Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 GeSiO AlC H
POSCAR found : 6 types and 203 ions
NWRITE = -1
NWRITE = -1
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!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 112 x 84 x 54...
creating 32 CUFFT plans with grid size 112 x 84 x 54...
creating 32 CUFFT plans with grid size 112 x 84 x 54...
creating 32 CUFFT plans with grid size 112 x 84 x 54...
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 -0.528820281769E+04 -0.52882E+04 -0.59007E+05 1560 0.170E+03
RMM: 2 0.860959760987E+03 0.61492E+04 -0.15407E+05 1560 0.340E+02
RMM: 3 0.104228783285E+04 0.18133E+03 -0.32937E+04 1560 0.208E+02
RMM: 4 -0.200119090632E+03 -0.12424E+04 -0.15627E+04 1560 0.158E+02
RMM: 5 -0.777115923444E+03 -0.57700E+03 -0.71873E+03 1560 0.118E+02
RMM: 6 -0.103728780869E+04 -0.26017E+03 -0.27176E+03 1560 0.788E+01
RMM: 7 -0.114170970259E+04 -0.10442E+03 -0.10563E+03 1560 0.496E+01
RMM: 8 -0.117607693975E+04 -0.34367E+02 -0.38851E+02 1560 0.270E+01
RMM: 9 -0.118460640957E+04 -0.85295E+01 -0.15099E+02 4116 0.182E+01
RMM: 10 -0.119187302714E+04 -0.72666E+01 -0.71165E+01 4798 0.766E+00
RMM: 11 -0.119271561556E+04 -0.84259E+00 -0.86738E+00 4715 0.260E+00
RMM: 12 -0.119288727612E+04 -0.17166E+00 -0.18571E+00 4895 0.997E-01 0.586E+01
RMM: 13 -0.109901447648E+04 0.93873E+02 -0.37397E+02 4689 0.128E+01 0.272E+01
RMM: 14 -0.109264990754E+04 0.63646E+01 -0.29029E+01 4684 0.343E+00 0.155E+01
RMM: 15 -0.109231263830E+04 0.33727E+00 -0.62679E+00 4392 0.223E+00 0.596E+00
RMM: 16 -0.109053316354E+04 0.17795E+01 -0.20155E+00 4175 0.125E+00 0.256E+00
RMM: 17 -0.109036993851E+04 0.16323E+00 -0.52132E-01 4596 0.642E-01 0.188E+00
RMM: 18 -0.109018033678E+04 0.18960E+00 -0.11449E-01 4449 0.330E-01 0.871E-01
RMM: 19 -0.109018115620E+04 -0.81942E-03 -0.48658E-02 4461 0.180E-01 0.716E-01
RMM: 20 -0.109016323391E+04 0.17922E-01 -0.31373E-02 3953 0.151E-01 0.355E-01
RMM: 21 -0.109015550574E+04 0.77282E-02 -0.25189E-02 3883 0.112E-01 0.206E-01
RMM: 22 -0.109015381719E+04 0.16885E-02 -0.66407E-03 3695 0.594E-02 0.139E-01
RMM: 23 -0.109015493583E+04 -0.11186E-02 -0.44587E-03 3466 0.477E-02 0.852E-02
RMM: 24 -0.109015754711E+04 -0.26113E-02 -0.40420E-03 3521 0.391E-02 0.544E-02
RMM: 25 -0.109015999705E+04 -0.24499E-02 -0.11643E-03 3308 0.243E-02 0.345E-02
RMM: 26 -0.109016267958E+04 -0.26825E-02 -0.74410E-04 3136 0.189E-02 0.244E-02
RMM: 27 -0.109016437532E+04 -0.16957E-02 -0.20050E-04 2481 0.121E-02 0.166E-02
RMM: 28 -0.109016626849E+04 -0.18932E-02 -0.14472E-04 2193 0.986E-03 0.112E-02
RMM: 29 -0.109016744565E+04 -0.11772E-02 -0.73757E-05 1923 0.738E-03 0.726E-03
RMM: 30 -0.109016808074E+04 -0.63509E-03 -0.50718E-05 1908 0.686E-03 0.465E-03
RMM: 31 -0.109016837552E+04 -0.29478E-03 -0.23590E-05 1780 0.645E-03 0.283E-03
RMM: 32 -0.109016850724E+04 -0.13172E-03 -0.47461E-05 1724 0.835E-03 0.159E-03
RMM: 33 -0.109016854798E+04 -0.40737E-04 -0.41378E-05 1423 0.825E-03
1 T= 703. E= -.10760847E+04 F= -.10901685E+04 E0= -.10901346E+04 EK= 0.14084E+02 SP= 0.00E+00 SK= 0.25E-09
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108933741622E+04 0.83109E+00 -0.49985E+01 3346 0.735E+00 0.156E+00
RMM: 2 -0.108957335181E+04 -0.23594E+00 -0.31495E+00 4243 0.222E+00 0.114E+00
RMM: 3 -0.108960212590E+04 -0.28774E-01 -0.41845E-01 4147 0.699E-01 0.784E-01
RMM: 4 -0.108961116764E+04 -0.90417E-02 -0.11109E-01 4168 0.325E-01 0.375E-01
RMM: 5 -0.108960778809E+04 0.33796E-02 -0.29057E-02 4244 0.149E-01 0.250E-01
RMM: 6 -0.108960539655E+04 0.23915E-02 -0.38365E-03 3545 0.609E-02 0.133E-01
RMM: 7 -0.108960515261E+04 0.24394E-03 -0.14996E-03 3260 0.367E-02 0.883E-02
RMM: 8 -0.108960518759E+04 -0.34983E-04 -0.70175E-04 3078 0.240E-02
2 T= 677. E= -.10760448E+04 F= -.10896052E+04 E0= -.10895717E+04 EK= 0.13560E+02 SP= -.26E-04 SK= 0.61E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108846436031E+04 0.11408E+01 -0.20829E+00 3091 0.119E+00 0.381E-01
RMM: 2 -0.108847347325E+04 -0.91129E-02 -0.13178E-01 3666 0.297E-01 0.274E-01
RMM: 3 -0.108847607339E+04 -0.26001E-02 -0.32344E-02 3566 0.117E-01 0.236E-01
RMM: 4 -0.108847675692E+04 -0.68354E-03 -0.37443E-03 3228 0.477E-02 0.200E-01
RMM: 5 -0.108847627503E+04 0.48190E-03 -0.21397E-03 3068 0.355E-02 0.937E-02
RMM: 6 -0.108847629614E+04 -0.21113E-04 -0.62710E-04 2850 0.216E-02
3 T= 625. E= -.10759701E+04 F= -.10884763E+04 E0= -.10884426E+04 EK= 0.12518E+02 SP= -.13E-01 SK= 0.15E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108775109197E+04 0.72518E+00 -0.12281E+00 3223 0.101E+00 0.370E-01
RMM: 2 -0.108775760459E+04 -0.65126E-02 -0.61205E-02 3569 0.234E-01 0.312E-01
RMM: 3 -0.108775733228E+04 0.27231E-03 -0.12137E-02 3299 0.901E-02 0.270E-01
RMM: 4 -0.108775709976E+04 0.23252E-03 -0.34132E-03 3057 0.463E-02 0.105E-01
RMM: 5 -0.108775794018E+04 -0.84042E-03 -0.13940E-03 3157 0.290E-02 0.114E-01
RMM: 6 -0.108775719688E+04 0.74330E-03 -0.25909E-04 2305 0.150E-02 0.352E-02
RMM: 7 -0.108775722579E+04 -0.28909E-04 -0.20697E-04 2131 0.114E-02
4 T= 591. E= -.10759635E+04 F= -.10877572E+04 E0= -.10877238E+04 EK= 0.11849E+02 SP= -.65E-01 SK= 0.90E-02
Information: wavefunction orthogonal band 774 0.8488
Information: wavefunction orthogonal band 775 0.8668
Information: wavefunction orthogonal band 776 0.8900
Information: wavefunction orthogonal band 771 0.8601
Information: wavefunction orthogonal band 772 0.8825
Information: wavefunction orthogonal band 773 0.8839
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108752053054E+04 0.23667E+00 -0.33001E-01 3798 0.555E-01 0.213E-01
RMM: 2 -0.108752298039E+04 -0.24499E-02 -0.28443E-02 3600 0.169E-01 0.169E-01
RMM: 3 -0.108752284859E+04 0.13180E-03 -0.65119E-03 3516 0.688E-02 0.127E-01
RMM: 4 -0.108752280644E+04 0.42151E-04 -0.12995E-03 3132 0.307E-02 0.720E-02
RMM: 5 -0.108752313710E+04 -0.33066E-03 -0.34534E-04 2507 0.177E-02 0.699E-02
RMM: 6 -0.108752304679E+04 0.90312E-04 -0.12284E-04 2020 0.129E-02
5 T= 582. E= -.10760011E+04 F= -.10875230E+04 E0= -.10874898E+04 EK= 0.11667E+02 SP= -.17E+00 SK= 0.27E-01
Information: wavefunction orthogonal band 777 0.8749
Information: wavefunction orthogonal band 778 0.8987
Information: wavefunction orthogonal band 774 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108721644995E+04 0.30669E+00 -0.46685E-01 3902 0.668E-01 0.250E-01
RMM: 2 -0.108721928884E+04 -0.28389E-02 -0.39297E-02 3826 0.200E-01 0.199E-01
RMM: 3 -0.108721992458E+04 -0.63574E-03 -0.81079E-03 3528 0.827E-02 0.163E-01
RMM: 4 -0.108721959703E+04 0.32755E-03 -0.22187E-03 3122 0.401E-02 0.827E-02
RMM: 5 -0.108721973526E+04 -0.13822E-03 -0.75394E-04 3123 0.231E-02 0.563E-02
RMM: 6 -0.108721968930E+04 0.45955E-04 -0.14057E-04 1951 0.120E-02
6 T= 573. E= -.10760161E+04 F= -.10872197E+04 E0= -.10871866E+04 EK= 0.11485E+02 SP= -.34E+00 SK= 0.57E-01
Information: wavefunction orthogonal band 775 0.8981
Information: wavefunction orthogonal band 776 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108654764483E+04 0.67209E+00 -0.55574E-01 4035 0.763E-01 0.231E-01
RMM: 2 -0.108655149371E+04 -0.38489E-02 -0.44087E-02 3976 0.224E-01 0.192E-01
RMM: 3 -0.108655253898E+04 -0.10453E-02 -0.13181E-02 3693 0.100E-01 0.203E-01
RMM: 4 -0.108655195682E+04 0.58217E-03 -0.15398E-03 3129 0.376E-02 0.128E-01
RMM: 5 -0.108655225402E+04 -0.29721E-03 -0.25525E-03 2943 0.337E-02 0.754E-02
RMM: 6 -0.108655204112E+04 0.21290E-03 -0.43915E-04 2817 0.194E-02 0.462E-02
RMM: 7 -0.108655200193E+04 0.39194E-04 -0.69347E-05 1807 0.927E-03
7 T= 549. E= -.10760115E+04 F= -.10865520E+04 E0= -.10865190E+04 EK= 0.11006E+02 SP= -.57E+00 SK= 0.10E+00
Information: wavefunction orthogonal band 772 0.8825
Information: wavefunction orthogonal band 773 0.8646
Information: wavefunction orthogonal band 770 0.8616
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108554960111E+04 0.10024E+01 -0.56413E-01 3874 0.803E-01 0.157E-01
RMM: 2 -0.108555382156E+04 -0.42204E-02 -0.45859E-02 3929 0.244E-01 0.132E-01
RMM: 3 -0.108555451447E+04 -0.69292E-03 -0.96148E-03 3818 0.959E-02 0.133E-01
RMM: 4 -0.108555438785E+04 0.12662E-03 -0.13359E-03 3251 0.356E-02 0.107E-01
RMM: 5 -0.108555444123E+04 -0.53379E-04 -0.82470E-04 2886 0.240E-02
8 T= 512. E= -.10759902E+04 F= -.10855544E+04 E0= -.10855215E+04 EK= 0.10260E+02 SP= -.88E+00 SK= 0.18E+00
Information: wavefunction orthogonal band 773 0.8688
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108455401240E+04 0.10004E+01 -0.74459E-01 3726 0.915E-01 0.246E-01
RMM: 2 -0.108455986496E+04 -0.58526E-02 -0.62093E-02 4127 0.284E-01 0.246E-01
RMM: 3 -0.108455871544E+04 0.11495E-02 -0.99435E-03 3876 0.102E-01 0.191E-01
RMM: 4 -0.108455834977E+04 0.36567E-03 -0.24017E-03 3460 0.441E-02 0.130E-01
RMM: 5 -0.108455875281E+04 -0.40304E-03 -0.19294E-03 2998 0.332E-02 0.938E-02
RMM: 6 -0.108455839891E+04 0.35389E-03 -0.49166E-04 2898 0.210E-02 0.454E-02
RMM: 7 -0.108455835410E+04 0.44813E-04 -0.91025E-05 1857 0.106E-02
9 T= 479. E= -.10759486E+04 F= -.10845584E+04 E0= -.10845257E+04 EK= 0.95875E+01 SP= -.13E+01 SK= 0.30E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108415961664E+04 0.39878E+00 -0.82436E-01 3860 0.916E-01 0.314E-01
RMM: 2 -0.108416585652E+04 -0.62399E-02 -0.67186E-02 4042 0.272E-01 0.304E-01
RMM: 3 -0.108416478660E+04 0.10699E-02 -0.13446E-02 3970 0.107E-01 0.265E-01
RMM: 4 -0.108416424085E+04 0.54575E-03 -0.23819E-03 3259 0.427E-02 0.177E-01
RMM: 5 -0.108416509414E+04 -0.85329E-03 -0.29927E-03 3013 0.388E-02 0.124E-01
RMM: 6 -0.108416431061E+04 0.78353E-03 -0.53849E-04 2893 0.224E-02 0.511E-02
RMM: 7 -0.108416427368E+04 0.36935E-04 -0.13718E-04 2028 0.112E-02
10 T= 477. E= -.10759392E+04 F= -.10841643E+04 E0= -.10841319E+04 EK= 0.95512E+01 SP= -.18E+01 SK= 0.46E+00
Information: wavefunction orthogonal band 768 0.8364
Information: wavefunction orthogonal band 769 0.8680
Information: wavefunction orthogonal band 770 0.8458
Information: wavefunction orthogonal band 776 0.8557
Information: wavefunction orthogonal band 777 0.8622
Information: wavefunction orthogonal band 766 0.8559
Information: wavefunction orthogonal band 767 0.8373
Information: wavefunction orthogonal band 768 0.8245
Information: wavefunction orthogonal band 769 0.8097
Information: wavefunction orthogonal band 773 0.8557
Information: wavefunction orthogonal band 774 0.8632
Information: wavefunction orthogonal band 775 0.8604
Information: wavefunction orthogonal band 777 0.8693
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108449162109E+04 -0.32731E+00 -0.34224E-01 4042 0.578E-01 0.170E-01
RMM: 2 -0.108449448315E+04 -0.28621E-02 -0.31623E-02 3945 0.177E-01 0.133E-01
RMM: 3 -0.108449522205E+04 -0.73890E-03 -0.91455E-03 3831 0.772E-02 0.137E-01
RMM: 4 -0.108449497669E+04 0.24536E-03 -0.93122E-04 3015 0.280E-02 0.953E-02
RMM: 5 -0.108449519628E+04 -0.21959E-03 -0.95144E-04 2899 0.240E-02 0.588E-02
RMM: 6 -0.108449517157E+04 0.24707E-04 -0.32114E-04 2656 0.164E-02
11 T= 512. E= -.10760031E+04 F= -.10844952E+04 E0= -.10844630E+04 EK= 0.10259E+02 SP= -.24E+01 SK= 0.65E+00
Information: wavefunction orthogonal band 767 0.8080
Information: wavefunction orthogonal band 765 0.8809
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108470523838E+04 -0.21004E+00 -0.40853E-01 3891 0.604E-01 0.210E-01
RMM: 2 -0.108470851672E+04 -0.32783E-02 -0.38701E-02 3858 0.181E-01 0.159E-01
RMM: 3 -0.108470935076E+04 -0.83405E-03 -0.87657E-03 3720 0.727E-02 0.132E-01
RMM: 4 -0.108470944884E+04 -0.98080E-04 -0.14339E-03 3138 0.307E-02 0.110E-01
RMM: 5 -0.108470948237E+04 -0.33530E-04 -0.70884E-04 2887 0.226E-02
12 T= 547. E= -.10760517E+04 F= -.10847095E+04 E0= -.10846775E+04 EK= 0.10967E+02 SP= -.31E+01 SK= 0.82E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108411401918E+04 0.59543E+00 -0.76593E-01 3840 0.855E-01 0.323E-01
RMM: 2 -0.108411895099E+04 -0.49318E-02 -0.64021E-02 3953 0.249E-01 0.239E-01
RMM: 3 -0.108412032677E+04 -0.13758E-02 -0.16204E-02 3824 0.105E-01 0.227E-01
RMM: 4 -0.108411947343E+04 0.85334E-03 -0.24370E-03 3213 0.425E-02 0.132E-01
RMM: 5 -0.108411984686E+04 -0.37343E-03 -0.10103E-03 2983 0.271E-02 0.852E-02
RMM: 6 -0.108411953683E+04 0.31002E-03 -0.42877E-04 2722 0.186E-02 0.359E-02
RMM: 7 -0.108411952291E+04 0.13921E-04 -0.92313E-05 1827 0.102E-02
13 T= 550. E= -.10760223E+04 F= -.10841195E+04 E0= -.10840877E+04 EK= 0.11028E+02 SP= -.39E+01 SK= 0.10E+01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108309089001E+04 0.10286E+01 -0.12408E+00 3881 0.113E+00 0.288E-01
RMM: 2 -0.108309927761E+04 -0.83876E-02 -0.94400E-02 4107 0.338E-01 0.272E-01
RMM: 3 -0.108309979568E+04 -0.51807E-03 -0.19951E-02 4000 0.131E-01 0.254E-01
RMM: 4 -0.108309948082E+04 0.31486E-03 -0.30732E-03 3446 0.507E-02 0.195E-01
RMM: 5 -0.108309985126E+04 -0.37044E-03 -0.19178E-03 3030 0.373E-02 0.957E-02
RMM: 6 -0.108309940154E+04 0.44972E-03 -0.54978E-04 2972 0.227E-02 0.387E-02
RMM: 7 -0.108309936947E+04 0.32068E-04 -0.11428E-04 1981 0.112E-02
14 T= 536. E= -.10759637E+04 F= -.10830994E+04 E0= -.10830677E+04 EK= 0.10740E+02 SP= -.48E+01 SK= 0.12E+01
Information: wavefunction orthogonal band 766 0.8210
Information: wavefunction orthogonal band 762 0.8917
Information: wavefunction orthogonal band 763 0.8632
Information: wavefunction orthogonal band 764 0.8367
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108244651073E+04 0.65289E+00 -0.92400E-01 4049 0.948E-01 0.303E-01
RMM: 2 -0.108245337694E+04 -0.68662E-02 -0.79636E-02 4043 0.280E-01 0.253E-01
RMM: 3 -0.108245519199E+04 -0.18151E-02 -0.21220E-02 3981 0.121E-01 0.248E-01
RMM: 4 -0.108245442409E+04 0.76790E-03 -0.29341E-03 3316 0.469E-02 0.161E-01
RMM: 5 -0.108245459212E+04 -0.16803E-03 -0.25549E-03 3115 0.360E-02 0.702E-02
RMM: 6 -0.108245444897E+04 0.14315E-03 -0.57061E-04 2877 0.213E-02 0.489E-02
RMM: 7 -0.108245442067E+04 0.28301E-04 -0.10872E-04 1974 0.111E-02
15 T= 541. E= -.10759585E+04 F= -.10824544E+04 E0= -.10824232E+04 EK= 0.10831E+02 SP= -.58E+01 SK= 0.14E+01
Information: wavefunction orthogonal band 772 0.8842
Information: wavefunction orthogonal band 773 0.8759
Information: wavefunction orthogonal band 759 0.8892
Information: wavefunction orthogonal band 760 0.8634
Information: wavefunction orthogonal band 762 0.8481
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108230728608E+04 0.14716E+00 -0.55707E-01 4066 0.749E-01 0.237E-01
RMM: 2 -0.108231136654E+04 -0.40805E-02 -0.48600E-02 4068 0.226E-01 0.177E-01
RMM: 3 -0.108231270324E+04 -0.13367E-02 -0.14662E-02 3930 0.994E-02 0.165E-01
RMM: 4 -0.108231228992E+04 0.41331E-03 -0.19574E-03 3200 0.402E-02 0.860E-02
RMM: 5 -0.108231244051E+04 -0.15059E-03 -0.68935E-04 3151 0.232E-02 0.568E-02
RMM: 6 -0.108231238453E+04 0.55975E-04 -0.21060E-04 2132 0.139E-02
16 T= 572. E= -.10759963E+04 F= -.10823124E+04 E0= -.10822814E+04 EK= 0.11470E+02 SP= -.68E+01 SK= 0.16E+01
Information: wavefunction orthogonal band 765 0.8756
Information: wavefunction orthogonal band 774 0.8790
Information: wavefunction orthogonal band 775 0.8919
Information: wavefunction orthogonal band 776 0.8911
Information: wavefunction orthogonal band 777 0.8978
Information: wavefunction orthogonal band 772 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108217885037E+04 0.13359E+00 -0.64150E-01 4090 0.809E-01 0.288E-01
RMM: 2 -0.108218356604E+04 -0.47157E-02 -0.54942E-02 4047 0.238E-01 0.226E-01
RMM: 3 -0.108218505343E+04 -0.14874E-02 -0.18905E-02 4040 0.109E-01 0.228E-01
RMM: 4 -0.108218409895E+04 0.95447E-03 -0.29626E-03 3164 0.441E-02 0.108E-01
RMM: 5 -0.108218450747E+04 -0.40851E-03 -0.17807E-03 3132 0.314E-02 0.831E-02
RMM: 6 -0.108218423509E+04 0.27238E-03 -0.36798E-04 2517 0.173E-02 0.461E-02
RMM: 7 -0.108218423837E+04 -0.32840E-05 -0.10991E-04 1972 0.109E-02
17 T= 611. E= -.10760159E+04 F= -.10821842E+04 E0= -.10821534E+04 EK= 0.12247E+02 SP= -.79E+01 SK= 0.18E+01
Information: wavefunction orthogonal band 767 0.8950
Information: wavefunction orthogonal band 770 0.8985
Information: wavefunction orthogonal band 758 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108172874939E+04 0.45549E+00 -0.76379E-01 4065 0.905E-01 0.265E-01
RMM: 2 -0.108173404945E+04 -0.53001E-02 -0.61157E-02 4082 0.255E-01 0.208E-01
RMM: 3 -0.108173588375E+04 -0.18343E-02 -0.21121E-02 4111 0.113E-01 0.217E-01
RMM: 4 -0.108173492728E+04 0.95647E-03 -0.24109E-03 3229 0.428E-02 0.121E-01
RMM: 5 -0.108173512963E+04 -0.20235E-03 -0.24401E-03 3065 0.338E-02 0.687E-02
RMM: 6 -0.108173495708E+04 0.17255E-03 -0.39243E-04 2679 0.195E-02 0.442E-02
RMM: 7 -0.108173493136E+04 0.25719E-04 -0.11628E-04 2005 0.110E-02
18 T= 640. E= -.10760146E+04 F= -.10817349E+04 E0= -.10817045E+04 EK= 0.12816E+02 SP= -.90E+01 SK= 0.19E+01
Information: wavefunction orthogonal band 764 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108092165814E+04 0.81330E+00 -0.78178E-01 4108 0.964E-01 0.195E-01
RMM: 2 -0.108092797328E+04 -0.63151E-02 -0.65358E-02 4075 0.277E-01 0.149E-01
RMM: 3 -0.108092995729E+04 -0.19840E-02 -0.21301E-02 4169 0.120E-01 0.154E-01
RMM: 4 -0.108092977146E+04 0.18583E-03 -0.19700E-03 3425 0.399E-02 0.122E-01
RMM: 5 -0.108092975829E+04 0.13170E-04 -0.11347E-03 3054 0.274E-02 0.665E-02
RMM: 6 -0.108092974416E+04 0.14130E-04 -0.95987E-04 3027 0.233E-02
19 T= 654. E= -.10760026E+04 F= -.10809297E+04 E0= -.10808995E+04 EK= 0.13105E+02 SP= -.10E+02 SK= 0.20E+01
Information: wavefunction orthogonal band 761 0.8896
Information: wavefunction orthogonal band 762 0.8871
Information: wavefunction orthogonal band 763 0.8535
Information: wavefunction orthogonal band 764 0.8406
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107996452661E+04 0.96523E+00 -0.10007E+00 4167 0.111E+00 0.262E-01
RMM: 2 -0.107997232509E+04 -0.77985E-02 -0.84115E-02 4083 0.325E-01 0.174E-01
RMM: 3 -0.107997505325E+04 -0.27282E-02 -0.27941E-02 4233 0.145E-01 0.185E-01
RMM: 4 -0.107997450888E+04 0.54436E-03 -0.26076E-03 3415 0.471E-02 0.126E-01
RMM: 5 -0.107997456793E+04 -0.59048E-04 -0.18839E-03 3096 0.352E-02 0.601E-02
RMM: 6 -0.107997458915E+04 -0.21222E-04 -0.53194E-04 3084 0.202E-02
20 T= 664. E= -.10759645E+04 F= -.10799746E+04 E0= -.10799448E+04 EK= 0.13313E+02 SP= -.11E+02 SK= 0.21E+01
Information: wavefunction orthogonal band 766 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107946162950E+04 0.51294E+00 -0.14108E+00 4149 0.125E+00 0.349E-01
RMM: 2 -0.107947233493E+04 -0.10705E-01 -0.11835E-01 4136 0.367E-01 0.262E-01
RMM: 3 -0.107947631553E+04 -0.39806E-02 -0.41314E-02 4366 0.166E-01 0.281E-01
RMM: 4 -0.107947523340E+04 0.10821E-02 -0.32943E-03 3438 0.536E-02 0.205E-01
RMM: 5 -0.107947541742E+04 -0.18401E-03 -0.66818E-03 3098 0.554E-02 0.980E-02
RMM: 6 -0.107947532623E+04 0.91186E-04 -0.10408E-03 3183 0.282E-02 0.895E-02
RMM: 7 -0.107947507580E+04 0.25043E-03 -0.30233E-04 2277 0.159E-02 0.485E-02
RMM: 8 -0.107947504853E+04 0.27274E-04 -0.92496E-04 2665 0.203E-02
21 T= 700. E= -.10759341E+04 F= -.10794750E+04 E0= -.10794456E+04 EK= 0.14025E+02 SP= -.13E+02 SK= 0.21E+01
Information: wavefunction orthogonal band 759 0.8616
Information: wavefunction orthogonal band 762 0.8695
Information: wavefunction orthogonal band 768 0.8962
Information: wavefunction orthogonal band 756 0.8358
Information: wavefunction orthogonal band 757 0.8567
Information: wavefunction orthogonal band 759 0.8983
Information: wavefunction orthogonal band 761 0.8742
Information: wavefunction orthogonal band 762 0.8924
Information: wavefunction orthogonal band 763 0.8997
Information: wavefunction orthogonal band 764 0.8885
Information: wavefunction orthogonal band 765 0.8857
Information: wavefunction orthogonal band 771 0.8854
Information: wavefunction orthogonal band 774 0.8835
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107986804342E+04 -0.39297E+00 -0.10958E+00 4113 0.104E+00 0.330E-01
RMM: 2 -0.107987865788E+04 -0.10614E-01 -0.12500E-01 4268 0.340E-01 0.266E-01
RMM: 3 -0.107988163637E+04 -0.29785E-02 -0.37201E-02 4449 0.142E-01 0.235E-01
RMM: 4 -0.107988110510E+04 0.53126E-03 -0.31188E-03 3319 0.497E-02 0.166E-01
RMM: 5 -0.107988106318E+04 0.41927E-04 -0.20285E-03 3111 0.354E-02 0.704E-02
RMM: 6 -0.107988105910E+04 0.40740E-05 -0.74074E-04 3186 0.225E-02
22 T= 782. E= -.10759896E+04 F= -.10798811E+04 E0= -.10798519E+04 EK= 0.15658E+02 SP= -.14E+02 SK= 0.21E+01
Information: wavefunction orthogonal band 756 0.8612
Information: wavefunction orthogonal band 757 0.8672
Information: wavefunction orthogonal band 758 0.8808
Information: wavefunction orthogonal band 762 0.8928
Information: wavefunction orthogonal band 766 0.8930
Information: wavefunction orthogonal band 756 0.8472
Information: wavefunction orthogonal band 766 0.8965
Information: wavefunction orthogonal band 767 0.8854
Information: wavefunction orthogonal band 768 0.8852
Information: wavefunction orthogonal band 769 0.8975
Information: wavefunction orthogonal band 773 0.8718
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108051583563E+04 -0.63477E+00 -0.11092E+00 4075 0.100E+00 0.381E-01
RMM: 2 -0.108052631528E+04 -0.10480E-01 -0.13155E-01 4330 0.319E-01 0.253E-01
RMM: 3 -0.108052940338E+04 -0.30881E-02 -0.32681E-02 4341 0.130E-01 0.191E-01
RMM: 4 -0.108052937018E+04 0.33192E-04 -0.48407E-03 3452 0.520E-02 0.151E-01
RMM: 5 -0.108052916827E+04 0.20191E-03 -0.14075E-03 3153 0.299E-02 0.806E-02
RMM: 6 -0.108052925196E+04 -0.83690E-04 -0.59654E-04 3043 0.209E-02
23 T= 880. E= -.10760578E+04 F= -.10805293E+04 E0= -.10805004E+04 EK= 0.17630E+02 SP= -.15E+02 SK= 0.19E+01
Information: wavefunction orthogonal band 744 0.8835
Information: wavefunction orthogonal band 745 0.8984
Information: wavefunction orthogonal band 748 0.8970
Information: wavefunction orthogonal band 749 0.8992
Information: wavefunction orthogonal band 751 0.8782
Information: wavefunction orthogonal band 752 0.8871
Information: wavefunction orthogonal band 753 0.8914
Information: wavefunction orthogonal band 754 0.8601
Information: wavefunction orthogonal band 755 0.8899
Information: wavefunction orthogonal band 765 0.8924
Information: wavefunction orthogonal band 771 0.8839
Information: wavefunction orthogonal band 753 0.8989
Information: wavefunction orthogonal band 754 0.8671
Information: wavefunction orthogonal band 768 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108044240535E+04 0.86763E-01 -0.18312E+00 4130 0.132E+00 0.484E-01
RMM: 2 -0.108045534802E+04 -0.12943E-01 -0.17000E-01 4236 0.376E-01 0.345E-01
RMM: 3 -0.108046045739E+04 -0.51094E-02 -0.50984E-02 4355 0.161E-01 0.289E-01
RMM: 4 -0.108045917624E+04 0.12812E-02 -0.61032E-03 3547 0.639E-02 0.184E-01
RMM: 5 -0.108045922438E+04 -0.48142E-04 -0.25445E-03 3231 0.376E-02 0.976E-02
RMM: 6 -0.108045922685E+04 -0.24628E-05 -0.90790E-04 3199 0.240E-02
24 T= 946. E= -.10760785E+04 F= -.10804592E+04 E0= -.10804309E+04 EK= 0.18957E+02 SP= -.16E+02 SK= 0.15E+01
Information: wavefunction orthogonal band 753 0.8969
Information: wavefunction orthogonal band 754 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107935731172E+04 0.11019E+01 -0.18754E+00 4166 0.143E+00 0.329E-01
RMM: 2 -0.107937298669E+04 -0.15675E-01 -0.16901E-01 4179 0.412E-01 0.244E-01
RMM: 3 -0.107937898682E+04 -0.60001E-02 -0.61531E-02 4497 0.180E-01 0.261E-01
RMM: 4 -0.107937840253E+04 0.58430E-03 -0.49590E-03 3595 0.582E-02 0.202E-01
RMM: 5 -0.107937855789E+04 -0.15536E-03 -0.33832E-03 3160 0.428E-02 0.995E-02
RMM: 6 -0.107937862583E+04 -0.67943E-04 -0.16734E-03 3193 0.308E-02 0.911E-02
RMM: 7 -0.107937838109E+04 0.24474E-03 -0.26234E-04 2568 0.155E-02 0.630E-02
RMM: 8 -0.107937828478E+04 0.96306E-04 -0.38981E-04 2423 0.147E-02
25 T= 961. E= -.10760146E+04 F= -.10793783E+04 E0= -.10793505E+04 EK= 0.19262E+02 SP= -.17E+02 SK= 0.12E+01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107814831035E+04 0.12301E+01 -0.25419E+00 4174 0.161E+00 0.503E-01
RMM: 2 -0.107816461930E+04 -0.16309E-01 -0.20147E-01 4148 0.460E-01 0.387E-01
RMM: 3 -0.107817020770E+04 -0.55884E-02 -0.66114E-02 4418 0.202E-01 0.256E-01
RMM: 4 -0.107816996062E+04 0.24709E-03 -0.80842E-03 3731 0.808E-02 0.173E-01
RMM: 5 -0.107816928988E+04 0.67074E-03 -0.21013E-03 3267 0.391E-02 0.878E-02
RMM: 6 -0.107816938847E+04 -0.98597E-04 -0.57859E-04 3138 0.217E-02
26 T= 963. E= -.10759299E+04 F= -.10781694E+04 E0= -.10781421E+04 EK= 0.19297E+02 SP= -.18E+02 SK= 0.88E+00
Information: wavefunction orthogonal band 756 0.8877
Information: wavefunction orthogonal band 757 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107790817091E+04 0.26112E+00 -0.19510E+00 4145 0.142E+00 0.442E-01
RMM: 2 -0.107792835388E+04 -0.20183E-01 -0.21833E-01 4353 0.429E-01 0.376E-01
RMM: 3 -0.107793323263E+04 -0.48788E-02 -0.60760E-02 4528 0.172E-01 0.355E-01
RMM: 4 -0.107793208152E+04 0.11511E-02 -0.58723E-03 3530 0.637E-02 0.219E-01
RMM: 5 -0.107793247918E+04 -0.39766E-03 -0.38485E-03 3239 0.442E-02 0.775E-02
RMM: 6 -0.107793243944E+04 0.39742E-04 -0.96689E-04 3156 0.257E-02
27 T= 999. E= -.10759778E+04 F= -.10779324E+04 E0= -.10779055E+04 EK= 0.20013E+02 SP= -.19E+02 SK= 0.60E+00
Information: wavefunction orthogonal band 736 0.8865
Information: wavefunction orthogonal band 737 0.8819
Information: wavefunction orthogonal band 738 0.8998
Information: wavefunction orthogonal band 741 0.8982
Information: wavefunction orthogonal band 742 0.8902
Information: wavefunction orthogonal band 746 0.8858
Information: wavefunction orthogonal band 747 0.8916
Information: wavefunction orthogonal band 748 0.8993
Information: wavefunction orthogonal band 749 0.8959
Information: wavefunction orthogonal band 753 0.8951
Information: wavefunction orthogonal band 754 0.8517
Information: wavefunction orthogonal band 755 0.8364
Information: wavefunction orthogonal band 757 0.8792
Information: wavefunction orthogonal band 758 0.8789
Information: wavefunction orthogonal band 759 0.8614
Information: wavefunction orthogonal band 760 0.8830
Information: wavefunction orthogonal band 761 0.8620
Information: wavefunction orthogonal band 762 0.8830
Information: wavefunction orthogonal band 763 0.8883
Information: wavefunction orthogonal band 743 0.8996
Information: wavefunction orthogonal band 746 0.8986
Information: wavefunction orthogonal band 750 0.8829
Information: wavefunction orthogonal band 752 0.8872
Information: wavefunction orthogonal band 757 0.8858
Information: wavefunction orthogonal band 758 0.8669
Information: wavefunction orthogonal band 759 0.8824
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107810830811E+04 -0.17583E+00 -0.13333E+00 4053 0.116E+00 0.348E-01
RMM: 2 -0.107812629807E+04 -0.17990E-01 -0.18856E-01 4437 0.373E-01 0.308E-01
RMM: 3 -0.107812906285E+04 -0.27648E-02 -0.41670E-02 4485 0.138E-01 0.276E-01
RMM: 4 -0.107812843121E+04 0.63164E-03 -0.44362E-03 3474 0.537E-02 0.174E-01
RMM: 5 -0.107812870896E+04 -0.27776E-03 -0.36457E-03 3162 0.412E-02 0.599E-02
RMM: 6 -0.107812878696E+04 -0.77999E-04 -0.83824E-04 3110 0.238E-02
28 T= 1047. E= -.10760429E+04 F= -.10781288E+04 E0= -.10781025E+04 EK= 0.20974E+02 SP= -.19E+02 SK= 0.34E+00
Information: wavefunction orthogonal band 695 0.8867
Information: wavefunction orthogonal band 696 0.8946
Information: wavefunction orthogonal band 698 0.8966
Information: wavefunction orthogonal band 714 0.8979
Information: wavefunction orthogonal band 719 0.8996
Information: wavefunction orthogonal band 721 0.8980
Information: wavefunction orthogonal band 722 0.8942
Information: wavefunction orthogonal band 723 0.8959
Information: wavefunction orthogonal band 724 0.8865
Information: wavefunction orthogonal band 725 0.8885
Information: wavefunction orthogonal band 728 0.8963
Information: wavefunction orthogonal band 729 0.8815
Information: wavefunction orthogonal band 735 0.8967
Information: wavefunction orthogonal band 751 0.8957
Information: wavefunction orthogonal band 752 0.8839
Information: wavefunction orthogonal band 766 0.8971
Information: wavefunction orthogonal band 702 0.8985
Information: wavefunction orthogonal band 733 0.8969
Information: wavefunction orthogonal band 737 0.8972
Information: wavefunction orthogonal band 738 0.8858
Information: wavefunction orthogonal band 739 0.8971
Information: wavefunction orthogonal band 741 0.8997
Information: wavefunction orthogonal band 742 0.8955
Information: wavefunction orthogonal band 743 0.8936
Information: wavefunction orthogonal band 744 0.8890
Information: wavefunction orthogonal band 745 0.8777
Information: wavefunction orthogonal band 746 0.8788
Information: wavefunction orthogonal band 747 0.8876
Information: wavefunction orthogonal band 748 0.9000
Information: wavefunction orthogonal band 749 0.8701
Information: wavefunction orthogonal band 753 0.8939
Information: wavefunction orthogonal band 760 0.8786
Information: wavefunction orthogonal band 761 0.8812
Information: wavefunction orthogonal band 762 0.8843
Information: wavefunction orthogonal band 763 0.8866
Information: wavefunction orthogonal band 764 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107780093342E+04 0.32778E+00 -0.17650E+00 4124 0.132E+00 0.434E-01
RMM: 2 -0.107782198795E+04 -0.21055E-01 -0.22124E-01 4404 0.394E-01 0.386E-01
RMM: 3 -0.107782460655E+04 -0.26186E-02 -0.40857E-02 4535 0.141E-01 0.335E-01
RMM: 4 -0.107782432100E+04 0.28555E-03 -0.49516E-03 3481 0.562E-02 0.253E-01
RMM: 5 -0.107782427895E+04 0.42043E-04 -0.12837E-02 3183 0.643E-02 0.126E-01
RMM: 6 -0.107782413015E+04 0.14880E-03 -0.15621E-03 3058 0.356E-02 0.114E-01
RMM: 7 -0.107782386977E+04 0.26038E-03 -0.33868E-04 2614 0.164E-02 0.925E-02
RMM: 8 -0.107782360254E+04 0.26722E-03 -0.19297E-03 2812 0.246E-02 0.192E-02
RMM: 9 -0.107782369410E+04 -0.91556E-04 -0.91712E-04 2862 0.193E-02
29 T= 1062. E= -.10760439E+04 F= -.10778237E+04 E0= -.10777977E+04 EK= 0.21270E+02 SP= -.20E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 746 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107684555286E+04 0.97805E+00 -0.17980E+00 4155 0.140E+00 0.329E-01
RMM: 2 -0.107686142822E+04 -0.15875E-01 -0.17902E-01 4254 0.406E-01 0.252E-01
RMM: 3 -0.107686598986E+04 -0.45616E-02 -0.54681E-02 4534 0.164E-01 0.186E-01
RMM: 4 -0.107686647557E+04 -0.48571E-03 -0.50429E-03 3717 0.597E-02 0.145E-01
RMM: 5 -0.107686597349E+04 0.50207E-03 -0.14253E-03 3214 0.325E-02 0.560E-02
RMM: 6 -0.107686603699E+04 -0.63494E-04 -0.54972E-04 3135 0.197E-02
30 T= 1032. E= -.10760264E+04 F= -.10768660E+04 E0= -.10768406E+04 EK= 0.20667E+02 SP= -.20E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 742 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107544792539E+04 0.14180E+01 -0.17040E+00 4171 0.138E+00 0.311E-01
RMM: 2 -0.107546443377E+04 -0.16508E-01 -0.17350E-01 4221 0.404E-01 0.208E-01
RMM: 3 -0.107547047541E+04 -0.60416E-02 -0.58423E-02 4582 0.171E-01 0.209E-01
RMM: 4 -0.107547013000E+04 0.34541E-03 -0.46586E-03 3825 0.566E-02 0.162E-01
RMM: 5 -0.107547032638E+04 -0.19638E-03 -0.41998E-03 3218 0.445E-02 0.897E-02
RMM: 6 -0.107547047726E+04 -0.15088E-03 -0.14996E-03 3244 0.299E-02 0.965E-02
RMM: 7 -0.107547025900E+04 0.21827E-03 -0.21088E-04 2213 0.147E-02 0.710E-02
RMM: 8 -0.107547013044E+04 0.12856E-03 -0.80311E-04 2627 0.190E-02 0.173E-02
RMM: 9 -0.107547016292E+04 -0.32482E-04 -0.38666E-04 2487 0.144E-02
31 T= 968. E= -.10759911E+04 F= -.10754702E+04 E0= -.10754450E+04 EK= 0.19399E+02 SP= -.20E+02 SK= 0.12E-04
Information: wavefunction orthogonal band 741 0.8882
Information: wavefunction orthogonal band 745 0.8961
Information: wavefunction orthogonal band 747 0.8944
Information: wavefunction orthogonal band 749 0.8819
Information: wavefunction orthogonal band 751 0.8904
Information: wavefunction orthogonal band 753 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107411351610E+04 0.13566E+01 -0.21466E+00 4144 0.155E+00 0.348E-01
RMM: 2 -0.107413384866E+04 -0.20333E-01 -0.21492E-01 4212 0.469E-01 0.264E-01
RMM: 3 -0.107414060615E+04 -0.67575E-02 -0.70542E-02 4553 0.200E-01 0.254E-01
RMM: 4 -0.107414020730E+04 0.39886E-03 -0.58379E-03 3875 0.676E-02 0.191E-01
RMM: 5 -0.107414032008E+04 -0.11278E-03 -0.30784E-03 3224 0.440E-02 0.685E-02
RMM: 6 -0.107414036694E+04 -0.46867E-04 -0.10748E-03 3312 0.273E-02 0.620E-02
RMM: 7 -0.107414020864E+04 0.15830E-03 -0.19467E-04 2132 0.143E-02 0.340E-02
RMM: 8 -0.107414018319E+04 0.25455E-04 -0.17457E-04 2003 0.125E-02
32 T= 901. E= -.10759267E+04 F= -.10741402E+04 E0= -.10741154E+04 EK= 0.18045E+02 SP= -.20E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 736 0.8979
Information: wavefunction orthogonal band 749 0.8897
Information: wavefunction orthogonal band 752 0.8521
Information: wavefunction orthogonal band 754 0.8971
Information: wavefunction orthogonal band 755 0.8686
Information: wavefunction orthogonal band 756 0.8949
Information: wavefunction orthogonal band 690 0.8991
Information: wavefunction orthogonal band 732 0.8995
Information: wavefunction orthogonal band 742 0.8969
Information: wavefunction orthogonal band 744 0.8952
Information: wavefunction orthogonal band 746 0.8852
Information: wavefunction orthogonal band 748 0.8954
Information: wavefunction orthogonal band 749 0.8999
Information: wavefunction orthogonal band 750 0.8833
Information: wavefunction orthogonal band 751 0.8707
Information: wavefunction orthogonal band 752 0.8872
Information: wavefunction orthogonal band 753 0.8906
Information: wavefunction orthogonal band 754 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107366790715E+04 0.47230E+00 -0.24717E+00 4123 0.158E+00 0.502E-01
RMM: 2 -0.107368805352E+04 -0.20146E-01 -0.25656E-01 4308 0.480E-01 0.374E-01
RMM: 3 -0.107369308055E+04 -0.50270E-02 -0.69281E-02 4553 0.195E-01 0.240E-01
RMM: 4 -0.107369474555E+04 -0.16650E-02 -0.94661E-03 3919 0.789E-02 0.210E-01
RMM: 5 -0.107369322108E+04 0.15245E-02 -0.17202E-03 3269 0.385E-02 0.811E-02
RMM: 6 -0.107369338106E+04 -0.15997E-03 -0.67785E-04 3131 0.221E-02 0.519E-02
RMM: 7 -0.107369325963E+04 0.12143E-03 -0.21639E-04 2102 0.140E-02 0.248E-02
RMM: 8 -0.107369325178E+04 0.78509E-05 -0.59220E-05 1860 0.116E-02
33 T= 868. E= -.10759177E+04 F= -.10736933E+04 E0= -.10736688E+04 EK= 0.17399E+02 SP= -.20E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 712 0.8970
Information: wavefunction orthogonal band 741 0.8805
Information: wavefunction orthogonal band 744 0.8956
Information: wavefunction orthogonal band 745 0.8925
Information: wavefunction orthogonal band 746 0.8729
Information: wavefunction orthogonal band 747 0.8648
Information: wavefunction orthogonal band 748 0.8402
Information: wavefunction orthogonal band 750 0.8944
Information: wavefunction orthogonal band 755 0.8938
Information: wavefunction orthogonal band 761 0.8986
Information: wavefunction orthogonal band 762 0.8971
Information: wavefunction orthogonal band 684 0.8954
Information: wavefunction orthogonal band 689 0.8905
Information: wavefunction orthogonal band 694 0.8995
Information: wavefunction orthogonal band 701 0.8993
Information: wavefunction orthogonal band 702 0.8990
Information: wavefunction orthogonal band 714 0.8971
Information: wavefunction orthogonal band 738 0.8877
Information: wavefunction orthogonal band 740 0.8908
Information: wavefunction orthogonal band 744 0.8797
Information: wavefunction orthogonal band 745 0.8775
Information: wavefunction orthogonal band 746 0.8685
Information: wavefunction orthogonal band 747 0.8771
Information: wavefunction orthogonal band 748 0.8690
Information: wavefunction orthogonal band 749 0.8837
Information: wavefunction orthogonal band 755 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107413848648E+04 -0.44523E+00 -0.19484E+00 4092 0.137E+00 0.381E-01
RMM: 2 -0.107416030975E+04 -0.21823E-01 -0.25160E-01 4426 0.431E-01 0.309E-01
RMM: 3 -0.107416433094E+04 -0.40212E-02 -0.50891E-02 4519 0.162E-01 0.216E-01
RMM: 4 -0.107416544826E+04 -0.11173E-02 -0.68668E-03 3723 0.668E-02 0.138E-01
RMM: 5 -0.107416491119E+04 0.53707E-03 -0.20445E-03 3267 0.370E-02 0.617E-02
RMM: 6 -0.107416492245E+04 -0.11261E-04 -0.47259E-04 2658 0.197E-02
34 T= 872. E= -.10760095E+04 F= -.10741649E+04 E0= -.10741407E+04 EK= 0.17472E+02 SP= -.19E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 680 0.8979
Information: wavefunction orthogonal band 685 0.8996
Information: wavefunction orthogonal band 686 0.8907
Information: wavefunction orthogonal band 694 0.8998
Information: wavefunction orthogonal band 697 0.8986
Information: wavefunction orthogonal band 700 0.8921
Information: wavefunction orthogonal band 704 0.8896
Information: wavefunction orthogonal band 706 0.8974
Information: wavefunction orthogonal band 708 0.8980
Information: wavefunction orthogonal band 709 0.8996
Information: wavefunction orthogonal band 712 0.8968
Information: wavefunction orthogonal band 713 0.8959
Information: wavefunction orthogonal band 717 0.8913
Information: wavefunction orthogonal band 722 0.8994
Information: wavefunction orthogonal band 723 0.8933
Information: wavefunction orthogonal band 725 0.8906
Information: wavefunction orthogonal band 726 0.8692
Information: wavefunction orthogonal band 727 0.8985
Information: wavefunction orthogonal band 728 0.8803
Information: wavefunction orthogonal band 729 0.8820
Information: wavefunction orthogonal band 730 0.8978
Information: wavefunction orthogonal band 731 0.8624
Information: wavefunction orthogonal band 733 0.8727
Information: wavefunction orthogonal band 734 0.8801
Information: wavefunction orthogonal band 738 0.8922
Information: wavefunction orthogonal band 739 0.8900
Information: wavefunction orthogonal band 747 0.8900
Information: wavefunction orthogonal band 760 0.8931
Information: wavefunction orthogonal band 708 0.8932
Information: wavefunction orthogonal band 710 0.8844
Information: wavefunction orthogonal band 712 0.8935
Information: wavefunction orthogonal band 713 0.8954
Information: wavefunction orthogonal band 717 0.8979
Information: wavefunction orthogonal band 718 0.8883
Information: wavefunction orthogonal band 720 0.8961
Information: wavefunction orthogonal band 721 0.8988
Information: wavefunction orthogonal band 722 0.8981
Information: wavefunction orthogonal band 723 0.8838
Information: wavefunction orthogonal band 724 0.8793
Information: wavefunction orthogonal band 726 0.8784
Information: wavefunction orthogonal band 728 0.8678
Information: wavefunction orthogonal band 730 0.8693
Information: wavefunction orthogonal band 733 0.8942
Information: wavefunction orthogonal band 743 0.8940
Information: wavefunction orthogonal band 746 0.8907
Information: wavefunction orthogonal band 747 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107428206697E+04 -0.11716E+00 -0.18647E+00 4088 0.137E+00 0.398E-01
RMM: 2 -0.107430168194E+04 -0.19615E-01 -0.20888E-01 4369 0.392E-01 0.358E-01
RMM: 3 -0.107430550893E+04 -0.38270E-02 -0.49836E-02 4465 0.150E-01 0.336E-01
RMM: 4 -0.107430505822E+04 0.45070E-03 -0.57717E-03 3660 0.556E-02 0.258E-01
RMM: 5 -0.107430539514E+04 -0.33691E-03 -0.72787E-03 3121 0.545E-02 0.881E-02
RMM: 6 -0.107430545741E+04 -0.62268E-04 -0.15453E-03 3298 0.325E-02 0.893E-02
RMM: 7 -0.107430518767E+04 0.26973E-03 -0.23622E-04 2355 0.147E-02 0.565E-02
RMM: 8 -0.107430519238E+04 -0.47035E-05 -0.18786E-03 2778 0.248E-02 0.414E-02
RMM: 9 -0.107430512279E+04 0.69591E-04 -0.23909E-04 2004 0.127E-02
35 T= 855. E= -.10760763E+04 F= -.10743051E+04 E0= -.10742813E+04 EK= 0.17139E+02 SP= -.19E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 751 0.8939
Information: wavefunction orthogonal band 744 0.8993
Information: wavefunction orthogonal band 745 0.8990
Information: wavefunction orthogonal band 748 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107318731471E+04 0.11179E+01 -0.18378E+00 4094 0.141E+00 0.380E-01
RMM: 2 -0.107320225740E+04 -0.14943E-01 -0.16272E-01 4150 0.380E-01 0.295E-01
RMM: 3 -0.107320744596E+04 -0.51886E-02 -0.53454E-02 4407 0.161E-01 0.284E-01
RMM: 4 -0.107320656634E+04 0.87962E-03 -0.48259E-03 3650 0.571E-02 0.192E-01
RMM: 5 -0.107320666350E+04 -0.97163E-04 -0.30740E-03 3125 0.405E-02 0.566E-02
RMM: 6 -0.107320675396E+04 -0.90464E-04 -0.95590E-04 3289 0.248E-02
36 T= 780. E= -.10760180E+04 F= -.10732068E+04 E0= -.10731832E+04 EK= 0.15628E+02 SP= -.19E+02 SK= 0.26E+00
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107173346380E+04 0.14732E+01 -0.24885E+00 4045 0.166E+00 0.450E-01
RMM: 2 -0.107174597185E+04 -0.12508E-01 -0.17098E-01 4111 0.451E-01 0.331E-01
RMM: 3 -0.107175029979E+04 -0.43279E-02 -0.50654E-02 4399 0.187E-01 0.251E-01
RMM: 4 -0.107174976692E+04 0.53286E-03 -0.69319E-03 3681 0.720E-02 0.180E-01
RMM: 5 -0.107174941695E+04 0.34997E-03 -0.17065E-03 3227 0.353E-02 0.890E-02
RMM: 6 -0.107174948868E+04 -0.71727E-04 -0.73706E-04 3106 0.235E-02
37 T= 691. E= -.10758867E+04 F= -.10717495E+04 E0= -.10717260E+04 EK= 0.13838E+02 SP= -.18E+02 SK= 0.28E+00
Information: wavefunction orthogonal band 749 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107162362588E+04 0.12579E+00 -0.27804E+00 4129 0.174E+00 0.545E-01
RMM: 2 -0.107164274108E+04 -0.19115E-01 -0.22268E-01 4155 0.467E-01 0.419E-01
RMM: 3 -0.107164920910E+04 -0.64680E-02 -0.69236E-02 4487 0.204E-01 0.389E-01
RMM: 4 -0.107164708177E+04 0.21273E-02 -0.74754E-03 3595 0.755E-02 0.234E-01
RMM: 5 -0.107164732998E+04 -0.24821E-03 -0.58572E-03 3241 0.524E-02 0.720E-02
RMM: 6 -0.107164729364E+04 0.36338E-04 -0.80618E-04 2985 0.263E-02
38 T= 663. E= -.10759105E+04 F= -.10716473E+04 E0= -.10716241E+04 EK= 0.13290E+02 SP= -.18E+02 SK= 0.26E+00
Information: wavefunction orthogonal band 749 0.8537
Information: wavefunction orthogonal band 750 0.8887
Information: wavefunction orthogonal band 751 0.8939
Information: wavefunction orthogonal band 752 0.8822
Information: wavefunction orthogonal band 753 0.8808
Information: wavefunction orthogonal band 751 0.8698
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107258571493E+04 -0.93838E+00 -0.10677E+00 4021 0.106E+00 0.317E-01
RMM: 2 -0.107259896474E+04 -0.13250E-01 -0.13338E-01 4412 0.323E-01 0.301E-01
RMM: 3 -0.107260001402E+04 -0.10493E-02 -0.30381E-02 4278 0.122E-01 0.272E-01
RMM: 4 -0.107259968007E+04 0.33395E-03 -0.31660E-03 3541 0.448E-02 0.198E-01
RMM: 5 -0.107260012061E+04 -0.44054E-03 -0.31173E-03 3152 0.398E-02 0.813E-02
RMM: 6 -0.107259988353E+04 0.23707E-03 -0.91642E-04 3198 0.251E-02 0.498E-02
RMM: 7 -0.107259984702E+04 0.36515E-04 -0.17621E-04 2117 0.119E-02
39 T= 686. E= -.10760131E+04 F= -.10725998E+04 E0= -.10725769E+04 EK= 0.13738E+02 SP= -.17E+02 SK= 0.25E+00
Information: wavefunction orthogonal band 739 0.8865
Information: wavefunction orthogonal band 740 0.8966
Information: wavefunction orthogonal band 741 0.8923
Information: wavefunction orthogonal band 742 0.8979
Information: wavefunction orthogonal band 743 0.8961
Information: wavefunction orthogonal band 745 0.8862
Information: wavefunction orthogonal band 746 0.8941
Information: wavefunction orthogonal band 748 0.8927
Information: wavefunction orthogonal band 722 0.8794
Information: wavefunction orthogonal band 725 0.8753
Information: wavefunction orthogonal band 729 0.8815
Information: wavefunction orthogonal band 731 0.8906
Information: wavefunction orthogonal band 732 0.8967
Information: wavefunction orthogonal band 733 0.8984
Information: wavefunction orthogonal band 734 0.8915
Information: wavefunction orthogonal band 735 0.8779
Information: wavefunction orthogonal band 737 0.8886
Information: wavefunction orthogonal band 739 0.8849
Information: wavefunction orthogonal band 742 0.8873
Information: wavefunction orthogonal band 743 0.8848
Information: wavefunction orthogonal band 745 0.8959
Information: wavefunction orthogonal band 747 0.8849
Information: wavefunction orthogonal band 752 0.8837
Information: wavefunction orthogonal band 753 0.8844
Information: wavefunction orthogonal band 754 0.8849
Information: wavefunction orthogonal band 756 0.9000
Information: wavefunction orthogonal band 757 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107317875453E+04 -0.57887E+00 -0.14184E+00 4001 0.114E+00 0.458E-01
RMM: 2 -0.107319184676E+04 -0.13092E-01 -0.14494E-01 4310 0.324E-01 0.380E-01
RMM: 3 -0.107319434647E+04 -0.24997E-02 -0.35215E-02 4229 0.127E-01 0.344E-01
RMM: 4 -0.107319255227E+04 0.17942E-02 -0.59007E-03 3307 0.574E-02 0.169E-01
RMM: 5 -0.107319298158E+04 -0.42930E-03 -0.51725E-03 3197 0.462E-02 0.788E-02
RMM: 6 -0.107319283141E+04 0.15017E-03 -0.60382E-04 2869 0.237E-02 0.592E-02
RMM: 7 -0.107319275967E+04 0.71740E-04 -0.63252E-04 2662 0.174E-02
40 T= 694. E= -.10760317E+04 F= -.10731928E+04 E0= -.10731699E+04 EK= 0.13909E+02 SP= -.17E+02 SK= 0.24E+00
Information: wavefunction orthogonal band 751 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107303759654E+04 0.15523E+00 -0.14653E+00 4099 0.122E+00 0.338E-01
RMM: 2 -0.107304923430E+04 -0.11638E-01 -0.13278E-01 4250 0.334E-01 0.293E-01
RMM: 3 -0.107305187749E+04 -0.26432E-02 -0.38782E-02 4328 0.136E-01 0.287E-01
RMM: 4 -0.107305077880E+04 0.10987E-02 -0.42217E-03 3452 0.498E-02 0.190E-01
RMM: 5 -0.107305086700E+04 -0.88206E-04 -0.59803E-03 3083 0.470E-02 0.694E-02
RMM: 6 -0.107305089629E+04 -0.29286E-04 -0.11243E-03 3217 0.274E-02 0.661E-02
RMM: 7 -0.107305077754E+04 0.11875E-03 -0.19182E-04 2205 0.130E-02 0.354E-02
RMM: 8 -0.107305077291E+04 0.46378E-05 -0.47222E-04 2508 0.149E-02
41 T= 669. E= -.10760088E+04 F= -.10730508E+04 E0= -.10730281E+04 EK= 0.13397E+02 SP= -.17E+02 SK= 0.23E+00
Information: wavefunction orthogonal band 751 0.8996
Information: wavefunction orthogonal band 745 0.8827
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107249097088E+04 0.55981E+00 -0.13781E+00 4122 0.127E+00 0.251E-01
RMM: 2 -0.107250309675E+04 -0.12126E-01 -0.11915E-01 4143 0.355E-01 0.196E-01
RMM: 3 -0.107250683751E+04 -0.37408E-02 -0.41158E-02 4383 0.151E-01 0.199E-01
RMM: 4 -0.107250672746E+04 0.11005E-03 -0.38056E-03 3634 0.500E-02 0.144E-01
RMM: 5 -0.107250677929E+04 -0.51826E-04 -0.18278E-03 3069 0.339E-02 0.305E-02
RMM: 6 -0.107250682953E+04 -0.50240E-04 -0.51045E-04 2877 0.190E-02
42 T= 625. E= -.10759723E+04 F= -.10725068E+04 E0= -.10724842E+04 EK= 0.12531E+02 SP= -.16E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 748 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107215135550E+04 0.35542E+00 -0.15209E+00 4104 0.129E+00 0.358E-01
RMM: 2 -0.107216309737E+04 -0.11742E-01 -0.13695E-01 4168 0.371E-01 0.254E-01
RMM: 3 -0.107216763597E+04 -0.45386E-02 -0.48114E-02 4422 0.164E-01 0.199E-01
RMM: 4 -0.107216746218E+04 0.17379E-03 -0.54993E-03 3653 0.611E-02 0.142E-01
RMM: 5 -0.107216732431E+04 0.13787E-03 -0.15116E-03 3229 0.328E-02 0.597E-02
RMM: 6 -0.107216746886E+04 -0.14455E-03 -0.63906E-04 3097 0.207E-02 0.490E-02
RMM: 7 -0.107216733924E+04 0.12961E-03 -0.13598E-04 2004 0.129E-02 0.231E-02
RMM: 8 -0.107216734673E+04 -0.74853E-05 -0.25912E-04 2197 0.146E-02
43 T= 596. E= -.10759239E+04 F= -.10721673E+04 E0= -.10721450E+04 EK= 0.11935E+02 SP= -.16E+02 SK= 0.15E+00
Information: wavefunction orthogonal band 748 0.8826
Information: wavefunction orthogonal band 749 0.8715
Information: wavefunction orthogonal band 713 0.8999
Information: wavefunction orthogonal band 736 0.8957
Information: wavefunction orthogonal band 737 0.8748
Information: wavefunction orthogonal band 738 0.8907
Information: wavefunction orthogonal band 739 0.8842
Information: wavefunction orthogonal band 740 0.8837
Information: wavefunction orthogonal band 741 0.8885
Information: wavefunction orthogonal band 742 0.8960
Information: wavefunction orthogonal band 743 0.8980
Information: wavefunction orthogonal band 747 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107272175433E+04 -0.55442E+00 -0.16444E+00 4084 0.127E+00 0.379E-01
RMM: 2 -0.107273534084E+04 -0.13587E-01 -0.16535E-01 4256 0.381E-01 0.315E-01
RMM: 3 -0.107273865970E+04 -0.33189E-02 -0.45982E-02 4438 0.153E-01 0.197E-01
RMM: 4 -0.107273999989E+04 -0.13402E-02 -0.67523E-03 3647 0.633E-02 0.160E-01
RMM: 5 -0.107273880711E+04 0.11928E-02 -0.15226E-03 3265 0.341E-02 0.613E-02
RMM: 6 -0.107273884912E+04 -0.42006E-04 -0.43617E-04 2728 0.181E-02
44 T= 611. E= -.10759282E+04 F= -.10727388E+04 E0= -.10727165E+04 EK= 0.12247E+02 SP= -.16E+02 SK= 0.11E+00
Information: wavefunction orthogonal band 702 0.8981
Information: wavefunction orthogonal band 710 0.8992
Information: wavefunction orthogonal band 717 0.8967
Information: wavefunction orthogonal band 718 0.8908
Information: wavefunction orthogonal band 719 0.8967
Information: wavefunction orthogonal band 720 0.8874
Information: wavefunction orthogonal band 721 0.8862
Information: wavefunction orthogonal band 722 0.8926
Information: wavefunction orthogonal band 723 0.8881
Information: wavefunction orthogonal band 724 0.8577
Information: wavefunction orthogonal band 725 0.8660
Information: wavefunction orthogonal band 726 0.8690
Information: wavefunction orthogonal band 727 0.8978
Information: wavefunction orthogonal band 728 0.8426
Information: wavefunction orthogonal band 729 0.8613
Information: wavefunction orthogonal band 730 0.8642
Information: wavefunction orthogonal band 731 0.8848
Information: wavefunction orthogonal band 732 0.8895
Information: wavefunction orthogonal band 733 0.8804
Information: wavefunction orthogonal band 734 0.8907
Information: wavefunction orthogonal band 736 0.8913
Information: wavefunction orthogonal band 743 0.8979
Information: wavefunction orthogonal band 746 0.8737
Information: wavefunction orthogonal band 750 0.8999
Information: wavefunction orthogonal band 751 0.8964
Information: wavefunction orthogonal band 752 0.8981
Information: wavefunction orthogonal band 753 0.8731
Information: wavefunction orthogonal band 754 0.8755
Information: wavefunction orthogonal band 755 0.8994
Information: wavefunction orthogonal band 695 0.8917
Information: wavefunction orthogonal band 696 0.8496
Information: wavefunction orthogonal band 697 0.8859
Information: wavefunction orthogonal band 698 0.8798
Information: wavefunction orthogonal band 699 0.8768
Information: wavefunction orthogonal band 702 0.8855
Information: wavefunction orthogonal band 706 0.8762
Information: wavefunction orthogonal band 711 0.8971
Information: wavefunction orthogonal band 715 0.8897
Information: wavefunction orthogonal band 729 0.8916
Information: wavefunction orthogonal band 732 0.8824
Information: wavefunction orthogonal band 735 0.8691
Information: wavefunction orthogonal band 736 0.8904
Information: wavefunction orthogonal band 744 0.8505
Information: wavefunction orthogonal band 745 0.8843
Information: wavefunction orthogonal band 750 0.8781
Information: wavefunction orthogonal band 752 0.8903
Information: wavefunction orthogonal band 759 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107411837593E+04 -0.13796E+01 -0.13067E+00 4051 0.110E+00 0.323E-01
RMM: 2 -0.107413192302E+04 -0.13547E-01 -0.14948E-01 4383 0.340E-01 0.284E-01
RMM: 3 -0.107413489637E+04 -0.29733E-02 -0.39777E-02 4345 0.132E-01 0.272E-01
RMM: 4 -0.107413448280E+04 0.41357E-03 -0.43973E-03 3566 0.482E-02 0.203E-01
RMM: 5 -0.107413472633E+04 -0.24354E-03 -0.45538E-03 3149 0.443E-02 0.647E-02
RMM: 6 -0.107413482925E+04 -0.10292E-03 -0.10724E-03 3194 0.267E-02 0.670E-02
RMM: 7 -0.107413465172E+04 0.17753E-03 -0.16369E-04 2134 0.134E-02 0.350E-02
RMM: 8 -0.107413467604E+04 -0.24322E-04 -0.64886E-04 2543 0.177E-02
45 T= 665. E= -.10760174E+04 F= -.10741347E+04 E0= -.10741126E+04 EK= 0.13325E+02 SP= -.15E+02 SK= 0.85E-01
Information: wavefunction orthogonal band 738 0.8902
Information: wavefunction orthogonal band 739 0.8988
Information: wavefunction orthogonal band 741 0.8772
Information: wavefunction orthogonal band 743 0.8599
Information: wavefunction orthogonal band 744 0.8672
Information: wavefunction orthogonal band 746 0.8680
Information: wavefunction orthogonal band 677 0.8859
Information: wavefunction orthogonal band 679 0.8475
Information: wavefunction orthogonal band 687 0.8948
Information: wavefunction orthogonal band 696 0.8991
Information: wavefunction orthogonal band 698 0.8923
Information: wavefunction orthogonal band 699 0.8976
Information: wavefunction orthogonal band 700 0.8779
Information: wavefunction orthogonal band 701 0.8990
Information: wavefunction orthogonal band 708 0.8971
Information: wavefunction orthogonal band 715 0.8945
Information: wavefunction orthogonal band 716 0.8961
Information: wavefunction orthogonal band 717 0.8768
Information: wavefunction orthogonal band 718 0.8666
Information: wavefunction orthogonal band 719 0.8924
Information: wavefunction orthogonal band 720 0.8613
Information: wavefunction orthogonal band 721 0.8843
Information: wavefunction orthogonal band 722 0.8926
Information: wavefunction orthogonal band 723 0.8870
Information: wavefunction orthogonal band 726 0.8879
Information: wavefunction orthogonal band 729 0.8745
Information: wavefunction orthogonal band 730 0.8881
Information: wavefunction orthogonal band 754 0.8971
Information: wavefunction orthogonal band 758 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107516151265E+04 -0.10269E+01 -0.14325E+00 3898 0.119E+00 0.327E-01
RMM: 2 -0.107517536659E+04 -0.13854E-01 -0.14850E-01 4240 0.342E-01 0.293E-01
RMM: 3 -0.107517902250E+04 -0.36559E-02 -0.45517E-02 4110 0.135E-01 0.300E-01
RMM: 4 -0.107517860394E+04 0.41856E-03 -0.38331E-03 3510 0.456E-02 0.257E-01
RMM: 5 -0.107517855011E+04 0.53827E-04 -0.92983E-03 3116 0.549E-02 0.922E-02
RMM: 6 -0.107517898241E+04 -0.43230E-03 -0.30549E-03 3335 0.374E-02 0.120E-01
RMM: 7 -0.107517859323E+04 0.38918E-03 -0.30376E-04 2563 0.149E-02 0.879E-02
RMM: 8 -0.107517846516E+04 0.12807E-03 -0.40170E-03 2779 0.322E-02 0.545E-02
RMM: 9 -0.107517837273E+04 0.92435E-04 -0.57494E-04 2163 0.167E-02
46 T= 703. E= -.10760774E+04 F= -.10751784E+04 E0= -.10751565E+04 EK= 0.14082E+02 SP= -.15E+02 SK= 0.78E-01
Information: wavefunction orthogonal band 703 0.8923
Information: wavefunction orthogonal band 713 0.8902
Information: wavefunction orthogonal band 714 0.8826
Information: wavefunction orthogonal band 715 0.8746
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107505472608E+04 0.12374E+00 -0.17696E+00 4062 0.134E+00 0.353E-01
RMM: 2 -0.107506741355E+04 -0.12687E-01 -0.14387E-01 4067 0.348E-01 0.257E-01
RMM: 3 -0.107507200903E+04 -0.45955E-02 -0.49147E-02 4156 0.149E-01 0.223E-01
RMM: 4 -0.107507219243E+04 -0.18340E-03 -0.50271E-03 3520 0.529E-02 0.177E-01
RMM: 5 -0.107507217516E+04 0.17278E-04 -0.48218E-03 3185 0.464E-02 0.947E-02
RMM: 6 -0.107507215964E+04 0.15521E-04 -0.98351E-04 3150 0.264E-02
47 T= 688. E= -.10760455E+04 F= -.10750722E+04 E0= -.10750505E+04 EK= 0.13777E+02 SP= -.15E+02 SK= 0.76E-01
Information: wavefunction orthogonal band 711 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107435223473E+04 0.71994E+00 -0.20216E+00 4068 0.146E+00 0.396E-01
RMM: 2 -0.107436471300E+04 -0.12478E-01 -0.15594E-01 4058 0.401E-01 0.308E-01
RMM: 3 -0.107436934867E+04 -0.46357E-02 -0.51077E-02 4308 0.174E-01 0.297E-01
RMM: 4 -0.107436825063E+04 0.10980E-02 -0.59960E-03 3460 0.636E-02 0.180E-01
RMM: 5 -0.107436843832E+04 -0.18769E-03 -0.20572E-03 3298 0.369E-02 0.855E-02
RMM: 6 -0.107436837785E+04 0.60467E-04 -0.83036E-04 3141 0.231E-02
48 T= 646. E= -.10759555E+04 F= -.10743684E+04 E0= -.10743470E+04 EK= 0.12948E+02 SP= -.15E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 704 0.8825
Information: wavefunction orthogonal band 707 0.8920
Information: wavefunction orthogonal band 709 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107430010311E+04 0.68335E-01 -0.24607E+00 4073 0.161E+00 0.440E-01
RMM: 2 -0.107432301654E+04 -0.22913E-01 -0.23365E-01 4202 0.449E-01 0.370E-01
RMM: 3 -0.107432989553E+04 -0.68790E-02 -0.79796E-02 4358 0.196E-01 0.402E-01
RMM: 4 -0.107432882180E+04 0.10737E-02 -0.62074E-03 3637 0.624E-02 0.336E-01
RMM: 5 -0.107432944685E+04 -0.62505E-03 -0.22118E-02 3129 0.831E-02 0.149E-01
RMM: 6 -0.107432951509E+04 -0.68238E-04 -0.42882E-03 3341 0.492E-02 0.162E-01
RMM: 7 -0.107432874552E+04 0.76957E-03 -0.52399E-04 2775 0.196E-02 0.115E-01
RMM: 8 -0.107432855107E+04 0.19446E-03 -0.71363E-03 2970 0.426E-02 0.587E-02
RMM: 9 -0.107432846561E+04 0.85458E-04 -0.62524E-04 2412 0.217E-02
49 T= 636. E= -.10759481E+04 F= -.10743285E+04 E0= -.10743073E+04 EK= 0.12736E+02 SP= -.14E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 683 0.8977
Information: wavefunction orthogonal band 688 0.8983
Information: wavefunction orthogonal band 738 0.8970
Information: wavefunction orthogonal band 739 0.8956
Information: wavefunction orthogonal band 740 0.8885
Information: wavefunction orthogonal band 741 0.8749
Information: wavefunction orthogonal band 742 0.8665
Information: wavefunction orthogonal band 743 0.8794
Information: wavefunction orthogonal band 744 0.8983
Information: wavefunction orthogonal band 745 0.8903
Information: wavefunction orthogonal band 688 0.8659
Information: wavefunction orthogonal band 689 0.8669
Information: wavefunction orthogonal band 690 0.8819
Information: wavefunction orthogonal band 691 0.8606
Information: wavefunction orthogonal band 692 0.8560
Information: wavefunction orthogonal band 693 0.8789
Information: wavefunction orthogonal band 694 0.8681
Information: wavefunction orthogonal band 695 0.8896
Information: wavefunction orthogonal band 696 0.8579
Information: wavefunction orthogonal band 697 0.8634
Information: wavefunction orthogonal band 698 0.8580
Information: wavefunction orthogonal band 699 0.8832
Information: wavefunction orthogonal band 701 0.8626
Information: wavefunction orthogonal band 702 0.8579
Information: wavefunction orthogonal band 703 0.8623
Information: wavefunction orthogonal band 704 0.8555
Information: wavefunction orthogonal band 708 0.8728
Information: wavefunction orthogonal band 709 0.8745
Information: wavefunction orthogonal band 710 0.8618
Information: wavefunction orthogonal band 711 0.8479
Information: wavefunction orthogonal band 712 0.8675
Information: wavefunction orthogonal band 713 0.8665
Information: wavefunction orthogonal band 714 0.8696
Information: wavefunction orthogonal band 715 0.8806
Information: wavefunction orthogonal band 716 0.8702
Information: wavefunction orthogonal band 717 0.8654
Information: wavefunction orthogonal band 718 0.8867
Information: wavefunction orthogonal band 719 0.8866
Information: wavefunction orthogonal band 720 0.8895
Information: wavefunction orthogonal band 721 0.8737
Information: wavefunction orthogonal band 722 0.8894
Information: wavefunction orthogonal band 723 0.8955
Information: wavefunction orthogonal band 724 0.8838
Information: wavefunction orthogonal band 725 0.8989
Information: wavefunction orthogonal band 726 0.8970
Information: wavefunction orthogonal band 727 0.8973
Information: wavefunction orthogonal band 731 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107505971081E+04 -0.73116E+00 -0.13779E+00 3945 0.120E+00 0.342E-01
RMM: 2 -0.107507272293E+04 -0.13012E-01 -0.13756E-01 4165 0.345E-01 0.289E-01
RMM: 3 -0.107507671164E+04 -0.39887E-02 -0.43258E-02 4216 0.142E-01 0.254E-01
RMM: 4 -0.107507626479E+04 0.44685E-03 -0.52424E-03 3363 0.556E-02 0.130E-01
RMM: 5 -0.107507641016E+04 -0.14538E-03 -0.20666E-03 3298 0.317E-02 0.554E-02
RMM: 6 -0.107507641157E+04 -0.14025E-05 -0.41070E-04 2342 0.163E-02
50 T= 662. E= -.10760203E+04 F= -.10750764E+04 E0= -.10750555E+04 EK= 0.13260E+02 SP= -.14E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 684 0.8975
Information: wavefunction orthogonal band 685 0.8741
Information: wavefunction orthogonal band 687 0.8876
Information: wavefunction orthogonal band 688 0.8753
Information: wavefunction orthogonal band 689 0.8801
Information: wavefunction orthogonal band 690 0.8884
Information: wavefunction orthogonal band 691 0.8886
Information: wavefunction orthogonal band 692 0.8849
Information: wavefunction orthogonal band 693 0.8955
Information: wavefunction orthogonal band 695 0.8939
Information: wavefunction orthogonal band 697 0.8928
Information: wavefunction orthogonal band 700 0.8986
Information: wavefunction orthogonal band 701 0.8936
Information: wavefunction orthogonal band 705 0.8873
Information: wavefunction orthogonal band 722 0.8914
Information: wavefunction orthogonal band 723 0.8915
Information: wavefunction orthogonal band 726 0.8957
Information: wavefunction orthogonal band 727 0.8859
Information: wavefunction orthogonal band 729 0.8855
Information: wavefunction orthogonal band 730 0.8836
Information: wavefunction orthogonal band 731 0.8905
Information: wavefunction orthogonal band 732 0.8920
Information: wavefunction orthogonal band 733 0.8913
Information: wavefunction orthogonal band 734 0.8878
Information: wavefunction orthogonal band 735 0.8767
Information: wavefunction orthogonal band 740 0.8981
Information: wavefunction orthogonal band 744 0.8963
Information: wavefunction orthogonal band 748 0.8858
Information: wavefunction orthogonal band 749 0.8781
Information: wavefunction orthogonal band 750 0.8805
Information: wavefunction orthogonal band 751 0.8849
Information: wavefunction orthogonal band 752 0.8969
Information: wavefunction orthogonal band 753 0.8931
Information: wavefunction orthogonal band 756 0.8988
Information: wavefunction orthogonal band 758 0.8923
Information: wavefunction orthogonal band 763 0.8933
Information: wavefunction orthogonal band 681 0.8724
Information: wavefunction orthogonal band 682 0.8573
Information: wavefunction orthogonal band 683 0.8657
Information: wavefunction orthogonal band 684 0.8906
Information: wavefunction orthogonal band 691 0.8856
Information: wavefunction orthogonal band 692 0.8784
Information: wavefunction orthogonal band 732 0.8985
Information: wavefunction orthogonal band 735 0.8992
Information: wavefunction orthogonal band 737 0.8878
Information: wavefunction orthogonal band 738 0.8923
Information: wavefunction orthogonal band 739 0.8968
Information: wavefunction orthogonal band 740 0.8901
Information: wavefunction orthogonal band 741 0.8885
Information: wavefunction orthogonal band 742 0.8951
Information: wavefunction orthogonal band 743 0.8929
Information: wavefunction orthogonal band 744 0.8972
Information: wavefunction orthogonal band 745 0.8960
Information: wavefunction orthogonal band 746 0.8840
Information: wavefunction orthogonal band 747 0.8864
Information: wavefunction orthogonal band 748 0.8913
Information: wavefunction orthogonal band 749 0.8902
Information: wavefunction orthogonal band 750 0.8959
Information: wavefunction orthogonal band 751 0.8948
Information: wavefunction orthogonal band 752 0.8984
Information: wavefunction orthogonal band 753 0.8938
Information: wavefunction orthogonal band 754 0.8929
Information: wavefunction orthogonal band 755 0.8951
Information: wavefunction orthogonal band 756 0.8992
Information: wavefunction orthogonal band 757 0.8908
Information: wavefunction orthogonal band 762 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107560693022E+04 -0.53052E+00 -0.12818E+00 4036 0.112E+00 0.371E-01
RMM: 2 -0.107561752274E+04 -0.10593E-01 -0.11894E-01 4139 0.313E-01 0.307E-01
RMM: 3 -0.107562076714E+04 -0.32444E-02 -0.38171E-02 4162 0.132E-01 0.276E-01
RMM: 4 -0.107562004286E+04 0.72428E-03 -0.39296E-03 3300 0.493E-02 0.178E-01
RMM: 5 -0.107562022196E+04 -0.17910E-03 -0.46828E-03 3164 0.431E-02 0.668E-02
RMM: 6 -0.107562019106E+04 0.30901E-04 -0.86867E-04 3008 0.239E-02
51 T= 680. E= -.10760603E+04 F= -.10756202E+04 E0= -.10755995E+04 EK= 0.13626E+02 SP= -.14E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 742 0.8993
Information: wavefunction orthogonal band 680 0.8982
Information: wavefunction orthogonal band 681 0.8732
Information: wavefunction orthogonal band 682 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107533736676E+04 0.28286E+00 -0.14034E+00 4054 0.121E+00 0.314E-01
RMM: 2 -0.107534948681E+04 -0.12120E-01 -0.12612E-01 4148 0.330E-01 0.271E-01
RMM: 3 -0.107535285348E+04 -0.33667E-02 -0.41310E-02 4189 0.141E-01 0.300E-01
RMM: 4 -0.107535230728E+04 0.54620E-03 -0.31454E-03 3386 0.436E-02 0.266E-01
RMM: 5 -0.107535205985E+04 0.24744E-03 -0.13363E-02 3160 0.651E-02 0.116E-01
RMM: 6 -0.107535280934E+04 -0.74949E-03 -0.53413E-03 3402 0.466E-02 0.163E-01
RMM: 7 -0.107535221907E+04 0.59026E-03 -0.39617E-04 2691 0.172E-02 0.129E-01
RMM: 8 -0.107535174345E+04 0.47562E-03 -0.58757E-03 2904 0.400E-02 0.340E-02
RMM: 9 -0.107535179235E+04 -0.48902E-04 -0.78452E-04 2667 0.226E-02
52 T= 661. E= -.10760404E+04 F= -.10753518E+04 E0= -.10753314E+04 EK= 0.13251E+02 SP= -.14E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 673 0.8605
Information: wavefunction orthogonal band 674 0.8966
Information: wavefunction orthogonal band 675 0.8986
Information: wavefunction orthogonal band 681 0.8667
Information: wavefunction orthogonal band 682 0.8565
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107451287756E+04 0.83887E+00 -0.13970E+00 4057 0.125E+00 0.313E-01
RMM: 2 -0.107452140369E+04 -0.85261E-02 -0.98615E-02 4046 0.332E-01 0.235E-01
RMM: 3 -0.107452434518E+04 -0.29415E-02 -0.31719E-02 4184 0.145E-01 0.231E-01
RMM: 4 -0.107452351585E+04 0.82934E-03 -0.40635E-03 3367 0.528E-02 0.117E-01
RMM: 5 -0.107452361783E+04 -0.10199E-03 -0.14467E-03 3215 0.300E-02 0.544E-02
RMM: 6 -0.107452360598E+04 0.11849E-04 -0.45442E-04 2491 0.172E-02
53 T= 618. E= -.10759888E+04 F= -.10745236E+04 E0= -.10745034E+04 EK= 0.12372E+02 SP= -.14E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 681 0.8747
Information: wavefunction orthogonal band 682 0.8799
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107384388395E+04 0.67973E+00 -0.14860E+00 4080 0.130E+00 0.344E-01
RMM: 2 -0.107385347893E+04 -0.95950E-02 -0.11452E-01 4047 0.347E-01 0.258E-01
RMM: 3 -0.107385688499E+04 -0.34061E-02 -0.37917E-02 4191 0.155E-01 0.192E-01
RMM: 4 -0.107385661835E+04 0.26663E-03 -0.55197E-03 3522 0.601E-02 0.125E-01
RMM: 5 -0.107385644973E+04 0.16862E-03 -0.13066E-03 3228 0.301E-02 0.656E-02
RMM: 6 -0.107385651343E+04 -0.63700E-04 -0.43271E-04 2824 0.180E-02
54 T= 583. E= -.10759545E+04 F= -.10738565E+04 E0= -.10738366E+04 EK= 0.11679E+02 SP= -.14E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 739 0.8984
Information: wavefunction orthogonal band 672 0.8666
Information: wavefunction orthogonal band 681 0.8858
Information: wavefunction orthogonal band 682 0.8964
Information: wavefunction orthogonal band 683 0.8780
Information: wavefunction orthogonal band 684 0.8635
Information: wavefunction orthogonal band 685 0.8771
Information: wavefunction orthogonal band 686 0.8921
Information: wavefunction orthogonal band 687 0.8939
Information: wavefunction orthogonal band 688 0.8874
Information: wavefunction orthogonal band 689 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107384252488E+04 0.13925E-01 -0.12476E+00 4049 0.118E+00 0.330E-01
RMM: 2 -0.107385183868E+04 -0.93138E-02 -0.10762E-01 4093 0.322E-01 0.271E-01
RMM: 3 -0.107385481283E+04 -0.29742E-02 -0.34594E-02 4174 0.140E-01 0.257E-01
RMM: 4 -0.107385406789E+04 0.74495E-03 -0.41880E-03 3352 0.526E-02 0.152E-01
RMM: 5 -0.107385415475E+04 -0.86859E-04 -0.23968E-03 3205 0.352E-02 0.509E-02
RMM: 6 -0.107385423545E+04 -0.80700E-04 -0.55781E-04 2725 0.190E-02
55 T= 582. E= -.10759583E+04 F= -.10738542E+04 E0= -.10738347E+04 EK= 0.11664E+02 SP= -.14E+02 SK= 0.54E-03
Information: wavefunction orthogonal band 733 0.8940
Information: wavefunction orthogonal band 734 0.8998
Information: wavefunction orthogonal band 736 0.8937
Information: wavefunction orthogonal band 740 0.8923
Information: wavefunction orthogonal band 742 0.8724
Information: wavefunction orthogonal band 743 0.8711
Information: wavefunction orthogonal band 744 0.8722
Information: wavefunction orthogonal band 746 0.8962
Information: wavefunction orthogonal band 747 0.8969
Information: wavefunction orthogonal band 748 0.8983
Information: wavefunction orthogonal band 670 0.8945
Information: wavefunction orthogonal band 693 0.8942
Information: wavefunction orthogonal band 694 0.8967
Information: wavefunction orthogonal band 695 0.8942
Information: wavefunction orthogonal band 696 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107443520088E+04 -0.58105E+00 -0.10877E+00 4044 0.107E+00 0.303E-01
RMM: 2 -0.107444444337E+04 -0.92425E-02 -0.10358E-01 4151 0.304E-01 0.255E-01
RMM: 3 -0.107444681934E+04 -0.23760E-02 -0.30889E-02 4161 0.131E-01 0.254E-01
RMM: 4 -0.107444616191E+04 0.65742E-03 -0.35196E-03 3376 0.480E-02 0.164E-01
RMM: 5 -0.107444624985E+04 -0.87935E-04 -0.24689E-03 3031 0.341E-02 0.576E-02
RMM: 6 -0.107444633522E+04 -0.85366E-04 -0.73921E-04 3043 0.213E-02
56 T= 612. E= -.10760015E+04 F= -.10744463E+04 E0= -.10744271E+04 EK= 0.12256E+02 SP= -.14E+02 SK= 0.74E-02
Information: wavefunction orthogonal band 734 0.8765
Information: wavefunction orthogonal band 735 0.8700
Information: wavefunction orthogonal band 741 0.8751
Information: wavefunction orthogonal band 747 0.8883
Information: wavefunction orthogonal band 755 0.9000
Information: wavefunction orthogonal band 756 0.8998
Information: wavefunction orthogonal band 759 0.8964
Information: wavefunction orthogonal band 672 0.8775
Information: wavefunction orthogonal band 673 0.8740
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107500688027E+04 -0.56063E+00 -0.13106E+00 4036 0.125E+00 0.263E-01
RMM: 2 -0.107501943188E+04 -0.12552E-01 -0.12952E-01 4182 0.340E-01 0.240E-01
RMM: 3 -0.107502239209E+04 -0.29602E-02 -0.34873E-02 4104 0.140E-01 0.255E-01
RMM: 4 -0.107502232705E+04 0.65045E-04 -0.36080E-03 3433 0.463E-02 0.243E-01
RMM: 5 -0.107502191454E+04 0.41251E-03 -0.45224E-03 3071 0.421E-02 0.115E-01
RMM: 6 -0.107502306102E+04 -0.11465E-02 -0.66995E-03 2970 0.472E-02 0.156E-01
RMM: 7 -0.107502252989E+04 0.53113E-03 -0.56974E-04 2768 0.220E-02 0.122E-01
RMM: 8 -0.107502207437E+04 0.45552E-03 -0.48247E-03 2844 0.362E-02 0.422E-02
RMM: 9 -0.107502209887E+04 -0.24498E-04 -0.52143E-04 2413 0.195E-02
57 T= 642. E= -.10760475E+04 F= -.10750221E+04 E0= -.10750030E+04 EK= 0.12870E+02 SP= -.14E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 716 0.8945
Information: wavefunction orthogonal band 727 0.8893
Information: wavefunction orthogonal band 744 0.8902
Information: wavefunction orthogonal band 746 0.8967
Information: wavefunction orthogonal band 669 0.8969
Information: wavefunction orthogonal band 672 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107493568573E+04 0.86389E-01 -0.15924E+00 4069 0.141E+00 0.282E-01
RMM: 2 -0.107494754267E+04 -0.11857E-01 -0.12618E-01 4087 0.351E-01 0.225E-01
RMM: 3 -0.107495094828E+04 -0.34056E-02 -0.38574E-02 4160 0.149E-01 0.201E-01
RMM: 4 -0.107495124492E+04 -0.29664E-03 -0.49878E-03 3526 0.532E-02 0.158E-01
RMM: 5 -0.107495112644E+04 0.11848E-03 -0.32119E-03 3175 0.408E-02 0.683E-02
RMM: 6 -0.107495112880E+04 -0.23571E-05 -0.79064E-04 3125 0.224E-02
58 T= 644. E= -.10760513E+04 F= -.10749511E+04 E0= -.10749323E+04 EK= 0.12909E+02 SP= -.14E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 665 0.8857
Information: wavefunction orthogonal band 667 0.8859
Information: wavefunction orthogonal band 668 0.8660
Information: wavefunction orthogonal band 669 0.8824
Information: wavefunction orthogonal band 671 0.8988
Information: wavefunction orthogonal band 674 0.8907
Information: wavefunction orthogonal band 675 0.8985
Information: wavefunction orthogonal band 680 0.8991
Information: wavefunction orthogonal band 684 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107422532829E+04 0.72580E+00 -0.15835E+00 4050 0.139E+00 0.309E-01
RMM: 2 -0.107423651269E+04 -0.11184E-01 -0.12872E-01 4073 0.373E-01 0.226E-01
RMM: 3 -0.107424049981E+04 -0.39871E-02 -0.41746E-02 4303 0.160E-01 0.216E-01
RMM: 4 -0.107424011440E+04 0.38542E-03 -0.45909E-03 3632 0.555E-02 0.156E-01
RMM: 5 -0.107424009547E+04 0.18932E-04 -0.24822E-03 3200 0.380E-02 0.568E-02
RMM: 6 -0.107424014154E+04 -0.46071E-04 -0.72436E-04 3056 0.218E-02
59 T= 618. E= -.10759952E+04 F= -.10742401E+04 E0= -.10742216E+04 EK= 0.12392E+02 SP= -.14E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 664 0.8833
Information: wavefunction orthogonal band 671 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107372093461E+04 0.51916E+00 -0.22605E+00 4062 0.162E+00 0.413E-01
RMM: 2 -0.107373608861E+04 -0.15154E-01 -0.17929E-01 4116 0.425E-01 0.356E-01
RMM: 3 -0.107374029601E+04 -0.42074E-02 -0.53876E-02 4352 0.180E-01 0.354E-01
RMM: 4 -0.107373914544E+04 0.11506E-02 -0.60570E-03 3561 0.643E-02 0.237E-01
RMM: 5 -0.107373927363E+04 -0.12819E-03 -0.59857E-03 3155 0.509E-02 0.728E-02
RMM: 6 -0.107373934565E+04 -0.72020E-04 -0.12818E-03 3208 0.283E-02 0.707E-02
RMM: 7 -0.107373916368E+04 0.18197E-03 -0.28875E-04 2444 0.154E-02 0.339E-02
RMM: 8 -0.107373917351E+04 -0.98331E-05 -0.59915E-04 2539 0.167E-02
60 T= 604. E= -.10759448E+04 F= -.10737392E+04 E0= -.10737208E+04 EK= 0.12111E+02 SP= -.14E+02 SK= 0.69E-01
Information: wavefunction orthogonal band 721 0.8955
Information: wavefunction orthogonal band 725 0.8816
Information: wavefunction orthogonal band 726 0.8937
Information: wavefunction orthogonal band 728 0.8797
Information: wavefunction orthogonal band 729 0.8766
Information: wavefunction orthogonal band 730 0.8964
Information: wavefunction orthogonal band 731 0.8931
Information: wavefunction orthogonal band 733 0.8872
Information: wavefunction orthogonal band 734 0.8905
Information: wavefunction orthogonal band 735 0.8879
Information: wavefunction orthogonal band 736 0.8962
Information: wavefunction orthogonal band 737 0.8709
Information: wavefunction orthogonal band 738 0.8840
Information: wavefunction orthogonal band 739 0.8757
Information: wavefunction orthogonal band 740 0.8730
Information: wavefunction orthogonal band 741 0.8699
Information: wavefunction orthogonal band 742 0.8905
Information: wavefunction orthogonal band 743 0.8908
Information: wavefunction orthogonal band 745 0.8982
Information: wavefunction orthogonal band 746 0.8890
Information: wavefunction orthogonal band 747 0.8859
Information: wavefunction orthogonal band 669 0.8682
Information: wavefunction orthogonal band 671 0.8889
Information: wavefunction orthogonal band 672 0.8927
Information: wavefunction orthogonal band 674 0.8952
Information: wavefunction orthogonal band 675 0.8945
Information: wavefunction orthogonal band 676 0.8605
Information: wavefunction orthogonal band 677 0.8844
Information: wavefunction orthogonal band 678 0.8671
Information: wavefunction orthogonal band 679 0.8774
Information: wavefunction orthogonal band 680 0.8830
Information: wavefunction orthogonal band 681 0.8689
Information: wavefunction orthogonal band 682 0.8852
Information: wavefunction orthogonal band 683 0.8753
Information: wavefunction orthogonal band 684 0.8858
Information: wavefunction orthogonal band 685 0.8904
Information: wavefunction orthogonal band 686 0.8897
Information: wavefunction orthogonal band 687 0.8884
Information: wavefunction orthogonal band 688 0.8857
Information: wavefunction orthogonal band 690 0.8972
Information: wavefunction orthogonal band 691 0.8897
Information: wavefunction orthogonal band 692 0.8999
Information: wavefunction orthogonal band 695 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107412011266E+04 -0.38095E+00 -0.17285E+00 4021 0.142E+00 0.402E-01
RMM: 2 -0.107413244209E+04 -0.12329E-01 -0.14635E-01 4107 0.371E-01 0.327E-01
RMM: 3 -0.107413579658E+04 -0.33545E-02 -0.41403E-02 4200 0.158E-01 0.297E-01
RMM: 4 -0.107413471769E+04 0.10789E-02 -0.66211E-03 3421 0.639E-02 0.156E-01
RMM: 5 -0.107413493872E+04 -0.22103E-03 -0.30165E-03 3362 0.380E-02 0.658E-02
RMM: 6 -0.107413497843E+04 -0.39707E-04 -0.60158E-04 2637 0.191E-02
61 T= 632. E= -.10760015E+04 F= -.10741350E+04 E0= -.10741168E+04 EK= 0.12665E+02 SP= -.15E+02 SK= 0.98E-01
Information: wavefunction orthogonal band 695 0.8961
Information: wavefunction orthogonal band 696 0.8938
Information: wavefunction orthogonal band 698 0.8961
Information: wavefunction orthogonal band 700 0.8964
Information: wavefunction orthogonal band 701 0.8983
Information: wavefunction orthogonal band 703 0.8913
Information: wavefunction orthogonal band 704 0.8930
Information: wavefunction orthogonal band 705 0.8898
Information: wavefunction orthogonal band 710 0.8938
Information: wavefunction orthogonal band 712 0.8898
Information: wavefunction orthogonal band 713 0.8755
Information: wavefunction orthogonal band 728 0.8921
Information: wavefunction orthogonal band 744 0.8969
Information: wavefunction orthogonal band 749 0.8961
Information: wavefunction orthogonal band 665 0.8996
Information: wavefunction orthogonal band 690 0.8972
Information: wavefunction orthogonal band 699 0.8991
Information: wavefunction orthogonal band 701 0.8884
Information: wavefunction orthogonal band 702 0.8814
Information: wavefunction orthogonal band 704 0.8800
Information: wavefunction orthogonal band 705 0.8835
Information: wavefunction orthogonal band 706 0.8835
Information: wavefunction orthogonal band 707 0.8820
Information: wavefunction orthogonal band 708 0.8705
Information: wavefunction orthogonal band 709 0.8810
Information: wavefunction orthogonal band 710 0.8864
Information: wavefunction orthogonal band 711 0.8830
Information: wavefunction orthogonal band 712 0.8867
Information: wavefunction orthogonal band 713 0.8958
Information: wavefunction orthogonal band 714 0.8905
Information: wavefunction orthogonal band 715 0.8943
Information: wavefunction orthogonal band 716 0.8994
Information: wavefunction orthogonal band 719 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107471567676E+04 -0.58074E+00 -0.11962E+00 4036 0.119E+00 0.313E-01
RMM: 2 -0.107472530070E+04 -0.96239E-02 -0.10878E-01 4111 0.330E-01 0.254E-01
RMM: 3 -0.107472772997E+04 -0.24293E-02 -0.30589E-02 4111 0.138E-01 0.201E-01
RMM: 4 -0.107472790282E+04 -0.17285E-03 -0.49719E-03 3505 0.556E-02 0.139E-01
RMM: 5 -0.107472769828E+04 0.20454E-03 -0.22159E-03 3211 0.355E-02 0.511E-02
RMM: 6 -0.107472771218E+04 -0.13905E-04 -0.45146E-04 2841 0.183E-02
62 T= 672. E= -.10760643E+04 F= -.10747277E+04 E0= -.10747097E+04 EK= 0.13454E+02 SP= -.15E+02 SK= 0.12E+00
Information: wavefunction orthogonal band 663 0.8741
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107462871749E+04 0.98981E-01 -0.17794E+00 4043 0.148E+00 0.371E-01
RMM: 2 -0.107464035183E+04 -0.11634E-01 -0.13678E-01 4061 0.383E-01 0.300E-01
RMM: 3 -0.107464312567E+04 -0.27738E-02 -0.37509E-02 4177 0.161E-01 0.247E-01
RMM: 4 -0.107464304989E+04 0.75777E-04 -0.56823E-03 3518 0.612E-02 0.172E-01
RMM: 5 -0.107464289664E+04 0.15325E-03 -0.53029E-03 3222 0.486E-02 0.839E-02
RMM: 6 -0.107464277491E+04 0.12173E-03 -0.81060E-04 3084 0.252E-02 0.657E-02
RMM: 7 -0.107464266965E+04 0.10526E-03 -0.36009E-04 2446 0.146E-02 0.391E-02
RMM: 8 -0.107464268195E+04 -0.12299E-04 -0.75388E-04 2685 0.172E-02
63 T= 682. E= -.10760509E+04 F= -.10746427E+04 E0= -.10746248E+04 EK= 0.13666E+02 SP= -.15E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 743 0.8979
Information: wavefunction orthogonal band 662 0.8782
Information: wavefunction orthogonal band 663 0.8845
Information: wavefunction orthogonal band 666 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107394520576E+04 0.69746E+00 -0.17547E+00 4069 0.152E+00 0.342E-01
RMM: 2 -0.107395424773E+04 -0.90420E-02 -0.11589E-01 4109 0.385E-01 0.257E-01
RMM: 3 -0.107395664587E+04 -0.23981E-02 -0.33651E-02 4202 0.162E-01 0.167E-01
RMM: 4 -0.107395690091E+04 -0.25503E-03 -0.54499E-03 3705 0.621E-02 0.123E-01
RMM: 5 -0.107395652173E+04 0.37917E-03 -0.11642E-03 3210 0.300E-02 0.627E-02
RMM: 6 -0.107395654684E+04 -0.25109E-04 -0.42738E-04 2934 0.178E-02
64 T= 664. E= -.10760187E+04 F= -.10739565E+04 E0= -.10739389E+04 EK= 0.13304E+02 SP= -.16E+02 SK= 0.14E+00
Information: wavefunction orthogonal band 664 0.8822
Information: wavefunction orthogonal band 668 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107313245287E+04 0.82407E+00 -0.15631E+00 4072 0.144E+00 0.292E-01
RMM: 2 -0.107314211292E+04 -0.96601E-02 -0.11290E-01 4075 0.387E-01 0.212E-01
RMM: 3 -0.107314536987E+04 -0.32570E-02 -0.35165E-02 4305 0.167E-01 0.205E-01
RMM: 4 -0.107314487719E+04 0.49268E-03 -0.44189E-03 3668 0.575E-02 0.128E-01
RMM: 5 -0.107314491520E+04 -0.38006E-04 -0.14994E-03 3209 0.333E-02 0.530E-02
RMM: 6 -0.107314496847E+04 -0.53268E-04 -0.63415E-04 3097 0.207E-02
65 T= 641. E= -.10759746E+04 F= -.10731450E+04 E0= -.10731275E+04 EK= 0.12837E+02 SP= -.16E+02 SK= 0.17E+00
Information: wavefunction orthogonal band 742 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107284739476E+04 0.29752E+00 -0.17893E+00 4044 0.150E+00 0.357E-01
RMM: 2 -0.107285830121E+04 -0.10906E-01 -0.13429E-01 4067 0.404E-01 0.292E-01
RMM: 3 -0.107286149600E+04 -0.31948E-02 -0.39201E-02 4349 0.172E-01 0.285E-01
RMM: 4 -0.107286064916E+04 0.84684E-03 -0.50343E-03 3598 0.601E-02 0.183E-01
RMM: 5 -0.107286067973E+04 -0.30570E-04 -0.32210E-03 3199 0.423E-02 0.544E-02
RMM: 6 -0.107286074613E+04 -0.66405E-04 -0.85670E-04 3186 0.240E-02
66 T= 644. E= -.10759531E+04 F= -.10728607E+04 E0= -.10728431E+04 EK= 0.12899E+02 SP= -.16E+02 SK= 0.20E+00
Information: wavefunction orthogonal band 731 0.8928
Information: wavefunction orthogonal band 732 0.8913
Information: wavefunction orthogonal band 734 0.8969
Information: wavefunction orthogonal band 736 0.8814
Information: wavefunction orthogonal band 739 0.8752
Information: wavefunction orthogonal band 741 0.8827
Information: wavefunction orthogonal band 744 0.8928
Information: wavefunction orthogonal band 745 0.8836
Information: wavefunction orthogonal band 746 0.8828
Information: wavefunction orthogonal band 661 0.8996
Information: wavefunction orthogonal band 663 0.8979
Information: wavefunction orthogonal band 664 0.8963
Information: wavefunction orthogonal band 665 0.8909
Information: wavefunction orthogonal band 668 0.8940
Information: wavefunction orthogonal band 670 0.8959
Information: wavefunction orthogonal band 671 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107340453109E+04 -0.54385E+00 -0.11908E+00 4085 0.124E+00 0.266E-01
RMM: 2 -0.107341426603E+04 -0.97349E-02 -0.10866E-01 4116 0.351E-01 0.217E-01
RMM: 3 -0.107341724712E+04 -0.29811E-02 -0.33332E-02 4291 0.150E-01 0.217E-01
RMM: 4 -0.107341691159E+04 0.33553E-03 -0.31550E-03 3574 0.500E-02 0.174E-01
RMM: 5 -0.107341699409E+04 -0.82495E-04 -0.61782E-03 3166 0.502E-02 0.715E-02
RMM: 6 -0.107341697860E+04 0.15488E-04 -0.91946E-04 3010 0.275E-02
67 T= 688. E= -.10759947E+04 F= -.10734170E+04 E0= -.10733996E+04 EK= 0.13778E+02 SP= -.17E+02 SK= 0.22E+00
Information: wavefunction orthogonal band 738 0.8985
Information: wavefunction orthogonal band 741 0.8521
Information: wavefunction orthogonal band 745 0.8868
Information: wavefunction orthogonal band 747 0.8900
Information: wavefunction orthogonal band 750 0.8928
Information: wavefunction orthogonal band 662 0.8483
Information: wavefunction orthogonal band 665 0.8924
Information: wavefunction orthogonal band 669 0.8910
Information: wavefunction orthogonal band 670 0.8903
Information: wavefunction orthogonal band 671 0.8858
Information: wavefunction orthogonal band 678 0.8825
Information: wavefunction orthogonal band 679 0.8853
Information: wavefunction orthogonal band 680 0.8988
Information: wavefunction orthogonal band 681 0.8961
Information: wavefunction orthogonal band 682 0.8961
Information: wavefunction orthogonal band 683 0.8955
Information: wavefunction orthogonal band 684 0.8975
Information: wavefunction orthogonal band 685 0.8915
Information: wavefunction orthogonal band 687 0.8962
Information: wavefunction orthogonal band 690 0.8997
Information: wavefunction orthogonal band 691 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107427152317E+04 -0.85453E+00 -0.12446E+00 4086 0.125E+00 0.306E-01
RMM: 2 -0.107428239396E+04 -0.10871E-01 -0.12111E-01 4137 0.354E-01 0.247E-01
RMM: 3 -0.107428529580E+04 -0.29018E-02 -0.34686E-02 4267 0.148E-01 0.220E-01
RMM: 4 -0.107428503458E+04 0.26122E-03 -0.37564E-03 3585 0.526E-02 0.163E-01
RMM: 5 -0.107428504062E+04 -0.60430E-05 -0.42160E-03 3218 0.431E-02 0.599E-02
RMM: 6 -0.107428501487E+04 0.25744E-04 -0.62153E-04 2800 0.225E-02
68 T= 748. E= -.10760514E+04 F= -.10742850E+04 E0= -.10742675E+04 EK= 0.14989E+02 SP= -.17E+02 SK= 0.21E+00
Information: wavefunction orthogonal band 737 0.8869
Information: wavefunction orthogonal band 738 0.8975
Information: wavefunction orthogonal band 743 0.8891
Information: wavefunction orthogonal band 659 0.8955
Information: wavefunction orthogonal band 663 0.8978
Information: wavefunction orthogonal band 664 0.8696
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107468195771E+04 -0.39692E+00 -0.17814E+00 4081 0.153E+00 0.346E-01
RMM: 2 -0.107469514872E+04 -0.13191E-01 -0.14744E-01 4131 0.395E-01 0.276E-01
RMM: 3 -0.107469864103E+04 -0.34923E-02 -0.43336E-02 4281 0.167E-01 0.258E-01
RMM: 4 -0.107469803790E+04 0.60313E-03 -0.50181E-03 3693 0.583E-02 0.189E-01
RMM: 5 -0.107469798025E+04 0.57652E-04 -0.53936E-03 3226 0.476E-02 0.720E-02
RMM: 6 -0.107469803494E+04 -0.54693E-04 -0.13764E-03 3297 0.281E-02 0.668E-02
RMM: 7 -0.107469790820E+04 0.12675E-03 -0.30660E-04 2379 0.143E-02 0.435E-02
RMM: 8 -0.107469787535E+04 0.32844E-04 -0.72071E-04 2588 0.169E-02
69 T= 788. E= -.10760781E+04 F= -.10746979E+04 E0= -.10746803E+04 EK= 0.15778E+02 SP= -.17E+02 SK= 0.18E+00
Information: wavefunction orthogonal band 742 0.8976
Information: wavefunction orthogonal band 664 0.8805
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107435425259E+04 0.34366E+00 -0.20717E+00 4097 0.165E+00 0.322E-01
RMM: 2 -0.107436612425E+04 -0.11872E-01 -0.14287E-01 4106 0.428E-01 0.234E-01
RMM: 3 -0.107437020257E+04 -0.40783E-02 -0.45104E-02 4323 0.181E-01 0.192E-01
RMM: 4 -0.107437012481E+04 0.77760E-04 -0.63627E-03 3792 0.661E-02 0.135E-01
RMM: 5 -0.107437000557E+04 0.11924E-03 -0.18182E-03 3243 0.361E-02 0.551E-02
RMM: 6 -0.107437004566E+04 -0.40098E-04 -0.66250E-04 3117 0.211E-02
70 T= 792. E= -.10760336E+04 F= -.10743700E+04 E0= -.10743525E+04 EK= 0.15863E+02 SP= -.18E+02 SK= 0.13E+00
Information: wavefunction orthogonal band 736 0.8964
Information: wavefunction orthogonal band 744 0.8984
Information: wavefunction orthogonal band 745 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107400085903E+04 0.36915E+00 -0.28913E+00 4126 0.192E+00 0.478E-01
RMM: 2 -0.107401599499E+04 -0.15136E-01 -0.20665E-01 4144 0.518E-01 0.360E-01
RMM: 3 -0.107402124287E+04 -0.52479E-02 -0.64613E-02 4453 0.222E-01 0.292E-01
RMM: 4 -0.107402013964E+04 0.11032E-02 -0.10169E-02 3827 0.844E-02 0.178E-01
RMM: 5 -0.107401992836E+04 0.21127E-03 -0.22843E-03 3383 0.416E-02 0.881E-02
RMM: 6 -0.107402006815E+04 -0.13979E-03 -0.10263E-03 3234 0.261E-02 0.407E-02
RMM: 7 -0.107402003622E+04 0.31930E-04 -0.32284E-04 2324 0.156E-02
71 T= 794. E= -.10759641E+04 F= -.10740200E+04 E0= -.10740024E+04 EK= 0.15903E+02 SP= -.18E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 728 0.8915
Information: wavefunction orthogonal band 730 0.8980
Information: wavefunction orthogonal band 731 0.8843
Information: wavefunction orthogonal band 736 0.8991
Information: wavefunction orthogonal band 737 0.8919
Information: wavefunction orthogonal band 740 0.8940
Information: wavefunction orthogonal band 741 0.8841
Information: wavefunction orthogonal band 746 0.8823
Information: wavefunction orthogonal band 748 0.8953
Information: wavefunction orthogonal band 749 0.8955
Information: wavefunction orthogonal band 750 0.8971
Information: wavefunction orthogonal band 751 0.8999
Information: wavefunction orthogonal band 752 0.8999
Information: wavefunction orthogonal band 753 0.8987
Information: wavefunction orthogonal band 663 0.8494
Information: wavefunction orthogonal band 664 0.8578
Information: wavefunction orthogonal band 665 0.8608
Information: wavefunction orthogonal band 666 0.8519
Information: wavefunction orthogonal band 667 0.8767
Information: wavefunction orthogonal band 668 0.8784
Information: wavefunction orthogonal band 669 0.8733
Information: wavefunction orthogonal band 670 0.8708
Information: wavefunction orthogonal band 671 0.8773
Information: wavefunction orthogonal band 672 0.8781
Information: wavefunction orthogonal band 673 0.8724
Information: wavefunction orthogonal band 674 0.8970
Information: wavefunction orthogonal band 675 0.8758
Information: wavefunction orthogonal band 676 0.8843
Information: wavefunction orthogonal band 677 0.8874
Information: wavefunction orthogonal band 679 0.8862
Information: wavefunction orthogonal band 681 0.8897
Information: wavefunction orthogonal band 683 0.8939
Information: wavefunction orthogonal band 685 0.8973
Information: wavefunction orthogonal band 686 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107458747589E+04 -0.56741E+00 -0.24549E+00 4096 0.177E+00 0.477E-01
RMM: 2 -0.107460373894E+04 -0.16263E-01 -0.20161E-01 4163 0.467E-01 0.386E-01
RMM: 3 -0.107460831003E+04 -0.45711E-02 -0.55799E-02 4439 0.196E-01 0.339E-01
RMM: 4 -0.107460698392E+04 0.13261E-02 -0.88391E-03 3680 0.778E-02 0.180E-01
RMM: 5 -0.107460709250E+04 -0.10858E-03 -0.37241E-03 3363 0.450E-02 0.724E-02
RMM: 6 -0.107460708993E+04 0.25730E-05 -0.78621E-04 3067 0.236E-02
72 T= 834. E= -.10760128E+04 F= -.10746071E+04 E0= -.10745894E+04 EK= 0.16717E+02 SP= -.18E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 674 0.8927
Information: wavefunction orthogonal band 675 0.8986
Information: wavefunction orthogonal band 676 0.8983
Information: wavefunction orthogonal band 677 0.8946
Information: wavefunction orthogonal band 698 0.9000
Information: wavefunction orthogonal band 700 0.8864
Information: wavefunction orthogonal band 709 0.8921
Information: wavefunction orthogonal band 710 0.8963
Information: wavefunction orthogonal band 717 0.8797
Information: wavefunction orthogonal band 720 0.8947
Information: wavefunction orthogonal band 721 0.8804
Information: wavefunction orthogonal band 725 0.8641
Information: wavefunction orthogonal band 733 0.8835
Information: wavefunction orthogonal band 737 0.8412
Information: wavefunction orthogonal band 739 0.8836
Information: wavefunction orthogonal band 740 0.8747
Information: wavefunction orthogonal band 743 0.8709
Information: wavefunction orthogonal band 661 0.8694
Information: wavefunction orthogonal band 662 0.8845
Information: wavefunction orthogonal band 693 0.8976
Information: wavefunction orthogonal band 697 0.8988
Information: wavefunction orthogonal band 698 0.8900
Information: wavefunction orthogonal band 699 0.8904
Information: wavefunction orthogonal band 700 0.8885
Information: wavefunction orthogonal band 701 0.8967
Information: wavefunction orthogonal band 702 0.8847
Information: wavefunction orthogonal band 703 0.8868
Information: wavefunction orthogonal band 704 0.8971
Information: wavefunction orthogonal band 705 0.8913
Information: wavefunction orthogonal band 706 0.8904
Information: wavefunction orthogonal band 707 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107555145398E+04 -0.94436E+00 -0.16584E+00 4074 0.139E+00 0.394E-01
RMM: 2 -0.107556539346E+04 -0.13939E-01 -0.15902E-01 4190 0.389E-01 0.332E-01
RMM: 3 -0.107556851793E+04 -0.31245E-02 -0.45345E-02 4331 0.163E-01 0.329E-01
RMM: 4 -0.107556754599E+04 0.97193E-03 -0.52668E-03 3554 0.583E-02 0.227E-01
RMM: 5 -0.107556773357E+04 -0.18758E-03 -0.62472E-03 3130 0.491E-02 0.663E-02
RMM: 6 -0.107556783923E+04 -0.10566E-03 -0.13141E-03 3161 0.282E-02 0.657E-02
RMM: 7 -0.107556766967E+04 0.16956E-03 -0.25962E-04 2350 0.144E-02 0.332E-02
RMM: 8 -0.107556767328E+04 -0.36065E-05 -0.57468E-04 2533 0.161E-02
73 T= 888. E= -.10761066E+04 F= -.10755677E+04 E0= -.10755499E+04 EK= 0.17796E+02 SP= -.18E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 739 0.8992
Information: wavefunction orthogonal band 742 0.8803
Information: wavefunction orthogonal band 743 0.8979
Information: wavefunction orthogonal band 658 0.8941
Information: wavefunction orthogonal band 660 0.8437
Information: wavefunction orthogonal band 674 0.8873
Information: wavefunction orthogonal band 675 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107564832480E+04 -0.80655E-01 -0.21231E+00 4031 0.156E+00 0.410E-01
RMM: 2 -0.107566460108E+04 -0.16276E-01 -0.18334E-01 4098 0.405E-01 0.355E-01
RMM: 3 -0.107566827419E+04 -0.36731E-02 -0.49668E-02 4269 0.167E-01 0.361E-01
RMM: 4 -0.107566720859E+04 0.10656E-02 -0.45084E-03 3627 0.546E-02 0.295E-01
RMM: 5 -0.107566731533E+04 -0.10673E-03 -0.18791E-02 3088 0.725E-02 0.116E-01
RMM: 6 -0.107566731745E+04 -0.21211E-05 -0.26780E-03 3165 0.408E-02 0.114E-01
RMM: 7 -0.107566699655E+04 0.32090E-03 -0.41556E-04 2626 0.169E-02 0.901E-02
RMM: 8 -0.107566673625E+04 0.26030E-03 -0.24019E-03 2780 0.261E-02 0.247E-02
RMM: 9 -0.107566682415E+04 -0.87900E-04 -0.85519E-04 2808 0.187E-02
74 T= 898. E= -.10761086E+04 F= -.10756668E+04 E0= -.10756489E+04 EK= 0.17998E+02 SP= -.18E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 663 0.8813
Information: wavefunction orthogonal band 664 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107476657663E+04 0.90016E+00 -0.20887E+00 4074 0.162E+00 0.359E-01
RMM: 2 -0.107477926147E+04 -0.12685E-01 -0.14718E-01 4098 0.403E-01 0.282E-01
RMM: 3 -0.107478298553E+04 -0.37241E-02 -0.44007E-02 4255 0.168E-01 0.229E-01
RMM: 4 -0.107478286897E+04 0.11656E-03 -0.58157E-03 3720 0.620E-02 0.164E-01
RMM: 5 -0.107478255893E+04 0.31005E-03 -0.25235E-03 3191 0.381E-02 0.510E-02
RMM: 6 -0.107478265721E+04 -0.98285E-04 -0.78631E-04 3116 0.219E-02
75 T= 856. E= -.10760546E+04 F= -.10747827E+04 E0= -.10747646E+04 EK= 0.17152E+02 SP= -.18E+02 SK= 0.38E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107360100497E+04 0.11816E+01 -0.17962E+00 4097 0.152E+00 0.309E-01
RMM: 2 -0.107361248431E+04 -0.11479E-01 -0.13324E-01 4136 0.397E-01 0.217E-01
RMM: 3 -0.107361689019E+04 -0.44059E-02 -0.44272E-02 4361 0.169E-01 0.188E-01
RMM: 4 -0.107361675044E+04 0.13975E-03 -0.50428E-03 3725 0.590E-02 0.145E-01
RMM: 5 -0.107361668406E+04 0.66375E-04 -0.29237E-03 3227 0.395E-02 0.649E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 6 -0.107361678756E+04 -0.10350E-03 -0.91380E-04 3142 0.242E-02 0.565E-02
RMM: 7 -0.107361670718E+04 0.80389E-04 -0.18650E-04 2125 0.131E-02
76 T= 796. E= -.10759979E+04 F= -.10736167E+04 E0= -.10735986E+04 EK= 0.15939E+02 SP= -.18E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 745 0.8982
Information: wavefunction orthogonal band 659 0.8608
Information: wavefunction orthogonal band 661 0.8746
Information: wavefunction orthogonal band 662 0.8930
Information: wavefunction orthogonal band 664 0.8908
Information: wavefunction orthogonal band 666 0.8998
Information: wavefunction orthogonal band 668 0.8995
Information: wavefunction orthogonal band 670 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107291486267E+04 0.70192E+00 -0.19040E+00 4061 0.155E+00 0.367E-01
RMM: 2 -0.107292847644E+04 -0.13614E-01 -0.15183E-01 4144 0.401E-01 0.295E-01
RMM: 3 -0.107293270085E+04 -0.42244E-02 -0.45814E-02 4353 0.166E-01 0.257E-01
RMM: 4 -0.107293239479E+04 0.30606E-03 -0.51586E-03 3723 0.596E-02 0.185E-01
RMM: 5 -0.107293239598E+04 -0.11926E-05 -0.57233E-03 3203 0.504E-02 0.741E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 6 -0.107293231331E+04 0.82673E-04 -0.74331E-04 2913 0.254E-02
77 T= 755. E= -.10759754E+04 F= -.10729323E+04 E0= -.10729141E+04 EK= 0.15129E+02 SP= -.18E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 722 0.8731
Information: wavefunction orthogonal band 727 0.8929
Information: wavefunction orthogonal band 734 0.8768
Information: wavefunction orthogonal band 736 0.8988
Information: wavefunction orthogonal band 737 0.8998
Information: wavefunction orthogonal band 738 0.8964
Information: wavefunction orthogonal band 739 0.8974
Information: wavefunction orthogonal band 740 0.8960
Information: wavefunction orthogonal band 741 0.8926
Information: wavefunction orthogonal band 742 0.8551
Information: wavefunction orthogonal band 743 0.8962
Information: wavefunction orthogonal band 744 0.8977
Information: wavefunction orthogonal band 749 0.8974
Information: wavefunction orthogonal band 664 0.8950
Information: wavefunction orthogonal band 672 0.8932
Information: wavefunction orthogonal band 673 0.8914
Information: wavefunction orthogonal band 674 0.8960
Information: wavefunction orthogonal band 675 0.8938
Information: wavefunction orthogonal band 676 0.8970
Information: wavefunction orthogonal band 677 0.8996
Information: wavefunction orthogonal band 678 0.8975
Information: wavefunction orthogonal band 679 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107300509642E+04 -0.72700E-01 -0.12759E+00 4041 0.129E+00 0.286E-01
RMM: 2 -0.107301677477E+04 -0.11678E-01 -0.12983E-01 4192 0.359E-01 0.230E-01
RMM: 3 -0.107301961710E+04 -0.28423E-02 -0.34998E-02 4359 0.147E-01 0.237E-01
RMM: 4 -0.107301918781E+04 0.42929E-03 -0.32850E-03 3684 0.486E-02 0.191E-01
RMM: 5 -0.107301929057E+04 -0.10276E-03 -0.67967E-03 3116 0.523E-02 0.825E-02
RMM: 6 -0.107301941627E+04 -0.12571E-03 -0.16551E-03 3275 0.305E-02 0.881E-02
RMM: 7 -0.107301922213E+04 0.19415E-03 -0.23494E-04 2207 0.141E-02 0.633E-02
RMM: 8 -0.107301911774E+04 0.10439E-03 -0.13129E-03 2826 0.231E-02 0.219E-02
RMM: 9 -0.107301912898E+04 -0.11239E-04 -0.16563E-04 2029 0.126E-02
78 T= 750. E= -.10760020E+04 F= -.10730191E+04 E0= -.10730008E+04 EK= 0.15017E+02 SP= -.18E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 678 0.8950
Information: wavefunction orthogonal band 695 0.8997
Information: wavefunction orthogonal band 715 0.8939
Information: wavefunction orthogonal band 716 0.8884
Information: wavefunction orthogonal band 720 0.8843
Information: wavefunction orthogonal band 721 0.8811
Information: wavefunction orthogonal band 722 0.8992
Information: wavefunction orthogonal band 725 0.8924
Information: wavefunction orthogonal band 726 0.8734
Information: wavefunction orthogonal band 730 0.8876
Information: wavefunction orthogonal band 732 0.8990
Information: wavefunction orthogonal band 745 0.8840
Information: wavefunction orthogonal band 752 0.8926
Information: wavefunction orthogonal band 659 0.8669
Information: wavefunction orthogonal band 662 0.8997
Information: wavefunction orthogonal band 690 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107348854073E+04 -0.46942E+00 -0.12582E+00 4033 0.125E+00 0.293E-01
RMM: 2 -0.107349997890E+04 -0.11438E-01 -0.12507E-01 4097 0.344E-01 0.255E-01
RMM: 3 -0.107350241511E+04 -0.24362E-02 -0.32448E-02 4219 0.142E-01 0.257E-01
RMM: 4 -0.107350197973E+04 0.43538E-03 -0.32582E-03 3559 0.472E-02 0.207E-01
RMM: 5 -0.107350187232E+04 0.10741E-03 -0.59623E-03 3024 0.468E-02 0.620E-02
RMM: 6 -0.107350202365E+04 -0.15133E-03 -0.14911E-03 3254 0.280E-02 0.725E-02
RMM: 7 -0.107350187510E+04 0.14855E-03 -0.16441E-04 2028 0.122E-02 0.548E-02
RMM: 8 -0.107350180296E+04 0.72143E-04 -0.14354E-03 2742 0.221E-02 0.258E-02
RMM: 9 -0.107350179217E+04 0.10791E-04 -0.16065E-04 2018 0.122E-02
79 T= 762. E= -.10760427E+04 F= -.10735018E+04 E0= -.10734834E+04 EK= 0.15261E+02 SP= -.18E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 690 0.8977
Information: wavefunction orthogonal band 750 0.8977
Information: wavefunction orthogonal band 659 0.8737
Information: wavefunction orthogonal band 660 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107375274200E+04 -0.25094E+00 -0.16415E+00 4045 0.144E+00 0.303E-01
RMM: 2 -0.107376452258E+04 -0.11781E-01 -0.13470E-01 4106 0.357E-01 0.263E-01
RMM: 3 -0.107376706601E+04 -0.25434E-02 -0.34053E-02 4171 0.143E-01 0.230E-01
RMM: 4 -0.107376724146E+04 -0.17545E-03 -0.49058E-03 3619 0.547E-02 0.176E-01
RMM: 5 -0.107376688552E+04 0.35595E-03 -0.41791E-03 3165 0.430E-02 0.671E-02
RMM: 6 -0.107376693687E+04 -0.51354E-04 -0.89757E-04 3123 0.234E-02
80 T= 762. E= -.10760797E+04 F= -.10737669E+04 E0= -.10737485E+04 EK= 0.15259E+02 SP= -.18E+02 SK= 0.74E-01
Information: wavefunction orthogonal band 743 0.8903
Information: wavefunction orthogonal band 744 0.8882
Information: wavefunction orthogonal band 664 0.8827
Information: wavefunction orthogonal band 665 0.8857
Information: wavefunction orthogonal band 668 0.8983
Information: wavefunction orthogonal band 669 0.8980
Information: wavefunction orthogonal band 670 0.8971
Information: wavefunction orthogonal band 674 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107334478811E+04 0.42210E+00 -0.17180E+00 4062 0.148E+00 0.309E-01
RMM: 2 -0.107335841774E+04 -0.13630E-01 -0.14825E-01 4162 0.377E-01 0.249E-01
RMM: 3 -0.107336172054E+04 -0.33028E-02 -0.38703E-02 4298 0.153E-01 0.248E-01
RMM: 4 -0.107336131705E+04 0.40349E-03 -0.39997E-03 3686 0.514E-02 0.196E-01
RMM: 5 -0.107336137782E+04 -0.60779E-04 -0.70117E-03 3155 0.523E-02 0.724E-02
RMM: 6 -0.107336142286E+04 -0.45031E-04 -0.11751E-03 3079 0.285E-02 0.715E-02
RMM: 7 -0.107336129911E+04 0.12375E-03 -0.20029E-04 2197 0.133E-02 0.572E-02
RMM: 8 -0.107336120550E+04 0.93615E-04 -0.13021E-03 2814 0.218E-02 0.200E-02
RMM: 9 -0.107336120017E+04 0.53238E-05 -0.14939E-04 1908 0.115E-02
81 T= 729. E= -.10760677E+04 F= -.10733612E+04 E0= -.10733427E+04 EK= 0.14609E+02 SP= -.17E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 720 0.8912
Information: wavefunction orthogonal band 741 0.8895
Information: wavefunction orthogonal band 742 0.8958
Information: wavefunction orthogonal band 660 0.8595
Information: wavefunction orthogonal band 661 0.8934
Information: wavefunction orthogonal band 662 0.8746
Information: wavefunction orthogonal band 663 0.8965
Information: wavefunction orthogonal band 665 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107255705853E+04 0.80415E+00 -0.22599E+00 4057 0.168E+00 0.362E-01
RMM: 2 -0.107257207191E+04 -0.15013E-01 -0.17424E-01 4139 0.444E-01 0.296E-01
RMM: 3 -0.107257635725E+04 -0.42853E-02 -0.51502E-02 4347 0.185E-01 0.291E-01
RMM: 4 -0.107257562366E+04 0.73359E-03 -0.63556E-03 3734 0.656E-02 0.200E-01
RMM: 5 -0.107257556499E+04 0.58668E-04 -0.46969E-03 3125 0.471E-02 0.517E-02
RMM: 6 -0.107257565244E+04 -0.87444E-04 -0.10021E-03 3179 0.255E-02 0.521E-02
RMM: 7 -0.107257555963E+04 0.92804E-04 -0.17030E-04 2033 0.130E-02
82 T= 681. E= -.10759931E+04 F= -.10725756E+04 E0= -.10725570E+04 EK= 0.13642E+02 SP= -.17E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 680 0.8762
Information: wavefunction orthogonal band 689 0.8852
Information: wavefunction orthogonal band 694 0.8942
Information: wavefunction orthogonal band 696 0.8950
Information: wavefunction orthogonal band 697 0.8903
Information: wavefunction orthogonal band 745 0.8901
Information: wavefunction orthogonal band 671 0.8971
Information: wavefunction orthogonal band 672 0.8969
Information: wavefunction orthogonal band 674 0.8958
Information: wavefunction orthogonal band 675 0.8816
Information: wavefunction orthogonal band 677 0.8911
Information: wavefunction orthogonal band 678 0.8858
Information: wavefunction orthogonal band 679 0.8905
Information: wavefunction orthogonal band 680 0.8936
Information: wavefunction orthogonal band 681 0.8907
Information: wavefunction orthogonal band 684 0.8979
Information: wavefunction orthogonal band 685 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107244138851E+04 0.13426E+00 -0.28513E+00 4057 0.184E+00 0.503E-01
RMM: 2 -0.107245679555E+04 -0.15407E-01 -0.21384E-01 4082 0.474E-01 0.399E-01
RMM: 3 -0.107246003255E+04 -0.32370E-02 -0.60199E-02 4314 0.202E-01 0.253E-01
RMM: 4 -0.107246105662E+04 -0.10241E-02 -0.12832E-02 3832 0.850E-02 0.198E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 5 -0.107245986292E+04 0.11937E-02 -0.18740E-03 3260 0.375E-02 0.102E-01
RMM: 6 -0.107245995883E+04 -0.95914E-04 -0.83586E-04 3153 0.233E-02
83 T= 665. E= -.10759720E+04 F= -.10724600E+04 E0= -.10724415E+04 EK= 0.13315E+02 SP= -.17E+02 SK= 0.79E-01
Information: wavefunction orthogonal band 697 0.8996
Information: wavefunction orthogonal band 701 0.8898
Information: wavefunction orthogonal band 707 0.8988
Information: wavefunction orthogonal band 710 0.8958
Information: wavefunction orthogonal band 713 0.8750
Information: wavefunction orthogonal band 715 0.8951
Information: wavefunction orthogonal band 718 0.8926
Information: wavefunction orthogonal band 719 0.8969
Information: wavefunction orthogonal band 723 0.8727
Information: wavefunction orthogonal band 724 0.8750
Information: wavefunction orthogonal band 725 0.8837
Information: wavefunction orthogonal band 727 0.8745
Information: wavefunction orthogonal band 728 0.8808
Information: wavefunction orthogonal band 729 0.8980
Information: wavefunction orthogonal band 730 0.8851
Information: wavefunction orthogonal band 731 0.8750
Information: wavefunction orthogonal band 732 0.8710
Information: wavefunction orthogonal band 733 0.8551
Information: wavefunction orthogonal band 734 0.8814
Information: wavefunction orthogonal band 735 0.8807
Information: wavefunction orthogonal band 736 0.8647
Information: wavefunction orthogonal band 737 0.8755
Information: wavefunction orthogonal band 738 0.8649
Information: wavefunction orthogonal band 739 0.8903
Information: wavefunction orthogonal band 740 0.8817
Information: wavefunction orthogonal band 743 0.8430
Information: wavefunction orthogonal band 744 0.8642
Information: wavefunction orthogonal band 745 0.8792
Information: wavefunction orthogonal band 750 0.8888
Information: wavefunction orthogonal band 751 0.8866
Information: wavefunction orthogonal band 752 0.8892
Information: wavefunction orthogonal band 755 0.8946
Information: wavefunction orthogonal band 659 0.8468
Information: wavefunction orthogonal band 660 0.8803
Information: wavefunction orthogonal band 661 0.8850
Information: wavefunction orthogonal band 662 0.8854
Information: wavefunction orthogonal band 663 0.8838
Information: wavefunction orthogonal band 664 0.8996
Information: wavefunction orthogonal band 665 0.8903
Information: wavefunction orthogonal band 666 0.8865
Information: wavefunction orthogonal band 668 0.8851
Information: wavefunction orthogonal band 669 0.8873
Information: wavefunction orthogonal band 672 0.8970
Information: wavefunction orthogonal band 674 0.8897
Information: wavefunction orthogonal band 701 0.8993
Information: wavefunction orthogonal band 702 0.8994
Information: wavefunction orthogonal band 703 0.8971
Information: wavefunction orthogonal band 706 0.8945
Information: wavefunction orthogonal band 707 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107326807633E+04 -0.80821E+00 -0.18589E+00 4053 0.148E+00 0.418E-01
RMM: 2 -0.107328122230E+04 -0.13146E-01 -0.16219E-01 4042 0.404E-01 0.342E-01
RMM: 3 -0.107328493513E+04 -0.37128E-02 -0.48241E-02 4317 0.173E-01 0.332E-01
RMM: 4 -0.107328374179E+04 0.11933E-02 -0.62303E-03 3522 0.623E-02 0.215E-01
RMM: 5 -0.107328380292E+04 -0.61128E-04 -0.37604E-03 3166 0.422E-02 0.622E-02
RMM: 6 -0.107328392382E+04 -0.12090E-03 -0.97026E-04 3146 0.239E-02 0.565E-02
RMM: 7 -0.107328379571E+04 0.12811E-03 -0.18051E-04 2110 0.133E-02 0.285E-02
RMM: 8 -0.107328379675E+04 -0.10387E-05 -0.33383E-04 2387 0.150E-02
84 T= 691. E= -.10760575E+04 F= -.10732838E+04 E0= -.10732652E+04 EK= 0.13836E+02 SP= -.17E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 741 0.8860
Information: wavefunction orthogonal band 742 0.8604
Information: wavefunction orthogonal band 744 0.8852
Information: wavefunction orthogonal band 659 0.8613
Information: wavefunction orthogonal band 660 0.8807
Information: wavefunction orthogonal band 662 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107391860306E+04 -0.63481E+00 -0.19335E+00 3992 0.154E+00 0.365E-01
RMM: 2 -0.107393155665E+04 -0.12954E-01 -0.15295E-01 4005 0.392E-01 0.315E-01
RMM: 3 -0.107393443951E+04 -0.28829E-02 -0.40234E-02 4206 0.159E-01 0.315E-01
RMM: 4 -0.107393366067E+04 0.77884E-03 -0.45647E-03 3528 0.528E-02 0.248E-01
RMM: 5 -0.107393351147E+04 0.14920E-03 -0.85369E-03 3052 0.540E-02 0.751E-02
RMM: 6 -0.107393365677E+04 -0.14529E-03 -0.18812E-03 3328 0.323E-02 0.839E-02
RMM: 7 -0.107393346497E+04 0.19180E-03 -0.20251E-04 2129 0.131E-02 0.649E-02
RMM: 8 -0.107393336156E+04 0.10341E-03 -0.16224E-03 2762 0.231E-02 0.245E-02
RMM: 9 -0.107393337331E+04 -0.11744E-04 -0.24258E-04 2278 0.137E-02
85 T= 710. E= -.10761007E+04 F= -.10739334E+04 E0= -.10739147E+04 EK= 0.14225E+02 SP= -.16E+02 SK= 0.70E-01
Information: wavefunction orthogonal band 742 0.8900
Information: wavefunction orthogonal band 664 0.8981
Information: wavefunction orthogonal band 665 0.8816
Information: wavefunction orthogonal band 666 0.8900
Information: wavefunction orthogonal band 668 0.8913
Information: wavefunction orthogonal band 669 0.8944
Information: wavefunction orthogonal band 670 0.8884
Information: wavefunction orthogonal band 673 0.8858
Information: wavefunction orthogonal band 679 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107372879477E+04 0.20457E+00 -0.21188E+00 3967 0.159E+00 0.382E-01
RMM: 2 -0.107374154310E+04 -0.12748E-01 -0.15748E-01 4058 0.394E-01 0.330E-01
RMM: 3 -0.107374425415E+04 -0.27110E-02 -0.38283E-02 4144 0.154E-01 0.292E-01
RMM: 4 -0.107374423225E+04 0.21898E-04 -0.53124E-03 3529 0.573E-02 0.224E-01
RMM: 5 -0.107374396655E+04 0.26570E-03 -0.91292E-03 3152 0.568E-02 0.107E-01
RMM: 6 -0.107374385992E+04 0.10664E-03 -0.11485E-03 3022 0.294E-02 0.912E-02
RMM: 7 -0.107374364124E+04 0.21868E-03 -0.37941E-04 2581 0.156E-02 0.627E-02
RMM: 8 -0.107374365657E+04 -0.15332E-04 -0.27472E-03 2792 0.278E-02 0.532E-02
RMM: 9 -0.107374354857E+04 0.10800E-03 -0.31928E-04 2140 0.146E-02 0.182E-02
RMM: 10 -0.107374354558E+04 0.29932E-05 -0.18958E-04 1896 0.967E-03
86 T= 691. E= -.10760729E+04 F= -.10737435E+04 E0= -.10737249E+04 EK= 0.13842E+02 SP= -.16E+02 SK= 0.69E-01
Information: wavefunction orthogonal band 664 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107303031853E+04 0.71323E+00 -0.16402E+00 3977 0.142E+00 0.263E-01
RMM: 2 -0.107304133954E+04 -0.11021E-01 -0.12509E-01 4075 0.369E-01 0.212E-01
RMM: 3 -0.107304444731E+04 -0.31078E-02 -0.34440E-02 4211 0.146E-01 0.196E-01
RMM: 4 -0.107304435021E+04 0.97106E-04 -0.40664E-03 3457 0.533E-02 0.126E-01
RMM: 5 -0.107304466427E+04 -0.31406E-03 -0.37035E-03 3129 0.414E-02 0.910E-02
RMM: 6 -0.107304448690E+04 0.17736E-03 -0.78811E-04 3130 0.228E-02 0.792E-02
RMM: 7 -0.107304428560E+04 0.20130E-03 -0.49162E-04 2586 0.160E-02 0.346E-02
RMM: 8 -0.107304430999E+04 -0.24394E-04 -0.89700E-04 2638 0.181E-02
87 T= 648. E= -.10760255E+04 F= -.10730443E+04 E0= -.10730256E+04 EK= 0.12984E+02 SP= -.16E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 743 0.8943
Information: wavefunction orthogonal band 744 0.8814
Information: wavefunction orthogonal band 745 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107249044423E+04 0.55384E+00 -0.16236E+00 3965 0.141E+00 0.297E-01
RMM: 2 -0.107250136439E+04 -0.10920E-01 -0.12697E-01 4040 0.366E-01 0.251E-01
RMM: 3 -0.107250389523E+04 -0.25308E-02 -0.31443E-02 4177 0.145E-01 0.210E-01
RMM: 4 -0.107250441313E+04 -0.51790E-03 -0.55986E-03 3528 0.577E-02 0.145E-01
RMM: 5 -0.107250394252E+04 0.47061E-03 -0.29638E-03 3107 0.399E-02 0.609E-02
RMM: 6 -0.107250386651E+04 0.76015E-04 -0.48231E-04 2849 0.199E-02
88 T= 614. E= -.10759881E+04 F= -.10725039E+04 E0= -.10724852E+04 EK= 0.12311E+02 SP= -.16E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 746 0.8787
Information: wavefunction orthogonal band 747 0.8992
Information: wavefunction orthogonal band 748 0.8989
Information: wavefunction orthogonal band 659 0.8521
Information: wavefunction orthogonal band 660 0.8596
Information: wavefunction orthogonal band 661 0.8970
Information: wavefunction orthogonal band 662 0.8911
Information: wavefunction orthogonal band 663 0.8677
Information: wavefunction orthogonal band 664 0.8685
Information: wavefunction orthogonal band 665 0.8727
Information: wavefunction orthogonal band 666 0.8782
Information: wavefunction orthogonal band 667 0.8865
Information: wavefunction orthogonal band 668 0.8871
Information: wavefunction orthogonal band 669 0.8892
Information: wavefunction orthogonal band 670 0.8871
Information: wavefunction orthogonal band 671 0.8752
Information: wavefunction orthogonal band 672 0.8935
Information: wavefunction orthogonal band 674 0.8911
Information: wavefunction orthogonal band 675 0.8886
Information: wavefunction orthogonal band 676 0.8877
Information: wavefunction orthogonal band 677 0.8861
Information: wavefunction orthogonal band 678 0.8780
Information: wavefunction orthogonal band 679 0.8884
Information: wavefunction orthogonal band 680 0.8921
Information: wavefunction orthogonal band 681 0.8835
Information: wavefunction orthogonal band 682 0.8900
Information: wavefunction orthogonal band 683 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107260699666E+04 -0.10305E+00 -0.14017E+00 4007 0.127E+00 0.302E-01
RMM: 2 -0.107261761730E+04 -0.10621E-01 -0.12182E-01 4064 0.340E-01 0.259E-01
RMM: 3 -0.107262030274E+04 -0.26854E-02 -0.34097E-02 4237 0.140E-01 0.265E-01
RMM: 4 -0.107261985970E+04 0.44304E-03 -0.35363E-03 3519 0.463E-02 0.214E-01
RMM: 5 -0.107261978581E+04 0.73894E-04 -0.66355E-03 3055 0.478E-02 0.729E-02
RMM: 6 -0.107261993508E+04 -0.14928E-03 -0.18412E-03 3292 0.298E-02 0.843E-02
RMM: 7 -0.107261976114E+04 0.17394E-03 -0.17034E-04 2074 0.123E-02 0.656E-02
RMM: 8 -0.107261962796E+04 0.13318E-03 -0.10400E-03 2672 0.192E-02 0.187E-02
RMM: 9 -0.107261967976E+04 -0.51797E-04 -0.53953E-04 2589 0.152E-02
89 T= 613. E= -.10760013E+04 F= -.10726197E+04 E0= -.10726010E+04 EK= 0.12287E+02 SP= -.16E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 682 0.8973
Information: wavefunction orthogonal band 738 0.8583
Information: wavefunction orthogonal band 741 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107319990465E+04 -0.58028E+00 -0.11383E+00 3991 0.118E+00 0.237E-01
RMM: 2 -0.107320848674E+04 -0.85821E-02 -0.92702E-02 3985 0.297E-01 0.187E-01
RMM: 3 -0.107321078866E+04 -0.23019E-02 -0.26374E-02 4118 0.125E-01 0.184E-01
RMM: 4 -0.107321067466E+04 0.11400E-03 -0.35016E-03 3488 0.449E-02 0.134E-01
RMM: 5 -0.107321069742E+04 -0.22758E-04 -0.16826E-03 2966 0.302E-02 0.436E-02
RMM: 6 -0.107321074623E+04 -0.48807E-04 -0.65646E-04 3066 0.198E-02
90 T= 636. E= -.10760475E+04 F= -.10732107E+04 E0= -.10731921E+04 EK= 0.12742E+02 SP= -.16E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 686 0.8972
Information: wavefunction orthogonal band 688 0.8990
Information: wavefunction orthogonal band 725 0.8875
Information: wavefunction orthogonal band 730 0.8791
Information: wavefunction orthogonal band 732 0.8641
Information: wavefunction orthogonal band 733 0.8888
Information: wavefunction orthogonal band 734 0.8951
Information: wavefunction orthogonal band 738 0.8921
Information: wavefunction orthogonal band 740 0.8729
Information: wavefunction orthogonal band 741 0.8719
Information: wavefunction orthogonal band 742 0.8574
Information: wavefunction orthogonal band 743 0.8763
Information: wavefunction orthogonal band 745 0.8814
Information: wavefunction orthogonal band 751 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107364996570E+04 -0.43927E+00 -0.15121E+00 4009 0.137E+00 0.306E-01
RMM: 2 -0.107365964173E+04 -0.96760E-02 -0.11220E-01 4044 0.320E-01 0.233E-01
RMM: 3 -0.107366221960E+04 -0.25779E-02 -0.29724E-02 4067 0.131E-01 0.188E-01
RMM: 4 -0.107366230136E+04 -0.81757E-04 -0.42605E-03 3581 0.501E-02 0.142E-01
RMM: 5 -0.107366209102E+04 0.21034E-03 -0.20285E-03 3065 0.334E-02 0.457E-02
RMM: 6 -0.107366214134E+04 -0.50319E-04 -0.63535E-04 3121 0.197E-02
91 T= 654. E= -.10760719E+04 F= -.10736621E+04 E0= -.10736435E+04 EK= 0.13107E+02 SP= -.16E+02 SK= 0.44E-02
Information: wavefunction orthogonal band 692 0.8995
Information: wavefunction orthogonal band 732 0.8965
Information: wavefunction orthogonal band 741 0.8819
Information: wavefunction orthogonal band 747 0.8898
Information: wavefunction orthogonal band 748 0.8968
Information: wavefunction orthogonal band 660 0.8958
Information: wavefunction orthogonal band 661 0.8976
Information: wavefunction orthogonal band 662 0.8895
Information: wavefunction orthogonal band 663 0.8995
Information: wavefunction orthogonal band 664 0.8875
Information: wavefunction orthogonal band 665 0.8644
Information: wavefunction orthogonal band 666 0.8755
Information: wavefunction orthogonal band 667 0.8769
Information: wavefunction orthogonal band 668 0.8745
Information: wavefunction orthogonal band 669 0.8904
Information: wavefunction orthogonal band 670 0.8752
Information: wavefunction orthogonal band 671 0.8861
Information: wavefunction orthogonal band 672 0.8735
Information: wavefunction orthogonal band 673 0.8690
Information: wavefunction orthogonal band 674 0.8788
Information: wavefunction orthogonal band 675 0.8714
Information: wavefunction orthogonal band 676 0.8731
Information: wavefunction orthogonal band 677 0.8846
Information: wavefunction orthogonal band 678 0.8775
Information: wavefunction orthogonal band 679 0.8853
Information: wavefunction orthogonal band 680 0.8841
Information: wavefunction orthogonal band 681 0.8899
Information: wavefunction orthogonal band 682 0.8911
Information: wavefunction orthogonal band 683 0.8875
Information: wavefunction orthogonal band 684 0.8930
Information: wavefunction orthogonal band 686 0.8988
Information: wavefunction orthogonal band 687 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107361931181E+04 0.42779E-01 -0.16985E+00 3900 0.141E+00 0.367E-01
RMM: 2 -0.107362977214E+04 -0.10460E-01 -0.13889E-01 4074 0.361E-01 0.288E-01
RMM: 3 -0.107363198549E+04 -0.22134E-02 -0.30384E-02 4135 0.138E-01 0.238E-01
RMM: 4 -0.107363159244E+04 0.39305E-03 -0.50865E-03 3560 0.554E-02 0.162E-01
RMM: 5 -0.107363134834E+04 0.24410E-03 -0.22349E-03 3100 0.347E-02 0.501E-02
RMM: 6 -0.107363146083E+04 -0.11249E-03 -0.76299E-04 3226 0.211E-02 0.473E-02
RMM: 7 -0.107363136885E+04 0.91979E-04 -0.13037E-04 1979 0.113E-02
92 T= 650. E= -.10760839E+04 F= -.10736314E+04 E0= -.10736127E+04 EK= 0.13024E+02 SP= -.15E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 659 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107304239715E+04 0.58906E+00 -0.16750E+00 3908 0.145E+00 0.293E-01
RMM: 2 -0.107305343598E+04 -0.11039E-01 -0.13418E-01 4064 0.380E-01 0.248E-01
RMM: 3 -0.107305586630E+04 -0.24303E-02 -0.30713E-02 4145 0.144E-01 0.226E-01
RMM: 4 -0.107305574918E+04 0.11713E-03 -0.49252E-03 3626 0.540E-02 0.172E-01
RMM: 5 -0.107305558703E+04 0.16215E-03 -0.27725E-03 3122 0.392E-02 0.414E-02
RMM: 6 -0.107305566651E+04 -0.79478E-04 -0.80098E-04 3255 0.222E-02
93 T= 622. E= -.10760553E+04 F= -.10730557E+04 E0= -.10730370E+04 EK= 0.12461E+02 SP= -.15E+02 SK= 0.11E-04
Information: wavefunction orthogonal band 702 0.8979
Information: wavefunction orthogonal band 752 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107245831922E+04 0.59727E+00 -0.23879E+00 3793 0.161E+00 0.464E-01
RMM: 2 -0.107247052451E+04 -0.12205E-01 -0.19171E-01 4075 0.455E-01 0.367E-01
RMM: 3 -0.107247246558E+04 -0.19411E-02 -0.40557E-02 4206 0.170E-01 0.253E-01
RMM: 4 -0.107247360805E+04 -0.11425E-02 -0.10164E-02 3758 0.769E-02 0.197E-01
RMM: 5 -0.107247227783E+04 0.13302E-02 -0.19435E-03 3242 0.376E-02 0.812E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 6 -0.107247233643E+04 -0.58601E-04 -0.59224E-04 3115 0.202E-02
94 T= 597. E= -.10759909E+04 F= -.10724723E+04 E0= -.10724535E+04 EK= 0.11962E+02 SP= -.15E+02 SK= 0.34E-02
Information: wavefunction orthogonal band 694 0.8923
Information: wavefunction orthogonal band 742 0.8846
Information: wavefunction orthogonal band 744 0.8935
Information: wavefunction orthogonal band 747 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107273124242E+04 -0.25896E+00 -0.22079E+00 3948 0.153E+00 0.477E-01
RMM: 2 -0.107274618827E+04 -0.14946E-01 -0.18919E-01 4073 0.417E-01 0.411E-01
RMM: 3 -0.107274863967E+04 -0.24514E-02 -0.47030E-02 4276 0.166E-01 0.389E-01
RMM: 4 -0.107274722293E+04 0.14167E-02 -0.68873E-03 3453 0.631E-02 0.244E-01
RMM: 5 -0.107274747078E+04 -0.24786E-03 -0.60761E-03 3119 0.505E-02 0.779E-02
RMM: 6 -0.107274739586E+04 0.74928E-04 -0.11509E-03 3279 0.275E-02 0.674E-02
RMM: 7 -0.107274726302E+04 0.13284E-03 -0.33276E-04 2512 0.150E-02 0.289E-02
RMM: 8 -0.107274727164E+04 -0.86207E-05 -0.39930E-04 2471 0.142E-02
95 T= 612. E= -.10760224E+04 F= -.10727473E+04 E0= -.10727284E+04 EK= 0.12270E+02 SP= -.16E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 692 0.8946
Information: wavefunction orthogonal band 716 0.8995
Information: wavefunction orthogonal band 717 0.8989
Information: wavefunction orthogonal band 719 0.8804
Information: wavefunction orthogonal band 728 0.8875
Information: wavefunction orthogonal band 732 0.8768
Information: wavefunction orthogonal band 733 0.8982
Information: wavefunction orthogonal band 734 0.8977
Information: wavefunction orthogonal band 737 0.8766
Information: wavefunction orthogonal band 740 0.8754
Information: wavefunction orthogonal band 659 0.8695
Information: wavefunction orthogonal band 660 0.8650
Information: wavefunction orthogonal band 661 0.8664
Information: wavefunction orthogonal band 662 0.8953
Information: wavefunction orthogonal band 663 0.8858
Information: wavefunction orthogonal band 664 0.8703
Information: wavefunction orthogonal band 665 0.8806
Information: wavefunction orthogonal band 666 0.8906
Information: wavefunction orthogonal band 667 0.8900
Information: wavefunction orthogonal band 668 0.8815
Information: wavefunction orthogonal band 669 0.8772
Information: wavefunction orthogonal band 670 0.8782
Information: wavefunction orthogonal band 671 0.8854
Information: wavefunction orthogonal band 672 0.8901
Information: wavefunction orthogonal band 673 0.8836
Information: wavefunction orthogonal band 674 0.8943
Information: wavefunction orthogonal band 675 0.8921
Information: wavefunction orthogonal band 676 0.8947
Information: wavefunction orthogonal band 677 0.8979
Information: wavefunction orthogonal band 680 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107348919575E+04 -0.74193E+00 -0.15039E+00 3985 0.126E+00 0.425E-01
RMM: 2 -0.107349983322E+04 -0.10637E-01 -0.13108E-01 4056 0.334E-01 0.357E-01
RMM: 3 -0.107350180406E+04 -0.19708E-02 -0.36709E-02 4194 0.140E-01 0.343E-01
RMM: 4 -0.107350034563E+04 0.14584E-02 -0.57401E-03 3282 0.562E-02 0.177E-01
RMM: 5 -0.107350058967E+04 -0.24404E-03 -0.33468E-03 3141 0.387E-02 0.699E-02
RMM: 6 -0.107350055134E+04 0.38334E-04 -0.60571E-04 2895 0.204E-02
96 T= 652. E= -.10760930E+04 F= -.10735006E+04 E0= -.10734815E+04 EK= 0.13061E+02 SP= -.16E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 702 0.8981
Information: wavefunction orthogonal band 704 0.8988
Information: wavefunction orthogonal band 705 0.8908
Information: wavefunction orthogonal band 707 0.8948
Information: wavefunction orthogonal band 734 0.8975
Information: wavefunction orthogonal band 738 0.8751
Information: wavefunction orthogonal band 740 0.8798
Information: wavefunction orthogonal band 741 0.8942
Information: wavefunction orthogonal band 743 0.8810
Information: wavefunction orthogonal band 744 0.8803
Information: wavefunction orthogonal band 746 0.8934
Information: wavefunction orthogonal band 747 0.8876
Information: wavefunction orthogonal band 748 0.8918
Information: wavefunction orthogonal band 750 0.8740
Information: wavefunction orthogonal band 658 0.8990
Information: wavefunction orthogonal band 686 0.8971
Information: wavefunction orthogonal band 687 0.8927
Information: wavefunction orthogonal band 688 0.8949
Information: wavefunction orthogonal band 689 0.8962
Information: wavefunction orthogonal band 690 0.8949
Information: wavefunction orthogonal band 691 0.8985
Information: wavefunction orthogonal band 692 0.8963
Information: wavefunction orthogonal band 693 0.8988
Information: wavefunction orthogonal band 694 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107372710784E+04 -0.22652E+00 -0.16987E+00 3951 0.133E+00 0.416E-01
RMM: 2 -0.107373839019E+04 -0.11282E-01 -0.14714E-01 4044 0.356E-01 0.350E-01
RMM: 3 -0.107373987435E+04 -0.14842E-02 -0.32437E-02 4056 0.138E-01 0.255E-01
RMM: 4 -0.107374116642E+04 -0.12921E-02 -0.86012E-03 3447 0.645E-02 0.183E-01
RMM: 5 -0.107373971862E+04 0.14478E-02 -0.29986E-03 3276 0.394E-02 0.717E-02
RMM: 6 -0.107373965662E+04 0.62007E-04 -0.51292E-04 2807 0.181E-02
97 T= 670. E= -.10761018E+04 F= -.10737397E+04 E0= -.10737206E+04 EK= 0.13428E+02 SP= -.16E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 742 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107326257282E+04 0.47715E+00 -0.17368E+00 3860 0.138E+00 0.327E-01
RMM: 2 -0.107327552375E+04 -0.12951E-01 -0.14811E-01 4111 0.386E-01 0.307E-01
RMM: 3 -0.107327730887E+04 -0.17851E-02 -0.35850E-02 4245 0.150E-01 0.302E-01
RMM: 4 -0.107327700399E+04 0.30488E-03 -0.42691E-03 3611 0.506E-02 0.271E-01
RMM: 5 -0.107327667980E+04 0.32419E-03 -0.10519E-02 3145 0.595E-02 0.902E-02
RMM: 6 -0.107327697171E+04 -0.29191E-03 -0.30708E-03 3383 0.383E-02 0.117E-01
RMM: 7 -0.107327662244E+04 0.34927E-03 -0.25253E-04 2392 0.151E-02 0.917E-02
RMM: 8 -0.107327638587E+04 0.23658E-03 -0.30515E-03 2838 0.292E-02 0.236E-02
RMM: 9 -0.107327638079E+04 0.50720E-05 -0.26618E-04 2209 0.154E-02
98 T= 657. E= -.10760561E+04 F= -.10732764E+04 E0= -.10732571E+04 EK= 0.13163E+02 SP= -.16E+02 SK= 0.43E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107270868983E+04 0.56770E+00 -0.18477E+00 3830 0.145E+00 0.353E-01
RMM: 2 -0.107272149409E+04 -0.12804E-01 -0.15253E-01 4144 0.409E-01 0.322E-01
RMM: 3 -0.107272302320E+04 -0.15291E-02 -0.35639E-02 4272 0.158E-01 0.308E-01
RMM: 4 -0.107272262860E+04 0.39459E-03 -0.50477E-03 3739 0.551E-02 0.249E-01
RMM: 5 -0.107272254965E+04 0.78952E-04 -0.55152E-03 3132 0.484E-02 0.737E-02
RMM: 6 -0.107272261548E+04 -0.65829E-04 -0.16719E-03 3337 0.299E-02 0.696E-02
RMM: 7 -0.107272242151E+04 0.19397E-03 -0.18988E-04 2171 0.135E-02 0.410E-02
RMM: 8 -0.107272241604E+04 0.54775E-05 -0.10509E-03 2708 0.196E-02 0.263E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 9 -0.107272238950E+04 0.26536E-04 -0.12462E-04 1860 0.107E-02
99 T= 640. E= -.10760118E+04 F= -.10727224E+04 E0= -.10727030E+04 EK= 0.12823E+02 SP= -.16E+02 SK= 0.57E-01
Information: wavefunction orthogonal band 693 0.8967
Information: wavefunction orthogonal band 659 0.8868
Information: wavefunction orthogonal band 660 0.8828
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107267240254E+04 0.50013E-01 -0.15186E+00 4011 0.134E+00 0.315E-01
RMM: 2 -0.107268311585E+04 -0.10713E-01 -0.12221E-01 4052 0.357E-01 0.244E-01
RMM: 3 -0.107268616523E+04 -0.30494E-02 -0.33564E-02 4207 0.146E-01 0.223E-01
RMM: 4 -0.107268582055E+04 0.34468E-03 -0.45886E-03 3588 0.531E-02 0.154E-01
RMM: 5 -0.107268586976E+04 -0.49207E-04 -0.23705E-03 3154 0.360E-02 0.446E-02
RMM: 6 -0.107268594273E+04 -0.72970E-04 -0.72833E-04 3154 0.210E-02
100 T= 648. E= -.10760176E+04 F= -.10726859E+04 E0= -.10726664E+04 EK= 0.12978E+02 SP= -.16E+02 SK= 0.75E-01
Information: wavefunction orthogonal band 714 0.8831
Information: wavefunction orthogonal band 716 0.8938
Information: wavefunction orthogonal band 731 0.8961
Information: wavefunction orthogonal band 733 0.8963
Information: wavefunction orthogonal band 741 0.8807
Information: wavefunction orthogonal band 742 0.8471
Information: wavefunction orthogonal band 744 0.8807
Information: wavefunction orthogonal band 745 0.8989
Information: wavefunction orthogonal band 661 0.8520
Information: wavefunction orthogonal band 662 0.8736
Information: wavefunction orthogonal band 663 0.8812
Information: wavefunction orthogonal band 664 0.8773
Information: wavefunction orthogonal band 665 0.8894
Information: wavefunction orthogonal band 666 0.8875
Information: wavefunction orthogonal band 667 0.8915
Information: wavefunction orthogonal band 668 0.8940
Information: wavefunction orthogonal band 669 0.8891
Information: wavefunction orthogonal band 670 0.8864
Information: wavefunction orthogonal band 672 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107314231397E+04 -0.45644E+00 -0.13324E+00 3990 0.121E+00 0.316E-01
RMM: 2 -0.107315160978E+04 -0.92958E-02 -0.11548E-01 4032 0.328E-01 0.245E-01
RMM: 3 -0.107315381497E+04 -0.22052E-02 -0.28465E-02 4131 0.131E-01 0.165E-01
RMM: 4 -0.107315459340E+04 -0.77843E-03 -0.48209E-03 3562 0.521E-02 0.126E-01
RMM: 5 -0.107315398371E+04 0.60970E-03 -0.12773E-03 3184 0.280E-02 0.482E-02
RMM: 6 -0.107315400290E+04 -0.19189E-04 -0.31309E-04 2524 0.156E-02
101 T= 681. E= -.10760413E+04 F= -.10731540E+04 E0= -.10731343E+04 EK= 0.13652E+02 SP= -.17E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 708 0.8954
Information: wavefunction orthogonal band 719 0.8790
Information: wavefunction orthogonal band 722 0.8908
Information: wavefunction orthogonal band 723 0.8956
Information: wavefunction orthogonal band 736 0.8666
Information: wavefunction orthogonal band 737 0.8596
Information: wavefunction orthogonal band 738 0.8919
Information: wavefunction orthogonal band 739 0.8930
Information: wavefunction orthogonal band 744 0.8718
Information: wavefunction orthogonal band 748 0.8723
Information: wavefunction orthogonal band 749 0.8669
Information: wavefunction orthogonal band 750 0.8767
Information: wavefunction orthogonal band 751 0.8848
Information: wavefunction orthogonal band 662 0.8922
Information: wavefunction orthogonal band 669 0.8923
Information: wavefunction orthogonal band 675 0.8693
Information: wavefunction orthogonal band 677 0.8928
Information: wavefunction orthogonal band 683 0.8979
Information: wavefunction orthogonal band 686 0.8950
Information: wavefunction orthogonal band 688 0.8918
Information: wavefunction orthogonal band 689 0.8944
Information: wavefunction orthogonal band 690 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107377492101E+04 -0.62094E+00 -0.15332E+00 3966 0.128E+00 0.369E-01
RMM: 2 -0.107378700263E+04 -0.12082E-01 -0.14706E-01 4056 0.346E-01 0.312E-01
RMM: 3 -0.107378913563E+04 -0.21330E-02 -0.32524E-02 4166 0.135E-01 0.256E-01
RMM: 4 -0.107378921855E+04 -0.82920E-04 -0.52702E-03 3496 0.550E-02 0.181E-01
RMM: 5 -0.107378874921E+04 0.46933E-03 -0.40031E-03 3114 0.422E-02 0.669E-02
RMM: 6 -0.107378874196E+04 0.72478E-05 -0.69198E-04 3104 0.219E-02
102 T= 724. E= -.10760851E+04 F= -.10737887E+04 E0= -.10737689E+04 EK= 0.14496E+02 SP= -.17E+02 SK= 0.89E-01
Information: wavefunction orthogonal band 721 0.8978
Information: wavefunction orthogonal band 742 0.8713
Information: wavefunction orthogonal band 743 0.8576
Information: wavefunction orthogonal band 659 0.8839
Information: wavefunction orthogonal band 660 0.8906
Information: wavefunction orthogonal band 662 0.8898
Information: wavefunction orthogonal band 663 0.8861
Information: wavefunction orthogonal band 664 0.8732
Information: wavefunction orthogonal band 665 0.8664
Information: wavefunction orthogonal band 666 0.8716
Information: wavefunction orthogonal band 668 0.8866
Information: wavefunction orthogonal band 669 0.8856
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107398705612E+04 -0.19831E+00 -0.14785E+00 3940 0.133E+00 0.286E-01
RMM: 2 -0.107400030498E+04 -0.13249E-01 -0.14710E-01 4074 0.347E-01 0.260E-01
RMM: 3 -0.107400241261E+04 -0.21076E-02 -0.30622E-02 4195 0.131E-01 0.256E-01
RMM: 4 -0.107400218052E+04 0.23209E-03 -0.37042E-03 3533 0.449E-02 0.224E-01
RMM: 5 -0.107400210907E+04 0.71455E-04 -0.81896E-03 3134 0.526E-02 0.852E-02
RMM: 6 -0.107400235572E+04 -0.24665E-03 -0.25808E-03 3323 0.346E-02 0.106E-01
RMM: 7 -0.107400207968E+04 0.27604E-03 -0.25016E-04 2367 0.141E-02 0.810E-02
RMM: 8 -0.107400187201E+04 0.20767E-03 -0.13324E-03 2660 0.210E-02 0.207E-02
RMM: 9 -0.107400194147E+04 -0.69460E-04 -0.79366E-04 2595 0.176E-02
103 T= 745. E= -.10761136E+04 F= -.10740019E+04 E0= -.10739819E+04 EK= 0.14935E+02 SP= -.17E+02 SK= 0.78E-01
Information: wavefunction orthogonal band 660 0.8669
Information: wavefunction orthogonal band 661 0.8710
Information: wavefunction orthogonal band 662 0.8820
Information: wavefunction orthogonal band 663 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107343084920E+04 0.57102E+00 -0.17709E+00 3813 0.144E+00 0.324E-01
RMM: 2 -0.107344379452E+04 -0.12945E-01 -0.15641E-01 4048 0.389E-01 0.276E-01
RMM: 3 -0.107344651482E+04 -0.27203E-02 -0.35815E-02 4222 0.146E-01 0.260E-01
RMM: 4 -0.107344622325E+04 0.29157E-03 -0.53027E-03 3703 0.541E-02 0.202E-01
RMM: 5 -0.107344608925E+04 0.13400E-03 -0.29919E-03 3178 0.392E-02 0.549E-02
RMM: 6 -0.107344620690E+04 -0.11765E-03 -0.97208E-04 3231 0.238E-02 0.519E-02
RMM: 7 -0.107344610848E+04 0.98425E-04 -0.15361E-04 2035 0.123E-02
104 T= 731. E= -.10760783E+04 F= -.10734461E+04 E0= -.10734258E+04 EK= 0.14648E+02 SP= -.17E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 685 0.8929
Information: wavefunction orthogonal band 688 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107263859643E+04 0.80761E+00 -0.22870E+00 3771 0.158E+00 0.408E-01
RMM: 2 -0.107265355020E+04 -0.14954E-01 -0.20769E-01 4081 0.455E-01 0.359E-01
RMM: 3 -0.107265617070E+04 -0.26205E-02 -0.41117E-02 4242 0.162E-01 0.302E-01
RMM: 4 -0.107265693150E+04 -0.76080E-03 -0.93992E-03 3740 0.694E-02 0.232E-01
RMM: 5 -0.107265587430E+04 0.10572E-02 -0.35407E-03 3221 0.449E-02 0.688E-02
RMM: 6 -0.107265590753E+04 -0.33234E-04 -0.90535E-04 3301 0.236E-02
105 T= 705. E= -.10760211E+04 F= -.10726559E+04 E0= -.10726353E+04 EK= 0.14128E+02 SP= -.18E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 719 0.8957
Information: wavefunction orthogonal band 739 0.8918
Information: wavefunction orthogonal band 740 0.8944
Information: wavefunction orthogonal band 743 0.8866
Information: wavefunction orthogonal band 745 0.8811
Information: wavefunction orthogonal band 747 0.8990
Information: wavefunction orthogonal band 748 0.8909
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107242683373E+04 0.22904E+00 -0.23033E+00 3859 0.161E+00 0.421E-01
RMM: 2 -0.107244416433E+04 -0.17331E-01 -0.22037E-01 4081 0.451E-01 0.375E-01
RMM: 3 -0.107244708770E+04 -0.29234E-02 -0.44218E-02 4301 0.165E-01 0.324E-01
RMM: 4 -0.107244767561E+04 -0.58791E-03 -0.92330E-03 3662 0.707E-02 0.223E-01
RMM: 5 -0.107244710065E+04 0.57496E-03 -0.61994E-03 3202 0.543E-02 0.989E-02
RMM: 6 -0.107244683762E+04 0.26303E-03 -0.95040E-04 3084 0.276E-02 0.702E-02
RMM: 7 -0.107244673957E+04 0.98054E-04 -0.42649E-04 2723 0.170E-02
106 T= 705. E= -.10760286E+04 F= -.10724467E+04 E0= -.10724260E+04 EK= 0.14119E+02 SP= -.18E+02 SK= 0.62E-01
Information: wavefunction orthogonal band 693 0.8813
Information: wavefunction orthogonal band 695 0.8995
Information: wavefunction orthogonal band 699 0.8863
Information: wavefunction orthogonal band 700 0.8996
Information: wavefunction orthogonal band 706 0.8891
Information: wavefunction orthogonal band 715 0.8998
Information: wavefunction orthogonal band 718 0.8989
Information: wavefunction orthogonal band 719 0.8987
Information: wavefunction orthogonal band 722 0.8904
Information: wavefunction orthogonal band 725 0.8709
Information: wavefunction orthogonal band 727 0.8641
Information: wavefunction orthogonal band 728 0.8691
Information: wavefunction orthogonal band 729 0.8830
Information: wavefunction orthogonal band 731 0.8623
Information: wavefunction orthogonal band 732 0.8542
Information: wavefunction orthogonal band 734 0.8840
Information: wavefunction orthogonal band 735 0.8959
Information: wavefunction orthogonal band 740 0.8854
Information: wavefunction orthogonal band 741 0.8750
Information: wavefunction orthogonal band 747 0.8973
Information: wavefunction orthogonal band 751 0.8715
Information: wavefunction orthogonal band 752 0.8940
Information: wavefunction orthogonal band 753 0.8929
Information: wavefunction orthogonal band 660 0.8709
Information: wavefunction orthogonal band 661 0.8721
Information: wavefunction orthogonal band 662 0.8573
Information: wavefunction orthogonal band 664 0.8706
Information: wavefunction orthogonal band 665 0.8960
Information: wavefunction orthogonal band 666 0.8829
Information: wavefunction orthogonal band 667 0.8850
Information: wavefunction orthogonal band 669 0.8833
Information: wavefunction orthogonal band 670 0.8849
Information: wavefunction orthogonal band 671 0.8897
Information: wavefunction orthogonal band 672 0.8890
Information: wavefunction orthogonal band 673 0.8915
Information: wavefunction orthogonal band 674 0.8886
Information: wavefunction orthogonal band 675 0.8906
Information: wavefunction orthogonal band 676 0.8970
Information: wavefunction orthogonal band 677 0.8895
Information: wavefunction orthogonal band 679 0.8981
Information: wavefunction orthogonal band 680 0.8998
Information: wavefunction orthogonal band 681 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107276591685E+04 -0.31908E+00 -0.19683E+00 3953 0.144E+00 0.444E-01
RMM: 2 -0.107278082167E+04 -0.14905E-01 -0.18704E-01 4039 0.401E-01 0.400E-01
RMM: 3 -0.107278331606E+04 -0.24944E-02 -0.42731E-02 4252 0.157E-01 0.377E-01
RMM: 4 -0.107278219729E+04 0.11188E-02 -0.57819E-03 3465 0.577E-02 0.270E-01
RMM: 5 -0.107278236669E+04 -0.16940E-03 -0.94116E-03 3201 0.576E-02 0.923E-02
RMM: 6 -0.107278209487E+04 0.27182E-03 -0.12212E-03 3010 0.306E-02 0.667E-02
RMM: 7 -0.107278201890E+04 0.75965E-04 -0.37287E-04 2658 0.154E-02
107 T= 730. E= -.10760745E+04 F= -.10727820E+04 E0= -.10727609E+04 EK= 0.14619E+02 SP= -.18E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 690 0.8980
Information: wavefunction orthogonal band 742 0.8654
Information: wavefunction orthogonal band 743 0.8997
Information: wavefunction orthogonal band 745 0.8810
Information: wavefunction orthogonal band 757 0.8983
Information: wavefunction orthogonal band 759 0.9000
Information: wavefunction orthogonal band 659 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107299226489E+04 -0.21017E+00 -0.19941E+00 3944 0.146E+00 0.437E-01
RMM: 2 -0.107300650847E+04 -0.14244E-01 -0.17422E-01 3989 0.393E-01 0.373E-01
RMM: 3 -0.107300939002E+04 -0.28816E-02 -0.45137E-02 4278 0.161E-01 0.355E-01
RMM: 4 -0.107300783329E+04 0.15567E-02 -0.62505E-03 3441 0.595E-02 0.229E-01
RMM: 5 -0.107300796606E+04 -0.13277E-03 -0.76083E-03 3179 0.516E-02 0.809E-02
RMM: 6 -0.107300786662E+04 0.99441E-04 -0.10125E-03 3031 0.275E-02 0.626E-02
RMM: 7 -0.107300780204E+04 0.64579E-04 -0.38363E-04 2636 0.156E-02
108 T= 750. E= -.10761053E+04 F= -.10730078E+04 E0= -.10729865E+04 EK= 0.15017E+02 SP= -.18E+02 SK= 0.48E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107261018720E+04 0.39768E+00 -0.20240E+00 3909 0.154E+00 0.367E-01
RMM: 2 -0.107262498806E+04 -0.14801E-01 -0.16967E-01 3970 0.395E-01 0.312E-01
RMM: 3 -0.107262787234E+04 -0.28843E-02 -0.38504E-02 4309 0.154E-01 0.275E-01
RMM: 4 -0.107262775569E+04 0.11665E-03 -0.59662E-03 3644 0.572E-02 0.207E-01
RMM: 5 -0.107262753753E+04 0.21817E-03 -0.54144E-03 3213 0.478E-02 0.701E-02
RMM: 6 -0.107262749191E+04 0.45619E-04 -0.96394E-04 3093 0.260E-02
109 T= 740. E= -.10760941E+04 F= -.10726275E+04 E0= -.10726059E+04 EK= 0.14828E+02 SP= -.18E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 740 0.8832
Information: wavefunction orthogonal band 668 0.8931
Information: wavefunction orthogonal band 669 0.8957
Information: wavefunction orthogonal band 670 0.8976
Information: wavefunction orthogonal band 671 0.8921
Information: wavefunction orthogonal band 673 0.8992
Information: wavefunction orthogonal band 674 0.8905
Information: wavefunction orthogonal band 675 0.8918
Information: wavefunction orthogonal band 676 0.8954
Information: wavefunction orthogonal band 677 0.8973
Information: wavefunction orthogonal band 678 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107174627945E+04 0.88126E+00 -0.19282E+00 3894 0.150E+00 0.346E-01
RMM: 2 -0.107176009354E+04 -0.13814E-01 -0.17367E-01 4097 0.405E-01 0.284E-01
RMM: 3 -0.107176336420E+04 -0.32707E-02 -0.40161E-02 4276 0.153E-01 0.259E-01
RMM: 4 -0.107176325866E+04 0.10554E-03 -0.56137E-03 3690 0.564E-02 0.211E-01
RMM: 5 -0.107176300989E+04 0.24876E-03 -0.42197E-03 3176 0.441E-02 0.763E-02
RMM: 6 -0.107176313675E+04 -0.12686E-03 -0.14083E-03 3157 0.266E-02 0.706E-02
RMM: 7 -0.107176299997E+04 0.13679E-03 -0.35349E-04 2463 0.152E-02 0.404E-02
RMM: 8 -0.107176298343E+04 0.16537E-04 -0.69322E-04 2646 0.168E-02
110 T= 708. E= -.10760361E+04 F= -.10717630E+04 E0= -.10717412E+04 EK= 0.14179E+02 SP= -.18E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 661 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107118860627E+04 0.57439E+00 -0.21648E+00 3905 0.156E+00 0.399E-01
RMM: 2 -0.107120279105E+04 -0.14185E-01 -0.17706E-01 4053 0.418E-01 0.329E-01
RMM: 3 -0.107120602769E+04 -0.32366E-02 -0.42721E-02 4306 0.164E-01 0.293E-01
RMM: 4 -0.107120535007E+04 0.67762E-03 -0.62091E-03 3621 0.619E-02 0.200E-01
RMM: 5 -0.107120525020E+04 0.99866E-04 -0.48873E-03 3180 0.462E-02 0.625E-02
RMM: 6 -0.107120530852E+04 -0.58318E-04 -0.96260E-04 3164 0.254E-02
111 T= 689. E= -.10759929E+04 F= -.10712053E+04 E0= -.10711833E+04 EK= 0.13813E+02 SP= -.19E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 742 0.8971
Information: wavefunction orthogonal band 744 0.8758
Information: wavefunction orthogonal band 745 0.8978
Information: wavefunction orthogonal band 746 0.8858
Information: wavefunction orthogonal band 747 0.8955
Information: wavefunction orthogonal band 659 0.8986
Information: wavefunction orthogonal band 662 0.8943
Information: wavefunction orthogonal band 667 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107149703434E+04 -0.29178E+00 -0.16398E+00 4008 0.138E+00 0.364E-01
RMM: 2 -0.107150856537E+04 -0.11531E-01 -0.14337E-01 4030 0.360E-01 0.266E-01
RMM: 3 -0.107151170459E+04 -0.31392E-02 -0.35783E-02 4314 0.151E-01 0.212E-01
RMM: 4 -0.107151140241E+04 0.30218E-03 -0.59316E-03 3690 0.584E-02 0.142E-01
RMM: 5 -0.107151129510E+04 0.10731E-03 -0.16603E-03 3196 0.325E-02 0.522E-02
RMM: 6 -0.107151140849E+04 -0.11340E-03 -0.64600E-04 2957 0.203E-02 0.392E-02
RMM: 7 -0.107151134310E+04 0.65392E-04 -0.11017E-04 1917 0.118E-02
112 T= 710. E= -.10760360E+04 F= -.10715113E+04 E0= -.10714889E+04 EK= 0.14231E+02 SP= -.19E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 704 0.8982
Information: wavefunction orthogonal band 706 0.8855
Information: wavefunction orthogonal band 717 0.8860
Information: wavefunction orthogonal band 719 0.8862
Information: wavefunction orthogonal band 720 0.8807
Information: wavefunction orthogonal band 721 0.8970
Information: wavefunction orthogonal band 724 0.8687
Information: wavefunction orthogonal band 725 0.8941
Information: wavefunction orthogonal band 726 0.8860
Information: wavefunction orthogonal band 728 0.8820
Information: wavefunction orthogonal band 729 0.8749
Information: wavefunction orthogonal band 730 0.8926
Information: wavefunction orthogonal band 731 0.8920
Information: wavefunction orthogonal band 732 0.8909
Information: wavefunction orthogonal band 733 0.8490
Information: wavefunction orthogonal band 735 0.8832
Information: wavefunction orthogonal band 736 0.8846
Information: wavefunction orthogonal band 737 0.8774
Information: wavefunction orthogonal band 738 0.8715
Information: wavefunction orthogonal band 739 0.8399
Information: wavefunction orthogonal band 741 0.8950
Information: wavefunction orthogonal band 750 0.8838
Information: wavefunction orthogonal band 751 0.8792
Information: wavefunction orthogonal band 752 0.8855
Information: wavefunction orthogonal band 753 0.8992
Information: wavefunction orthogonal band 754 0.8970
Information: wavefunction orthogonal band 755 0.8986
Information: wavefunction orthogonal band 659 0.8533
Information: wavefunction orthogonal band 660 0.8466
Information: wavefunction orthogonal band 661 0.8529
Information: wavefunction orthogonal band 662 0.8558
Information: wavefunction orthogonal band 663 0.8771
Information: wavefunction orthogonal band 666 0.8664
Information: wavefunction orthogonal band 667 0.8742
Information: wavefunction orthogonal band 670 0.8717
Information: wavefunction orthogonal band 672 0.8689
Information: wavefunction orthogonal band 673 0.8716
Information: wavefunction orthogonal band 675 0.8871
Information: wavefunction orthogonal band 676 0.8886
Information: wavefunction orthogonal band 677 0.8918
Information: wavefunction orthogonal band 678 0.8691
Information: wavefunction orthogonal band 679 0.8796
Information: wavefunction orthogonal band 680 0.8713
Information: wavefunction orthogonal band 681 0.8790
Information: wavefunction orthogonal band 682 0.8759
Information: wavefunction orthogonal band 683 0.8716
Information: wavefunction orthogonal band 684 0.8693
Information: wavefunction orthogonal band 685 0.8751
Information: wavefunction orthogonal band 686 0.8758
Information: wavefunction orthogonal band 687 0.8821
Information: wavefunction orthogonal band 688 0.8793
Information: wavefunction orthogonal band 689 0.8772
Information: wavefunction orthogonal band 690 0.8769
Information: wavefunction orthogonal band 691 0.8740
Information: wavefunction orthogonal band 692 0.8866
Information: wavefunction orthogonal band 693 0.8824
Information: wavefunction orthogonal band 694 0.8876
Information: wavefunction orthogonal band 695 0.8820
Information: wavefunction orthogonal band 696 0.8814
Information: wavefunction orthogonal band 697 0.8916
Information: wavefunction orthogonal band 698 0.8921
Information: wavefunction orthogonal band 699 0.8892
Information: wavefunction orthogonal band 700 0.8851
Information: wavefunction orthogonal band 701 0.8979
Information: wavefunction orthogonal band 702 0.8935
Information: wavefunction orthogonal band 703 0.8880
Information: wavefunction orthogonal band 705 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107214804457E+04 -0.63664E+00 -0.12237E+00 3954 0.118E+00 0.317E-01
RMM: 2 -0.107215801127E+04 -0.99667E-02 -0.11761E-01 3920 0.316E-01 0.259E-01
RMM: 3 -0.107216002874E+04 -0.20175E-02 -0.26796E-02 4112 0.125E-01 0.213E-01
RMM: 4 -0.107216020538E+04 -0.17665E-03 -0.43212E-03 3548 0.490E-02 0.161E-01
RMM: 5 -0.107215988944E+04 0.31594E-03 -0.28384E-03 3069 0.358E-02 0.581E-02
RMM: 6 -0.107215993498E+04 -0.45534E-04 -0.72457E-04 3091 0.209E-02
113 T= 748. E= -.10760790E+04 F= -.10721599E+04 E0= -.10721372E+04 EK= 0.14995E+02 SP= -.19E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 689 0.8930
Information: wavefunction orthogonal band 718 0.8944
Information: wavefunction orthogonal band 742 0.8867
Information: wavefunction orthogonal band 743 0.8947
Information: wavefunction orthogonal band 659 0.8464
Information: wavefunction orthogonal band 660 0.8700
Information: wavefunction orthogonal band 661 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107252346388E+04 -0.36357E+00 -0.15981E+00 3889 0.131E+00 0.363E-01
RMM: 2 -0.107253475839E+04 -0.11295E-01 -0.14458E-01 4001 0.353E-01 0.283E-01
RMM: 3 -0.107253713835E+04 -0.23800E-02 -0.32496E-02 4200 0.137E-01 0.238E-01
RMM: 4 -0.107253712101E+04 0.17346E-04 -0.52201E-03 3611 0.536E-02 0.187E-01
RMM: 5 -0.107253686480E+04 0.25621E-03 -0.49762E-03 3136 0.437E-02 0.732E-02
RMM: 6 -0.107253692751E+04 -0.62708E-04 -0.99902E-04 3141 0.253E-02
114 T= 774. E= -.10760945E+04 F= -.10725369E+04 E0= -.10725139E+04 EK= 0.15497E+02 SP= -.19E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107243456243E+04 0.10230E+00 -0.16023E+00 3704 0.138E+00 0.304E-01
RMM: 2 -0.107244792137E+04 -0.13359E-01 -0.15988E-01 4103 0.393E-01 0.255E-01
RMM: 3 -0.107245047071E+04 -0.25493E-02 -0.31447E-02 4287 0.138E-01 0.235E-01
RMM: 4 -0.107245049418E+04 -0.23464E-04 -0.48990E-03 3780 0.524E-02 0.198E-01
RMM: 5 -0.107245039622E+04 0.97959E-04 -0.46934E-03 3175 0.449E-02 0.624E-02
RMM: 6 -0.107245050356E+04 -0.10734E-03 -0.11276E-03 3105 0.253E-02 0.676E-02
RMM: 7 -0.107245040262E+04 0.10093E-03 -0.15824E-04 2097 0.123E-02 0.514E-02
RMM: 8 -0.107245034000E+04 0.62626E-04 -0.10679E-03 2732 0.200E-02 0.190E-02
RMM: 9 -0.107245033618E+04 0.38171E-05 -0.11367E-04 1845 0.108E-02
115 T= 775. E= -.10760857E+04 F= -.10724503E+04 E0= -.10724270E+04 EK= 0.15525E+02 SP= -.19E+02 SK= 0.87E-02
Information: wavefunction orthogonal band 676 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107209507552E+04 0.35526E+00 -0.19436E+00 3797 0.147E+00 0.347E-01
RMM: 2 -0.107210947518E+04 -0.14400E-01 -0.18168E-01 4079 0.414E-01 0.318E-01
RMM: 3 -0.107211209868E+04 -0.26235E-02 -0.35949E-02 4241 0.148E-01 0.296E-01
RMM: 4 -0.107211215840E+04 -0.59722E-04 -0.60239E-03 3700 0.564E-02 0.245E-01
RMM: 5 -0.107211190685E+04 0.25155E-03 -0.62005E-03 3144 0.514E-02 0.716E-02
RMM: 6 -0.107211199557E+04 -0.88726E-04 -0.13037E-03 3241 0.279E-02 0.742E-02
RMM: 7 -0.107211183185E+04 0.16372E-03 -0.21057E-04 2165 0.129E-02 0.550E-02
RMM: 8 -0.107211177461E+04 0.57241E-04 -0.15024E-03 2818 0.230E-02 0.292E-02
RMM: 9 -0.107211174783E+04 0.26783E-04 -0.17086E-04 2006 0.121E-02
116 T= 763. E= -.10760490E+04 F= -.10721117E+04 E0= -.10720882E+04 EK= 0.15289E+02 SP= -.19E+02 SK= 0.29E-02
Information: wavefunction orthogonal band 678 0.8879
Information: wavefunction orthogonal band 688 0.8982
Information: wavefunction orthogonal band 743 0.8893
Information: wavefunction orthogonal band 745 0.8864
Information: wavefunction orthogonal band 659 0.8790
Information: wavefunction orthogonal band 660 0.8850
Information: wavefunction orthogonal band 661 0.8896
Information: wavefunction orthogonal band 662 0.8909
Information: wavefunction orthogonal band 663 0.8863
Information: wavefunction orthogonal band 665 0.8726
Information: wavefunction orthogonal band 666 0.8917
Information: wavefunction orthogonal band 667 0.8934
Information: wavefunction orthogonal band 668 0.8995
Information: wavefunction orthogonal band 670 0.8944
Information: wavefunction orthogonal band 671 0.8989
Information: wavefunction orthogonal band 672 0.8921
Information: wavefunction orthogonal band 674 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107202698503E+04 0.84790E-01 -0.22638E+00 3799 0.159E+00 0.424E-01
RMM: 2 -0.107204116397E+04 -0.14179E-01 -0.19976E-01 4032 0.439E-01 0.367E-01
RMM: 3 -0.107204332963E+04 -0.21657E-02 -0.39544E-02 4234 0.157E-01 0.287E-01
RMM: 4 -0.107204469842E+04 -0.13688E-02 -0.10354E-02 3569 0.721E-02 0.186E-01
RMM: 5 -0.107204337695E+04 0.13215E-02 -0.32765E-03 3347 0.417E-02 0.763E-02
RMM: 6 -0.107204332236E+04 0.54590E-04 -0.60729E-04 3042 0.205E-02
117 T= 761. E= -.10760472E+04 F= -.10720433E+04 E0= -.10720194E+04 EK= 0.15255E+02 SP= -.19E+02 SK= 0.36E-03
Information: wavefunction orthogonal band 671 0.8889
Information: wavefunction orthogonal band 672 0.8759
Information: wavefunction orthogonal band 673 0.8892
Information: wavefunction orthogonal band 678 0.8602
Information: wavefunction orthogonal band 679 0.8577
Information: wavefunction orthogonal band 685 0.8997
Information: wavefunction orthogonal band 694 0.8917
Information: wavefunction orthogonal band 695 0.8989
Information: wavefunction orthogonal band 696 0.8941
Information: wavefunction orthogonal band 702 0.8994
Information: wavefunction orthogonal band 731 0.8941
Information: wavefunction orthogonal band 732 0.8977
Information: wavefunction orthogonal band 736 0.8856
Information: wavefunction orthogonal band 737 0.8778
Information: wavefunction orthogonal band 738 0.8777
Information: wavefunction orthogonal band 739 0.8915
Information: wavefunction orthogonal band 740 0.8952
Information: wavefunction orthogonal band 741 0.8933
Information: wavefunction orthogonal band 744 0.8710
Information: wavefunction orthogonal band 748 0.8891
Information: wavefunction orthogonal band 749 0.8925
Information: wavefunction orthogonal band 679 0.8905
Information: wavefunction orthogonal band 680 0.8845
Information: wavefunction orthogonal band 681 0.8844
Information: wavefunction orthogonal band 682 0.8897
Information: wavefunction orthogonal band 683 0.8884
Information: wavefunction orthogonal band 684 0.8881
Information: wavefunction orthogonal band 685 0.8920
Information: wavefunction orthogonal band 688 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107233801433E+04 -0.29464E+00 -0.21087E+00 3831 0.149E+00 0.396E-01
RMM: 2 -0.107235461835E+04 -0.16604E-01 -0.20268E-01 4097 0.429E-01 0.390E-01
RMM: 3 -0.107235642672E+04 -0.18084E-02 -0.42913E-02 4274 0.159E-01 0.381E-01
RMM: 4 -0.107235607304E+04 0.35369E-03 -0.58544E-03 3627 0.559E-02 0.352E-01
RMM: 5 -0.107235543341E+04 0.63963E-03 -0.72147E-03 3137 0.536E-02 0.132E-01
RMM: 6 -0.107235617085E+04 -0.73744E-03 -0.51588E-03 3169 0.453E-02 0.119E-01
RMM: 7 -0.107235562303E+04 0.54782E-03 -0.62510E-04 2907 0.223E-02 0.821E-02
RMM: 8 -0.107235540465E+04 0.21838E-03 -0.18833E-03 2890 0.262E-02 0.310E-02
RMM: 9 -0.107235540892E+04 -0.42699E-05 -0.15575E-04 1999 0.132E-02
118 T= 776. E= -.10760685E+04 F= -.10723554E+04 E0= -.10723312E+04 EK= 0.15547E+02 SP= -.19E+02 SK= 0.40E-03
Information: wavefunction orthogonal band 742 0.8819
Information: wavefunction orthogonal band 743 0.8922
Information: wavefunction orthogonal band 745 0.8990
Information: wavefunction orthogonal band 659 0.8863
Information: wavefunction orthogonal band 660 0.8966
Information: wavefunction orthogonal band 661 0.8979
Information: wavefunction orthogonal band 663 0.8925
Information: wavefunction orthogonal band 664 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107272715317E+04 -0.37175E+00 -0.24134E+00 3710 0.156E+00 0.524E-01
RMM: 2 -0.107274523178E+04 -0.18079E-01 -0.23419E-01 4080 0.447E-01 0.473E-01
RMM: 3 -0.107274716709E+04 -0.19353E-02 -0.45824E-02 4340 0.164E-01 0.434E-01
RMM: 4 -0.107274568656E+04 0.14805E-02 -0.77966E-03 3512 0.656E-02 0.285E-01
RMM: 5 -0.107274610255E+04 -0.41599E-03 -0.83578E-03 3145 0.547E-02 0.104E-01
RMM: 6 -0.107274588414E+04 0.21841E-03 -0.16574E-03 3222 0.308E-02 0.832E-02
RMM: 7 -0.107274566002E+04 0.22412E-03 -0.42261E-04 2580 0.166E-02 0.345E-02
RMM: 8 -0.107274567885E+04 -0.18832E-04 -0.77758E-04 2423 0.171E-02
119 T= 792. E= -.10761036E+04 F= -.10727457E+04 E0= -.10727212E+04 EK= 0.15863E+02 SP= -.19E+02 SK= 0.46E-02
Information: wavefunction orthogonal band 690 0.8934
Information: wavefunction orthogonal band 725 0.8898
Information: wavefunction orthogonal band 726 0.8977
Information: wavefunction orthogonal band 659 0.8841
Information: wavefunction orthogonal band 661 0.8980
Information: wavefunction orthogonal band 672 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107270703340E+04 0.38627E-01 -0.19830E+00 3754 0.147E+00 0.373E-01
RMM: 2 -0.107272169132E+04 -0.14658E-01 -0.18521E-01 4113 0.399E-01 0.338E-01
RMM: 3 -0.107272401962E+04 -0.23283E-02 -0.34811E-02 4196 0.141E-01 0.299E-01
RMM: 4 -0.107272416634E+04 -0.14672E-03 -0.61316E-03 3631 0.574E-02 0.229E-01
RMM: 5 -0.107272378722E+04 0.37913E-03 -0.52805E-03 3148 0.465E-02 0.731E-02
RMM: 6 -0.107272391241E+04 -0.12519E-03 -0.12693E-03 3272 0.266E-02 0.737E-02
RMM: 7 -0.107272373763E+04 0.17478E-03 -0.19966E-04 2147 0.125E-02 0.510E-02
RMM: 8 -0.107272375452E+04 -0.16900E-04 -0.19581E-03 2721 0.236E-02 0.422E-02
RMM: 9 -0.107272367739E+04 0.77140E-04 -0.24651E-04 2057 0.130E-02
120 T= 786. E= -.10761138E+04 F= -.10727237E+04 E0= -.10726989E+04 EK= 0.15743E+02 SP= -.19E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 700 0.8949
Information: wavefunction orthogonal band 658 0.8991
Information: wavefunction orthogonal band 662 0.8891
Information: wavefunction orthogonal band 669 0.8956
Information: wavefunction orthogonal band 670 0.8814
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107212187758E+04 0.60188E+00 -0.20227E+00 3751 0.144E+00 0.418E-01
RMM: 2 -0.107213531552E+04 -0.13438E-01 -0.18022E-01 4070 0.401E-01 0.346E-01
RMM: 3 -0.107213766752E+04 -0.23520E-02 -0.35972E-02 4165 0.144E-01 0.255E-01
RMM: 4 -0.107213803465E+04 -0.36713E-03 -0.74138E-03 3402 0.640E-02 0.107E-01
RMM: 5 -0.107213785114E+04 0.18351E-03 -0.25900E-03 3453 0.368E-02 0.719E-02
RMM: 6 -0.107213768518E+04 0.16597E-03 -0.34487E-04 2544 0.169E-02 0.397E-02
RMM: 7 -0.107213769348E+04 -0.83026E-05 -0.45843E-04 2552 0.160E-02
121 T= 752. E= -.10760756E+04 F= -.10721377E+04 E0= -.10721127E+04 EK= 0.15065E+02 SP= -.19E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 708 0.8966
Information: wavefunction orthogonal band 737 0.8818
Information: wavefunction orthogonal band 739 0.8931
Information: wavefunction orthogonal band 740 0.8896
Information: wavefunction orthogonal band 745 0.8984
Information: wavefunction orthogonal band 749 0.8969
Information: wavefunction orthogonal band 662 0.8980
Information: wavefunction orthogonal band 664 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107147110733E+04 0.66658E+00 -0.20265E+00 3695 0.148E+00 0.375E-01
RMM: 2 -0.107148361108E+04 -0.12504E-01 -0.16644E-01 4090 0.405E-01 0.324E-01
RMM: 3 -0.107148606768E+04 -0.24566E-02 -0.35315E-02 4207 0.145E-01 0.266E-01
RMM: 4 -0.107148674766E+04 -0.67998E-03 -0.66231E-03 3554 0.624E-02 0.192E-01
RMM: 5 -0.107148583506E+04 0.91260E-03 -0.35864E-03 3150 0.429E-02 0.578E-02
RMM: 6 -0.107148578622E+04 0.48831E-04 -0.59144E-04 2987 0.214E-02
122 T= 714. E= -.10760344E+04 F= -.10714858E+04 E0= -.10714603E+04 EK= 0.14305E+02 SP= -.19E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 717 0.8964
Information: wavefunction orthogonal band 724 0.8967
Information: wavefunction orthogonal band 742 0.8884
Information: wavefunction orthogonal band 748 0.8926
Information: wavefunction orthogonal band 660 0.8819
Information: wavefunction orthogonal band 661 0.8919
Information: wavefunction orthogonal band 662 0.8867
Information: wavefunction orthogonal band 665 0.8911
Information: wavefunction orthogonal band 670 0.8897
Information: wavefunction orthogonal band 673 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107129995917E+04 0.18588E+00 -0.17462E+00 3809 0.142E+00 0.359E-01
RMM: 2 -0.107131259393E+04 -0.12635E-01 -0.16467E-01 4083 0.406E-01 0.313E-01
RMM: 3 -0.107131484691E+04 -0.22530E-02 -0.33306E-02 4276 0.146E-01 0.283E-01
RMM: 4 -0.107131454149E+04 0.30541E-03 -0.52692E-03 3653 0.561E-02 0.210E-01
RMM: 5 -0.107131447687E+04 0.64622E-04 -0.42153E-03 3158 0.443E-02 0.576E-02
RMM: 6 -0.107131452983E+04 -0.52957E-04 -0.92576E-04 3077 0.244E-02
123 T= 698. E= -.10760301E+04 F= -.10713145E+04 E0= -.10712888E+04 EK= 0.13988E+02 SP= -.19E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 699 0.8929
Information: wavefunction orthogonal band 742 0.8919
Information: wavefunction orthogonal band 743 0.8935
Information: wavefunction orthogonal band 659 0.8970
Information: wavefunction orthogonal band 667 0.8980
Information: wavefunction orthogonal band 671 0.8923
Information: wavefunction orthogonal band 673 0.8862
Information: wavefunction orthogonal band 675 0.8929
Information: wavefunction orthogonal band 677 0.8906
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107166293940E+04 -0.34846E+00 -0.15498E+00 3834 0.135E+00 0.356E-01
RMM: 2 -0.107167543342E+04 -0.12494E-01 -0.15060E-01 4116 0.374E-01 0.316E-01
RMM: 3 -0.107167712240E+04 -0.16890E-02 -0.31609E-02 4280 0.138E-01 0.292E-01
RMM: 4 -0.107167675546E+04 0.36695E-03 -0.45651E-03 3561 0.509E-02 0.215E-01
RMM: 5 -0.107167706308E+04 -0.30762E-03 -0.31169E-03 3135 0.393E-02 0.810E-02
RMM: 6 -0.107167689478E+04 0.16830E-03 -0.11116E-03 3216 0.255E-02 0.541E-02
RMM: 7 -0.107167679072E+04 0.10405E-03 -0.15955E-04 2161 0.126E-02 0.301E-02
RMM: 8 -0.107167677727E+04 0.13456E-04 -0.31531E-04 2357 0.135E-02
124 T= 708. E= -.10760579E+04 F= -.10716768E+04 E0= -.10716507E+04 EK= 0.14176E+02 SP= -.19E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 703 0.8988
Information: wavefunction orthogonal band 719 0.8999
Information: wavefunction orthogonal band 722 0.8913
Information: wavefunction orthogonal band 725 0.8972
Information: wavefunction orthogonal band 726 0.8823
Information: wavefunction orthogonal band 730 0.8885
Information: wavefunction orthogonal band 731 0.8962
Information: wavefunction orthogonal band 732 0.8897
Information: wavefunction orthogonal band 733 0.8921
Information: wavefunction orthogonal band 736 0.8894
Information: wavefunction orthogonal band 738 0.8894
Information: wavefunction orthogonal band 740 0.8831
Information: wavefunction orthogonal band 741 0.8919
Information: wavefunction orthogonal band 742 0.8974
Information: wavefunction orthogonal band 659 0.8997
Information: wavefunction orthogonal band 660 0.8898
Information: wavefunction orthogonal band 661 0.8853
Information: wavefunction orthogonal band 662 0.8944
Information: wavefunction orthogonal band 663 0.8905
Information: wavefunction orthogonal band 665 0.8993
Information: wavefunction orthogonal band 666 0.8817
Information: wavefunction orthogonal band 671 0.8973
Information: wavefunction orthogonal band 672 0.8974
Information: wavefunction orthogonal band 673 0.8906
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107216547671E+04 -0.48869E+00 -0.13816E+00 3876 0.127E+00 0.312E-01
RMM: 2 -0.107217687823E+04 -0.11402E-01 -0.13549E-01 4106 0.334E-01 0.287E-01
RMM: 3 -0.107217850974E+04 -0.16315E-02 -0.26892E-02 4226 0.123E-01 0.274E-01
RMM: 4 -0.107217804113E+04 0.46861E-03 -0.30629E-03 3488 0.429E-02 0.224E-01
RMM: 5 -0.107217796981E+04 0.71323E-04 -0.74157E-03 3045 0.482E-02 0.772E-02
RMM: 6 -0.107217814382E+04 -0.17402E-03 -0.20547E-03 3294 0.307E-02 0.921E-02
RMM: 7 -0.107217789262E+04 0.25120E-03 -0.17427E-04 2254 0.129E-02 0.654E-02
RMM: 8 -0.107217792214E+04 -0.29525E-04 -0.35708E-03 2767 0.300E-02 0.556E-02
RMM: 9 -0.107217777094E+04 0.15121E-03 -0.57880E-04 2188 0.161E-02 0.851E-03
RMM: 10 -0.107217778595E+04 -0.15016E-04 -0.17908E-04 1951 0.976E-03
125 T= 723. E= -.10760920E+04 F= -.10721778E+04 E0= -.10721513E+04 EK= 0.14491E+02 SP= -.18E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 706 0.8979
Information: wavefunction orthogonal band 722 0.8970
Information: wavefunction orthogonal band 723 0.8951
Information: wavefunction orthogonal band 742 0.8986
Information: wavefunction orthogonal band 659 0.8997
Information: wavefunction orthogonal band 674 0.8998
Information: wavefunction orthogonal band 675 0.8975
Information: wavefunction orthogonal band 676 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107233598955E+04 -0.15822E+00 -0.13689E+00 3842 0.126E+00 0.285E-01
RMM: 2 -0.107234786671E+04 -0.11877E-01 -0.14447E-01 4090 0.350E-01 0.262E-01
RMM: 3 -0.107234964913E+04 -0.17824E-02 -0.25526E-02 4235 0.123E-01 0.239E-01
RMM: 4 -0.107234979491E+04 -0.14578E-03 -0.43186E-03 3504 0.490E-02 0.186E-01
RMM: 5 -0.107234949324E+04 0.30167E-03 -0.65225E-03 3102 0.489E-02 0.894E-02
RMM: 6 -0.107234943255E+04 0.60688E-04 -0.90494E-04 3044 0.256E-02
126 T= 723. E= -.10761055E+04 F= -.10723494E+04 E0= -.10723225E+04 EK= 0.14486E+02 SP= -.18E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 738 0.8854
Information: wavefunction orthogonal band 743 0.8689
Information: wavefunction orthogonal band 744 0.8733
Information: wavefunction orthogonal band 745 0.8713
Information: wavefunction orthogonal band 747 0.8988
Information: wavefunction orthogonal band 664 0.8932
Information: wavefunction orthogonal band 683 0.8874
Information: wavefunction orthogonal band 684 0.8926
Information: wavefunction orthogonal band 687 0.8941
Information: wavefunction orthogonal band 699 0.8983
Information: wavefunction orthogonal band 700 0.8986
Information: wavefunction orthogonal band 701 0.8952
Information: wavefunction orthogonal band 702 0.8936
Information: wavefunction orthogonal band 707 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107208680423E+04 0.26269E+00 -0.17287E+00 3735 0.143E+00 0.346E-01
RMM: 2 -0.107209992771E+04 -0.13123E-01 -0.17112E-01 4131 0.404E-01 0.284E-01
RMM: 3 -0.107210267425E+04 -0.27465E-02 -0.37249E-02 4322 0.149E-01 0.264E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 4 -0.107210232199E+04 0.35226E-03 -0.47870E-03 3685 0.545E-02 0.211E-01
RMM: 5 -0.107210220447E+04 0.11752E-03 -0.41377E-03 3129 0.433E-02 0.812E-02
RMM: 6 -0.107210238612E+04 -0.18165E-03 -0.14634E-03 3234 0.283E-02 0.803E-02
RMM: 7 -0.107210219876E+04 0.18736E-03 -0.22949E-04 2381 0.141E-02 0.598E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 8 -0.107210210122E+04 0.97539E-04 -0.11573E-03 2739 0.217E-02 0.188E-02
RMM: 9 -0.107210210579E+04 -0.45724E-05 -0.15128E-04 2114 0.124E-02
127 T= 703. E= -.10760790E+04 F= -.10721021E+04 E0= -.10720748E+04 EK= 0.14094E+02 SP= -.18E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 702 0.8988
Information: wavefunction orthogonal band 719 0.8991
Information: wavefunction orthogonal band 749 0.8954
Information: wavefunction orthogonal band 659 0.8938
Information: wavefunction orthogonal band 660 0.8747
Information: wavefunction orthogonal band 661 0.8905
Information: wavefunction orthogonal band 665 0.8819
Information: wavefunction orthogonal band 670 0.8868
Information: wavefunction orthogonal band 671 0.8986
Information: wavefunction orthogonal band 672 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107187069372E+04 0.23141E+00 -0.23547E+00 3637 0.165E+00 0.412E-01
RMM: 2 -0.107188823158E+04 -0.17538E-01 -0.22125E-01 4117 0.476E-01 0.375E-01
RMM: 3 -0.107189091758E+04 -0.26860E-02 -0.43935E-02 4331 0.170E-01 0.361E-01
RMM: 4 -0.107189039937E+04 0.51820E-03 -0.65346E-03 3806 0.641E-02 0.306E-01
RMM: 5 -0.107189023930E+04 0.16007E-03 -0.13053E-02 3092 0.653E-02 0.103E-01
RMM: 6 -0.107189041976E+04 -0.18046E-03 -0.25832E-03 3344 0.374E-02 0.113E-01
RMM: 7 -0.107189003027E+04 0.38949E-03 -0.28991E-04 2550 0.159E-02 0.845E-02
RMM: 8 -0.107188995775E+04 0.72524E-04 -0.45575E-03 2789 0.351E-02 0.562E-02
RMM: 9 -0.107188981059E+04 0.14716E-03 -0.49223E-04 2300 0.176E-02 0.160E-02
RMM: 10 -0.107188981556E+04 -0.49697E-05 -0.22338E-04 1976 0.115E-02
128 T= 685. E= -.10760617E+04 F= -.10718898E+04 E0= -.10718622E+04 EK= 0.13732E+02 SP= -.18E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 688 0.8964
Information: wavefunction orthogonal band 703 0.8730
Information: wavefunction orthogonal band 665 0.8724
Information: wavefunction orthogonal band 666 0.8982
Information: wavefunction orthogonal band 669 0.8799
Information: wavefunction orthogonal band 671 0.8885
Information: wavefunction orthogonal band 672 0.8959
Information: wavefunction orthogonal band 680 0.8975
Information: wavefunction orthogonal band 681 0.8898
Information: wavefunction orthogonal band 683 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107201960524E+04 -0.12979E+00 -0.20114E+00 3734 0.153E+00 0.351E-01
RMM: 2 -0.107203287407E+04 -0.13269E-01 -0.18275E-01 4100 0.431E-01 0.315E-01
RMM: 3 -0.107203511194E+04 -0.22379E-02 -0.35435E-02 4215 0.152E-01 0.276E-01
RMM: 4 -0.107203555436E+04 -0.44242E-03 -0.73209E-03 3718 0.642E-02 0.215E-01
RMM: 5 -0.107203478836E+04 0.76600E-03 -0.29517E-03 3180 0.420E-02 0.664E-02
RMM: 6 -0.107203491335E+04 -0.12499E-03 -0.10481E-03 3266 0.244E-02 0.493E-02
RMM: 7 -0.107203484455E+04 0.68797E-04 -0.17773E-04 2071 0.126E-02
129 T= 684. E= -.10760687E+04 F= -.10720348E+04 E0= -.10720070E+04 EK= 0.13714E+02 SP= -.18E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 687 0.8848
Information: wavefunction orthogonal band 695 0.8870
Information: wavefunction orthogonal band 729 0.8926
Information: wavefunction orthogonal band 738 0.8993
Information: wavefunction orthogonal band 741 0.8866
Information: wavefunction orthogonal band 742 0.8942
Information: wavefunction orthogonal band 743 0.8828
Information: wavefunction orthogonal band 744 0.8756
Information: wavefunction orthogonal band 745 0.8941
Information: wavefunction orthogonal band 746 0.8844
Information: wavefunction orthogonal band 747 0.8717
Information: wavefunction orthogonal band 748 0.8873
Information: wavefunction orthogonal band 750 0.8986
Information: wavefunction orthogonal band 756 0.8983
Information: wavefunction orthogonal band 669 0.8914
Information: wavefunction orthogonal band 676 0.8930
Information: wavefunction orthogonal band 686 0.8843
Information: wavefunction orthogonal band 687 0.8923
Information: wavefunction orthogonal band 688 0.8859
Information: wavefunction orthogonal band 689 0.8845
Information: wavefunction orthogonal band 691 0.8876
Information: wavefunction orthogonal band 692 0.8948
Information: wavefunction orthogonal band 693 0.8870
Information: wavefunction orthogonal band 694 0.8832
Information: wavefunction orthogonal band 695 0.8966
Information: wavefunction orthogonal band 696 0.8901
Information: wavefunction orthogonal band 697 0.8930
Information: wavefunction orthogonal band 698 0.8827
Information: wavefunction orthogonal band 699 0.8784
Information: wavefunction orthogonal band 700 0.8911
Information: wavefunction orthogonal band 701 0.8828
Information: wavefunction orthogonal band 702 0.8822
Information: wavefunction orthogonal band 703 0.8877
Information: wavefunction orthogonal band 704 0.8896
Information: wavefunction orthogonal band 705 0.8905
Information: wavefunction orthogonal band 706 0.8818
Information: wavefunction orthogonal band 707 0.8846
Information: wavefunction orthogonal band 708 0.8953
Information: wavefunction orthogonal band 709 0.8875
Information: wavefunction orthogonal band 710 0.8909
Information: wavefunction orthogonal band 711 0.8867
Information: wavefunction orthogonal band 712 0.8986
Information: wavefunction orthogonal band 713 0.8899
Information: wavefunction orthogonal band 714 0.8948
Information: wavefunction orthogonal band 715 0.8918
Information: wavefunction orthogonal band 716 0.8897
Information: wavefunction orthogonal band 717 0.8926
Information: wavefunction orthogonal band 718 0.8837
Information: wavefunction orthogonal band 719 0.8911
Information: wavefunction orthogonal band 720 0.8915
Information: wavefunction orthogonal band 721 0.8940
Information: wavefunction orthogonal band 722 0.8921
Information: wavefunction orthogonal band 723 0.8959
Information: wavefunction orthogonal band 724 0.8926
Information: wavefunction orthogonal band 725 0.8976
Information: wavefunction orthogonal band 726 0.8970
Information: wavefunction orthogonal band 727 0.8960
Information: wavefunction orthogonal band 728 0.8929
Information: wavefunction orthogonal band 729 0.8937
Information: wavefunction orthogonal band 730 0.8974
Information: wavefunction orthogonal band 733 0.8997
Information: wavefunction orthogonal band 734 0.8944
Information: wavefunction orthogonal band 735 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107247730951E+04 -0.44240E+00 -0.23909E+00 3630 0.157E+00 0.529E-01
RMM: 2 -0.107248976851E+04 -0.12459E-01 -0.19449E-01 4122 0.437E-01 0.438E-01
RMM: 3 -0.107249070950E+04 -0.94099E-03 -0.38687E-02 4211 0.159E-01 0.264E-01
RMM: 4 -0.107249246874E+04 -0.17592E-02 -0.10856E-02 3750 0.768E-02 0.182E-01
RMM: 5 -0.107249078431E+04 0.16844E-02 -0.20880E-03 3240 0.379E-02 0.855E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 6 -0.107249084209E+04 -0.57777E-04 -0.84148E-04 3050 0.224E-02
130 T= 699. E= -.10760898E+04 F= -.10724908E+04 E0= -.10724627E+04 EK= 0.14000E+02 SP= -.18E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 694 0.8922
Information: wavefunction orthogonal band 716 0.8980
Information: wavefunction orthogonal band 717 0.8981
Information: wavefunction orthogonal band 728 0.8996
Information: wavefunction orthogonal band 732 0.8891
Information: wavefunction orthogonal band 736 0.8873
Information: wavefunction orthogonal band 659 0.8185
Information: wavefunction orthogonal band 660 0.8361
Information: wavefunction orthogonal band 661 0.8723
Information: wavefunction orthogonal band 662 0.8707
Information: wavefunction orthogonal band 663 0.8870
Information: wavefunction orthogonal band 664 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107288584091E+04 -0.39506E+00 -0.17832E+00 3670 0.140E+00 0.428E-01
RMM: 2 -0.107289756717E+04 -0.11726E-01 -0.15977E-01 4154 0.376E-01 0.366E-01
RMM: 3 -0.107289942507E+04 -0.18579E-02 -0.34776E-02 4241 0.141E-01 0.334E-01
RMM: 4 -0.107289813132E+04 0.12938E-02 -0.58178E-03 3486 0.579E-02 0.211E-01
RMM: 5 -0.107289821412E+04 -0.82798E-04 -0.47572E-03 3116 0.419E-02 0.727E-02
RMM: 6 -0.107289830229E+04 -0.88166E-04 -0.99463E-04 3177 0.248E-02
131 T= 709. E= -.10761380E+04 F= -.10728983E+04 E0= -.10728699E+04 EK= 0.14210E+02 SP= -.17E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 700 0.8954
Information: wavefunction orthogonal band 735 0.8981
Information: wavefunction orthogonal band 740 0.8913
Information: wavefunction orthogonal band 743 0.8946
Information: wavefunction orthogonal band 746 0.8935
Information: wavefunction orthogonal band 747 0.8978
Information: wavefunction orthogonal band 659 0.8679
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107263346622E+04 0.26475E+00 -0.15571E+00 3557 0.133E+00 0.356E-01
RMM: 2 -0.107264457905E+04 -0.11113E-01 -0.13501E-01 4180 0.364E-01 0.294E-01
RMM: 3 -0.107264682853E+04 -0.22495E-02 -0.30588E-02 4228 0.134E-01 0.274E-01
RMM: 4 -0.107264619672E+04 0.63181E-03 -0.38835E-03 3574 0.518E-02 0.196E-01
RMM: 5 -0.107264629731E+04 -0.10059E-03 -0.46698E-03 3058 0.436E-02 0.622E-02
RMM: 6 -0.107264632218E+04 -0.24875E-04 -0.10362E-03 3204 0.261E-02 0.638E-02
RMM: 7 -0.107264618419E+04 0.13800E-03 -0.82973E-05 1934 0.123E-02 0.450E-02
RMM: 8 -0.107264614749E+04 0.36700E-04 -0.95984E-04 2715 0.199E-02
132 T= 690. E= -.10761117E+04 F= -.10726461E+04 E0= -.10726174E+04 EK= 0.13833E+02 SP= -.17E+02 SK= 0.32E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107203652147E+04 0.60966E+00 -0.19419E+00 3514 0.146E+00 0.387E-01
RMM: 2 -0.107204777793E+04 -0.11256E-01 -0.15160E-01 4126 0.410E-01 0.317E-01
RMM: 3 -0.107205021490E+04 -0.24370E-02 -0.33350E-02 4290 0.148E-01 0.257E-01
RMM: 4 -0.107205042822E+04 -0.21332E-03 -0.60267E-03 3815 0.622E-02 0.188E-01
RMM: 5 -0.107204980084E+04 0.62739E-03 -0.22200E-03 3099 0.375E-02 0.472E-02
RMM: 6 -0.107204987164E+04 -0.70806E-04 -0.61898E-04 3187 0.211E-02
133 T= 657. E= -.10760509E+04 F= -.10720499E+04 E0= -.10720211E+04 EK= 0.13157E+02 SP= -.17E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 660 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107188342337E+04 0.16638E+00 -0.15566E+00 3709 0.135E+00 0.314E-01
RMM: 2 -0.107189392122E+04 -0.10498E-01 -0.13433E-01 4131 0.375E-01 0.265E-01
RMM: 3 -0.107189593109E+04 -0.20099E-02 -0.27774E-02 4242 0.136E-01 0.217E-01
RMM: 4 -0.107189651877E+04 -0.58768E-03 -0.54443E-03 3704 0.585E-02 0.164E-01
RMM: 5 -0.107189598334E+04 0.53543E-03 -0.22111E-03 3139 0.369E-02 0.544E-02
RMM: 6 -0.107189602919E+04 -0.45846E-04 -0.56438E-04 3152 0.205E-02
134 T= 644. E= -.10760458E+04 F= -.10718960E+04 E0= -.10718671E+04 EK= 0.12895E+02 SP= -.17E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 713 0.8739
Information: wavefunction orthogonal band 721 0.8734
Information: wavefunction orthogonal band 735 0.8858
Information: wavefunction orthogonal band 742 0.8908
Information: wavefunction orthogonal band 743 0.8850
Information: wavefunction orthogonal band 744 0.8910
Information: wavefunction orthogonal band 746 0.8852
Information: wavefunction orthogonal band 747 0.8936
Information: wavefunction orthogonal band 748 0.8941
Information: wavefunction orthogonal band 749 0.8968
Information: wavefunction orthogonal band 660 0.8794
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107226915512E+04 -0.37317E+00 -0.11280E+00 3791 0.116E+00 0.279E-01
RMM: 2 -0.107227842505E+04 -0.92699E-02 -0.10943E-01 4134 0.316E-01 0.242E-01
RMM: 3 -0.107227998134E+04 -0.15563E-02 -0.21571E-02 4136 0.114E-01 0.213E-01
RMM: 4 -0.107227992690E+04 0.54435E-04 -0.36097E-03 3610 0.461E-02 0.152E-01
RMM: 5 -0.107228003578E+04 -0.10888E-03 -0.19058E-03 3057 0.323E-02 0.510E-02
RMM: 6 -0.107228007521E+04 -0.39424E-04 -0.62374E-04 3159 0.198E-02
135 T= 657. E= -.10760757E+04 F= -.10722801E+04 E0= -.10722509E+04 EK= 0.13162E+02 SP= -.17E+02 SK= 0.97E-02
Information: wavefunction orthogonal band 719 0.8738
Information: wavefunction orthogonal band 726 0.8933
Information: wavefunction orthogonal band 727 0.8889
Information: wavefunction orthogonal band 729 0.8773
Information: wavefunction orthogonal band 733 0.8754
Information: wavefunction orthogonal band 734 0.8834
Information: wavefunction orthogonal band 735 0.8753
Information: wavefunction orthogonal band 737 0.8843
Information: wavefunction orthogonal band 738 0.8869
Information: wavefunction orthogonal band 740 0.8786
Information: wavefunction orthogonal band 741 0.8793
Information: wavefunction orthogonal band 753 0.8998
Information: wavefunction orthogonal band 754 0.8995
Information: wavefunction orthogonal band 755 0.8919
Information: wavefunction orthogonal band 756 0.8967
Information: wavefunction orthogonal band 759 0.8992
Information: wavefunction orthogonal band 659 0.8614
Information: wavefunction orthogonal band 660 0.8986
Information: wavefunction orthogonal band 663 0.8769
Information: wavefunction orthogonal band 664 0.8970
Information: wavefunction orthogonal band 666 0.8942
Information: wavefunction orthogonal band 667 0.8897
Information: wavefunction orthogonal band 668 0.8873
Information: wavefunction orthogonal band 669 0.8931
Information: wavefunction orthogonal band 670 0.8935
Information: wavefunction orthogonal band 671 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107278885578E+04 -0.50882E+00 -0.11668E+00 3705 0.117E+00 0.306E-01
RMM: 2 -0.107279834321E+04 -0.94874E-02 -0.11323E-01 4141 0.309E-01 0.260E-01
RMM: 3 -0.107279998898E+04 -0.16458E-02 -0.23031E-02 4166 0.112E-01 0.238E-01
RMM: 4 -0.107279958657E+04 0.40241E-03 -0.29197E-03 3496 0.433E-02 0.178E-01
RMM: 5 -0.107279969824E+04 -0.11167E-03 -0.46243E-03 3029 0.405E-02 0.679E-02
RMM: 6 -0.107279972150E+04 -0.23255E-04 -0.10167E-03 3169 0.249E-02 0.698E-02
RMM: 7 -0.107279956731E+04 0.15418E-03 -0.61145E-05 1999 0.118E-02 0.478E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 8 -0.107279954428E+04 0.23038E-04 -0.12329E-03 2690 0.205E-02 0.258E-02
RMM: 9 -0.107279952548E+04 0.18799E-04 -0.67792E-05 1976 0.121E-02
136 T= 678. E= -.10761019E+04 F= -.10727995E+04 E0= -.10727698E+04 EK= 0.13588E+02 SP= -.17E+02 SK= 0.60E-02
Information: wavefunction orthogonal band 691 0.8888
Information: wavefunction orthogonal band 705 0.8999
Information: wavefunction orthogonal band 745 0.8959
Information: wavefunction orthogonal band 666 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107307635064E+04 -0.27681E+00 -0.11757E+00 3725 0.114E+00 0.284E-01
RMM: 2 -0.107308571247E+04 -0.93618E-02 -0.11585E-01 4124 0.312E-01 0.242E-01
RMM: 3 -0.107308701812E+04 -0.13056E-02 -0.20991E-02 4061 0.110E-01 0.192E-01
RMM: 4 -0.107308737046E+04 -0.35234E-03 -0.44142E-03 3554 0.488E-02 0.145E-01
RMM: 5 -0.107308686098E+04 0.50948E-03 -0.14779E-03 3055 0.299E-02 0.448E-02
RMM: 6 -0.107308692636E+04 -0.65382E-04 -0.39106E-04 2779 0.172E-02
137 T= 689. E= -.10761181E+04 F= -.10730869E+04 E0= -.10730571E+04 EK= 0.13803E+02 SP= -.17E+02 SK= 0.44E-02
Information: wavefunction orthogonal band 742 0.8864
Information: wavefunction orthogonal band 744 0.8972
Information: wavefunction orthogonal band 709 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107297857078E+04 0.10829E+00 -0.13799E+00 3569 0.125E+00 0.301E-01
RMM: 2 -0.107298954242E+04 -0.10972E-01 -0.13141E-01 4194 0.352E-01 0.234E-01
RMM: 3 -0.107299179745E+04 -0.22550E-02 -0.26673E-02 4231 0.128E-01 0.196E-01
RMM: 4 -0.107299186816E+04 -0.70716E-04 -0.44299E-03 3713 0.525E-02 0.152E-01
RMM: 5 -0.107299172159E+04 0.14657E-03 -0.22550E-03 3103 0.355E-02 0.445E-02
RMM: 6 -0.107299180397E+04 -0.82381E-04 -0.59137E-04 3160 0.206E-02
138 T= 682. E= -.10761024E+04 F= -.10729918E+04 E0= -.10729619E+04 EK= 0.13673E+02 SP= -.17E+02 SK= 0.31E-02
Information: wavefunction orthogonal band 676 0.8871
Information: wavefunction orthogonal band 694 0.8913
Information: wavefunction orthogonal band 745 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107282443060E+04 0.16729E+00 -0.19147E+00 3565 0.143E+00 0.399E-01
RMM: 2 -0.107283612879E+04 -0.11698E-01 -0.16026E-01 4172 0.403E-01 0.320E-01
RMM: 3 -0.107283827921E+04 -0.21504E-02 -0.32094E-02 4246 0.147E-01 0.247E-01
RMM: 4 -0.107283850657E+04 -0.22736E-03 -0.73240E-03 3813 0.659E-02 0.172E-01
RMM: 5 -0.107283798065E+04 0.52592E-03 -0.15781E-03 3125 0.345E-02 0.569E-02
RMM: 6 -0.107283808407E+04 -0.10342E-03 -0.51823E-04 3022 0.194E-02 0.400E-02
RMM: 7 -0.107283800354E+04 0.80526E-04 -0.82252E-05 2019 0.120E-02
139 T= 674. E= -.10760752E+04 F= -.10728380E+04 E0= -.10728081E+04 EK= 0.13506E+02 SP= -.17E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 677 0.8903
Information: wavefunction orthogonal band 680 0.8914
Information: wavefunction orthogonal band 681 0.8620
Information: wavefunction orthogonal band 691 0.8947
Information: wavefunction orthogonal band 699 0.8976
Information: wavefunction orthogonal band 700 0.8982
Information: wavefunction orthogonal band 702 0.8972
Information: wavefunction orthogonal band 736 0.8869
Information: wavefunction orthogonal band 741 0.8902
Information: wavefunction orthogonal band 744 0.8834
Information: wavefunction orthogonal band 663 0.8925
Information: wavefunction orthogonal band 664 0.8929
Information: wavefunction orthogonal band 665 0.8996
Information: wavefunction orthogonal band 666 0.8985
Information: wavefunction orthogonal band 668 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107303302870E+04 -0.19494E+00 -0.18069E+00 3627 0.139E+00 0.385E-01
RMM: 2 -0.107304463688E+04 -0.11608E-01 -0.15165E-01 4147 0.384E-01 0.319E-01
RMM: 3 -0.107304646754E+04 -0.18307E-02 -0.31704E-02 4161 0.141E-01 0.228E-01
RMM: 4 -0.107304717754E+04 -0.71001E-03 -0.77503E-03 3730 0.666E-02 0.154E-01
RMM: 5 -0.107304635758E+04 0.81996E-03 -0.16299E-03 3252 0.340E-02 0.586E-02
RMM: 6 -0.107304635049E+04 0.70899E-05 -0.44043E-04 2818 0.184E-02
140 T= 682. E= -.10760947E+04 F= -.10730464E+04 E0= -.10730164E+04 EK= 0.13669E+02 SP= -.17E+02 SK= 0.70E-03
Information: wavefunction orthogonal band 686 0.8968
Information: wavefunction orthogonal band 708 0.8928
Information: wavefunction orthogonal band 714 0.8916
Information: wavefunction orthogonal band 717 0.8931
Information: wavefunction orthogonal band 720 0.8959
Information: wavefunction orthogonal band 730 0.8980
Information: wavefunction orthogonal band 737 0.8992
Information: wavefunction orthogonal band 738 0.8950
Information: wavefunction orthogonal band 739 0.8892
Information: wavefunction orthogonal band 740 0.8696
Information: wavefunction orthogonal band 742 0.8656
Information: wavefunction orthogonal band 743 0.8814
Information: wavefunction orthogonal band 744 0.8821
Information: wavefunction orthogonal band 745 0.8671
Information: wavefunction orthogonal band 746 0.8882
Information: wavefunction orthogonal band 747 0.8720
Information: wavefunction orthogonal band 749 0.8800
Information: wavefunction orthogonal band 659 0.8607
Information: wavefunction orthogonal band 660 0.8517
Information: wavefunction orthogonal band 661 0.8643
Information: wavefunction orthogonal band 662 0.8851
Information: wavefunction orthogonal band 663 0.8784
Information: wavefunction orthogonal band 664 0.8880
Information: wavefunction orthogonal band 665 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107343480992E+04 -0.38845E+00 -0.17855E+00 3556 0.135E+00 0.429E-01
RMM: 2 -0.107344438148E+04 -0.95716E-02 -0.14157E-01 4155 0.369E-01 0.353E-01
RMM: 3 -0.107344629164E+04 -0.19102E-02 -0.33089E-02 4239 0.140E-01 0.315E-01
RMM: 4 -0.107344480010E+04 0.14915E-02 -0.79607E-03 3380 0.668E-02 0.140E-01
RMM: 5 -0.107344490756E+04 -0.10746E-03 -0.20389E-03 3391 0.341E-02 0.764E-02
RMM: 6 -0.107344493517E+04 -0.27607E-04 -0.37094E-04 2705 0.179E-02
141 T= 700. E= -.10761138E+04 F= -.10734449E+04 E0= -.10734147E+04 EK= 0.14032E+02 SP= -.17E+02 SK= 0.38E-03
Information: wavefunction orthogonal band 725 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107373885568E+04 -0.29395E+00 -0.19037E+00 3607 0.135E+00 0.493E-01
RMM: 2 -0.107374976241E+04 -0.10907E-01 -0.15708E-01 4195 0.366E-01 0.403E-01
RMM: 3 -0.107375148655E+04 -0.17241E-02 -0.36214E-02 4253 0.143E-01 0.358E-01
RMM: 4 -0.107374946437E+04 0.20222E-02 -0.10295E-02 3308 0.719E-02 0.147E-01
RMM: 5 -0.107374985568E+04 -0.39131E-03 -0.33558E-03 3496 0.399E-02 0.991E-02
RMM: 6 -0.107374961608E+04 0.23960E-03 -0.43223E-04 2669 0.189E-02 0.733E-02
RMM: 7 -0.107374960133E+04 0.14751E-04 -0.74688E-04 2805 0.200E-02
142 T= 714. E= -.10761335E+04 F= -.10737496E+04 E0= -.10737191E+04 EK= 0.14301E+02 SP= -.17E+02 SK= 0.48E-03
Information: wavefunction orthogonal band 710 0.8979
Information: wavefunction orthogonal band 728 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107368881086E+04 0.60805E-01 -0.14602E+00 3579 0.124E+00 0.353E-01
RMM: 2 -0.107369899950E+04 -0.10189E-01 -0.12697E-01 4167 0.335E-01 0.287E-01
RMM: 3 -0.107370088681E+04 -0.18873E-02 -0.27050E-02 4210 0.126E-01 0.244E-01
RMM: 4 -0.107370037352E+04 0.51329E-03 -0.48463E-03 3529 0.544E-02 0.136E-01
RMM: 5 -0.107370042594E+04 -0.52420E-04 -0.18408E-03 3203 0.318E-02 0.534E-02
RMM: 6 -0.107370043009E+04 -0.41457E-05 -0.38194E-04 2653 0.177E-02
143 T= 710. E= -.10761299E+04 F= -.10737004E+04 E0= -.10736700E+04 EK= 0.14234E+02 SP= -.17E+02 SK= 0.75E-03
Information: wavefunction orthogonal band 698 0.8983
Information: wavefunction orthogonal band 714 0.8851
Information: wavefunction orthogonal band 741 0.8900
Information: wavefunction orthogonal band 659 0.8971
Information: wavefunction orthogonal band 660 0.8944
Information: wavefunction orthogonal band 661 0.8972
Information: wavefunction orthogonal band 662 0.8885
Information: wavefunction orthogonal band 663 0.8973
Information: wavefunction orthogonal band 664 0.8970
Information: wavefunction orthogonal band 665 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107334631817E+04 0.35411E+00 -0.16803E+00 3510 0.133E+00 0.374E-01
RMM: 2 -0.107335782136E+04 -0.11503E-01 -0.14314E-01 4183 0.366E-01 0.311E-01
RMM: 3 -0.107336020461E+04 -0.23833E-02 -0.31528E-02 4276 0.137E-01 0.282E-01
RMM: 4 -0.107335954868E+04 0.65593E-03 -0.46141E-03 3617 0.546E-02 0.180E-01
RMM: 5 -0.107335954654E+04 0.21431E-05 -0.22789E-03 3125 0.360E-02 0.544E-02
RMM: 6 -0.107335957955E+04 -0.33008E-04 -0.69724E-04 3186 0.218E-02
144 T= 694. E= -.10760919E+04 F= -.10733596E+04 E0= -.10733293E+04 EK= 0.13907E+02 SP= -.17E+02 SK= 0.72E-03
Information: wavefunction orthogonal band 701 0.8977
Information: wavefunction orthogonal band 737 0.8919
Information: wavefunction orthogonal band 742 0.8531
Information: wavefunction orthogonal band 743 0.8788
Information: wavefunction orthogonal band 744 0.8811
Information: wavefunction orthogonal band 745 0.8962
Information: wavefunction orthogonal band 746 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107320403203E+04 0.15551E+00 -0.17273E+00 3596 0.136E+00 0.366E-01
RMM: 2 -0.107321676093E+04 -0.12729E-01 -0.15332E-01 4187 0.370E-01 0.306E-01
RMM: 3 -0.107321933366E+04 -0.25727E-02 -0.33402E-02 4283 0.139E-01 0.280E-01
RMM: 4 -0.107321868930E+04 0.64436E-03 -0.46242E-03 3604 0.549E-02 0.187E-01
RMM: 5 -0.107321874397E+04 -0.54677E-04 -0.37749E-03 3103 0.409E-02 0.541E-02
RMM: 6 -0.107321875933E+04 -0.15353E-04 -0.62331E-04 3018 0.226E-02
145 T= 687. E= -.10760798E+04 F= -.10732188E+04 E0= -.10731891E+04 EK= 0.13758E+02 SP= -.17E+02 SK= 0.38E-03
Information: wavefunction orthogonal band 710 0.8886
Information: wavefunction orthogonal band 720 0.8955
Information: wavefunction orthogonal band 721 0.8939
Information: wavefunction orthogonal band 723 0.8932
Information: wavefunction orthogonal band 724 0.8941
Information: wavefunction orthogonal band 727 0.8788
Information: wavefunction orthogonal band 732 0.8865
Information: wavefunction orthogonal band 735 0.8937
Information: wavefunction orthogonal band 736 0.8972
Information: wavefunction orthogonal band 740 0.8901
Information: wavefunction orthogonal band 744 0.8993
Information: wavefunction orthogonal band 664 0.8816
Information: wavefunction orthogonal band 665 0.8939
Information: wavefunction orthogonal band 666 0.8794
Information: wavefunction orthogonal band 667 0.8877
Information: wavefunction orthogonal band 668 0.8726
Information: wavefunction orthogonal band 669 0.8788
Information: wavefunction orthogonal band 670 0.8691
Information: wavefunction orthogonal band 671 0.8709
Information: wavefunction orthogonal band 672 0.8786
Information: wavefunction orthogonal band 673 0.8854
Information: wavefunction orthogonal band 674 0.8853
Information: wavefunction orthogonal band 675 0.8839
Information: wavefunction orthogonal band 676 0.8853
Information: wavefunction orthogonal band 677 0.8838
Information: wavefunction orthogonal band 678 0.8826
Information: wavefunction orthogonal band 679 0.8946
Information: wavefunction orthogonal band 680 0.8854
Information: wavefunction orthogonal band 681 0.8873
Information: wavefunction orthogonal band 682 0.8936
Information: wavefunction orthogonal band 683 0.8929
Information: wavefunction orthogonal band 684 0.8955
Information: wavefunction orthogonal band 685 0.8994
Information: wavefunction orthogonal band 687 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107343277147E+04 -0.21403E+00 -0.12310E+00 3667 0.118E+00 0.263E-01
RMM: 2 -0.107344280815E+04 -0.10037E-01 -0.11389E-01 4194 0.321E-01 0.223E-01
RMM: 3 -0.107344477977E+04 -0.19716E-02 -0.24728E-02 4221 0.119E-01 0.204E-01
RMM: 4 -0.107344461854E+04 0.16122E-03 -0.33047E-03 3578 0.457E-02 0.146E-01
RMM: 5 -0.107344472416E+04 -0.10562E-03 -0.26761E-03 3124 0.369E-02 0.475E-02
RMM: 6 -0.107344471259E+04 0.11564E-04 -0.48779E-04 3061 0.208E-02
146 T= 696. E= -.10761017E+04 F= -.10734447E+04 E0= -.10734148E+04 EK= 0.13950E+02 SP= -.17E+02 SK= 0.16E-03
Information: wavefunction orthogonal band 719 0.8992
Information: wavefunction orthogonal band 729 0.8792
Information: wavefunction orthogonal band 739 0.8983
Information: wavefunction orthogonal band 744 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107373243163E+04 -0.28771E+00 -0.12494E+00 3627 0.119E+00 0.317E-01
RMM: 2 -0.107374237849E+04 -0.99469E-02 -0.11665E-01 4180 0.323E-01 0.263E-01
RMM: 3 -0.107374422492E+04 -0.18464E-02 -0.23824E-02 4228 0.119E-01 0.222E-01
RMM: 4 -0.107374407113E+04 0.15379E-03 -0.38017E-03 3583 0.491E-02 0.149E-01
RMM: 5 -0.107374397523E+04 0.95902E-04 -0.20587E-03 3119 0.342E-02 0.431E-02
RMM: 6 -0.107374401044E+04 -0.35212E-04 -0.34129E-04 2911 0.188E-02
147 T= 710. E= -.10761184E+04 F= -.10737440E+04 E0= -.10737138E+04 EK= 0.14224E+02 SP= -.17E+02 SK= 0.16E-03
Information: wavefunction orthogonal band 698 0.8973
Information: wavefunction orthogonal band 742 0.8933
Information: wavefunction orthogonal band 743 0.8701
Information: wavefunction orthogonal band 744 0.8730
Information: wavefunction orthogonal band 745 0.8941
Information: wavefunction orthogonal band 749 0.8973
Information: wavefunction orthogonal band 750 0.8995
Information: wavefunction orthogonal band 659 0.8534
Information: wavefunction orthogonal band 660 0.8690
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107387156955E+04 -0.12759E+00 -0.13521E+00 3579 0.119E+00 0.318E-01
RMM: 2 -0.107388222581E+04 -0.10656E-01 -0.12651E-01 4205 0.327E-01 0.261E-01
RMM: 3 -0.107388409936E+04 -0.18736E-02 -0.25330E-02 4239 0.122E-01 0.217E-01
RMM: 4 -0.107388403784E+04 0.61515E-04 -0.44318E-03 3608 0.507E-02 0.153E-01
RMM: 5 -0.107388384804E+04 0.18980E-03 -0.25078E-03 3061 0.361E-02 0.478E-02
RMM: 6 -0.107388386010E+04 -0.12054E-04 -0.37067E-04 2891 0.197E-02
148 T= 716. E= -.10761238E+04 F= -.10738839E+04 E0= -.10738538E+04 EK= 0.14346E+02 SP= -.17E+02 SK= 0.34E-03
Information: wavefunction orthogonal band 699 0.8909
Information: wavefunction orthogonal band 734 0.8956
Information: wavefunction orthogonal band 735 0.8922
Information: wavefunction orthogonal band 744 0.8769
Information: wavefunction orthogonal band 748 0.8937
Information: wavefunction orthogonal band 658 0.8928
Information: wavefunction orthogonal band 672 0.8958
Information: wavefunction orthogonal band 673 0.8993
Information: wavefunction orthogonal band 683 0.8929
Information: wavefunction orthogonal band 685 0.8964
Information: wavefunction orthogonal band 689 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107378411656E+04 0.99731E-01 -0.13362E+00 3610 0.118E+00 0.300E-01
RMM: 2 -0.107379565047E+04 -0.11534E-01 -0.12801E-01 4200 0.322E-01 0.259E-01
RMM: 3 -0.107379732396E+04 -0.16735E-02 -0.25965E-02 4252 0.120E-01 0.242E-01
RMM: 4 -0.107379689010E+04 0.43386E-03 -0.35080E-03 3565 0.469E-02 0.168E-01
RMM: 5 -0.107379694058E+04 -0.50481E-04 -0.29544E-03 3023 0.375E-02 0.449E-02
RMM: 6 -0.107379701320E+04 -0.72616E-04 -0.64980E-04 3135 0.218E-02
149 T= 710. E= -.10761301E+04 F= -.10737970E+04 E0= -.10737672E+04 EK= 0.14234E+02 SP= -.17E+02 SK= 0.61E-03
Information: wavefunction orthogonal band 683 0.8960
Information: wavefunction orthogonal band 698 0.8880
Information: wavefunction orthogonal band 708 0.8871
Information: wavefunction orthogonal band 729 0.8952
Information: wavefunction orthogonal band 737 0.8975
Information: wavefunction orthogonal band 738 0.8962
Information: wavefunction orthogonal band 740 0.8848
Information: wavefunction orthogonal band 741 0.8918
Information: wavefunction orthogonal band 661 0.8985
Information: wavefunction orthogonal band 664 0.8726
Information: wavefunction orthogonal band 665 0.8919
Information: wavefunction orthogonal band 670 0.8791
Information: wavefunction orthogonal band 672 0.8887
Information: wavefunction orthogonal band 675 0.8887
Information: wavefunction orthogonal band 683 0.8962
Information: wavefunction orthogonal band 685 0.8966
Information: wavefunction orthogonal band 687 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107346737756E+04 0.32956E+00 -0.14120E+00 3573 0.121E+00 0.317E-01
RMM: 2 -0.107347829147E+04 -0.10914E-01 -0.12998E-01 4187 0.334E-01 0.272E-01
RMM: 3 -0.107348012719E+04 -0.18357E-02 -0.27307E-02 4206 0.123E-01 0.252E-01
RMM: 4 -0.107347966302E+04 0.46417E-03 -0.39278E-03 3574 0.489E-02 0.164E-01
RMM: 5 -0.107347965880E+04 0.42234E-05 -0.19923E-03 3012 0.329E-02 0.446E-02
RMM: 6 -0.107347969576E+04 -0.36965E-04 -0.51535E-04 3008 0.197E-02
150 T= 694. E= -.10761101E+04 F= -.10734797E+04 E0= -.10734500E+04 EK= 0.13914E+02 SP= -.17E+02 SK= 0.59E-03
Information: wavefunction orthogonal band 683 0.8947
Information: wavefunction orthogonal band 688 0.8970
Information: wavefunction orthogonal band 699 0.8905
Information: wavefunction orthogonal band 701 0.8956
Information: wavefunction orthogonal band 702 0.8870
Information: wavefunction orthogonal band 742 0.8488
Information: wavefunction orthogonal band 743 0.8927
Information: wavefunction orthogonal band 659 0.8953
Information: wavefunction orthogonal band 660 0.8727
Information: wavefunction orthogonal band 661 0.8842
Information: wavefunction orthogonal band 664 0.8729
Information: wavefunction orthogonal band 670 0.8931
Information: wavefunction orthogonal band 672 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107323075559E+04 0.24890E+00 -0.18278E+00 3549 0.135E+00 0.427E-01
RMM: 2 -0.107324198780E+04 -0.11232E-01 -0.15237E-01 4168 0.373E-01 0.355E-01
RMM: 3 -0.107324381040E+04 -0.18226E-02 -0.32143E-02 4208 0.138E-01 0.254E-01
RMM: 4 -0.107324405678E+04 -0.24638E-03 -0.76868E-03 3615 0.665E-02 0.152E-01
RMM: 5 -0.107324330713E+04 0.74965E-03 -0.14552E-03 3230 0.330E-02 0.657E-02
RMM: 6 -0.107324336344E+04 -0.56315E-04 -0.38724E-04 2788 0.188E-02
151 T= 683. E= -.10760954E+04 F= -.10732434E+04 E0= -.10732142E+04 EK= 0.13675E+02 SP= -.17E+02 SK= 0.25E-03
Information: wavefunction orthogonal band 690 0.8841
Information: wavefunction orthogonal band 713 0.8990
Information: wavefunction orthogonal band 724 0.8997
Information: wavefunction orthogonal band 725 0.8897
Information: wavefunction orthogonal band 734 0.8825
Information: wavefunction orthogonal band 744 0.8936
Information: wavefunction orthogonal band 746 0.8825
Information: wavefunction orthogonal band 749 0.8937
Information: wavefunction orthogonal band 750 0.8979
Information: wavefunction orthogonal band 660 0.8804
Information: wavefunction orthogonal band 665 0.8915
Information: wavefunction orthogonal band 668 0.8903
Information: wavefunction orthogonal band 694 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107329967429E+04 -0.56367E-01 -0.15595E+00 3595 0.129E+00 0.364E-01
RMM: 2 -0.107330999041E+04 -0.10316E-01 -0.13408E-01 4173 0.357E-01 0.307E-01
RMM: 3 -0.107331192089E+04 -0.19305E-02 -0.30156E-02 4228 0.134E-01 0.268E-01
RMM: 4 -0.107331113816E+04 0.78273E-03 -0.56753E-03 3500 0.596E-02 0.141E-01
RMM: 5 -0.107331119879E+04 -0.60638E-04 -0.20474E-03 3234 0.345E-02 0.617E-02
RMM: 6 -0.107331122037E+04 -0.21578E-04 -0.33739E-04 2680 0.187E-02
152 T= 685. E= -.10761113E+04 F= -.10733112E+04 E0= -.10732819E+04 EK= 0.13719E+02 SP= -.17E+02 SK= 0.18E-04
Information: wavefunction orthogonal band 714 0.8989
Information: wavefunction orthogonal band 718 0.8977
Information: wavefunction orthogonal band 725 0.8891
Information: wavefunction orthogonal band 732 0.8769
Information: wavefunction orthogonal band 749 0.8985
Information: wavefunction orthogonal band 673 0.8871
Information: wavefunction orthogonal band 676 0.8882
Information: wavefunction orthogonal band 678 0.8966
Information: wavefunction orthogonal band 679 0.8959
Information: wavefunction orthogonal band 680 0.8867
Information: wavefunction orthogonal band 683 0.8941
Information: wavefunction orthogonal band 687 0.8980
Information: wavefunction orthogonal band 690 0.8992
Information: wavefunction orthogonal band 693 0.8970
Information: wavefunction orthogonal band 694 0.8954
Information: wavefunction orthogonal band 695 0.8979
Information: wavefunction orthogonal band 696 0.8933
Information: wavefunction orthogonal band 697 0.8993
Information: wavefunction orthogonal band 699 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107350147716E+04 -0.19028E+00 -0.17224E+00 3582 0.132E+00 0.453E-01
RMM: 2 -0.107351144498E+04 -0.99678E-02 -0.14228E-01 4165 0.361E-01 0.357E-01
RMM: 3 -0.107351346341E+04 -0.20184E-02 -0.32426E-02 4225 0.138E-01 0.256E-01
RMM: 4 -0.107351306930E+04 0.39411E-03 -0.74797E-03 3638 0.640E-02 0.156E-01
RMM: 5 -0.107351248941E+04 0.57989E-03 -0.96271E-04 3130 0.292E-02 0.696E-02
RMM: 6 -0.107351262084E+04 -0.13143E-03 -0.48219E-04 2901 0.191E-02 0.459E-02
RMM: 7 -0.107351247608E+04 0.14476E-03 -0.39431E-05 2118 0.128E-02 0.144E-02
RMM: 8 -0.107351246071E+04 0.15370E-04 0.79565E-05 1887 0.106E-02
153 T= 694. E= -.10761229E+04 F= -.10735125E+04 E0= -.10734832E+04 EK= 0.13910E+02 SP= -.17E+02 SK= 0.14E-04
Information: wavefunction orthogonal band 738 0.8934
Information: wavefunction orthogonal band 739 0.8934
Information: wavefunction orthogonal band 741 0.8893
Information: wavefunction orthogonal band 742 0.8676
Information: wavefunction orthogonal band 677 0.8993
Information: wavefunction orthogonal band 698 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107363234352E+04 -0.11987E+00 -0.16130E+00 3561 0.130E+00 0.410E-01
RMM: 2 -0.107364268184E+04 -0.10338E-01 -0.13842E-01 4166 0.362E-01 0.325E-01
RMM: 3 -0.107364427133E+04 -0.15895E-02 -0.30877E-02 4223 0.135E-01 0.202E-01
RMM: 4 -0.107364535385E+04 -0.10825E-02 -0.69930E-03 3736 0.616E-02 0.155E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 5 -0.107364424183E+04 0.11120E-02 -0.12751E-03 3112 0.307E-02 0.616E-02
RMM: 6 -0.107364428670E+04 -0.44874E-04 -0.49031E-04 2769 0.183E-02
154 T= 700. E= -.10761399E+04 F= -.10736443E+04 E0= -.10736152E+04 EK= 0.14030E+02 SP= -.17E+02 SK= 0.52E-04
Information: wavefunction orthogonal band 704 0.8883
Information: wavefunction orthogonal band 726 0.8940
Information: wavefunction orthogonal band 729 0.8934
Information: wavefunction orthogonal band 743 0.8939
Information: wavefunction orthogonal band 744 0.8748
Information: wavefunction orthogonal band 749 0.8971
Information: wavefunction orthogonal band 659 0.8852
Information: wavefunction orthogonal band 660 0.8854
Information: wavefunction orthogonal band 661 0.8965
Information: wavefunction orthogonal band 662 0.8873
Information: wavefunction orthogonal band 663 0.8861
Information: wavefunction orthogonal band 664 0.8755
Information: wavefunction orthogonal band 666 0.8878
Information: wavefunction orthogonal band 667 0.8741
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107349196009E+04 0.15228E+00 -0.14933E+00 3537 0.128E+00 0.333E-01
RMM: 2 -0.107350275431E+04 -0.10794E-01 -0.12968E-01 4170 0.361E-01 0.272E-01
RMM: 3 -0.107350527352E+04 -0.25192E-02 -0.31306E-02 4310 0.136E-01 0.249E-01
RMM: 4 -0.107350478647E+04 0.48705E-03 -0.43456E-03 3662 0.530E-02 0.164E-01
RMM: 5 -0.107350474454E+04 0.41931E-04 -0.19880E-03 3081 0.346E-02 0.373E-02
RMM: 6 -0.107350480845E+04 -0.63915E-04 -0.54995E-04 3050 0.199E-02
155 T= 694. E= -.10761263E+04 F= -.10735048E+04 E0= -.10734759E+04 EK= 0.13910E+02 SP= -.17E+02 SK= 0.11E-03
Information: wavefunction orthogonal band 709 0.8981
Information: wavefunction orthogonal band 732 0.8913
Information: wavefunction orthogonal band 736 0.8971
Information: wavefunction orthogonal band 747 0.8830
Information: wavefunction orthogonal band 748 0.8948
Information: wavefunction orthogonal band 678 0.8996
Information: wavefunction orthogonal band 680 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107328165283E+04 0.22309E+00 -0.18024E+00 3497 0.139E+00 0.387E-01
RMM: 2 -0.107329255566E+04 -0.10903E-01 -0.14102E-01 4156 0.380E-01 0.316E-01
RMM: 3 -0.107329511746E+04 -0.25618E-02 -0.33601E-02 4291 0.141E-01 0.285E-01
RMM: 4 -0.107329433719E+04 0.78027E-03 -0.50608E-03 3626 0.570E-02 0.181E-01
RMM: 5 -0.107329425755E+04 0.79646E-04 -0.22489E-03 3118 0.361E-02 0.472E-02
RMM: 6 -0.107329433275E+04 -0.75204E-04 -0.54660E-04 3076 0.205E-02
156 T= 686. E= -.10760944E+04 F= -.10732943E+04 E0= -.10732652E+04 EK= 0.13743E+02 SP= -.17E+02 SK= 0.33E-03
Information: wavefunction orthogonal band 743 0.8996
Information: wavefunction orthogonal band 673 0.8989
Information: wavefunction orthogonal band 692 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107342590295E+04 -0.13165E+00 -0.15389E+00 3570 0.131E+00 0.332E-01
RMM: 2 -0.107343641828E+04 -0.10515E-01 -0.12792E-01 4157 0.359E-01 0.276E-01
RMM: 3 -0.107343860165E+04 -0.21834E-02 -0.27912E-02 4209 0.133E-01 0.234E-01
RMM: 4 -0.107343856388E+04 0.37775E-04 -0.46589E-03 3632 0.541E-02 0.168E-01
RMM: 5 -0.107343841152E+04 0.15235E-03 -0.33064E-03 3095 0.403E-02 0.556E-02
RMM: 6 -0.107343838430E+04 0.27223E-04 -0.44176E-04 2844 0.212E-02
157 T= 694. E= -.10760952E+04 F= -.10734384E+04 E0= -.10734097E+04 EK= 0.13905E+02 SP= -.17E+02 SK= 0.67E-03
Information: wavefunction orthogonal band 725 0.8944
Information: wavefunction orthogonal band 739 0.8902
Information: wavefunction orthogonal band 742 0.8905
Information: wavefunction orthogonal band 659 0.8768
Information: wavefunction orthogonal band 660 0.8886
Information: wavefunction orthogonal band 662 0.8861
Information: wavefunction orthogonal band 663 0.8898
Information: wavefunction orthogonal band 664 0.8966
Information: wavefunction orthogonal band 665 0.8835
Information: wavefunction orthogonal band 666 0.8920
Information: wavefunction orthogonal band 667 0.8858
Information: wavefunction orthogonal band 668 0.8862
Information: wavefunction orthogonal band 670 0.8869
Information: wavefunction orthogonal band 671 0.8835
Information: wavefunction orthogonal band 672 0.8819
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107392684505E+04 -0.48843E+00 -0.12241E+00 3637 0.115E+00 0.324E-01
RMM: 2 -0.107393544623E+04 -0.86012E-02 -0.10673E-01 4146 0.311E-01 0.259E-01
RMM: 3 -0.107393718788E+04 -0.17417E-02 -0.23670E-02 4210 0.119E-01 0.216E-01
RMM: 4 -0.107393680720E+04 0.38068E-03 -0.40605E-03 3500 0.507E-02 0.122E-01
RMM: 5 -0.107393678345E+04 0.23751E-04 -0.13157E-03 3095 0.287E-02 0.426E-02
RMM: 6 -0.107393684347E+04 -0.60028E-04 -0.29007E-04 2493 0.162E-02
158 T= 719. E= -.10761249E+04 F= -.10739368E+04 E0= -.10739084E+04 EK= 0.14398E+02 SP= -.17E+02 SK= 0.58E-03
Information: wavefunction orthogonal band 721 0.8896
Information: wavefunction orthogonal band 728 0.8930
Information: wavefunction orthogonal band 735 0.8930
Information: wavefunction orthogonal band 736 0.8831
Information: wavefunction orthogonal band 737 0.8981
Information: wavefunction orthogonal band 740 0.8899
Information: wavefunction orthogonal band 741 0.8787
Information: wavefunction orthogonal band 745 0.8981
Information: wavefunction orthogonal band 746 0.8973
Information: wavefunction orthogonal band 748 0.8934
Information: wavefunction orthogonal band 674 0.8955
Information: wavefunction orthogonal band 678 0.8794
Information: wavefunction orthogonal band 679 0.8905
Information: wavefunction orthogonal band 680 0.8814
Information: wavefunction orthogonal band 681 0.8965
Information: wavefunction orthogonal band 682 0.8792
Information: wavefunction orthogonal band 683 0.8996
Information: wavefunction orthogonal band 684 0.8853
Information: wavefunction orthogonal band 685 0.8966
Information: wavefunction orthogonal band 686 0.8913
Information: wavefunction orthogonal band 687 0.8803
Information: wavefunction orthogonal band 688 0.8897
Information: wavefunction orthogonal band 690 0.8949
Information: wavefunction orthogonal band 692 0.8915
Information: wavefunction orthogonal band 694 0.8932
Information: wavefunction orthogonal band 695 0.8994
Information: wavefunction orthogonal band 696 0.8978
Information: wavefunction orthogonal band 699 0.8959
Information: wavefunction orthogonal band 701 0.8910
Information: wavefunction orthogonal band 704 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107437338382E+04 -0.43660E+00 -0.11432E+00 3560 0.112E+00 0.316E-01
RMM: 2 -0.107438243228E+04 -0.90485E-02 -0.10631E-01 4145 0.296E-01 0.261E-01
RMM: 3 -0.107438397291E+04 -0.15406E-02 -0.22320E-02 4130 0.111E-01 0.214E-01
RMM: 4 -0.107438372715E+04 0.24576E-03 -0.39555E-03 3442 0.483E-02 0.131E-01
RMM: 5 -0.107438361541E+04 0.11173E-03 -0.18189E-03 3002 0.313E-02 0.455E-02
RMM: 6 -0.107438362800E+04 -0.12586E-04 -0.20074E-04 2561 0.168E-02
159 T= 740. E= -.10761512E+04 F= -.10743836E+04 E0= -.10743552E+04 EK= 0.14835E+02 SP= -.17E+02 SK= 0.69E-04
Information: wavefunction orthogonal band 743 0.8541
Information: wavefunction orthogonal band 744 0.8699
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107441862249E+04 -0.35007E-01 -0.12098E+00 3551 0.116E+00 0.306E-01
RMM: 2 -0.107442803447E+04 -0.94120E-02 -0.11215E-01 4148 0.316E-01 0.244E-01
RMM: 3 -0.107442979091E+04 -0.17564E-02 -0.23807E-02 4197 0.117E-01 0.198E-01
RMM: 4 -0.107442970699E+04 0.83919E-04 -0.41350E-03 3568 0.495E-02 0.134E-01
RMM: 5 -0.107442951474E+04 0.19224E-03 -0.15898E-03 3028 0.312E-02 0.430E-02
RMM: 6 -0.107442955906E+04 -0.44316E-04 -0.27445E-04 2803 0.177E-02
160 T= 743. E= -.10761512E+04 F= -.10744296E+04 E0= -.10744013E+04 EK= 0.14878E+02 SP= -.17E+02 SK= 0.21E-03
Information: wavefunction orthogonal band 713 0.8954
Information: wavefunction orthogonal band 747 0.8883
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107412972469E+04 0.29979E+00 -0.14670E+00 3521 0.128E+00 0.305E-01
RMM: 2 -0.107414053629E+04 -0.10812E-01 -0.13193E-01 4147 0.356E-01 0.247E-01
RMM: 3 -0.107414267433E+04 -0.21380E-02 -0.27811E-02 4233 0.129E-01 0.203E-01
RMM: 4 -0.107414280745E+04 -0.13312E-03 -0.46345E-03 3684 0.534E-02 0.148E-01
RMM: 5 -0.107414251457E+04 0.29288E-03 -0.13244E-03 3079 0.317E-02 0.374E-02
RMM: 6 -0.107414255863E+04 -0.44063E-04 -0.30049E-04 2818 0.177E-02
161 T= 729. E= -.10761190E+04 F= -.10741426E+04 E0= -.10741145E+04 EK= 0.14601E+02 SP= -.17E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 681 0.8993
Information: wavefunction orthogonal band 687 0.8833
Information: wavefunction orthogonal band 742 0.8981
Information: wavefunction orthogonal band 743 0.8786
Information: wavefunction orthogonal band 745 0.8891
Information: wavefunction orthogonal band 746 0.8997
Information: wavefunction orthogonal band 748 0.8990
Information: wavefunction orthogonal band 753 0.8992
Information: wavefunction orthogonal band 659 0.8965
Information: wavefunction orthogonal band 660 0.8999
Information: wavefunction orthogonal band 661 0.8933
Information: wavefunction orthogonal band 662 0.8960
Information: wavefunction orthogonal band 663 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107398674685E+04 0.15577E+00 -0.17643E+00 3577 0.137E+00 0.410E-01
RMM: 2 -0.107399856214E+04 -0.11815E-01 -0.15161E-01 4172 0.373E-01 0.338E-01
RMM: 3 -0.107400076690E+04 -0.22048E-02 -0.31959E-02 4244 0.139E-01 0.279E-01
RMM: 4 -0.107400021791E+04 0.54899E-03 -0.64005E-03 3578 0.623E-02 0.152E-01
RMM: 5 -0.107400010302E+04 0.11489E-03 -0.18373E-03 3225 0.340E-02 0.600E-02
RMM: 6 -0.107400015652E+04 -0.53500E-04 -0.32664E-04 2714 0.188E-02
162 T= 720. E= -.10761107E+04 F= -.10740002E+04 E0= -.10739725E+04 EK= 0.14431E+02 SP= -.17E+02 SK= 0.22E-02
Information: wavefunction orthogonal band 685 0.8772
Information: wavefunction orthogonal band 687 0.8892
Information: wavefunction orthogonal band 697 0.8912
Information: wavefunction orthogonal band 698 0.8916
Information: wavefunction orthogonal band 702 0.8909
Information: wavefunction orthogonal band 706 0.8815
Information: wavefunction orthogonal band 709 0.8858
Information: wavefunction orthogonal band 711 0.8923
Information: wavefunction orthogonal band 721 0.8972
Information: wavefunction orthogonal band 722 0.8873
Information: wavefunction orthogonal band 727 0.8978
Information: wavefunction orthogonal band 731 0.8914
Information: wavefunction orthogonal band 732 0.8707
Information: wavefunction orthogonal band 735 0.8981
Information: wavefunction orthogonal band 737 0.8833
Information: wavefunction orthogonal band 740 0.8971
Information: wavefunction orthogonal band 741 0.8645
Information: wavefunction orthogonal band 746 0.8895
Information: wavefunction orthogonal band 747 0.8986
Information: wavefunction orthogonal band 752 0.8988
Information: wavefunction orthogonal band 664 0.8886
Information: wavefunction orthogonal band 665 0.8654
Information: wavefunction orthogonal band 666 0.8662
Information: wavefunction orthogonal band 667 0.8676
Information: wavefunction orthogonal band 668 0.8627
Information: wavefunction orthogonal band 669 0.8766
Information: wavefunction orthogonal band 670 0.8655
Information: wavefunction orthogonal band 671 0.8740
Information: wavefunction orthogonal band 672 0.8616
Information: wavefunction orthogonal band 673 0.8747
Information: wavefunction orthogonal band 674 0.8889
Information: wavefunction orthogonal band 675 0.8824
Information: wavefunction orthogonal band 676 0.8776
Information: wavefunction orthogonal band 677 0.8758
Information: wavefunction orthogonal band 678 0.8824
Information: wavefunction orthogonal band 679 0.8885
Information: wavefunction orthogonal band 680 0.8937
Information: wavefunction orthogonal band 681 0.8908
Information: wavefunction orthogonal band 682 0.8979
Information: wavefunction orthogonal band 684 0.8969
Information: wavefunction orthogonal band 688 0.8858
Information: wavefunction orthogonal band 689 0.8965
Information: wavefunction orthogonal band 690 0.8912
Information: wavefunction orthogonal band 695 0.8886
Information: wavefunction orthogonal band 724 0.9000
Information: wavefunction orthogonal band 740 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107413829335E+04 -0.13819E+00 -0.12932E+00 3584 0.121E+00 0.312E-01
RMM: 2 -0.107414734531E+04 -0.90520E-02 -0.11467E-01 4142 0.328E-01 0.268E-01
RMM: 3 -0.107414887508E+04 -0.15298E-02 -0.24624E-02 4166 0.121E-01 0.218E-01
RMM: 4 -0.107414879366E+04 0.81418E-04 -0.45947E-03 3529 0.531E-02 0.134E-01
RMM: 5 -0.107414851979E+04 0.27387E-03 -0.10520E-03 3125 0.290E-02 0.487E-02
RMM: 6 -0.107414857092E+04 -0.51125E-04 -0.86370E-05 2450 0.163E-02
163 T= 724. E= -.10761416E+04 F= -.10741486E+04 E0= -.10741217E+04 EK= 0.14504E+02 SP= -.17E+02 SK= 0.34E-02
Information: wavefunction orthogonal band 683 0.8787
Information: wavefunction orthogonal band 687 0.8949
Information: wavefunction orthogonal band 688 0.8876
Information: wavefunction orthogonal band 698 0.8998
Information: wavefunction orthogonal band 725 0.8965
Information: wavefunction orthogonal band 728 0.8986
Information: wavefunction orthogonal band 743 0.8937
Information: wavefunction orthogonal band 690 0.8991
Information: wavefunction orthogonal band 694 0.8881
Information: wavefunction orthogonal band 695 0.8982
Information: wavefunction orthogonal band 698 0.8971
Information: wavefunction orthogonal band 701 0.8849
Information: wavefunction orthogonal band 703 0.8963
Information: wavefunction orthogonal band 704 0.8887
Information: wavefunction orthogonal band 705 0.8971
Information: wavefunction orthogonal band 706 0.8879
Information: wavefunction orthogonal band 707 0.8902
Information: wavefunction orthogonal band 708 0.8825
Information: wavefunction orthogonal band 709 0.8889
Information: wavefunction orthogonal band 711 0.8813
Information: wavefunction orthogonal band 712 0.8717
Information: wavefunction orthogonal band 713 0.8988
Information: wavefunction orthogonal band 714 0.8978
Information: wavefunction orthogonal band 715 0.8968
Information: wavefunction orthogonal band 717 0.8823
Information: wavefunction orthogonal band 722 0.8992
Information: wavefunction orthogonal band 723 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107419708920E+04 -0.48569E-01 -0.14678E+00 3558 0.126E+00 0.402E-01
RMM: 2 -0.107420599229E+04 -0.89031E-02 -0.12171E-01 4131 0.343E-01 0.319E-01
RMM: 3 -0.107420779607E+04 -0.18038E-02 -0.28750E-02 4256 0.129E-01 0.221E-01
RMM: 4 -0.107420788516E+04 -0.89096E-04 -0.56417E-03 3630 0.584E-02 0.143E-01
RMM: 5 -0.107420725049E+04 0.63467E-03 -0.80434E-04 3075 0.276E-02 0.576E-02
RMM: 6 -0.107420732074E+04 -0.70246E-04 -0.21268E-04 2651 0.174E-02
164 T= 723. E= -.10761572E+04 F= -.10742073E+04 E0= -.10741804E+04 EK= 0.14492E+02 SP= -.16E+02 SK= 0.49E-02
Information: wavefunction orthogonal band 742 0.8791
Information: wavefunction orthogonal band 743 0.8872
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107392360336E+04 0.28365E+00 -0.16277E+00 3548 0.132E+00 0.392E-01
RMM: 2 -0.107393381178E+04 -0.10208E-01 -0.13792E-01 4133 0.363E-01 0.312E-01
RMM: 3 -0.107393532885E+04 -0.15171E-02 -0.29621E-02 4231 0.135E-01 0.211E-01
RMM: 4 -0.107393620603E+04 -0.87718E-03 -0.64286E-03 3703 0.608E-02 0.150E-01
RMM: 5 -0.107393521190E+04 0.99413E-03 -0.12383E-03 3113 0.311E-02 0.597E-02
RMM: 6 -0.107393518970E+04 0.22198E-04 -0.19359E-04 2689 0.174E-02
165 T= 707. E= -.10761564E+04 F= -.10739352E+04 E0= -.10739079E+04 EK= 0.14156E+02 SP= -.16E+02 SK= 0.60E-02
Information: wavefunction orthogonal band 742 0.8929
Information: wavefunction orthogonal band 743 0.8939
Information: wavefunction orthogonal band 747 0.8920
Information: wavefunction orthogonal band 748 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107333032761E+04 0.60488E+00 -0.14344E+00 3555 0.126E+00 0.333E-01
RMM: 2 -0.107334054788E+04 -0.10220E-01 -0.12723E-01 4162 0.351E-01 0.270E-01
RMM: 3 -0.107334259864E+04 -0.20508E-02 -0.27902E-02 4241 0.131E-01 0.225E-01
RMM: 4 -0.107334238012E+04 0.21852E-03 -0.44817E-03 3626 0.530E-02 0.153E-01
RMM: 5 -0.107334213424E+04 0.24588E-03 -0.16170E-03 3079 0.329E-02 0.471E-02
RMM: 6 -0.107334212714E+04 0.71007E-05 -0.24011E-04 2876 0.185E-02
166 T= 675. E= -.10761321E+04 F= -.10733421E+04 E0= -.10733147E+04 EK= 0.13523E+02 SP= -.16E+02 SK= 0.49E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107275350086E+04 0.58863E+00 -0.15942E+00 3589 0.130E+00 0.382E-01
RMM: 2 -0.107276396454E+04 -0.10464E-01 -0.13720E-01 4160 0.359E-01 0.301E-01
RMM: 3 -0.107276627996E+04 -0.23154E-02 -0.30230E-02 4286 0.136E-01 0.246E-01
RMM: 4 -0.107276574039E+04 0.53957E-03 -0.51675E-03 3606 0.573E-02 0.140E-01
RMM: 5 -0.107276557596E+04 0.16442E-03 -0.10400E-03 3125 0.295E-02 0.518E-02
RMM: 6 -0.107276562652E+04 -0.50558E-04 -0.32783E-04 2744 0.181E-02
167 T= 646. E= -.10760969E+04 F= -.10727656E+04 E0= -.10727382E+04 EK= 0.12933E+02 SP= -.16E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 699 0.8955
Information: wavefunction orthogonal band 701 0.8999
Information: wavefunction orthogonal band 730 0.8972
Information: wavefunction orthogonal band 734 0.8982
Information: wavefunction orthogonal band 736 0.8867
Information: wavefunction orthogonal band 737 0.8964
Information: wavefunction orthogonal band 739 0.8895
Information: wavefunction orthogonal band 740 0.8899
Information: wavefunction orthogonal band 741 0.8964
Information: wavefunction orthogonal band 744 0.8865
Information: wavefunction orthogonal band 666 0.8967
Information: wavefunction orthogonal band 675 0.8978
Information: wavefunction orthogonal band 677 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107263508388E+04 0.13049E+00 -0.14299E+00 3612 0.124E+00 0.355E-01
RMM: 2 -0.107264568045E+04 -0.10597E-01 -0.12786E-01 4155 0.339E-01 0.300E-01
RMM: 3 -0.107264766061E+04 -0.19802E-02 -0.29021E-02 4291 0.129E-01 0.274E-01
RMM: 4 -0.107264694855E+04 0.71206E-03 -0.41463E-03 3479 0.518E-02 0.172E-01
RMM: 5 -0.107264699681E+04 -0.48261E-04 -0.30923E-03 3021 0.378E-02 0.537E-02
RMM: 6 -0.107264700574E+04 -0.89360E-05 -0.45202E-04 2952 0.208E-02
168 T= 638. E= -.10761020E+04 F= -.10726470E+04 E0= -.10726195E+04 EK= 0.12789E+02 SP= -.16E+02 SK= 0.71E-04
Information: wavefunction orthogonal band 704 0.8964
Information: wavefunction orthogonal band 711 0.8929
Information: wavefunction orthogonal band 720 0.8938
Information: wavefunction orthogonal band 721 0.8944
Information: wavefunction orthogonal band 726 0.8990
Information: wavefunction orthogonal band 727 0.8940
Information: wavefunction orthogonal band 731 0.8815
Information: wavefunction orthogonal band 742 0.8868
Information: wavefunction orthogonal band 743 0.8724
Information: wavefunction orthogonal band 744 0.8776
Information: wavefunction orthogonal band 745 0.8792
Information: wavefunction orthogonal band 747 0.8989
Information: wavefunction orthogonal band 659 0.8666
Information: wavefunction orthogonal band 660 0.8544
Information: wavefunction orthogonal band 661 0.8597
Information: wavefunction orthogonal band 662 0.8436
Information: wavefunction orthogonal band 663 0.8633
Information: wavefunction orthogonal band 664 0.8690
Information: wavefunction orthogonal band 665 0.8647
Information: wavefunction orthogonal band 666 0.8851
Information: wavefunction orthogonal band 667 0.8890
Information: wavefunction orthogonal band 668 0.8623
Information: wavefunction orthogonal band 669 0.8854
Information: wavefunction orthogonal band 670 0.8637
Information: wavefunction orthogonal band 671 0.8660
Information: wavefunction orthogonal band 672 0.8681
Information: wavefunction orthogonal band 673 0.8929
Information: wavefunction orthogonal band 674 0.8847
Information: wavefunction orthogonal band 675 0.8826
Information: wavefunction orthogonal band 676 0.8789
Information: wavefunction orthogonal band 677 0.8961
Information: wavefunction orthogonal band 679 0.8934
Information: wavefunction orthogonal band 680 0.8755
Information: wavefunction orthogonal band 681 0.8910
Information: wavefunction orthogonal band 682 0.8692
Information: wavefunction orthogonal band 683 0.8689
Information: wavefunction orthogonal band 684 0.8987
Information: wavefunction orthogonal band 685 0.8919
Information: wavefunction orthogonal band 686 0.8944
Information: wavefunction orthogonal band 687 0.8738
Information: wavefunction orthogonal band 688 0.8698
Information: wavefunction orthogonal band 689 0.8957
Information: wavefunction orthogonal band 690 0.8772
Information: wavefunction orthogonal band 691 0.8762
Information: wavefunction orthogonal band 692 0.8742
Information: wavefunction orthogonal band 693 0.8867
Information: wavefunction orthogonal band 694 0.8753
Information: wavefunction orthogonal band 695 0.8996
Information: wavefunction orthogonal band 696 0.8886
Information: wavefunction orthogonal band 697 0.8821
Information: wavefunction orthogonal band 698 0.8781
Information: wavefunction orthogonal band 700 0.8940
Information: wavefunction orthogonal band 701 0.8940
Information: wavefunction orthogonal band 702 0.8881
Information: wavefunction orthogonal band 704 0.8998
Information: wavefunction orthogonal band 714 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107291497442E+04 -0.26798E+00 -0.10504E+00 3607 0.108E+00 0.277E-01
RMM: 2 -0.107292321498E+04 -0.82406E-02 -0.97584E-02 4169 0.294E-01 0.232E-01
RMM: 3 -0.107292474367E+04 -0.15287E-02 -0.21446E-02 4219 0.111E-01 0.209E-01
RMM: 4 -0.107292436743E+04 0.37624E-03 -0.26932E-03 3486 0.437E-02 0.144E-01
RMM: 5 -0.107292430573E+04 0.61699E-04 -0.21068E-03 2948 0.330E-02 0.396E-02
RMM: 6 -0.107292431107E+04 -0.53397E-05 -0.18509E-04 2760 0.187E-02
169 T= 651. E= -.10761249E+04 F= -.10729243E+04 E0= -.10728966E+04 EK= 0.13051E+02 SP= -.16E+02 SK= 0.68E-03
Information: wavefunction orthogonal band 693 0.8884
Information: wavefunction orthogonal band 715 0.8981
Information: wavefunction orthogonal band 722 0.8957
Information: wavefunction orthogonal band 732 0.8979
Information: wavefunction orthogonal band 718 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107326006409E+04 -0.33576E+00 -0.11516E+00 3571 0.112E+00 0.315E-01
RMM: 2 -0.107326875843E+04 -0.86943E-02 -0.10281E-01 4160 0.302E-01 0.261E-01
RMM: 3 -0.107327041362E+04 -0.16552E-02 -0.22529E-02 4276 0.114E-01 0.226E-01
RMM: 4 -0.107326999147E+04 0.42215E-03 -0.32597E-03 3475 0.463E-02 0.144E-01
RMM: 5 -0.107326998269E+04 0.87782E-05 -0.23617E-03 2987 0.350E-02 0.475E-02
RMM: 6 -0.107326996815E+04 0.14543E-04 -0.25164E-04 2784 0.192E-02
170 T= 670. E= -.10761393E+04 F= -.10732700E+04 E0= -.10732426E+04 EK= 0.13415E+02 SP= -.16E+02 SK= 0.26E-02
Information: wavefunction orthogonal band 741 0.8935
Information: wavefunction orthogonal band 743 0.8975
Information: wavefunction orthogonal band 744 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107346828164E+04 -0.19830E+00 -0.11796E+00 3550 0.115E+00 0.287E-01
RMM: 2 -0.107347819403E+04 -0.99124E-02 -0.11274E-01 4174 0.315E-01 0.247E-01
RMM: 3 -0.107347981398E+04 -0.16200E-02 -0.22729E-02 4287 0.116E-01 0.224E-01
RMM: 4 -0.107347950405E+04 0.30993E-03 -0.29191E-03 3548 0.445E-02 0.167E-01
RMM: 5 -0.107347949114E+04 0.12913E-04 -0.41320E-03 2999 0.416E-02 0.541E-02
RMM: 6 -0.107347947833E+04 0.12806E-04 -0.43892E-04 2894 0.225E-02
171 T= 682. E= -.10761449E+04 F= -.10734795E+04 E0= -.10734522E+04 EK= 0.13668E+02 SP= -.16E+02 SK= 0.45E-02
Information: wavefunction orthogonal band 736 0.8964
Information: wavefunction orthogonal band 742 0.8919
Information: wavefunction orthogonal band 748 0.8764
Information: wavefunction orthogonal band 749 0.8829
Information: wavefunction orthogonal band 751 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107351190457E+04 -0.32413E-01 -0.12502E+00 3578 0.119E+00 0.282E-01
RMM: 2 -0.107352256583E+04 -0.10661E-01 -0.12129E-01 4176 0.327E-01 0.226E-01
RMM: 3 -0.107352450889E+04 -0.19431E-02 -0.25596E-02 4302 0.123E-01 0.206E-01
RMM: 4 -0.107352427265E+04 0.23624E-03 -0.32053E-03 3606 0.466E-02 0.150E-01
RMM: 5 -0.107352430990E+04 -0.37244E-04 -0.20879E-03 3012 0.349E-02 0.444E-02
RMM: 6 -0.107352432964E+04 -0.19747E-04 -0.52442E-04 3078 0.214E-02
172 T= 688. E= -.10761355E+04 F= -.10735243E+04 E0= -.10734969E+04 EK= 0.13782E+02 SP= -.16E+02 SK= 0.61E-02
Information: wavefunction orthogonal band 693 0.8818
Information: wavefunction orthogonal band 695 0.8972
Information: wavefunction orthogonal band 696 0.8822
Information: wavefunction orthogonal band 699 0.8931
Information: wavefunction orthogonal band 701 0.8965
Information: wavefunction orthogonal band 711 0.8997
Information: wavefunction orthogonal band 731 0.8913
Information: wavefunction orthogonal band 739 0.8941
Information: wavefunction orthogonal band 744 0.8617
Information: wavefunction orthogonal band 756 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107358877716E+04 -0.64467E-01 -0.15349E+00 3590 0.129E+00 0.334E-01
RMM: 2 -0.107360017907E+04 -0.11402E-01 -0.13746E-01 4179 0.350E-01 0.287E-01
RMM: 3 -0.107360254125E+04 -0.23622E-02 -0.31950E-02 4282 0.132E-01 0.264E-01
RMM: 4 -0.107360213752E+04 0.40372E-03 -0.42917E-03 3576 0.513E-02 0.181E-01
RMM: 5 -0.107360213440E+04 0.31185E-05 -0.22106E-03 3032 0.359E-02 0.491E-02
RMM: 6 -0.107360218272E+04 -0.48316E-04 -0.44874E-04 3056 0.212E-02
173 T= 696. E= -.10761252E+04 F= -.10736022E+04 E0= -.10735747E+04 EK= 0.13938E+02 SP= -.16E+02 SK= 0.72E-02
Information: wavefunction orthogonal band 672 0.8603
Information: wavefunction orthogonal band 679 0.8910
Information: wavefunction orthogonal band 709 0.8962
Information: wavefunction orthogonal band 721 0.8996
Information: wavefunction orthogonal band 725 0.8970
Information: wavefunction orthogonal band 726 0.8874
Information: wavefunction orthogonal band 731 0.8816
Information: wavefunction orthogonal band 732 0.8896
Information: wavefunction orthogonal band 733 0.8953
Information: wavefunction orthogonal band 735 0.8597
Information: wavefunction orthogonal band 738 0.8868
Information: wavefunction orthogonal band 743 0.8325
Information: wavefunction orthogonal band 744 0.8556
Information: wavefunction orthogonal band 750 0.8928
Information: wavefunction orthogonal band 751 0.8950
Information: wavefunction orthogonal band 659 0.8990
Information: wavefunction orthogonal band 667 0.8935
Information: wavefunction orthogonal band 668 0.8900
Information: wavefunction orthogonal band 672 0.8881
Information: wavefunction orthogonal band 673 0.8895
Information: wavefunction orthogonal band 674 0.8831
Information: wavefunction orthogonal band 677 0.8955
Information: wavefunction orthogonal band 679 0.8908
Information: wavefunction orthogonal band 680 0.8748
Information: wavefunction orthogonal band 681 0.8770
Information: wavefunction orthogonal band 682 0.8969
Information: wavefunction orthogonal band 683 0.8825
Information: wavefunction orthogonal band 684 0.8797
Information: wavefunction orthogonal band 685 0.8848
Information: wavefunction orthogonal band 686 0.8881
Information: wavefunction orthogonal band 689 0.8920
Information: wavefunction orthogonal band 693 0.8784
Information: wavefunction orthogonal band 695 0.8870
Information: wavefunction orthogonal band 696 0.8828
Information: wavefunction orthogonal band 697 0.8843
Information: wavefunction orthogonal band 702 0.8896
Information: wavefunction orthogonal band 713 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107387430349E+04 -0.27217E+00 -0.14623E+00 3578 0.124E+00 0.349E-01
RMM: 2 -0.107388512616E+04 -0.10823E-01 -0.13021E-01 4160 0.336E-01 0.298E-01
RMM: 3 -0.107388719883E+04 -0.20727E-02 -0.29522E-02 4247 0.126E-01 0.246E-01
RMM: 4 -0.107388713575E+04 0.63084E-04 -0.52187E-03 3502 0.554E-02 0.146E-01
RMM: 5 -0.107388694670E+04 0.18905E-03 -0.19716E-03 3098 0.350E-02 0.524E-02
RMM: 6 -0.107388691172E+04 0.34983E-04 -0.18477E-04 2505 0.175E-02
174 T= 712. E= -.10761479E+04 F= -.10738869E+04 E0= -.10738592E+04 EK= 0.14272E+02 SP= -.17E+02 SK= 0.71E-02
Information: wavefunction orthogonal band 703 0.8992
Information: wavefunction orthogonal band 736 0.8918
Information: wavefunction orthogonal band 740 0.8855
Information: wavefunction orthogonal band 742 0.8398
Information: wavefunction orthogonal band 745 0.8873
Information: wavefunction orthogonal band 746 0.8985
Information: wavefunction orthogonal band 748 0.8791
Information: wavefunction orthogonal band 751 0.8989
Information: wavefunction orthogonal band 661 0.8887
Information: wavefunction orthogonal band 663 0.8873
Information: wavefunction orthogonal band 664 0.8816
Information: wavefunction orthogonal band 665 0.8832
Information: wavefunction orthogonal band 670 0.8908
Information: wavefunction orthogonal band 678 0.8914
Information: wavefunction orthogonal band 680 0.8931
Information: wavefunction orthogonal band 681 0.8862
Information: wavefunction orthogonal band 682 0.8900
Information: wavefunction orthogonal band 684 0.8960
Information: wavefunction orthogonal band 697 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107412009647E+04 -0.23315E+00 -0.13961E+00 3571 0.122E+00 0.356E-01
RMM: 2 -0.107412986471E+04 -0.97682E-02 -0.11815E-01 4140 0.330E-01 0.301E-01
RMM: 3 -0.107413163749E+04 -0.17728E-02 -0.29381E-02 4263 0.127E-01 0.277E-01
RMM: 4 -0.107413100167E+04 0.63582E-03 -0.44478E-03 3435 0.521E-02 0.153E-01
RMM: 5 -0.107413115080E+04 -0.14914E-03 -0.17978E-03 3099 0.323E-02 0.524E-02
RMM: 6 -0.107413115526E+04 -0.44512E-05 -0.30850E-04 2653 0.182E-02
175 T= 727. E= -.10761658E+04 F= -.10741312E+04 E0= -.10741039E+04 EK= 0.14568E+02 SP= -.17E+02 SK= 0.55E-02
Information: wavefunction orthogonal band 674 0.8980
Information: wavefunction orthogonal band 692 0.8896
Information: wavefunction orthogonal band 714 0.8981
Information: wavefunction orthogonal band 658 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107410989912E+04 0.21252E-01 -0.17419E+00 3526 0.133E+00 0.415E-01
RMM: 2 -0.107412070982E+04 -0.10811E-01 -0.14292E-01 4148 0.361E-01 0.344E-01
RMM: 3 -0.107412292518E+04 -0.22154E-02 -0.34219E-02 4265 0.139E-01 0.308E-01
RMM: 4 -0.107412182591E+04 0.10993E-02 -0.61195E-03 3478 0.595E-02 0.167E-01
RMM: 5 -0.107412187940E+04 -0.53499E-04 -0.23775E-03 3140 0.356E-02 0.628E-02
RMM: 6 -0.107412194089E+04 -0.61487E-04 -0.40886E-04 2810 0.201E-02
176 T= 730. E= -.10761576E+04 F= -.10741219E+04 E0= -.10740953E+04 EK= 0.14625E+02 SP= -.17E+02 SK= 0.35E-02
Information: wavefunction orthogonal band 680 0.8929
Information: wavefunction orthogonal band 681 0.8994
Information: wavefunction orthogonal band 698 0.8831
Information: wavefunction orthogonal band 748 0.8944
Information: wavefunction orthogonal band 659 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107393248362E+04 0.18940E+00 -0.17223E+00 3613 0.135E+00 0.393E-01
RMM: 2 -0.107394468718E+04 -0.12204E-01 -0.15136E-01 4151 0.368E-01 0.323E-01
RMM: 3 -0.107394696081E+04 -0.22736E-02 -0.34426E-02 4269 0.141E-01 0.252E-01
RMM: 4 -0.107394690180E+04 0.59003E-04 -0.61986E-03 3584 0.611E-02 0.159E-01
RMM: 5 -0.107394649290E+04 0.40891E-03 -0.20492E-03 3156 0.364E-02 0.597E-02
RMM: 6 -0.107394652028E+04 -0.27381E-04 -0.35937E-04 2820 0.194E-02
177 T= 723. E= -.10761601E+04 F= -.10739465E+04 E0= -.10739198E+04 EK= 0.14491E+02 SP= -.17E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 712 0.8929
Information: wavefunction orthogonal band 723 0.8986
Information: wavefunction orthogonal band 731 0.8977
Information: wavefunction orthogonal band 736 0.8927
Information: wavefunction orthogonal band 738 0.8845
Information: wavefunction orthogonal band 739 0.8909
Information: wavefunction orthogonal band 740 0.8809
Information: wavefunction orthogonal band 741 0.8864
Information: wavefunction orthogonal band 742 0.8762
Information: wavefunction orthogonal band 743 0.8762
Information: wavefunction orthogonal band 744 0.8856
Information: wavefunction orthogonal band 745 0.8811
Information: wavefunction orthogonal band 746 0.8777
Information: wavefunction orthogonal band 747 0.8806
Information: wavefunction orthogonal band 748 0.8836
Information: wavefunction orthogonal band 749 0.8975
Information: wavefunction orthogonal band 656 0.8783
Information: wavefunction orthogonal band 663 0.8980
Information: wavefunction orthogonal band 699 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107359812998E+04 0.34836E+00 -0.13922E+00 3633 0.123E+00 0.322E-01
RMM: 2 -0.107360907104E+04 -0.10941E-01 -0.12452E-01 4159 0.337E-01 0.274E-01
RMM: 3 -0.107361122048E+04 -0.21494E-02 -0.30143E-02 4321 0.129E-01 0.253E-01
RMM: 4 -0.107361073742E+04 0.48306E-03 -0.37587E-03 3472 0.494E-02 0.150E-01
RMM: 5 -0.107361085193E+04 -0.11451E-03 -0.22405E-03 3013 0.356E-02 0.439E-02
RMM: 6 -0.107361081281E+04 0.39119E-04 -0.40487E-04 3006 0.200E-02
178 T= 709. E= -.10761482E+04 F= -.10736108E+04 E0= -.10735839E+04 EK= 0.14200E+02 SP= -.17E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 698 0.8998
Information: wavefunction orthogonal band 705 0.8943
Information: wavefunction orthogonal band 708 0.8882
Information: wavefunction orthogonal band 728 0.8943
Information: wavefunction orthogonal band 729 0.8965
Information: wavefunction orthogonal band 735 0.8902
Information: wavefunction orthogonal band 754 0.8981
Information: wavefunction orthogonal band 660 0.8980
Information: wavefunction orthogonal band 665 0.8926
Information: wavefunction orthogonal band 668 0.8679
Information: wavefunction orthogonal band 669 0.8963
Information: wavefunction orthogonal band 672 0.8713
Information: wavefunction orthogonal band 673 0.8798
Information: wavefunction orthogonal band 674 0.8904
Information: wavefunction orthogonal band 675 0.8939
Information: wavefunction orthogonal band 676 0.8966
Information: wavefunction orthogonal band 677 0.8977
Information: wavefunction orthogonal band 678 0.8958
Information: wavefunction orthogonal band 679 0.8911
Information: wavefunction orthogonal band 683 0.8858
Information: wavefunction orthogonal band 684 0.8773
Information: wavefunction orthogonal band 685 0.8877
Information: wavefunction orthogonal band 689 0.8746
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107327498047E+04 0.33587E+00 -0.16343E+00 3498 0.131E+00 0.384E-01
RMM: 2 -0.107328547985E+04 -0.10499E-01 -0.13460E-01 4140 0.366E-01 0.324E-01
RMM: 3 -0.107328772771E+04 -0.22479E-02 -0.31969E-02 4348 0.136E-01 0.287E-01
RMM: 4 -0.107328697141E+04 0.75631E-03 -0.50774E-03 3482 0.572E-02 0.152E-01
RMM: 5 -0.107328703206E+04 -0.60653E-04 -0.21507E-03 3131 0.355E-02 0.526E-02
RMM: 6 -0.107328702613E+04 0.59305E-05 -0.34910E-04 2897 0.194E-02
179 T= 695. E= -.10761233E+04 F= -.10732870E+04 E0= -.10732602E+04 EK= 0.13931E+02 SP= -.17E+02 SK= 0.14E-02
Information: wavefunction orthogonal band 708 0.8969
Information: wavefunction orthogonal band 690 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107327434679E+04 0.12685E-01 -0.14299E+00 3562 0.125E+00 0.310E-01
RMM: 2 -0.107328451215E+04 -0.10165E-01 -0.12427E-01 4133 0.353E-01 0.272E-01
RMM: 3 -0.107328654213E+04 -0.20300E-02 -0.28321E-02 4300 0.131E-01 0.240E-01
RMM: 4 -0.107328641948E+04 0.12265E-03 -0.43777E-03 3594 0.522E-02 0.169E-01
RMM: 5 -0.107328628091E+04 0.13857E-03 -0.37552E-03 3082 0.432E-02 0.604E-02
RMM: 6 -0.107328618661E+04 0.94308E-04 -0.24314E-04 2758 0.212E-02
180 T= 697. E= -.10761293E+04 F= -.10732862E+04 E0= -.10732597E+04 EK= 0.13957E+02 SP= -.17E+02 SK= 0.18E-02
Information: wavefunction orthogonal band 713 0.8941
Information: wavefunction orthogonal band 743 0.8653
Information: wavefunction orthogonal band 744 0.8925
Information: wavefunction orthogonal band 658 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107353927522E+04 -0.25299E+00 -0.11972E+00 3629 0.115E+00 0.298E-01
RMM: 2 -0.107354856888E+04 -0.92937E-02 -0.10670E-01 4168 0.318E-01 0.262E-01
RMM: 3 -0.107354988098E+04 -0.13121E-02 -0.25457E-02 4299 0.122E-01 0.244E-01
RMM: 4 -0.107354948839E+04 0.39259E-03 -0.33573E-03 3522 0.457E-02 0.173E-01
RMM: 5 -0.107354950193E+04 -0.13537E-04 -0.23157E-03 3003 0.355E-02 0.465E-02
RMM: 6 -0.107354953896E+04 -0.37025E-04 -0.45110E-04 3134 0.216E-02
181 T= 711. E= -.10761480E+04 F= -.10735495E+04 E0= -.10735239E+04 EK= 0.14239E+02 SP= -.17E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 697 0.8920
Information: wavefunction orthogonal band 719 0.8761
Information: wavefunction orthogonal band 720 0.8957
Information: wavefunction orthogonal band 722 0.8978
Information: wavefunction orthogonal band 725 0.8987
Information: wavefunction orthogonal band 737 0.8957
Information: wavefunction orthogonal band 739 0.8834
Information: wavefunction orthogonal band 741 0.8840
Information: wavefunction orthogonal band 742 0.8688
Information: wavefunction orthogonal band 746 0.8957
Information: wavefunction orthogonal band 747 0.8763
Information: wavefunction orthogonal band 749 0.8860
Information: wavefunction orthogonal band 660 0.8589
Information: wavefunction orthogonal band 661 0.8965
Information: wavefunction orthogonal band 664 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107380584126E+04 -0.25634E+00 -0.11611E+00 3571 0.113E+00 0.306E-01
RMM: 2 -0.107381501387E+04 -0.91726E-02 -0.10542E-01 4164 0.312E-01 0.260E-01
RMM: 3 -0.107381637823E+04 -0.13644E-02 -0.24076E-02 4254 0.119E-01 0.240E-01
RMM: 4 -0.107381582978E+04 0.54845E-03 -0.30383E-03 3470 0.459E-02 0.158E-01
RMM: 5 -0.107381587703E+04 -0.47250E-04 -0.30357E-03 2969 0.371E-02 0.438E-02
RMM: 6 -0.107381588881E+04 -0.11775E-04 -0.32848E-04 3040 0.210E-02
182 T= 725. E= -.10761606E+04 F= -.10738159E+04 E0= -.10737903E+04 EK= 0.14526E+02 SP= -.17E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 730 0.8979
Information: wavefunction orthogonal band 752 0.8972
Information: wavefunction orthogonal band 657 0.8832
Information: wavefunction orthogonal band 667 0.8996
Information: wavefunction orthogonal band 670 0.8971
Information: wavefunction orthogonal band 675 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107390914170E+04 -0.93265E-01 -0.12143E+00 3606 0.115E+00 0.291E-01
RMM: 2 -0.107391871376E+04 -0.95721E-02 -0.11168E-01 4156 0.317E-01 0.243E-01
RMM: 3 -0.107392058385E+04 -0.18701E-02 -0.24820E-02 4257 0.118E-01 0.204E-01
RMM: 4 -0.107392045854E+04 0.12532E-03 -0.38203E-03 3531 0.483E-02 0.132E-01
RMM: 5 -0.107392038622E+04 0.72313E-04 -0.21058E-03 3082 0.338E-02 0.463E-02
RMM: 6 -0.107392036002E+04 0.26203E-04 -0.32759E-04 2849 0.185E-02
183 T= 731. E= -.10761633E+04 F= -.10739204E+04 E0= -.10738944E+04 EK= 0.14650E+02 SP= -.17E+02 SK= 0.32E-03
Information: wavefunction orthogonal band 676 0.8913
Information: wavefunction orthogonal band 704 0.8993
Information: wavefunction orthogonal band 709 0.8940
Information: wavefunction orthogonal band 734 0.8995
Information: wavefunction orthogonal band 735 0.8984
Information: wavefunction orthogonal band 736 0.8955
Information: wavefunction orthogonal band 742 0.8781
Information: wavefunction orthogonal band 659 0.8912
Information: wavefunction orthogonal band 667 0.8855
Information: wavefunction orthogonal band 672 0.8946
Information: wavefunction orthogonal band 673 0.8879
Information: wavefunction orthogonal band 676 0.8917
Information: wavefunction orthogonal band 682 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107387791479E+04 0.42471E-01 -0.13662E+00 3621 0.119E+00 0.307E-01
RMM: 2 -0.107388832076E+04 -0.10406E-01 -0.12431E-01 4142 0.329E-01 0.257E-01
RMM: 3 -0.107389031111E+04 -0.19903E-02 -0.27464E-02 4285 0.124E-01 0.225E-01
RMM: 4 -0.107389004843E+04 0.26267E-03 -0.45324E-03 3540 0.508E-02 0.136E-01
RMM: 5 -0.107389003781E+04 0.10620E-04 -0.14748E-03 3118 0.301E-02 0.436E-02
RMM: 6 -0.107389010836E+04 -0.70548E-04 -0.46578E-04 2709 0.177E-02
184 T= 731. E= -.10761480E+04 F= -.10738901E+04 E0= -.10738640E+04 EK= 0.14644E+02 SP= -.17E+02 SK= 0.17E-05
Information: wavefunction orthogonal band 678 0.8876
Information: wavefunction orthogonal band 680 0.8995
Information: wavefunction orthogonal band 683 0.8961
Information: wavefunction orthogonal band 721 0.8984
Information: wavefunction orthogonal band 722 0.8667
Information: wavefunction orthogonal band 723 0.8855
Information: wavefunction orthogonal band 727 0.8955
Information: wavefunction orthogonal band 737 0.8958
Information: wavefunction orthogonal band 742 0.8532
Information: wavefunction orthogonal band 745 0.8584
Information: wavefunction orthogonal band 746 0.8896
Information: wavefunction orthogonal band 747 0.8757
Information: wavefunction orthogonal band 749 0.8843
Information: wavefunction orthogonal band 659 0.8978
Information: wavefunction orthogonal band 663 0.8761
Information: wavefunction orthogonal band 667 0.8833
Information: wavefunction orthogonal band 682 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107400471609E+04 -0.11468E+00 -0.17769E+00 3555 0.129E+00 0.452E-01
RMM: 2 -0.107401482266E+04 -0.10107E-01 -0.14569E-01 4117 0.351E-01 0.361E-01
RMM: 3 -0.107401688105E+04 -0.20584E-02 -0.32130E-02 4315 0.135E-01 0.264E-01
RMM: 4 -0.107401640544E+04 0.47561E-03 -0.77025E-03 3516 0.639E-02 0.127E-01
RMM: 5 -0.107401609147E+04 0.31397E-03 -0.12476E-03 3128 0.294E-02 0.657E-02
RMM: 6 -0.107401620643E+04 -0.11496E-03 -0.63591E-04 2835 0.187E-02 0.414E-02
RMM: 7 -0.107401611132E+04 0.95113E-04 -0.17537E-04 2134 0.126E-02
185 T= 737. E= -.10761380E+04 F= -.10740161E+04 E0= -.10739902E+04 EK= 0.14773E+02 SP= -.17E+02 SK= 0.29E-03
Information: wavefunction orthogonal band 683 0.8712
Information: wavefunction orthogonal band 686 0.8888
Information: wavefunction orthogonal band 739 0.8910
Information: wavefunction orthogonal band 740 0.8985
Information: wavefunction orthogonal band 743 0.8876
Information: wavefunction orthogonal band 753 0.8960
Information: wavefunction orthogonal band 657 0.8625
Information: wavefunction orthogonal band 659 0.8670
Information: wavefunction orthogonal band 661 0.8937
Information: wavefunction orthogonal band 672 0.8991
Information: wavefunction orthogonal band 673 0.8953
Information: wavefunction orthogonal band 681 0.8911
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107443977220E+04 -0.42357E+00 -0.14369E+00 3603 0.120E+00 0.388E-01
RMM: 2 -0.107444829619E+04 -0.85240E-02 -0.11981E-01 4102 0.323E-01 0.304E-01
RMM: 3 -0.107444982447E+04 -0.15283E-02 -0.28059E-02 4110 0.124E-01 0.176E-01
RMM: 4 -0.107445037635E+04 -0.55188E-03 -0.54569E-03 3610 0.553E-02 0.127E-01
RMM: 5 -0.107444974980E+04 0.62656E-03 -0.10125E-03 3023 0.278E-02 0.607E-02
RMM: 6 -0.107444979556E+04 -0.45765E-04 -0.41162E-04 2725 0.175E-02
186 T= 756. E= -.10761690E+04 F= -.10744498E+04 E0= -.10744239E+04 EK= 0.15152E+02 SP= -.17E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 682 0.8861
Information: wavefunction orthogonal band 686 0.8949
Information: wavefunction orthogonal band 701 0.8996
Information: wavefunction orthogonal band 730 0.8960
Information: wavefunction orthogonal band 731 0.8990
Information: wavefunction orthogonal band 742 0.8907
Information: wavefunction orthogonal band 662 0.8985
Information: wavefunction orthogonal band 667 0.8932
Information: wavefunction orthogonal band 669 0.8999
Information: wavefunction orthogonal band 679 0.8922
Information: wavefunction orthogonal band 687 0.8844
Information: wavefunction orthogonal band 689 0.8954
Information: wavefunction orthogonal band 691 0.8954
Information: wavefunction orthogonal band 696 0.8980
Information: wavefunction orthogonal band 697 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107479720519E+04 -0.34746E+00 -0.15978E+00 3539 0.126E+00 0.430E-01
RMM: 2 -0.107480649725E+04 -0.92921E-02 -0.12951E-01 4140 0.338E-01 0.344E-01
RMM: 3 -0.107480794855E+04 -0.14513E-02 -0.28909E-02 4170 0.129E-01 0.220E-01
RMM: 4 -0.107480825965E+04 -0.31109E-03 -0.74168E-03 3593 0.620E-02 0.140E-01
RMM: 5 -0.107480753086E+04 0.72878E-03 -0.11243E-03 3085 0.292E-02 0.677E-02
RMM: 6 -0.107480759269E+04 -0.61829E-04 -0.58885E-04 2846 0.191E-02
187 T= 770. E= -.10761941E+04 F= -.10748076E+04 E0= -.10747818E+04 EK= 0.15431E+02 SP= -.17E+02 SK= 0.62E-02
Information: wavefunction orthogonal band 697 0.8941
Information: wavefunction orthogonal band 719 0.8834
Information: wavefunction orthogonal band 737 0.8932
Information: wavefunction orthogonal band 738 0.8971
Information: wavefunction orthogonal band 743 0.8763
Information: wavefunction orthogonal band 745 0.8937
Information: wavefunction orthogonal band 746 0.8982
Information: wavefunction orthogonal band 747 0.8899
Information: wavefunction orthogonal band 748 0.8812
Information: wavefunction orthogonal band 749 0.8942
Information: wavefunction orthogonal band 663 0.8991
Information: wavefunction orthogonal band 690 0.8937
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107472727963E+04 0.80251E-01 -0.17452E+00 3538 0.135E+00 0.409E-01
RMM: 2 -0.107473775201E+04 -0.10472E-01 -0.13991E-01 4129 0.355E-01 0.336E-01
RMM: 3 -0.107473946177E+04 -0.17098E-02 -0.32103E-02 4223 0.136E-01 0.249E-01
RMM: 4 -0.107473943857E+04 0.23193E-04 -0.73694E-03 3577 0.639E-02 0.140E-01
RMM: 5 -0.107473904917E+04 0.38940E-03 -0.16604E-03 3201 0.321E-02 0.626E-02
RMM: 6 -0.107473909853E+04 -0.49354E-04 -0.45939E-04 2535 0.174E-02
188 T= 762. E= -.10761926E+04 F= -.10747391E+04 E0= -.10747133E+04 EK= 0.15274E+02 SP= -.17E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 693 0.8909
Information: wavefunction orthogonal band 699 0.8910
Information: wavefunction orthogonal band 656 0.8954
Information: wavefunction orthogonal band 676 0.8984
Information: wavefunction orthogonal band 677 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107424737669E+04 0.49167E+00 -0.15569E+00 3535 0.129E+00 0.332E-01
RMM: 2 -0.107425839153E+04 -0.11015E-01 -0.13078E-01 4188 0.347E-01 0.286E-01
RMM: 3 -0.107426010067E+04 -0.17091E-02 -0.27991E-02 4244 0.129E-01 0.259E-01
RMM: 4 -0.107425960082E+04 0.49985E-03 -0.44059E-03 3490 0.524E-02 0.155E-01
RMM: 5 -0.107425974137E+04 -0.14055E-03 -0.26397E-03 3040 0.361E-02 0.503E-02
RMM: 6 -0.107425976776E+04 -0.26382E-04 -0.63593E-04 3003 0.205E-02
189 T= 734. E= -.10761642E+04 F= -.10742598E+04 E0= -.10742341E+04 EK= 0.14705E+02 SP= -.17E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 708 0.8885
Information: wavefunction orthogonal band 732 0.8987
Information: wavefunction orthogonal band 741 0.8899
Information: wavefunction orthogonal band 661 0.8951
Information: wavefunction orthogonal band 662 0.8858
Information: wavefunction orthogonal band 670 0.8919
Information: wavefunction orthogonal band 701 0.8996
Information: wavefunction orthogonal band 703 0.8991
Information: wavefunction orthogonal band 704 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107375546492E+04 0.50428E+00 -0.16081E+00 3542 0.130E+00 0.369E-01
RMM: 2 -0.107376594550E+04 -0.10481E-01 -0.13102E-01 4152 0.347E-01 0.310E-01
RMM: 3 -0.107376815632E+04 -0.22108E-02 -0.30430E-02 4260 0.130E-01 0.270E-01
RMM: 4 -0.107376766757E+04 0.48875E-03 -0.52340E-03 3439 0.560E-02 0.133E-01
RMM: 5 -0.107376772113E+04 -0.53557E-04 -0.15634E-03 3157 0.307E-02 0.452E-02
RMM: 6 -0.107376775018E+04 -0.29054E-04 -0.37164E-04 2409 0.167E-02
190 T= 705. E= -.10761300E+04 F= -.10737678E+04 E0= -.10737420E+04 EK= 0.14117E+02 SP= -.17E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 704 0.8965
Information: wavefunction orthogonal band 720 0.8917
Information: wavefunction orthogonal band 725 0.8926
Information: wavefunction orthogonal band 730 0.8995
Information: wavefunction orthogonal band 742 0.8839
Information: wavefunction orthogonal band 743 0.8817
Information: wavefunction orthogonal band 744 0.8890
Information: wavefunction orthogonal band 746 0.8948
Information: wavefunction orthogonal band 747 0.8810
Information: wavefunction orthogonal band 748 0.8984
Information: wavefunction orthogonal band 750 0.8998
Information: wavefunction orthogonal band 674 0.8950
Information: wavefunction orthogonal band 675 0.8966
Information: wavefunction orthogonal band 678 0.8957
Information: wavefunction orthogonal band 679 0.8960
Information: wavefunction orthogonal band 681 0.8998
Information: wavefunction orthogonal band 682 0.8902
Information: wavefunction orthogonal band 684 0.8956
Information: wavefunction orthogonal band 685 0.8978
Information: wavefunction orthogonal band 686 0.8985
Information: wavefunction orthogonal band 689 0.8942
Information: wavefunction orthogonal band 690 0.8939
Information: wavefunction orthogonal band 691 0.8990
Information: wavefunction orthogonal band 693 0.8971
Information: wavefunction orthogonal band 694 0.8906
Information: wavefunction orthogonal band 697 0.8935
Information: wavefunction orthogonal band 700 0.8977
Information: wavefunction orthogonal band 703 0.8998
Information: wavefunction orthogonal band 709 0.8946
Information: wavefunction orthogonal band 722 0.8921
Information: wavefunction orthogonal band 727 0.8956
Information: wavefunction orthogonal band 728 0.8951
Information: wavefunction orthogonal band 736 0.9000
Information: wavefunction orthogonal band 737 0.8915
Information: wavefunction orthogonal band 742 0.8988
Information: wavefunction orthogonal band 752 0.8817
Information: wavefunction orthogonal band 762 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107369355913E+04 0.74162E-01 -0.13773E+00 3613 0.122E+00 0.334E-01
RMM: 2 -0.107370381643E+04 -0.10257E-01 -0.12279E-01 4156 0.327E-01 0.293E-01
RMM: 3 -0.107370541613E+04 -0.15997E-02 -0.25495E-02 4219 0.122E-01 0.238E-01
RMM: 4 -0.107370552430E+04 -0.10816E-03 -0.56446E-03 3458 0.562E-02 0.130E-01
RMM: 5 -0.107370529131E+04 0.23299E-03 -0.21926E-03 3205 0.349E-02 0.555E-02
RMM: 6 -0.107370526032E+04 0.30990E-04 -0.42143E-04 2675 0.176E-02
191 T= 695. E= -.10761374E+04 F= -.10737053E+04 E0= -.10736794E+04 EK= 0.13920E+02 SP= -.16E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 704 0.8919
Information: wavefunction orthogonal band 733 0.8907
Information: wavefunction orthogonal band 734 0.8920
Information: wavefunction orthogonal band 737 0.8898
Information: wavefunction orthogonal band 738 0.8675
Information: wavefunction orthogonal band 739 0.8699
Information: wavefunction orthogonal band 740 0.8814
Information: wavefunction orthogonal band 755 0.8979
Information: wavefunction orthogonal band 656 0.8983
Information: wavefunction orthogonal band 665 0.8946
Information: wavefunction orthogonal band 666 0.8976
Information: wavefunction orthogonal band 724 0.9000
Information: wavefunction orthogonal band 729 0.8972
Information: wavefunction orthogonal band 752 0.8959
Information: wavefunction orthogonal band 756 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107396549568E+04 -0.26020E+00 -0.10771E+00 3591 0.112E+00 0.268E-01
RMM: 2 -0.107397446389E+04 -0.89682E-02 -0.99667E-02 4138 0.302E-01 0.238E-01
RMM: 3 -0.107397588922E+04 -0.14253E-02 -0.22153E-02 4198 0.113E-01 0.222E-01
RMM: 4 -0.107397566067E+04 0.22855E-03 -0.30806E-03 3470 0.437E-02 0.159E-01
RMM: 5 -0.107397579682E+04 -0.13615E-03 -0.29113E-03 2959 0.364E-02 0.451E-02
RMM: 6 -0.107397582802E+04 -0.31202E-04 -0.74195E-04 3091 0.218E-02
192 T= 701. E= -.10761646E+04 F= -.10739758E+04 E0= -.10739499E+04 EK= 0.14041E+02 SP= -.16E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 694 0.8949
Information: wavefunction orthogonal band 703 0.8926
Information: wavefunction orthogonal band 726 0.8993
Information: wavefunction orthogonal band 660 0.8914
Information: wavefunction orthogonal band 766 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107418938418E+04 -0.21359E+00 -0.11818E+00 3526 0.116E+00 0.301E-01
RMM: 2 -0.107419849697E+04 -0.91128E-02 -0.10607E-01 4129 0.315E-01 0.254E-01
RMM: 3 -0.107420017333E+04 -0.16764E-02 -0.23646E-02 4226 0.118E-01 0.229E-01
RMM: 4 -0.107419986348E+04 0.30986E-03 -0.36879E-03 3481 0.471E-02 0.153E-01
RMM: 5 -0.107420000808E+04 -0.14461E-03 -0.34579E-03 3002 0.382E-02 0.503E-02
RMM: 6 -0.107420000798E+04 0.10789E-06 -0.55826E-04 2918 0.216E-02
193 T= 705. E= -.10761772E+04 F= -.10742000E+04 E0= -.10741740E+04 EK= 0.14130E+02 SP= -.16E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 713 0.8944
Information: wavefunction orthogonal band 742 0.8676
Information: wavefunction orthogonal band 743 0.8852
Information: wavefunction orthogonal band 744 0.8802
Information: wavefunction orthogonal band 745 0.8875
Information: wavefunction orthogonal band 747 0.8957
Information: wavefunction orthogonal band 668 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107419927799E+04 0.73010E-03 -0.12813E+00 3554 0.121E+00 0.291E-01
RMM: 2 -0.107420886224E+04 -0.95843E-02 -0.11332E-01 4142 0.331E-01 0.243E-01
RMM: 3 -0.107421070672E+04 -0.18445E-02 -0.24335E-02 4257 0.122E-01 0.201E-01
RMM: 4 -0.107421085325E+04 -0.14653E-03 -0.45760E-03 3600 0.507E-02 0.136E-01
RMM: 5 -0.107421070795E+04 0.14531E-03 -0.24775E-03 3062 0.358E-02 0.472E-02
RMM: 6 -0.107421070907E+04 -0.11275E-05 -0.44830E-04 2856 0.193E-02
194 T= 700. E= -.10761710E+04 F= -.10742107E+04 E0= -.10741844E+04 EK= 0.14023E+02 SP= -.16E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 700 0.8846
Information: wavefunction orthogonal band 740 0.8984
Information: wavefunction orthogonal band 741 0.8927
Information: wavefunction orthogonal band 749 0.8957
Information: wavefunction orthogonal band 657 0.8993
Information: wavefunction orthogonal band 658 0.8978
Information: wavefunction orthogonal band 659 0.8881
Information: wavefunction orthogonal band 661 0.8984
Information: wavefunction orthogonal band 662 0.8868
Information: wavefunction orthogonal band 663 0.8950
Information: wavefunction orthogonal band 666 0.8964
Information: wavefunction orthogonal band 671 0.8934
Information: wavefunction orthogonal band 672 0.8977
Information: wavefunction orthogonal band 674 0.8920
Information: wavefunction orthogonal band 675 0.8933
Information: wavefunction orthogonal band 677 0.8953
Information: wavefunction orthogonal band 678 0.8959
Information: wavefunction orthogonal band 679 0.8970
Information: wavefunction orthogonal band 680 0.8894
Information: wavefunction orthogonal band 681 0.8871
Information: wavefunction orthogonal band 682 0.8926
Information: wavefunction orthogonal band 684 0.8958
Information: wavefunction orthogonal band 685 0.8904
Information: wavefunction orthogonal band 686 0.8884
Information: wavefunction orthogonal band 690 0.8868
Information: wavefunction orthogonal band 691 0.8976
Information: wavefunction orthogonal band 698 0.8942
Information: wavefunction orthogonal band 699 0.8960
Information: wavefunction orthogonal band 701 0.8917
Information: wavefunction orthogonal band 704 0.8989
Information: wavefunction orthogonal band 709 0.8899
Information: wavefunction orthogonal band 710 0.8976
Information: wavefunction orthogonal band 714 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107413223310E+04 0.78475E-01 -0.13665E+00 3591 0.123E+00 0.308E-01
RMM: 2 -0.107414229162E+04 -0.10059E-01 -0.11931E-01 4165 0.338E-01 0.250E-01
RMM: 3 -0.107414431861E+04 -0.20270E-02 -0.25947E-02 4287 0.126E-01 0.197E-01
RMM: 4 -0.107414440900E+04 -0.90395E-04 -0.47801E-03 3626 0.536E-02 0.115E-01
RMM: 5 -0.107414429885E+04 0.11015E-03 -0.12578E-03 3104 0.294E-02 0.376E-02
RMM: 6 -0.107414433483E+04 -0.35972E-04 -0.34021E-04 2376 0.161E-02
195 T= 692. E= -.10761506E+04 F= -.10741443E+04 E0= -.10741178E+04 EK= 0.13856E+02 SP= -.16E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 688 0.8945
Information: wavefunction orthogonal band 690 0.8961
Information: wavefunction orthogonal band 697 0.8990
Information: wavefunction orthogonal band 714 0.8969
Information: wavefunction orthogonal band 720 0.8982
Information: wavefunction orthogonal band 721 0.8890
Information: wavefunction orthogonal band 727 0.8928
Information: wavefunction orthogonal band 730 0.8737
Information: wavefunction orthogonal band 655 0.8507
Information: wavefunction orthogonal band 705 0.8970
Information: wavefunction orthogonal band 713 0.8980
Information: wavefunction orthogonal band 714 0.8934
Information: wavefunction orthogonal band 715 0.8983
Information: wavefunction orthogonal band 716 0.8998
Information: wavefunction orthogonal band 717 0.8888
Information: wavefunction orthogonal band 718 0.8884
Information: wavefunction orthogonal band 720 0.8874
Information: wavefunction orthogonal band 722 0.8981
Information: wavefunction orthogonal band 726 0.8940
Information: wavefunction orthogonal band 727 0.8957
Information: wavefunction orthogonal band 731 0.8972
Information: wavefunction orthogonal band 732 0.8988
Information: wavefunction orthogonal band 738 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107431902039E+04 -0.17472E+00 -0.15831E+00 3590 0.127E+00 0.393E-01
RMM: 2 -0.107432899283E+04 -0.99724E-02 -0.13241E-01 4163 0.341E-01 0.324E-01
RMM: 3 -0.107433069723E+04 -0.17044E-02 -0.28618E-02 4221 0.128E-01 0.236E-01
RMM: 4 -0.107433067262E+04 0.24603E-04 -0.74781E-03 3511 0.620E-02 0.115E-01
RMM: 5 -0.107433038877E+04 0.28386E-03 -0.13339E-03 3153 0.301E-02 0.667E-02
RMM: 6 -0.107433043493E+04 -0.46163E-04 -0.47412E-04 2607 0.178E-02
196 T= 695. E= -.10761491E+04 F= -.10743304E+04 E0= -.10743036E+04 EK= 0.13929E+02 SP= -.16E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 694 0.8786
Information: wavefunction orthogonal band 696 0.8898
Information: wavefunction orthogonal band 698 0.8928
Information: wavefunction orthogonal band 709 0.8949
Information: wavefunction orthogonal band 716 0.8861
Information: wavefunction orthogonal band 735 0.8967
Information: wavefunction orthogonal band 736 0.8871
Information: wavefunction orthogonal band 742 0.8583
Information: wavefunction orthogonal band 743 0.8665
Information: wavefunction orthogonal band 744 0.8905
Information: wavefunction orthogonal band 745 0.8699
Information: wavefunction orthogonal band 746 0.8869
Information: wavefunction orthogonal band 748 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107479915202E+04 -0.46876E+00 -0.13832E+00 3576 0.120E+00 0.379E-01
RMM: 2 -0.107480780559E+04 -0.86536E-02 -0.11607E-01 4125 0.321E-01 0.308E-01
RMM: 3 -0.107480930909E+04 -0.15035E-02 -0.26844E-02 4148 0.122E-01 0.188E-01
RMM: 4 -0.107480998298E+04 -0.67389E-03 -0.63534E-03 3579 0.559E-02 0.128E-01
RMM: 5 -0.107480925489E+04 0.72808E-03 -0.97548E-04 2993 0.275E-02 0.605E-02
RMM: 6 -0.107480932635E+04 -0.71456E-04 -0.52855E-04 2792 0.181E-02
197 T= 712. E= -.10761846E+04 F= -.10748093E+04 E0= -.10747822E+04 EK= 0.14259E+02 SP= -.16E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 728 0.8849
Information: wavefunction orthogonal band 731 0.8950
Information: wavefunction orthogonal band 740 0.8983
Information: wavefunction orthogonal band 751 0.8907
Information: wavefunction orthogonal band 752 0.8883
Information: wavefunction orthogonal band 754 0.8902
Information: wavefunction orthogonal band 667 0.8914
Information: wavefunction orthogonal band 751 0.8871
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107514662502E+04 -0.33737E+00 -0.14522E+00 3533 0.123E+00 0.368E-01
RMM: 2 -0.107515544704E+04 -0.88220E-02 -0.11770E-01 4131 0.334E-01 0.294E-01
RMM: 3 -0.107515712515E+04 -0.16781E-02 -0.27058E-02 4166 0.126E-01 0.192E-01
RMM: 4 -0.107515757047E+04 -0.44532E-03 -0.61653E-03 3602 0.579E-02 0.127E-01
RMM: 5 -0.107515701285E+04 0.55762E-03 -0.99993E-04 3060 0.275E-02 0.562E-02
RMM: 6 -0.107515708656E+04 -0.73707E-04 -0.48760E-04 2694 0.177E-02
198 T= 722. E= -.10761994E+04 F= -.10751571E+04 E0= -.10751298E+04 EK= 0.14473E+02 SP= -.16E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 743 0.8944
Information: wavefunction orthogonal band 657 0.8826
Information: wavefunction orthogonal band 658 0.8752
Information: wavefunction orthogonal band 670 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107516572517E+04 -0.87123E-02 -0.16838E+00 3549 0.133E+00 0.382E-01
RMM: 2 -0.107517617427E+04 -0.10449E-01 -0.13801E-01 4125 0.367E-01 0.316E-01
RMM: 3 -0.107517791439E+04 -0.17401E-02 -0.30351E-02 4218 0.136E-01 0.227E-01
RMM: 4 -0.107517849064E+04 -0.57625E-03 -0.75435E-03 3654 0.632E-02 0.140E-01
RMM: 5 -0.107517784359E+04 0.64705E-03 -0.14884E-03 3186 0.322E-02 0.572E-02
RMM: 6 -0.107517789316E+04 -0.49574E-04 -0.48360E-04 2703 0.177E-02
199 T= 717. E= -.10761903E+04 F= -.10751779E+04 E0= -.10751502E+04 EK= 0.14373E+02 SP= -.15E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 700 0.8928
Information: wavefunction orthogonal band 715 0.8933
Information: wavefunction orthogonal band 723 0.8983
Information: wavefunction orthogonal band 738 0.8943
Information: wavefunction orthogonal band 741 0.8828
Information: wavefunction orthogonal band 743 0.8929
Information: wavefunction orthogonal band 660 0.8768
Information: wavefunction orthogonal band 668 0.8940
Information: wavefunction orthogonal band 674 0.8950
Information: wavefunction orthogonal band 679 0.8937
Information: wavefunction orthogonal band 682 0.8884
Information: wavefunction orthogonal band 683 0.8977
Information: wavefunction orthogonal band 684 0.8993
Information: wavefunction orthogonal band 686 0.8772
Information: wavefunction orthogonal band 689 0.8813
Information: wavefunction orthogonal band 691 0.8936
Information: wavefunction orthogonal band 696 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107499770154E+04 0.18014E+00 -0.15334E+00 3580 0.129E+00 0.335E-01
RMM: 2 -0.107500831997E+04 -0.10618E-01 -0.13124E-01 4159 0.358E-01 0.284E-01
RMM: 3 -0.107501040583E+04 -0.20859E-02 -0.29893E-02 4241 0.133E-01 0.244E-01
RMM: 4 -0.107501015367E+04 0.25215E-03 -0.52367E-03 3577 0.551E-02 0.150E-01
RMM: 5 -0.107501010447E+04 0.49205E-04 -0.21212E-03 3115 0.343E-02 0.485E-02
RMM: 6 -0.107501014576E+04 -0.41293E-04 -0.52295E-04 2931 0.195E-02
200 T= 703. E= -.10761760E+04 F= -.10750101E+04 E0= -.10749822E+04 EK= 0.14085E+02 SP= -.15E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 709 0.8906
Information: wavefunction orthogonal band 710 0.8875
Information: wavefunction orthogonal band 742 0.8806
Information: wavefunction orthogonal band 743 0.8897
Information: wavefunction orthogonal band 661 0.8976
Information: wavefunction orthogonal band 662 0.8840
Information: wavefunction orthogonal band 663 0.8945
Information: wavefunction orthogonal band 673 0.8786
Information: wavefunction orthogonal band 675 0.8941
Information: wavefunction orthogonal band 689 0.8962
Information: wavefunction orthogonal band 694 0.8814
Information: wavefunction orthogonal band 699 0.8962
Information: wavefunction orthogonal band 708 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107487227201E+04 0.13783E+00 -0.14302E+00 3584 0.125E+00 0.331E-01
RMM: 2 -0.107488237878E+04 -0.10107E-01 -0.12414E-01 4147 0.347E-01 0.280E-01
RMM: 3 -0.107488441734E+04 -0.20386E-02 -0.28167E-02 4240 0.129E-01 0.235E-01
RMM: 4 -0.107488422101E+04 0.19633E-03 -0.50700E-03 3561 0.545E-02 0.134E-01
RMM: 5 -0.107488411809E+04 0.10292E-03 -0.19539E-03 3090 0.334E-02 0.439E-02
RMM: 6 -0.107488413969E+04 -0.21598E-04 -0.51161E-04 2799 0.184E-02
201 T= 691. E= -.10761614E+04 F= -.10748841E+04 E0= -.10748559E+04 EK= 0.13841E+02 SP= -.15E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 707 0.8911
Information: wavefunction orthogonal band 712 0.8889
Information: wavefunction orthogonal band 723 0.8972
Information: wavefunction orthogonal band 732 0.8882
Information: wavefunction orthogonal band 735 0.8918
Information: wavefunction orthogonal band 739 0.8872
Information: wavefunction orthogonal band 743 0.8925
Information: wavefunction orthogonal band 745 0.8958
Information: wavefunction orthogonal band 664 0.8815
Information: wavefunction orthogonal band 668 0.8950
Information: wavefunction orthogonal band 687 0.8913
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107499926279E+04 -0.11514E+00 -0.14094E+00 3596 0.124E+00 0.341E-01
RMM: 2 -0.107500924551E+04 -0.99827E-02 -0.12334E-01 4133 0.346E-01 0.292E-01
RMM: 3 -0.107501098561E+04 -0.17401E-02 -0.26675E-02 4246 0.128E-01 0.231E-01
RMM: 4 -0.107501128725E+04 -0.30164E-03 -0.59282E-03 3523 0.573E-02 0.132E-01
RMM: 5 -0.107501082577E+04 0.46148E-03 -0.24691E-03 3098 0.373E-02 0.577E-02
RMM: 6 -0.107501076661E+04 0.59163E-04 -0.45555E-04 2809 0.187E-02
202 T= 691. E= -.10761684E+04 F= -.10750108E+04 E0= -.10749822E+04 EK= 0.13835E+02 SP= -.15E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 729 0.8964
Information: wavefunction orthogonal band 732 0.8966
Information: wavefunction orthogonal band 741 0.8986
Information: wavefunction orthogonal band 748 0.8970
Information: wavefunction orthogonal band 750 0.8989
Information: wavefunction orthogonal band 674 0.8858
Information: wavefunction orthogonal band 686 0.8976
Information: wavefunction orthogonal band 709 0.8837
Information: wavefunction orthogonal band 712 0.8867
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107529291087E+04 -0.28209E+00 -0.11852E+00 3602 0.116E+00 0.277E-01
RMM: 2 -0.107530262721E+04 -0.97163E-02 -0.11097E-01 4169 0.326E-01 0.246E-01
RMM: 3 -0.107530409846E+04 -0.14713E-02 -0.23226E-02 4253 0.121E-01 0.234E-01
RMM: 4 -0.107530384307E+04 0.25540E-03 -0.31314E-03 3573 0.443E-02 0.188E-01
RMM: 5 -0.107530387560E+04 -0.32537E-04 -0.53864E-03 3067 0.462E-02 0.596E-02
RMM: 6 -0.107530388399E+04 -0.83866E-05 -0.10526E-03 3160 0.268E-02 0.619E-02
RMM: 7 -0.107530375662E+04 0.12737E-03 -0.99059E-05 2014 0.121E-02 0.414E-02
RMM: 8 -0.107530380292E+04 -0.46296E-04 -0.15673E-03 2735 0.227E-02 0.381E-02
RMM: 9 -0.107530372011E+04 0.82812E-04 -0.24627E-04 2207 0.132E-02
203 T= 698. E= -.10761897E+04 F= -.10753037E+04 E0= -.10752750E+04 EK= 0.13987E+02 SP= -.15E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 743 0.8953
Information: wavefunction orthogonal band 744 0.8835
Information: wavefunction orthogonal band 657 0.8747
Information: wavefunction orthogonal band 658 0.8808
Information: wavefunction orthogonal band 659 0.8917
Information: wavefunction orthogonal band 681 0.8948
Information: wavefunction orthogonal band 685 0.8913
Information: wavefunction orthogonal band 687 0.8697
Information: wavefunction orthogonal band 708 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107547870947E+04 -0.17491E+00 -0.11772E+00 3560 0.115E+00 0.288E-01
RMM: 2 -0.107548772442E+04 -0.90150E-02 -0.10661E-01 4136 0.327E-01 0.234E-01
RMM: 3 -0.107548941976E+04 -0.16953E-02 -0.23304E-02 4250 0.121E-01 0.207E-01
RMM: 4 -0.107548920335E+04 0.21641E-03 -0.37887E-03 3623 0.474E-02 0.143E-01
RMM: 5 -0.107548918862E+04 0.14729E-04 -0.21112E-03 3016 0.333E-02 0.388E-02
RMM: 6 -0.107548923127E+04 -0.42654E-04 -0.56477E-04 3038 0.196E-02
204 T= 701. E= -.10761888E+04 F= -.10754892E+04 E0= -.10754603E+04 EK= 0.14055E+02 SP= -.15E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 671 0.8931
Information: wavefunction orthogonal band 724 0.8842
Information: wavefunction orthogonal band 726 0.8960
Information: wavefunction orthogonal band 732 0.8944
Information: wavefunction orthogonal band 661 0.8920
Information: wavefunction orthogonal band 665 0.8973
Information: wavefunction orthogonal band 688 0.8971
Information: wavefunction orthogonal band 693 0.8735
Information: wavefunction orthogonal band 713 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107555098587E+04 -0.61797E-01 -0.13786E+00 3577 0.123E+00 0.343E-01
RMM: 2 -0.107556021036E+04 -0.92245E-02 -0.12016E-01 4159 0.353E-01 0.266E-01
RMM: 3 -0.107556194308E+04 -0.17327E-02 -0.25967E-02 4314 0.130E-01 0.190E-01
RMM: 4 -0.107556239877E+04 -0.45569E-03 -0.57362E-03 3737 0.563E-02 0.133E-01
RMM: 5 -0.107556188455E+04 0.51422E-03 -0.14185E-03 3083 0.311E-02 0.447E-02
RMM: 6 -0.107556193550E+04 -0.50955E-04 -0.50465E-04 2629 0.175E-02
205 T= 699. E= -.10761837E+04 F= -.10755619E+04 E0= -.10755326E+04 EK= 0.14015E+02 SP= -.15E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 721 0.8978
Information: wavefunction orthogonal band 735 0.8850
Information: wavefunction orthogonal band 740 0.8945
Information: wavefunction orthogonal band 741 0.8946
Information: wavefunction orthogonal band 743 0.8902
Information: wavefunction orthogonal band 747 0.8809
Information: wavefunction orthogonal band 666 0.8783
Information: wavefunction orthogonal band 667 0.8750
Information: wavefunction orthogonal band 668 0.8806
Information: wavefunction orthogonal band 669 0.8778
Information: wavefunction orthogonal band 670 0.8959
Information: wavefunction orthogonal band 671 0.8736
Information: wavefunction orthogonal band 672 0.8556
Information: wavefunction orthogonal band 673 0.8980
Information: wavefunction orthogonal band 675 0.8946
Information: wavefunction orthogonal band 677 0.8894
Information: wavefunction orthogonal band 700 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107557915144E+04 -0.17267E-01 -0.12383E+00 3713 0.119E+00 0.273E-01
RMM: 2 -0.107558897742E+04 -0.98260E-02 -0.11496E-01 4158 0.332E-01 0.227E-01
RMM: 3 -0.107559090192E+04 -0.19245E-02 -0.25083E-02 4242 0.123E-01 0.190E-01
RMM: 4 -0.107559099674E+04 -0.94813E-04 -0.41635E-03 3641 0.503E-02 0.122E-01
RMM: 5 -0.107559092173E+04 0.75007E-04 -0.14827E-03 3121 0.311E-02 0.355E-02
RMM: 6 -0.107559096375E+04 -0.42023E-04 -0.39023E-04 2681 0.173E-02
206 T= 694. E= -.10761973E+04 F= -.10755910E+04 E0= -.10755614E+04 EK= 0.13914E+02 SP= -.15E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 672 0.8890
Information: wavefunction orthogonal band 674 0.8999
Information: wavefunction orthogonal band 676 0.8894
Information: wavefunction orthogonal band 713 0.8966
Information: wavefunction orthogonal band 714 0.8997
Information: wavefunction orthogonal band 731 0.8999
Information: wavefunction orthogonal band 737 0.8720
Information: wavefunction orthogonal band 738 0.8950
Information: wavefunction orthogonal band 742 0.8806
Information: wavefunction orthogonal band 744 0.8852
Information: wavefunction orthogonal band 745 0.8787
Information: wavefunction orthogonal band 746 0.8748
Information: wavefunction orthogonal band 747 0.8923
Information: wavefunction orthogonal band 750 0.8890
Information: wavefunction orthogonal band 752 0.8895
Information: wavefunction orthogonal band 754 0.8920
Information: wavefunction orthogonal band 756 0.8956
Information: wavefunction orthogonal band 757 0.8972
Information: wavefunction orthogonal band 655 0.8697
Information: wavefunction orthogonal band 656 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107547362720E+04 0.11729E+00 -0.13349E+00 3627 0.118E+00 0.298E-01
RMM: 2 -0.107548288680E+04 -0.92596E-02 -0.11391E-01 4152 0.331E-01 0.242E-01
RMM: 3 -0.107548459447E+04 -0.17077E-02 -0.24937E-02 4206 0.123E-01 0.190E-01
RMM: 4 -0.107548465151E+04 -0.57040E-04 -0.49747E-03 3529 0.532E-02 0.113E-01
RMM: 5 -0.107548449742E+04 0.15409E-03 -0.10972E-03 3140 0.290E-02 0.417E-02
RMM: 6 -0.107548452602E+04 -0.28600E-04 -0.24290E-04 2224 0.157E-02
207 T= 684. E= -.10761857E+04 F= -.10754845E+04 E0= -.10754548E+04 EK= 0.13709E+02 SP= -.14E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 679 0.8970
Information: wavefunction orthogonal band 680 0.8720
Information: wavefunction orthogonal band 682 0.8996
Information: wavefunction orthogonal band 700 0.8997
Information: wavefunction orthogonal band 657 0.8543
Information: wavefunction orthogonal band 659 0.8936
Information: wavefunction orthogonal band 660 0.8803
Information: wavefunction orthogonal band 686 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107543317885E+04 0.51319E-01 -0.16384E+00 3566 0.128E+00 0.413E-01
RMM: 2 -0.107544222227E+04 -0.90434E-02 -0.12925E-01 4138 0.358E-01 0.325E-01
RMM: 3 -0.107544389073E+04 -0.16685E-02 -0.28596E-02 4223 0.134E-01 0.215E-01
RMM: 4 -0.107544405047E+04 -0.15974E-03 -0.76307E-03 3629 0.618E-02 0.124E-01
RMM: 5 -0.107544355291E+04 0.49756E-03 -0.10928E-03 3132 0.292E-02 0.583E-02
RMM: 6 -0.107544362741E+04 -0.74499E-04 -0.59592E-04 2756 0.187E-02
208 T= 678. E= -.10761729E+04 F= -.10754436E+04 E0= -.10754138E+04 EK= 0.13581E+02 SP= -.14E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 686 0.8897
Information: wavefunction orthogonal band 699 0.8972
Information: wavefunction orthogonal band 708 0.8979
Information: wavefunction orthogonal band 720 0.8882
Information: wavefunction orthogonal band 729 0.8800
Information: wavefunction orthogonal band 667 0.8957
Information: wavefunction orthogonal band 684 0.8934
Information: wavefunction orthogonal band 691 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107564118187E+04 -0.19763E+00 -0.12913E+00 3609 0.118E+00 0.323E-01
RMM: 2 -0.107564976035E+04 -0.85785E-02 -0.11094E-01 4146 0.327E-01 0.257E-01
RMM: 3 -0.107565148265E+04 -0.17223E-02 -0.25121E-02 4201 0.123E-01 0.174E-01
RMM: 4 -0.107565204138E+04 -0.55873E-03 -0.54686E-03 3618 0.525E-02 0.119E-01
RMM: 5 -0.107565151093E+04 0.53045E-03 -0.10335E-03 3013 0.272E-02 0.435E-02
RMM: 6 -0.107565155389E+04 -0.42958E-04 -0.45727E-04 2374 0.162E-02
209 T= 683. E= -.10761959E+04 F= -.10756516E+04 E0= -.10756215E+04 EK= 0.13678E+02 SP= -.14E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 740 0.8951
Information: wavefunction orthogonal band 741 0.8832
Information: wavefunction orthogonal band 742 0.8935
Information: wavefunction orthogonal band 743 0.8898
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107582156442E+04 -0.17005E+00 -0.14446E+00 3577 0.124E+00 0.366E-01
RMM: 2 -0.107583133525E+04 -0.97708E-02 -0.12443E-01 4147 0.339E-01 0.304E-01
RMM: 3 -0.107583292094E+04 -0.15857E-02 -0.27717E-02 4258 0.128E-01 0.231E-01
RMM: 4 -0.107583304131E+04 -0.12037E-03 -0.61706E-03 3511 0.584E-02 0.133E-01
RMM: 5 -0.107583266039E+04 0.38091E-03 -0.16359E-03 3195 0.325E-02 0.568E-02
RMM: 6 -0.107583267776E+04 -0.17366E-04 -0.40277E-04 2578 0.174E-02
210 T= 687. E= -.10762154E+04 F= -.10758327E+04 E0= -.10758026E+04 EK= 0.13761E+02 SP= -.14E+02 SK= 0.85E-02
Information: wavefunction orthogonal band 691 0.8808
Information: wavefunction orthogonal band 722 0.8986
Information: wavefunction orthogonal band 728 0.8869
Information: wavefunction orthogonal band 733 0.8867
Information: wavefunction orthogonal band 735 0.8981
Information: wavefunction orthogonal band 736 0.8975
Information: wavefunction orthogonal band 744 0.8984
Information: wavefunction orthogonal band 746 0.8877
Information: wavefunction orthogonal band 747 0.8943
Information: wavefunction orthogonal band 748 0.8803
Information: wavefunction orthogonal band 749 0.8853
Information: wavefunction orthogonal band 656 0.8949
Information: wavefunction orthogonal band 666 0.8763
Information: wavefunction orthogonal band 669 0.8870
Information: wavefunction orthogonal band 670 0.8998
Information: wavefunction orthogonal band 677 0.8907
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107568957604E+04 0.14308E+00 -0.14346E+00 3568 0.125E+00 0.343E-01
RMM: 2 -0.107569933480E+04 -0.97588E-02 -0.12107E-01 4151 0.343E-01 0.288E-01
RMM: 3 -0.107570101490E+04 -0.16801E-02 -0.27046E-02 4273 0.129E-01 0.238E-01
RMM: 4 -0.107570086515E+04 0.14975E-03 -0.54305E-03 3575 0.561E-02 0.141E-01
RMM: 5 -0.107570071394E+04 0.15121E-03 -0.25537E-03 3051 0.371E-02 0.551E-02
RMM: 6 -0.107570065962E+04 0.54323E-04 -0.34281E-04 2531 0.185E-02
211 T= 677. E= -.10762152E+04 F= -.10757007E+04 E0= -.10756702E+04 EK= 0.13559E+02 SP= -.14E+02 SK= 0.63E-02
Information: wavefunction orthogonal band 687 0.8985
Information: wavefunction orthogonal band 739 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107524919375E+04 0.45152E+00 -0.13752E+00 3541 0.124E+00 0.297E-01
RMM: 2 -0.107525882755E+04 -0.96338E-02 -0.11645E-01 4160 0.347E-01 0.251E-01
RMM: 3 -0.107526065545E+04 -0.18279E-02 -0.26542E-02 4291 0.129E-01 0.228E-01
RMM: 4 -0.107526036195E+04 0.29350E-03 -0.41975E-03 3636 0.507E-02 0.150E-01
RMM: 5 -0.107526040382E+04 -0.41870E-04 -0.25641E-03 3036 0.356E-02 0.433E-02
RMM: 6 -0.107526042736E+04 -0.23546E-04 -0.69683E-04 3018 0.204E-02
212 T= 653. E= -.10761869E+04 F= -.10752604E+04 E0= -.10752299E+04 EK= 0.13091E+02 SP= -.14E+02 SK= 0.32E-02
Information: wavefunction orthogonal band 715 0.8922
Information: wavefunction orthogonal band 662 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107489612823E+04 0.36428E+00 -0.15256E+00 3569 0.129E+00 0.361E-01
RMM: 2 -0.107490652081E+04 -0.10393E-01 -0.13087E-01 4170 0.359E-01 0.304E-01
RMM: 3 -0.107490833928E+04 -0.18185E-02 -0.29084E-02 4303 0.134E-01 0.273E-01
RMM: 4 -0.107490775538E+04 0.58390E-03 -0.51385E-03 3546 0.557E-02 0.158E-01
RMM: 5 -0.107490780476E+04 -0.49381E-04 -0.23046E-03 3042 0.353E-02 0.484E-02
RMM: 6 -0.107490785942E+04 -0.54659E-04 -0.62532E-04 2915 0.196E-02
213 T= 635. E= -.10761602E+04 F= -.10749079E+04 E0= -.10748768E+04 EK= 0.12732E+02 SP= -.14E+02 SK= 0.49E-03
Information: wavefunction orthogonal band 700 0.8894
Information: wavefunction orthogonal band 722 0.8961
Information: wavefunction orthogonal band 742 0.8922
Information: wavefunction orthogonal band 744 0.8881
Information: wavefunction orthogonal band 746 0.8991
Information: wavefunction orthogonal band 747 0.8915
Information: wavefunction orthogonal band 748 0.8873
Information: wavefunction orthogonal band 657 0.8640
Information: wavefunction orthogonal band 658 0.8684
Information: wavefunction orthogonal band 659 0.8971
Information: wavefunction orthogonal band 666 0.8827
Information: wavefunction orthogonal band 670 0.8744
Information: wavefunction orthogonal band 673 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107499850826E+04 -0.90704E-01 -0.12002E+00 3620 0.115E+00 0.308E-01
RMM: 2 -0.107500823734E+04 -0.97291E-02 -0.11387E-01 4186 0.321E-01 0.259E-01
RMM: 3 -0.107500987644E+04 -0.16391E-02 -0.23439E-02 4309 0.120E-01 0.221E-01
RMM: 4 -0.107500971968E+04 0.15676E-03 -0.37682E-03 3519 0.496E-02 0.142E-01
RMM: 5 -0.107500967179E+04 0.47891E-04 -0.22949E-03 3091 0.361E-02 0.485E-02
RMM: 6 -0.107500965802E+04 0.13773E-04 -0.42963E-04 2855 0.198E-02
214 T= 640. E= -.10761741E+04 F= -.10750097E+04 E0= -.10749786E+04 EK= 0.12819E+02 SP= -.14E+02 SK= 0.28E-03
Information: wavefunction orthogonal band 693 0.8986
Information: wavefunction orthogonal band 698 0.8806
Information: wavefunction orthogonal band 703 0.8742
Information: wavefunction orthogonal band 710 0.8999
Information: wavefunction orthogonal band 711 0.8994
Information: wavefunction orthogonal band 716 0.8860
Information: wavefunction orthogonal band 720 0.8939
Information: wavefunction orthogonal band 724 0.8516
Information: wavefunction orthogonal band 725 0.8994
Information: wavefunction orthogonal band 727 0.8785
Information: wavefunction orthogonal band 729 0.8920
Information: wavefunction orthogonal band 732 0.8783
Information: wavefunction orthogonal band 734 0.8924
Information: wavefunction orthogonal band 735 0.8885
Information: wavefunction orthogonal band 737 0.8932
Information: wavefunction orthogonal band 739 0.8912
Information: wavefunction orthogonal band 740 0.8981
Information: wavefunction orthogonal band 741 0.8684
Information: wavefunction orthogonal band 743 0.8922
Information: wavefunction orthogonal band 750 0.8908
Information: wavefunction orthogonal band 662 0.8824
Information: wavefunction orthogonal band 675 0.8662
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107539132645E+04 -0.38165E+00 -0.98169E-01 3597 0.105E+00 0.292E-01
RMM: 2 -0.107539877827E+04 -0.74518E-02 -0.90373E-02 4154 0.295E-01 0.237E-01
RMM: 3 -0.107540032817E+04 -0.15499E-02 -0.21266E-02 4286 0.113E-01 0.195E-01
RMM: 4 -0.107540019870E+04 0.12947E-03 -0.34691E-03 3476 0.470E-02 0.112E-01
RMM: 5 -0.107540016930E+04 0.29401E-04 -0.14578E-03 3036 0.298E-02 0.358E-02
RMM: 6 -0.107540019698E+04 -0.27673E-04 -0.36648E-04 2329 0.163E-02
215 T= 659. E= -.10762034E+04 F= -.10754002E+04 E0= -.10753689E+04 EK= 0.13207E+02 SP= -.14E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 753 0.8952
Information: wavefunction orthogonal band 754 0.8806
Information: wavefunction orthogonal band 655 0.8929
Information: wavefunction orthogonal band 663 0.8928
Information: wavefunction orthogonal band 674 0.8849
Information: wavefunction orthogonal band 676 0.8878
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107566579025E+04 -0.26562E+00 -0.10946E+00 3518 0.111E+00 0.297E-01
RMM: 2 -0.107567372877E+04 -0.79385E-02 -0.95317E-02 4161 0.309E-01 0.249E-01
RMM: 3 -0.107567512157E+04 -0.13928E-02 -0.20928E-02 4256 0.115E-01 0.215E-01
RMM: 4 -0.107567484300E+04 0.27857E-03 -0.41990E-03 3493 0.481E-02 0.130E-01
RMM: 5 -0.107567491827E+04 -0.75271E-04 -0.28649E-03 3020 0.355E-02 0.521E-02
RMM: 6 -0.107567490464E+04 0.13625E-04 -0.63010E-04 2809 0.198E-02
216 T= 675. E= -.10762150E+04 F= -.10756749E+04 E0= -.10756435E+04 EK= 0.13519E+02 SP= -.14E+02 SK= 0.49E-02
Information: wavefunction orthogonal band 742 0.8801
Information: wavefunction orthogonal band 743 0.8873
Information: wavefunction orthogonal band 664 0.8964
Information: wavefunction orthogonal band 673 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107565980778E+04 0.15110E-01 -0.12774E+00 3508 0.119E+00 0.283E-01
RMM: 2 -0.107566866448E+04 -0.88567E-02 -0.10782E-01 4158 0.334E-01 0.241E-01
RMM: 3 -0.107567019351E+04 -0.15290E-02 -0.22555E-02 4305 0.122E-01 0.209E-01
RMM: 4 -0.107567006323E+04 0.13028E-03 -0.43126E-03 3578 0.500E-02 0.141E-01
RMM: 5 -0.107567000857E+04 0.54665E-04 -0.27694E-03 3055 0.370E-02 0.482E-02
RMM: 6 -0.107567002486E+04 -0.16298E-04 -0.62784E-04 2979 0.204E-02
217 T= 678. E= -.10762092E+04 F= -.10756700E+04 E0= -.10756383E+04 EK= 0.13583E+02 SP= -.14E+02 SK= 0.73E-02
Information: wavefunction orthogonal band 746 0.8999
Information: wavefunction orthogonal band 670 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107551054106E+04 0.15947E+00 -0.12927E+00 3545 0.121E+00 0.263E-01
RMM: 2 -0.107551951060E+04 -0.89695E-02 -0.10803E-01 4147 0.344E-01 0.211E-01
RMM: 3 -0.107552130927E+04 -0.17987E-02 -0.22747E-02 4269 0.126E-01 0.174E-01
RMM: 4 -0.107552144822E+04 -0.13895E-03 -0.43683E-03 3648 0.515E-02 0.117E-01
RMM: 5 -0.107552135295E+04 0.95270E-04 -0.13529E-03 3074 0.310E-02 0.334E-02
RMM: 6 -0.107552139972E+04 -0.46766E-04 -0.50083E-04 2685 0.175E-02
218 T= 675. E= -.10761879E+04 F= -.10755214E+04 E0= -.10754896E+04 EK= 0.13530E+02 SP= -.14E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 694 0.8982
Information: wavefunction orthogonal band 701 0.8772
Information: wavefunction orthogonal band 706 0.8954
Information: wavefunction orthogonal band 739 0.8929
Information: wavefunction orthogonal band 743 0.8669
Information: wavefunction orthogonal band 663 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107558138295E+04 -0.60030E-01 -0.15422E+00 3578 0.126E+00 0.403E-01
RMM: 2 -0.107559064390E+04 -0.92610E-02 -0.12541E-01 4144 0.351E-01 0.315E-01
RMM: 3 -0.107559230930E+04 -0.16654E-02 -0.26757E-02 4264 0.133E-01 0.205E-01
RMM: 4 -0.107559267136E+04 -0.36206E-03 -0.69452E-03 3692 0.613E-02 0.116E-01
RMM: 5 -0.107559222079E+04 0.45058E-03 -0.12619E-03 3043 0.289E-02 0.535E-02
RMM: 6 -0.107559229328E+04 -0.72491E-04 -0.69021E-04 2636 0.184E-02
219 T= 684. E= -.10761805E+04 F= -.10755923E+04 E0= -.10755600E+04 EK= 0.13696E+02 SP= -.14E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 707 0.8879
Information: wavefunction orthogonal band 713 0.8874
Information: wavefunction orthogonal band 715 0.8918
Information: wavefunction orthogonal band 727 0.8924
Information: wavefunction orthogonal band 732 0.8988
Information: wavefunction orthogonal band 733 0.8782
Information: wavefunction orthogonal band 737 0.8991
Information: wavefunction orthogonal band 741 0.8990
Information: wavefunction orthogonal band 742 0.8897
Information: wavefunction orthogonal band 746 0.8625
Information: wavefunction orthogonal band 747 0.8953
Information: wavefunction orthogonal band 655 0.8905
Information: wavefunction orthogonal band 670 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107599465796E+04 -0.40244E+00 -0.10894E+00 3630 0.111E+00 0.311E-01
RMM: 2 -0.107600259049E+04 -0.79325E-02 -0.10223E-01 4152 0.305E-01 0.260E-01
RMM: 3 -0.107600379471E+04 -0.12042E-02 -0.22959E-02 4175 0.115E-01 0.169E-01
RMM: 4 -0.107600439697E+04 -0.60226E-03 -0.51047E-03 3547 0.508E-02 0.111E-01
RMM: 5 -0.107600388679E+04 0.51018E-03 -0.12248E-03 2960 0.264E-02 0.532E-02
RMM: 6 -0.107600393877E+04 -0.51982E-04 -0.59671E-04 2491 0.166E-02
220 T= 707. E= -.10762182E+04 F= -.10760039E+04 E0= -.10759711E+04 EK= 0.14170E+02 SP= -.14E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 718 0.8934
Information: wavefunction orthogonal band 721 0.8877
Information: wavefunction orthogonal band 722 0.8945
Information: wavefunction orthogonal band 725 0.8916
Information: wavefunction orthogonal band 730 0.8741
Information: wavefunction orthogonal band 733 0.8873
Information: wavefunction orthogonal band 736 0.8854
Information: wavefunction orthogonal band 737 0.8888
Information: wavefunction orthogonal band 742 0.8776
Information: wavefunction orthogonal band 744 0.8923
Information: wavefunction orthogonal band 745 0.8685
Information: wavefunction orthogonal band 750 0.8785
Information: wavefunction orthogonal band 751 0.8899
Information: wavefunction orthogonal band 657 0.8580
Information: wavefunction orthogonal band 658 0.8710
Information: wavefunction orthogonal band 659 0.8852
Information: wavefunction orthogonal band 662 0.8803
Information: wavefunction orthogonal band 664 0.8973
Information: wavefunction orthogonal band 668 0.8803
Information: wavefunction orthogonal band 683 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107628019233E+04 -0.27631E+00 -0.11527E+00 3570 0.111E+00 0.347E-01
RMM: 2 -0.107628789444E+04 -0.77021E-02 -0.10075E-01 4134 0.301E-01 0.280E-01
RMM: 3 -0.107628905293E+04 -0.11585E-02 -0.22772E-02 4158 0.114E-01 0.174E-01
RMM: 4 -0.107628951196E+04 -0.45904E-03 -0.54577E-03 3500 0.526E-02 0.108E-01
RMM: 5 -0.107628903695E+04 0.47501E-03 -0.94511E-04 2992 0.265E-02 0.512E-02
RMM: 6 -0.107628909970E+04 -0.62745E-04 -0.56415E-04 2506 0.163E-02
221 T= 725. E= -.10762435E+04 F= -.10762891E+04 E0= -.10762562E+04 EK= 0.14530E+02 SP= -.14E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 704 0.8935
Information: wavefunction orthogonal band 742 0.8936
Information: wavefunction orthogonal band 683 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107606880112E+04 0.22024E+00 -0.13494E+00 3523 0.121E+00 0.359E-01
RMM: 2 -0.107607732573E+04 -0.85246E-02 -0.11239E-01 4142 0.328E-01 0.292E-01
RMM: 3 -0.107607869129E+04 -0.13656E-02 -0.25704E-02 4251 0.124E-01 0.207E-01
RMM: 4 -0.107607898961E+04 -0.29833E-03 -0.60401E-03 3537 0.567E-02 0.127E-01
RMM: 5 -0.107607851917E+04 0.47044E-03 -0.15126E-03 3119 0.311E-02 0.542E-02
RMM: 6 -0.107607856291E+04 -0.43740E-04 -0.60034E-04 2503 0.171E-02
222 T= 719. E= -.10762402E+04 F= -.10760786E+04 E0= -.10760461E+04 EK= 0.14413E+02 SP= -.15E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 674 0.8922
Information: wavefunction orthogonal band 688 0.8926
Information: wavefunction orthogonal band 741 0.8924
Information: wavefunction orthogonal band 742 0.8785
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107542381874E+04 0.65470E+00 -0.12977E+00 3543 0.122E+00 0.297E-01
RMM: 2 -0.107543279739E+04 -0.89786E-02 -0.11063E-01 4134 0.345E-01 0.242E-01
RMM: 3 -0.107543470913E+04 -0.19117E-02 -0.25897E-02 4313 0.128E-01 0.188E-01
RMM: 4 -0.107543497459E+04 -0.26546E-03 -0.51105E-03 3666 0.540E-02 0.113E-01
RMM: 5 -0.107543474292E+04 0.23166E-03 -0.17064E-03 3072 0.309E-02 0.383E-02
RMM: 6 -0.107543477781E+04 -0.34885E-04 -0.68893E-04 2394 0.167E-02
223 T= 693. E= -.10762030E+04 F= -.10754348E+04 E0= -.10754020E+04 EK= 0.13887E+02 SP= -.15E+02 SK= 0.97E-02
Information: wavefunction orthogonal band 697 0.8881
Information: wavefunction orthogonal band 743 0.8882
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107487904016E+04 0.55570E+00 -0.16005E+00 3540 0.133E+00 0.395E-01
RMM: 2 -0.107488860215E+04 -0.95620E-02 -0.12974E-01 4141 0.372E-01 0.320E-01
RMM: 3 -0.107489064171E+04 -0.20396E-02 -0.30806E-02 4356 0.142E-01 0.243E-01
RMM: 4 -0.107489050107E+04 0.14064E-03 -0.67671E-03 3678 0.632E-02 0.127E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 5 -0.107489027108E+04 0.22999E-03 -0.14806E-03 3241 0.311E-02 0.563E-02
RMM: 6 -0.107489032598E+04 -0.54905E-04 -0.70163E-04 2562 0.184E-02
224 T= 672. E= -.10761706E+04 F= -.10748903E+04 E0= -.10748570E+04 EK= 0.13456E+02 SP= -.15E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 705 0.8885
Information: wavefunction orthogonal band 729 0.8997
Information: wavefunction orthogonal band 740 0.8936
Information: wavefunction orthogonal band 742 0.8788
Information: wavefunction orthogonal band 745 0.8966
Information: wavefunction orthogonal band 746 0.8869
Information: wavefunction orthogonal band 755 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107485504968E+04 0.35221E-01 -0.13200E+00 3644 0.123E+00 0.326E-01
RMM: 2 -0.107486400915E+04 -0.89595E-02 -0.11215E-01 4164 0.330E-01 0.273E-01
RMM: 3 -0.107486576825E+04 -0.17591E-02 -0.25657E-02 4250 0.124E-01 0.213E-01
RMM: 4 -0.107486590804E+04 -0.13979E-03 -0.56957E-03 3568 0.549E-02 0.121E-01
RMM: 5 -0.107486572383E+04 0.18420E-03 -0.17941E-03 3167 0.312E-02 0.465E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 6 -0.107486575506E+04 -0.31228E-04 -0.70436E-04 2511 0.172E-02
225 T= 674. E= -.10761926E+04 F= -.10748658E+04 E0= -.10748318E+04 EK= 0.13506E+02 SP= -.15E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 708 0.8997
Information: wavefunction orthogonal band 714 0.8935
Information: wavefunction orthogonal band 715 0.8796
Information: wavefunction orthogonal band 717 0.8854
Information: wavefunction orthogonal band 729 0.8996
Information: wavefunction orthogonal band 732 0.8976
Information: wavefunction orthogonal band 733 0.8909
Information: wavefunction orthogonal band 737 0.8921
Information: wavefunction orthogonal band 738 0.8976
Information: wavefunction orthogonal band 749 0.8801
Information: wavefunction orthogonal band 750 0.8726
Information: wavefunction orthogonal band 751 0.8935
Information: wavefunction orthogonal band 754 0.8999
Information: wavefunction orthogonal band 756 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107507203055E+04 -0.20631E+00 -0.11759E+00 3643 0.114E+00 0.284E-01
RMM: 2 -0.107508034941E+04 -0.83189E-02 -0.10218E-01 4174 0.311E-01 0.230E-01
RMM: 3 -0.107508202105E+04 -0.16716E-02 -0.23348E-02 4242 0.117E-01 0.170E-01
RMM: 4 -0.107508237269E+04 -0.35164E-03 -0.54288E-03 3555 0.515E-02 0.100E-01
RMM: 5 -0.107508225600E+04 0.11668E-03 -0.19431E-03 3130 0.276E-02 0.378E-02
RMM: 6 -0.107508233806E+04 -0.82051E-04 -0.10008E-03 2213 0.158E-02 0.182E-02
RMM: 7 -0.107508240373E+04 -0.65677E-04 -0.68003E-04 1921 0.121E-02
226 T= 689. E= -.10762178E+04 F= -.10750824E+04 E0= -.10750488E+04 EK= 0.13808E+02 SP= -.15E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 682 0.8961
Information: wavefunction orthogonal band 687 0.8971
Information: wavefunction orthogonal band 722 0.8847
Information: wavefunction orthogonal band 728 0.8777
Information: wavefunction orthogonal band 735 0.8977
Information: wavefunction orthogonal band 741 0.8738
Information: wavefunction orthogonal band 742 0.8573
Information: wavefunction orthogonal band 655 0.8796
Information: wavefunction orthogonal band 656 0.8937
Information: wavefunction orthogonal band 659 0.8571
Information: wavefunction orthogonal band 664 0.8906
Information: wavefunction orthogonal band 683 0.8355
Information: wavefunction orthogonal band 688 0.8901
Information: wavefunction orthogonal band 692 0.8836
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107516278568E+04 -0.80448E-01 -0.12920E+00 3538 0.120E+00 0.290E-01
RMM: 2 -0.107517150113E+04 -0.87154E-02 -0.10823E-01 4167 0.332E-01 0.245E-01
RMM: 3 -0.107517307152E+04 -0.15704E-02 -0.23574E-02 4325 0.122E-01 0.208E-01
RMM: 4 -0.107517306834E+04 0.31775E-05 -0.56771E-03 3650 0.515E-02 0.135E-01
RMM: 5 -0.107517306440E+04 0.39386E-05 -0.34627E-03 3074 0.359E-02 0.457E-02
RMM: 6 -0.107517314197E+04 -0.77572E-04 -0.12508E-03 2682 0.196E-02 0.343E-02
RMM: 7 -0.107517319667E+04 -0.54696E-04 -0.93207E-04 2106 0.127E-02
227 T= 700. E= -.10762188E+04 F= -.10751732E+04 E0= -.10751396E+04 EK= 0.14017E+02 SP= -.15E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 743 0.8703
Information: wavefunction orthogonal band 682 0.8479
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107508758727E+04 0.85555E-01 -0.13120E+00 3531 0.123E+00 0.283E-01
RMM: 2 -0.107509650032E+04 -0.89131E-02 -0.11190E-01 4153 0.346E-01 0.239E-01
RMM: 3 -0.107509785302E+04 -0.13527E-02 -0.22779E-02 4312 0.125E-01 0.188E-01
RMM: 4 -0.107509818157E+04 -0.32855E-03 -0.66476E-03 3669 0.565E-02 0.115E-01
RMM: 5 -0.107509793260E+04 0.24897E-03 -0.26124E-03 3150 0.335E-02 0.472E-02
RMM: 6 -0.107509797408E+04 -0.41479E-04 -0.10823E-03 2585 0.180E-02 0.303E-02
RMM: 7 -0.107509805210E+04 -0.78021E-04 -0.92166E-04 2389 0.148E-02
228 T= 702. E= -.10762161E+04 F= -.10750981E+04 E0= -.10750640E+04 EK= 0.14067E+02 SP= -.15E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 739 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107491435895E+04 0.18362E+00 -0.11432E+00 3533 0.117E+00 0.248E-01
RMM: 2 -0.107492296951E+04 -0.86106E-02 -0.10242E-01 4142 0.335E-01 0.191E-01
RMM: 3 -0.107492479306E+04 -0.18236E-02 -0.22719E-02 4295 0.123E-01 0.148E-01
RMM: 4 -0.107492527153E+04 -0.47847E-03 -0.54698E-03 3782 0.519E-02 0.107E-01
RMM: 5 -0.107492509241E+04 0.17911E-03 -0.19576E-03 3075 0.282E-02 0.337E-02
RMM: 6 -0.107492517737E+04 -0.84962E-04 -0.98669E-04 2356 0.165E-02
229 T= 700. E= -.10762147E+04 F= -.10749252E+04 E0= -.10748908E+04 EK= 0.14019E+02 SP= -.15E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 676 0.8905
Information: wavefunction orthogonal band 679 0.8890
Information: wavefunction orthogonal band 682 0.8933
Information: wavefunction orthogonal band 690 0.8975
Information: wavefunction orthogonal band 695 0.8910
Information: wavefunction orthogonal band 746 0.8980
Information: wavefunction orthogonal band 686 0.8944
Information: wavefunction orthogonal band 693 0.8978
Information: wavefunction orthogonal band 695 0.8067
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107476195404E+04 0.16314E+00 -0.13479E+00 3519 0.123E+00 0.300E-01
RMM: 2 -0.107477096020E+04 -0.90062E-02 -0.11505E-01 4142 0.349E-01 0.247E-01
RMM: 3 -0.107477272464E+04 -0.17644E-02 -0.26624E-02 4313 0.128E-01 0.185E-01
RMM: 4 -0.107477323395E+04 -0.50931E-03 -0.66012E-03 3723 0.574E-02 0.110E-01
RMM: 5 -0.107477302509E+04 0.20886E-03 -0.26995E-03 3146 0.309E-02 0.487E-02
RMM: 6 -0.107477312266E+04 -0.97569E-04 -0.13669E-03 2394 0.179E-02 0.288E-02
RMM: 7 -0.107477321806E+04 -0.95401E-04 -0.11204E-03 2043 0.134E-02 0.181E-02
RMM: 8 -0.107477328936E+04 -0.71305E-04 -0.84094E-04 1946 0.119E-02
230 T= 699. E= -.10761934E+04 F= -.10747733E+04 E0= -.10747394E+04 EK= 0.14012E+02 SP= -.15E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 681 0.8898
Information: wavefunction orthogonal band 685 0.8840
Information: wavefunction orthogonal band 694 0.8986
Information: wavefunction orthogonal band 697 0.8885
Information: wavefunction orthogonal band 718 0.8952
Information: wavefunction orthogonal band 727 0.8955
Information: wavefunction orthogonal band 728 0.8927
Information: wavefunction orthogonal band 736 0.8889
Information: wavefunction orthogonal band 737 0.8987
Information: wavefunction orthogonal band 738 0.8917
Information: wavefunction orthogonal band 742 0.8753
Information: wavefunction orthogonal band 745 0.8999
Information: wavefunction orthogonal band 659 0.8986
Information: wavefunction orthogonal band 685 0.8651
Information: wavefunction orthogonal band 689 0.8960
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107495045880E+04 -0.17724E+00 -0.15035E+00 3578 0.126E+00 0.430E-01
RMM: 2 -0.107495911089E+04 -0.86521E-02 -0.12354E-01 4123 0.339E-01 0.337E-01
RMM: 3 -0.107496029711E+04 -0.11862E-02 -0.29465E-02 4279 0.130E-01 0.189E-01
RMM: 4 -0.107496107276E+04 -0.77565E-03 -0.78754E-03 3749 0.593E-02 0.131E-01
RMM: 5 -0.107496051343E+04 0.55933E-03 -0.21351E-03 3007 0.286E-02 0.697E-02
RMM: 6 -0.107496069043E+04 -0.17700E-03 -0.17043E-03 2883 0.198E-02 0.290E-02
RMM: 7 -0.107496074413E+04 -0.53700E-04 -0.11103E-03 2085 0.129E-02 0.151E-02
RMM: 8 -0.107496082172E+04 -0.77589E-04 -0.92395E-04 1879 0.104E-02
231 T= 715. E= -.10762051E+04 F= -.10749608E+04 E0= -.10749271E+04 EK= 0.14316E+02 SP= -.16E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 704 0.8975
Information: wavefunction orthogonal band 718 0.8744
Information: wavefunction orthogonal band 731 0.8946
Information: wavefunction orthogonal band 734 0.8965
Information: wavefunction orthogonal band 741 0.8827
Information: wavefunction orthogonal band 743 0.8681
Information: wavefunction orthogonal band 747 0.8884
Information: wavefunction orthogonal band 751 0.8947
Information: wavefunction orthogonal band 752 0.8944
Information: wavefunction orthogonal band 753 0.8958
Information: wavefunction orthogonal band 655 0.8814
Information: wavefunction orthogonal band 656 0.8680
Information: wavefunction orthogonal band 676 0.8674
Information: wavefunction orthogonal band 693 0.8932
Information: wavefunction orthogonal band 706 0.8692
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107534482379E+04 -0.38408E+00 -0.10135E+00 3584 0.107E+00 0.287E-01
RMM: 2 -0.107535299853E+04 -0.81747E-02 -0.93971E-02 4133 0.293E-01 0.238E-01
RMM: 3 -0.107535455865E+04 -0.15601E-02 -0.22744E-02 4242 0.109E-01 0.158E-01
RMM: 4 -0.107535511731E+04 -0.55866E-03 -0.53478E-03 3577 0.472E-02 0.875E-02
RMM: 5 -0.107535498536E+04 0.13195E-03 -0.24159E-03 2904 0.254E-02 0.414E-02
RMM: 6 -0.107535510163E+04 -0.11627E-03 -0.15683E-03 2197 0.157E-02 0.171E-02
RMM: 7 -0.107535523373E+04 -0.13210E-03 -0.14140E-03 2033 0.140E-02 0.945E-03
RMM: 8 -0.107535534631E+04 -0.11259E-03 -0.11651E-03 1886 0.106E-02 0.601E-03
RMM: 9 -0.107535544857E+04 -0.10226E-03 -0.10594E-03 1757 0.107E-02 0.355E-03
RMM: 10 -0.107535554077E+04 -0.92199E-04 -0.98434E-04 1953 0.146E-02
232 T= 738. E= -.10762458E+04 F= -.10753555E+04 E0= -.10753212E+04 EK= 0.14795E+02 SP= -.16E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 688 0.8991
Information: wavefunction orthogonal band 695 0.8908
Information: wavefunction orthogonal band 697 0.8953
Information: wavefunction orthogonal band 707 0.8906
Information: wavefunction orthogonal band 719 0.8890
Information: wavefunction orthogonal band 723 0.8993
Information: wavefunction orthogonal band 727 0.8918
Information: wavefunction orthogonal band 739 0.8846
Information: wavefunction orthogonal band 657 0.8931
Information: wavefunction orthogonal band 662 0.8877
Information: wavefunction orthogonal band 665 0.8841
Information: wavefunction orthogonal band 672 0.8402
Information: wavefunction orthogonal band 680 0.8979
Information: wavefunction orthogonal band 682 0.8394
Information: wavefunction orthogonal band 683 0.8812
Information: wavefunction orthogonal band 684 0.8909
Information: wavefunction orthogonal band 697 0.8552
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107541753963E+04 -0.62091E-01 -0.14875E+00 3515 0.122E+00 0.408E-01
RMM: 2 -0.107542666587E+04 -0.91262E-02 -0.12282E-01 4121 0.325E-01 0.335E-01
RMM: 3 -0.107542786283E+04 -0.11970E-02 -0.29722E-02 4178 0.124E-01 0.201E-01
RMM: 4 -0.107542839746E+04 -0.53462E-03 -0.72501E-03 3590 0.547E-02 0.994E-02
RMM: 5 -0.107542838199E+04 0.15467E-04 -0.28757E-03 3022 0.282E-02 0.658E-02
RMM: 6 -0.107542845506E+04 -0.73068E-04 -0.17297E-03 2447 0.173E-02 0.198E-02
RMM: 7 -0.107542861208E+04 -0.15702E-03 -0.16276E-03 2023 0.132E-02 0.120E-02
RMM: 8 -0.107542873471E+04 -0.12263E-03 -0.13260E-03 1863 0.108E-02 0.681E-03
RMM: 9 -0.107542886092E+04 -0.12621E-03 -0.13009E-03 1822 0.120E-02 0.402E-03
RMM: 10 -0.107542897772E+04 -0.11680E-03 -0.12558E-03 2096 0.171E-02 0.156E-03
RMM: 11 -0.107542908766E+04 -0.10993E-03 -0.11453E-03 1773 0.126E-02 0.127E-03
RMM: 12 -0.107542918871E+04 -0.10106E-03 -0.11045E-03 1996 0.167E-02 0.153E-03
RMM: 13 -0.107542928355E+04 -0.94833E-04 -0.10230E-03 1629 0.138E-02 0.211E-03
RMM: 14 -0.107542936874E+04 -0.85196E-04 -0.92741E-04 1646 0.159E-02
233 T= 747. E= -.10762569E+04 F= -.10754294E+04 E0= -.10753944E+04 EK= 0.14966E+02 SP= -.16E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 730 0.8983
Information: wavefunction orthogonal band 658 0.8870
Information: wavefunction orthogonal band 674 0.8788
Information: wavefunction orthogonal band 676 0.8880
Information: wavefunction orthogonal band 680 0.8810
Information: wavefunction orthogonal band 681 0.8990
Information: wavefunction orthogonal band 684 0.8686
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107498471062E+04 0.44457E+00 -0.14586E+00 3552 0.124E+00 0.335E-01
RMM: 2 -0.107499436459E+04 -0.96540E-02 -0.12424E-01 4124 0.342E-01 0.282E-01
RMM: 3 -0.107499630414E+04 -0.19395E-02 -0.29626E-02 4296 0.127E-01 0.217E-01
RMM: 4 -0.107499628705E+04 0.17088E-04 -0.64631E-03 3462 0.559E-02 0.711E-02
RMM: 5 -0.107499659035E+04 -0.30330E-03 -0.30975E-03 3259 0.321E-02 0.609E-02
RMM: 6 -0.107499654448E+04 0.45868E-04 -0.12407E-03 2279 0.165E-02 0.394E-02
RMM: 7 -0.107499664513E+04 -0.10065E-03 -0.18204E-03 2702 0.198E-02 0.224E-02
RMM: 8 -0.107499673290E+04 -0.87773E-04 -0.10094E-03 2131 0.129E-02 0.199E-02
RMM: 9 -0.107499679658E+04 -0.63684E-04 -0.92436E-04 1785 0.108E-02
234 T= 730. E= -.10762443E+04 F= -.10749968E+04 E0= -.10749616E+04 EK= 0.14633E+02 SP= -.16E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 692 0.8987
Information: wavefunction orthogonal band 705 0.8936
Information: wavefunction orthogonal band 725 0.8977
Information: wavefunction orthogonal band 742 0.8711
Information: wavefunction orthogonal band 743 0.8724
Information: wavefunction orthogonal band 745 0.8945
Information: wavefunction orthogonal band 748 0.8897
Information: wavefunction orthogonal band 749 0.8851
Information: wavefunction orthogonal band 658 0.8895
Information: wavefunction orthogonal band 663 0.8764
Information: wavefunction orthogonal band 664 0.8752
Information: wavefunction orthogonal band 665 0.8937
Information: wavefunction orthogonal band 667 0.8806
Information: wavefunction orthogonal band 668 0.8912
Information: wavefunction orthogonal band 669 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107424720248E+04 0.74953E+00 -0.14523E+00 3527 0.126E+00 0.320E-01
RMM: 2 -0.107425664535E+04 -0.94429E-02 -0.11814E-01 4109 0.349E-01 0.261E-01
RMM: 3 -0.107425858584E+04 -0.19405E-02 -0.28255E-02 4293 0.128E-01 0.175E-01
RMM: 4 -0.107425887401E+04 -0.28816E-03 -0.57576E-03 3581 0.542E-02 0.635E-02
RMM: 5 -0.107425910633E+04 -0.23233E-03 -0.29454E-03 3130 0.275E-02 0.460E-02
RMM: 6 -0.107425915275E+04 -0.46415E-04 -0.15446E-03 2112 0.160E-02 0.196E-02
RMM: 7 -0.107425931313E+04 -0.16038E-03 -0.17148E-03 2116 0.152E-02 0.856E-03
RMM: 8 -0.107425943088E+04 -0.11776E-03 -0.12130E-03 1792 0.101E-02 0.623E-03
RMM: 9 -0.107425955344E+04 -0.12255E-03 -0.12791E-03 1824 0.123E-02 0.403E-03
RMM: 10 -0.107425965692E+04 -0.10348E-03 -0.11255E-03 2120 0.176E-02 0.211E-03
RMM: 11 -0.107425976040E+04 -0.10349E-03 -0.10962E-03 1846 0.136E-02 0.163E-03
RMM: 12 -0.107425984808E+04 -0.87674E-04 -0.96078E-04 1994 0.163E-02
235 T= 699. E= -.10761990E+04 F= -.10742598E+04 E0= -.10742248E+04 EK= 0.14010E+02 SP= -.16E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 707 0.8912
Information: wavefunction orthogonal band 708 0.8943
Information: wavefunction orthogonal band 718 0.8975
Information: wavefunction orthogonal band 741 0.8992
Information: wavefunction orthogonal band 654 0.8893
Information: wavefunction orthogonal band 656 0.8902
Information: wavefunction orthogonal band 662 0.8746
Information: wavefunction orthogonal band 665 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107378530176E+04 0.47446E+00 -0.16254E+00 3518 0.128E+00 0.403E-01
RMM: 2 -0.107379546049E+04 -0.10159E-01 -0.13387E-01 4126 0.362E-01 0.325E-01
RMM: 3 -0.107379686734E+04 -0.14069E-02 -0.30144E-02 4239 0.135E-01 0.181E-01
RMM: 4 -0.107379732804E+04 -0.46070E-03 -0.66419E-03 3674 0.582E-02 0.784E-02
RMM: 5 -0.107379743234E+04 -0.10430E-03 -0.24137E-03 3037 0.273E-02 0.567E-02
RMM: 6 -0.107379748207E+04 -0.49736E-04 -0.13915E-03 2383 0.176E-02 0.134E-02
RMM: 7 -0.107379761308E+04 -0.13101E-03 -0.13600E-03 1909 0.131E-02 0.830E-03
RMM: 8 -0.107379771645E+04 -0.10336E-03 -0.10583E-03 1801 0.103E-02 0.418E-03
RMM: 9 -0.107379782562E+04 -0.10918E-03 -0.11333E-03 1822 0.119E-02 0.254E-03
RMM: 10 -0.107379791777E+04 -0.92147E-04 -0.99397E-04 1892 0.138E-02
236 T= 681. E= -.10761781E+04 F= -.10737979E+04 E0= -.10737632E+04 EK= 0.13638E+02 SP= -.16E+02 SK= 0.82E-02
Information: wavefunction orthogonal band 727 0.8989
Information: wavefunction orthogonal band 730 0.8937
Information: wavefunction orthogonal band 735 0.8909
Information: wavefunction orthogonal band 739 0.8949
Information: wavefunction orthogonal band 740 0.8848
Information: wavefunction orthogonal band 659 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107385772524E+04 -0.59900E-01 -0.11135E+00 3580 0.108E+00 0.272E-01
RMM: 2 -0.107386693569E+04 -0.92104E-02 -0.10606E-01 4158 0.306E-01 0.225E-01
RMM: 3 -0.107386880290E+04 -0.18672E-02 -0.23802E-02 4221 0.115E-01 0.158E-01
RMM: 4 -0.107386931791E+04 -0.51501E-03 -0.55198E-03 3509 0.500E-02 0.715E-02
RMM: 5 -0.107386932699E+04 -0.90824E-05 -0.27474E-03 2993 0.262E-02 0.350E-02
RMM: 6 -0.107386944234E+04 -0.11535E-03 -0.16499E-03 2075 0.155E-02 0.166E-02
RMM: 7 -0.107386960792E+04 -0.16558E-03 -0.17867E-03 2178 0.156E-02 0.734E-03
RMM: 8 -0.107386974089E+04 -0.13297E-03 -0.13665E-03 1782 0.970E-03 0.577E-03
RMM: 9 -0.107386987652E+04 -0.13563E-03 -0.13974E-03 1742 0.103E-02 0.367E-03
RMM: 10 -0.107386999582E+04 -0.11929E-03 -0.12570E-03 2020 0.143E-02 0.290E-03
RMM: 11 -0.107387011688E+04 -0.12107E-03 -0.12638E-03 1831 0.124E-02 0.191E-03
RMM: 12 -0.107387022195E+04 -0.10507E-03 -0.11069E-03 1901 0.133E-02 0.193E-03
RMM: 13 -0.107387033013E+04 -0.10818E-03 -0.11484E-03 1709 0.139E-02 0.186E-03
RMM: 14 -0.107387042251E+04 -0.92374E-04 -0.99554E-04 1571 0.144E-02
237 T= 687. E= -.10762055E+04 F= -.10738704E+04 E0= -.10738362E+04 EK= 0.13762E+02 SP= -.16E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 711 0.8979
Information: wavefunction orthogonal band 712 0.8965
Information: wavefunction orthogonal band 720 0.8995
Information: wavefunction orthogonal band 724 0.8812
Information: wavefunction orthogonal band 726 0.8943
Information: wavefunction orthogonal band 734 0.8938
Information: wavefunction orthogonal band 655 0.8967
Information: wavefunction orthogonal band 656 0.8854
Information: wavefunction orthogonal band 657 0.8713
Information: wavefunction orthogonal band 660 0.8768
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107410121864E+04 -0.23089E+00 -0.10835E+00 3576 0.105E+00 0.290E-01
RMM: 2 -0.107410984555E+04 -0.86269E-02 -0.10182E-01 4139 0.303E-01 0.243E-01
RMM: 3 -0.107411141783E+04 -0.15723E-02 -0.23181E-02 4179 0.112E-01 0.179E-01
RMM: 4 -0.107411162188E+04 -0.20405E-03 -0.59928E-03 3382 0.508E-02 0.532E-02
RMM: 5 -0.107411183095E+04 -0.20907E-03 -0.27534E-03 3122 0.279E-02 0.453E-02
RMM: 6 -0.107411189499E+04 -0.64041E-04 -0.15805E-03 2148 0.152E-02 0.285E-02
RMM: 7 -0.107411203488E+04 -0.13989E-03 -0.16854E-03 2426 0.158E-02 0.111E-02
RMM: 8 -0.107411215725E+04 -0.12237E-03 -0.12878E-03 1785 0.101E-02 0.843E-03
RMM: 9 -0.107411227571E+04 -0.11846E-03 -0.12597E-03 1742 0.102E-02 0.494E-03
RMM: 10 -0.107411238803E+04 -0.11232E-03 -0.11991E-03 1910 0.134E-02 0.423E-03
RMM: 11 -0.107411249786E+04 -0.10984E-03 -0.11507E-03 1843 0.121E-02 0.333E-03
RMM: 12 -0.107411259789E+04 -0.10003E-03 -0.10786E-03 1890 0.138E-02 0.141E-03
RMM: 13 -0.107411269790E+04 -0.10001E-03 -0.10596E-03 1689 0.134E-02 0.194E-03
RMM: 14 -0.107411278658E+04 -0.88682E-04 -0.94732E-04 1460 0.135E-02
238 T= 702. E= -.10762263E+04 F= -.10741128E+04 E0= -.10740787E+04 EK= 0.14071E+02 SP= -.16E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 742 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107420157545E+04 -0.88878E-01 -0.11850E+00 3570 0.110E+00 0.296E-01
RMM: 2 -0.107420984379E+04 -0.82683E-02 -0.10436E-01 4119 0.316E-01 0.252E-01
RMM: 3 -0.107421119116E+04 -0.13474E-02 -0.23565E-02 4224 0.116E-01 0.187E-01
RMM: 4 -0.107421132942E+04 -0.13826E-03 -0.70510E-03 3341 0.541E-02 0.649E-02
RMM: 5 -0.107421152945E+04 -0.20003E-03 -0.30564E-03 3251 0.305E-02 0.573E-02
RMM: 6 -0.107421154607E+04 -0.16615E-04 -0.16054E-03 2323 0.159E-02 0.353E-02
RMM: 7 -0.107421168277E+04 -0.13670E-03 -0.17970E-03 2578 0.176E-02 0.183E-02
RMM: 8 -0.107421179399E+04 -0.11122E-03 -0.12817E-03 1855 0.108E-02 0.117E-02
RMM: 9 -0.107421189693E+04 -0.10294E-03 -0.11428E-03 1740 0.944E-03 0.595E-03
RMM: 10 -0.107421200583E+04 -0.10890E-03 -0.11500E-03 1883 0.119E-02 0.734E-03
RMM: 11 -0.107421210148E+04 -0.95652E-04 -0.10135E-03 1767 0.104E-02 0.443E-03
RMM: 12 -0.107421219416E+04 -0.92681E-04 -0.10043E-03 1859 0.125E-02 0.144E-03
RMM: 13 -0.107421228078E+04 -0.86615E-04 -0.93077E-04 1655 0.124E-02
239 T= 712. E= -.10762281E+04 F= -.10742123E+04 E0= -.10741780E+04 EK= 0.14259E+02 SP= -.16E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107413208089E+04 0.80113E-01 -0.11708E+00 3602 0.110E+00 0.285E-01
RMM: 2 -0.107414070964E+04 -0.86287E-02 -0.10520E-01 4141 0.317E-01 0.229E-01
RMM: 3 -0.107414226368E+04 -0.15540E-02 -0.23163E-02 4235 0.116E-01 0.162E-01
RMM: 4 -0.107414276119E+04 -0.49751E-03 -0.60898E-03 3543 0.513E-02 0.909E-02
RMM: 5 -0.107414260475E+04 0.15644E-03 -0.24356E-03 3159 0.279E-02 0.417E-02
RMM: 6 -0.107414272312E+04 -0.11837E-03 -0.15561E-03 2240 0.156E-02 0.196E-02
RMM: 7 -0.107414284902E+04 -0.12590E-03 -0.13201E-03 2015 0.129E-02 0.698E-03
RMM: 8 -0.107414296478E+04 -0.11575E-03 -0.11958E-03 1775 0.918E-03 0.521E-03
RMM: 9 -0.107414306506E+04 -0.10028E-03 -0.10375E-03 1690 0.101E-02 0.372E-03
RMM: 10 -0.107414316800E+04 -0.10294E-03 -0.11043E-03 2013 0.155E-02 0.241E-03
RMM: 11 -0.107414325910E+04 -0.91102E-04 -0.97351E-04 1826 0.134E-02
240 T= 713. E= -.10762258E+04 F= -.10741433E+04 E0= -.10741092E+04 EK= 0.14278E+02 SP= -.16E+02 SK= 0.98E-02
Information: wavefunction orthogonal band 704 0.8943
Information: wavefunction orthogonal band 706 0.8992
Information: wavefunction orthogonal band 713 0.8975
Information: wavefunction orthogonal band 739 0.8996
Information: wavefunction orthogonal band 655 0.8807
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107399559926E+04 0.14757E+00 -0.11861E+00 3601 0.109E+00 0.295E-01
RMM: 2 -0.107400462794E+04 -0.90287E-02 -0.10876E-01 4157 0.318E-01 0.230E-01
RMM: 3 -0.107400617467E+04 -0.15467E-02 -0.23288E-02 4239 0.116E-01 0.144E-01
RMM: 4 -0.107400670072E+04 -0.52605E-03 -0.57134E-03 3626 0.505E-02 0.804E-02
RMM: 5 -0.107400663040E+04 0.70319E-04 -0.21987E-03 2948 0.253E-02 0.468E-02
RMM: 6 -0.107400674294E+04 -0.11254E-03 -0.15501E-03 2286 0.160E-02 0.183E-02
RMM: 7 -0.107400686370E+04 -0.12076E-03 -0.12490E-03 2007 0.134E-02 0.866E-03
RMM: 8 -0.107400698106E+04 -0.11735E-03 -0.12389E-03 1848 0.102E-02 0.524E-03
RMM: 9 -0.107400708419E+04 -0.10313E-03 -0.10733E-03 1807 0.115E-02 0.356E-03
RMM: 10 -0.107400719610E+04 -0.11191E-03 -0.11981E-03 2051 0.161E-02 0.186E-03
RMM: 11 -0.107400729282E+04 -0.96723E-04 -0.10219E-03 1800 0.134E-02 0.138E-03
RMM: 12 -0.107400739560E+04 -0.10278E-03 -0.11184E-03 2045 0.163E-02 0.151E-03
RMM: 13 -0.107400748500E+04 -0.89394E-04 -0.95082E-04 1624 0.123E-02
241 T= 711. E= -.10762027E+04 F= -.10740075E+04 E0= -.10739743E+04 EK= 0.14247E+02 SP= -.16E+02 SK= 0.88E-02
Information: wavefunction orthogonal band 719 0.8975
Information: wavefunction orthogonal band 721 0.8988
Information: wavefunction orthogonal band 731 0.8997
Information: wavefunction orthogonal band 733 0.8885
Information: wavefunction orthogonal band 737 0.8915
Information: wavefunction orthogonal band 741 0.8967
Information: wavefunction orthogonal band 742 0.8819
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107419086681E+04 -0.18347E+00 -0.16608E+00 3584 0.122E+00 0.472E-01
RMM: 2 -0.107419936053E+04 -0.84937E-02 -0.13664E-01 4142 0.348E-01 0.355E-01
RMM: 3 -0.107420053674E+04 -0.11762E-02 -0.33736E-02 4187 0.136E-01 0.160E-01
RMM: 4 -0.107420133527E+04 -0.79852E-03 -0.76858E-03 3815 0.599E-02 0.127E-01
RMM: 5 -0.107420095368E+04 0.38158E-03 -0.21679E-03 3000 0.282E-02 0.780E-02
RMM: 6 -0.107420112933E+04 -0.17564E-03 -0.19682E-03 2896 0.205E-02 0.247E-02
RMM: 7 -0.107420122419E+04 -0.94864E-04 -0.12836E-03 2024 0.128E-02 0.153E-02
RMM: 8 -0.107420134023E+04 -0.11604E-03 -0.13012E-03 1916 0.113E-02 0.107E-02
RMM: 9 -0.107420144842E+04 -0.10819E-03 -0.11106E-03 1803 0.108E-02 0.936E-03
RMM: 10 -0.107420156618E+04 -0.11776E-03 -0.12363E-03 1934 0.133E-02 0.268E-03
RMM: 11 -0.107420166850E+04 -0.10232E-03 -0.10527E-03 1752 0.104E-02 0.185E-03
RMM: 12 -0.107420177589E+04 -0.10739E-03 -0.11202E-03 1842 0.119E-02 0.156E-03
RMM: 13 -0.107420187177E+04 -0.95881E-04 -0.99839E-04 1607 0.114E-02
242 T= 726. E= -.10761821E+04 F= -.10742019E+04 E0= -.10741696E+04 EK= 0.14540E+02 SP= -.17E+02 SK= 0.72E-02
Information: wavefunction orthogonal band 681 0.8935
Information: wavefunction orthogonal band 689 0.8949
Information: wavefunction orthogonal band 690 0.8958
Information: wavefunction orthogonal band 716 0.8941
Information: wavefunction orthogonal band 743 0.8906
Information: wavefunction orthogonal band 745 0.8906
Information: wavefunction orthogonal band 746 0.8860
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107497960504E+04 -0.77783E+00 -0.13171E+00 3625 0.110E+00 0.399E-01
RMM: 2 -0.107498870459E+04 -0.90996E-02 -0.12557E-01 4153 0.322E-01 0.308E-01
RMM: 3 -0.107499018797E+04 -0.14834E-02 -0.29957E-02 4154 0.126E-01 0.151E-01
RMM: 4 -0.107499088514E+04 -0.69717E-03 -0.63978E-03 3722 0.535E-02 0.103E-01
RMM: 5 -0.107499076531E+04 0.11983E-03 -0.25601E-03 2903 0.257E-02 0.620E-02
RMM: 6 -0.107499093619E+04 -0.17088E-03 -0.19764E-03 2544 0.175E-02 0.173E-02
RMM: 7 -0.107499109206E+04 -0.15587E-03 -0.17198E-03 2012 0.129E-02 0.127E-02
RMM: 8 -0.107499124371E+04 -0.15164E-03 -0.16092E-03 1896 0.108E-02 0.821E-03
RMM: 9 -0.107499139214E+04 -0.14843E-03 -0.15219E-03 1796 0.108E-02 0.593E-03
RMM: 10 -0.107499153737E+04 -0.14523E-03 -0.15072E-03 1966 0.134E-02 0.186E-03
RMM: 11 -0.107499167500E+04 -0.13763E-03 -0.14211E-03 1808 0.118E-02 0.170E-03
RMM: 12 -0.107499180840E+04 -0.13340E-03 -0.13895E-03 1892 0.130E-02 0.193E-03
RMM: 13 -0.107499193456E+04 -0.12617E-03 -0.13157E-03 1583 0.123E-02 0.336E-03
RMM: 14 -0.107499205591E+04 -0.12134E-03 -0.12662E-03 1461 0.131E-02 0.280E-03
RMM: 15 -0.107499217299E+04 -0.11708E-03 -0.12440E-03 1544 0.153E-02 0.250E-03
RMM: 16 -0.107499228522E+04 -0.11223E-03 -0.11911E-03 1493 0.149E-02 0.278E-03
RMM: 17 -0.107499239418E+04 -0.10896E-03 -0.11635E-03 1523 0.155E-02 0.346E-03
RMM: 18 -0.107499249858E+04 -0.10441E-03 -0.11053E-03 1423 0.145E-02 0.425E-03
RMM: 19 -0.107499259957E+04 -0.10099E-03 -0.10771E-03 1471 0.153E-02 0.484E-03
RMM: 20 -0.107499269755E+04 -0.97979E-04 -0.10433E-03 1432 0.146E-02 0.559E-03
RMM: 21 -0.107499279079E+04 -0.93234E-04 -0.99228E-04 1441 0.140E-02
243 T= 766. E= -.10762403E+04 F= -.10749928E+04 E0= -.10749603E+04 EK= 0.15341E+02 SP= -.17E+02 SK= 0.35E-02
Information: wavefunction orthogonal band 689 0.8794
Information: wavefunction orthogonal band 693 0.8684
Information: wavefunction orthogonal band 698 0.8950
Information: wavefunction orthogonal band 700 0.8999
Information: wavefunction orthogonal band 707 0.8718
Information: wavefunction orthogonal band 712 0.8996
Information: wavefunction orthogonal band 714 0.8924
Information: wavefunction orthogonal band 716 0.8976
Information: wavefunction orthogonal band 720 0.8968
Information: wavefunction orthogonal band 724 0.8698
Information: wavefunction orthogonal band 726 0.8944
Information: wavefunction orthogonal band 727 0.8700
Information: wavefunction orthogonal band 728 0.8871
Information: wavefunction orthogonal band 729 0.8864
Information: wavefunction orthogonal band 734 0.8932
Information: wavefunction orthogonal band 735 0.8888
Information: wavefunction orthogonal band 738 0.8923
Information: wavefunction orthogonal band 740 0.8910
Information: wavefunction orthogonal band 744 0.8976
Information: wavefunction orthogonal band 654 0.6660
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107565598868E+04 -0.66329E+00 -0.13849E+00 3623 0.112E+00 0.376E-01
RMM: 2 -0.107566608407E+04 -0.10095E-01 -0.12522E-01 4157 0.309E-01 0.308E-01
RMM: 3 -0.107566757332E+04 -0.14892E-02 -0.27700E-02 4088 0.117E-01 0.196E-01
RMM: 4 -0.107566830693E+04 -0.73361E-03 -0.73710E-03 3516 0.550E-02 0.106E-01
RMM: 5 -0.107566798080E+04 0.32612E-03 -0.25861E-03 3084 0.294E-02 0.553E-02
RMM: 6 -0.107566810762E+04 -0.12681E-03 -0.16871E-03 2635 0.168E-02 0.207E-02
RMM: 7 -0.107566823834E+04 -0.13072E-03 -0.13877E-03 2107 0.127E-02 0.143E-02
RMM: 8 -0.107566834765E+04 -0.10931E-03 -0.12527E-03 1880 0.991E-03 0.648E-03
RMM: 9 -0.107566845801E+04 -0.11036E-03 -0.11460E-03 1826 0.116E-02 0.411E-03
RMM: 10 -0.107566857190E+04 -0.11389E-03 -0.12255E-03 2073 0.161E-02 0.146E-03
RMM: 11 -0.107566867443E+04 -0.10252E-03 -0.10716E-03 1787 0.122E-02 0.126E-03
RMM: 12 -0.107566877727E+04 -0.10285E-03 -0.11064E-03 1940 0.144E-02 0.178E-03
RMM: 13 -0.107566887080E+04 -0.93531E-04 -0.98542E-04 1567 0.118E-02
244 T= 799. E= -.10762887E+04 F= -.10756689E+04 E0= -.10756365E+04 EK= 0.16007E+02 SP= -.17E+02 SK= 0.16E-03
Information: wavefunction orthogonal band 737 0.8922
Information: wavefunction orthogonal band 742 0.8929
Information: wavefunction orthogonal band 747 0.8707
Information: wavefunction orthogonal band 748 0.8741
Information: wavefunction orthogonal band 749 0.8719
Information: wavefunction orthogonal band 750 0.8824
Information: wavefunction orthogonal band 751 0.8884
Information: wavefunction orthogonal band 752 0.8948
Information: wavefunction orthogonal band 753 0.8975
Information: wavefunction orthogonal band 755 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107555381432E+04 0.11496E+00 -0.17231E+00 3549 0.124E+00 0.407E-01
RMM: 2 -0.107556433367E+04 -0.10519E-01 -0.13796E-01 4152 0.340E-01 0.332E-01
RMM: 3 -0.107556591917E+04 -0.15855E-02 -0.32030E-02 4166 0.127E-01 0.221E-01
RMM: 4 -0.107556677003E+04 -0.85086E-03 -0.85350E-03 3509 0.594E-02 0.135E-01
RMM: 5 -0.107556613011E+04 0.63991E-03 -0.31914E-03 3187 0.328E-02 0.603E-02
RMM: 6 -0.107556625037E+04 -0.12026E-03 -0.18307E-03 2616 0.177E-02 0.259E-02
RMM: 7 -0.107556639393E+04 -0.14355E-03 -0.15526E-03 2162 0.131E-02 0.119E-02
RMM: 8 -0.107556652306E+04 -0.12913E-03 -0.13686E-03 1836 0.962E-03 0.830E-03
RMM: 9 -0.107556664462E+04 -0.12156E-03 -0.12578E-03 1756 0.106E-02 0.526E-03
RMM: 10 -0.107556677318E+04 -0.12856E-03 -0.13635E-03 2066 0.158E-02 0.273E-03
RMM: 11 -0.107556688959E+04 -0.11641E-03 -0.11979E-03 1686 0.106E-02 0.230E-03
RMM: 12 -0.107556700793E+04 -0.11835E-03 -0.12463E-03 1877 0.134E-02 0.215E-03
RMM: 13 -0.107556711779E+04 -0.10986E-03 -0.11450E-03 1536 0.114E-02 0.281E-03
RMM: 14 -0.107556722498E+04 -0.10718E-03 -0.11209E-03 1387 0.120E-02 0.317E-03
RMM: 15 -0.107556732843E+04 -0.10345E-03 -0.11072E-03 1473 0.146E-02 0.351E-03
RMM: 16 -0.107556742990E+04 -0.10147E-03 -0.10893E-03 1480 0.153E-02 0.398E-03
RMM: 17 -0.107556752830E+04 -0.98398E-04 -0.10654E-03 1520 0.158E-02 0.461E-03
RMM: 18 -0.107556762251E+04 -0.94214E-04 -0.10245E-03 1519 0.147E-02 0.487E-03
RMM: 19 -0.107556771379E+04 -0.91279E-04 -0.97249E-04 1492 0.141E-02
245 T= 794. E= -.10762731E+04 F= -.10755677E+04 E0= -.10755364E+04 EK= 0.15906E+02 SP= -.17E+02 SK= 0.18E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107489908265E+04 0.66854E+00 -0.17769E+00 3591 0.130E+00 0.334E-01
RMM: 2 -0.107490992513E+04 -0.10842E-01 -0.13912E-01 4147 0.368E-01 0.270E-01
RMM: 3 -0.107491226167E+04 -0.23365E-02 -0.31907E-02 4235 0.133E-01 0.179E-01
RMM: 4 -0.107491261013E+04 -0.34846E-03 -0.64210E-03 3544 0.555E-02 0.668E-02
RMM: 5 -0.107491267208E+04 -0.61950E-04 -0.23461E-03 3170 0.286E-02 0.375E-02
RMM: 6 -0.107491271643E+04 -0.44343E-04 -0.11045E-03 2160 0.157E-02 0.182E-02
RMM: 7 -0.107491281558E+04 -0.99157E-04 -0.11031E-03 2016 0.136E-02 0.921E-03
RMM: 8 -0.107491290306E+04 -0.87479E-04 -0.91128E-04 1846 0.103E-02
246 T= 761. E= -.10762122E+04 F= -.10749129E+04 E0= -.10748828E+04 EK= 0.15248E+02 SP= -.17E+02 SK= 0.76E-02
Information: wavefunction orthogonal band 654 0.8825
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107452328676E+04 0.38953E+00 -0.19701E+00 3589 0.137E+00 0.451E-01
RMM: 2 -0.107453496627E+04 -0.11680E-01 -0.16150E-01 4148 0.386E-01 0.360E-01
RMM: 3 -0.107453671155E+04 -0.17453E-02 -0.37705E-02 4272 0.148E-01 0.199E-01
RMM: 4 -0.107453772716E+04 -0.10156E-02 -0.93816E-03 3840 0.656E-02 0.121E-01
RMM: 5 -0.107453731571E+04 0.41145E-03 -0.28978E-03 3082 0.306E-02 0.705E-02
RMM: 6 -0.107453747819E+04 -0.16248E-03 -0.20909E-03 2819 0.207E-02 0.204E-02
RMM: 7 -0.107453761051E+04 -0.13232E-03 -0.15422E-03 2041 0.131E-02 0.151E-02
RMM: 8 -0.107453773909E+04 -0.12858E-03 -0.14255E-03 1914 0.110E-02 0.939E-03
RMM: 9 -0.107453787350E+04 -0.13441E-03 -0.13626E-03 1821 0.107E-02 0.591E-03
RMM: 10 -0.107453800576E+04 -0.13226E-03 -0.13682E-03 1920 0.125E-02 0.254E-03
RMM: 11 -0.107453813041E+04 -0.12465E-03 -0.12767E-03 1728 0.103E-02 0.207E-03
RMM: 12 -0.107453825191E+04 -0.12150E-03 -0.12647E-03 1821 0.122E-02 0.227E-03
RMM: 13 -0.107453837030E+04 -0.11838E-03 -0.12384E-03 1693 0.125E-02 0.378E-03
RMM: 14 -0.107453848212E+04 -0.11183E-03 -0.11647E-03 1473 0.121E-02 0.346E-03
RMM: 15 -0.107453859327E+04 -0.11115E-03 -0.11843E-03 1556 0.149E-02 0.290E-03
RMM: 16 -0.107453870044E+04 -0.10717E-03 -0.11349E-03 1519 0.147E-02 0.300E-03
RMM: 17 -0.107453880373E+04 -0.10329E-03 -0.10992E-03 1446 0.151E-02 0.373E-03
RMM: 18 -0.107453890461E+04 -0.10088E-03 -0.10745E-03 1469 0.158E-02 0.465E-03
RMM: 19 -0.107453900535E+04 -0.10074E-03 -0.10786E-03 1533 0.163E-02 0.529E-03
RMM: 20 -0.107453910188E+04 -0.96537E-04 -0.10187E-03 1394 0.140E-02 0.606E-03
RMM: 21 -0.107453919618E+04 -0.94293E-04 -0.10086E-03 1431 0.148E-02 0.672E-03
RMM: 22 -0.107453928802E+04 -0.91843E-04 -0.98265E-04 1426 0.141E-02
247 T= 739. E= -.10761879E+04 F= -.10745393E+04 E0= -.10745088E+04 EK= 0.14806E+02 SP= -.16E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 694 0.8946
Information: wavefunction orthogonal band 704 0.8873
Information: wavefunction orthogonal band 705 0.8823
Information: wavefunction orthogonal band 726 0.8979
Information: wavefunction orthogonal band 737 0.8912
Information: wavefunction orthogonal band 741 0.8860
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107476341984E+04 -0.22422E+00 -0.12410E+00 3663 0.111E+00 0.307E-01
RMM: 2 -0.107477330708E+04 -0.98872E-02 -0.11955E-01 4187 0.316E-01 0.250E-01
RMM: 3 -0.107477516331E+04 -0.18562E-02 -0.26385E-02 4218 0.119E-01 0.169E-01
RMM: 4 -0.107477562582E+04 -0.46251E-03 -0.57449E-03 3562 0.517E-02 0.731E-02
RMM: 5 -0.107477568558E+04 -0.59756E-04 -0.25820E-03 3011 0.271E-02 0.446E-02
RMM: 6 -0.107477575103E+04 -0.65448E-04 -0.13886E-03 2158 0.162E-02 0.219E-02
RMM: 7 -0.107477588449E+04 -0.13347E-03 -0.14573E-03 2124 0.149E-02 0.995E-03
RMM: 8 -0.107477599212E+04 -0.10762E-03 -0.11307E-03 1851 0.103E-02 0.590E-03
RMM: 9 -0.107477610479E+04 -0.11268E-03 -0.11729E-03 1821 0.114E-02 0.384E-03
RMM: 10 -0.107477620515E+04 -0.10035E-03 -0.10733E-03 1977 0.152E-02 0.175E-03
RMM: 11 -0.107477630962E+04 -0.10447E-03 -0.11030E-03 1903 0.138E-02 0.134E-03
RMM: 12 -0.107477640123E+04 -0.91611E-04 -0.98505E-04 1918 0.142E-02
248 T= 743. E= -.10762270E+04 F= -.10747764E+04 E0= -.10747454E+04 EK= 0.14894E+02 SP= -.16E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 677 0.8646
Information: wavefunction orthogonal band 693 0.8854
Information: wavefunction orthogonal band 699 0.8916
Information: wavefunction orthogonal band 701 0.8791
Information: wavefunction orthogonal band 706 0.8937
Information: wavefunction orthogonal band 711 0.8636
Information: wavefunction orthogonal band 712 0.8990
Information: wavefunction orthogonal band 716 0.8922
Information: wavefunction orthogonal band 718 0.8907
Information: wavefunction orthogonal band 727 0.8933
Information: wavefunction orthogonal band 734 0.8803
Information: wavefunction orthogonal band 739 0.8990
Information: wavefunction orthogonal band 740 0.8924
Information: wavefunction orthogonal band 743 0.8762
Information: wavefunction orthogonal band 748 0.8965
Information: wavefunction orthogonal band 753 0.8999
Information: wavefunction orthogonal band 757 0.8963
Information: wavefunction orthogonal band 655 0.8810
Information: wavefunction orthogonal band 656 0.8756
Information: wavefunction orthogonal band 657 0.8838
Information: wavefunction orthogonal band 658 0.8853
Information: wavefunction orthogonal band 659 0.8933
Information: wavefunction orthogonal band 660 0.8984
Information: wavefunction orthogonal band 661 0.8990
Information: wavefunction orthogonal band 663 0.8966
Information: wavefunction orthogonal band 773 0.8999
Information: wavefunction orthogonal band 777 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107509061031E+04 -0.31430E+00 -0.12110E+00 3652 0.111E+00 0.334E-01
RMM: 2 -0.107509970344E+04 -0.90931E-02 -0.11364E-01 4209 0.312E-01 0.269E-01
RMM: 3 -0.107510147314E+04 -0.17697E-02 -0.25850E-02 4254 0.116E-01 0.193E-01
RMM: 4 -0.107510210763E+04 -0.63450E-03 -0.70013E-03 3597 0.522E-02 0.116E-01
RMM: 5 -0.107510183947E+04 0.26816E-03 -0.28115E-03 3131 0.286E-02 0.433E-02
RMM: 6 -0.107510197141E+04 -0.13194E-03 -0.18671E-03 2380 0.161E-02 0.237E-02
RMM: 7 -0.107510212658E+04 -0.15517E-03 -0.16201E-03 2097 0.134E-02 0.115E-02
RMM: 8 -0.107510226727E+04 -0.14069E-03 -0.15000E-03 1852 0.966E-03 0.573E-03
RMM: 9 -0.107510239974E+04 -0.13247E-03 -0.13600E-03 1778 0.107E-02 0.408E-03
RMM: 10 -0.107510253807E+04 -0.13833E-03 -0.14489E-03 2009 0.147E-02 0.178E-03
RMM: 11 -0.107510266394E+04 -0.12587E-03 -0.12981E-03 1765 0.122E-02 0.144E-03
RMM: 12 -0.107510279241E+04 -0.12847E-03 -0.13561E-03 1861 0.142E-02 0.170E-03
RMM: 13 -0.107510291068E+04 -0.11827E-03 -0.12388E-03 1564 0.124E-02 0.252E-03
RMM: 14 -0.107510302709E+04 -0.11641E-03 -0.12143E-03 1441 0.133E-02 0.343E-03
RMM: 15 -0.107510314040E+04 -0.11331E-03 -0.12121E-03 1539 0.162E-02 0.415E-03
RMM: 16 -0.107510325295E+04 -0.11255E-03 -0.11917E-03 1468 0.150E-02 0.498E-03
RMM: 17 -0.107510335824E+04 -0.10529E-03 -0.11184E-03 1398 0.147E-02 0.577E-03
RMM: 18 -0.107510346415E+04 -0.10591E-03 -0.11356E-03 1456 0.158E-02 0.655E-03
RMM: 19 -0.107510356861E+04 -0.10446E-03 -0.11351E-03 1484 0.157E-02 0.727E-03
RMM: 20 -0.107510366469E+04 -0.96084E-04 -0.10575E-03 1359 0.135E-02 0.798E-03
RMM: 21 -0.107510376094E+04 -0.96251E-04 -0.10299E-03 1432 0.148E-02 0.865E-03
RMM: 22 -0.107510385506E+04 -0.94117E-04 -0.10013E-03 1384 0.138E-02 0.939E-03
RMM: 23 -0.107510394578E+04 -0.90727E-04 -0.96863E-04 1389 0.141E-02
249 T= 752. E= -.10762527E+04 F= -.10751039E+04 E0= -.10750746E+04 EK= 0.15063E+02 SP= -.16E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 722 0.8992
Information: wavefunction orthogonal band 732 0.8967
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107509642437E+04 0.74307E-02 -0.12627E+00 3618 0.114E+00 0.319E-01
RMM: 2 -0.107510516718E+04 -0.87428E-02 -0.11097E-01 4178 0.321E-01 0.263E-01
RMM: 3 -0.107510653694E+04 -0.13698E-02 -0.24183E-02 4275 0.118E-01 0.187E-01
RMM: 4 -0.107510692710E+04 -0.39016E-03 -0.65107E-03 3497 0.550E-02 0.920E-02
RMM: 5 -0.107510671723E+04 0.20987E-03 -0.22161E-03 3211 0.309E-02 0.512E-02
RMM: 6 -0.107510672364E+04 -0.64163E-05 -0.94568E-04 2448 0.161E-02
250 T= 744. E= -.10762490E+04 F= -.10751067E+04 E0= -.10750805E+04 EK= 0.14911E+02 SP= -.16E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 685 0.8979
Information: wavefunction orthogonal band 716 0.9000
Information: wavefunction orthogonal band 742 0.8583
Information: wavefunction orthogonal band 743 0.8544
Information: wavefunction orthogonal band 744 0.8654
Information: wavefunction orthogonal band 745 0.8600
Information: wavefunction orthogonal band 746 0.8731
Information: wavefunction orthogonal band 747 0.8770
Information: wavefunction orthogonal band 748 0.8791
Information: wavefunction orthogonal band 749 0.8994
Information: wavefunction orthogonal band 750 0.8830
Information: wavefunction orthogonal band 751 0.8958
Information: wavefunction orthogonal band 752 0.8861
Information: wavefunction orthogonal band 753 0.8874
Information: wavefunction orthogonal band 754 0.8876
Information: wavefunction orthogonal band 755 0.8977
Information: wavefunction orthogonal band 756 0.8967
Information: wavefunction orthogonal band 757 0.8949
Information: wavefunction orthogonal band 758 0.8917
Information: wavefunction orthogonal band 770 0.8705
Information: wavefunction orthogonal band 772 0.8339
Information: wavefunction orthogonal band 773 0.8886
Information: wavefunction orthogonal band 774 0.7889
Information: wavefunction orthogonal band 775 0.7093
Information: wavefunction orthogonal band 776 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107479361945E+04 0.31310E+00 -0.12860E+00 3582 0.116E+00 0.304E-01
RMM: 2 -0.107480204710E+04 -0.84276E-02 -0.10775E-01 4174 0.334E-01 0.245E-01
RMM: 3 -0.107480373565E+04 -0.16886E-02 -0.25180E-02 4351 0.125E-01 0.202E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 4 -0.107480357828E+04 0.15737E-03 -0.59135E-03 3611 0.520E-02 0.115E-01
RMM: 5 -0.107480365179E+04 -0.73512E-04 -0.27177E-03 3133 0.309E-02 0.423E-02
RMM: 6 -0.107480377924E+04 -0.12744E-03 -0.14382E-03 2430 0.170E-02 0.273E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 7 -0.107480386439E+04 -0.85158E-04 -0.11220E-03 2011 0.122E-02 0.140E-02
RMM: 8 -0.107480396936E+04 -0.10497E-03 -0.11428E-03 2015 0.124E-02 0.664E-03
RMM: 9 -0.107480406626E+04 -0.96896E-04 -0.10115E-03 1787 0.103E-02 0.468E-03
RMM: 10 -0.107480416423E+04 -0.97972E-04 -0.10098E-03 1843 0.112E-02 0.290E-03
RMM: 11 -0.107480425706E+04 -0.92834E-04 -0.97451E-04 1840 0.125E-02
251 T= 721. E= -.10762327E+04 F= -.10748043E+04 E0= -.10747805E+04 EK= 0.14449E+02 SP= -.16E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 742 0.8874
Information: wavefunction orthogonal band 743 0.8971
Information: wavefunction orthogonal band 744 0.8940
Information: wavefunction orthogonal band 745 0.8850
Information: wavefunction orthogonal band 768 0.8972
Information: wavefunction orthogonal band 770 0.7968
Information: wavefunction orthogonal band 771 0.8937
Information: wavefunction orthogonal band 772 0.8638
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107443086042E+04 0.37330E+00 -0.12809E+00 3579 0.120E+00 0.293E-01
RMM: 2 -0.107443930724E+04 -0.84468E-02 -0.10791E-01 4140 0.342E-01 0.220E-01
RMM: 3 -0.107444138344E+04 -0.20762E-02 -0.26338E-02 4291 0.127E-01 0.176E-01
RMM: 4 -0.107444146203E+04 -0.78593E-04 -0.54123E-03 3732 0.508E-02 0.121E-01
RMM: 5 -0.107444147779E+04 -0.15760E-04 -0.21658E-03 3074 0.269E-02 0.419E-02
RMM: 6 -0.107444162368E+04 -0.14589E-03 -0.14464E-03 2595 0.169E-02 0.197E-02
RMM: 7 -0.107444172655E+04 -0.10286E-03 -0.12047E-03 1888 0.112E-02 0.133E-02
RMM: 8 -0.107444182695E+04 -0.10040E-03 -0.11182E-03 1943 0.121E-02 0.870E-03
RMM: 9 -0.107444193739E+04 -0.11044E-03 -0.11464E-03 1804 0.106E-02 0.453E-03
RMM: 10 -0.107444203633E+04 -0.98945E-04 -0.10198E-03 1771 0.980E-03 0.251E-03
RMM: 11 -0.107444213785E+04 -0.10152E-03 -0.10600E-03 1767 0.117E-02 0.180E-03
RMM: 12 -0.107444223256E+04 -0.94708E-04 -0.10030E-03 1747 0.129E-02 0.109E-03
RMM: 13 -0.107444232775E+04 -0.95186E-04 -0.10137E-03 1605 0.134E-02 0.120E-03
RMM: 14 -0.107444241882E+04 -0.91079E-04 -0.98548E-04 1592 0.142E-02
252 T= 695. E= -.10762150E+04 F= -.10744424E+04 E0= -.10744186E+04 EK= 0.13925E+02 SP= -.16E+02 SK= 0.45E-01
Information: wavefunction orthogonal band 718 0.8970
Information: wavefunction orthogonal band 736 0.8900
Information: wavefunction orthogonal band 768 0.8878
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107434089883E+04 0.10143E+00 -0.15350E+00 3588 0.126E+00 0.348E-01
RMM: 2 -0.107435037944E+04 -0.94806E-02 -0.12751E-01 4158 0.367E-01 0.283E-01
RMM: 3 -0.107435182158E+04 -0.14421E-02 -0.27627E-02 4308 0.133E-01 0.187E-01
RMM: 4 -0.107435240918E+04 -0.58760E-03 -0.69915E-03 3692 0.597E-02 0.105E-01
RMM: 5 -0.107435209373E+04 0.31545E-03 -0.19697E-03 3147 0.284E-02 0.570E-02
RMM: 6 -0.107435215198E+04 -0.58256E-04 -0.10861E-03 2554 0.177E-02 0.223E-02
RMM: 7 -0.107435222518E+04 -0.73200E-04 -0.81867E-04 2023 0.121E-02
253 T= 683. E= -.10761946E+04 F= -.10743522E+04 E0= -.10743276E+04 EK= 0.13685E+02 SP= -.16E+02 SK= 0.41E-01
Information: wavefunction orthogonal band 712 0.8997
Information: wavefunction orthogonal band 727 0.8876
Information: wavefunction orthogonal band 658 0.8941
Information: wavefunction orthogonal band 659 0.8804
Information: wavefunction orthogonal band 660 0.8389
Information: wavefunction orthogonal band 661 0.8342
Information: wavefunction orthogonal band 662 0.8344
Information: wavefunction orthogonal band 663 0.8298
Information: wavefunction orthogonal band 664 0.8276
Information: wavefunction orthogonal band 665 0.8346
Information: wavefunction orthogonal band 666 0.8280
Information: wavefunction orthogonal band 667 0.8328
Information: wavefunction orthogonal band 668 0.8308
Information: wavefunction orthogonal band 669 0.8336
Information: wavefunction orthogonal band 670 0.8299
Information: wavefunction orthogonal band 671 0.8341
Information: wavefunction orthogonal band 672 0.8336
Information: wavefunction orthogonal band 673 0.8412
Information: wavefunction orthogonal band 674 0.8409
Information: wavefunction orthogonal band 675 0.8378
Information: wavefunction orthogonal band 676 0.8437
Information: wavefunction orthogonal band 677 0.8343
Information: wavefunction orthogonal band 678 0.8382
Information: wavefunction orthogonal band 679 0.8389
Information: wavefunction orthogonal band 680 0.8397
Information: wavefunction orthogonal band 681 0.8390
Information: wavefunction orthogonal band 682 0.8378
Information: wavefunction orthogonal band 683 0.8374
Information: wavefunction orthogonal band 684 0.8410
Information: wavefunction orthogonal band 685 0.8423
Information: wavefunction orthogonal band 686 0.8457
Information: wavefunction orthogonal band 687 0.8432
Information: wavefunction orthogonal band 688 0.8425
Information: wavefunction orthogonal band 689 0.8424
Information: wavefunction orthogonal band 690 0.8478
Information: wavefunction orthogonal band 691 0.8441
Information: wavefunction orthogonal band 692 0.8377
Information: wavefunction orthogonal band 693 0.8444
Information: wavefunction orthogonal band 694 0.8430
Information: wavefunction orthogonal band 695 0.8445
Information: wavefunction orthogonal band 696 0.8463
Information: wavefunction orthogonal band 697 0.8468
Information: wavefunction orthogonal band 698 0.8435
Information: wavefunction orthogonal band 699 0.8456
Information: wavefunction orthogonal band 700 0.8489
Information: wavefunction orthogonal band 701 0.8465
Information: wavefunction orthogonal band 702 0.8473
Information: wavefunction orthogonal band 703 0.8495
Information: wavefunction orthogonal band 704 0.8464
Information: wavefunction orthogonal band 705 0.8489
Information: wavefunction orthogonal band 706 0.8477
Information: wavefunction orthogonal band 707 0.8486
Information: wavefunction orthogonal band 708 0.8526
Information: wavefunction orthogonal band 709 0.8480
Information: wavefunction orthogonal band 710 0.8512
Information: wavefunction orthogonal band 711 0.8500
Information: wavefunction orthogonal band 712 0.8493
Information: wavefunction orthogonal band 713 0.8531
Information: wavefunction orthogonal band 714 0.8530
Information: wavefunction orthogonal band 715 0.8525
Information: wavefunction orthogonal band 716 0.8525
Information: wavefunction orthogonal band 717 0.8548
Information: wavefunction orthogonal band 718 0.8567
Information: wavefunction orthogonal band 719 0.8496
Information: wavefunction orthogonal band 720 0.8564
Information: wavefunction orthogonal band 721 0.8544
Information: wavefunction orthogonal band 722 0.8527
Information: wavefunction orthogonal band 723 0.8548
Information: wavefunction orthogonal band 724 0.8523
Information: wavefunction orthogonal band 725 0.8577
Information: wavefunction orthogonal band 726 0.8572
Information: wavefunction orthogonal band 727 0.8589
Information: wavefunction orthogonal band 728 0.8616
Information: wavefunction orthogonal band 729 0.8551
Information: wavefunction orthogonal band 730 0.8596
Information: wavefunction orthogonal band 731 0.8621
Information: wavefunction orthogonal band 732 0.8553
Information: wavefunction orthogonal band 733 0.8608
Information: wavefunction orthogonal band 734 0.8602
Information: wavefunction orthogonal band 735 0.8616
Information: wavefunction orthogonal band 736 0.8630
Information: wavefunction orthogonal band 737 0.8605
Information: wavefunction orthogonal band 738 0.8652
Information: wavefunction orthogonal band 739 0.8641
Information: wavefunction orthogonal band 740 0.8709
Information: wavefunction orthogonal band 741 0.8696
Information: wavefunction orthogonal band 742 0.8756
Information: wavefunction orthogonal band 743 0.8685
Information: wavefunction orthogonal band 744 0.8724
Information: wavefunction orthogonal band 745 0.8690
Information: wavefunction orthogonal band 746 0.8745
Information: wavefunction orthogonal band 747 0.8731
Information: wavefunction orthogonal band 748 0.8792
Information: wavefunction orthogonal band 749 0.8712
Information: wavefunction orthogonal band 750 0.8761
Information: wavefunction orthogonal band 751 0.8795
Information: wavefunction orthogonal band 752 0.8781
Information: wavefunction orthogonal band 753 0.8830
Information: wavefunction orthogonal band 754 0.8825
Information: wavefunction orthogonal band 755 0.8824
Information: wavefunction orthogonal band 756 0.8868
Information: wavefunction orthogonal band 757 0.8896
Information: wavefunction orthogonal band 765 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107479925157E+04 -0.44710E+00 -0.14160E+00 3601 0.119E+00 0.381E-01
RMM: 2 -0.107480861764E+04 -0.93661E-02 -0.12510E-01 4184 0.344E-01 0.297E-01
RMM: 3 -0.107481015117E+04 -0.15335E-02 -0.29720E-02 4262 0.130E-01 0.152E-01
RMM: 4 -0.107481054736E+04 -0.39619E-03 -0.55482E-03 3734 0.535E-02 0.726E-02
RMM: 5 -0.107481066603E+04 -0.11867E-03 -0.20571E-03 2852 0.246E-02 0.479E-02
RMM: 6 -0.107481073844E+04 -0.72412E-04 -0.13941E-03 2413 0.174E-02 0.142E-02
RMM: 7 -0.107481084645E+04 -0.10801E-03 -0.12219E-03 2029 0.139E-02 0.856E-03
RMM: 8 -0.107481095203E+04 -0.10558E-03 -0.10936E-03 1893 0.112E-02 0.624E-03
RMM: 9 -0.107481105491E+04 -0.10288E-03 -0.10734E-03 1900 0.122E-02 0.405E-03
RMM: 10 -0.107481115392E+04 -0.99005E-04 -0.10416E-03 1956 0.131E-02 0.175E-03
RMM: 11 -0.107481124683E+04 -0.92910E-04 -0.97062E-04 1761 0.116E-02
254 T= 696. E= -.10762245E+04 F= -.10748112E+04 E0= -.10747875E+04 EK= 0.13953E+02 SP= -.15E+02 SK= 0.38E-01
Information: wavefunction orthogonal band 725 0.8955
Information: wavefunction orthogonal band 728 0.8903
Information: wavefunction orthogonal band 732 0.8924
Information: wavefunction orthogonal band 734 0.8652
Information: wavefunction orthogonal band 739 0.8986
Information: wavefunction orthogonal band 740 0.8922
Information: wavefunction orthogonal band 741 0.8826
Information: wavefunction orthogonal band 742 0.8920
Information: wavefunction orthogonal band 743 0.8961
Information: wavefunction orthogonal band 745 0.8960
Information: wavefunction orthogonal band 655 0.8988
Information: wavefunction orthogonal band 656 0.8894
Information: wavefunction orthogonal band 657 0.8957
Information: wavefunction orthogonal band 658 0.8590
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107542792107E+04 -0.61677E+00 -0.10876E+00 3662 0.104E+00 0.304E-01
RMM: 2 -0.107543645516E+04 -0.85341E-02 -0.10405E-01 4183 0.300E-01 0.243E-01
RMM: 3 -0.107543792621E+04 -0.14710E-02 -0.22962E-02 4154 0.112E-01 0.145E-01
RMM: 4 -0.107543822406E+04 -0.29784E-03 -0.47911E-03 3479 0.465E-02 0.477E-02
RMM: 5 -0.107543838689E+04 -0.16284E-03 -0.18597E-03 2752 0.228E-02 0.312E-02
RMM: 6 -0.107543848157E+04 -0.94673E-04 -0.13284E-03 2065 0.148E-02 0.179E-02
RMM: 7 -0.107543859587E+04 -0.11431E-03 -0.12515E-03 2126 0.152E-02 0.725E-03
RMM: 8 -0.107543871659E+04 -0.12071E-03 -0.12403E-03 1863 0.113E-02 0.450E-03
RMM: 9 -0.107543882747E+04 -0.11088E-03 -0.11435E-03 1753 0.106E-02 0.351E-03
RMM: 10 -0.107543893921E+04 -0.11174E-03 -0.11735E-03 1892 0.135E-02 0.182E-03
RMM: 11 -0.107543904705E+04 -0.10784E-03 -0.11380E-03 1876 0.140E-02 0.114E-03
RMM: 12 -0.107543915647E+04 -0.10942E-03 -0.11584E-03 1906 0.145E-02 0.118E-03
RMM: 13 -0.107543926026E+04 -0.10379E-03 -0.10962E-03 1660 0.133E-02 0.138E-03
RMM: 14 -0.107543936397E+04 -0.10371E-03 -0.10955E-03 1510 0.136E-02 0.276E-03
RMM: 15 -0.107543946213E+04 -0.98163E-04 -0.10607E-03 1470 0.152E-02 0.296E-03
RMM: 16 -0.107543956168E+04 -0.99548E-04 -0.10779E-03 1541 0.164E-02 0.327E-03
RMM: 17 -0.107543965881E+04 -0.97128E-04 -0.10483E-03 1609 0.162E-02 0.356E-03
RMM: 18 -0.107543975454E+04 -0.95729E-04 -0.10169E-03 1458 0.143E-02 0.415E-03
RMM: 19 -0.107543984727E+04 -0.92726E-04 -0.99323E-04 1526 0.155E-02
255 T= 718. E= -.10762643E+04 F= -.10754398E+04 E0= -.10754173E+04 EK= 0.14379E+02 SP= -.15E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 692 0.8992
Information: wavefunction orthogonal band 702 0.8994
Information: wavefunction orthogonal band 704 0.8997
Information: wavefunction orthogonal band 719 0.8878
Information: wavefunction orthogonal band 721 0.8878
Information: wavefunction orthogonal band 731 0.8964
Information: wavefunction orthogonal band 733 0.8918
Information: wavefunction orthogonal band 735 0.8962
Information: wavefunction orthogonal band 736 0.8966
Information: wavefunction orthogonal band 742 0.8955
Information: wavefunction orthogonal band 743 0.8916
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107566289396E+04 -0.22314E+00 -0.13415E+00 3606 0.113E+00 0.368E-01
RMM: 2 -0.107567209705E+04 -0.92031E-02 -0.12112E-01 4155 0.323E-01 0.307E-01
RMM: 3 -0.107567324316E+04 -0.11461E-02 -0.26006E-02 4158 0.120E-01 0.204E-01
RMM: 4 -0.107567344523E+04 -0.20207E-03 -0.68272E-03 3390 0.529E-02 0.677E-02
RMM: 5 -0.107567366399E+04 -0.21877E-03 -0.23100E-03 3123 0.275E-02 0.556E-02
RMM: 6 -0.107567366086E+04 0.31351E-05 -0.13601E-03 2246 0.159E-02 0.284E-02
RMM: 7 -0.107567376361E+04 -0.10275E-03 -0.12753E-03 2388 0.155E-02 0.104E-02
RMM: 8 -0.107567386247E+04 -0.98858E-04 -0.10570E-03 1776 0.992E-03 0.735E-03
RMM: 9 -0.107567394834E+04 -0.85873E-04 -0.91585E-04 1829 0.115E-02
256 T= 720. E= -.10762737E+04 F= -.10756739E+04 E0= -.10756508E+04 EK= 0.14432E+02 SP= -.15E+02 SK= 0.43E-01
Information: wavefunction orthogonal band 709 0.8971
Information: wavefunction orthogonal band 744 0.8957
Information: wavefunction orthogonal band 748 0.8960
Information: wavefunction orthogonal band 654 0.8843
Information: wavefunction orthogonal band 658 0.8734
Information: wavefunction orthogonal band 659 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107541941481E+04 0.25445E+00 -0.13174E+00 3600 0.116E+00 0.300E-01
RMM: 2 -0.107542891236E+04 -0.94976E-02 -0.11820E-01 4174 0.338E-01 0.244E-01
RMM: 3 -0.107543082413E+04 -0.19118E-02 -0.26292E-02 4268 0.124E-01 0.180E-01
RMM: 4 -0.107543104432E+04 -0.22019E-03 -0.58322E-03 3567 0.529E-02 0.676E-02
RMM: 5 -0.107543113987E+04 -0.95556E-04 -0.21972E-03 3187 0.277E-02 0.412E-02
RMM: 6 -0.107543118075E+04 -0.40876E-04 -0.12250E-03 2194 0.153E-02 0.229E-02
RMM: 7 -0.107543126280E+04 -0.82048E-04 -0.10377E-03 2238 0.139E-02 0.104E-02
RMM: 8 -0.107543135067E+04 -0.87876E-04 -0.92903E-04 1853 0.107E-02
257 T= 701. E= -.10762412E+04 F= -.10754314E+04 E0= -.10754079E+04 EK= 0.14043E+02 SP= -.15E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107519060063E+04 0.24066E+00 -0.15629E+00 3600 0.126E+00 0.382E-01
RMM: 2 -0.107520098648E+04 -0.10386E-01 -0.13584E-01 4189 0.364E-01 0.311E-01
RMM: 3 -0.107520259872E+04 -0.16122E-02 -0.30314E-02 4303 0.135E-01 0.182E-01
RMM: 4 -0.107520293718E+04 -0.33847E-03 -0.63316E-03 3710 0.567E-02 0.690E-02
RMM: 5 -0.107520309187E+04 -0.15468E-03 -0.20175E-03 3037 0.261E-02 0.504E-02
RMM: 6 -0.107520312039E+04 -0.28524E-04 -0.12837E-03 2358 0.171E-02 0.202E-02
RMM: 7 -0.107520321327E+04 -0.92876E-04 -0.10487E-03 1958 0.131E-02 0.887E-03
RMM: 8 -0.107520330897E+04 -0.95702E-04 -0.98774E-04 1905 0.115E-02
258 T= 683. E= -.10762069E+04 F= -.10752033E+04 E0= -.10751809E+04 EK= 0.13676E+02 SP= -.15E+02 SK= 0.42E-01
Information: wavefunction orthogonal band 687 0.8933
Information: wavefunction orthogonal band 718 0.8996
Information: wavefunction orthogonal band 742 0.8744
Information: wavefunction orthogonal band 743 0.8970
Information: wavefunction orthogonal band 655 0.8690
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107542558816E+04 -0.22237E+00 -0.12350E+00 3658 0.111E+00 0.341E-01
RMM: 2 -0.107543523287E+04 -0.96447E-02 -0.11909E-01 4199 0.321E-01 0.275E-01
RMM: 3 -0.107543665153E+04 -0.14187E-02 -0.25954E-02 4245 0.121E-01 0.166E-01
RMM: 4 -0.107543721357E+04 -0.56205E-03 -0.66707E-03 3643 0.537E-02 0.795E-02
RMM: 5 -0.107543719131E+04 0.22262E-04 -0.23120E-03 2997 0.268E-02 0.505E-02
RMM: 6 -0.107543731870E+04 -0.12739E-03 -0.18084E-03 2370 0.170E-02 0.173E-02
RMM: 7 -0.107543745568E+04 -0.13697E-03 -0.14302E-03 2014 0.131E-02 0.865E-03
RMM: 8 -0.107543759977E+04 -0.14409E-03 -0.14639E-03 1851 0.101E-02 0.692E-03
RMM: 9 -0.107543772012E+04 -0.12035E-03 -0.12284E-03 1790 0.115E-02 0.428E-03
RMM: 10 -0.107543785602E+04 -0.13590E-03 -0.14362E-03 2103 0.173E-02 0.234E-03
RMM: 11 -0.107543797082E+04 -0.11480E-03 -0.11978E-03 1852 0.134E-02 0.199E-03
RMM: 12 -0.107543809472E+04 -0.12390E-03 -0.13190E-03 1984 0.154E-02 0.189E-03
RMM: 13 -0.107543820247E+04 -0.10775E-03 -0.11334E-03 1679 0.130E-02 0.245E-03
RMM: 14 -0.107543831567E+04 -0.11321E-03 -0.11943E-03 1582 0.146E-02 0.316E-03
RMM: 15 -0.107543841821E+04 -0.10253E-03 -0.11058E-03 1520 0.153E-02 0.383E-03
RMM: 16 -0.107543852400E+04 -0.10579E-03 -0.11354E-03 1551 0.155E-02 0.439E-03
RMM: 17 -0.107543861964E+04 -0.95642E-04 -0.10317E-03 1482 0.157E-02 0.526E-03
RMM: 18 -0.107543871858E+04 -0.98945E-04 -0.10847E-03 1578 0.172E-02 0.575E-03
RMM: 19 -0.107543881020E+04 -0.91620E-04 -0.98501E-04 1480 0.158E-02
259 T= 685. E= -.10762271E+04 F= -.10754388E+04 E0= -.10754164E+04 EK= 0.13730E+02 SP= -.15E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 679 0.8963
Information: wavefunction orthogonal band 686 0.8813
Information: wavefunction orthogonal band 689 0.8978
Information: wavefunction orthogonal band 692 0.8937
Information: wavefunction orthogonal band 693 0.8785
Information: wavefunction orthogonal band 698 0.8968
Information: wavefunction orthogonal band 717 0.8783
Information: wavefunction orthogonal band 719 0.8927
Information: wavefunction orthogonal band 723 0.8866
Information: wavefunction orthogonal band 729 0.8975
Information: wavefunction orthogonal band 654 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107589250065E+04 -0.45378E+00 -0.11009E+00 3666 0.104E+00 0.304E-01
RMM: 2 -0.107590146813E+04 -0.89675E-02 -0.10741E-01 4186 0.302E-01 0.241E-01
RMM: 3 -0.107590308715E+04 -0.16190E-02 -0.22666E-02 4175 0.113E-01 0.158E-01
RMM: 4 -0.107590365737E+04 -0.57022E-03 -0.55262E-03 3622 0.501E-02 0.867E-02
RMM: 5 -0.107590348274E+04 0.17463E-03 -0.18756E-03 2946 0.261E-02 0.381E-02
RMM: 6 -0.107590357450E+04 -0.91760E-04 -0.11423E-03 2199 0.152E-02 0.151E-02
RMM: 7 -0.107590366177E+04 -0.87266E-04 -0.94388E-04 2024 0.135E-02
260 T= 699. E= -.10762532E+04 F= -.10759037E+04 E0= -.10758803E+04 EK= 0.14014E+02 SP= -.14E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 676 0.8943
Information: wavefunction orthogonal band 698 0.8709
Information: wavefunction orthogonal band 705 0.8944
Information: wavefunction orthogonal band 733 0.8967
Information: wavefunction orthogonal band 740 0.8784
Information: wavefunction orthogonal band 743 0.8666
Information: wavefunction orthogonal band 744 0.8760
Information: wavefunction orthogonal band 745 0.8848
Information: wavefunction orthogonal band 748 0.8948
Information: wavefunction orthogonal band 749 0.8571
Information: wavefunction orthogonal band 750 0.8720
Information: wavefunction orthogonal band 751 0.8566
Information: wavefunction orthogonal band 752 0.8804
Information: wavefunction orthogonal band 753 0.8933
Information: wavefunction orthogonal band 754 0.8804
Information: wavefunction orthogonal band 755 0.8942
Information: wavefunction orthogonal band 756 0.8848
Information: wavefunction orthogonal band 757 0.8926
Information: wavefunction orthogonal band 758 0.8704
Information: wavefunction orthogonal band 759 0.8913
Information: wavefunction orthogonal band 760 0.8935
Information: wavefunction orthogonal band 656 0.8598
Information: wavefunction orthogonal band 657 0.8915
Information: wavefunction orthogonal band 658 0.8711
Information: wavefunction orthogonal band 659 0.8852
Information: wavefunction orthogonal band 660 0.8863
Information: wavefunction orthogonal band 661 0.8945
Information: wavefunction orthogonal band 662 0.8931
Information: wavefunction orthogonal band 663 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107623350343E+04 -0.32993E+00 -0.12930E+00 3647 0.110E+00 0.351E-01
RMM: 2 -0.107624280724E+04 -0.93038E-02 -0.12033E-01 4203 0.314E-01 0.283E-01
RMM: 3 -0.107624424326E+04 -0.14360E-02 -0.26216E-02 4289 0.118E-01 0.191E-01
RMM: 4 -0.107624481786E+04 -0.57460E-03 -0.71472E-03 3558 0.535E-02 0.104E-01
RMM: 5 -0.107624461453E+04 0.20332E-03 -0.27661E-03 3154 0.301E-02 0.518E-02
RMM: 6 -0.107624473839E+04 -0.12386E-03 -0.16815E-03 2367 0.164E-02 0.267E-02
RMM: 7 -0.107624486960E+04 -0.13121E-03 -0.14292E-03 2204 0.136E-02 0.147E-02
RMM: 8 -0.107624498408E+04 -0.11448E-03 -0.12882E-03 1891 0.106E-02 0.674E-03
RMM: 9 -0.107624509511E+04 -0.11103E-03 -0.11500E-03 1857 0.124E-02 0.470E-03
RMM: 10 -0.107624521583E+04 -0.12071E-03 -0.12905E-03 2154 0.174E-02 0.242E-03
RMM: 11 -0.107624532143E+04 -0.10560E-03 -0.10963E-03 1801 0.119E-02 0.222E-03
RMM: 12 -0.107624542841E+04 -0.10698E-03 -0.11390E-03 1927 0.138E-02 0.225E-03
RMM: 13 -0.107624552527E+04 -0.96863E-04 -0.10229E-03 1592 0.120E-02 0.265E-03
RMM: 14 -0.107624562130E+04 -0.96029E-04 -0.10122E-03 1536 0.137E-02 0.288E-03
RMM: 15 -0.107624571466E+04 -0.93367E-04 -0.10167E-03 1632 0.162E-02 0.337E-03
RMM: 16 -0.107624580465E+04 -0.89987E-04 -0.95781E-04 1468 0.141E-02
261 T= 708. E= -.10762623E+04 F= -.10762458E+04 E0= -.10762233E+04 EK= 0.14192E+02 SP= -.14E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 722 0.8894
Information: wavefunction orthogonal band 726 0.8914
Information: wavefunction orthogonal band 735 0.8999
Information: wavefunction orthogonal band 741 0.8364
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107630423376E+04 -0.58519E-01 -0.11516E+00 3731 0.107E+00 0.280E-01
RMM: 2 -0.107631312272E+04 -0.88890E-02 -0.10303E-01 4182 0.297E-01 0.218E-01
RMM: 3 -0.107631484753E+04 -0.17248E-02 -0.24021E-02 4269 0.112E-01 0.152E-01
RMM: 4 -0.107631524158E+04 -0.39405E-03 -0.53481E-03 3499 0.488E-02 0.742E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 5 -0.107631523151E+04 0.10068E-04 -0.22676E-03 3042 0.272E-02 0.447E-02
RMM: 6 -0.107631528930E+04 -0.57793E-04 -0.12855E-03 2239 0.161E-02 0.232E-02
RMM: 7 -0.107631539533E+04 -0.10603E-03 -0.12578E-03 2327 0.152E-02 0.120E-02
RMM: 8 -0.107631549062E+04 -0.95296E-04 -0.10164E-03 1789 0.994E-03 0.759E-03
RMM: 9 -0.107631558103E+04 -0.90407E-04 -0.95511E-04 1770 0.100E-02
262 T= 704. E= -.10762636E+04 F= -.10763156E+04 E0= -.10762949E+04 EK= 0.14102E+02 SP= -.14E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 710 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107608505317E+04 0.23044E+00 -0.11833E+00 3716 0.110E+00 0.274E-01
RMM: 2 -0.107609357268E+04 -0.85195E-02 -0.99193E-02 4151 0.306E-01 0.205E-01
RMM: 3 -0.107609574741E+04 -0.21747E-02 -0.25459E-02 4235 0.116E-01 0.144E-01
RMM: 4 -0.107609623417E+04 -0.48676E-03 -0.56029E-03 3600 0.484E-02 0.922E-02
RMM: 5 -0.107609615033E+04 0.83843E-04 -0.22943E-03 3062 0.260E-02 0.314E-02
RMM: 6 -0.107609629359E+04 -0.14327E-03 -0.16308E-03 2214 0.152E-02 0.177E-02
RMM: 7 -0.107609640798E+04 -0.11439E-03 -0.12390E-03 1944 0.111E-02 0.984E-03
RMM: 8 -0.107609652890E+04 -0.12092E-03 -0.12635E-03 1887 0.105E-02 0.436E-03
RMM: 9 -0.107609663078E+04 -0.10188E-03 -0.10469E-03 1756 0.107E-02 0.278E-03
RMM: 10 -0.107609674158E+04 -0.11080E-03 -0.11791E-03 1964 0.149E-02 0.168E-03
RMM: 11 -0.107609683330E+04 -0.91720E-04 -0.96108E-04 1751 0.121E-02
263 T= 686. E= -.10762461E+04 F= -.10760968E+04 E0= -.10760771E+04 EK= 0.13744E+02 SP= -.14E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 730 0.8968
Information: wavefunction orthogonal band 733 0.8987
Information: wavefunction orthogonal band 740 0.8036
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107585253275E+04 0.24421E+00 -0.13085E+00 3687 0.112E+00 0.314E-01
RMM: 2 -0.107586124555E+04 -0.87128E-02 -0.10650E-01 4181 0.315E-01 0.242E-01
RMM: 3 -0.107586281823E+04 -0.15727E-02 -0.24310E-02 4201 0.118E-01 0.125E-01
RMM: 4 -0.107586319279E+04 -0.37457E-03 -0.50973E-03 3577 0.489E-02 0.484E-02
RMM: 5 -0.107586334989E+04 -0.15710E-03 -0.17863E-03 2838 0.235E-02 0.398E-02
RMM: 6 -0.107586342143E+04 -0.71536E-04 -0.12434E-03 2261 0.157E-02 0.191E-02
RMM: 7 -0.107586351294E+04 -0.91508E-04 -0.96880E-04 2042 0.134E-02
264 T= 669. E= -.10762146E+04 F= -.10758635E+04 E0= -.10758437E+04 EK= 0.13398E+02 SP= -.14E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 694 0.8950
Information: wavefunction orthogonal band 695 0.8922
Information: wavefunction orthogonal band 696 0.8830
Information: wavefunction orthogonal band 697 0.8895
Information: wavefunction orthogonal band 703 0.8885
Information: wavefunction orthogonal band 707 0.8999
Information: wavefunction orthogonal band 730 0.8730
Information: wavefunction orthogonal band 733 0.8978
Information: wavefunction orthogonal band 737 0.8946
Information: wavefunction orthogonal band 655 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107605001488E+04 -0.18659E+00 -0.13307E+00 3752 0.110E+00 0.369E-01
RMM: 2 -0.107605839668E+04 -0.83818E-02 -0.11102E-01 4166 0.303E-01 0.287E-01
RMM: 3 -0.107605975035E+04 -0.13537E-02 -0.27162E-02 4150 0.119E-01 0.135E-01
RMM: 4 -0.107606039810E+04 -0.64775E-03 -0.61206E-03 3671 0.515E-02 0.979E-02
RMM: 5 -0.107606017243E+04 0.22567E-03 -0.18131E-03 2947 0.250E-02 0.610E-02
RMM: 6 -0.107606033122E+04 -0.15880E-03 -0.16349E-03 2748 0.191E-02 0.216E-02
RMM: 7 -0.107606040349E+04 -0.72270E-04 -0.10213E-03 2048 0.124E-02 0.137E-02
RMM: 8 -0.107606049891E+04 -0.95417E-04 -0.10734E-03 1992 0.115E-02 0.829E-03
RMM: 9 -0.107606059059E+04 -0.91685E-04 -0.89892E-04 1825 0.100E-02
265 T= 672. E= -.10762182E+04 F= -.10760606E+04 E0= -.10760400E+04 EK= 0.13464E+02 SP= -.14E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 683 0.8823
Information: wavefunction orthogonal band 687 0.8993
Information: wavefunction orthogonal band 699 0.8992
Information: wavefunction orthogonal band 709 0.8777
Information: wavefunction orthogonal band 711 0.8801
Information: wavefunction orthogonal band 712 0.8885
Information: wavefunction orthogonal band 716 0.8779
Information: wavefunction orthogonal band 717 0.8918
Information: wavefunction orthogonal band 718 0.8882
Information: wavefunction orthogonal band 719 0.8989
Information: wavefunction orthogonal band 720 0.8723
Information: wavefunction orthogonal band 721 0.8714
Information: wavefunction orthogonal band 722 0.8978
Information: wavefunction orthogonal band 725 0.8957
Information: wavefunction orthogonal band 726 0.8948
Information: wavefunction orthogonal band 738 0.8732
Information: wavefunction orthogonal band 739 0.8102
Information: wavefunction orthogonal band 741 0.8711
Information: wavefunction orthogonal band 653 0.8679
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107663876097E+04 -0.57826E+00 -0.97974E-01 3738 0.979E-01 0.286E-01
RMM: 2 -0.107664596729E+04 -0.72063E-02 -0.84439E-02 4116 0.269E-01 0.224E-01
RMM: 3 -0.107664772929E+04 -0.17620E-02 -0.22105E-02 4061 0.105E-01 0.132E-01
RMM: 4 -0.107664812840E+04 -0.39911E-03 -0.40703E-03 3452 0.440E-02 0.602E-02
RMM: 5 -0.107664813761E+04 -0.92074E-05 -0.16618E-03 2808 0.231E-02 0.346E-02
RMM: 6 -0.107664821233E+04 -0.74719E-04 -0.11146E-03 2123 0.147E-02 0.138E-02
RMM: 7 -0.107664830267E+04 -0.90348E-04 -0.94591E-04 2042 0.131E-02
266 T= 693. E= -.10762648E+04 F= -.10766483E+04 E0= -.10766283E+04 EK= 0.13891E+02 SP= -.14E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 681 0.8989
Information: wavefunction orthogonal band 737 0.8938
Information: wavefunction orthogonal band 744 0.8555
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107701309270E+04 -0.36488E+00 -0.10690E+00 3718 0.103E+00 0.320E-01
RMM: 2 -0.107702024862E+04 -0.71559E-02 -0.87472E-02 4117 0.283E-01 0.248E-01
RMM: 3 -0.107702184023E+04 -0.15916E-02 -0.24117E-02 4113 0.110E-01 0.139E-01
RMM: 4 -0.107702232402E+04 -0.48379E-03 -0.53874E-03 3540 0.471E-02 0.727E-02
RMM: 5 -0.107702232929E+04 -0.52689E-05 -0.22402E-03 2907 0.244E-02 0.441E-02
RMM: 6 -0.107702246162E+04 -0.13233E-03 -0.16611E-03 2242 0.155E-02 0.138E-02
RMM: 7 -0.107702259517E+04 -0.13356E-03 -0.13690E-03 2024 0.128E-02 0.848E-03
RMM: 8 -0.107702272529E+04 -0.13012E-03 -0.13516E-03 1890 0.104E-02 0.512E-03
RMM: 9 -0.107702283958E+04 -0.11429E-03 -0.11567E-03 1786 0.112E-02 0.250E-03
RMM: 10 -0.107702296373E+04 -0.12415E-03 -0.13094E-03 2101 0.170E-02 0.147E-03
RMM: 11 -0.107702307164E+04 -0.10791E-03 -0.11207E-03 1768 0.129E-02 0.132E-03
RMM: 12 -0.107702318326E+04 -0.11162E-03 -0.11820E-03 1876 0.145E-02 0.149E-03
RMM: 13 -0.107702328224E+04 -0.98975E-04 -0.10594E-03 1645 0.138E-02 0.228E-03
RMM: 14 -0.107702338475E+04 -0.10251E-03 -0.11105E-03 1726 0.160E-02 0.207E-03
RMM: 15 -0.107702347555E+04 -0.90806E-04 -0.98317E-04 1539 0.149E-02
267 T= 705. E= -.10762966E+04 F= -.10770235E+04 E0= -.10770044E+04 EK= 0.14122E+02 SP= -.13E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 698 0.8881
Information: wavefunction orthogonal band 737 0.8150
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107677013127E+04 0.25325E+00 -0.12246E+00 3732 0.113E+00 0.314E-01
RMM: 2 -0.107677842279E+04 -0.82915E-02 -0.99810E-02 4164 0.319E-01 0.240E-01
RMM: 3 -0.107678022800E+04 -0.18052E-02 -0.26611E-02 4208 0.121E-01 0.147E-01
RMM: 4 -0.107678051512E+04 -0.28712E-03 -0.52765E-03 3537 0.509E-02 0.615E-02
RMM: 5 -0.107678061749E+04 -0.10237E-03 -0.21905E-03 3086 0.263E-02 0.461E-02
RMM: 6 -0.107678066288E+04 -0.45388E-04 -0.12429E-03 2194 0.156E-02 0.250E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107678076123E+04 -0.98355E-04 -0.11313E-03 2217 0.145E-02 0.839E-03
RMM: 8 -0.107678085258E+04 -0.91347E-04 -0.95771E-04 1773 0.946E-03
268 T= 688. E= -.10762802E+04 F= -.10767809E+04 E0= -.10767621E+04 EK= 0.13783E+02 SP= -.13E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 724 0.8994
Information: wavefunction orthogonal band 733 0.8375
Information: wavefunction orthogonal band 734 0.8327
Information: wavefunction orthogonal band 735 0.8431
Information: wavefunction orthogonal band 737 0.8389
Information: wavefunction orthogonal band 738 0.8850
Information: wavefunction orthogonal band 654 0.8950
Information: wavefunction orthogonal band 656 0.8983
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107620012694E+04 0.58063E+00 -0.14703E+00 3712 0.124E+00 0.339E-01
RMM: 2 -0.107620853379E+04 -0.84069E-02 -0.10896E-01 4156 0.349E-01 0.251E-01
RMM: 3 -0.107621068047E+04 -0.21467E-02 -0.30751E-02 4272 0.136E-01 0.135E-01
RMM: 4 -0.107621107915E+04 -0.39868E-03 -0.54005E-03 3748 0.554E-02 0.769E-02
RMM: 5 -0.107621106135E+04 0.17805E-04 -0.17465E-03 3022 0.263E-02 0.465E-02
RMM: 6 -0.107621111586E+04 -0.54515E-04 -0.10348E-03 2272 0.167E-02 0.174E-02
RMM: 7 -0.107621118983E+04 -0.73971E-04 -0.81402E-04 2006 0.129E-02
269 T= 657. E= -.10762282E+04 F= -.10762112E+04 E0= -.10761922E+04 EK= 0.13164E+02 SP= -.13E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 680 0.8993
Information: wavefunction orthogonal band 685 0.8984
Information: wavefunction orthogonal band 723 0.8931
Information: wavefunction orthogonal band 726 0.8992
Information: wavefunction orthogonal band 728 0.8350
Information: wavefunction orthogonal band 729 0.8434
Information: wavefunction orthogonal band 732 0.8887
Information: wavefunction orthogonal band 739 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107602194343E+04 0.18917E+00 -0.15077E+00 3712 0.122E+00 0.399E-01
RMM: 2 -0.107603047040E+04 -0.85270E-02 -0.11640E-01 4144 0.336E-01 0.303E-01
RMM: 3 -0.107603209794E+04 -0.16275E-02 -0.32080E-02 4125 0.132E-01 0.143E-01
RMM: 4 -0.107603263485E+04 -0.53691E-03 -0.68598E-03 3720 0.548E-02 0.768E-02
RMM: 5 -0.107603292545E+04 -0.29061E-03 -0.29285E-03 2965 0.254E-02 0.437E-02
RMM: 6 -0.107603305040E+04 -0.12494E-03 -0.21863E-03 2311 0.171E-02 0.161E-02
RMM: 7 -0.107603323077E+04 -0.18037E-03 -0.19089E-03 2089 0.142E-02 0.102E-02
RMM: 8 -0.107603341116E+04 -0.18039E-03 -0.18136E-03 1950 0.115E-02 0.743E-03
RMM: 9 -0.107603357829E+04 -0.16713E-03 -0.16893E-03 1871 0.114E-02 0.364E-03
RMM: 10 -0.107603374245E+04 -0.16416E-03 -0.16871E-03 1964 0.135E-02 0.201E-03
RMM: 11 -0.107603389405E+04 -0.15160E-03 -0.15490E-03 1810 0.118E-02 0.191E-03
RMM: 12 -0.107603404334E+04 -0.14929E-03 -0.15660E-03 1936 0.146E-02 0.225E-03
RMM: 13 -0.107603418132E+04 -0.13799E-03 -0.14597E-03 1670 0.141E-02 0.388E-03
RMM: 14 -0.107603431709E+04 -0.13577E-03 -0.14276E-03 1637 0.155E-02 0.285E-03
RMM: 15 -0.107603444370E+04 -0.12661E-03 -0.13591E-03 1658 0.171E-02 0.251E-03
RMM: 16 -0.107603456986E+04 -0.12616E-03 -0.13618E-03 1721 0.185E-02 0.240E-03
RMM: 17 -0.107603468892E+04 -0.11906E-03 -0.12829E-03 1604 0.166E-02 0.268E-03
RMM: 18 -0.107603480431E+04 -0.11539E-03 -0.12496E-03 1578 0.164E-02 0.338E-03
RMM: 19 -0.107603491536E+04 -0.11105E-03 -0.12006E-03 1527 0.160E-02 0.413E-03
RMM: 20 -0.107603502427E+04 -0.10891E-03 -0.11980E-03 1541 0.159E-02 0.477E-03
RMM: 21 -0.107603512335E+04 -0.99075E-04 -0.11321E-03 1551 0.155E-02 0.546E-03
RMM: 22 -0.107603522187E+04 -0.98522E-04 -0.10671E-03 1501 0.146E-02 0.616E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 23 -0.107603531569E+04 -0.93826E-04 -0.10234E-03 1505 0.150E-02 0.687E-03
RMM: 24 -0.107603540694E+04 -0.91243E-04 -0.10107E-03 1552 0.161E-02 0.759E-03
RMM: 25 -0.107603549406E+04 -0.87122E-04 -0.94817E-04 1495 0.151E-02
270 T= 645. E= -.10762240E+04 F= -.10760355E+04 E0= -.10760165E+04 EK= 0.12915E+02 SP= -.13E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 677 0.8876
Information: wavefunction orthogonal band 687 0.8902
Information: wavefunction orthogonal band 694 0.8983
Information: wavefunction orthogonal band 703 0.8899
Information: wavefunction orthogonal band 704 0.8962
Information: wavefunction orthogonal band 705 0.8676
Information: wavefunction orthogonal band 708 0.8831
Information: wavefunction orthogonal band 709 0.8931
Information: wavefunction orthogonal band 712 0.8932
Information: wavefunction orthogonal band 715 0.8813
Information: wavefunction orthogonal band 716 0.8815
Information: wavefunction orthogonal band 717 0.8657
Information: wavefunction orthogonal band 718 0.8949
Information: wavefunction orthogonal band 719 0.8826
Information: wavefunction orthogonal band 720 0.8926
Information: wavefunction orthogonal band 721 0.8798
Information: wavefunction orthogonal band 722 0.8674
Information: wavefunction orthogonal band 723 0.8481
Information: wavefunction orthogonal band 724 0.8312
Information: wavefunction orthogonal band 725 0.8123
Information: wavefunction orthogonal band 726 0.8144
Information: wavefunction orthogonal band 727 0.8160
Information: wavefunction orthogonal band 728 0.7625
Information: wavefunction orthogonal band 729 0.7161
Information: wavefunction orthogonal band 730 0.6780
Information: wavefunction orthogonal band 731 0.7221
Information: wavefunction orthogonal band 732 0.8614
Information: wavefunction orthogonal band 742 0.8501
Information: wavefunction orthogonal band 743 0.8821
Information: wavefunction orthogonal band 657 0.8926
Information: wavefunction orthogonal band 659 0.8962
Information: wavefunction orthogonal band 660 0.8998
Information: wavefunction orthogonal band 662 0.8760
Information: wavefunction orthogonal band 666 0.8948
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107631801724E+04 -0.28261E+00 -0.10256E+00 3778 0.106E+00 0.266E-01
RMM: 2 -0.107632627717E+04 -0.82599E-02 -0.90223E-02 4151 0.303E-01 0.211E-01
RMM: 3 -0.107632835001E+04 -0.20728E-02 -0.26230E-02 4212 0.117E-01 0.145E-01
RMM: 4 -0.107632863861E+04 -0.28861E-03 -0.54750E-03 3462 0.508E-02 0.523E-02
RMM: 5 -0.107632879501E+04 -0.15640E-03 -0.23421E-03 3139 0.268E-02 0.397E-02
RMM: 6 -0.107632885538E+04 -0.60368E-04 -0.11941E-03 2202 0.154E-02 0.241E-02
RMM: 7 -0.107632897344E+04 -0.11806E-03 -0.12819E-03 2333 0.151E-02 0.115E-02
RMM: 8 -0.107632905726E+04 -0.83822E-04 -0.90866E-04 1818 0.956E-03
271 T= 655. E= -.10762615E+04 F= -.10763291E+04 E0= -.10763102E+04 EK= 0.13120E+02 SP= -.13E+02 SK= 0.26E-02
Information: wavefunction orthogonal band 668 0.8842
Information: wavefunction orthogonal band 669 0.8965
Information: wavefunction orthogonal band 671 0.8980
Information: wavefunction orthogonal band 677 0.8988
Information: wavefunction orthogonal band 681 0.8856
Information: wavefunction orthogonal band 692 0.8841
Information: wavefunction orthogonal band 699 0.8839
Information: wavefunction orthogonal band 700 0.8722
Information: wavefunction orthogonal band 701 0.8961
Information: wavefunction orthogonal band 709 0.8742
Information: wavefunction orthogonal band 715 0.8887
Information: wavefunction orthogonal band 718 0.8642
Information: wavefunction orthogonal band 721 0.8344
Information: wavefunction orthogonal band 723 0.8348
Information: wavefunction orthogonal band 733 0.8793
Information: wavefunction orthogonal band 734 0.8901
Information: wavefunction orthogonal band 735 0.8916
Information: wavefunction orthogonal band 736 0.8839
Information: wavefunction orthogonal band 737 0.8798
Information: wavefunction orthogonal band 740 0.8623
Information: wavefunction orthogonal band 743 0.8485
Information: wavefunction orthogonal band 744 0.8615
Information: wavefunction orthogonal band 745 0.8658
Information: wavefunction orthogonal band 746 0.8717
Information: wavefunction orthogonal band 747 0.8809
Information: wavefunction orthogonal band 748 0.8744
Information: wavefunction orthogonal band 749 0.8893
Information: wavefunction orthogonal band 751 0.8891
Information: wavefunction orthogonal band 752 0.8850
Information: wavefunction orthogonal band 753 0.8859
Information: wavefunction orthogonal band 754 0.8903
Information: wavefunction orthogonal band 756 0.8926
Information: wavefunction orthogonal band 757 0.8950
Information: wavefunction orthogonal band 760 0.8852
Information: wavefunction orthogonal band 761 0.8744
Information: wavefunction orthogonal band 762 0.8813
Information: wavefunction orthogonal band 763 0.8996
Information: wavefunction orthogonal band 764 0.8908
Information: wavefunction orthogonal band 765 0.8999
Information: wavefunction orthogonal band 767 0.8780
Information: wavefunction orthogonal band 768 0.8757
Information: wavefunction orthogonal band 770 0.8974
Information: wavefunction orthogonal band 771 0.8961
Information: wavefunction orthogonal band 773 0.8880
Information: wavefunction orthogonal band 774 0.8830
Information: wavefunction orthogonal band 775 0.8761
Information: wavefunction orthogonal band 777 0.8769
Information: wavefunction orthogonal band 778 0.8902
Information: wavefunction orthogonal band 779 0.8533
Information: wavefunction orthogonal band 780 0.8694
Information: wavefunction orthogonal band 654 0.8039
Information: wavefunction orthogonal band 655 0.8250
Information: wavefunction orthogonal band 656 0.8452
Information: wavefunction orthogonal band 657 0.8418
Information: wavefunction orthogonal band 658 0.8531
Information: wavefunction orthogonal band 659 0.8544
Information: wavefunction orthogonal band 660 0.8387
Information: wavefunction orthogonal band 661 0.8426
Information: wavefunction orthogonal band 662 0.8585
Information: wavefunction orthogonal band 663 0.8524
Information: wavefunction orthogonal band 664 0.8613
Information: wavefunction orthogonal band 665 0.8734
Information: wavefunction orthogonal band 666 0.8928
Information: wavefunction orthogonal band 667 0.8805
Information: wavefunction orthogonal band 669 0.8743
Information: wavefunction orthogonal band 670 0.8902
Information: wavefunction orthogonal band 671 0.8880
Information: wavefunction orthogonal band 672 0.8875
Information: wavefunction orthogonal band 673 0.8832
Information: wavefunction orthogonal band 674 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107655708682E+04 -0.22811E+00 -0.10901E+00 3750 0.107E+00 0.306E-01
RMM: 2 -0.107656435676E+04 -0.72699E-02 -0.87471E-02 4157 0.298E-01 0.244E-01
RMM: 3 -0.107656599822E+04 -0.16415E-02 -0.23806E-02 4241 0.116E-01 0.161E-01
RMM: 4 -0.107656659790E+04 -0.59968E-03 -0.66770E-03 3553 0.516E-02 0.905E-02
RMM: 5 -0.107656642156E+04 0.17634E-03 -0.28718E-03 3145 0.286E-02 0.431E-02
RMM: 6 -0.107656656079E+04 -0.13923E-03 -0.19131E-03 2390 0.162E-02 0.251E-02
RMM: 7 -0.107656672050E+04 -0.15971E-03 -0.16706E-03 2264 0.139E-02 0.111E-02
RMM: 8 -0.107656686268E+04 -0.14218E-03 -0.15022E-03 1852 0.983E-03 0.629E-03
RMM: 9 -0.107656699244E+04 -0.12976E-03 -0.13226E-03 1755 0.106E-02 0.425E-03
RMM: 10 -0.107656713414E+04 -0.14170E-03 -0.14762E-03 2202 0.171E-02 0.308E-03
RMM: 11 -0.107656725532E+04 -0.12118E-03 -0.12408E-03 1740 0.110E-02 0.244E-03
RMM: 12 -0.107656737962E+04 -0.12430E-03 -0.13014E-03 1867 0.134E-02 0.215E-03
RMM: 13 -0.107656749006E+04 -0.11044E-03 -0.11549E-03 1533 0.120E-02 0.268E-03
RMM: 14 -0.107656760303E+04 -0.11297E-03 -0.11906E-03 1580 0.141E-02 0.327E-03
RMM: 15 -0.107656770540E+04 -0.10237E-03 -0.10946E-03 1477 0.140E-02 0.411E-03
RMM: 16 -0.107656780620E+04 -0.10080E-03 -0.10859E-03 1505 0.150E-02 0.421E-03
RMM: 17 -0.107656790090E+04 -0.94705E-04 -0.10139E-03 1511 0.156E-02 0.582E-03
RMM: 18 -0.107656799896E+04 -0.98054E-04 -0.10372E-03 1785 0.170E-02 0.847E-03
RMM: 19 -0.107656808881E+04 -0.89858E-04 -0.95066E-04 1713 0.156E-02
272 T= 665. E= -.10762742E+04 F= -.10765681E+04 E0= -.10765492E+04 EK= 0.13318E+02 SP= -.13E+02 SK= 0.66E-03
Information: wavefunction orthogonal band 695 0.8874
Information: wavefunction orthogonal band 696 0.8862
Information: wavefunction orthogonal band 697 0.8910
Information: wavefunction orthogonal band 699 0.8412
Information: wavefunction orthogonal band 700 0.8746
Information: wavefunction orthogonal band 701 0.8705
Information: wavefunction orthogonal band 702 0.8803
Information: wavefunction orthogonal band 703 0.8626
Information: wavefunction orthogonal band 704 0.8554
Information: wavefunction orthogonal band 705 0.8291
Information: wavefunction orthogonal band 706 0.8331
Information: wavefunction orthogonal band 707 0.8369
Information: wavefunction orthogonal band 708 0.7953
Information: wavefunction orthogonal band 709 0.8184
Information: wavefunction orthogonal band 712 0.8381
Information: wavefunction orthogonal band 714 0.8243
Information: wavefunction orthogonal band 715 0.8289
Information: wavefunction orthogonal band 716 0.8189
Information: wavefunction orthogonal band 717 0.8966
Information: wavefunction orthogonal band 718 0.8633
Information: wavefunction orthogonal band 719 0.8532
Information: wavefunction orthogonal band 720 0.8471
Information: wavefunction orthogonal band 721 0.8844
Information: wavefunction orthogonal band 722 0.8849
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107649441287E+04 0.73586E-01 -0.11337E+00 3744 0.111E+00 0.297E-01
RMM: 2 -0.107650160341E+04 -0.71905E-02 -0.86510E-02 4148 0.311E-01 0.231E-01
RMM: 3 -0.107650309584E+04 -0.14924E-02 -0.22836E-02 4231 0.119E-01 0.148E-01
RMM: 4 -0.107650326300E+04 -0.16716E-03 -0.51241E-03 3470 0.507E-02 0.588E-02
RMM: 5 -0.107650339286E+04 -0.12986E-03 -0.22759E-03 3131 0.274E-02 0.481E-02
RMM: 6 -0.107650341428E+04 -0.21415E-04 -0.10861E-03 2257 0.156E-02 0.302E-02
RMM: 7 -0.107650351575E+04 -0.10147E-03 -0.13685E-03 2547 0.172E-02 0.148E-02
RMM: 8 -0.107650359416E+04 -0.78404E-04 -0.90099E-04 1833 0.102E-02
273 T= 661. E= -.10762661E+04 F= -.10765036E+04 E0= -.10764844E+04 EK= 0.13250E+02 SP= -.13E+02 SK= 0.41E-05
Information: wavefunction orthogonal band 701 0.8621
Information: wavefunction orthogonal band 720 0.8495
Information: wavefunction orthogonal band 721 0.8586
Information: wavefunction orthogonal band 722 0.8669
Information: wavefunction orthogonal band 724 0.8807
Information: wavefunction orthogonal band 725 0.8849
Information: wavefunction orthogonal band 726 0.8862
Information: wavefunction orthogonal band 727 0.8958
Information: wavefunction orthogonal band 728 0.8934
Information: wavefunction orthogonal band 729 0.8917
Information: wavefunction orthogonal band 656 0.8960
Information: wavefunction orthogonal band 657 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107619210387E+04 0.31141E+00 -0.98812E-01 3737 0.107E+00 0.249E-01
RMM: 2 -0.107619817919E+04 -0.60753E-02 -0.72693E-02 4139 0.300E-01 0.183E-01
RMM: 3 -0.107619976363E+04 -0.15844E-02 -0.20176E-02 4206 0.116E-01 0.128E-01
RMM: 4 -0.107620011264E+04 -0.34901E-03 -0.49214E-03 3597 0.482E-02 0.757E-02
RMM: 5 -0.107620013855E+04 -0.25902E-04 -0.24263E-03 3005 0.264E-02 0.365E-02
RMM: 6 -0.107620025650E+04 -0.11795E-03 -0.15753E-03 2198 0.155E-02 0.215E-02
RMM: 7 -0.107620038541E+04 -0.12891E-03 -0.14097E-03 2043 0.129E-02 0.119E-02
RMM: 8 -0.107620051104E+04 -0.12563E-03 -0.13266E-03 1889 0.108E-02 0.425E-03
RMM: 9 -0.107620063216E+04 -0.12112E-03 -0.12459E-03 1846 0.112E-02 0.290E-03
RMM: 10 -0.107620075592E+04 -0.12376E-03 -0.13063E-03 1992 0.150E-02 0.184E-03
RMM: 11 -0.107620087441E+04 -0.11850E-03 -0.12421E-03 1804 0.133E-02 0.145E-03
RMM: 12 -0.107620099033E+04 -0.11591E-03 -0.12220E-03 1749 0.131E-02 0.153E-03
RMM: 13 -0.107620110194E+04 -0.11161E-03 -0.11865E-03 1602 0.134E-02 0.179E-03
RMM: 14 -0.107620121599E+04 -0.11405E-03 -0.12361E-03 1637 0.152E-02 0.276E-03
RMM: 15 -0.107620132826E+04 -0.11227E-03 -0.12437E-03 1561 0.151E-02 0.234E-03
RMM: 16 -0.107620142818E+04 -0.99920E-04 -0.11839E-03 1587 0.159E-02 0.233E-03
RMM: 17 -0.107620153267E+04 -0.10450E-03 -0.11458E-03 1617 0.172E-02 0.216E-03
RMM: 18 -0.107620163645E+04 -0.10378E-03 -0.11191E-03 1588 0.165E-02 0.215E-03
RMM: 19 -0.107620173849E+04 -0.10204E-03 -0.11011E-03 1583 0.169E-02 0.229E-03
RMM: 20 -0.107620183916E+04 -0.10067E-03 -0.10877E-03 1535 0.166E-02 0.278E-03
RMM: 21 -0.107620193976E+04 -0.10061E-03 -0.10884E-03 1574 0.161E-02 0.322E-03
RMM: 22 -0.107620203501E+04 -0.95250E-04 -0.10193E-03 1438 0.140E-02 0.364E-03
RMM: 23 -0.107620212902E+04 -0.94008E-04 -0.10153E-03 1489 0.152E-02 0.413E-03
RMM: 24 -0.107620222302E+04 -0.93998E-04 -0.10203E-03 1548 0.158E-02 0.457E-03
RMM: 25 -0.107620231380E+04 -0.90784E-04 -0.98166E-04 1472 0.144E-02
274 T= 647. E= -.10762556E+04 F= -.10762023E+04 E0= -.10761821E+04 EK= 0.12967E+02 SP= -.13E+02 SK= 0.72E-03
Information: wavefunction orthogonal band 678 0.8758
Information: wavefunction orthogonal band 682 0.8634
Information: wavefunction orthogonal band 683 0.8899
Information: wavefunction orthogonal band 684 0.8788
Information: wavefunction orthogonal band 685 0.8317
Information: wavefunction orthogonal band 686 0.8522
Information: wavefunction orthogonal band 687 0.8072
Information: wavefunction orthogonal band 688 0.7652
Information: wavefunction orthogonal band 689 0.7352
Information: wavefunction orthogonal band 690 0.7273
Information: wavefunction orthogonal band 691 0.7146
Information: wavefunction orthogonal band 692 0.7349
Information: wavefunction orthogonal band 693 0.7240
Information: wavefunction orthogonal band 694 0.7319
Information: wavefunction orthogonal band 695 0.7241
Information: wavefunction orthogonal band 696 0.6991
Information: wavefunction orthogonal band 697 0.7346
Information: wavefunction orthogonal band 698 0.8334
Information: wavefunction orthogonal band 699 0.7331
Information: wavefunction orthogonal band 700 0.7703
Information: wavefunction orthogonal band 701 0.7718
Information: wavefunction orthogonal band 702 0.8970
Information: wavefunction orthogonal band 730 0.8926
Information: wavefunction orthogonal band 731 0.8967
Information: wavefunction orthogonal band 653 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107583236033E+04 0.36986E+00 -0.10640E+00 3758 0.117E+00 0.240E-01
RMM: 2 -0.107584056295E+04 -0.82026E-02 -0.87749E-02 4136 0.333E-01 0.177E-01
RMM: 3 -0.107584248654E+04 -0.19236E-02 -0.22236E-02 4283 0.129E-01 0.137E-01
RMM: 4 -0.107584272331E+04 -0.23677E-03 -0.52377E-03 3568 0.534E-02 0.540E-02
RMM: 5 -0.107584293507E+04 -0.21175E-03 -0.24892E-03 3134 0.289E-02 0.410E-02
RMM: 6 -0.107584297583E+04 -0.40761E-04 -0.13570E-03 2229 0.166E-02 0.248E-02
RMM: 7 -0.107584308837E+04 -0.11254E-03 -0.13584E-03 2471 0.160E-02 0.111E-02
RMM: 8 -0.107584318766E+04 -0.99288E-04 -0.10601E-03 1795 0.967E-03 0.581E-03
RMM: 9 -0.107584328476E+04 -0.97107E-04 -0.10190E-03 1813 0.103E-02 0.425E-03
RMM: 10 -0.107584338184E+04 -0.97076E-04 -0.10256E-03 1921 0.129E-02 0.410E-03
RMM: 11 -0.107584347488E+04 -0.93037E-04 -0.98973E-04 1808 0.125E-02
275 T= 632. E= -.10762318E+04 F= -.10758435E+04 E0= -.10758230E+04 EK= 0.12665E+02 SP= -.13E+02 SK= 0.41E-02
Information: wavefunction orthogonal band 676 0.8668
Information: wavefunction orthogonal band 677 0.8487
Information: wavefunction orthogonal band 679 0.8899
Information: wavefunction orthogonal band 680 0.8575
Information: wavefunction orthogonal band 681 0.8881
Information: wavefunction orthogonal band 682 0.8137
Information: wavefunction orthogonal band 683 0.7992
Information: wavefunction orthogonal band 684 0.8973
Information: wavefunction orthogonal band 685 0.8112
Information: wavefunction orthogonal band 703 0.8551
Information: wavefunction orthogonal band 704 0.8580
Information: wavefunction orthogonal band 705 0.8650
Information: wavefunction orthogonal band 708 0.8958
Information: wavefunction orthogonal band 709 0.8922
Information: wavefunction orthogonal band 716 0.9000
Information: wavefunction orthogonal band 718 0.8983
Information: wavefunction orthogonal band 719 0.8975
Information: wavefunction orthogonal band 732 0.8969
Information: wavefunction orthogonal band 742 0.8762
Information: wavefunction orthogonal band 743 0.8649
Information: wavefunction orthogonal band 744 0.8687
Information: wavefunction orthogonal band 745 0.8741
Information: wavefunction orthogonal band 746 0.8773
Information: wavefunction orthogonal band 747 0.8995
Information: wavefunction orthogonal band 748 0.8870
Information: wavefunction orthogonal band 749 0.8915
Information: wavefunction orthogonal band 655 0.8771
Information: wavefunction orthogonal band 656 0.8951
Information: wavefunction orthogonal band 657 0.8906
Information: wavefunction orthogonal band 658 0.8981
Information: wavefunction orthogonal band 659 0.8830
Information: wavefunction orthogonal band 660 0.8878
Information: wavefunction orthogonal band 662 0.8827
Information: wavefunction orthogonal band 663 0.8854
Information: wavefunction orthogonal band 665 0.8962
Information: wavefunction orthogonal band 666 0.8860
Information: wavefunction orthogonal band 667 0.8896
Information: wavefunction orthogonal band 668 0.8869
Information: wavefunction orthogonal band 669 0.8968
Information: wavefunction orthogonal band 670 0.8825
Information: wavefunction orthogonal band 671 0.8914
Information: wavefunction orthogonal band 672 0.8835
Information: wavefunction orthogonal band 673 0.8829
Information: wavefunction orthogonal band 674 0.8828
Information: wavefunction orthogonal band 675 0.8837
Information: wavefunction orthogonal band 676 0.8795
Information: wavefunction orthogonal band 677 0.8847
Information: wavefunction orthogonal band 678 0.8845
Information: wavefunction orthogonal band 679 0.8887
Information: wavefunction orthogonal band 681 0.8838
Information: wavefunction orthogonal band 682 0.8853
Information: wavefunction orthogonal band 683 0.8852
Information: wavefunction orthogonal band 684 0.8873
Information: wavefunction orthogonal band 685 0.8883
Information: wavefunction orthogonal band 686 0.8893
Information: wavefunction orthogonal band 687 0.8866
Information: wavefunction orthogonal band 688 0.8844
Information: wavefunction orthogonal band 689 0.8903
Information: wavefunction orthogonal band 690 0.8874
Information: wavefunction orthogonal band 691 0.8929
Information: wavefunction orthogonal band 692 0.8881
Information: wavefunction orthogonal band 693 0.8931
Information: wavefunction orthogonal band 694 0.8920
Information: wavefunction orthogonal band 695 0.8939
Information: wavefunction orthogonal band 696 0.8938
Information: wavefunction orthogonal band 697 0.8959
Information: wavefunction orthogonal band 698 0.8926
Information: wavefunction orthogonal band 699 0.8928
Information: wavefunction orthogonal band 700 0.8977
Information: wavefunction orthogonal band 701 0.8974
Information: wavefunction orthogonal band 702 0.8969
Information: wavefunction orthogonal band 703 0.8973
Information: wavefunction orthogonal band 704 0.8985
Information: wavefunction orthogonal band 705 0.8904
Information: wavefunction orthogonal band 709 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107578374966E+04 0.59632E-01 -0.12392E+00 3746 0.121E+00 0.310E-01
RMM: 2 -0.107579138409E+04 -0.76344E-02 -0.94946E-02 4145 0.341E-01 0.242E-01
RMM: 3 -0.107579270260E+04 -0.13185E-02 -0.22777E-02 4270 0.129E-01 0.161E-01
RMM: 4 -0.107579292702E+04 -0.22443E-03 -0.59621E-03 3539 0.567E-02 0.589E-02
RMM: 5 -0.107579308814E+04 -0.16111E-03 -0.22779E-03 3157 0.290E-02 0.518E-02
RMM: 6 -0.107579310838E+04 -0.20244E-04 -0.12476E-03 2365 0.171E-02 0.320E-02
RMM: 7 -0.107579321279E+04 -0.10440E-03 -0.11838E-03 2367 0.156E-02 0.118E-02
RMM: 8 -0.107579329820E+04 -0.85410E-04 -0.94779E-04 1827 0.100E-02
276 T= 634. E= -.10762170E+04 F= -.10757933E+04 E0= -.10757730E+04 EK= 0.12694E+02 SP= -.13E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 669 0.8882
Information: wavefunction orthogonal band 670 0.8853
Information: wavefunction orthogonal band 671 0.8463
Information: wavefunction orthogonal band 674 0.8233
Information: wavefunction orthogonal band 676 0.8547
Information: wavefunction orthogonal band 680 0.8548
Information: wavefunction orthogonal band 682 0.8784
Information: wavefunction orthogonal band 685 0.8912
Information: wavefunction orthogonal band 719 0.8989
Information: wavefunction orthogonal band 733 0.8831
Information: wavefunction orthogonal band 734 0.8956
Information: wavefunction orthogonal band 655 0.8662
Information: wavefunction orthogonal band 656 0.8592
Information: wavefunction orthogonal band 657 0.8523
Information: wavefunction orthogonal band 658 0.8621
Information: wavefunction orthogonal band 659 0.8667
Information: wavefunction orthogonal band 661 0.8671
Information: wavefunction orthogonal band 662 0.8717
Information: wavefunction orthogonal band 663 0.8767
Information: wavefunction orthogonal band 665 0.8886
Information: wavefunction orthogonal band 666 0.8838
Information: wavefunction orthogonal band 667 0.8858
Information: wavefunction orthogonal band 669 0.8827
Information: wavefunction orthogonal band 670 0.8795
Information: wavefunction orthogonal band 671 0.8902
Information: wavefunction orthogonal band 672 0.8805
Information: wavefunction orthogonal band 673 0.8973
Information: wavefunction orthogonal band 675 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107624568097E+04 -0.45247E+00 -0.99840E-01 3723 0.111E+00 0.274E-01
RMM: 2 -0.107625181385E+04 -0.61329E-02 -0.74840E-02 4104 0.303E-01 0.217E-01
RMM: 3 -0.107625300883E+04 -0.11950E-02 -0.17827E-02 4162 0.116E-01 0.146E-01
RMM: 4 -0.107625335660E+04 -0.34777E-03 -0.54372E-03 3492 0.508E-02 0.626E-02
RMM: 5 -0.107625344962E+04 -0.93021E-04 -0.26501E-03 3053 0.270E-02 0.420E-02
RMM: 6 -0.107625357074E+04 -0.12112E-03 -0.17705E-03 2148 0.156E-02 0.259E-02
RMM: 7 -0.107625373041E+04 -0.15967E-03 -0.17018E-03 2268 0.156E-02 0.111E-02
RMM: 8 -0.107625387258E+04 -0.14217E-03 -0.15140E-03 1885 0.104E-02 0.613E-03
RMM: 9 -0.107625400946E+04 -0.13688E-03 -0.14012E-03 1766 0.103E-02 0.437E-03
RMM: 10 -0.107625415097E+04 -0.14151E-03 -0.14769E-03 2157 0.158E-02 0.348E-03
RMM: 11 -0.107625428082E+04 -0.12985E-03 -0.13482E-03 1784 0.123E-02 0.266E-03
RMM: 12 -0.107625441069E+04 -0.12987E-03 -0.13635E-03 1848 0.140E-02 0.228E-03
RMM: 13 -0.107625453327E+04 -0.12258E-03 -0.12842E-03 1596 0.134E-02 0.303E-03
RMM: 14 -0.107625465596E+04 -0.12269E-03 -0.13061E-03 1696 0.162E-02 0.343E-03
RMM: 15 -0.107625477604E+04 -0.12007E-03 -0.12911E-03 1654 0.168E-02 0.406E-03
RMM: 16 -0.107625489104E+04 -0.11500E-03 -0.12278E-03 1532 0.154E-02 0.490E-03
RMM: 17 -0.107625500179E+04 -0.11076E-03 -0.11988E-03 1602 0.173E-02 0.556E-03
RMM: 18 -0.107625511372E+04 -0.11193E-03 -0.11998E-03 1773 0.179E-02 0.597E-03
RMM: 19 -0.107625522151E+04 -0.10779E-03 -0.11623E-03 1658 0.170E-02 0.628E-03
RMM: 20 -0.107625532787E+04 -0.10636E-03 -0.11403E-03 1581 0.164E-02 0.664E-03
RMM: 21 -0.107625543279E+04 -0.10491E-03 -0.11237E-03 1536 0.155E-02 0.718E-03
RMM: 22 -0.107625553211E+04 -0.99325E-04 -0.10642E-03 1462 0.148E-02 0.769E-03
RMM: 23 -0.107625563048E+04 -0.98367E-04 -0.10675E-03 1569 0.157E-02 0.818E-03
RMM: 24 -0.107625572604E+04 -0.95560E-04 -0.10258E-03 1496 0.146E-02 0.867E-03
RMM: 25 -0.107625581799E+04 -0.91946E-04 -0.99344E-04 1491 0.150E-02
277 T= 660. E= -.10762501E+04 F= -.10762558E+04 E0= -.10762347E+04 EK= 0.13220E+02 SP= -.13E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 666 0.8784
Information: wavefunction orthogonal band 667 0.7797
Information: wavefunction orthogonal band 668 0.7447
Information: wavefunction orthogonal band 669 0.8370
Information: wavefunction orthogonal band 670 0.8869
Information: wavefunction orthogonal band 676 0.8827
Information: wavefunction orthogonal band 678 0.8688
Information: wavefunction orthogonal band 679 0.8590
Information: wavefunction orthogonal band 680 0.8898
Information: wavefunction orthogonal band 681 0.8586
Information: wavefunction orthogonal band 682 0.8745
Information: wavefunction orthogonal band 683 0.8721
Information: wavefunction orthogonal band 684 0.8741
Information: wavefunction orthogonal band 686 0.8799
Information: wavefunction orthogonal band 687 0.8834
Information: wavefunction orthogonal band 688 0.8976
Information: wavefunction orthogonal band 654 0.8980
Information: wavefunction orthogonal band 656 0.8845
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107680434548E+04 -0.54862E+00 -0.10131E+00 3756 0.115E+00 0.264E-01
RMM: 2 -0.107681112970E+04 -0.67842E-02 -0.77882E-02 4092 0.305E-01 0.206E-01
RMM: 3 -0.107681252041E+04 -0.13907E-02 -0.18973E-02 4075 0.118E-01 0.149E-01
RMM: 4 -0.107681284796E+04 -0.32755E-03 -0.54697E-03 3551 0.515E-02 0.653E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 5 -0.107681297367E+04 -0.12571E-03 -0.27407E-03 3073 0.276E-02 0.367E-02
RMM: 6 -0.107681308845E+04 -0.11478E-03 -0.16924E-03 2218 0.158E-02 0.225E-02
RMM: 7 -0.107681324137E+04 -0.15292E-03 -0.16652E-03 2203 0.143E-02 0.126E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 92
RMM: 8 -0.107681337866E+04 -0.13728E-03 -0.14508E-03 1931 0.108E-02 0.552E-03
RMM: 9 -0.107681351437E+04 -0.13572E-03 -0.14103E-03 1837 0.106E-02 0.357E-03
RMM: 10 -0.107681364387E+04 -0.12950E-03 -0.13597E-03 2024 0.145E-02 0.242E-03
RMM: 11 -0.107681377619E+04 -0.13233E-03 -0.13931E-03 1895 0.145E-02 0.245E-03
RMM: 12 -0.107681389771E+04 -0.12152E-03 -0.12623E-03 1636 0.112E-02 0.209E-03
RMM: 13 -0.107681401755E+04 -0.11984E-03 -0.12595E-03 1599 0.128E-02 0.291E-03
RMM: 14 -0.107681413353E+04 -0.11598E-03 -0.12360E-03 1660 0.151E-02 0.294E-03
RMM: 15 -0.107681424630E+04 -0.11277E-03 -0.12041E-03 1554 0.153E-02 0.322E-03
RMM: 16 -0.107681435513E+04 -0.10883E-03 -0.11773E-03 1623 0.169E-02 0.320E-03
RMM: 17 -0.107681446359E+04 -0.10847E-03 -0.11790E-03 1710 0.177E-02 0.293E-03
RMM: 18 -0.107681456656E+04 -0.10297E-03 -0.11146E-03 1606 0.168E-02 0.308E-03
RMM: 19 -0.107681466936E+04 -0.10280E-03 -0.11106E-03 1570 0.171E-02 0.351E-03
RMM: 20 -0.107681476905E+04 -0.99683E-04 -0.10761E-03 1590 0.169E-02 0.397E-03
RMM: 21 -0.107681486668E+04 -0.97628E-04 -0.10574E-03 1529 0.162E-02 0.445E-03
RMM: 22 -0.107681496062E+04 -0.93944E-04 -0.10142E-03 1521 0.158E-02 0.499E-03
RMM: 23 -0.107681505491E+04 -0.94292E-04 -0.10282E-03 1591 0.161E-02 0.541E-03
RMM: 24 -0.107681514339E+04 -0.88478E-04 -0.95575E-04 1489 0.145E-02
278 T= 692. E= -.10762897E+04 F= -.10768151E+04 E0= -.10767919E+04 EK= 0.13862E+02 SP= -.13E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 662 0.7203
Information: wavefunction orthogonal band 663 0.6487
Information: wavefunction orthogonal band 664 0.6353
Information: wavefunction orthogonal band 665 0.8109
Information: wavefunction orthogonal band 666 0.6638
Information: wavefunction orthogonal band 667 0.8872
Information: wavefunction orthogonal band 680 0.8887
Information: wavefunction orthogonal band 681 0.8256
Information: wavefunction orthogonal band 682 0.8413
Information: wavefunction orthogonal band 683 0.8200
Information: wavefunction orthogonal band 684 0.8405
Information: wavefunction orthogonal band 689 0.8781
Information: wavefunction orthogonal band 690 0.8890
Information: wavefunction orthogonal band 691 0.8833
Information: wavefunction orthogonal band 692 0.8822
Information: wavefunction orthogonal band 693 0.8853
Information: wavefunction orthogonal band 694 0.8850
Information: wavefunction orthogonal band 695 0.8855
Information: wavefunction orthogonal band 696 0.8869
Information: wavefunction orthogonal band 697 0.8903
Information: wavefunction orthogonal band 698 0.8937
Information: wavefunction orthogonal band 699 0.8900
Information: wavefunction orthogonal band 700 0.8964
Information: wavefunction orthogonal band 701 0.8956
Information: wavefunction orthogonal band 707 0.8921
Information: wavefunction orthogonal band 711 0.8956
Information: wavefunction orthogonal band 712 0.8969
Information: wavefunction orthogonal band 713 0.8987
Information: wavefunction orthogonal band 715 0.8856
Information: wavefunction orthogonal band 749 0.8716
Information: wavefunction orthogonal band 750 0.8916
Information: wavefunction orthogonal band 751 0.8697
Information: wavefunction orthogonal band 752 0.8859
Information: wavefunction orthogonal band 655 0.8415
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107695075937E+04 -0.13570E+00 -0.12460E+00 3716 0.121E+00 0.327E-01
RMM: 2 -0.107695781747E+04 -0.70581E-02 -0.93077E-02 4097 0.330E-01 0.257E-01
RMM: 3 -0.107695903181E+04 -0.12143E-02 -0.22018E-02 4168 0.125E-01 0.179E-01
RMM: 4 -0.107695938597E+04 -0.35416E-03 -0.62010E-03 3575 0.542E-02 0.100E-01
RMM: 5 -0.107695926821E+04 0.11776E-03 -0.28979E-03 3184 0.306E-02 0.512E-02
RMM: 6 -0.107695935007E+04 -0.81858E-04 -0.15287E-03 2335 0.162E-02 0.287E-02
RMM: 7 -0.107695948013E+04 -0.13007E-03 -0.14776E-03 2295 0.138E-02 0.126E-02
RMM: 8 -0.107695959041E+04 -0.11027E-03 -0.12087E-03 1916 0.104E-02 0.617E-03
RMM: 9 -0.107695970381E+04 -0.11340E-03 -0.11828E-03 1894 0.118E-02 0.403E-03
RMM: 10 -0.107695981791E+04 -0.11410E-03 -0.12234E-03 2111 0.158E-02 0.226E-03
RMM: 11 -0.107695992657E+04 -0.10866E-03 -0.11280E-03 1757 0.110E-02 0.201E-03
RMM: 12 -0.107696002992E+04 -0.10335E-03 -0.10976E-03 1743 0.124E-02 0.186E-03
RMM: 13 -0.107696012958E+04 -0.99661E-04 -0.10517E-03 1564 0.123E-02 0.200E-03
RMM: 14 -0.107696022834E+04 -0.98762E-04 -0.10605E-03 1691 0.147E-02 0.248E-03
RMM: 15 -0.107696032246E+04 -0.94115E-04 -0.10122E-03 1548 0.139E-02 0.235E-03
RMM: 16 -0.107696041269E+04 -0.90230E-04 -0.98334E-04 1606 0.154E-02
279 T= 706. E= -.10762911E+04 F= -.10769604E+04 E0= -.10769368E+04 EK= 0.14138E+02 SP= -.13E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 661 0.8471
Information: wavefunction orthogonal band 703 0.8921
Information: wavefunction orthogonal band 712 0.8995
Information: wavefunction orthogonal band 713 0.8993
Information: wavefunction orthogonal band 716 0.8957
Information: wavefunction orthogonal band 719 0.8976
Information: wavefunction orthogonal band 654 0.8906
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107667812493E+04 0.28220E+00 -0.14175E+00 3679 0.131E+00 0.320E-01
RMM: 2 -0.107668613564E+04 -0.80107E-02 -0.10200E-01 4110 0.369E-01 0.244E-01
RMM: 3 -0.107668748678E+04 -0.13511E-02 -0.22067E-02 4211 0.136E-01 0.160E-01
RMM: 4 -0.107668760891E+04 -0.12214E-03 -0.55542E-03 3571 0.589E-02 0.508E-02
RMM: 5 -0.107668780535E+04 -0.19644E-03 -0.22997E-03 3253 0.288E-02 0.419E-02
RMM: 6 -0.107668785694E+04 -0.51592E-04 -0.12812E-03 2125 0.159E-02 0.264E-02
RMM: 7 -0.107668797257E+04 -0.11563E-03 -0.13747E-03 2427 0.158E-02 0.108E-02
RMM: 8 -0.107668807290E+04 -0.10033E-03 -0.10807E-03 1844 0.995E-03 0.690E-03
RMM: 9 -0.107668817345E+04 -0.10055E-03 -0.10508E-03 1788 0.101E-02 0.635E-03
RMM: 10 -0.107668827640E+04 -0.10295E-03 -0.10944E-03 2111 0.150E-02 0.549E-03
RMM: 11 -0.107668837311E+04 -0.96718E-04 -0.10239E-03 1796 0.119E-02 0.285E-03
RMM: 12 -0.107668846942E+04 -0.96304E-04 -0.10336E-03 1948 0.145E-02 0.197E-03
RMM: 13 -0.107668856427E+04 -0.94857E-04 -0.10106E-03 1632 0.140E-02 0.224E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 14 -0.107668865646E+04 -0.92189E-04 -0.10139E-03 1736 0.172E-02 0.288E-03
RMM: 15 -0.107668874987E+04 -0.93409E-04 -0.10359E-03 1668 0.171E-02 0.297E-03
RMM: 16 -0.107668883645E+04 -0.86573E-04 -0.93567E-04 1533 0.152E-02
280 T= 700. E= -.10762599E+04 F= -.10766888E+04 E0= -.10766672E+04 EK= 0.14029E+02 SP= -.14E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 668 0.8805
Information: wavefunction orthogonal band 699 0.8929
Information: wavefunction orthogonal band 703 0.8875
Information: wavefunction orthogonal band 704 0.8989
Information: wavefunction orthogonal band 740 0.8920
Information: wavefunction orthogonal band 744 0.8945
Information: wavefunction orthogonal band 749 0.8911
Information: wavefunction orthogonal band 655 0.8871
Information: wavefunction orthogonal band 656 0.8905
Information: wavefunction orthogonal band 657 0.8930
Information: wavefunction orthogonal band 658 0.8904
Information: wavefunction orthogonal band 661 0.8944
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107640930650E+04 0.27944E+00 -0.14648E+00 3607 0.134E+00 0.343E-01
RMM: 2 -0.107641763755E+04 -0.83310E-02 -0.10587E-01 4145 0.380E-01 0.268E-01
RMM: 3 -0.107641887457E+04 -0.12370E-02 -0.22640E-02 4259 0.141E-01 0.175E-01
RMM: 4 -0.107641912190E+04 -0.24734E-03 -0.56705E-03 3726 0.628E-02 0.754E-02
RMM: 5 -0.107641914470E+04 -0.22799E-04 -0.24015E-03 3243 0.305E-02 0.516E-02
RMM: 6 -0.107641917789E+04 -0.33191E-04 -0.11565E-03 2292 0.173E-02 0.283E-02
RMM: 7 -0.107641928439E+04 -0.10650E-03 -0.11816E-03 2276 0.151E-02 0.934E-03
RMM: 8 -0.107641937558E+04 -0.91190E-04 -0.95272E-04 1856 0.994E-03
281 T= 694. E= -.10762395E+04 F= -.10764194E+04 E0= -.10763999E+04 EK= 0.13911E+02 SP= -.14E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 658 0.8590
Information: wavefunction orthogonal band 659 0.8260
Information: wavefunction orthogonal band 660 0.8059
Information: wavefunction orthogonal band 662 0.8908
Information: wavefunction orthogonal band 663 0.8980
Information: wavefunction orthogonal band 654 0.8525
Information: wavefunction orthogonal band 655 0.8662
Information: wavefunction orthogonal band 656 0.8722
Information: wavefunction orthogonal band 657 0.8645
Information: wavefunction orthogonal band 658 0.8896
Information: wavefunction orthogonal band 660 0.8778
Information: wavefunction orthogonal band 661 0.8749
Information: wavefunction orthogonal band 662 0.8843
Information: wavefunction orthogonal band 663 0.8880
Information: wavefunction orthogonal band 664 0.8904
Information: wavefunction orthogonal band 665 0.8949
Information: wavefunction orthogonal band 666 0.8841
Information: wavefunction orthogonal band 670 0.8988
Information: wavefunction orthogonal band 681 0.8994
Information: wavefunction orthogonal band 685 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107642816308E+04 -0.88787E-02 -0.13183E+00 3586 0.127E+00 0.325E-01
RMM: 2 -0.107643526313E+04 -0.71001E-02 -0.93026E-02 4112 0.350E-01 0.255E-01
RMM: 3 -0.107643625999E+04 -0.99686E-03 -0.19787E-02 4224 0.132E-01 0.154E-01
RMM: 4 -0.107643651861E+04 -0.25862E-03 -0.57667E-03 3651 0.585E-02 0.573E-02
RMM: 5 -0.107643672459E+04 -0.20599E-03 -0.26307E-03 3112 0.277E-02 0.435E-02
RMM: 6 -0.107643684503E+04 -0.12043E-03 -0.17189E-03 2165 0.165E-02 0.253E-02
RMM: 7 -0.107643701403E+04 -0.16900E-03 -0.17412E-03 2186 0.150E-02 0.978E-03
RMM: 8 -0.107643715910E+04 -0.14507E-03 -0.14911E-03 1870 0.996E-03 0.708E-03
RMM: 9 -0.107643730403E+04 -0.14494E-03 -0.14696E-03 1860 0.116E-02 0.592E-03
RMM: 10 -0.107643744921E+04 -0.14518E-03 -0.15144E-03 2285 0.174E-02 0.334E-03
RMM: 11 -0.107643758590E+04 -0.13669E-03 -0.14184E-03 1802 0.116E-02 0.228E-03
RMM: 12 -0.107643771878E+04 -0.13288E-03 -0.14068E-03 1902 0.140E-02 0.298E-03
RMM: 13 -0.107643784799E+04 -0.12921E-03 -0.13946E-03 1767 0.148E-02 0.315E-03
RMM: 14 -0.107643797473E+04 -0.12674E-03 -0.13601E-03 1756 0.168E-02 0.371E-03
RMM: 15 -0.107643810146E+04 -0.12673E-03 -0.13568E-03 1641 0.164E-02 0.412E-03
RMM: 16 -0.107643822104E+04 -0.11959E-03 -0.12652E-03 1599 0.156E-02 0.416E-03
RMM: 17 -0.107643834137E+04 -0.12033E-03 -0.12913E-03 1683 0.176E-02 0.425E-03
RMM: 18 -0.107643846048E+04 -0.11911E-03 -0.12842E-03 1729 0.176E-02 0.446E-03
RMM: 19 -0.107643857632E+04 -0.11584E-03 -0.12295E-03 1541 0.148E-02 0.453E-03
RMM: 20 -0.107643868938E+04 -0.11306E-03 -0.12140E-03 1541 0.155E-02 0.491E-03
RMM: 21 -0.107643880000E+04 -0.11062E-03 -0.12027E-03 1535 0.151E-02 0.535E-03
RMM: 22 -0.107643890689E+04 -0.10689E-03 -0.11393E-03 1498 0.143E-02 0.575E-03
RMM: 23 -0.107643901412E+04 -0.10723E-03 -0.11523E-03 1576 0.154E-02 0.620E-03
RMM: 24 -0.107643911878E+04 -0.10466E-03 -0.11204E-03 1540 0.146E-02 0.663E-03
RMM: 25 -0.107643921941E+04 -0.10063E-03 -0.10737E-03 1475 0.140E-02 0.710E-03
RMM: 26 -0.107643932004E+04 -0.10063E-03 -0.10818E-03 1542 0.157E-02 0.758E-03
RMM: 27 -0.107643941866E+04 -0.98622E-04 -0.10601E-03 1479 0.152E-02 0.802E-03
RMM: 28 -0.107643951501E+04 -0.96342E-04 -0.10418E-03 1496 0.157E-02 0.844E-03
RMM: 29 -0.107643961012E+04 -0.95117E-04 -0.10307E-03 1499 0.162E-02 0.888E-03
RMM: 30 -0.107643970494E+04 -0.94815E-04 -0.10355E-03 1536 0.165E-02 0.934E-03
RMM: 31 -0.107643979876E+04 -0.93825E-04 -0.10286E-03 1472 0.155E-02 0.975E-03
RMM: 32 -0.107643989223E+04 -0.93471E-04 -0.10482E-03 1480 0.158E-02 0.102E-02
RMM: 33 -0.107643997535E+04 -0.83120E-04 -0.99806E-04 1501 0.161E-02
282 T= 702. E= -.10762461E+04 F= -.10764400E+04 E0= -.10764209E+04 EK= 0.14061E+02 SP= -.14E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 658 0.8422
Information: wavefunction orthogonal band 659 0.8526
Information: wavefunction orthogonal band 660 0.8405
Information: wavefunction orthogonal band 661 0.8327
Information: wavefunction orthogonal band 670 0.8915
Information: wavefunction orthogonal band 671 0.8865
Information: wavefunction orthogonal band 672 0.8737
Information: wavefunction orthogonal band 674 0.8977
Information: wavefunction orthogonal band 676 0.8879
Information: wavefunction orthogonal band 677 0.8887
Information: wavefunction orthogonal band 678 0.8942
Information: wavefunction orthogonal band 751 0.8960
Information: wavefunction orthogonal band 654 0.8758
Information: wavefunction orthogonal band 655 0.8721
Information: wavefunction orthogonal band 656 0.8819
Information: wavefunction orthogonal band 657 0.8896
Information: wavefunction orthogonal band 658 0.8837
Information: wavefunction orthogonal band 659 0.8907
Information: wavefunction orthogonal band 660 0.8932
Information: wavefunction orthogonal band 661 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107666908157E+04 -0.22919E+00 -0.12495E+00 3601 0.124E+00 0.317E-01
RMM: 2 -0.107667540238E+04 -0.63208E-02 -0.84158E-02 4099 0.326E-01 0.247E-01
RMM: 3 -0.107667627563E+04 -0.87325E-03 -0.17535E-02 4119 0.122E-01 0.153E-01
RMM: 4 -0.107667636106E+04 -0.85424E-04 -0.42482E-03 3503 0.528E-02 0.475E-02
RMM: 5 -0.107667648289E+04 -0.12183E-03 -0.15353E-03 3051 0.254E-02 0.337E-02
RMM: 6 -0.107667652597E+04 -0.43081E-04 -0.76174E-04 2075 0.148E-02
283 T= 720. E= -.10762663E+04 F= -.10766765E+04 E0= -.10766573E+04 EK= 0.14416E+02 SP= -.14E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 664 0.8847
Information: wavefunction orthogonal band 665 0.8873
Information: wavefunction orthogonal band 666 0.8901
Information: wavefunction orthogonal band 668 0.8847
Information: wavefunction orthogonal band 669 0.8925
Information: wavefunction orthogonal band 670 0.8940
Information: wavefunction orthogonal band 671 0.8901
Information: wavefunction orthogonal band 678 0.8848
Information: wavefunction orthogonal band 680 0.8912
Information: wavefunction orthogonal band 684 0.8798
Information: wavefunction orthogonal band 685 0.8828
Information: wavefunction orthogonal band 686 0.8904
Information: wavefunction orthogonal band 687 0.8726
Information: wavefunction orthogonal band 688 0.8873
Information: wavefunction orthogonal band 689 0.8903
Information: wavefunction orthogonal band 690 0.8862
Information: wavefunction orthogonal band 691 0.8918
Information: wavefunction orthogonal band 692 0.8803
Information: wavefunction orthogonal band 693 0.8897
Information: wavefunction orthogonal band 694 0.8944
Information: wavefunction orthogonal band 695 0.8809
Information: wavefunction orthogonal band 696 0.8843
Information: wavefunction orthogonal band 697 0.8903
Information: wavefunction orthogonal band 698 0.8892
Information: wavefunction orthogonal band 699 0.8900
Information: wavefunction orthogonal band 700 0.8933
Information: wavefunction orthogonal band 701 0.8949
Information: wavefunction orthogonal band 702 0.9000
Information: wavefunction orthogonal band 706 0.8932
Information: wavefunction orthogonal band 708 0.8951
Information: wavefunction orthogonal band 758 0.8989
Information: wavefunction orthogonal band 759 0.8784
Information: wavefunction orthogonal band 654 0.8501
Information: wavefunction orthogonal band 655 0.8464
Information: wavefunction orthogonal band 656 0.8492
Information: wavefunction orthogonal band 657 0.8533
Information: wavefunction orthogonal band 658 0.8477
Information: wavefunction orthogonal band 659 0.8540
Information: wavefunction orthogonal band 660 0.8493
Information: wavefunction orthogonal band 661 0.8549
Information: wavefunction orthogonal band 662 0.8519
Information: wavefunction orthogonal band 663 0.8589
Information: wavefunction orthogonal band 664 0.8549
Information: wavefunction orthogonal band 665 0.8524
Information: wavefunction orthogonal band 666 0.8580
Information: wavefunction orthogonal band 667 0.8579
Information: wavefunction orthogonal band 668 0.8527
Information: wavefunction orthogonal band 669 0.8591
Information: wavefunction orthogonal band 670 0.8601
Information: wavefunction orthogonal band 671 0.8609
Information: wavefunction orthogonal band 672 0.8577
Information: wavefunction orthogonal band 673 0.8624
Information: wavefunction orthogonal band 674 0.8668
Information: wavefunction orthogonal band 675 0.8649
Information: wavefunction orthogonal band 676 0.8771
Information: wavefunction orthogonal band 677 0.8696
Information: wavefunction orthogonal band 678 0.8899
Information: wavefunction orthogonal band 681 0.8957
Information: wavefunction orthogonal band 690 0.8945
Information: wavefunction orthogonal band 697 0.8927
Information: wavefunction orthogonal band 701 0.8948
Information: wavefunction orthogonal band 702 0.8848
Information: wavefunction orthogonal band 703 0.8924
Information: wavefunction orthogonal band 704 0.8888
Information: wavefunction orthogonal band 705 0.8834
Information: wavefunction orthogonal band 706 0.8868
Information: wavefunction orthogonal band 707 0.8818
Information: wavefunction orthogonal band 708 0.8943
Information: wavefunction orthogonal band 709 0.8924
Information: wavefunction orthogonal band 710 0.8868
Information: wavefunction orthogonal band 711 0.8817
Information: wavefunction orthogonal band 712 0.8881
Information: wavefunction orthogonal band 713 0.8837
Information: wavefunction orthogonal band 714 0.8935
Information: wavefunction orthogonal band 716 0.8870
Information: wavefunction orthogonal band 717 0.8974
Information: wavefunction orthogonal band 718 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107685122151E+04 -0.17474E+00 -0.10975E+00 3662 0.115E+00 0.292E-01
RMM: 2 -0.107685685102E+04 -0.56295E-02 -0.73881E-02 4119 0.300E-01 0.224E-01
RMM: 3 -0.107685765822E+04 -0.80720E-03 -0.16703E-02 4209 0.113E-01 0.152E-01
RMM: 4 -0.107685772641E+04 -0.68193E-04 -0.59022E-03 3382 0.521E-02 0.482E-02
RMM: 5 -0.107685793807E+04 -0.21166E-03 -0.25643E-03 3126 0.269E-02 0.402E-02
RMM: 6 -0.107685807374E+04 -0.13567E-03 -0.17967E-03 2129 0.154E-02 0.286E-02
RMM: 7 -0.107685824211E+04 -0.16837E-03 -0.18820E-03 2627 0.172E-02 0.170E-02
RMM: 8 -0.107685837947E+04 -0.13736E-03 -0.15602E-03 1876 0.105E-02 0.759E-03
RMM: 9 -0.107685851689E+04 -0.13743E-03 -0.14245E-03 1788 0.904E-03 0.577E-03
RMM: 10 -0.107685865444E+04 -0.13755E-03 -0.13952E-03 1887 0.106E-02 0.532E-03
RMM: 11 -0.107685878051E+04 -0.12607E-03 -0.13229E-03 1846 0.120E-02 0.251E-03
RMM: 12 -0.107685890245E+04 -0.12194E-03 -0.12893E-03 1854 0.134E-02 0.172E-03
RMM: 13 -0.107685901931E+04 -0.11686E-03 -0.12420E-03 1702 0.142E-02 0.214E-03
RMM: 14 -0.107685913430E+04 -0.11499E-03 -0.12485E-03 1715 0.164E-02 0.289E-03
RMM: 15 -0.107685924054E+04 -0.10625E-03 -0.11941E-03 1639 0.164E-02 0.324E-03
RMM: 16 -0.107685934389E+04 -0.10335E-03 -0.11021E-03 1566 0.154E-02 0.385E-03
RMM: 17 -0.107685944543E+04 -0.10154E-03 -0.10993E-03 1607 0.171E-02 0.449E-03
RMM: 18 -0.107685954393E+04 -0.98497E-04 -0.10612E-03 1571 0.170E-02 0.492E-03
RMM: 19 -0.107685964176E+04 -0.97827E-04 -0.10603E-03 1622 0.172E-02 0.547E-03
RMM: 20 -0.107685973409E+04 -0.92330E-04 -0.99286E-04 1490 0.151E-02
284 T= 735. E= -.10762793E+04 F= -.10768597E+04 E0= -.10768406E+04 EK= 0.14720E+02 SP= -.14E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 773 0.8985
Information: wavefunction orthogonal band 652 0.8808
Information: wavefunction orthogonal band 654 0.8988
Information: wavefunction orthogonal band 655 0.8855
Information: wavefunction orthogonal band 656 0.8871
Information: wavefunction orthogonal band 657 0.8914
Information: wavefunction orthogonal band 658 0.8996
Information: wavefunction orthogonal band 659 0.8956
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107676834113E+04 0.91301E-01 -0.10830E+00 3583 0.118E+00 0.273E-01
RMM: 2 -0.107677404691E+04 -0.57058E-02 -0.71189E-02 4148 0.311E-01 0.201E-01
RMM: 3 -0.107677499552E+04 -0.94862E-03 -0.15714E-02 4146 0.115E-01 0.144E-01
RMM: 4 -0.107677514507E+04 -0.14955E-03 -0.51399E-03 3614 0.511E-02 0.767E-02
RMM: 5 -0.107677524956E+04 -0.10449E-03 -0.28150E-03 3156 0.279E-02 0.420E-02
RMM: 6 -0.107677537254E+04 -0.12298E-03 -0.17173E-03 2134 0.156E-02 0.281E-02
RMM: 7 -0.107677553161E+04 -0.15906E-03 -0.17618E-03 2130 0.137E-02 0.135E-02
RMM: 8 -0.107677567390E+04 -0.14229E-03 -0.15081E-03 1906 0.107E-02 0.664E-03
RMM: 9 -0.107677581859E+04 -0.14469E-03 -0.15011E-03 1773 0.109E-02 0.382E-03
RMM: 10 -0.107677596162E+04 -0.14303E-03 -0.15048E-03 2046 0.156E-02 0.327E-03
RMM: 11 -0.107677610075E+04 -0.13913E-03 -0.14420E-03 1756 0.118E-02 0.251E-03
RMM: 12 -0.107677623367E+04 -0.13293E-03 -0.14012E-03 1868 0.139E-02 0.188E-03
RMM: 13 -0.107677636424E+04 -0.13057E-03 -0.13706E-03 1597 0.135E-02 0.247E-03
RMM: 14 -0.107677648983E+04 -0.12558E-03 -0.13572E-03 1708 0.171E-02 0.276E-03
RMM: 15 -0.107677661442E+04 -0.12459E-03 -0.13337E-03 1578 0.162E-02 0.361E-03
RMM: 16 -0.107677673341E+04 -0.11899E-03 -0.12644E-03 1550 0.160E-02 0.422E-03
RMM: 17 -0.107677684899E+04 -0.11559E-03 -0.12373E-03 1504 0.169E-02 0.484E-03
RMM: 18 -0.107677696404E+04 -0.11505E-03 -0.12300E-03 1635 0.182E-02 0.529E-03
RMM: 19 -0.107677707673E+04 -0.11269E-03 -0.11986E-03 1517 0.162E-02 0.577E-03
RMM: 20 -0.107677718548E+04 -0.10875E-03 -0.11540E-03 1503 0.156E-02 0.619E-03
RMM: 21 -0.107677729093E+04 -0.10545E-03 -0.11206E-03 1440 0.148E-02 0.668E-03
RMM: 22 -0.107677739313E+04 -0.10220E-03 -0.10971E-03 1479 0.155E-02 0.716E-03
RMM: 23 -0.107677749443E+04 -0.10130E-03 -0.10882E-03 1499 0.153E-02 0.764E-03
RMM: 24 -0.107677759140E+04 -0.96967E-04 -0.10434E-03 1421 0.143E-02 0.811E-03
RMM: 25 -0.107677768402E+04 -0.92622E-04 -0.10219E-03 1473 0.153E-02 0.857E-03
RMM: 26 -0.107677777599E+04 -0.91972E-04 -0.99597E-04 1491 0.157E-02
285 T= 736. E= -.10762825E+04 F= -.10767778E+04 E0= -.10767588E+04 EK= 0.14753E+02 SP= -.14E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 658 0.8873
Information: wavefunction orthogonal band 659 0.8824
Information: wavefunction orthogonal band 660 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107639769639E+04 0.37999E+00 -0.10473E+00 3513 0.115E+00 0.244E-01
RMM: 2 -0.107640401323E+04 -0.63168E-02 -0.74868E-02 4122 0.323E-01 0.176E-01
RMM: 3 -0.107640525384E+04 -0.12406E-02 -0.15095E-02 4159 0.116E-01 0.129E-01
RMM: 4 -0.107640555857E+04 -0.30473E-03 -0.45517E-03 3712 0.504E-02 0.769E-02
RMM: 5 -0.107640556993E+04 -0.11367E-04 -0.22457E-03 3071 0.268E-02 0.312E-02
RMM: 6 -0.107640567869E+04 -0.10876E-03 -0.14165E-03 2073 0.155E-02 0.182E-02
RMM: 7 -0.107640579720E+04 -0.11851E-03 -0.13310E-03 2081 0.129E-02 0.703E-03
RMM: 8 -0.107640591217E+04 -0.11497E-03 -0.11761E-03 1796 0.891E-03 0.490E-03
RMM: 9 -0.107640601862E+04 -0.10645E-03 -0.10904E-03 1704 0.867E-03 0.308E-03
RMM: 10 -0.107640612419E+04 -0.10557E-03 -0.11033E-03 1884 0.120E-02 0.193E-03
RMM: 11 -0.107640622535E+04 -0.10116E-03 -0.10596E-03 1806 0.118E-02 0.135E-03
RMM: 12 -0.107640632395E+04 -0.98607E-04 -0.10428E-03 1834 0.126E-02 0.116E-03
RMM: 13 -0.107640641810E+04 -0.94147E-04 -0.99726E-04 1604 0.124E-02
286 T= 724. E= -.10762630E+04 F= -.10764064E+04 E0= -.10763874E+04 EK= 0.14502E+02 SP= -.14E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 663 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107604879790E+04 0.35753E+00 -0.12333E+00 3496 0.120E+00 0.299E-01
RMM: 2 -0.107605549773E+04 -0.66998E-02 -0.86998E-02 4125 0.336E-01 0.230E-01
RMM: 3 -0.107605661177E+04 -0.11140E-02 -0.18065E-02 4146 0.121E-01 0.162E-01
RMM: 4 -0.107605696998E+04 -0.35821E-03 -0.63573E-03 3735 0.553E-02 0.941E-02
RMM: 5 -0.107605699835E+04 -0.28371E-04 -0.32797E-03 3152 0.276E-02 0.422E-02
RMM: 6 -0.107605720692E+04 -0.20857E-03 -0.24010E-03 2249 0.162E-02 0.230E-02
RMM: 7 -0.107605741806E+04 -0.21114E-03 -0.22385E-03 1997 0.122E-02 0.110E-02
RMM: 8 -0.107605761605E+04 -0.19800E-03 -0.20347E-03 1913 0.105E-02 0.552E-03
RMM: 9 -0.107605781177E+04 -0.19571E-03 -0.19968E-03 1856 0.119E-02 0.296E-03
RMM: 10 -0.107605800123E+04 -0.18946E-03 -0.19792E-03 2167 0.165E-02 0.181E-03
RMM: 11 -0.107605818137E+04 -0.18014E-03 -0.18379E-03 1774 0.110E-02 0.173E-03
RMM: 12 -0.107605835316E+04 -0.17179E-03 -0.17903E-03 1913 0.142E-02 0.225E-03
RMM: 13 -0.107605851732E+04 -0.16416E-03 -0.16935E-03 1539 0.125E-02 0.311E-03
RMM: 14 -0.107605867473E+04 -0.15740E-03 -0.16611E-03 1693 0.164E-02 0.311E-03
RMM: 15 -0.107605882842E+04 -0.15370E-03 -0.16219E-03 1626 0.160E-02 0.298E-03
RMM: 16 -0.107605897342E+04 -0.14500E-03 -0.15364E-03 1644 0.162E-02 0.319E-03
RMM: 17 -0.107605911551E+04 -0.14209E-03 -0.15254E-03 1601 0.172E-02 0.365E-03
RMM: 18 -0.107605924891E+04 -0.13340E-03 -0.14650E-03 1656 0.177E-02 0.395E-03
RMM: 19 -0.107605937950E+04 -0.13059E-03 -0.13762E-03 1481 0.150E-02 0.458E-03
RMM: 20 -0.107605950468E+04 -0.12519E-03 -0.13247E-03 1537 0.155E-02 0.512E-03
RMM: 21 -0.107605962566E+04 -0.12098E-03 -0.12804E-03 1483 0.150E-02 0.573E-03
RMM: 22 -0.107605974139E+04 -0.11572E-03 -0.12322E-03 1509 0.153E-02 0.630E-03
RMM: 23 -0.107605985461E+04 -0.11322E-03 -0.12133E-03 1531 0.156E-02 0.691E-03
RMM: 24 -0.107605996261E+04 -0.10800E-03 -0.11571E-03 1491 0.150E-02 0.748E-03
RMM: 25 -0.107606006782E+04 -0.10522E-03 -0.11293E-03 1478 0.151E-02 0.804E-03
RMM: 26 -0.107606016721E+04 -0.99389E-04 -0.10834E-03 1491 0.155E-02 0.859E-03
RMM: 27 -0.107606026391E+04 -0.96693E-04 -0.10426E-03 1495 0.157E-02 0.916E-03
RMM: 28 -0.107606035890E+04 -0.94996E-04 -0.10288E-03 1526 0.162E-02 0.973E-03
RMM: 29 -0.107606045002E+04 -0.91122E-04 -0.98054E-04 1458 0.150E-02
287 T= 713. E= -.10762270E+04 F= -.10760605E+04 E0= -.10760405E+04 EK= 0.14281E+02 SP= -.14E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 663 0.8989
Information: wavefunction orthogonal band 664 0.8972
Information: wavefunction orthogonal band 666 0.8997
Information: wavefunction orthogonal band 670 0.8930
Information: wavefunction orthogonal band 672 0.8909
Information: wavefunction orthogonal band 674 0.8870
Information: wavefunction orthogonal band 675 0.8956
Information: wavefunction orthogonal band 679 0.8959
Information: wavefunction orthogonal band 682 0.8999
Information: wavefunction orthogonal band 692 0.8941
Information: wavefunction orthogonal band 746 0.8766
Information: wavefunction orthogonal band 749 0.8946
Information: wavefunction orthogonal band 761 0.8957
Information: wavefunction orthogonal band 763 0.8817
Information: wavefunction orthogonal band 772 0.8905
Information: wavefunction orthogonal band 773 0.7652
Information: wavefunction orthogonal band 774 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107623474540E+04 -0.17439E+00 -0.12838E+00 3478 0.121E+00 0.351E-01
RMM: 2 -0.107624062365E+04 -0.58783E-02 -0.88844E-02 4095 0.320E-01 0.275E-01
RMM: 3 -0.107624098718E+04 -0.36353E-03 -0.17921E-02 3974 0.116E-01 0.152E-01
RMM: 4 -0.107624135702E+04 -0.36984E-03 -0.58503E-03 3590 0.535E-02 0.729E-02
RMM: 5 -0.107624154750E+04 -0.19048E-03 -0.29918E-03 2981 0.258E-02 0.525E-02
RMM: 6 -0.107624171772E+04 -0.17022E-03 -0.21848E-03 2216 0.167E-02 0.186E-02
RMM: 7 -0.107624191465E+04 -0.19693E-03 -0.20552E-03 2058 0.138E-02 0.120E-02
RMM: 8 -0.107624209217E+04 -0.17752E-03 -0.18543E-03 1903 0.115E-02 0.893E-03
RMM: 9 -0.107624226997E+04 -0.17780E-03 -0.18369E-03 1988 0.138E-02 0.403E-03
RMM: 10 -0.107624244013E+04 -0.17016E-03 -0.17841E-03 2128 0.161E-02 0.216E-03
RMM: 11 -0.107624260306E+04 -0.16292E-03 -0.16736E-03 1858 0.121E-02 0.191E-03
RMM: 12 -0.107624275631E+04 -0.15325E-03 -0.16063E-03 2010 0.147E-02 0.235E-03
RMM: 13 -0.107624290412E+04 -0.14781E-03 -0.15424E-03 1713 0.141E-02 0.311E-03
RMM: 14 -0.107624304352E+04 -0.13940E-03 -0.14800E-03 1733 0.166E-02 0.305E-03
RMM: 15 -0.107624317872E+04 -0.13520E-03 -0.14435E-03 1649 0.166E-02 0.306E-03
RMM: 16 -0.107624330513E+04 -0.12641E-03 -0.13420E-03 1687 0.163E-02 0.293E-03
RMM: 17 -0.107624342818E+04 -0.12305E-03 -0.13159E-03 1671 0.170E-02 0.299E-03
RMM: 18 -0.107624354508E+04 -0.11690E-03 -0.12496E-03 1624 0.166E-02 0.312E-03
RMM: 19 -0.107624365768E+04 -0.11259E-03 -0.11977E-03 1533 0.154E-02 0.344E-03
RMM: 20 -0.107624376502E+04 -0.10734E-03 -0.11471E-03 1514 0.156E-02 0.386E-03
RMM: 21 -0.107624386934E+04 -0.10431E-03 -0.11208E-03 1561 0.150E-02 0.429E-03
RMM: 22 -0.107624396658E+04 -0.97244E-04 -0.10432E-03 1471 0.135E-02 0.470E-03
RMM: 23 -0.107624406003E+04 -0.93451E-04 -0.10112E-03 1485 0.144E-02 0.516E-03
RMM: 24 -0.107624414909E+04 -0.89063E-04 -0.97852E-04 1513 0.153E-02
288 T= 726. E= -.10762348E+04 F= -.10762441E+04 E0= -.10762230E+04 EK= 0.14541E+02 SP= -.15E+02 SK= 0.84E-02
Information: wavefunction orthogonal band 661 0.8797
Information: wavefunction orthogonal band 668 0.8962
Information: wavefunction orthogonal band 669 0.8952
Information: wavefunction orthogonal band 670 0.8802
Information: wavefunction orthogonal band 671 0.8920
Information: wavefunction orthogonal band 672 0.8844
Information: wavefunction orthogonal band 673 0.8924
Information: wavefunction orthogonal band 674 0.8879
Information: wavefunction orthogonal band 675 0.8844
Information: wavefunction orthogonal band 676 0.8808
Information: wavefunction orthogonal band 677 0.8899
Information: wavefunction orthogonal band 679 0.8694
Information: wavefunction orthogonal band 680 0.8722
Information: wavefunction orthogonal band 681 0.8894
Information: wavefunction orthogonal band 682 0.8907
Information: wavefunction orthogonal band 683 0.8722
Information: wavefunction orthogonal band 684 0.8750
Information: wavefunction orthogonal band 685 0.8862
Information: wavefunction orthogonal band 686 0.8795
Information: wavefunction orthogonal band 687 0.8787
Information: wavefunction orthogonal band 688 0.8911
Information: wavefunction orthogonal band 689 0.8791
Information: wavefunction orthogonal band 690 0.8843
Information: wavefunction orthogonal band 691 0.8805
Information: wavefunction orthogonal band 692 0.8767
Information: wavefunction orthogonal band 693 0.8790
Information: wavefunction orthogonal band 694 0.8761
Information: wavefunction orthogonal band 695 0.8782
Information: wavefunction orthogonal band 696 0.8749
Information: wavefunction orthogonal band 697 0.8793
Information: wavefunction orthogonal band 698 0.8802
Information: wavefunction orthogonal band 699 0.8899
Information: wavefunction orthogonal band 700 0.8852
Information: wavefunction orthogonal band 701 0.8829
Information: wavefunction orthogonal band 702 0.8832
Information: wavefunction orthogonal band 703 0.8898
Information: wavefunction orthogonal band 704 0.8859
Information: wavefunction orthogonal band 705 0.8885
Information: wavefunction orthogonal band 706 0.8998
Information: wavefunction orthogonal band 707 0.8894
Information: wavefunction orthogonal band 708 0.8908
Information: wavefunction orthogonal band 709 0.8919
Information: wavefunction orthogonal band 710 0.8925
Information: wavefunction orthogonal band 711 0.8948
Information: wavefunction orthogonal band 712 0.8962
Information: wavefunction orthogonal band 713 0.8929
Information: wavefunction orthogonal band 714 0.8973
Information: wavefunction orthogonal band 715 0.8933
Information: wavefunction orthogonal band 716 0.8889
Information: wavefunction orthogonal band 717 0.8984
Information: wavefunction orthogonal band 718 0.8831
Information: wavefunction orthogonal band 719 0.8932
Information: wavefunction orthogonal band 721 0.8978
Information: wavefunction orthogonal band 723 0.8986
Information: wavefunction orthogonal band 729 0.8977
Information: wavefunction orthogonal band 747 0.8934
Information: wavefunction orthogonal band 753 0.8995
Information: wavefunction orthogonal band 754 0.8918
Information: wavefunction orthogonal band 770 0.8949
Information: wavefunction orthogonal band 771 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107685420035E+04 -0.61014E+00 -0.86579E-01 3447 0.101E+00 0.263E-01
RMM: 2 -0.107685892041E+04 -0.47201E-02 -0.66700E-02 4110 0.269E-01 0.213E-01
RMM: 3 -0.107685977392E+04 -0.85350E-03 -0.14001E-02 3979 0.946E-02 0.164E-01
RMM: 4 -0.107686010178E+04 -0.32786E-03 -0.57477E-03 3281 0.462E-02 0.752E-02
RMM: 5 -0.107686033652E+04 -0.23474E-03 -0.40009E-03 3198 0.284E-02 0.403E-02
RMM: 6 -0.107686054958E+04 -0.21305E-03 -0.27037E-03 2171 0.151E-02 0.265E-02
RMM: 7 -0.107686080941E+04 -0.25984E-03 -0.27533E-03 2254 0.135E-02 0.145E-02
RMM: 8 -0.107686103690E+04 -0.22749E-03 -0.23644E-03 1890 0.104E-02 0.759E-03
RMM: 9 -0.107686126365E+04 -0.22675E-03 -0.23264E-03 1785 0.109E-02 0.464E-03
RMM: 10 -0.107686148131E+04 -0.21767E-03 -0.22565E-03 2146 0.163E-02 0.352E-03
RMM: 11 -0.107686169409E+04 -0.21277E-03 -0.21792E-03 1873 0.128E-02 0.304E-03
RMM: 12 -0.107686189446E+04 -0.20037E-03 -0.20738E-03 1942 0.136E-02 0.185E-03
RMM: 13 -0.107686208913E+04 -0.19468E-03 -0.19929E-03 1563 0.118E-02 0.234E-03
RMM: 14 -0.107686227193E+04 -0.18279E-03 -0.18879E-03 1550 0.141E-02 0.421E-03
RMM: 15 -0.107686245418E+04 -0.18225E-03 -0.19102E-03 1616 0.163E-02 0.409E-03
RMM: 16 -0.107686262504E+04 -0.17086E-03 -0.17912E-03 1532 0.148E-02 0.459E-03
RMM: 17 -0.107686278884E+04 -0.16380E-03 -0.17104E-03 1462 0.152E-02 0.516E-03
RMM: 18 -0.107686294752E+04 -0.15869E-03 -0.16752E-03 1643 0.178E-02 0.586E-03
RMM: 19 -0.107686310029E+04 -0.15277E-03 -0.15956E-03 1466 0.150E-02 0.646E-03
RMM: 20 -0.107686324495E+04 -0.14466E-03 -0.15220E-03 1521 0.151E-02 0.687E-03
RMM: 21 -0.107686338385E+04 -0.13890E-03 -0.14530E-03 1426 0.140E-02 0.747E-03
RMM: 22 -0.107686351599E+04 -0.13214E-03 -0.13910E-03 1480 0.149E-02 0.807E-03
RMM: 23 -0.107686364425E+04 -0.12827E-03 -0.13531E-03 1476 0.152E-02 0.874E-03
RMM: 24 -0.107686376536E+04 -0.12111E-03 -0.12817E-03 1445 0.142E-02 0.935E-03
RMM: 25 -0.107686388222E+04 -0.11686E-03 -0.12420E-03 1442 0.148E-02 0.984E-03
RMM: 26 -0.107686399467E+04 -0.11245E-03 -0.12030E-03 1502 0.154E-02 0.105E-02
RMM: 27 -0.107686410275E+04 -0.10808E-03 -0.11607E-03 1450 0.150E-02 0.109E-02
RMM: 28 -0.107686420603E+04 -0.10328E-03 -0.10987E-03 1420 0.146E-02 0.115E-02
RMM: 29 -0.107686430444E+04 -0.98412E-04 -0.10555E-03 1469 0.155E-02 0.120E-02
RMM: 30 -0.107686440017E+04 -0.95729E-04 -0.10292E-03 1414 0.152E-02 0.125E-02
RMM: 31 -0.107686449233E+04 -0.92160E-04 -0.10038E-03 1474 0.161E-02 0.130E-02
RMM: 32 -0.107686458081E+04 -0.88477E-04 -0.95569E-04 1435 0.153E-02
289 T= 757. E= -.10762938E+04 F= -.10768646E+04 E0= -.10768412E+04 EK= 0.15177E+02 SP= -.15E+02 SK= 0.47E-02
Information: wavefunction orthogonal band 658 0.8994
Information: wavefunction orthogonal band 659 0.8972
Information: wavefunction orthogonal band 660 0.8937
Information: wavefunction orthogonal band 654 0.8923
Information: wavefunction orthogonal band 655 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107715125427E+04 -0.28676E+00 -0.10635E+00 3417 0.108E+00 0.305E-01
RMM: 2 -0.107715717107E+04 -0.59168E-02 -0.78918E-02 4106 0.289E-01 0.246E-01
RMM: 3 -0.107715802417E+04 -0.85311E-03 -0.16254E-02 3909 0.993E-02 0.173E-01
RMM: 4 -0.107715840866E+04 -0.38449E-03 -0.71714E-03 3218 0.513E-02 0.642E-02
RMM: 5 -0.107715867994E+04 -0.27128E-03 -0.44778E-03 3282 0.292E-02 0.457E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 6 -0.107715892619E+04 -0.24626E-03 -0.31011E-03 2188 0.155E-02 0.287E-02
RMM: 7 -0.107715922905E+04 -0.30286E-03 -0.31674E-03 2439 0.150E-02 0.145E-02
RMM: 8 -0.107715948072E+04 -0.25167E-03 -0.26443E-03 1868 0.983E-03 0.876E-03
RMM: 9 -0.107715973472E+04 -0.25400E-03 -0.26082E-03 1792 0.106E-02 0.532E-03
RMM: 10 -0.107715997485E+04 -0.24013E-03 -0.24725E-03 2161 0.160E-02 0.475E-03
RMM: 11 -0.107716020912E+04 -0.23427E-03 -0.23892E-03 1841 0.118E-02 0.290E-03
RMM: 12 -0.107716042724E+04 -0.21813E-03 -0.22526E-03 1989 0.137E-02 0.197E-03
RMM: 13 -0.107716064095E+04 -0.21371E-03 -0.21852E-03 1634 0.120E-02 0.246E-03
RMM: 14 -0.107716083705E+04 -0.19610E-03 -0.20219E-03 1534 0.139E-02 0.422E-03
RMM: 15 -0.107716103458E+04 -0.19753E-03 -0.20711E-03 1651 0.171E-02 0.355E-03
RMM: 16 -0.107716121820E+04 -0.18362E-03 -0.19150E-03 1604 0.153E-02 0.329E-03
RMM: 17 -0.107716139588E+04 -0.17768E-03 -0.18451E-03 1589 0.150E-02 0.274E-03
RMM: 18 -0.107716156766E+04 -0.17178E-03 -0.18031E-03 1699 0.176E-02 0.276E-03
RMM: 19 -0.107716173608E+04 -0.16842E-03 -0.17496E-03 1529 0.151E-02 0.309E-03
RMM: 20 -0.107716189433E+04 -0.15825E-03 -0.16503E-03 1513 0.146E-02 0.378E-03
RMM: 21 -0.107716204926E+04 -0.15493E-03 -0.16103E-03 1447 0.139E-02 0.444E-03
RMM: 22 -0.107716219500E+04 -0.14574E-03 -0.15208E-03 1453 0.146E-02 0.513E-03
RMM: 23 -0.107716234120E+04 -0.14619E-03 -0.15496E-03 1587 0.167E-02 0.577E-03
RMM: 24 -0.107716247937E+04 -0.13817E-03 -0.14560E-03 1499 0.148E-02 0.639E-03
RMM: 25 -0.107716261413E+04 -0.13476E-03 -0.14188E-03 1473 0.148E-02 0.708E-03
RMM: 26 -0.107716274461E+04 -0.13049E-03 -0.13774E-03 1513 0.157E-02 0.772E-03
RMM: 27 -0.107716287204E+04 -0.12743E-03 -0.13462E-03 1464 0.150E-02 0.835E-03
RMM: 28 -0.107716299326E+04 -0.12122E-03 -0.12832E-03 1444 0.152E-02 0.904E-03
RMM: 29 -0.107716311365E+04 -0.12039E-03 -0.12845E-03 1513 0.165E-02 0.963E-03
RMM: 30 -0.107716323033E+04 -0.11668E-03 -0.12416E-03 1503 0.159E-02 0.103E-02
RMM: 31 -0.107716334360E+04 -0.11327E-03 -0.11999E-03 1444 0.150E-02 0.109E-02
RMM: 32 -0.107716345364E+04 -0.11004E-03 -0.11689E-03 1441 0.155E-02 0.115E-02
RMM: 33 -0.107716356222E+04 -0.10858E-03 -0.11564E-03 1462 0.156E-02 0.121E-02
RMM: 34 -0.107716366675E+04 -0.10453E-03 -0.11137E-03 1409 0.153E-02 0.127E-02
RMM: 35 -0.107716377060E+04 -0.10385E-03 -0.11141E-03 1478 0.159E-02 0.132E-02
RMM: 36 -0.107716387125E+04 -0.10065E-03 -0.10843E-03 1451 0.156E-02 0.138E-02
RMM: 37 -0.107716397018E+04 -0.98938E-04 -0.10577E-03 1428 0.152E-02 0.143E-02
RMM: 38 -0.107716406628E+04 -0.96092E-04 -0.10298E-03 1414 0.152E-02 0.149E-02
RMM: 39 -0.107716416092E+04 -0.94641E-04 -0.10131E-03 1411 0.152E-02 0.154E-02
RMM: 40 -0.107716425342E+04 -0.92501E-04 -0.99251E-04 1423 0.152E-02
290 T= 773. E= -.10763206E+04 F= -.10771643E+04 E0= -.10771375E+04 EK= 0.15497E+02 SP= -.15E+02 SK= 0.10E-02
Information: wavefunction orthogonal band 663 0.8777
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107679450547E+04 0.36966E+00 -0.14479E+00 3373 0.125E+00 0.362E-01
RMM: 2 -0.107680143972E+04 -0.69342E-02 -0.10520E-01 4220 0.350E-01 0.288E-01
RMM: 3 -0.107680258797E+04 -0.11483E-02 -0.21856E-02 4193 0.120E-01 0.226E-01
RMM: 4 -0.107680275245E+04 -0.16448E-03 -0.84205E-03 3642 0.581E-02 0.135E-01
RMM: 5 -0.107680281572E+04 -0.63274E-04 -0.51605E-03 3134 0.355E-02 0.496E-02
RMM: 6 -0.107680308151E+04 -0.26579E-03 -0.32421E-03 2702 0.189E-02 0.338E-02
RMM: 7 -0.107680335577E+04 -0.27426E-03 -0.30433E-03 2112 0.129E-02 0.180E-02
RMM: 8 -0.107680362691E+04 -0.27113E-03 -0.27697E-03 2021 0.108E-02 0.830E-03
RMM: 9 -0.107680389376E+04 -0.26686E-03 -0.27047E-03 1806 0.902E-03 0.510E-03
RMM: 10 -0.107680414695E+04 -0.25319E-03 -0.25572E-03 1890 0.114E-02 0.343E-03
RMM: 11 -0.107680439862E+04 -0.25167E-03 -0.25603E-03 1933 0.123E-02 0.225E-03
RMM: 12 -0.107680463606E+04 -0.23744E-03 -0.24286E-03 1819 0.122E-02 0.215E-03
RMM: 13 -0.107680487012E+04 -0.23406E-03 -0.23934E-03 1595 0.121E-02 0.323E-03
RMM: 14 -0.107680509314E+04 -0.22302E-03 -0.22811E-03 1492 0.130E-02 0.461E-03
RMM: 15 -0.107680531268E+04 -0.21954E-03 -0.22579E-03 1468 0.141E-02 0.581E-03
RMM: 16 -0.107680552375E+04 -0.21107E-03 -0.21809E-03 1495 0.155E-02 0.687E-03
RMM: 17 -0.107680573151E+04 -0.20777E-03 -0.21444E-03 1479 0.153E-02 0.803E-03
RMM: 18 -0.107680593016E+04 -0.19865E-03 -0.20550E-03 1478 0.156E-02 0.905E-03
RMM: 19 -0.107680612608E+04 -0.19592E-03 -0.20264E-03 1478 0.159E-02 0.102E-02
RMM: 20 -0.107680631539E+04 -0.18931E-03 -0.19686E-03 1484 0.161E-02 0.112E-02
RMM: 21 -0.107680650279E+04 -0.18740E-03 -0.19636E-03 1491 0.159E-02 0.123E-02
RMM: 22 -0.107680667648E+04 -0.17369E-03 -0.18760E-03 1489 0.160E-02 0.132E-02
RMM: 23 -0.107680685062E+04 -0.17414E-03 -0.18154E-03 1485 0.156E-02 0.142E-02
RMM: 24 -0.107680701760E+04 -0.16699E-03 -0.17486E-03 1481 0.157E-02 0.151E-02
RMM: 25 -0.107680718152E+04 -0.16392E-03 -0.17105E-03 1440 0.156E-02 0.160E-02
RMM: 26 -0.107680733991E+04 -0.15839E-03 -0.16555E-03 1466 0.156E-02 0.169E-02
RMM: 27 -0.107680749395E+04 -0.15404E-03 -0.16123E-03 1459 0.157E-02 0.177E-02
RMM: 28 -0.107680764369E+04 -0.14974E-03 -0.15758E-03 1490 0.164E-02 0.186E-02
RMM: 29 -0.107680779002E+04 -0.14633E-03 -0.15381E-03 1467 0.160E-02 0.194E-02
RMM: 30 -0.107680793163E+04 -0.14161E-03 -0.14900E-03 1440 0.159E-02 0.201E-02
RMM: 31 -0.107680806957E+04 -0.13794E-03 -0.14527E-03 1434 0.159E-02 0.209E-02
RMM: 32 -0.107680820498E+04 -0.13541E-03 -0.14351E-03 1501 0.163E-02 0.216E-02
RMM: 33 -0.107680833472E+04 -0.12975E-03 -0.13722E-03 1418 0.151E-02 0.224E-02
RMM: 34 -0.107680846145E+04 -0.12672E-03 -0.13389E-03 1449 0.157E-02 0.231E-02
RMM: 35 -0.107680858445E+04 -0.12301E-03 -0.13033E-03 1417 0.160E-02 0.238E-02
RMM: 36 -0.107680870497E+04 -0.12052E-03 -0.12864E-03 1451 0.166E-02 0.245E-02
RMM: 37 -0.107680882283E+04 -0.11786E-03 -0.12550E-03 1444 0.159E-02 0.251E-02
RMM: 38 -0.107680893745E+04 -0.11461E-03 -0.12200E-03 1443 0.154E-02 0.258E-02
RMM: 39 -0.107680904797E+04 -0.11053E-03 -0.11714E-03 1358 0.146E-02 0.264E-02
RMM: 40 -0.107680915671E+04 -0.10873E-03 -0.11579E-03 1396 0.151E-02 0.270E-02
RMM: 41 -0.107680926256E+04 -0.10585E-03 -0.11270E-03 1383 0.149E-02 0.276E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 42 -0.107680936469E+04 -0.10212E-03 -0.10887E-03 1359 0.146E-02 0.282E-02
RMM: 43 -0.107680946554E+04 -0.10085E-03 -0.10803E-03 1414 0.150E-02 0.288E-02
RMM: 44 -0.107680956227E+04 -0.96729E-04 -0.10322E-03 1359 0.143E-02 0.293E-02
RMM: 45 -0.107680965837E+04 -0.96100E-04 -0.10335E-03 1408 0.153E-02 0.299E-02
RMM: 46 -0.107680975079E+04 -0.92423E-04 -0.98721E-04 1312 0.140E-02
291 T= 758. E= -.10762911E+04 F= -.10768098E+04 E0= -.10767805E+04 EK= 0.15182E+02 SP= -.15E+02 SK= 0.30E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107622131102E+04 0.58835E+00 -0.15005E+00 3364 0.129E+00 0.374E-01
RMM: 2 -0.107622841897E+04 -0.71079E-02 -0.10766E-01 4217 0.369E-01 0.283E-01
RMM: 3 -0.107622965521E+04 -0.12362E-02 -0.21977E-02 4235 0.129E-01 0.195E-01
RMM: 4 -0.107623031819E+04 -0.66298E-03 -0.84951E-03 3791 0.622E-02 0.118E-01
RMM: 5 -0.107623008652E+04 0.23167E-03 -0.39544E-03 3199 0.320E-02 0.468E-02
RMM: 6 -0.107623029036E+04 -0.20384E-03 -0.25943E-03 2600 0.178E-02 0.256E-02
RMM: 7 -0.107623053735E+04 -0.24699E-03 -0.25169E-03 2079 0.125E-02 0.910E-03
RMM: 8 -0.107623075071E+04 -0.21336E-03 -0.21468E-03 1937 0.917E-03 0.679E-03
RMM: 9 -0.107623097059E+04 -0.21988E-03 -0.22049E-03 1853 0.938E-03 0.450E-03
RMM: 10 -0.107623117410E+04 -0.20351E-03 -0.20576E-03 1982 0.128E-02 0.227E-03
RMM: 11 -0.107623138050E+04 -0.20640E-03 -0.21074E-03 1964 0.130E-02 0.177E-03
RMM: 12 -0.107623157137E+04 -0.19087E-03 -0.19614E-03 1855 0.130E-02 0.183E-03
RMM: 13 -0.107623176331E+04 -0.19195E-03 -0.19759E-03 1620 0.125E-02 0.258E-03
RMM: 14 -0.107623194225E+04 -0.17893E-03 -0.18489E-03 1469 0.133E-02 0.376E-03
RMM: 15 -0.107623212343E+04 -0.18119E-03 -0.18948E-03 1496 0.150E-02 0.452E-03
RMM: 16 -0.107623229313E+04 -0.16969E-03 -0.17775E-03 1487 0.151E-02 0.547E-03
RMM: 17 -0.107623246409E+04 -0.17097E-03 -0.17826E-03 1529 0.157E-02 0.636E-03
RMM: 18 -0.107623262771E+04 -0.16362E-03 -0.17035E-03 1500 0.155E-02 0.721E-03
RMM: 19 -0.107623278982E+04 -0.16211E-03 -0.16870E-03 1480 0.155E-02 0.790E-03
RMM: 20 -0.107623294683E+04 -0.15700E-03 -0.16413E-03 1513 0.157E-02 0.872E-03
RMM: 21 -0.107623310067E+04 -0.15385E-03 -0.15962E-03 1415 0.142E-02 0.962E-03
RMM: 22 -0.107623324849E+04 -0.14782E-03 -0.15451E-03 1531 0.151E-02 0.106E-02
RMM: 23 -0.107623339497E+04 -0.14648E-03 -0.15228E-03 1553 0.148E-02 0.115E-02
RMM: 24 -0.107623353611E+04 -0.14114E-03 -0.14840E-03 1577 0.155E-02 0.122E-02
RMM: 25 -0.107623367379E+04 -0.13768E-03 -0.14481E-03 1479 0.146E-02 0.129E-02
RMM: 26 -0.107623380650E+04 -0.13271E-03 -0.13937E-03 1465 0.148E-02 0.136E-02
RMM: 27 -0.107623393735E+04 -0.13086E-03 -0.13814E-03 1470 0.154E-02 0.143E-02
RMM: 28 -0.107623406496E+04 -0.12761E-03 -0.13490E-03 1462 0.156E-02 0.151E-02
RMM: 29 -0.107623418942E+04 -0.12446E-03 -0.13189E-03 1452 0.155E-02 0.157E-02
RMM: 30 -0.107623431087E+04 -0.12145E-03 -0.12914E-03 1491 0.158E-02 0.164E-02
RMM: 31 -0.107623442918E+04 -0.11831E-03 -0.12554E-03 1440 0.151E-02 0.171E-02
RMM: 32 -0.107623454452E+04 -0.11534E-03 -0.12259E-03 1453 0.153E-02 0.177E-02
RMM: 33 -0.107623465697E+04 -0.11245E-03 -0.11952E-03 1447 0.155E-02 0.183E-02
RMM: 34 -0.107623476712E+04 -0.11015E-03 -0.11776E-03 1491 0.157E-02 0.189E-02
RMM: 35 -0.107623487401E+04 -0.10689E-03 -0.11365E-03 1430 0.148E-02 0.195E-02
RMM: 36 -0.107623497823E+04 -0.10422E-03 -0.11135E-03 1430 0.154E-02 0.202E-02
RMM: 37 -0.107623508034E+04 -0.10211E-03 -0.10941E-03 1423 0.157E-02 0.207E-02
RMM: 38 -0.107623518090E+04 -0.10056E-03 -0.10842E-03 1468 0.160E-02 0.213E-02
RMM: 39 -0.107623527779E+04 -0.96889E-04 -0.10367E-03 1397 0.148E-02 0.219E-02
RMM: 40 -0.107623537319E+04 -0.95398E-04 -0.10297E-03 1454 0.157E-02 0.224E-02
RMM: 41 -0.107623546544E+04 -0.92254E-04 -0.99566E-04 1396 0.153E-02
292 T= 730. E= -.10762560E+04 F= -.10762355E+04 E0= -.10762039E+04 EK= 0.14624E+02 SP= -.15E+02 SK= 0.88E-03
Information: wavefunction orthogonal band 661 0.8947
Information: wavefunction orthogonal band 665 0.8971
Information: wavefunction orthogonal band 654 0.8863
Information: wavefunction orthogonal band 655 0.8943
Information: wavefunction orthogonal band 656 0.8957
Information: wavefunction orthogonal band 657 0.8998
Information: wavefunction orthogonal band 658 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107596733242E+04 0.26804E+00 -0.13463E+00 3407 0.118E+00 0.400E-01
RMM: 2 -0.107597244151E+04 -0.51091E-02 -0.87582E-02 4167 0.322E-01 0.293E-01
RMM: 3 -0.107597317829E+04 -0.73678E-03 -0.20385E-02 4142 0.118E-01 0.158E-01
RMM: 4 -0.107597399892E+04 -0.82063E-03 -0.87570E-03 3713 0.572E-02 0.109E-01
RMM: 5 -0.107597384678E+04 0.15214E-03 -0.42009E-03 3035 0.278E-02 0.588E-02
RMM: 6 -0.107597413638E+04 -0.28960E-03 -0.35327E-03 2801 0.201E-02 0.234E-02
RMM: 7 -0.107597443266E+04 -0.29628E-03 -0.30957E-03 2052 0.130E-02 0.113E-02
RMM: 8 -0.107597470860E+04 -0.27594E-03 -0.28277E-03 2069 0.116E-02 0.855E-03
RMM: 9 -0.107597498620E+04 -0.27760E-03 -0.27973E-03 1861 0.934E-03 0.631E-03
RMM: 10 -0.107597524431E+04 -0.25811E-03 -0.26206E-03 1932 0.113E-02 0.261E-03
RMM: 11 -0.107597550122E+04 -0.25691E-03 -0.26132E-03 1918 0.118E-02 0.190E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 87
RMM: 12 -0.107597574269E+04 -0.24147E-03 -0.24704E-03 1864 0.123E-02 0.197E-03
RMM: 13 -0.107597597900E+04 -0.23631E-03 -0.24226E-03 1580 0.123E-02 0.286E-03
RMM: 14 -0.107597620385E+04 -0.22485E-03 -0.23227E-03 1585 0.150E-02 0.364E-03
RMM: 15 -0.107597642672E+04 -0.22287E-03 -0.23031E-03 1588 0.159E-02 0.456E-03
RMM: 16 -0.107597663962E+04 -0.21290E-03 -0.22031E-03 1591 0.161E-02 0.538E-03
RMM: 17 -0.107597684695E+04 -0.20734E-03 -0.21438E-03 1479 0.155E-02 0.627E-03
RMM: 18 -0.107597704701E+04 -0.20006E-03 -0.20822E-03 1547 0.168E-02 0.698E-03
RMM: 19 -0.107597724250E+04 -0.19549E-03 -0.20373E-03 1467 0.160E-02 0.784E-03
RMM: 20 -0.107597742852E+04 -0.18602E-03 -0.19554E-03 1525 0.163E-02 0.843E-03
RMM: 21 -0.107597761050E+04 -0.18198E-03 -0.18941E-03 1514 0.154E-02 0.884E-03
RMM: 22 -0.107597778552E+04 -0.17501E-03 -0.18291E-03 1542 0.158E-02 0.920E-03
RMM: 23 -0.107597795603E+04 -0.17051E-03 -0.17799E-03 1518 0.150E-02 0.934E-03
RMM: 24 -0.107597811903E+04 -0.16300E-03 -0.17046E-03 1492 0.151E-02 0.954E-03
RMM: 25 -0.107597827958E+04 -0.16055E-03 -0.16826E-03 1523 0.157E-02 0.999E-03
RMM: 26 -0.107597843400E+04 -0.15442E-03 -0.16175E-03 1462 0.152E-02 0.106E-02
RMM: 27 -0.107597858350E+04 -0.14950E-03 -0.15675E-03 1464 0.151E-02 0.113E-02
RMM: 28 -0.107597872776E+04 -0.14427E-03 -0.15152E-03 1457 0.158E-02 0.118E-02
RMM: 29 -0.107597886814E+04 -0.14038E-03 -0.14854E-03 1490 0.164E-02 0.124E-02
RMM: 30 -0.107597900356E+04 -0.13542E-03 -0.14279E-03 1458 0.158E-02 0.130E-02
RMM: 31 -0.107597913417E+04 -0.13061E-03 -0.13794E-03 1454 0.157E-02 0.136E-02
RMM: 32 -0.107597926162E+04 -0.12744E-03 -0.13510E-03 1464 0.163E-02 0.142E-02
RMM: 33 -0.107597938540E+04 -0.12378E-03 -0.13147E-03 1486 0.158E-02 0.148E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 34 -0.107597950452E+04 -0.11912E-03 -0.12606E-03 1431 0.151E-02 0.153E-02
RMM: 35 -0.107597961965E+04 -0.11513E-03 -0.12215E-03 1428 0.155E-02 0.159E-02
RMM: 36 -0.107597973220E+04 -0.11255E-03 -0.12029E-03 1447 0.157E-02 0.164E-02
RMM: 37 -0.107597983930E+04 -0.10710E-03 -0.11397E-03 1399 0.150E-02 0.169E-02
RMM: 38 -0.107597994536E+04 -0.10606E-03 -0.11374E-03 1445 0.163E-02 0.174E-02
RMM: 39 -0.107598004651E+04 -0.10115E-03 -0.10861E-03 1407 0.153E-02 0.179E-02
RMM: 40 -0.107598014616E+04 -0.99649E-04 -0.10688E-03 1458 0.155E-02 0.184E-02
RMM: 41 -0.107598024125E+04 -0.95090E-04 -0.10198E-03 1395 0.148E-02 0.189E-02
RMM: 42 -0.107598033467E+04 -0.93415E-04 -0.10110E-03 1419 0.155E-02 0.193E-02
RMM: 43 -0.107598042546E+04 -0.90797E-04 -0.97576E-04 1411 0.148E-02
293 T= 716. E= -.10762479E+04 F= -.10759804E+04 E0= -.10759473E+04 EK= 0.14344E+02 SP= -.15E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 659 0.8768
Information: wavefunction orthogonal band 663 0.8988
Information: wavefunction orthogonal band 654 0.8821
Information: wavefunction orthogonal band 655 0.8819
Information: wavefunction orthogonal band 656 0.8890
Information: wavefunction orthogonal band 657 0.8941
Information: wavefunction orthogonal band 658 0.8922
Information: wavefunction orthogonal band 659 0.8948
Information: wavefunction orthogonal band 660 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107614769642E+04 -0.16736E+00 -0.12141E+00 3382 0.114E+00 0.379E-01
RMM: 2 -0.107615291839E+04 -0.52220E-02 -0.83146E-02 4155 0.306E-01 0.289E-01
RMM: 3 -0.107615397707E+04 -0.10587E-02 -0.19429E-02 4143 0.112E-01 0.207E-01
RMM: 4 -0.107615409175E+04 -0.11468E-03 -0.81264E-03 3585 0.554E-02 0.110E-01
RMM: 5 -0.107615415221E+04 -0.60462E-04 -0.38310E-03 3182 0.291E-02 0.520E-02
RMM: 6 -0.107615438398E+04 -0.23177E-03 -0.27671E-03 2523 0.166E-02 0.290E-02
RMM: 7 -0.107615462397E+04 -0.23999E-03 -0.26007E-03 2090 0.124E-02 0.120E-02
RMM: 8 -0.107615484598E+04 -0.22201E-03 -0.23013E-03 2012 0.108E-02 0.666E-03
RMM: 9 -0.107615507308E+04 -0.22710E-03 -0.23066E-03 1865 0.114E-02 0.415E-03
RMM: 10 -0.107615528948E+04 -0.21640E-03 -0.22465E-03 2185 0.161E-02 0.201E-03
RMM: 11 -0.107615550354E+04 -0.21406E-03 -0.21749E-03 1828 0.108E-02 0.199E-03
RMM: 12 -0.107615570351E+04 -0.19997E-03 -0.20615E-03 1847 0.124E-02 0.275E-03
RMM: 13 -0.107615590234E+04 -0.19883E-03 -0.20389E-03 1556 0.120E-02 0.401E-03
RMM: 14 -0.107615608913E+04 -0.18679E-03 -0.19324E-03 1523 0.139E-02 0.485E-03
RMM: 15 -0.107615627709E+04 -0.18796E-03 -0.19529E-03 1555 0.153E-02 0.614E-03
RMM: 16 -0.107615645471E+04 -0.17762E-03 -0.18501E-03 1546 0.156E-02 0.692E-03
RMM: 17 -0.107615663030E+04 -0.17559E-03 -0.18237E-03 1500 0.156E-02 0.785E-03
RMM: 18 -0.107615679822E+04 -0.16792E-03 -0.17540E-03 1514 0.168E-02 0.880E-03
RMM: 19 -0.107615696540E+04 -0.16718E-03 -0.17461E-03 1495 0.164E-02 0.961E-03
RMM: 20 -0.107615712411E+04 -0.15871E-03 -0.16571E-03 1468 0.156E-02 0.105E-02
RMM: 21 -0.107615728155E+04 -0.15743E-03 -0.16476E-03 1514 0.158E-02 0.114E-02
RMM: 22 -0.107615743060E+04 -0.14905E-03 -0.15574E-03 1432 0.152E-02 0.122E-02
RMM: 23 -0.107615757949E+04 -0.14889E-03 -0.15682E-03 1532 0.167E-02 0.131E-02
RMM: 24 -0.107615772166E+04 -0.14217E-03 -0.14911E-03 1473 0.153E-02 0.139E-02
RMM: 25 -0.107615786133E+04 -0.13967E-03 -0.14677E-03 1457 0.156E-02 0.147E-02
RMM: 26 -0.107615799593E+04 -0.13460E-03 -0.14192E-03 1453 0.160E-02 0.154E-02
RMM: 27 -0.107615813007E+04 -0.13414E-03 -0.14197E-03 1518 0.163E-02 0.162E-02
RMM: 28 -0.107615825713E+04 -0.12706E-03 -0.13391E-03 1427 0.151E-02 0.169E-02
RMM: 29 -0.107615838284E+04 -0.12572E-03 -0.13302E-03 1435 0.154E-02 0.176E-02
RMM: 30 -0.107615850336E+04 -0.12052E-03 -0.12764E-03 1429 0.158E-02 0.183E-02
RMM: 31 -0.107615862298E+04 -0.11962E-03 -0.12769E-03 1484 0.164E-02 0.190E-02
RMM: 32 -0.107615873769E+04 -0.11471E-03 -0.12155E-03 1411 0.151E-02 0.196E-02
RMM: 33 -0.107615885041E+04 -0.11272E-03 -0.12020E-03 1442 0.161E-02 0.202E-02
RMM: 34 -0.107615896082E+04 -0.11041E-03 -0.11789E-03 1424 0.159E-02 0.209E-02
RMM: 35 -0.107615906894E+04 -0.10812E-03 -0.11551E-03 1446 0.156E-02 0.215E-02
RMM: 36 -0.107615917223E+04 -0.10329E-03 -0.11003E-03 1404 0.147E-02 0.221E-02
RMM: 37 -0.107615927526E+04 -0.10304E-03 -0.10984E-03 1413 0.152E-02 0.227E-02
RMM: 38 -0.107615937372E+04 -0.98461E-04 -0.10551E-03 1386 0.147E-02 0.233E-02
RMM: 39 -0.107615947088E+04 -0.97155E-04 -0.10425E-03 1376 0.150E-02 0.238E-02
RMM: 40 -0.107615956427E+04 -0.93394E-04 -0.10015E-03 1369 0.147E-02 0.244E-02
RMM: 41 -0.107615965616E+04 -0.91890E-04 -0.98832E-04 1383 0.150E-02
294 T= 722. E= -.10762702E+04 F= -.10761597E+04 E0= -.10761272E+04 EK= 0.14463E+02 SP= -.15E+02 SK= 0.26E-02
Information: wavefunction orthogonal band 658 0.8990
Information: wavefunction orthogonal band 654 0.8835
Information: wavefunction orthogonal band 655 0.8822
Information: wavefunction orthogonal band 656 0.8852
Information: wavefunction orthogonal band 657 0.8870
Information: wavefunction orthogonal band 658 0.8990
Information: wavefunction orthogonal band 659 0.8949
Information: wavefunction orthogonal band 660 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107642055351E+04 -0.26099E+00 -0.10585E+00 3378 0.107E+00 0.314E-01
RMM: 2 -0.107642559010E+04 -0.50366E-02 -0.71919E-02 4159 0.288E-01 0.242E-01
RMM: 3 -0.107642649122E+04 -0.90112E-03 -0.15551E-02 4168 0.103E-01 0.179E-01
RMM: 4 -0.107642668781E+04 -0.19659E-03 -0.50138E-03 3554 0.477E-02 0.102E-01
RMM: 5 -0.107642660265E+04 0.85159E-04 -0.25296E-03 3095 0.295E-02 0.429E-02
RMM: 6 -0.107642667163E+04 -0.68977E-04 -0.13306E-03 2311 0.160E-02 0.269E-02
RMM: 7 -0.107642678157E+04 -0.10994E-03 -0.12359E-03 2202 0.128E-02 0.118E-02
RMM: 8 -0.107642687889E+04 -0.97315E-04 -0.10563E-03 1927 0.953E-03 0.601E-03
RMM: 9 -0.107642697314E+04 -0.94258E-04 -0.98417E-04 1776 0.981E-03
295 T= 732. E= -.10762861E+04 F= -.10764270E+04 E0= -.10763981E+04 EK= 0.14665E+02 SP= -.15E+02 SK= 0.42E-02
Information: wavefunction orthogonal band 659 0.8797
Information: wavefunction orthogonal band 660 0.8803
Information: wavefunction orthogonal band 662 0.8766
Information: wavefunction orthogonal band 663 0.8757
Information: wavefunction orthogonal band 664 0.8753
Information: wavefunction orthogonal band 665 0.8820
Information: wavefunction orthogonal band 666 0.8673
Information: wavefunction orthogonal band 667 0.8752
Information: wavefunction orthogonal band 668 0.8670
Information: wavefunction orthogonal band 669 0.8703
Information: wavefunction orthogonal band 670 0.8729
Information: wavefunction orthogonal band 671 0.8790
Information: wavefunction orthogonal band 672 0.8831
Information: wavefunction orthogonal band 673 0.8812
Information: wavefunction orthogonal band 674 0.8837
Information: wavefunction orthogonal band 675 0.8838
Information: wavefunction orthogonal band 676 0.8885
Information: wavefunction orthogonal band 677 0.8857
Information: wavefunction orthogonal band 678 0.8899
Information: wavefunction orthogonal band 679 0.8871
Information: wavefunction orthogonal band 680 0.8930
Information: wavefunction orthogonal band 681 0.8879
Information: wavefunction orthogonal band 682 0.8918
Information: wavefunction orthogonal band 683 0.8928
Information: wavefunction orthogonal band 684 0.8924
Information: wavefunction orthogonal band 685 0.8895
Information: wavefunction orthogonal band 686 0.8922
Information: wavefunction orthogonal band 687 0.8916
Information: wavefunction orthogonal band 688 0.8951
Information: wavefunction orthogonal band 689 0.8996
Information: wavefunction orthogonal band 690 0.8975
Information: wavefunction orthogonal band 691 0.8998
Information: wavefunction orthogonal band 654 0.8702
Information: wavefunction orthogonal band 655 0.8714
Information: wavefunction orthogonal band 656 0.8676
Information: wavefunction orthogonal band 657 0.8706
Information: wavefunction orthogonal band 658 0.8719
Information: wavefunction orthogonal band 659 0.8733
Information: wavefunction orthogonal band 660 0.8802
Information: wavefunction orthogonal band 661 0.8788
Information: wavefunction orthogonal band 662 0.8843
Information: wavefunction orthogonal band 663 0.8891
Information: wavefunction orthogonal band 664 0.8856
Information: wavefunction orthogonal band 665 0.8854
Information: wavefunction orthogonal band 666 0.8918
Information: wavefunction orthogonal band 667 0.8949
Information: wavefunction orthogonal band 668 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107646707752E+04 -0.40199E-01 -0.10814E+00 3344 0.106E+00 0.320E-01
RMM: 2 -0.107647200701E+04 -0.49295E-02 -0.67172E-02 4137 0.285E-01 0.234E-01
RMM: 3 -0.107647268713E+04 -0.68012E-03 -0.14443E-02 4176 0.102E-01 0.132E-01
RMM: 4 -0.107647300650E+04 -0.31937E-03 -0.49829E-03 3518 0.469E-02 0.615E-02
RMM: 5 -0.107647307804E+04 -0.71546E-04 -0.22880E-03 2939 0.239E-02 0.435E-02
RMM: 6 -0.107647318584E+04 -0.10780E-03 -0.16992E-03 2170 0.154E-02 0.240E-02
RMM: 7 -0.107647332959E+04 -0.14375E-03 -0.15633E-03 2266 0.157E-02 0.857E-03
RMM: 8 -0.107647346532E+04 -0.13573E-03 -0.14152E-03 1875 0.102E-02 0.578E-03
RMM: 9 -0.107647358898E+04 -0.12365E-03 -0.12827E-03 1832 0.117E-02 0.424E-03
RMM: 10 -0.107647372003E+04 -0.13105E-03 -0.13943E-03 2214 0.170E-02 0.261E-03
RMM: 11 -0.107647383668E+04 -0.11666E-03 -0.12178E-03 1847 0.124E-02 0.188E-03
RMM: 12 -0.107647395645E+04 -0.11977E-03 -0.12708E-03 2065 0.148E-02 0.197E-03
RMM: 13 -0.107647406516E+04 -0.10871E-03 -0.11386E-03 1586 0.123E-02 0.255E-03
RMM: 14 -0.107647417528E+04 -0.11012E-03 -0.11735E-03 1637 0.153E-02 0.266E-03
RMM: 15 -0.107647428000E+04 -0.10471E-03 -0.11296E-03 1614 0.155E-02 0.286E-03
RMM: 16 -0.107647438295E+04 -0.10295E-03 -0.10943E-03 1599 0.147E-02 0.299E-03
RMM: 17 -0.107647448002E+04 -0.97073E-04 -0.10508E-03 1626 0.161E-02 0.318E-03
RMM: 18 -0.107647457744E+04 -0.97421E-04 -0.10530E-03 1574 0.161E-02 0.337E-03
RMM: 19 -0.107647467012E+04 -0.92686E-04 -0.10048E-03 1542 0.158E-02 0.369E-03
RMM: 20 -0.107647476149E+04 -0.91363E-04 -0.98822E-04 1511 0.154E-02
296 T= 731. E= -.10762831E+04 F= -.10764748E+04 E0= -.10764498E+04 EK= 0.14652E+02 SP= -.14E+02 SK= 0.67E-02
Information: wavefunction orthogonal band 658 0.8986
Information: wavefunction orthogonal band 665 0.8993
Information: wavefunction orthogonal band 654 0.8794
Information: wavefunction orthogonal band 655 0.8781
Information: wavefunction orthogonal band 656 0.8757
Information: wavefunction orthogonal band 657 0.8795
Information: wavefunction orthogonal band 658 0.8826
Information: wavefunction orthogonal band 659 0.8834
Information: wavefunction orthogonal band 660 0.8818
Information: wavefunction orthogonal band 661 0.8840
Information: wavefunction orthogonal band 662 0.8768
Information: wavefunction orthogonal band 663 0.8890
Information: wavefunction orthogonal band 664 0.8957
Information: wavefunction orthogonal band 665 0.8951
Information: wavefunction orthogonal band 666 0.8965
Information: wavefunction orthogonal band 667 0.8942
Information: wavefunction orthogonal band 669 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107629959562E+04 0.17507E+00 -0.10117E+00 3340 0.104E+00 0.276E-01
RMM: 2 -0.107630443362E+04 -0.48380E-02 -0.63381E-02 4124 0.286E-01 0.204E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 3 -0.107630515530E+04 -0.72168E-03 -0.12569E-02 4040 0.101E-01 0.121E-01
RMM: 4 -0.107630542504E+04 -0.26975E-03 -0.38507E-03 3527 0.459E-02 0.621E-02
RMM: 5 -0.107630539850E+04 0.26548E-04 -0.16829E-03 2865 0.237E-02 0.355E-02
RMM: 6 -0.107630546750E+04 -0.69003E-04 -0.10731E-03 2104 0.149E-02 0.183E-02
RMM: 7 -0.107630556144E+04 -0.93937E-04 -0.10238E-03 2156 0.144E-02 0.800E-03
RMM: 8 -0.107630564756E+04 -0.86126E-04 -0.91254E-04 1854 0.965E-03
297 T= 720. E= -.10762697E+04 F= -.10763056E+04 E0= -.10762817E+04 EK= 0.14419E+02 SP= -.14E+02 SK= 0.91E-02
Information: wavefunction orthogonal band 656 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107613773916E+04 0.16782E+00 -0.10004E+00 3332 0.106E+00 0.265E-01
RMM: 2 -0.107614330737E+04 -0.55682E-02 -0.68327E-02 4083 0.298E-01 0.203E-01
RMM: 3 -0.107614417636E+04 -0.86899E-03 -0.13321E-02 4010 0.108E-01 0.129E-01
RMM: 4 -0.107614450321E+04 -0.32685E-03 -0.44347E-03 3565 0.497E-02 0.636E-02
RMM: 5 -0.107614446645E+04 0.36755E-04 -0.17899E-03 2956 0.253E-02 0.350E-02
RMM: 6 -0.107614455685E+04 -0.90396E-04 -0.12419E-03 2134 0.156E-02 0.199E-02
RMM: 7 -0.107614465189E+04 -0.95046E-04 -0.10598E-03 2134 0.146E-02 0.913E-03
RMM: 8 -0.107614474928E+04 -0.97390E-04 -0.10187E-03 1850 0.940E-03 0.448E-03
RMM: 9 -0.107614483411E+04 -0.84826E-04 -0.86355E-04 1769 0.104E-02
298 T= 708. E= -.10762497E+04 F= -.10761448E+04 E0= -.10761205E+04 EK= 0.14193E+02 SP= -.14E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 730 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107631811595E+04 -0.17337E+00 -0.11206E+00 3411 0.110E+00 0.326E-01
RMM: 2 -0.107632372910E+04 -0.56132E-02 -0.78581E-02 4094 0.312E-01 0.251E-01
RMM: 3 -0.107632403212E+04 -0.30302E-03 -0.14392E-02 3858 0.113E-01 0.137E-01
RMM: 4 -0.107632439210E+04 -0.35998E-03 -0.53149E-03 3587 0.540E-02 0.644E-02
RMM: 5 -0.107632444855E+04 -0.56452E-04 -0.19000E-03 2942 0.251E-02 0.508E-02
RMM: 6 -0.107632454820E+04 -0.99647E-04 -0.15898E-03 2445 0.176E-02 0.198E-02
RMM: 7 -0.107632465160E+04 -0.10340E-03 -0.11345E-03 2009 0.128E-02 0.894E-03
RMM: 8 -0.107632476930E+04 -0.11771E-03 -0.12086E-03 1909 0.100E-02 0.749E-03
RMM: 9 -0.107632486799E+04 -0.98691E-04 -0.10004E-03 1825 0.989E-03 0.545E-03
RMM: 10 -0.107632497610E+04 -0.10811E-03 -0.11262E-03 1944 0.122E-02 0.194E-03
RMM: 11 -0.107632506659E+04 -0.90490E-04 -0.94885E-04 1784 0.107E-02
299 T= 713. E= -.10762439E+04 F= -.10763251E+04 E0= -.10763004E+04 EK= 0.14291E+02 SP= -.14E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 722 0.8973
Information: wavefunction orthogonal band 728 0.8948
Information: wavefunction orthogonal band 730 0.8935
Information: wavefunction orthogonal band 731 0.8896
Information: wavefunction orthogonal band 732 0.8885
Information: wavefunction orthogonal band 733 0.8730
Information: wavefunction orthogonal band 734 0.8871
Information: wavefunction orthogonal band 735 0.8839
Information: wavefunction orthogonal band 736 0.8885
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107694191639E+04 -0.61694E+00 -0.10208E+00 3405 0.107E+00 0.317E-01
RMM: 2 -0.107694687352E+04 -0.49571E-02 -0.71059E-02 4100 0.297E-01 0.236E-01
RMM: 3 -0.107694736726E+04 -0.49374E-03 -0.14678E-02 3926 0.111E-01 0.128E-01
RMM: 4 -0.107694775607E+04 -0.38881E-03 -0.55118E-03 3609 0.508E-02 0.551E-02
RMM: 5 -0.107694795135E+04 -0.19528E-03 -0.24153E-03 2874 0.236E-02 0.436E-02
RMM: 6 -0.107694810035E+04 -0.14899E-03 -0.20361E-03 2301 0.162E-02 0.168E-02
RMM: 7 -0.107694825764E+04 -0.15730E-03 -0.16127E-03 2066 0.131E-02 0.834E-03
RMM: 8 -0.107694841918E+04 -0.16154E-03 -0.16234E-03 1871 0.975E-03 0.676E-03
RMM: 9 -0.107694855178E+04 -0.13260E-03 -0.13315E-03 1851 0.109E-02 0.401E-03
RMM: 10 -0.107694869264E+04 -0.14086E-03 -0.14335E-03 2029 0.136E-02 0.175E-03
RMM: 11 -0.107694880883E+04 -0.11619E-03 -0.12163E-03 1866 0.129E-02 0.172E-03
RMM: 12 -0.107694892927E+04 -0.12044E-03 -0.12694E-03 1876 0.131E-02 0.212E-03
RMM: 13 -0.107694902971E+04 -0.10044E-03 -0.10622E-03 1599 0.124E-02 0.284E-03
RMM: 14 -0.107694913536E+04 -0.10565E-03 -0.11257E-03 1514 0.146E-02 0.331E-03
RMM: 15 -0.107694922838E+04 -0.93021E-04 -0.10080E-03 1548 0.158E-02 0.388E-03
RMM: 16 -0.107694932517E+04 -0.96789E-04 -0.10388E-03 1544 0.153E-02 0.434E-03
RMM: 17 -0.107694940890E+04 -0.83734E-04 -0.90270E-04 1472 0.142E-02
300 T= 738. E= -.10762799E+04 F= -.10769494E+04 E0= -.10769231E+04 EK= 0.14785E+02 SP= -.14E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 689 0.8995
Information: wavefunction orthogonal band 726 0.8939
Information: wavefunction orthogonal band 728 0.8985
Information: wavefunction orthogonal band 729 0.8978
Information: wavefunction orthogonal band 730 0.8976
Information: wavefunction orthogonal band 731 0.8840
Information: wavefunction orthogonal band 732 0.8905
Information: wavefunction orthogonal band 733 0.8980
Information: wavefunction orthogonal band 734 0.8675
Information: wavefunction orthogonal band 737 0.8897
Information: wavefunction orthogonal band 652 0.8689
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107755239350E+04 -0.60307E+00 -0.10024E+00 3367 0.107E+00 0.282E-01
RMM: 2 -0.107755780352E+04 -0.54100E-02 -0.69174E-02 4101 0.296E-01 0.216E-01
RMM: 3 -0.107755867076E+04 -0.86724E-03 -0.14526E-02 3961 0.105E-01 0.139E-01
RMM: 4 -0.107755906811E+04 -0.39735E-03 -0.63249E-03 3466 0.494E-02 0.455E-02
RMM: 5 -0.107755932893E+04 -0.26082E-03 -0.34336E-03 3037 0.254E-02 0.352E-02
RMM: 6 -0.107755957791E+04 -0.24898E-03 -0.29602E-03 2078 0.151E-02 0.213E-02
RMM: 7 -0.107755981397E+04 -0.23605E-03 -0.24468E-03 2223 0.148E-02 0.943E-03
RMM: 8 -0.107756005077E+04 -0.23680E-03 -0.24402E-03 1845 0.941E-03 0.587E-03
RMM: 9 -0.107756024349E+04 -0.19272E-03 -0.19728E-03 1809 0.109E-02 0.503E-03
RMM: 10 -0.107756045122E+04 -0.20774E-03 -0.21463E-03 2150 0.158E-02 0.371E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 11 -0.107756062208E+04 -0.17085E-03 -0.17775E-03 1937 0.138E-02 0.215E-03
RMM: 12 -0.107756079987E+04 -0.17779E-03 -0.18427E-03 1936 0.128E-02 0.233E-03
RMM: 13 -0.107756094601E+04 -0.14614E-03 -0.15212E-03 1618 0.125E-02 0.391E-03
RMM: 14 -0.107756109804E+04 -0.15203E-03 -0.15903E-03 1598 0.146E-02 0.316E-03
RMM: 15 -0.107756122833E+04 -0.13029E-03 -0.13977E-03 1747 0.169E-02 0.252E-03
RMM: 16 -0.107756136263E+04 -0.13431E-03 -0.14171E-03 1582 0.145E-02 0.270E-03
RMM: 17 -0.107756147395E+04 -0.11131E-03 -0.11870E-03 1525 0.141E-02 0.337E-03
RMM: 18 -0.107756159087E+04 -0.11693E-03 -0.12478E-03 1563 0.154E-02 0.408E-03
RMM: 19 -0.107756169040E+04 -0.99522E-04 -0.10715E-03 1528 0.150E-02 0.466E-03
RMM: 20 -0.107756179353E+04 -0.10314E-03 -0.11089E-03 1537 0.151E-02 0.533E-03
RMM: 21 -0.107756188092E+04 -0.87384E-04 -0.94922E-04 1506 0.143E-02
301 T= 761. E= -.10763178E+04 F= -.10775619E+04 E0= -.10775348E+04 EK= 0.15244E+02 SP= -.14E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 677 0.8920
Information: wavefunction orthogonal band 683 0.8883
Information: wavefunction orthogonal band 685 0.8951
Information: wavefunction orthogonal band 687 0.8932
Information: wavefunction orthogonal band 688 0.8963
Information: wavefunction orthogonal band 689 0.8839
Information: wavefunction orthogonal band 690 0.8903
Information: wavefunction orthogonal band 691 0.8879
Information: wavefunction orthogonal band 692 0.8865
Information: wavefunction orthogonal band 693 0.8960
Information: wavefunction orthogonal band 698 0.8922
Information: wavefunction orthogonal band 700 0.8961
Information: wavefunction orthogonal band 702 0.9000
Information: wavefunction orthogonal band 703 0.8962
Information: wavefunction orthogonal band 704 0.8984
Information: wavefunction orthogonal band 705 0.8964
Information: wavefunction orthogonal band 733 0.8934
Information: wavefunction orthogonal band 723 0.8941
Information: wavefunction orthogonal band 727 0.8941
Information: wavefunction orthogonal band 732 0.8983
Information: wavefunction orthogonal band 734 0.8837
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107767716910E+04 -0.11538E+00 -0.13352E+00 3344 0.123E+00 0.336E-01
RMM: 2 -0.107768359205E+04 -0.64229E-02 -0.87775E-02 4140 0.342E-01 0.261E-01
RMM: 3 -0.107768411488E+04 -0.52283E-03 -0.15570E-02 4021 0.116E-01 0.159E-01
RMM: 4 -0.107768431697E+04 -0.20209E-03 -0.55533E-03 3489 0.554E-02 0.507E-02
RMM: 5 -0.107768445432E+04 -0.13735E-03 -0.22230E-03 3127 0.270E-02 0.442E-02
RMM: 6 -0.107768452783E+04 -0.73509E-04 -0.14193E-03 2341 0.163E-02 0.240E-02
RMM: 7 -0.107768464954E+04 -0.12172E-03 -0.12825E-03 2166 0.138E-02 0.109E-02
RMM: 8 -0.107768475079E+04 -0.10124E-03 -0.10950E-03 1861 0.933E-03 0.709E-03
RMM: 9 -0.107768484760E+04 -0.96817E-04 -0.10141E-03 1789 0.111E-02 0.621E-03
RMM: 10 -0.107768494736E+04 -0.99757E-04 -0.10818E-03 2200 0.166E-02 0.389E-03
RMM: 11 -0.107768503703E+04 -0.89673E-04 -0.95797E-04 1793 0.118E-02
302 T= 760. E= -.10763128E+04 F= -.10776850E+04 E0= -.10776566E+04 EK= 0.15223E+02 SP= -.14E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 659 0.8719
Information: wavefunction orthogonal band 662 0.8823
Information: wavefunction orthogonal band 667 0.8962
Information: wavefunction orthogonal band 668 0.8876
Information: wavefunction orthogonal band 670 0.8915
Information: wavefunction orthogonal band 671 0.8848
Information: wavefunction orthogonal band 673 0.8898
Information: wavefunction orthogonal band 675 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107741982856E+04 0.26512E+00 -0.15344E+00 3341 0.131E+00 0.345E-01
RMM: 2 -0.107742745533E+04 -0.76268E-02 -0.10387E-01 4141 0.376E-01 0.262E-01
RMM: 3 -0.107742839189E+04 -0.93656E-03 -0.19314E-02 4054 0.129E-01 0.169E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 4 -0.107742896770E+04 -0.57581E-03 -0.79189E-03 3729 0.619E-02 0.839E-02
RMM: 5 -0.107742890788E+04 0.59825E-04 -0.33591E-03 3216 0.299E-02 0.480E-02
RMM: 6 -0.107742908896E+04 -0.18108E-03 -0.25863E-03 2499 0.178E-02 0.267E-02
RMM: 7 -0.107742928259E+04 -0.19363E-03 -0.20285E-03 2170 0.139E-02 0.923E-03
RMM: 8 -0.107742948151E+04 -0.19892E-03 -0.20410E-03 1854 0.940E-03 0.641E-03
RMM: 9 -0.107742964335E+04 -0.16184E-03 -0.16386E-03 1802 0.105E-02 0.510E-03
RMM: 10 -0.107742982348E+04 -0.18013E-03 -0.18880E-03 2168 0.166E-02 0.354E-03
RMM: 11 -0.107742996937E+04 -0.14589E-03 -0.15214E-03 1884 0.122E-02 0.238E-03
RMM: 12 -0.107743012531E+04 -0.15594E-03 -0.16279E-03 1914 0.131E-02 0.301E-03
RMM: 13 -0.107743025448E+04 -0.12917E-03 -0.13567E-03 1631 0.131E-02 0.369E-03
RMM: 14 -0.107743039119E+04 -0.13671E-03 -0.14546E-03 1560 0.151E-02 0.429E-03
RMM: 15 -0.107743051228E+04 -0.12109E-03 -0.13296E-03 1622 0.176E-02 0.502E-03
RMM: 16 -0.107743062986E+04 -0.11758E-03 -0.13141E-03 1503 0.158E-02 0.559E-03
RMM: 17 -0.107743073413E+04 -0.10427E-03 -0.11350E-03 1573 0.171E-02 0.618E-03
RMM: 18 -0.107743084353E+04 -0.10940E-03 -0.11657E-03 1507 0.163E-02 0.681E-03
RMM: 19 -0.107743093899E+04 -0.95452E-04 -0.10380E-03 1573 0.173E-02 0.738E-03
RMM: 20 -0.107743103732E+04 -0.98335E-04 -0.10572E-03 1455 0.156E-02 0.792E-03
RMM: 21 -0.107743112229E+04 -0.84969E-04 -0.92772E-04 1513 0.154E-02
303 T= 740. E= -.10762823E+04 F= -.10774311E+04 E0= -.10774011E+04 EK= 0.14824E+02 SP= -.14E+02 SK= 0.44E-01
Information: wavefunction orthogonal band 658 0.8795
Information: wavefunction orthogonal band 659 0.8808
Information: wavefunction orthogonal band 660 0.8913
Information: wavefunction orthogonal band 661 0.8891
Information: wavefunction orthogonal band 662 0.8818
Information: wavefunction orthogonal band 664 0.8931
Information: wavefunction orthogonal band 665 0.8994
Information: wavefunction orthogonal band 654 0.8971
Information: wavefunction orthogonal band 655 0.8310
Information: wavefunction orthogonal band 656 0.8303
Information: wavefunction orthogonal band 657 0.8353
Information: wavefunction orthogonal band 658 0.8664
Information: wavefunction orthogonal band 659 0.8177
Information: wavefunction orthogonal band 660 0.8479
Information: wavefunction orthogonal band 661 0.8355
Information: wavefunction orthogonal band 662 0.8502
Information: wavefunction orthogonal band 663 0.8629
Information: wavefunction orthogonal band 664 0.8700
Information: wavefunction orthogonal band 665 0.8750
Information: wavefunction orthogonal band 666 0.8654
Information: wavefunction orthogonal band 667 0.8726
Information: wavefunction orthogonal band 668 0.8688
Information: wavefunction orthogonal band 669 0.8916
Information: wavefunction orthogonal band 670 0.8975
Information: wavefunction orthogonal band 671 0.8739
Information: wavefunction orthogonal band 676 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107725495885E+04 0.17608E+00 -0.14391E+00 3330 0.123E+00 0.389E-01
RMM: 2 -0.107726121581E+04 -0.62570E-02 -0.95135E-02 4138 0.351E-01 0.289E-01
RMM: 3 -0.107726170084E+04 -0.48503E-03 -0.19060E-02 4056 0.125E-01 0.150E-01
RMM: 4 -0.107726218747E+04 -0.48663E-03 -0.58231E-03 3738 0.577E-02 0.833E-02
RMM: 5 -0.107726215395E+04 0.33525E-04 -0.23041E-03 2916 0.266E-02 0.587E-02
RMM: 6 -0.107726226062E+04 -0.10667E-03 -0.17866E-03 2624 0.190E-02 0.180E-02
RMM: 7 -0.107726238039E+04 -0.11977E-03 -0.13419E-03 1984 0.127E-02 0.113E-02
RMM: 8 -0.107726250232E+04 -0.12192E-03 -0.13048E-03 1986 0.121E-02 0.825E-03
RMM: 9 -0.107726261907E+04 -0.11676E-03 -0.11996E-03 1932 0.121E-02 0.488E-03
RMM: 10 -0.107726273897E+04 -0.11990E-03 -0.12678E-03 2097 0.146E-02 0.202E-03
RMM: 11 -0.107726284766E+04 -0.10869E-03 -0.11292E-03 1894 0.116E-02 0.173E-03
RMM: 12 -0.107726295864E+04 -0.11098E-03 -0.11693E-03 2017 0.136E-02 0.191E-03
RMM: 13 -0.107726306068E+04 -0.10204E-03 -0.10722E-03 1646 0.127E-02 0.262E-03
RMM: 14 -0.107726316645E+04 -0.10577E-03 -0.11385E-03 1672 0.163E-02 0.253E-03
RMM: 15 -0.107726326798E+04 -0.10153E-03 -0.10984E-03 1585 0.157E-02 0.253E-03
RMM: 16 -0.107726336440E+04 -0.96415E-04 -0.10656E-03 1567 0.156E-02 0.258E-03
RMM: 17 -0.107726345942E+04 -0.95023E-04 -0.10250E-03 1547 0.165E-02 0.264E-03
RMM: 18 -0.107726355677E+04 -0.97350E-04 -0.10582E-03 1625 0.176E-02 0.286E-03
RMM: 19 -0.107726364971E+04 -0.92943E-04 -0.99929E-04 1491 0.154E-02
304 T= 722. E= -.10762723E+04 F= -.10772636E+04 E0= -.10772313E+04 EK= 0.14475E+02 SP= -.14E+02 SK= 0.51E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107733331998E+04 -0.69763E-01 -0.11164E+00 3379 0.110E+00 0.342E-01
RMM: 2 -0.107733863720E+04 -0.53172E-02 -0.78146E-02 4112 0.313E-01 0.260E-01
RMM: 3 -0.107733914729E+04 -0.51009E-03 -0.16736E-02 4069 0.111E-01 0.141E-01
RMM: 4 -0.107733948352E+04 -0.33623E-03 -0.55127E-03 3570 0.503E-02 0.608E-02
RMM: 5 -0.107733973118E+04 -0.24767E-03 -0.30242E-03 2822 0.240E-02 0.509E-02
RMM: 6 -0.107733987390E+04 -0.14272E-03 -0.22675E-03 2266 0.162E-02 0.201E-02
RMM: 7 -0.107734008532E+04 -0.21141E-03 -0.21997E-03 2141 0.146E-02 0.885E-03
RMM: 8 -0.107734027972E+04 -0.19440E-03 -0.19846E-03 1923 0.107E-02 0.634E-03
RMM: 9 -0.107734046851E+04 -0.18879E-03 -0.19308E-03 1850 0.116E-02 0.440E-03
RMM: 10 -0.107734065266E+04 -0.18415E-03 -0.19137E-03 2106 0.150E-02 0.207E-03
RMM: 11 -0.107734082812E+04 -0.17547E-03 -0.18116E-03 1846 0.122E-02 0.192E-03
RMM: 12 -0.107734099940E+04 -0.17128E-03 -0.17876E-03 2026 0.145E-02 0.277E-03
RMM: 13 -0.107734116483E+04 -0.16542E-03 -0.17043E-03 1590 0.125E-02 0.329E-03
RMM: 14 -0.107734132278E+04 -0.15796E-03 -0.16516E-03 1561 0.150E-02 0.413E-03
RMM: 15 -0.107734148144E+04 -0.15865E-03 -0.16741E-03 1644 0.172E-02 0.476E-03
RMM: 16 -0.107734163282E+04 -0.15138E-03 -0.15883E-03 1553 0.155E-02 0.554E-03
RMM: 17 -0.107734178102E+04 -0.14820E-03 -0.15607E-03 1547 0.161E-02 0.622E-03
RMM: 18 -0.107734192554E+04 -0.14452E-03 -0.15217E-03 1525 0.163E-02 0.694E-03
RMM: 19 -0.107734206702E+04 -0.14148E-03 -0.14932E-03 1536 0.162E-02 0.766E-03
RMM: 20 -0.107734220496E+04 -0.13795E-03 -0.14479E-03 1489 0.153E-02 0.837E-03
RMM: 21 -0.107734233974E+04 -0.13478E-03 -0.14171E-03 1501 0.155E-02 0.906E-03
RMM: 22 -0.107734247088E+04 -0.13114E-03 -0.13857E-03 1481 0.155E-02 0.978E-03
RMM: 23 -0.107734259984E+04 -0.12896E-03 -0.13628E-03 1491 0.157E-02 0.104E-02
RMM: 24 -0.107734272564E+04 -0.12580E-03 -0.13309E-03 1469 0.153E-02 0.111E-02
RMM: 25 -0.107734284854E+04 -0.12290E-03 -0.12990E-03 1452 0.152E-02 0.118E-02
RMM: 26 -0.107734296880E+04 -0.12025E-03 -0.12784E-03 1459 0.160E-02 0.124E-02
RMM: 27 -0.107734308740E+04 -0.11861E-03 -0.12637E-03 1498 0.163E-02 0.131E-02
RMM: 28 -0.107734320276E+04 -0.11536E-03 -0.12273E-03 1471 0.159E-02 0.137E-02
RMM: 29 -0.107734331705E+04 -0.11429E-03 -0.12201E-03 1517 0.164E-02 0.143E-02
RMM: 30 -0.107734342809E+04 -0.11104E-03 -0.11776E-03 1447 0.155E-02 0.150E-02
RMM: 31 -0.107734353793E+04 -0.10984E-03 -0.11758E-03 1500 0.161E-02 0.156E-02
RMM: 32 -0.107734364519E+04 -0.10726E-03 -0.11418E-03 1433 0.152E-02 0.162E-02
RMM: 33 -0.107734374978E+04 -0.10459E-03 -0.11222E-03 1439 0.159E-02 0.168E-02
RMM: 34 -0.107734385451E+04 -0.10473E-03 -0.11232E-03 1475 0.163E-02 0.174E-02
RMM: 35 -0.107734395575E+04 -0.10124E-03 -0.10847E-03 1426 0.150E-02 0.180E-02
RMM: 36 -0.107734405555E+04 -0.99796E-04 -0.10725E-03 1432 0.155E-02 0.185E-02
RMM: 37 -0.107734415316E+04 -0.97613E-04 -0.10508E-03 1408 0.156E-02 0.191E-02
RMM: 38 -0.107734425023E+04 -0.97069E-04 -0.10484E-03 1439 0.158E-02 0.196E-02
RMM: 39 -0.107734434508E+04 -0.94848E-04 -0.10220E-03 1421 0.155E-02 0.202E-02
RMM: 40 -0.107734443847E+04 -0.93389E-04 -0.10052E-03 1422 0.152E-02 0.207E-02
RMM: 41 -0.107734453035E+04 -0.91879E-04 -0.99025E-04 1433 0.149E-02
305 T= 716. E= -.10762930E+04 F= -.10773445E+04 E0= -.10773087E+04 EK= 0.14338E+02 SP= -.13E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 667 0.8870
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107742531278E+04 -0.80874E-01 -0.10943E+00 3371 0.111E+00 0.332E-01
RMM: 2 -0.107743042062E+04 -0.51078E-02 -0.75795E-02 4154 0.309E-01 0.249E-01
RMM: 3 -0.107743119983E+04 -0.77921E-03 -0.16029E-02 4126 0.109E-01 0.157E-01
RMM: 4 -0.107743168603E+04 -0.48620E-03 -0.60274E-03 3629 0.516E-02 0.979E-02
RMM: 5 -0.107743148229E+04 0.20373E-03 -0.27030E-03 3011 0.268E-02 0.419E-02
RMM: 6 -0.107743162681E+04 -0.14452E-03 -0.18765E-03 2404 0.166E-02 0.221E-02
RMM: 7 -0.107743177988E+04 -0.15307E-03 -0.16774E-03 2080 0.129E-02 0.987E-03
RMM: 8 -0.107743192031E+04 -0.14043E-03 -0.14740E-03 1947 0.103E-02 0.513E-03
RMM: 9 -0.107743205767E+04 -0.13736E-03 -0.14112E-03 1816 0.112E-02 0.308E-03
RMM: 10 -0.107743219344E+04 -0.13577E-03 -0.14478E-03 2237 0.168E-02 0.171E-03
RMM: 11 -0.107743232052E+04 -0.12709E-03 -0.13159E-03 1794 0.113E-02 0.166E-03
RMM: 12 -0.107743244091E+04 -0.12039E-03 -0.12785E-03 1952 0.142E-02 0.195E-03
RMM: 13 -0.107743255736E+04 -0.11645E-03 -0.12306E-03 1582 0.132E-02 0.260E-03
RMM: 14 -0.107743266732E+04 -0.10996E-03 -0.11850E-03 1582 0.153E-02 0.256E-03
RMM: 15 -0.107743277435E+04 -0.10702E-03 -0.11664E-03 1599 0.162E-02 0.271E-03
RMM: 16 -0.107743287690E+04 -0.10255E-03 -0.11036E-03 1622 0.159E-02 0.249E-03
RMM: 17 -0.107743297458E+04 -0.97679E-04 -0.10485E-03 1564 0.153E-02 0.253E-03
RMM: 18 -0.107743306850E+04 -0.93916E-04 -0.10164E-03 1566 0.167E-02 0.258E-03
RMM: 19 -0.107743316041E+04 -0.91910E-04 -0.10006E-03 1534 0.165E-02 0.284E-03
RMM: 20 -0.107743324821E+04 -0.87803E-04 -0.95059E-04 1524 0.156E-02
306 T= 709. E= -.10763045E+04 F= -.10774332E+04 E0= -.10773964E+04 EK= 0.14213E+02 SP= -.13E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 658 0.8909
Information: wavefunction orthogonal band 659 0.8973
Information: wavefunction orthogonal band 660 0.8889
Information: wavefunction orthogonal band 661 0.8724
Information: wavefunction orthogonal band 665 0.8791
Information: wavefunction orthogonal band 666 0.8782
Information: wavefunction orthogonal band 667 0.8834
Information: wavefunction orthogonal band 668 0.8665
Information: wavefunction orthogonal band 669 0.8959
Information: wavefunction orthogonal band 670 0.8730
Information: wavefunction orthogonal band 671 0.8849
Information: wavefunction orthogonal band 672 0.8890
Information: wavefunction orthogonal band 673 0.8849
Information: wavefunction orthogonal band 674 0.8761
Information: wavefunction orthogonal band 675 0.8869
Information: wavefunction orthogonal band 677 0.8814
Information: wavefunction orthogonal band 678 0.8855
Information: wavefunction orthogonal band 679 0.8942
Information: wavefunction orthogonal band 680 0.8772
Information: wavefunction orthogonal band 681 0.8911
Information: wavefunction orthogonal band 684 0.8944
Information: wavefunction orthogonal band 658 0.8989
Information: wavefunction orthogonal band 686 0.8902
Information: wavefunction orthogonal band 688 0.8781
Information: wavefunction orthogonal band 689 0.8991
Information: wavefunction orthogonal band 690 0.8975
Information: wavefunction orthogonal band 691 0.8989
Information: wavefunction orthogonal band 693 0.8934
Information: wavefunction orthogonal band 695 0.8909
Information: wavefunction orthogonal band 696 0.8939
Information: wavefunction orthogonal band 697 0.8938
Information: wavefunction orthogonal band 698 0.8990
Information: wavefunction orthogonal band 699 0.8984
Information: wavefunction orthogonal band 700 0.8937
Information: wavefunction orthogonal band 703 0.8977
Information: wavefunction orthogonal band 705 0.8979
Information: wavefunction orthogonal band 706 0.8966
Information: wavefunction orthogonal band 707 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107733381356E+04 0.99347E-01 -0.10801E+00 3382 0.110E+00 0.319E-01
RMM: 2 -0.107733879668E+04 -0.49831E-02 -0.77323E-02 4180 0.309E-01 0.236E-01
RMM: 3 -0.107733963508E+04 -0.83841E-03 -0.16649E-02 4195 0.108E-01 0.181E-01
RMM: 4 -0.107733972522E+04 -0.90132E-04 -0.60981E-03 3596 0.493E-02 0.103E-01
RMM: 5 -0.107733988485E+04 -0.15964E-03 -0.39014E-03 3115 0.309E-02 0.494E-02
RMM: 6 -0.107734003997E+04 -0.15511E-03 -0.23894E-03 2445 0.173E-02 0.335E-02
RMM: 7 -0.107734022569E+04 -0.18573E-03 -0.21957E-03 2071 0.123E-02 0.184E-02
RMM: 8 -0.107734042424E+04 -0.19854E-03 -0.20820E-03 2144 0.120E-02 0.744E-03
RMM: 9 -0.107734061544E+04 -0.19121E-03 -0.19606E-03 1776 0.896E-03 0.460E-03
RMM: 10 -0.107734079931E+04 -0.18387E-03 -0.18838E-03 1806 0.108E-02 0.352E-03
RMM: 11 -0.107734098050E+04 -0.18119E-03 -0.18628E-03 1903 0.118E-02 0.201E-03
RMM: 12 -0.107734115418E+04 -0.17368E-03 -0.18015E-03 1822 0.131E-02 0.171E-03
RMM: 13 -0.107734132505E+04 -0.17087E-03 -0.17721E-03 1589 0.130E-02 0.247E-03
RMM: 14 -0.107734149028E+04 -0.16522E-03 -0.17180E-03 1500 0.147E-02 0.387E-03
RMM: 15 -0.107734165210E+04 -0.16182E-03 -0.16999E-03 1495 0.157E-02 0.454E-03
RMM: 16 -0.107734181042E+04 -0.15832E-03 -0.16752E-03 1595 0.170E-02 0.567E-03
RMM: 17 -0.107734196527E+04 -0.15485E-03 -0.16168E-03 1496 0.156E-02 0.651E-03
RMM: 18 -0.107734211602E+04 -0.15075E-03 -0.15758E-03 1498 0.157E-02 0.743E-03
RMM: 19 -0.107734226255E+04 -0.14653E-03 -0.15269E-03 1452 0.150E-02 0.847E-03
RMM: 20 -0.107734240630E+04 -0.14375E-03 -0.15182E-03 1521 0.171E-02 0.928E-03
RMM: 21 -0.107734254808E+04 -0.14178E-03 -0.15026E-03 1550 0.169E-02 0.101E-02
RMM: 22 -0.107734268649E+04 -0.13842E-03 -0.14605E-03 1490 0.157E-02 0.110E-02
RMM: 23 -0.107734282130E+04 -0.13480E-03 -0.14246E-03 1448 0.151E-02 0.119E-02
RMM: 24 -0.107734295475E+04 -0.13345E-03 -0.14377E-03 1539 0.165E-02 0.127E-02
RMM: 25 -0.107734308762E+04 -0.13287E-03 -0.14602E-03 1472 0.159E-02 0.136E-02
RMM: 26 -0.107734320428E+04 -0.11666E-03 -0.13779E-03 1521 0.168E-02 0.144E-02
RMM: 27 -0.107734332716E+04 -0.12288E-03 -0.13065E-03 1509 0.163E-02 0.152E-02
RMM: 28 -0.107734344693E+04 -0.11977E-03 -0.12742E-03 1510 0.166E-02 0.160E-02
RMM: 29 -0.107734356454E+04 -0.11761E-03 -0.12561E-03 1524 0.164E-02 0.168E-02
RMM: 30 -0.107734367847E+04 -0.11393E-03 -0.12146E-03 1479 0.161E-02 0.175E-02
RMM: 31 -0.107734379055E+04 -0.11208E-03 -0.12033E-03 1497 0.165E-02 0.183E-02
RMM: 32 -0.107734389965E+04 -0.10910E-03 -0.11677E-03 1469 0.161E-02 0.190E-02
RMM: 33 -0.107734400675E+04 -0.10710E-03 -0.11594E-03 1502 0.167E-02 0.198E-02
RMM: 34 -0.107734411027E+04 -0.10352E-03 -0.11120E-03 1483 0.160E-02 0.205E-02
RMM: 35 -0.107734421293E+04 -0.10265E-03 -0.11006E-03 1491 0.160E-02 0.212E-02
RMM: 36 -0.107734431268E+04 -0.99752E-04 -0.10703E-03 1446 0.153E-02 0.219E-02
RMM: 37 -0.107734441015E+04 -0.97470E-04 -0.10536E-03 1473 0.155E-02 0.226E-02
RMM: 38 -0.107734450366E+04 -0.93511E-04 -0.10027E-03 1393 0.148E-02 0.232E-02
RMM: 39 -0.107734459663E+04 -0.92972E-04 -0.10117E-03 1499 0.164E-02 0.239E-02
RMM: 40 -0.107734468701E+04 -0.90383E-04 -0.97432E-04 1435 0.152E-02
307 T= 695. E= -.10763053E+04 F= -.10773447E+04 E0= -.10773084E+04 EK= 0.13921E+02 SP= -.13E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 656 0.8807
Information: wavefunction orthogonal band 657 0.8925
Information: wavefunction orthogonal band 658 0.8882
Information: wavefunction orthogonal band 659 0.8940
Information: wavefunction orthogonal band 660 0.8871
Information: wavefunction orthogonal band 661 0.8969
Information: wavefunction orthogonal band 662 0.8990
Information: wavefunction orthogonal band 664 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107701624686E+04 0.32835E+00 -0.97143E-01 3397 0.107E+00 0.259E-01
RMM: 2 -0.107702117003E+04 -0.49232E-02 -0.70604E-02 4180 0.308E-01 0.186E-01
RMM: 3 -0.107702221402E+04 -0.10440E-02 -0.14715E-02 4220 0.106E-01 0.154E-01
RMM: 4 -0.107702229408E+04 -0.80062E-04 -0.43792E-03 3673 0.450E-02 0.108E-01
RMM: 5 -0.107702235960E+04 -0.65517E-04 -0.30686E-03 3109 0.302E-02 0.364E-02
RMM: 6 -0.107702249749E+04 -0.13789E-03 -0.17567E-03 2429 0.167E-02 0.232E-02
RMM: 7 -0.107702263849E+04 -0.14100E-03 -0.15883E-03 1986 0.107E-02 0.141E-02
RMM: 8 -0.107702277534E+04 -0.13685E-03 -0.14665E-03 2049 0.104E-02 0.632E-03
RMM: 9 -0.107702290968E+04 -0.13434E-03 -0.13768E-03 1791 0.883E-03 0.396E-03
RMM: 10 -0.107702303745E+04 -0.12777E-03 -0.13349E-03 1937 0.122E-02 0.231E-03
RMM: 11 -0.107702316288E+04 -0.12543E-03 -0.13020E-03 1959 0.126E-02 0.197E-03
RMM: 12 -0.107702328262E+04 -0.11974E-03 -0.12652E-03 1858 0.140E-02 0.141E-03
RMM: 13 -0.107702339889E+04 -0.11627E-03 -0.12356E-03 1614 0.138E-02 0.162E-03
RMM: 14 -0.107702351018E+04 -0.11129E-03 -0.11965E-03 1584 0.158E-02 0.205E-03
RMM: 15 -0.107702361991E+04 -0.10973E-03 -0.11766E-03 1525 0.162E-02 0.313E-03
RMM: 16 -0.107702372684E+04 -0.10693E-03 -0.11530E-03 1583 0.164E-02 0.329E-03
RMM: 17 -0.107702382935E+04 -0.10251E-03 -0.11097E-03 1528 0.160E-02 0.372E-03
RMM: 18 -0.107702392928E+04 -0.99930E-04 -0.10754E-03 1518 0.161E-02 0.426E-03
RMM: 19 -0.107702402782E+04 -0.98536E-04 -0.10637E-03 1519 0.162E-02 0.493E-03
RMM: 20 -0.107702412024E+04 -0.92421E-04 -0.10048E-03 1481 0.160E-02 0.557E-03
RMM: 21 -0.107702421355E+04 -0.93316E-04 -0.10219E-03 1576 0.175E-02 0.606E-03
RMM: 22 -0.107702430267E+04 -0.89116E-04 -0.97262E-04 1530 0.167E-02
308 T= 670. E= -.10762910E+04 F= -.10770243E+04 E0= -.10769887E+04 EK= 0.13422E+02 SP= -.13E+02 SK= 0.52E-01
Information: wavefunction orthogonal band 660 0.8931
Information: wavefunction orthogonal band 654 0.8770
Information: wavefunction orthogonal band 670 0.8781
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107661540311E+04 0.40881E+00 -0.10318E+00 3421 0.110E+00 0.279E-01
RMM: 2 -0.107662106070E+04 -0.56576E-02 -0.77472E-02 4181 0.322E-01 0.208E-01
RMM: 3 -0.107662218726E+04 -0.11266E-02 -0.15959E-02 4208 0.112E-01 0.156E-01
RMM: 4 -0.107662255296E+04 -0.36570E-03 -0.61074E-03 3734 0.500E-02 0.104E-01
RMM: 5 -0.107662257617E+04 -0.23212E-04 -0.32478E-03 3130 0.276E-02 0.352E-02
RMM: 6 -0.107662280761E+04 -0.23144E-03 -0.25375E-03 2213 0.155E-02 0.186E-02
RMM: 7 -0.107662301959E+04 -0.21198E-03 -0.21835E-03 1962 0.110E-02 0.953E-03
RMM: 8 -0.107662322784E+04 -0.20824E-03 -0.21240E-03 1913 0.960E-03 0.485E-03
RMM: 9 -0.107662341629E+04 -0.18845E-03 -0.19120E-03 1783 0.992E-03 0.318E-03
RMM: 10 -0.107662360760E+04 -0.19131E-03 -0.19788E-03 2021 0.141E-02 0.199E-03
RMM: 11 -0.107662377915E+04 -0.17155E-03 -0.17577E-03 1818 0.121E-02 0.162E-03
RMM: 12 -0.107662395492E+04 -0.17576E-03 -0.18332E-03 1996 0.151E-02 0.154E-03
RMM: 13 -0.107662411244E+04 -0.15752E-03 -0.16299E-03 1533 0.119E-02 0.116E-03
RMM: 14 -0.107662426832E+04 -0.15588E-03 -0.16264E-03 1550 0.140E-02 0.780E-04
RMM: 15 -0.107662441443E+04 -0.14611E-03 -0.15455E-03 1588 0.154E-02 0.757E-04
RMM: 16 -0.107662455753E+04 -0.14310E-03 -0.15053E-03 1535 0.149E-02 0.101E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 17 -0.107662469246E+04 -0.13493E-03 -0.14293E-03 1562 0.161E-02 0.182E-03
RMM: 18 -0.107662482582E+04 -0.13337E-03 -0.14029E-03 1486 0.156E-02 0.267E-03
RMM: 19 -0.107662495128E+04 -0.12546E-03 -0.13304E-03 1477 0.156E-02 0.330E-03
RMM: 20 -0.107662507510E+04 -0.12382E-03 -0.13148E-03 1492 0.152E-02 0.390E-03
RMM: 21 -0.107662519134E+04 -0.11624E-03 -0.12394E-03 1470 0.155E-02 0.446E-03
RMM: 22 -0.107662530653E+04 -0.11519E-03 -0.12263E-03 1451 0.153E-02 0.509E-03
RMM: 23 -0.107662541510E+04 -0.10857E-03 -0.11653E-03 1501 0.159E-02 0.564E-03
RMM: 24 -0.107662552274E+04 -0.10764E-03 -0.11535E-03 1496 0.159E-02 0.624E-03
RMM: 25 -0.107662562482E+04 -0.10208E-03 -0.10953E-03 1490 0.157E-02 0.679E-03
RMM: 26 -0.107662572639E+04 -0.10157E-03 -0.10931E-03 1508 0.160E-02 0.734E-03
RMM: 27 -0.107662582258E+04 -0.96186E-04 -0.10375E-03 1508 0.156E-02 0.786E-03
RMM: 28 -0.107662591815E+04 -0.95574E-04 -0.10302E-03 1499 0.159E-02 0.839E-03
RMM: 29 -0.107662600803E+04 -0.89877E-04 -0.97012E-04 1437 0.158E-02
309 T= 643. E= -.10762655E+04 F= -.10766260E+04 E0= -.10765895E+04 EK= 0.12879E+02 SP= -.13E+02 SK= 0.40E-01
Information: wavefunction orthogonal band 658 0.8825
Information: wavefunction orthogonal band 654 0.8778
Information: wavefunction orthogonal band 655 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107647147618E+04 0.15444E+00 -0.10034E+00 3428 0.108E+00 0.282E-01
RMM: 2 -0.107647677408E+04 -0.52979E-02 -0.73299E-02 4128 0.313E-01 0.219E-01
RMM: 3 -0.107647730344E+04 -0.52936E-03 -0.12855E-02 4024 0.109E-01 0.139E-01
RMM: 4 -0.107647753221E+04 -0.22877E-03 -0.48729E-03 3541 0.528E-02 0.551E-02
RMM: 5 -0.107647763562E+04 -0.10341E-03 -0.20116E-03 3064 0.261E-02 0.438E-02
RMM: 6 -0.107647769220E+04 -0.56585E-04 -0.11788E-03 2242 0.163E-02 0.255E-02
RMM: 7 -0.107647780678E+04 -0.11458E-03 -0.12154E-03 2247 0.152E-02 0.121E-02
RMM: 8 -0.107647789238E+04 -0.85595E-04 -0.95143E-04 1884 0.100E-02
310 T= 629. E= -.10762550E+04 F= -.10764779E+04 E0= -.10764413E+04 EK= 0.12603E+02 SP= -.12E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 658 0.8569
Information: wavefunction orthogonal band 659 0.8561
Information: wavefunction orthogonal band 660 0.8840
Information: wavefunction orthogonal band 661 0.8722
Information: wavefunction orthogonal band 662 0.8843
Information: wavefunction orthogonal band 663 0.8868
Information: wavefunction orthogonal band 664 0.8806
Information: wavefunction orthogonal band 666 0.8809
Information: wavefunction orthogonal band 667 0.8795
Information: wavefunction orthogonal band 668 0.8813
Information: wavefunction orthogonal band 669 0.8902
Information: wavefunction orthogonal band 670 0.8843
Information: wavefunction orthogonal band 671 0.8967
Information: wavefunction orthogonal band 672 0.8965
Information: wavefunction orthogonal band 673 0.8903
Information: wavefunction orthogonal band 674 0.8861
Information: wavefunction orthogonal band 675 0.8996
Information: wavefunction orthogonal band 676 0.8938
Information: wavefunction orthogonal band 677 0.8989
Information: wavefunction orthogonal band 678 0.8959
Information: wavefunction orthogonal band 653 0.8768
Information: wavefunction orthogonal band 654 0.8171
Information: wavefunction orthogonal band 655 0.8063
Information: wavefunction orthogonal band 656 0.8424
Information: wavefunction orthogonal band 657 0.8109
Information: wavefunction orthogonal band 658 0.8604
Information: wavefunction orthogonal band 659 0.8579
Information: wavefunction orthogonal band 660 0.8508
Information: wavefunction orthogonal band 661 0.8568
Information: wavefunction orthogonal band 663 0.8931
Information: wavefunction orthogonal band 664 0.8843
Information: wavefunction orthogonal band 665 0.8812
Information: wavefunction orthogonal band 667 0.8882
Information: wavefunction orthogonal band 668 0.8960
Information: wavefunction orthogonal band 669 0.8944
Information: wavefunction orthogonal band 670 0.8838
Information: wavefunction orthogonal band 671 0.8982
Information: wavefunction orthogonal band 672 0.8958
Information: wavefunction orthogonal band 676 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107670664728E+04 -0.22884E+00 -0.92714E-01 3437 0.103E+00 0.274E-01
RMM: 2 -0.107671143960E+04 -0.47923E-02 -0.66453E-02 4168 0.295E-01 0.208E-01
RMM: 3 -0.107671215497E+04 -0.71537E-03 -0.13667E-02 4061 0.108E-01 0.140E-01
RMM: 4 -0.107671255912E+04 -0.40415E-03 -0.58778E-03 3611 0.515E-02 0.731E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 5 -0.107671265049E+04 -0.91370E-04 -0.30659E-03 2969 0.258E-02 0.423E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 6 -0.107671281820E+04 -0.16771E-03 -0.21523E-03 2284 0.167E-02 0.268E-02
RMM: 7 -0.107671301883E+04 -0.20062E-03 -0.21397E-03 2184 0.151E-02 0.129E-02
RMM: 8 -0.107671319078E+04 -0.17196E-03 -0.18055E-03 1908 0.107E-02 0.612E-03
RMM: 9 -0.107671336782E+04 -0.17704E-03 -0.18047E-03 1867 0.128E-02 0.462E-03
RMM: 10 -0.107671353852E+04 -0.17070E-03 -0.17847E-03 2267 0.184E-02 0.249E-03
RMM: 11 -0.107671370472E+04 -0.16620E-03 -0.16968E-03 1843 0.118E-02 0.203E-03
RMM: 12 -0.107671386054E+04 -0.15582E-03 -0.16222E-03 1987 0.136E-02 0.272E-03
RMM: 13 -0.107671401214E+04 -0.15160E-03 -0.15703E-03 1684 0.122E-02 0.352E-03
RMM: 14 -0.107671415532E+04 -0.14318E-03 -0.15086E-03 1670 0.157E-02 0.411E-03
RMM: 15 -0.107671429818E+04 -0.14286E-03 -0.15105E-03 1599 0.166E-02 0.501E-03
RMM: 16 -0.107671443459E+04 -0.13641E-03 -0.14441E-03 1584 0.170E-02 0.569E-03
RMM: 17 -0.107671456951E+04 -0.13492E-03 -0.14290E-03 1584 0.169E-02 0.643E-03
RMM: 18 -0.107671469699E+04 -0.12748E-03 -0.13407E-03 1492 0.164E-02 0.729E-03
RMM: 19 -0.107671482573E+04 -0.12874E-03 -0.13756E-03 1644 0.186E-02 0.782E-03
RMM: 20 -0.107671494850E+04 -0.12277E-03 -0.13053E-03 1544 0.168E-02 0.832E-03
RMM: 21 -0.107671506973E+04 -0.12123E-03 -0.12938E-03 1600 0.166E-02 0.857E-03
RMM: 22 -0.107671518486E+04 -0.11513E-03 -0.12307E-03 1535 0.153E-02 0.842E-03
RMM: 23 -0.107671529872E+04 -0.11386E-03 -0.12265E-03 1716 0.163E-02 0.764E-03
RMM: 24 -0.107671540898E+04 -0.11026E-03 -0.11821E-03 1619 0.161E-02 0.780E-03
RMM: 25 -0.107671552001E+04 -0.11103E-03 -0.11914E-03 1630 0.162E-02 0.818E-03
RMM: 26 -0.107671562546E+04 -0.10545E-03 -0.11159E-03 1474 0.145E-02 0.887E-03
RMM: 27 -0.107671573002E+04 -0.10457E-03 -0.11188E-03 1563 0.156E-02 0.936E-03
RMM: 28 -0.107671583231E+04 -0.10228E-03 -0.10946E-03 1528 0.157E-02 0.994E-03
RMM: 29 -0.107671593329E+04 -0.10098E-03 -0.10863E-03 1533 0.158E-02 0.105E-02
RMM: 30 -0.107671603152E+04 -0.98235E-04 -0.10546E-03 1499 0.156E-02 0.112E-02
RMM: 31 -0.107671612912E+04 -0.97601E-04 -0.10563E-03 1521 0.164E-02 0.118E-02
RMM: 32 -0.107671622464E+04 -0.95516E-04 -0.10346E-03 1501 0.160E-02 0.125E-02
RMM: 33 -0.107671631790E+04 -0.93265E-04 -0.10053E-03 1467 0.157E-02 0.131E-02
RMM: 34 -0.107671641085E+04 -0.92942E-04 -0.10066E-03 1511 0.166E-02 0.137E-02
RMM: 35 -0.107671650319E+04 -0.92348E-04 -0.99671E-04 1510 0.163E-02
311 T= 635. E= -.10762725E+04 F= -.10767165E+04 E0= -.10766783E+04 EK= 0.12720E+02 SP= -.12E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 658 0.8872
Information: wavefunction orthogonal band 661 0.8986
Information: wavefunction orthogonal band 654 0.8814
Information: wavefunction orthogonal band 659 0.8976
Information: wavefunction orthogonal band 662 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107710515205E+04 -0.38874E+00 -0.10221E+00 3419 0.107E+00 0.296E-01
RMM: 2 -0.107711028744E+04 -0.51354E-02 -0.70808E-02 4147 0.302E-01 0.223E-01
RMM: 3 -0.107711105008E+04 -0.76264E-03 -0.14264E-02 4067 0.109E-01 0.143E-01
RMM: 4 -0.107711140570E+04 -0.35562E-03 -0.54104E-03 3568 0.522E-02 0.635E-02
RMM: 5 -0.107711148675E+04 -0.81052E-04 -0.26720E-03 3015 0.262E-02 0.410E-02
RMM: 6 -0.107711160676E+04 -0.12001E-03 -0.17630E-03 2209 0.158E-02 0.246E-02
RMM: 7 -0.107711177536E+04 -0.16859E-03 -0.17987E-03 2151 0.147E-02 0.122E-02
RMM: 8 -0.107711191780E+04 -0.14244E-03 -0.15181E-03 1891 0.105E-02 0.551E-03
RMM: 9 -0.107711206554E+04 -0.14774E-03 -0.15254E-03 1845 0.124E-02 0.402E-03
RMM: 10 -0.107711220917E+04 -0.14363E-03 -0.15220E-03 2231 0.177E-02 0.229E-03
RMM: 11 -0.107711235172E+04 -0.14255E-03 -0.14808E-03 1894 0.134E-02 0.192E-03
RMM: 12 -0.107711248742E+04 -0.13571E-03 -0.14218E-03 2030 0.144E-02 0.239E-03
RMM: 13 -0.107711262163E+04 -0.13421E-03 -0.13966E-03 1657 0.129E-02 0.308E-03
RMM: 14 -0.107711274883E+04 -0.12720E-03 -0.13383E-03 1571 0.152E-02 0.338E-03
RMM: 15 -0.107711288034E+04 -0.13151E-03 -0.14050E-03 1673 0.175E-02 0.408E-03
RMM: 16 -0.107711300504E+04 -0.12470E-03 -0.13118E-03 1546 0.152E-02 0.470E-03
RMM: 17 -0.107711313051E+04 -0.12547E-03 -0.13286E-03 1560 0.160E-02 0.527E-03
RMM: 18 -0.107711324991E+04 -0.11940E-03 -0.12586E-03 1448 0.160E-02 0.593E-03
RMM: 19 -0.107711337316E+04 -0.12325E-03 -0.13203E-03 1616 0.185E-02 0.659E-03
RMM: 20 -0.107711349341E+04 -0.12025E-03 -0.12796E-03 1561 0.168E-02 0.723E-03
RMM: 21 -0.107711361178E+04 -0.11837E-03 -0.12519E-03 1476 0.153E-02 0.788E-03
RMM: 22 -0.107711372714E+04 -0.11537E-03 -0.12267E-03 1479 0.161E-02 0.847E-03
RMM: 23 -0.107711384406E+04 -0.11692E-03 -0.12507E-03 1545 0.173E-02 0.903E-03
RMM: 24 -0.107711395911E+04 -0.11505E-03 -0.12349E-03 1556 0.167E-02 0.960E-03
RMM: 25 -0.107711407379E+04 -0.11468E-03 -0.12225E-03 1482 0.158E-02 0.102E-02
RMM: 26 -0.107711418564E+04 -0.11185E-03 -0.12017E-03 1535 0.163E-02 0.109E-02
RMM: 27 -0.107711429878E+04 -0.11314E-03 -0.12077E-03 1516 0.164E-02 0.115E-02
RMM: 28 -0.107711441006E+04 -0.11128E-03 -0.11811E-03 1490 0.159E-02 0.121E-02
RMM: 29 -0.107711452083E+04 -0.11077E-03 -0.11780E-03 1484 0.162E-02 0.127E-02
RMM: 30 -0.107711463121E+04 -0.11038E-03 -0.11788E-03 1482 0.167E-02 0.133E-02
RMM: 31 -0.107711474206E+04 -0.11084E-03 -0.11813E-03 1483 0.166E-02 0.140E-02
RMM: 32 -0.107711485191E+04 -0.10986E-03 -0.11740E-03 1501 0.164E-02 0.145E-02
RMM: 33 -0.107711496175E+04 -0.10984E-03 -0.11690E-03 1488 0.160E-02 0.152E-02
RMM: 34 -0.107711507004E+04 -0.10828E-03 -0.11526E-03 1444 0.157E-02 0.158E-02
RMM: 35 -0.107711517831E+04 -0.10827E-03 -0.11565E-03 1471 0.163E-02 0.164E-02
RMM: 36 -0.107711528695E+04 -0.10864E-03 -0.11640E-03 1478 0.166E-02 0.170E-02
RMM: 37 -0.107711539533E+04 -0.10838E-03 -0.11621E-03 1491 0.162E-02 0.176E-02
RMM: 38 -0.107711550219E+04 -0.10686E-03 -0.11324E-03 1420 0.151E-02 0.182E-02
RMM: 39 -0.107711560967E+04 -0.10749E-03 -0.11429E-03 1423 0.152E-02 0.188E-02
RMM: 40 -0.107711571555E+04 -0.10587E-03 -0.11253E-03 1404 0.152E-02 0.194E-02
RMM: 41 -0.107711582137E+04 -0.10582E-03 -0.11310E-03 1448 0.160E-02 0.201E-02
RMM: 42 -0.107711592743E+04 -0.10607E-03 -0.11360E-03 1461 0.160E-02 0.207E-02
RMM: 43 -0.107711603236E+04 -0.10492E-03 -0.11154E-03 1415 0.154E-02 0.213E-02
RMM: 44 -0.107711613754E+04 -0.10519E-03 -0.11249E-03 1449 0.162E-02 0.219E-02
RMM: 45 -0.107711624229E+04 -0.10475E-03 -0.11222E-03 1473 0.160E-02 0.225E-02
RMM: 46 -0.107711634604E+04 -0.10374E-03 -0.11030E-03 1398 0.153E-02 0.231E-02
RMM: 47 -0.107711644986E+04 -0.10382E-03 -0.11150E-03 1471 0.161E-02 0.236E-02
RMM: 48 -0.107711655239E+04 -0.10253E-03 -0.11086E-03 1471 0.158E-02 0.238E-02
RMM: 49 -0.107711665326E+04 -0.10087E-03 -0.10981E-03 1450 0.157E-02 0.239E-02
RMM: 50 -0.107711675547E+04 -0.10221E-03 -0.10917E-03 1478 0.157E-02 0.245E-02
RMM: 51 -0.107711685798E+04 -0.10252E-03 -0.10921E-03 1494 0.156E-02 0.251E-02
RMM: 52 -0.107711695887E+04 -0.10089E-03 -0.10735E-03 1452 0.151E-02 0.258E-02
RMM: 53 -0.107711705962E+04 -0.10075E-03 -0.10743E-03 1436 0.152E-02 0.263E-02
RMM: 54 -0.107711715949E+04 -0.99864E-04 -0.10698E-03 1460 0.155E-02 0.269E-02
RMM: 55 -0.107711725848E+04 -0.98994E-04 -0.10582E-03 1413 0.154E-02 0.275E-02
RMM: 56 -0.107711735798E+04 -0.99495E-04 -0.10669E-03 1479 0.157E-02 0.280E-02
RMM: 57 -0.107711745597E+04 -0.97999E-04 -0.10468E-03 1397 0.146E-02 0.286E-02
RMM: 58 -0.107711755366E+04 -0.97684E-04 -0.10403E-03 1420 0.153E-02 0.293E-02
RMM: 59 -0.107711765187E+04 -0.98214E-04 -0.10458E-03 1448 0.156E-02 0.301E-02
RMM: 60 -0.107711774779E+04 -0.95922E-04 -0.10221E-03 1424 0.149E-02 0.308E-02
RMM: 61 -0.107711784370E+04 -0.95911E-04 -0.10254E-03 1434 0.154E-02 0.314E-02
RMM: 62 -0.107711793703E+04 -0.93325E-04 -0.10180E-03 1426 0.154E-02 0.317E-02
RMM: 63 -0.107711803134E+04 -0.94307E-04 -0.10081E-03 1413 0.153E-02 0.325E-02
RMM: 64 -0.107711812473E+04 -0.93394E-04 -0.99288E-04 1391 0.154E-02
312 T= 650. E= -.10763000E+04 F= -.10771181E+04 E0= -.10770754E+04 EK= 0.13019E+02 SP= -.12E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 678 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107734240501E+04 -0.22437E+00 -0.11920E+00 3405 0.116E+00 0.315E-01
RMM: 2 -0.107734807396E+04 -0.56689E-02 -0.83280E-02 4155 0.326E-01 0.238E-01
RMM: 3 -0.107734906964E+04 -0.99568E-03 -0.17493E-02 4170 0.115E-01 0.177E-01
RMM: 4 -0.107734948887E+04 -0.41923E-03 -0.73320E-03 3639 0.541E-02 0.107E-01
RMM: 5 -0.107734958691E+04 -0.98047E-04 -0.44519E-03 3157 0.310E-02 0.483E-02
RMM: 6 -0.107734982925E+04 -0.24234E-03 -0.30530E-03 2496 0.173E-02 0.335E-02
RMM: 7 -0.107735007611E+04 -0.24685E-03 -0.28683E-03 2026 0.125E-02 0.187E-02
RMM: 8 -0.107735032645E+04 -0.25034E-03 -0.25959E-03 2113 0.127E-02 0.607E-03
RMM: 9 -0.107735057641E+04 -0.24997E-03 -0.25344E-03 1818 0.944E-03 0.461E-03
RMM: 10 -0.107735080223E+04 -0.22582E-03 -0.22996E-03 1893 0.117E-02 0.270E-03
RMM: 11 -0.107735103077E+04 -0.22854E-03 -0.23428E-03 2002 0.133E-02 0.193E-03
RMM: 12 -0.107735123700E+04 -0.20623E-03 -0.21264E-03 1821 0.131E-02 0.204E-03
RMM: 13 -0.107735144342E+04 -0.20642E-03 -0.21309E-03 1617 0.135E-02 0.317E-03
RMM: 14 -0.107735163216E+04 -0.18874E-03 -0.19509E-03 1478 0.144E-02 0.386E-03
RMM: 15 -0.107735182116E+04 -0.18900E-03 -0.19712E-03 1572 0.168E-02 0.448E-03
RMM: 16 -0.107735199669E+04 -0.17553E-03 -0.18370E-03 1588 0.169E-02 0.481E-03
RMM: 17 -0.107735217011E+04 -0.17342E-03 -0.18145E-03 1546 0.161E-02 0.504E-03
RMM: 18 -0.107735233125E+04 -0.16115E-03 -0.16936E-03 1584 0.166E-02 0.525E-03
RMM: 19 -0.107735249089E+04 -0.15964E-03 -0.16755E-03 1522 0.159E-02 0.563E-03
RMM: 20 -0.107735263923E+04 -0.14834E-03 -0.15616E-03 1516 0.160E-02 0.632E-03
RMM: 21 -0.107735278654E+04 -0.14731E-03 -0.15548E-03 1547 0.162E-02 0.691E-03
RMM: 22 -0.107735292369E+04 -0.13715E-03 -0.14513E-03 1505 0.160E-02 0.740E-03
RMM: 23 -0.107735305978E+04 -0.13608E-03 -0.14449E-03 1538 0.164E-02 0.814E-03
RMM: 24 -0.107735318684E+04 -0.12706E-03 -0.13527E-03 1519 0.159E-02 0.875E-03
RMM: 25 -0.107735331147E+04 -0.12463E-03 -0.13271E-03 1527 0.163E-02 0.939E-03
RMM: 26 -0.107735343088E+04 -0.11941E-03 -0.12798E-03 1563 0.171E-02 0.996E-03
RMM: 27 -0.107735354731E+04 -0.11643E-03 -0.12415E-03 1505 0.160E-02 0.105E-02
RMM: 28 -0.107735365823E+04 -0.11092E-03 -0.11899E-03 1516 0.160E-02 0.111E-02
RMM: 29 -0.107735376617E+04 -0.10794E-03 -0.11525E-03 1465 0.154E-02 0.117E-02
RMM: 30 -0.107735386807E+04 -0.10190E-03 -0.11015E-03 1497 0.164E-02 0.123E-02
RMM: 31 -0.107735396996E+04 -0.10189E-03 -0.10997E-03 1517 0.165E-02 0.128E-02
RMM: 32 -0.107735406509E+04 -0.95122E-04 -0.10236E-03 1462 0.156E-02 0.133E-02
RMM: 33 -0.107735415978E+04 -0.94694E-04 -0.10284E-03 1492 0.166E-02 0.139E-02
RMM: 34 -0.107735424871E+04 -0.88933E-04 -0.96335E-04 1433 0.160E-02
313 T= 658. E= -.10763126E+04 F= -.10773542E+04 E0= -.10773103E+04 EK= 0.13191E+02 SP= -.12E+02 SK= 0.29E-02
Information: wavefunction orthogonal band 661 0.8963
Information: wavefunction orthogonal band 657 0.8994
Information: wavefunction orthogonal band 658 0.8930
Information: wavefunction orthogonal band 659 0.8959
Information: wavefunction orthogonal band 660 0.8827
Information: wavefunction orthogonal band 661 0.8883
Information: wavefunction orthogonal band 662 0.8744
Information: wavefunction orthogonal band 663 0.8672
Information: wavefunction orthogonal band 664 0.8742
Information: wavefunction orthogonal band 665 0.8764
Information: wavefunction orthogonal band 666 0.8695
Information: wavefunction orthogonal band 667 0.8688
Information: wavefunction orthogonal band 668 0.8946
Information: wavefunction orthogonal band 669 0.8754
Information: wavefunction orthogonal band 672 0.8772
Information: wavefunction orthogonal band 673 0.8851
Information: wavefunction orthogonal band 674 0.8831
Information: wavefunction orthogonal band 675 0.8826
Information: wavefunction orthogonal band 676 0.8804
Information: wavefunction orthogonal band 677 0.8780
Information: wavefunction orthogonal band 678 0.8798
Information: wavefunction orthogonal band 679 0.8732
Information: wavefunction orthogonal band 680 0.8752
Information: wavefunction orthogonal band 681 0.8871
Information: wavefunction orthogonal band 682 0.8785
Information: wavefunction orthogonal band 683 0.8817
Information: wavefunction orthogonal band 684 0.8802
Information: wavefunction orthogonal band 685 0.8817
Information: wavefunction orthogonal band 686 0.8823
Information: wavefunction orthogonal band 687 0.8881
Information: wavefunction orthogonal band 688 0.8894
Information: wavefunction orthogonal band 689 0.8817
Information: wavefunction orthogonal band 690 0.8909
Information: wavefunction orthogonal band 691 0.8869
Information: wavefunction orthogonal band 692 0.8886
Information: wavefunction orthogonal band 693 0.8878
Information: wavefunction orthogonal band 694 0.8819
Information: wavefunction orthogonal band 695 0.8844
Information: wavefunction orthogonal band 696 0.8886
Information: wavefunction orthogonal band 697 0.8842
Information: wavefunction orthogonal band 698 0.8901
Information: wavefunction orthogonal band 699 0.8962
Information: wavefunction orthogonal band 700 0.8855
Information: wavefunction orthogonal band 701 0.8994
Information: wavefunction orthogonal band 702 0.8965
Information: wavefunction orthogonal band 703 0.8911
Information: wavefunction orthogonal band 704 0.8972
Information: wavefunction orthogonal band 705 0.8937
Information: wavefunction orthogonal band 707 0.8914
Information: wavefunction orthogonal band 708 0.8921
Information: wavefunction orthogonal band 709 0.8944
Information: wavefunction orthogonal band 710 0.8933
Information: wavefunction orthogonal band 711 0.8940
Information: wavefunction orthogonal band 713 0.8999
Information: wavefunction orthogonal band 714 0.8947
Information: wavefunction orthogonal band 716 0.8929
Information: wavefunction orthogonal band 717 0.8949
Information: wavefunction orthogonal band 718 0.8972
Information: wavefunction orthogonal band 726 0.8999
Information: wavefunction orthogonal band 727 0.8996
Information: wavefunction orthogonal band 730 0.8986
Information: wavefunction orthogonal band 749 0.8997
Information: wavefunction orthogonal band 758 0.8960
Information: wavefunction orthogonal band 768 0.8943
Information: wavefunction orthogonal band 771 0.8980
Information: wavefunction orthogonal band 773 0.8949
Information: wavefunction orthogonal band 774 0.8974
Information: wavefunction orthogonal band 775 0.8919
Information: wavefunction orthogonal band 776 0.8890
Information: wavefunction orthogonal band 777 0.8824
Information: wavefunction orthogonal band 778 0.8794
Information: wavefunction orthogonal band 779 0.8795
Information: wavefunction orthogonal band 780 0.8752
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107727646768E+04 0.77692E-01 -0.12859E+00 3415 0.118E+00 0.354E-01
RMM: 2 -0.107728192194E+04 -0.54543E-02 -0.94005E-02 4220 0.342E-01 0.263E-01
RMM: 3 -0.107728274628E+04 -0.82434E-03 -0.19383E-02 4219 0.122E-01 0.206E-01
RMM: 4 -0.107728283055E+04 -0.84274E-04 -0.73119E-03 3641 0.564E-02 0.113E-01
RMM: 5 -0.107728307115E+04 -0.24060E-03 -0.47252E-03 3220 0.342E-02 0.602E-02
RMM: 6 -0.107728322391E+04 -0.15276E-03 -0.28122E-03 2655 0.188E-02 0.412E-02
RMM: 7 -0.107728344406E+04 -0.22015E-03 -0.26519E-03 2183 0.133E-02 0.249E-02
RMM: 8 -0.107728368093E+04 -0.23687E-03 -0.24588E-03 2121 0.123E-02 0.888E-03
RMM: 9 -0.107728391795E+04 -0.23701E-03 -0.24216E-03 1861 0.926E-03 0.568E-03
RMM: 10 -0.107728414603E+04 -0.22808E-03 -0.23089E-03 1923 0.114E-02 0.466E-03
RMM: 11 -0.107728437901E+04 -0.23298E-03 -0.23798E-03 2022 0.128E-02 0.233E-03
RMM: 12 -0.107728459865E+04 -0.21964E-03 -0.22521E-03 1817 0.122E-02 0.214E-03
RMM: 13 -0.107728481879E+04 -0.22014E-03 -0.22547E-03 1590 0.128E-02 0.344E-03
RMM: 14 -0.107728503228E+04 -0.21349E-03 -0.22012E-03 1566 0.155E-02 0.399E-03
RMM: 15 -0.107728524726E+04 -0.21499E-03 -0.22207E-03 1593 0.163E-02 0.467E-03
RMM: 16 -0.107728545439E+04 -0.20713E-03 -0.21421E-03 1582 0.160E-02 0.506E-03
RMM: 17 -0.107728565950E+04 -0.20511E-03 -0.21131E-03 1509 0.151E-02 0.546E-03
RMM: 18 -0.107728585917E+04 -0.19967E-03 -0.20760E-03 1615 0.169E-02 0.554E-03
RMM: 19 -0.107728605822E+04 -0.19905E-03 -0.20685E-03 1592 0.163E-02 0.576E-03
RMM: 20 -0.107728624916E+04 -0.19094E-03 -0.19782E-03 1511 0.153E-02 0.637E-03
RMM: 21 -0.107728643988E+04 -0.19073E-03 -0.19817E-03 1562 0.164E-02 0.725E-03
RMM: 22 -0.107728662435E+04 -0.18446E-03 -0.19218E-03 1551 0.159E-02 0.766E-03
RMM: 23 -0.107728680573E+04 -0.18139E-03 -0.18840E-03 1500 0.155E-02 0.846E-03
RMM: 24 -0.107728698179E+04 -0.17606E-03 -0.18395E-03 1526 0.161E-02 0.911E-03
RMM: 25 -0.107728715657E+04 -0.17478E-03 -0.18237E-03 1554 0.164E-02 0.980E-03
RMM: 26 -0.107728732488E+04 -0.16831E-03 -0.17602E-03 1510 0.160E-02 0.105E-02
RMM: 27 -0.107728749078E+04 -0.16590E-03 -0.17375E-03 1534 0.162E-02 0.112E-02
RMM: 28 -0.107728765143E+04 -0.16065E-03 -0.16769E-03 1487 0.157E-02 0.119E-02
RMM: 29 -0.107728780959E+04 -0.15816E-03 -0.16637E-03 1524 0.165E-02 0.125E-02
RMM: 30 -0.107728796230E+04 -0.15271E-03 -0.16083E-03 1480 0.164E-02 0.131E-02
RMM: 31 -0.107728811284E+04 -0.15053E-03 -0.15962E-03 1548 0.172E-02 0.137E-02
RMM: 32 -0.107728825974E+04 -0.14690E-03 -0.15558E-03 1514 0.166E-02 0.143E-02
RMM: 33 -0.107728840268E+04 -0.14294E-03 -0.15228E-03 1446 0.161E-02 0.149E-02
RMM: 34 -0.107728854565E+04 -0.14298E-03 -0.15554E-03 1548 0.175E-02 0.154E-02
RMM: 35 -0.107728868828E+04 -0.14263E-03 -0.15964E-03 1486 0.163E-02 0.160E-02
RMM: 36 -0.107728880529E+04 -0.11701E-03 -0.14497E-03 1457 0.160E-02 0.166E-02
RMM: 37 -0.107728893364E+04 -0.12835E-03 -0.13646E-03 1471 0.163E-02 0.171E-02
RMM: 38 -0.107728905969E+04 -0.12605E-03 -0.13572E-03 1520 0.171E-02 0.176E-02
RMM: 39 -0.107728918314E+04 -0.12345E-03 -0.13425E-03 1467 0.163E-02 0.181E-02
RMM: 40 -0.107728929571E+04 -0.11257E-03 -0.12690E-03 1469 0.165E-02 0.186E-02
RMM: 41 -0.107728940976E+04 -0.11405E-03 -0.12180E-03 1471 0.165E-02 0.191E-02
RMM: 42 -0.107728952143E+04 -0.11167E-03 -0.11959E-03 1474 0.165E-02 0.196E-02
RMM: 43 -0.107728962903E+04 -0.10760E-03 -0.11544E-03 1477 0.163E-02 0.200E-02
RMM: 44 -0.107728973459E+04 -0.10556E-03 -0.11371E-03 1489 0.165E-02 0.205E-02
RMM: 45 -0.107728983679E+04 -0.10220E-03 -0.10964E-03 1424 0.157E-02 0.209E-02
RMM: 46 -0.107728993603E+04 -0.99239E-04 -0.10756E-03 1454 0.163E-02 0.214E-02
RMM: 47 -0.107729003360E+04 -0.97569E-04 -0.10532E-03 1449 0.160E-02 0.218E-02
RMM: 48 -0.107729012637E+04 -0.92772E-04 -0.10090E-03 1421 0.154E-02 0.222E-02
RMM: 49 -0.107729021637E+04 -0.90000E-04 -0.97332E-04 1415 0.156E-02
314 T= 654. E= -.10763060E+04 F= -.10772902E+04 E0= -.10772458E+04 EK= 0.13102E+02 SP= -.12E+02 SK= 0.68E-03
Information: wavefunction orthogonal band 659 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107704850714E+04 0.24162E+00 -0.12970E+00 3428 0.117E+00 0.331E-01
RMM: 2 -0.107705485900E+04 -0.63519E-02 -0.89227E-02 4160 0.331E-01 0.253E-01
RMM: 3 -0.107705571378E+04 -0.85477E-03 -0.18158E-02 4148 0.117E-01 0.163E-01
RMM: 4 -0.107705588004E+04 -0.16627E-03 -0.53802E-03 3504 0.540E-02 0.544E-02
RMM: 5 -0.107705607127E+04 -0.19122E-03 -0.26170E-03 3089 0.271E-02 0.431E-02
RMM: 6 -0.107705615546E+04 -0.84195E-04 -0.15319E-03 2109 0.158E-02 0.274E-02
RMM: 7 -0.107705630666E+04 -0.15120E-03 -0.16571E-03 2273 0.157E-02 0.955E-03
RMM: 8 -0.107705643239E+04 -0.12573E-03 -0.13116E-03 1924 0.102E-02 0.760E-03
RMM: 9 -0.107705655880E+04 -0.12641E-03 -0.13265E-03 1855 0.117E-02 0.589E-03
RMM: 10 -0.107705668054E+04 -0.12175E-03 -0.13174E-03 2347 0.179E-02 0.400E-03
RMM: 11 -0.107705680110E+04 -0.12055E-03 -0.12743E-03 1954 0.130E-02 0.216E-03
RMM: 12 -0.107705690916E+04 -0.10807E-03 -0.11442E-03 1965 0.139E-02 0.186E-03
RMM: 13 -0.107705701989E+04 -0.11073E-03 -0.11891E-03 1704 0.156E-02 0.257E-03
RMM: 14 -0.107705712348E+04 -0.10359E-03 -0.11154E-03 1632 0.167E-02 0.293E-03
RMM: 15 -0.107705722960E+04 -0.10612E-03 -0.11590E-03 1688 0.176E-02 0.335E-03
RMM: 16 -0.107705732770E+04 -0.98099E-04 -0.10559E-03 1565 0.152E-02 0.355E-03
RMM: 17 -0.107705742480E+04 -0.97106E-04 -0.10716E-03 1606 0.170E-02 0.381E-03
RMM: 18 -0.107705751496E+04 -0.90157E-04 -0.98261E-04 1556 0.165E-02
315 T= 643. E= -.10762801E+04 F= -.10770575E+04 E0= -.10770137E+04 EK= 0.12886E+02 SP= -.12E+02 SK= 0.38E-04
Information: wavefunction orthogonal band 658 0.8595
Information: wavefunction orthogonal band 659 0.8733
Information: wavefunction orthogonal band 660 0.8910
Information: wavefunction orthogonal band 661 0.8617
Information: wavefunction orthogonal band 662 0.8687
Information: wavefunction orthogonal band 663 0.8762
Information: wavefunction orthogonal band 664 0.8767
Information: wavefunction orthogonal band 665 0.8714
Information: wavefunction orthogonal band 666 0.8778
Information: wavefunction orthogonal band 667 0.8807
Information: wavefunction orthogonal band 668 0.8747
Information: wavefunction orthogonal band 669 0.8896
Information: wavefunction orthogonal band 670 0.8851
Information: wavefunction orthogonal band 671 0.8869
Information: wavefunction orthogonal band 672 0.8892
Information: wavefunction orthogonal band 673 0.8923
Information: wavefunction orthogonal band 675 0.8977
Information: wavefunction orthogonal band 676 0.8945
Information: wavefunction orthogonal band 678 0.8923
Information: wavefunction orthogonal band 679 0.8888
Information: wavefunction orthogonal band 680 0.8986
Information: wavefunction orthogonal band 685 0.8940
Information: wavefunction orthogonal band 687 0.8938
Information: wavefunction orthogonal band 688 0.8991
Information: wavefunction orthogonal band 689 0.8998
Information: wavefunction orthogonal band 690 0.8991
Information: wavefunction orthogonal band 691 0.8975
Information: wavefunction orthogonal band 693 0.8997
Information: wavefunction orthogonal band 777 0.8978
Information: wavefunction orthogonal band 778 0.8951
Information: wavefunction orthogonal band 779 0.8975
Information: wavefunction orthogonal band 780 0.8788
Information: wavefunction orthogonal band 654 0.8829
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107696312161E+04 0.94303E-01 -0.12832E+00 3427 0.115E+00 0.378E-01
RMM: 2 -0.107696868345E+04 -0.55618E-02 -0.87794E-02 4185 0.322E-01 0.281E-01
RMM: 3 -0.107696940652E+04 -0.72307E-03 -0.19921E-02 4149 0.118E-01 0.157E-01
RMM: 4 -0.107696987752E+04 -0.47100E-03 -0.67092E-03 3697 0.547E-02 0.834E-02
RMM: 5 -0.107696987805E+04 -0.53021E-06 -0.29427E-03 2885 0.265E-02 0.509E-02
RMM: 6 -0.107697004922E+04 -0.17117E-03 -0.23034E-03 2609 0.181E-02 0.200E-02
RMM: 7 -0.107697024725E+04 -0.19803E-03 -0.20613E-03 2028 0.125E-02 0.102E-02
RMM: 8 -0.107697043619E+04 -0.18895E-03 -0.19301E-03 2025 0.114E-02 0.790E-03
RMM: 9 -0.107697062388E+04 -0.18768E-03 -0.19238E-03 1967 0.122E-02 0.548E-03
RMM: 10 -0.107697080795E+04 -0.18407E-03 -0.18985E-03 2133 0.143E-02 0.229E-03
RMM: 11 -0.107697098842E+04 -0.18048E-03 -0.18505E-03 1938 0.126E-02 0.190E-03
RMM: 12 -0.107697116512E+04 -0.17669E-03 -0.18258E-03 1999 0.137E-02 0.209E-03
RMM: 13 -0.107697133746E+04 -0.17234E-03 -0.17676E-03 1621 0.125E-02 0.354E-03
RMM: 14 -0.107697150677E+04 -0.16931E-03 -0.17540E-03 1607 0.150E-02 0.362E-03
RMM: 15 -0.107697167507E+04 -0.16830E-03 -0.17552E-03 1631 0.159E-02 0.385E-03
RMM: 16 -0.107697184045E+04 -0.16538E-03 -0.17283E-03 1642 0.161E-02 0.400E-03
RMM: 17 -0.107697200284E+04 -0.16239E-03 -0.16893E-03 1540 0.154E-02 0.460E-03
RMM: 18 -0.107697216517E+04 -0.16233E-03 -0.17094E-03 1637 0.174E-02 0.558E-03
RMM: 19 -0.107697232517E+04 -0.16000E-03 -0.16838E-03 1533 0.157E-02 0.642E-03
RMM: 20 -0.107697247883E+04 -0.15366E-03 -0.16399E-03 1503 0.160E-02 0.736E-03
RMM: 21 -0.107697263379E+04 -0.15496E-03 -0.16229E-03 1542 0.162E-02 0.818E-03
RMM: 22 -0.107697278550E+04 -0.15171E-03 -0.15814E-03 1499 0.153E-02 0.910E-03
RMM: 23 -0.107697293484E+04 -0.14934E-03 -0.15624E-03 1462 0.157E-02 0.100E-02
RMM: 24 -0.107697308431E+04 -0.14947E-03 -0.15727E-03 1575 0.168E-02 0.109E-02
RMM: 25 -0.107697322873E+04 -0.14442E-03 -0.15117E-03 1437 0.152E-02 0.119E-02
RMM: 26 -0.107697337360E+04 -0.14488E-03 -0.15272E-03 1539 0.169E-02 0.128E-02
RMM: 27 -0.107697351523E+04 -0.14162E-03 -0.14918E-03 1485 0.161E-02 0.137E-02
RMM: 28 -0.107697365484E+04 -0.13961E-03 -0.14790E-03 1501 0.167E-02 0.146E-02
RMM: 29 -0.107697379257E+04 -0.13773E-03 -0.14505E-03 1516 0.167E-02 0.154E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 30 -0.107697393020E+04 -0.13763E-03 -0.14618E-03 1549 0.173E-02 0.163E-02
RMM: 31 -0.107697406369E+04 -0.13349E-03 -0.14076E-03 1461 0.157E-02 0.172E-02
RMM: 32 -0.107697419599E+04 -0.13230E-03 -0.14012E-03 1521 0.168E-02 0.180E-02
RMM: 33 -0.107697432779E+04 -0.13180E-03 -0.13979E-03 1537 0.169E-02 0.188E-02
RMM: 34 -0.107697445628E+04 -0.12849E-03 -0.13563E-03 1488 0.158E-02 0.197E-02
RMM: 35 -0.107697458332E+04 -0.12703E-03 -0.13389E-03 1479 0.157E-02 0.204E-02
RMM: 36 -0.107697470935E+04 -0.12603E-03 -0.13391E-03 1526 0.164E-02 0.212E-02
RMM: 37 -0.107697483240E+04 -0.12306E-03 -0.13083E-03 1430 0.154E-02 0.220E-02
RMM: 38 -0.107697495235E+04 -0.11995E-03 -0.12874E-03 1495 0.166E-02 0.228E-02
RMM: 39 -0.107697507189E+04 -0.11954E-03 -0.12716E-03 1465 0.167E-02 0.235E-02
RMM: 40 -0.107697519072E+04 -0.11883E-03 -0.12719E-03 1522 0.170E-02 0.243E-02
RMM: 41 -0.107697530600E+04 -0.11528E-03 -0.12210E-03 1442 0.156E-02 0.250E-02
RMM: 42 -0.107697542092E+04 -0.11492E-03 -0.12267E-03 1509 0.166E-02 0.257E-02
RMM: 43 -0.107697553413E+04 -0.11320E-03 -0.12057E-03 1481 0.162E-02 0.264E-02
RMM: 44 -0.107697564463E+04 -0.11051E-03 -0.11779E-03 1441 0.156E-02 0.271E-02
RMM: 45 -0.107697575452E+04 -0.10989E-03 -0.11689E-03 1491 0.158E-02 0.278E-02
RMM: 46 -0.107697586136E+04 -0.10684E-03 -0.11372E-03 1431 0.154E-02 0.285E-02
RMM: 47 -0.107697596721E+04 -0.10585E-03 -0.11331E-03 1449 0.160E-02 0.292E-02
RMM: 48 -0.107697607269E+04 -0.10548E-03 -0.11342E-03 1492 0.163E-02 0.298E-02
RMM: 49 -0.107697617502E+04 -0.10233E-03 -0.10935E-03 1441 0.153E-02 0.305E-02
RMM: 50 -0.107697627556E+04 -0.10054E-03 -0.10784E-03 1441 0.157E-02 0.311E-02
RMM: 51 -0.107697637581E+04 -0.10025E-03 -0.10772E-03 1452 0.162E-02 0.318E-02
RMM: 52 -0.107697647391E+04 -0.98103E-04 -0.10520E-03 1444 0.156E-02 0.324E-02
RMM: 53 -0.107697657060E+04 -0.96682E-04 -0.10373E-03 1448 0.154E-02 0.330E-02
RMM: 54 -0.107697666574E+04 -0.95140E-04 -0.10190E-03 1422 0.153E-02 0.336E-02
RMM: 55 -0.107697675892E+04 -0.93189E-04 -0.10028E-03 1435 0.153E-02 0.341E-02
RMM: 56 -0.107697685107E+04 -0.92148E-04 -0.99205E-04 1415 0.153E-02
316 T= 640. E= -.10762736E+04 F= -.10769769E+04 E0= -.10769332E+04 EK= 0.12830E+02 SP= -.12E+02 SK= 0.18E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107710518865E+04 -0.12843E+00 -0.97705E-01 3414 0.103E+00 0.300E-01
RMM: 2 -0.107710967468E+04 -0.44860E-02 -0.69078E-02 4184 0.289E-01 0.226E-01
RMM: 3 -0.107711052643E+04 -0.85175E-03 -0.15043E-02 4176 0.104E-01 0.166E-01
RMM: 4 -0.107711068796E+04 -0.16153E-03 -0.46075E-03 3456 0.481E-02 0.728E-02
RMM: 5 -0.107711083737E+04 -0.14941E-03 -0.26426E-03 3190 0.276E-02 0.517E-02
RMM: 6 -0.107711081787E+04 0.19501E-04 -0.13300E-03 2230 0.158E-02 0.267E-02
RMM: 7 -0.107711094896E+04 -0.13110E-03 -0.14589E-03 2344 0.149E-02 0.108E-02
RMM: 8 -0.107711105344E+04 -0.10447E-03 -0.11152E-03 1966 0.105E-02 0.681E-03
RMM: 9 -0.107711116068E+04 -0.10725E-03 -0.11265E-03 1839 0.112E-02 0.444E-03
RMM: 10 -0.107711126901E+04 -0.10833E-03 -0.11577E-03 2228 0.167E-02 0.417E-03
RMM: 11 -0.107711137266E+04 -0.10365E-03 -0.10826E-03 1824 0.111E-02 0.306E-03
RMM: 12 -0.107711147003E+04 -0.97377E-04 -0.10387E-03 1974 0.133E-02 0.177E-03
RMM: 13 -0.107711156761E+04 -0.97576E-04 -0.10386E-03 1603 0.130E-02 0.193E-03
RMM: 14 -0.107711165986E+04 -0.92245E-04 -0.99623E-04 1576 0.155E-02
317 T= 649. E= -.10762883E+04 F= -.10771117E+04 E0= -.10770684E+04 EK= 0.12997E+02 SP= -.12E+02 SK= 0.60E-02
Information: wavefunction orthogonal band 658 0.8902
Information: wavefunction orthogonal band 661 0.8992
Information: wavefunction orthogonal band 666 0.8988
Information: wavefunction orthogonal band 775 0.8908
Information: wavefunction orthogonal band 655 0.8958
Information: wavefunction orthogonal band 657 0.8935
Information: wavefunction orthogonal band 658 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107722539652E+04 -0.11383E+00 -0.96640E-01 3401 0.102E+00 0.314E-01
RMM: 2 -0.107722988426E+04 -0.44877E-02 -0.69424E-02 4183 0.281E-01 0.236E-01
RMM: 3 -0.107723097950E+04 -0.10952E-02 -0.17489E-02 4209 0.104E-01 0.195E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 4 -0.107723097454E+04 0.49606E-05 -0.55890E-03 3519 0.449E-02 0.116E-01
RMM: 5 -0.107723121154E+04 -0.23700E-03 -0.41875E-03 3090 0.316E-02 0.476E-02
RMM: 6 -0.107723139042E+04 -0.17888E-03 -0.26769E-03 2511 0.178E-02 0.321E-02
RMM: 7 -0.107723159743E+04 -0.20701E-03 -0.24257E-03 2007 0.119E-02 0.198E-02
RMM: 8 -0.107723182195E+04 -0.22453E-03 -0.23428E-03 2142 0.121E-02 0.759E-03
RMM: 9 -0.107723203791E+04 -0.21596E-03 -0.22056E-03 1836 0.914E-03 0.457E-03
RMM: 10 -0.107723224679E+04 -0.20888E-03 -0.21234E-03 1850 0.107E-02 0.383E-03
RMM: 11 -0.107723245190E+04 -0.20511E-03 -0.20974E-03 1887 0.119E-02 0.187E-03
RMM: 12 -0.107723265012E+04 -0.19822E-03 -0.20447E-03 1894 0.131E-02 0.155E-03
RMM: 13 -0.107723284231E+04 -0.19219E-03 -0.19801E-03 1610 0.122E-02 0.225E-03
RMM: 14 -0.107723302904E+04 -0.18673E-03 -0.19278E-03 1490 0.138E-02 0.336E-03
RMM: 15 -0.107723321208E+04 -0.18304E-03 -0.19245E-03 1519 0.161E-02 0.400E-03
RMM: 16 -0.107723339118E+04 -0.17910E-03 -0.18671E-03 1535 0.163E-02 0.483E-03
RMM: 17 -0.107723356787E+04 -0.17668E-03 -0.18413E-03 1534 0.163E-02 0.559E-03
RMM: 18 -0.107723373903E+04 -0.17117E-03 -0.17770E-03 1495 0.161E-02 0.631E-03
RMM: 19 -0.107723390929E+04 -0.17026E-03 -0.17842E-03 1542 0.172E-02 0.710E-03
RMM: 20 -0.107723407372E+04 -0.16443E-03 -0.17113E-03 1465 0.157E-02 0.782E-03
RMM: 21 -0.107723423625E+04 -0.16252E-03 -0.17048E-03 1535 0.167E-02 0.854E-03
RMM: 22 -0.107723439500E+04 -0.15875E-03 -0.16559E-03 1480 0.158E-02 0.929E-03
RMM: 23 -0.107723455214E+04 -0.15715E-03 -0.16458E-03 1535 0.164E-02 0.100E-02
RMM: 24 -0.107723470472E+04 -0.15258E-03 -0.15973E-03 1451 0.155E-02 0.107E-02
RMM: 25 -0.107723485549E+04 -0.15077E-03 -0.15848E-03 1526 0.165E-02 0.114E-02
RMM: 26 -0.107723500346E+04 -0.14797E-03 -0.15557E-03 1505 0.163E-02 0.121E-02
RMM: 27 -0.107723514885E+04 -0.14539E-03 -0.15321E-03 1505 0.165E-02 0.128E-02
RMM: 28 -0.107723529158E+04 -0.14273E-03 -0.15061E-03 1493 0.167E-02 0.134E-02
RMM: 29 -0.107723543238E+04 -0.14080E-03 -0.14856E-03 1477 0.167E-02 0.141E-02
RMM: 30 -0.107723557077E+04 -0.13839E-03 -0.14608E-03 1478 0.169E-02 0.148E-02
RMM: 31 -0.107723570739E+04 -0.13662E-03 -0.14467E-03 1535 0.171E-02 0.154E-02
RMM: 32 -0.107723584273E+04 -0.13534E-03 -0.14333E-03 1520 0.165E-02 0.161E-02
RMM: 33 -0.107723597406E+04 -0.13132E-03 -0.13825E-03 1451 0.154E-02 0.167E-02
RMM: 34 -0.107723610439E+04 -0.13034E-03 -0.13806E-03 1492 0.164E-02 0.173E-02
RMM: 35 -0.107723623288E+04 -0.12849E-03 -0.13594E-03 1496 0.163E-02 0.179E-02
RMM: 36 -0.107723635970E+04 -0.12682E-03 -0.13418E-03 1491 0.157E-02 0.185E-02
RMM: 37 -0.107723648447E+04 -0.12477E-03 -0.13164E-03 1483 0.153E-02 0.191E-02
RMM: 38 -0.107723660631E+04 -0.12184E-03 -0.12880E-03 1402 0.152E-02 0.197E-02
RMM: 39 -0.107723672786E+04 -0.12155E-03 -0.12915E-03 1487 0.163E-02 0.203E-02
RMM: 40 -0.107723684666E+04 -0.11879E-03 -0.12593E-03 1424 0.156E-02 0.209E-02
RMM: 41 -0.107723696438E+04 -0.11772E-03 -0.12527E-03 1445 0.162E-02 0.215E-02
RMM: 42 -0.107723708093E+04 -0.11655E-03 -0.12491E-03 1498 0.166E-02 0.220E-02
RMM: 43 -0.107723719601E+04 -0.11508E-03 -0.12335E-03 1471 0.160E-02 0.226E-02
RMM: 44 -0.107723731026E+04 -0.11425E-03 -0.12310E-03 1445 0.157E-02 0.232E-02
RMM: 45 -0.107723741881E+04 -0.10856E-03 -0.11911E-03 1438 0.157E-02 0.237E-02
RMM: 46 -0.107723752893E+04 -0.11011E-03 -0.11729E-03 1436 0.156E-02 0.243E-02
RMM: 47 -0.107723763737E+04 -0.10844E-03 -0.11543E-03 1413 0.152E-02 0.249E-02
RMM: 48 -0.107723774385E+04 -0.10648E-03 -0.11424E-03 1424 0.156E-02 0.254E-02
RMM: 49 -0.107723784875E+04 -0.10490E-03 -0.11232E-03 1413 0.155E-02 0.259E-02
RMM: 50 -0.107723795276E+04 -0.10401E-03 -0.11137E-03 1443 0.160E-02 0.264E-02
RMM: 51 -0.107723805610E+04 -0.10334E-03 -0.11067E-03 1445 0.158E-02 0.270E-02
RMM: 52 -0.107723815663E+04 -0.10053E-03 -0.10785E-03 1396 0.149E-02 0.274E-02
RMM: 53 -0.107723825609E+04 -0.99456E-04 -0.10711E-03 1424 0.154E-02 0.278E-02
RMM: 54 -0.107723835430E+04 -0.98210E-04 -0.10622E-03 1400 0.155E-02 0.281E-02
RMM: 55 -0.107723845059E+04 -0.96290E-04 -0.10481E-03 1464 0.155E-02 0.284E-02
RMM: 56 -0.107723854532E+04 -0.94732E-04 -0.10320E-03 1450 0.155E-02 0.286E-02
RMM: 57 -0.107723863942E+04 -0.94104E-04 -0.10248E-03 1466 0.153E-02 0.288E-02
RMM: 58 -0.107723873274E+04 -0.93314E-04 -0.99633E-04 1406 0.147E-02
318 T= 658. E= -.10763008E+04 F= -.10772387E+04 E0= -.10771944E+04 EK= 0.13184E+02 SP= -.12E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 655 0.8871
Information: wavefunction orthogonal band 656 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107717166019E+04 0.66979E-01 -0.86905E-01 3422 0.981E-01 0.269E-01
RMM: 2 -0.107717602043E+04 -0.43602E-02 -0.60901E-02 4204 0.267E-01 0.204E-01
RMM: 3 -0.107717707932E+04 -0.10589E-02 -0.15696E-02 4181 0.980E-02 0.187E-01
RMM: 4 -0.107717683225E+04 0.24707E-03 -0.38761E-03 3527 0.409E-02 0.120E-01
RMM: 5 -0.107717707670E+04 -0.24445E-03 -0.39414E-03 3071 0.324E-02 0.458E-02
RMM: 6 -0.107717719181E+04 -0.11511E-03 -0.20046E-03 2793 0.190E-02 0.334E-02
RMM: 7 -0.107717732836E+04 -0.13655E-03 -0.18147E-03 1954 0.111E-02 0.200E-02
RMM: 8 -0.107717748511E+04 -0.15675E-03 -0.17105E-03 2241 0.127E-02 0.107E-02
RMM: 9 -0.107717763897E+04 -0.15386E-03 -0.16230E-03 1778 0.872E-03 0.527E-03
RMM: 10 -0.107717777949E+04 -0.14052E-03 -0.14499E-03 1861 0.104E-02 0.371E-03
RMM: 11 -0.107717792861E+04 -0.14912E-03 -0.15387E-03 2009 0.127E-02 0.311E-03
RMM: 12 -0.107717806285E+04 -0.13425E-03 -0.14079E-03 1856 0.127E-02 0.196E-03
RMM: 13 -0.107717819735E+04 -0.13450E-03 -0.14055E-03 1556 0.121E-02 0.200E-03
RMM: 14 -0.107717832402E+04 -0.12667E-03 -0.13481E-03 1569 0.151E-02 0.270E-03
RMM: 15 -0.107717845175E+04 -0.12773E-03 -0.13583E-03 1550 0.156E-02 0.301E-03
RMM: 16 -0.107717857221E+04 -0.12046E-03 -0.12828E-03 1574 0.166E-02 0.355E-03
RMM: 17 -0.107717869396E+04 -0.12175E-03 -0.12918E-03 1545 0.163E-02 0.424E-03
RMM: 18 -0.107717880810E+04 -0.11414E-03 -0.12132E-03 1508 0.163E-02 0.461E-03
RMM: 19 -0.107717892257E+04 -0.11447E-03 -0.12256E-03 1519 0.167E-02 0.499E-03
RMM: 20 -0.107717903016E+04 -0.10759E-03 -0.11501E-03 1495 0.165E-02 0.542E-03
RMM: 21 -0.107717913936E+04 -0.10920E-03 -0.11747E-03 1553 0.172E-02 0.595E-03
RMM: 22 -0.107717924215E+04 -0.10279E-03 -0.10973E-03 1468 0.156E-02 0.648E-03
RMM: 23 -0.107717934425E+04 -0.10210E-03 -0.10963E-03 1501 0.161E-02 0.696E-03
RMM: 24 -0.107717944144E+04 -0.97187E-04 -0.10450E-03 1458 0.160E-02 0.743E-03
RMM: 25 -0.107717953964E+04 -0.98207E-04 -0.10665E-03 1548 0.170E-02 0.788E-03
RMM: 26 -0.107717963319E+04 -0.93546E-04 -0.10148E-03 1513 0.159E-02 0.832E-03
RMM: 27 -0.107717972401E+04 -0.90824E-04 -0.98151E-04 1452 0.155E-02
319 T= 660. E= -.10763013E+04 F= -.10771797E+04 E0= -.10771344E+04 EK= 0.13218E+02 SP= -.12E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 658 0.8628
Information: wavefunction orthogonal band 659 0.8690
Information: wavefunction orthogonal band 660 0.8722
Information: wavefunction orthogonal band 661 0.8732
Information: wavefunction orthogonal band 662 0.8803
Information: wavefunction orthogonal band 663 0.8899
Information: wavefunction orthogonal band 664 0.8713
Information: wavefunction orthogonal band 665 0.8795
Information: wavefunction orthogonal band 666 0.8831
Information: wavefunction orthogonal band 667 0.8827
Information: wavefunction orthogonal band 668 0.8868
Information: wavefunction orthogonal band 669 0.8863
Information: wavefunction orthogonal band 670 0.8957
Information: wavefunction orthogonal band 671 0.8928
Information: wavefunction orthogonal band 672 0.8916
Information: wavefunction orthogonal band 673 0.8891
Information: wavefunction orthogonal band 674 0.8885
Information: wavefunction orthogonal band 675 0.8971
Information: wavefunction orthogonal band 677 0.8981
Information: wavefunction orthogonal band 679 0.8970
Information: wavefunction orthogonal band 774 0.8947
Information: wavefunction orthogonal band 659 0.8827
Information: wavefunction orthogonal band 660 0.8889
Information: wavefunction orthogonal band 661 0.8753
Information: wavefunction orthogonal band 662 0.8870
Information: wavefunction orthogonal band 663 0.8816
Information: wavefunction orthogonal band 664 0.8925
Information: wavefunction orthogonal band 665 0.8877
Information: wavefunction orthogonal band 666 0.8964
Information: wavefunction orthogonal band 667 0.8960
Information: wavefunction orthogonal band 668 0.8951
Information: wavefunction orthogonal band 671 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107693885783E+04 0.24078E+00 -0.84880E-01 3439 0.962E-01 0.276E-01
RMM: 2 -0.107694311231E+04 -0.42545E-02 -0.62253E-02 4206 0.269E-01 0.206E-01
RMM: 3 -0.107694426957E+04 -0.11573E-02 -0.16290E-02 4181 0.993E-02 0.182E-01
RMM: 4 -0.107694413475E+04 0.13482E-03 -0.45552E-03 3549 0.425E-02 0.111E-01
RMM: 5 -0.107694437824E+04 -0.24349E-03 -0.35874E-03 3079 0.299E-02 0.406E-02
RMM: 6 -0.107694454351E+04 -0.16527E-03 -0.24361E-03 2602 0.177E-02 0.259E-02
RMM: 7 -0.107694472371E+04 -0.18020E-03 -0.21100E-03 1959 0.111E-02 0.149E-02
RMM: 8 -0.107694491977E+04 -0.19606E-03 -0.20559E-03 2125 0.122E-02 0.612E-03
RMM: 9 -0.107694511021E+04 -0.19044E-03 -0.19408E-03 1848 0.952E-03 0.421E-03
RMM: 10 -0.107694528974E+04 -0.17954E-03 -0.18322E-03 1851 0.108E-02 0.260E-03
RMM: 11 -0.107694546874E+04 -0.17899E-03 -0.18441E-03 2054 0.143E-02 0.204E-03
RMM: 12 -0.107694564106E+04 -0.17232E-03 -0.17963E-03 1915 0.143E-02 0.175E-03
RMM: 13 -0.107694580486E+04 -0.16380E-03 -0.16874E-03 1506 0.114E-02 0.208E-03
RMM: 14 -0.107694596400E+04 -0.15914E-03 -0.16634E-03 1558 0.152E-02 0.296E-03
RMM: 15 -0.107694611890E+04 -0.15489E-03 -0.16325E-03 1539 0.166E-02 0.356E-03
RMM: 16 -0.107694627315E+04 -0.15425E-03 -0.16312E-03 1657 0.179E-02 0.425E-03
RMM: 17 -0.107694642113E+04 -0.14799E-03 -0.15500E-03 1520 0.157E-02 0.496E-03
RMM: 18 -0.107694656453E+04 -0.14340E-03 -0.15048E-03 1521 0.160E-02 0.558E-03
RMM: 19 -0.107694670457E+04 -0.14004E-03 -0.14785E-03 1525 0.168E-02 0.624E-03
RMM: 20 -0.107694684065E+04 -0.13608E-03 -0.14411E-03 1532 0.168E-02 0.682E-03
RMM: 21 -0.107694697355E+04 -0.13290E-03 -0.14117E-03 1543 0.170E-02 0.740E-03
RMM: 22 -0.107694710206E+04 -0.12851E-03 -0.13585E-03 1500 0.162E-02 0.802E-03
RMM: 23 -0.107694722775E+04 -0.12569E-03 -0.13354E-03 1517 0.166E-02 0.861E-03
RMM: 24 -0.107694734980E+04 -0.12205E-03 -0.12977E-03 1522 0.166E-02 0.920E-03
RMM: 25 -0.107694747017E+04 -0.12037E-03 -0.12892E-03 1572 0.170E-02 0.974E-03
RMM: 26 -0.107694758562E+04 -0.11545E-03 -0.12342E-03 1524 0.161E-02 0.103E-02
RMM: 27 -0.107694769788E+04 -0.11226E-03 -0.11989E-03 1514 0.165E-02 0.108E-02
RMM: 28 -0.107694780753E+04 -0.10965E-03 -0.11840E-03 1540 0.177E-02 0.114E-02
RMM: 29 -0.107694791636E+04 -0.10883E-03 -0.11745E-03 1554 0.177E-02 0.119E-02
RMM: 30 -0.107694801944E+04 -0.10308E-03 -0.11049E-03 1459 0.161E-02 0.124E-02
RMM: 31 -0.107694812269E+04 -0.10326E-03 -0.11204E-03 1551 0.178E-02 0.129E-02
RMM: 32 -0.107694822226E+04 -0.99564E-04 -0.10732E-03 1475 0.166E-02 0.133E-02
RMM: 33 -0.107694832010E+04 -0.97838E-04 -0.10579E-03 1520 0.166E-02 0.138E-02
RMM: 34 -0.107694841559E+04 -0.95498E-04 -0.10289E-03 1466 0.157E-02 0.143E-02
RMM: 35 -0.107694850831E+04 -0.92716E-04 -0.10037E-03 1472 0.156E-02 0.147E-02
RMM: 36 -0.107694859871E+04 -0.90400E-04 -0.97896E-04 1438 0.156E-02
320 T= 655. E= -.10762860E+04 F= -.10769486E+04 E0= -.10769031E+04 EK= 0.13116E+02 SP= -.12E+02 SK= 0.26E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107673667157E+04 0.21184E+00 -0.90101E-01 3428 0.984E-01 0.275E-01
RMM: 2 -0.107674122707E+04 -0.45555E-02 -0.64177E-02 4194 0.275E-01 0.209E-01
RMM: 3 -0.107674209554E+04 -0.86847E-03 -0.14067E-02 4137 0.983E-02 0.149E-01
RMM: 4 -0.107674243183E+04 -0.33629E-03 -0.50848E-03 3517 0.455E-02 0.935E-02
RMM: 5 -0.107674238544E+04 0.46389E-04 -0.27286E-03 3038 0.267E-02 0.398E-02
RMM: 6 -0.107674252667E+04 -0.14123E-03 -0.18274E-03 2283 0.155E-02 0.262E-02
RMM: 7 -0.107674267417E+04 -0.14750E-03 -0.16970E-03 1998 0.116E-02 0.141E-02
RMM: 8 -0.107674282286E+04 -0.14869E-03 -0.15280E-03 2020 0.111E-02 0.457E-03
RMM: 9 -0.107674297436E+04 -0.15150E-03 -0.15379E-03 1878 0.107E-02 0.332E-03
RMM: 10 -0.107674311670E+04 -0.14234E-03 -0.14730E-03 1985 0.136E-02 0.201E-03
RMM: 11 -0.107674326132E+04 -0.14462E-03 -0.14876E-03 1947 0.128E-02 0.141E-03
RMM: 12 -0.107674339572E+04 -0.13440E-03 -0.13976E-03 1855 0.131E-02 0.143E-03
RMM: 13 -0.107674352986E+04 -0.13414E-03 -0.14026E-03 1671 0.133E-02 0.187E-03
RMM: 14 -0.107674365618E+04 -0.12632E-03 -0.13288E-03 1502 0.144E-02 0.334E-03
RMM: 15 -0.107674378579E+04 -0.12961E-03 -0.13777E-03 1628 0.165E-02 0.342E-03
RMM: 16 -0.107674390656E+04 -0.12078E-03 -0.12809E-03 1523 0.153E-02 0.408E-03
RMM: 17 -0.107674402940E+04 -0.12284E-03 -0.13029E-03 1568 0.163E-02 0.460E-03
RMM: 18 -0.107674414747E+04 -0.11807E-03 -0.12521E-03 1536 0.165E-02 0.558E-03
RMM: 19 -0.107674426518E+04 -0.11770E-03 -0.12540E-03 1529 0.160E-02 0.624E-03
RMM: 20 -0.107674437705E+04 -0.11187E-03 -0.11978E-03 1528 0.158E-02 0.698E-03
RMM: 21 -0.107674448966E+04 -0.11261E-03 -0.11999E-03 1532 0.160E-02 0.761E-03
RMM: 22 -0.107674459846E+04 -0.10879E-03 -0.11641E-03 1556 0.160E-02 0.841E-03
RMM: 23 -0.107674470556E+04 -0.10711E-03 -0.11432E-03 1473 0.154E-02 0.907E-03
RMM: 24 -0.107674480969E+04 -0.10413E-03 -0.11198E-03 1541 0.166E-02 0.988E-03
RMM: 25 -0.107674491339E+04 -0.10370E-03 -0.11150E-03 1565 0.165E-02 0.105E-02
RMM: 26 -0.107674501472E+04 -0.10134E-03 -0.10923E-03 1549 0.164E-02 0.112E-02
RMM: 27 -0.107674511332E+04 -0.98597E-04 -0.10538E-03 1459 0.154E-02 0.119E-02
RMM: 28 -0.107674521019E+04 -0.96868E-04 -0.10506E-03 1542 0.166E-02 0.125E-02
RMM: 29 -0.107674530639E+04 -0.96196E-04 -0.10389E-03 1499 0.162E-02 0.132E-02
RMM: 30 -0.107674539875E+04 -0.92369E-04 -0.99705E-04 1463 0.156E-02
321 T= 652. E= -.10762744E+04 F= -.10767454E+04 E0= -.10767008E+04 EK= 0.13059E+02 SP= -.13E+02 SK= 0.36E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107671370758E+04 0.31599E-01 -0.90363E-01 3437 0.980E-01 0.266E-01
RMM: 2 -0.107671848706E+04 -0.47795E-02 -0.65555E-02 4194 0.277E-01 0.207E-01
RMM: 3 -0.107671908185E+04 -0.59480E-03 -0.12358E-02 4000 0.982E-02 0.160E-01
RMM: 4 -0.107671921979E+04 -0.13794E-03 -0.47108E-03 3538 0.472E-02 0.100E-01
RMM: 5 -0.107671920120E+04 0.18586E-04 -0.24278E-03 3085 0.291E-02 0.465E-02
RMM: 6 -0.107671927473E+04 -0.73521E-04 -0.12846E-03 2386 0.159E-02 0.331E-02
RMM: 7 -0.107671936807E+04 -0.93346E-04 -0.11360E-03 2036 0.119E-02 0.173E-02
RMM: 8 -0.107671946285E+04 -0.94775E-04 -0.10105E-03 1998 0.108E-02 0.572E-03
RMM: 9 -0.107671955680E+04 -0.93953E-04 -0.98188E-04 1858 0.108E-02
322 T= 658. E= -.10762761E+04 F= -.10767196E+04 E0= -.10766774E+04 EK= 0.13191E+02 SP= -.13E+02 SK= 0.47E-01
Information: wavefunction orthogonal band 659 0.8935
Information: wavefunction orthogonal band 660 0.8747
Information: wavefunction orthogonal band 661 0.8917
Information: wavefunction orthogonal band 662 0.8977
Information: wavefunction orthogonal band 663 0.8841
Information: wavefunction orthogonal band 664 0.8873
Information: wavefunction orthogonal band 665 0.8924
Information: wavefunction orthogonal band 666 0.8771
Information: wavefunction orthogonal band 667 0.8854
Information: wavefunction orthogonal band 668 0.8836
Information: wavefunction orthogonal band 669 0.8917
Information: wavefunction orthogonal band 670 0.8902
Information: wavefunction orthogonal band 671 0.8826
Information: wavefunction orthogonal band 672 0.8922
Information: wavefunction orthogonal band 673 0.8849
Information: wavefunction orthogonal band 674 0.8877
Information: wavefunction orthogonal band 676 0.8913
Information: wavefunction orthogonal band 677 0.8926
Information: wavefunction orthogonal band 678 0.8882
Information: wavefunction orthogonal band 679 0.8778
Information: wavefunction orthogonal band 680 0.8953
Information: wavefunction orthogonal band 681 0.8906
Information: wavefunction orthogonal band 682 0.8964
Information: wavefunction orthogonal band 683 0.8954
Information: wavefunction orthogonal band 684 0.8870
Information: wavefunction orthogonal band 685 0.8866
Information: wavefunction orthogonal band 686 0.8865
Information: wavefunction orthogonal band 687 0.8870
Information: wavefunction orthogonal band 688 0.8907
Information: wavefunction orthogonal band 689 0.8952
Information: wavefunction orthogonal band 690 0.8935
Information: wavefunction orthogonal band 691 0.8961
Information: wavefunction orthogonal band 692 0.8926
Information: wavefunction orthogonal band 693 0.8989
Information: wavefunction orthogonal band 694 0.8962
Information: wavefunction orthogonal band 695 0.8936
Information: wavefunction orthogonal band 696 0.8984
Information: wavefunction orthogonal band 697 0.8924
Information: wavefunction orthogonal band 698 0.8971
Information: wavefunction orthogonal band 699 0.8923
Information: wavefunction orthogonal band 701 0.8963
Information: wavefunction orthogonal band 702 0.8971
Information: wavefunction orthogonal band 703 0.8946
Information: wavefunction orthogonal band 705 0.8986
Information: wavefunction orthogonal band 706 0.8999
Information: wavefunction orthogonal band 710 0.8979
Information: wavefunction orthogonal band 654 0.8556
Information: wavefunction orthogonal band 655 0.8612
Information: wavefunction orthogonal band 656 0.8583
Information: wavefunction orthogonal band 657 0.8610
Information: wavefunction orthogonal band 658 0.8628
Information: wavefunction orthogonal band 659 0.8531
Information: wavefunction orthogonal band 660 0.8735
Information: wavefunction orthogonal band 661 0.8598
Information: wavefunction orthogonal band 662 0.8650
Information: wavefunction orthogonal band 663 0.8588
Information: wavefunction orthogonal band 664 0.8695
Information: wavefunction orthogonal band 665 0.8768
Information: wavefunction orthogonal band 666 0.8621
Information: wavefunction orthogonal band 667 0.8768
Information: wavefunction orthogonal band 668 0.8823
Information: wavefunction orthogonal band 669 0.8873
Information: wavefunction orthogonal band 670 0.8657
Information: wavefunction orthogonal band 671 0.8666
Information: wavefunction orthogonal band 672 0.8798
Information: wavefunction orthogonal band 673 0.8743
Information: wavefunction orthogonal band 674 0.8750
Information: wavefunction orthogonal band 675 0.8771
Information: wavefunction orthogonal band 676 0.8708
Information: wavefunction orthogonal band 677 0.8824
Information: wavefunction orthogonal band 678 0.8899
Information: wavefunction orthogonal band 679 0.8840
Information: wavefunction orthogonal band 680 0.8710
Information: wavefunction orthogonal band 681 0.8818
Information: wavefunction orthogonal band 682 0.8731
Information: wavefunction orthogonal band 683 0.8823
Information: wavefunction orthogonal band 684 0.8859
Information: wavefunction orthogonal band 685 0.8835
Information: wavefunction orthogonal band 686 0.8850
Information: wavefunction orthogonal band 687 0.8923
Information: wavefunction orthogonal band 688 0.8931
Information: wavefunction orthogonal band 690 0.8971
Information: wavefunction orthogonal band 691 0.8942
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107683456544E+04 -0.11510E+00 -0.10088E+00 3443 0.103E+00 0.296E-01
RMM: 2 -0.107683986407E+04 -0.52986E-02 -0.69751E-02 4159 0.289E-01 0.228E-01
RMM: 3 -0.107684044610E+04 -0.58203E-03 -0.13327E-02 3937 0.105E-01 0.138E-01
RMM: 4 -0.107684080848E+04 -0.36238E-03 -0.51916E-03 3482 0.509E-02 0.632E-02
RMM: 5 -0.107684083329E+04 -0.24802E-04 -0.20647E-03 3025 0.255E-02 0.457E-02
RMM: 6 -0.107684091085E+04 -0.77566E-04 -0.14120E-03 2249 0.162E-02 0.242E-02
RMM: 7 -0.107684102604E+04 -0.11518E-03 -0.12138E-03 2209 0.148E-02 0.992E-03
RMM: 8 -0.107684112821E+04 -0.10217E-03 -0.10938E-03 1898 0.993E-03 0.656E-03
RMM: 9 -0.107684121835E+04 -0.90146E-04 -0.94002E-04 1854 0.113E-02
323 T= 673. E= -.10762843E+04 F= -.10768412E+04 E0= -.10768022E+04 EK= 0.13487E+02 SP= -.13E+02 SK= 0.58E-01
Information: wavefunction orthogonal band 658 0.8839
Information: wavefunction orthogonal band 659 0.8834
Information: wavefunction orthogonal band 660 0.8954
Information: wavefunction orthogonal band 662 0.8846
Information: wavefunction orthogonal band 665 0.8831
Information: wavefunction orthogonal band 669 0.8961
Information: wavefunction orthogonal band 670 0.8891
Information: wavefunction orthogonal band 672 0.8990
Information: wavefunction orthogonal band 681 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107698411617E+04 -0.14299E+00 -0.11546E+00 3452 0.110E+00 0.322E-01
RMM: 2 -0.107698941336E+04 -0.52972E-02 -0.73439E-02 4174 0.306E-01 0.240E-01
RMM: 3 -0.107699002687E+04 -0.61351E-03 -0.14460E-02 3969 0.112E-01 0.128E-01
RMM: 4 -0.107699031142E+04 -0.28455E-03 -0.45577E-03 3585 0.506E-02 0.564E-02
RMM: 5 -0.107699043606E+04 -0.12463E-03 -0.17207E-03 2871 0.239E-02 0.423E-02
RMM: 6 -0.107699049661E+04 -0.60548E-04 -0.12604E-03 2136 0.162E-02 0.187E-02
RMM: 7 -0.107699059741E+04 -0.10081E-03 -0.11074E-03 2181 0.154E-02 0.825E-03
RMM: 8 -0.107699069943E+04 -0.10201E-03 -0.10485E-03 1937 0.104E-02 0.520E-03
RMM: 9 -0.107699078881E+04 -0.89380E-04 -0.92550E-04 1885 0.107E-02
324 T= 690. E= -.10762984E+04 F= -.10769908E+04 E0= -.10769535E+04 EK= 0.13823E+02 SP= -.13E+02 SK= 0.64E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107698119393E+04 0.95055E-02 -0.12852E+00 3406 0.116E+00 0.336E-01
RMM: 2 -0.107698682971E+04 -0.56358E-02 -0.82370E-02 4173 0.323E-01 0.258E-01
RMM: 3 -0.107698713357E+04 -0.30386E-03 -0.14647E-02 3968 0.115E-01 0.151E-01
RMM: 4 -0.107698765206E+04 -0.51849E-03 -0.59692E-03 3655 0.560E-02 0.903E-02
RMM: 5 -0.107698746362E+04 0.18844E-03 -0.18549E-03 3049 0.267E-02 0.569E-02
RMM: 6 -0.107698754779E+04 -0.84175E-04 -0.12873E-03 2615 0.184E-02 0.207E-02
RMM: 7 -0.107698763187E+04 -0.84079E-04 -0.92535E-04 1940 0.118E-02
325 T= 700. E= -.10763106E+04 F= -.10769876E+04 E0= -.10769509E+04 EK= 0.14019E+02 SP= -.13E+02 SK= 0.66E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107668132677E+04 0.30622E+00 -0.12763E+00 3404 0.117E+00 0.308E-01
RMM: 2 -0.107668789914E+04 -0.65724E-02 -0.85691E-02 4176 0.330E-01 0.237E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 3 -0.107668875970E+04 -0.86055E-03 -0.16602E-02 4020 0.115E-01 0.161E-01
RMM: 4 -0.107668893506E+04 -0.17537E-03 -0.58187E-03 3447 0.554E-02 0.445E-02
RMM: 5 -0.107668913375E+04 -0.19869E-03 -0.24198E-03 3185 0.273E-02 0.396E-02
RMM: 6 -0.107668925348E+04 -0.11973E-03 -0.17463E-03 2117 0.157E-02 0.277E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107668940991E+04 -0.15643E-03 -0.16551E-03 2448 0.161E-02 0.139E-02
RMM: 8 -0.107668954694E+04 -0.13703E-03 -0.15066E-03 1922 0.102E-02 0.784E-03
RMM: 9 -0.107668967616E+04 -0.12922E-03 -0.13237E-03 1869 0.101E-02 0.947E-03
RMM: 10 -0.107668981107E+04 -0.13491E-03 -0.13722E-03 1939 0.122E-02 0.788E-03
RMM: 11 -0.107668993296E+04 -0.12189E-03 -0.12962E-03 2004 0.143E-02 0.290E-03
RMM: 12 -0.107669005645E+04 -0.12349E-03 -0.12882E-03 1885 0.124E-02 0.209E-03
RMM: 13 -0.107669017036E+04 -0.11392E-03 -0.11996E-03 1759 0.137E-02 0.279E-03
RMM: 14 -0.107669028669E+04 -0.11632E-03 -0.12253E-03 1618 0.146E-02 0.312E-03
RMM: 15 -0.107669039688E+04 -0.11020E-03 -0.11803E-03 1665 0.164E-02 0.364E-03
RMM: 16 -0.107669050714E+04 -0.11025E-03 -0.11720E-03 1553 0.155E-02 0.428E-03
RMM: 17 -0.107669061174E+04 -0.10460E-03 -0.11253E-03 1624 0.165E-02 0.493E-03
RMM: 18 -0.107669071741E+04 -0.10568E-03 -0.11304E-03 1567 0.163E-02 0.553E-03
RMM: 19 -0.107669081895E+04 -0.10153E-03 -0.10903E-03 1586 0.164E-02 0.609E-03
RMM: 20 -0.107669091910E+04 -0.10016E-03 -0.10680E-03 1470 0.154E-02 0.674E-03
RMM: 21 -0.107669101597E+04 -0.96868E-04 -0.10475E-03 1578 0.166E-02 0.729E-03
RMM: 22 -0.107669111384E+04 -0.97868E-04 -0.10491E-03 1529 0.155E-02 0.793E-03
RMM: 23 -0.107669120750E+04 -0.93660E-04 -0.10093E-03 1519 0.151E-02 0.852E-03
RMM: 24 -0.107669129897E+04 -0.91466E-04 -0.98161E-04 1471 0.150E-02
326 T= 696. E= -.10762946E+04 F= -.10766913E+04 E0= -.10766539E+04 EK= 0.13953E+02 SP= -.14E+02 SK= 0.68E-01
Information: wavefunction orthogonal band 707 0.8962
Information: wavefunction orthogonal band 719 0.8914
Information: wavefunction orthogonal band 722 0.8839
Information: wavefunction orthogonal band 723 0.8993
Information: wavefunction orthogonal band 726 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107632457314E+04 0.36663E+00 -0.14701E+00 3387 0.122E+00 0.411E-01
RMM: 2 -0.107633076344E+04 -0.61903E-02 -0.95487E-02 4178 0.344E-01 0.300E-01
RMM: 3 -0.107633124064E+04 -0.47720E-03 -0.19470E-02 4101 0.125E-01 0.145E-01
RMM: 4 -0.107633170320E+04 -0.46256E-03 -0.53975E-03 3828 0.581E-02 0.911E-02
RMM: 5 -0.107633148484E+04 0.21835E-03 -0.16007E-03 2986 0.270E-02 0.571E-02
RMM: 6 -0.107633155995E+04 -0.75107E-04 -0.11931E-03 2767 0.197E-02 0.228E-02
RMM: 7 -0.107633161284E+04 -0.52886E-04 -0.82724E-04 2054 0.133E-02
327 T= 691. E= -.10762644E+04 F= -.10763316E+04 E0= -.10762915E+04 EK= 0.13839E+02 SP= -.14E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 707 0.8956
Information: wavefunction orthogonal band 713 0.8951
Information: wavefunction orthogonal band 714 0.8914
Information: wavefunction orthogonal band 715 0.8969
Information: wavefunction orthogonal band 716 0.8799
Information: wavefunction orthogonal band 717 0.8937
Information: wavefunction orthogonal band 719 0.8890
Information: wavefunction orthogonal band 723 0.8793
Information: wavefunction orthogonal band 724 0.8863
Information: wavefunction orthogonal band 726 0.8971
Information: wavefunction orthogonal band 729 0.8982
Information: wavefunction orthogonal band 763 0.8800
Information: wavefunction orthogonal band 766 0.8926
Information: wavefunction orthogonal band 771 0.8839
Information: wavefunction orthogonal band 777 0.8703
Information: wavefunction orthogonal band 778 0.8927
Information: wavefunction orthogonal band 779 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107628882050E+04 0.42739E-01 -0.12002E+00 3471 0.113E+00 0.362E-01
RMM: 2 -0.107629422056E+04 -0.54001E-02 -0.82925E-02 4181 0.316E-01 0.269E-01
RMM: 3 -0.107629503927E+04 -0.81871E-03 -0.19943E-02 4205 0.119E-01 0.155E-01
RMM: 4 -0.107629535314E+04 -0.31387E-03 -0.61639E-03 3676 0.532E-02 0.615E-02
RMM: 5 -0.107629564094E+04 -0.28780E-03 -0.33381E-03 2937 0.255E-02 0.415E-02
RMM: 6 -0.107629584847E+04 -0.20753E-03 -0.25910E-03 2180 0.167E-02 0.242E-02
RMM: 7 -0.107629608146E+04 -0.23299E-03 -0.24723E-03 2159 0.153E-02 0.864E-03
RMM: 8 -0.107629630582E+04 -0.22436E-03 -0.22441E-03 1897 0.109E-02 0.602E-03
RMM: 9 -0.107629651976E+04 -0.21394E-03 -0.21564E-03 1903 0.126E-02 0.361E-03
RMM: 10 -0.107629672750E+04 -0.20774E-03 -0.21378E-03 2148 0.162E-02 0.211E-03
RMM: 11 -0.107629692176E+04 -0.19426E-03 -0.19758E-03 1856 0.120E-02 0.174E-03
RMM: 12 -0.107629711149E+04 -0.18973E-03 -0.19601E-03 2111 0.153E-02 0.195E-03
RMM: 13 -0.107629729135E+04 -0.17986E-03 -0.18512E-03 1718 0.130E-02 0.262E-03
RMM: 14 -0.107629746520E+04 -0.17385E-03 -0.17988E-03 1657 0.148E-02 0.332E-03
RMM: 15 -0.107629763217E+04 -0.16697E-03 -0.17379E-03 1566 0.156E-02 0.428E-03
RMM: 16 -0.107629779461E+04 -0.16244E-03 -0.17003E-03 1607 0.165E-02 0.489E-03
RMM: 17 -0.107629795247E+04 -0.15787E-03 -0.16489E-03 1572 0.159E-02 0.575E-03
RMM: 18 -0.107629810360E+04 -0.15113E-03 -0.15754E-03 1499 0.152E-02 0.648E-03
RMM: 19 -0.107629825096E+04 -0.14735E-03 -0.15463E-03 1540 0.162E-02 0.726E-03
RMM: 20 -0.107629839433E+04 -0.14338E-03 -0.15081E-03 1546 0.164E-02 0.799E-03
RMM: 21 -0.107629853250E+04 -0.13816E-03 -0.14485E-03 1466 0.151E-02 0.875E-03
RMM: 22 -0.107629866698E+04 -0.13448E-03 -0.14198E-03 1525 0.160E-02 0.949E-03
RMM: 23 -0.107629879694E+04 -0.12996E-03 -0.13699E-03 1469 0.158E-02 0.102E-02
RMM: 24 -0.107629892472E+04 -0.12778E-03 -0.13608E-03 1574 0.170E-02 0.109E-02
RMM: 25 -0.107629904761E+04 -0.12289E-03 -0.13012E-03 1485 0.155E-02 0.116E-02
RMM: 26 -0.107629916830E+04 -0.12069E-03 -0.12840E-03 1582 0.166E-02 0.122E-02
RMM: 27 -0.107629928555E+04 -0.11726E-03 -0.12458E-03 1482 0.158E-02 0.129E-02
RMM: 28 -0.107629939960E+04 -0.11405E-03 -0.12160E-03 1476 0.162E-02 0.135E-02
RMM: 29 -0.107629951140E+04 -0.11180E-03 -0.11960E-03 1529 0.164E-02 0.141E-02
RMM: 30 -0.107629962004E+04 -0.10864E-03 -0.11625E-03 1501 0.158E-02 0.147E-02
RMM: 31 -0.107629972575E+04 -0.10571E-03 -0.11317E-03 1522 0.157E-02 0.153E-02
RMM: 32 -0.107629982882E+04 -0.10307E-03 -0.10993E-03 1477 0.155E-02 0.158E-02
RMM: 33 -0.107629992988E+04 -0.10106E-03 -0.10838E-03 1478 0.158E-02 0.164E-02
RMM: 34 -0.107630002873E+04 -0.98855E-04 -0.10610E-03 1444 0.154E-02 0.169E-02
RMM: 35 -0.107630012417E+04 -0.95435E-04 -0.10269E-03 1459 0.152E-02 0.174E-02
RMM: 36 -0.107630021849E+04 -0.94318E-04 -0.10158E-03 1466 0.156E-02 0.179E-02
RMM: 37 -0.107630030975E+04 -0.91264E-04 -0.98511E-04 1445 0.152E-02
328 T= 700. E= -.10762777E+04 F= -.10763003E+04 E0= -.10762544E+04 EK= 0.14017E+02 SP= -.14E+02 SK= 0.73E-01
Information: wavefunction orthogonal band 657 0.4960
Information: wavefunction orthogonal band 670 0.8970
Information: wavefunction orthogonal band 653 0.8802
Information: wavefunction orthogonal band 705 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107647968895E+04 -0.17947E+00 -0.10101E+00 3481 0.106E+00 0.314E-01
RMM: 2 -0.107648440805E+04 -0.47191E-02 -0.68473E-02 4176 0.288E-01 0.234E-01
RMM: 3 -0.107648547712E+04 -0.10691E-02 -0.17068E-02 4243 0.108E-01 0.167E-01
RMM: 4 -0.107648573819E+04 -0.26107E-03 -0.60528E-03 3632 0.493E-02 0.985E-02
RMM: 5 -0.107648582550E+04 -0.87306E-04 -0.35793E-03 3086 0.279E-02 0.425E-02
RMM: 6 -0.107648602965E+04 -0.20416E-03 -0.24594E-03 2274 0.163E-02 0.300E-02
RMM: 7 -0.107648623027E+04 -0.20062E-03 -0.23642E-03 2056 0.129E-02 0.149E-02
RMM: 8 -0.107648642967E+04 -0.19940E-03 -0.20608E-03 2078 0.128E-02 0.532E-03
RMM: 9 -0.107648663379E+04 -0.20411E-03 -0.20762E-03 1840 0.105E-02 0.406E-03
RMM: 10 -0.107648681488E+04 -0.18110E-03 -0.18595E-03 1936 0.125E-02 0.225E-03
RMM: 11 -0.107648699917E+04 -0.18429E-03 -0.18917E-03 1877 0.121E-02 0.157E-03
RMM: 12 -0.107648716505E+04 -0.16589E-03 -0.17266E-03 1878 0.136E-02 0.166E-03
RMM: 13 -0.107648733245E+04 -0.16739E-03 -0.17352E-03 1660 0.129E-02 0.242E-03
RMM: 14 -0.107648748369E+04 -0.15124E-03 -0.15817E-03 1517 0.148E-02 0.363E-03
RMM: 15 -0.107648763783E+04 -0.15414E-03 -0.16254E-03 1548 0.162E-02 0.429E-03
RMM: 16 -0.107648778027E+04 -0.14244E-03 -0.15048E-03 1600 0.166E-02 0.523E-03
RMM: 17 -0.107648792272E+04 -0.14245E-03 -0.14908E-03 1455 0.154E-02 0.613E-03
RMM: 18 -0.107648805400E+04 -0.13129E-03 -0.13998E-03 1538 0.173E-02 0.665E-03
RMM: 19 -0.107648818737E+04 -0.13336E-03 -0.14080E-03 1501 0.163E-02 0.757E-03
RMM: 20 -0.107648831075E+04 -0.12338E-03 -0.13073E-03 1533 0.159E-02 0.827E-03
RMM: 21 -0.107648843373E+04 -0.12297E-03 -0.12985E-03 1491 0.152E-02 0.894E-03
RMM: 22 -0.107648854796E+04 -0.11423E-03 -0.12180E-03 1479 0.156E-02 0.961E-03
RMM: 23 -0.107648866296E+04 -0.11500E-03 -0.12241E-03 1482 0.158E-02 0.102E-02
RMM: 24 -0.107648876993E+04 -0.10697E-03 -0.11485E-03 1476 0.158E-02 0.108E-02
RMM: 25 -0.107648887627E+04 -0.10634E-03 -0.11518E-03 1511 0.167E-02 0.114E-02
RMM: 26 -0.107648897716E+04 -0.10089E-03 -0.10905E-03 1539 0.163E-02 0.120E-02
RMM: 27 -0.107648907652E+04 -0.99368E-04 -0.10642E-03 1449 0.154E-02 0.125E-02
RMM: 28 -0.107648917164E+04 -0.95120E-04 -0.10306E-03 1521 0.165E-02 0.130E-02
RMM: 29 -0.107648926458E+04 -0.92934E-04 -0.10040E-03 1458 0.156E-02 0.135E-02
RMM: 30 -0.107648935358E+04 -0.88998E-04 -0.96502E-04 1486 0.158E-02
329 T= 719. E= -.10763052E+04 F= -.10764894E+04 E0= -.10764425E+04 EK= 0.14407E+02 SP= -.14E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 658 0.8231
Information: wavefunction orthogonal band 659 0.8583
Information: wavefunction orthogonal band 660 0.8821
Information: wavefunction orthogonal band 661 0.8518
Information: wavefunction orthogonal band 662 0.8651
Information: wavefunction orthogonal band 663 0.8722
Information: wavefunction orthogonal band 664 0.8479
Information: wavefunction orthogonal band 665 0.8888
Information: wavefunction orthogonal band 666 0.8624
Information: wavefunction orthogonal band 667 0.8889
Information: wavefunction orthogonal band 668 0.8906
Information: wavefunction orthogonal band 669 0.8643
Information: wavefunction orthogonal band 670 0.8776
Information: wavefunction orthogonal band 671 0.8714
Information: wavefunction orthogonal band 672 0.8860
Information: wavefunction orthogonal band 673 0.8861
Information: wavefunction orthogonal band 674 0.8791
Information: wavefunction orthogonal band 675 0.8939
Information: wavefunction orthogonal band 676 0.8850
Information: wavefunction orthogonal band 677 0.8931
Information: wavefunction orthogonal band 678 0.8790
Information: wavefunction orthogonal band 680 0.8914
Information: wavefunction orthogonal band 681 0.8891
Information: wavefunction orthogonal band 682 0.8985
Information: wavefunction orthogonal band 683 0.8962
Information: wavefunction orthogonal band 684 0.8904
Information: wavefunction orthogonal band 685 0.8969
Information: wavefunction orthogonal band 687 0.8948
Information: wavefunction orthogonal band 688 0.8942
Information: wavefunction orthogonal band 659 0.8760
Information: wavefunction orthogonal band 660 0.8307
Information: wavefunction orthogonal band 661 0.8483
Information: wavefunction orthogonal band 662 0.8625
Information: wavefunction orthogonal band 663 0.8522
Information: wavefunction orthogonal band 664 0.8882
Information: wavefunction orthogonal band 665 0.8779
Information: wavefunction orthogonal band 666 0.8778
Information: wavefunction orthogonal band 667 0.8810
Information: wavefunction orthogonal band 668 0.8829
Information: wavefunction orthogonal band 669 0.8943
Information: wavefunction orthogonal band 670 0.8719
Information: wavefunction orthogonal band 671 0.8909
Information: wavefunction orthogonal band 672 0.8918
Information: wavefunction orthogonal band 673 0.8979
Information: wavefunction orthogonal band 674 0.8877
Information: wavefunction orthogonal band 675 0.8819
Information: wavefunction orthogonal band 676 0.8882
Information: wavefunction orthogonal band 677 0.8849
Information: wavefunction orthogonal band 678 0.8889
Information: wavefunction orthogonal band 679 0.8999
Information: wavefunction orthogonal band 680 0.8862
Information: wavefunction orthogonal band 681 0.8941
Information: wavefunction orthogonal band 682 0.8918
Information: wavefunction orthogonal band 683 0.8957
Information: wavefunction orthogonal band 684 0.8770
Information: wavefunction orthogonal band 685 0.8906
Information: wavefunction orthogonal band 687 0.8881
Information: wavefunction orthogonal band 688 0.8987
Information: wavefunction orthogonal band 690 0.8873
Information: wavefunction orthogonal band 691 0.8906
Information: wavefunction orthogonal band 695 0.8934
Information: wavefunction orthogonal band 698 0.8934
Information: wavefunction orthogonal band 700 0.8885
Information: wavefunction orthogonal band 702 0.8898
Information: wavefunction orthogonal band 704 0.8958
Information: wavefunction orthogonal band 705 0.8964
Information: wavefunction orthogonal band 709 0.8927
Information: wavefunction orthogonal band 714 0.8987
Information: wavefunction orthogonal band 715 0.8973
Information: wavefunction orthogonal band 716 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107653854249E+04 -0.49278E-01 -0.10336E+00 3438 0.108E+00 0.302E-01
RMM: 2 -0.107654387973E+04 -0.53372E-02 -0.74633E-02 4181 0.301E-01 0.227E-01
RMM: 3 -0.107654498330E+04 -0.11036E-02 -0.17500E-02 4214 0.108E-01 0.180E-01
RMM: 4 -0.107654513269E+04 -0.14939E-03 -0.64928E-03 3595 0.481E-02 0.105E-01
RMM: 5 -0.107654538612E+04 -0.25343E-03 -0.46861E-03 3099 0.312E-02 0.443E-02
RMM: 6 -0.107654564222E+04 -0.25610E-03 -0.31669E-03 2461 0.174E-02 0.327E-02
RMM: 7 -0.107654590340E+04 -0.26118E-03 -0.29769E-03 2059 0.125E-02 0.196E-02
RMM: 8 -0.107654617178E+04 -0.26838E-03 -0.28088E-03 2147 0.124E-02 0.899E-03
RMM: 9 -0.107654643063E+04 -0.25885E-03 -0.26476E-03 1862 0.101E-02 0.542E-03
RMM: 10 -0.107654668008E+04 -0.24945E-03 -0.25541E-03 1948 0.120E-02 0.389E-03
RMM: 11 -0.107654692256E+04 -0.24248E-03 -0.24640E-03 1985 0.116E-02 0.274E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 99
RMM: 12 -0.107654715269E+04 -0.23013E-03 -0.23648E-03 1913 0.126E-02 0.205E-03
RMM: 13 -0.107654737301E+04 -0.22031E-03 -0.22585E-03 1579 0.119E-02 0.294E-03
RMM: 14 -0.107654758515E+04 -0.21215E-03 -0.21924E-03 1572 0.149E-02 0.426E-03
RMM: 15 -0.107654779050E+04 -0.20534E-03 -0.21351E-03 1592 0.160E-02 0.501E-03
RMM: 16 -0.107654798679E+04 -0.19630E-03 -0.20260E-03 1492 0.146E-02 0.627E-03
RMM: 17 -0.107654817461E+04 -0.18782E-03 -0.19473E-03 1489 0.152E-02 0.703E-03
RMM: 18 -0.107654835504E+04 -0.18043E-03 -0.18774E-03 1488 0.161E-02 0.810E-03
RMM: 19 -0.107654852943E+04 -0.17439E-03 -0.18231E-03 1526 0.164E-02 0.893E-03
RMM: 20 -0.107654869440E+04 -0.16497E-03 -0.17267E-03 1428 0.153E-02 0.986E-03
RMM: 21 -0.107654885456E+04 -0.16016E-03 -0.17013E-03 1573 0.173E-02 0.106E-02
RMM: 22 -0.107654900660E+04 -0.15204E-03 -0.15922E-03 1428 0.151E-02 0.115E-02
RMM: 23 -0.107654915323E+04 -0.14663E-03 -0.15508E-03 1521 0.166E-02 0.123E-02
RMM: 24 -0.107654929364E+04 -0.14042E-03 -0.14852E-03 1495 0.159E-02 0.130E-02
RMM: 25 -0.107654942830E+04 -0.13466E-03 -0.14243E-03 1490 0.160E-02 0.137E-02
RMM: 26 -0.107654955723E+04 -0.12893E-03 -0.13616E-03 1464 0.157E-02 0.145E-02
RMM: 27 -0.107654968102E+04 -0.12379E-03 -0.13168E-03 1503 0.164E-02 0.151E-02
RMM: 28 -0.107654980018E+04 -0.11915E-03 -0.12654E-03 1426 0.157E-02 0.158E-02
RMM: 29 -0.107654991302E+04 -0.11285E-03 -0.12066E-03 1434 0.160E-02 0.164E-02
RMM: 30 -0.107655002385E+04 -0.11083E-03 -0.11911E-03 1504 0.169E-02 0.170E-02
RMM: 31 -0.107655012963E+04 -0.10578E-03 -0.11350E-03 1467 0.156E-02 0.176E-02
RMM: 32 -0.107655022941E+04 -0.99778E-04 -0.10703E-03 1423 0.149E-02 0.182E-02
RMM: 33 -0.107655032671E+04 -0.97296E-04 -0.10489E-03 1471 0.161E-02 0.188E-02
RMM: 34 -0.107655042052E+04 -0.93810E-04 -0.10145E-03 1434 0.154E-02 0.193E-02
RMM: 35 -0.107655050906E+04 -0.88545E-04 -0.96536E-04 1417 0.154E-02
330 T= 733. E= -.10763123E+04 F= -.10765505E+04 E0= -.10765030E+04 EK= 0.14687E+02 SP= -.15E+02 SK= 0.64E-01
Information: wavefunction orthogonal band 657 0.8701
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107637932813E+04 0.17109E+00 -0.10788E+00 3429 0.112E+00 0.285E-01
RMM: 2 -0.107638507805E+04 -0.57499E-02 -0.77074E-02 4238 0.319E-01 0.211E-01
RMM: 3 -0.107638623305E+04 -0.11550E-02 -0.15861E-02 4204 0.111E-01 0.178E-01
RMM: 4 -0.107638616648E+04 0.66569E-04 -0.38574E-03 3718 0.472E-02 0.117E-01
RMM: 5 -0.107638622138E+04 -0.54900E-04 -0.24934E-03 3086 0.305E-02 0.410E-02
RMM: 6 -0.107638627645E+04 -0.55071E-04 -0.12840E-03 2727 0.178E-02 0.275E-02
RMM: 7 -0.107638633558E+04 -0.59129E-04 -0.97315E-04 1975 0.110E-02
331 T= 736. E= -.10762952E+04 F= -.10763863E+04 E0= -.10763389E+04 EK= 0.14753E+02 SP= -.15E+02 SK= 0.55E-01
Information: wavefunction orthogonal band 658 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107619444499E+04 0.19183E+00 -0.11396E+00 3467 0.113E+00 0.302E-01
RMM: 2 -0.107620046159E+04 -0.60166E-02 -0.80404E-02 4197 0.321E-01 0.222E-01
RMM: 3 -0.107620171917E+04 -0.12576E-02 -0.18088E-02 4253 0.115E-01 0.154E-01
RMM: 4 -0.107620217190E+04 -0.45273E-03 -0.64311E-03 3619 0.518E-02 0.762E-02
RMM: 5 -0.107620237109E+04 -0.19919E-03 -0.39221E-03 3052 0.274E-02 0.438E-02
RMM: 6 -0.107620257405E+04 -0.20296E-03 -0.29176E-03 2226 0.169E-02 0.232E-02
RMM: 7 -0.107620284140E+04 -0.26735E-03 -0.28011E-03 2202 0.160E-02 0.105E-02
RMM: 8 -0.107620310071E+04 -0.25931E-03 -0.26111E-03 1909 0.106E-02 0.640E-03
RMM: 9 -0.107620334306E+04 -0.24235E-03 -0.24517E-03 1861 0.112E-02 0.428E-03
RMM: 10 -0.107620358853E+04 -0.24547E-03 -0.25305E-03 2188 0.174E-02 0.226E-03
RMM: 11 -0.107620381921E+04 -0.23068E-03 -0.23419E-03 1942 0.133E-02 0.170E-03
RMM: 12 -0.107620405045E+04 -0.23124E-03 -0.23837E-03 2046 0.152E-02 0.191E-03
RMM: 13 -0.107620426671E+04 -0.21626E-03 -0.22152E-03 1716 0.127E-02 0.246E-03
RMM: 14 -0.107620448187E+04 -0.21516E-03 -0.22160E-03 1568 0.143E-02 0.463E-03
RMM: 15 -0.107620468757E+04 -0.20570E-03 -0.21532E-03 1607 0.163E-02 0.410E-03
RMM: 16 -0.107620489048E+04 -0.20291E-03 -0.21212E-03 1683 0.158E-02 0.351E-03
RMM: 17 -0.107620508509E+04 -0.19461E-03 -0.20203E-03 1668 0.158E-02 0.283E-03
RMM: 18 -0.107620528036E+04 -0.19527E-03 -0.20249E-03 1590 0.157E-02 0.336E-03
RMM: 19 -0.107620546724E+04 -0.18688E-03 -0.19372E-03 1521 0.148E-02 0.420E-03
RMM: 20 -0.107620565049E+04 -0.18325E-03 -0.18959E-03 1477 0.135E-02 0.500E-03
RMM: 21 -0.107620582682E+04 -0.17633E-03 -0.18281E-03 1452 0.143E-02 0.587E-03
RMM: 22 -0.107620600168E+04 -0.17486E-03 -0.18226E-03 1542 0.152E-02 0.664E-03
RMM: 23 -0.107620617000E+04 -0.16832E-03 -0.17536E-03 1488 0.148E-02 0.748E-03
RMM: 24 -0.107620633640E+04 -0.16639E-03 -0.17349E-03 1479 0.150E-02 0.832E-03
RMM: 25 -0.107620649688E+04 -0.16048E-03 -0.16793E-03 1507 0.151E-02 0.914E-03
RMM: 26 -0.107620665497E+04 -0.15809E-03 -0.16469E-03 1426 0.146E-02 0.998E-03
RMM: 27 -0.107620680692E+04 -0.15195E-03 -0.15904E-03 1464 0.152E-02 0.108E-02
RMM: 28 -0.107620695684E+04 -0.14992E-03 -0.15699E-03 1423 0.155E-02 0.116E-02
RMM: 29 -0.107620710389E+04 -0.14705E-03 -0.15495E-03 1533 0.162E-02 0.124E-02
RMM: 30 -0.107620724635E+04 -0.14246E-03 -0.14907E-03 1424 0.145E-02 0.132E-02
RMM: 31 -0.107620738579E+04 -0.13943E-03 -0.14684E-03 1499 0.156E-02 0.139E-02
RMM: 32 -0.107620752245E+04 -0.13667E-03 -0.14320E-03 1446 0.149E-02 0.147E-02
RMM: 33 -0.107620765427E+04 -0.13182E-03 -0.13871E-03 1430 0.152E-02 0.155E-02
RMM: 34 -0.107620778492E+04 -0.13064E-03 -0.13786E-03 1440 0.158E-02 0.162E-02
RMM: 35 -0.107620791173E+04 -0.12681E-03 -0.13418E-03 1448 0.158E-02 0.169E-02
RMM: 36 -0.107620803684E+04 -0.12511E-03 -0.13260E-03 1433 0.158E-02 0.176E-02
RMM: 37 -0.107620815820E+04 -0.12137E-03 -0.12838E-03 1438 0.153E-02 0.184E-02
RMM: 38 -0.107620827678E+04 -0.11858E-03 -0.12586E-03 1431 0.153E-02 0.190E-02
RMM: 39 -0.107620839396E+04 -0.11718E-03 -0.12422E-03 1418 0.154E-02 0.197E-02
RMM: 40 -0.107620850676E+04 -0.11280E-03 -0.11918E-03 1351 0.145E-02 0.204E-02
RMM: 41 -0.107620861824E+04 -0.11148E-03 -0.11878E-03 1407 0.156E-02 0.211E-02
RMM: 42 -0.107620872696E+04 -0.10872E-03 -0.11552E-03 1398 0.150E-02 0.218E-02
RMM: 43 -0.107620883325E+04 -0.10629E-03 -0.11332E-03 1412 0.151E-02 0.224E-02
RMM: 44 -0.107620893738E+04 -0.10413E-03 -0.11128E-03 1386 0.150E-02 0.230E-02
RMM: 45 -0.107620903833E+04 -0.10095E-03 -0.10782E-03 1365 0.149E-02 0.236E-02
RMM: 46 -0.107620913848E+04 -0.10014E-03 -0.10712E-03 1411 0.155E-02 0.242E-02
RMM: 47 -0.107620923615E+04 -0.97672E-04 -0.10476E-03 1386 0.150E-02 0.247E-02
RMM: 48 -0.107620933081E+04 -0.94658E-04 -0.10094E-03 1320 0.144E-02 0.253E-02
RMM: 49 -0.107620942411E+04 -0.93305E-04 -0.10086E-03 1409 0.158E-02 0.259E-02
RMM: 50 -0.107620951620E+04 -0.92084E-04 -0.99196E-04 1382 0.153E-02
332 T= 738. E= -.10762791E+04 F= -.10762095E+04 E0= -.10761625E+04 EK= 0.14788E+02 SP= -.15E+02 SK= 0.46E-01
Information: wavefunction orthogonal band 654 0.8885
Information: wavefunction orthogonal band 657 0.8991
Information: wavefunction orthogonal band 660 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107622421372E+04 -0.14790E-01 -0.10700E+00 3439 0.108E+00 0.321E-01
RMM: 2 -0.107622898579E+04 -0.47721E-02 -0.75149E-02 4167 0.302E-01 0.227E-01
RMM: 3 -0.107622987394E+04 -0.88815E-03 -0.15422E-02 4177 0.112E-01 0.180E-01
RMM: 4 -0.107622979969E+04 0.74253E-04 -0.50351E-03 3714 0.512E-02 0.116E-01
RMM: 5 -0.107622979855E+04 0.11389E-05 -0.22470E-03 3110 0.292E-02 0.480E-02
RMM: 6 -0.107622989468E+04 -0.96128E-04 -0.12265E-03 2379 0.166E-02 0.257E-02
RMM: 7 -0.107622999216E+04 -0.97479E-04 -0.99902E-04 2012 0.117E-02
333 T= 748. E= -.10762780E+04 F= -.10762300E+04 E0= -.10761843E+04 EK= 0.14989E+02 SP= -.15E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 657 0.8981
Information: wavefunction orthogonal band 658 0.8426
Information: wavefunction orthogonal band 659 0.8543
Information: wavefunction orthogonal band 660 0.8562
Information: wavefunction orthogonal band 661 0.8593
Information: wavefunction orthogonal band 662 0.8582
Information: wavefunction orthogonal band 663 0.8637
Information: wavefunction orthogonal band 664 0.8647
Information: wavefunction orthogonal band 665 0.8648
Information: wavefunction orthogonal band 666 0.8694
Information: wavefunction orthogonal band 667 0.8684
Information: wavefunction orthogonal band 668 0.8807
Information: wavefunction orthogonal band 669 0.8821
Information: wavefunction orthogonal band 670 0.8827
Information: wavefunction orthogonal band 671 0.8874
Information: wavefunction orthogonal band 672 0.8975
Information: wavefunction orthogonal band 673 0.8906
Information: wavefunction orthogonal band 674 0.8876
Information: wavefunction orthogonal band 675 0.8871
Information: wavefunction orthogonal band 676 0.8875
Information: wavefunction orthogonal band 677 0.8942
Information: wavefunction orthogonal band 678 0.8873
Information: wavefunction orthogonal band 679 0.8982
Information: wavefunction orthogonal band 680 0.8967
Information: wavefunction orthogonal band 681 0.8975
Information: wavefunction orthogonal band 688 0.8927
Information: wavefunction orthogonal band 655 0.8786
Information: wavefunction orthogonal band 656 0.8679
Information: wavefunction orthogonal band 658 0.8832
Information: wavefunction orthogonal band 659 0.8808
Information: wavefunction orthogonal band 660 0.8834
Information: wavefunction orthogonal band 661 0.8954
Information: wavefunction orthogonal band 662 0.8760
Information: wavefunction orthogonal band 663 0.8852
Information: wavefunction orthogonal band 664 0.8829
Information: wavefunction orthogonal band 665 0.8800
Information: wavefunction orthogonal band 666 0.8817
Information: wavefunction orthogonal band 667 0.8815
Information: wavefunction orthogonal band 668 0.8692
Information: wavefunction orthogonal band 669 0.8660
Information: wavefunction orthogonal band 670 0.8722
Information: wavefunction orthogonal band 671 0.8718
Information: wavefunction orthogonal band 672 0.8754
Information: wavefunction orthogonal band 673 0.8821
Information: wavefunction orthogonal band 674 0.8793
Information: wavefunction orthogonal band 675 0.8866
Information: wavefunction orthogonal band 676 0.8728
Information: wavefunction orthogonal band 677 0.8681
Information: wavefunction orthogonal band 678 0.8815
Information: wavefunction orthogonal band 679 0.8832
Information: wavefunction orthogonal band 680 0.8839
Information: wavefunction orthogonal band 681 0.8899
Information: wavefunction orthogonal band 682 0.8983
Information: wavefunction orthogonal band 683 0.8862
Information: wavefunction orthogonal band 684 0.8913
Information: wavefunction orthogonal band 685 0.8861
Information: wavefunction orthogonal band 686 0.8772
Information: wavefunction orthogonal band 687 0.8964
Information: wavefunction orthogonal band 688 0.8964
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107646797150E+04 -0.23808E+00 -0.12111E+00 3476 0.111E+00 0.362E-01
RMM: 2 -0.107647297530E+04 -0.50038E-02 -0.81409E-02 4163 0.308E-01 0.262E-01
RMM: 3 -0.107647405571E+04 -0.10804E-02 -0.19424E-02 4119 0.119E-01 0.205E-01
RMM: 4 -0.107647381107E+04 0.24464E-03 -0.80125E-03 3616 0.578E-02 0.111E-01
RMM: 5 -0.107647404596E+04 -0.23490E-03 -0.40092E-03 3226 0.289E-02 0.566E-02
RMM: 6 -0.107647433326E+04 -0.28730E-03 -0.30772E-03 2382 0.171E-02 0.232E-02
RMM: 7 -0.107647461493E+04 -0.28167E-03 -0.28150E-03 2012 0.121E-02 0.103E-02
RMM: 8 -0.107647487337E+04 -0.25844E-03 -0.25780E-03 1945 0.104E-02 0.621E-03
RMM: 9 -0.107647512851E+04 -0.25514E-03 -0.25496E-03 1968 0.115E-02 0.303E-03
RMM: 10 -0.107647536705E+04 -0.23854E-03 -0.24254E-03 2052 0.137E-02 0.228E-03
RMM: 11 -0.107647559824E+04 -0.23119E-03 -0.23491E-03 1849 0.120E-02 0.228E-03
RMM: 12 -0.107647581825E+04 -0.22000E-03 -0.22588E-03 1880 0.139E-02 0.309E-03
RMM: 13 -0.107647603436E+04 -0.21611E-03 -0.22125E-03 1613 0.130E-02 0.388E-03
RMM: 14 -0.107647623709E+04 -0.20273E-03 -0.20841E-03 1512 0.135E-02 0.472E-03
RMM: 15 -0.107647644053E+04 -0.20345E-03 -0.21100E-03 1622 0.162E-02 0.581E-03
RMM: 16 -0.107647663257E+04 -0.19204E-03 -0.19726E-03 1451 0.145E-02 0.713E-03
RMM: 17 -0.107647682335E+04 -0.19078E-03 -0.19900E-03 1625 0.177E-02 0.841E-03
RMM: 18 -0.107647700905E+04 -0.18570E-03 -0.19222E-03 1580 0.166E-02 0.969E-03
RMM: 19 -0.107647719143E+04 -0.18238E-03 -0.18842E-03 1578 0.152E-02 0.110E-02
RMM: 20 -0.107647736604E+04 -0.17461E-03 -0.18068E-03 1471 0.144E-02 0.117E-02
RMM: 21 -0.107647753814E+04 -0.17210E-03 -0.17862E-03 1508 0.151E-02 0.127E-02
RMM: 22 -0.107647770458E+04 -0.16644E-03 -0.17333E-03 1491 0.151E-02 0.134E-02
RMM: 23 -0.107647786947E+04 -0.16488E-03 -0.17159E-03 1498 0.154E-02 0.143E-02
RMM: 24 -0.107647803054E+04 -0.16107E-03 -0.16846E-03 1545 0.156E-02 0.150E-02
RMM: 25 -0.107647818731E+04 -0.15677E-03 -0.16347E-03 1464 0.147E-02 0.158E-02
RMM: 26 -0.107647834116E+04 -0.15385E-03 -0.16083E-03 1498 0.155E-02 0.165E-02
RMM: 27 -0.107647849254E+04 -0.15137E-03 -0.15825E-03 1470 0.155E-02 0.172E-02
RMM: 28 -0.107647864130E+04 -0.14876E-03 -0.15623E-03 1489 0.159E-02 0.179E-02
RMM: 29 -0.107647878651E+04 -0.14521E-03 -0.15256E-03 1438 0.156E-02 0.185E-02
RMM: 30 -0.107647893001E+04 -0.14351E-03 -0.15135E-03 1507 0.163E-02 0.192E-02
RMM: 31 -0.107647907159E+04 -0.14157E-03 -0.14828E-03 1470 0.153E-02 0.198E-02
RMM: 32 -0.107647921023E+04 -0.13864E-03 -0.14486E-03 1463 0.147E-02 0.204E-02
RMM: 33 -0.107647934689E+04 -0.13666E-03 -0.14284E-03 1418 0.146E-02 0.210E-02
RMM: 34 -0.107647948026E+04 -0.13336E-03 -0.13979E-03 1420 0.150E-02 0.217E-02
RMM: 35 -0.107647961369E+04 -0.13344E-03 -0.14077E-03 1454 0.160E-02 0.223E-02
RMM: 36 -0.107647974414E+04 -0.13044E-03 -0.13689E-03 1433 0.150E-02 0.229E-02
RMM: 37 -0.107647987312E+04 -0.12898E-03 -0.13560E-03 1432 0.151E-02 0.235E-02
RMM: 38 -0.107648000027E+04 -0.12716E-03 -0.13378E-03 1425 0.151E-02 0.241E-02
RMM: 39 -0.107648012589E+04 -0.12562E-03 -0.13192E-03 1421 0.150E-02 0.248E-02
RMM: 40 -0.107648024956E+04 -0.12367E-03 -0.13030E-03 1390 0.148E-02 0.253E-02
RMM: 41 -0.107648037176E+04 -0.12220E-03 -0.12881E-03 1431 0.151E-02 0.259E-02
RMM: 42 -0.107648049321E+04 -0.12145E-03 -0.12854E-03 1446 0.152E-02 0.265E-02
RMM: 43 -0.107648061113E+04 -0.11792E-03 -0.12401E-03 1359 0.141E-02 0.270E-02
RMM: 44 -0.107648072873E+04 -0.11760E-03 -0.12420E-03 1416 0.152E-02 0.276E-02
RMM: 45 -0.107648084503E+04 -0.11630E-03 -0.12300E-03 1398 0.154E-02 0.281E-02
RMM: 46 -0.107648095972E+04 -0.11470E-03 -0.12121E-03 1394 0.148E-02 0.287E-02
RMM: 47 -0.107648107424E+04 -0.11452E-03 -0.12055E-03 1392 0.148E-02 0.293E-02
RMM: 48 -0.107648118592E+04 -0.11168E-03 -0.11865E-03 1386 0.149E-02 0.298E-02
RMM: 49 -0.107648129803E+04 -0.11211E-03 -0.11895E-03 1400 0.152E-02 0.303E-02
RMM: 50 -0.107648140717E+04 -0.10914E-03 -0.11585E-03 1365 0.142E-02 0.308E-02
RMM: 51 -0.107648151536E+04 -0.10819E-03 -0.11596E-03 1379 0.149E-02 0.314E-02
RMM: 52 -0.107648162118E+04 -0.10582E-03 -0.11330E-03 1349 0.147E-02 0.317E-02
RMM: 53 -0.107648172718E+04 -0.10600E-03 -0.11380E-03 1428 0.155E-02 0.322E-02
RMM: 54 -0.107648183230E+04 -0.10512E-03 -0.11150E-03 1364 0.144E-02 0.327E-02
RMM: 55 -0.107648193524E+04 -0.10294E-03 -0.10913E-03 1351 0.142E-02 0.331E-02
RMM: 56 -0.107648203747E+04 -0.10223E-03 -0.10834E-03 1338 0.144E-02 0.336E-02
RMM: 57 -0.107648212905E+04 -0.91583E-04 -0.10752E-03 1470 0.147E-02 0.321E-02
RMM: 58 -0.107648222658E+04 -0.97526E-04 -0.10643E-03 1451 0.150E-02 0.321E-02
RMM: 59 -0.107648232524E+04 -0.98658E-04 -0.10737E-03 1486 0.151E-02 0.321E-02
RMM: 60 -0.107648242178E+04 -0.96550E-04 -0.10392E-03 1461 0.140E-02 0.322E-02
RMM: 61 -0.107648251677E+04 -0.94984E-04 -0.10185E-03 1455 0.144E-02 0.324E-02
RMM: 62 -0.107648261356E+04 -0.96793E-04 -0.10355E-03 1489 0.154E-02 0.330E-02
RMM: 63 -0.107648270713E+04 -0.93565E-04 -0.10041E-03 1461 0.146E-02 0.333E-02
RMM: 64 -0.107648279990E+04 -0.92777E-04 -0.99576E-04 1538 0.153E-02
334 T= 768. E= -.10762874E+04 F= -.10764828E+04 E0= -.10764358E+04 EK= 0.15392E+02 SP= -.15E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107686798598E+04 -0.38528E+00 -0.13501E+00 3467 0.116E+00 0.401E-01
RMM: 2 -0.107687333060E+04 -0.53446E-02 -0.87007E-02 4125 0.308E-01 0.298E-01
RMM: 3 -0.107687449997E+04 -0.11694E-02 -0.20584E-02 4101 0.119E-01 0.219E-01
RMM: 4 -0.107687405646E+04 0.44351E-03 -0.72707E-03 3617 0.596E-02 0.117E-01
RMM: 5 -0.107687402900E+04 0.27457E-04 -0.25812E-03 3225 0.301E-02 0.554E-02
RMM: 6 -0.107687417564E+04 -0.14664E-03 -0.16705E-03 2500 0.175E-02 0.189E-02
RMM: 7 -0.107687431332E+04 -0.13768E-03 -0.13818E-03 2024 0.120E-02 0.935E-03
RMM: 8 -0.107687443313E+04 -0.11981E-03 -0.11947E-03 1967 0.109E-02 0.619E-03
RMM: 9 -0.107687455128E+04 -0.11816E-03 -0.11957E-03 1963 0.118E-02 0.380E-03
RMM: 10 -0.107687465884E+04 -0.10756E-03 -0.10961E-03 1969 0.125E-02 0.194E-03
RMM: 11 -0.107687475908E+04 -0.10024E-03 -0.10374E-03 1784 0.119E-02 0.143E-03
RMM: 12 -0.107687485411E+04 -0.95032E-04 -0.10129E-03 1910 0.147E-02 0.123E-03
RMM: 13 -0.107687494435E+04 -0.90233E-04 -0.96258E-04 1631 0.127E-02
335 T= 793. E= -.10763197E+04 F= -.10768749E+04 E0= -.10768261E+04 EK= 0.15879E+02 SP= -.15E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 658 0.8694
Information: wavefunction orthogonal band 659 0.8678
Information: wavefunction orthogonal band 660 0.8688
Information: wavefunction orthogonal band 661 0.8698
Information: wavefunction orthogonal band 662 0.8725
Information: wavefunction orthogonal band 663 0.8724
Information: wavefunction orthogonal band 664 0.8713
Information: wavefunction orthogonal band 665 0.8717
Information: wavefunction orthogonal band 666 0.8689
Information: wavefunction orthogonal band 667 0.8776
Information: wavefunction orthogonal band 668 0.8658
Information: wavefunction orthogonal band 669 0.8732
Information: wavefunction orthogonal band 670 0.8759
Information: wavefunction orthogonal band 671 0.8742
Information: wavefunction orthogonal band 672 0.8757
Information: wavefunction orthogonal band 673 0.8766
Information: wavefunction orthogonal band 674 0.8752
Information: wavefunction orthogonal band 675 0.8763
Information: wavefunction orthogonal band 676 0.8757
Information: wavefunction orthogonal band 677 0.8777
Information: wavefunction orthogonal band 678 0.8739
Information: wavefunction orthogonal band 679 0.8792
Information: wavefunction orthogonal band 680 0.8795
Information: wavefunction orthogonal band 681 0.8764
Information: wavefunction orthogonal band 682 0.8748
Information: wavefunction orthogonal band 683 0.8783
Information: wavefunction orthogonal band 684 0.8787
Information: wavefunction orthogonal band 685 0.8772
Information: wavefunction orthogonal band 686 0.8835
Information: wavefunction orthogonal band 687 0.8816
Information: wavefunction orthogonal band 688 0.8823
Information: wavefunction orthogonal band 689 0.8837
Information: wavefunction orthogonal band 690 0.8835
Information: wavefunction orthogonal band 691 0.8857
Information: wavefunction orthogonal band 692 0.8880
Information: wavefunction orthogonal band 693 0.8879
Information: wavefunction orthogonal band 694 0.8870
Information: wavefunction orthogonal band 695 0.8852
Information: wavefunction orthogonal band 696 0.8857
Information: wavefunction orthogonal band 697 0.8880
Information: wavefunction orthogonal band 698 0.8855
Information: wavefunction orthogonal band 699 0.8907
Information: wavefunction orthogonal band 700 0.8979
Information: wavefunction orthogonal band 701 0.8954
Information: wavefunction orthogonal band 702 0.8907
Information: wavefunction orthogonal band 703 0.8962
Information: wavefunction orthogonal band 704 0.8920
Information: wavefunction orthogonal band 705 0.9000
Information: wavefunction orthogonal band 706 0.8994
Information: wavefunction orthogonal band 708 0.8983
Information: wavefunction orthogonal band 780 0.8182
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107703117979E+04 -0.15633E+00 -0.12932E+00 3412 0.115E+00 0.365E-01
RMM: 2 -0.107703630274E+04 -0.51229E-02 -0.88581E-02 4192 0.309E-01 0.269E-01
RMM: 3 -0.107703757648E+04 -0.12737E-02 -0.22935E-02 4239 0.116E-01 0.221E-01
RMM: 4 -0.107703746078E+04 0.11570E-03 -0.85804E-03 3664 0.539E-02 0.125E-01
RMM: 5 -0.107703796901E+04 -0.50823E-03 -0.62631E-03 3202 0.351E-02 0.663E-02
RMM: 6 -0.107703818552E+04 -0.21651E-03 -0.41969E-03 2829 0.206E-02 0.384E-02
RMM: 7 -0.107703853981E+04 -0.35429E-03 -0.39312E-03 2136 0.138E-02 0.187E-02
RMM: 8 -0.107703889313E+04 -0.35332E-03 -0.35835E-03 2159 0.128E-02 0.817E-03
RMM: 9 -0.107703923860E+04 -0.34548E-03 -0.34884E-03 1891 0.927E-03 0.579E-03
RMM: 10 -0.107703955705E+04 -0.31845E-03 -0.32110E-03 1971 0.121E-02 0.320E-03
RMM: 11 -0.107703988164E+04 -0.32459E-03 -0.33162E-03 2213 0.171E-02 0.268E-03
RMM: 12 -0.107704018024E+04 -0.29860E-03 -0.30378E-03 1765 0.122E-02 0.272E-03
RMM: 13 -0.107704047550E+04 -0.29525E-03 -0.30139E-03 1688 0.126E-02 0.428E-03
RMM: 14 -0.107704075357E+04 -0.27808E-03 -0.28391E-03 1610 0.137E-02 0.472E-03
RMM: 15 -0.107704102718E+04 -0.27361E-03 -0.27948E-03 1551 0.144E-02 0.502E-03
RMM: 16 -0.107704128925E+04 -0.26207E-03 -0.27085E-03 1693 0.175E-02 0.555E-03
RMM: 17 -0.107704154671E+04 -0.25746E-03 -0.26466E-03 1516 0.149E-02 0.605E-03
RMM: 18 -0.107704178901E+04 -0.24230E-03 -0.24923E-03 1459 0.144E-02 0.695E-03
RMM: 19 -0.107704202915E+04 -0.24013E-03 -0.24731E-03 1508 0.157E-02 0.797E-03
RMM: 20 -0.107704225673E+04 -0.22758E-03 -0.23486E-03 1473 0.155E-02 0.883E-03
RMM: 21 -0.107704248307E+04 -0.22634E-03 -0.23414E-03 1512 0.161E-02 0.979E-03
RMM: 22 -0.107704269724E+04 -0.21417E-03 -0.22101E-03 1458 0.144E-02 0.107E-02
RMM: 23 -0.107704290637E+04 -0.20913E-03 -0.21607E-03 1433 0.147E-02 0.117E-02
RMM: 24 -0.107704310656E+04 -0.20019E-03 -0.20770E-03 1455 0.156E-02 0.125E-02
RMM: 25 -0.107704330375E+04 -0.19718E-03 -0.20541E-03 1527 0.164E-02 0.134E-02
RMM: 26 -0.107704349250E+04 -0.18875E-03 -0.19633E-03 1471 0.156E-02 0.143E-02
RMM: 27 -0.107704367678E+04 -0.18428E-03 -0.19177E-03 1490 0.157E-02 0.151E-02
RMM: 28 -0.107704385437E+04 -0.17759E-03 -0.18539E-03 1476 0.158E-02 0.159E-02
RMM: 29 -0.107704402711E+04 -0.17274E-03 -0.18002E-03 1435 0.151E-02 0.168E-02
RMM: 30 -0.107704419298E+04 -0.16587E-03 -0.17329E-03 1455 0.157E-02 0.175E-02
RMM: 31 -0.107704435599E+04 -0.16301E-03 -0.17142E-03 1492 0.164E-02 0.183E-02
RMM: 32 -0.107704451194E+04 -0.15595E-03 -0.16310E-03 1420 0.153E-02 0.190E-02
RMM: 33 -0.107704466474E+04 -0.15279E-03 -0.16050E-03 1463 0.161E-02 0.198E-02
RMM: 34 -0.107704481328E+04 -0.14855E-03 -0.15661E-03 1476 0.159E-02 0.204E-02
RMM: 35 -0.107704495547E+04 -0.14218E-03 -0.14897E-03 1386 0.146E-02 0.212E-02
RMM: 36 -0.107704509415E+04 -0.13868E-03 -0.14646E-03 1456 0.161E-02 0.218E-02
RMM: 37 -0.107704523006E+04 -0.13591E-03 -0.14335E-03 1456 0.155E-02 0.225E-02
RMM: 38 -0.107704535951E+04 -0.12946E-03 -0.13601E-03 1372 0.143E-02 0.231E-02
RMM: 39 -0.107704548636E+04 -0.12684E-03 -0.13458E-03 1446 0.155E-02 0.237E-02
RMM: 40 -0.107704560864E+04 -0.12229E-03 -0.12914E-03 1400 0.153E-02 0.243E-02
RMM: 41 -0.107704572834E+04 -0.11970E-03 -0.12706E-03 1421 0.156E-02 0.249E-02
RMM: 42 -0.107704584366E+04 -0.11532E-03 -0.12195E-03 1382 0.150E-02 0.255E-02
RMM: 43 -0.107704595716E+04 -0.11350E-03 -0.12133E-03 1423 0.156E-02 0.261E-02
RMM: 44 -0.107704606589E+04 -0.10873E-03 -0.11667E-03 1384 0.152E-02 0.266E-02
RMM: 45 -0.107704617188E+04 -0.10599E-03 -0.11316E-03 1397 0.152E-02 0.272E-02
RMM: 46 -0.107704627556E+04 -0.10368E-03 -0.11084E-03 1403 0.152E-02 0.277E-02
RMM: 47 -0.107704637629E+04 -0.10073E-03 -0.10693E-03 1370 0.147E-02 0.285E-02
RMM: 48 -0.107704647252E+04 -0.96232E-04 -0.10346E-03 1358 0.150E-02 0.288E-02
RMM: 49 -0.107704656743E+04 -0.94907E-04 -0.10286E-03 1420 0.159E-02 0.292E-02
RMM: 50 -0.107704666032E+04 -0.92890E-04 -0.10024E-03 1398 0.151E-02 0.296E-02
RMM: 51 -0.107704674995E+04 -0.89632E-04 -0.96077E-04 1370 0.140E-02
336 T= 804. E= -.10763405E+04 F= -.10770467E+04 E0= -.10769973E+04 EK= 0.16111E+02 SP= -.15E+02 SK= 0.31E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107675763900E+04 0.28902E+00 -0.16257E+00 3346 0.129E+00 0.410E-01
RMM: 2 -0.107676424442E+04 -0.66054E-02 -0.10561E-01 4191 0.349E-01 0.304E-01
RMM: 3 -0.107676525254E+04 -0.10081E-02 -0.23087E-02 4210 0.128E-01 0.218E-01
RMM: 4 -0.107676520063E+04 0.51904E-04 -0.83751E-03 3721 0.624E-02 0.116E-01
RMM: 5 -0.107676523368E+04 -0.33050E-04 -0.31810E-03 3232 0.313E-02 0.595E-02
RMM: 6 -0.107676542243E+04 -0.18875E-03 -0.22101E-03 2597 0.182E-02 0.410E-02
RMM: 7 -0.107676554138E+04 -0.11895E-03 -0.18537E-03 2112 0.139E-02 0.158E-02
RMM: 8 -0.107676569664E+04 -0.15526E-03 -0.16525E-03 2137 0.132E-02 0.819E-03
RMM: 9 -0.107676585293E+04 -0.15629E-03 -0.15877E-03 1976 0.114E-02 0.461E-03
RMM: 10 -0.107676599981E+04 -0.14688E-03 -0.15088E-03 1987 0.131E-02 0.216E-03
RMM: 11 -0.107676614245E+04 -0.14264E-03 -0.14620E-03 1882 0.114E-02 0.186E-03
RMM: 12 -0.107676627232E+04 -0.12987E-03 -0.13479E-03 1759 0.122E-02 0.187E-03
RMM: 13 -0.107676640202E+04 -0.12971E-03 -0.13733E-03 1743 0.142E-02 0.210E-03
RMM: 14 -0.107676652137E+04 -0.11935E-03 -0.12501E-03 1450 0.125E-02 0.282E-03
RMM: 15 -0.107676663825E+04 -0.11688E-03 -0.12344E-03 1485 0.148E-02 0.319E-03
RMM: 16 -0.107676675117E+04 -0.11292E-03 -0.12114E-03 1600 0.176E-02 0.319E-03
RMM: 17 -0.107676686351E+04 -0.11233E-03 -0.11983E-03 1663 0.169E-02 0.283E-03
RMM: 18 -0.107676696891E+04 -0.10541E-03 -0.11244E-03 1540 0.158E-02 0.294E-03
RMM: 19 -0.107676707087E+04 -0.10196E-03 -0.10981E-03 1515 0.165E-02 0.322E-03
RMM: 20 -0.107676717028E+04 -0.99414E-04 -0.10779E-03 1538 0.172E-02 0.364E-03
RMM: 21 -0.107676726826E+04 -0.97975E-04 -0.10585E-03 1541 0.166E-02 0.409E-03
RMM: 22 -0.107676736263E+04 -0.94374E-04 -0.10278E-03 1546 0.158E-02 0.450E-03
RMM: 23 -0.107676745397E+04 -0.91336E-04 -0.99291E-04 1468 0.149E-02
337 T= 793. E= -.10763162E+04 F= -.10767675E+04 E0= -.10767180E+04 EK= 0.15880E+02 SP= -.15E+02 SK= 0.16E-05
Information: wavefunction orthogonal band 658 0.8802
Information: wavefunction orthogonal band 659 0.8836
Information: wavefunction orthogonal band 660 0.8838
Information: wavefunction orthogonal band 661 0.8899
Information: wavefunction orthogonal band 662 0.8883
Information: wavefunction orthogonal band 663 0.8856
Information: wavefunction orthogonal band 664 0.8915
Information: wavefunction orthogonal band 665 0.8901
Information: wavefunction orthogonal band 666 0.8939
Information: wavefunction orthogonal band 667 0.8971
Information: wavefunction orthogonal band 668 0.8909
Information: wavefunction orthogonal band 669 0.8956
Information: wavefunction orthogonal band 670 0.8949
Information: wavefunction orthogonal band 671 0.8941
Information: wavefunction orthogonal band 672 0.8965
Information: wavefunction orthogonal band 673 0.8958
Information: wavefunction orthogonal band 674 0.8951
Information: wavefunction orthogonal band 675 0.8949
Information: wavefunction orthogonal band 676 0.8958
Information: wavefunction orthogonal band 677 0.8959
Information: wavefunction orthogonal band 678 0.8964
Information: wavefunction orthogonal band 679 0.8962
Information: wavefunction orthogonal band 680 0.8961
Information: wavefunction orthogonal band 681 0.8986
Information: wavefunction orthogonal band 682 0.8991
Information: wavefunction orthogonal band 683 0.8999
Information: wavefunction orthogonal band 684 0.8983
Information: wavefunction orthogonal band 685 0.8992
Information: wavefunction orthogonal band 687 0.8955
Information: wavefunction orthogonal band 689 0.8988
Information: wavefunction orthogonal band 691 0.8970
Information: wavefunction orthogonal band 692 0.8996
Information: wavefunction orthogonal band 693 0.9000
Information: wavefunction orthogonal band 696 0.8998
Information: wavefunction orthogonal band 709 0.8982
Information: wavefunction orthogonal band 779 0.8438
Information: wavefunction orthogonal band 654 0.8575
Information: wavefunction orthogonal band 655 0.8740
Information: wavefunction orthogonal band 656 0.8688
Information: wavefunction orthogonal band 657 0.8821
Information: wavefunction orthogonal band 658 0.8724
Information: wavefunction orthogonal band 659 0.8818
Information: wavefunction orthogonal band 660 0.8704
Information: wavefunction orthogonal band 661 0.8849
Information: wavefunction orthogonal band 662 0.8774
Information: wavefunction orthogonal band 663 0.8877
Information: wavefunction orthogonal band 664 0.8834
Information: wavefunction orthogonal band 665 0.8820
Information: wavefunction orthogonal band 666 0.8887
Information: wavefunction orthogonal band 667 0.8837
Information: wavefunction orthogonal band 668 0.8870
Information: wavefunction orthogonal band 669 0.8875
Information: wavefunction orthogonal band 670 0.8891
Information: wavefunction orthogonal band 671 0.8926
Information: wavefunction orthogonal band 672 0.8949
Information: wavefunction orthogonal band 673 0.8907
Information: wavefunction orthogonal band 674 0.8982
Information: wavefunction orthogonal band 675 0.8948
Information: wavefunction orthogonal band 676 0.8877
Information: wavefunction orthogonal band 677 0.8970
Information: wavefunction orthogonal band 678 0.8950
Information: wavefunction orthogonal band 679 0.8983
Information: wavefunction orthogonal band 680 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107633726154E+04 0.43010E+00 -0.16783E+00 3391 0.131E+00 0.419E-01
RMM: 2 -0.107634441145E+04 -0.71499E-02 -0.10719E-01 4159 0.358E-01 0.312E-01
RMM: 3 -0.107634553296E+04 -0.11215E-02 -0.23761E-02 4180 0.132E-01 0.192E-01
RMM: 4 -0.107634587808E+04 -0.34512E-03 -0.91037E-03 3789 0.638E-02 0.117E-01
RMM: 5 -0.107634570061E+04 0.17748E-03 -0.33994E-03 3205 0.305E-02 0.631E-02
RMM: 6 -0.107634592825E+04 -0.22764E-03 -0.27143E-03 2763 0.191E-02 0.379E-02
RMM: 7 -0.107634610350E+04 -0.17525E-03 -0.22909E-03 2200 0.138E-02 0.136E-02
RMM: 8 -0.107634630445E+04 -0.20095E-03 -0.21146E-03 2019 0.117E-02 0.882E-03
RMM: 9 -0.107634649969E+04 -0.19524E-03 -0.19953E-03 1920 0.117E-02 0.571E-03
RMM: 10 -0.107634669479E+04 -0.19510E-03 -0.20318E-03 2131 0.155E-02 0.289E-03
RMM: 11 -0.107634687916E+04 -0.18436E-03 -0.18951E-03 1852 0.112E-02 0.277E-03
RMM: 12 -0.107634705433E+04 -0.17518E-03 -0.18043E-03 1750 0.113E-02 0.355E-03
RMM: 13 -0.107634722342E+04 -0.16908E-03 -0.17448E-03 1615 0.125E-02 0.379E-03
RMM: 14 -0.107634738817E+04 -0.16476E-03 -0.17193E-03 1637 0.150E-02 0.417E-03
RMM: 15 -0.107634754709E+04 -0.15892E-03 -0.16650E-03 1578 0.149E-02 0.466E-03
RMM: 16 -0.107634769981E+04 -0.15272E-03 -0.15945E-03 1492 0.152E-02 0.514E-03
RMM: 17 -0.107634784802E+04 -0.14821E-03 -0.15675E-03 1546 0.174E-02 0.570E-03
RMM: 18 -0.107634799444E+04 -0.14642E-03 -0.15439E-03 1563 0.174E-02 0.646E-03
RMM: 19 -0.107634813537E+04 -0.14093E-03 -0.14822E-03 1496 0.156E-02 0.705E-03
RMM: 20 -0.107634826990E+04 -0.13453E-03 -0.14125E-03 1444 0.151E-02 0.767E-03
RMM: 21 -0.107634840091E+04 -0.13100E-03 -0.13859E-03 1466 0.165E-02 0.841E-03
RMM: 22 -0.107634853181E+04 -0.13090E-03 -0.13945E-03 1561 0.169E-02 0.907E-03
RMM: 23 -0.107634865513E+04 -0.12333E-03 -0.13014E-03 1401 0.144E-02 0.974E-03
RMM: 24 -0.107634877530E+04 -0.12016E-03 -0.12808E-03 1518 0.163E-02 0.103E-02
RMM: 25 -0.107634889380E+04 -0.11850E-03 -0.12616E-03 1481 0.166E-02 0.110E-02
RMM: 26 -0.107634900960E+04 -0.11580E-03 -0.12359E-03 1500 0.162E-02 0.115E-02
RMM: 27 -0.107634912101E+04 -0.11141E-03 -0.11819E-03 1445 0.154E-02 0.121E-02
RMM: 28 -0.107634922992E+04 -0.10890E-03 -0.11625E-03 1462 0.163E-02 0.127E-02
RMM: 29 -0.107634933717E+04 -0.10725E-03 -0.11533E-03 1499 0.164E-02 0.133E-02
RMM: 30 -0.107634944113E+04 -0.10396E-03 -0.11109E-03 1439 0.151E-02 0.139E-02
RMM: 31 -0.107634954098E+04 -0.99850E-04 -0.10634E-03 1375 0.147E-02 0.144E-02
RMM: 32 -0.107634964060E+04 -0.99616E-04 -0.10770E-03 1474 0.166E-02 0.150E-02
RMM: 33 -0.107634973656E+04 -0.95956E-04 -0.10334E-03 1422 0.154E-02 0.156E-02
RMM: 34 -0.107634983114E+04 -0.94588E-04 -0.10184E-03 1441 0.154E-02 0.162E-02
RMM: 35 -0.107634992389E+04 -0.92747E-04 -0.10001E-03 1446 0.153E-02 0.167E-02
RMM: 36 -0.107635001380E+04 -0.89908E-04 -0.96517E-04 1382 0.146E-02
338 T= 772. E= -.10762832E+04 F= -.10763500E+04 E0= -.10763008E+04 EK= 0.15470E+02 SP= -.15E+02 SK= 0.23E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107620011207E+04 0.14981E+00 -0.14644E+00 3416 0.121E+00 0.403E-01
RMM: 2 -0.107620602556E+04 -0.59135E-02 -0.91131E-02 4142 0.323E-01 0.303E-01
RMM: 3 -0.107620667078E+04 -0.64522E-03 -0.19580E-02 4053 0.118E-01 0.167E-01
RMM: 4 -0.107620740225E+04 -0.73148E-03 -0.80515E-03 3631 0.587E-02 0.108E-01
RMM: 5 -0.107620709040E+04 0.31186E-03 -0.29468E-03 3119 0.291E-02 0.621E-02
RMM: 6 -0.107620725002E+04 -0.15963E-03 -0.23230E-03 2743 0.193E-02 0.339E-02
RMM: 7 -0.107620741948E+04 -0.16946E-03 -0.19327E-03 2335 0.141E-02 0.169E-02
RMM: 8 -0.107620756903E+04 -0.14955E-03 -0.16933E-03 1983 0.107E-02 0.962E-03
RMM: 9 -0.107620772992E+04 -0.16088E-03 -0.16634E-03 2040 0.119E-02 0.787E-03
RMM: 10 -0.107620788836E+04 -0.15845E-03 -0.16448E-03 2054 0.132E-02 0.449E-03
RMM: 11 -0.107620803639E+04 -0.14803E-03 -0.15170E-03 1747 0.906E-03 0.273E-03
RMM: 12 -0.107620817869E+04 -0.14230E-03 -0.14774E-03 1801 0.119E-02 0.277E-03
RMM: 13 -0.107620831750E+04 -0.13881E-03 -0.14485E-03 1649 0.129E-02 0.328E-03
RMM: 14 -0.107620845276E+04 -0.13525E-03 -0.14192E-03 1618 0.143E-02 0.365E-03
RMM: 15 -0.107620858384E+04 -0.13109E-03 -0.13852E-03 1606 0.151E-02 0.360E-03
RMM: 16 -0.107620871013E+04 -0.12628E-03 -0.13379E-03 1550 0.160E-02 0.420E-03
RMM: 17 -0.107620883400E+04 -0.12387E-03 -0.13209E-03 1627 0.171E-02 0.456E-03
RMM: 18 -0.107620895612E+04 -0.12212E-03 -0.13058E-03 1593 0.171E-02 0.496E-03
RMM: 19 -0.107620907558E+04 -0.11945E-03 -0.12757E-03 1505 0.156E-02 0.551E-03
RMM: 20 -0.107620918889E+04 -0.11331E-03 -0.12252E-03 1475 0.154E-02 0.619E-03
RMM: 21 -0.107620930036E+04 -0.11147E-03 -0.11811E-03 1459 0.152E-02 0.680E-03
RMM: 22 -0.107620941017E+04 -0.10981E-03 -0.11831E-03 1554 0.165E-02 0.738E-03
RMM: 23 -0.107620951753E+04 -0.10736E-03 -0.11440E-03 1456 0.151E-02 0.800E-03
RMM: 24 -0.107620962152E+04 -0.10400E-03 -0.11132E-03 1521 0.155E-02 0.853E-03
RMM: 25 -0.107620972368E+04 -0.10216E-03 -0.10977E-03 1460 0.159E-02 0.914E-03
RMM: 26 -0.107620982395E+04 -0.10026E-03 -0.10791E-03 1489 0.159E-02 0.975E-03
RMM: 27 -0.107620992171E+04 -0.97765E-04 -0.10491E-03 1463 0.155E-02 0.103E-02
RMM: 28 -0.107621001704E+04 -0.95325E-04 -0.10266E-03 1486 0.160E-02 0.108E-02
RMM: 29 -0.107621011160E+04 -0.94560E-04 -0.10244E-03 1487 0.162E-02 0.114E-02
RMM: 30 -0.107621020405E+04 -0.92455E-04 -0.99869E-04 1457 0.157E-02
339 T= 762. E= -.10762788E+04 F= -.10762102E+04 E0= -.10761614E+04 EK= 0.15272E+02 SP= -.15E+02 SK= 0.75E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107633955277E+04 -0.12944E+00 -0.11865E+00 3398 0.111E+00 0.345E-01
RMM: 2 -0.107634512003E+04 -0.55673E-02 -0.76262E-02 4091 0.292E-01 0.268E-01
RMM: 3 -0.107634576310E+04 -0.64307E-03 -0.15982E-02 3934 0.105E-01 0.150E-01
RMM: 4 -0.107634627417E+04 -0.51107E-03 -0.57498E-03 3475 0.507E-02 0.823E-02
RMM: 5 -0.107634614547E+04 0.12870E-03 -0.22471E-03 2970 0.252E-02 0.522E-02
RMM: 6 -0.107634623541E+04 -0.89945E-04 -0.15710E-03 2528 0.167E-02 0.258E-02
RMM: 7 -0.107634637559E+04 -0.14018E-03 -0.14697E-03 2164 0.130E-02 0.127E-02
RMM: 8 -0.107634648776E+04 -0.11217E-03 -0.12497E-03 1889 0.950E-03 0.701E-03
RMM: 9 -0.107634661051E+04 -0.12276E-03 -0.12645E-03 1850 0.108E-02 0.488E-03
RMM: 10 -0.107634673524E+04 -0.12473E-03 -0.13155E-03 2160 0.151E-02 0.328E-03
RMM: 11 -0.107634685426E+04 -0.11902E-03 -0.12247E-03 1732 0.104E-02 0.198E-03
RMM: 12 -0.107634697445E+04 -0.12020E-03 -0.12727E-03 1910 0.139E-02 0.231E-03
RMM: 13 -0.107634709045E+04 -0.11600E-03 -0.12080E-03 1537 0.117E-02 0.312E-03
RMM: 14 -0.107634720551E+04 -0.11506E-03 -0.12149E-03 1539 0.145E-02 0.335E-03
RMM: 15 -0.107634732213E+04 -0.11662E-03 -0.12425E-03 1601 0.156E-02 0.340E-03
RMM: 16 -0.107634743687E+04 -0.11474E-03 -0.12175E-03 1578 0.151E-02 0.342E-03
RMM: 17 -0.107634754815E+04 -0.11128E-03 -0.11918E-03 1518 0.154E-02 0.384E-03
RMM: 18 -0.107634766051E+04 -0.11236E-03 -0.11958E-03 1506 0.164E-02 0.441E-03
RMM: 19 -0.107634777351E+04 -0.11300E-03 -0.12003E-03 1512 0.161E-02 0.503E-03
RMM: 20 -0.107634788445E+04 -0.11094E-03 -0.11762E-03 1462 0.151E-02 0.565E-03
RMM: 21 -0.107634799440E+04 -0.10995E-03 -0.11705E-03 1471 0.155E-02 0.630E-03
RMM: 22 -0.107634810497E+04 -0.11056E-03 -0.11783E-03 1480 0.157E-02 0.694E-03
RMM: 23 -0.107634821445E+04 -0.10948E-03 -0.11647E-03 1482 0.149E-02 0.760E-03
RMM: 24 -0.107634832150E+04 -0.10705E-03 -0.11321E-03 1417 0.142E-02 0.822E-03
RMM: 25 -0.107634842893E+04 -0.10743E-03 -0.11487E-03 1470 0.160E-02 0.891E-03
RMM: 26 -0.107634853572E+04 -0.10679E-03 -0.11458E-03 1493 0.158E-02 0.948E-03
RMM: 27 -0.107634864159E+04 -0.10586E-03 -0.11292E-03 1452 0.154E-02 0.101E-02
RMM: 28 -0.107634874637E+04 -0.10479E-03 -0.11193E-03 1450 0.159E-02 0.107E-02
RMM: 29 -0.107634885211E+04 -0.10574E-03 -0.11335E-03 1499 0.163E-02 0.113E-02
RMM: 30 -0.107634895617E+04 -0.10406E-03 -0.11105E-03 1444 0.154E-02 0.119E-02
RMM: 31 -0.107634905873E+04 -0.10256E-03 -0.10975E-03 1431 0.156E-02 0.125E-02
RMM: 32 -0.107634916162E+04 -0.10289E-03 -0.11007E-03 1462 0.161E-02 0.130E-02
RMM: 33 -0.107634926375E+04 -0.10214E-03 -0.10910E-03 1454 0.157E-02 0.136E-02
RMM: 34 -0.107634936466E+04 -0.10091E-03 -0.10796E-03 1415 0.155E-02 0.142E-02
RMM: 35 -0.107634946627E+04 -0.10161E-03 -0.10883E-03 1463 0.158E-02 0.147E-02
RMM: 36 -0.107634956567E+04 -0.99401E-04 -0.10654E-03 1413 0.151E-02 0.153E-02
RMM: 37 -0.107634966525E+04 -0.99584E-04 -0.10675E-03 1428 0.154E-02 0.158E-02
RMM: 38 -0.107634976424E+04 -0.98988E-04 -0.10594E-03 1428 0.151E-02 0.164E-02
RMM: 39 -0.107634986089E+04 -0.96648E-04 -0.10294E-03 1347 0.143E-02 0.169E-02
RMM: 40 -0.107634995867E+04 -0.97785E-04 -0.10501E-03 1416 0.156E-02 0.174E-02
RMM: 41 -0.107635005512E+04 -0.96451E-04 -0.10277E-03 1358 0.146E-02 0.180E-02
RMM: 42 -0.107635015067E+04 -0.95551E-04 -0.10261E-03 1368 0.147E-02 0.185E-02
RMM: 43 -0.107635024517E+04 -0.94498E-04 -0.10175E-03 1405 0.151E-02 0.190E-02
RMM: 44 -0.107635033927E+04 -0.94102E-04 -0.10104E-03 1409 0.151E-02 0.195E-02
RMM: 45 -0.107635043303E+04 -0.93754E-04 -0.10062E-03 1377 0.147E-02 0.200E-02
RMM: 46 -0.107635052482E+04 -0.91793E-04 -0.98420E-04 1358 0.145E-02
340 T= 763. E= -.10763071E+04 F= -.10763505E+04 E0= -.10763011E+04 EK= 0.15290E+02 SP= -.15E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 657 0.8934
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107636250716E+04 -0.12074E-01 -0.10029E+00 3391 0.102E+00 0.301E-01
RMM: 2 -0.107636752253E+04 -0.50154E-02 -0.66689E-02 4126 0.271E-01 0.230E-01
RMM: 3 -0.107636847596E+04 -0.95343E-03 -0.14698E-02 4035 0.962E-02 0.173E-01
RMM: 4 -0.107636871032E+04 -0.23437E-03 -0.51576E-03 3411 0.458E-02 0.985E-02
RMM: 5 -0.107636872213E+04 -0.11802E-04 -0.32027E-03 3121 0.299E-02 0.471E-02
RMM: 6 -0.107636880371E+04 -0.81584E-04 -0.17340E-03 2288 0.156E-02 0.307E-02
RMM: 7 -0.107636895850E+04 -0.15479E-03 -0.17685E-03 2324 0.130E-02 0.152E-02
RMM: 8 -0.107636909975E+04 -0.14125E-03 -0.15058E-03 1964 0.104E-02 0.876E-03
RMM: 9 -0.107636924007E+04 -0.14032E-03 -0.14663E-03 1793 0.946E-03 0.507E-03
RMM: 10 -0.107636938105E+04 -0.14098E-03 -0.14634E-03 1919 0.124E-02 0.367E-03
RMM: 11 -0.107636951948E+04 -0.13843E-03 -0.14050E-03 1765 0.975E-03 0.327E-03
RMM: 12 -0.107636965246E+04 -0.13298E-03 -0.13919E-03 1782 0.122E-02 0.171E-03
RMM: 13 -0.107636978320E+04 -0.13074E-03 -0.13552E-03 1480 0.113E-02 0.168E-03
RMM: 14 -0.107636990817E+04 -0.12497E-03 -0.13128E-03 1429 0.133E-02 0.233E-03
RMM: 15 -0.107637003544E+04 -0.12727E-03 -0.13474E-03 1534 0.152E-02 0.315E-03
RMM: 16 -0.107637015822E+04 -0.12278E-03 -0.12937E-03 1455 0.146E-02 0.384E-03
RMM: 17 -0.107637027942E+04 -0.12120E-03 -0.12726E-03 1429 0.150E-02 0.457E-03
RMM: 18 -0.107637039883E+04 -0.11941E-03 -0.12642E-03 1477 0.161E-02 0.529E-03
RMM: 19 -0.107637051627E+04 -0.11744E-03 -0.12431E-03 1450 0.153E-02 0.598E-03
RMM: 20 -0.107637063053E+04 -0.11425E-03 -0.12089E-03 1410 0.146E-02 0.667E-03
RMM: 21 -0.107637074362E+04 -0.11310E-03 -0.11952E-03 1401 0.151E-02 0.744E-03
RMM: 22 -0.107637085483E+04 -0.11120E-03 -0.11857E-03 1462 0.158E-02 0.806E-03
RMM: 23 -0.107637096461E+04 -0.10979E-03 -0.11659E-03 1440 0.152E-02 0.877E-03
RMM: 24 -0.107637107104E+04 -0.10642E-03 -0.11288E-03 1442 0.146E-02 0.939E-03
RMM: 25 -0.107637117652E+04 -0.10548E-03 -0.11179E-03 1409 0.147E-02 0.100E-02
RMM: 26 -0.107637127800E+04 -0.10148E-03 -0.10792E-03 1376 0.147E-02 0.107E-02
RMM: 27 -0.107637137981E+04 -0.10181E-03 -0.10911E-03 1459 0.157E-02 0.113E-02
RMM: 28 -0.107637147940E+04 -0.99591E-04 -0.10624E-03 1420 0.151E-02 0.119E-02
RMM: 29 -0.107637157601E+04 -0.96615E-04 -0.10324E-03 1392 0.147E-02 0.125E-02
RMM: 30 -0.107637167209E+04 -0.96079E-04 -0.10301E-03 1427 0.155E-02 0.130E-02
RMM: 31 -0.107637176652E+04 -0.94425E-04 -0.10143E-03 1433 0.153E-02 0.136E-02
RMM: 32 -0.107637185836E+04 -0.91839E-04 -0.98488E-04 1397 0.145E-02
341 T= 757. E= -.10763263E+04 F= -.10763719E+04 E0= -.10763213E+04 EK= 0.15167E+02 SP= -.15E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 654 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107600698566E+04 0.36478E+00 -0.10594E+00 3389 0.105E+00 0.309E-01
RMM: 2 -0.107601232509E+04 -0.53394E-02 -0.70505E-02 4134 0.281E-01 0.234E-01
RMM: 3 -0.107601347718E+04 -0.11521E-02 -0.16662E-02 4097 0.100E-01 0.175E-01
RMM: 4 -0.107601351034E+04 -0.33159E-04 -0.50287E-03 3509 0.458E-02 0.992E-02
RMM: 5 -0.107601357018E+04 -0.59844E-04 -0.29890E-03 3058 0.275E-02 0.408E-02
RMM: 6 -0.107601370491E+04 -0.13473E-03 -0.18825E-03 2340 0.155E-02 0.275E-02
RMM: 7 -0.107601385504E+04 -0.15013E-03 -0.17587E-03 2004 0.112E-02 0.146E-02
RMM: 8 -0.107601400450E+04 -0.14947E-03 -0.15990E-03 2064 0.114E-02 0.563E-03
RMM: 9 -0.107601415854E+04 -0.15404E-03 -0.15742E-03 1820 0.948E-03 0.402E-03
RMM: 10 -0.107601429913E+04 -0.14059E-03 -0.14537E-03 1853 0.113E-02 0.207E-03
RMM: 11 -0.107601444080E+04 -0.14168E-03 -0.14608E-03 1870 0.126E-02 0.160E-03
RMM: 12 -0.107601457355E+04 -0.13275E-03 -0.14009E-03 1818 0.142E-02 0.128E-03
RMM: 13 -0.107601470502E+04 -0.13146E-03 -0.13764E-03 1560 0.132E-02 0.143E-03
RMM: 14 -0.107601482753E+04 -0.12251E-03 -0.12991E-03 1506 0.147E-02 0.184E-03
RMM: 15 -0.107601495093E+04 -0.12340E-03 -0.13174E-03 1517 0.160E-02 0.289E-03
RMM: 16 -0.107601506703E+04 -0.11610E-03 -0.12365E-03 1555 0.159E-02 0.300E-03
RMM: 17 -0.107601518449E+04 -0.11746E-03 -0.12563E-03 1582 0.165E-02 0.343E-03
RMM: 18 -0.107601529412E+04 -0.10963E-03 -0.11635E-03 1467 0.150E-02 0.402E-03
RMM: 19 -0.107601540310E+04 -0.10898E-03 -0.11586E-03 1466 0.152E-02 0.461E-03
RMM: 20 -0.107601550584E+04 -0.10274E-03 -0.11033E-03 1457 0.154E-02 0.523E-03
RMM: 21 -0.107601560970E+04 -0.10386E-03 -0.11146E-03 1536 0.160E-02 0.566E-03
RMM: 22 -0.107601570728E+04 -0.97588E-04 -0.10425E-03 1443 0.143E-02 0.623E-03
RMM: 23 -0.107601580410E+04 -0.96813E-04 -0.10416E-03 1458 0.150E-02 0.679E-03
RMM: 24 -0.107601589597E+04 -0.91873E-04 -0.99044E-04 1461 0.151E-02
342 T= 732. E= -.10763128E+04 F= -.10760159E+04 E0= -.10759651E+04 EK= 0.14673E+02 SP= -.15E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 654 0.8887
Information: wavefunction orthogonal band 655 0.8864
Information: wavefunction orthogonal band 656 0.8917
Information: wavefunction orthogonal band 657 0.8872
Information: wavefunction orthogonal band 658 0.8956
Information: wavefunction orthogonal band 659 0.8982
Information: wavefunction orthogonal band 660 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107543901292E+04 0.57679E+00 -0.10966E+00 3375 0.107E+00 0.310E-01
RMM: 2 -0.107544452802E+04 -0.55151E-02 -0.77669E-02 4151 0.302E-01 0.225E-01
RMM: 3 -0.107544577476E+04 -0.12467E-02 -0.16947E-02 4134 0.107E-01 0.168E-01
RMM: 4 -0.107544608876E+04 -0.31400E-03 -0.49893E-03 3577 0.474E-02 0.979E-02
RMM: 5 -0.107544612080E+04 -0.32046E-04 -0.28174E-03 3080 0.276E-02 0.439E-02
RMM: 6 -0.107544620086E+04 -0.80056E-04 -0.17898E-03 2231 0.160E-02 0.196E-02
RMM: 7 -0.107544635995E+04 -0.15909E-03 -0.16665E-03 2033 0.121E-02 0.107E-02
RMM: 8 -0.107544650694E+04 -0.14698E-03 -0.15250E-03 1922 0.966E-03 0.510E-03
RMM: 9 -0.107544665368E+04 -0.14674E-03 -0.14930E-03 1798 0.101E-02 0.303E-03
RMM: 10 -0.107544679981E+04 -0.14613E-03 -0.15190E-03 2016 0.137E-02 0.157E-03
RMM: 11 -0.107544694103E+04 -0.14122E-03 -0.14509E-03 1834 0.118E-02 0.131E-03
RMM: 12 -0.107544707898E+04 -0.13796E-03 -0.14353E-03 1735 0.128E-02 0.138E-03
RMM: 13 -0.107544721354E+04 -0.13456E-03 -0.14022E-03 1447 0.127E-02 0.178E-03
RMM: 14 -0.107544734518E+04 -0.13164E-03 -0.13850E-03 1466 0.148E-02 0.261E-03
RMM: 15 -0.107544747610E+04 -0.13093E-03 -0.13787E-03 1467 0.152E-02 0.285E-03
RMM: 16 -0.107544760522E+04 -0.12911E-03 -0.13601E-03 1494 0.153E-02 0.337E-03
RMM: 17 -0.107544773116E+04 -0.12594E-03 -0.13228E-03 1442 0.148E-02 0.385E-03
RMM: 18 -0.107544785704E+04 -0.12588E-03 -0.13262E-03 1473 0.156E-02 0.448E-03
RMM: 19 -0.107544797977E+04 -0.12273E-03 -0.12871E-03 1410 0.138E-02 0.503E-03
RMM: 20 -0.107544809947E+04 -0.11970E-03 -0.12588E-03 1407 0.139E-02 0.544E-03
RMM: 21 -0.107544821744E+04 -0.11797E-03 -0.12488E-03 1426 0.148E-02 0.605E-03
RMM: 22 -0.107544833329E+04 -0.11586E-03 -0.12311E-03 1401 0.147E-02 0.663E-03
RMM: 23 -0.107544844748E+04 -0.11419E-03 -0.12144E-03 1451 0.156E-02 0.719E-03
RMM: 24 -0.107544856042E+04 -0.11294E-03 -0.12068E-03 1469 0.162E-02 0.771E-03
RMM: 25 -0.107544867303E+04 -0.11261E-03 -0.12019E-03 1468 0.159E-02 0.818E-03
RMM: 26 -0.107544878072E+04 -0.10769E-03 -0.11424E-03 1384 0.146E-02 0.876E-03
RMM: 27 -0.107544888839E+04 -0.10767E-03 -0.11521E-03 1448 0.162E-02 0.932E-03
RMM: 28 -0.107544899588E+04 -0.10749E-03 -0.11518E-03 1483 0.160E-02 0.980E-03
RMM: 29 -0.107544909897E+04 -0.10310E-03 -0.10927E-03 1366 0.143E-02 0.104E-02
RMM: 30 -0.107544920140E+04 -0.10243E-03 -0.10962E-03 1417 0.159E-02 0.109E-02
RMM: 31 -0.107544930498E+04 -0.10358E-03 -0.11137E-03 1486 0.162E-02 0.113E-02
RMM: 32 -0.107544940378E+04 -0.98801E-04 -0.10539E-03 1381 0.138E-02 0.119E-02
RMM: 33 -0.107544950162E+04 -0.97842E-04 -0.10456E-03 1419 0.146E-02 0.123E-02
RMM: 34 -0.107544959758E+04 -0.95960E-04 -0.10293E-03 1390 0.151E-02 0.128E-02
RMM: 35 -0.107544969435E+04 -0.96771E-04 -0.10425E-03 1432 0.153E-02 0.133E-02
RMM: 36 -0.107544978630E+04 -0.91953E-04 -0.98084E-04 1341 0.138E-02
343 T= 698. E= -.10762805E+04 F= -.10754498E+04 E0= -.10753995E+04 EK= 0.13979E+02 SP= -.15E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 654 0.8888
Information: wavefunction orthogonal band 655 0.8815
Information: wavefunction orthogonal band 656 0.8866
Information: wavefunction orthogonal band 657 0.8973
Information: wavefunction orthogonal band 658 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107505696577E+04 0.39273E+00 -0.11322E+00 3380 0.107E+00 0.324E-01
RMM: 2 -0.107506224530E+04 -0.52795E-02 -0.76584E-02 4095 0.301E-01 0.236E-01
RMM: 3 -0.107506297251E+04 -0.72720E-03 -0.15798E-02 3976 0.109E-01 0.133E-01
RMM: 4 -0.107506332894E+04 -0.35643E-03 -0.50434E-03 3625 0.501E-02 0.721E-02
RMM: 5 -0.107506342379E+04 -0.94855E-04 -0.24591E-03 2881 0.245E-02 0.472E-02
RMM: 6 -0.107506353559E+04 -0.11179E-03 -0.16569E-03 2263 0.165E-02 0.202E-02
RMM: 7 -0.107506369179E+04 -0.15620E-03 -0.16757E-03 2092 0.138E-02 0.934E-03
RMM: 8 -0.107506383226E+04 -0.14047E-03 -0.14406E-03 1968 0.108E-02 0.691E-03
RMM: 9 -0.107506397566E+04 -0.14340E-03 -0.14843E-03 1858 0.119E-02 0.470E-03
RMM: 10 -0.107506411369E+04 -0.13804E-03 -0.14730E-03 2170 0.164E-02 0.246E-03
RMM: 11 -0.107506425299E+04 -0.13930E-03 -0.14407E-03 1849 0.119E-02 0.200E-03
RMM: 12 -0.107506438396E+04 -0.13096E-03 -0.13754E-03 1888 0.129E-02 0.174E-03
RMM: 13 -0.107506451509E+04 -0.13113E-03 -0.13653E-03 1657 0.124E-02 0.130E-03
RMM: 14 -0.107506464192E+04 -0.12683E-03 -0.13414E-03 1642 0.152E-02 0.105E-03
RMM: 15 -0.107506476966E+04 -0.12775E-03 -0.13523E-03 1620 0.157E-02 0.809E-04
RMM: 16 -0.107506489508E+04 -0.12541E-03 -0.13300E-03 1648 0.161E-02 0.741E-04
RMM: 17 -0.107506501832E+04 -0.12324E-03 -0.12938E-03 1539 0.143E-02 0.739E-04
RMM: 18 -0.107506513892E+04 -0.12060E-03 -0.12761E-03 1505 0.152E-02 0.911E-04
RMM: 19 -0.107506525771E+04 -0.11879E-03 -0.12561E-03 1466 0.148E-02 0.146E-03
RMM: 20 -0.107506537579E+04 -0.11808E-03 -0.12540E-03 1508 0.151E-02 0.205E-03
RMM: 21 -0.107506549108E+04 -0.11529E-03 -0.12151E-03 1413 0.136E-02 0.255E-03
RMM: 22 -0.107506560343E+04 -0.11234E-03 -0.11929E-03 1435 0.143E-02 0.308E-03
RMM: 23 -0.107506571488E+04 -0.11145E-03 -0.11845E-03 1423 0.147E-02 0.362E-03
RMM: 24 -0.107506582487E+04 -0.10999E-03 -0.11772E-03 1495 0.155E-02 0.417E-03
RMM: 25 -0.107506593294E+04 -0.10807E-03 -0.11552E-03 1441 0.152E-02 0.470E-03
RMM: 26 -0.107506603939E+04 -0.10645E-03 -0.11377E-03 1458 0.155E-02 0.520E-03
RMM: 27 -0.107506614426E+04 -0.10487E-03 -0.11190E-03 1438 0.156E-02 0.573E-03
RMM: 28 -0.107506624856E+04 -0.10430E-03 -0.11216E-03 1481 0.162E-02 0.619E-03
RMM: 29 -0.107506635135E+04 -0.10279E-03 -0.10969E-03 1457 0.151E-02 0.666E-03
RMM: 30 -0.107506645179E+04 -0.10044E-03 -0.10718E-03 1407 0.148E-02 0.713E-03
RMM: 31 -0.107506655166E+04 -0.99870E-04 -0.10709E-03 1424 0.156E-02 0.760E-03
RMM: 32 -0.107506664934E+04 -0.97679E-04 -0.10545E-03 1443 0.155E-02 0.806E-03
RMM: 33 -0.107506674580E+04 -0.96458E-04 -0.10319E-03 1408 0.149E-02 0.849E-03
RMM: 34 -0.107506684037E+04 -0.94568E-04 -0.10178E-03 1416 0.155E-02 0.897E-03
RMM: 35 -0.107506693497E+04 -0.94603E-04 -0.10253E-03 1445 0.159E-02 0.942E-03
RMM: 36 -0.107506702695E+04 -0.91978E-04 -0.98943E-04 1402 0.148E-02
344 T= 672. E= -.10762628E+04 F= -.10750670E+04 E0= -.10750169E+04 EK= 0.13463E+02 SP= -.15E+02 SK= 0.31E-01
Information: wavefunction orthogonal band 657 0.8964
Information: wavefunction orthogonal band 656 0.8895
Information: wavefunction orthogonal band 657 0.8888
Information: wavefunction orthogonal band 658 0.8883
Information: wavefunction orthogonal band 659 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107508968077E+04 -0.22746E-01 -0.11203E+00 3423 0.105E+00 0.323E-01
RMM: 2 -0.107509484580E+04 -0.51650E-02 -0.75985E-02 4069 0.289E-01 0.252E-01
RMM: 3 -0.107509531821E+04 -0.47241E-03 -0.15309E-02 3879 0.104E-01 0.159E-01
RMM: 4 -0.107509578783E+04 -0.46962E-03 -0.68821E-03 3515 0.527E-02 0.969E-02
RMM: 5 -0.107509565521E+04 0.13263E-03 -0.27516E-03 3039 0.266E-02 0.554E-02
RMM: 6 -0.107509584291E+04 -0.18771E-03 -0.21124E-03 2600 0.168E-02 0.264E-02
RMM: 7 -0.107509600274E+04 -0.15982E-03 -0.18025E-03 2037 0.117E-02 0.143E-02
RMM: 8 -0.107509615455E+04 -0.15182E-03 -0.16558E-03 1924 0.103E-02 0.797E-03
RMM: 9 -0.107509631052E+04 -0.15596E-03 -0.16088E-03 1893 0.119E-02 0.570E-03
RMM: 10 -0.107509646823E+04 -0.15771E-03 -0.16577E-03 2184 0.156E-02 0.274E-03
RMM: 11 -0.107509661499E+04 -0.14676E-03 -0.15108E-03 1793 0.101E-02 0.194E-03
RMM: 12 -0.107509675512E+04 -0.14013E-03 -0.14537E-03 1800 0.117E-02 0.196E-03
RMM: 13 -0.107509689046E+04 -0.13534E-03 -0.14177E-03 1548 0.132E-02 0.220E-03
RMM: 14 -0.107509702428E+04 -0.13382E-03 -0.14165E-03 1588 0.158E-02 0.287E-03
RMM: 15 -0.107509715347E+04 -0.12920E-03 -0.13611E-03 1500 0.147E-02 0.342E-03
RMM: 16 -0.107509727871E+04 -0.12523E-03 -0.13228E-03 1510 0.151E-02 0.405E-03
RMM: 17 -0.107509739976E+04 -0.12105E-03 -0.12802E-03 1503 0.148E-02 0.430E-03
RMM: 18 -0.107509751783E+04 -0.11807E-03 -0.12568E-03 1541 0.155E-02 0.453E-03
RMM: 19 -0.107509763190E+04 -0.11407E-03 -0.12162E-03 1714 0.156E-02 0.479E-03
RMM: 20 -0.107509774462E+04 -0.11272E-03 -0.12067E-03 1817 0.161E-02 0.560E-03
RMM: 21 -0.107509785309E+04 -0.10847E-03 -0.11608E-03 1514 0.144E-02 0.574E-03
RMM: 22 -0.107509795698E+04 -0.10389E-03 -0.11071E-03 1456 0.135E-02 0.575E-03
RMM: 23 -0.107509805808E+04 -0.10110E-03 -0.10804E-03 1469 0.139E-02 0.608E-03
RMM: 24 -0.107509815730E+04 -0.99214E-04 -0.10672E-03 1519 0.143E-02 0.626E-03
RMM: 25 -0.107509825288E+04 -0.95579E-04 -0.10223E-03 1436 0.135E-02 0.654E-03
RMM: 26 -0.107509834465E+04 -0.91775E-04 -0.99245E-04 1451 0.146E-02
345 T= 666. E= -.10762759E+04 F= -.10750983E+04 E0= -.10750479E+04 EK= 0.13348E+02 SP= -.15E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 657 0.8955
Information: wavefunction orthogonal band 658 0.8873
Information: wavefunction orthogonal band 659 0.8972
Information: wavefunction orthogonal band 661 0.8916
Information: wavefunction orthogonal band 667 0.8987
Information: wavefunction orthogonal band 656 0.8579
Information: wavefunction orthogonal band 657 0.8726
Information: wavefunction orthogonal band 658 0.8703
Information: wavefunction orthogonal band 659 0.8727
Information: wavefunction orthogonal band 660 0.8744
Information: wavefunction orthogonal band 661 0.8818
Information: wavefunction orthogonal band 662 0.8808
Information: wavefunction orthogonal band 664 0.8655
Information: wavefunction orthogonal band 666 0.8811
Information: wavefunction orthogonal band 672 0.8988
Information: wavefunction orthogonal band 675 0.8735
Information: wavefunction orthogonal band 677 0.8982
Information: wavefunction orthogonal band 678 0.8919
Information: wavefunction orthogonal band 679 0.8879
Information: wavefunction orthogonal band 680 0.8949
Information: wavefunction orthogonal band 681 0.8913
Information: wavefunction orthogonal band 682 0.8953
Information: wavefunction orthogonal band 683 0.8908
Information: wavefunction orthogonal band 684 0.8938
Information: wavefunction orthogonal band 685 0.8921
Information: wavefunction orthogonal band 687 0.8907
Information: wavefunction orthogonal band 689 0.8996
Information: wavefunction orthogonal band 692 0.8970
Information: wavefunction orthogonal band 780 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107538299749E+04 -0.28474E+00 -0.11343E+00 3400 0.105E+00 0.324E-01
RMM: 2 -0.107538810820E+04 -0.51107E-02 -0.74830E-02 4100 0.286E-01 0.259E-01
RMM: 3 -0.107538845674E+04 -0.34854E-03 -0.14802E-02 3865 0.101E-01 0.163E-01
RMM: 4 -0.107538895498E+04 -0.49825E-03 -0.67202E-03 3480 0.528E-02 0.937E-02
RMM: 5 -0.107538882992E+04 0.12507E-03 -0.28913E-03 3066 0.274E-02 0.577E-02
RMM: 6 -0.107538894175E+04 -0.11183E-03 -0.19460E-03 2589 0.174E-02 0.367E-02
RMM: 7 -0.107538910623E+04 -0.16447E-03 -0.17738E-03 2211 0.132E-02 0.145E-02
RMM: 8 -0.107538924310E+04 -0.13687E-03 -0.14935E-03 1913 0.992E-03 0.915E-03
RMM: 9 -0.107538938491E+04 -0.14182E-03 -0.14847E-03 1887 0.118E-02 0.737E-03
RMM: 10 -0.107538952735E+04 -0.14244E-03 -0.15050E-03 2122 0.159E-02 0.451E-03
RMM: 11 -0.107538966282E+04 -0.13547E-03 -0.13999E-03 1797 0.103E-02 0.208E-03
RMM: 12 -0.107538978800E+04 -0.12518E-03 -0.13095E-03 1807 0.124E-02 0.160E-03
RMM: 13 -0.107538991276E+04 -0.12476E-03 -0.13151E-03 1620 0.143E-02 0.155E-03
RMM: 14 -0.107539003342E+04 -0.12065E-03 -0.13016E-03 1688 0.172E-02 0.156E-03
RMM: 15 -0.107539015200E+04 -0.11858E-03 -0.12560E-03 1526 0.148E-02 0.170E-03
RMM: 16 -0.107539026332E+04 -0.11132E-03 -0.11831E-03 1508 0.151E-02 0.247E-03
RMM: 17 -0.107539037414E+04 -0.11082E-03 -0.11818E-03 1566 0.159E-02 0.225E-03
RMM: 18 -0.107539048073E+04 -0.10659E-03 -0.11424E-03 1638 0.162E-02 0.187E-03
RMM: 19 -0.107539058522E+04 -0.10448E-03 -0.11166E-03 1570 0.151E-02 0.176E-03
RMM: 20 -0.107539068431E+04 -0.99094E-04 -0.10636E-03 1509 0.151E-02 0.197E-03
RMM: 21 -0.107539078334E+04 -0.99033E-04 -0.10678E-03 1512 0.156E-02 0.231E-03
RMM: 22 -0.107539087728E+04 -0.93940E-04 -0.10111E-03 1476 0.147E-02 0.273E-03
RMM: 23 -0.107539097023E+04 -0.92949E-04 -0.10019E-03 1488 0.149E-02 0.319E-03
RMM: 24 -0.107539105932E+04 -0.89084E-04 -0.96396E-04 1504 0.149E-02
346 T= 674. E= -.10763043E+04 F= -.10753911E+04 E0= -.10753407E+04 EK= 0.13497E+02 SP= -.14E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 657 0.8800
Information: wavefunction orthogonal band 658 0.8803
Information: wavefunction orthogonal band 659 0.8879
Information: wavefunction orthogonal band 660 0.8920
Information: wavefunction orthogonal band 661 0.8908
Information: wavefunction orthogonal band 662 0.8934
Information: wavefunction orthogonal band 663 0.8897
Information: wavefunction orthogonal band 664 0.8925
Information: wavefunction orthogonal band 665 0.8968
Information: wavefunction orthogonal band 666 0.8940
Information: wavefunction orthogonal band 667 0.8974
Information: wavefunction orthogonal band 668 0.8937
Information: wavefunction orthogonal band 669 0.8972
Information: wavefunction orthogonal band 672 0.8979
Information: wavefunction orthogonal band 654 0.8754
Information: wavefunction orthogonal band 655 0.8808
Information: wavefunction orthogonal band 656 0.8803
Information: wavefunction orthogonal band 657 0.8688
Information: wavefunction orthogonal band 658 0.8710
Information: wavefunction orthogonal band 659 0.8737
Information: wavefunction orthogonal band 660 0.8841
Information: wavefunction orthogonal band 661 0.8798
Information: wavefunction orthogonal band 662 0.8975
Information: wavefunction orthogonal band 667 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107557348869E+04 -0.18252E+00 -0.11999E+00 3396 0.110E+00 0.328E-01
RMM: 2 -0.107557893521E+04 -0.54465E-02 -0.77231E-02 4104 0.298E-01 0.258E-01
RMM: 3 -0.107557934730E+04 -0.41210E-03 -0.15061E-02 3944 0.104E-01 0.155E-01
RMM: 4 -0.107557989760E+04 -0.55030E-03 -0.61271E-03 3521 0.518E-02 0.956E-02
RMM: 5 -0.107557969779E+04 0.19981E-03 -0.26069E-03 3086 0.266E-02 0.546E-02
RMM: 6 -0.107557982991E+04 -0.13211E-03 -0.18053E-03 2486 0.168E-02 0.265E-02
RMM: 7 -0.107557997569E+04 -0.14578E-03 -0.15678E-03 1967 0.119E-02 0.963E-03
RMM: 8 -0.107558011563E+04 -0.13993E-03 -0.14548E-03 1920 0.107E-02 0.692E-03
RMM: 9 -0.107558025662E+04 -0.14099E-03 -0.14468E-03 1897 0.121E-02 0.397E-03
RMM: 10 -0.107558039992E+04 -0.14330E-03 -0.15211E-03 2179 0.163E-02 0.265E-03
RMM: 11 -0.107558053554E+04 -0.13562E-03 -0.13966E-03 1750 0.102E-02 0.196E-03
RMM: 12 -0.107558066815E+04 -0.13261E-03 -0.13827E-03 1795 0.127E-02 0.211E-03
RMM: 13 -0.107558080006E+04 -0.13191E-03 -0.13920E-03 1583 0.146E-02 0.266E-03
RMM: 14 -0.107558093275E+04 -0.13268E-03 -0.14115E-03 1621 0.162E-02 0.361E-03
RMM: 15 -0.107558106243E+04 -0.12968E-03 -0.13665E-03 1485 0.145E-02 0.418E-03
RMM: 16 -0.107558119122E+04 -0.12879E-03 -0.13621E-03 1525 0.155E-02 0.521E-03
RMM: 17 -0.107558131898E+04 -0.12775E-03 -0.13641E-03 1520 0.163E-02 0.615E-03
RMM: 18 -0.107558144653E+04 -0.12755E-03 -0.13862E-03 1520 0.169E-02 0.665E-03
RMM: 19 -0.107558157699E+04 -0.13046E-03 -0.14288E-03 1559 0.165E-02 0.793E-03
RMM: 20 -0.107558170765E+04 -0.13066E-03 -0.14889E-03 1481 0.155E-02 0.870E-03
RMM: 21 -0.107558184245E+04 -0.13480E-03 -0.16479E-03 1458 0.157E-02 0.906E-03
RMM: 22 -0.107558193448E+04 -0.92028E-04 -0.14499E-03 1503 0.172E-02 0.979E-03
RMM: 23 -0.107558205447E+04 -0.11999E-03 -0.12612E-03 1457 0.154E-02 0.110E-02
RMM: 24 -0.107558217254E+04 -0.11807E-03 -0.12624E-03 1510 0.159E-02 0.114E-02
RMM: 25 -0.107558228993E+04 -0.11738E-03 -0.12433E-03 1488 0.155E-02 0.122E-02
RMM: 26 -0.107558240426E+04 -0.11433E-03 -0.12149E-03 1431 0.154E-02 0.128E-02
RMM: 27 -0.107558252030E+04 -0.11604E-03 -0.12339E-03 1504 0.165E-02 0.137E-02
RMM: 28 -0.107558263227E+04 -0.11197E-03 -0.11896E-03 1428 0.155E-02 0.143E-02
RMM: 29 -0.107558274556E+04 -0.11330E-03 -0.12104E-03 1513 0.168E-02 0.150E-02
RMM: 30 -0.107558285692E+04 -0.11136E-03 -0.11856E-03 1470 0.158E-02 0.157E-02
RMM: 31 -0.107558296680E+04 -0.10988E-03 -0.11736E-03 1450 0.158E-02 0.164E-02
RMM: 32 -0.107558307505E+04 -0.10825E-03 -0.11619E-03 1467 0.160E-02 0.170E-02
RMM: 33 -0.107558318249E+04 -0.10744E-03 -0.11496E-03 1455 0.159E-02 0.176E-02
RMM: 34 -0.107558328935E+04 -0.10686E-03 -0.11413E-03 1453 0.157E-02 0.182E-02
RMM: 35 -0.107558339533E+04 -0.10598E-03 -0.11328E-03 1463 0.154E-02 0.188E-02
RMM: 36 -0.107558349899E+04 -0.10366E-03 -0.11039E-03 1392 0.147E-02 0.194E-02
RMM: 37 -0.107558360224E+04 -0.10324E-03 -0.10982E-03 1402 0.148E-02 0.200E-02
RMM: 38 -0.107558370236E+04 -0.10013E-03 -0.10650E-03 1365 0.148E-02 0.206E-02
RMM: 39 -0.107558380307E+04 -0.10070E-03 -0.10846E-03 1426 0.162E-02 0.212E-02
RMM: 40 -0.107558390337E+04 -0.10030E-03 -0.10750E-03 1443 0.157E-02 0.217E-02
RMM: 41 -0.107558400163E+04 -0.98262E-04 -0.10506E-03 1413 0.149E-02 0.223E-02
RMM: 42 -0.107558409985E+04 -0.98219E-04 -0.10515E-03 1407 0.150E-02 0.229E-02
RMM: 43 -0.107558419542E+04 -0.95575E-04 -0.10188E-03 1347 0.142E-02 0.234E-02
RMM: 44 -0.107558429033E+04 -0.94904E-04 -0.10144E-03 1370 0.148E-02 0.240E-02
RMM: 45 -0.107558438502E+04 -0.94691E-04 -0.10181E-03 1429 0.152E-02 0.246E-02
RMM: 46 -0.107558447745E+04 -0.92431E-04 -0.99102E-04 1362 0.145E-02
347 T= 677. E= -.10763184E+04 F= -.10755845E+04 E0= -.10755338E+04 EK= 0.13573E+02 SP= -.14E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 654 0.8966
Information: wavefunction orthogonal band 779 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107548049969E+04 0.10389E+00 -0.13127E+00 3373 0.117E+00 0.357E-01
RMM: 2 -0.107548663122E+04 -0.61315E-02 -0.87852E-02 4170 0.325E-01 0.270E-01
RMM: 3 -0.107548763858E+04 -0.10074E-02 -0.18607E-02 4142 0.114E-01 0.192E-01
RMM: 4 -0.107548787423E+04 -0.23565E-03 -0.68851E-03 3631 0.555E-02 0.111E-01
RMM: 5 -0.107548778478E+04 0.89456E-04 -0.31901E-03 3161 0.304E-02 0.516E-02
RMM: 6 -0.107548789425E+04 -0.10947E-03 -0.19422E-03 2496 0.169E-02 0.328E-02
RMM: 7 -0.107548806360E+04 -0.16935E-03 -0.18745E-03 2236 0.138E-02 0.121E-02
RMM: 8 -0.107548821888E+04 -0.15528E-03 -0.16306E-03 1947 0.106E-02 0.760E-03
RMM: 9 -0.107548837474E+04 -0.15586E-03 -0.16034E-03 1785 0.105E-02 0.525E-03
RMM: 10 -0.107548853159E+04 -0.15685E-03 -0.16490E-03 2112 0.158E-02 0.303E-03
RMM: 11 -0.107548868514E+04 -0.15354E-03 -0.15778E-03 1869 0.112E-02 0.209E-03
RMM: 12 -0.107548883047E+04 -0.14534E-03 -0.15020E-03 1669 0.118E-02 0.175E-03
RMM: 13 -0.107548897470E+04 -0.14422E-03 -0.15102E-03 1536 0.147E-02 0.207E-03
RMM: 14 -0.107548912068E+04 -0.14599E-03 -0.15487E-03 1675 0.176E-02 0.295E-03
RMM: 15 -0.107548926369E+04 -0.14301E-03 -0.14958E-03 1483 0.142E-02 0.335E-03
RMM: 16 -0.107548940187E+04 -0.13818E-03 -0.14548E-03 1499 0.147E-02 0.399E-03
RMM: 17 -0.107548953826E+04 -0.13639E-03 -0.14338E-03 1492 0.152E-02 0.455E-03
RMM: 18 -0.107548967263E+04 -0.13437E-03 -0.14175E-03 1472 0.157E-02 0.512E-03
RMM: 19 -0.107548980613E+04 -0.13350E-03 -0.14109E-03 1522 0.154E-02 0.564E-03
RMM: 20 -0.107548993498E+04 -0.12885E-03 -0.13565E-03 1426 0.147E-02 0.614E-03
RMM: 21 -0.107549006301E+04 -0.12803E-03 -0.13512E-03 1481 0.156E-02 0.670E-03
RMM: 22 -0.107549018944E+04 -0.12642E-03 -0.13376E-03 1475 0.155E-02 0.732E-03
RMM: 23 -0.107549031314E+04 -0.12370E-03 -0.13035E-03 1456 0.146E-02 0.776E-03
RMM: 24 -0.107549043283E+04 -0.11969E-03 -0.12621E-03 1411 0.146E-02 0.842E-03
RMM: 25 -0.107549055247E+04 -0.11964E-03 -0.12786E-03 1501 0.166E-02 0.879E-03
RMM: 26 -0.107549066948E+04 -0.11702E-03 -0.12490E-03 1479 0.160E-02 0.921E-03
RMM: 27 -0.107549078433E+04 -0.11485E-03 -0.12265E-03 1460 0.158E-02 0.960E-03
RMM: 28 -0.107549089747E+04 -0.11314E-03 -0.12055E-03 1484 0.162E-02 0.102E-02
RMM: 29 -0.107549100932E+04 -0.11185E-03 -0.11958E-03 1481 0.162E-02 0.106E-02
RMM: 30 -0.107549111862E+04 -0.10930E-03 -0.11693E-03 1432 0.158E-02 0.111E-02
RMM: 31 -0.107549122559E+04 -0.10697E-03 -0.11433E-03 1435 0.158E-02 0.117E-02
RMM: 32 -0.107549133199E+04 -0.10639E-03 -0.11442E-03 1511 0.164E-02 0.120E-02
RMM: 33 -0.107549143613E+04 -0.10414E-03 -0.11136E-03 1458 0.155E-02 0.126E-02
RMM: 34 -0.107549153793E+04 -0.10181E-03 -0.10854E-03 1413 0.150E-02 0.132E-02
RMM: 35 -0.107549163830E+04 -0.10037E-03 -0.10772E-03 1431 0.155E-02 0.136E-02
RMM: 36 -0.107549173705E+04 -0.98741E-04 -0.10594E-03 1423 0.152E-02 0.141E-02
RMM: 37 -0.107549183335E+04 -0.96308E-04 -0.10352E-03 1401 0.152E-02 0.146E-02
RMM: 38 -0.107549192805E+04 -0.94694E-04 -0.10260E-03 1411 0.156E-02 0.150E-02
RMM: 39 -0.107549202131E+04 -0.93262E-04 -0.10036E-03 1402 0.155E-02 0.155E-02
RMM: 40 -0.107549211378E+04 -0.92467E-04 -0.10022E-03 1433 0.157E-02 0.160E-02
RMM: 41 -0.107549220360E+04 -0.89826E-04 -0.96722E-04 1390 0.148E-02
348 T= 669. E= -.10763100E+04 F= -.10754922E+04 E0= -.10754406E+04 EK= 0.13399E+02 SP= -.14E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 771 0.8936
Information: wavefunction orthogonal band 778 0.8905
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107526010550E+04 0.23201E+00 -0.13527E+00 3370 0.117E+00 0.384E-01
RMM: 2 -0.107526619426E+04 -0.60888E-02 -0.92977E-02 4180 0.326E-01 0.288E-01
RMM: 3 -0.107526710697E+04 -0.91271E-03 -0.20158E-02 4166 0.117E-01 0.204E-01
RMM: 4 -0.107526729234E+04 -0.18537E-03 -0.75270E-03 3621 0.581E-02 0.113E-01
RMM: 5 -0.107526715814E+04 0.13420E-03 -0.32647E-03 3204 0.321E-02 0.586E-02
RMM: 6 -0.107526721083E+04 -0.52688E-04 -0.18316E-03 2657 0.182E-02 0.376E-02
RMM: 7 -0.107526736913E+04 -0.15830E-03 -0.17514E-03 2482 0.148E-02 0.176E-02
RMM: 8 -0.107526749226E+04 -0.12314E-03 -0.13844E-03 1955 0.103E-02 0.983E-03
RMM: 9 -0.107526762101E+04 -0.12874E-03 -0.13560E-03 1833 0.104E-02 0.629E-03
RMM: 10 -0.107526775223E+04 -0.13123E-03 -0.13645E-03 2007 0.135E-02 0.543E-03
RMM: 11 -0.107526787626E+04 -0.12403E-03 -0.12765E-03 1842 0.979E-03 0.340E-03
RMM: 12 -0.107526799121E+04 -0.11495E-03 -0.12025E-03 1673 0.111E-02 0.186E-03
RMM: 13 -0.107526810394E+04 -0.11273E-03 -0.11937E-03 1584 0.136E-02 0.168E-03
RMM: 14 -0.107526821516E+04 -0.11122E-03 -0.11948E-03 1613 0.155E-02 0.212E-03
RMM: 15 -0.107526832105E+04 -0.10589E-03 -0.11238E-03 1488 0.139E-02 0.278E-03
RMM: 16 -0.107526842597E+04 -0.10492E-03 -0.11284E-03 1608 0.162E-02 0.315E-03
RMM: 17 -0.107526852575E+04 -0.99783E-04 -0.10588E-03 1446 0.147E-02 0.376E-03
RMM: 18 -0.107526862393E+04 -0.98184E-04 -0.10585E-03 1500 0.164E-02 0.411E-03
RMM: 19 -0.107526871939E+04 -0.95459E-04 -0.10285E-03 1491 0.155E-02 0.466E-03
RMM: 20 -0.107526881059E+04 -0.91194E-04 -0.97831E-04 1437 0.146E-02
349 T= 655. E= -.10762879E+04 F= -.10752688E+04 E0= -.10752172E+04 EK= 0.13125E+02 SP= -.14E+02 SK= 0.62E-02
Information: wavefunction orthogonal band 672 0.8969
Information: wavefunction orthogonal band 673 0.8981
Information: wavefunction orthogonal band 674 0.8928
Information: wavefunction orthogonal band 675 0.8952
Information: wavefunction orthogonal band 676 0.8994
Information: wavefunction orthogonal band 677 0.8925
Information: wavefunction orthogonal band 678 0.8900
Information: wavefunction orthogonal band 679 0.8923
Information: wavefunction orthogonal band 681 0.8949
Information: wavefunction orthogonal band 684 0.8954
Information: wavefunction orthogonal band 685 0.8947
Information: wavefunction orthogonal band 687 0.8986
Information: wavefunction orthogonal band 688 0.8978
Information: wavefunction orthogonal band 690 0.8992
Information: wavefunction orthogonal band 691 0.8999
Information: wavefunction orthogonal band 664 0.8988
Information: wavefunction orthogonal band 665 0.8995
Information: wavefunction orthogonal band 666 0.8907
Information: wavefunction orthogonal band 667 0.8939
Information: wavefunction orthogonal band 668 0.8965
Information: wavefunction orthogonal band 669 0.8939
Information: wavefunction orthogonal band 670 0.8948
Information: wavefunction orthogonal band 671 0.8917
Information: wavefunction orthogonal band 672 0.8796
Information: wavefunction orthogonal band 673 0.8957
Information: wavefunction orthogonal band 674 0.8845
Information: wavefunction orthogonal band 675 0.8854
Information: wavefunction orthogonal band 676 0.8861
Information: wavefunction orthogonal band 678 0.8952
Information: wavefunction orthogonal band 679 0.8886
Information: wavefunction orthogonal band 680 0.8863
Information: wavefunction orthogonal band 681 0.8973
Information: wavefunction orthogonal band 682 0.8890
Information: wavefunction orthogonal band 683 0.8991
Information: wavefunction orthogonal band 685 0.8939
Information: wavefunction orthogonal band 686 0.8946
Information: wavefunction orthogonal band 688 0.8989
Information: wavefunction orthogonal band 689 0.8983
Information: wavefunction orthogonal band 690 0.8938
Information: wavefunction orthogonal band 691 0.8956
Information: wavefunction orthogonal band 695 0.8992
Information: wavefunction orthogonal band 698 0.8964
Information: wavefunction orthogonal band 700 0.8966
Information: wavefunction orthogonal band 702 0.8999
Information: wavefunction orthogonal band 704 0.8991
Information: wavefunction orthogonal band 745 0.8994
Information: wavefunction orthogonal band 751 0.8939
Information: wavefunction orthogonal band 755 0.8981
Information: wavefunction orthogonal band 760 0.8991
Information: wavefunction orthogonal band 771 0.8886
Information: wavefunction orthogonal band 772 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107522658494E+04 0.42134E-01 -0.13166E+00 3393 0.111E+00 0.389E-01
RMM: 2 -0.107523220521E+04 -0.56203E-02 -0.86372E-02 4118 0.298E-01 0.302E-01
RMM: 3 -0.107523253901E+04 -0.33380E-03 -0.18320E-02 4034 0.109E-01 0.155E-01
RMM: 4 -0.107523315803E+04 -0.61903E-03 -0.73386E-03 3579 0.552E-02 0.995E-02
RMM: 5 -0.107523285907E+04 0.29896E-03 -0.20952E-03 2974 0.269E-02 0.632E-02
RMM: 6 -0.107523297569E+04 -0.11662E-03 -0.18749E-03 2789 0.201E-02 0.260E-02
RMM: 7 -0.107523308503E+04 -0.10934E-03 -0.12740E-03 2095 0.127E-02 0.155E-02
RMM: 8 -0.107523319072E+04 -0.10569E-03 -0.12008E-03 1967 0.107E-02 0.101E-02
RMM: 9 -0.107523330475E+04 -0.11403E-03 -0.11844E-03 1965 0.105E-02 0.851E-03
RMM: 10 -0.107523341822E+04 -0.11347E-03 -0.11761E-03 1876 0.983E-03 0.256E-03
RMM: 11 -0.107523352726E+04 -0.10904E-03 -0.11240E-03 1772 0.927E-03 0.227E-03
RMM: 12 -0.107523363563E+04 -0.10837E-03 -0.11308E-03 1789 0.111E-02 0.254E-03
RMM: 13 -0.107523374120E+04 -0.10557E-03 -0.11042E-03 1544 0.120E-02 0.342E-03
RMM: 14 -0.107523385020E+04 -0.10900E-03 -0.11613E-03 1603 0.149E-02 0.327E-03
RMM: 15 -0.107523395610E+04 -0.10590E-03 -0.11193E-03 1508 0.140E-02 0.301E-03
RMM: 16 -0.107523406198E+04 -0.10588E-03 -0.11291E-03 1599 0.154E-02 0.299E-03
RMM: 17 -0.107523416681E+04 -0.10483E-03 -0.11199E-03 1504 0.154E-02 0.319E-03
RMM: 18 -0.107523427319E+04 -0.10638E-03 -0.11440E-03 1552 0.165E-02 0.348E-03
RMM: 19 -0.107523437984E+04 -0.10665E-03 -0.11502E-03 1502 0.158E-02 0.439E-03
RMM: 20 -0.107523448238E+04 -0.10254E-03 -0.11291E-03 1465 0.153E-02 0.502E-03
RMM: 21 -0.107523458634E+04 -0.10396E-03 -0.11018E-03 1440 0.148E-02 0.577E-03
RMM: 22 -0.107523469026E+04 -0.10392E-03 -0.11037E-03 1436 0.150E-02 0.644E-03
RMM: 23 -0.107523479388E+04 -0.10362E-03 -0.11009E-03 1448 0.151E-02 0.722E-03
RMM: 24 -0.107523489641E+04 -0.10253E-03 -0.10917E-03 1431 0.151E-02 0.803E-03
RMM: 25 -0.107523499934E+04 -0.10293E-03 -0.10994E-03 1492 0.155E-02 0.885E-03
RMM: 26 -0.107523510105E+04 -0.10171E-03 -0.10825E-03 1460 0.151E-02 0.958E-03
RMM: 27 -0.107523520274E+04 -0.10170E-03 -0.10881E-03 1439 0.155E-02 0.104E-02
RMM: 28 -0.107523530358E+04 -0.10084E-03 -0.10755E-03 1454 0.154E-02 0.111E-02
RMM: 29 -0.107523540372E+04 -0.10014E-03 -0.10698E-03 1454 0.159E-02 0.119E-02
RMM: 30 -0.107523550493E+04 -0.10121E-03 -0.10862E-03 1490 0.164E-02 0.126E-02
RMM: 31 -0.107523560447E+04 -0.99541E-04 -0.10598E-03 1416 0.150E-02 0.133E-02
RMM: 32 -0.107523570380E+04 -0.99325E-04 -0.10651E-03 1443 0.157E-02 0.141E-02
RMM: 33 -0.107523580302E+04 -0.99220E-04 -0.10649E-03 1481 0.159E-02 0.148E-02
RMM: 34 -0.107523590065E+04 -0.97631E-04 -0.10468E-03 1419 0.149E-02 0.156E-02
RMM: 35 -0.107523599872E+04 -0.98072E-04 -0.10450E-03 1447 0.151E-02 0.163E-02
RMM: 36 -0.107523609456E+04 -0.95841E-04 -0.10269E-03 1403 0.152E-02 0.170E-02
RMM: 37 -0.107523619190E+04 -0.97336E-04 -0.10518E-03 1475 0.167E-02 0.177E-02
RMM: 38 -0.107523628732E+04 -0.95421E-04 -0.10213E-03 1393 0.154E-02 0.184E-02
RMM: 39 -0.107523638267E+04 -0.95348E-04 -0.10262E-03 1452 0.159E-02 0.191E-02
RMM: 40 -0.107523647830E+04 -0.95630E-04 -0.10276E-03 1444 0.158E-02 0.198E-02
RMM: 41 -0.107523657358E+04 -0.95277E-04 -0.10181E-03 1425 0.147E-02 0.205E-02
RMM: 42 -0.107523666625E+04 -0.92678E-04 -0.98419E-04 1343 0.139E-02
350 T= 651. E= -.10762778E+04 F= -.10752367E+04 E0= -.10751862E+04 EK= 0.13053E+02 SP= -.14E+02 SK= 0.24E-02
Information: wavefunction orthogonal band 657 0.8680
Information: wavefunction orthogonal band 658 0.8692
Information: wavefunction orthogonal band 659 0.8743
Information: wavefunction orthogonal band 660 0.8900
Information: wavefunction orthogonal band 661 0.8977
Information: wavefunction orthogonal band 662 0.8946
Information: wavefunction orthogonal band 663 0.8997
Information: wavefunction orthogonal band 737 0.8844
Information: wavefunction orthogonal band 743 0.8930
Information: wavefunction orthogonal band 654 0.8783
Information: wavefunction orthogonal band 655 0.8760
Information: wavefunction orthogonal band 656 0.8805
Information: wavefunction orthogonal band 658 0.8975
Information: wavefunction orthogonal band 659 0.8987
Information: wavefunction orthogonal band 660 0.9000
Information: wavefunction orthogonal band 661 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107548882406E+04 -0.25225E+00 -0.11489E+00 3387 0.104E+00 0.370E-01
RMM: 2 -0.107549349472E+04 -0.46707E-02 -0.74558E-02 4092 0.271E-01 0.285E-01
RMM: 3 -0.107549405201E+04 -0.55729E-03 -0.16566E-02 3962 0.985E-02 0.185E-01
RMM: 4 -0.107549438799E+04 -0.33598E-03 -0.64775E-03 3389 0.516E-02 0.894E-02
RMM: 5 -0.107549428127E+04 0.10673E-03 -0.25494E-03 3105 0.284E-02 0.578E-02
RMM: 6 -0.107549431195E+04 -0.30687E-04 -0.14996E-03 2583 0.167E-02 0.356E-02
RMM: 7 -0.107549445087E+04 -0.13891E-03 -0.14184E-03 2458 0.138E-02 0.162E-02
RMM: 8 -0.107549455018E+04 -0.99317E-04 -0.11753E-03 1943 0.978E-03 0.945E-03
RMM: 9 -0.107549465968E+04 -0.10950E-03 -0.11528E-03 1816 0.108E-02 0.647E-03
RMM: 10 -0.107549477872E+04 -0.11904E-03 -0.12386E-03 2085 0.144E-02 0.567E-03
RMM: 11 -0.107549488726E+04 -0.10855E-03 -0.11171E-03 1742 0.906E-03 0.306E-03
RMM: 12 -0.107549499402E+04 -0.10676E-03 -0.11182E-03 1738 0.125E-02 0.182E-03
RMM: 13 -0.107549510013E+04 -0.10611E-03 -0.11344E-03 1623 0.153E-02 0.186E-03
RMM: 14 -0.107549520999E+04 -0.10986E-03 -0.11781E-03 1629 0.164E-02 0.236E-03
RMM: 15 -0.107549531636E+04 -0.10637E-03 -0.11223E-03 1497 0.135E-02 0.297E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 16 -0.107549542144E+04 -0.10508E-03 -0.11178E-03 1498 0.141E-02 0.346E-03
RMM: 17 -0.107549552546E+04 -0.10402E-03 -0.11076E-03 1521 0.152E-02 0.391E-03
RMM: 18 -0.107549563037E+04 -0.10490E-03 -0.11176E-03 1557 0.161E-02 0.437E-03
RMM: 19 -0.107549573630E+04 -0.10593E-03 -0.11322E-03 1598 0.158E-02 0.481E-03
RMM: 20 -0.107549583954E+04 -0.10324E-03 -0.10863E-03 1677 0.145E-02 0.568E-03
RMM: 21 -0.107549594218E+04 -0.10264E-03 -0.11009E-03 1661 0.161E-02 0.622E-03
RMM: 22 -0.107549604632E+04 -0.10415E-03 -0.11235E-03 1586 0.162E-02 0.641E-03
RMM: 23 -0.107549614749E+04 -0.10117E-03 -0.10801E-03 1485 0.139E-02 0.666E-03
RMM: 24 -0.107549624732E+04 -0.99826E-04 -0.10611E-03 1479 0.141E-02 0.698E-03
RMM: 25 -0.107549634682E+04 -0.99500E-04 -0.10658E-03 1490 0.154E-02 0.733E-03
RMM: 26 -0.107549644712E+04 -0.10030E-03 -0.10819E-03 1492 0.158E-02 0.777E-03
RMM: 27 -0.107549654585E+04 -0.98730E-04 -0.10560E-03 1450 0.148E-02 0.817E-03
RMM: 28 -0.107549664362E+04 -0.97779E-04 -0.10475E-03 1466 0.154E-02 0.856E-03
RMM: 29 -0.107549674298E+04 -0.99356E-04 -0.10724E-03 1519 0.157E-02 0.899E-03
RMM: 30 -0.107549683839E+04 -0.95412E-04 -0.10182E-03 1397 0.141E-02 0.939E-03
RMM: 31 -0.107549693414E+04 -0.95743E-04 -0.10296E-03 1468 0.157E-02 0.978E-03
RMM: 32 -0.107549702982E+04 -0.95680E-04 -0.10276E-03 1457 0.157E-02 0.102E-02
RMM: 33 -0.107549712418E+04 -0.94366E-04 -0.10158E-03 1413 0.152E-02 0.107E-02
RMM: 34 -0.107549721810E+04 -0.93921E-04 -0.10082E-03 1443 0.155E-02 0.111E-02
RMM: 35 -0.107549731128E+04 -0.93180E-04 -0.10039E-03 1453 0.159E-02 0.115E-02
RMM: 36 -0.107549740457E+04 -0.93291E-04 -0.10077E-03 1460 0.158E-02 0.119E-02
RMM: 37 -0.107549749631E+04 -0.91736E-04 -0.98455E-04 1398 0.152E-02
351 T= 662. E= -.10763007E+04 F= -.10754975E+04 E0= -.10754471E+04 EK= 0.13265E+02 SP= -.14E+02 SK= 0.47E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107570903857E+04 -0.21163E+00 -0.94672E-01 3381 0.986E-01 0.290E-01
RMM: 2 -0.107571386293E+04 -0.48244E-02 -0.64668E-02 4138 0.261E-01 0.223E-01
RMM: 3 -0.107571481254E+04 -0.94961E-03 -0.14820E-02 3998 0.929E-02 0.173E-01
RMM: 4 -0.107571495687E+04 -0.14433E-03 -0.47416E-03 3418 0.439E-02 0.924E-02
RMM: 5 -0.107571507326E+04 -0.11639E-03 -0.30673E-03 3062 0.286E-02 0.487E-02
RMM: 6 -0.107571512436E+04 -0.51106E-04 -0.16346E-03 2224 0.156E-02 0.295E-02
RMM: 7 -0.107571526620E+04 -0.14184E-03 -0.16497E-03 2164 0.132E-02 0.158E-02
RMM: 8 -0.107571539586E+04 -0.12966E-03 -0.14154E-03 2030 0.115E-02 0.767E-03
RMM: 9 -0.107571552678E+04 -0.13093E-03 -0.13797E-03 1824 0.108E-02 0.473E-03
RMM: 10 -0.107571565365E+04 -0.12687E-03 -0.13376E-03 1946 0.133E-02 0.311E-03
RMM: 11 -0.107571578053E+04 -0.12688E-03 -0.13180E-03 1937 0.120E-02 0.276E-03
RMM: 12 -0.107571589584E+04 -0.11531E-03 -0.12096E-03 1732 0.121E-02 0.140E-03
RMM: 13 -0.107571601188E+04 -0.11604E-03 -0.12310E-03 1552 0.144E-02 0.140E-03
RMM: 14 -0.107571612155E+04 -0.10967E-03 -0.11754E-03 1532 0.161E-02 0.202E-03
RMM: 15 -0.107571623392E+04 -0.11237E-03 -0.12060E-03 1581 0.166E-02 0.241E-03
RMM: 16 -0.107571633859E+04 -0.10468E-03 -0.11094E-03 1469 0.142E-02 0.294E-03
RMM: 17 -0.107571644232E+04 -0.10373E-03 -0.11016E-03 1462 0.150E-02 0.356E-03
RMM: 18 -0.107571654057E+04 -0.98246E-04 -0.10501E-03 1454 0.158E-02 0.398E-03
RMM: 19 -0.107571664021E+04 -0.99641E-04 -0.10749E-03 1494 0.166E-02 0.440E-03
RMM: 20 -0.107571673582E+04 -0.95605E-04 -0.10320E-03 1490 0.155E-02 0.491E-03
RMM: 21 -0.107571682923E+04 -0.93416E-04 -0.10025E-03 1418 0.146E-02 0.543E-03
RMM: 22 -0.107571691869E+04 -0.89462E-04 -0.98069E-04 1463 0.160E-02
352 T= 672. E= -.10763203E+04 F= -.10757169E+04 E0= -.10756659E+04 EK= 0.13457E+02 SP= -.14E+02 SK= 0.57E-07
Information: wavefunction orthogonal band 662 0.8925
Information: wavefunction orthogonal band 688 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107559802070E+04 0.11881E+00 -0.10735E+00 3382 0.107E+00 0.311E-01
RMM: 2 -0.107560337675E+04 -0.53561E-02 -0.70817E-02 4121 0.286E-01 0.232E-01
RMM: 3 -0.107560438030E+04 -0.10036E-02 -0.15652E-02 4077 0.100E-01 0.158E-01
RMM: 4 -0.107560465802E+04 -0.27772E-03 -0.49802E-03 3528 0.468E-02 0.925E-02
RMM: 5 -0.107560455821E+04 0.99815E-04 -0.24372E-03 3026 0.272E-02 0.385E-02
RMM: 6 -0.107560467164E+04 -0.11343E-03 -0.15267E-03 2147 0.149E-02 0.218E-02
RMM: 7 -0.107560480819E+04 -0.13655E-03 -0.14777E-03 2086 0.125E-02 0.118E-02
RMM: 8 -0.107560492797E+04 -0.11978E-03 -0.12988E-03 1888 0.102E-02 0.580E-03
RMM: 9 -0.107560504878E+04 -0.12081E-03 -0.12489E-03 1797 0.108E-02 0.380E-03
RMM: 10 -0.107560517296E+04 -0.12418E-03 -0.13186E-03 2061 0.150E-02 0.233E-03
RMM: 11 -0.107560528900E+04 -0.11604E-03 -0.12031E-03 1855 0.114E-02 0.167E-03
RMM: 12 -0.107560540093E+04 -0.11192E-03 -0.11738E-03 1771 0.131E-02 0.134E-03
RMM: 13 -0.107560551187E+04 -0.11095E-03 -0.11836E-03 1619 0.152E-02 0.101E-03
RMM: 14 -0.107560562073E+04 -0.10886E-03 -0.11554E-03 1539 0.149E-02 0.975E-04
RMM: 15 -0.107560572720E+04 -0.10648E-03 -0.11347E-03 1508 0.148E-02 0.107E-03
RMM: 16 -0.107560583030E+04 -0.10310E-03 -0.10986E-03 1469 0.141E-02 0.135E-03
RMM: 17 -0.107560593057E+04 -0.10027E-03 -0.10672E-03 1443 0.143E-02 0.196E-03
RMM: 18 -0.107560602936E+04 -0.98787E-04 -0.10574E-03 1460 0.149E-02 0.212E-03
RMM: 19 -0.107560612785E+04 -0.98490E-04 -0.10612E-03 1531 0.150E-02 0.248E-03
RMM: 20 -0.107560622100E+04 -0.93153E-04 -0.99304E-04 1380 0.131E-02
353 T= 667. E= -.10763063E+04 F= -.10756062E+04 E0= -.10755557E+04 EK= 0.13368E+02 SP= -.14E+02 SK= 0.39E-03
Information: wavefunction orthogonal band 657 0.8854
Information: wavefunction orthogonal band 658 0.8959
Information: wavefunction orthogonal band 659 0.8944
Information: wavefunction orthogonal band 662 0.8894
Information: wavefunction orthogonal band 663 0.8995
Information: wavefunction orthogonal band 667 0.8921
Information: wavefunction orthogonal band 668 0.8967
Information: wavefunction orthogonal band 670 0.8978
Information: wavefunction orthogonal band 671 0.8980
Information: wavefunction orthogonal band 654 0.8822
Information: wavefunction orthogonal band 655 0.8857
Information: wavefunction orthogonal band 656 0.8860
Information: wavefunction orthogonal band 657 0.8812
Information: wavefunction orthogonal band 658 0.8868
Information: wavefunction orthogonal band 659 0.8928
Information: wavefunction orthogonal band 660 0.8845
Information: wavefunction orthogonal band 661 0.8802
Information: wavefunction orthogonal band 662 0.8963
Information: wavefunction orthogonal band 663 0.8922
Information: wavefunction orthogonal band 664 0.8896
Information: wavefunction orthogonal band 665 0.8872
Information: wavefunction orthogonal band 666 0.8923
Information: wavefunction orthogonal band 667 0.8918
Information: wavefunction orthogonal band 668 0.8921
Information: wavefunction orthogonal band 669 0.8933
Information: wavefunction orthogonal band 670 0.8888
Information: wavefunction orthogonal band 671 0.8897
Information: wavefunction orthogonal band 672 0.8999
Information: wavefunction orthogonal band 673 0.8923
Information: wavefunction orthogonal band 674 0.8938
Information: wavefunction orthogonal band 675 0.8967
Information: wavefunction orthogonal band 677 0.8997
Information: wavefunction orthogonal band 679 0.8962
Information: wavefunction orthogonal band 680 0.8980
Information: wavefunction orthogonal band 681 0.8977
Information: wavefunction orthogonal band 685 0.8916
Information: wavefunction orthogonal band 687 0.8974
Information: wavefunction orthogonal band 689 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107532203123E+04 0.28410E+00 -0.11781E+00 3386 0.112E+00 0.313E-01
RMM: 2 -0.107532784885E+04 -0.58176E-02 -0.77206E-02 4118 0.309E-01 0.228E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 3 -0.107532899215E+04 -0.11433E-02 -0.15711E-02 4023 0.109E-01 0.155E-01
RMM: 4 -0.107532924577E+04 -0.25362E-03 -0.47331E-03 3642 0.493E-02 0.106E-01
RMM: 5 -0.107532901148E+04 0.23428E-03 -0.17917E-03 2995 0.261E-02 0.340E-02
RMM: 6 -0.107532911489E+04 -0.10341E-03 -0.12121E-03 2297 0.155E-02 0.154E-02
RMM: 7 -0.107532920566E+04 -0.90770E-04 -0.10057E-03 1955 0.108E-02 0.104E-02
RMM: 8 -0.107532929597E+04 -0.90306E-04 -0.97527E-04 1936 0.108E-02
354 T= 656. E= -.10762810E+04 F= -.10753293E+04 E0= -.10752810E+04 EK= 0.13140E+02 SP= -.14E+02 SK= 0.20E-02
Information: wavefunction orthogonal band 657 0.8884
Information: wavefunction orthogonal band 658 0.8900
Information: wavefunction orthogonal band 659 0.8933
Information: wavefunction orthogonal band 661 0.8906
Information: wavefunction orthogonal band 668 0.8988
Information: wavefunction orthogonal band 731 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107519535328E+04 0.13385E+00 -0.10493E+00 3383 0.106E+00 0.273E-01
RMM: 2 -0.107520070089E+04 -0.53476E-02 -0.66280E-02 4084 0.287E-01 0.204E-01
RMM: 3 -0.107520158789E+04 -0.88700E-03 -0.13295E-02 3945 0.106E-01 0.131E-01
RMM: 4 -0.107520191923E+04 -0.33134E-03 -0.44255E-03 3563 0.490E-02 0.708E-02
RMM: 5 -0.107520185658E+04 0.62648E-04 -0.18981E-03 2911 0.250E-02 0.335E-02
RMM: 6 -0.107520194803E+04 -0.91452E-04 -0.12344E-03 2162 0.156E-02 0.190E-02
RMM: 7 -0.107520205504E+04 -0.10701E-03 -0.11554E-03 2103 0.142E-02 0.110E-02
RMM: 8 -0.107520214828E+04 -0.93239E-04 -0.99425E-04 1875 0.102E-02
355 T= 652. E= -.10762761E+04 F= -.10752021E+04 E0= -.10751566E+04 EK= 0.13062E+02 SP= -.14E+02 SK= 0.54E-02
Information: wavefunction orthogonal band 688 0.8969
Information: wavefunction orthogonal band 779 0.8312
Information: wavefunction orthogonal band 715 0.8872
Information: wavefunction orthogonal band 722 0.8874
Information: wavefunction orthogonal band 727 0.8899
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107529935866E+04 -0.97304E-01 -0.10065E+00 3356 0.101E+00 0.304E-01
RMM: 2 -0.107530381344E+04 -0.44548E-02 -0.62008E-02 4093 0.269E-01 0.223E-01
RMM: 3 -0.107530434687E+04 -0.53343E-03 -0.13233E-02 3790 0.101E-01 0.125E-01
RMM: 4 -0.107530475237E+04 -0.40549E-03 -0.51421E-03 3609 0.488E-02 0.872E-02
RMM: 5 -0.107530462571E+04 0.12665E-03 -0.20176E-03 2841 0.238E-02 0.497E-02
RMM: 6 -0.107530477800E+04 -0.15228E-03 -0.17289E-03 2687 0.174E-02 0.215E-02
RMM: 7 -0.107530488749E+04 -0.10950E-03 -0.13184E-03 1973 0.120E-02 0.121E-02
RMM: 8 -0.107530500583E+04 -0.11834E-03 -0.12870E-03 1925 0.123E-02 0.731E-03
RMM: 9 -0.107530512629E+04 -0.12046E-03 -0.12548E-03 1940 0.131E-02 0.554E-03
RMM: 10 -0.107530524411E+04 -0.11783E-03 -0.12086E-03 1934 0.111E-02 0.262E-03
RMM: 11 -0.107530535419E+04 -0.11008E-03 -0.11415E-03 1842 0.106E-02 0.188E-03
RMM: 12 -0.107530545920E+04 -0.10501E-03 -0.10886E-03 1669 0.104E-02 0.202E-03
RMM: 13 -0.107530555842E+04 -0.99214E-04 -0.10610E-03 1601 0.132E-02 0.261E-03
RMM: 14 -0.107530565963E+04 -0.10121E-03 -0.10890E-03 1619 0.151E-02 0.287E-03
RMM: 15 -0.107530575332E+04 -0.93693E-04 -0.99878E-04 1512 0.141E-02
356 T= 660. E= -.10762849E+04 F= -.10753058E+04 E0= -.10752619E+04 EK= 0.13226E+02 SP= -.14E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 720 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107551871229E+04 -0.21305E+00 -0.10616E+00 3379 0.102E+00 0.318E-01
RMM: 2 -0.107552326104E+04 -0.45488E-02 -0.66423E-02 4080 0.273E-01 0.244E-01
RMM: 3 -0.107552346620E+04 -0.20516E-03 -0.13742E-02 3822 0.103E-01 0.117E-01
RMM: 4 -0.107552387811E+04 -0.41191E-03 -0.45525E-03 3624 0.475E-02 0.763E-02
RMM: 5 -0.107552382255E+04 0.55560E-04 -0.16015E-03 2713 0.224E-02 0.576E-02
RMM: 6 -0.107552392866E+04 -0.10610E-03 -0.14042E-03 2758 0.184E-02 0.189E-02
RMM: 7 -0.107552400316E+04 -0.74506E-04 -0.97735E-04 1929 0.126E-02
357 T= 675. E= -.10762993E+04 F= -.10755240E+04 E0= -.10754806E+04 EK= 0.13520E+02 SP= -.14E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 712 0.8963
Information: wavefunction orthogonal band 773 0.8516
Information: wavefunction orthogonal band 777 0.8720
Information: wavefunction orthogonal band 777 0.8376
Information: wavefunction orthogonal band 778 0.8862
Information: wavefunction orthogonal band 779 0.8926
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107566577957E+04 -0.14185E+00 -0.11720E+00 3420 0.108E+00 0.333E-01
RMM: 2 -0.107567134877E+04 -0.55692E-02 -0.73191E-02 4082 0.283E-01 0.256E-01
RMM: 3 -0.107567201880E+04 -0.67003E-03 -0.16433E-02 3880 0.107E-01 0.132E-01
RMM: 4 -0.107567260370E+04 -0.58491E-03 -0.61579E-03 3637 0.507E-02 0.804E-02
RMM: 5 -0.107567255194E+04 0.51765E-04 -0.27102E-03 2838 0.239E-02 0.536E-02
RMM: 6 -0.107567274445E+04 -0.19251E-03 -0.23702E-03 2705 0.179E-02 0.169E-02
RMM: 7 -0.107567291580E+04 -0.17135E-03 -0.18457E-03 1953 0.122E-02 0.110E-02
RMM: 8 -0.107567308873E+04 -0.17293E-03 -0.18139E-03 2018 0.130E-02 0.773E-03
RMM: 9 -0.107567325668E+04 -0.16795E-03 -0.17188E-03 1886 0.122E-02 0.617E-03
RMM: 10 -0.107567342473E+04 -0.16805E-03 -0.17172E-03 2026 0.122E-02 0.251E-03
RMM: 11 -0.107567357741E+04 -0.15268E-03 -0.15613E-03 1801 0.101E-02 0.213E-03
RMM: 12 -0.107567372871E+04 -0.15129E-03 -0.15655E-03 1871 0.124E-02 0.245E-03
RMM: 13 -0.107567387164E+04 -0.14293E-03 -0.14921E-03 1688 0.137E-02 0.390E-03
RMM: 14 -0.107567401499E+04 -0.14335E-03 -0.15040E-03 1667 0.154E-02 0.383E-03
RMM: 15 -0.107567414985E+04 -0.13487E-03 -0.14185E-03 1648 0.153E-02 0.351E-03
RMM: 16 -0.107567428338E+04 -0.13352E-03 -0.14080E-03 1667 0.159E-02 0.322E-03
RMM: 17 -0.107567441153E+04 -0.12815E-03 -0.13509E-03 1593 0.156E-02 0.353E-03
RMM: 18 -0.107567453772E+04 -0.12619E-03 -0.13288E-03 1524 0.152E-02 0.419E-03
RMM: 19 -0.107567465947E+04 -0.12176E-03 -0.12837E-03 1532 0.152E-02 0.494E-03
RMM: 20 -0.107567478001E+04 -0.12054E-03 -0.12703E-03 1499 0.149E-02 0.566E-03
RMM: 21 -0.107567489698E+04 -0.11698E-03 -0.12371E-03 1505 0.149E-02 0.643E-03
RMM: 22 -0.107567501030E+04 -0.11332E-03 -0.11975E-03 1442 0.137E-02 0.714E-03
RMM: 23 -0.107567512069E+04 -0.11039E-03 -0.11709E-03 1492 0.148E-02 0.793E-03
RMM: 24 -0.107567523023E+04 -0.10954E-03 -0.11679E-03 1527 0.153E-02 0.862E-03
RMM: 25 -0.107567533576E+04 -0.10553E-03 -0.11260E-03 1489 0.150E-02 0.939E-03
RMM: 26 -0.107567544048E+04 -0.10473E-03 -0.11151E-03 1506 0.152E-02 0.101E-02
RMM: 27 -0.107567554157E+04 -0.10109E-03 -0.10794E-03 1480 0.155E-02 0.108E-02
RMM: 28 -0.107567564345E+04 -0.10188E-03 -0.10941E-03 1518 0.163E-02 0.114E-02
RMM: 29 -0.107567574148E+04 -0.98032E-04 -0.10466E-03 1459 0.152E-02 0.121E-02
RMM: 30 -0.107567583845E+04 -0.96966E-04 -0.10363E-03 1469 0.152E-02 0.127E-02
RMM: 31 -0.107567593326E+04 -0.94811E-04 -0.10179E-03 1449 0.155E-02 0.133E-02
RMM: 32 -0.107567602774E+04 -0.94479E-04 -0.10177E-03 1471 0.157E-02 0.139E-02
RMM: 33 -0.107567611890E+04 -0.91161E-04 -0.97783E-04 1420 0.147E-02
358 T= 687. E= -.10763154E+04 F= -.10756761E+04 E0= -.10756292E+04 EK= 0.13762E+02 SP= -.14E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 678 0.8949
Information: wavefunction orthogonal band 685 0.8982
Information: wavefunction orthogonal band 689 0.8961
Information: wavefunction orthogonal band 694 0.8909
Information: wavefunction orthogonal band 695 0.8972
Information: wavefunction orthogonal band 699 0.8964
Information: wavefunction orthogonal band 702 0.8952
Information: wavefunction orthogonal band 704 0.8954
Information: wavefunction orthogonal band 708 0.8956
Information: wavefunction orthogonal band 709 0.8890
Information: wavefunction orthogonal band 711 0.8717
Information: wavefunction orthogonal band 713 0.8776
Information: wavefunction orthogonal band 715 0.8878
Information: wavefunction orthogonal band 719 0.8999
Information: wavefunction orthogonal band 721 0.8980
Information: wavefunction orthogonal band 727 0.8938
Information: wavefunction orthogonal band 768 0.8997
Information: wavefunction orthogonal band 732 0.8994
Information: wavefunction orthogonal band 737 0.8944
Information: wavefunction orthogonal band 740 0.8904
Information: wavefunction orthogonal band 747 0.8982
Information: wavefunction orthogonal band 749 0.8937
Information: wavefunction orthogonal band 767 0.8796
Information: wavefunction orthogonal band 769 0.8872
Information: wavefunction orthogonal band 775 0.8927
Information: wavefunction orthogonal band 776 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107561335937E+04 0.62668E-01 -0.12911E+00 3409 0.114E+00 0.341E-01
RMM: 2 -0.107561952102E+04 -0.61617E-02 -0.83364E-02 4136 0.307E-01 0.257E-01
RMM: 3 -0.107562040775E+04 -0.88673E-03 -0.18027E-02 4047 0.114E-01 0.164E-01
RMM: 4 -0.107562088777E+04 -0.48002E-03 -0.68355E-03 3533 0.551E-02 0.914E-02
RMM: 5 -0.107562083367E+04 0.54101E-04 -0.31660E-03 3199 0.298E-02 0.508E-02
RMM: 6 -0.107562096838E+04 -0.13471E-03 -0.21318E-03 2511 0.171E-02 0.325E-02
RMM: 7 -0.107562114419E+04 -0.17581E-03 -0.19170E-03 2257 0.142E-02 0.125E-02
RMM: 8 -0.107562130512E+04 -0.16093E-03 -0.16887E-03 1919 0.106E-02 0.769E-03
RMM: 9 -0.107562145898E+04 -0.15386E-03 -0.15923E-03 1856 0.119E-02 0.589E-03
RMM: 10 -0.107562161547E+04 -0.15649E-03 -0.16586E-03 2221 0.172E-02 0.396E-03
RMM: 11 -0.107562176135E+04 -0.14588E-03 -0.15031E-03 1827 0.108E-02 0.224E-03
RMM: 12 -0.107562189970E+04 -0.13835E-03 -0.14405E-03 1905 0.128E-02 0.189E-03
RMM: 13 -0.107562203292E+04 -0.13322E-03 -0.14022E-03 1653 0.141E-02 0.259E-03
RMM: 14 -0.107562216472E+04 -0.13180E-03 -0.14037E-03 1645 0.165E-02 0.368E-03
RMM: 15 -0.107562229217E+04 -0.12745E-03 -0.13481E-03 1595 0.153E-02 0.431E-03
RMM: 16 -0.107562241479E+04 -0.12262E-03 -0.12903E-03 1545 0.146E-02 0.516E-03
RMM: 17 -0.107562253409E+04 -0.11930E-03 -0.12555E-03 1509 0.148E-02 0.589E-03
RMM: 18 -0.107562264912E+04 -0.11503E-03 -0.12231E-03 1521 0.158E-02 0.661E-03
RMM: 19 -0.107562276272E+04 -0.11360E-03 -0.12083E-03 1541 0.158E-02 0.731E-03
RMM: 20 -0.107562287215E+04 -0.10943E-03 -0.11652E-03 1500 0.153E-02 0.802E-03
RMM: 21 -0.107562297957E+04 -0.10742E-03 -0.11407E-03 1493 0.149E-02 0.869E-03
RMM: 22 -0.107562308400E+04 -0.10443E-03 -0.11110E-03 1481 0.150E-02 0.934E-03
RMM: 23 -0.107562318569E+04 -0.10168E-03 -0.10856E-03 1453 0.148E-02 0.100E-02
RMM: 24 -0.107562328496E+04 -0.99272E-04 -0.10601E-03 1448 0.147E-02 0.106E-02
RMM: 25 -0.107562338195E+04 -0.96994E-04 -0.10398E-03 1458 0.151E-02 0.112E-02
RMM: 26 -0.107562347797E+04 -0.96021E-04 -0.10335E-03 1486 0.152E-02 0.118E-02
RMM: 27 -0.107562356995E+04 -0.91977E-04 -0.98420E-04 1401 0.140E-02
359 T= 690. E= -.10763155E+04 F= -.10756236E+04 E0= -.10755737E+04 EK= 0.13824E+02 SP= -.15E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 674 0.8930
Information: wavefunction orthogonal band 676 0.8980
Information: wavefunction orthogonal band 678 0.8957
Information: wavefunction orthogonal band 719 0.8869
Information: wavefunction orthogonal band 721 0.8970
Information: wavefunction orthogonal band 722 0.8981
Information: wavefunction orthogonal band 727 0.8986
Information: wavefunction orthogonal band 652 0.8883
Information: wavefunction orthogonal band 679 0.8979
Information: wavefunction orthogonal band 680 0.8948
Information: wavefunction orthogonal band 686 0.8953
Information: wavefunction orthogonal band 687 0.8979
Information: wavefunction orthogonal band 689 0.8984
Information: wavefunction orthogonal band 695 0.8886
Information: wavefunction orthogonal band 697 0.8800
Information: wavefunction orthogonal band 701 0.8966
Information: wavefunction orthogonal band 704 0.8945
Information: wavefunction orthogonal band 709 0.8870
Information: wavefunction orthogonal band 711 0.8959
Information: wavefunction orthogonal band 714 0.8934
Information: wavefunction orthogonal band 718 0.8993
Information: wavefunction orthogonal band 719 0.8943
Information: wavefunction orthogonal band 721 0.8880
Information: wavefunction orthogonal band 725 0.8965
Information: wavefunction orthogonal band 726 0.8971
Information: wavefunction orthogonal band 738 0.8999
Information: wavefunction orthogonal band 739 0.8896
Information: wavefunction orthogonal band 742 0.8987
Information: wavefunction orthogonal band 749 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107545856299E+04 0.16491E+00 -0.15429E+00 3392 0.125E+00 0.408E-01
RMM: 2 -0.107546527902E+04 -0.67160E-02 -0.10637E-01 4175 0.349E-01 0.308E-01
RMM: 3 -0.107546632758E+04 -0.10486E-02 -0.22355E-02 4163 0.129E-01 0.240E-01
RMM: 4 -0.107546617953E+04 0.14805E-03 -0.80543E-03 3688 0.629E-02 0.131E-01
RMM: 5 -0.107546619752E+04 -0.17995E-04 -0.36623E-03 3256 0.351E-02 0.621E-02
RMM: 6 -0.107546626079E+04 -0.63268E-04 -0.20080E-03 2769 0.189E-02 0.419E-02
RMM: 7 -0.107546641045E+04 -0.14966E-03 -0.17490E-03 2440 0.147E-02 0.192E-02
RMM: 8 -0.107546654849E+04 -0.13804E-03 -0.15110E-03 2003 0.113E-02 0.980E-03
RMM: 9 -0.107546667995E+04 -0.13146E-03 -0.13780E-03 1850 0.102E-02 0.657E-03
RMM: 10 -0.107546682031E+04 -0.14036E-03 -0.14517E-03 2039 0.134E-02 0.548E-03
RMM: 11 -0.107546694906E+04 -0.12875E-03 -0.13285E-03 1889 0.102E-02 0.309E-03
RMM: 12 -0.107546707254E+04 -0.12348E-03 -0.12788E-03 1661 0.100E-02 0.178E-03
RMM: 13 -0.107546719009E+04 -0.11755E-03 -0.12330E-03 1585 0.130E-02 0.196E-03
RMM: 14 -0.107546730913E+04 -0.11903E-03 -0.12700E-03 1616 0.152E-02 0.297E-03
RMM: 15 -0.107546742265E+04 -0.11352E-03 -0.11987E-03 1576 0.143E-02 0.299E-03
RMM: 16 -0.107546753435E+04 -0.11170E-03 -0.11849E-03 1605 0.150E-02 0.272E-03
RMM: 17 -0.107546764178E+04 -0.10743E-03 -0.11360E-03 1567 0.148E-02 0.228E-03
RMM: 18 -0.107546774852E+04 -0.10674E-03 -0.11394E-03 1571 0.157E-02 0.225E-03
RMM: 19 -0.107546785082E+04 -0.10230E-03 -0.10909E-03 1470 0.142E-02 0.252E-03
RMM: 20 -0.107546795148E+04 -0.10066E-03 -0.10743E-03 1478 0.146E-02 0.301E-03
RMM: 21 -0.107546804826E+04 -0.96782E-04 -0.10358E-03 1462 0.149E-02 0.362E-03
RMM: 22 -0.107546814534E+04 -0.97079E-04 -0.10424E-03 1490 0.154E-02 0.414E-03
RMM: 23 -0.107546823881E+04 -0.93473E-04 -0.10042E-03 1486 0.150E-02 0.471E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 24 -0.107546833040E+04 -0.91584E-04 -0.98632E-04 1476 0.148E-02
360 T= 689. E= -.10762947E+04 F= -.10754683E+04 E0= -.10754188E+04 EK= 0.13810E+02 SP= -.15E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 657 0.7992
Information: wavefunction orthogonal band 658 0.8066
Information: wavefunction orthogonal band 659 0.8158
Information: wavefunction orthogonal band 660 0.8372
Information: wavefunction orthogonal band 661 0.8284
Information: wavefunction orthogonal band 662 0.8399
Information: wavefunction orthogonal band 663 0.8305
Information: wavefunction orthogonal band 664 0.8472
Information: wavefunction orthogonal band 665 0.8681
Information: wavefunction orthogonal band 666 0.8808
Information: wavefunction orthogonal band 667 0.8538
Information: wavefunction orthogonal band 668 0.8579
Information: wavefunction orthogonal band 669 0.8874
Information: wavefunction orthogonal band 670 0.8823
Information: wavefunction orthogonal band 671 0.8828
Information: wavefunction orthogonal band 672 0.8637
Information: wavefunction orthogonal band 673 0.8951
Information: wavefunction orthogonal band 674 0.8961
Information: wavefunction orthogonal band 675 0.8897
Information: wavefunction orthogonal band 676 0.8865
Information: wavefunction orthogonal band 678 0.8673
Information: wavefunction orthogonal band 680 0.8638
Information: wavefunction orthogonal band 682 0.8781
Information: wavefunction orthogonal band 684 0.8969
Information: wavefunction orthogonal band 687 0.8956
Information: wavefunction orthogonal band 736 0.8895
Information: wavefunction orthogonal band 654 0.7848
Information: wavefunction orthogonal band 655 0.8167
Information: wavefunction orthogonal band 656 0.8218
Information: wavefunction orthogonal band 657 0.8300
Information: wavefunction orthogonal band 658 0.8184
Information: wavefunction orthogonal band 659 0.8512
Information: wavefunction orthogonal band 660 0.8516
Information: wavefunction orthogonal band 661 0.8609
Information: wavefunction orthogonal band 662 0.8565
Information: wavefunction orthogonal band 663 0.8225
Information: wavefunction orthogonal band 664 0.8464
Information: wavefunction orthogonal band 665 0.8402
Information: wavefunction orthogonal band 666 0.8589
Information: wavefunction orthogonal band 667 0.8669
Information: wavefunction orthogonal band 668 0.8546
Information: wavefunction orthogonal band 669 0.8568
Information: wavefunction orthogonal band 670 0.8790
Information: wavefunction orthogonal band 671 0.8813
Information: wavefunction orthogonal band 672 0.8994
Information: wavefunction orthogonal band 673 0.8900
Information: wavefunction orthogonal band 674 0.8914
Information: wavefunction orthogonal band 675 0.8953
Information: wavefunction orthogonal band 676 0.8957
Information: wavefunction orthogonal band 677 0.8851
Information: wavefunction orthogonal band 681 0.8842
Information: wavefunction orthogonal band 682 0.8939
Information: wavefunction orthogonal band 684 0.8915
Information: wavefunction orthogonal band 689 0.8922
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107548984986E+04 -0.21611E-01 -0.14521E+00 3377 0.121E+00 0.401E-01
RMM: 2 -0.107549606336E+04 -0.62135E-02 -0.93578E-02 4133 0.335E-01 0.305E-01
RMM: 3 -0.107549667181E+04 -0.60845E-03 -0.18785E-02 4113 0.121E-01 0.182E-01
RMM: 4 -0.107549706991E+04 -0.39810E-03 -0.73476E-03 3727 0.611E-02 0.114E-01
RMM: 5 -0.107549666488E+04 0.40504E-03 -0.18707E-03 3085 0.293E-02 0.611E-02
RMM: 6 -0.107549675740E+04 -0.92527E-04 -0.14459E-03 2802 0.193E-02 0.337E-02
RMM: 7 -0.107549682173E+04 -0.64329E-04 -0.10061E-03 2317 0.136E-02 0.158E-02
RMM: 8 -0.107549689215E+04 -0.70423E-04 -0.88159E-04 1947 0.107E-02
361 T= 697. E= -.10762987E+04 F= -.10754969E+04 E0= -.10754483E+04 EK= 0.13963E+02 SP= -.15E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 657 0.8365
Information: wavefunction orthogonal band 658 0.8599
Information: wavefunction orthogonal band 659 0.8507
Information: wavefunction orthogonal band 660 0.8747
Information: wavefunction orthogonal band 664 0.8797
Information: wavefunction orthogonal band 667 0.8918
Information: wavefunction orthogonal band 757 0.8981
Information: wavefunction orthogonal band 762 0.8866
Information: wavefunction orthogonal band 765 0.8958
Information: wavefunction orthogonal band 654 0.8578
Information: wavefunction orthogonal band 655 0.8523
Information: wavefunction orthogonal band 656 0.8816
Information: wavefunction orthogonal band 657 0.8734
Information: wavefunction orthogonal band 658 0.8882
Information: wavefunction orthogonal band 659 0.8979
Information: wavefunction orthogonal band 660 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107568374207E+04 -0.18692E+00 -0.13461E+00 3379 0.118E+00 0.382E-01
RMM: 2 -0.107568969735E+04 -0.59553E-02 -0.84273E-02 4135 0.317E-01 0.288E-01
RMM: 3 -0.107569026937E+04 -0.57202E-03 -0.19069E-02 4048 0.119E-01 0.133E-01
RMM: 4 -0.107569072715E+04 -0.45778E-03 -0.54792E-03 3738 0.534E-02 0.772E-02
RMM: 5 -0.107569078771E+04 -0.60560E-04 -0.23404E-03 2784 0.243E-02 0.602E-02
RMM: 6 -0.107569089164E+04 -0.10393E-03 -0.18448E-03 2721 0.191E-02 0.152E-02
RMM: 7 -0.107569103175E+04 -0.14012E-03 -0.15186E-03 1909 0.123E-02 0.100E-02
RMM: 8 -0.107569116048E+04 -0.12873E-03 -0.13395E-03 1927 0.119E-02 0.876E-03
RMM: 9 -0.107569129092E+04 -0.13043E-03 -0.13346E-03 1849 0.118E-02 0.557E-03
RMM: 10 -0.107569141096E+04 -0.12004E-03 -0.12512E-03 2020 0.128E-02 0.177E-03
RMM: 11 -0.107569152718E+04 -0.11622E-03 -0.12034E-03 1870 0.113E-02 0.173E-03
RMM: 12 -0.107569163609E+04 -0.10891E-03 -0.11447E-03 1999 0.134E-02 0.176E-03
RMM: 13 -0.107569174130E+04 -0.10522E-03 -0.11066E-03 1662 0.122E-02 0.232E-03
RMM: 14 -0.107569184074E+04 -0.99436E-04 -0.10550E-03 1581 0.138E-02 0.263E-03
RMM: 15 -0.107569193864E+04 -0.97895E-04 -0.10403E-03 1515 0.144E-02 0.319E-03
RMM: 16 -0.107569203177E+04 -0.93130E-04 -0.10046E-03 1549 0.155E-02 0.370E-03
RMM: 17 -0.107569212261E+04 -0.90845E-04 -0.97211E-04 1456 0.148E-02
362 T= 712. E= -.10763196E+04 F= -.10756921E+04 E0= -.10756443E+04 EK= 0.14271E+02 SP= -.15E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 661 0.8919
Information: wavefunction orthogonal band 663 0.8987
Information: wavefunction orthogonal band 664 0.8914
Information: wavefunction orthogonal band 665 0.8917
Information: wavefunction orthogonal band 669 0.8952
Information: wavefunction orthogonal band 773 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107576308495E+04 -0.71053E-01 -0.12254E+00 3395 0.114E+00 0.347E-01
RMM: 2 -0.107576919395E+04 -0.61090E-02 -0.79221E-02 4120 0.307E-01 0.257E-01
RMM: 3 -0.107577010326E+04 -0.90930E-03 -0.17291E-02 4038 0.113E-01 0.143E-01
RMM: 4 -0.107577054617E+04 -0.44291E-03 -0.53397E-03 3705 0.521E-02 0.798E-02
RMM: 5 -0.107577042532E+04 0.12084E-03 -0.19433E-03 2870 0.246E-02 0.465E-02
RMM: 6 -0.107577052415E+04 -0.98822E-04 -0.14231E-03 2451 0.164E-02 0.200E-02
RMM: 7 -0.107577062650E+04 -0.10235E-03 -0.11545E-03 2040 0.126E-02 0.116E-02
RMM: 8 -0.107577072310E+04 -0.96601E-04 -0.10723E-03 1893 0.110E-02 0.583E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 9 -0.107577081799E+04 -0.94890E-04 -0.99878E-04 1851 0.127E-02
363 T= 722. E= -.10763315E+04 F= -.10757708E+04 E0= -.10757234E+04 EK= 0.14469E+02 SP= -.15E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 663 0.8974
Information: wavefunction orthogonal band 664 0.8989
Information: wavefunction orthogonal band 771 0.8585
Information: wavefunction orthogonal band 768 0.8773
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107556002171E+04 0.21070E+00 -0.11554E+00 3406 0.110E+00 0.333E-01
RMM: 2 -0.107556592379E+04 -0.59021E-02 -0.77195E-02 4118 0.302E-01 0.241E-01
RMM: 3 -0.107556697319E+04 -0.10494E-02 -0.17117E-02 4101 0.110E-01 0.139E-01
RMM: 4 -0.107556737163E+04 -0.39844E-03 -0.52479E-03 3673 0.508E-02 0.784E-02
RMM: 5 -0.107556730233E+04 0.69299E-04 -0.20592E-03 2901 0.246E-02 0.403E-02
RMM: 6 -0.107556741646E+04 -0.11413E-03 -0.15678E-03 2293 0.161E-02 0.190E-02
RMM: 7 -0.107556753185E+04 -0.11539E-03 -0.12751E-03 2068 0.136E-02 0.107E-02
RMM: 8 -0.107556764863E+04 -0.11677E-03 -0.12505E-03 1898 0.113E-02 0.592E-03
RMM: 9 -0.107556775521E+04 -0.10658E-03 -0.11169E-03 1880 0.128E-02 0.355E-03
RMM: 10 -0.107556787204E+04 -0.11683E-03 -0.12571E-03 2166 0.165E-02 0.260E-03
RMM: 11 -0.107556797177E+04 -0.99738E-04 -0.10422E-03 1798 0.111E-02 0.214E-03
RMM: 12 -0.107556807355E+04 -0.10178E-03 -0.10766E-03 1909 0.131E-02 0.141E-03
RMM: 13 -0.107556816594E+04 -0.92390E-04 -0.99231E-04 1713 0.142E-02
364 T= 719. E= -.10763166E+04 F= -.10755682E+04 E0= -.10755212E+04 EK= 0.14403E+02 SP= -.15E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 771 0.8845
Information: wavefunction orthogonal band 756 0.8971
Information: wavefunction orthogonal band 766 0.8387
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107526319337E+04 0.30488E+00 -0.11411E+00 3397 0.107E+00 0.329E-01
RMM: 2 -0.107526901733E+04 -0.58240E-02 -0.76391E-02 4107 0.291E-01 0.247E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 3 -0.107527012231E+04 -0.11050E-02 -0.18339E-02 4019 0.108E-01 0.139E-01
RMM: 4 -0.107527042541E+04 -0.30310E-03 -0.45731E-03 3598 0.472E-02 0.679E-02
RMM: 5 -0.107527046896E+04 -0.43550E-04 -0.21171E-03 2854 0.238E-02 0.409E-02
RMM: 6 -0.107527055853E+04 -0.89571E-04 -0.15139E-03 2062 0.152E-02 0.159E-02
RMM: 7 -0.107527068567E+04 -0.12714E-03 -0.13766E-03 2194 0.159E-02 0.983E-03
RMM: 8 -0.107527081010E+04 -0.12443E-03 -0.13253E-03 1928 0.117E-02 0.511E-03
RMM: 9 -0.107527092654E+04 -0.11643E-03 -0.12082E-03 1869 0.120E-02 0.336E-03
RMM: 10 -0.107527104730E+04 -0.12076E-03 -0.12916E-03 2104 0.156E-02 0.204E-03
RMM: 11 -0.107527115752E+04 -0.11022E-03 -0.11605E-03 1878 0.122E-02 0.157E-03
RMM: 12 -0.107527126447E+04 -0.10695E-03 -0.11409E-03 1869 0.132E-02 0.142E-03
RMM: 13 -0.107527136881E+04 -0.10434E-03 -0.11202E-03 1785 0.152E-02 0.183E-03
RMM: 14 -0.107527147194E+04 -0.10313E-03 -0.11068E-03 1591 0.146E-02 0.297E-03
RMM: 15 -0.107527156880E+04 -0.96856E-04 -0.10471E-03 1505 0.150E-02 0.274E-03
RMM: 16 -0.107527166657E+04 -0.97774E-04 -0.10846E-03 1680 0.176E-02 0.283E-03
RMM: 17 -0.107527176146E+04 -0.94894E-04 -0.10196E-03 1599 0.149E-02 0.259E-03
RMM: 18 -0.107527185329E+04 -0.91823E-04 -0.98272E-04 1473 0.142E-02
365 T= 711. E= -.10762970E+04 F= -.10752719E+04 E0= -.10752254E+04 EK= 0.14240E+02 SP= -.15E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 745 0.8929
Information: wavefunction orthogonal band 747 0.8979
Information: wavefunction orthogonal band 749 0.8986
Information: wavefunction orthogonal band 752 0.8939
Information: wavefunction orthogonal band 753 0.8949
Information: wavefunction orthogonal band 754 0.8783
Information: wavefunction orthogonal band 755 0.8966
Information: wavefunction orthogonal band 756 0.8956
Information: wavefunction orthogonal band 758 0.8988
Information: wavefunction orthogonal band 760 0.8712
Information: wavefunction orthogonal band 761 0.8807
Information: wavefunction orthogonal band 762 0.8824
Information: wavefunction orthogonal band 763 0.8980
Information: wavefunction orthogonal band 764 0.8988
Information: wavefunction orthogonal band 765 0.8744
Information: wavefunction orthogonal band 767 0.8932
Information: wavefunction orthogonal band 770 0.8653
Information: wavefunction orthogonal band 774 0.8662
Information: wavefunction orthogonal band 749 0.8952
Information: wavefunction orthogonal band 755 0.8966
Information: wavefunction orthogonal band 763 0.8746
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107511584111E+04 0.15592E+00 -0.97698E-01 3388 0.101E+00 0.275E-01
RMM: 2 -0.107512104491E+04 -0.52038E-02 -0.66090E-02 4101 0.273E-01 0.217E-01
RMM: 3 -0.107512211501E+04 -0.10701E-02 -0.15122E-02 3960 0.975E-02 0.157E-01
RMM: 4 -0.107512243892E+04 -0.32391E-03 -0.47544E-03 3489 0.454E-02 0.874E-02
RMM: 5 -0.107512240090E+04 0.38015E-04 -0.25488E-03 2965 0.255E-02 0.358E-02
RMM: 6 -0.107512252742E+04 -0.12651E-03 -0.17097E-03 2159 0.153E-02 0.222E-02
RMM: 7 -0.107512267606E+04 -0.14864E-03 -0.16369E-03 2119 0.139E-02 0.139E-02
RMM: 8 -0.107512281669E+04 -0.14063E-03 -0.14820E-03 1877 0.105E-02 0.509E-03
RMM: 9 -0.107512295712E+04 -0.14043E-03 -0.14420E-03 1835 0.108E-02 0.340E-03
RMM: 10 -0.107512309281E+04 -0.13569E-03 -0.14168E-03 1991 0.131E-02 0.185E-03
RMM: 11 -0.107512322231E+04 -0.12949E-03 -0.13511E-03 1894 0.124E-02 0.117E-03
RMM: 12 -0.107512334694E+04 -0.12463E-03 -0.13150E-03 1915 0.146E-02 0.117E-03
RMM: 13 -0.107512347037E+04 -0.12343E-03 -0.13066E-03 1635 0.147E-02 0.151E-03
RMM: 14 -0.107512358583E+04 -0.11546E-03 -0.12177E-03 1476 0.144E-02 0.255E-03
RMM: 15 -0.107512370322E+04 -0.11739E-03 -0.12573E-03 1614 0.173E-02 0.278E-03
RMM: 16 -0.107512381512E+04 -0.11190E-03 -0.11908E-03 1460 0.149E-02 0.343E-03
RMM: 17 -0.107512392471E+04 -0.10958E-03 -0.11751E-03 1504 0.153E-02 0.414E-03
RMM: 18 -0.107512403059E+04 -0.10588E-03 -0.11420E-03 1449 0.153E-02 0.468E-03
RMM: 19 -0.107512413897E+04 -0.10838E-03 -0.12043E-03 1612 0.170E-02 0.521E-03
RMM: 20 -0.107512424348E+04 -0.10451E-03 -0.11852E-03 1444 0.143E-02 0.588E-03
RMM: 21 -0.107512435013E+04 -0.10665E-03 -0.12687E-03 1446 0.146E-02 0.653E-03
RMM: 22 -0.107512442606E+04 -0.75930E-04 -0.11028E-03 1424 0.154E-02 0.718E-03
RMM: 23 -0.107512452048E+04 -0.94420E-04 -0.10243E-03 1520 0.162E-02 0.784E-03
RMM: 24 -0.107512460982E+04 -0.89346E-04 -0.96265E-04 1429 0.149E-02
366 T= 709. E= -.10763015E+04 F= -.10751246E+04 E0= -.10750784E+04 EK= 0.14196E+02 SP= -.15E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 653 0.8971
Information: wavefunction orthogonal band 682 0.8996
Information: wavefunction orthogonal band 730 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107508067882E+04 0.43842E-01 -0.95134E-01 3420 0.101E+00 0.274E-01
RMM: 2 -0.107508541781E+04 -0.47390E-02 -0.63579E-02 4083 0.274E-01 0.209E-01
RMM: 3 -0.107508603668E+04 -0.61887E-03 -0.12691E-02 3895 0.972E-02 0.130E-01
RMM: 4 -0.107508638133E+04 -0.34465E-03 -0.45267E-03 3457 0.456E-02 0.689E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 5 -0.107508641007E+04 -0.28739E-04 -0.21303E-03 2891 0.235E-02 0.464E-02
RMM: 6 -0.107508649764E+04 -0.87566E-04 -0.13735E-03 2164 0.153E-02 0.218E-02
RMM: 7 -0.107508662571E+04 -0.12808E-03 -0.13538E-03 2064 0.140E-02 0.758E-03
RMM: 8 -0.107508673873E+04 -0.11302E-03 -0.11689E-03 1855 0.102E-02 0.545E-03
RMM: 9 -0.107508685030E+04 -0.11157E-03 -0.11631E-03 1830 0.115E-02 0.423E-03
RMM: 10 -0.107508695625E+04 -0.10595E-03 -0.11281E-03 2130 0.151E-02 0.198E-03
RMM: 11 -0.107508706156E+04 -0.10530E-03 -0.11124E-03 1890 0.129E-02 0.144E-03
RMM: 12 -0.107508715803E+04 -0.96471E-04 -0.10149E-03 1806 0.123E-02 0.164E-03
RMM: 13 -0.107508725335E+04 -0.95325E-04 -0.10197E-03 1605 0.137E-02 0.256E-03
RMM: 14 -0.107508734400E+04 -0.90643E-04 -0.97730E-04 1560 0.151E-02
367 T= 711. E= -.10763110E+04 F= -.10750873E+04 E0= -.10750412E+04 EK= 0.14255E+02 SP= -.15E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 664 0.8734
Information: wavefunction orthogonal band 665 0.8991
Information: wavefunction orthogonal band 666 0.8775
Information: wavefunction orthogonal band 668 0.8746
Information: wavefunction orthogonal band 669 0.8840
Information: wavefunction orthogonal band 670 0.8777
Information: wavefunction orthogonal band 671 0.8740
Information: wavefunction orthogonal band 672 0.8691
Information: wavefunction orthogonal band 673 0.8615
Information: wavefunction orthogonal band 674 0.8890
Information: wavefunction orthogonal band 675 0.8689
Information: wavefunction orthogonal band 677 0.8887
Information: wavefunction orthogonal band 678 0.8870
Information: wavefunction orthogonal band 680 0.8868
Information: wavefunction orthogonal band 681 0.8841
Information: wavefunction orthogonal band 682 0.8872
Information: wavefunction orthogonal band 683 0.8850
Information: wavefunction orthogonal band 684 0.8959
Information: wavefunction orthogonal band 686 0.8936
Information: wavefunction orthogonal band 687 0.8927
Information: wavefunction orthogonal band 688 0.8951
Information: wavefunction orthogonal band 689 0.8921
Information: wavefunction orthogonal band 690 0.8975
Information: wavefunction orthogonal band 691 0.8985
Information: wavefunction orthogonal band 695 0.8781
Information: wavefunction orthogonal band 697 0.8961
Information: wavefunction orthogonal band 656 0.8858
Information: wavefunction orthogonal band 657 0.8950
Information: wavefunction orthogonal band 658 0.8596
Information: wavefunction orthogonal band 659 0.8602
Information: wavefunction orthogonal band 661 0.8816
Information: wavefunction orthogonal band 662 0.8761
Information: wavefunction orthogonal band 663 0.8758
Information: wavefunction orthogonal band 664 0.8643
Information: wavefunction orthogonal band 665 0.8814
Information: wavefunction orthogonal band 666 0.8522
Information: wavefunction orthogonal band 667 0.8845
Information: wavefunction orthogonal band 668 0.8720
Information: wavefunction orthogonal band 669 0.8757
Information: wavefunction orthogonal band 670 0.8667
Information: wavefunction orthogonal band 671 0.8892
Information: wavefunction orthogonal band 672 0.8689
Information: wavefunction orthogonal band 673 0.8810
Information: wavefunction orthogonal band 674 0.8741
Information: wavefunction orthogonal band 675 0.8867
Information: wavefunction orthogonal band 677 0.8627
Information: wavefunction orthogonal band 678 0.8655
Information: wavefunction orthogonal band 679 0.8693
Information: wavefunction orthogonal band 680 0.8956
Information: wavefunction orthogonal band 681 0.8850
Information: wavefunction orthogonal band 682 0.8723
Information: wavefunction orthogonal band 683 0.8723
Information: wavefunction orthogonal band 684 0.8855
Information: wavefunction orthogonal band 685 0.8766
Information: wavefunction orthogonal band 686 0.8892
Information: wavefunction orthogonal band 687 0.8921
Information: wavefunction orthogonal band 688 0.8780
Information: wavefunction orthogonal band 689 0.8741
Information: wavefunction orthogonal band 691 0.8913
Information: wavefunction orthogonal band 694 0.8822
Information: wavefunction orthogonal band 697 0.8732
Information: wavefunction orthogonal band 702 0.8989
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107505785959E+04 0.29394E-01 -0.11057E+00 3386 0.107E+00 0.309E-01
RMM: 2 -0.107506325034E+04 -0.53908E-02 -0.76126E-02 4138 0.302E-01 0.237E-01
RMM: 3 -0.107506399826E+04 -0.74792E-03 -0.15912E-02 4096 0.108E-01 0.170E-01
RMM: 4 -0.107506427875E+04 -0.28050E-03 -0.64042E-03 3616 0.515E-02 0.102E-01
RMM: 5 -0.107506426970E+04 0.90571E-05 -0.30385E-03 3079 0.270E-02 0.510E-02
RMM: 6 -0.107506444150E+04 -0.17180E-03 -0.22165E-03 2336 0.167E-02 0.324E-02
RMM: 7 -0.107506462139E+04 -0.17989E-03 -0.19845E-03 2074 0.132E-02 0.149E-02
RMM: 8 -0.107506479470E+04 -0.17331E-03 -0.18360E-03 2001 0.117E-02 0.704E-03
RMM: 9 -0.107506496466E+04 -0.16996E-03 -0.17557E-03 1848 0.125E-02 0.502E-03
RMM: 10 -0.107506513479E+04 -0.17012E-03 -0.17852E-03 2162 0.167E-02 0.235E-03
RMM: 11 -0.107506529692E+04 -0.16213E-03 -0.16685E-03 1917 0.123E-02 0.176E-03
RMM: 12 -0.107506545225E+04 -0.15533E-03 -0.16129E-03 1859 0.132E-02 0.181E-03
RMM: 13 -0.107506560321E+04 -0.15096E-03 -0.15758E-03 1624 0.143E-02 0.270E-03
RMM: 14 -0.107506574921E+04 -0.14600E-03 -0.15394E-03 1559 0.155E-02 0.366E-03
RMM: 15 -0.107506589144E+04 -0.14223E-03 -0.14942E-03 1482 0.150E-02 0.452E-03
RMM: 16 -0.107506602846E+04 -0.13702E-03 -0.14471E-03 1549 0.161E-02 0.523E-03
RMM: 17 -0.107506616162E+04 -0.13315E-03 -0.14019E-03 1499 0.160E-02 0.608E-03
RMM: 18 -0.107506629177E+04 -0.13016E-03 -0.13746E-03 1514 0.166E-02 0.688E-03
RMM: 19 -0.107506641896E+04 -0.12719E-03 -0.13470E-03 1510 0.161E-02 0.769E-03
RMM: 20 -0.107506654197E+04 -0.12301E-03 -0.12904E-03 1453 0.145E-02 0.852E-03
RMM: 21 -0.107506665951E+04 -0.11754E-03 -0.12409E-03 1462 0.146E-02 0.930E-03
RMM: 22 -0.107506677408E+04 -0.11457E-03 -0.12135E-03 1419 0.152E-02 0.101E-02
RMM: 23 -0.107506688573E+04 -0.11166E-03 -0.11947E-03 1496 0.160E-02 0.108E-02
RMM: 24 -0.107506699296E+04 -0.10723E-03 -0.11412E-03 1445 0.153E-02 0.116E-02
RMM: 25 -0.107506709812E+04 -0.10516E-03 -0.11264E-03 1471 0.158E-02 0.123E-02
RMM: 26 -0.107506719927E+04 -0.10115E-03 -0.10794E-03 1445 0.149E-02 0.130E-02
RMM: 27 -0.107506729637E+04 -0.97104E-04 -0.10370E-03 1415 0.151E-02 0.137E-02
RMM: 28 -0.107506739186E+04 -0.95488E-04 -0.10295E-03 1464 0.161E-02 0.144E-02
RMM: 29 -0.107506748376E+04 -0.91899E-04 -0.98890E-04 1438 0.154E-02
368 T= 716. E= -.10763035E+04 F= -.10750675E+04 E0= -.10750212E+04 EK= 0.14345E+02 SP= -.16E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 654 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107515575258E+04 -0.88361E-01 -0.12491E+00 3403 0.113E+00 0.362E-01
RMM: 2 -0.107516147501E+04 -0.57224E-02 -0.82647E-02 4117 0.310E-01 0.273E-01
RMM: 3 -0.107516209146E+04 -0.61646E-03 -0.17280E-02 4022 0.112E-01 0.169E-01
RMM: 4 -0.107516246286E+04 -0.37140E-03 -0.68587E-03 3615 0.559E-02 0.102E-01
RMM: 5 -0.107516228767E+04 0.17519E-03 -0.26692E-03 3102 0.282E-02 0.557E-02
RMM: 6 -0.107516242298E+04 -0.13530E-03 -0.18303E-03 2541 0.173E-02 0.336E-02
RMM: 7 -0.107516256369E+04 -0.14071E-03 -0.16699E-03 2152 0.134E-02 0.138E-02
RMM: 8 -0.107516269240E+04 -0.12871E-03 -0.14191E-03 1931 0.103E-02 0.733E-03
RMM: 9 -0.107516282795E+04 -0.13555E-03 -0.14032E-03 1887 0.120E-02 0.564E-03
RMM: 10 -0.107516296350E+04 -0.13555E-03 -0.14396E-03 2199 0.167E-02 0.282E-03
RMM: 11 -0.107516309171E+04 -0.12820E-03 -0.13207E-03 1833 0.102E-02 0.208E-03
RMM: 12 -0.107516321196E+04 -0.12025E-03 -0.12596E-03 1842 0.123E-02 0.209E-03
RMM: 13 -0.107516332849E+04 -0.11652E-03 -0.12212E-03 1477 0.131E-02 0.264E-03
RMM: 14 -0.107516344355E+04 -0.11506E-03 -0.12495E-03 1741 0.181E-02 0.292E-03
RMM: 15 -0.107516355678E+04 -0.11323E-03 -0.12056E-03 1575 0.152E-02 0.339E-03
RMM: 16 -0.107516366223E+04 -0.10546E-03 -0.11165E-03 1535 0.146E-02 0.388E-03
RMM: 17 -0.107516376770E+04 -0.10546E-03 -0.11218E-03 1586 0.162E-02 0.464E-03
RMM: 18 -0.107516386986E+04 -0.10217E-03 -0.10969E-03 1721 0.171E-02 0.538E-03
RMM: 19 -0.107516396931E+04 -0.99450E-04 -0.10647E-03 1550 0.152E-02 0.589E-03
RMM: 20 -0.107516406218E+04 -0.92870E-04 -0.99286E-04 1440 0.145E-02
369 T= 725. E= -.10763091E+04 F= -.10751641E+04 E0= -.10751172E+04 EK= 0.14532E+02 SP= -.16E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 657 0.8761
Information: wavefunction orthogonal band 658 0.8871
Information: wavefunction orthogonal band 659 0.8888
Information: wavefunction orthogonal band 660 0.8864
Information: wavefunction orthogonal band 661 0.8620
Information: wavefunction orthogonal band 663 0.8954
Information: wavefunction orthogonal band 664 0.8817
Information: wavefunction orthogonal band 669 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107529842698E+04 -0.13446E+00 -0.10410E+00 3388 0.105E+00 0.304E-01
RMM: 2 -0.107530400796E+04 -0.55810E-02 -0.74911E-02 4122 0.294E-01 0.235E-01
RMM: 3 -0.107530490969E+04 -0.90173E-03 -0.16225E-02 4074 0.104E-01 0.174E-01
RMM: 4 -0.107530524024E+04 -0.33055E-03 -0.65479E-03 3508 0.506E-02 0.106E-01
RMM: 5 -0.107530525840E+04 -0.18164E-04 -0.37110E-03 3148 0.301E-02 0.471E-02
RMM: 6 -0.107530545326E+04 -0.19485E-03 -0.25701E-03 2372 0.162E-02 0.320E-02
RMM: 7 -0.107530566949E+04 -0.21623E-03 -0.23653E-03 2088 0.124E-02 0.169E-02
RMM: 8 -0.107530588025E+04 -0.21077E-03 -0.22052E-03 1972 0.112E-02 0.648E-03
RMM: 9 -0.107530608561E+04 -0.20536E-03 -0.20970E-03 1784 0.106E-02 0.441E-03
RMM: 10 -0.107530628941E+04 -0.20380E-03 -0.21044E-03 2017 0.145E-02 0.271E-03
RMM: 11 -0.107530648491E+04 -0.19550E-03 -0.19943E-03 1895 0.120E-02 0.168E-03
RMM: 12 -0.107530667382E+04 -0.18891E-03 -0.19463E-03 1833 0.134E-02 0.155E-03
RMM: 13 -0.107530685583E+04 -0.18201E-03 -0.18756E-03 1537 0.126E-02 0.197E-03
RMM: 14 -0.107530703114E+04 -0.17531E-03 -0.18075E-03 1434 0.134E-02 0.343E-03
RMM: 15 -0.107530720162E+04 -0.17049E-03 -0.17832E-03 1554 0.158E-02 0.369E-03
RMM: 16 -0.107530736756E+04 -0.16593E-03 -0.17307E-03 1542 0.155E-02 0.411E-03
RMM: 17 -0.107530752705E+04 -0.15949E-03 -0.16671E-03 1566 0.158E-02 0.435E-03
RMM: 18 -0.107530768186E+04 -0.15481E-03 -0.16151E-03 1485 0.157E-02 0.503E-03
RMM: 19 -0.107530783151E+04 -0.14966E-03 -0.15685E-03 1511 0.161E-02 0.589E-03
RMM: 20 -0.107530797659E+04 -0.14507E-03 -0.15232E-03 1484 0.157E-02 0.635E-03
RMM: 21 -0.107530811688E+04 -0.14029E-03 -0.14713E-03 1501 0.155E-02 0.706E-03
RMM: 22 -0.107530825272E+04 -0.13584E-03 -0.14301E-03 1465 0.151E-02 0.772E-03
RMM: 23 -0.107530838326E+04 -0.13055E-03 -0.13766E-03 1461 0.149E-02 0.829E-03
RMM: 24 -0.107530850846E+04 -0.12520E-03 -0.13215E-03 1417 0.152E-02 0.900E-03
RMM: 25 -0.107530863172E+04 -0.12326E-03 -0.13149E-03 1551 0.167E-02 0.958E-03
RMM: 26 -0.107530875043E+04 -0.11871E-03 -0.12573E-03 1452 0.150E-02 0.102E-02
RMM: 27 -0.107530886406E+04 -0.11363E-03 -0.12059E-03 1454 0.149E-02 0.108E-02
RMM: 28 -0.107530897371E+04 -0.10965E-03 -0.11656E-03 1424 0.152E-02 0.115E-02
RMM: 29 -0.107530907981E+04 -0.10610E-03 -0.11371E-03 1461 0.160E-02 0.121E-02
RMM: 30 -0.107530918321E+04 -0.10340E-03 -0.11066E-03 1482 0.157E-02 0.127E-02
RMM: 31 -0.107530928240E+04 -0.99186E-04 -0.10613E-03 1442 0.153E-02 0.132E-02
RMM: 32 -0.107530937891E+04 -0.96516E-04 -0.10456E-03 1468 0.158E-02 0.138E-02
RMM: 33 -0.107530947248E+04 -0.93562E-04 -0.10141E-03 1443 0.152E-02 0.143E-02
RMM: 34 -0.107530955968E+04 -0.87198E-04 -0.95085E-04 1377 0.146E-02
370 T= 736. E= -.10763344E+04 F= -.10753096E+04 E0= -.10752613E+04 EK= 0.14739E+02 SP= -.16E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 657 0.8933
Information: wavefunction orthogonal band 671 0.8935
Information: wavefunction orthogonal band 659 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107520783534E+04 0.10164E+00 -0.12560E+00 3374 0.116E+00 0.332E-01
RMM: 2 -0.107521480079E+04 -0.69654E-02 -0.91118E-02 4153 0.328E-01 0.256E-01
RMM: 3 -0.107521604541E+04 -0.12446E-02 -0.19284E-02 4139 0.114E-01 0.208E-01
RMM: 4 -0.107521604042E+04 0.49949E-05 -0.68840E-03 3622 0.531E-02 0.130E-01
RMM: 5 -0.107521609076E+04 -0.50341E-04 -0.35970E-03 3075 0.308E-02 0.404E-02
RMM: 6 -0.107521631126E+04 -0.22051E-03 -0.25072E-03 2394 0.166E-02 0.244E-02
RMM: 7 -0.107521651853E+04 -0.20727E-03 -0.21779E-03 2032 0.115E-02 0.127E-02
RMM: 8 -0.107521672207E+04 -0.20353E-03 -0.21095E-03 1946 0.102E-02 0.629E-03
RMM: 9 -0.107521691357E+04 -0.19151E-03 -0.19513E-03 1796 0.103E-02 0.419E-03
RMM: 10 -0.107521710755E+04 -0.19397E-03 -0.19990E-03 1928 0.130E-02 0.211E-03
RMM: 11 -0.107521728400E+04 -0.17646E-03 -0.18219E-03 1870 0.120E-02 0.155E-03
RMM: 12 -0.107521746005E+04 -0.17605E-03 -0.18289E-03 1760 0.137E-02 0.173E-03
RMM: 13 -0.107521762363E+04 -0.16358E-03 -0.17006E-03 1526 0.136E-02 0.275E-03
RMM: 14 -0.107521778591E+04 -0.16228E-03 -0.16947E-03 1507 0.151E-02 0.333E-03
RMM: 15 -0.107521794026E+04 -0.15435E-03 -0.16135E-03 1485 0.151E-02 0.388E-03
RMM: 16 -0.107521809147E+04 -0.15121E-03 -0.15839E-03 1513 0.145E-02 0.463E-03
RMM: 17 -0.107521823229E+04 -0.14082E-03 -0.14705E-03 1388 0.137E-02 0.547E-03
RMM: 18 -0.107521837076E+04 -0.13847E-03 -0.14551E-03 1450 0.153E-02 0.621E-03
RMM: 19 -0.107521850309E+04 -0.13233E-03 -0.14015E-03 1499 0.158E-02 0.686E-03
RMM: 20 -0.107521863070E+04 -0.12761E-03 -0.13449E-03 1410 0.144E-02 0.755E-03
RMM: 21 -0.107521875307E+04 -0.12237E-03 -0.12974E-03 1493 0.151E-02 0.820E-03
RMM: 22 -0.107521887046E+04 -0.11739E-03 -0.12457E-03 1428 0.149E-02 0.895E-03
RMM: 23 -0.107521898318E+04 -0.11273E-03 -0.12046E-03 1475 0.161E-02 0.962E-03
RMM: 24 -0.107521909277E+04 -0.10959E-03 -0.11696E-03 1464 0.154E-02 0.103E-02
RMM: 25 -0.107521919661E+04 -0.10384E-03 -0.11094E-03 1419 0.150E-02 0.109E-02
RMM: 26 -0.107521929781E+04 -0.10120E-03 -0.10871E-03 1470 0.156E-02 0.115E-02
RMM: 27 -0.107521939399E+04 -0.96179E-04 -0.10326E-03 1446 0.149E-02 0.121E-02
RMM: 28 -0.107521948734E+04 -0.93343E-04 -0.10079E-03 1436 0.152E-02 0.127E-02
RMM: 29 -0.107521957560E+04 -0.88264E-04 -0.95285E-04 1432 0.151E-02
371 T= 735. E= -.10763251E+04 F= -.10752196E+04 E0= -.10751712E+04 EK= 0.14728E+02 SP= -.16E+02 SK= 0.50E-02
Information: wavefunction orthogonal band 666 0.8898
Information: wavefunction orthogonal band 668 0.8882
Information: wavefunction orthogonal band 669 0.8901
Information: wavefunction orthogonal band 670 0.8981
Information: wavefunction orthogonal band 671 0.8956
Information: wavefunction orthogonal band 672 0.8962
Information: wavefunction orthogonal band 673 0.8987
Information: wavefunction orthogonal band 674 0.8871
Information: wavefunction orthogonal band 676 0.8977
Information: wavefunction orthogonal band 681 0.8965
Information: wavefunction orthogonal band 682 0.8989
Information: wavefunction orthogonal band 657 0.8964
Information: wavefunction orthogonal band 658 0.8934
Information: wavefunction orthogonal band 659 0.8967
Information: wavefunction orthogonal band 660 0.8939
Information: wavefunction orthogonal band 662 0.8900
Information: wavefunction orthogonal band 663 0.8963
Information: wavefunction orthogonal band 665 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107502463703E+04 0.19485E+00 -0.16520E+00 3412 0.130E+00 0.429E-01
RMM: 2 -0.107503233989E+04 -0.77029E-02 -0.11647E-01 4174 0.371E-01 0.327E-01
RMM: 3 -0.107503353269E+04 -0.11928E-02 -0.24108E-02 4252 0.131E-01 0.245E-01
RMM: 4 -0.107503330962E+04 0.22307E-03 -0.79707E-03 3709 0.626E-02 0.133E-01
RMM: 5 -0.107503322167E+04 0.87949E-04 -0.28480E-03 3212 0.322E-02 0.614E-02
RMM: 6 -0.107503333036E+04 -0.10869E-03 -0.18023E-03 2807 0.187E-02 0.408E-02
RMM: 7 -0.107503341709E+04 -0.86730E-04 -0.14546E-03 2129 0.133E-02 0.169E-02
RMM: 8 -0.107503353727E+04 -0.12018E-03 -0.12821E-03 1977 0.115E-02 0.760E-03
RMM: 9 -0.107503365584E+04 -0.11857E-03 -0.12084E-03 1792 0.105E-02 0.435E-03
RMM: 10 -0.107503377200E+04 -0.11616E-03 -0.12178E-03 2067 0.149E-02 0.201E-03
RMM: 11 -0.107503388376E+04 -0.11177E-03 -0.11780E-03 1961 0.125E-02 0.198E-03
RMM: 12 -0.107503398361E+04 -0.99841E-04 -0.10422E-03 1642 0.104E-02 0.222E-03
RMM: 13 -0.107503408130E+04 -0.97691E-04 -0.10441E-03 1570 0.139E-02 0.297E-03
RMM: 14 -0.107503417805E+04 -0.96753E-04 -0.10515E-03 1610 0.161E-02 0.351E-03
RMM: 15 -0.107503427100E+04 -0.92953E-04 -0.99269E-04 1521 0.140E-02
372 T= 730. E= -.10762995E+04 F= -.10750343E+04 E0= -.10749872E+04 EK= 0.14621E+02 SP= -.16E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 660 0.8947
Information: wavefunction orthogonal band 661 0.8943
Information: wavefunction orthogonal band 654 0.8682
Information: wavefunction orthogonal band 670 0.8904
Information: wavefunction orthogonal band 671 0.8895
Information: wavefunction orthogonal band 672 0.8747
Information: wavefunction orthogonal band 673 0.8561
Information: wavefunction orthogonal band 674 0.8553
Information: wavefunction orthogonal band 675 0.8780
Information: wavefunction orthogonal band 676 0.8961
Information: wavefunction orthogonal band 677 0.8630
Information: wavefunction orthogonal band 678 0.8775
Information: wavefunction orthogonal band 679 0.8736
Information: wavefunction orthogonal band 680 0.8658
Information: wavefunction orthogonal band 681 0.8993
Information: wavefunction orthogonal band 682 0.8925
Information: wavefunction orthogonal band 683 0.8888
Information: wavefunction orthogonal band 684 0.8891
Information: wavefunction orthogonal band 685 0.8867
Information: wavefunction orthogonal band 687 0.8846
Information: wavefunction orthogonal band 690 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107509915586E+04 -0.64978E-01 -0.13430E+00 3390 0.116E+00 0.383E-01
RMM: 2 -0.107510512813E+04 -0.59723E-02 -0.91530E-02 4155 0.325E-01 0.291E-01
RMM: 3 -0.107510595711E+04 -0.82899E-03 -0.19752E-02 4140 0.119E-01 0.196E-01
RMM: 4 -0.107510610235E+04 -0.14524E-03 -0.72047E-03 3683 0.595E-02 0.106E-01
RMM: 5 -0.107510599025E+04 0.11210E-03 -0.23556E-03 3131 0.288E-02 0.568E-02
RMM: 6 -0.107510610706E+04 -0.11681E-03 -0.16923E-03 2681 0.178E-02 0.268E-02
RMM: 7 -0.107510623766E+04 -0.13060E-03 -0.13906E-03 2056 0.123E-02 0.125E-02
RMM: 8 -0.107510635755E+04 -0.11989E-03 -0.12831E-03 2000 0.107E-02 0.916E-03
RMM: 9 -0.107510647768E+04 -0.12013E-03 -0.12433E-03 1884 0.112E-02 0.574E-03
RMM: 10 -0.107510660050E+04 -0.12282E-03 -0.12833E-03 2105 0.142E-02 0.245E-03
RMM: 11 -0.107510671626E+04 -0.11576E-03 -0.11975E-03 1839 0.107E-02 0.180E-03
RMM: 12 -0.107510682792E+04 -0.11167E-03 -0.11626E-03 1774 0.110E-02 0.179E-03
RMM: 13 -0.107510693540E+04 -0.10748E-03 -0.11224E-03 1525 0.122E-02 0.205E-03
RMM: 14 -0.107510704494E+04 -0.10954E-03 -0.11769E-03 1665 0.165E-02 0.277E-03
RMM: 15 -0.107510715141E+04 -0.10648E-03 -0.11325E-03 1494 0.142E-02 0.319E-03
RMM: 16 -0.107510725276E+04 -0.10134E-03 -0.10902E-03 1485 0.151E-02 0.367E-03
RMM: 17 -0.107510735384E+04 -0.10109E-03 -0.10811E-03 1518 0.163E-02 0.415E-03
RMM: 18 -0.107510745607E+04 -0.10223E-03 -0.10960E-03 1542 0.171E-02 0.490E-03
RMM: 19 -0.107510755313E+04 -0.97054E-04 -0.10325E-03 1427 0.147E-02 0.548E-03
RMM: 20 -0.107510764941E+04 -0.96287E-04 -0.10340E-03 1485 0.162E-02 0.610E-03
RMM: 21 -0.107510774379E+04 -0.94374E-04 -0.10177E-03 1501 0.163E-02 0.640E-03
RMM: 22 -0.107510783780E+04 -0.94012E-04 -0.10240E-03 1565 0.167E-02 0.660E-03
RMM: 23 -0.107510792887E+04 -0.91068E-04 -0.99198E-04 1665 0.154E-02
373 T= 735. E= -.10763007E+04 F= -.10751079E+04 E0= -.10750619E+04 EK= 0.14733E+02 SP= -.16E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 657 0.8686
Information: wavefunction orthogonal band 658 0.8986
Information: wavefunction orthogonal band 659 0.8817
Information: wavefunction orthogonal band 660 0.8909
Information: wavefunction orthogonal band 664 0.8816
Information: wavefunction orthogonal band 667 0.8964
Information: wavefunction orthogonal band 654 0.8820
Information: wavefunction orthogonal band 655 0.8984
Information: wavefunction orthogonal band 656 0.8994
Information: wavefunction orthogonal band 658 0.8982
Information: wavefunction orthogonal band 673 0.8863
Information: wavefunction orthogonal band 675 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107539755372E+04 -0.28972E+00 -0.12998E+00 3370 0.111E+00 0.422E-01
RMM: 2 -0.107540296401E+04 -0.54103E-02 -0.85569E-02 4080 0.296E-01 0.313E-01
RMM: 3 -0.107540330111E+04 -0.33710E-03 -0.19179E-02 3888 0.111E-01 0.144E-01
RMM: 4 -0.107540399146E+04 -0.69035E-03 -0.67613E-03 3593 0.525E-02 0.103E-01
RMM: 5 -0.107540377253E+04 0.21893E-03 -0.22654E-03 2876 0.250E-02 0.690E-02
RMM: 6 -0.107540391453E+04 -0.14200E-03 -0.20669E-03 2763 0.191E-02 0.195E-02
RMM: 7 -0.107540404966E+04 -0.13514E-03 -0.15084E-03 2024 0.126E-02 0.117E-02
RMM: 8 -0.107540419816E+04 -0.14850E-03 -0.15609E-03 2018 0.123E-02 0.798E-03
RMM: 9 -0.107540434088E+04 -0.14272E-03 -0.14380E-03 1784 0.946E-03 0.627E-03
RMM: 10 -0.107540448913E+04 -0.14825E-03 -0.15037E-03 1909 0.106E-02 0.219E-03
RMM: 11 -0.107540462786E+04 -0.13873E-03 -0.14209E-03 1828 0.990E-03 0.185E-03
RMM: 12 -0.107540476668E+04 -0.13882E-03 -0.14232E-03 1673 0.999E-03 0.192E-03
RMM: 13 -0.107540489971E+04 -0.13303E-03 -0.13863E-03 1532 0.130E-02 0.270E-03
RMM: 14 -0.107540504009E+04 -0.14038E-03 -0.14846E-03 1660 0.164E-02 0.302E-03
RMM: 15 -0.107540517308E+04 -0.13299E-03 -0.13795E-03 1453 0.134E-02 0.359E-03
RMM: 16 -0.107540530755E+04 -0.13447E-03 -0.14041E-03 1523 0.151E-02 0.411E-03
RMM: 17 -0.107540543842E+04 -0.13087E-03 -0.13758E-03 1485 0.160E-02 0.459E-03
RMM: 18 -0.107540557149E+04 -0.13307E-03 -0.14000E-03 1607 0.167E-02 0.485E-03
RMM: 19 -0.107540570157E+04 -0.13008E-03 -0.13692E-03 1515 0.153E-02 0.522E-03
RMM: 20 -0.107540583019E+04 -0.12862E-03 -0.13449E-03 1459 0.147E-02 0.585E-03
RMM: 21 -0.107540595751E+04 -0.12732E-03 -0.13390E-03 1487 0.152E-02 0.656E-03
RMM: 22 -0.107540608315E+04 -0.12564E-03 -0.13192E-03 1439 0.146E-02 0.727E-03
RMM: 23 -0.107540620638E+04 -0.12323E-03 -0.12957E-03 1440 0.150E-02 0.806E-03
RMM: 24 -0.107540632924E+04 -0.12287E-03 -0.12991E-03 1469 0.158E-02 0.877E-03
RMM: 25 -0.107540645158E+04 -0.12233E-03 -0.13048E-03 1538 0.166E-02 0.947E-03
RMM: 26 -0.107540657110E+04 -0.11952E-03 -0.12604E-03 1409 0.149E-02 0.102E-02
RMM: 27 -0.107540668920E+04 -0.11810E-03 -0.12558E-03 1470 0.160E-02 0.109E-02
RMM: 28 -0.107540680709E+04 -0.11789E-03 -0.12500E-03 1485 0.160E-02 0.116E-02
RMM: 29 -0.107540692223E+04 -0.11514E-03 -0.12225E-03 1442 0.156E-02 0.123E-02
RMM: 30 -0.107540703601E+04 -0.11378E-03 -0.12093E-03 1439 0.158E-02 0.130E-02
RMM: 31 -0.107540714931E+04 -0.11330E-03 -0.12101E-03 1474 0.164E-02 0.137E-02
RMM: 32 -0.107540726016E+04 -0.11085E-03 -0.11775E-03 1415 0.155E-02 0.144E-02
RMM: 33 -0.107540737011E+04 -0.10995E-03 -0.11759E-03 1459 0.161E-02 0.150E-02
RMM: 34 -0.107540747886E+04 -0.10874E-03 -0.11621E-03 1473 0.158E-02 0.157E-02
RMM: 35 -0.107540758393E+04 -0.10507E-03 -0.11201E-03 1412 0.149E-02 0.164E-02
RMM: 36 -0.107540768951E+04 -0.10558E-03 -0.11280E-03 1446 0.158E-02 0.170E-02
RMM: 37 -0.107540779274E+04 -0.10324E-03 -0.11018E-03 1397 0.155E-02 0.177E-02
RMM: 38 -0.107540789523E+04 -0.10249E-03 -0.11015E-03 1447 0.160E-02 0.183E-02
RMM: 39 -0.107540799554E+04 -0.10031E-03 -0.10770E-03 1451 0.155E-02 0.189E-02
RMM: 40 -0.107540809480E+04 -0.99264E-04 -0.10640E-03 1423 0.154E-02 0.196E-02
RMM: 41 -0.107540819179E+04 -0.96981E-04 -0.10377E-03 1396 0.152E-02 0.202E-02
RMM: 42 -0.107540828880E+04 -0.97017E-04 -0.10443E-03 1439 0.156E-02 0.208E-02
RMM: 43 -0.107540838354E+04 -0.94733E-04 -0.10121E-03 1373 0.144E-02 0.214E-02
RMM: 44 -0.107540847593E+04 -0.92398E-04 -0.99131E-04 1384 0.146E-02
374 T= 750. E= -.10763236E+04 F= -.10754085E+04 E0= -.10753610E+04 EK= 0.15034E+02 SP= -.16E+02 SK= 0.15E-03
Information: wavefunction orthogonal band 665 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107558700207E+04 -0.17862E+00 -0.11545E+00 3353 0.108E+00 0.347E-01
RMM: 2 -0.107559292737E+04 -0.59253E-02 -0.82368E-02 4144 0.290E-01 0.268E-01
RMM: 3 -0.107559405661E+04 -0.11292E-02 -0.19086E-02 4119 0.106E-01 0.222E-01
RMM: 4 -0.107559377048E+04 0.28613E-03 -0.50693E-03 3497 0.479E-02 0.124E-01
RMM: 5 -0.107559392707E+04 -0.15658E-03 -0.34727E-03 3136 0.321E-02 0.486E-02
RMM: 6 -0.107559402414E+04 -0.97071E-04 -0.17510E-03 2604 0.183E-02 0.341E-02
RMM: 7 -0.107559413502E+04 -0.11088E-03 -0.15188E-03 2070 0.124E-02 0.205E-02
RMM: 8 -0.107559426062E+04 -0.12560E-03 -0.14729E-03 2220 0.131E-02 0.729E-03
RMM: 9 -0.107559439183E+04 -0.13122E-03 -0.13525E-03 1803 0.942E-03 0.512E-03
RMM: 10 -0.107559451341E+04 -0.12158E-03 -0.12570E-03 1780 0.102E-02 0.315E-03
RMM: 11 -0.107559463562E+04 -0.12221E-03 -0.12730E-03 1906 0.126E-02 0.256E-03
RMM: 12 -0.107559475148E+04 -0.11586E-03 -0.12270E-03 1776 0.129E-02 0.148E-03
RMM: 13 -0.107559486387E+04 -0.11239E-03 -0.11831E-03 1539 0.124E-02 0.160E-03
RMM: 14 -0.107559497313E+04 -0.10926E-03 -0.11657E-03 1492 0.150E-02 0.219E-03
RMM: 15 -0.107559508202E+04 -0.10889E-03 -0.11693E-03 1503 0.158E-02 0.258E-03
RMM: 16 -0.107559518774E+04 -0.10571E-03 -0.11357E-03 1553 0.156E-02 0.306E-03
RMM: 17 -0.107559529136E+04 -0.10362E-03 -0.11083E-03 1451 0.147E-02 0.348E-03
RMM: 18 -0.107559539263E+04 -0.10127E-03 -0.11042E-03 1441 0.157E-02 0.392E-03
RMM: 19 -0.107559548807E+04 -0.95438E-04 -0.10803E-03 1492 0.159E-02 0.438E-03
RMM: 20 -0.107559558276E+04 -0.94694E-04 -0.10102E-03 1416 0.147E-02 0.485E-03
RMM: 21 -0.107559567682E+04 -0.94063E-04 -0.10152E-03 1480 0.156E-02 0.532E-03
RMM: 22 -0.107559576873E+04 -0.91909E-04 -0.99320E-04 1479 0.150E-02
375 T= 759. E= -.10763371E+04 F= -.10755958E+04 E0= -.10755480E+04 EK= 0.15206E+02 SP= -.16E+02 SK= 0.34E-03
Information: wavefunction orthogonal band 664 0.8894
Information: wavefunction orthogonal band 667 0.8907
Information: wavefunction orthogonal band 668 0.8993
Information: wavefunction orthogonal band 669 0.8880
Information: wavefunction orthogonal band 670 0.8896
Information: wavefunction orthogonal band 671 0.8980
Information: wavefunction orthogonal band 672 0.8930
Information: wavefunction orthogonal band 673 0.8902
Information: wavefunction orthogonal band 674 0.8926
Information: wavefunction orthogonal band 676 0.8948
Information: wavefunction orthogonal band 777 0.8963
Information: wavefunction orthogonal band 780 0.8732
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107547071489E+04 0.12496E+00 -0.11876E+00 3335 0.112E+00 0.336E-01
RMM: 2 -0.107547734718E+04 -0.66323E-02 -0.86738E-02 4162 0.308E-01 0.259E-01
RMM: 3 -0.107547862612E+04 -0.12789E-02 -0.20033E-02 4207 0.109E-01 0.223E-01
RMM: 4 -0.107547834308E+04 0.28305E-03 -0.44083E-03 3558 0.475E-02 0.134E-01
RMM: 5 -0.107547844842E+04 -0.10534E-03 -0.34653E-03 3070 0.335E-02 0.442E-02
RMM: 6 -0.107547850819E+04 -0.59770E-04 -0.15002E-03 2622 0.184E-02 0.300E-02
RMM: 7 -0.107547861047E+04 -0.10228E-03 -0.13031E-03 2028 0.119E-02 0.184E-02
RMM: 8 -0.107547871479E+04 -0.10432E-03 -0.12121E-03 2104 0.117E-02 0.784E-03
RMM: 9 -0.107547882465E+04 -0.10985E-03 -0.11365E-03 1792 0.941E-03 0.522E-03
RMM: 10 -0.107547892828E+04 -0.10364E-03 -0.10752E-03 1820 0.110E-02 0.287E-03
RMM: 11 -0.107547903565E+04 -0.10737E-03 -0.11073E-03 1940 0.126E-02 0.237E-03
RMM: 12 -0.107547913642E+04 -0.10076E-03 -0.10662E-03 1813 0.128E-02 0.143E-03
RMM: 13 -0.107547923504E+04 -0.98628E-04 -0.10388E-03 1566 0.124E-02 0.168E-03
RMM: 14 -0.107547932996E+04 -0.94917E-04 -0.10169E-03 1522 0.147E-02 0.227E-03
RMM: 15 -0.107547942651E+04 -0.96547E-04 -0.10328E-03 1504 0.156E-02 0.307E-03
RMM: 16 -0.107547952024E+04 -0.93732E-04 -0.10114E-03 1560 0.160E-02 0.372E-03
RMM: 17 -0.107547961359E+04 -0.93352E-04 -0.99711E-04 1469 0.153E-02
376 T= 752. E= -.10763206E+04 F= -.10754796E+04 E0= -.10754337E+04 EK= 0.15075E+02 SP= -.16E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 657 0.8977
Information: wavefunction orthogonal band 658 0.8709
Information: wavefunction orthogonal band 659 0.8932
Information: wavefunction orthogonal band 663 0.8998
Information: wavefunction orthogonal band 666 0.8923
Information: wavefunction orthogonal band 655 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107526425574E+04 0.21526E+00 -0.12816E+00 3365 0.116E+00 0.346E-01
RMM: 2 -0.107527088480E+04 -0.66291E-02 -0.87803E-02 4103 0.322E-01 0.258E-01
RMM: 3 -0.107527193134E+04 -0.10465E-02 -0.18354E-02 4109 0.114E-01 0.165E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 4 -0.107527201451E+04 -0.83174E-04 -0.41455E-03 3496 0.517E-02 0.561E-02
RMM: 5 -0.107527215672E+04 -0.14220E-03 -0.19923E-03 3191 0.274E-02 0.433E-02
RMM: 6 -0.107527215923E+04 -0.25129E-05 -0.10189E-03 2096 0.158E-02 0.229E-02
RMM: 7 -0.107527224662E+04 -0.87391E-04 -0.10189E-03 2176 0.152E-02 0.933E-03
RMM: 8 -0.107527232435E+04 -0.77732E-04 -0.81798E-04 1914 0.107E-02
377 T= 740. E= -.10763031E+04 F= -.10752723E+04 E0= -.10752285E+04 EK= 0.14828E+02 SP= -.16E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 658 0.8913
Information: wavefunction orthogonal band 779 0.7602
Information: wavefunction orthogonal band 654 0.8833
Information: wavefunction orthogonal band 655 0.8984
Information: wavefunction orthogonal band 656 0.8993
Information: wavefunction orthogonal band 772 0.8820
Information: wavefunction orthogonal band 773 0.8996
Information: wavefunction orthogonal band 774 0.8629
Information: wavefunction orthogonal band 775 0.8569
Information: wavefunction orthogonal band 776 0.8886
Information: wavefunction orthogonal band 777 0.8804
Information: wavefunction orthogonal band 778 0.8575
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107520014504E+04 0.72102E-01 -0.11045E+00 3375 0.110E+00 0.286E-01
RMM: 2 -0.107520604222E+04 -0.58972E-02 -0.71866E-02 4092 0.298E-01 0.215E-01
RMM: 3 -0.107520700746E+04 -0.96524E-03 -0.14256E-02 4044 0.108E-01 0.149E-01
RMM: 4 -0.107520732148E+04 -0.31402E-03 -0.47216E-03 3558 0.519E-02 0.707E-02
RMM: 5 -0.107520734260E+04 -0.21118E-04 -0.23082E-03 3065 0.274E-02 0.391E-02
RMM: 6 -0.107520741930E+04 -0.76702E-04 -0.12880E-03 2142 0.164E-02 0.232E-02
RMM: 7 -0.107520754645E+04 -0.12715E-03 -0.13708E-03 2290 0.164E-02 0.931E-03
RMM: 8 -0.107520765125E+04 -0.10480E-03 -0.10978E-03 1836 0.998E-03 0.665E-03
RMM: 9 -0.107520775555E+04 -0.10430E-03 -0.10754E-03 1727 0.103E-02 0.504E-03
RMM: 10 -0.107520786081E+04 -0.10527E-03 -0.11057E-03 2164 0.160E-02 0.390E-03
RMM: 11 -0.107520796340E+04 -0.10259E-03 -0.10832E-03 1888 0.129E-02 0.250E-03
RMM: 12 -0.107520805998E+04 -0.96576E-04 -0.10253E-03 2001 0.130E-02 0.191E-03
RMM: 13 -0.107520815457E+04 -0.94595E-04 -0.10053E-03 1713 0.129E-02 0.245E-03
RMM: 14 -0.107520824728E+04 -0.92708E-04 -0.10035E-03 1647 0.158E-02 0.304E-03
RMM: 15 -0.107520834181E+04 -0.94533E-04 -0.10321E-03 1597 0.169E-02 0.358E-03
RMM: 16 -0.107520843392E+04 -0.92108E-04 -0.10102E-03 1577 0.159E-02 0.412E-03
RMM: 17 -0.107520852415E+04 -0.90234E-04 -0.99235E-04 1511 0.149E-02
378 T= 733. E= -.10763077E+04 F= -.10752085E+04 E0= -.10751660E+04 EK= 0.14684E+02 SP= -.16E+02 SK= 0.91E-02
Information: wavefunction orthogonal band 668 0.8891
Information: wavefunction orthogonal band 674 0.8895
Information: wavefunction orthogonal band 675 0.8928
Information: wavefunction orthogonal band 678 0.8982
Information: wavefunction orthogonal band 679 0.8982
Information: wavefunction orthogonal band 680 0.8964
Information: wavefunction orthogonal band 681 0.8985
Information: wavefunction orthogonal band 689 0.8908
Information: wavefunction orthogonal band 775 0.8252
Information: wavefunction orthogonal band 777 0.8696
Information: wavefunction orthogonal band 778 0.8022
Information: wavefunction orthogonal band 779 0.7083
Information: wavefunction orthogonal band 659 0.8996
Information: wavefunction orthogonal band 766 0.8897
Information: wavefunction orthogonal band 767 0.8810
Information: wavefunction orthogonal band 768 0.8722
Information: wavefunction orthogonal band 769 0.8351
Information: wavefunction orthogonal band 770 0.8515
Information: wavefunction orthogonal band 771 0.8053
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107521188938E+04 -0.34555E-02 -0.10407E+00 3362 0.106E+00 0.273E-01
RMM: 2 -0.107521738842E+04 -0.54990E-02 -0.68598E-02 4064 0.288E-01 0.208E-01
RMM: 3 -0.107521815076E+04 -0.76235E-03 -0.12947E-02 3970 0.102E-01 0.152E-01
RMM: 4 -0.107521842660E+04 -0.27584E-03 -0.45275E-03 3482 0.482E-02 0.815E-02
RMM: 5 -0.107521835653E+04 0.70064E-04 -0.20633E-03 3047 0.274E-02 0.412E-02
RMM: 6 -0.107521839812E+04 -0.41585E-04 -0.10208E-03 2220 0.159E-02 0.257E-02
RMM: 7 -0.107521849284E+04 -0.94723E-04 -0.10443E-03 2258 0.150E-02 0.127E-02
RMM: 8 -0.107521856649E+04 -0.73652E-04 -0.82267E-04 1864 0.996E-03
379 T= 729. E= -.10763101E+04 F= -.10752186E+04 E0= -.10751771E+04 EK= 0.14602E+02 SP= -.16E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 665 0.8887
Information: wavefunction orthogonal band 775 0.8828
Information: wavefunction orthogonal band 658 0.8938
Information: wavefunction orthogonal band 659 0.8988
Information: wavefunction orthogonal band 660 0.8919
Information: wavefunction orthogonal band 661 0.8980
Information: wavefunction orthogonal band 662 0.8955
Information: wavefunction orthogonal band 663 0.8937
Information: wavefunction orthogonal band 664 0.8961
Information: wavefunction orthogonal band 665 0.8932
Information: wavefunction orthogonal band 673 0.8957
Information: wavefunction orthogonal band 675 0.8983
Information: wavefunction orthogonal band 676 0.8996
Information: wavefunction orthogonal band 762 0.8876
Information: wavefunction orthogonal band 763 0.8515
Information: wavefunction orthogonal band 764 0.8485
Information: wavefunction orthogonal band 765 0.8065
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107522409682E+04 -0.56040E-02 -0.12086E+00 3343 0.113E+00 0.323E-01
RMM: 2 -0.107522968201E+04 -0.55852E-02 -0.75592E-02 4097 0.303E-01 0.250E-01
RMM: 3 -0.107523004858E+04 -0.36657E-03 -0.14380E-02 3984 0.108E-01 0.145E-01
RMM: 4 -0.107523019662E+04 -0.14804E-03 -0.41923E-03 3437 0.503E-02 0.548E-02
RMM: 5 -0.107523031976E+04 -0.12314E-03 -0.15601E-03 2964 0.250E-02 0.468E-02
RMM: 6 -0.107523032103E+04 -0.12747E-05 -0.80092E-04 2200 0.161E-02
380 T= 725. E= -.10763038E+04 F= -.10752303E+04 E0= -.10751905E+04 EK= 0.14517E+02 SP= -.16E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 758 0.8983
Information: wavefunction orthogonal band 759 0.8899
Information: wavefunction orthogonal band 760 0.8719
Information: wavefunction orthogonal band 761 0.8874
Information: wavefunction orthogonal band 762 0.8765
Information: wavefunction orthogonal band 764 0.8841
Information: wavefunction orthogonal band 769 0.8746
Information: wavefunction orthogonal band 747 0.8691
Information: wavefunction orthogonal band 755 0.8769
Information: wavefunction orthogonal band 756 0.8966
Information: wavefunction orthogonal band 757 0.8886
Information: wavefunction orthogonal band 758 0.8637
Information: wavefunction orthogonal band 759 0.8817
Information: wavefunction orthogonal band 760 0.8929
Information: wavefunction orthogonal band 761 0.8777
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107526597333E+04 -0.35654E-01 -0.11888E+00 3444 0.111E+00 0.333E-01
RMM: 2 -0.107527120492E+04 -0.52316E-02 -0.70815E-02 4046 0.281E-01 0.250E-01
RMM: 3 -0.107527158095E+04 -0.37603E-03 -0.15153E-02 3883 0.106E-01 0.127E-01
RMM: 4 -0.107527193490E+04 -0.35395E-03 -0.44183E-03 3582 0.489E-02 0.725E-02
RMM: 5 -0.107527189759E+04 0.37309E-04 -0.14568E-03 2736 0.231E-02 0.533E-02
RMM: 6 -0.107527195578E+04 -0.58187E-04 -0.10897E-03 2611 0.178E-02 0.171E-02
RMM: 7 -0.107527201685E+04 -0.61074E-04 -0.75762E-04 1962 0.120E-02
381 T= 720. E= -.10763170E+04 F= -.10752720E+04 E0= -.10752340E+04 EK= 0.14432E+02 SP= -.15E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 724 0.8988
Information: wavefunction orthogonal band 731 0.8917
Information: wavefunction orthogonal band 732 0.8908
Information: wavefunction orthogonal band 733 0.8953
Information: wavefunction orthogonal band 737 0.8927
Information: wavefunction orthogonal band 738 0.8893
Information: wavefunction orthogonal band 740 0.8943
Information: wavefunction orthogonal band 742 0.8969
Information: wavefunction orthogonal band 743 0.8947
Information: wavefunction orthogonal band 746 0.8833
Information: wavefunction orthogonal band 747 0.8953
Information: wavefunction orthogonal band 749 0.8874
Information: wavefunction orthogonal band 750 0.8924
Information: wavefunction orthogonal band 751 0.8874
Information: wavefunction orthogonal band 752 0.8800
Information: wavefunction orthogonal band 753 0.8857
Information: wavefunction orthogonal band 754 0.8880
Information: wavefunction orthogonal band 755 0.8781
Information: wavefunction orthogonal band 774 0.8917
Information: wavefunction orthogonal band 718 0.8959
Information: wavefunction orthogonal band 730 0.8934
Information: wavefunction orthogonal band 732 0.8836
Information: wavefunction orthogonal band 733 0.8995
Information: wavefunction orthogonal band 740 0.8780
Information: wavefunction orthogonal band 741 0.8924
Information: wavefunction orthogonal band 742 0.8766
Information: wavefunction orthogonal band 743 0.8796
Information: wavefunction orthogonal band 745 0.8905
Information: wavefunction orthogonal band 747 0.8850
Information: wavefunction orthogonal band 749 0.8927
Information: wavefunction orthogonal band 751 0.8675
Information: wavefunction orthogonal band 752 0.8716
Information: wavefunction orthogonal band 753 0.8865
Information: wavefunction orthogonal band 754 0.8845
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107515285260E+04 0.11910E+00 -0.10686E+00 3511 0.106E+00 0.302E-01
RMM: 2 -0.107515832801E+04 -0.54754E-02 -0.66182E-02 3937 0.270E-01 0.220E-01
RMM: 3 -0.107515908235E+04 -0.75434E-03 -0.13727E-02 3786 0.100E-01 0.121E-01
RMM: 4 -0.107515932969E+04 -0.24734E-03 -0.37212E-03 3494 0.452E-02 0.511E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 91
RMM: 5 -0.107515940908E+04 -0.79393E-04 -0.14580E-03 2797 0.218E-02 0.400E-02
RMM: 6 -0.107515943707E+04 -0.27992E-04 -0.82370E-04 2118 0.145E-02
382 T= 708. E= -.10763278E+04 F= -.10751594E+04 E0= -.10751224E+04 EK= 0.14188E+02 SP= -.15E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 724 0.9000
Information: wavefunction orthogonal band 727 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107479436664E+04 0.36504E+00 -0.13920E+00 3383 0.122E+00 0.361E-01
RMM: 2 -0.107480133584E+04 -0.69692E-02 -0.90577E-02 4058 0.334E-01 0.266E-01
RMM: 3 -0.107480228194E+04 -0.94610E-03 -0.18718E-02 4104 0.124E-01 0.153E-01
RMM: 4 -0.107480272730E+04 -0.44536E-03 -0.56056E-03 3700 0.573E-02 0.922E-02
RMM: 5 -0.107480248981E+04 0.23749E-03 -0.16798E-03 3055 0.270E-02 0.482E-02
RMM: 6 -0.107480255804E+04 -0.68226E-04 -0.10866E-03 2632 0.177E-02 0.209E-02
RMM: 7 -0.107480261555E+04 -0.57512E-04 -0.78041E-04 1985 0.120E-02
383 T= 686. E= -.10762935E+04 F= -.10748026E+04 E0= -.10747656E+04 EK= 0.13745E+02 SP= -.15E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 664 0.8999
Information: wavefunction orthogonal band 705 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107467028618E+04 0.13227E+00 -0.17442E+00 3402 0.133E+00 0.455E-01
RMM: 2 -0.107467727946E+04 -0.69933E-02 -0.10647E-01 4056 0.360E-01 0.327E-01
RMM: 3 -0.107467770629E+04 -0.42683E-03 -0.22706E-02 3983 0.139E-01 0.152E-01
RMM: 4 -0.107467830957E+04 -0.60328E-03 -0.71103E-03 3929 0.658E-02 0.110E-01
RMM: 5 -0.107467795838E+04 0.35119E-03 -0.15931E-03 2988 0.279E-02 0.705E-02
RMM: 6 -0.107467805597E+04 -0.97593E-04 -0.16145E-03 2858 0.229E-02 0.262E-02
RMM: 7 -0.107467809585E+04 -0.39884E-04 -0.81598E-04 2107 0.144E-02
384 T= 675. E= -.10762738E+04 F= -.10746781E+04 E0= -.10746402E+04 EK= 0.13531E+02 SP= -.15E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 657 0.8862
Information: wavefunction orthogonal band 658 0.8437
Information: wavefunction orthogonal band 661 0.8944
Information: wavefunction orthogonal band 702 0.8984
Information: wavefunction orthogonal band 686 0.8982
Information: wavefunction orthogonal band 691 0.8850
Information: wavefunction orthogonal band 695 0.8953
Information: wavefunction orthogonal band 696 0.8985
Information: wavefunction orthogonal band 702 0.8847
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107504310838E+04 -0.36505E+00 -0.13182E+00 3376 0.116E+00 0.382E-01
RMM: 2 -0.107504840064E+04 -0.52923E-02 -0.78532E-02 3995 0.304E-01 0.281E-01
RMM: 3 -0.107504881219E+04 -0.41154E-03 -0.17557E-02 3918 0.118E-01 0.127E-01
RMM: 4 -0.107504930496E+04 -0.49278E-03 -0.53736E-03 3743 0.547E-02 0.887E-02
RMM: 5 -0.107504914225E+04 0.16271E-03 -0.16390E-03 2788 0.246E-02 0.581E-02
RMM: 6 -0.107504925139E+04 -0.10914E-03 -0.15494E-03 2720 0.196E-02 0.182E-02
RMM: 7 -0.107504933276E+04 -0.81375E-04 -0.10128E-03 1975 0.129E-02 0.127E-02
RMM: 8 -0.107504942128E+04 -0.88517E-04 -0.98992E-04 1976 0.122E-02
385 T= 687. E= -.10763147E+04 F= -.10750494E+04 E0= -.10750096E+04 EK= 0.13765E+02 SP= -.15E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 662 0.8955
Information: wavefunction orthogonal band 668 0.8927
Information: wavefunction orthogonal band 671 0.8790
Information: wavefunction orthogonal band 672 0.8937
Information: wavefunction orthogonal band 675 0.8965
Information: wavefunction orthogonal band 676 0.8927
Information: wavefunction orthogonal band 683 0.8974
Information: wavefunction orthogonal band 684 0.8985
Information: wavefunction orthogonal band 689 0.8881
Information: wavefunction orthogonal band 692 0.8995
Information: wavefunction orthogonal band 713 0.8993
Information: wavefunction orthogonal band 670 0.8892
Information: wavefunction orthogonal band 705 0.8959
Information: wavefunction orthogonal band 712 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107539903835E+04 -0.34971E+00 -0.11659E+00 3390 0.108E+00 0.364E-01
RMM: 2 -0.107540446887E+04 -0.54305E-02 -0.71998E-02 4049 0.279E-01 0.269E-01
RMM: 3 -0.107540502787E+04 -0.55900E-03 -0.16270E-02 3862 0.105E-01 0.119E-01
RMM: 4 -0.107540548105E+04 -0.45318E-03 -0.51170E-03 3539 0.475E-02 0.748E-02
RMM: 5 -0.107540547849E+04 0.25591E-05 -0.19988E-03 2693 0.222E-02 0.551E-02
RMM: 6 -0.107540558995E+04 -0.11146E-03 -0.16995E-03 2566 0.175E-02 0.141E-02
RMM: 7 -0.107540571262E+04 -0.12267E-03 -0.13453E-03 1972 0.120E-02 0.985E-03
RMM: 8 -0.107540583256E+04 -0.11994E-03 -0.12673E-03 1901 0.115E-02 0.796E-03
RMM: 9 -0.107540595408E+04 -0.12152E-03 -0.12632E-03 1870 0.125E-02 0.542E-03
RMM: 10 -0.107540607016E+04 -0.11608E-03 -0.12187E-03 1965 0.125E-02 0.164E-03
RMM: 11 -0.107540618426E+04 -0.11410E-03 -0.11939E-03 1902 0.126E-02 0.142E-03
RMM: 12 -0.107540629478E+04 -0.11053E-03 -0.11582E-03 1816 0.126E-02 0.136E-03
RMM: 13 -0.107540640139E+04 -0.10661E-03 -0.11326E-03 1606 0.138E-02 0.167E-03
RMM: 14 -0.107540650833E+04 -0.10694E-03 -0.11566E-03 1609 0.160E-02 0.217E-03
RMM: 15 -0.107540661069E+04 -0.10236E-03 -0.10831E-03 1462 0.143E-02 0.246E-03
RMM: 16 -0.107540671286E+04 -0.10218E-03 -0.11062E-03 1595 0.169E-02 0.297E-03
RMM: 17 -0.107540681337E+04 -0.10050E-03 -0.10840E-03 1540 0.163E-02 0.339E-03
RMM: 18 -0.107540691071E+04 -0.97340E-04 -0.10459E-03 1485 0.157E-02 0.385E-03
RMM: 19 -0.107540700759E+04 -0.96884E-04 -0.10408E-03 1497 0.166E-02 0.432E-03
RMM: 20 -0.107540710333E+04 -0.95744E-04 -0.10322E-03 1519 0.167E-02 0.469E-03
RMM: 21 -0.107540719936E+04 -0.96021E-04 -0.10356E-03 1541 0.164E-02 0.509E-03
RMM: 22 -0.107540729075E+04 -0.91397E-04 -0.97442E-04 1407 0.140E-02
386 T= 699. E= -.10763519E+04 F= -.10754073E+04 E0= -.10753652E+04 EK= 0.13996E+02 SP= -.15E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 708 0.8997
Information: wavefunction orthogonal band 656 0.8984
Information: wavefunction orthogonal band 659 0.8981
Information: wavefunction orthogonal band 718 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107530821891E+04 0.98980E-01 -0.12278E+00 3369 0.112E+00 0.341E-01
RMM: 2 -0.107531450579E+04 -0.62869E-02 -0.81546E-02 4088 0.303E-01 0.250E-01
RMM: 3 -0.107531566218E+04 -0.11564E-02 -0.18931E-02 4117 0.113E-01 0.153E-01
RMM: 4 -0.107531602687E+04 -0.36469E-03 -0.52038E-03 3575 0.509E-02 0.892E-02
RMM: 5 -0.107531591150E+04 0.11537E-03 -0.23161E-03 2984 0.269E-02 0.439E-02
RMM: 6 -0.107531599516E+04 -0.83659E-04 -0.13769E-03 2209 0.159E-02 0.203E-02
RMM: 7 -0.107531611240E+04 -0.11724E-03 -0.13092E-03 2071 0.144E-02 0.919E-03
RMM: 8 -0.107531621975E+04 -0.10735E-03 -0.11338E-03 1898 0.108E-02 0.531E-03
RMM: 9 -0.107531632441E+04 -0.10466E-03 -0.10868E-03 1769 0.112E-02 0.357E-03
RMM: 10 -0.107531643010E+04 -0.10569E-03 -0.11512E-03 2147 0.167E-02 0.239E-03
RMM: 11 -0.107531652944E+04 -0.99332E-04 -0.10455E-03 1825 0.116E-02 0.174E-03
RMM: 12 -0.107531662194E+04 -0.92502E-04 -0.98817E-04 1928 0.137E-02
387 T= 690. E= -.10763361E+04 F= -.10753166E+04 E0= -.10752733E+04 EK= 0.13833E+02 SP= -.15E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 699 0.8997
Information: wavefunction orthogonal band 726 0.8943
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107506224899E+04 0.25428E+00 -0.13440E+00 3375 0.116E+00 0.358E-01
RMM: 2 -0.107506892176E+04 -0.66728E-02 -0.90517E-02 4125 0.324E-01 0.264E-01
RMM: 3 -0.107507024222E+04 -0.13205E-02 -0.21543E-02 4178 0.117E-01 0.162E-01
RMM: 4 -0.107507058229E+04 -0.34006E-03 -0.56165E-03 3620 0.525E-02 0.857E-02
RMM: 5 -0.107507051995E+04 0.62334E-04 -0.27730E-03 3032 0.278E-02 0.432E-02
RMM: 6 -0.107507062239E+04 -0.10244E-03 -0.16982E-03 2255 0.162E-02 0.220E-02
RMM: 7 -0.107507077060E+04 -0.14820E-03 -0.16402E-03 2106 0.144E-02 0.127E-02
RMM: 8 -0.107507089917E+04 -0.12857E-03 -0.13945E-03 1894 0.113E-02 0.553E-03
RMM: 9 -0.107507103115E+04 -0.13199E-03 -0.13676E-03 1856 0.121E-02 0.364E-03
RMM: 10 -0.107507115736E+04 -0.12620E-03 -0.13589E-03 2146 0.168E-02 0.199E-03
RMM: 11 -0.107507127888E+04 -0.12153E-03 -0.12695E-03 1855 0.125E-02 0.167E-03
RMM: 12 -0.107507139036E+04 -0.11148E-03 -0.11866E-03 1960 0.138E-02 0.177E-03
RMM: 13 -0.107507150008E+04 -0.10972E-03 -0.11557E-03 1600 0.128E-02 0.238E-03
RMM: 14 -0.107507160138E+04 -0.10129E-03 -0.10858E-03 1574 0.153E-02 0.296E-03
RMM: 15 -0.107507170347E+04 -0.10209E-03 -0.11023E-03 1564 0.161E-02 0.355E-03
RMM: 16 -0.107507180052E+04 -0.97050E-04 -0.10522E-03 1592 0.162E-02 0.416E-03
RMM: 17 -0.107507189372E+04 -0.93200E-04 -0.99334E-04 1430 0.138E-02
388 T= 676. E= -.10762998E+04 F= -.10750719E+04 E0= -.10750279E+04 EK= 0.13544E+02 SP= -.15E+02 SK= 0.84E-02
Information: wavefunction orthogonal band 657 0.8980
Information: wavefunction orthogonal band 658 0.8912
Information: wavefunction orthogonal band 659 0.8446
Information: wavefunction orthogonal band 660 0.8842
Information: wavefunction orthogonal band 662 0.8967
Information: wavefunction orthogonal band 663 0.8736
Information: wavefunction orthogonal band 665 0.8837
Information: wavefunction orthogonal band 666 0.8962
Information: wavefunction orthogonal band 667 0.8934
Information: wavefunction orthogonal band 668 0.8847
Information: wavefunction orthogonal band 669 0.8893
Information: wavefunction orthogonal band 670 0.8982
Information: wavefunction orthogonal band 673 0.8994
Information: wavefunction orthogonal band 675 0.8924
Information: wavefunction orthogonal band 676 0.8937
Information: wavefunction orthogonal band 680 0.8903
Information: wavefunction orthogonal band 683 0.8934
Information: wavefunction orthogonal band 684 0.8984
Information: wavefunction orthogonal band 685 0.8889
Information: wavefunction orthogonal band 690 0.8897
Information: wavefunction orthogonal band 692 0.8963
Information: wavefunction orthogonal band 709 0.8904
Information: wavefunction orthogonal band 656 0.7976
Information: wavefunction orthogonal band 657 0.8686
Information: wavefunction orthogonal band 658 0.8374
Information: wavefunction orthogonal band 659 0.8541
Information: wavefunction orthogonal band 660 0.8480
Information: wavefunction orthogonal band 661 0.8619
Information: wavefunction orthogonal band 662 0.8767
Information: wavefunction orthogonal band 663 0.8622
Information: wavefunction orthogonal band 664 0.8829
Information: wavefunction orthogonal band 665 0.8866
Information: wavefunction orthogonal band 666 0.8873
Information: wavefunction orthogonal band 667 0.8720
Information: wavefunction orthogonal band 668 0.8907
Information: wavefunction orthogonal band 669 0.8869
Information: wavefunction orthogonal band 670 0.8884
Information: wavefunction orthogonal band 671 0.8744
Information: wavefunction orthogonal band 672 0.8993
Information: wavefunction orthogonal band 673 0.8965
Information: wavefunction orthogonal band 674 0.8963
Information: wavefunction orthogonal band 675 0.8777
Information: wavefunction orthogonal band 676 0.8973
Information: wavefunction orthogonal band 678 0.8996
Information: wavefunction orthogonal band 679 0.8828
Information: wavefunction orthogonal band 680 0.8919
Information: wavefunction orthogonal band 681 0.8953
Information: wavefunction orthogonal band 686 0.8947
Information: wavefunction orthogonal band 688 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107516784512E+04 -0.96045E-01 -0.10457E+00 3415 0.103E+00 0.318E-01
RMM: 2 -0.107517330403E+04 -0.54589E-02 -0.72682E-02 4093 0.285E-01 0.244E-01
RMM: 3 -0.107517444587E+04 -0.11418E-02 -0.16584E-02 4115 0.105E-01 0.187E-01
RMM: 4 -0.107517445685E+04 -0.10981E-04 -0.50772E-03 3521 0.472E-02 0.107E-01
RMM: 5 -0.107517447896E+04 -0.22104E-04 -0.26596E-03 3054 0.284E-02 0.396E-02
RMM: 6 -0.107517461695E+04 -0.13799E-03 -0.17441E-03 2317 0.160E-02 0.272E-02
RMM: 7 -0.107517473274E+04 -0.11579E-03 -0.14636E-03 1988 0.116E-02 0.133E-02
RMM: 8 -0.107517486913E+04 -0.13639E-03 -0.14382E-03 1980 0.118E-02 0.522E-03
RMM: 9 -0.107517499870E+04 -0.12958E-03 -0.13440E-03 1794 0.107E-02 0.379E-03
RMM: 10 -0.107517512578E+04 -0.12708E-03 -0.13176E-03 1874 0.118E-02 0.219E-03
RMM: 11 -0.107517524723E+04 -0.12145E-03 -0.12731E-03 1962 0.131E-02 0.148E-03
RMM: 12 -0.107517536640E+04 -0.11917E-03 -0.12529E-03 1827 0.133E-02 0.142E-03
RMM: 13 -0.107517548103E+04 -0.11463E-03 -0.12122E-03 1585 0.138E-02 0.211E-03
RMM: 14 -0.107517559290E+04 -0.11187E-03 -0.11883E-03 1514 0.150E-02 0.271E-03
RMM: 15 -0.107517570357E+04 -0.11066E-03 -0.11868E-03 1532 0.163E-02 0.341E-03
RMM: 16 -0.107517581101E+04 -0.10744E-03 -0.11413E-03 1504 0.153E-02 0.393E-03
RMM: 17 -0.107517591583E+04 -0.10482E-03 -0.11213E-03 1537 0.162E-02 0.455E-03
RMM: 18 -0.107517601871E+04 -0.10289E-03 -0.10997E-03 1484 0.160E-02 0.514E-03
RMM: 19 -0.107517611945E+04 -0.10074E-03 -0.10772E-03 1466 0.158E-02 0.573E-03
RMM: 20 -0.107517621692E+04 -0.97471E-04 -0.10482E-03 1433 0.157E-02 0.630E-03
RMM: 21 -0.107517631377E+04 -0.96844E-04 -0.10466E-03 1535 0.164E-02 0.683E-03
RMM: 22 -0.107517640827E+04 -0.94505E-04 -0.10165E-03 1466 0.153E-02 0.737E-03
RMM: 23 -0.107517650013E+04 -0.91859E-04 -0.99228E-04 1436 0.156E-02
389 T= 677. E= -.10763088E+04 F= -.10751765E+04 E0= -.10751326E+04 EK= 0.13573E+02 SP= -.15E+02 SK= 0.58E-02
Information: wavefunction orthogonal band 681 0.8926
Information: wavefunction orthogonal band 682 0.8598
Information: wavefunction orthogonal band 683 0.8758
Information: wavefunction orthogonal band 686 0.8958
Information: wavefunction orthogonal band 687 0.8903
Information: wavefunction orthogonal band 690 0.8964
Information: wavefunction orthogonal band 691 0.8704
Information: wavefunction orthogonal band 692 0.8943
Information: wavefunction orthogonal band 693 0.8740
Information: wavefunction orthogonal band 694 0.8960
Information: wavefunction orthogonal band 695 0.8755
Information: wavefunction orthogonal band 696 0.8853
Information: wavefunction orthogonal band 697 0.8649
Information: wavefunction orthogonal band 698 0.8802
Information: wavefunction orthogonal band 699 0.8976
Information: wavefunction orthogonal band 701 0.8886
Information: wavefunction orthogonal band 702 0.8861
Information: wavefunction orthogonal band 703 0.8981
Information: wavefunction orthogonal band 708 0.8856
Information: wavefunction orthogonal band 712 0.8932
Information: wavefunction orthogonal band 713 0.8948
Information: wavefunction orthogonal band 654 0.8566
Information: wavefunction orthogonal band 689 0.8898
Information: wavefunction orthogonal band 690 0.8895
Information: wavefunction orthogonal band 691 0.8793
Information: wavefunction orthogonal band 692 0.8938
Information: wavefunction orthogonal band 694 0.8840
Information: wavefunction orthogonal band 695 0.8944
Information: wavefunction orthogonal band 697 0.8904
Information: wavefunction orthogonal band 698 0.8977
Information: wavefunction orthogonal band 699 0.8941
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107550023938E+04 -0.32383E+00 -0.81430E-01 3449 0.909E-01 0.239E-01
RMM: 2 -0.107550477633E+04 -0.45369E-02 -0.56262E-02 4045 0.243E-01 0.185E-01
RMM: 3 -0.107550564490E+04 -0.86857E-03 -0.12506E-02 3823 0.882E-02 0.140E-01
RMM: 4 -0.107550592388E+04 -0.27899E-03 -0.46134E-03 3348 0.411E-02 0.792E-02
RMM: 5 -0.107550601256E+04 -0.88679E-04 -0.28151E-03 2901 0.258E-02 0.330E-02
RMM: 6 -0.107550617352E+04 -0.16096E-03 -0.19317E-03 2113 0.147E-02 0.217E-02
RMM: 7 -0.107550634963E+04 -0.17611E-03 -0.18677E-03 2195 0.138E-02 0.104E-02
RMM: 8 -0.107550651338E+04 -0.16376E-03 -0.17023E-03 1891 0.997E-03 0.659E-03
RMM: 9 -0.107550666941E+04 -0.15603E-03 -0.16088E-03 1749 0.980E-03 0.406E-03
RMM: 10 -0.107550682591E+04 -0.15650E-03 -0.16218E-03 1972 0.132E-02 0.305E-03
RMM: 11 -0.107550697735E+04 -0.15144E-03 -0.15681E-03 1973 0.127E-02 0.192E-03
RMM: 12 -0.107550712252E+04 -0.14517E-03 -0.15009E-03 1792 0.120E-02 0.161E-03
RMM: 13 -0.107550726266E+04 -0.14014E-03 -0.14668E-03 1573 0.138E-02 0.225E-03
RMM: 14 -0.107550740043E+04 -0.13776E-03 -0.14434E-03 1502 0.147E-02 0.322E-03
RMM: 15 -0.107550753406E+04 -0.13363E-03 -0.14086E-03 1496 0.152E-02 0.396E-03
RMM: 16 -0.107550766624E+04 -0.13218E-03 -0.13909E-03 1517 0.152E-02 0.472E-03
RMM: 17 -0.107550779344E+04 -0.12720E-03 -0.13357E-03 1456 0.147E-02 0.560E-03
RMM: 18 -0.107550791784E+04 -0.12441E-03 -0.13158E-03 1481 0.156E-02 0.621E-03
RMM: 19 -0.107550803940E+04 -0.12155E-03 -0.12821E-03 1451 0.152E-02 0.704E-03
RMM: 20 -0.107550815813E+04 -0.11873E-03 -0.12522E-03 1442 0.148E-02 0.769E-03
RMM: 21 -0.107550827306E+04 -0.11493E-03 -0.12176E-03 1439 0.153E-02 0.843E-03
RMM: 22 -0.107550838615E+04 -0.11309E-03 -0.12041E-03 1433 0.154E-02 0.908E-03
RMM: 23 -0.107550849691E+04 -0.11076E-03 -0.11801E-03 1469 0.156E-02 0.979E-03
RMM: 24 -0.107550860481E+04 -0.10790E-03 -0.11460E-03 1423 0.147E-02 0.104E-02
RMM: 25 -0.107550870947E+04 -0.10466E-03 -0.11139E-03 1423 0.148E-02 0.110E-02
RMM: 26 -0.107550881231E+04 -0.10284E-03 -0.10979E-03 1458 0.152E-02 0.117E-02
RMM: 27 -0.107550891267E+04 -0.10036E-03 -0.10688E-03 1423 0.149E-02 0.123E-02
RMM: 28 -0.107550901144E+04 -0.98766E-04 -0.10595E-03 1456 0.154E-02 0.129E-02
RMM: 29 -0.107550910647E+04 -0.95028E-04 -0.10163E-03 1388 0.149E-02 0.134E-02
RMM: 30 -0.107550920124E+04 -0.94770E-04 -0.10201E-03 1421 0.157E-02 0.140E-02
RMM: 31 -0.107550929194E+04 -0.90706E-04 -0.97819E-04 1415 0.153E-02
390 T= 690. E= -.10763387E+04 F= -.10755093E+04 E0= -.10754659E+04 EK= 0.13820E+02 SP= -.15E+02 SK= 0.41E-02
Information: wavefunction orthogonal band 705 0.8961
Information: wavefunction orthogonal band 715 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107564867436E+04 -0.13947E+00 -0.10803E+00 3406 0.101E+00 0.311E-01
RMM: 2 -0.107565392620E+04 -0.52518E-02 -0.70950E-02 4083 0.272E-01 0.242E-01
RMM: 3 -0.107565474229E+04 -0.81609E-03 -0.15633E-02 3963 0.983E-02 0.186E-01
RMM: 4 -0.107565465063E+04 0.91664E-04 -0.51289E-03 3427 0.465E-02 0.104E-01
RMM: 5 -0.107565467968E+04 -0.29052E-04 -0.24768E-03 2971 0.268E-02 0.462E-02
RMM: 6 -0.107565480882E+04 -0.12915E-03 -0.15672E-03 2295 0.157E-02 0.323E-02
RMM: 7 -0.107565490618E+04 -0.97359E-04 -0.13398E-03 2042 0.125E-02 0.122E-02
RMM: 8 -0.107565503013E+04 -0.12395E-03 -0.13031E-03 2071 0.133E-02 0.463E-03
RMM: 9 -0.107565515047E+04 -0.12034E-03 -0.12532E-03 1878 0.117E-02 0.301E-03
RMM: 10 -0.107565526718E+04 -0.11671E-03 -0.12271E-03 1969 0.128E-02 0.182E-03
RMM: 11 -0.107565537946E+04 -0.11227E-03 -0.11779E-03 1932 0.125E-02 0.124E-03
RMM: 12 -0.107565548756E+04 -0.10811E-03 -0.11410E-03 1782 0.135E-02 0.135E-03
RMM: 13 -0.107565559446E+04 -0.10689E-03 -0.11514E-03 1632 0.155E-02 0.199E-03
RMM: 14 -0.107565569959E+04 -0.10513E-03 -0.11262E-03 1578 0.158E-02 0.262E-03
RMM: 15 -0.107565580257E+04 -0.10298E-03 -0.11036E-03 1525 0.155E-02 0.320E-03
RMM: 16 -0.107565590276E+04 -0.10020E-03 -0.10725E-03 1500 0.155E-02 0.383E-03
RMM: 17 -0.107565600186E+04 -0.99091E-04 -0.10623E-03 1540 0.159E-02 0.442E-03
RMM: 18 -0.107565609868E+04 -0.96825E-04 -0.10388E-03 1494 0.156E-02 0.502E-03
RMM: 19 -0.107565619405E+04 -0.95368E-04 -0.10245E-03 1479 0.156E-02 0.562E-03
RMM: 20 -0.107565628759E+04 -0.93546E-04 -0.10036E-03 1468 0.153E-02 0.623E-03
RMM: 21 -0.107565637858E+04 -0.90984E-04 -0.97850E-04 1466 0.148E-02
391 T= 695. E= -.10763387E+04 F= -.10756564E+04 E0= -.10756132E+04 EK= 0.13918E+02 SP= -.15E+02 SK= 0.34E-02
Information: wavefunction orthogonal band 657 0.8704
Information: wavefunction orthogonal band 658 0.8565
Information: wavefunction orthogonal band 659 0.8760
Information: wavefunction orthogonal band 660 0.8985
Information: wavefunction orthogonal band 661 0.8801
Information: wavefunction orthogonal band 662 0.8973
Information: wavefunction orthogonal band 665 0.8884
Information: wavefunction orthogonal band 655 0.8400
Information: wavefunction orthogonal band 656 0.8843
Information: wavefunction orthogonal band 657 0.8928
Information: wavefunction orthogonal band 658 0.8659
Information: wavefunction orthogonal band 659 0.8857
Information: wavefunction orthogonal band 660 0.8907
Information: wavefunction orthogonal band 661 0.8848
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107558423377E+04 0.72054E-01 -0.13259E+00 3425 0.114E+00 0.349E-01
RMM: 2 -0.107559023212E+04 -0.59984E-02 -0.86190E-02 4070 0.310E-01 0.271E-01
RMM: 3 -0.107559086002E+04 -0.62790E-03 -0.17896E-02 4015 0.112E-01 0.169E-01
RMM: 4 -0.107559139854E+04 -0.53851E-03 -0.69297E-03 3479 0.545E-02 0.106E-01
RMM: 5 -0.107559114093E+04 0.25761E-03 -0.28600E-03 3105 0.290E-02 0.561E-02
RMM: 6 -0.107559127682E+04 -0.13589E-03 -0.19412E-03 2494 0.169E-02 0.253E-02
RMM: 7 -0.107559144029E+04 -0.16347E-03 -0.17094E-03 2040 0.127E-02 0.838E-03
RMM: 8 -0.107559159469E+04 -0.15440E-03 -0.15812E-03 1877 0.991E-03 0.629E-03
RMM: 9 -0.107559174319E+04 -0.14849E-03 -0.15066E-03 1792 0.100E-02 0.296E-03
RMM: 10 -0.107559189360E+04 -0.15041E-03 -0.15842E-03 2130 0.151E-02 0.197E-03
RMM: 11 -0.107559203563E+04 -0.14203E-03 -0.14668E-03 1792 0.113E-02 0.209E-03
RMM: 12 -0.107559217744E+04 -0.14181E-03 -0.14810E-03 1891 0.142E-02 0.305E-03
RMM: 13 -0.107559231423E+04 -0.13679E-03 -0.14401E-03 1634 0.150E-02 0.319E-03
RMM: 14 -0.107559245158E+04 -0.13736E-03 -0.14509E-03 1617 0.159E-02 0.354E-03
RMM: 15 -0.107559258325E+04 -0.13166E-03 -0.13833E-03 1527 0.152E-02 0.374E-03
RMM: 16 -0.107559271444E+04 -0.13119E-03 -0.13867E-03 1581 0.158E-02 0.395E-03
RMM: 17 -0.107559284276E+04 -0.12832E-03 -0.13575E-03 1560 0.154E-02 0.430E-03
RMM: 18 -0.107559296675E+04 -0.12399E-03 -0.12997E-03 1412 0.138E-02 0.496E-03
RMM: 19 -0.107559308890E+04 -0.12215E-03 -0.12984E-03 1547 0.158E-02 0.567E-03
RMM: 20 -0.107559320888E+04 -0.11998E-03 -0.12712E-03 1511 0.152E-02 0.621E-03
RMM: 21 -0.107559332609E+04 -0.11721E-03 -0.12446E-03 1481 0.153E-02 0.697E-03
RMM: 22 -0.107559344124E+04 -0.11515E-03 -0.12225E-03 1460 0.151E-02 0.771E-03
RMM: 23 -0.107559355453E+04 -0.11329E-03 -0.12056E-03 1490 0.159E-02 0.841E-03
RMM: 24 -0.107559366626E+04 -0.11173E-03 -0.11925E-03 1497 0.157E-02 0.912E-03
RMM: 25 -0.107559377531E+04 -0.10905E-03 -0.11625E-03 1474 0.151E-02 0.981E-03
RMM: 26 -0.107559388279E+04 -0.10747E-03 -0.11409E-03 1443 0.149E-02 0.105E-02
RMM: 27 -0.107559398737E+04 -0.10458E-03 -0.11185E-03 1489 0.155E-02 0.112E-02
RMM: 28 -0.107559409185E+04 -0.10448E-03 -0.11150E-03 1450 0.155E-02 0.119E-02
RMM: 29 -0.107559419225E+04 -0.10039E-03 -0.10704E-03 1417 0.150E-02 0.125E-02
RMM: 30 -0.107559429290E+04 -0.10066E-03 -0.10854E-03 1489 0.165E-02 0.132E-02
RMM: 31 -0.107559439065E+04 -0.97745E-04 -0.10466E-03 1436 0.155E-02 0.139E-02
RMM: 32 -0.107559448812E+04 -0.97471E-04 -0.10476E-03 1444 0.155E-02 0.145E-02
RMM: 33 -0.107559458227E+04 -0.94148E-04 -0.10090E-03 1398 0.151E-02 0.151E-02
RMM: 34 -0.107559467526E+04 -0.92995E-04 -0.10042E-03 1440 0.159E-02 0.158E-02
RMM: 35 -0.107559476736E+04 -0.92098E-04 -0.99454E-04 1438 0.160E-02
392 T= 690. E= -.10763268E+04 F= -.10755948E+04 E0= -.10755509E+04 EK= 0.13822E+02 SP= -.15E+02 SK= 0.27E-02
Information: wavefunction orthogonal band 661 0.8936
Information: wavefunction orthogonal band 666 0.8854
Information: wavefunction orthogonal band 667 0.8968
Information: wavefunction orthogonal band 672 0.8860
Information: wavefunction orthogonal band 668 0.8962
Information: wavefunction orthogonal band 669 0.8987
Information: wavefunction orthogonal band 670 0.8739
Information: wavefunction orthogonal band 674 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107547601134E+04 0.11866E+00 -0.12651E+00 3397 0.114E+00 0.332E-01
RMM: 2 -0.107548243483E+04 -0.64235E-02 -0.85510E-02 4075 0.315E-01 0.248E-01
RMM: 3 -0.107548322118E+04 -0.78635E-03 -0.16657E-02 3933 0.113E-01 0.153E-01
RMM: 4 -0.107548357654E+04 -0.35536E-03 -0.54745E-03 3478 0.533E-02 0.750E-02
RMM: 5 -0.107548364532E+04 -0.68783E-04 -0.26265E-03 3105 0.276E-02 0.511E-02
RMM: 6 -0.107548372405E+04 -0.78724E-04 -0.14547E-03 2160 0.159E-02 0.262E-02
RMM: 7 -0.107548386613E+04 -0.14208E-03 -0.15388E-03 2144 0.150E-02 0.814E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 8 -0.107548398985E+04 -0.12372E-03 -0.12739E-03 1907 0.103E-02 0.598E-03
RMM: 9 -0.107548411567E+04 -0.12582E-03 -0.12977E-03 1845 0.117E-02 0.448E-03
RMM: 10 -0.107548423708E+04 -0.12141E-03 -0.13167E-03 2278 0.182E-02 0.236E-03
RMM: 11 -0.107548435722E+04 -0.12014E-03 -0.12547E-03 1861 0.122E-02 0.175E-03
RMM: 12 -0.107548446819E+04 -0.11097E-03 -0.11658E-03 1940 0.140E-02 0.196E-03
RMM: 13 -0.107548458269E+04 -0.11451E-03 -0.12273E-03 1679 0.158E-02 0.259E-03
RMM: 14 -0.107548469127E+04 -0.10858E-03 -0.11644E-03 1593 0.161E-02 0.307E-03
RMM: 15 -0.107548480013E+04 -0.10886E-03 -0.11773E-03 1579 0.162E-02 0.364E-03
RMM: 16 -0.107548490470E+04 -0.10456E-03 -0.11132E-03 1582 0.153E-02 0.420E-03
RMM: 17 -0.107548501001E+04 -0.10531E-03 -0.11210E-03 1546 0.149E-02 0.483E-03
RMM: 18 -0.107548511073E+04 -0.10073E-03 -0.10794E-03 1511 0.155E-02 0.533E-03
RMM: 19 -0.107548521288E+04 -0.10214E-03 -0.11022E-03 1559 0.163E-02 0.593E-03
RMM: 20 -0.107548531012E+04 -0.97240E-04 -0.10469E-03 1465 0.154E-02 0.647E-03
RMM: 21 -0.107548540758E+04 -0.97463E-04 -0.10471E-03 1499 0.154E-02 0.697E-03
RMM: 22 -0.107548550301E+04 -0.95428E-04 -0.10235E-03 1477 0.154E-02 0.759E-03
RMM: 23 -0.107548559891E+04 -0.95905E-04 -0.10394E-03 1489 0.159E-02 0.812E-03
RMM: 24 -0.107548569010E+04 -0.91188E-04 -0.98617E-04 1455 0.151E-02
393 T= 682. E= -.10763331E+04 F= -.10754857E+04 E0= -.10754412E+04 EK= 0.13668E+02 SP= -.15E+02 SK= 0.17E-02
Information: wavefunction orthogonal band 674 0.8993
Information: wavefunction orthogonal band 676 0.8921
Information: wavefunction orthogonal band 654 0.8968
Information: wavefunction orthogonal band 679 0.8973
Information: wavefunction orthogonal band 684 0.8935
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107530157289E+04 0.18403E+00 -0.13416E+00 3399 0.117E+00 0.367E-01
RMM: 2 -0.107530802214E+04 -0.64493E-02 -0.92928E-02 4132 0.327E-01 0.268E-01
RMM: 3 -0.107530898405E+04 -0.96190E-03 -0.19744E-02 4119 0.118E-01 0.170E-01
RMM: 4 -0.107530947360E+04 -0.48955E-03 -0.72800E-03 3581 0.559E-02 0.906E-02
RMM: 5 -0.107530947570E+04 -0.20993E-05 -0.34724E-03 3100 0.282E-02 0.505E-02
RMM: 6 -0.107530964949E+04 -0.17379E-03 -0.23958E-03 2447 0.170E-02 0.275E-02
RMM: 7 -0.107530986345E+04 -0.21396E-03 -0.22728E-03 2104 0.131E-02 0.129E-02
RMM: 8 -0.107531004915E+04 -0.18570E-03 -0.19530E-03 1984 0.105E-02 0.714E-03
RMM: 9 -0.107531024115E+04 -0.19200E-03 -0.19762E-03 1929 0.128E-02 0.459E-03
RMM: 10 -0.107531042299E+04 -0.18184E-03 -0.19110E-03 2189 0.169E-02 0.241E-03
RMM: 11 -0.107531060248E+04 -0.17949E-03 -0.18386E-03 1850 0.112E-02 0.200E-03
RMM: 12 -0.107531076507E+04 -0.16259E-03 -0.16845E-03 1832 0.127E-02 0.190E-03
RMM: 13 -0.107531092917E+04 -0.16410E-03 -0.17070E-03 1651 0.141E-02 0.214E-03
RMM: 14 -0.107531108340E+04 -0.15423E-03 -0.16215E-03 1620 0.156E-02 0.295E-03
RMM: 15 -0.107531123755E+04 -0.15415E-03 -0.16097E-03 1477 0.143E-02 0.340E-03
RMM: 16 -0.107531138088E+04 -0.14333E-03 -0.15295E-03 1624 0.164E-02 0.401E-03
RMM: 17 -0.107531152396E+04 -0.14308E-03 -0.15000E-03 1507 0.151E-02 0.453E-03
RMM: 18 -0.107531165893E+04 -0.13497E-03 -0.14223E-03 1487 0.158E-02 0.496E-03
RMM: 19 -0.107531179431E+04 -0.13538E-03 -0.14370E-03 1610 0.170E-02 0.514E-03
RMM: 20 -0.107531192197E+04 -0.12766E-03 -0.13410E-03 1499 0.142E-02 0.523E-03
RMM: 21 -0.107531204816E+04 -0.12619E-03 -0.13377E-03 1522 0.152E-02 0.505E-03
RMM: 22 -0.107531216804E+04 -0.11988E-03 -0.12766E-03 1522 0.156E-02 0.506E-03
RMM: 23 -0.107531228975E+04 -0.12171E-03 -0.13015E-03 1534 0.160E-02 0.549E-03
RMM: 24 -0.107531240357E+04 -0.11382E-03 -0.12107E-03 1461 0.145E-02 0.609E-03
RMM: 25 -0.107531251695E+04 -0.11338E-03 -0.12094E-03 1484 0.152E-02 0.641E-03
RMM: 26 -0.107531262567E+04 -0.10872E-03 -0.11603E-03 1520 0.159E-02 0.693E-03
RMM: 27 -0.107531273433E+04 -0.10866E-03 -0.11643E-03 1469 0.152E-02 0.743E-03
RMM: 28 -0.107531283731E+04 -0.10298E-03 -0.11054E-03 1445 0.154E-02 0.790E-03
RMM: 29 -0.107531294137E+04 -0.10406E-03 -0.11214E-03 1478 0.163E-02 0.840E-03
RMM: 30 -0.107531303957E+04 -0.98200E-04 -0.10548E-03 1432 0.153E-02 0.888E-03
RMM: 31 -0.107531313886E+04 -0.99292E-04 -0.10722E-03 1509 0.164E-02 0.935E-03
RMM: 32 -0.107531323426E+04 -0.95399E-04 -0.10281E-03 1449 0.156E-02 0.983E-03
RMM: 33 -0.107531332664E+04 -0.92380E-04 -0.99214E-04 1453 0.155E-02
394 T= 672. E= -.10763269E+04 F= -.10753133E+04 E0= -.10752698E+04 EK= 0.13473E+02 SP= -.14E+02 SK= 0.70E-03
Information: wavefunction orthogonal band 655 0.8881
Information: wavefunction orthogonal band 656 0.8826
Information: wavefunction orthogonal band 657 0.8802
Information: wavefunction orthogonal band 658 0.8951
Information: wavefunction orthogonal band 659 0.8889
Information: wavefunction orthogonal band 662 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107517097404E+04 0.14226E+00 -0.16431E+00 3401 0.128E+00 0.440E-01
RMM: 2 -0.107517790793E+04 -0.69339E-02 -0.10947E-01 4133 0.358E-01 0.327E-01
RMM: 3 -0.107517848265E+04 -0.57472E-03 -0.22191E-02 4138 0.129E-01 0.188E-01
RMM: 4 -0.107517897777E+04 -0.49512E-03 -0.82230E-03 3684 0.631E-02 0.115E-01
RMM: 5 -0.107517863491E+04 0.34286E-03 -0.23125E-03 3117 0.296E-02 0.643E-02
RMM: 6 -0.107517878546E+04 -0.15055E-03 -0.18741E-03 2837 0.205E-02 0.267E-02
RMM: 7 -0.107517887548E+04 -0.90017E-04 -0.13365E-03 2159 0.132E-02 0.162E-02
RMM: 8 -0.107517897958E+04 -0.10410E-03 -0.12076E-03 1946 0.107E-02 0.101E-02
RMM: 9 -0.107517909455E+04 -0.11497E-03 -0.11864E-03 1989 0.104E-02 0.675E-03
RMM: 10 -0.107517920347E+04 -0.10892E-03 -0.11317E-03 1837 0.991E-03 0.235E-03
RMM: 11 -0.107517931101E+04 -0.10755E-03 -0.11189E-03 1811 0.101E-02 0.211E-03
RMM: 12 -0.107517941378E+04 -0.10277E-03 -0.10688E-03 1762 0.103E-02 0.206E-03
RMM: 13 -0.107517951482E+04 -0.10104E-03 -0.10662E-03 1616 0.126E-02 0.214E-03
RMM: 14 -0.107517961363E+04 -0.98805E-04 -0.10471E-03 1482 0.136E-02 0.292E-03
RMM: 15 -0.107517971315E+04 -0.99518E-04 -0.10667E-03 1597 0.156E-02 0.280E-03
RMM: 16 -0.107517980869E+04 -0.95539E-04 -0.10175E-03 1499 0.141E-02 0.275E-03
RMM: 17 -0.107517990249E+04 -0.93810E-04 -0.10107E-03 1620 0.155E-02 0.222E-03
RMM: 18 -0.107517999543E+04 -0.92931E-04 -0.99447E-04 1492 0.151E-02
395 T= 666. E= -.10763122E+04 F= -.10751800E+04 E0= -.10751378E+04 EK= 0.13341E+02 SP= -.14E+02 SK= 0.40E-04
Information: wavefunction orthogonal band 657 0.8670
Information: wavefunction orthogonal band 658 0.8656
Information: wavefunction orthogonal band 659 0.8645
Information: wavefunction orthogonal band 660 0.8681
Information: wavefunction orthogonal band 661 0.8743
Information: wavefunction orthogonal band 662 0.8829
Information: wavefunction orthogonal band 663 0.8814
Information: wavefunction orthogonal band 664 0.8724
Information: wavefunction orthogonal band 665 0.8887
Information: wavefunction orthogonal band 666 0.8762
Information: wavefunction orthogonal band 668 0.8886
Information: wavefunction orthogonal band 669 0.8958
Information: wavefunction orthogonal band 670 0.8837
Information: wavefunction orthogonal band 671 0.8944
Information: wavefunction orthogonal band 672 0.8754
Information: wavefunction orthogonal band 673 0.8945
Information: wavefunction orthogonal band 674 0.8610
Information: wavefunction orthogonal band 682 0.8813
Information: wavefunction orthogonal band 684 0.8992
Information: wavefunction orthogonal band 677 0.8957
Information: wavefunction orthogonal band 682 0.8998
Information: wavefunction orthogonal band 683 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107525772839E+04 -0.77826E-01 -0.15142E+00 3401 0.122E+00 0.400E-01
RMM: 2 -0.107526405137E+04 -0.63230E-02 -0.98691E-02 4118 0.339E-01 0.301E-01
RMM: 3 -0.107526459163E+04 -0.54026E-03 -0.20601E-02 4007 0.122E-01 0.168E-01
RMM: 4 -0.107526526291E+04 -0.67128E-03 -0.74183E-03 3674 0.588E-02 0.117E-01
RMM: 5 -0.107526490341E+04 0.35950E-03 -0.25539E-03 3092 0.286E-02 0.654E-02
RMM: 6 -0.107526505689E+04 -0.15349E-03 -0.19612E-03 2818 0.192E-02 0.179E-02
RMM: 7 -0.107526518610E+04 -0.12921E-03 -0.14705E-03 1967 0.123E-02 0.109E-02
RMM: 8 -0.107526532128E+04 -0.13518E-03 -0.13947E-03 1977 0.112E-02 0.954E-03
RMM: 9 -0.107526545007E+04 -0.12879E-03 -0.13177E-03 1825 0.952E-03 0.345E-03
RMM: 10 -0.107526557402E+04 -0.12395E-03 -0.12709E-03 1839 0.100E-02 0.273E-03
RMM: 11 -0.107526569207E+04 -0.11805E-03 -0.12211E-03 1851 0.106E-02 0.198E-03
RMM: 12 -0.107526580789E+04 -0.11582E-03 -0.12138E-03 1788 0.120E-02 0.163E-03
RMM: 13 -0.107526591748E+04 -0.10959E-03 -0.11495E-03 1532 0.117E-02 0.186E-03
RMM: 14 -0.107526602635E+04 -0.10887E-03 -0.11601E-03 1523 0.143E-02 0.296E-03
RMM: 15 -0.107526612901E+04 -0.10267E-03 -0.10898E-03 1431 0.139E-02 0.292E-03
RMM: 16 -0.107526623238E+04 -0.10337E-03 -0.11119E-03 1573 0.164E-02 0.319E-03
RMM: 17 -0.107526633205E+04 -0.99668E-04 -0.10620E-03 1457 0.148E-02 0.359E-03
RMM: 18 -0.107526643073E+04 -0.98681E-04 -0.10546E-03 1529 0.154E-02 0.434E-03
RMM: 19 -0.107526652490E+04 -0.94167E-04 -0.10085E-03 1396 0.145E-02 0.485E-03
RMM: 20 -0.107526661841E+04 -0.93516E-04 -0.10103E-03 1488 0.158E-02 0.536E-03
RMM: 21 -0.107526670891E+04 -0.90491E-04 -0.97984E-04 1455 0.153E-02
396 T= 670. E= -.10763195E+04 F= -.10752667E+04 E0= -.10752255E+04 EK= 0.13424E+02 SP= -.14E+02 SK= 0.21E-03
Information: wavefunction orthogonal band 657 0.8967
Information: wavefunction orthogonal band 662 0.8881
Information: wavefunction orthogonal band 654 0.8916
Information: wavefunction orthogonal band 655 0.8992
Information: wavefunction orthogonal band 656 0.8924
Information: wavefunction orthogonal band 657 0.8981
Information: wavefunction orthogonal band 658 0.8876
Information: wavefunction orthogonal band 659 0.8969
Information: wavefunction orthogonal band 660 0.8853
Information: wavefunction orthogonal band 661 0.8925
Information: wavefunction orthogonal band 662 0.8921
Information: wavefunction orthogonal band 665 0.8989
Information: wavefunction orthogonal band 667 0.8962
Information: wavefunction orthogonal band 669 0.8992
Information: wavefunction orthogonal band 670 0.8935
Information: wavefunction orthogonal band 671 0.8838
Information: wavefunction orthogonal band 690 0.8990
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107544619549E+04 -0.17958E+00 -0.13931E+00 3341 0.116E+00 0.409E-01
RMM: 2 -0.107545226180E+04 -0.60663E-02 -0.91491E-02 4099 0.312E-01 0.312E-01
RMM: 3 -0.107545271587E+04 -0.45408E-03 -0.19331E-02 3893 0.113E-01 0.158E-01
RMM: 4 -0.107545328007E+04 -0.56420E-03 -0.65848E-03 3580 0.543E-02 0.878E-02
RMM: 5 -0.107545320574E+04 0.74334E-04 -0.23909E-03 2936 0.259E-02 0.627E-02
RMM: 6 -0.107545332748E+04 -0.12174E-03 -0.18851E-03 2715 0.187E-02 0.185E-02
RMM: 7 -0.107545345341E+04 -0.12593E-03 -0.14420E-03 1959 0.123E-02 0.126E-02
RMM: 8 -0.107545357316E+04 -0.11975E-03 -0.13179E-03 2019 0.123E-02 0.848E-03
RMM: 9 -0.107545369794E+04 -0.12478E-03 -0.12921E-03 1891 0.108E-02 0.554E-03
RMM: 10 -0.107545381388E+04 -0.11594E-03 -0.12148E-03 1941 0.115E-02 0.180E-03
RMM: 11 -0.107545392585E+04 -0.11197E-03 -0.11614E-03 1844 0.104E-02 0.174E-03
RMM: 12 -0.107545403019E+04 -0.10435E-03 -0.10926E-03 1825 0.119E-02 0.197E-03
RMM: 13 -0.107545413154E+04 -0.10134E-03 -0.10784E-03 1584 0.135E-02 0.276E-03
RMM: 14 -0.107545423145E+04 -0.99913E-04 -0.10830E-03 1665 0.158E-02 0.280E-03
RMM: 15 -0.107545432430E+04 -0.92846E-04 -0.98940E-04 1472 0.137E-02
397 T= 679. E= -.10763404E+04 F= -.10754543E+04 E0= -.10754142E+04 EK= 0.13610E+02 SP= -.14E+02 SK= 0.98E-03
Information: wavefunction orthogonal band 775 0.8934
Information: wavefunction orthogonal band 654 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107540979316E+04 0.44438E-01 -0.11193E+00 3356 0.109E+00 0.322E-01
RMM: 2 -0.107541591020E+04 -0.61170E-02 -0.78415E-02 4093 0.299E-01 0.247E-01
RMM: 3 -0.107541699135E+04 -0.10812E-02 -0.17142E-02 3997 0.106E-01 0.171E-01
RMM: 4 -0.107541724068E+04 -0.24933E-03 -0.51671E-03 3439 0.504E-02 0.802E-02
RMM: 5 -0.107541716962E+04 0.71066E-04 -0.24021E-03 3174 0.282E-02 0.433E-02
RMM: 6 -0.107541722601E+04 -0.56393E-04 -0.12586E-03 2166 0.150E-02 0.266E-02
RMM: 7 -0.107541734262E+04 -0.11661E-03 -0.13896E-03 2355 0.147E-02 0.133E-02
RMM: 8 -0.107541743883E+04 -0.96207E-04 -0.10819E-03 1889 0.974E-03 0.875E-03
RMM: 9 -0.107541753732E+04 -0.98491E-04 -0.10505E-03 1719 0.934E-03 0.498E-03
RMM: 10 -0.107541764150E+04 -0.10417E-03 -0.11064E-03 2231 0.144E-02 0.790E-03
RMM: 11 -0.107541773554E+04 -0.94045E-04 -0.10056E-03 1735 0.950E-03 0.465E-03
RMM: 12 -0.107541782604E+04 -0.90495E-04 -0.96133E-04 1813 0.115E-02
398 T= 679. E= -.10763387E+04 F= -.10754178E+04 E0= -.10753791E+04 EK= 0.13606E+02 SP= -.15E+02 SK= 0.21E-02
Information: wavefunction orthogonal band 777 0.8959
Information: wavefunction orthogonal band 769 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107511891881E+04 0.29882E+00 -0.12273E+00 3352 0.115E+00 0.332E-01
RMM: 2 -0.107512546899E+04 -0.65502E-02 -0.84281E-02 4119 0.318E-01 0.246E-01
RMM: 3 -0.107512657658E+04 -0.11076E-02 -0.18277E-02 4042 0.110E-01 0.158E-01
RMM: 4 -0.107512662895E+04 -0.52371E-04 -0.43200E-03 3389 0.507E-02 0.516E-02
RMM: 5 -0.107512676174E+04 -0.13279E-03 -0.21644E-03 3172 0.270E-02 0.406E-02
RMM: 6 -0.107512679620E+04 -0.34466E-04 -0.11580E-03 2005 0.148E-02 0.238E-02
RMM: 7 -0.107512691003E+04 -0.11382E-03 -0.13915E-03 2424 0.166E-02 0.123E-02
RMM: 8 -0.107512700601E+04 -0.95985E-04 -0.10481E-03 1865 0.990E-03 0.888E-03
RMM: 9 -0.107512710585E+04 -0.99840E-04 -0.10645E-03 1764 0.100E-02 0.558E-03
RMM: 10 -0.107512721131E+04 -0.10546E-03 -0.11118E-03 2221 0.150E-02 0.863E-03
RMM: 11 -0.107512730635E+04 -0.95042E-04 -0.10147E-03 1730 0.879E-03 0.467E-03
RMM: 12 -0.107512740032E+04 -0.93967E-04 -0.10050E-03 1983 0.123E-02 0.215E-03
RMM: 13 -0.107512749752E+04 -0.97206E-04 -0.10194E-03 1624 0.115E-02 0.195E-03
RMM: 14 -0.107512758871E+04 -0.91185E-04 -0.95923E-04 1510 0.121E-02
399 T= 668. E= -.10763048E+04 F= -.10751276E+04 E0= -.10750896E+04 EK= 0.13392E+02 SP= -.15E+02 SK= 0.39E-02
Information: wavefunction orthogonal band 777 0.8954
Information: wavefunction orthogonal band 752 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107497323086E+04 0.15427E+00 -0.13559E+00 3343 0.119E+00 0.370E-01
RMM: 2 -0.107497976626E+04 -0.65354E-02 -0.89492E-02 4121 0.326E-01 0.269E-01
RMM: 3 -0.107498087583E+04 -0.11096E-02 -0.19884E-02 4014 0.118E-01 0.158E-01
RMM: 4 -0.107498099581E+04 -0.11998E-03 -0.45623E-03 3528 0.524E-02 0.496E-02
RMM: 5 -0.107498116183E+04 -0.16602E-03 -0.20555E-03 2889 0.250E-02 0.335E-02
RMM: 6 -0.107498126136E+04 -0.99530E-04 -0.13418E-03 2026 0.148E-02 0.222E-02
RMM: 7 -0.107498138632E+04 -0.12495E-03 -0.14141E-03 2277 0.159E-02 0.773E-03
RMM: 8 -0.107498150801E+04 -0.12170E-03 -0.12539E-03 1872 0.108E-02 0.656E-03
RMM: 9 -0.107498162848E+04 -0.12047E-03 -0.12429E-03 1844 0.113E-02 0.548E-03
RMM: 10 -0.107498174730E+04 -0.11882E-03 -0.12442E-03 2029 0.142E-02 0.299E-03
RMM: 11 -0.107498186725E+04 -0.11994E-03 -0.12778E-03 2024 0.148E-02 0.197E-03
RMM: 12 -0.107498198100E+04 -0.11376E-03 -0.11890E-03 1822 0.121E-02 0.194E-03
RMM: 13 -0.107498209501E+04 -0.11401E-03 -0.11977E-03 1686 0.136E-02 0.288E-03
RMM: 14 -0.107498220657E+04 -0.11156E-03 -0.11733E-03 1532 0.143E-02 0.273E-03
RMM: 15 -0.107498231908E+04 -0.11251E-03 -0.11968E-03 1636 0.160E-02 0.264E-03
RMM: 16 -0.107498242993E+04 -0.11085E-03 -0.11766E-03 1558 0.146E-02 0.270E-03
RMM: 17 -0.107498253671E+04 -0.10678E-03 -0.11237E-03 1408 0.135E-02 0.299E-03
RMM: 18 -0.107498264429E+04 -0.10758E-03 -0.11513E-03 1557 0.163E-02 0.349E-03
RMM: 19 -0.107498275040E+04 -0.10611E-03 -0.11271E-03 1469 0.154E-02 0.414E-03
RMM: 20 -0.107498285557E+04 -0.10517E-03 -0.11201E-03 1496 0.156E-02 0.462E-03
RMM: 21 -0.107498295993E+04 -0.10436E-03 -0.11089E-03 1474 0.151E-02 0.520E-03
RMM: 22 -0.107498306300E+04 -0.10306E-03 -0.11030E-03 1487 0.155E-02 0.581E-03
RMM: 23 -0.107498316436E+04 -0.10136E-03 -0.10797E-03 1439 0.150E-02 0.645E-03
RMM: 24 -0.107498326540E+04 -0.10104E-03 -0.10821E-03 1482 0.157E-02 0.703E-03
RMM: 25 -0.107498336675E+04 -0.10134E-03 -0.10831E-03 1489 0.159E-02 0.763E-03
RMM: 26 -0.107498346572E+04 -0.98975E-04 -0.10587E-03 1463 0.153E-02 0.824E-03
RMM: 27 -0.107498356563E+04 -0.99905E-04 -0.10689E-03 1472 0.157E-02 0.882E-03
RMM: 28 -0.107498366451E+04 -0.98886E-04 -0.10563E-03 1464 0.154E-02 0.941E-03
RMM: 29 -0.107498376380E+04 -0.99287E-04 -0.10647E-03 1463 0.157E-02 0.100E-02
RMM: 30 -0.107498386249E+04 -0.98687E-04 -0.10530E-03 1415 0.152E-02 0.106E-02
RMM: 31 -0.107498396163E+04 -0.99140E-04 -0.10601E-03 1450 0.158E-02 0.112E-02
RMM: 32 -0.107498406109E+04 -0.99466E-04 -0.10707E-03 1459 0.163E-02 0.118E-02
RMM: 33 -0.107498416284E+04 -0.10174E-03 -0.10908E-03 1477 0.163E-02 0.124E-02
RMM: 34 -0.107498426272E+04 -0.99879E-04 -0.10649E-03 1418 0.151E-02 0.130E-02
RMM: 35 -0.107498436283E+04 -0.10012E-03 -0.10692E-03 1422 0.157E-02 0.136E-02
RMM: 36 -0.107498446163E+04 -0.98797E-04 -0.10560E-03 1428 0.153E-02 0.142E-02
RMM: 37 -0.107498455745E+04 -0.95824E-04 -0.10234E-03 1391 0.148E-02 0.148E-02
RMM: 38 -0.107498465217E+04 -0.94716E-04 -0.10134E-03 1407 0.155E-02 0.154E-02
RMM: 39 -0.107498474711E+04 -0.94938E-04 -0.10209E-03 1445 0.159E-02 0.160E-02
RMM: 40 -0.107498483999E+04 -0.92882E-04 -0.99290E-04 1376 0.147E-02
400 T= 665. E= -.10762947E+04 F= -.10749848E+04 E0= -.10749443E+04 EK= 0.13317E+02 SP= -.15E+02 SK= 0.71E-02
Information: wavefunction orthogonal band 661 0.8989
Information: wavefunction orthogonal band 665 0.8992
Information: wavefunction orthogonal band 669 0.8961
Information: wavefunction orthogonal band 676 0.8996
Information: wavefunction orthogonal band 682 0.8954
Information: wavefunction orthogonal band 688 0.8957
Information: wavefunction orthogonal band 772 0.8950
Information: wavefunction orthogonal band 776 0.8770
Information: wavefunction orthogonal band 739 0.8965
Information: wavefunction orthogonal band 770 0.8895
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107513409763E+04 -0.14935E+00 -0.96649E-01 3352 0.104E+00 0.269E-01
RMM: 2 -0.107513921749E+04 -0.51199E-02 -0.67221E-02 4093 0.283E-01 0.200E-01
RMM: 3 -0.107514020754E+04 -0.99005E-03 -0.13871E-02 3985 0.100E-01 0.148E-01
RMM: 4 -0.107514049209E+04 -0.28455E-03 -0.47471E-03 3484 0.466E-02 0.759E-02
RMM: 5 -0.107514060953E+04 -0.11744E-03 -0.26923E-03 3094 0.265E-02 0.409E-02
RMM: 6 -0.107514069747E+04 -0.87936E-04 -0.16393E-03 2131 0.153E-02 0.230E-02
RMM: 7 -0.107514085095E+04 -0.15348E-03 -0.16867E-03 2174 0.144E-02 0.833E-03
RMM: 8 -0.107514099461E+04 -0.14366E-03 -0.14611E-03 1865 0.974E-03 0.512E-03
RMM: 9 -0.107514113562E+04 -0.14101E-03 -0.14406E-03 1744 0.108E-02 0.387E-03
RMM: 10 -0.107514127807E+04 -0.14244E-03 -0.15058E-03 2122 0.165E-02 0.216E-03
RMM: 11 -0.107514141778E+04 -0.13971E-03 -0.14432E-03 1884 0.122E-02 0.146E-03
RMM: 12 -0.107514155338E+04 -0.13560E-03 -0.14090E-03 1880 0.135E-02 0.137E-03
RMM: 13 -0.107514168956E+04 -0.13617E-03 -0.14196E-03 1601 0.141E-02 0.152E-03
RMM: 14 -0.107514182287E+04 -0.13331E-03 -0.14032E-03 1560 0.155E-02 0.229E-03
RMM: 15 -0.107514195752E+04 -0.13465E-03 -0.14065E-03 1500 0.151E-02 0.287E-03
RMM: 16 -0.107514209114E+04 -0.13362E-03 -0.13975E-03 1510 0.148E-02 0.350E-03
RMM: 17 -0.107514222249E+04 -0.13134E-03 -0.13657E-03 1451 0.139E-02 0.417E-03
RMM: 18 -0.107514235360E+04 -0.13111E-03 -0.13726E-03 1491 0.156E-02 0.490E-03
RMM: 19 -0.107514248628E+04 -0.13268E-03 -0.13905E-03 1500 0.153E-02 0.556E-03
RMM: 20 -0.107514261555E+04 -0.12927E-03 -0.13539E-03 1443 0.146E-02 0.624E-03
RMM: 21 -0.107514274604E+04 -0.13049E-03 -0.13688E-03 1484 0.150E-02 0.686E-03
RMM: 22 -0.107514287525E+04 -0.12921E-03 -0.13526E-03 1431 0.147E-02 0.751E-03
RMM: 23 -0.107514300480E+04 -0.12955E-03 -0.13609E-03 1479 0.153E-02 0.821E-03
RMM: 24 -0.107514313202E+04 -0.12721E-03 -0.13327E-03 1428 0.147E-02 0.888E-03
RMM: 25 -0.107514326067E+04 -0.12865E-03 -0.13517E-03 1473 0.158E-02 0.957E-03
RMM: 26 -0.107514338773E+04 -0.12706E-03 -0.13367E-03 1456 0.154E-02 0.102E-02
RMM: 27 -0.107514351444E+04 -0.12671E-03 -0.13290E-03 1428 0.154E-02 0.109E-02
RMM: 28 -0.107514364097E+04 -0.12653E-03 -0.13319E-03 1451 0.159E-02 0.115E-02
RMM: 29 -0.107514376735E+04 -0.12638E-03 -0.13307E-03 1457 0.155E-02 0.122E-02
RMM: 30 -0.107514389216E+04 -0.12481E-03 -0.13131E-03 1434 0.151E-02 0.129E-02
RMM: 31 -0.107514401712E+04 -0.12496E-03 -0.13132E-03 1444 0.154E-02 0.135E-02
RMM: 32 -0.107514414182E+04 -0.12470E-03 -0.13116E-03 1463 0.153E-02 0.141E-02
RMM: 33 -0.107514426448E+04 -0.12267E-03 -0.12868E-03 1399 0.145E-02 0.148E-02
RMM: 34 -0.107514438668E+04 -0.12220E-03 -0.12872E-03 1421 0.154E-02 0.154E-02
RMM: 35 -0.107514450889E+04 -0.12221E-03 -0.12913E-03 1433 0.156E-02 0.160E-02
RMM: 36 -0.107514462980E+04 -0.12091E-03 -0.12725E-03 1427 0.150E-02 0.166E-02
RMM: 37 -0.107514474931E+04 -0.11951E-03 -0.12595E-03 1391 0.150E-02 0.172E-02
RMM: 38 -0.107514486825E+04 -0.11895E-03 -0.12533E-03 1399 0.152E-02 0.178E-02
RMM: 39 -0.107514498659E+04 -0.11833E-03 -0.12510E-03 1419 0.155E-02 0.183E-02
RMM: 40 -0.107514510215E+04 -0.11556E-03 -0.12182E-03 1363 0.150E-02 0.189E-02
RMM: 41 -0.107514521967E+04 -0.11752E-03 -0.12503E-03 1458 0.161E-02 0.194E-02
RMM: 42 -0.107514533431E+04 -0.11464E-03 -0.12103E-03 1370 0.146E-02 0.200E-02
RMM: 43 -0.107514544722E+04 -0.11291E-03 -0.11906E-03 1359 0.145E-02 0.206E-02
RMM: 44 -0.107514556038E+04 -0.11317E-03 -0.12003E-03 1403 0.154E-02 0.211E-02
RMM: 45 -0.107514567158E+04 -0.11119E-03 -0.11745E-03 1362 0.143E-02 0.216E-02
RMM: 46 -0.107514578133E+04 -0.10975E-03 -0.11576E-03 1365 0.143E-02 0.221E-02
RMM: 47 -0.107514589003E+04 -0.10870E-03 -0.11476E-03 1349 0.145E-02 0.227E-02
RMM: 48 -0.107514599728E+04 -0.10725E-03 -0.11392E-03 1382 0.148E-02 0.232E-02
RMM: 49 -0.107514610320E+04 -0.10592E-03 -0.11235E-03 1346 0.147E-02 0.237E-02
RMM: 50 -0.107514620842E+04 -0.10522E-03 -0.11187E-03 1394 0.149E-02 0.241E-02
RMM: 51 -0.107514631083E+04 -0.10241E-03 -0.10889E-03 1324 0.141E-02 0.246E-02
RMM: 52 -0.107514641207E+04 -0.10124E-03 -0.10793E-03 1347 0.143E-02 0.250E-02
RMM: 53 -0.107514651134E+04 -0.99269E-04 -0.10602E-03 1354 0.143E-02 0.253E-02
RMM: 54 -0.107514660967E+04 -0.98335E-04 -0.10636E-03 1420 0.150E-02 0.255E-02
RMM: 55 -0.107514670712E+04 -0.97442E-04 -0.10419E-03 1387 0.141E-02 0.258E-02
RMM: 56 -0.107514680217E+04 -0.95051E-04 -0.10181E-03 1376 0.140E-02 0.261E-02
RMM: 57 -0.107514690216E+04 -0.99997E-04 -0.10173E-03 1379 0.145E-02 0.276E-02
RMM: 58 -0.107514699489E+04 -0.92729E-04 -0.98423E-04 1357 0.141E-02
401 T= 675. E= -.10763281E+04 F= -.10751470E+04 E0= -.10750985E+04 EK= 0.13522E+02 SP= -.15E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 664 0.8849
Information: wavefunction orthogonal band 665 0.8698
Information: wavefunction orthogonal band 666 0.8969
Information: wavefunction orthogonal band 667 0.8898
Information: wavefunction orthogonal band 668 0.8745
Information: wavefunction orthogonal band 669 0.8710
Information: wavefunction orthogonal band 671 0.8741
Information: wavefunction orthogonal band 672 0.8791
Information: wavefunction orthogonal band 673 0.8707
Information: wavefunction orthogonal band 674 0.8705
Information: wavefunction orthogonal band 675 0.8754
Information: wavefunction orthogonal band 676 0.8834
Information: wavefunction orthogonal band 677 0.8801
Information: wavefunction orthogonal band 678 0.8722
Information: wavefunction orthogonal band 679 0.8725
Information: wavefunction orthogonal band 680 0.8666
Information: wavefunction orthogonal band 681 0.8664
Information: wavefunction orthogonal band 682 0.8715
Information: wavefunction orthogonal band 683 0.8709
Information: wavefunction orthogonal band 684 0.8747
Information: wavefunction orthogonal band 685 0.8715
Information: wavefunction orthogonal band 686 0.8652
Information: wavefunction orthogonal band 687 0.8864
Information: wavefunction orthogonal band 688 0.8733
Information: wavefunction orthogonal band 689 0.8747
Information: wavefunction orthogonal band 690 0.8670
Information: wavefunction orthogonal band 691 0.8710
Information: wavefunction orthogonal band 692 0.8790
Information: wavefunction orthogonal band 693 0.8726
Information: wavefunction orthogonal band 694 0.8778
Information: wavefunction orthogonal band 695 0.8855
Information: wavefunction orthogonal band 696 0.8748
Information: wavefunction orthogonal band 697 0.8731
Information: wavefunction orthogonal band 698 0.8876
Information: wavefunction orthogonal band 699 0.8845
Information: wavefunction orthogonal band 700 0.8875
Information: wavefunction orthogonal band 701 0.8761
Information: wavefunction orthogonal band 702 0.8768
Information: wavefunction orthogonal band 703 0.8754
Information: wavefunction orthogonal band 704 0.8921
Information: wavefunction orthogonal band 705 0.8690
Information: wavefunction orthogonal band 706 0.8705
Information: wavefunction orthogonal band 707 0.8658
Information: wavefunction orthogonal band 708 0.8871
Information: wavefunction orthogonal band 709 0.8853
Information: wavefunction orthogonal band 710 0.8827
Information: wavefunction orthogonal band 711 0.8900
Information: wavefunction orthogonal band 713 0.8944
Information: wavefunction orthogonal band 714 0.8832
Information: wavefunction orthogonal band 715 0.8875
Information: wavefunction orthogonal band 716 0.8970
Information: wavefunction orthogonal band 717 0.8987
Information: wavefunction orthogonal band 718 0.8914
Information: wavefunction orthogonal band 719 0.8959
Information: wavefunction orthogonal band 721 0.8951
Information: wavefunction orthogonal band 722 0.8984
Information: wavefunction orthogonal band 727 0.8886
Information: wavefunction orthogonal band 731 0.8915
Information: wavefunction orthogonal band 736 0.8983
Information: wavefunction orthogonal band 755 0.8896
Information: wavefunction orthogonal band 759 0.8924
Information: wavefunction orthogonal band 760 0.8947
Information: wavefunction orthogonal band 762 0.8921
Information: wavefunction orthogonal band 763 0.8936
Information: wavefunction orthogonal band 765 0.8898
Information: wavefunction orthogonal band 766 0.8906
Information: wavefunction orthogonal band 767 0.8998
Information: wavefunction orthogonal band 770 0.8883
Information: wavefunction orthogonal band 773 0.8935
Information: wavefunction orthogonal band 653 0.8662
Information: wavefunction orthogonal band 654 0.8763
Information: wavefunction orthogonal band 655 0.8685
Information: wavefunction orthogonal band 656 0.8813
Information: wavefunction orthogonal band 657 0.8814
Information: wavefunction orthogonal band 658 0.8688
Information: wavefunction orthogonal band 659 0.8769
Information: wavefunction orthogonal band 660 0.8828
Information: wavefunction orthogonal band 661 0.8799
Information: wavefunction orthogonal band 662 0.8773
Information: wavefunction orthogonal band 663 0.8710
Information: wavefunction orthogonal band 664 0.8706
Information: wavefunction orthogonal band 665 0.8708
Information: wavefunction orthogonal band 666 0.8663
Information: wavefunction orthogonal band 667 0.8708
Information: wavefunction orthogonal band 668 0.8741
Information: wavefunction orthogonal band 669 0.8680
Information: wavefunction orthogonal band 670 0.8825
Information: wavefunction orthogonal band 671 0.8877
Information: wavefunction orthogonal band 672 0.8736
Information: wavefunction orthogonal band 673 0.8753
Information: wavefunction orthogonal band 674 0.8774
Information: wavefunction orthogonal band 675 0.8753
Information: wavefunction orthogonal band 676 0.8791
Information: wavefunction orthogonal band 677 0.8831
Information: wavefunction orthogonal band 678 0.8814
Information: wavefunction orthogonal band 679 0.8771
Information: wavefunction orthogonal band 680 0.8782
Information: wavefunction orthogonal band 681 0.8873
Information: wavefunction orthogonal band 682 0.8766
Information: wavefunction orthogonal band 683 0.8845
Information: wavefunction orthogonal band 684 0.8778
Information: wavefunction orthogonal band 685 0.8760
Information: wavefunction orthogonal band 686 0.8814
Information: wavefunction orthogonal band 687 0.8789
Information: wavefunction orthogonal band 688 0.8685
Information: wavefunction orthogonal band 689 0.8866
Information: wavefunction orthogonal band 690 0.8814
Information: wavefunction orthogonal band 691 0.8596
Information: wavefunction orthogonal band 692 0.8744
Information: wavefunction orthogonal band 693 0.8783
Information: wavefunction orthogonal band 694 0.8803
Information: wavefunction orthogonal band 695 0.8860
Information: wavefunction orthogonal band 696 0.8715
Information: wavefunction orthogonal band 697 0.8901
Information: wavefunction orthogonal band 698 0.8766
Information: wavefunction orthogonal band 699 0.8772
Information: wavefunction orthogonal band 700 0.8838
Information: wavefunction orthogonal band 701 0.8950
Information: wavefunction orthogonal band 702 0.8711
Information: wavefunction orthogonal band 703 0.8726
Information: wavefunction orthogonal band 704 0.8799
Information: wavefunction orthogonal band 705 0.8764
Information: wavefunction orthogonal band 706 0.8802
Information: wavefunction orthogonal band 707 0.8936
Information: wavefunction orthogonal band 708 0.8940
Information: wavefunction orthogonal band 709 0.8777
Information: wavefunction orthogonal band 710 0.8902
Information: wavefunction orthogonal band 711 0.8888
Information: wavefunction orthogonal band 712 0.8959
Information: wavefunction orthogonal band 713 0.8820
Information: wavefunction orthogonal band 714 0.8897
Information: wavefunction orthogonal band 715 0.8954
Information: wavefunction orthogonal band 716 0.8914
Information: wavefunction orthogonal band 717 0.8838
Information: wavefunction orthogonal band 718 0.8770
Information: wavefunction orthogonal band 719 0.8933
Information: wavefunction orthogonal band 720 0.8919
Information: wavefunction orthogonal band 721 0.8909
Information: wavefunction orthogonal band 722 0.8806
Information: wavefunction orthogonal band 723 0.8980
Information: wavefunction orthogonal band 724 0.8714
Information: wavefunction orthogonal band 726 0.8989
Information: wavefunction orthogonal band 728 0.8995
Information: wavefunction orthogonal band 729 0.8938
Information: wavefunction orthogonal band 731 0.8939
Information: wavefunction orthogonal band 733 0.8976
Information: wavefunction orthogonal band 734 0.8992
Information: wavefunction orthogonal band 736 0.8962
Information: wavefunction orthogonal band 737 0.8919
Information: wavefunction orthogonal band 738 0.8949
Information: wavefunction orthogonal band 741 0.8993
Information: wavefunction orthogonal band 742 0.8859
Information: wavefunction orthogonal band 744 0.8992
Information: wavefunction orthogonal band 745 0.8894
Information: wavefunction orthogonal band 747 0.8962
Information: wavefunction orthogonal band 748 0.8884
Information: wavefunction orthogonal band 749 0.8907
Information: wavefunction orthogonal band 752 0.8932
Information: wavefunction orthogonal band 754 0.8971
Information: wavefunction orthogonal band 755 0.8966
Information: wavefunction orthogonal band 756 0.8957
Information: wavefunction orthogonal band 758 0.8992
Information: wavefunction orthogonal band 770 0.8942
Information: wavefunction orthogonal band 774 0.8979
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107532550322E+04 -0.17860E+00 -0.11003E+00 3380 0.104E+00 0.361E-01
RMM: 2 -0.107532968463E+04 -0.41814E-02 -0.78999E-02 4180 0.290E-01 0.255E-01
RMM: 3 -0.107533057091E+04 -0.88628E-03 -0.20014E-02 4047 0.107E-01 0.163E-01
RMM: 4 -0.107533115797E+04 -0.58706E-03 -0.91910E-03 3488 0.518E-02 0.801E-02
RMM: 5 -0.107533160826E+04 -0.45029E-03 -0.62270E-03 3166 0.283E-02 0.565E-02
RMM: 6 -0.107533199281E+04 -0.38455E-03 -0.48130E-03 2295 0.171E-02 0.296E-02
RMM: 7 -0.107533246766E+04 -0.47485E-03 -0.48380E-03 2269 0.159E-02 0.961E-03
RMM: 8 -0.107533289824E+04 -0.43058E-03 -0.43418E-03 1980 0.102E-02 0.674E-03
RMM: 9 -0.107533332686E+04 -0.42862E-03 -0.43132E-03 1964 0.116E-02 0.596E-03
RMM: 10 -0.107533373449E+04 -0.40763E-03 -0.41599E-03 2177 0.159E-02 0.473E-03
RMM: 11 -0.107533413327E+04 -0.39877E-03 -0.40284E-03 1968 0.118E-02 0.339E-03
RMM: 12 -0.107533450898E+04 -0.37572E-03 -0.38099E-03 1964 0.133E-02 0.275E-03
RMM: 13 -0.107533488018E+04 -0.37120E-03 -0.37719E-03 1885 0.143E-02 0.123E-03
RMM: 14 -0.107533523059E+04 -0.35040E-03 -0.35609E-03 1544 0.132E-02 0.162E-03
RMM: 15 -0.107533557149E+04 -0.34091E-03 -0.34703E-03 1538 0.135E-02 0.212E-03
RMM: 16 -0.107533589495E+04 -0.32346E-03 -0.32997E-03 1557 0.144E-02 0.356E-03
RMM: 17 -0.107533621217E+04 -0.31721E-03 -0.32382E-03 1567 0.148E-02 0.528E-03
RMM: 18 -0.107533651093E+04 -0.29876E-03 -0.30543E-03 1502 0.143E-02 0.643E-03
RMM: 19 -0.107533680261E+04 -0.29169E-03 -0.29908E-03 1517 0.154E-02 0.762E-03
RMM: 20 -0.107533707852E+04 -0.27590E-03 -0.28370E-03 1476 0.150E-02 0.871E-03
RMM: 21 -0.107533734466E+04 -0.26615E-03 -0.27490E-03 1477 0.153E-02 0.987E-03
RMM: 22 -0.107533759650E+04 -0.25183E-03 -0.26030E-03 1489 0.154E-02 0.110E-02
RMM: 23 -0.107533783948E+04 -0.24298E-03 -0.25074E-03 1482 0.159E-02 0.122E-02
RMM: 24 -0.107533807117E+04 -0.23170E-03 -0.24038E-03 1522 0.165E-02 0.132E-02
RMM: 25 -0.107533829408E+04 -0.22290E-03 -0.23073E-03 1511 0.157E-02 0.142E-02
RMM: 26 -0.107533850333E+04 -0.20926E-03 -0.21663E-03 1438 0.153E-02 0.153E-02
RMM: 27 -0.107533870714E+04 -0.20381E-03 -0.21252E-03 1516 0.170E-02 0.163E-02
RMM: 28 -0.107533889794E+04 -0.19080E-03 -0.19779E-03 1432 0.152E-02 0.173E-02
RMM: 29 -0.107533908313E+04 -0.18518E-03 -0.19356E-03 1500 0.166E-02 0.182E-02
RMM: 30 -0.107533925771E+04 -0.17458E-03 -0.18211E-03 1452 0.155E-02 0.191E-02
RMM: 31 -0.107533942529E+04 -0.16758E-03 -0.17522E-03 1458 0.154E-02 0.200E-02
RMM: 32 -0.107533958317E+04 -0.15788E-03 -0.16471E-03 1411 0.149E-02 0.209E-02
RMM: 33 -0.107533973535E+04 -0.15217E-03 -0.15950E-03 1454 0.157E-02 0.217E-02
RMM: 34 -0.107533987959E+04 -0.14425E-03 -0.15155E-03 1409 0.149E-02 0.225E-02
RMM: 35 -0.107534001610E+04 -0.13651E-03 -0.14335E-03 1370 0.146E-02 0.232E-02
RMM: 36 -0.107534014641E+04 -0.13031E-03 -0.13760E-03 1428 0.156E-02 0.240E-02
RMM: 37 -0.107534027206E+04 -0.12565E-03 -0.13329E-03 1448 0.157E-02 0.247E-02
RMM: 38 -0.107534038916E+04 -0.11710E-03 -0.12377E-03 1362 0.142E-02 0.254E-02
RMM: 39 -0.107534050200E+04 -0.11284E-03 -0.12023E-03 1438 0.155E-02 0.261E-02
RMM: 40 -0.107534060954E+04 -0.10754E-03 -0.11489E-03 1427 0.151E-02 0.268E-02
RMM: 41 -0.107534071122E+04 -0.10168E-03 -0.10824E-03 1353 0.142E-02 0.275E-02
RMM: 42 -0.107534080715E+04 -0.95929E-04 -0.10276E-03 1344 0.146E-02 0.281E-02
RMM: 43 -0.107534089990E+04 -0.92752E-04 -0.10008E-03 1410 0.153E-02 0.287E-02
RMM: 44 -0.107534098769E+04 -0.87786E-04 -0.94749E-04 1369 0.146E-02
402 T= 689. E= -.10763344E+04 F= -.10753410E+04 E0= -.10752918E+04 EK= 0.13800E+02 SP= -.15E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107550065603E+04 -0.15976E+00 -0.13186E+00 3375 0.112E+00 0.392E-01
RMM: 2 -0.107550513429E+04 -0.44783E-02 -0.86799E-02 4177 0.310E-01 0.287E-01
RMM: 3 -0.107550567108E+04 -0.53679E-03 -0.19517E-02 4154 0.114E-01 0.192E-01
RMM: 4 -0.107550580503E+04 -0.13395E-03 -0.69044E-03 3567 0.557E-02 0.108E-01
RMM: 5 -0.107550574534E+04 0.59684E-04 -0.29864E-03 3245 0.310E-02 0.602E-02
RMM: 6 -0.107550586403E+04 -0.11869E-03 -0.18304E-03 2527 0.176E-02 0.356E-02
RMM: 7 -0.107550601396E+04 -0.14992E-03 -0.16556E-03 2156 0.137E-02 0.182E-02
RMM: 8 -0.107550613944E+04 -0.12549E-03 -0.14185E-03 2024 0.111E-02 0.833E-03
RMM: 9 -0.107550627347E+04 -0.13403E-03 -0.13845E-03 1994 0.131E-02 0.504E-03
RMM: 10 -0.107550641148E+04 -0.13801E-03 -0.14547E-03 2213 0.170E-02 0.251E-03
RMM: 11 -0.107550653923E+04 -0.12775E-03 -0.13178E-03 1867 0.105E-02 0.197E-03
RMM: 12 -0.107550665755E+04 -0.11833E-03 -0.12281E-03 1741 0.118E-02 0.152E-03
RMM: 13 -0.107550677658E+04 -0.11903E-03 -0.12690E-03 1641 0.157E-02 0.128E-03
RMM: 14 -0.107550689202E+04 -0.11544E-03 -0.12388E-03 1657 0.165E-02 0.128E-03
RMM: 15 -0.107550700505E+04 -0.11303E-03 -0.12032E-03 1620 0.158E-02 0.945E-04
RMM: 16 -0.107550711419E+04 -0.10914E-03 -0.11657E-03 1626 0.157E-02 0.104E-03
RMM: 17 -0.107550721949E+04 -0.10530E-03 -0.11156E-03 1520 0.144E-02 0.918E-04
RMM: 18 -0.107550732157E+04 -0.10208E-03 -0.10938E-03 1545 0.156E-02 0.105E-03
RMM: 19 -0.107550742225E+04 -0.10067E-03 -0.10824E-03 1516 0.157E-02 0.153E-03
RMM: 20 -0.107550751977E+04 -0.97521E-04 -0.10512E-03 1515 0.157E-02 0.203E-03
RMM: 21 -0.107550761504E+04 -0.95269E-04 -0.10238E-03 1472 0.149E-02 0.234E-03
RMM: 22 -0.107550770781E+04 -0.92770E-04 -0.99904E-04 1523 0.151E-02
403 T= 702. E= -.10763317E+04 F= -.10755077E+04 E0= -.10754595E+04 EK= 0.14069E+02 SP= -.15E+02 SK= 0.15E-01
Information: wavefunction orthogonal band 657 0.8751
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107561791530E+04 -0.11030E+00 -0.11422E+00 3380 0.106E+00 0.321E-01
RMM: 2 -0.107562290186E+04 -0.49866E-02 -0.77685E-02 4155 0.293E-01 0.244E-01
RMM: 3 -0.107562365064E+04 -0.74878E-03 -0.17146E-02 4075 0.106E-01 0.172E-01
RMM: 4 -0.107562383402E+04 -0.18337E-03 -0.63257E-03 3301 0.523E-02 0.673E-02
RMM: 5 -0.107562411188E+04 -0.27787E-03 -0.35092E-03 3267 0.298E-02 0.593E-02
RMM: 6 -0.107562414901E+04 -0.37127E-04 -0.19612E-03 2308 0.168E-02 0.374E-02
RMM: 7 -0.107562436278E+04 -0.21377E-03 -0.23432E-03 2682 0.181E-02 0.201E-02
RMM: 8 -0.107562450863E+04 -0.14586E-03 -0.17279E-03 2016 0.109E-02 0.863E-03
RMM: 9 -0.107562468372E+04 -0.17508E-03 -0.18070E-03 1891 0.105E-02 0.963E-03
RMM: 10 -0.107562484576E+04 -0.16205E-03 -0.16569E-03 2042 0.126E-02 0.870E-03
RMM: 11 -0.107562500720E+04 -0.16144E-03 -0.16663E-03 1824 0.104E-02 0.329E-03
RMM: 12 -0.107562515858E+04 -0.15138E-03 -0.15685E-03 1968 0.124E-02 0.194E-03
RMM: 13 -0.107562531330E+04 -0.15471E-03 -0.15920E-03 1602 0.117E-02 0.221E-03
RMM: 14 -0.107562545740E+04 -0.14410E-03 -0.14955E-03 1547 0.136E-02 0.353E-03
RMM: 15 -0.107562560652E+04 -0.14912E-03 -0.15657E-03 1675 0.159E-02 0.306E-03
RMM: 16 -0.107562574496E+04 -0.13844E-03 -0.14558E-03 1556 0.152E-02 0.299E-03
RMM: 17 -0.107562588634E+04 -0.14138E-03 -0.14913E-03 1693 0.167E-02 0.224E-03
RMM: 18 -0.107562602097E+04 -0.13463E-03 -0.14242E-03 1599 0.164E-02 0.235E-03
RMM: 19 -0.107562615668E+04 -0.13572E-03 -0.14333E-03 1576 0.164E-02 0.266E-03
RMM: 20 -0.107562628641E+04 -0.12972E-03 -0.13704E-03 1514 0.157E-02 0.336E-03
RMM: 21 -0.107562641643E+04 -0.13002E-03 -0.13767E-03 1550 0.158E-02 0.380E-03
RMM: 22 -0.107562654126E+04 -0.12482E-03 -0.13159E-03 1494 0.146E-02 0.444E-03
RMM: 23 -0.107562666533E+04 -0.12407E-03 -0.13070E-03 1476 0.148E-02 0.505E-03
RMM: 24 -0.107562678446E+04 -0.11913E-03 -0.12624E-03 1506 0.155E-02 0.561E-03
RMM: 25 -0.107562690357E+04 -0.11911E-03 -0.12666E-03 1478 0.161E-02 0.624E-03
RMM: 26 -0.107562701955E+04 -0.11598E-03 -0.12328E-03 1490 0.158E-02 0.678E-03
RMM: 27 -0.107562713465E+04 -0.11510E-03 -0.12248E-03 1511 0.158E-02 0.736E-03
RMM: 28 -0.107562724604E+04 -0.11139E-03 -0.11854E-03 1453 0.153E-02 0.793E-03
RMM: 29 -0.107562735594E+04 -0.10991E-03 -0.11715E-03 1449 0.158E-02 0.848E-03
RMM: 30 -0.107562746355E+04 -0.10761E-03 -0.11535E-03 1475 0.163E-02 0.903E-03
RMM: 31 -0.107562756941E+04 -0.10586E-03 -0.11267E-03 1439 0.157E-02 0.954E-03
RMM: 32 -0.107562767341E+04 -0.10400E-03 -0.11171E-03 1461 0.163E-02 0.101E-02
RMM: 33 -0.107562777630E+04 -0.10289E-03 -0.11026E-03 1463 0.156E-02 0.106E-02
RMM: 34 -0.107562787544E+04 -0.99135E-04 -0.10566E-03 1393 0.148E-02 0.111E-02
RMM: 35 -0.107562797507E+04 -0.99630E-04 -0.10715E-03 1523 0.160E-02 0.115E-02
RMM: 36 -0.107562807154E+04 -0.96474E-04 -0.10241E-03 1358 0.141E-02 0.120E-02
RMM: 37 -0.107562816610E+04 -0.94558E-04 -0.10151E-03 1418 0.152E-02 0.125E-02
RMM: 38 -0.107562825940E+04 -0.93299E-04 -0.10076E-03 1417 0.156E-02 0.129E-02
RMM: 39 -0.107562835152E+04 -0.92118E-04 -0.10020E-03 1446 0.156E-02 0.134E-02
RMM: 40 -0.107562844115E+04 -0.89628E-04 -0.96410E-04 1360 0.143E-02
404 T= 713. E= -.10763451E+04 F= -.10756284E+04 E0= -.10755818E+04 EK= 0.14278E+02 SP= -.15E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 657 0.8859
Information: wavefunction orthogonal band 658 0.8766
Information: wavefunction orthogonal band 659 0.8778
Information: wavefunction orthogonal band 660 0.8855
Information: wavefunction orthogonal band 661 0.8819
Information: wavefunction orthogonal band 663 0.8922
Information: wavefunction orthogonal band 664 0.8915
Information: wavefunction orthogonal band 655 0.8969
Information: wavefunction orthogonal band 657 0.8987
Information: wavefunction orthogonal band 658 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107550201751E+04 0.12633E+00 -0.12081E+00 3346 0.109E+00 0.358E-01
RMM: 2 -0.107550761487E+04 -0.55974E-02 -0.82737E-02 4086 0.298E-01 0.264E-01
RMM: 3 -0.107550838759E+04 -0.77272E-03 -0.17376E-02 3935 0.108E-01 0.170E-01
RMM: 4 -0.107550874396E+04 -0.35637E-03 -0.61219E-03 3478 0.528E-02 0.972E-02
RMM: 5 -0.107550863229E+04 0.11167E-03 -0.22243E-03 3105 0.276E-02 0.527E-02
RMM: 6 -0.107550872877E+04 -0.96478E-04 -0.14222E-03 2497 0.168E-02 0.263E-02
RMM: 7 -0.107550883582E+04 -0.10705E-03 -0.11679E-03 2028 0.122E-02 0.139E-02
RMM: 8 -0.107550893095E+04 -0.95134E-04 -0.10550E-03 1965 0.103E-02 0.762E-03
RMM: 9 -0.107550902662E+04 -0.95665E-04 -0.99851E-04 1930 0.123E-02
405 T= 712. E= -.10763433E+04 F= -.10755090E+04 E0= -.10754643E+04 EK= 0.14258E+02 SP= -.15E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 666 0.8991
Information: wavefunction orthogonal band 667 0.8938
Information: wavefunction orthogonal band 668 0.8925
Information: wavefunction orthogonal band 669 0.8944
Information: wavefunction orthogonal band 671 0.8927
Information: wavefunction orthogonal band 672 0.8943
Information: wavefunction orthogonal band 674 0.8876
Information: wavefunction orthogonal band 675 0.8947
Information: wavefunction orthogonal band 677 0.8991
Information: wavefunction orthogonal band 679 0.8892
Information: wavefunction orthogonal band 659 0.8984
Information: wavefunction orthogonal band 664 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107518194812E+04 0.32698E+00 -0.14081E+00 3364 0.117E+00 0.372E-01
RMM: 2 -0.107518890519E+04 -0.69571E-02 -0.95313E-02 4077 0.322E-01 0.281E-01
RMM: 3 -0.107518999388E+04 -0.10887E-02 -0.21649E-02 4024 0.119E-01 0.166E-01
RMM: 4 -0.107519042536E+04 -0.43148E-03 -0.61936E-03 3558 0.550E-02 0.853E-02
RMM: 5 -0.107519036947E+04 0.55894E-04 -0.26852E-03 3122 0.282E-02 0.504E-02
RMM: 6 -0.107519050165E+04 -0.13219E-03 -0.18458E-03 2448 0.167E-02 0.229E-02
RMM: 7 -0.107519065050E+04 -0.14885E-03 -0.15581E-03 1995 0.120E-02 0.131E-02
RMM: 8 -0.107519078560E+04 -0.13510E-03 -0.14411E-03 1888 0.104E-02 0.679E-03
RMM: 9 -0.107519091568E+04 -0.13009E-03 -0.13449E-03 1930 0.135E-02 0.381E-03
RMM: 10 -0.107519105382E+04 -0.13814E-03 -0.14831E-03 2296 0.186E-02 0.220E-03
RMM: 11 -0.107519117385E+04 -0.12003E-03 -0.12444E-03 1832 0.107E-02 0.182E-03
RMM: 12 -0.107519129059E+04 -0.11674E-03 -0.12298E-03 1834 0.132E-02 0.205E-03
RMM: 13 -0.107519139826E+04 -0.10768E-03 -0.11505E-03 1586 0.152E-02 0.278E-03
RMM: 14 -0.107519151142E+04 -0.11316E-03 -0.12289E-03 1785 0.187E-02 0.336E-03
RMM: 15 -0.107519161534E+04 -0.10391E-03 -0.11055E-03 1522 0.141E-02 0.402E-03
RMM: 16 -0.107519171621E+04 -0.10087E-03 -0.10759E-03 1505 0.141E-02 0.470E-03
RMM: 17 -0.107519180935E+04 -0.93149E-04 -0.10142E-03 1507 0.151E-02 0.530E-03
RMM: 18 -0.107519190331E+04 -0.93955E-04 -0.10216E-03 1555 0.164E-02 0.589E-03
RMM: 19 -0.107519199329E+04 -0.89977E-04 -0.97949E-04 1574 0.158E-02
406 T= 702. E= -.10763122E+04 F= -.10751920E+04 E0= -.10751491E+04 EK= 0.14065E+02 SP= -.15E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 668 0.8885
Information: wavefunction orthogonal band 669 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107509338752E+04 0.98516E-01 -0.16826E+00 3360 0.124E+00 0.466E-01
RMM: 2 -0.107509973811E+04 -0.63506E-02 -0.10577E-01 4078 0.335E-01 0.344E-01
RMM: 3 -0.107509984374E+04 -0.10562E-03 -0.23030E-02 3885 0.125E-01 0.145E-01
RMM: 4 -0.107510040419E+04 -0.56045E-03 -0.60875E-03 3745 0.574E-02 0.988E-02
RMM: 5 -0.107510025377E+04 0.15042E-03 -0.15967E-03 2904 0.254E-02 0.738E-02
RMM: 6 -0.107510033435E+04 -0.80584E-04 -0.16748E-03 2848 0.226E-02 0.296E-02
RMM: 7 -0.107510036655E+04 -0.32203E-04 -0.84124E-04 2088 0.139E-02
407 T= 702. E= -.10763034E+04 F= -.10751004E+04 E0= -.10750594E+04 EK= 0.14075E+02 SP= -.15E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 657 0.8891
Information: wavefunction orthogonal band 658 0.8908
Information: wavefunction orthogonal band 659 0.8964
Information: wavefunction orthogonal band 702 0.8976
Information: wavefunction orthogonal band 704 0.8805
Information: wavefunction orthogonal band 706 0.8777
Information: wavefunction orthogonal band 707 0.8940
Information: wavefunction orthogonal band 655 0.8852
Information: wavefunction orthogonal band 656 0.8770
Information: wavefunction orthogonal band 657 0.8882
Information: wavefunction orthogonal band 661 0.8967
Information: wavefunction orthogonal band 663 0.8927
Information: wavefunction orthogonal band 664 0.8905
Information: wavefunction orthogonal band 682 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107537099186E+04 -0.27066E+00 -0.13855E+00 3395 0.113E+00 0.395E-01
RMM: 2 -0.107537612617E+04 -0.51343E-02 -0.82729E-02 4076 0.297E-01 0.291E-01
RMM: 3 -0.107537657671E+04 -0.45054E-03 -0.18756E-02 3934 0.111E-01 0.139E-01
RMM: 4 -0.107537703342E+04 -0.45671E-03 -0.52528E-03 3601 0.508E-02 0.862E-02
RMM: 5 -0.107537693325E+04 0.10017E-03 -0.18664E-03 2887 0.245E-02 0.585E-02
RMM: 6 -0.107537703509E+04 -0.10184E-03 -0.15868E-03 2659 0.178E-02 0.171E-02
RMM: 7 -0.107537712587E+04 -0.90780E-04 -0.10369E-03 1945 0.117E-02 0.109E-02
RMM: 8 -0.107537723246E+04 -0.10659E-03 -0.11068E-03 1936 0.115E-02 0.895E-03
RMM: 9 -0.107537732391E+04 -0.91450E-04 -0.94254E-04 1911 0.122E-02
408 T= 720. E= -.10763332E+04 F= -.10753773E+04 E0= -.10753379E+04 EK= 0.14416E+02 SP= -.15E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 657 0.8895
Information: wavefunction orthogonal band 658 0.8935
Information: wavefunction orthogonal band 659 0.8895
Information: wavefunction orthogonal band 660 0.8950
Information: wavefunction orthogonal band 661 0.8925
Information: wavefunction orthogonal band 665 0.8857
Information: wavefunction orthogonal band 673 0.8896
Information: wavefunction orthogonal band 674 0.8784
Information: wavefunction orthogonal band 654 0.8911
Information: wavefunction orthogonal band 655 0.8901
Information: wavefunction orthogonal band 656 0.8856
Information: wavefunction orthogonal band 660 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107561800399E+04 -0.24077E+00 -0.13905E+00 3371 0.115E+00 0.429E-01
RMM: 2 -0.107562405944E+04 -0.60555E-02 -0.86947E-02 4045 0.297E-01 0.316E-01
RMM: 3 -0.107562457168E+04 -0.51224E-03 -0.19827E-02 3843 0.111E-01 0.137E-01
RMM: 4 -0.107562507857E+04 -0.50689E-03 -0.58457E-03 3606 0.519E-02 0.829E-02
RMM: 5 -0.107562504243E+04 0.36145E-04 -0.19835E-03 2751 0.236E-02 0.649E-02
RMM: 6 -0.107562515127E+04 -0.10885E-03 -0.18395E-03 2681 0.189E-02 0.174E-02
RMM: 7 -0.107562525569E+04 -0.10442E-03 -0.12289E-03 1949 0.121E-02 0.109E-02
RMM: 8 -0.107562536904E+04 -0.11335E-03 -0.12291E-03 1865 0.111E-02 0.860E-03
RMM: 9 -0.107562547709E+04 -0.10805E-03 -0.11246E-03 1937 0.125E-02 0.562E-03
RMM: 10 -0.107562558762E+04 -0.11053E-03 -0.11706E-03 1913 0.121E-02 0.230E-03
RMM: 11 -0.107562568578E+04 -0.98163E-04 -0.10250E-03 1892 0.115E-02 0.166E-03
RMM: 12 -0.107562578631E+04 -0.10053E-03 -0.10617E-03 1796 0.128E-02 0.155E-03
RMM: 13 -0.107562587577E+04 -0.89466E-04 -0.97135E-04 1595 0.147E-02
409 T= 735. E= -.10763585E+04 F= -.10756259E+04 E0= -.10755869E+04 EK= 0.14726E+02 SP= -.15E+02 SK= 0.85E-02
Information: wavefunction orthogonal band 680 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107549374617E+04 0.13204E+00 -0.12729E+00 3365 0.114E+00 0.354E-01
RMM: 2 -0.107550033194E+04 -0.65858E-02 -0.85185E-02 4098 0.308E-01 0.260E-01
RMM: 3 -0.107550151774E+04 -0.11858E-02 -0.19490E-02 4057 0.112E-01 0.160E-01
RMM: 4 -0.107550154207E+04 -0.24322E-04 -0.42800E-03 3368 0.501E-02 0.499E-02
RMM: 5 -0.107550168941E+04 -0.14734E-03 -0.18656E-03 3028 0.265E-02 0.389E-02
RMM: 6 -0.107550172725E+04 -0.37842E-04 -0.10169E-03 1998 0.147E-02 0.254E-02
RMM: 7 -0.107550181736E+04 -0.90114E-04 -0.11934E-03 2554 0.178E-02 0.128E-02
RMM: 8 -0.107550189549E+04 -0.78126E-04 -0.88563E-04 1827 0.101E-02
410 T= 733. E= -.10763398E+04 F= -.10755019E+04 E0= -.10754630E+04 EK= 0.14693E+02 SP= -.16E+02 SK= 0.54E-02
Information: wavefunction orthogonal band 710 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107524349268E+04 0.25832E+00 -0.15187E+00 3383 0.121E+00 0.424E-01
RMM: 2 -0.107524968130E+04 -0.61886E-02 -0.93534E-02 4075 0.326E-01 0.305E-01
RMM: 3 -0.107525040246E+04 -0.72116E-03 -0.21723E-02 4006 0.123E-01 0.130E-01
RMM: 4 -0.107525065743E+04 -0.25497E-03 -0.44700E-03 3614 0.516E-02 0.719E-02
RMM: 5 -0.107525074006E+04 -0.82623E-04 -0.17834E-03 2963 0.250E-02 0.425E-02
RMM: 6 -0.107525077418E+04 -0.34119E-04 -0.10828E-03 2309 0.173E-02 0.165E-02
RMM: 7 -0.107525086960E+04 -0.95420E-04 -0.10498E-03 2101 0.152E-02 0.111E-02
RMM: 8 -0.107525095440E+04 -0.84805E-04 -0.87377E-04 1906 0.108E-02
411 T= 725. E= -.10763021E+04 F= -.10752510E+04 E0= -.10752127E+04 EK= 0.14536E+02 SP= -.16E+02 SK= 0.33E-02
Information: wavefunction orthogonal band 704 0.8830
Information: wavefunction orthogonal band 707 0.8970
Information: wavefunction orthogonal band 709 0.8906
Information: wavefunction orthogonal band 710 0.8942
Information: wavefunction orthogonal band 713 0.8977
Information: wavefunction orthogonal band 714 0.8945
Information: wavefunction orthogonal band 685 0.8954
Information: wavefunction orthogonal band 686 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107532821870E+04 -0.77349E-01 -0.13378E+00 3364 0.113E+00 0.377E-01
RMM: 2 -0.107533403045E+04 -0.58118E-02 -0.78521E-02 3977 0.290E-01 0.274E-01
RMM: 3 -0.107533488683E+04 -0.85638E-03 -0.17819E-02 3728 0.113E-01 0.122E-01
RMM: 4 -0.107533542423E+04 -0.53739E-03 -0.57552E-03 3656 0.519E-02 0.862E-02
RMM: 5 -0.107533531593E+04 0.10829E-03 -0.21745E-03 2872 0.250E-02 0.506E-02
RMM: 6 -0.107533547548E+04 -0.15955E-03 -0.19089E-03 2678 0.177E-02 0.175E-02
RMM: 7 -0.107533560841E+04 -0.13293E-03 -0.14752E-03 1926 0.116E-02 0.124E-02
RMM: 8 -0.107533574870E+04 -0.14028E-03 -0.14904E-03 1948 0.117E-02 0.873E-03
RMM: 9 -0.107533588529E+04 -0.13659E-03 -0.14065E-03 1876 0.118E-02 0.466E-03
RMM: 10 -0.107533602558E+04 -0.14029E-03 -0.14543E-03 1975 0.128E-02 0.200E-03
RMM: 11 -0.107533615696E+04 -0.13138E-03 -0.13554E-03 1853 0.111E-02 0.179E-03
RMM: 12 -0.107533628793E+04 -0.13097E-03 -0.13507E-03 1780 0.117E-02 0.149E-03
RMM: 13 -0.107533641295E+04 -0.12502E-03 -0.13115E-03 1621 0.135E-02 0.121E-03
RMM: 14 -0.107533654059E+04 -0.12764E-03 -0.13551E-03 1701 0.157E-02 0.935E-04
RMM: 15 -0.107533666201E+04 -0.12142E-03 -0.12761E-03 1590 0.147E-02 0.749E-04
RMM: 16 -0.107533678467E+04 -0.12266E-03 -0.13048E-03 1646 0.159E-02 0.610E-04
RMM: 17 -0.107533690292E+04 -0.11825E-03 -0.12586E-03 1574 0.153E-02 0.660E-04
RMM: 18 -0.107533701997E+04 -0.11705E-03 -0.12326E-03 1499 0.145E-02 0.835E-04
RMM: 19 -0.107533713409E+04 -0.11412E-03 -0.12161E-03 1490 0.151E-02 0.128E-03
RMM: 20 -0.107533724729E+04 -0.11320E-03 -0.12023E-03 1481 0.148E-02 0.186E-03
RMM: 21 -0.107533735787E+04 -0.11058E-03 -0.11818E-03 1460 0.150E-02 0.237E-03
RMM: 22 -0.107533746724E+04 -0.10938E-03 -0.11802E-03 1459 0.148E-02 0.290E-03
RMM: 23 -0.107533757159E+04 -0.10435E-03 -0.11521E-03 1478 0.156E-02 0.346E-03
RMM: 24 -0.107533767685E+04 -0.10526E-03 -0.11256E-03 1500 0.153E-02 0.395E-03
RMM: 25 -0.107533777878E+04 -0.10193E-03 -0.10910E-03 1445 0.151E-02 0.450E-03
RMM: 26 -0.107533788010E+04 -0.10132E-03 -0.10849E-03 1471 0.157E-02 0.500E-03
RMM: 27 -0.107533797994E+04 -0.99843E-04 -0.10692E-03 1463 0.158E-02 0.546E-03
RMM: 28 -0.107533807884E+04 -0.98897E-04 -0.10644E-03 1463 0.159E-02 0.595E-03
RMM: 29 -0.107533817484E+04 -0.96002E-04 -0.10272E-03 1426 0.149E-02 0.642E-03
RMM: 30 -0.107533827023E+04 -0.95392E-04 -0.10268E-03 1471 0.155E-02 0.693E-03
RMM: 31 -0.107533836304E+04 -0.92804E-04 -0.99469E-04 1425 0.149E-02
412 T= 731. E= -.10763161E+04 F= -.10753384E+04 E0= -.10753001E+04 EK= 0.14653E+02 SP= -.16E+02 SK= 0.18E-02
Information: wavefunction orthogonal band 670 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107559609724E+04 -0.25783E+00 -0.10193E+00 3363 0.101E+00 0.292E-01
RMM: 2 -0.107560102577E+04 -0.49285E-02 -0.63424E-02 4035 0.263E-01 0.216E-01
RMM: 3 -0.107560187595E+04 -0.85018E-03 -0.13420E-02 3816 0.972E-02 0.139E-01
RMM: 4 -0.107560219858E+04 -0.32263E-03 -0.48134E-03 3420 0.461E-02 0.812E-02
RMM: 5 -0.107560216249E+04 0.36090E-04 -0.20738E-03 2985 0.252E-02 0.371E-02
RMM: 6 -0.107560229719E+04 -0.13471E-03 -0.14500E-03 2178 0.147E-02 0.213E-02
RMM: 7 -0.107560241279E+04 -0.11559E-03 -0.12491E-03 2034 0.128E-02 0.107E-02
RMM: 8 -0.107560252643E+04 -0.11364E-03 -0.11701E-03 1899 0.106E-02 0.440E-03
RMM: 9 -0.107560263603E+04 -0.10960E-03 -0.11170E-03 1837 0.119E-02 0.275E-03
RMM: 10 -0.107560274828E+04 -0.11226E-03 -0.11811E-03 2152 0.157E-02 0.158E-03
RMM: 11 -0.107560285301E+04 -0.10473E-03 -0.10935E-03 1828 0.123E-02 0.130E-03
RMM: 12 -0.107560295397E+04 -0.10095E-03 -0.10544E-03 1800 0.130E-02 0.115E-03
RMM: 13 -0.107560305311E+04 -0.99144E-04 -0.10536E-03 1652 0.144E-02 0.101E-03
RMM: 14 -0.107560315064E+04 -0.97534E-04 -0.10362E-03 1556 0.145E-02 0.996E-04
RMM: 15 -0.107560324534E+04 -0.94699E-04 -0.10110E-03 1551 0.147E-02 0.104E-03
RMM: 16 -0.107560333765E+04 -0.92306E-04 -0.98685E-04 1493 0.145E-02
413 T= 745. E= -.10763461E+04 F= -.10756033E+04 E0= -.10755641E+04 EK= 0.14918E+02 SP= -.16E+02 SK= 0.49E-03
Information: wavefunction orthogonal band 666 0.8937
Information: wavefunction orthogonal band 667 0.8916
Information: wavefunction orthogonal band 669 0.8895
Information: wavefunction orthogonal band 676 0.8886
Information: wavefunction orthogonal band 681 0.8969
Information: wavefunction orthogonal band 682 0.8998
Information: wavefunction orthogonal band 665 0.8867
Information: wavefunction orthogonal band 668 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107567443010E+04 -0.71185E-01 -0.12502E+00 3344 0.109E+00 0.364E-01
RMM: 2 -0.107567988319E+04 -0.54531E-02 -0.81592E-02 4119 0.295E-01 0.275E-01
RMM: 3 -0.107568033953E+04 -0.45634E-03 -0.17850E-02 3938 0.107E-01 0.153E-01
RMM: 4 -0.107568089900E+04 -0.55947E-03 -0.73727E-03 3516 0.540E-02 0.950E-02
RMM: 5 -0.107568080596E+04 0.93043E-04 -0.32084E-03 3087 0.277E-02 0.630E-02
RMM: 6 -0.107568100811E+04 -0.20216E-03 -0.25539E-03 2670 0.177E-02 0.294E-02
RMM: 7 -0.107568122139E+04 -0.21328E-03 -0.22455E-03 2099 0.125E-02 0.143E-02
RMM: 8 -0.107568141428E+04 -0.19289E-03 -0.20823E-03 1944 0.107E-02 0.775E-03
RMM: 9 -0.107568161613E+04 -0.20185E-03 -0.20542E-03 1933 0.121E-02 0.646E-03
RMM: 10 -0.107568182133E+04 -0.20520E-03 -0.21155E-03 2152 0.150E-02 0.260E-03
RMM: 11 -0.107568201489E+04 -0.19356E-03 -0.19594E-03 1751 0.912E-03 0.233E-03
RMM: 12 -0.107568220647E+04 -0.19158E-03 -0.19649E-03 1893 0.126E-02 0.295E-03
RMM: 13 -0.107568239364E+04 -0.18717E-03 -0.19204E-03 1505 0.132E-02 0.450E-03
RMM: 14 -0.107568258207E+04 -0.18842E-03 -0.19740E-03 1681 0.174E-02 0.459E-03
RMM: 15 -0.107568276630E+04 -0.18424E-03 -0.18984E-03 1504 0.145E-02 0.576E-03
RMM: 16 -0.107568294866E+04 -0.18236E-03 -0.18817E-03 1541 0.151E-02 0.673E-03
RMM: 17 -0.107568312929E+04 -0.18063E-03 -0.18576E-03 1532 0.154E-02 0.802E-03
RMM: 18 -0.107568330631E+04 -0.17702E-03 -0.18328E-03 1470 0.155E-02 0.864E-03
RMM: 19 -0.107568348329E+04 -0.17698E-03 -0.18240E-03 1539 0.162E-02 0.101E-02
RMM: 20 -0.107568365878E+04 -0.17549E-03 -0.17961E-03 1577 0.159E-02 0.119E-02
RMM: 21 -0.107568383308E+04 -0.17429E-03 -0.18071E-03 1651 0.166E-02 0.134E-02
RMM: 22 -0.107568400186E+04 -0.16878E-03 -0.17446E-03 1501 0.146E-02 0.144E-02
RMM: 23 -0.107568416868E+04 -0.16682E-03 -0.17360E-03 1506 0.156E-02 0.153E-02
RMM: 24 -0.107568433423E+04 -0.16555E-03 -0.17232E-03 1524 0.158E-02 0.162E-02
RMM: 25 -0.107568449700E+04 -0.16277E-03 -0.16955E-03 1483 0.156E-02 0.171E-02
RMM: 26 -0.107568465748E+04 -0.16049E-03 -0.16735E-03 1492 0.157E-02 0.179E-02
RMM: 27 -0.107568481576E+04 -0.15828E-03 -0.16506E-03 1477 0.158E-02 0.188E-02
RMM: 28 -0.107568497203E+04 -0.15627E-03 -0.16337E-03 1477 0.162E-02 0.197E-02
RMM: 29 -0.107568512634E+04 -0.15431E-03 -0.16150E-03 1489 0.158E-02 0.206E-02
RMM: 30 -0.107568527712E+04 -0.15079E-03 -0.15730E-03 1461 0.152E-02 0.214E-02
RMM: 31 -0.107568542558E+04 -0.14845E-03 -0.15542E-03 1462 0.159E-02 0.222E-02
RMM: 32 -0.107568557173E+04 -0.14616E-03 -0.15281E-03 1439 0.159E-02 0.231E-02
RMM: 33 -0.107568571692E+04 -0.14519E-03 -0.15249E-03 1492 0.162E-02 0.239E-02
RMM: 34 -0.107568585806E+04 -0.14114E-03 -0.14735E-03 1418 0.148E-02 0.247E-02
RMM: 35 -0.107568599633E+04 -0.13827E-03 -0.14464E-03 1411 0.153E-02 0.255E-02
RMM: 36 -0.107568613318E+04 -0.13685E-03 -0.14400E-03 1466 0.159E-02 0.263E-02
RMM: 37 -0.107568626653E+04 -0.13336E-03 -0.14041E-03 1413 0.154E-02 0.271E-02
RMM: 38 -0.107568639687E+04 -0.13034E-03 -0.13732E-03 1406 0.157E-02 0.278E-02
RMM: 39 -0.107568652715E+04 -0.13028E-03 -0.13769E-03 1478 0.165E-02 0.286E-02
RMM: 40 -0.107568665330E+04 -0.12615E-03 -0.13356E-03 1424 0.154E-02 0.293E-02
RMM: 41 -0.107568677697E+04 -0.12367E-03 -0.13063E-03 1420 0.151E-02 0.301E-02
RMM: 42 -0.107568689735E+04 -0.12038E-03 -0.12764E-03 1382 0.154E-02 0.308E-02
RMM: 43 -0.107568701660E+04 -0.11924E-03 -0.12704E-03 1436 0.161E-02 0.315E-02
RMM: 44 -0.107568713390E+04 -0.11731E-03 -0.12517E-03 1428 0.158E-02 0.322E-02
RMM: 45 -0.107568724788E+04 -0.11398E-03 -0.12237E-03 1407 0.153E-02 0.329E-02
RMM: 46 -0.107568736157E+04 -0.11369E-03 -0.12381E-03 1413 0.157E-02 0.335E-02
RMM: 47 -0.107568747328E+04 -0.11171E-03 -0.12491E-03 1411 0.151E-02 0.341E-02
RMM: 48 -0.107568758679E+04 -0.11351E-03 -0.13146E-03 1409 0.153E-02 0.346E-02
RMM: 49 -0.107568767640E+04 -0.89614E-04 -0.11827E-03 1402 0.150E-02 0.352E-02
RMM: 50 -0.107568777804E+04 -0.10164E-03 -0.10817E-03 1364 0.142E-02 0.358E-02
RMM: 51 -0.107568787629E+04 -0.98244E-04 -0.10473E-03 1348 0.146E-02 0.364E-02
RMM: 52 -0.107568797473E+04 -0.98443E-04 -0.10459E-03 1405 0.151E-02 0.372E-02
RMM: 53 -0.107568806877E+04 -0.94043E-04 -0.10046E-03 1347 0.140E-02 0.377E-02
RMM: 54 -0.107568816070E+04 -0.91926E-04 -0.98401E-04 1372 0.144E-02
414 T= 749. E= -.10763437E+04 F= -.10756882E+04 E0= -.10756442E+04 EK= 0.15014E+02 SP= -.16E+02 SK= 0.16E-04
Information: wavefunction orthogonal band 657 0.8762
Information: wavefunction orthogonal band 658 0.8772
Information: wavefunction orthogonal band 659 0.8881
Information: wavefunction orthogonal band 660 0.8884
Information: wavefunction orthogonal band 667 0.8915
Information: wavefunction orthogonal band 669 0.8916
Information: wavefunction orthogonal band 670 0.8996
Information: wavefunction orthogonal band 673 0.8952
Information: wavefunction orthogonal band 675 0.8988
Information: wavefunction orthogonal band 678 0.8968
Information: wavefunction orthogonal band 682 0.8966
Information: wavefunction orthogonal band 654 0.8603
Information: wavefunction orthogonal band 655 0.8803
Information: wavefunction orthogonal band 656 0.8996
Information: wavefunction orthogonal band 657 0.8839
Information: wavefunction orthogonal band 660 0.8990
Information: wavefunction orthogonal band 667 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107567454972E+04 0.13519E-01 -0.13859E+00 3361 0.118E+00 0.388E-01
RMM: 2 -0.107568066934E+04 -0.61196E-02 -0.97945E-02 4170 0.327E-01 0.294E-01
RMM: 3 -0.107568145966E+04 -0.79032E-03 -0.23306E-02 4170 0.122E-01 0.251E-01
RMM: 4 -0.107568107933E+04 0.38034E-03 -0.83939E-03 3456 0.572E-02 0.117E-01
RMM: 5 -0.107568154376E+04 -0.46443E-03 -0.53878E-03 3297 0.331E-02 0.571E-02
RMM: 6 -0.107568183380E+04 -0.29004E-03 -0.33772E-03 2555 0.182E-02 0.367E-02
RMM: 7 -0.107568214534E+04 -0.31155E-03 -0.33562E-03 2369 0.147E-02 0.174E-02
RMM: 8 -0.107568240906E+04 -0.26372E-03 -0.27938E-03 2058 0.119E-02 0.850E-03
RMM: 9 -0.107568269197E+04 -0.28291E-03 -0.28639E-03 1916 0.109E-02 0.693E-03
RMM: 10 -0.107568294205E+04 -0.25008E-03 -0.25461E-03 2016 0.124E-02 0.341E-03
RMM: 11 -0.107568319544E+04 -0.25339E-03 -0.25599E-03 1838 0.929E-03 0.198E-03
RMM: 12 -0.107568341585E+04 -0.22041E-03 -0.22521E-03 1795 0.113E-02 0.194E-03
RMM: 13 -0.107568364084E+04 -0.22499E-03 -0.23053E-03 1553 0.122E-02 0.265E-03
RMM: 14 -0.107568384023E+04 -0.19939E-03 -0.20527E-03 1498 0.134E-02 0.419E-03
RMM: 15 -0.107568404253E+04 -0.20230E-03 -0.20958E-03 1565 0.145E-02 0.463E-03
RMM: 16 -0.107568422320E+04 -0.18067E-03 -0.18690E-03 1552 0.145E-02 0.639E-03
RMM: 17 -0.107568440174E+04 -0.17853E-03 -0.18477E-03 1438 0.136E-02 0.651E-03
RMM: 18 -0.107568456234E+04 -0.16061E-03 -0.16846E-03 1525 0.157E-02 0.713E-03
RMM: 19 -0.107568472467E+04 -0.16233E-03 -0.16901E-03 1501 0.152E-02 0.836E-03
RMM: 20 -0.107568486904E+04 -0.14436E-03 -0.15120E-03 1434 0.146E-02 0.908E-03
RMM: 21 -0.107568501267E+04 -0.14363E-03 -0.15027E-03 1405 0.148E-02 0.990E-03
RMM: 22 -0.107568514303E+04 -0.13036E-03 -0.13822E-03 1506 0.160E-02 0.107E-02
RMM: 23 -0.107568527146E+04 -0.12843E-03 -0.13475E-03 1418 0.141E-02 0.115E-02
RMM: 24 -0.107568538761E+04 -0.11615E-03 -0.12311E-03 1457 0.146E-02 0.121E-02
RMM: 25 -0.107568550166E+04 -0.11405E-03 -0.12094E-03 1424 0.148E-02 0.129E-02
RMM: 26 -0.107568560524E+04 -0.10357E-03 -0.11092E-03 1432 0.155E-02 0.135E-02
RMM: 27 -0.107568570849E+04 -0.10325E-03 -0.11115E-03 1496 0.158E-02 0.141E-02
RMM: 28 -0.107568580194E+04 -0.93452E-04 -0.10040E-03 1436 0.147E-02 0.148E-02
RMM: 29 -0.107568589170E+04 -0.89764E-04 -0.96296E-04 1368 0.146E-02
415 T= 749. E= -.10763394E+04 F= -.10756859E+04 E0= -.10756409E+04 EK= 0.15000E+02 SP= -.16E+02 SK= 0.98E-03
Information: wavefunction orthogonal band 661 0.8980
Information: wavefunction orthogonal band 662 0.8807
Information: wavefunction orthogonal band 665 0.8989
Information: wavefunction orthogonal band 669 0.8818
Information: wavefunction orthogonal band 679 0.8981
Information: wavefunction orthogonal band 680 0.8959
Information: wavefunction orthogonal band 685 0.8959
Information: wavefunction orthogonal band 691 0.8981
Information: wavefunction orthogonal band 658 0.8919
Information: wavefunction orthogonal band 659 0.8708
Information: wavefunction orthogonal band 660 0.8978
Information: wavefunction orthogonal band 662 0.8972
Information: wavefunction orthogonal band 667 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107569024800E+04 -0.44461E-02 -0.12374E+00 3395 0.113E+00 0.342E-01
RMM: 2 -0.107569618479E+04 -0.59368E-02 -0.90937E-02 4198 0.315E-01 0.264E-01
RMM: 3 -0.107569675317E+04 -0.56838E-03 -0.20041E-02 4176 0.118E-01 0.230E-01
RMM: 4 -0.107569656712E+04 0.18604E-03 -0.58026E-03 3587 0.514E-02 0.138E-01
RMM: 5 -0.107569678610E+04 -0.21897E-03 -0.38108E-03 3143 0.349E-02 0.448E-02
RMM: 6 -0.107569698115E+04 -0.19506E-03 -0.21506E-03 2854 0.195E-02 0.331E-02
RMM: 7 -0.107569712226E+04 -0.14110E-03 -0.17587E-03 2077 0.124E-02 0.194E-02
RMM: 8 -0.107569728483E+04 -0.16257E-03 -0.17269E-03 2165 0.128E-02 0.709E-03
RMM: 9 -0.107569744350E+04 -0.15868E-03 -0.16050E-03 1869 0.851E-03 0.496E-03
RMM: 10 -0.107569759360E+04 -0.15009E-03 -0.15079E-03 1801 0.982E-03 0.314E-03
RMM: 11 -0.107569774703E+04 -0.15343E-03 -0.15903E-03 2152 0.155E-02 0.223E-03
RMM: 12 -0.107569789466E+04 -0.14763E-03 -0.15354E-03 1828 0.126E-02 0.182E-03
RMM: 13 -0.107569803677E+04 -0.14211E-03 -0.14660E-03 1534 0.113E-02 0.225E-03
RMM: 14 -0.107569817712E+04 -0.14035E-03 -0.14653E-03 1535 0.148E-02 0.317E-03
RMM: 15 -0.107569831865E+04 -0.14153E-03 -0.14818E-03 1523 0.159E-02 0.360E-03
RMM: 16 -0.107569845891E+04 -0.14027E-03 -0.14749E-03 1537 0.154E-02 0.441E-03
RMM: 17 -0.107569859475E+04 -0.13584E-03 -0.14123E-03 1419 0.138E-02 0.504E-03
RMM: 18 -0.107569872896E+04 -0.13421E-03 -0.14074E-03 1495 0.157E-02 0.570E-03
RMM: 19 -0.107569886397E+04 -0.13501E-03 -0.14266E-03 1548 0.163E-02 0.642E-03
RMM: 20 -0.107569899523E+04 -0.13126E-03 -0.13729E-03 1463 0.142E-02 0.707E-03
RMM: 21 -0.107569912501E+04 -0.12979E-03 -0.13672E-03 1514 0.155E-02 0.771E-03
RMM: 22 -0.107569925431E+04 -0.12930E-03 -0.13632E-03 1530 0.160E-02 0.835E-03
RMM: 23 -0.107569938097E+04 -0.12666E-03 -0.13334E-03 1450 0.153E-02 0.903E-03
RMM: 24 -0.107569950726E+04 -0.12629E-03 -0.13366E-03 1526 0.164E-02 0.962E-03
RMM: 25 -0.107569963242E+04 -0.12516E-03 -0.13242E-03 1528 0.160E-02 0.103E-02
RMM: 26 -0.107569975506E+04 -0.12264E-03 -0.12961E-03 1470 0.151E-02 0.109E-02
RMM: 27 -0.107569987649E+04 -0.12143E-03 -0.12816E-03 1487 0.155E-02 0.115E-02
RMM: 28 -0.107569999745E+04 -0.12096E-03 -0.12785E-03 1494 0.157E-02 0.121E-02
RMM: 29 -0.107570011555E+04 -0.11810E-03 -0.12466E-03 1462 0.147E-02 0.127E-02
RMM: 30 -0.107570023132E+04 -0.11577E-03 -0.12210E-03 1436 0.150E-02 0.133E-02
RMM: 31 -0.107570034702E+04 -0.11570E-03 -0.12298E-03 1485 0.163E-02 0.139E-02
RMM: 32 -0.107570046177E+04 -0.11475E-03 -0.12223E-03 1469 0.161E-02 0.145E-02
RMM: 33 -0.107570057387E+04 -0.11210E-03 -0.11857E-03 1422 0.149E-02 0.151E-02
RMM: 34 -0.107570068461E+04 -0.11073E-03 -0.11783E-03 1452 0.157E-02 0.156E-02
RMM: 35 -0.107570079418E+04 -0.10957E-03 -0.11682E-03 1451 0.158E-02 0.162E-02
RMM: 36 -0.107570090291E+04 -0.10873E-03 -0.11618E-03 1463 0.158E-02 0.168E-02
RMM: 37 -0.107570101081E+04 -0.10790E-03 -0.11486E-03 1454 0.155E-02 0.173E-02
RMM: 38 -0.107570111408E+04 -0.10327E-03 -0.10986E-03 1392 0.147E-02 0.179E-02
RMM: 39 -0.107570121795E+04 -0.10387E-03 -0.11086E-03 1443 0.161E-02 0.184E-02
RMM: 40 -0.107570132073E+04 -0.10277E-03 -0.11018E-03 1456 0.162E-02 0.189E-02
RMM: 41 -0.107570142234E+04 -0.10161E-03 -0.10878E-03 1408 0.151E-02 0.194E-02
RMM: 42 -0.107570152121E+04 -0.98879E-04 -0.10549E-03 1408 0.149E-02 0.199E-02
RMM: 43 -0.107570161966E+04 -0.98449E-04 -0.10549E-03 1441 0.153E-02 0.204E-02
RMM: 44 -0.107570171572E+04 -0.96058E-04 -0.10269E-03 1375 0.147E-02 0.208E-02
RMM: 45 -0.107570181103E+04 -0.95311E-04 -0.10232E-03 1421 0.151E-02 0.212E-02
RMM: 46 -0.107570190363E+04 -0.92600E-04 -0.99590E-04 1415 0.148E-02
416 T= 747. E= -.10763523E+04 F= -.10757019E+04 E0= -.10756585E+04 EK= 0.14964E+02 SP= -.16E+02 SK= 0.34E-02
Information: wavefunction orthogonal band 663 0.8767
Information: wavefunction orthogonal band 658 0.8819
Information: wavefunction orthogonal band 660 0.8873
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107557956333E+04 0.12225E+00 -0.13375E+00 3379 0.116E+00 0.354E-01
RMM: 2 -0.107558629161E+04 -0.67283E-02 -0.90763E-02 4119 0.313E-01 0.270E-01
RMM: 3 -0.107558744782E+04 -0.11562E-02 -0.20013E-02 4110 0.114E-01 0.193E-01
RMM: 4 -0.107558766628E+04 -0.21845E-03 -0.61621E-03 3551 0.529E-02 0.118E-01
RMM: 5 -0.107558746538E+04 0.20089E-03 -0.26202E-03 3156 0.311E-02 0.456E-02
RMM: 6 -0.107558757918E+04 -0.11380E-03 -0.14792E-03 2497 0.171E-02 0.278E-02
RMM: 7 -0.107558768405E+04 -0.10488E-03 -0.12247E-03 2088 0.120E-02 0.148E-02
RMM: 8 -0.107558778920E+04 -0.10514E-03 -0.11175E-03 1991 0.105E-02 0.580E-03
RMM: 9 -0.107558789261E+04 -0.10342E-03 -0.10564E-03 1835 0.103E-02 0.360E-03
RMM: 10 -0.107558799777E+04 -0.10516E-03 -0.11017E-03 1966 0.137E-02 0.178E-03
RMM: 11 -0.107558809652E+04 -0.98751E-04 -0.10411E-03 1933 0.130E-02 0.119E-03
RMM: 12 -0.107558819476E+04 -0.98239E-04 -0.10477E-03 1790 0.134E-02 0.126E-03
RMM: 13 -0.107558828964E+04 -0.94878E-04 -0.10151E-03 1561 0.137E-02 0.150E-03
RMM: 14 -0.107558838432E+04 -0.94683E-04 -0.10198E-03 1481 0.150E-02 0.225E-03
RMM: 15 -0.107558847988E+04 -0.95557E-04 -0.10208E-03 1495 0.149E-02 0.257E-03
RMM: 16 -0.107558857345E+04 -0.93564E-04 -0.99619E-04 1436 0.135E-02
417 T= 738. E= -.10763451E+04 F= -.10755886E+04 E0= -.10755478E+04 EK= 0.14795E+02 SP= -.16E+02 SK= 0.66E-02
Information: wavefunction orthogonal band 657 0.8307
Information: wavefunction orthogonal band 658 0.8556
Information: wavefunction orthogonal band 659 0.8732
Information: wavefunction orthogonal band 660 0.8817
Information: wavefunction orthogonal band 661 0.8938
Information: wavefunction orthogonal band 662 0.8772
Information: wavefunction orthogonal band 663 0.8643
Information: wavefunction orthogonal band 671 0.8927
Information: wavefunction orthogonal band 654 0.8479
Information: wavefunction orthogonal band 655 0.8265
Information: wavefunction orthogonal band 656 0.8708
Information: wavefunction orthogonal band 657 0.8686
Information: wavefunction orthogonal band 666 0.8945
Information: wavefunction orthogonal band 778 0.8957
Information: wavefunction orthogonal band 779 0.8834
Information: wavefunction orthogonal band 780 0.8682
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107542592513E+04 0.16255E+00 -0.17398E+00 3392 0.127E+00 0.452E-01
RMM: 2 -0.107543236619E+04 -0.64411E-02 -0.10863E-01 4097 0.344E-01 0.330E-01
RMM: 3 -0.107543316327E+04 -0.79708E-03 -0.25209E-02 4076 0.127E-01 0.160E-01
RMM: 4 -0.107543396730E+04 -0.80403E-03 -0.81562E-03 3728 0.594E-02 0.114E-01
RMM: 5 -0.107543365072E+04 0.31658E-03 -0.31306E-03 3038 0.285E-02 0.649E-02
RMM: 6 -0.107543385882E+04 -0.20810E-03 -0.26407E-03 2831 0.212E-02 0.189E-02
RMM: 7 -0.107543402820E+04 -0.16937E-03 -0.19682E-03 2078 0.137E-02 0.110E-02
RMM: 8 -0.107543420854E+04 -0.18034E-03 -0.18582E-03 2041 0.124E-02 0.101E-02
RMM: 9 -0.107543438049E+04 -0.17195E-03 -0.17377E-03 1851 0.897E-03 0.600E-03
RMM: 10 -0.107543454091E+04 -0.16042E-03 -0.16343E-03 1795 0.967E-03 0.238E-03
RMM: 11 -0.107543469768E+04 -0.15677E-03 -0.16155E-03 1943 0.121E-02 0.188E-03
RMM: 12 -0.107543484833E+04 -0.15065E-03 -0.15655E-03 1897 0.131E-02 0.156E-03
RMM: 13 -0.107543499315E+04 -0.14482E-03 -0.15020E-03 1617 0.127E-02 0.124E-03
RMM: 14 -0.107543513325E+04 -0.14010E-03 -0.14800E-03 1640 0.156E-02 0.124E-03
RMM: 15 -0.107543527085E+04 -0.13760E-03 -0.14428E-03 1564 0.151E-02 0.152E-03
RMM: 16 -0.107543540453E+04 -0.13368E-03 -0.14041E-03 1566 0.156E-02 0.268E-03
RMM: 17 -0.107543553522E+04 -0.13069E-03 -0.13727E-03 1531 0.153E-02 0.244E-03
RMM: 18 -0.107543566203E+04 -0.12681E-03 -0.13391E-03 1574 0.158E-02 0.206E-03
RMM: 19 -0.107543578765E+04 -0.12563E-03 -0.13293E-03 1561 0.157E-02 0.207E-03
RMM: 20 -0.107543590894E+04 -0.12129E-03 -0.12781E-03 1484 0.142E-02 0.248E-03
RMM: 21 -0.107543602863E+04 -0.11969E-03 -0.12585E-03 1484 0.139E-02 0.296E-03
RMM: 22 -0.107543614350E+04 -0.11487E-03 -0.12089E-03 1448 0.139E-02 0.355E-03
RMM: 23 -0.107543625780E+04 -0.11429E-03 -0.12109E-03 1462 0.149E-02 0.416E-03
RMM: 24 -0.107543636956E+04 -0.11176E-03 -0.11879E-03 1462 0.150E-02 0.469E-03
RMM: 25 -0.107543647914E+04 -0.10958E-03 -0.11692E-03 1489 0.153E-02 0.521E-03
RMM: 26 -0.107543658715E+04 -0.10801E-03 -0.11481E-03 1463 0.151E-02 0.576E-03
RMM: 27 -0.107543669303E+04 -0.10589E-03 -0.11284E-03 1447 0.151E-02 0.628E-03
RMM: 28 -0.107543679725E+04 -0.10422E-03 -0.11163E-03 1500 0.158E-02 0.679E-03
RMM: 29 -0.107543689898E+04 -0.10173E-03 -0.10850E-03 1442 0.156E-02 0.733E-03
RMM: 30 -0.107543700167E+04 -0.10269E-03 -0.11019E-03 1504 0.163E-02 0.781E-03
RMM: 31 -0.107543710097E+04 -0.99293E-04 -0.10550E-03 1404 0.148E-02 0.835E-03
RMM: 32 -0.107543719977E+04 -0.98798E-04 -0.10615E-03 1473 0.160E-02 0.885E-03
RMM: 33 -0.107543729743E+04 -0.97663E-04 -0.10457E-03 1455 0.156E-02 0.937E-03
RMM: 34 -0.107543739379E+04 -0.96364E-04 -0.10346E-03 1469 0.155E-02 0.989E-03
RMM: 35 -0.107543748867E+04 -0.94880E-04 -0.10183E-03 1437 0.153E-02 0.104E-02
RMM: 36 -0.107543758187E+04 -0.93196E-04 -0.99974E-04 1422 0.156E-02
418 T= 728. E= -.10763234E+04 F= -.10754376E+04 E0= -.10753983E+04 EK= 0.14586E+02 SP= -.15E+02 SK= 0.99E-02
Information: wavefunction orthogonal band 661 0.8911
Information: wavefunction orthogonal band 654 0.8819
Information: wavefunction orthogonal band 655 0.8928
Information: wavefunction orthogonal band 776 0.8841
Information: wavefunction orthogonal band 777 0.8904
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107550997513E+04 -0.72486E-01 -0.16663E+00 3338 0.126E+00 0.436E-01
RMM: 2 -0.107551654289E+04 -0.65678E-02 -0.10548E-01 4118 0.340E-01 0.325E-01
RMM: 3 -0.107551739328E+04 -0.85039E-03 -0.22975E-02 4060 0.127E-01 0.196E-01
RMM: 4 -0.107551782578E+04 -0.43249E-03 -0.85273E-03 3725 0.634E-02 0.121E-01
RMM: 5 -0.107551751707E+04 0.30871E-03 -0.25557E-03 3151 0.304E-02 0.672E-02
RMM: 6 -0.107551767044E+04 -0.15337E-03 -0.18581E-03 2848 0.193E-02 0.324E-02
RMM: 7 -0.107551776919E+04 -0.98745E-04 -0.14761E-03 2190 0.132E-02 0.150E-02
RMM: 8 -0.107551788389E+04 -0.11470E-03 -0.12701E-03 2001 0.111E-02 0.917E-03
RMM: 9 -0.107551801102E+04 -0.12713E-03 -0.12977E-03 2018 0.113E-02 0.552E-03
RMM: 10 -0.107551812520E+04 -0.11418E-03 -0.11885E-03 1879 0.109E-02 0.234E-03
RMM: 11 -0.107551823869E+04 -0.11349E-03 -0.11757E-03 1873 0.106E-02 0.200E-03
RMM: 12 -0.107551834351E+04 -0.10482E-03 -0.10954E-03 1824 0.114E-02 0.211E-03
RMM: 13 -0.107551844788E+04 -0.10437E-03 -0.11034E-03 1608 0.129E-02 0.236E-03
RMM: 14 -0.107551854702E+04 -0.99147E-04 -0.10638E-03 1555 0.146E-02 0.331E-03
RMM: 15 -0.107551864618E+04 -0.99157E-04 -0.10639E-03 1579 0.149E-02 0.331E-03
RMM: 16 -0.107551873916E+04 -0.92983E-04 -0.10048E-03 1512 0.146E-02 0.394E-03
RMM: 17 -0.107551883391E+04 -0.94745E-04 -0.10338E-03 1483 0.152E-02 0.472E-03
RMM: 18 -0.107551891899E+04 -0.85082E-04 -0.97009E-04 1535 0.157E-02
419 T= 727. E= -.10763422E+04 F= -.10755189E+04 E0= -.10754795E+04 EK= 0.14557E+02 SP= -.15E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 661 0.8974
Information: wavefunction orthogonal band 672 0.8973
Information: wavefunction orthogonal band 771 0.8925
Information: wavefunction orthogonal band 772 0.8961
Information: wavefunction orthogonal band 774 0.8894
Information: wavefunction orthogonal band 776 0.8848
Information: wavefunction orthogonal band 777 0.8731
Information: wavefunction orthogonal band 775 0.8626
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107564895189E+04 -0.13012E+00 -0.16333E+00 3367 0.123E+00 0.466E-01
RMM: 2 -0.107565507133E+04 -0.61194E-02 -0.10178E-01 4097 0.321E-01 0.345E-01
RMM: 3 -0.107565552055E+04 -0.44921E-03 -0.24183E-02 3913 0.121E-01 0.152E-01
RMM: 4 -0.107565616486E+04 -0.64432E-03 -0.73562E-03 3610 0.550E-02 0.940E-02
RMM: 5 -0.107565621086E+04 -0.46002E-04 -0.29814E-03 2849 0.256E-02 0.721E-02
RMM: 6 -0.107565636638E+04 -0.15552E-03 -0.24391E-03 2782 0.207E-02 0.212E-02
RMM: 7 -0.107565653327E+04 -0.16689E-03 -0.19319E-03 1999 0.131E-02 0.131E-02
RMM: 8 -0.107565669421E+04 -0.16094E-03 -0.17017E-03 2037 0.123E-02 0.109E-02
RMM: 9 -0.107565686115E+04 -0.16694E-03 -0.17054E-03 1905 0.111E-02 0.784E-03
RMM: 10 -0.107565700849E+04 -0.14734E-03 -0.15289E-03 1958 0.115E-02 0.275E-03
RMM: 11 -0.107565715705E+04 -0.14857E-03 -0.15228E-03 1863 0.110E-02 0.227E-03
RMM: 12 -0.107565728872E+04 -0.13167E-03 -0.13725E-03 1920 0.124E-02 0.231E-03
RMM: 13 -0.107565742087E+04 -0.13214E-03 -0.13786E-03 1601 0.127E-02 0.320E-03
RMM: 14 -0.107565754096E+04 -0.12010E-03 -0.12723E-03 1587 0.151E-02 0.305E-03
RMM: 15 -0.107565766218E+04 -0.12121E-03 -0.12864E-03 1606 0.159E-02 0.375E-03
RMM: 16 -0.107565777145E+04 -0.10928E-03 -0.11680E-03 1575 0.156E-02 0.423E-03
RMM: 17 -0.107565788138E+04 -0.10992E-03 -0.11767E-03 1541 0.157E-02 0.467E-03
RMM: 18 -0.107565798231E+04 -0.10093E-03 -0.11001E-03 1597 0.164E-02 0.489E-03
RMM: 19 -0.107565808248E+04 -0.10017E-03 -0.11095E-03 1526 0.159E-02 0.530E-03
RMM: 20 -0.107565817245E+04 -0.89977E-04 -0.10076E-03 1531 0.152E-02 0.591E-03
RMM: 21 -0.107565826257E+04 -0.90117E-04 -0.96552E-04 1440 0.140E-02
420 T= 727. E= -.10763629E+04 F= -.10756583E+04 E0= -.10756180E+04 EK= 0.14571E+02 SP= -.15E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 658 0.8972
Information: wavefunction orthogonal band 660 0.8857
Information: wavefunction orthogonal band 653 0.8814
Information: wavefunction orthogonal band 773 0.8925
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107556026162E+04 0.97911E-01 -0.14785E+00 3348 0.121E+00 0.391E-01
RMM: 2 -0.107556742597E+04 -0.71644E-02 -0.96837E-02 4083 0.325E-01 0.291E-01
RMM: 3 -0.107556863354E+04 -0.12076E-02 -0.21744E-02 3961 0.120E-01 0.171E-01
RMM: 4 -0.107556905061E+04 -0.41707E-03 -0.62094E-03 3540 0.555E-02 0.777E-02
RMM: 5 -0.107556903458E+04 0.16034E-04 -0.27148E-03 3137 0.283E-02 0.460E-02
RMM: 6 -0.107556912446E+04 -0.89888E-04 -0.15233E-03 2300 0.163E-02 0.212E-02
RMM: 7 -0.107556927067E+04 -0.14620E-03 -0.15613E-03 2152 0.134E-02 0.111E-02
RMM: 8 -0.107556938442E+04 -0.11375E-03 -0.12313E-03 1897 0.974E-03 0.571E-03
RMM: 9 -0.107556950992E+04 -0.12550E-03 -0.12976E-03 1885 0.122E-02 0.329E-03
RMM: 10 -0.107556962899E+04 -0.11907E-03 -0.12993E-03 2329 0.186E-02 0.182E-03
RMM: 11 -0.107556974832E+04 -0.11933E-03 -0.12406E-03 1834 0.114E-02 0.169E-03
RMM: 12 -0.107556985314E+04 -0.10482E-03 -0.11019E-03 1808 0.125E-02 0.209E-03
RMM: 13 -0.107556996349E+04 -0.11035E-03 -0.11735E-03 1620 0.145E-02 0.276E-03
RMM: 14 -0.107557006607E+04 -0.10257E-03 -0.11063E-03 1647 0.156E-02 0.326E-03
RMM: 15 -0.107557016966E+04 -0.10359E-03 -0.11029E-03 1501 0.139E-02 0.396E-03
RMM: 16 -0.107557026520E+04 -0.95536E-04 -0.10252E-03 1542 0.149E-02 0.449E-03
RMM: 17 -0.107557036297E+04 -0.97770E-04 -0.10468E-03 1530 0.146E-02 0.518E-03
RMM: 18 -0.107557045150E+04 -0.88537E-04 -0.95413E-04 1463 0.146E-02
421 T= 717. E= -.10763574E+04 F= -.10755705E+04 E0= -.10755303E+04 EK= 0.14373E+02 SP= -.15E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 770 0.8942
Information: wavefunction orthogonal band 774 0.8944
Information: wavefunction orthogonal band 775 0.8884
Information: wavefunction orthogonal band 770 0.8589
Information: wavefunction orthogonal band 771 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107531189341E+04 0.25847E+00 -0.16646E+00 3371 0.130E+00 0.397E-01
RMM: 2 -0.107531952089E+04 -0.76275E-02 -0.10635E-01 4113 0.357E-01 0.291E-01
RMM: 3 -0.107532072647E+04 -0.12056E-02 -0.22009E-02 4066 0.127E-01 0.174E-01
RMM: 4 -0.107532125519E+04 -0.52871E-03 -0.72113E-03 3709 0.601E-02 0.105E-01
RMM: 5 -0.107532096840E+04 0.28679E-03 -0.23454E-03 3112 0.292E-02 0.479E-02
RMM: 6 -0.107532108588E+04 -0.11748E-03 -0.16380E-03 2604 0.178E-02 0.205E-02
RMM: 7 -0.107532120299E+04 -0.11711E-03 -0.12999E-03 2050 0.122E-02 0.120E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 8 -0.107532131329E+04 -0.11030E-03 -0.11901E-03 1949 0.107E-02 0.688E-03
RMM: 9 -0.107532142353E+04 -0.11024E-03 -0.11478E-03 1946 0.123E-02 0.314E-03
RMM: 10 -0.107532153580E+04 -0.11228E-03 -0.12005E-03 2142 0.153E-02 0.209E-03
RMM: 11 -0.107532163937E+04 -0.10357E-03 -0.10767E-03 1853 0.107E-02 0.171E-03
RMM: 12 -0.107532174043E+04 -0.10106E-03 -0.10627E-03 1847 0.122E-02 0.146E-03
RMM: 13 -0.107532183740E+04 -0.96971E-04 -0.10273E-03 1597 0.130E-02 0.125E-03
RMM: 14 -0.107532193300E+04 -0.95602E-04 -0.10286E-03 1669 0.151E-02 0.853E-04
RMM: 15 -0.107532202591E+04 -0.92912E-04 -0.99653E-04 1562 0.143E-02
422 T= 701. E= -.10763185E+04 F= -.10753220E+04 E0= -.10752833E+04 EK= 0.14043E+02 SP= -.15E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 769 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107535077099E+04 -0.28838E-01 -0.17357E+00 3358 0.131E+00 0.439E-01
RMM: 2 -0.107535760641E+04 -0.68354E-02 -0.10618E-01 4121 0.351E-01 0.322E-01
RMM: 3 -0.107535831919E+04 -0.71278E-03 -0.21774E-02 3982 0.128E-01 0.168E-01
RMM: 4 -0.107535872348E+04 -0.40429E-03 -0.62086E-03 3725 0.595E-02 0.808E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 5 -0.107535866792E+04 0.55566E-04 -0.18998E-03 3025 0.269E-02 0.585E-02
RMM: 6 -0.107535870514E+04 -0.37223E-04 -0.11667E-03 2568 0.181E-02 0.211E-02
RMM: 7 -0.107535879573E+04 -0.90589E-04 -0.94352E-04 2075 0.126E-02
423 T= 697. E= -.10763201E+04 F= -.10753588E+04 E0= -.10753219E+04 EK= 0.13960E+02 SP= -.15E+02 SK= 0.20E-01
Information: wavefunction orthogonal band 659 0.8997
Information: wavefunction orthogonal band 660 0.8989
Information: wavefunction orthogonal band 665 0.8994
Information: wavefunction orthogonal band 671 0.8959
Information: wavefunction orthogonal band 675 0.9000
Information: wavefunction orthogonal band 684 0.8995
Information: wavefunction orthogonal band 693 0.8987
Information: wavefunction orthogonal band 694 0.8932
Information: wavefunction orthogonal band 695 0.8991
Information: wavefunction orthogonal band 705 0.8963
Information: wavefunction orthogonal band 766 0.8989
Information: wavefunction orthogonal band 768 0.8959
Information: wavefunction orthogonal band 769 0.8744
Information: wavefunction orthogonal band 770 0.8592
Information: wavefunction orthogonal band 654 0.8871
Information: wavefunction orthogonal band 765 0.8900
Information: wavefunction orthogonal band 766 0.8934
Information: wavefunction orthogonal band 767 0.8910
Information: wavefunction orthogonal band 769 0.8855
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107562375502E+04 -0.26505E+00 -0.97291E-01 3437 0.102E+00 0.289E-01
RMM: 2 -0.107562820962E+04 -0.44546E-02 -0.59839E-02 3995 0.264E-01 0.204E-01
RMM: 3 -0.107562926660E+04 -0.10570E-02 -0.14203E-02 3866 0.102E-01 0.126E-01
RMM: 4 -0.107562962017E+04 -0.35357E-03 -0.46157E-03 3627 0.464E-02 0.852E-02
RMM: 5 -0.107562958269E+04 0.37486E-04 -0.20040E-03 2890 0.241E-02 0.393E-02
RMM: 6 -0.107562972055E+04 -0.13786E-03 -0.15007E-03 2332 0.156E-02 0.162E-02
RMM: 7 -0.107562983310E+04 -0.11255E-03 -0.12496E-03 2073 0.129E-02 0.102E-02
RMM: 8 -0.107562994664E+04 -0.11353E-03 -0.11865E-03 1997 0.120E-02 0.566E-03
RMM: 9 -0.107563005727E+04 -0.11063E-03 -0.11537E-03 1991 0.126E-02 0.362E-03
RMM: 10 -0.107563016135E+04 -0.10408E-03 -0.10688E-03 1902 0.106E-02 0.202E-03
RMM: 11 -0.107563025831E+04 -0.96956E-04 -0.10228E-03 1929 0.129E-02 0.165E-03
RMM: 12 -0.107563035339E+04 -0.95082E-04 -0.10131E-03 1932 0.142E-02 0.904E-04
RMM: 13 -0.107563044332E+04 -0.89933E-04 -0.97373E-04 1712 0.149E-02
424 T= 703. E= -.10763541E+04 F= -.10756304E+04 E0= -.10755946E+04 EK= 0.14083E+02 SP= -.15E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 661 0.8991
Information: wavefunction orthogonal band 662 0.8984
Information: wavefunction orthogonal band 663 0.8948
Information: wavefunction orthogonal band 664 0.8950
Information: wavefunction orthogonal band 665 0.8994
Information: wavefunction orthogonal band 672 0.8982
Information: wavefunction orthogonal band 673 0.8988
Information: wavefunction orthogonal band 678 0.8969
Information: wavefunction orthogonal band 681 0.8986
Information: wavefunction orthogonal band 682 0.8920
Information: wavefunction orthogonal band 686 0.8964
Information: wavefunction orthogonal band 691 0.8976
Information: wavefunction orthogonal band 693 0.8992
Information: wavefunction orthogonal band 702 0.8959
Information: wavefunction orthogonal band 762 0.8896
Information: wavefunction orthogonal band 765 0.8995
Information: wavefunction orthogonal band 766 0.8688
Information: wavefunction orthogonal band 767 0.8317
Information: wavefunction orthogonal band 654 0.8854
Information: wavefunction orthogonal band 655 0.8885
Information: wavefunction orthogonal band 685 0.8995
Information: wavefunction orthogonal band 710 0.8988
Information: wavefunction orthogonal band 711 0.8921
Information: wavefunction orthogonal band 762 0.8726
Information: wavefunction orthogonal band 763 0.8715
Information: wavefunction orthogonal band 764 0.8622
Information: wavefunction orthogonal band 765 0.8935
Information: wavefunction orthogonal band 766 0.8484
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107568165423E+04 -0.51301E-01 -0.10952E+00 3384 0.103E+00 0.341E-01
RMM: 2 -0.107568645732E+04 -0.48031E-02 -0.66181E-02 4008 0.267E-01 0.246E-01
RMM: 3 -0.107568700900E+04 -0.55168E-03 -0.14655E-02 3731 0.101E-01 0.109E-01
RMM: 4 -0.107568745007E+04 -0.44108E-03 -0.49626E-03 3614 0.468E-02 0.698E-02
RMM: 5 -0.107568748332E+04 -0.33251E-04 -0.19950E-03 2614 0.218E-02 0.525E-02
RMM: 6 -0.107568761446E+04 -0.13114E-03 -0.17225E-03 2628 0.170E-02 0.140E-02
RMM: 7 -0.107568773541E+04 -0.12095E-03 -0.13151E-03 1942 0.115E-02 0.947E-03
RMM: 8 -0.107568785769E+04 -0.12228E-03 -0.13033E-03 1895 0.116E-02 0.706E-03
RMM: 9 -0.107568797532E+04 -0.11764E-03 -0.12298E-03 1916 0.129E-02 0.378E-03
RMM: 10 -0.107568809541E+04 -0.12009E-03 -0.12587E-03 1955 0.126E-02 0.186E-03
RMM: 11 -0.107568820422E+04 -0.10881E-03 -0.11290E-03 1847 0.115E-02 0.180E-03
RMM: 12 -0.107568831623E+04 -0.11201E-03 -0.11819E-03 1894 0.135E-02 0.221E-03
RMM: 13 -0.107568841784E+04 -0.10161E-03 -0.10660E-03 1594 0.128E-02 0.368E-03
RMM: 14 -0.107568852364E+04 -0.10580E-03 -0.11421E-03 1662 0.156E-02 0.304E-03
RMM: 15 -0.107568861981E+04 -0.96176E-04 -0.10280E-03 1547 0.143E-02 0.264E-03
RMM: 16 -0.107568871884E+04 -0.99023E-04 -0.10695E-03 1643 0.162E-02 0.255E-03
RMM: 17 -0.107568881228E+04 -0.93444E-04 -0.10052E-03 1543 0.155E-02 0.295E-03
RMM: 18 -0.107568890755E+04 -0.95271E-04 -0.10249E-03 1560 0.159E-02 0.360E-03
RMM: 19 -0.107568899650E+04 -0.88952E-04 -0.95456E-04 1481 0.148E-02
425 T= 700. E= -.10763493E+04 F= -.10756890E+04 E0= -.10756520E+04 EK= 0.14031E+02 SP= -.15E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 757 0.8754
Information: wavefunction orthogonal band 759 0.8908
Information: wavefunction orthogonal band 761 0.8962
Information: wavefunction orthogonal band 652 0.8994
Information: wavefunction orthogonal band 667 0.8994
Information: wavefunction orthogonal band 668 0.8892
Information: wavefunction orthogonal band 670 0.8968
Information: wavefunction orthogonal band 679 0.8962
Information: wavefunction orthogonal band 681 0.8999
Information: wavefunction orthogonal band 759 0.8880
Information: wavefunction orthogonal band 761 0.8879
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107558318522E+04 0.10572E+00 -0.13779E+00 3326 0.115E+00 0.376E-01
RMM: 2 -0.107558853404E+04 -0.53488E-02 -0.84260E-02 4071 0.308E-01 0.281E-01
RMM: 3 -0.107558879468E+04 -0.26064E-03 -0.17749E-02 3883 0.110E-01 0.134E-01
RMM: 4 -0.107558904541E+04 -0.25073E-03 -0.44587E-03 3569 0.476E-02 0.682E-02
RMM: 5 -0.107558911986E+04 -0.74454E-04 -0.15927E-03 2831 0.227E-02 0.429E-02
RMM: 6 -0.107558918691E+04 -0.67052E-04 -0.11016E-03 2402 0.164E-02 0.183E-02
RMM: 7 -0.107558925972E+04 -0.72806E-04 -0.92790E-04 2097 0.135E-02
426 T= 691. E= -.10763283E+04 F= -.10755893E+04 E0= -.10755514E+04 EK= 0.13839E+02 SP= -.15E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 658 0.8916
Information: wavefunction orthogonal band 671 0.8989
Information: wavefunction orthogonal band 697 0.8974
Information: wavefunction orthogonal band 705 0.8932
Information: wavefunction orthogonal band 723 0.8919
Information: wavefunction orthogonal band 727 0.8929
Information: wavefunction orthogonal band 728 0.8994
Information: wavefunction orthogonal band 735 0.8864
Information: wavefunction orthogonal band 757 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107560885395E+04 -0.19667E-01 -0.11803E+00 3347 0.112E+00 0.299E-01
RMM: 2 -0.107561486910E+04 -0.60152E-02 -0.77299E-02 4047 0.304E-01 0.232E-01
RMM: 3 -0.107561580430E+04 -0.93520E-03 -0.15875E-02 3877 0.111E-01 0.145E-01
RMM: 4 -0.107561612242E+04 -0.31812E-03 -0.53910E-03 3419 0.528E-02 0.570E-02
RMM: 5 -0.107561627477E+04 -0.15235E-03 -0.26363E-03 3140 0.269E-02 0.447E-02
RMM: 6 -0.107561638528E+04 -0.11051E-03 -0.17816E-03 2144 0.158E-02 0.243E-02
RMM: 7 -0.107561654514E+04 -0.15986E-03 -0.17172E-03 2145 0.153E-02 0.904E-03
RMM: 8 -0.107561669164E+04 -0.14650E-03 -0.15155E-03 1860 0.973E-03 0.607E-03
RMM: 9 -0.107561682926E+04 -0.13762E-03 -0.14026E-03 1768 0.111E-02 0.478E-03
RMM: 10 -0.107561697093E+04 -0.14167E-03 -0.15048E-03 2272 0.190E-02 0.252E-03
RMM: 11 -0.107561710209E+04 -0.13117E-03 -0.13573E-03 1843 0.126E-02 0.182E-03
RMM: 12 -0.107561723041E+04 -0.12832E-03 -0.13483E-03 2018 0.141E-02 0.223E-03
RMM: 13 -0.107561735171E+04 -0.12130E-03 -0.12697E-03 1733 0.124E-02 0.290E-03
RMM: 14 -0.107561746801E+04 -0.11629E-03 -0.12136E-03 1547 0.132E-02 0.279E-03
RMM: 15 -0.107561758171E+04 -0.11370E-03 -0.12330E-03 1699 0.172E-02 0.271E-03
RMM: 16 -0.107561769197E+04 -0.11026E-03 -0.11822E-03 1677 0.160E-02 0.265E-03
RMM: 17 -0.107561779905E+04 -0.10707E-03 -0.11526E-03 1695 0.164E-02 0.285E-03
RMM: 18 -0.107561790171E+04 -0.10266E-03 -0.10933E-03 1492 0.148E-02 0.326E-03
RMM: 19 -0.107561800292E+04 -0.10121E-03 -0.10947E-03 1606 0.169E-02 0.381E-03
RMM: 20 -0.107561810128E+04 -0.98368E-04 -0.10537E-03 1503 0.155E-02 0.426E-03
RMM: 21 -0.107561819728E+04 -0.95997E-04 -0.10360E-03 1561 0.161E-02 0.473E-03
RMM: 22 -0.107561828992E+04 -0.92643E-04 -0.99536E-04 1487 0.149E-02
427 T= 686. E= -.10763401E+04 F= -.10756183E+04 E0= -.10755786E+04 EK= 0.13750E+02 SP= -.14E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 757 0.8931
Information: wavefunction orthogonal band 656 0.8690
Information: wavefunction orthogonal band 657 0.8956
Information: wavefunction orthogonal band 658 0.8985
Information: wavefunction orthogonal band 659 0.8966
Information: wavefunction orthogonal band 660 0.8951
Information: wavefunction orthogonal band 662 0.8992
Information: wavefunction orthogonal band 709 0.8948
Information: wavefunction orthogonal band 713 0.8954
Information: wavefunction orthogonal band 726 0.8779
Information: wavefunction orthogonal band 734 0.8909
Information: wavefunction orthogonal band 750 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107566619630E+04 -0.47999E-01 -0.11734E+00 3377 0.109E+00 0.332E-01
RMM: 2 -0.107567181071E+04 -0.56144E-02 -0.73356E-02 3990 0.282E-01 0.250E-01
RMM: 3 -0.107567260777E+04 -0.79706E-03 -0.15530E-02 3702 0.104E-01 0.134E-01
RMM: 4 -0.107567314706E+04 -0.53929E-03 -0.56506E-03 3524 0.494E-02 0.730E-02
RMM: 5 -0.107567314581E+04 0.12438E-05 -0.24247E-03 2928 0.238E-02 0.494E-02
RMM: 6 -0.107567327712E+04 -0.13131E-03 -0.18267E-03 2563 0.166E-02 0.139E-02
RMM: 7 -0.107567342546E+04 -0.14833E-03 -0.15702E-03 1925 0.118E-02 0.749E-03
RMM: 8 -0.107567356496E+04 -0.13950E-03 -0.14340E-03 1862 0.105E-02 0.623E-03
RMM: 9 -0.107567370341E+04 -0.13845E-03 -0.14253E-03 1869 0.114E-02 0.391E-03
RMM: 10 -0.107567383528E+04 -0.13187E-03 -0.13692E-03 1956 0.122E-02 0.157E-03
RMM: 11 -0.107567396176E+04 -0.12647E-03 -0.13170E-03 1797 0.119E-02 0.160E-03
RMM: 12 -0.107567408408E+04 -0.12233E-03 -0.12911E-03 1879 0.140E-02 0.196E-03
RMM: 13 -0.107567420190E+04 -0.11782E-03 -0.12349E-03 1581 0.125E-02 0.286E-03
RMM: 14 -0.107567431502E+04 -0.11311E-03 -0.12103E-03 1588 0.153E-02 0.301E-03
RMM: 15 -0.107567442605E+04 -0.11104E-03 -0.11932E-03 1561 0.162E-02 0.347E-03
RMM: 16 -0.107567453270E+04 -0.10665E-03 -0.11519E-03 1584 0.166E-02 0.382E-03
RMM: 17 -0.107567463802E+04 -0.10532E-03 -0.11309E-03 1572 0.164E-02 0.446E-03
RMM: 18 -0.107567473857E+04 -0.10055E-03 -0.10732E-03 1475 0.151E-02 0.505E-03
RMM: 19 -0.107567483648E+04 -0.97907E-04 -0.10555E-03 1512 0.160E-02 0.542E-03
RMM: 20 -0.107567493089E+04 -0.94410E-04 -0.10223E-03 1483 0.159E-02 0.600E-03
RMM: 21 -0.107567502291E+04 -0.92020E-04 -0.99726E-04 1511 0.158E-02
428 T= 683. E= -.10763596E+04 F= -.10756750E+04 E0= -.10756335E+04 EK= 0.13690E+02 SP= -.14E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 657 0.8722
Information: wavefunction orthogonal band 658 0.8850
Information: wavefunction orthogonal band 659 0.8900
Information: wavefunction orthogonal band 660 0.8943
Information: wavefunction orthogonal band 661 0.8995
Information: wavefunction orthogonal band 662 0.8858
Information: wavefunction orthogonal band 664 0.8987
Information: wavefunction orthogonal band 666 0.8909
Information: wavefunction orthogonal band 667 0.8973
Information: wavefunction orthogonal band 668 0.8867
Information: wavefunction orthogonal band 669 0.8744
Information: wavefunction orthogonal band 670 0.8888
Information: wavefunction orthogonal band 671 0.8632
Information: wavefunction orthogonal band 672 0.8719
Information: wavefunction orthogonal band 673 0.8884
Information: wavefunction orthogonal band 674 0.8860
Information: wavefunction orthogonal band 675 0.8888
Information: wavefunction orthogonal band 676 0.8962
Information: wavefunction orthogonal band 677 0.8893
Information: wavefunction orthogonal band 678 0.8951
Information: wavefunction orthogonal band 679 0.8908
Information: wavefunction orthogonal band 681 0.8875
Information: wavefunction orthogonal band 682 0.8846
Information: wavefunction orthogonal band 684 0.8789
Information: wavefunction orthogonal band 685 0.8993
Information: wavefunction orthogonal band 686 0.8929
Information: wavefunction orthogonal band 687 0.8810
Information: wavefunction orthogonal band 688 0.8813
Information: wavefunction orthogonal band 689 0.8685
Information: wavefunction orthogonal band 690 0.8778
Information: wavefunction orthogonal band 691 0.8809
Information: wavefunction orthogonal band 692 0.8826
Information: wavefunction orthogonal band 694 0.8842
Information: wavefunction orthogonal band 695 0.8829
Information: wavefunction orthogonal band 696 0.8864
Information: wavefunction orthogonal band 697 0.8941
Information: wavefunction orthogonal band 698 0.8885
Information: wavefunction orthogonal band 700 0.8681
Information: wavefunction orthogonal band 701 0.8884
Information: wavefunction orthogonal band 702 0.8822
Information: wavefunction orthogonal band 703 0.8598
Information: wavefunction orthogonal band 704 0.8972
Information: wavefunction orthogonal band 707 0.8749
Information: wavefunction orthogonal band 708 0.8994
Information: wavefunction orthogonal band 709 0.8955
Information: wavefunction orthogonal band 711 0.8996
Information: wavefunction orthogonal band 714 0.8977
Information: wavefunction orthogonal band 655 0.8793
Information: wavefunction orthogonal band 656 0.8988
Information: wavefunction orthogonal band 657 0.8978
Information: wavefunction orthogonal band 663 0.8995
Information: wavefunction orthogonal band 675 0.8950
Information: wavefunction orthogonal band 676 0.8972
Information: wavefunction orthogonal band 677 0.8996
Information: wavefunction orthogonal band 681 0.8966
Information: wavefunction orthogonal band 682 0.8920
Information: wavefunction orthogonal band 684 0.8899
Information: wavefunction orthogonal band 685 0.8967
Information: wavefunction orthogonal band 687 0.8987
Information: wavefunction orthogonal band 688 0.8945
Information: wavefunction orthogonal band 689 0.8846
Information: wavefunction orthogonal band 692 0.8874
Information: wavefunction orthogonal band 693 0.8807
Information: wavefunction orthogonal band 694 0.8996
Information: wavefunction orthogonal band 695 0.8859
Information: wavefunction orthogonal band 696 0.8899
Information: wavefunction orthogonal band 705 0.8986
Information: wavefunction orthogonal band 708 0.8935
Information: wavefunction orthogonal band 709 0.8837
Information: wavefunction orthogonal band 711 0.8981
Information: wavefunction orthogonal band 716 0.8975
Information: wavefunction orthogonal band 719 0.8896
Information: wavefunction orthogonal band 725 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107555226802E+04 0.12266E+00 -0.14001E+00 3290 0.115E+00 0.371E-01
RMM: 2 -0.107555890803E+04 -0.66400E-02 -0.92963E-02 4074 0.312E-01 0.289E-01
RMM: 3 -0.107555968132E+04 -0.77329E-03 -0.19632E-02 3905 0.113E-01 0.170E-01
RMM: 4 -0.107556027717E+04 -0.59585E-03 -0.69057E-03 3591 0.552E-02 0.946E-02
RMM: 5 -0.107556004083E+04 0.23634E-03 -0.25232E-03 2995 0.274E-02 0.536E-02
RMM: 6 -0.107556016275E+04 -0.12192E-03 -0.18494E-03 2700 0.174E-02 0.222E-02
RMM: 7 -0.107556029706E+04 -0.13431E-03 -0.14431E-03 2010 0.122E-02 0.108E-02
RMM: 8 -0.107556042359E+04 -0.12653E-03 -0.13641E-03 1939 0.110E-02 0.701E-03
RMM: 9 -0.107556054571E+04 -0.12213E-03 -0.12642E-03 1839 0.114E-02 0.448E-03
RMM: 10 -0.107556067179E+04 -0.12608E-03 -0.13441E-03 2175 0.154E-02 0.252E-03
RMM: 11 -0.107556078403E+04 -0.11224E-03 -0.11620E-03 1800 0.105E-02 0.179E-03
RMM: 12 -0.107556089577E+04 -0.11175E-03 -0.11840E-03 1990 0.136E-02 0.208E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 98
RMM: 13 -0.107556099867E+04 -0.10290E-03 -0.10912E-03 1582 0.124E-02 0.277E-03
RMM: 14 -0.107556110141E+04 -0.10273E-03 -0.11056E-03 1610 0.154E-02 0.287E-03
RMM: 15 -0.107556120013E+04 -0.98727E-04 -0.10756E-03 1603 0.157E-02 0.293E-03
RMM: 16 -0.107556129322E+04 -0.93088E-04 -0.10257E-03 1569 0.152E-02 0.256E-03
RMM: 17 -0.107556138337E+04 -0.90151E-04 -0.98159E-04 1623 0.154E-02
429 T= 674. E= -.10763535E+04 F= -.10755614E+04 E0= -.10755204E+04 EK= 0.13496E+02 SP= -.14E+02 SK= 0.99E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107537215024E+04 0.18914E+00 -0.16030E+00 3303 0.123E+00 0.439E-01
RMM: 2 -0.107537868728E+04 -0.65370E-02 -0.10540E-01 4109 0.337E-01 0.326E-01
RMM: 3 -0.107537928869E+04 -0.60140E-03 -0.22691E-02 4014 0.124E-01 0.168E-01
RMM: 4 -0.107537999047E+04 -0.70178E-03 -0.78248E-03 3696 0.591E-02 0.104E-01
RMM: 5 -0.107537974073E+04 0.24973E-03 -0.27358E-03 3038 0.278E-02 0.651E-02
RMM: 6 -0.107537986868E+04 -0.12795E-03 -0.21511E-03 2813 0.200E-02 0.251E-02
RMM: 7 -0.107538001400E+04 -0.14532E-03 -0.16024E-03 2017 0.128E-02 0.113E-02
RMM: 8 -0.107538016098E+04 -0.14698E-03 -0.15510E-03 1980 0.118E-02 0.824E-03
RMM: 9 -0.107538030269E+04 -0.14171E-03 -0.14350E-03 1830 0.885E-03 0.499E-03
RMM: 10 -0.107538043880E+04 -0.13611E-03 -0.13969E-03 1784 0.941E-03 0.224E-03
RMM: 11 -0.107538056773E+04 -0.12893E-03 -0.13403E-03 1820 0.113E-02 0.183E-03
RMM: 12 -0.107538069482E+04 -0.12709E-03 -0.13297E-03 1788 0.120E-02 0.192E-03
RMM: 13 -0.107538081397E+04 -0.11915E-03 -0.12518E-03 1550 0.118E-02 0.229E-03
RMM: 14 -0.107538093102E+04 -0.11705E-03 -0.12436E-03 1514 0.143E-02 0.336E-03
RMM: 15 -0.107538104310E+04 -0.11207E-03 -0.12136E-03 1582 0.163E-02 0.327E-03
RMM: 16 -0.107538115408E+04 -0.11098E-03 -0.11835E-03 1496 0.156E-02 0.376E-03
RMM: 17 -0.107538125936E+04 -0.10528E-03 -0.11211E-03 1447 0.154E-02 0.441E-03
RMM: 18 -0.107538136376E+04 -0.10440E-03 -0.11208E-03 1523 0.164E-02 0.476E-03
RMM: 19 -0.107538146322E+04 -0.99459E-04 -0.10663E-03 1448 0.152E-02 0.524E-03
RMM: 20 -0.107538156176E+04 -0.98534E-04 -0.10569E-03 1490 0.152E-02 0.580E-03
RMM: 21 -0.107538165419E+04 -0.92431E-04 -0.98871E-04 1415 0.142E-02
430 T= 662. E= -.10763382E+04 F= -.10753817E+04 E0= -.10753424E+04 EK= 0.13259E+02 SP= -.14E+02 SK= 0.62E-02
Information: wavefunction orthogonal band 658 0.8998
Information: wavefunction orthogonal band 660 0.8956
Information: wavefunction orthogonal band 661 0.8997
Information: wavefunction orthogonal band 662 0.8990
Information: wavefunction orthogonal band 663 0.8896
Information: wavefunction orthogonal band 665 0.8903
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107534770490E+04 0.33857E-01 -0.15943E+00 3292 0.122E+00 0.405E-01
RMM: 2 -0.107535361227E+04 -0.59074E-02 -0.98132E-02 4080 0.332E-01 0.306E-01
RMM: 3 -0.107535412477E+04 -0.51250E-03 -0.19838E-02 3922 0.121E-01 0.167E-01
RMM: 4 -0.107535466032E+04 -0.53555E-03 -0.76074E-03 3639 0.594E-02 0.114E-01
RMM: 5 -0.107535425274E+04 0.40759E-03 -0.20841E-03 3031 0.282E-02 0.632E-02
RMM: 6 -0.107535439496E+04 -0.14222E-03 -0.18064E-03 2830 0.202E-02 0.219E-02
RMM: 7 -0.107535448690E+04 -0.91941E-04 -0.11992E-03 2057 0.125E-02 0.137E-02
RMM: 8 -0.107535459116E+04 -0.10426E-03 -0.11545E-03 1954 0.112E-02 0.981E-03
RMM: 9 -0.107535469443E+04 -0.10327E-03 -0.10597E-03 1863 0.938E-03 0.671E-03
RMM: 10 -0.107535479609E+04 -0.10166E-03 -0.10563E-03 1851 0.983E-03 0.225E-03
RMM: 11 -0.107535489155E+04 -0.95462E-04 -0.99437E-04 1811 0.102E-02
431 T= 658. E= -.10763268E+04 F= -.10753549E+04 E0= -.10753174E+04 EK= 0.13192E+02 SP= -.14E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 657 0.8806
Information: wavefunction orthogonal band 654 0.8610
Information: wavefunction orthogonal band 655 0.8506
Information: wavefunction orthogonal band 656 0.8711
Information: wavefunction orthogonal band 657 0.8931
Information: wavefunction orthogonal band 658 0.8965
Information: wavefunction orthogonal band 659 0.8966
Information: wavefunction orthogonal band 679 0.8930
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107555332560E+04 -0.19853E+00 -0.16735E+00 3262 0.126E+00 0.466E-01
RMM: 2 -0.107555968648E+04 -0.63609E-02 -0.10364E-01 4096 0.330E-01 0.344E-01
RMM: 3 -0.107556010774E+04 -0.42126E-03 -0.22282E-02 3884 0.123E-01 0.158E-01
RMM: 4 -0.107556084002E+04 -0.73228E-03 -0.81999E-03 3680 0.593E-02 0.976E-02
RMM: 5 -0.107556069429E+04 0.14572E-03 -0.25915E-03 2911 0.268E-02 0.649E-02
RMM: 6 -0.107556088551E+04 -0.19121E-03 -0.26705E-03 2791 0.216E-02 0.226E-02
RMM: 7 -0.107556102121E+04 -0.13570E-03 -0.16942E-03 2020 0.133E-02 0.122E-02
RMM: 8 -0.107556118670E+04 -0.16549E-03 -0.17473E-03 1999 0.118E-02 0.960E-03
RMM: 9 -0.107556133433E+04 -0.14763E-03 -0.15075E-03 1856 0.979E-03 0.822E-03
RMM: 10 -0.107556148616E+04 -0.15183E-03 -0.15636E-03 1838 0.989E-03 0.254E-03
RMM: 11 -0.107556162154E+04 -0.13538E-03 -0.13960E-03 1862 0.105E-02 0.194E-03
RMM: 12 -0.107556176011E+04 -0.13857E-03 -0.14351E-03 1801 0.110E-02 0.172E-03
RMM: 13 -0.107556188331E+04 -0.12320E-03 -0.12942E-03 1634 0.125E-02 0.212E-03
RMM: 14 -0.107556201072E+04 -0.12740E-03 -0.13474E-03 1559 0.139E-02 0.296E-03
RMM: 15 -0.107556212330E+04 -0.11258E-03 -0.11973E-03 1486 0.141E-02 0.331E-03
RMM: 16 -0.107556224123E+04 -0.11793E-03 -0.12504E-03 1580 0.162E-02 0.438E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 17 -0.107556234809E+04 -0.10686E-03 -0.11439E-03 1554 0.159E-02 0.405E-03
RMM: 18 -0.107556245607E+04 -0.10798E-03 -0.11546E-03 1577 0.156E-02 0.362E-03
RMM: 19 -0.107556255462E+04 -0.98557E-04 -0.10598E-03 1524 0.155E-02 0.333E-03
RMM: 20 -0.107556265492E+04 -0.10029E-03 -0.10802E-03 1533 0.159E-02 0.353E-03
RMM: 21 -0.107556274744E+04 -0.92523E-04 -0.10096E-03 1508 0.155E-02 0.399E-03
RMM: 22 -0.107556283888E+04 -0.91443E-04 -0.99136E-04 1470 0.144E-02
432 T= 666. E= -.10763522E+04 F= -.10755628E+04 E0= -.10755264E+04 EK= 0.13344E+02 SP= -.14E+02 SK= 0.83E-03
Information: wavefunction orthogonal band 657 0.8988
Information: wavefunction orthogonal band 659 0.8911
Information: wavefunction orthogonal band 666 0.8937
Information: wavefunction orthogonal band 694 0.8959
Information: wavefunction orthogonal band 696 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107566670578E+04 -0.10396E+00 -0.11867E+00 3253 0.112E+00 0.318E-01
RMM: 2 -0.107567264928E+04 -0.59435E-02 -0.79170E-02 4106 0.308E-01 0.233E-01
RMM: 3 -0.107567378864E+04 -0.11394E-02 -0.16347E-02 3866 0.108E-01 0.153E-01
RMM: 4 -0.107567389005E+04 -0.10142E-03 -0.38424E-03 3416 0.479E-02 0.465E-02
RMM: 5 -0.107567402443E+04 -0.13438E-03 -0.16369E-03 2967 0.239E-02 0.306E-02
RMM: 6 -0.107567406472E+04 -0.40285E-04 -0.84490E-04 2042 0.140E-02
433 T= 670. E= -.10763599E+04 F= -.10756741E+04 E0= -.10756383E+04 EK= 0.13433E+02 SP= -.14E+02 SK= 0.67E-04
Information: wavefunction orthogonal band 660 0.8877
Information: wavefunction orthogonal band 661 0.8931
Information: wavefunction orthogonal band 663 0.8976
Information: wavefunction orthogonal band 664 0.8945
Information: wavefunction orthogonal band 666 0.8993
Information: wavefunction orthogonal band 668 0.8875
Information: wavefunction orthogonal band 673 0.8961
Information: wavefunction orthogonal band 700 0.8957
Information: wavefunction orthogonal band 704 0.8918
Information: wavefunction orthogonal band 706 0.8770
Information: wavefunction orthogonal band 708 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107558716735E+04 0.86857E-01 -0.15258E+00 3336 0.127E+00 0.396E-01
RMM: 2 -0.107559434526E+04 -0.71779E-02 -0.10226E-01 4084 0.353E-01 0.285E-01
RMM: 3 -0.107559544395E+04 -0.10987E-02 -0.21984E-02 4152 0.129E-01 0.163E-01
RMM: 4 -0.107559590920E+04 -0.46525E-03 -0.66390E-03 3838 0.585E-02 0.934E-02
RMM: 5 -0.107559577785E+04 0.13135E-03 -0.25245E-03 3036 0.276E-02 0.494E-02
RMM: 6 -0.107559590728E+04 -0.12943E-03 -0.18062E-03 2548 0.184E-02 0.243E-02
RMM: 7 -0.107559603144E+04 -0.12415E-03 -0.15100E-03 2043 0.128E-02 0.128E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 8 -0.107559616086E+04 -0.12942E-03 -0.13698E-03 1961 0.115E-02 0.708E-03
RMM: 9 -0.107559629079E+04 -0.12993E-03 -0.13414E-03 1927 0.128E-02 0.319E-03
RMM: 10 -0.107559641797E+04 -0.12718E-03 -0.13456E-03 2084 0.153E-02 0.206E-03
RMM: 11 -0.107559653870E+04 -0.12073E-03 -0.12417E-03 1838 0.113E-02 0.184E-03
RMM: 12 -0.107559665286E+04 -0.11416E-03 -0.12020E-03 1922 0.129E-02 0.184E-03
RMM: 13 -0.107559676274E+04 -0.10989E-03 -0.11563E-03 1762 0.128E-02 0.180E-03
RMM: 14 -0.107559686855E+04 -0.10580E-03 -0.11249E-03 1632 0.142E-02 0.214E-03
RMM: 15 -0.107559697047E+04 -0.10192E-03 -0.10859E-03 1551 0.144E-02 0.290E-03
RMM: 16 -0.107559706851E+04 -0.98041E-04 -0.10547E-03 1611 0.158E-02 0.260E-03
RMM: 17 -0.107559716453E+04 -0.96025E-04 -0.10376E-03 1722 0.165E-02 0.184E-03
RMM: 18 -0.107559725899E+04 -0.94457E-04 -0.10218E-03 1818 0.169E-02 0.156E-03
RMM: 19 -0.107559735003E+04 -0.91045E-04 -0.98104E-04 1577 0.153E-02
434 T= 668. E= -.10763305E+04 F= -.10755974E+04 E0= -.10755612E+04 EK= 0.13387E+02 SP= -.14E+02 SK= 0.14E-03
Information: wavefunction orthogonal band 692 0.8994
Information: wavefunction orthogonal band 695 0.8891
Information: wavefunction orthogonal band 701 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107570203252E+04 -0.10477E+00 -0.15146E+00 3401 0.122E+00 0.414E-01
RMM: 2 -0.107570801685E+04 -0.59843E-02 -0.90847E-02 4051 0.320E-01 0.295E-01
RMM: 3 -0.107570890365E+04 -0.88679E-03 -0.19816E-02 3935 0.119E-01 0.148E-01
RMM: 4 -0.107570953213E+04 -0.62848E-03 -0.66095E-03 3795 0.562E-02 0.103E-01
RMM: 5 -0.107570923441E+04 0.29772E-03 -0.20970E-03 2856 0.257E-02 0.563E-02
RMM: 6 -0.107570935809E+04 -0.12368E-03 -0.17612E-03 2681 0.183E-02 0.194E-02
RMM: 7 -0.107570946509E+04 -0.10700E-03 -0.12645E-03 2032 0.126E-02 0.123E-02
RMM: 8 -0.107570957699E+04 -0.11190E-03 -0.12272E-03 2010 0.129E-02 0.808E-03
RMM: 9 -0.107570968833E+04 -0.11134E-03 -0.11555E-03 1880 0.112E-02 0.623E-03
RMM: 10 -0.107570979832E+04 -0.10999E-03 -0.11612E-03 1972 0.121E-02 0.279E-03
RMM: 11 -0.107570990054E+04 -0.10222E-03 -0.10678E-03 1805 0.109E-02 0.186E-03
RMM: 12 -0.107571000218E+04 -0.10163E-03 -0.10781E-03 1912 0.128E-02 0.185E-03
RMM: 13 -0.107571009754E+04 -0.95359E-04 -0.10060E-03 1643 0.123E-02 0.170E-03
RMM: 14 -0.107571019279E+04 -0.95250E-04 -0.10328E-03 1645 0.156E-02 0.192E-03
RMM: 15 -0.107571028516E+04 -0.92377E-04 -0.10051E-03 1600 0.159E-02 0.271E-03
RMM: 16 -0.107571037363E+04 -0.88469E-04 -0.95842E-04 1560 0.153E-02
435 T= 674. E= -.10763348E+04 F= -.10757104E+04 E0= -.10756722E+04 EK= 0.13513E+02 SP= -.14E+02 SK= 0.93E-03
Information: wavefunction orthogonal band 690 0.8796
Information: wavefunction orthogonal band 695 0.8716
Information: wavefunction orthogonal band 720 0.8920
Information: wavefunction orthogonal band 728 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107597959225E+04 -0.26931E+00 -0.86029E-01 3423 0.972E-01 0.235E-01
RMM: 2 -0.107598427374E+04 -0.46815E-02 -0.57791E-02 4073 0.262E-01 0.177E-01
RMM: 3 -0.107598528760E+04 -0.10139E-02 -0.12268E-02 3932 0.942E-02 0.136E-01
RMM: 4 -0.107598559398E+04 -0.30639E-03 -0.43435E-03 3586 0.422E-02 0.917E-02
RMM: 5 -0.107598558577E+04 0.82148E-05 -0.21618E-03 3031 0.245E-02 0.249E-02
RMM: 6 -0.107598571994E+04 -0.13417E-03 -0.15041E-03 2127 0.143E-02 0.152E-02
RMM: 7 -0.107598584012E+04 -0.12018E-03 -0.13162E-03 1923 0.101E-02 0.961E-03
RMM: 8 -0.107598595639E+04 -0.11627E-03 -0.12259E-03 2004 0.112E-02 0.346E-03
RMM: 9 -0.107598607110E+04 -0.11471E-03 -0.11890E-03 1858 0.107E-02 0.252E-03
RMM: 10 -0.107598617596E+04 -0.10486E-03 -0.11032E-03 1892 0.117E-02 0.192E-03
RMM: 11 -0.107598627873E+04 -0.10277E-03 -0.10886E-03 1949 0.129E-02 0.121E-03
RMM: 12 -0.107598637255E+04 -0.93821E-04 -0.10056E-03 1913 0.137E-02 0.881E-04
RMM: 13 -0.107598646505E+04 -0.92501E-04 -0.98969E-04 1687 0.144E-02
436 T= 688. E= -.10763644E+04 F= -.10759865E+04 E0= -.10759473E+04 EK= 0.13791E+02 SP= -.14E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 658 0.8969
Information: wavefunction orthogonal band 659 0.8990
Information: wavefunction orthogonal band 660 0.8991
Information: wavefunction orthogonal band 671 0.8984
Information: wavefunction orthogonal band 688 0.8894
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107607492923E+04 -0.88557E-01 -0.11439E+00 3337 0.106E+00 0.333E-01
RMM: 2 -0.107608032228E+04 -0.53930E-02 -0.74312E-02 4096 0.287E-01 0.250E-01
RMM: 3 -0.107608087877E+04 -0.55649E-03 -0.15298E-02 3928 0.101E-01 0.143E-01
RMM: 4 -0.107608120013E+04 -0.32136E-03 -0.57096E-03 3484 0.473E-02 0.598E-02
RMM: 5 -0.107608136888E+04 -0.16875E-03 -0.27174E-03 2857 0.235E-02 0.470E-02
RMM: 6 -0.107608150375E+04 -0.13487E-03 -0.19546E-03 2299 0.158E-02 0.215E-02
RMM: 7 -0.107608168367E+04 -0.17992E-03 -0.18602E-03 2175 0.145E-02 0.104E-02
RMM: 8 -0.107608184089E+04 -0.15722E-03 -0.16553E-03 1919 0.104E-02 0.677E-03
RMM: 9 -0.107608199469E+04 -0.15380E-03 -0.15836E-03 1817 0.113E-02 0.488E-03
RMM: 10 -0.107608214534E+04 -0.15065E-03 -0.15819E-03 2140 0.153E-02 0.255E-03
RMM: 11 -0.107608228902E+04 -0.14368E-03 -0.14945E-03 1876 0.126E-02 0.180E-03
RMM: 12 -0.107608242553E+04 -0.13651E-03 -0.14220E-03 1866 0.129E-02 0.234E-03
RMM: 13 -0.107608255559E+04 -0.13006E-03 -0.13636E-03 1573 0.133E-02 0.296E-03
RMM: 14 -0.107608268185E+04 -0.12626E-03 -0.13418E-03 1592 0.157E-02 0.356E-03
RMM: 15 -0.107608280454E+04 -0.12269E-03 -0.13040E-03 1571 0.160E-02 0.409E-03
RMM: 16 -0.107608292207E+04 -0.11753E-03 -0.12505E-03 1553 0.156E-02 0.465E-03
RMM: 17 -0.107608303593E+04 -0.11386E-03 -0.12120E-03 1556 0.156E-02 0.518E-03
RMM: 18 -0.107608314361E+04 -0.10769E-03 -0.11497E-03 1482 0.154E-02 0.575E-03
RMM: 19 -0.107608324911E+04 -0.10550E-03 -0.11348E-03 1561 0.165E-02 0.623E-03
RMM: 20 -0.107608335080E+04 -0.10168E-03 -0.10917E-03 1523 0.157E-02 0.669E-03
RMM: 21 -0.107608344679E+04 -0.95989E-04 -0.10315E-03 1491 0.151E-02 0.714E-03
RMM: 22 -0.107608353885E+04 -0.92062E-04 -0.99401E-04 1465 0.153E-02
437 T= 696. E= -.10763554E+04 F= -.10760835E+04 E0= -.10760462E+04 EK= 0.13936E+02 SP= -.14E+02 SK= 0.25E-02
Information: wavefunction orthogonal band 676 0.8857
Information: wavefunction orthogonal band 682 0.8891
Information: wavefunction orthogonal band 694 0.8968
Information: wavefunction orthogonal band 654 0.8678
Information: wavefunction orthogonal band 655 0.8843
Information: wavefunction orthogonal band 656 0.8946
Information: wavefunction orthogonal band 657 0.8938
Information: wavefunction orthogonal band 658 0.8981
Information: wavefunction orthogonal band 659 0.8999
Information: wavefunction orthogonal band 674 0.8980
Information: wavefunction orthogonal band 676 0.8914
Information: wavefunction orthogonal band 680 0.8936
Information: wavefunction orthogonal band 684 0.9000
Information: wavefunction orthogonal band 685 0.8909
Information: wavefunction orthogonal band 693 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107609585979E+04 -0.12413E-01 -0.13527E+00 3327 0.116E+00 0.353E-01
RMM: 2 -0.107610176058E+04 -0.59008E-02 -0.87650E-02 4119 0.317E-01 0.268E-01
RMM: 3 -0.107610241385E+04 -0.65327E-03 -0.18282E-02 4056 0.111E-01 0.171E-01
RMM: 4 -0.107610268851E+04 -0.27466E-03 -0.54438E-03 3649 0.524E-02 0.916E-02
RMM: 5 -0.107610250825E+04 0.18027E-03 -0.18273E-03 2990 0.264E-02 0.541E-02
RMM: 6 -0.107610251846E+04 -0.10216E-04 -0.85502E-04 2399 0.161E-02
438 T= 699. E= -.10763447E+04 F= -.10761025E+04 E0= -.10760680E+04 EK= 0.14009E+02 SP= -.14E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 658 0.8951
Information: wavefunction orthogonal band 660 0.8962
Information: wavefunction orthogonal band 661 0.8933
Information: wavefunction orthogonal band 662 0.8868
Information: wavefunction orthogonal band 663 0.8942
Information: wavefunction orthogonal band 666 0.8970
Information: wavefunction orthogonal band 667 0.8944
Information: wavefunction orthogonal band 668 0.8961
Information: wavefunction orthogonal band 670 0.8886
Information: wavefunction orthogonal band 677 0.8765
Information: wavefunction orthogonal band 680 0.8992
Information: wavefunction orthogonal band 683 0.8711
Information: wavefunction orthogonal band 685 0.8950
Information: wavefunction orthogonal band 687 0.8984
Information: wavefunction orthogonal band 688 0.8874
Information: wavefunction orthogonal band 689 0.8817
Information: wavefunction orthogonal band 691 0.8972
Information: wavefunction orthogonal band 692 0.8616
Information: wavefunction orthogonal band 693 0.8742
Information: wavefunction orthogonal band 694 0.8922
Information: wavefunction orthogonal band 695 0.8977
Information: wavefunction orthogonal band 696 0.8885
Information: wavefunction orthogonal band 697 0.8837
Information: wavefunction orthogonal band 698 0.8884
Information: wavefunction orthogonal band 700 0.8581
Information: wavefunction orthogonal band 701 0.8888
Information: wavefunction orthogonal band 703 0.8924
Information: wavefunction orthogonal band 704 0.8847
Information: wavefunction orthogonal band 705 0.8798
Information: wavefunction orthogonal band 707 0.8517
Information: wavefunction orthogonal band 664 0.8967
Information: wavefunction orthogonal band 667 0.8985
Information: wavefunction orthogonal band 668 0.8923
Information: wavefunction orthogonal band 669 0.8869
Information: wavefunction orthogonal band 670 0.8945
Information: wavefunction orthogonal band 672 0.8939
Information: wavefunction orthogonal band 673 0.8938
Information: wavefunction orthogonal band 674 0.8991
Information: wavefunction orthogonal band 675 0.8951
Information: wavefunction orthogonal band 676 0.8978
Information: wavefunction orthogonal band 677 0.8955
Information: wavefunction orthogonal band 678 0.8922
Information: wavefunction orthogonal band 679 0.8874
Information: wavefunction orthogonal band 682 0.8999
Information: wavefunction orthogonal band 684 0.8973
Information: wavefunction orthogonal band 686 0.8979
Information: wavefunction orthogonal band 687 0.8863
Information: wavefunction orthogonal band 688 0.8989
Information: wavefunction orthogonal band 690 0.8785
Information: wavefunction orthogonal band 697 0.8702
Information: wavefunction orthogonal band 701 0.8869
Information: wavefunction orthogonal band 705 0.8853
Information: wavefunction orthogonal band 706 0.8502
Information: wavefunction orthogonal band 707 0.8992
Information: wavefunction orthogonal band 708 0.8780
Information: wavefunction orthogonal band 709 0.8949
Information: wavefunction orthogonal band 710 0.8936
Information: wavefunction orthogonal band 711 0.8831
Information: wavefunction orthogonal band 712 0.8894
Information: wavefunction orthogonal band 713 0.8965
Information: wavefunction orthogonal band 717 0.8957
Information: wavefunction orthogonal band 722 0.8877
Information: wavefunction orthogonal band 724 0.8989
Information: wavefunction orthogonal band 725 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107618362635E+04 -0.81118E-01 -0.11065E+00 3452 0.107E+00 0.293E-01
RMM: 2 -0.107618923208E+04 -0.56057E-02 -0.72921E-02 4079 0.289E-01 0.219E-01
RMM: 3 -0.107619040439E+04 -0.11723E-02 -0.16526E-02 4000 0.110E-01 0.171E-01
RMM: 4 -0.107619051496E+04 -0.11057E-03 -0.51026E-03 3655 0.491E-02 0.106E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 5 -0.107619056851E+04 -0.53548E-04 -0.23823E-03 3063 0.265E-02 0.406E-02
RMM: 6 -0.107619070547E+04 -0.13697E-03 -0.15974E-03 2422 0.158E-02 0.259E-02
RMM: 7 -0.107619080918E+04 -0.10371E-03 -0.12976E-03 1976 0.111E-02 0.140E-02
RMM: 8 -0.107619092934E+04 -0.12016E-03 -0.12671E-03 2092 0.131E-02 0.482E-03
RMM: 9 -0.107619105035E+04 -0.12101E-03 -0.12468E-03 1914 0.120E-02 0.370E-03
RMM: 10 -0.107619116057E+04 -0.11022E-03 -0.11270E-03 1815 0.102E-02 0.246E-03
RMM: 11 -0.107619126908E+04 -0.10851E-03 -0.11232E-03 1957 0.134E-02 0.105E-03
RMM: 12 -0.107619137374E+04 -0.10466E-03 -0.11211E-03 1884 0.145E-02 0.131E-03
RMM: 13 -0.107619147181E+04 -0.98063E-04 -0.10442E-03 1621 0.129E-02 0.183E-03
RMM: 14 -0.107619156868E+04 -0.96877E-04 -0.10550E-03 1649 0.158E-02 0.267E-03
RMM: 15 -0.107619166200E+04 -0.93315E-04 -0.10222E-03 1570 0.158E-02 0.329E-03
RMM: 16 -0.107619175285E+04 -0.90854E-04 -0.98182E-04 1529 0.158E-02
439 T= 705. E= -.10763638E+04 F= -.10761918E+04 E0= -.10761590E+04 EK= 0.14125E+02 SP= -.14E+02 SK= 0.29E-02
Information: wavefunction orthogonal band 657 0.8853
Information: wavefunction orthogonal band 658 0.8897
Information: wavefunction orthogonal band 659 0.8868
Information: wavefunction orthogonal band 660 0.8985
Information: wavefunction orthogonal band 662 0.8955
Information: wavefunction orthogonal band 664 0.8930
Information: wavefunction orthogonal band 654 0.8683
Information: wavefunction orthogonal band 655 0.8811
Information: wavefunction orthogonal band 656 0.8842
Information: wavefunction orthogonal band 657 0.8844
Information: wavefunction orthogonal band 658 0.8882
Information: wavefunction orthogonal band 659 0.8986
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107612873848E+04 0.62924E-01 -0.11634E+00 3461 0.106E+00 0.332E-01
RMM: 2 -0.107613459293E+04 -0.58545E-02 -0.76967E-02 4018 0.284E-01 0.246E-01
RMM: 3 -0.107613560611E+04 -0.10132E-02 -0.16283E-02 3823 0.107E-01 0.171E-01
RMM: 4 -0.107613574592E+04 -0.13981E-03 -0.61691E-03 3576 0.517E-02 0.962E-02
RMM: 5 -0.107613574562E+04 0.30408E-06 -0.23644E-03 3018 0.248E-02 0.437E-02
RMM: 6 -0.107613590451E+04 -0.15889E-03 -0.17892E-03 2349 0.153E-02 0.255E-02
RMM: 7 -0.107613602429E+04 -0.11978E-03 -0.15070E-03 1949 0.117E-02 0.955E-03
RMM: 8 -0.107613616353E+04 -0.13923E-03 -0.14590E-03 1993 0.126E-02 0.476E-03
RMM: 9 -0.107613630158E+04 -0.13805E-03 -0.14285E-03 1914 0.120E-02 0.269E-03
RMM: 10 -0.107613643233E+04 -0.13076E-03 -0.13491E-03 1804 0.106E-02 0.221E-03
RMM: 11 -0.107613655701E+04 -0.12467E-03 -0.12891E-03 1752 0.110E-02 0.144E-03
RMM: 12 -0.107613667713E+04 -0.12013E-03 -0.12596E-03 1765 0.128E-02 0.904E-04
RMM: 13 -0.107613679424E+04 -0.11710E-03 -0.12449E-03 1691 0.142E-02 0.989E-04
RMM: 14 -0.107613690561E+04 -0.11137E-03 -0.11887E-03 1545 0.138E-02 0.129E-03
RMM: 15 -0.107613701300E+04 -0.10739E-03 -0.11401E-03 1469 0.140E-02 0.219E-03
RMM: 16 -0.107613711556E+04 -0.10256E-03 -0.10922E-03 1464 0.154E-02 0.263E-03
RMM: 17 -0.107613721898E+04 -0.10342E-03 -0.11230E-03 1642 0.179E-02 0.313E-03
RMM: 18 -0.107613731697E+04 -0.97989E-04 -0.10474E-03 1490 0.150E-02 0.368E-03
RMM: 19 -0.107613740990E+04 -0.92932E-04 -0.10001E-03 1481 0.155E-02 0.423E-03
RMM: 20 -0.107613750092E+04 -0.91024E-04 -0.98721E-04 1529 0.170E-02
440 T= 704. E= -.10763728E+04 F= -.10761375E+04 E0= -.10761050E+04 EK= 0.14106E+02 SP= -.14E+02 SK= 0.28E-02
Information: wavefunction orthogonal band 775 0.8910
Information: wavefunction orthogonal band 779 0.8359
Information: wavefunction orthogonal band 654 0.8945
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107583509113E+04 0.30232E+00 -0.15077E+00 3335 0.120E+00 0.384E-01
RMM: 2 -0.107584179251E+04 -0.67014E-02 -0.99702E-02 4065 0.338E-01 0.285E-01
RMM: 3 -0.107584236122E+04 -0.56872E-03 -0.18388E-02 3956 0.120E-01 0.156E-01
RMM: 4 -0.107584272190E+04 -0.36068E-03 -0.55701E-03 3633 0.559E-02 0.792E-02
RMM: 5 -0.107584260489E+04 0.11702E-03 -0.16935E-03 3017 0.259E-02 0.496E-02
RMM: 6 -0.107584265069E+04 -0.45799E-04 -0.99986E-04 2555 0.172E-02
441 T= 693. E= -.10763520E+04 F= -.10758427E+04 E0= -.10758101E+04 EK= 0.13875E+02 SP= -.14E+02 SK= 0.31E-02
Information: wavefunction orthogonal band 776 0.8834
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107558184580E+04 0.26076E+00 -0.17208E+00 3348 0.130E+00 0.426E-01
RMM: 2 -0.107558854501E+04 -0.66992E-02 -0.10734E-01 4095 0.361E-01 0.311E-01
RMM: 3 -0.107558911468E+04 -0.56968E-03 -0.22299E-02 4024 0.135E-01 0.159E-01
RMM: 4 -0.107558963884E+04 -0.52415E-03 -0.69600E-03 3825 0.618E-02 0.945E-02
RMM: 5 -0.107558949626E+04 0.14257E-03 -0.22103E-03 2971 0.274E-02 0.601E-02
RMM: 6 -0.107558961072E+04 -0.11445E-03 -0.17511E-03 2793 0.206E-02 0.196E-02
RMM: 7 -0.107558971389E+04 -0.10317E-03 -0.12681E-03 2077 0.137E-02 0.142E-02
RMM: 8 -0.107558981659E+04 -0.10271E-03 -0.11481E-03 2006 0.128E-02 0.986E-03
RMM: 9 -0.107558992847E+04 -0.11188E-03 -0.11368E-03 1907 0.106E-02 0.598E-03
RMM: 10 -0.107559002919E+04 -0.10071E-03 -0.10487E-03 1861 0.104E-02 0.215E-03
RMM: 11 -0.107559013028E+04 -0.10110E-03 -0.10493E-03 1837 0.107E-02 0.188E-03
RMM: 12 -0.107559022303E+04 -0.92743E-04 -0.97990E-04 1806 0.114E-02
442 T= 683. E= -.10763336E+04 F= -.10755902E+04 E0= -.10755580E+04 EK= 0.13689E+02 SP= -.14E+02 SK= 0.42E-02
Information: wavefunction orthogonal band 659 0.8625
Information: wavefunction orthogonal band 660 0.8603
Information: wavefunction orthogonal band 661 0.8688
Information: wavefunction orthogonal band 662 0.8709
Information: wavefunction orthogonal band 663 0.8799
Information: wavefunction orthogonal band 664 0.8850
Information: wavefunction orthogonal band 665 0.8838
Information: wavefunction orthogonal band 670 0.8998
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107558620773E+04 0.39226E-02 -0.16659E+00 3356 0.126E+00 0.459E-01
RMM: 2 -0.107559141613E+04 -0.52084E-02 -0.97218E-02 4057 0.329E-01 0.324E-01
RMM: 3 -0.107559201061E+04 -0.59448E-03 -0.24307E-02 3915 0.129E-01 0.157E-01
RMM: 4 -0.107559262722E+04 -0.61661E-03 -0.84842E-03 3827 0.610E-02 0.125E-01
RMM: 5 -0.107559235190E+04 0.27531E-03 -0.28142E-03 3023 0.281E-02 0.752E-02
RMM: 6 -0.107559257811E+04 -0.22621E-03 -0.26478E-03 2896 0.219E-02 0.266E-02
RMM: 7 -0.107559273612E+04 -0.15801E-03 -0.19222E-03 2010 0.136E-02 0.154E-02
RMM: 8 -0.107559291582E+04 -0.17970E-03 -0.19087E-03 1929 0.114E-02 0.142E-02
RMM: 9 -0.107559308786E+04 -0.17204E-03 -0.17505E-03 1786 0.889E-03 0.742E-03
RMM: 10 -0.107559326161E+04 -0.17375E-03 -0.17828E-03 1830 0.107E-02 0.343E-03
RMM: 11 -0.107559342740E+04 -0.16579E-03 -0.17072E-03 1812 0.112E-02 0.233E-03
RMM: 12 -0.107559359373E+04 -0.16634E-03 -0.17067E-03 1777 0.108E-02 0.165E-03
RMM: 13 -0.107559375028E+04 -0.15655E-03 -0.16021E-03 1637 0.107E-02 0.156E-03
RMM: 14 -0.107559390780E+04 -0.15752E-03 -0.16316E-03 1571 0.133E-02 0.205E-03
RMM: 15 -0.107559405883E+04 -0.15103E-03 -0.15684E-03 1507 0.145E-02 0.350E-03
RMM: 16 -0.107559421069E+04 -0.15186E-03 -0.15862E-03 1528 0.155E-02 0.378E-03
RMM: 17 -0.107559435732E+04 -0.14663E-03 -0.15382E-03 1555 0.162E-02 0.487E-03
RMM: 18 -0.107559450120E+04 -0.14388E-03 -0.15065E-03 1538 0.151E-02 0.492E-03
RMM: 19 -0.107559463725E+04 -0.13605E-03 -0.14183E-03 1451 0.146E-02 0.522E-03
RMM: 20 -0.107559477695E+04 -0.13970E-03 -0.14778E-03 1617 0.178E-02 0.613E-03
RMM: 21 -0.107559490789E+04 -0.13094E-03 -0.13736E-03 1452 0.148E-02 0.683E-03
RMM: 22 -0.107559503796E+04 -0.13007E-03 -0.13714E-03 1524 0.152E-02 0.746E-03
RMM: 23 -0.107559516260E+04 -0.12463E-03 -0.13095E-03 1441 0.150E-02 0.830E-03
RMM: 24 -0.107559528555E+04 -0.12296E-03 -0.13095E-03 1539 0.167E-02 0.893E-03
RMM: 25 -0.107559540616E+04 -0.12061E-03 -0.12873E-03 1522 0.167E-02 0.958E-03
RMM: 26 -0.107559552301E+04 -0.11685E-03 -0.12423E-03 1487 0.155E-02 0.101E-02
RMM: 27 -0.107559563493E+04 -0.11192E-03 -0.11879E-03 1479 0.156E-02 0.108E-02
RMM: 28 -0.107559574760E+04 -0.11267E-03 -0.12012E-03 1514 0.169E-02 0.115E-02
RMM: 29 -0.107559585603E+04 -0.10843E-03 -0.11627E-03 1515 0.164E-02 0.121E-02
RMM: 30 -0.107559596235E+04 -0.10632E-03 -0.11360E-03 1474 0.157E-02 0.127E-02
RMM: 31 -0.107559606337E+04 -0.10102E-03 -0.10852E-03 1473 0.165E-02 0.132E-02
RMM: 32 -0.107559616642E+04 -0.10306E-03 -0.11115E-03 1525 0.172E-02 0.138E-02
RMM: 33 -0.107559626466E+04 -0.98233E-04 -0.10536E-03 1454 0.157E-02 0.143E-02
RMM: 34 -0.107559636048E+04 -0.95819E-04 -0.10292E-03 1429 0.158E-02 0.149E-02
RMM: 35 -0.107559645405E+04 -0.93570E-04 -0.10172E-03 1501 0.170E-02 0.155E-02
RMM: 36 -0.107559654628E+04 -0.92236E-04 -0.10038E-03 1536 0.166E-02 0.159E-02
RMM: 37 -0.107559663529E+04 -0.89005E-04 -0.96118E-04 1448 0.153E-02
443 T= 686. E= -.10763480E+04 F= -.10755966E+04 E0= -.10755619E+04 EK= 0.13738E+02 SP= -.14E+02 SK= 0.57E-02
Information: wavefunction orthogonal band 657 0.8997
Information: wavefunction orthogonal band 764 0.8999
Information: wavefunction orthogonal band 773 0.8940
Information: wavefunction orthogonal band 655 0.8736
Information: wavefunction orthogonal band 656 0.8525
Information: wavefunction orthogonal band 657 0.8644
Information: wavefunction orthogonal band 658 0.8626
Information: wavefunction orthogonal band 660 0.8932
Information: wavefunction orthogonal band 780 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107565644350E+04 -0.59897E-01 -0.13260E+00 3303 0.118E+00 0.376E-01
RMM: 2 -0.107566274152E+04 -0.62980E-02 -0.88338E-02 4115 0.322E-01 0.282E-01
RMM: 3 -0.107566394582E+04 -0.12043E-02 -0.20154E-02 4203 0.122E-01 0.220E-01
RMM: 4 -0.107566368129E+04 0.26454E-03 -0.55501E-03 3669 0.553E-02 0.114E-01
RMM: 5 -0.107566372913E+04 -0.47847E-04 -0.22367E-03 3153 0.295E-02 0.502E-02
RMM: 6 -0.107566376138E+04 -0.32251E-04 -0.12180E-03 2438 0.173E-02 0.321E-02
RMM: 7 -0.107566382276E+04 -0.61375E-04 -0.95791E-04 2025 0.126E-02
444 T= 691. E= -.10763692E+04 F= -.10756638E+04 E0= -.10756268E+04 EK= 0.13850E+02 SP= -.15E+02 SK= 0.71E-02
Information: wavefunction orthogonal band 657 0.8410
Information: wavefunction orthogonal band 658 0.8662
Information: wavefunction orthogonal band 659 0.8655
Information: wavefunction orthogonal band 660 0.8814
Information: wavefunction orthogonal band 662 0.8841
Information: wavefunction orthogonal band 663 0.8807
Information: wavefunction orthogonal band 664 0.8906
Information: wavefunction orthogonal band 665 0.8680
Information: wavefunction orthogonal band 666 0.8796
Information: wavefunction orthogonal band 667 0.8801
Information: wavefunction orthogonal band 668 0.8712
Information: wavefunction orthogonal band 669 0.8856
Information: wavefunction orthogonal band 670 0.8787
Information: wavefunction orthogonal band 671 0.8751
Information: wavefunction orthogonal band 672 0.8666
Information: wavefunction orthogonal band 673 0.8743
Information: wavefunction orthogonal band 674 0.8879
Information: wavefunction orthogonal band 675 0.8925
Information: wavefunction orthogonal band 676 0.8858
Information: wavefunction orthogonal band 677 0.8793
Information: wavefunction orthogonal band 678 0.8872
Information: wavefunction orthogonal band 679 0.8916
Information: wavefunction orthogonal band 680 0.8866
Information: wavefunction orthogonal band 681 0.8864
Information: wavefunction orthogonal band 682 0.8972
Information: wavefunction orthogonal band 683 0.8931
Information: wavefunction orthogonal band 684 0.8977
Information: wavefunction orthogonal band 686 0.8967
Information: wavefunction orthogonal band 687 0.8922
Information: wavefunction orthogonal band 689 0.8877
Information: wavefunction orthogonal band 693 0.8963
Information: wavefunction orthogonal band 694 0.8898
Information: wavefunction orthogonal band 696 0.8984
Information: wavefunction orthogonal band 700 0.8993
Information: wavefunction orthogonal band 710 0.8923
Information: wavefunction orthogonal band 656 0.8628
Information: wavefunction orthogonal band 658 0.8882
Information: wavefunction orthogonal band 659 0.8734
Information: wavefunction orthogonal band 662 0.8847
Information: wavefunction orthogonal band 663 0.8504
Information: wavefunction orthogonal band 664 0.8878
Information: wavefunction orthogonal band 665 0.8675
Information: wavefunction orthogonal band 666 0.8628
Information: wavefunction orthogonal band 667 0.8726
Information: wavefunction orthogonal band 668 0.8633
Information: wavefunction orthogonal band 669 0.8867
Information: wavefunction orthogonal band 670 0.8611
Information: wavefunction orthogonal band 671 0.8562
Information: wavefunction orthogonal band 672 0.8409
Information: wavefunction orthogonal band 673 0.8471
Information: wavefunction orthogonal band 674 0.8552
Information: wavefunction orthogonal band 675 0.8668
Information: wavefunction orthogonal band 676 0.8765
Information: wavefunction orthogonal band 677 0.8591
Information: wavefunction orthogonal band 678 0.8617
Information: wavefunction orthogonal band 679 0.8728
Information: wavefunction orthogonal band 680 0.8669
Information: wavefunction orthogonal band 681 0.8684
Information: wavefunction orthogonal band 682 0.8731
Information: wavefunction orthogonal band 683 0.8759
Information: wavefunction orthogonal band 684 0.8842
Information: wavefunction orthogonal band 685 0.8583
Information: wavefunction orthogonal band 686 0.8771
Information: wavefunction orthogonal band 687 0.8829
Information: wavefunction orthogonal band 688 0.8766
Information: wavefunction orthogonal band 689 0.8852
Information: wavefunction orthogonal band 690 0.8622
Information: wavefunction orthogonal band 691 0.8710
Information: wavefunction orthogonal band 692 0.8754
Information: wavefunction orthogonal band 693 0.8897
Information: wavefunction orthogonal band 694 0.8791
Information: wavefunction orthogonal band 695 0.8855
Information: wavefunction orthogonal band 696 0.8607
Information: wavefunction orthogonal band 697 0.8860
Information: wavefunction orthogonal band 698 0.8861
Information: wavefunction orthogonal band 699 0.8667
Information: wavefunction orthogonal band 700 0.8824
Information: wavefunction orthogonal band 701 0.8926
Information: wavefunction orthogonal band 702 0.8823
Information: wavefunction orthogonal band 703 0.8841
Information: wavefunction orthogonal band 704 0.8926
Information: wavefunction orthogonal band 705 0.8957
Information: wavefunction orthogonal band 706 0.8862
Information: wavefunction orthogonal band 707 0.8886
Information: wavefunction orthogonal band 708 0.8915
Information: wavefunction orthogonal band 709 0.8853
Information: wavefunction orthogonal band 710 0.8828
Information: wavefunction orthogonal band 711 0.8936
Information: wavefunction orthogonal band 712 0.8899
Information: wavefunction orthogonal band 713 0.8893
Information: wavefunction orthogonal band 714 0.8834
Information: wavefunction orthogonal band 715 0.8965
Information: wavefunction orthogonal band 716 0.8968
Information: wavefunction orthogonal band 717 0.8853
Information: wavefunction orthogonal band 718 0.8952
Information: wavefunction orthogonal band 719 0.8933
Information: wavefunction orthogonal band 721 0.8937
Information: wavefunction orthogonal band 722 0.8884
Information: wavefunction orthogonal band 723 0.8915
Information: wavefunction orthogonal band 724 0.8950
Information: wavefunction orthogonal band 725 0.8911
Information: wavefunction orthogonal band 727 0.8926
Information: wavefunction orthogonal band 728 0.8990
Information: wavefunction orthogonal band 729 0.8926
Information: wavefunction orthogonal band 731 0.8946
Information: wavefunction orthogonal band 732 0.8960
Information: wavefunction orthogonal band 734 0.8894
Information: wavefunction orthogonal band 736 0.8835
Information: wavefunction orthogonal band 737 0.8991
Information: wavefunction orthogonal band 741 0.8941
Information: wavefunction orthogonal band 742 0.8912
Information: wavefunction orthogonal band 743 0.8902
Information: wavefunction orthogonal band 772 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107554434739E+04 0.11941E+00 -0.14208E+00 3307 0.124E+00 0.393E-01
RMM: 2 -0.107555098933E+04 -0.66419E-02 -0.95971E-02 4166 0.345E-01 0.276E-01
RMM: 3 -0.107555264837E+04 -0.16590E-02 -0.23637E-02 4359 0.130E-01 0.212E-01
RMM: 4 -0.107555244621E+04 0.20215E-03 -0.64564E-03 3782 0.563E-02 0.115E-01
RMM: 5 -0.107555264250E+04 -0.19629E-03 -0.38318E-03 3141 0.314E-02 0.478E-02
RMM: 6 -0.107555279915E+04 -0.15665E-03 -0.25803E-03 2671 0.185E-02 0.293E-02
RMM: 7 -0.107555299473E+04 -0.19558E-03 -0.23028E-03 2036 0.129E-02 0.137E-02
RMM: 8 -0.107555320817E+04 -0.21344E-03 -0.22086E-03 2161 0.138E-02 0.589E-03
RMM: 9 -0.107555341971E+04 -0.21155E-03 -0.21302E-03 1826 0.947E-03 0.447E-03
RMM: 10 -0.107555361648E+04 -0.19677E-03 -0.19944E-03 1877 0.115E-02 0.232E-03
RMM: 11 -0.107555381906E+04 -0.20258E-03 -0.20979E-03 2201 0.165E-02 0.213E-03
RMM: 12 -0.107555401226E+04 -0.19320E-03 -0.19811E-03 1857 0.128E-02 0.233E-03
RMM: 13 -0.107555420292E+04 -0.19066E-03 -0.19471E-03 1702 0.123E-02 0.337E-03
RMM: 14 -0.107555438835E+04 -0.18544E-03 -0.19066E-03 1688 0.141E-02 0.486E-03
RMM: 15 -0.107555457089E+04 -0.18254E-03 -0.18715E-03 1461 0.134E-02 0.602E-03
RMM: 16 -0.107555474976E+04 -0.17886E-03 -0.18617E-03 1582 0.170E-02 0.715E-03
RMM: 17 -0.107555493137E+04 -0.18161E-03 -0.18924E-03 1645 0.172E-02 0.813E-03
RMM: 18 -0.107555510444E+04 -0.17307E-03 -0.17827E-03 1455 0.137E-02 0.919E-03
RMM: 19 -0.107555527658E+04 -0.17214E-03 -0.17785E-03 1483 0.151E-02 0.102E-02
RMM: 20 -0.107555544246E+04 -0.16588E-03 -0.17211E-03 1477 0.158E-02 0.112E-02
RMM: 21 -0.107555561055E+04 -0.16809E-03 -0.17603E-03 1591 0.175E-02 0.122E-02
RMM: 22 -0.107555577302E+04 -0.16247E-03 -0.16841E-03 1498 0.151E-02 0.132E-02
RMM: 23 -0.107555593210E+04 -0.15908E-03 -0.16527E-03 1480 0.154E-02 0.141E-02
RMM: 24 -0.107555608785E+04 -0.15575E-03 -0.16236E-03 1522 0.161E-02 0.150E-02
RMM: 25 -0.107555624316E+04 -0.15531E-03 -0.16276E-03 1552 0.166E-02 0.160E-02
RMM: 26 -0.107555639291E+04 -0.14975E-03 -0.15593E-03 1454 0.151E-02 0.168E-02
RMM: 27 -0.107555654030E+04 -0.14739E-03 -0.15458E-03 1517 0.162E-02 0.177E-02
RMM: 28 -0.107555668525E+04 -0.14495E-03 -0.15222E-03 1521 0.165E-02 0.185E-02
RMM: 29 -0.107555682687E+04 -0.14162E-03 -0.14877E-03 1518 0.159E-02 0.193E-02
RMM: 30 -0.107555696471E+04 -0.13785E-03 -0.14473E-03 1492 0.156E-02 0.200E-02
RMM: 31 -0.107555710046E+04 -0.13575E-03 -0.14308E-03 1530 0.164E-02 0.208E-02
RMM: 32 -0.107555723287E+04 -0.13241E-03 -0.13938E-03 1495 0.157E-02 0.215E-02
RMM: 33 -0.107555736156E+04 -0.12868E-03 -0.13555E-03 1479 0.154E-02 0.222E-02
RMM: 34 -0.107555748773E+04 -0.12617E-03 -0.13314E-03 1500 0.162E-02 0.230E-02
RMM: 35 -0.107555761170E+04 -0.12398E-03 -0.13111E-03 1518 0.163E-02 0.237E-02
RMM: 36 -0.107555773357E+04 -0.12187E-03 -0.12837E-03 1500 0.159E-02 0.245E-02
RMM: 37 -0.107555785255E+04 -0.11898E-03 -0.12284E-03 1494 0.153E-02 0.256E-02
RMM: 38 -0.107555797009E+04 -0.11753E-03 -0.12347E-03 1646 0.170E-02 0.265E-02
RMM: 39 -0.107555808354E+04 -0.11346E-03 -0.12192E-03 1560 0.162E-02 0.271E-02
RMM: 40 -0.107555819138E+04 -0.10784E-03 -0.11485E-03 1452 0.144E-02 0.275E-02
RMM: 41 -0.107555829750E+04 -0.10612E-03 -0.11333E-03 1463 0.154E-02 0.280E-02
RMM: 42 -0.107555840196E+04 -0.10446E-03 -0.11256E-03 1478 0.162E-02 0.285E-02
RMM: 43 -0.107555850331E+04 -0.10135E-03 -0.10883E-03 1460 0.151E-02 0.290E-02
RMM: 44 -0.107555860106E+04 -0.97749E-04 -0.10450E-03 1413 0.149E-02 0.296E-02
RMM: 45 -0.107555869732E+04 -0.96254E-04 -0.10435E-03 1492 0.163E-02 0.300E-02
RMM: 46 -0.107555879108E+04 -0.93761E-04 -0.10191E-03 1445 0.157E-02 0.305E-02
RMM: 47 -0.107555888161E+04 -0.90529E-04 -0.97447E-04 1411 0.153E-02
445 T= 691. E= -.10763501E+04 F= -.10755589E+04 E0= -.10755191E+04 EK= 0.13836E+02 SP= -.15E+02 SK= 0.83E-02
Information: wavefunction orthogonal band 656 0.4914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107556910509E+04 -0.10314E-01 -0.18258E+00 3347 0.137E+00 0.435E-01
RMM: 2 -0.107557589976E+04 -0.67947E-02 -0.11516E-01 4166 0.380E-01 0.307E-01
RMM: 3 -0.107557717752E+04 -0.12778E-02 -0.25137E-02 4371 0.140E-01 0.213E-01
RMM: 4 -0.107557718611E+04 -0.85931E-05 -0.82328E-03 3853 0.636E-02 0.124E-01
RMM: 5 -0.107557711552E+04 0.70599E-04 -0.33793E-03 3218 0.325E-02 0.572E-02
RMM: 6 -0.107557727368E+04 -0.15816E-03 -0.22008E-03 2704 0.183E-02 0.335E-02
RMM: 7 -0.107557743783E+04 -0.16416E-03 -0.19231E-03 2167 0.135E-02 0.156E-02
RMM: 8 -0.107557759467E+04 -0.15684E-03 -0.16595E-03 2052 0.115E-02 0.742E-03
RMM: 9 -0.107557775237E+04 -0.15770E-03 -0.16005E-03 1868 0.109E-02 0.445E-03
RMM: 10 -0.107557790043E+04 -0.14806E-03 -0.15308E-03 1993 0.142E-02 0.188E-03
RMM: 11 -0.107557804384E+04 -0.14341E-03 -0.14878E-03 1914 0.125E-02 0.171E-03
RMM: 12 -0.107557817545E+04 -0.13161E-03 -0.13790E-03 1813 0.123E-02 0.199E-03
RMM: 13 -0.107557830435E+04 -0.12889E-03 -0.13550E-03 1653 0.127E-02 0.289E-03
RMM: 14 -0.107557842371E+04 -0.11936E-03 -0.12612E-03 1576 0.137E-02 0.270E-03
RMM: 15 -0.107557854167E+04 -0.11797E-03 -0.12476E-03 1594 0.147E-02 0.230E-03
RMM: 16 -0.107557865286E+04 -0.11119E-03 -0.11934E-03 1602 0.163E-02 0.242E-03
RMM: 17 -0.107557876270E+04 -0.10984E-03 -0.11810E-03 1573 0.167E-02 0.284E-03
RMM: 18 -0.107557886688E+04 -0.10417E-03 -0.11205E-03 1538 0.161E-02 0.340E-03
RMM: 19 -0.107557896899E+04 -0.10211E-03 -0.10956E-03 1529 0.157E-02 0.394E-03
RMM: 20 -0.107557906629E+04 -0.97301E-04 -0.10500E-03 1517 0.158E-02 0.445E-03
RMM: 21 -0.107557916117E+04 -0.94885E-04 -0.10311E-03 1511 0.162E-02 0.497E-03
RMM: 22 -0.107557925227E+04 -0.91099E-04 -0.99724E-04 1544 0.163E-02
446 T= 697. E= -.10763297E+04 F= -.10755793E+04 E0= -.10755388E+04 EK= 0.13955E+02 SP= -.15E+02 SK= 0.94E-02
Information: wavefunction orthogonal band 771 0.8819
Information: wavefunction orthogonal band 772 0.8943
Information: wavefunction orthogonal band 774 0.8910
Information: wavefunction orthogonal band 655 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107596039010E+04 -0.38123E+00 -0.13027E+00 3366 0.116E+00 0.390E-01
RMM: 2 -0.107596581934E+04 -0.54292E-02 -0.89262E-02 4148 0.323E-01 0.277E-01
RMM: 3 -0.107596686186E+04 -0.10425E-02 -0.19606E-02 4241 0.120E-01 0.175E-01
RMM: 4 -0.107596733317E+04 -0.47131E-03 -0.68813E-03 3731 0.561E-02 0.101E-01
RMM: 5 -0.107596718979E+04 0.14338E-03 -0.27171E-03 3090 0.292E-02 0.514E-02
RMM: 6 -0.107596729311E+04 -0.10332E-03 -0.17045E-03 2474 0.169E-02 0.274E-02
RMM: 7 -0.107596742885E+04 -0.13574E-03 -0.14798E-03 2145 0.128E-02 0.127E-02
RMM: 8 -0.107596754704E+04 -0.11820E-03 -0.12800E-03 2033 0.108E-02 0.718E-03
RMM: 9 -0.107596766334E+04 -0.11630E-03 -0.11965E-03 1937 0.119E-02 0.404E-03
RMM: 10 -0.107596778253E+04 -0.11919E-03 -0.12767E-03 2163 0.168E-02 0.210E-03
RMM: 11 -0.107596789256E+04 -0.11003E-03 -0.11400E-03 1845 0.107E-02 0.210E-03
RMM: 12 -0.107596799632E+04 -0.10376E-03 -0.11022E-03 1845 0.118E-02 0.276E-03
RMM: 13 -0.107596809504E+04 -0.98721E-04 -0.10395E-03 1602 0.116E-02 0.301E-03
RMM: 14 -0.107596818867E+04 -0.93621E-04 -0.10013E-03 1588 0.140E-02 0.337E-03
RMM: 15 -0.107596828115E+04 -0.92488E-04 -0.10047E-03 1550 0.150E-02 0.382E-03
RMM: 16 -0.107596836991E+04 -0.88760E-04 -0.96676E-04 1551 0.155E-02
447 T= 718. E= -.10763684E+04 F= -.10759684E+04 E0= -.10759332E+04 EK= 0.14389E+02 SP= -.15E+02 SK= 0.89E-02
Information: wavefunction orthogonal band 772 0.8947
Information: wavefunction orthogonal band 653 0.8822
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107620238330E+04 -0.23410E+00 -0.98581E-01 3357 0.990E-01 0.296E-01
RMM: 2 -0.107620730334E+04 -0.49200E-02 -0.66125E-02 4103 0.268E-01 0.216E-01
RMM: 3 -0.107620823819E+04 -0.93485E-03 -0.14431E-02 3960 0.974E-02 0.144E-01
RMM: 4 -0.107620854391E+04 -0.30572E-03 -0.48351E-03 3432 0.454E-02 0.776E-02
RMM: 5 -0.107620855761E+04 -0.13705E-04 -0.23902E-03 3011 0.259E-02 0.392E-02
RMM: 6 -0.107620866825E+04 -0.11064E-03 -0.14860E-03 2122 0.144E-02 0.238E-02
RMM: 7 -0.107620880026E+04 -0.13201E-03 -0.14560E-03 2147 0.136E-02 0.107E-02
RMM: 8 -0.107620892452E+04 -0.12426E-03 -0.12951E-03 1921 0.103E-02 0.413E-03
RMM: 9 -0.107620904614E+04 -0.12162E-03 -0.12436E-03 1793 0.107E-02 0.292E-03
RMM: 10 -0.107620916788E+04 -0.12174E-03 -0.12919E-03 2092 0.156E-02 0.150E-03
RMM: 11 -0.107620928535E+04 -0.11746E-03 -0.12184E-03 1834 0.124E-02 0.120E-03
RMM: 12 -0.107620939999E+04 -0.11464E-03 -0.12207E-03 1973 0.149E-02 0.151E-03
RMM: 13 -0.107620951183E+04 -0.11185E-03 -0.11794E-03 1621 0.133E-02 0.194E-03
RMM: 14 -0.107620961808E+04 -0.10625E-03 -0.11130E-03 1466 0.135E-02 0.245E-03
RMM: 15 -0.107620972503E+04 -0.10695E-03 -0.11614E-03 1641 0.176E-02 0.298E-03
RMM: 16 -0.107620983151E+04 -0.10648E-03 -0.11414E-03 1604 0.165E-02 0.343E-03
RMM: 17 -0.107620993340E+04 -0.10189E-03 -0.10897E-03 1501 0.153E-02 0.388E-03
RMM: 18 -0.107621003344E+04 -0.10004E-03 -0.10713E-03 1521 0.164E-02 0.436E-03
RMM: 19 -0.107621013272E+04 -0.99284E-04 -0.10718E-03 1536 0.165E-02 0.486E-03
RMM: 20 -0.107621023086E+04 -0.98132E-04 -0.10531E-03 1529 0.157E-02 0.532E-03
RMM: 21 -0.107621032600E+04 -0.95146E-04 -0.10218E-03 1504 0.148E-02 0.577E-03
RMM: 22 -0.107621041874E+04 -0.92737E-04 -0.99429E-04 1482 0.149E-02
448 T= 733. E= -.10763813E+04 F= -.10762104E+04 E0= -.10761770E+04 EK= 0.14695E+02 SP= -.15E+02 SK= 0.65E-02
Information: wavefunction orthogonal band 657 0.8910
Information: wavefunction orthogonal band 658 0.8965
Information: wavefunction orthogonal band 660 0.8985
Information: wavefunction orthogonal band 666 0.8943
Information: wavefunction orthogonal band 654 0.8923
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107608583816E+04 0.12449E+00 -0.15769E+00 3341 0.121E+00 0.415E-01
RMM: 2 -0.107609240165E+04 -0.65635E-02 -0.99513E-02 4081 0.327E-01 0.308E-01
RMM: 3 -0.107609293684E+04 -0.53519E-03 -0.20736E-02 3984 0.116E-01 0.156E-01
RMM: 4 -0.107609326902E+04 -0.33218E-03 -0.55250E-03 3519 0.520E-02 0.751E-02
RMM: 5 -0.107609334734E+04 -0.78320E-04 -0.21805E-03 2990 0.252E-02 0.596E-02
RMM: 6 -0.107609338235E+04 -0.35002E-04 -0.12967E-03 2493 0.172E-02 0.165E-02
RMM: 7 -0.107609349066E+04 -0.10831E-03 -0.11662E-03 2033 0.126E-02 0.970E-03
RMM: 8 -0.107609358036E+04 -0.89698E-04 -0.94659E-04 1877 0.104E-02
449 T= 732. E= -.10763527E+04 F= -.10760936E+04 E0= -.10760604E+04 EK= 0.14669E+02 SP= -.15E+02 SK= 0.40E-02
Information: wavefunction orthogonal band 657 0.8906
Information: wavefunction orthogonal band 658 0.8965
Information: wavefunction orthogonal band 659 0.8979
Information: wavefunction orthogonal band 767 0.8920
Information: wavefunction orthogonal band 768 0.8948
Information: wavefunction orthogonal band 769 0.8479
Information: wavefunction orthogonal band 770 0.8713
Information: wavefunction orthogonal band 775 0.8787
Information: wavefunction orthogonal band 654 0.8954
Information: wavefunction orthogonal band 780 0.8866
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107599337003E+04 0.10012E+00 -0.15156E+00 3358 0.124E+00 0.348E-01
RMM: 2 -0.107600056112E+04 -0.71911E-02 -0.95527E-02 4086 0.338E-01 0.252E-01
RMM: 3 -0.107600183471E+04 -0.12736E-02 -0.20250E-02 4047 0.126E-01 0.159E-01
RMM: 4 -0.107600214330E+04 -0.30859E-03 -0.54850E-03 3643 0.568E-02 0.800E-02
RMM: 5 -0.107600215056E+04 -0.72632E-05 -0.25709E-03 3125 0.286E-02 0.450E-02
RMM: 6 -0.107600223515E+04 -0.84586E-04 -0.14566E-03 2229 0.166E-02 0.238E-02
RMM: 7 -0.107600236323E+04 -0.12808E-03 -0.13948E-03 2152 0.145E-02 0.127E-02
RMM: 8 -0.107600247273E+04 -0.10950E-03 -0.11563E-03 1917 0.106E-02 0.534E-03
RMM: 9 -0.107600258612E+04 -0.11339E-03 -0.11404E-03 1887 0.116E-02 0.316E-03
RMM: 10 -0.107600269158E+04 -0.10546E-03 -0.10979E-03 2095 0.155E-02 0.172E-03
RMM: 11 -0.107600279472E+04 -0.10314E-03 -0.10673E-03 1839 0.126E-02 0.175E-03
RMM: 12 -0.107600288577E+04 -0.91050E-04 -0.96419E-04 1887 0.125E-02
450 T= 730. E= -.10763468E+04 F= -.10760029E+04 E0= -.10759695E+04 EK= 0.14632E+02 SP= -.15E+02 SK= 0.22E-02
Information: wavefunction orthogonal band 657 0.8944
Information: wavefunction orthogonal band 658 0.8885
Information: wavefunction orthogonal band 659 0.8934
Information: wavefunction orthogonal band 660 0.8892
Information: wavefunction orthogonal band 661 0.8933
Information: wavefunction orthogonal band 662 0.8939
Information: wavefunction orthogonal band 663 0.8999
Information: wavefunction orthogonal band 765 0.8957
Information: wavefunction orthogonal band 654 0.8752
Information: wavefunction orthogonal band 655 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107604489821E+04 -0.42103E-01 -0.12961E+00 3386 0.112E+00 0.349E-01
RMM: 2 -0.107605099832E+04 -0.61001E-02 -0.79430E-02 4038 0.295E-01 0.254E-01
RMM: 3 -0.107605198057E+04 -0.98225E-03 -0.16837E-02 3815 0.111E-01 0.138E-01
RMM: 4 -0.107605251692E+04 -0.53635E-03 -0.57146E-03 3577 0.520E-02 0.823E-02
RMM: 5 -0.107605243213E+04 0.84795E-04 -0.23883E-03 2926 0.254E-02 0.481E-02
RMM: 6 -0.107605257193E+04 -0.13980E-03 -0.17318E-03 2509 0.163E-02 0.170E-02
RMM: 7 -0.107605271574E+04 -0.14381E-03 -0.15126E-03 2030 0.126E-02 0.988E-03
RMM: 8 -0.107605284859E+04 -0.13285E-03 -0.13894E-03 1920 0.114E-02 0.612E-03
RMM: 9 -0.107605298726E+04 -0.13866E-03 -0.14071E-03 1955 0.128E-02 0.357E-03
RMM: 10 -0.107605311846E+04 -0.13121E-03 -0.13413E-03 1946 0.126E-02 0.200E-03
RMM: 11 -0.107605324537E+04 -0.12690E-03 -0.12933E-03 1807 0.113E-02 0.175E-03
RMM: 12 -0.107605336740E+04 -0.12204E-03 -0.12663E-03 1932 0.128E-02 0.158E-03
RMM: 13 -0.107605348581E+04 -0.11841E-03 -0.12323E-03 1651 0.125E-02 0.124E-03
RMM: 14 -0.107605359805E+04 -0.11224E-03 -0.11990E-03 1646 0.145E-02 0.108E-03
RMM: 15 -0.107605370905E+04 -0.11100E-03 -0.11853E-03 1642 0.156E-02 0.925E-04
RMM: 16 -0.107605381678E+04 -0.10773E-03 -0.11512E-03 1665 0.159E-02 0.752E-04
RMM: 17 -0.107605392203E+04 -0.10525E-03 -0.11260E-03 1640 0.158E-02 0.646E-04
RMM: 18 -0.107605402431E+04 -0.10228E-03 -0.11029E-03 1633 0.161E-02 0.740E-04
RMM: 19 -0.107605412353E+04 -0.99226E-04 -0.10697E-03 1559 0.151E-02 0.891E-04
RMM: 20 -0.107605421851E+04 -0.94981E-04 -0.10220E-03 1516 0.150E-02 0.136E-03
RMM: 21 -0.107605431337E+04 -0.94851E-04 -0.10304E-03 1613 0.160E-02 0.211E-03
RMM: 22 -0.107605440410E+04 -0.90739E-04 -0.97808E-04 1515 0.144E-02
451 T= 733. E= -.10763710E+04 F= -.10760544E+04 E0= -.10760213E+04 EK= 0.14692E+02 SP= -.15E+02 SK= 0.86E-03
Information: wavefunction orthogonal band 656 0.8880
Information: wavefunction orthogonal band 657 0.8872
Information: wavefunction orthogonal band 687 0.8987
Information: wavefunction orthogonal band 738 0.8858
Information: wavefunction orthogonal band 750 0.8998
Information: wavefunction orthogonal band 654 0.8882
Information: wavefunction orthogonal band 655 0.8895
Information: wavefunction orthogonal band 658 0.8962
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107595725618E+04 0.97057E-01 -0.13640E+00 3315 0.116E+00 0.374E-01
RMM: 2 -0.107596336440E+04 -0.61082E-02 -0.84329E-02 4050 0.303E-01 0.276E-01
RMM: 3 -0.107596416770E+04 -0.80329E-03 -0.17934E-02 3805 0.112E-01 0.137E-01
RMM: 4 -0.107596461761E+04 -0.44991E-03 -0.53648E-03 3587 0.518E-02 0.753E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 5 -0.107596457472E+04 0.42885E-04 -0.19342E-03 2783 0.241E-02 0.498E-02
RMM: 6 -0.107596467037E+04 -0.95651E-04 -0.14817E-03 2616 0.178E-02 0.141E-02
RMM: 7 -0.107596477523E+04 -0.10485E-03 -0.11716E-03 1896 0.118E-02 0.105E-02
RMM: 8 -0.107596487212E+04 -0.96897E-04 -0.10438E-03 1886 0.118E-02 0.803E-03
RMM: 9 -0.107596497696E+04 -0.10484E-03 -0.11058E-03 1946 0.134E-02 0.438E-03
RMM: 10 -0.107596507351E+04 -0.96554E-04 -0.10237E-03 1917 0.123E-02 0.190E-03
RMM: 11 -0.107596516956E+04 -0.96041E-04 -0.10028E-03 1843 0.111E-02 0.160E-03
RMM: 12 -0.107596526080E+04 -0.91248E-04 -0.96814E-04 1894 0.127E-02
452 T= 730. E= -.10763748E+04 F= -.10759653E+04 E0= -.10759314E+04 EK= 0.14617E+02 SP= -.15E+02 SK= 0.16E-03
Information: wavefunction orthogonal band 664 0.8927
Information: wavefunction orthogonal band 665 0.8809
Information: wavefunction orthogonal band 666 0.8743
Information: wavefunction orthogonal band 667 0.8795
Information: wavefunction orthogonal band 668 0.8772
Information: wavefunction orthogonal band 669 0.8856
Information: wavefunction orthogonal band 670 0.8770
Information: wavefunction orthogonal band 671 0.8738
Information: wavefunction orthogonal band 672 0.8890
Information: wavefunction orthogonal band 673 0.8832
Information: wavefunction orthogonal band 674 0.8984
Information: wavefunction orthogonal band 676 0.8862
Information: wavefunction orthogonal band 677 0.8817
Information: wavefunction orthogonal band 678 0.8978
Information: wavefunction orthogonal band 679 0.8916
Information: wavefunction orthogonal band 680 0.8793
Information: wavefunction orthogonal band 681 0.8996
Information: wavefunction orthogonal band 682 0.8969
Information: wavefunction orthogonal band 683 0.8891
Information: wavefunction orthogonal band 685 0.8913
Information: wavefunction orthogonal band 686 0.8968
Information: wavefunction orthogonal band 687 0.8940
Information: wavefunction orthogonal band 688 0.8962
Information: wavefunction orthogonal band 689 0.8915
Information: wavefunction orthogonal band 690 0.8791
Information: wavefunction orthogonal band 691 0.8936
Information: wavefunction orthogonal band 692 0.8891
Information: wavefunction orthogonal band 694 0.8899
Information: wavefunction orthogonal band 696 0.8907
Information: wavefunction orthogonal band 698 0.8916
Information: wavefunction orthogonal band 699 0.8939
Information: wavefunction orthogonal band 702 0.8927
Information: wavefunction orthogonal band 710 0.8806
Information: wavefunction orthogonal band 713 0.8993
Information: wavefunction orthogonal band 718 0.8926
Information: wavefunction orthogonal band 720 0.8880
Information: wavefunction orthogonal band 721 0.8871
Information: wavefunction orthogonal band 725 0.8965
Information: wavefunction orthogonal band 731 0.8981
Information: wavefunction orthogonal band 653 0.8902
Information: wavefunction orthogonal band 656 0.8996
Information: wavefunction orthogonal band 662 0.8920
Information: wavefunction orthogonal band 663 0.8980
Information: wavefunction orthogonal band 664 0.8859
Information: wavefunction orthogonal band 665 0.8742
Information: wavefunction orthogonal band 666 0.8895
Information: wavefunction orthogonal band 667 0.8890
Information: wavefunction orthogonal band 668 0.8991
Information: wavefunction orthogonal band 669 0.8960
Information: wavefunction orthogonal band 670 0.8912
Information: wavefunction orthogonal band 671 0.8958
Information: wavefunction orthogonal band 674 0.8667
Information: wavefunction orthogonal band 676 0.8994
Information: wavefunction orthogonal band 678 0.8899
Information: wavefunction orthogonal band 682 0.8991
Information: wavefunction orthogonal band 690 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107565476698E+04 0.31040E+00 -0.16020E+00 3316 0.125E+00 0.420E-01
RMM: 2 -0.107566132893E+04 -0.65620E-02 -0.99993E-02 4087 0.340E-01 0.303E-01
RMM: 3 -0.107566229740E+04 -0.96847E-03 -0.22549E-02 3935 0.124E-01 0.155E-01
RMM: 4 -0.107566295194E+04 -0.65454E-03 -0.75882E-03 3770 0.582E-02 0.109E-01
RMM: 5 -0.107566268254E+04 0.26940E-03 -0.26870E-03 2997 0.271E-02 0.589E-02
RMM: 6 -0.107566285747E+04 -0.17493E-03 -0.23029E-03 2808 0.200E-02 0.179E-02
RMM: 7 -0.107566300813E+04 -0.15066E-03 -0.17263E-03 1940 0.126E-02 0.108E-02
RMM: 8 -0.107566316816E+04 -0.16003E-03 -0.16640E-03 2032 0.128E-02 0.892E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 9 -0.107566332342E+04 -0.15526E-03 -0.15837E-03 1818 0.943E-03 0.553E-03
RMM: 10 -0.107566346942E+04 -0.14600E-03 -0.14909E-03 1783 0.929E-03 0.259E-03
RMM: 11 -0.107566361200E+04 -0.14258E-03 -0.14593E-03 1784 0.108E-02 0.193E-03
RMM: 12 -0.107566375069E+04 -0.13869E-03 -0.14392E-03 1789 0.123E-02 0.994E-04
RMM: 13 -0.107566388208E+04 -0.13140E-03 -0.13624E-03 1555 0.118E-02 0.114E-03
RMM: 14 -0.107566401109E+04 -0.12901E-03 -0.13599E-03 1556 0.141E-02 0.147E-03
RMM: 15 -0.107566413264E+04 -0.12155E-03 -0.12816E-03 1421 0.138E-02 0.230E-03
RMM: 16 -0.107566425458E+04 -0.12193E-03 -0.12962E-03 1554 0.166E-02 0.254E-03
RMM: 17 -0.107566437147E+04 -0.11689E-03 -0.12365E-03 1499 0.154E-02 0.295E-03
RMM: 18 -0.107566448773E+04 -0.11626E-03 -0.12396E-03 1526 0.156E-02 0.345E-03
RMM: 19 -0.107566459586E+04 -0.10813E-03 -0.11344E-03 1343 0.127E-02 0.394E-03
RMM: 20 -0.107566470390E+04 -0.10804E-03 -0.11511E-03 1505 0.154E-02 0.447E-03
RMM: 21 -0.107566480681E+04 -0.10291E-03 -0.10933E-03 1417 0.141E-02 0.498E-03
RMM: 22 -0.107566490784E+04 -0.10103E-03 -0.10802E-03 1461 0.146E-02 0.546E-03
RMM: 23 -0.107566500521E+04 -0.97369E-04 -0.10393E-03 1446 0.142E-02 0.598E-03
RMM: 24 -0.107566509896E+04 -0.93750E-04 -0.99837E-04 1407 0.143E-02
453 T= 715. E= -.10763637E+04 F= -.10756651E+04 E0= -.10756300E+04 EK= 0.14332E+02 SP= -.15E+02 SK= 0.96E-06
Information: wavefunction orthogonal band 660 0.8833
Information: wavefunction orthogonal band 659 0.8744
Information: wavefunction orthogonal band 660 0.8819
Information: wavefunction orthogonal band 661 0.8856
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107532739259E+04 0.33761E+00 -0.16393E+00 3318 0.128E+00 0.391E-01
RMM: 2 -0.107533393854E+04 -0.65460E-02 -0.99540E-02 4067 0.347E-01 0.294E-01
RMM: 3 -0.107533454263E+04 -0.60409E-03 -0.20275E-02 3900 0.125E-01 0.152E-01
RMM: 4 -0.107533491180E+04 -0.36917E-03 -0.54100E-03 3631 0.568E-02 0.746E-02
RMM: 5 -0.107533499818E+04 -0.86378E-04 -0.20739E-03 3061 0.267E-02 0.573E-02
RMM: 6 -0.107533504110E+04 -0.42926E-04 -0.12190E-03 2542 0.181E-02 0.174E-02
RMM: 7 -0.107533514502E+04 -0.10392E-03 -0.11217E-03 1972 0.128E-02 0.937E-03
RMM: 8 -0.107533523142E+04 -0.86395E-04 -0.90317E-04 1833 0.103E-02
454 T= 699. E= -.10763504E+04 F= -.10753352E+04 E0= -.10752992E+04 EK= 0.14013E+02 SP= -.15E+02 SK= 0.26E-05
Information: wavefunction orthogonal band 751 0.8913
Information: wavefunction orthogonal band 777 0.8875
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107514300357E+04 0.19214E+00 -0.15879E+00 3304 0.126E+00 0.434E-01
RMM: 2 -0.107514991170E+04 -0.69081E-02 -0.99084E-02 4089 0.334E-01 0.322E-01
RMM: 3 -0.107515078282E+04 -0.87112E-03 -0.22627E-02 3999 0.128E-01 0.158E-01
RMM: 4 -0.107515155401E+04 -0.77119E-03 -0.81925E-03 3710 0.612E-02 0.102E-01
RMM: 5 -0.107515134373E+04 0.21028E-03 -0.31438E-03 3087 0.285E-02 0.636E-02
RMM: 6 -0.107515154602E+04 -0.20229E-03 -0.26256E-03 2819 0.194E-02 0.164E-02
RMM: 7 -0.107515174929E+04 -0.20327E-03 -0.21475E-03 2022 0.131E-02 0.114E-02
RMM: 8 -0.107515194121E+04 -0.19193E-03 -0.20158E-03 1960 0.113E-02 0.786E-03
RMM: 9 -0.107515213419E+04 -0.19298E-03 -0.19556E-03 1912 0.107E-02 0.481E-03
RMM: 10 -0.107515232230E+04 -0.18810E-03 -0.19223E-03 1965 0.122E-02 0.200E-03
RMM: 11 -0.107515250300E+04 -0.18070E-03 -0.18338E-03 1786 0.101E-02 0.189E-03
RMM: 12 -0.107515267819E+04 -0.17519E-03 -0.18025E-03 1887 0.122E-02 0.231E-03
RMM: 13 -0.107515284867E+04 -0.17049E-03 -0.17639E-03 1722 0.129E-02 0.351E-03
RMM: 14 -0.107515301434E+04 -0.16567E-03 -0.17161E-03 1615 0.136E-02 0.320E-03
RMM: 15 -0.107515317453E+04 -0.16019E-03 -0.16706E-03 1591 0.148E-02 0.286E-03
RMM: 16 -0.107515333215E+04 -0.15762E-03 -0.16521E-03 1643 0.165E-02 0.289E-03
RMM: 17 -0.107515348759E+04 -0.15543E-03 -0.16381E-03 1677 0.167E-02 0.299E-03
RMM: 18 -0.107515363900E+04 -0.15141E-03 -0.15936E-03 1545 0.154E-02 0.325E-03
RMM: 19 -0.107515378356E+04 -0.14457E-03 -0.15324E-03 1530 0.154E-02 0.382E-03
RMM: 20 -0.107515392756E+04 -0.14399E-03 -0.15159E-03 1560 0.163E-02 0.447E-03
RMM: 21 -0.107515406812E+04 -0.14056E-03 -0.14801E-03 1524 0.156E-02 0.504E-03
RMM: 22 -0.107515420553E+04 -0.13742E-03 -0.14527E-03 1554 0.153E-02 0.565E-03
RMM: 23 -0.107515433917E+04 -0.13364E-03 -0.14174E-03 1485 0.147E-02 0.627E-03
RMM: 24 -0.107515446652E+04 -0.12735E-03 -0.13792E-03 1531 0.161E-02 0.693E-03
RMM: 25 -0.107515459443E+04 -0.12791E-03 -0.13650E-03 1595 0.170E-02 0.754E-03
RMM: 26 -0.107515471755E+04 -0.12312E-03 -0.13012E-03 1490 0.154E-02 0.820E-03
RMM: 27 -0.107515483862E+04 -0.12107E-03 -0.12879E-03 1537 0.166E-02 0.881E-03
RMM: 28 -0.107515495741E+04 -0.11879E-03 -0.12698E-03 1547 0.170E-02 0.936E-03
RMM: 29 -0.107515507311E+04 -0.11570E-03 -0.12337E-03 1530 0.163E-02 0.994E-03
RMM: 30 -0.107515518648E+04 -0.11338E-03 -0.12125E-03 1508 0.160E-02 0.105E-02
RMM: 31 -0.107515529644E+04 -0.10995E-03 -0.11766E-03 1492 0.160E-02 0.111E-02
RMM: 32 -0.107515540429E+04 -0.10785E-03 -0.11633E-03 1554 0.164E-02 0.116E-02
RMM: 33 -0.107515550888E+04 -0.10459E-03 -0.11157E-03 1450 0.156E-02 0.122E-02
RMM: 34 -0.107515561096E+04 -0.10208E-03 -0.10948E-03 1486 0.161E-02 0.127E-02
RMM: 35 -0.107515571194E+04 -0.10098E-03 -0.10864E-03 1532 0.165E-02 0.133E-02
RMM: 36 -0.107515581069E+04 -0.98755E-04 -0.10617E-03 1488 0.158E-02 0.138E-02
RMM: 37 -0.107515590671E+04 -0.96019E-04 -0.10385E-03 1502 0.156E-02 0.143E-02
RMM: 38 -0.107515600054E+04 -0.93827E-04 -0.10165E-03 1451 0.155E-02 0.148E-02
RMM: 39 -0.107515609216E+04 -0.91625E-04 -0.10050E-03 1476 0.161E-02 0.152E-02
RMM: 40 -0.107515618147E+04 -0.89312E-04 -0.97891E-04 1516 0.160E-02
455 T= 690. E= -.10763555E+04 F= -.10751562E+04 E0= -.10751190E+04 EK= 0.13829E+02 SP= -.15E+02 SK= 0.10E-04
Information: wavefunction orthogonal band 657 0.8783
Information: wavefunction orthogonal band 654 0.8782
Information: wavefunction orthogonal band 655 0.8370
Information: wavefunction orthogonal band 656 0.8355
Information: wavefunction orthogonal band 657 0.8753
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107506125745E+04 0.94835E-01 -0.12959E+00 3307 0.118E+00 0.375E-01
RMM: 2 -0.107506739472E+04 -0.61373E-02 -0.83736E-02 4099 0.316E-01 0.270E-01
RMM: 3 -0.107506860646E+04 -0.12117E-02 -0.19140E-02 4001 0.117E-01 0.149E-01
RMM: 4 -0.107506905094E+04 -0.44448E-03 -0.54673E-03 3622 0.535E-02 0.773E-02
RMM: 5 -0.107506900218E+04 0.48756E-04 -0.23892E-03 2995 0.262E-02 0.445E-02
RMM: 6 -0.107506909774E+04 -0.95555E-04 -0.15184E-03 2249 0.157E-02 0.177E-02
RMM: 7 -0.107506924001E+04 -0.14227E-03 -0.15171E-03 2084 0.141E-02 0.821E-03
RMM: 8 -0.107506936398E+04 -0.12397E-03 -0.12880E-03 1869 0.103E-02 0.519E-03
RMM: 9 -0.107506949105E+04 -0.12707E-03 -0.13024E-03 1860 0.118E-02 0.314E-03
RMM: 10 -0.107506961279E+04 -0.12174E-03 -0.12844E-03 2106 0.160E-02 0.132E-03
RMM: 11 -0.107506973480E+04 -0.12201E-03 -0.12648E-03 1880 0.130E-02 0.137E-03
RMM: 12 -0.107506984885E+04 -0.11405E-03 -0.12046E-03 1929 0.138E-02 0.176E-03
RMM: 13 -0.107506996284E+04 -0.11398E-03 -0.11966E-03 1692 0.127E-02 0.240E-03
RMM: 14 -0.107507006898E+04 -0.10614E-03 -0.11306E-03 1592 0.143E-02 0.276E-03
RMM: 15 -0.107507017686E+04 -0.10788E-03 -0.11678E-03 1617 0.165E-02 0.318E-03
RMM: 16 -0.107507028140E+04 -0.10454E-03 -0.11286E-03 1618 0.165E-02 0.356E-03
RMM: 17 -0.107507038377E+04 -0.10237E-03 -0.11004E-03 1523 0.157E-02 0.395E-03
RMM: 18 -0.107507048237E+04 -0.98607E-04 -0.10786E-03 1576 0.172E-02 0.419E-03
RMM: 19 -0.107507058057E+04 -0.98195E-04 -0.10542E-03 1546 0.157E-02 0.451E-03
RMM: 20 -0.107507067474E+04 -0.94175E-04 -0.10206E-03 1533 0.161E-02 0.491E-03
RMM: 21 -0.107507076898E+04 -0.94237E-04 -0.10178E-03 1519 0.162E-02 0.556E-03
RMM: 22 -0.107507086015E+04 -0.91165E-04 -0.99495E-04 1567 0.163E-02
456 T= 686. E= -.10763625E+04 F= -.10750709E+04 E0= -.10750315E+04 EK= 0.13742E+02 SP= -.15E+02 SK= 0.15E-03
Information: wavefunction orthogonal band 659 0.8758
Information: wavefunction orthogonal band 660 0.8923
Information: wavefunction orthogonal band 658 0.8716
Information: wavefunction orthogonal band 773 0.8301
Information: wavefunction orthogonal band 774 0.8387
Information: wavefunction orthogonal band 775 0.8913
Information: wavefunction orthogonal band 776 0.8892
Information: wavefunction orthogonal band 777 0.8344
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107499066330E+04 0.80106E-01 -0.14500E+00 3340 0.125E+00 0.368E-01
RMM: 2 -0.107499779352E+04 -0.71302E-02 -0.96698E-02 4134 0.343E-01 0.266E-01
RMM: 3 -0.107499897764E+04 -0.11841E-02 -0.20806E-02 4128 0.121E-01 0.166E-01
RMM: 4 -0.107499920210E+04 -0.22446E-03 -0.62762E-03 3483 0.558E-02 0.483E-02
RMM: 5 -0.107499948090E+04 -0.27880E-03 -0.32613E-03 3076 0.265E-02 0.354E-02
RMM: 6 -0.107499967895E+04 -0.19805E-03 -0.23187E-03 2305 0.162E-02 0.171E-02
RMM: 7 -0.107499989210E+04 -0.21315E-03 -0.22231E-03 2163 0.133E-02 0.965E-03
RMM: 8 -0.107500007658E+04 -0.18449E-03 -0.19177E-03 1912 0.103E-02 0.655E-03
RMM: 9 -0.107500026377E+04 -0.18719E-03 -0.19080E-03 1951 0.123E-02 0.491E-03
RMM: 10 -0.107500043698E+04 -0.17321E-03 -0.18049E-03 2146 0.161E-02 0.336E-03
RMM: 11 -0.107500060684E+04 -0.16985E-03 -0.17572E-03 1888 0.129E-02 0.187E-03
RMM: 12 -0.107500076344E+04 -0.15660E-03 -0.16274E-03 1951 0.136E-02 0.220E-03
RMM: 13 -0.107500091917E+04 -0.15573E-03 -0.16315E-03 1726 0.144E-02 0.285E-03
RMM: 14 -0.107500106018E+04 -0.14101E-03 -0.14784E-03 1590 0.147E-02 0.369E-03
RMM: 15 -0.107500120331E+04 -0.14313E-03 -0.15298E-03 1662 0.176E-02 0.435E-03
RMM: 16 -0.107500133377E+04 -0.13046E-03 -0.13865E-03 1540 0.157E-02 0.503E-03
RMM: 17 -0.107500146411E+04 -0.13034E-03 -0.13877E-03 1572 0.171E-02 0.567E-03
RMM: 18 -0.107500158654E+04 -0.12242E-03 -0.13162E-03 1554 0.175E-02 0.625E-03
RMM: 19 -0.107500170768E+04 -0.12115E-03 -0.13146E-03 1572 0.173E-02 0.687E-03
RMM: 20 -0.107500181766E+04 -0.10998E-03 -0.12011E-03 1484 0.162E-02 0.744E-03
RMM: 21 -0.107500192944E+04 -0.11177E-03 -0.12139E-03 1602 0.176E-02 0.797E-03
RMM: 22 -0.107500203372E+04 -0.10429E-03 -0.11329E-03 1554 0.166E-02 0.853E-03
RMM: 23 -0.107500213591E+04 -0.10219E-03 -0.10976E-03 1508 0.154E-02 0.905E-03
RMM: 24 -0.107500223314E+04 -0.97231E-04 -0.10503E-03 1537 0.155E-02 0.956E-03
RMM: 25 -0.107500232719E+04 -0.94053E-04 -0.10141E-03 1493 0.152E-02 0.101E-02
RMM: 26 -0.107500241680E+04 -0.89608E-04 -0.97433E-04 1506 0.157E-02
457 T= 684. E= -.10763533E+04 F= -.10750024E+04 E0= -.10749612E+04 EK= 0.13697E+02 SP= -.15E+02 SK= 0.52E-03
Information: wavefunction orthogonal band 659 0.8967
Information: wavefunction orthogonal band 666 0.8969
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107507086136E+04 -0.68534E-01 -0.18248E+00 3340 0.136E+00 0.444E-01
RMM: 2 -0.107507824613E+04 -0.73848E-02 -0.11515E-01 4142 0.367E-01 0.319E-01
RMM: 3 -0.107507939504E+04 -0.11489E-02 -0.23598E-02 4052 0.130E-01 0.195E-01
RMM: 4 -0.107507996361E+04 -0.56858E-03 -0.86396E-03 3824 0.635E-02 0.120E-01
RMM: 5 -0.107507967623E+04 0.28738E-03 -0.30335E-03 3158 0.304E-02 0.569E-02
RMM: 6 -0.107507987065E+04 -0.19442E-03 -0.23246E-03 2681 0.183E-02 0.298E-02
RMM: 7 -0.107508003011E+04 -0.15946E-03 -0.19385E-03 2118 0.130E-02 0.150E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 8 -0.107508019979E+04 -0.16968E-03 -0.17852E-03 1957 0.107E-02 0.834E-03
RMM: 9 -0.107508037013E+04 -0.17034E-03 -0.17201E-03 1986 0.113E-02 0.485E-03
RMM: 10 -0.107508053833E+04 -0.16820E-03 -0.17478E-03 1974 0.136E-02 0.254E-03
RMM: 11 -0.107508069817E+04 -0.15984E-03 -0.16329E-03 1786 0.104E-02 0.229E-03
RMM: 12 -0.107508085427E+04 -0.15610E-03 -0.16115E-03 1792 0.115E-02 0.218E-03
RMM: 13 -0.107508100406E+04 -0.14979E-03 -0.15498E-03 1591 0.121E-02 0.180E-03
RMM: 14 -0.107508115198E+04 -0.14792E-03 -0.15512E-03 1611 0.141E-02 0.155E-03
RMM: 15 -0.107508129523E+04 -0.14325E-03 -0.14983E-03 1649 0.145E-02 0.102E-03
RMM: 16 -0.107508143800E+04 -0.14277E-03 -0.14969E-03 1696 0.157E-02 0.653E-04
RMM: 17 -0.107508157426E+04 -0.13626E-03 -0.14332E-03 1520 0.150E-02 0.951E-04
RMM: 18 -0.107508170981E+04 -0.13556E-03 -0.14298E-03 1560 0.159E-02 0.117E-03
RMM: 19 -0.107508184092E+04 -0.13110E-03 -0.13888E-03 1504 0.157E-02 0.161E-03
RMM: 20 -0.107508197047E+04 -0.12956E-03 -0.13682E-03 1492 0.158E-02 0.218E-03
RMM: 21 -0.107508209507E+04 -0.12460E-03 -0.13266E-03 1502 0.156E-02 0.280E-03
RMM: 22 -0.107508221915E+04 -0.12408E-03 -0.13223E-03 1542 0.162E-02 0.334E-03
RMM: 23 -0.107508233806E+04 -0.11891E-03 -0.12678E-03 1499 0.155E-02 0.386E-03
RMM: 24 -0.107508245547E+04 -0.11742E-03 -0.12543E-03 1528 0.164E-02 0.440E-03
RMM: 25 -0.107508256965E+04 -0.11418E-03 -0.12227E-03 1520 0.165E-02 0.490E-03
RMM: 26 -0.107508268400E+04 -0.11434E-03 -0.12351E-03 1601 0.175E-02 0.539E-03
RMM: 27 -0.107508279332E+04 -0.10932E-03 -0.11681E-03 1472 0.158E-02 0.587E-03
RMM: 28 -0.107508290136E+04 -0.10805E-03 -0.11638E-03 1522 0.171E-02 0.636E-03
RMM: 29 -0.107508300630E+04 -0.10494E-03 -0.11284E-03 1489 0.164E-02 0.682E-03
RMM: 30 -0.107508311013E+04 -0.10384E-03 -0.11182E-03 1543 0.169E-02 0.728E-03
RMM: 31 -0.107508321103E+04 -0.10090E-03 -0.10886E-03 1500 0.165E-02 0.770E-03
RMM: 32 -0.107508331042E+04 -0.99388E-04 -0.10736E-03 1492 0.165E-02 0.813E-03
RMM: 33 -0.107508340764E+04 -0.97216E-04 -0.10504E-03 1474 0.164E-02 0.856E-03
RMM: 34 -0.107508350259E+04 -0.94954E-04 -0.10293E-03 1469 0.162E-02 0.897E-03
RMM: 35 -0.107508359696E+04 -0.94367E-04 -0.10236E-03 1513 0.163E-02 0.937E-03
RMM: 36 -0.107508368752E+04 -0.90557E-04 -0.97618E-04 1419 0.148E-02
458 T= 689. E= -.10763551E+04 F= -.10750837E+04 E0= -.10750425E+04 EK= 0.13800E+02 SP= -.15E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 665 0.8884
Information: wavefunction orthogonal band 669 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107524440133E+04 -0.16080E+00 -0.12148E+00 3336 0.116E+00 0.307E-01
RMM: 2 -0.107525070734E+04 -0.63060E-02 -0.81602E-02 4125 0.322E-01 0.225E-01
RMM: 3 -0.107525181980E+04 -0.11125E-02 -0.15734E-02 4031 0.112E-01 0.165E-01
RMM: 4 -0.107525212613E+04 -0.30633E-03 -0.54099E-03 3576 0.517E-02 0.987E-02
RMM: 5 -0.107525213263E+04 -0.65004E-05 -0.29413E-03 3088 0.299E-02 0.352E-02
RMM: 6 -0.107525229944E+04 -0.16680E-03 -0.19573E-03 2324 0.162E-02 0.253E-02
RMM: 7 -0.107525245825E+04 -0.15881E-03 -0.17990E-03 2001 0.116E-02 0.142E-02
RMM: 8 -0.107525262564E+04 -0.16739E-03 -0.17117E-03 1996 0.115E-02 0.521E-03
RMM: 9 -0.107525279225E+04 -0.16661E-03 -0.16963E-03 1835 0.104E-02 0.347E-03
RMM: 10 -0.107525295292E+04 -0.16067E-03 -0.16411E-03 1899 0.119E-02 0.222E-03
RMM: 11 -0.107525311290E+04 -0.15998E-03 -0.16438E-03 1905 0.123E-02 0.163E-03
RMM: 12 -0.107525326750E+04 -0.15460E-03 -0.16066E-03 1840 0.133E-02 0.149E-03
RMM: 13 -0.107525342097E+04 -0.15347E-03 -0.15851E-03 1479 0.124E-02 0.196E-03
RMM: 14 -0.107525356948E+04 -0.14851E-03 -0.15490E-03 1483 0.146E-02 0.259E-03
RMM: 15 -0.107525371965E+04 -0.15018E-03 -0.15771E-03 1526 0.160E-02 0.310E-03
RMM: 16 -0.107525386541E+04 -0.14576E-03 -0.15247E-03 1511 0.154E-02 0.363E-03
RMM: 17 -0.107525401092E+04 -0.14551E-03 -0.15178E-03 1496 0.152E-02 0.416E-03
RMM: 18 -0.107525415197E+04 -0.14105E-03 -0.14738E-03 1456 0.153E-02 0.468E-03
RMM: 19 -0.107525429148E+04 -0.13951E-03 -0.14620E-03 1444 0.154E-02 0.514E-03
RMM: 20 -0.107525442867E+04 -0.13719E-03 -0.14430E-03 1487 0.159E-02 0.563E-03
RMM: 21 -0.107525456379E+04 -0.13512E-03 -0.14191E-03 1482 0.154E-02 0.612E-03
RMM: 22 -0.107525469594E+04 -0.13215E-03 -0.13918E-03 1451 0.154E-02 0.656E-03
RMM: 23 -0.107525482598E+04 -0.13003E-03 -0.13719E-03 1452 0.157E-02 0.702E-03
RMM: 24 -0.107525495442E+04 -0.12844E-03 -0.13602E-03 1516 0.162E-02 0.748E-03
RMM: 25 -0.107525507975E+04 -0.12533E-03 -0.13224E-03 1427 0.153E-02 0.794E-03
RMM: 26 -0.107525520274E+04 -0.12299E-03 -0.13028E-03 1453 0.159E-02 0.837E-03
RMM: 27 -0.107525532556E+04 -0.12283E-03 -0.13122E-03 1540 0.168E-02 0.880E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 28 -0.107525544517E+04 -0.11961E-03 -0.12674E-03 1430 0.153E-02 0.925E-03
RMM: 29 -0.107525556248E+04 -0.11731E-03 -0.12537E-03 1458 0.158E-02 0.965E-03
RMM: 30 -0.107525567824E+04 -0.11576E-03 -0.12303E-03 1468 0.157E-02 0.101E-02
RMM: 31 -0.107525579151E+04 -0.11327E-03 -0.12006E-03 1423 0.150E-02 0.105E-02
RMM: 32 -0.107525590352E+04 -0.11201E-03 -0.11950E-03 1479 0.156E-02 0.109E-02
RMM: 33 -0.107525601258E+04 -0.10906E-03 -0.11569E-03 1424 0.150E-02 0.113E-02
RMM: 34 -0.107525612090E+04 -0.10832E-03 -0.11609E-03 1462 0.157E-02 0.117E-02
RMM: 35 -0.107525622700E+04 -0.10610E-03 -0.11373E-03 1430 0.154E-02 0.121E-02
RMM: 36 -0.107525633181E+04 -0.10481E-03 -0.11352E-03 1433 0.157E-02 0.125E-02
RMM: 37 -0.107525643374E+04 -0.10193E-03 -0.11169E-03 1421 0.155E-02 0.129E-02
RMM: 38 -0.107525653234E+04 -0.98597E-04 -0.10825E-03 1431 0.156E-02 0.132E-02
RMM: 39 -0.107525663144E+04 -0.99097E-04 -0.10603E-03 1436 0.154E-02 0.136E-02
RMM: 40 -0.107525672824E+04 -0.96799E-04 -0.10370E-03 1401 0.152E-02 0.140E-02
RMM: 41 -0.107525682345E+04 -0.95214E-04 -0.10222E-03 1428 0.154E-02 0.144E-02
RMM: 42 -0.107525691721E+04 -0.93754E-04 -0.10095E-03 1422 0.156E-02 0.147E-02
RMM: 43 -0.107525701007E+04 -0.92863E-04 -0.10025E-03 1440 0.155E-02 0.151E-02
RMM: 44 -0.107525710015E+04 -0.90082E-04 -0.97039E-04 1415 0.150E-02
459 T= 698. E= -.10763766E+04 F= -.10752571E+04 E0= -.10752153E+04 EK= 0.13982E+02 SP= -.15E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 659 0.8999
Information: wavefunction orthogonal band 660 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107526907926E+04 -0.12069E-01 -0.15192E+00 3329 0.125E+00 0.392E-01
RMM: 2 -0.107527573354E+04 -0.66543E-02 -0.94895E-02 4109 0.344E-01 0.283E-01
RMM: 3 -0.107527654135E+04 -0.80780E-03 -0.17687E-02 3979 0.118E-01 0.166E-01
RMM: 4 -0.107527714045E+04 -0.59910E-03 -0.70719E-03 3658 0.583E-02 0.106E-01
RMM: 5 -0.107527687673E+04 0.26372E-03 -0.26960E-03 3162 0.291E-02 0.534E-02
RMM: 6 -0.107527702110E+04 -0.14437E-03 -0.18344E-03 2621 0.175E-02 0.252E-02
RMM: 7 -0.107527716188E+04 -0.14078E-03 -0.15927E-03 2088 0.124E-02 0.119E-02
RMM: 8 -0.107527728882E+04 -0.12694E-03 -0.13690E-03 1952 0.104E-02 0.653E-03
RMM: 9 -0.107527742214E+04 -0.13331E-03 -0.13691E-03 1975 0.118E-02 0.405E-03
RMM: 10 -0.107527755142E+04 -0.12928E-03 -0.13635E-03 2117 0.152E-02 0.212E-03
RMM: 11 -0.107527767567E+04 -0.12425E-03 -0.12794E-03 1790 0.982E-03 0.188E-03
RMM: 12 -0.107527778969E+04 -0.11402E-03 -0.11919E-03 1768 0.117E-02 0.197E-03
RMM: 13 -0.107527790430E+04 -0.11460E-03 -0.12111E-03 1555 0.135E-02 0.246E-03
RMM: 14 -0.107527801323E+04 -0.10893E-03 -0.11746E-03 1602 0.159E-02 0.286E-03
RMM: 15 -0.107527812114E+04 -0.10791E-03 -0.11579E-03 1518 0.154E-02 0.345E-03
RMM: 16 -0.107527822358E+04 -0.10244E-03 -0.11029E-03 1541 0.158E-02 0.390E-03
RMM: 17 -0.107527832569E+04 -0.10211E-03 -0.10964E-03 1519 0.160E-02 0.436E-03
RMM: 18 -0.107527842151E+04 -0.95818E-04 -0.10349E-03 1530 0.162E-02 0.484E-03
RMM: 19 -0.107527851677E+04 -0.95264E-04 -0.10331E-03 1509 0.164E-02 0.541E-03
RMM: 20 -0.107527860949E+04 -0.92714E-04 -0.10038E-03 1578 0.166E-02 0.578E-03
RMM: 21 -0.107527869838E+04 -0.88898E-04 -0.96244E-04 1551 0.153E-02
460 T= 702. E= -.10763552E+04 F= -.10752787E+04 E0= -.10752365E+04 EK= 0.14058E+02 SP= -.15E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 657 0.8679
Information: wavefunction orthogonal band 658 0.8717
Information: wavefunction orthogonal band 660 0.8812
Information: wavefunction orthogonal band 661 0.8967
Information: wavefunction orthogonal band 654 0.8602
Information: wavefunction orthogonal band 655 0.8857
Information: wavefunction orthogonal band 659 0.8989
Information: wavefunction orthogonal band 660 0.8904
Information: wavefunction orthogonal band 664 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107536896953E+04 -0.90360E-01 -0.15932E+00 3363 0.128E+00 0.396E-01
RMM: 2 -0.107537630794E+04 -0.73384E-02 -0.10652E-01 4121 0.352E-01 0.297E-01
RMM: 3 -0.107537737789E+04 -0.10700E-02 -0.22518E-02 4085 0.126E-01 0.191E-01
RMM: 4 -0.107537782949E+04 -0.45160E-03 -0.67965E-03 3674 0.594E-02 0.106E-01
RMM: 5 -0.107537765040E+04 0.17908E-03 -0.29538E-03 3242 0.314E-02 0.557E-02
RMM: 6 -0.107537774434E+04 -0.93935E-04 -0.17093E-03 2352 0.170E-02 0.291E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 7 -0.107537789224E+04 -0.14790E-03 -0.15975E-03 2154 0.141E-02 0.125E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 8 -0.107537802463E+04 -0.13238E-03 -0.14113E-03 1923 0.108E-02 0.729E-03
RMM: 9 -0.107537815627E+04 -0.13165E-03 -0.13552E-03 1864 0.126E-02 0.472E-03
RMM: 10 -0.107537829516E+04 -0.13888E-03 -0.14751E-03 2220 0.178E-02 0.202E-03
RMM: 11 -0.107537842441E+04 -0.12925E-03 -0.13320E-03 1854 0.111E-02 0.175E-03
RMM: 12 -0.107537855022E+04 -0.12581E-03 -0.13213E-03 1883 0.128E-02 0.218E-03
RMM: 13 -0.107537867219E+04 -0.12197E-03 -0.12807E-03 1595 0.128E-02 0.284E-03
RMM: 14 -0.107537879261E+04 -0.12041E-03 -0.12731E-03 1576 0.149E-02 0.311E-03
RMM: 15 -0.107537891160E+04 -0.11900E-03 -0.12689E-03 1571 0.160E-02 0.362E-03
RMM: 16 -0.107537902988E+04 -0.11828E-03 -0.12592E-03 1600 0.162E-02 0.423E-03
RMM: 17 -0.107537914212E+04 -0.11224E-03 -0.11849E-03 1465 0.148E-02 0.471E-03
RMM: 18 -0.107537925483E+04 -0.11271E-03 -0.12055E-03 1568 0.175E-02 0.496E-03
RMM: 19 -0.107537936692E+04 -0.11209E-03 -0.12075E-03 1627 0.171E-02 0.513E-03
RMM: 20 -0.107537947553E+04 -0.10861E-03 -0.11581E-03 1577 0.151E-02 0.507E-03
RMM: 21 -0.107537958009E+04 -0.10456E-03 -0.11168E-03 1529 0.155E-02 0.517E-03
RMM: 22 -0.107537968623E+04 -0.10613E-03 -0.11454E-03 1626 0.171E-02 0.553E-03
RMM: 23 -0.107537978902E+04 -0.10279E-03 -0.11017E-03 1526 0.152E-02 0.597E-03
RMM: 24 -0.107537988902E+04 -0.99998E-04 -0.10715E-03 1534 0.153E-02 0.648E-03
RMM: 25 -0.107537998874E+04 -0.99727E-04 -0.10805E-03 1571 0.164E-02 0.692E-03
RMM: 26 -0.107538008609E+04 -0.97348E-04 -0.10523E-03 1505 0.159E-02 0.743E-03
RMM: 27 -0.107538018063E+04 -0.94542E-04 -0.10239E-03 1526 0.159E-02 0.794E-03
RMM: 28 -0.107538027494E+04 -0.94307E-04 -0.10213E-03 1544 0.165E-02 0.843E-03
RMM: 29 -0.107538036704E+04 -0.92096E-04 -0.10031E-03 1523 0.165E-02 0.892E-03
RMM: 30 -0.107538045803E+04 -0.90990E-04 -0.98961E-04 1515 0.163E-02
461 T= 709. E= -.10763518E+04 F= -.10753805E+04 E0= -.10753391E+04 EK= 0.14198E+02 SP= -.15E+02 SK= 0.15E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107560452611E+04 -0.22416E+00 -0.10636E+00 3374 0.103E+00 0.322E-01
RMM: 2 -0.107560971361E+04 -0.51875E-02 -0.69498E-02 4067 0.275E-01 0.243E-01
RMM: 3 -0.107561058210E+04 -0.86850E-03 -0.15452E-02 3870 0.988E-02 0.142E-01
RMM: 4 -0.107561097285E+04 -0.39074E-03 -0.47478E-03 3488 0.465E-02 0.791E-02
RMM: 5 -0.107561093156E+04 0.41286E-04 -0.21438E-03 2842 0.244E-02 0.469E-02
RMM: 6 -0.107561101928E+04 -0.87716E-04 -0.13629E-03 2151 0.153E-02 0.192E-02
RMM: 7 -0.107561114664E+04 -0.12736E-03 -0.13670E-03 2148 0.149E-02 0.883E-03
RMM: 8 -0.107561126267E+04 -0.11603E-03 -0.12148E-03 1930 0.107E-02 0.620E-03
RMM: 9 -0.107561137772E+04 -0.11505E-03 -0.11803E-03 1802 0.111E-02 0.345E-03
RMM: 10 -0.107561149432E+04 -0.11660E-03 -0.12396E-03 2151 0.160E-02 0.157E-03
RMM: 11 -0.107561160645E+04 -0.11213E-03 -0.11738E-03 1855 0.125E-02 0.147E-03
RMM: 12 -0.107561171450E+04 -0.10804E-03 -0.11400E-03 1850 0.137E-02 0.190E-03
RMM: 13 -0.107561182301E+04 -0.10851E-03 -0.11611E-03 1642 0.153E-02 0.241E-03
RMM: 14 -0.107561192978E+04 -0.10678E-03 -0.11400E-03 1549 0.157E-02 0.300E-03
RMM: 15 -0.107561203661E+04 -0.10682E-03 -0.11503E-03 1577 0.165E-02 0.349E-03
RMM: 16 -0.107561214155E+04 -0.10494E-03 -0.11200E-03 1557 0.156E-02 0.410E-03
RMM: 17 -0.107561224545E+04 -0.10391E-03 -0.11080E-03 1536 0.152E-02 0.460E-03
RMM: 18 -0.107561234535E+04 -0.99892E-04 -0.10640E-03 1435 0.149E-02 0.512E-03
RMM: 19 -0.107561244817E+04 -0.10283E-03 -0.11168E-03 1625 0.177E-02 0.565E-03
RMM: 20 -0.107561254813E+04 -0.99959E-04 -0.10720E-03 1478 0.152E-02 0.619E-03
RMM: 21 -0.107561264638E+04 -0.98248E-04 -0.10548E-03 1498 0.152E-02 0.669E-03
RMM: 22 -0.107561274386E+04 -0.97484E-04 -0.10519E-03 1535 0.159E-02 0.718E-03
RMM: 23 -0.107561283932E+04 -0.95457E-04 -0.10296E-03 1464 0.155E-02 0.766E-03
RMM: 24 -0.107561293458E+04 -0.95264E-04 -0.10371E-03 1540 0.165E-02 0.817E-03
RMM: 25 -0.107561302766E+04 -0.93078E-04 -0.99888E-04 1478 0.155E-02
462 T= 721. E= -.10763725E+04 F= -.10756130E+04 E0= -.10755726E+04 EK= 0.14441E+02 SP= -.15E+02 SK= 0.10E-02
Information: wavefunction orthogonal band 758 0.8942
Information: wavefunction orthogonal band 760 0.8966
Information: wavefunction orthogonal band 764 0.8886
Information: wavefunction orthogonal band 770 0.8656
Information: wavefunction orthogonal band 768 0.8619
Information: wavefunction orthogonal band 770 0.8401
Information: wavefunction orthogonal band 771 0.8657
Information: wavefunction orthogonal band 772 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107567751496E+04 -0.64580E-01 -0.11081E+00 3349 0.105E+00 0.335E-01
RMM: 2 -0.107568320889E+04 -0.56939E-02 -0.76388E-02 4066 0.280E-01 0.257E-01
RMM: 3 -0.107568423476E+04 -0.10259E-02 -0.17305E-02 3887 0.101E-01 0.179E-01
RMM: 4 -0.107568453188E+04 -0.29712E-03 -0.60223E-03 3499 0.499E-02 0.105E-01
RMM: 5 -0.107568442855E+04 0.10333E-03 -0.26657E-03 3068 0.267E-02 0.439E-02
RMM: 6 -0.107568458958E+04 -0.16103E-03 -0.19024E-03 2211 0.153E-02 0.199E-02
RMM: 7 -0.107568474939E+04 -0.15981E-03 -0.16829E-03 2031 0.123E-02 0.103E-02
RMM: 8 -0.107568490178E+04 -0.15239E-03 -0.15951E-03 1934 0.115E-02 0.599E-03
RMM: 9 -0.107568505378E+04 -0.15200E-03 -0.15642E-03 1898 0.129E-02 0.290E-03
RMM: 10 -0.107568520684E+04 -0.15306E-03 -0.15931E-03 2057 0.145E-02 0.229E-03
RMM: 11 -0.107568534765E+04 -0.14081E-03 -0.14423E-03 1761 0.105E-02 0.186E-03
RMM: 12 -0.107568548749E+04 -0.13984E-03 -0.14546E-03 1839 0.135E-02 0.178E-03
RMM: 13 -0.107568562252E+04 -0.13504E-03 -0.14154E-03 1556 0.135E-02 0.197E-03
RMM: 14 -0.107568575472E+04 -0.13220E-03 -0.13903E-03 1516 0.146E-02 0.306E-03
RMM: 15 -0.107568588333E+04 -0.12860E-03 -0.13565E-03 1539 0.153E-02 0.246E-03
RMM: 16 -0.107568601189E+04 -0.12856E-03 -0.13544E-03 1617 0.157E-02 0.207E-03
RMM: 17 -0.107568613507E+04 -0.12318E-03 -0.12972E-03 1518 0.146E-02 0.185E-03
RMM: 18 -0.107568625629E+04 -0.12122E-03 -0.12821E-03 1521 0.157E-02 0.204E-03
RMM: 19 -0.107568637612E+04 -0.11982E-03 -0.12727E-03 1557 0.159E-02 0.231E-03
RMM: 20 -0.107568649289E+04 -0.11677E-03 -0.12351E-03 1473 0.145E-02 0.285E-03
RMM: 21 -0.107568660511E+04 -0.11222E-03 -0.11896E-03 1458 0.149E-02 0.349E-03
RMM: 22 -0.107568671841E+04 -0.11330E-03 -0.12189E-03 1533 0.168E-02 0.409E-03
RMM: 23 -0.107568682774E+04 -0.10932E-03 -0.11682E-03 1478 0.152E-02 0.466E-03
RMM: 24 -0.107568693564E+04 -0.10791E-03 -0.11554E-03 1507 0.157E-02 0.522E-03
RMM: 25 -0.107568704219E+04 -0.10655E-03 -0.11388E-03 1505 0.158E-02 0.574E-03
RMM: 26 -0.107568714594E+04 -0.10375E-03 -0.11099E-03 1497 0.154E-02 0.630E-03
RMM: 27 -0.107568724805E+04 -0.10211E-03 -0.10941E-03 1473 0.156E-02 0.686E-03
RMM: 28 -0.107568734907E+04 -0.10103E-03 -0.10846E-03 1488 0.161E-02 0.738E-03
RMM: 29 -0.107568744828E+04 -0.99210E-04 -0.10779E-03 1493 0.164E-02 0.790E-03
RMM: 30 -0.107568754638E+04 -0.98095E-04 -0.10539E-03 1492 0.156E-02 0.843E-03
RMM: 31 -0.107568764143E+04 -0.95053E-04 -0.10174E-03 1433 0.150E-02 0.894E-03
RMM: 32 -0.107568773766E+04 -0.96225E-04 -0.10390E-03 1532 0.163E-02 0.942E-03
RMM: 33 -0.107568783010E+04 -0.92446E-04 -0.99026E-04 1416 0.146E-02
463 T= 725. E= -.10763838E+04 F= -.10756878E+04 E0= -.10756476E+04 EK= 0.14528E+02 SP= -.15E+02 SK= 0.42E-03
Information: wavefunction orthogonal band 749 0.8923
Information: wavefunction orthogonal band 757 0.8956
Information: wavefunction orthogonal band 767 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107546573885E+04 0.22200E+00 -0.12559E+00 3330 0.114E+00 0.340E-01
RMM: 2 -0.107547195835E+04 -0.62195E-02 -0.84143E-02 4124 0.312E-01 0.259E-01
RMM: 3 -0.107547290821E+04 -0.94985E-03 -0.17255E-02 3993 0.108E-01 0.166E-01
RMM: 4 -0.107547329179E+04 -0.38358E-03 -0.54017E-03 3484 0.515E-02 0.838E-02
RMM: 5 -0.107547319466E+04 0.97136E-04 -0.24233E-03 3127 0.273E-02 0.405E-02
RMM: 6 -0.107547330717E+04 -0.11251E-03 -0.15354E-03 2277 0.156E-02 0.204E-02
RMM: 7 -0.107547344575E+04 -0.13858E-03 -0.14285E-03 2046 0.127E-02 0.111E-02
RMM: 8 -0.107547356318E+04 -0.11744E-03 -0.12635E-03 1899 0.975E-03 0.576E-03
RMM: 9 -0.107547368138E+04 -0.11819E-03 -0.12163E-03 1770 0.113E-02 0.338E-03
RMM: 10 -0.107547380318E+04 -0.12180E-03 -0.13146E-03 2313 0.185E-02 0.159E-03
RMM: 11 -0.107547391793E+04 -0.11474E-03 -0.11931E-03 1787 0.114E-02 0.146E-03
RMM: 12 -0.107547402795E+04 -0.11003E-03 -0.11658E-03 1845 0.139E-02 0.194E-03
RMM: 13 -0.107547413494E+04 -0.10698E-03 -0.11323E-03 1521 0.144E-02 0.264E-03
RMM: 14 -0.107547424509E+04 -0.11015E-03 -0.11981E-03 1760 0.186E-02 0.303E-03
RMM: 15 -0.107547435085E+04 -0.10576E-03 -0.11203E-03 1445 0.139E-02 0.372E-03
RMM: 16 -0.107547445366E+04 -0.10281E-03 -0.11055E-03 1538 0.152E-02 0.429E-03
RMM: 17 -0.107547455511E+04 -0.10144E-03 -0.10868E-03 1471 0.150E-02 0.487E-03
RMM: 18 -0.107547465370E+04 -0.98591E-04 -0.10749E-03 1541 0.163E-02 0.545E-03
RMM: 19 -0.107547475061E+04 -0.96915E-04 -0.10501E-03 1496 0.158E-02 0.598E-03
RMM: 20 -0.107547484691E+04 -0.96291E-04 -0.10434E-03 1537 0.164E-02 0.655E-03
RMM: 21 -0.107547494096E+04 -0.94059E-04 -0.10171E-03 1510 0.158E-02 0.709E-03
RMM: 22 -0.107547503255E+04 -0.91584E-04 -0.99268E-04 1498 0.159E-02
464 T= 716. E= -.10763665E+04 F= -.10754750E+04 E0= -.10754340E+04 EK= 0.14345E+02 SP= -.15E+02 SK= 0.10E-03
Information: wavefunction orthogonal band 656 0.8904
Information: wavefunction orthogonal band 657 0.8998
Information: wavefunction orthogonal band 658 0.8977
Information: wavefunction orthogonal band 654 0.8988
Information: wavefunction orthogonal band 657 0.8960
Information: wavefunction orthogonal band 761 0.8968
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107524481197E+04 0.23013E+00 -0.15468E+00 3363 0.126E+00 0.383E-01
RMM: 2 -0.107525185218E+04 -0.70402E-02 -0.10157E-01 4137 0.350E-01 0.293E-01
RMM: 3 -0.107525253201E+04 -0.67983E-03 -0.19596E-02 4053 0.124E-01 0.177E-01
RMM: 4 -0.107525314222E+04 -0.61021E-03 -0.74430E-03 3660 0.615E-02 0.107E-01
RMM: 5 -0.107525283319E+04 0.30904E-03 -0.24719E-03 3174 0.301E-02 0.574E-02
RMM: 6 -0.107525294788E+04 -0.11470E-03 -0.16711E-03 2692 0.183E-02 0.273E-02
RMM: 7 -0.107525307182E+04 -0.12394E-03 -0.13532E-03 2125 0.132E-02 0.134E-02
RMM: 8 -0.107525318091E+04 -0.10909E-03 -0.12184E-03 1983 0.106E-02 0.793E-03
RMM: 9 -0.107525329470E+04 -0.11379E-03 -0.11747E-03 1916 0.113E-02 0.531E-03
RMM: 10 -0.107525341372E+04 -0.11902E-03 -0.12566E-03 2199 0.153E-02 0.285E-03
RMM: 11 -0.107525352279E+04 -0.10907E-03 -0.11286E-03 1824 0.985E-03 0.223E-03
RMM: 12 -0.107525363020E+04 -0.10741E-03 -0.11234E-03 1901 0.120E-02 0.273E-03
RMM: 13 -0.107525373349E+04 -0.10329E-03 -0.10793E-03 1541 0.123E-02 0.331E-03
RMM: 14 -0.107525383887E+04 -0.10538E-03 -0.11433E-03 1721 0.171E-02 0.424E-03
RMM: 15 -0.107525394165E+04 -0.10278E-03 -0.11029E-03 1562 0.154E-02 0.466E-03
RMM: 16 -0.107525404254E+04 -0.10089E-03 -0.10769E-03 1544 0.155E-02 0.534E-03
RMM: 17 -0.107525414255E+04 -0.10001E-03 -0.10715E-03 1516 0.161E-02 0.617E-03
RMM: 18 -0.107525424120E+04 -0.98655E-04 -0.10633E-03 1538 0.166E-02 0.684E-03
RMM: 19 -0.107525433833E+04 -0.97133E-04 -0.10453E-03 1530 0.164E-02 0.755E-03
RMM: 20 -0.107525443313E+04 -0.94796E-04 -0.10195E-03 1488 0.163E-02 0.817E-03
RMM: 21 -0.107525452841E+04 -0.95285E-04 -0.10359E-03 1572 0.172E-02 0.883E-03
RMM: 22 -0.107525462058E+04 -0.92166E-04 -0.98867E-04 1476 0.160E-02
465 T= 706. E= -.10763455E+04 F= -.10752546E+04 E0= -.10752125E+04 EK= 0.14150E+02 SP= -.15E+02 SK= 0.28E-04
Information: wavefunction orthogonal band 657 0.8850
Information: wavefunction orthogonal band 658 0.8889
Information: wavefunction orthogonal band 659 0.8825
Information: wavefunction orthogonal band 660 0.8911
Information: wavefunction orthogonal band 665 0.9000
Information: wavefunction orthogonal band 734 0.8997
Information: wavefunction orthogonal band 744 0.8979
Information: wavefunction orthogonal band 747 0.8901
Information: wavefunction orthogonal band 750 0.8882
Information: wavefunction orthogonal band 751 0.8989
Information: wavefunction orthogonal band 752 0.8727
Information: wavefunction orthogonal band 754 0.8641
Information: wavefunction orthogonal band 758 0.8778
Information: wavefunction orthogonal band 761 0.8810
Information: wavefunction orthogonal band 654 0.8686
Information: wavefunction orthogonal band 655 0.8862
Information: wavefunction orthogonal band 656 0.8953
Information: wavefunction orthogonal band 657 0.8829
Information: wavefunction orthogonal band 658 0.8983
Information: wavefunction orthogonal band 660 0.8982
Information: wavefunction orthogonal band 661 0.8913
Information: wavefunction orthogonal band 663 0.8991
Information: wavefunction orthogonal band 747 0.8977
Information: wavefunction orthogonal band 751 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107532855704E+04 -0.74029E-01 -0.14397E+00 3358 0.123E+00 0.411E-01
RMM: 2 -0.107533546255E+04 -0.69055E-02 -0.10307E-01 4165 0.343E-01 0.315E-01
RMM: 3 -0.107533620949E+04 -0.74694E-03 -0.20387E-02 4054 0.122E-01 0.203E-01
RMM: 4 -0.107533683211E+04 -0.62262E-03 -0.90016E-03 3671 0.622E-02 0.117E-01
RMM: 5 -0.107533654333E+04 0.28877E-03 -0.34977E-03 3220 0.314E-02 0.582E-02
RMM: 6 -0.107533670736E+04 -0.16403E-03 -0.24815E-03 2792 0.187E-02 0.314E-02
RMM: 7 -0.107533691748E+04 -0.21012E-03 -0.21951E-03 2295 0.138E-02 0.156E-02
RMM: 8 -0.107533709634E+04 -0.17886E-03 -0.19446E-03 1967 0.969E-03 0.868E-03
RMM: 9 -0.107533728458E+04 -0.18824E-03 -0.19207E-03 1897 0.111E-02 0.754E-03
RMM: 10 -0.107533747694E+04 -0.19237E-03 -0.19910E-03 2177 0.151E-02 0.471E-03
RMM: 11 -0.107533765622E+04 -0.17928E-03 -0.18306E-03 1748 0.907E-03 0.302E-03
RMM: 12 -0.107533783324E+04 -0.17701E-03 -0.18185E-03 1813 0.126E-02 0.350E-03
RMM: 13 -0.107533800758E+04 -0.17434E-03 -0.18000E-03 1604 0.144E-02 0.394E-03
RMM: 14 -0.107533818428E+04 -0.17670E-03 -0.18442E-03 1676 0.174E-02 0.533E-03
RMM: 15 -0.107533835430E+04 -0.17003E-03 -0.17597E-03 1481 0.138E-02 0.591E-03
RMM: 16 -0.107533852131E+04 -0.16701E-03 -0.17245E-03 1511 0.149E-02 0.720E-03
RMM: 17 -0.107533868564E+04 -0.16433E-03 -0.17078E-03 1537 0.158E-02 0.804E-03
RMM: 18 -0.107533884717E+04 -0.16152E-03 -0.16914E-03 1520 0.168E-02 0.872E-03
RMM: 19 -0.107533900767E+04 -0.16051E-03 -0.16671E-03 1570 0.166E-02 0.102E-02
RMM: 20 -0.107533916368E+04 -0.15601E-03 -0.16407E-03 1532 0.164E-02 0.107E-02
RMM: 21 -0.107533931602E+04 -0.15234E-03 -0.15822E-03 1469 0.153E-02 0.118E-02
RMM: 22 -0.107533946618E+04 -0.15016E-03 -0.15806E-03 1532 0.165E-02 0.124E-02
RMM: 23 -0.107533961254E+04 -0.14636E-03 -0.15353E-03 1462 0.155E-02 0.130E-02
RMM: 24 -0.107533975667E+04 -0.14413E-03 -0.15184E-03 1548 0.163E-02 0.138E-02
RMM: 25 -0.107533989653E+04 -0.13987E-03 -0.14664E-03 1458 0.155E-02 0.146E-02
RMM: 26 -0.107534003421E+04 -0.13767E-03 -0.14588E-03 1542 0.172E-02 0.152E-02
RMM: 27 -0.107534016953E+04 -0.13532E-03 -0.14297E-03 1522 0.161E-02 0.158E-02
RMM: 28 -0.107534030061E+04 -0.13108E-03 -0.13784E-03 1474 0.155E-02 0.165E-02
RMM: 29 -0.107534042950E+04 -0.12889E-03 -0.13594E-03 1486 0.159E-02 0.173E-02
RMM: 30 -0.107534055534E+04 -0.12584E-03 -0.13344E-03 1510 0.160E-02 0.179E-02
RMM: 31 -0.107534067749E+04 -0.12215E-03 -0.12920E-03 1457 0.155E-02 0.185E-02
RMM: 32 -0.107534079735E+04 -0.11986E-03 -0.12737E-03 1490 0.161E-02 0.191E-02
RMM: 33 -0.107534091487E+04 -0.11753E-03 -0.12494E-03 1491 0.158E-02 0.198E-02
RMM: 34 -0.107534102838E+04 -0.11351E-03 -0.12075E-03 1428 0.151E-02 0.204E-02
RMM: 35 -0.107534113908E+04 -0.11070E-03 -0.11822E-03 1468 0.155E-02 0.209E-02
RMM: 36 -0.107534124669E+04 -0.10761E-03 -0.11607E-03 1462 0.161E-02 0.215E-02
RMM: 37 -0.107534135349E+04 -0.10680E-03 -0.11464E-03 1486 0.159E-02 0.220E-02
RMM: 38 -0.107534145468E+04 -0.10119E-03 -0.10868E-03 1416 0.148E-02 0.224E-02
RMM: 39 -0.107534155469E+04 -0.10001E-03 -0.10753E-03 1452 0.160E-02 0.229E-02
RMM: 40 -0.107534165251E+04 -0.97824E-04 -0.10578E-03 1472 0.163E-02 0.234E-02
RMM: 41 -0.107534174845E+04 -0.95942E-04 -0.10377E-03 1492 0.158E-02 0.239E-02
RMM: 42 -0.107534184096E+04 -0.92509E-04 -0.98795E-04 1398 0.146E-02
466 T= 710. E= -.10763590E+04 F= -.10753418E+04 E0= -.10752978E+04 EK= 0.14228E+02 SP= -.15E+02 SK= 0.48E-05
Information: wavefunction orthogonal band 656 0.8743
Information: wavefunction orthogonal band 657 0.8877
Information: wavefunction orthogonal band 658 0.8790
Information: wavefunction orthogonal band 659 0.8845
Information: wavefunction orthogonal band 660 0.8917
Information: wavefunction orthogonal band 661 0.8943
Information: wavefunction orthogonal band 738 0.8941
Information: wavefunction orthogonal band 655 0.8893
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107557537739E+04 -0.23363E+00 -0.11961E+00 3361 0.113E+00 0.352E-01
RMM: 2 -0.107558133044E+04 -0.59530E-02 -0.85428E-02 4157 0.308E-01 0.268E-01
RMM: 3 -0.107558244863E+04 -0.11182E-02 -0.18144E-02 4137 0.110E-01 0.195E-01
RMM: 4 -0.107558278362E+04 -0.33499E-03 -0.61077E-03 3627 0.524E-02 0.119E-01
RMM: 5 -0.107558254402E+04 0.23960E-03 -0.25711E-03 3103 0.302E-02 0.376E-02
RMM: 6 -0.107558265585E+04 -0.11184E-03 -0.15476E-03 2414 0.161E-02 0.222E-02
RMM: 7 -0.107558278008E+04 -0.12423E-03 -0.13549E-03 2075 0.116E-02 0.121E-02
RMM: 8 -0.107558289422E+04 -0.11413E-03 -0.12276E-03 1976 0.103E-02 0.493E-03
RMM: 9 -0.107558300652E+04 -0.11231E-03 -0.11505E-03 1793 0.101E-02 0.330E-03
RMM: 10 -0.107558312058E+04 -0.11405E-03 -0.11959E-03 1960 0.134E-02 0.158E-03
RMM: 11 -0.107558322478E+04 -0.10420E-03 -0.10890E-03 1822 0.112E-02 0.124E-03
RMM: 12 -0.107558332921E+04 -0.10443E-03 -0.11097E-03 1754 0.136E-02 0.125E-03
RMM: 13 -0.107558342673E+04 -0.97524E-04 -0.10393E-03 1447 0.136E-02 0.151E-03
RMM: 14 -0.107558352703E+04 -0.10030E-03 -0.10817E-03 1558 0.164E-02 0.208E-03
RMM: 15 -0.107558362428E+04 -0.97252E-04 -0.10389E-03 1455 0.148E-02 0.248E-03
RMM: 16 -0.107558372042E+04 -0.96144E-04 -0.10328E-03 1478 0.143E-02 0.289E-03
RMM: 17 -0.107558381104E+04 -0.90613E-04 -0.95578E-04 1325 0.127E-02
467 T= 721. E= -.10763804E+04 F= -.10755838E+04 E0= -.10755411E+04 EK= 0.14448E+02 SP= -.15E+02 SK= 0.28E-04
Information: wavefunction orthogonal band 656 0.8768
Information: wavefunction orthogonal band 657 0.8961
Information: wavefunction orthogonal band 668 0.8896
Information: wavefunction orthogonal band 669 0.8869
Information: wavefunction orthogonal band 671 0.8946
Information: wavefunction orthogonal band 672 0.8797
Information: wavefunction orthogonal band 673 0.8806
Information: wavefunction orthogonal band 674 0.8856
Information: wavefunction orthogonal band 675 0.8893
Information: wavefunction orthogonal band 676 0.8747
Information: wavefunction orthogonal band 677 0.8959
Information: wavefunction orthogonal band 678 0.8944
Information: wavefunction orthogonal band 679 0.8944
Information: wavefunction orthogonal band 680 0.8875
Information: wavefunction orthogonal band 681 0.8891
Information: wavefunction orthogonal band 682 0.8925
Information: wavefunction orthogonal band 683 0.8920
Information: wavefunction orthogonal band 685 0.8958
Information: wavefunction orthogonal band 687 0.8996
Information: wavefunction orthogonal band 688 0.8952
Information: wavefunction orthogonal band 692 0.8950
Information: wavefunction orthogonal band 694 0.8995
Information: wavefunction orthogonal band 697 0.8997
Information: wavefunction orthogonal band 698 0.8962
Information: wavefunction orthogonal band 701 0.8986
Information: wavefunction orthogonal band 716 0.8975
Information: wavefunction orthogonal band 717 0.8986
Information: wavefunction orthogonal band 730 0.8926
Information: wavefunction orthogonal band 734 0.8976
Information: wavefunction orthogonal band 737 0.8651
Information: wavefunction orthogonal band 738 0.8971
Information: wavefunction orthogonal band 740 0.8685
Information: wavefunction orthogonal band 744 0.9000
Information: wavefunction orthogonal band 747 0.8983
Information: wavefunction orthogonal band 748 0.8889
Information: wavefunction orthogonal band 749 0.8929
Information: wavefunction orthogonal band 750 0.8907
Information: wavefunction orthogonal band 657 0.8783
Information: wavefunction orthogonal band 658 0.8852
Information: wavefunction orthogonal band 663 0.8856
Information: wavefunction orthogonal band 664 0.8893
Information: wavefunction orthogonal band 665 0.8883
Information: wavefunction orthogonal band 666 0.8937
Information: wavefunction orthogonal band 668 0.8939
Information: wavefunction orthogonal band 669 0.8984
Information: wavefunction orthogonal band 670 0.8966
Information: wavefunction orthogonal band 672 0.8845
Information: wavefunction orthogonal band 673 0.8897
Information: wavefunction orthogonal band 676 0.8987
Information: wavefunction orthogonal band 679 0.8947
Information: wavefunction orthogonal band 680 0.8935
Information: wavefunction orthogonal band 682 0.8973
Information: wavefunction orthogonal band 683 0.8971
Information: wavefunction orthogonal band 688 0.8994
Information: wavefunction orthogonal band 693 0.8967
Information: wavefunction orthogonal band 729 0.8971
Information: wavefunction orthogonal band 732 0.8893
Information: wavefunction orthogonal band 734 0.8986
Information: wavefunction orthogonal band 748 0.8822
Information: wavefunction orthogonal band 751 0.8924
Information: wavefunction orthogonal band 754 0.8794
Information: wavefunction orthogonal band 755 0.8908
Information: wavefunction orthogonal band 756 0.8832
Information: wavefunction orthogonal band 757 0.8970
Information: wavefunction orthogonal band 758 0.8737
Information: wavefunction orthogonal band 759 0.8678
Information: wavefunction orthogonal band 760 0.8284
Information: wavefunction orthogonal band 761 0.8306
Information: wavefunction orthogonal band 762 0.8631
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107562913860E+04 -0.45418E-01 -0.13950E+00 3346 0.121E+00 0.389E-01
RMM: 2 -0.107563587426E+04 -0.67357E-02 -0.96913E-02 4157 0.330E-01 0.293E-01
RMM: 3 -0.107563679750E+04 -0.92324E-03 -0.19913E-02 4141 0.117E-01 0.190E-01
RMM: 4 -0.107563727280E+04 -0.47530E-03 -0.69948E-03 3598 0.572E-02 0.991E-02
RMM: 5 -0.107563707435E+04 0.19845E-03 -0.27756E-03 3204 0.301E-02 0.543E-02
RMM: 6 -0.107563715851E+04 -0.84168E-04 -0.16048E-03 2527 0.170E-02 0.304E-02
RMM: 7 -0.107563728568E+04 -0.12717E-03 -0.14459E-03 2256 0.133E-02 0.148E-02
RMM: 8 -0.107563739488E+04 -0.10920E-03 -0.12320E-03 1936 0.101E-02 0.647E-03
RMM: 9 -0.107563750690E+04 -0.11202E-03 -0.11566E-03 1847 0.119E-02 0.432E-03
RMM: 10 -0.107563762895E+04 -0.12205E-03 -0.13113E-03 2235 0.180E-02 0.245E-03
RMM: 11 -0.107563773887E+04 -0.10993E-03 -0.11338E-03 1808 0.982E-03 0.208E-03
RMM: 12 -0.107563784481E+04 -0.10593E-03 -0.11114E-03 1725 0.116E-02 0.230E-03
RMM: 13 -0.107563794928E+04 -0.10448E-03 -0.11061E-03 1560 0.136E-02 0.289E-03
RMM: 14 -0.107563805396E+04 -0.10467E-03 -0.11249E-03 1628 0.153E-02 0.323E-03
RMM: 15 -0.107563815426E+04 -0.10031E-03 -0.10646E-03 1476 0.139E-02 0.366E-03
RMM: 16 -0.107563825658E+04 -0.10231E-03 -0.11035E-03 1623 0.161E-02 0.414E-03
RMM: 17 -0.107563835339E+04 -0.96815E-04 -0.10353E-03 1462 0.143E-02 0.444E-03
RMM: 18 -0.107563845034E+04 -0.96947E-04 -0.10413E-03 1578 0.158E-02 0.431E-03
RMM: 19 -0.107563854758E+04 -0.97238E-04 -0.10526E-03 1720 0.166E-02 0.407E-03
RMM: 20 -0.107563864200E+04 -0.94426E-04 -0.10148E-03 1520 0.152E-02 0.404E-03
RMM: 21 -0.107563873511E+04 -0.93107E-04 -0.10101E-03 1503 0.159E-02 0.419E-03
RMM: 22 -0.107563882755E+04 -0.92438E-04 -0.10032E-03 1503 0.160E-02 0.454E-03
RMM: 23 -0.107563891957E+04 -0.92020E-04 -0.10004E-03 1516 0.164E-02 0.509E-03
RMM: 24 -0.107563901045E+04 -0.90887E-04 -0.98466E-04 1532 0.157E-02
468 T= 723. E= -.10763831E+04 F= -.10756390E+04 E0= -.10756006E+04 EK= 0.14492E+02 SP= -.15E+02 SK= 0.28E-03
Information: wavefunction orthogonal band 656 0.8948
Information: wavefunction orthogonal band 657 0.8766
Information: wavefunction orthogonal band 658 0.8961
Information: wavefunction orthogonal band 659 0.8957
Information: wavefunction orthogonal band 730 0.8879
Information: wavefunction orthogonal band 739 0.8753
Information: wavefunction orthogonal band 657 0.8917
Information: wavefunction orthogonal band 658 0.8889
Information: wavefunction orthogonal band 659 0.8862
Information: wavefunction orthogonal band 660 0.8911
Information: wavefunction orthogonal band 744 0.8702
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107545450760E+04 0.18441E+00 -0.15446E+00 3330 0.128E+00 0.333E-01
RMM: 2 -0.107546215109E+04 -0.76435E-02 -0.10066E-01 4157 0.358E-01 0.248E-01
RMM: 3 -0.107546316264E+04 -0.10116E-02 -0.17239E-02 4088 0.119E-01 0.169E-01
RMM: 4 -0.107546328234E+04 -0.11970E-03 -0.51928E-03 3460 0.564E-02 0.524E-02
RMM: 5 -0.107546343689E+04 -0.15455E-03 -0.24286E-03 3298 0.295E-02 0.427E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 6 -0.107546348144E+04 -0.44552E-04 -0.12553E-03 2148 0.157E-02 0.288E-02
RMM: 7 -0.107546358854E+04 -0.10710E-03 -0.12399E-03 2343 0.145E-02 0.126E-02
RMM: 8 -0.107546368205E+04 -0.93514E-04 -0.10030E-03 1888 0.100E-02 0.746E-03
RMM: 9 -0.107546376903E+04 -0.86978E-04 -0.93431E-04 1784 0.113E-02
469 T= 715. E= -.10763490E+04 F= -.10754638E+04 E0= -.10754286E+04 EK= 0.14331E+02 SP= -.15E+02 SK= 0.70E-03
Information: wavefunction orthogonal band 657 0.8941
Information: wavefunction orthogonal band 655 0.8969
Information: wavefunction orthogonal band 746 0.8773
Information: wavefunction orthogonal band 750 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107548553341E+04 -0.21851E-01 -0.20702E+00 3395 0.140E+00 0.509E-01
RMM: 2 -0.107549285082E+04 -0.73174E-02 -0.12692E-01 4151 0.384E-01 0.361E-01
RMM: 3 -0.107549364198E+04 -0.79117E-03 -0.25525E-02 4114 0.141E-01 0.181E-01
RMM: 4 -0.107549455437E+04 -0.91239E-03 -0.99386E-03 3980 0.703E-02 0.138E-01
RMM: 5 -0.107549393110E+04 0.62327E-03 -0.24190E-03 3097 0.312E-02 0.744E-02
RMM: 6 -0.107549409689E+04 -0.16579E-03 -0.24225E-03 2981 0.239E-02 0.264E-02
RMM: 7 -0.107549418725E+04 -0.90360E-04 -0.13407E-03 2094 0.144E-02 0.138E-02
RMM: 8 -0.107549431130E+04 -0.12405E-03 -0.13045E-03 1951 0.109E-02 0.120E-02
RMM: 9 -0.107549442137E+04 -0.11007E-03 -0.11176E-03 1858 0.932E-03 0.641E-03
RMM: 10 -0.107549453553E+04 -0.11415E-03 -0.11734E-03 1870 0.104E-02 0.362E-03
RMM: 11 -0.107549463799E+04 -0.10246E-03 -0.10594E-03 1825 0.102E-02 0.257E-03
RMM: 12 -0.107549474061E+04 -0.10262E-03 -0.10567E-03 1800 0.102E-02 0.136E-03
RMM: 13 -0.107549483505E+04 -0.94443E-04 -0.99542E-04 1730 0.125E-02
470 T= 715. E= -.10763531E+04 F= -.10754948E+04 E0= -.10754603E+04 EK= 0.14333E+02 SP= -.15E+02 SK= 0.11E-02
Information: wavefunction orthogonal band 778 0.8977
Information: wavefunction orthogonal band 654 0.8841
Information: wavefunction orthogonal band 655 0.8927
Information: wavefunction orthogonal band 656 0.8860
Information: wavefunction orthogonal band 657 0.8933
Information: wavefunction orthogonal band 662 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107570656506E+04 -0.21182E+00 -0.10751E+00 3453 0.107E+00 0.273E-01
RMM: 2 -0.107571225665E+04 -0.56916E-02 -0.70678E-02 4117 0.292E-01 0.211E-01
RMM: 3 -0.107571304495E+04 -0.78830E-03 -0.13808E-02 4018 0.103E-01 0.139E-01
RMM: 4 -0.107571322038E+04 -0.17543E-03 -0.45923E-03 3343 0.490E-02 0.500E-02
RMM: 5 -0.107571338020E+04 -0.15982E-03 -0.23944E-03 3171 0.264E-02 0.416E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 93
RMM: 6 -0.107571346658E+04 -0.86380E-04 -0.15070E-03 2077 0.147E-02 0.268E-02
RMM: 7 -0.107571361531E+04 -0.14873E-03 -0.16454E-03 2549 0.167E-02 0.145E-02
RMM: 8 -0.107571374041E+04 -0.12510E-03 -0.13770E-03 1832 0.965E-03 0.735E-03
RMM: 9 -0.107571386654E+04 -0.12613E-03 -0.13136E-03 1812 0.960E-03 0.667E-03
RMM: 10 -0.107571399596E+04 -0.12942E-03 -0.13335E-03 1968 0.120E-02 0.620E-03
RMM: 11 -0.107571411784E+04 -0.12188E-03 -0.12851E-03 1924 0.125E-02 0.259E-03
RMM: 12 -0.107571424079E+04 -0.12295E-03 -0.12873E-03 1940 0.126E-02 0.201E-03
RMM: 13 -0.107571435953E+04 -0.11874E-03 -0.12412E-03 1724 0.132E-02 0.272E-03
RMM: 14 -0.107571447792E+04 -0.11838E-03 -0.12426E-03 1536 0.142E-02 0.300E-03
RMM: 15 -0.107571459517E+04 -0.11725E-03 -0.12576E-03 1673 0.169E-02 0.323E-03
RMM: 16 -0.107571471182E+04 -0.11665E-03 -0.12321E-03 1559 0.151E-02 0.337E-03
RMM: 17 -0.107571482440E+04 -0.11257E-03 -0.12011E-03 1607 0.162E-02 0.351E-03
RMM: 18 -0.107571493790E+04 -0.11350E-03 -0.12022E-03 1557 0.164E-02 0.372E-03
RMM: 19 -0.107571505090E+04 -0.11301E-03 -0.12130E-03 1653 0.172E-02 0.401E-03
RMM: 20 -0.107571516179E+04 -0.11088E-03 -0.11747E-03 1489 0.149E-02 0.456E-03
RMM: 21 -0.107571526926E+04 -0.10747E-03 -0.11436E-03 1510 0.156E-02 0.523E-03
RMM: 22 -0.107571537891E+04 -0.10966E-03 -0.11742E-03 1555 0.168E-02 0.572E-03
RMM: 23 -0.107571548560E+04 -0.10668E-03 -0.11369E-03 1517 0.159E-02 0.634E-03
RMM: 24 -0.107571559324E+04 -0.10765E-03 -0.11512E-03 1573 0.159E-02 0.690E-03
RMM: 25 -0.107571569727E+04 -0.10403E-03 -0.11109E-03 1522 0.154E-02 0.744E-03
RMM: 26 -0.107571580084E+04 -0.10357E-03 -0.11088E-03 1520 0.158E-02 0.805E-03
RMM: 27 -0.107571590441E+04 -0.10357E-03 -0.11077E-03 1540 0.163E-02 0.860E-03
RMM: 28 -0.107571600500E+04 -0.10059E-03 -0.10741E-03 1437 0.154E-02 0.917E-03
RMM: 29 -0.107571610625E+04 -0.10125E-03 -0.10958E-03 1524 0.171E-02 0.972E-03
RMM: 30 -0.107571620672E+04 -0.10048E-03 -0.10777E-03 1488 0.159E-02 0.103E-02
RMM: 31 -0.107571630524E+04 -0.98521E-04 -0.10644E-03 1477 0.157E-02 0.108E-02
RMM: 32 -0.107571640253E+04 -0.97285E-04 -0.10577E-03 1497 0.156E-02 0.114E-02
RMM: 33 -0.107571649906E+04 -0.96529E-04 -0.10344E-03 1469 0.152E-02 0.120E-02
RMM: 34 -0.107571659350E+04 -0.94439E-04 -0.10102E-03 1420 0.149E-02 0.125E-02
RMM: 35 -0.107571668916E+04 -0.95667E-04 -0.10356E-03 1498 0.164E-02 0.130E-02
RMM: 36 -0.107571678242E+04 -0.93258E-04 -0.10050E-03 1453 0.154E-02 0.136E-02
RMM: 37 -0.107571687643E+04 -0.94008E-04 -0.10249E-03 1497 0.160E-02 0.141E-02
RMM: 38 -0.107571696861E+04 -0.92182E-04 -0.10033E-03 1405 0.147E-02 0.146E-02
RMM: 39 -0.107571705662E+04 -0.88011E-04 -0.98917E-04 1477 0.159E-02
471 T= 723. E= -.10763849E+04 F= -.10757171E+04 E0= -.10756794E+04 EK= 0.14491E+02 SP= -.15E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 662 0.8961
Information: wavefunction orthogonal band 664 0.8934
Information: wavefunction orthogonal band 670 0.8962
Information: wavefunction orthogonal band 672 0.8919
Information: wavefunction orthogonal band 673 0.8999
Information: wavefunction orthogonal band 679 0.8947
Information: wavefunction orthogonal band 658 0.8957
Information: wavefunction orthogonal band 664 0.8851
Information: wavefunction orthogonal band 665 0.8901
Information: wavefunction orthogonal band 667 0.8996
Information: wavefunction orthogonal band 681 0.8953
Information: wavefunction orthogonal band 682 0.8930
Information: wavefunction orthogonal band 683 0.8984
Information: wavefunction orthogonal band 685 0.8959
Information: wavefunction orthogonal band 700 0.8963
Information: wavefunction orthogonal band 729 0.8921
Information: wavefunction orthogonal band 731 0.8870
Information: wavefunction orthogonal band 732 0.8974
Information: wavefunction orthogonal band 739 0.8987
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107577282446E+04 -0.55856E-01 -0.15123E+00 3375 0.121E+00 0.446E-01
RMM: 2 -0.107577897184E+04 -0.61474E-02 -0.96921E-02 4149 0.324E-01 0.328E-01
RMM: 3 -0.107577922370E+04 -0.25185E-03 -0.21871E-02 4034 0.117E-01 0.151E-01
RMM: 4 -0.107577970121E+04 -0.47751E-03 -0.62265E-03 3646 0.527E-02 0.890E-02
RMM: 5 -0.107577973789E+04 -0.36682E-04 -0.25636E-03 2902 0.251E-02 0.661E-02
RMM: 6 -0.107577984767E+04 -0.10978E-03 -0.20131E-03 2746 0.199E-02 0.206E-02
RMM: 7 -0.107577998588E+04 -0.13820E-03 -0.15692E-03 1975 0.122E-02 0.116E-02
RMM: 8 -0.107578012180E+04 -0.13592E-03 -0.14259E-03 1984 0.119E-02 0.909E-03
RMM: 9 -0.107578025110E+04 -0.12930E-03 -0.13361E-03 1874 0.108E-02 0.706E-03
RMM: 10 -0.107578037291E+04 -0.12181E-03 -0.12839E-03 1959 0.125E-02 0.240E-03
RMM: 11 -0.107578048847E+04 -0.11556E-03 -0.12039E-03 1910 0.114E-02 0.199E-03
RMM: 12 -0.107578059425E+04 -0.10578E-03 -0.11082E-03 1773 0.114E-02 0.195E-03
RMM: 13 -0.107578069487E+04 -0.10062E-03 -0.10708E-03 1641 0.136E-02 0.180E-03
RMM: 14 -0.107578079199E+04 -0.97113E-04 -0.10615E-03 1654 0.163E-02 0.210E-03
RMM: 15 -0.107578088348E+04 -0.91498E-04 -0.98556E-04 1499 0.146E-02
472 T= 725. E= -.10763725E+04 F= -.10757809E+04 E0= -.10757409E+04 EK= 0.14525E+02 SP= -.15E+02 SK= 0.31E-02
Information: wavefunction orthogonal band 674 0.8969
Information: wavefunction orthogonal band 679 0.8867
Information: wavefunction orthogonal band 682 0.8989
Information: wavefunction orthogonal band 686 0.8987
Information: wavefunction orthogonal band 689 0.8997
Information: wavefunction orthogonal band 654 0.8729
Information: wavefunction orthogonal band 655 0.8746
Information: wavefunction orthogonal band 656 0.8745
Information: wavefunction orthogonal band 657 0.8866
Information: wavefunction orthogonal band 658 0.8830
Information: wavefunction orthogonal band 663 0.8984
Information: wavefunction orthogonal band 675 0.8988
Information: wavefunction orthogonal band 676 0.8982
Information: wavefunction orthogonal band 680 0.8996
Information: wavefunction orthogonal band 690 0.8893
Information: wavefunction orthogonal band 691 0.8878
Information: wavefunction orthogonal band 695 0.8955
Information: wavefunction orthogonal band 696 0.8963
Information: wavefunction orthogonal band 699 0.8998
Information: wavefunction orthogonal band 701 0.8958
Information: wavefunction orthogonal band 724 0.8966
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107582261167E+04 -0.41820E-01 -0.13608E+00 3411 0.118E+00 0.376E-01
RMM: 2 -0.107582893544E+04 -0.63238E-02 -0.96151E-02 4170 0.327E-01 0.277E-01
RMM: 3 -0.107583031006E+04 -0.13746E-02 -0.23155E-02 4294 0.119E-01 0.207E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 4 -0.107583042843E+04 -0.11836E-03 -0.72879E-03 3744 0.540E-02 0.125E-01
RMM: 5 -0.107583041701E+04 0.11417E-04 -0.38418E-03 3137 0.307E-02 0.452E-02
RMM: 6 -0.107583064770E+04 -0.23069E-03 -0.27702E-03 2464 0.167E-02 0.238E-02
RMM: 7 -0.107583088076E+04 -0.23305E-03 -0.24260E-03 2091 0.121E-02 0.115E-02
RMM: 8 -0.107583111130E+04 -0.23054E-03 -0.23616E-03 2007 0.103E-02 0.621E-03
RMM: 9 -0.107583132552E+04 -0.21422E-03 -0.21602E-03 1838 0.103E-02 0.416E-03
RMM: 10 -0.107583154720E+04 -0.22168E-03 -0.22664E-03 1997 0.141E-02 0.190E-03
RMM: 11 -0.107583174934E+04 -0.20214E-03 -0.20545E-03 1862 0.119E-02 0.160E-03
RMM: 12 -0.107583195654E+04 -0.20720E-03 -0.21346E-03 1865 0.136E-02 0.190E-03
RMM: 13 -0.107583214581E+04 -0.18927E-03 -0.19414E-03 1554 0.117E-02 0.281E-03
RMM: 14 -0.107583233813E+04 -0.19232E-03 -0.19765E-03 1494 0.135E-02 0.358E-03
RMM: 15 -0.107583251808E+04 -0.17995E-03 -0.18587E-03 1513 0.146E-02 0.421E-03
RMM: 16 -0.107583270180E+04 -0.18372E-03 -0.19136E-03 1616 0.162E-02 0.481E-03
RMM: 17 -0.107583287230E+04 -0.17050E-03 -0.17688E-03 1492 0.149E-02 0.529E-03
RMM: 18 -0.107583304430E+04 -0.17200E-03 -0.17879E-03 1530 0.158E-02 0.572E-03
RMM: 19 -0.107583320701E+04 -0.16271E-03 -0.16949E-03 1500 0.155E-02 0.634E-03
RMM: 20 -0.107583337038E+04 -0.16337E-03 -0.17063E-03 1510 0.155E-02 0.707E-03
RMM: 21 -0.107583352366E+04 -0.15329E-03 -0.16013E-03 1464 0.150E-02 0.775E-03
RMM: 22 -0.107583367845E+04 -0.15479E-03 -0.16289E-03 1510 0.162E-02 0.850E-03
RMM: 23 -0.107583382668E+04 -0.14823E-03 -0.15802E-03 1528 0.162E-02 0.916E-03
RMM: 24 -0.107583397057E+04 -0.14389E-03 -0.15500E-03 1507 0.155E-02 0.985E-03
RMM: 25 -0.107583410815E+04 -0.13758E-03 -0.14446E-03 1470 0.153E-02 0.106E-02
RMM: 26 -0.107583424722E+04 -0.13907E-03 -0.14656E-03 1504 0.164E-02 0.112E-02
RMM: 27 -0.107583437999E+04 -0.13277E-03 -0.14042E-03 1521 0.162E-02 0.119E-02
RMM: 28 -0.107583451066E+04 -0.13067E-03 -0.13761E-03 1455 0.154E-02 0.125E-02
RMM: 29 -0.107583463676E+04 -0.12610E-03 -0.13393E-03 1503 0.167E-02 0.132E-02
RMM: 30 -0.107583476147E+04 -0.12471E-03 -0.13238E-03 1501 0.165E-02 0.138E-02
RMM: 31 -0.107583488268E+04 -0.12121E-03 -0.12907E-03 1535 0.164E-02 0.144E-02
RMM: 32 -0.107583500104E+04 -0.11836E-03 -0.12512E-03 1450 0.152E-02 0.150E-02
RMM: 33 -0.107583511435E+04 -0.11330E-03 -0.11990E-03 1447 0.156E-02 0.157E-02
RMM: 34 -0.107583522853E+04 -0.11418E-03 -0.12197E-03 1505 0.167E-02 0.162E-02
RMM: 35 -0.107583533755E+04 -0.10903E-03 -0.11628E-03 1452 0.156E-02 0.169E-02
RMM: 36 -0.107583544577E+04 -0.10821E-03 -0.11577E-03 1470 0.158E-02 0.174E-02
RMM: 37 -0.107583554942E+04 -0.10365E-03 -0.11099E-03 1436 0.157E-02 0.180E-02
RMM: 38 -0.107583565192E+04 -0.10250E-03 -0.11059E-03 1458 0.162E-02 0.185E-02
RMM: 39 -0.107583575237E+04 -0.10045E-03 -0.10776E-03 1481 0.163E-02 0.191E-02
RMM: 40 -0.107583584979E+04 -0.97422E-04 -0.10432E-03 1433 0.153E-02 0.196E-02
RMM: 41 -0.107583594744E+04 -0.97645E-04 -0.10569E-03 1522 0.162E-02 0.200E-02
RMM: 42 -0.107583603994E+04 -0.92503E-04 -0.98551E-04 1379 0.142E-02
473 T= 725. E= -.10763660E+04 F= -.10758360E+04 E0= -.10757951E+04 EK= 0.14533E+02 SP= -.15E+02 SK= 0.48E-02
Information: wavefunction orthogonal band 690 0.8635
Information: wavefunction orthogonal band 693 0.8783
Information: wavefunction orthogonal band 694 0.8954
Information: wavefunction orthogonal band 696 0.8948
Information: wavefunction orthogonal band 698 0.8881
Information: wavefunction orthogonal band 699 0.8584
Information: wavefunction orthogonal band 700 0.8738
Information: wavefunction orthogonal band 702 0.8965
Information: wavefunction orthogonal band 706 0.8944
Information: wavefunction orthogonal band 708 0.8888
Information: wavefunction orthogonal band 709 0.8611
Information: wavefunction orthogonal band 711 0.8895
Information: wavefunction orthogonal band 713 0.8784
Information: wavefunction orthogonal band 714 0.8956
Information: wavefunction orthogonal band 653 0.8793
Information: wavefunction orthogonal band 703 0.8896
Information: wavefunction orthogonal band 711 0.8973
Information: wavefunction orthogonal band 720 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107595787056E+04 -0.12192E+00 -0.11535E+00 3398 0.112E+00 0.321E-01
RMM: 2 -0.107596369365E+04 -0.58231E-02 -0.79685E-02 4138 0.307E-01 0.240E-01
RMM: 3 -0.107596470122E+04 -0.10076E-02 -0.15669E-02 4145 0.107E-01 0.168E-01
RMM: 4 -0.107596505392E+04 -0.35269E-03 -0.56077E-03 3601 0.509E-02 0.101E-01
RMM: 5 -0.107596489908E+04 0.15484E-03 -0.21972E-03 3104 0.276E-02 0.380E-02
RMM: 6 -0.107596501269E+04 -0.11362E-03 -0.14437E-03 2229 0.156E-02 0.225E-02
RMM: 7 -0.107596512113E+04 -0.10844E-03 -0.12415E-03 2031 0.118E-02 0.125E-02
RMM: 8 -0.107596522910E+04 -0.10797E-03 -0.11626E-03 2033 0.115E-02 0.461E-03
RMM: 9 -0.107596533694E+04 -0.10783E-03 -0.11090E-03 1827 0.108E-02 0.300E-03
RMM: 10 -0.107596544389E+04 -0.10696E-03 -0.11264E-03 1959 0.134E-02 0.148E-03
RMM: 11 -0.107596554402E+04 -0.10013E-03 -0.10455E-03 1801 0.115E-02 0.120E-03
RMM: 12 -0.107596564478E+04 -0.10075E-03 -0.10792E-03 1876 0.143E-02 0.144E-03
RMM: 13 -0.107596573957E+04 -0.94794E-04 -0.10035E-03 1544 0.123E-02 0.193E-03
RMM: 14 -0.107596583162E+04 -0.92054E-04 -0.97606E-04 1424 0.135E-02
474 T= 728. E= -.10763757E+04 F= -.10759658E+04 E0= -.10759261E+04 EK= 0.14588E+02 SP= -.15E+02 SK= 0.69E-02
Information: wavefunction orthogonal band 656 0.8839
Information: wavefunction orthogonal band 657 0.8557
Information: wavefunction orthogonal band 658 0.8570
Information: wavefunction orthogonal band 659 0.8635
Information: wavefunction orthogonal band 660 0.8598
Information: wavefunction orthogonal band 661 0.8548
Information: wavefunction orthogonal band 662 0.8610
Information: wavefunction orthogonal band 663 0.8509
Information: wavefunction orthogonal band 664 0.8629
Information: wavefunction orthogonal band 665 0.8679
Information: wavefunction orthogonal band 666 0.8696
Information: wavefunction orthogonal band 667 0.8652
Information: wavefunction orthogonal band 668 0.8669
Information: wavefunction orthogonal band 669 0.8736
Information: wavefunction orthogonal band 670 0.8903
Information: wavefunction orthogonal band 671 0.8765
Information: wavefunction orthogonal band 672 0.8906
Information: wavefunction orthogonal band 673 0.8989
Information: wavefunction orthogonal band 674 0.8803
Information: wavefunction orthogonal band 776 0.8950
Information: wavefunction orthogonal band 654 0.8097
Information: wavefunction orthogonal band 655 0.8263
Information: wavefunction orthogonal band 656 0.8253
Information: wavefunction orthogonal band 657 0.8280
Information: wavefunction orthogonal band 658 0.8330
Information: wavefunction orthogonal band 659 0.8347
Information: wavefunction orthogonal band 660 0.8429
Information: wavefunction orthogonal band 661 0.8520
Information: wavefunction orthogonal band 662 0.8464
Information: wavefunction orthogonal band 663 0.8550
Information: wavefunction orthogonal band 664 0.8452
Information: wavefunction orthogonal band 665 0.8483
Information: wavefunction orthogonal band 666 0.8603
Information: wavefunction orthogonal band 667 0.8682
Information: wavefunction orthogonal band 668 0.8725
Information: wavefunction orthogonal band 669 0.8700
Information: wavefunction orthogonal band 670 0.8734
Information: wavefunction orthogonal band 671 0.8656
Information: wavefunction orthogonal band 672 0.8838
Information: wavefunction orthogonal band 673 0.8828
Information: wavefunction orthogonal band 674 0.8770
Information: wavefunction orthogonal band 675 0.8757
Information: wavefunction orthogonal band 676 0.8687
Information: wavefunction orthogonal band 677 0.8877
Information: wavefunction orthogonal band 678 0.8827
Information: wavefunction orthogonal band 681 0.8942
Information: wavefunction orthogonal band 683 0.8919
Information: wavefunction orthogonal band 695 0.8940
Information: wavefunction orthogonal band 696 0.8892
Information: wavefunction orthogonal band 703 0.8972
Information: wavefunction orthogonal band 707 0.8960
Information: wavefunction orthogonal band 725 0.8763
Information: wavefunction orthogonal band 730 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107602508063E+04 -0.59341E-01 -0.13140E+00 3378 0.119E+00 0.338E-01
RMM: 2 -0.107603208512E+04 -0.70045E-02 -0.93249E-02 4139 0.326E-01 0.265E-01
RMM: 3 -0.107603328986E+04 -0.12047E-02 -0.19274E-02 4110 0.115E-01 0.205E-01
RMM: 4 -0.107603357220E+04 -0.28233E-03 -0.79375E-03 3652 0.544E-02 0.120E-01
RMM: 5 -0.107603362366E+04 -0.51468E-04 -0.41886E-03 3113 0.306E-02 0.398E-02
RMM: 6 -0.107603389932E+04 -0.27566E-03 -0.30552E-03 2419 0.166E-02 0.241E-02
RMM: 7 -0.107603414910E+04 -0.24978E-03 -0.26804E-03 2053 0.118E-02 0.144E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 92
RMM: 8 -0.107603439716E+04 -0.24806E-03 -0.25515E-03 1956 0.106E-02 0.589E-03
RMM: 9 -0.107603462774E+04 -0.23058E-03 -0.23303E-03 1807 0.980E-03 0.380E-03
RMM: 10 -0.107603485504E+04 -0.22730E-03 -0.23135E-03 1949 0.126E-02 0.199E-03
RMM: 11 -0.107603506172E+04 -0.20668E-03 -0.21061E-03 1825 0.118E-02 0.174E-03
RMM: 12 -0.107603526654E+04 -0.20481E-03 -0.21201E-03 1876 0.140E-02 0.221E-03
RMM: 13 -0.107603545484E+04 -0.18830E-03 -0.19397E-03 1536 0.123E-02 0.341E-03
RMM: 14 -0.107603563839E+04 -0.18355E-03 -0.19067E-03 1516 0.141E-02 0.375E-03
RMM: 15 -0.107603581127E+04 -0.17288E-03 -0.18013E-03 1529 0.153E-02 0.357E-03
RMM: 16 -0.107603597997E+04 -0.16870E-03 -0.17668E-03 1635 0.160E-02 0.331E-03
RMM: 17 -0.107603613837E+04 -0.15840E-03 -0.16554E-03 1616 0.155E-02 0.325E-03
RMM: 18 -0.107603629333E+04 -0.15496E-03 -0.16157E-03 1502 0.149E-02 0.351E-03
RMM: 19 -0.107603644031E+04 -0.14698E-03 -0.15371E-03 1474 0.149E-02 0.417E-03
RMM: 20 -0.107603658155E+04 -0.14124E-03 -0.14802E-03 1443 0.145E-02 0.474E-03
RMM: 21 -0.107603671647E+04 -0.13492E-03 -0.14199E-03 1492 0.151E-02 0.541E-03
RMM: 22 -0.107603684757E+04 -0.13111E-03 -0.13815E-03 1472 0.148E-02 0.609E-03
RMM: 23 -0.107603697208E+04 -0.12451E-03 -0.13192E-03 1485 0.153E-02 0.675E-03
RMM: 24 -0.107603709196E+04 -0.11987E-03 -0.12683E-03 1448 0.149E-02 0.741E-03
RMM: 25 -0.107603720766E+04 -0.11570E-03 -0.12331E-03 1486 0.159E-02 0.806E-03
RMM: 26 -0.107603732072E+04 -0.11306E-03 -0.12074E-03 1503 0.159E-02 0.870E-03
RMM: 27 -0.107603742762E+04 -0.10690E-03 -0.11474E-03 1492 0.158E-02 0.932E-03
RMM: 28 -0.107603753294E+04 -0.10532E-03 -0.11247E-03 1465 0.157E-02 0.995E-03
RMM: 29 -0.107603763276E+04 -0.99815E-04 -0.10787E-03 1510 0.164E-02 0.105E-02
RMM: 30 -0.107603773208E+04 -0.99324E-04 -0.10727E-03 1486 0.162E-02 0.111E-02
RMM: 31 -0.107603782625E+04 -0.94166E-04 -0.10140E-03 1465 0.158E-02 0.116E-02
RMM: 32 -0.107603791998E+04 -0.93735E-04 -0.10186E-03 1495 0.163E-02 0.121E-02
RMM: 33 -0.107603800935E+04 -0.89363E-04 -0.96213E-04 1449 0.154E-02
475 T= 728. E= -.10763812E+04 F= -.10760380E+04 E0= -.10759985E+04 EK= 0.14576E+02 SP= -.15E+02 SK= 0.96E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107597257039E+04 0.65350E-01 -0.14303E+00 3387 0.124E+00 0.360E-01
RMM: 2 -0.107597936485E+04 -0.67945E-02 -0.95125E-02 4167 0.342E-01 0.276E-01
RMM: 3 -0.107598018615E+04 -0.82130E-03 -0.18196E-02 4086 0.120E-01 0.182E-01
RMM: 4 -0.107598063339E+04 -0.44724E-03 -0.66639E-03 3631 0.581E-02 0.108E-01
RMM: 5 -0.107598034091E+04 0.29248E-03 -0.24658E-03 3143 0.301E-02 0.489E-02
RMM: 6 -0.107598043515E+04 -0.94237E-04 -0.15207E-03 2601 0.175E-02 0.238E-02
RMM: 7 -0.107598056176E+04 -0.12661E-03 -0.13130E-03 2083 0.124E-02 0.105E-02
RMM: 8 -0.107598066683E+04 -0.10508E-03 -0.11233E-03 1877 0.932E-03 0.733E-03
RMM: 9 -0.107598077454E+04 -0.10771E-03 -0.11118E-03 1772 0.103E-02 0.452E-03
RMM: 10 -0.107598088091E+04 -0.10637E-03 -0.11338E-03 2102 0.150E-02 0.245E-03
RMM: 11 -0.107598098434E+04 -0.10343E-03 -0.10794E-03 1780 0.118E-02 0.167E-03
RMM: 12 -0.107598108630E+04 -0.10196E-03 -0.10889E-03 1967 0.139E-02 0.209E-03
RMM: 13 -0.107598118473E+04 -0.98425E-04 -0.10290E-03 1540 0.111E-02 0.270E-03
RMM: 14 -0.107598127636E+04 -0.91639E-04 -0.97656E-04 1471 0.136E-02
476 T= 720. E= -.10763787E+04 F= -.10759813E+04 E0= -.10759414E+04 EK= 0.14432E+02 SP= -.15E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 656 0.8907
Information: wavefunction orthogonal band 657 0.8933
Information: wavefunction orthogonal band 658 0.8802
Information: wavefunction orthogonal band 659 0.8878
Information: wavefunction orthogonal band 660 0.8892
Information: wavefunction orthogonal band 661 0.8899
Information: wavefunction orthogonal band 662 0.8940
Information: wavefunction orthogonal band 670 0.8921
Information: wavefunction orthogonal band 776 0.8638
Information: wavefunction orthogonal band 777 0.8034
Information: wavefunction orthogonal band 654 0.8678
Information: wavefunction orthogonal band 655 0.8724
Information: wavefunction orthogonal band 656 0.8789
Information: wavefunction orthogonal band 657 0.8714
Information: wavefunction orthogonal band 658 0.8807
Information: wavefunction orthogonal band 659 0.8802
Information: wavefunction orthogonal band 660 0.8803
Information: wavefunction orthogonal band 661 0.8837
Information: wavefunction orthogonal band 662 0.8804
Information: wavefunction orthogonal band 663 0.8908
Information: wavefunction orthogonal band 664 0.8944
Information: wavefunction orthogonal band 665 0.8822
Information: wavefunction orthogonal band 666 0.8845
Information: wavefunction orthogonal band 667 0.8999
Information: wavefunction orthogonal band 669 0.8938
Information: wavefunction orthogonal band 670 0.8917
Information: wavefunction orthogonal band 671 0.8906
Information: wavefunction orthogonal band 672 0.8931
Information: wavefunction orthogonal band 673 0.8948
Information: wavefunction orthogonal band 675 0.8990
Information: wavefunction orthogonal band 677 0.8956
Information: wavefunction orthogonal band 678 0.8815
Information: wavefunction orthogonal band 679 0.8953
Information: wavefunction orthogonal band 680 0.8879
Information: wavefunction orthogonal band 681 0.8994
Information: wavefunction orthogonal band 682 0.8898
Information: wavefunction orthogonal band 685 0.8923
Information: wavefunction orthogonal band 687 0.8983
Information: wavefunction orthogonal band 695 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107582429556E+04 0.15689E+00 -0.14878E+00 3406 0.123E+00 0.394E-01
RMM: 2 -0.107583085675E+04 -0.65612E-02 -0.96974E-02 4151 0.336E-01 0.302E-01
RMM: 3 -0.107583152415E+04 -0.66740E-03 -0.19856E-02 4066 0.121E-01 0.181E-01
RMM: 4 -0.107583209900E+04 -0.57485E-03 -0.88337E-03 3642 0.614E-02 0.106E-01
RMM: 5 -0.107583193802E+04 0.16098E-03 -0.35258E-03 3132 0.300E-02 0.607E-02
RMM: 6 -0.107583218822E+04 -0.25020E-03 -0.28891E-03 2744 0.193E-02 0.288E-02
RMM: 7 -0.107583239638E+04 -0.20817E-03 -0.24489E-03 2164 0.136E-02 0.143E-02
RMM: 8 -0.107583260845E+04 -0.21207E-03 -0.22604E-03 1995 0.114E-02 0.893E-03
RMM: 9 -0.107583282937E+04 -0.22092E-03 -0.22416E-03 2053 0.116E-02 0.632E-03
RMM: 10 -0.107583304129E+04 -0.21192E-03 -0.21655E-03 1906 0.113E-02 0.252E-03
RMM: 11 -0.107583324868E+04 -0.20739E-03 -0.21100E-03 1833 0.106E-02 0.251E-03
RMM: 12 -0.107583344832E+04 -0.19964E-03 -0.20365E-03 1804 0.114E-02 0.355E-03
RMM: 13 -0.107583364513E+04 -0.19681E-03 -0.20085E-03 1643 0.122E-02 0.423E-03
RMM: 14 -0.107583383595E+04 -0.19082E-03 -0.19663E-03 1566 0.141E-02 0.527E-03
RMM: 15 -0.107583402352E+04 -0.18757E-03 -0.19425E-03 1550 0.153E-02 0.639E-03
RMM: 16 -0.107583420635E+04 -0.18283E-03 -0.18953E-03 1559 0.161E-02 0.760E-03
RMM: 17 -0.107583438526E+04 -0.17891E-03 -0.18541E-03 1499 0.163E-02 0.852E-03
RMM: 18 -0.107583456303E+04 -0.17777E-03 -0.18449E-03 1573 0.175E-02 0.966E-03
RMM: 19 -0.107583473473E+04 -0.17170E-03 -0.17780E-03 1481 0.162E-02 0.108E-02
RMM: 20 -0.107583490420E+04 -0.16947E-03 -0.17758E-03 1584 0.175E-02 0.118E-02
RMM: 21 -0.107583506931E+04 -0.16511E-03 -0.17167E-03 1501 0.159E-02 0.128E-02
RMM: 22 -0.107583523029E+04 -0.16098E-03 -0.16937E-03 1553 0.168E-02 0.138E-02
RMM: 23 -0.107583538843E+04 -0.15814E-03 -0.16410E-03 1448 0.152E-02 0.147E-02
RMM: 24 -0.107583554261E+04 -0.15418E-03 -0.16105E-03 1531 0.161E-02 0.156E-02
RMM: 25 -0.107583569355E+04 -0.15094E-03 -0.15756E-03 1477 0.158E-02 0.165E-02
RMM: 26 -0.107583584164E+04 -0.14808E-03 -0.15523E-03 1512 0.165E-02 0.174E-02
RMM: 27 -0.107583598646E+04 -0.14483E-03 -0.15176E-03 1510 0.161E-02 0.183E-02
RMM: 28 -0.107583612868E+04 -0.14222E-03 -0.14935E-03 1507 0.165E-02 0.191E-02
RMM: 29 -0.107583626782E+04 -0.13914E-03 -0.14638E-03 1480 0.162E-02 0.200E-02
RMM: 30 -0.107583640358E+04 -0.13576E-03 -0.14292E-03 1476 0.159E-02 0.208E-02
RMM: 31 -0.107583653617E+04 -0.13259E-03 -0.13928E-03 1451 0.160E-02 0.216E-02
RMM: 32 -0.107583666763E+04 -0.13146E-03 -0.13908E-03 1531 0.169E-02 0.224E-02
RMM: 33 -0.107583679432E+04 -0.12669E-03 -0.13333E-03 1420 0.153E-02 0.232E-02
RMM: 34 -0.107583692102E+04 -0.12670E-03 -0.13446E-03 1535 0.169E-02 0.239E-02
RMM: 35 -0.107583704424E+04 -0.12322E-03 -0.12978E-03 1468 0.153E-02 0.247E-02
RMM: 36 -0.107583716443E+04 -0.12019E-03 -0.12688E-03 1449 0.151E-02 0.254E-02
RMM: 37 -0.107583728178E+04 -0.11735E-03 -0.12370E-03 1426 0.153E-02 0.262E-02
RMM: 38 -0.107583739728E+04 -0.11549E-03 -0.12280E-03 1433 0.164E-02 0.269E-02
RMM: 39 -0.107583751246E+04 -0.11518E-03 -0.12312E-03 1490 0.165E-02 0.276E-02
RMM: 40 -0.107583762251E+04 -0.11005E-03 -0.11655E-03 1422 0.152E-02 0.283E-02
RMM: 41 -0.107583773155E+04 -0.10904E-03 -0.11630E-03 1445 0.162E-02 0.289E-02
RMM: 42 -0.107583783923E+04 -0.10769E-03 -0.11538E-03 1466 0.165E-02 0.296E-02
RMM: 43 -0.107583794422E+04 -0.10499E-03 -0.11212E-03 1441 0.159E-02 0.303E-02
RMM: 44 -0.107583804817E+04 -0.10395E-03 -0.11120E-03 1477 0.162E-02 0.309E-02
RMM: 45 -0.107583814982E+04 -0.10165E-03 -0.10853E-03 1421 0.153E-02 0.315E-02
RMM: 46 -0.107583824897E+04 -0.99152E-04 -0.10588E-03 1431 0.153E-02 0.322E-02
RMM: 47 -0.107583834860E+04 -0.99629E-04 -0.10662E-03 1459 0.155E-02 0.328E-02
RMM: 48 -0.107583844505E+04 -0.96449E-04 -0.10329E-03 1433 0.148E-02 0.334E-02
RMM: 49 -0.107583853803E+04 -0.92987E-04 -0.99280E-04 1375 0.142E-02
477 T= 708. E= -.10763768E+04 F= -.10758385E+04 E0= -.10757957E+04 EK= 0.14193E+02 SP= -.15E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107566926567E+04 0.16918E+00 -0.14862E+00 3397 0.124E+00 0.390E-01
RMM: 2 -0.107567594191E+04 -0.66762E-02 -0.94916E-02 4143 0.326E-01 0.297E-01
RMM: 3 -0.107567695299E+04 -0.10111E-02 -0.19859E-02 4050 0.117E-01 0.206E-01
RMM: 4 -0.107567709024E+04 -0.13725E-03 -0.72268E-03 3524 0.580E-02 0.101E-01
RMM: 5 -0.107567705174E+04 0.38495E-04 -0.30174E-03 3221 0.303E-02 0.467E-02
RMM: 6 -0.107567717619E+04 -0.12444E-03 -0.18403E-03 2532 0.169E-02 0.249E-02
RMM: 7 -0.107567734863E+04 -0.17245E-03 -0.17696E-03 2154 0.130E-02 0.106E-02
RMM: 8 -0.107567748851E+04 -0.13987E-03 -0.14739E-03 1919 0.940E-03 0.693E-03
RMM: 9 -0.107567763327E+04 -0.14477E-03 -0.14775E-03 1802 0.101E-02 0.467E-03
RMM: 10 -0.107567777201E+04 -0.13874E-03 -0.14506E-03 2141 0.150E-02 0.189E-03
RMM: 11 -0.107567790876E+04 -0.13674E-03 -0.14069E-03 1805 0.113E-02 0.145E-03
RMM: 12 -0.107567803617E+04 -0.12741E-03 -0.13395E-03 1893 0.135E-02 0.174E-03
RMM: 13 -0.107567816546E+04 -0.12929E-03 -0.13559E-03 1637 0.130E-02 0.266E-03
RMM: 14 -0.107567828295E+04 -0.11749E-03 -0.12279E-03 1453 0.127E-02 0.257E-03
RMM: 15 -0.107567840314E+04 -0.12018E-03 -0.12766E-03 1534 0.151E-02 0.268E-03
RMM: 16 -0.107567851655E+04 -0.11342E-03 -0.12111E-03 1575 0.157E-02 0.271E-03
RMM: 17 -0.107567862882E+04 -0.11227E-03 -0.11950E-03 1507 0.151E-02 0.275E-03
RMM: 18 -0.107567873604E+04 -0.10722E-03 -0.11475E-03 1549 0.162E-02 0.300E-03
RMM: 19 -0.107567884291E+04 -0.10688E-03 -0.11450E-03 1490 0.157E-02 0.333E-03
RMM: 20 -0.107567894548E+04 -0.10256E-03 -0.10964E-03 1468 0.153E-02 0.375E-03
RMM: 21 -0.107567904603E+04 -0.10055E-03 -0.10780E-03 1448 0.151E-02 0.422E-03
RMM: 22 -0.107567914350E+04 -0.97474E-04 -0.10498E-03 1482 0.154E-02 0.466E-03
RMM: 23 -0.107567923852E+04 -0.95014E-04 -0.10231E-03 1446 0.147E-02 0.511E-03
RMM: 24 -0.107567933102E+04 -0.92506E-04 -0.10019E-03 1502 0.155E-02 0.556E-03
RMM: 25 -0.107567942088E+04 -0.89856E-04 -0.96918E-04 1432 0.150E-02
478 T= 696. E= -.10763731E+04 F= -.10756794E+04 E0= -.10756348E+04 EK= 0.13939E+02 SP= -.15E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 656 0.8906
Information: wavefunction orthogonal band 657 0.8947
Information: wavefunction orthogonal band 673 0.8985
Information: wavefunction orthogonal band 769 0.8869
Information: wavefunction orthogonal band 770 0.8967
Information: wavefunction orthogonal band 771 0.8769
Information: wavefunction orthogonal band 772 0.8885
Information: wavefunction orthogonal band 773 0.8959
Information: wavefunction orthogonal band 774 0.8756
Information: wavefunction orthogonal band 775 0.8354
Information: wavefunction orthogonal band 763 0.8844
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107556619465E+04 0.11314E+00 -0.15161E+00 3365 0.124E+00 0.439E-01
RMM: 2 -0.107557168093E+04 -0.54863E-02 -0.10323E-01 4204 0.337E-01 0.315E-01
RMM: 3 -0.107557276714E+04 -0.10862E-02 -0.23951E-02 4216 0.125E-01 0.203E-01
RMM: 4 -0.107557340836E+04 -0.64122E-03 -0.98062E-03 3748 0.622E-02 0.127E-01
RMM: 5 -0.107557323028E+04 0.17808E-03 -0.44048E-03 3191 0.318E-02 0.592E-02
RMM: 6 -0.107557347972E+04 -0.24945E-03 -0.32351E-03 2892 0.191E-02 0.261E-02
RMM: 7 -0.107557377500E+04 -0.29528E-03 -0.30105E-03 2059 0.121E-02 0.128E-02
RMM: 8 -0.107557404065E+04 -0.26565E-03 -0.27235E-03 2033 0.101E-02 0.820E-03
RMM: 9 -0.107557431678E+04 -0.27613E-03 -0.27817E-03 1901 0.103E-02 0.503E-03
RMM: 10 -0.107557458051E+04 -0.26373E-03 -0.26958E-03 2134 0.144E-02 0.264E-03
RMM: 11 -0.107557484922E+04 -0.26871E-03 -0.27108E-03 1833 0.104E-02 0.273E-03
RMM: 12 -0.107557509885E+04 -0.24963E-03 -0.25424E-03 1742 0.105E-02 0.323E-03
RMM: 13 -0.107557535370E+04 -0.25486E-03 -0.25744E-03 1518 0.103E-02 0.533E-03
RMM: 14 -0.107557559067E+04 -0.23697E-03 -0.24268E-03 1503 0.126E-02 0.478E-03
RMM: 15 -0.107557583263E+04 -0.24196E-03 -0.24928E-03 1777 0.150E-02 0.319E-03
RMM: 16 -0.107557606200E+04 -0.22937E-03 -0.23625E-03 1607 0.153E-02 0.351E-03
RMM: 17 -0.107557629241E+04 -0.23041E-03 -0.23688E-03 1529 0.155E-02 0.440E-03
RMM: 18 -0.107557651279E+04 -0.22038E-03 -0.22696E-03 1533 0.158E-02 0.544E-03
RMM: 19 -0.107557673259E+04 -0.21980E-03 -0.22610E-03 1489 0.153E-02 0.643E-03
RMM: 20 -0.107557694172E+04 -0.20913E-03 -0.21561E-03 1498 0.158E-02 0.748E-03
RMM: 21 -0.107557715051E+04 -0.20879E-03 -0.21566E-03 1505 0.159E-02 0.848E-03
RMM: 22 -0.107557735010E+04 -0.19959E-03 -0.20626E-03 1493 0.156E-02 0.945E-03
RMM: 23 -0.107557754823E+04 -0.19813E-03 -0.20446E-03 1482 0.154E-02 0.105E-02
RMM: 24 -0.107557773833E+04 -0.19010E-03 -0.19750E-03 1518 0.159E-02 0.114E-02
RMM: 25 -0.107557792648E+04 -0.18815E-03 -0.19487E-03 1484 0.154E-02 0.124E-02
RMM: 26 -0.107557810757E+04 -0.18109E-03 -0.18864E-03 1528 0.158E-02 0.132E-02
RMM: 27 -0.107557828549E+04 -0.17792E-03 -0.18467E-03 1463 0.152E-02 0.141E-02
RMM: 28 -0.107557845644E+04 -0.17095E-03 -0.17827E-03 1501 0.159E-02 0.150E-02
RMM: 29 -0.107557862616E+04 -0.16972E-03 -0.17718E-03 1500 0.160E-02 0.158E-02
RMM: 30 -0.107557878852E+04 -0.16236E-03 -0.16942E-03 1425 0.155E-02 0.167E-02
RMM: 31 -0.107557894878E+04 -0.16026E-03 -0.16826E-03 1475 0.165E-02 0.175E-02
RMM: 32 -0.107557910429E+04 -0.15551E-03 -0.16417E-03 1535 0.167E-02 0.183E-02
RMM: 33 -0.107557925623E+04 -0.15195E-03 -0.15823E-03 1431 0.147E-02 0.190E-02
RMM: 34 -0.107557940361E+04 -0.14738E-03 -0.15443E-03 1478 0.157E-02 0.198E-02
RMM: 35 -0.107557954758E+04 -0.14397E-03 -0.15068E-03 1437 0.153E-02 0.205E-02
RMM: 36 -0.107557968917E+04 -0.14159E-03 -0.14940E-03 1480 0.161E-02 0.212E-02
RMM: 37 -0.107557982609E+04 -0.13692E-03 -0.14334E-03 1428 0.147E-02 0.219E-02
RMM: 38 -0.107557995963E+04 -0.13354E-03 -0.14096E-03 1436 0.155E-02 0.226E-02
RMM: 39 -0.107558008939E+04 -0.12976E-03 -0.13641E-03 1395 0.150E-02 0.233E-02
RMM: 40 -0.107558021627E+04 -0.12688E-03 -0.13447E-03 1471 0.161E-02 0.240E-02
RMM: 41 -0.107558034158E+04 -0.12531E-03 -0.13232E-03 1443 0.156E-02 0.246E-02
RMM: 42 -0.107558046189E+04 -0.12030E-03 -0.12790E-03 1446 0.154E-02 0.252E-02
RMM: 43 -0.107558058084E+04 -0.11895E-03 -0.12590E-03 1436 0.154E-02 0.259E-02
RMM: 44 -0.107558069561E+04 -0.11477E-03 -0.12195E-03 1404 0.156E-02 0.265E-02
RMM: 45 -0.107558080970E+04 -0.11409E-03 -0.12181E-03 1457 0.160E-02 0.271E-02
RMM: 46 -0.107558091922E+04 -0.10953E-03 -0.11632E-03 1385 0.150E-02 0.276E-02
RMM: 47 -0.107558102835E+04 -0.10912E-03 -0.11633E-03 1442 0.160E-02 0.283E-02
RMM: 48 -0.107558113303E+04 -0.10469E-03 -0.11184E-03 1405 0.154E-02 0.289E-02
RMM: 49 -0.107558123675E+04 -0.10372E-03 -0.11096E-03 1442 0.158E-02 0.294E-02
RMM: 50 -0.107558133812E+04 -0.10137E-03 -0.10840E-03 1427 0.153E-02 0.300E-02
RMM: 51 -0.107558143681E+04 -0.98689E-04 -0.10561E-03 1395 0.149E-02 0.305E-02
RMM: 52 -0.107558153315E+04 -0.96341E-04 -0.10353E-03 1409 0.153E-02 0.310E-02
RMM: 53 -0.107558162755E+04 -0.94404E-04 -0.10193E-03 1429 0.154E-02 0.314E-02
RMM: 54 -0.107558172003E+04 -0.92478E-04 -0.10003E-03 1426 0.152E-02 0.318E-02
RMM: 55 -0.107558181000E+04 -0.89974E-04 -0.97256E-04 1396 0.151E-02
479 T= 686. E= -.10763716E+04 F= -.10755818E+04 E0= -.10755371E+04 EK= 0.13750E+02 SP= -.15E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 659 0.8987
Information: wavefunction orthogonal band 662 0.8994
Information: wavefunction orthogonal band 685 0.8886
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107553032179E+04 0.51398E-01 -0.13253E+00 3380 0.121E+00 0.351E-01
RMM: 2 -0.107553677950E+04 -0.64577E-02 -0.91614E-02 4181 0.333E-01 0.262E-01
RMM: 3 -0.107553777802E+04 -0.99852E-03 -0.18273E-02 4203 0.116E-01 0.186E-01
RMM: 4 -0.107553807961E+04 -0.30159E-03 -0.60301E-03 3614 0.550E-02 0.110E-01
RMM: 5 -0.107553786518E+04 0.21443E-03 -0.25129E-03 3166 0.313E-02 0.449E-02
RMM: 6 -0.107553793888E+04 -0.73701E-04 -0.13569E-03 2385 0.166E-02 0.269E-02
RMM: 7 -0.107553805419E+04 -0.11531E-03 -0.12693E-03 2206 0.130E-02 0.130E-02
RMM: 8 -0.107553814848E+04 -0.94296E-04 -0.10521E-03 1926 0.963E-03 0.664E-03
RMM: 9 -0.107553824513E+04 -0.96644E-04 -0.10120E-03 1816 0.106E-02 0.420E-03
RMM: 10 -0.107553834782E+04 -0.10269E-03 -0.11066E-03 2091 0.158E-02 0.290E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 11 -0.107553844331E+04 -0.95484E-04 -0.99589E-04 1794 0.107E-02
480 T= 680. E= -.10763722E+04 F= -.10755384E+04 E0= -.10754950E+04 EK= 0.13621E+02 SP= -.14E+02 SK= 0.95E-02
Information: wavefunction orthogonal band 656 0.8284
Information: wavefunction orthogonal band 657 0.8219
Information: wavefunction orthogonal band 658 0.8318
Information: wavefunction orthogonal band 659 0.8345
Information: wavefunction orthogonal band 660 0.8403
Information: wavefunction orthogonal band 661 0.8321
Information: wavefunction orthogonal band 662 0.8445
Information: wavefunction orthogonal band 663 0.8456
Information: wavefunction orthogonal band 664 0.8453
Information: wavefunction orthogonal band 665 0.8631
Information: wavefunction orthogonal band 666 0.8618
Information: wavefunction orthogonal band 667 0.8611
Information: wavefunction orthogonal band 668 0.8682
Information: wavefunction orthogonal band 669 0.8600
Information: wavefunction orthogonal band 670 0.8662
Information: wavefunction orthogonal band 671 0.8671
Information: wavefunction orthogonal band 672 0.8566
Information: wavefunction orthogonal band 673 0.8774
Information: wavefunction orthogonal band 674 0.8776
Information: wavefunction orthogonal band 675 0.8724
Information: wavefunction orthogonal band 676 0.8648
Information: wavefunction orthogonal band 677 0.8751
Information: wavefunction orthogonal band 678 0.8823
Information: wavefunction orthogonal band 679 0.8805
Information: wavefunction orthogonal band 680 0.8874
Information: wavefunction orthogonal band 681 0.8764
Information: wavefunction orthogonal band 682 0.8826
Information: wavefunction orthogonal band 683 0.8785
Information: wavefunction orthogonal band 684 0.8814
Information: wavefunction orthogonal band 685 0.8837
Information: wavefunction orthogonal band 686 0.8765
Information: wavefunction orthogonal band 687 0.8940
Information: wavefunction orthogonal band 688 0.8868
Information: wavefunction orthogonal band 689 0.8896
Information: wavefunction orthogonal band 690 0.8892
Information: wavefunction orthogonal band 691 0.8902
Information: wavefunction orthogonal band 692 0.8956
Information: wavefunction orthogonal band 693 0.8787
Information: wavefunction orthogonal band 694 0.8866
Information: wavefunction orthogonal band 695 0.8899
Information: wavefunction orthogonal band 696 0.8852
Information: wavefunction orthogonal band 697 0.8877
Information: wavefunction orthogonal band 698 0.8922
Information: wavefunction orthogonal band 699 0.8913
Information: wavefunction orthogonal band 700 0.8850
Information: wavefunction orthogonal band 702 0.8897
Information: wavefunction orthogonal band 705 0.8981
Information: wavefunction orthogonal band 710 0.8979
Information: wavefunction orthogonal band 715 0.8931
Information: wavefunction orthogonal band 716 0.8928
Information: wavefunction orthogonal band 718 0.8971
Information: wavefunction orthogonal band 720 0.8987
Information: wavefunction orthogonal band 747 0.8976
Information: wavefunction orthogonal band 765 0.8747
Information: wavefunction orthogonal band 766 0.8870
Information: wavefunction orthogonal band 768 0.8956
Information: wavefunction orthogonal band 654 0.8313
Information: wavefunction orthogonal band 655 0.8312
Information: wavefunction orthogonal band 656 0.8412
Information: wavefunction orthogonal band 657 0.8394
Information: wavefunction orthogonal band 658 0.8415
Information: wavefunction orthogonal band 659 0.8437
Information: wavefunction orthogonal band 660 0.8447
Information: wavefunction orthogonal band 661 0.8487
Information: wavefunction orthogonal band 662 0.8482
Information: wavefunction orthogonal band 663 0.8414
Information: wavefunction orthogonal band 664 0.8447
Information: wavefunction orthogonal band 665 0.8468
Information: wavefunction orthogonal band 666 0.8512
Information: wavefunction orthogonal band 667 0.8459
Information: wavefunction orthogonal band 668 0.8480
Information: wavefunction orthogonal band 669 0.8456
Information: wavefunction orthogonal band 670 0.8475
Information: wavefunction orthogonal band 671 0.8462
Information: wavefunction orthogonal band 672 0.8481
Information: wavefunction orthogonal band 673 0.8469
Information: wavefunction orthogonal band 674 0.8562
Information: wavefunction orthogonal band 675 0.8494
Information: wavefunction orthogonal band 676 0.8515
Information: wavefunction orthogonal band 677 0.8494
Information: wavefunction orthogonal band 678 0.8550
Information: wavefunction orthogonal band 679 0.8492
Information: wavefunction orthogonal band 680 0.8559
Information: wavefunction orthogonal band 681 0.8542
Information: wavefunction orthogonal band 682 0.8563
Information: wavefunction orthogonal band 683 0.8551
Information: wavefunction orthogonal band 684 0.8571
Information: wavefunction orthogonal band 685 0.8571
Information: wavefunction orthogonal band 686 0.8606
Information: wavefunction orthogonal band 687 0.8572
Information: wavefunction orthogonal band 688 0.8621
Information: wavefunction orthogonal band 689 0.8668
Information: wavefunction orthogonal band 690 0.8581
Information: wavefunction orthogonal band 691 0.8654
Information: wavefunction orthogonal band 692 0.8688
Information: wavefunction orthogonal band 693 0.8660
Information: wavefunction orthogonal band 694 0.8680
Information: wavefunction orthogonal band 695 0.8717
Information: wavefunction orthogonal band 696 0.8780
Information: wavefunction orthogonal band 697 0.8681
Information: wavefunction orthogonal band 698 0.8695
Information: wavefunction orthogonal band 699 0.8727
Information: wavefunction orthogonal band 700 0.8734
Information: wavefunction orthogonal band 701 0.8712
Information: wavefunction orthogonal band 702 0.8692
Information: wavefunction orthogonal band 703 0.8705
Information: wavefunction orthogonal band 704 0.8810
Information: wavefunction orthogonal band 705 0.8782
Information: wavefunction orthogonal band 706 0.8787
Information: wavefunction orthogonal band 707 0.8621
Information: wavefunction orthogonal band 708 0.8813
Information: wavefunction orthogonal band 709 0.8778
Information: wavefunction orthogonal band 710 0.8824
Information: wavefunction orthogonal band 711 0.8782
Information: wavefunction orthogonal band 712 0.8865
Information: wavefunction orthogonal band 713 0.8894
Information: wavefunction orthogonal band 714 0.8799
Information: wavefunction orthogonal band 715 0.8964
Information: wavefunction orthogonal band 716 0.8860
Information: wavefunction orthogonal band 717 0.8889
Information: wavefunction orthogonal band 718 0.8931
Information: wavefunction orthogonal band 723 0.8985
Information: wavefunction orthogonal band 752 0.8993
Information: wavefunction orthogonal band 759 0.8943
Information: wavefunction orthogonal band 776 0.8766
Information: wavefunction orthogonal band 778 0.8742
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107550673463E+04 0.31613E-01 -0.16341E+00 3349 0.130E+00 0.419E-01
RMM: 2 -0.107551335887E+04 -0.66242E-02 -0.10817E-01 4184 0.352E-01 0.311E-01
RMM: 3 -0.107551451789E+04 -0.11590E-02 -0.22636E-02 4260 0.126E-01 0.218E-01
RMM: 4 -0.107551472884E+04 -0.21095E-03 -0.76243E-03 3742 0.603E-02 0.127E-01
RMM: 5 -0.107551451522E+04 0.21362E-03 -0.27595E-03 3163 0.309E-02 0.555E-02
RMM: 6 -0.107551464399E+04 -0.12878E-03 -0.18418E-03 2696 0.181E-02 0.292E-02
RMM: 7 -0.107551478243E+04 -0.13844E-03 -0.14985E-03 2085 0.123E-02 0.152E-02
RMM: 8 -0.107551491076E+04 -0.12832E-03 -0.13881E-03 2024 0.104E-02 0.807E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 9 -0.107551504050E+04 -0.12974E-03 -0.13248E-03 1919 0.106E-02 0.477E-03
RMM: 10 -0.107551517241E+04 -0.13191E-03 -0.13815E-03 2070 0.139E-02 0.255E-03
RMM: 11 -0.107551529769E+04 -0.12528E-03 -0.12878E-03 1823 0.106E-02 0.185E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 12 -0.107551542104E+04 -0.12335E-03 -0.12825E-03 1798 0.116E-02 0.175E-03
RMM: 13 -0.107551554128E+04 -0.12024E-03 -0.12500E-03 1632 0.120E-02 0.148E-03
RMM: 14 -0.107551565899E+04 -0.11772E-03 -0.12281E-03 1569 0.127E-02 0.112E-03
RMM: 15 -0.107551577502E+04 -0.11603E-03 -0.12217E-03 1586 0.143E-02 0.884E-04
RMM: 16 -0.107551589196E+04 -0.11694E-03 -0.12381E-03 1638 0.155E-02 0.659E-04
RMM: 17 -0.107551600506E+04 -0.11310E-03 -0.12014E-03 1546 0.151E-02 0.819E-04
RMM: 18 -0.107551611916E+04 -0.11410E-03 -0.12104E-03 1568 0.157E-02 0.937E-04
RMM: 19 -0.107551623115E+04 -0.11198E-03 -0.11876E-03 1474 0.153E-02 0.150E-03
RMM: 20 -0.107551634393E+04 -0.11279E-03 -0.11976E-03 1526 0.154E-02 0.241E-03
RMM: 21 -0.107551645372E+04 -0.10979E-03 -0.11628E-03 1460 0.144E-02 0.298E-03
RMM: 22 -0.107551656395E+04 -0.11023E-03 -0.11708E-03 1509 0.154E-02 0.372E-03
RMM: 23 -0.107551667351E+04 -0.10956E-03 -0.11647E-03 1500 0.150E-02 0.438E-03
RMM: 24 -0.107551678162E+04 -0.10811E-03 -0.11473E-03 1431 0.147E-02 0.508E-03
RMM: 25 -0.107551688903E+04 -0.10741E-03 -0.11506E-03 1517 0.159E-02 0.582E-03
RMM: 26 -0.107551699617E+04 -0.10715E-03 -0.11431E-03 1481 0.160E-02 0.647E-03
RMM: 27 -0.107551710376E+04 -0.10759E-03 -0.11532E-03 1509 0.164E-02 0.715E-03
RMM: 28 -0.107551721047E+04 -0.10671E-03 -0.11380E-03 1501 0.159E-02 0.782E-03
RMM: 29 -0.107551731703E+04 -0.10656E-03 -0.11407E-03 1488 0.163E-02 0.848E-03
RMM: 30 -0.107551742342E+04 -0.10638E-03 -0.11379E-03 1502 0.163E-02 0.915E-03
RMM: 31 -0.107551752912E+04 -0.10570E-03 -0.11280E-03 1478 0.159E-02 0.982E-03
RMM: 32 -0.107551763472E+04 -0.10560E-03 -0.11308E-03 1477 0.162E-02 0.105E-02
RMM: 33 -0.107551774041E+04 -0.10570E-03 -0.11311E-03 1500 0.162E-02 0.111E-02
RMM: 34 -0.107551784492E+04 -0.10451E-03 -0.11129E-03 1457 0.156E-02 0.118E-02
RMM: 35 -0.107551794989E+04 -0.10497E-03 -0.11222E-03 1491 0.159E-02 0.125E-02
RMM: 36 -0.107551805379E+04 -0.10390E-03 -0.11106E-03 1506 0.159E-02 0.132E-02
RMM: 37 -0.107551815860E+04 -0.10481E-03 -0.11210E-03 1509 0.162E-02 0.138E-02
RMM: 38 -0.107551826183E+04 -0.10323E-03 -0.10978E-03 1431 0.153E-02 0.145E-02
RMM: 39 -0.107551836542E+04 -0.10359E-03 -0.11086E-03 1483 0.163E-02 0.152E-02
RMM: 40 -0.107551846933E+04 -0.10391E-03 -0.11107E-03 1499 0.161E-02 0.158E-02
RMM: 41 -0.107551857278E+04 -0.10345E-03 -0.11043E-03 1484 0.158E-02 0.165E-02
RMM: 42 -0.107551867583E+04 -0.10305E-03 -0.11029E-03 1473 0.156E-02 0.172E-02
RMM: 43 -0.107551877829E+04 -0.10246E-03 -0.10888E-03 1433 0.152E-02 0.178E-02
RMM: 44 -0.107551887992E+04 -0.10163E-03 -0.10874E-03 1450 0.159E-02 0.185E-02
RMM: 45 -0.107551898224E+04 -0.10232E-03 -0.10955E-03 1480 0.160E-02 0.191E-02
RMM: 46 -0.107551908370E+04 -0.10146E-03 -0.10820E-03 1460 0.154E-02 0.198E-02
RMM: 47 -0.107551918573E+04 -0.10203E-03 -0.10913E-03 1453 0.158E-02 0.203E-02
RMM: 48 -0.107551928678E+04 -0.10105E-03 -0.10791E-03 1437 0.154E-02 0.210E-02
RMM: 49 -0.107551938773E+04 -0.10095E-03 -0.10774E-03 1432 0.155E-02 0.216E-02
RMM: 50 -0.107551948796E+04 -0.10022E-03 -0.10744E-03 1429 0.155E-02 0.223E-02
RMM: 51 -0.107551958853E+04 -0.10058E-03 -0.10761E-03 1452 0.156E-02 0.229E-02
RMM: 52 -0.107551968756E+04 -0.99026E-04 -0.10568E-03 1384 0.152E-02 0.235E-02
RMM: 53 -0.107551978767E+04 -0.10011E-03 -0.10785E-03 1466 0.164E-02 0.242E-02
RMM: 54 -0.107551988692E+04 -0.99249E-04 -0.10627E-03 1417 0.154E-02 0.248E-02
RMM: 55 -0.107551998471E+04 -0.97786E-04 -0.10483E-03 1408 0.154E-02 0.254E-02
RMM: 56 -0.107552008340E+04 -0.98693E-04 -0.10597E-03 1453 0.160E-02 0.260E-02
RMM: 57 -0.107552018126E+04 -0.97855E-04 -0.10512E-03 1433 0.155E-02 0.266E-02
RMM: 58 -0.107552027846E+04 -0.97204E-04 -0.10412E-03 1402 0.152E-02 0.272E-02
RMM: 59 -0.107552037583E+04 -0.97368E-04 -0.10375E-03 1421 0.151E-02 0.278E-02
RMM: 60 -0.107552047269E+04 -0.96858E-04 -0.10359E-03 1417 0.150E-02 0.284E-02
RMM: 61 -0.107552056788E+04 -0.95197E-04 -0.10162E-03 1388 0.145E-02 0.290E-02
RMM: 62 -0.107552066343E+04 -0.95542E-04 -0.10228E-03 1404 0.153E-02 0.295E-02
RMM: 63 -0.107552075928E+04 -0.95855E-04 -0.10320E-03 1440 0.153E-02 0.300E-02
RMM: 64 -0.107552085273E+04 -0.93444E-04 -0.99741E-04 1360 0.143E-02
481 T= 675. E= -.10763693E+04 F= -.10755209E+04 E0= -.10754772E+04 EK= 0.13534E+02 SP= -.14E+02 SK= 0.68E-02
Information: wavefunction orthogonal band 722 0.8958
Information: wavefunction orthogonal band 766 0.8982
Information: wavefunction orthogonal band 767 0.8941
Information: wavefunction orthogonal band 769 0.8968
Information: wavefunction orthogonal band 770 0.8990
Information: wavefunction orthogonal band 771 0.8933
Information: wavefunction orthogonal band 772 0.8957
Information: wavefunction orthogonal band 773 0.8889
Information: wavefunction orthogonal band 774 0.8962
Information: wavefunction orthogonal band 775 0.8929
Information: wavefunction orthogonal band 776 0.8986
Information: wavefunction orthogonal band 777 0.8911
Information: wavefunction orthogonal band 778 0.8935
Information: wavefunction orthogonal band 780 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107551993160E+04 0.82768E-03 -0.13267E+00 3391 0.121E+00 0.361E-01
RMM: 2 -0.107552545193E+04 -0.55203E-02 -0.89205E-02 4217 0.333E-01 0.264E-01
RMM: 3 -0.107552635536E+04 -0.90343E-03 -0.17625E-02 4224 0.120E-01 0.195E-01
RMM: 4 -0.107552648762E+04 -0.13227E-03 -0.65625E-03 3691 0.553E-02 0.112E-01
RMM: 5 -0.107552646962E+04 0.18001E-04 -0.25924E-03 3150 0.295E-02 0.470E-02
RMM: 6 -0.107552658279E+04 -0.11316E-03 -0.16270E-03 2421 0.171E-02 0.269E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 7 -0.107552671547E+04 -0.13269E-03 -0.14180E-03 2063 0.122E-02 0.151E-02
RMM: 8 -0.107552683188E+04 -0.11640E-03 -0.12837E-03 2067 0.111E-02 0.640E-03
RMM: 9 -0.107552695307E+04 -0.12119E-03 -0.12434E-03 1886 0.106E-02 0.375E-03
RMM: 10 -0.107552707330E+04 -0.12022E-03 -0.12595E-03 1991 0.132E-02 0.165E-03
RMM: 11 -0.107552718592E+04 -0.11263E-03 -0.11705E-03 1824 0.112E-02 0.124E-03
RMM: 12 -0.107552729871E+04 -0.11279E-03 -0.11973E-03 1841 0.138E-02 0.127E-03
RMM: 13 -0.107552740648E+04 -0.10777E-03 -0.11373E-03 1561 0.127E-02 0.131E-03
RMM: 14 -0.107552751172E+04 -0.10524E-03 -0.11275E-03 1527 0.147E-02 0.172E-03
RMM: 15 -0.107552761694E+04 -0.10522E-03 -0.11303E-03 1518 0.153E-02 0.240E-03
RMM: 16 -0.107552771808E+04 -0.10114E-03 -0.10910E-03 1484 0.153E-02 0.265E-03
RMM: 17 -0.107552781733E+04 -0.99246E-04 -0.10666E-03 1475 0.164E-02 0.320E-03
RMM: 18 -0.107552791884E+04 -0.10151E-03 -0.10955E-03 1601 0.174E-02 0.366E-03
RMM: 19 -0.107552801658E+04 -0.97732E-04 -0.10429E-03 1466 0.146E-02 0.414E-03
RMM: 20 -0.107552811052E+04 -0.93941E-04 -0.10021E-03 1418 0.145E-02 0.466E-03
RMM: 21 -0.107552820584E+04 -0.95319E-04 -0.10328E-03 1518 0.168E-02 0.516E-03
RMM: 22 -0.107552829894E+04 -0.93105E-04 -0.10100E-03 1484 0.157E-02 0.563E-03
RMM: 23 -0.107552838966E+04 -0.90716E-04 -0.97446E-04 1452 0.150E-02
482 T= 672. E= -.10763860E+04 F= -.10755284E+04 E0= -.10754840E+04 EK= 0.13465E+02 SP= -.14E+02 SK= 0.42E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107539726464E+04 0.13103E+00 -0.11946E+00 3380 0.113E+00 0.354E-01
RMM: 2 -0.107540227054E+04 -0.50059E-02 -0.82604E-02 4206 0.323E-01 0.260E-01
RMM: 3 -0.107540295124E+04 -0.68071E-03 -0.16119E-02 4229 0.112E-01 0.182E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 4 -0.107540314399E+04 -0.19275E-03 -0.67491E-03 3610 0.531E-02 0.930E-02
RMM: 5 -0.107540320707E+04 -0.63075E-04 -0.32374E-03 3190 0.289E-02 0.472E-02
RMM: 6 -0.107540335448E+04 -0.14741E-03 -0.21036E-03 2472 0.170E-02 0.298E-02
RMM: 7 -0.107540353941E+04 -0.18493E-03 -0.19869E-03 2206 0.138E-02 0.157E-02
RMM: 8 -0.107540369307E+04 -0.15367E-03 -0.16638E-03 1992 0.102E-02 0.640E-03
RMM: 9 -0.107540385186E+04 -0.15878E-03 -0.16321E-03 1895 0.118E-02 0.442E-03
RMM: 10 -0.107540400855E+04 -0.15669E-03 -0.16548E-03 2195 0.174E-02 0.258E-03
RMM: 11 -0.107540415858E+04 -0.15003E-03 -0.15297E-03 1831 0.105E-02 0.199E-03
RMM: 12 -0.107540430046E+04 -0.14188E-03 -0.14872E-03 1944 0.134E-02 0.214E-03
RMM: 13 -0.107540443827E+04 -0.13781E-03 -0.14235E-03 1550 0.113E-02 0.282E-03
RMM: 14 -0.107540456772E+04 -0.12946E-03 -0.13570E-03 1500 0.140E-02 0.299E-03
RMM: 15 -0.107540469860E+04 -0.13087E-03 -0.13949E-03 1635 0.167E-02 0.293E-03
RMM: 16 -0.107540482274E+04 -0.12415E-03 -0.13201E-03 1589 0.159E-02 0.319E-03
RMM: 17 -0.107540494339E+04 -0.12064E-03 -0.12789E-03 1521 0.156E-02 0.346E-03
RMM: 18 -0.107540506116E+04 -0.11777E-03 -0.12601E-03 1582 0.170E-02 0.392E-03
RMM: 19 -0.107540517624E+04 -0.11508E-03 -0.12255E-03 1514 0.161E-02 0.450E-03
RMM: 20 -0.107540528719E+04 -0.11095E-03 -0.11913E-03 1544 0.163E-02 0.498E-03
RMM: 21 -0.107540539622E+04 -0.10903E-03 -0.11611E-03 1498 0.158E-02 0.548E-03
RMM: 22 -0.107540550235E+04 -0.10613E-03 -0.11385E-03 1537 0.163E-02 0.599E-03
RMM: 23 -0.107540560659E+04 -0.10424E-03 -0.11176E-03 1504 0.156E-02 0.652E-03
RMM: 24 -0.107540570796E+04 -0.10136E-03 -0.10872E-03 1521 0.154E-02 0.701E-03
RMM: 25 -0.107540580546E+04 -0.97502E-04 -0.10435E-03 1457 0.146E-02 0.753E-03
RMM: 26 -0.107540590145E+04 -0.95992E-04 -0.10325E-03 1522 0.159E-02 0.801E-03
RMM: 27 -0.107540599458E+04 -0.93131E-04 -0.10071E-03 1470 0.159E-02 0.853E-03
RMM: 28 -0.107540608749E+04 -0.92911E-04 -0.10090E-03 1554 0.166E-02 0.901E-03
RMM: 29 -0.107540617706E+04 -0.89566E-04 -0.96975E-04 1478 0.157E-02
483 T= 665. E= -.10763670E+04 F= -.10754062E+04 E0= -.10753626E+04 EK= 0.13317E+02 SP= -.14E+02 SK= 0.20E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107534276017E+04 0.63327E-01 -0.13822E+00 3392 0.120E+00 0.395E-01
RMM: 2 -0.107534887931E+04 -0.61191E-02 -0.93650E-02 4205 0.332E-01 0.297E-01
RMM: 3 -0.107534942582E+04 -0.54651E-03 -0.18887E-02 4169 0.119E-01 0.172E-01
RMM: 4 -0.107534991482E+04 -0.48899E-03 -0.63056E-03 3596 0.557E-02 0.950E-02
RMM: 5 -0.107534970614E+04 0.20867E-03 -0.25403E-03 3171 0.285E-02 0.542E-02
RMM: 6 -0.107534978330E+04 -0.77152E-04 -0.15426E-03 2550 0.171E-02 0.240E-02
RMM: 7 -0.107534991365E+04 -0.13035E-03 -0.13751E-03 2125 0.126E-02 0.918E-03
RMM: 8 -0.107535002693E+04 -0.11328E-03 -0.11761E-03 1901 0.933E-03 0.702E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 9 -0.107535013906E+04 -0.11214E-03 -0.11447E-03 1875 0.111E-02 0.463E-03
RMM: 10 -0.107535025600E+04 -0.11693E-03 -0.12582E-03 2266 0.175E-02 0.238E-03
RMM: 11 -0.107535036459E+04 -0.10860E-03 -0.11180E-03 1816 0.105E-02 0.196E-03
RMM: 12 -0.107535047283E+04 -0.10824E-03 -0.11517E-03 1974 0.136E-02 0.264E-03
RMM: 13 -0.107535057707E+04 -0.10424E-03 -0.10831E-03 1576 0.116E-02 0.308E-03
RMM: 14 -0.107535067934E+04 -0.10227E-03 -0.10969E-03 1578 0.150E-02 0.378E-03
RMM: 15 -0.107535078153E+04 -0.10219E-03 -0.11007E-03 1590 0.159E-02 0.433E-03
RMM: 16 -0.107535088207E+04 -0.10053E-03 -0.10838E-03 1580 0.162E-02 0.499E-03
RMM: 17 -0.107535098062E+04 -0.98559E-04 -0.10581E-03 1549 0.162E-02 0.562E-03
RMM: 18 -0.107535107950E+04 -0.98877E-04 -0.10708E-03 1590 0.171E-02 0.628E-03
RMM: 19 -0.107535117510E+04 -0.95597E-04 -0.10254E-03 1493 0.161E-02 0.686E-03
RMM: 20 -0.107535127203E+04 -0.96933E-04 -0.10555E-03 1581 0.172E-02 0.748E-03
RMM: 21 -0.107535136593E+04 -0.93902E-04 -0.10084E-03 1498 0.154E-02 0.808E-03
RMM: 22 -0.107535145904E+04 -0.93109E-04 -0.10118E-03 1557 0.161E-02 0.869E-03
RMM: 23 -0.107535155125E+04 -0.92204E-04 -0.99330E-04 1506 0.157E-02
484 T= 661. E= -.10763513E+04 F= -.10753516E+04 E0= -.10753108E+04 EK= 0.13252E+02 SP= -.14E+02 SK= 0.44E-03
Information: wavefunction orthogonal band 655 0.8982
Information: wavefunction orthogonal band 764 0.8832
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107551635143E+04 -0.16489E+00 -0.98082E-01 3438 0.100E+00 0.297E-01
RMM: 2 -0.107552135340E+04 -0.50020E-02 -0.67910E-02 4103 0.275E-01 0.233E-01
RMM: 3 -0.107552212320E+04 -0.76980E-03 -0.14145E-02 3956 0.988E-02 0.152E-01
RMM: 4 -0.107552247491E+04 -0.35171E-03 -0.48157E-03 3494 0.479E-02 0.910E-02
RMM: 5 -0.107552225951E+04 0.21540E-03 -0.17782E-03 2940 0.256E-02 0.390E-02
RMM: 6 -0.107552234405E+04 -0.84545E-04 -0.11363E-03 2295 0.152E-02 0.187E-02
RMM: 7 -0.107552242689E+04 -0.82841E-04 -0.96316E-04 2078 0.126E-02
485 T= 669. E= -.10763681E+04 F= -.10755224E+04 E0= -.10754852E+04 EK= 0.13400E+02 SP= -.14E+02 SK= 0.24E-05
Information: wavefunction orthogonal band 656 0.8741
Information: wavefunction orthogonal band 658 0.8740
Information: wavefunction orthogonal band 766 0.8931
Information: wavefunction orthogonal band 768 0.8994
Information: wavefunction orthogonal band 769 0.8769
Information: wavefunction orthogonal band 654 0.8724
Information: wavefunction orthogonal band 655 0.8795
Information: wavefunction orthogonal band 656 0.8822
Information: wavefunction orthogonal band 657 0.8834
Information: wavefunction orthogonal band 658 0.8881
Information: wavefunction orthogonal band 659 0.8891
Information: wavefunction orthogonal band 660 0.8937
Information: wavefunction orthogonal band 661 0.8976
Information: wavefunction orthogonal band 662 0.8966
Information: wavefunction orthogonal band 663 0.8972
Information: wavefunction orthogonal band 664 0.8970
Information: wavefunction orthogonal band 665 0.8992
Information: wavefunction orthogonal band 764 0.8528
Information: wavefunction orthogonal band 765 0.8452
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107564837721E+04 -0.12603E+00 -0.10138E+00 3462 0.101E+00 0.319E-01
RMM: 2 -0.107565359273E+04 -0.52155E-02 -0.67950E-02 4097 0.270E-01 0.240E-01
RMM: 3 -0.107565441709E+04 -0.82436E-03 -0.15259E-02 3926 0.999E-02 0.134E-01
RMM: 4 -0.107565475371E+04 -0.33663E-03 -0.47799E-03 3453 0.460E-02 0.607E-02
RMM: 5 -0.107565481259E+04 -0.58877E-04 -0.21788E-03 2860 0.236E-02 0.390E-02
RMM: 6 -0.107565492658E+04 -0.11399E-03 -0.15691E-03 2274 0.154E-02 0.150E-02
RMM: 7 -0.107565506044E+04 -0.13386E-03 -0.13909E-03 2138 0.138E-02 0.923E-03
RMM: 8 -0.107565518248E+04 -0.12204E-03 -0.12762E-03 1986 0.105E-02 0.541E-03
RMM: 9 -0.107565529646E+04 -0.11399E-03 -0.11418E-03 1875 0.115E-02 0.277E-03
RMM: 10 -0.107565541450E+04 -0.11803E-03 -0.12364E-03 2191 0.162E-02 0.195E-03
RMM: 11 -0.107565551704E+04 -0.10254E-03 -0.10584E-03 1764 0.110E-02 0.192E-03
RMM: 12 -0.107565562003E+04 -0.10300E-03 -0.10978E-03 1966 0.138E-02 0.222E-03
RMM: 13 -0.107565571202E+04 -0.91988E-04 -0.96621E-04 1622 0.115E-02
486 T= 675. E= -.10763931E+04 F= -.10756557E+04 E0= -.10756206E+04 EK= 0.13517E+02 SP= -.14E+02 SK= 0.40E-03
Information: wavefunction orthogonal band 656 0.8947
Information: wavefunction orthogonal band 770 0.8593
Information: wavefunction orthogonal band 652 0.8968
Information: wavefunction orthogonal band 654 0.8933
Information: wavefunction orthogonal band 655 0.8929
Information: wavefunction orthogonal band 656 0.8951
Information: wavefunction orthogonal band 657 0.8967
Information: wavefunction orthogonal band 762 0.8784
Information: wavefunction orthogonal band 763 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107543421507E+04 0.22140E+00 -0.11823E+00 3385 0.111E+00 0.319E-01
RMM: 2 -0.107544031093E+04 -0.60959E-02 -0.77159E-02 4156 0.307E-01 0.237E-01
RMM: 3 -0.107544124491E+04 -0.93399E-03 -0.15713E-02 4048 0.110E-01 0.142E-01
RMM: 4 -0.107544156230E+04 -0.31738E-03 -0.44927E-03 3566 0.507E-02 0.723E-02
RMM: 5 -0.107544145641E+04 0.10588E-03 -0.16658E-03 2926 0.257E-02 0.349E-02
RMM: 6 -0.107544152645E+04 -0.70034E-04 -0.10323E-03 2185 0.156E-02 0.175E-02
RMM: 7 -0.107544160824E+04 -0.81790E-04 -0.92057E-04 2125 0.143E-02
487 T= 666. E= -.10763805E+04 F= -.10754416E+04 E0= -.10754064E+04 EK= 0.13338E+02 SP= -.14E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 666 0.8993
Information: wavefunction orthogonal band 667 0.8907
Information: wavefunction orthogonal band 668 0.8805
Information: wavefunction orthogonal band 669 0.8906
Information: wavefunction orthogonal band 670 0.8909
Information: wavefunction orthogonal band 671 0.8881
Information: wavefunction orthogonal band 672 0.8962
Information: wavefunction orthogonal band 673 0.8943
Information: wavefunction orthogonal band 674 0.8929
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107508031557E+04 0.36121E+00 -0.15976E+00 3402 0.128E+00 0.391E-01
RMM: 2 -0.107508754601E+04 -0.72304E-02 -0.10237E-01 4167 0.364E-01 0.291E-01
RMM: 3 -0.107508809291E+04 -0.54689E-03 -0.19270E-02 4062 0.134E-01 0.149E-01
RMM: 4 -0.107508861810E+04 -0.52519E-03 -0.65055E-03 3882 0.636E-02 0.855E-02
RMM: 5 -0.107508851070E+04 0.10739E-03 -0.18740E-03 2970 0.277E-02 0.596E-02
RMM: 6 -0.107508859034E+04 -0.79634E-04 -0.14844E-03 2820 0.209E-02 0.209E-02
RMM: 7 -0.107508867288E+04 -0.82538E-04 -0.10130E-03 2049 0.138E-02 0.130E-02
RMM: 8 -0.107508875746E+04 -0.84587E-04 -0.96558E-04 2044 0.126E-02
488 T= 652. E= -.10763512E+04 F= -.10750888E+04 E0= -.10750522E+04 EK= 0.13054E+02 SP= -.14E+02 SK= 0.43E-02
Information: wavefunction orthogonal band 662 0.8936
Information: wavefunction orthogonal band 663 0.8928
Information: wavefunction orthogonal band 664 0.8919
Information: wavefunction orthogonal band 667 0.8943
Information: wavefunction orthogonal band 668 0.8934
Information: wavefunction orthogonal band 669 0.8947
Information: wavefunction orthogonal band 670 0.8962
Information: wavefunction orthogonal band 671 0.8953
Information: wavefunction orthogonal band 672 0.8942
Information: wavefunction orthogonal band 673 0.8951
Information: wavefunction orthogonal band 674 0.8995
Information: wavefunction orthogonal band 675 0.8930
Information: wavefunction orthogonal band 676 0.8888
Information: wavefunction orthogonal band 677 0.8983
Information: wavefunction orthogonal band 678 0.8929
Information: wavefunction orthogonal band 679 0.8983
Information: wavefunction orthogonal band 681 0.8989
Information: wavefunction orthogonal band 682 0.8941
Information: wavefunction orthogonal band 683 0.8995
Information: wavefunction orthogonal band 768 0.8741
Information: wavefunction orthogonal band 668 0.8968
Information: wavefunction orthogonal band 669 0.8893
Information: wavefunction orthogonal band 670 0.8938
Information: wavefunction orthogonal band 675 0.8940
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107499429045E+04 0.94382E-01 -0.13276E+00 3421 0.117E+00 0.365E-01
RMM: 2 -0.107500090169E+04 -0.66112E-02 -0.85664E-02 4138 0.321E-01 0.272E-01
RMM: 3 -0.107500172946E+04 -0.82777E-03 -0.18259E-02 3920 0.123E-01 0.140E-01
RMM: 4 -0.107500218283E+04 -0.45338E-03 -0.57606E-03 3741 0.577E-02 0.731E-02
RMM: 5 -0.107500221211E+04 -0.29277E-04 -0.22480E-03 2937 0.266E-02 0.509E-02
RMM: 6 -0.107500232162E+04 -0.10951E-03 -0.16784E-03 2457 0.180E-02 0.175E-02
RMM: 7 -0.107500246145E+04 -0.13983E-03 -0.14382E-03 2010 0.131E-02 0.107E-02
RMM: 8 -0.107500258655E+04 -0.12510E-03 -0.13179E-03 1963 0.115E-02 0.753E-03
RMM: 9 -0.107500271009E+04 -0.12354E-03 -0.12536E-03 1929 0.126E-02 0.320E-03
RMM: 10 -0.107500283374E+04 -0.12365E-03 -0.13161E-03 2193 0.174E-02 0.175E-03
RMM: 11 -0.107500294788E+04 -0.11414E-03 -0.11799E-03 1825 0.122E-02 0.160E-03
RMM: 12 -0.107500306106E+04 -0.11319E-03 -0.11959E-03 1989 0.140E-02 0.183E-03
RMM: 13 -0.107500316469E+04 -0.10363E-03 -0.10840E-03 1677 0.122E-02 0.202E-03
RMM: 14 -0.107500326825E+04 -0.10355E-03 -0.11122E-03 1716 0.152E-02 0.278E-03
RMM: 15 -0.107500336547E+04 -0.97225E-04 -0.10400E-03 1536 0.143E-02 0.318E-03
RMM: 16 -0.107500346267E+04 -0.97198E-04 -0.10553E-03 1638 0.167E-02 0.374E-03
RMM: 17 -0.107500355443E+04 -0.91755E-04 -0.99332E-04 1527 0.156E-02
489 T= 650. E= -.10763682E+04 F= -.10750036E+04 E0= -.10749644E+04 EK= 0.13015E+02 SP= -.14E+02 SK= 0.94E-02
Information: wavefunction orthogonal band 662 0.8968
Information: wavefunction orthogonal band 666 0.8995
Information: wavefunction orthogonal band 667 0.8996
Information: wavefunction orthogonal band 764 0.8524
Information: wavefunction orthogonal band 766 0.8806
Information: wavefunction orthogonal band 767 0.8813
Information: wavefunction orthogonal band 771 0.8050
Information: wavefunction orthogonal band 772 0.8849
Information: wavefunction orthogonal band 773 0.8910
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107504869514E+04 -0.45232E-01 -0.11118E+00 3416 0.108E+00 0.324E-01
RMM: 2 -0.107505433284E+04 -0.56377E-02 -0.72908E-02 4132 0.289E-01 0.242E-01
RMM: 3 -0.107505539788E+04 -0.10650E-02 -0.16519E-02 3956 0.108E-01 0.141E-01
RMM: 4 -0.107505571837E+04 -0.32049E-03 -0.44950E-03 3582 0.490E-02 0.622E-02
RMM: 5 -0.107505576031E+04 -0.41941E-04 -0.20209E-03 2789 0.244E-02 0.405E-02
RMM: 6 -0.107505583093E+04 -0.70618E-04 -0.12538E-03 2185 0.158E-02 0.181E-02
RMM: 7 -0.107505594574E+04 -0.11481E-03 -0.12385E-03 2083 0.148E-02 0.789E-03
RMM: 8 -0.107505604178E+04 -0.96037E-04 -0.10150E-03 1959 0.113E-02 0.543E-03
RMM: 9 -0.107505613636E+04 -0.94578E-04 -0.99011E-04 1814 0.115E-02
490 T= 656. E= -.10763831E+04 F= -.10750561E+04 E0= -.10750151E+04 EK= 0.13140E+02 SP= -.14E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 657 0.8764
Information: wavefunction orthogonal band 654 0.8790
Information: wavefunction orthogonal band 655 0.8858
Information: wavefunction orthogonal band 656 0.8930
Information: wavefunction orthogonal band 662 0.8972
Information: wavefunction orthogonal band 756 0.8496
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107505312849E+04 0.29133E-02 -0.13261E+00 3421 0.117E+00 0.368E-01
RMM: 2 -0.107505970464E+04 -0.65762E-02 -0.93706E-02 4196 0.325E-01 0.278E-01
RMM: 3 -0.107506083960E+04 -0.11350E-02 -0.21192E-02 4189 0.119E-01 0.199E-01
RMM: 4 -0.107506114217E+04 -0.30256E-03 -0.77059E-03 3651 0.561E-02 0.109E-01
RMM: 5 -0.107506113570E+04 0.64679E-05 -0.34605E-03 3136 0.295E-02 0.493E-02
RMM: 6 -0.107506133686E+04 -0.20117E-03 -0.26111E-03 2383 0.170E-02 0.266E-02
RMM: 7 -0.107506155323E+04 -0.21637E-03 -0.22642E-03 2085 0.132E-02 0.126E-02
RMM: 8 -0.107506176324E+04 -0.21001E-03 -0.22019E-03 1960 0.107E-02 0.713E-03
RMM: 9 -0.107506195724E+04 -0.19400E-03 -0.19750E-03 1855 0.113E-02 0.426E-03
RMM: 10 -0.107506216210E+04 -0.20485E-03 -0.21266E-03 2110 0.162E-02 0.201E-03
RMM: 11 -0.107506234519E+04 -0.18309E-03 -0.18713E-03 1866 0.116E-02 0.194E-03
RMM: 12 -0.107506253121E+04 -0.18602E-03 -0.19197E-03 1855 0.126E-02 0.268E-03
RMM: 13 -0.107506270074E+04 -0.16953E-03 -0.17390E-03 1576 0.119E-02 0.368E-03
RMM: 14 -0.107506287210E+04 -0.17136E-03 -0.17894E-03 1577 0.146E-02 0.441E-03
RMM: 15 -0.107506303021E+04 -0.15811E-03 -0.16542E-03 1478 0.145E-02 0.537E-03
RMM: 16 -0.107506319037E+04 -0.16015E-03 -0.16792E-03 1524 0.162E-02 0.632E-03
RMM: 17 -0.107506333842E+04 -0.14805E-03 -0.15632E-03 1515 0.164E-02 0.720E-03
RMM: 18 -0.107506348896E+04 -0.15054E-03 -0.15823E-03 1564 0.166E-02 0.805E-03
RMM: 19 -0.107506362791E+04 -0.13895E-03 -0.14516E-03 1418 0.148E-02 0.879E-03
RMM: 20 -0.107506376691E+04 -0.13900E-03 -0.14625E-03 1466 0.159E-02 0.951E-03
RMM: 21 -0.107506389851E+04 -0.13161E-03 -0.13879E-03 1461 0.158E-02 0.103E-02
RMM: 22 -0.107506402861E+04 -0.13009E-03 -0.13732E-03 1474 0.154E-02 0.110E-02
RMM: 23 -0.107506415095E+04 -0.12234E-03 -0.12880E-03 1436 0.148E-02 0.118E-02
RMM: 24 -0.107506427317E+04 -0.12222E-03 -0.12970E-03 1496 0.158E-02 0.125E-02
RMM: 25 -0.107506438765E+04 -0.11448E-03 -0.12154E-03 1430 0.152E-02 0.132E-02
RMM: 26 -0.107506450205E+04 -0.11440E-03 -0.12193E-03 1470 0.159E-02 0.139E-02
RMM: 27 -0.107506461108E+04 -0.10902E-03 -0.11633E-03 1458 0.155E-02 0.145E-02
RMM: 28 -0.107506471761E+04 -0.10653E-03 -0.11387E-03 1443 0.152E-02 0.152E-02
RMM: 29 -0.107506481920E+04 -0.10159E-03 -0.10881E-03 1440 0.156E-02 0.159E-02
RMM: 30 -0.107506491937E+04 -0.10017E-03 -0.10773E-03 1453 0.161E-02 0.165E-02
RMM: 31 -0.107506501596E+04 -0.96591E-04 -0.10395E-03 1459 0.161E-02 0.171E-02
RMM: 32 -0.107506511124E+04 -0.95279E-04 -0.10271E-03 1467 0.159E-02 0.177E-02
RMM: 33 -0.107506520195E+04 -0.90712E-04 -0.97903E-04 1443 0.152E-02
491 T= 662. E= -.10763788E+04 F= -.10750652E+04 E0= -.10750231E+04 EK= 0.13263E+02 SP= -.15E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 668 0.8885
Information: wavefunction orthogonal band 669 0.8894
Information: wavefunction orthogonal band 671 0.8960
Information: wavefunction orthogonal band 678 0.8835
Information: wavefunction orthogonal band 679 0.8884
Information: wavefunction orthogonal band 681 0.8935
Information: wavefunction orthogonal band 682 0.8940
Information: wavefunction orthogonal band 683 0.8974
Information: wavefunction orthogonal band 685 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107510120199E+04 -0.36091E-01 -0.12686E+00 3411 0.117E+00 0.317E-01
RMM: 2 -0.107510763420E+04 -0.64322E-02 -0.85762E-02 4208 0.327E-01 0.238E-01
RMM: 3 -0.107510869795E+04 -0.10638E-02 -0.16764E-02 4150 0.116E-01 0.168E-01
RMM: 4 -0.107510889919E+04 -0.20124E-03 -0.51573E-03 3534 0.552E-02 0.669E-02
RMM: 5 -0.107510895926E+04 -0.60068E-04 -0.23457E-03 3250 0.298E-02 0.444E-02
RMM: 6 -0.107510899180E+04 -0.32543E-04 -0.12436E-03 2239 0.166E-02 0.275E-02
RMM: 7 -0.107510909771E+04 -0.10591E-03 -0.12752E-03 2453 0.157E-02 0.124E-02
RMM: 8 -0.107510918847E+04 -0.90755E-04 -0.99233E-04 1893 0.103E-02
492 T= 671. E= -.10763704E+04 F= -.10751092E+04 E0= -.10750674E+04 EK= 0.13446E+02 SP= -.15E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 665 0.8984
Information: wavefunction orthogonal band 667 0.8196
Information: wavefunction orthogonal band 668 0.8571
Information: wavefunction orthogonal band 669 0.8599
Information: wavefunction orthogonal band 670 0.8521
Information: wavefunction orthogonal band 671 0.8668
Information: wavefunction orthogonal band 672 0.8811
Information: wavefunction orthogonal band 673 0.8587
Information: wavefunction orthogonal band 674 0.8591
Information: wavefunction orthogonal band 675 0.8768
Information: wavefunction orthogonal band 676 0.8710
Information: wavefunction orthogonal band 677 0.8707
Information: wavefunction orthogonal band 678 0.8984
Information: wavefunction orthogonal band 679 0.8705
Information: wavefunction orthogonal band 680 0.8762
Information: wavefunction orthogonal band 682 0.8836
Information: wavefunction orthogonal band 683 0.8936
Information: wavefunction orthogonal band 684 0.8989
Information: wavefunction orthogonal band 687 0.8907
Information: wavefunction orthogonal band 677 0.8844
Information: wavefunction orthogonal band 678 0.8854
Information: wavefunction orthogonal band 679 0.8658
Information: wavefunction orthogonal band 680 0.8658
Information: wavefunction orthogonal band 681 0.8404
Information: wavefunction orthogonal band 682 0.8732
Information: wavefunction orthogonal band 683 0.8578
Information: wavefunction orthogonal band 684 0.8874
Information: wavefunction orthogonal band 685 0.8668
Information: wavefunction orthogonal band 686 0.8570
Information: wavefunction orthogonal band 687 0.8708
Information: wavefunction orthogonal band 688 0.8639
Information: wavefunction orthogonal band 689 0.8749
Information: wavefunction orthogonal band 690 0.8787
Information: wavefunction orthogonal band 691 0.8784
Information: wavefunction orthogonal band 692 0.8514
Information: wavefunction orthogonal band 693 0.8960
Information: wavefunction orthogonal band 694 0.8893
Information: wavefunction orthogonal band 695 0.8791
Information: wavefunction orthogonal band 696 0.8877
Information: wavefunction orthogonal band 697 0.8970
Information: wavefunction orthogonal band 698 0.8825
Information: wavefunction orthogonal band 699 0.8910
Information: wavefunction orthogonal band 701 0.8834
Information: wavefunction orthogonal band 702 0.8974
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107531893434E+04 -0.20984E+00 -0.14373E+00 3408 0.120E+00 0.399E-01
RMM: 2 -0.107532506021E+04 -0.61259E-02 -0.92552E-02 4219 0.325E-01 0.288E-01
RMM: 3 -0.107532620753E+04 -0.11473E-02 -0.20808E-02 4147 0.123E-01 0.181E-01
RMM: 4 -0.107532670074E+04 -0.49321E-03 -0.84110E-03 3807 0.592E-02 0.105E-01
RMM: 5 -0.107532668000E+04 0.20739E-04 -0.36191E-03 3067 0.282E-02 0.525E-02
RMM: 6 -0.107532693380E+04 -0.25380E-03 -0.30434E-03 2613 0.180E-02 0.238E-02
RMM: 7 -0.107532716575E+04 -0.23194E-03 -0.24868E-03 2089 0.128E-02 0.122E-02
RMM: 8 -0.107532739417E+04 -0.22843E-03 -0.23775E-03 2028 0.117E-02 0.821E-03
RMM: 9 -0.107532760416E+04 -0.20999E-03 -0.21370E-03 1983 0.119E-02 0.506E-03
RMM: 10 -0.107532781428E+04 -0.21012E-03 -0.21642E-03 2099 0.149E-02 0.241E-03
RMM: 11 -0.107532799966E+04 -0.18539E-03 -0.18942E-03 1838 0.114E-02 0.218E-03
RMM: 12 -0.107532818228E+04 -0.18261E-03 -0.18863E-03 1905 0.129E-02 0.266E-03
RMM: 13 -0.107532834508E+04 -0.16280E-03 -0.16876E-03 1713 0.128E-02 0.395E-03
RMM: 14 -0.107532850572E+04 -0.16064E-03 -0.16777E-03 1666 0.147E-02 0.331E-03
RMM: 15 -0.107532864917E+04 -0.14345E-03 -0.15029E-03 1660 0.149E-02 0.258E-03
RMM: 16 -0.107532879279E+04 -0.14362E-03 -0.15377E-03 1768 0.178E-02 0.273E-03
RMM: 17 -0.107532892031E+04 -0.12751E-03 -0.13460E-03 1508 0.152E-02 0.312E-03
RMM: 18 -0.107532904772E+04 -0.12742E-03 -0.13698E-03 1650 0.181E-02 0.392E-03
RMM: 19 -0.107532916377E+04 -0.11604E-03 -0.12370E-03 1543 0.159E-02 0.451E-03
RMM: 20 -0.107532927710E+04 -0.11333E-03 -0.12101E-03 1557 0.155E-02 0.512E-03
RMM: 21 -0.107532937825E+04 -0.10116E-03 -0.10814E-03 1454 0.150E-02 0.580E-03
RMM: 22 -0.107532947884E+04 -0.10059E-03 -0.10892E-03 1562 0.166E-02 0.642E-03
RMM: 23 -0.107532957163E+04 -0.92790E-04 -0.10054E-03 1533 0.158E-02 0.702E-03
RMM: 24 -0.107532966113E+04 -0.89497E-04 -0.97207E-04 1529 0.153E-02
493 T= 689. E= -.10763824E+04 F= -.10753297E+04 E0= -.10752894E+04 EK= 0.13803E+02 SP= -.15E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 669 0.8950
Information: wavefunction orthogonal band 735 0.8887
Information: wavefunction orthogonal band 659 0.8939
Information: wavefunction orthogonal band 663 0.8921
Information: wavefunction orthogonal band 664 0.8977
Information: wavefunction orthogonal band 665 0.8949
Information: wavefunction orthogonal band 667 0.8993
Information: wavefunction orthogonal band 668 0.8903
Information: wavefunction orthogonal band 669 0.8944
Information: wavefunction orthogonal band 681 0.8973
Information: wavefunction orthogonal band 682 0.8852
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107560331187E+04 -0.27374E+00 -0.10835E+00 3406 0.108E+00 0.286E-01
RMM: 2 -0.107560857628E+04 -0.52644E-02 -0.68988E-02 4109 0.293E-01 0.215E-01
RMM: 3 -0.107560927975E+04 -0.70347E-03 -0.13186E-02 4049 0.105E-01 0.144E-01
RMM: 4 -0.107560954688E+04 -0.26713E-03 -0.47486E-03 3577 0.504E-02 0.791E-02
RMM: 5 -0.107560948423E+04 0.62654E-04 -0.18279E-03 3038 0.264E-02 0.394E-02
RMM: 6 -0.107560955843E+04 -0.74204E-04 -0.10904E-03 2255 0.159E-02 0.213E-02
RMM: 7 -0.107560965204E+04 -0.93613E-04 -0.96680E-04 2097 0.137E-02
494 T= 710. E= -.10763965E+04 F= -.10756097E+04 E0= -.10755714E+04 EK= 0.14228E+02 SP= -.15E+02 SK= 0.36E-01
Information: wavefunction orthogonal band 750 0.8972
Information: wavefunction orthogonal band 753 0.8875
Information: wavefunction orthogonal band 754 0.8988
Information: wavefunction orthogonal band 756 0.8978
Information: wavefunction orthogonal band 759 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107578583682E+04 -0.17628E+00 -0.13533E+00 3408 0.119E+00 0.370E-01
RMM: 2 -0.107579199984E+04 -0.61630E-02 -0.87059E-02 4154 0.324E-01 0.279E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 3 -0.107579266768E+04 -0.66784E-03 -0.18681E-02 4090 0.117E-01 0.152E-01
RMM: 4 -0.107579317863E+04 -0.51095E-03 -0.65184E-03 3666 0.547E-02 0.835E-02
RMM: 5 -0.107579314096E+04 0.37674E-04 -0.26117E-03 2996 0.261E-02 0.530E-02
RMM: 6 -0.107579330899E+04 -0.16803E-03 -0.21505E-03 2677 0.185E-02 0.162E-02
RMM: 7 -0.107579346649E+04 -0.15750E-03 -0.16814E-03 2020 0.124E-02 0.107E-02
RMM: 8 -0.107579362137E+04 -0.15487E-03 -0.16239E-03 2068 0.120E-02 0.764E-03
RMM: 9 -0.107579377035E+04 -0.14898E-03 -0.15078E-03 1959 0.111E-02 0.474E-03
RMM: 10 -0.107579391381E+04 -0.14347E-03 -0.14766E-03 2006 0.123E-02 0.173E-03
RMM: 11 -0.107579404498E+04 -0.13116E-03 -0.13461E-03 1849 0.113E-02 0.165E-03
RMM: 12 -0.107579417415E+04 -0.12918E-03 -0.13619E-03 2017 0.144E-02 0.200E-03
RMM: 13 -0.107579429443E+04 -0.12027E-03 -0.12662E-03 1696 0.131E-02 0.291E-03
RMM: 14 -0.107579441185E+04 -0.11742E-03 -0.12416E-03 1643 0.149E-02 0.296E-03
RMM: 15 -0.107579452236E+04 -0.11051E-03 -0.11736E-03 1551 0.148E-02 0.313E-03
RMM: 16 -0.107579463015E+04 -0.10779E-03 -0.11554E-03 1609 0.158E-02 0.326E-03
RMM: 17 -0.107579473079E+04 -0.10064E-03 -0.10744E-03 1537 0.153E-02 0.335E-03
RMM: 18 -0.107579483205E+04 -0.10125E-03 -0.11005E-03 1621 0.174E-02 0.370E-03
RMM: 19 -0.107579492725E+04 -0.95208E-04 -0.10252E-03 1492 0.152E-02 0.424E-03
RMM: 20 -0.107579502006E+04 -0.92809E-04 -0.10062E-03 1553 0.154E-02 0.476E-03
RMM: 21 -0.107579510823E+04 -0.88165E-04 -0.94797E-04 1465 0.147E-02
495 T= 728. E= -.10763867E+04 F= -.10757951E+04 E0= -.10757579E+04 EK= 0.14584E+02 SP= -.15E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 744 0.8978
Information: wavefunction orthogonal band 760 0.8948
Information: wavefunction orthogonal band 653 0.8992
Information: wavefunction orthogonal band 660 0.8594
Information: wavefunction orthogonal band 663 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107599054812E+04 -0.19553E+00 -0.12786E+00 3373 0.116E+00 0.335E-01
RMM: 2 -0.107599702201E+04 -0.64739E-02 -0.85208E-02 4134 0.318E-01 0.256E-01
RMM: 3 -0.107599797326E+04 -0.95124E-03 -0.17921E-02 4071 0.115E-01 0.161E-01
RMM: 4 -0.107599812452E+04 -0.15127E-03 -0.47045E-03 3501 0.530E-02 0.547E-02
RMM: 5 -0.107599826693E+04 -0.14240E-03 -0.21182E-03 3091 0.268E-02 0.407E-02
RMM: 6 -0.107599832521E+04 -0.58286E-04 -0.12446E-03 2074 0.157E-02 0.230E-02
RMM: 7 -0.107599844039E+04 -0.11518E-03 -0.12512E-03 2287 0.159E-02 0.961E-03
RMM: 8 -0.107599853934E+04 -0.98948E-04 -0.10438E-03 1835 0.966E-03 0.694E-03
RMM: 9 -0.107599862776E+04 -0.88426E-04 -0.92914E-04 1792 0.111E-02
496 T= 746. E= -.10763886E+04 F= -.10759986E+04 E0= -.10759623E+04 EK= 0.14937E+02 SP= -.15E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 657 0.8923
Information: wavefunction orthogonal band 761 0.8924
Information: wavefunction orthogonal band 666 0.8955
Information: wavefunction orthogonal band 672 0.8912
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107619975803E+04 -0.20122E+00 -0.11636E+00 3421 0.112E+00 0.314E-01
RMM: 2 -0.107620595934E+04 -0.62013E-02 -0.80197E-02 4113 0.307E-01 0.243E-01
RMM: 3 -0.107620691734E+04 -0.95800E-03 -0.16134E-02 3950 0.108E-01 0.147E-01
RMM: 4 -0.107620720382E+04 -0.28648E-03 -0.51002E-03 3473 0.501E-02 0.506E-02
RMM: 5 -0.107620740237E+04 -0.19855E-03 -0.26175E-03 2966 0.254E-02 0.375E-02
RMM: 6 -0.107620753183E+04 -0.12947E-03 -0.18687E-03 2054 0.158E-02 0.184E-02
RMM: 7 -0.107620769985E+04 -0.16802E-03 -0.17965E-03 2276 0.165E-02 0.747E-03
RMM: 8 -0.107620785694E+04 -0.15709E-03 -0.16100E-03 1891 0.993E-03 0.561E-03
RMM: 9 -0.107620799703E+04 -0.14009E-03 -0.14378E-03 1848 0.109E-02 0.437E-03
RMM: 10 -0.107620813830E+04 -0.14127E-03 -0.14861E-03 2191 0.165E-02 0.255E-03
RMM: 11 -0.107620826400E+04 -0.12570E-03 -0.13173E-03 1839 0.130E-02 0.203E-03
RMM: 12 -0.107620838747E+04 -0.12347E-03 -0.13036E-03 1911 0.145E-02 0.270E-03
RMM: 13 -0.107620850140E+04 -0.11393E-03 -0.12094E-03 1762 0.146E-02 0.325E-03
RMM: 14 -0.107620861203E+04 -0.11063E-03 -0.11794E-03 1643 0.152E-02 0.396E-03
RMM: 15 -0.107620871521E+04 -0.10318E-03 -0.11207E-03 1582 0.161E-02 0.465E-03
RMM: 16 -0.107620881357E+04 -0.98363E-04 -0.10690E-03 1544 0.157E-02 0.517E-03
RMM: 17 -0.107620890517E+04 -0.91602E-04 -0.10004E-03 1576 0.167E-02 0.568E-03
RMM: 18 -0.107620899526E+04 -0.90084E-04 -0.98209E-04 1569 0.171E-02
497 T= 762. E= -.10763993E+04 F= -.10762090E+04 E0= -.10761731E+04 EK= 0.15269E+02 SP= -.15E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 758 0.8854
Information: wavefunction orthogonal band 659 0.8715
Information: wavefunction orthogonal band 660 0.8952
Information: wavefunction orthogonal band 661 0.8639
Information: wavefunction orthogonal band 662 0.8581
Information: wavefunction orthogonal band 665 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107630663610E+04 -0.97731E-01 -0.13420E+00 3421 0.117E+00 0.376E-01
RMM: 2 -0.107631279260E+04 -0.61565E-02 -0.89804E-02 4139 0.321E-01 0.278E-01
RMM: 3 -0.107631361618E+04 -0.82358E-03 -0.19082E-02 3988 0.117E-01 0.147E-01
RMM: 4 -0.107631410834E+04 -0.49216E-03 -0.62708E-03 3677 0.539E-02 0.846E-02
RMM: 5 -0.107631405955E+04 0.48793E-04 -0.24939E-03 2893 0.258E-02 0.466E-02
RMM: 6 -0.107631422692E+04 -0.16737E-03 -0.19787E-03 2513 0.175E-02 0.145E-02
RMM: 7 -0.107631438763E+04 -0.16071E-03 -0.16820E-03 1983 0.120E-02 0.110E-02
RMM: 8 -0.107631453715E+04 -0.14953E-03 -0.15665E-03 1958 0.113E-02 0.739E-03
RMM: 9 -0.107631468135E+04 -0.14420E-03 -0.14853E-03 1898 0.119E-02 0.393E-03
RMM: 10 -0.107631482456E+04 -0.14321E-03 -0.15069E-03 2116 0.149E-02 0.225E-03
RMM: 11 -0.107631495630E+04 -0.13174E-03 -0.13465E-03 1749 0.103E-02 0.199E-03
RMM: 12 -0.107631508529E+04 -0.12899E-03 -0.13515E-03 1936 0.135E-02 0.178E-03
RMM: 13 -0.107631520628E+04 -0.12099E-03 -0.12679E-03 1637 0.125E-02 0.139E-03
RMM: 14 -0.107631532384E+04 -0.11756E-03 -0.12429E-03 1695 0.144E-02 0.125E-03
RMM: 15 -0.107631543614E+04 -0.11231E-03 -0.11958E-03 1532 0.143E-02 0.122E-03
RMM: 16 -0.107631554449E+04 -0.10835E-03 -0.11576E-03 1558 0.155E-02 0.154E-03
RMM: 17 -0.107631564859E+04 -0.10410E-03 -0.11169E-03 1554 0.161E-02 0.266E-03
RMM: 18 -0.107631575190E+04 -0.10331E-03 -0.11133E-03 1588 0.163E-02 0.217E-03
RMM: 19 -0.107631584873E+04 -0.96826E-04 -0.10382E-03 1549 0.147E-02 0.194E-03
RMM: 20 -0.107631594374E+04 -0.95018E-04 -0.10218E-03 1605 0.156E-02 0.182E-03
RMM: 21 -0.107631603519E+04 -0.91441E-04 -0.98175E-04 1534 0.147E-02
498 T= 772. E= -.10764033E+04 F= -.10763160E+04 E0= -.10762797E+04 EK= 0.15475E+02 SP= -.16E+02 SK= 0.86E-02
Information: wavefunction orthogonal band 661 0.8853
Information: wavefunction orthogonal band 662 0.8706
Information: wavefunction orthogonal band 663 0.8881
Information: wavefunction orthogonal band 667 0.8943
Information: wavefunction orthogonal band 669 0.8989
Information: wavefunction orthogonal band 672 0.8925
Information: wavefunction orthogonal band 674 0.8958
Information: wavefunction orthogonal band 720 0.8991
Information: wavefunction orthogonal band 725 0.8903
Information: wavefunction orthogonal band 659 0.8507
Information: wavefunction orthogonal band 660 0.8843
Information: wavefunction orthogonal band 666 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107628531639E+04 0.30627E-01 -0.14253E+00 3392 0.123E+00 0.364E-01
RMM: 2 -0.107629202439E+04 -0.67080E-02 -0.94609E-02 4171 0.336E-01 0.281E-01
RMM: 3 -0.107629285119E+04 -0.82680E-03 -0.19553E-02 4061 0.120E-01 0.167E-01
RMM: 4 -0.107629337923E+04 -0.52805E-03 -0.67786E-03 3645 0.578E-02 0.956E-02
RMM: 5 -0.107629316178E+04 0.21745E-03 -0.27353E-03 3092 0.287E-02 0.506E-02
RMM: 6 -0.107629330455E+04 -0.14276E-03 -0.19287E-03 2577 0.174E-02 0.194E-02
RMM: 7 -0.107629345927E+04 -0.15472E-03 -0.16128E-03 1992 0.120E-02 0.885E-03
RMM: 8 -0.107629360156E+04 -0.14229E-03 -0.14748E-03 1959 0.107E-02 0.680E-03
RMM: 9 -0.107629373711E+04 -0.13555E-03 -0.13874E-03 1844 0.102E-02 0.325E-03
RMM: 10 -0.107629386929E+04 -0.13218E-03 -0.13967E-03 2170 0.150E-02 0.168E-03
RMM: 11 -0.107629399293E+04 -0.12364E-03 -0.12798E-03 1784 0.113E-02 0.163E-03
RMM: 12 -0.107629411256E+04 -0.11962E-03 -0.12715E-03 1999 0.141E-02 0.209E-03
RMM: 13 -0.107629422588E+04 -0.11332E-03 -0.11916E-03 1591 0.123E-02 0.306E-03
RMM: 14 -0.107629433236E+04 -0.10649E-03 -0.11449E-03 1630 0.144E-02 0.288E-03
RMM: 15 -0.107629443486E+04 -0.10249E-03 -0.10980E-03 1545 0.147E-02 0.293E-03
RMM: 16 -0.107629453423E+04 -0.99375E-04 -0.10808E-03 1664 0.168E-02 0.301E-03
RMM: 17 -0.107629462886E+04 -0.94631E-04 -0.10203E-03 1554 0.159E-02 0.328E-03
RMM: 18 -0.107629472178E+04 -0.92919E-04 -0.10165E-03 1618 0.170E-02 0.363E-03
RMM: 19 -0.107629480840E+04 -0.86616E-04 -0.93695E-04 1464 0.151E-02
499 T= 775. E= -.10764038E+04 F= -.10762948E+04 E0= -.10762573E+04 EK= 0.15519E+02 SP= -.16E+02 SK= 0.26E-02
Information: wavefunction orthogonal band 657 0.8939
Information: wavefunction orthogonal band 658 0.8962
Information: wavefunction orthogonal band 659 0.8316
Information: wavefunction orthogonal band 660 0.8782
Information: wavefunction orthogonal band 661 0.8972
Information: wavefunction orthogonal band 663 0.8948
Information: wavefunction orthogonal band 670 0.8684
Information: wavefunction orthogonal band 717 0.8929
Information: wavefunction orthogonal band 720 0.8954
Information: wavefunction orthogonal band 657 0.8444
Information: wavefunction orthogonal band 659 0.8974
Information: wavefunction orthogonal band 692 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107616770479E+04 0.12702E+00 -0.14594E+00 3390 0.121E+00 0.402E-01
RMM: 2 -0.107617400582E+04 -0.63010E-02 -0.96756E-02 4149 0.331E-01 0.303E-01
RMM: 3 -0.107617449504E+04 -0.48922E-03 -0.20325E-02 3995 0.121E-01 0.160E-01
RMM: 4 -0.107617501323E+04 -0.51819E-03 -0.66898E-03 3703 0.573E-02 0.914E-02
RMM: 5 -0.107617496440E+04 0.48831E-04 -0.26027E-03 2996 0.272E-02 0.622E-02
RMM: 6 -0.107617508560E+04 -0.12120E-03 -0.19365E-03 2768 0.195E-02 0.218E-02
RMM: 7 -0.107617522589E+04 -0.14029E-03 -0.15707E-03 1981 0.123E-02 0.116E-02
RMM: 8 -0.107617536334E+04 -0.13745E-03 -0.14383E-03 2019 0.116E-02 0.973E-03
RMM: 9 -0.107617549512E+04 -0.13177E-03 -0.13611E-03 1842 0.984E-03 0.645E-03
RMM: 10 -0.107617561908E+04 -0.12396E-03 -0.13005E-03 1925 0.117E-02 0.249E-03
RMM: 11 -0.107617574055E+04 -0.12147E-03 -0.12666E-03 1879 0.118E-02 0.194E-03
RMM: 12 -0.107617585580E+04 -0.11525E-03 -0.12219E-03 1877 0.128E-02 0.138E-03
RMM: 13 -0.107617596551E+04 -0.10971E-03 -0.11571E-03 1658 0.117E-02 0.109E-03
RMM: 14 -0.107617606907E+04 -0.10355E-03 -0.10989E-03 1526 0.130E-02 0.122E-03
RMM: 15 -0.107617617089E+04 -0.10183E-03 -0.10996E-03 1524 0.150E-02 0.199E-03
RMM: 16 -0.107617626820E+04 -0.97306E-04 -0.10610E-03 1591 0.159E-02 0.257E-03
RMM: 17 -0.107617636169E+04 -0.93493E-04 -0.10049E-03 1453 0.146E-02 0.330E-03
RMM: 18 -0.107617645154E+04 -0.89854E-04 -0.96975E-04 1508 0.152E-02
500 T= 770. E= -.10764065E+04 F= -.10761765E+04 E0= -.10761375E+04 EK= 0.15425E+02 SP= -.16E+02 SK= 0.94E-04
Information: wavefunction orthogonal band 656 0.8852
Information: wavefunction orthogonal band 670 0.8867
Information: wavefunction orthogonal band 706 0.8987
Information: wavefunction orthogonal band 733 0.8983
Information: wavefunction orthogonal band 738 0.8998
Information: wavefunction orthogonal band 654 0.8606
Information: wavefunction orthogonal band 656 0.8547
Information: wavefunction orthogonal band 657 0.8750
Information: wavefunction orthogonal band 658 0.8964
Information: wavefunction orthogonal band 662 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107594524939E+04 0.23111E+00 -0.12409E+00 3386 0.113E+00 0.343E-01
RMM: 2 -0.107595129877E+04 -0.60494E-02 -0.83090E-02 4121 0.304E-01 0.265E-01
RMM: 3 -0.107595222292E+04 -0.92415E-03 -0.18670E-02 3935 0.108E-01 0.153E-01
RMM: 4 -0.107595269439E+04 -0.47147E-03 -0.64597E-03 3469 0.507E-02 0.690E-02
RMM: 5 -0.107595286084E+04 -0.16645E-03 -0.36021E-03 2966 0.260E-02 0.482E-02
RMM: 6 -0.107595305699E+04 -0.19614E-03 -0.26212E-03 2264 0.163E-02 0.193E-02
RMM: 7 -0.107595330379E+04 -0.24681E-03 -0.25643E-03 2076 0.139E-02 0.756E-03
RMM: 8 -0.107595352843E+04 -0.22463E-03 -0.22830E-03 1933 0.104E-02 0.564E-03
RMM: 9 -0.107595374647E+04 -0.21804E-03 -0.22180E-03 1874 0.109E-02 0.345E-03
RMM: 10 -0.107595395221E+04 -0.20574E-03 -0.21409E-03 2150 0.158E-02 0.192E-03
RMM: 11 -0.107595415319E+04 -0.20098E-03 -0.20704E-03 1907 0.133E-02 0.221E-03
RMM: 12 -0.107595434298E+04 -0.18980E-03 -0.19810E-03 1964 0.147E-02 0.310E-03
RMM: 13 -0.107595452611E+04 -0.18313E-03 -0.18916E-03 1595 0.128E-02 0.382E-03
RMM: 14 -0.107595469944E+04 -0.17332E-03 -0.18141E-03 1641 0.156E-02 0.478E-03
RMM: 15 -0.107595486891E+04 -0.16948E-03 -0.17807E-03 1600 0.160E-02 0.556E-03
RMM: 16 -0.107595503136E+04 -0.16245E-03 -0.17079E-03 1630 0.165E-02 0.634E-03
RMM: 17 -0.107595518790E+04 -0.15654E-03 -0.16481E-03 1536 0.155E-02 0.717E-03
RMM: 18 -0.107595533687E+04 -0.14897E-03 -0.15640E-03 1525 0.157E-02 0.800E-03
RMM: 19 -0.107595548199E+04 -0.14512E-03 -0.15322E-03 1541 0.161E-02 0.871E-03
RMM: 20 -0.107595562153E+04 -0.13954E-03 -0.14832E-03 1610 0.166E-02 0.939E-03
RMM: 21 -0.107595575571E+04 -0.13417E-03 -0.14215E-03 1609 0.151E-02 0.980E-03
RMM: 22 -0.107595588361E+04 -0.12791E-03 -0.13662E-03 1749 0.158E-02 0.101E-02
RMM: 23 -0.107595601012E+04 -0.12651E-03 -0.13520E-03 1651 0.159E-02 0.106E-02
RMM: 24 -0.107595613030E+04 -0.12018E-03 -0.12850E-03 1532 0.149E-02 0.112E-02
RMM: 25 -0.107595624642E+04 -0.11612E-03 -0.12375E-03 1554 0.146E-02 0.118E-02
RMM: 26 -0.107595635703E+04 -0.11061E-03 -0.11845E-03 1514 0.151E-02 0.124E-02
RMM: 27 -0.107595646714E+04 -0.11011E-03 -0.11815E-03 1528 0.156E-02 0.131E-02
RMM: 28 -0.107595656994E+04 -0.10281E-03 -0.11020E-03 1469 0.144E-02 0.137E-02
RMM: 29 -0.107595667077E+04 -0.10083E-03 -0.10846E-03 1506 0.153E-02 0.143E-02
RMM: 30 -0.107595676780E+04 -0.97027E-04 -0.10470E-03 1511 0.154E-02 0.149E-02
RMM: 31 -0.107595686245E+04 -0.94659E-04 -0.10269E-03 1489 0.156E-02 0.155E-02
RMM: 32 -0.107595695270E+04 -0.90247E-04 -0.97507E-04 1464 0.153E-02
501 T= 759. E= -.10764030E+04 F= -.10759570E+04 E0= -.10759170E+04 EK= 0.15200E+02 SP= -.16E+02 SK= 0.71E-03
Information: wavefunction orthogonal band 657 0.8722
Information: wavefunction orthogonal band 658 0.8756
Information: wavefunction orthogonal band 659 0.8954
Information: wavefunction orthogonal band 660 0.8790
Information: wavefunction orthogonal band 661 0.8879
Information: wavefunction orthogonal band 662 0.8890
Information: wavefunction orthogonal band 686 0.8968
Information: wavefunction orthogonal band 691 0.8994
Information: wavefunction orthogonal band 698 0.8961
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107566632625E+04 0.29054E+00 -0.13145E+00 3377 0.118E+00 0.364E-01
RMM: 2 -0.107567243204E+04 -0.61058E-02 -0.87862E-02 4125 0.320E-01 0.275E-01
RMM: 3 -0.107567330902E+04 -0.87698E-03 -0.18728E-02 3983 0.114E-01 0.162E-01
RMM: 4 -0.107567358513E+04 -0.27611E-03 -0.53517E-03 3420 0.530E-02 0.628E-02
RMM: 5 -0.107567371689E+04 -0.13176E-03 -0.26726E-03 3188 0.275E-02 0.497E-02
RMM: 6 -0.107567377851E+04 -0.61616E-04 -0.15052E-03 2260 0.161E-02 0.241E-02
RMM: 7 -0.107567392630E+04 -0.14779E-03 -0.16183E-03 2206 0.146E-02 0.896E-03
RMM: 8 -0.107567404581E+04 -0.11951E-03 -0.12489E-03 1882 0.966E-03 0.621E-03
RMM: 9 -0.107567417035E+04 -0.12454E-03 -0.12937E-03 1894 0.116E-02 0.514E-03
RMM: 10 -0.107567428783E+04 -0.11748E-03 -0.12795E-03 2295 0.179E-02 0.346E-03
RMM: 11 -0.107567440377E+04 -0.11595E-03 -0.12019E-03 1787 0.106E-02 0.222E-03
RMM: 12 -0.107567451050E+04 -0.10673E-03 -0.11338E-03 2055 0.138E-02 0.281E-03
RMM: 13 -0.107567461872E+04 -0.10822E-03 -0.11359E-03 1597 0.121E-02 0.333E-03
RMM: 14 -0.107567471528E+04 -0.96551E-04 -0.10332E-03 1506 0.143E-02 0.381E-03
RMM: 15 -0.107567481814E+04 -0.10286E-03 -0.11275E-03 1667 0.175E-02 0.439E-03
RMM: 16 -0.107567491028E+04 -0.92140E-04 -0.99360E-04 1522 0.151E-02
502 T= 743. E= -.10763922E+04 F= -.10756749E+04 E0= -.10756350E+04 EK= 0.14890E+02 SP= -.16E+02 SK= 0.30E-02
Information: wavefunction orthogonal band 694 0.8976
Information: wavefunction orthogonal band 654 0.8785
Information: wavefunction orthogonal band 655 0.8814
Information: wavefunction orthogonal band 656 0.8900
Information: wavefunction orthogonal band 657 0.8879
Information: wavefunction orthogonal band 658 0.8961
Information: wavefunction orthogonal band 659 0.8957
Information: wavefunction orthogonal band 660 0.8992
Information: wavefunction orthogonal band 667 0.8983
Information: wavefunction orthogonal band 668 0.8990
Information: wavefunction orthogonal band 737 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107544751242E+04 0.22731E+00 -0.12457E+00 3416 0.120E+00 0.299E-01
RMM: 2 -0.107545445775E+04 -0.69453E-02 -0.89084E-02 4216 0.340E-01 0.225E-01
RMM: 3 -0.107545579585E+04 -0.13381E-02 -0.18633E-02 4113 0.118E-01 0.178E-01
RMM: 4 -0.107545596780E+04 -0.17195E-03 -0.58959E-03 3648 0.529E-02 0.110E-01
RMM: 5 -0.107545602946E+04 -0.61665E-04 -0.36987E-03 3086 0.324E-02 0.352E-02
RMM: 6 -0.107545621286E+04 -0.18339E-03 -0.22269E-03 2444 0.172E-02 0.236E-02
RMM: 7 -0.107545640322E+04 -0.19036E-03 -0.20799E-03 2012 0.117E-02 0.138E-02
RMM: 8 -0.107545658143E+04 -0.17821E-03 -0.18764E-03 1953 0.105E-02 0.679E-03
RMM: 9 -0.107545675812E+04 -0.17669E-03 -0.18116E-03 1844 0.961E-03 0.414E-03
RMM: 10 -0.107545692578E+04 -0.16766E-03 -0.17237E-03 1973 0.124E-02 0.321E-03
RMM: 11 -0.107545708917E+04 -0.16339E-03 -0.16916E-03 1865 0.121E-02 0.229E-03
RMM: 12 -0.107545724373E+04 -0.15456E-03 -0.16091E-03 1846 0.128E-02 0.196E-03
RMM: 13 -0.107545739463E+04 -0.15090E-03 -0.15711E-03 1557 0.123E-02 0.280E-03
RMM: 14 -0.107545753523E+04 -0.14060E-03 -0.14637E-03 1443 0.132E-02 0.368E-03
RMM: 15 -0.107545767749E+04 -0.14226E-03 -0.15066E-03 1579 0.160E-02 0.450E-03
RMM: 16 -0.107545781055E+04 -0.13306E-03 -0.13959E-03 1469 0.144E-02 0.512E-03
RMM: 17 -0.107545794176E+04 -0.13121E-03 -0.13906E-03 1518 0.160E-02 0.589E-03
RMM: 18 -0.107545806669E+04 -0.12493E-03 -0.13194E-03 1484 0.161E-02 0.676E-03
RMM: 19 -0.107545819124E+04 -0.12455E-03 -0.13220E-03 1533 0.164E-02 0.737E-03
RMM: 20 -0.107545830885E+04 -0.11761E-03 -0.12473E-03 1461 0.154E-02 0.804E-03
RMM: 21 -0.107545842497E+04 -0.11612E-03 -0.12351E-03 1531 0.158E-02 0.853E-03
RMM: 22 -0.107545853636E+04 -0.11138E-03 -0.11939E-03 1619 0.162E-02 0.866E-03
RMM: 23 -0.107545864581E+04 -0.10946E-03 -0.11790E-03 1699 0.156E-02 0.842E-03
RMM: 24 -0.107545875020E+04 -0.10439E-03 -0.11191E-03 1553 0.150E-02 0.873E-03
RMM: 25 -0.107545885338E+04 -0.10318E-03 -0.11107E-03 1557 0.156E-02 0.925E-03
RMM: 26 -0.107545895343E+04 -0.10005E-03 -0.10734E-03 1489 0.151E-02 0.982E-03
RMM: 27 -0.107545905132E+04 -0.97886E-04 -0.10563E-03 1498 0.154E-02 0.104E-02
RMM: 28 -0.107545914458E+04 -0.93263E-04 -0.10044E-03 1443 0.150E-02 0.109E-02
RMM: 29 -0.107545923784E+04 -0.93259E-04 -0.10150E-03 1561 0.165E-02 0.114E-02
RMM: 30 -0.107545932742E+04 -0.89580E-04 -0.97563E-04 1551 0.157E-02
503 T= 730. E= -.10763806E+04 F= -.10754593E+04 E0= -.10754194E+04 EK= 0.14628E+02 SP= -.16E+02 SK= 0.56E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107544483607E+04 0.14402E-01 -0.14459E+00 3400 0.127E+00 0.368E-01
RMM: 2 -0.107545156520E+04 -0.67291E-02 -0.94969E-02 4164 0.353E-01 0.274E-01
RMM: 3 -0.107545254732E+04 -0.98212E-03 -0.18331E-02 4000 0.126E-01 0.157E-01
RMM: 4 -0.107545311389E+04 -0.56657E-03 -0.64472E-03 3816 0.606E-02 0.836E-02
RMM: 5 -0.107545298322E+04 0.13067E-03 -0.24051E-03 3046 0.274E-02 0.467E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 6 -0.107545309120E+04 -0.10798E-03 -0.16224E-03 2522 0.179E-02 0.160E-02
RMM: 7 -0.107545322854E+04 -0.13734E-03 -0.14423E-03 2017 0.123E-02 0.772E-03
RMM: 8 -0.107545334665E+04 -0.11811E-03 -0.12215E-03 1965 0.108E-02 0.501E-03
RMM: 9 -0.107545346833E+04 -0.12167E-03 -0.12540E-03 1894 0.107E-02 0.305E-03
RMM: 10 -0.107545357968E+04 -0.11136E-03 -0.11752E-03 2012 0.135E-02 0.165E-03
RMM: 11 -0.107545369433E+04 -0.11464E-03 -0.11966E-03 1896 0.126E-02 0.148E-03
RMM: 12 -0.107545380098E+04 -0.10666E-03 -0.11326E-03 1931 0.137E-02 0.128E-03
RMM: 13 -0.107545390685E+04 -0.10587E-03 -0.11140E-03 1633 0.121E-02 0.123E-03
RMM: 14 -0.107545400668E+04 -0.99831E-04 -0.10686E-03 1551 0.140E-02 0.142E-03
RMM: 15 -0.107545410594E+04 -0.99260E-04 -0.10626E-03 1462 0.143E-02 0.235E-03
RMM: 16 -0.107545420276E+04 -0.96815E-04 -0.10572E-03 1650 0.167E-02 0.206E-03
RMM: 17 -0.107545429717E+04 -0.94411E-04 -0.10081E-03 1491 0.145E-02 0.210E-03
RMM: 18 -0.107545439059E+04 -0.93427E-04 -0.10165E-03 1603 0.164E-02 0.197E-03
RMM: 19 -0.107545448173E+04 -0.91142E-04 -0.97928E-04 1442 0.143E-02
504 T= 726. E= -.10763812E+04 F= -.10754545E+04 E0= -.10754144E+04 EK= 0.14551E+02 SP= -.15E+02 SK= 0.81E-02
Information: wavefunction orthogonal band 656 0.8620
Information: wavefunction orthogonal band 657 0.8841
Information: wavefunction orthogonal band 658 0.8549
Information: wavefunction orthogonal band 659 0.8742
Information: wavefunction orthogonal band 660 0.8601
Information: wavefunction orthogonal band 661 0.8734
Information: wavefunction orthogonal band 662 0.8855
Information: wavefunction orthogonal band 663 0.8907
Information: wavefunction orthogonal band 664 0.8822
Information: wavefunction orthogonal band 665 0.8724
Information: wavefunction orthogonal band 666 0.8772
Information: wavefunction orthogonal band 667 0.8918
Information: wavefunction orthogonal band 668 0.8847
Information: wavefunction orthogonal band 669 0.8962
Information: wavefunction orthogonal band 670 0.8924
Information: wavefunction orthogonal band 671 0.8945
Information: wavefunction orthogonal band 672 0.8960
Information: wavefunction orthogonal band 673 0.8891
Information: wavefunction orthogonal band 675 0.8928
Information: wavefunction orthogonal band 679 0.8967
Information: wavefunction orthogonal band 682 0.8962
Information: wavefunction orthogonal band 683 0.8994
Information: wavefunction orthogonal band 700 0.8944
Information: wavefunction orthogonal band 711 0.8890
Information: wavefunction orthogonal band 731 0.8901
Information: wavefunction orthogonal band 737 0.8937
Information: wavefunction orthogonal band 661 0.8885
Information: wavefunction orthogonal band 662 0.8961
Information: wavefunction orthogonal band 663 0.8910
Information: wavefunction orthogonal band 666 0.8986
Information: wavefunction orthogonal band 669 0.8861
Information: wavefunction orthogonal band 670 0.8938
Information: wavefunction orthogonal band 679 0.8956
Information: wavefunction orthogonal band 685 0.8986
Information: wavefunction orthogonal band 747 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107561473655E+04 -0.16035E+00 -0.10943E+00 3396 0.110E+00 0.314E-01
RMM: 2 -0.107562020954E+04 -0.54730E-02 -0.76580E-02 4177 0.308E-01 0.237E-01
RMM: 3 -0.107562093924E+04 -0.72970E-03 -0.15118E-02 3947 0.109E-01 0.144E-01
RMM: 4 -0.107562128312E+04 -0.34388E-03 -0.58793E-03 3487 0.525E-02 0.542E-02
RMM: 5 -0.107562147413E+04 -0.19101E-03 -0.28511E-03 3065 0.255E-02 0.427E-02
RMM: 6 -0.107562161668E+04 -0.14255E-03 -0.20252E-03 2274 0.166E-02 0.213E-02
RMM: 7 -0.107562180884E+04 -0.19216E-03 -0.19919E-03 2175 0.143E-02 0.918E-03
RMM: 8 -0.107562197591E+04 -0.16706E-03 -0.17241E-03 1916 0.957E-03 0.665E-03
RMM: 9 -0.107562214043E+04 -0.16452E-03 -0.16944E-03 1887 0.113E-02 0.554E-03
RMM: 10 -0.107562230120E+04 -0.16077E-03 -0.17048E-03 2299 0.176E-02 0.304E-03
RMM: 11 -0.107562245664E+04 -0.15544E-03 -0.15991E-03 1816 0.116E-02 0.204E-03
RMM: 12 -0.107562260495E+04 -0.14831E-03 -0.15543E-03 2021 0.145E-02 0.281E-03
RMM: 13 -0.107562275186E+04 -0.14691E-03 -0.15294E-03 1697 0.133E-02 0.364E-03
RMM: 14 -0.107562288901E+04 -0.13715E-03 -0.14387E-03 1565 0.141E-02 0.431E-03
RMM: 15 -0.107562302623E+04 -0.13722E-03 -0.14605E-03 1603 0.165E-02 0.513E-03
RMM: 16 -0.107562315764E+04 -0.13141E-03 -0.13905E-03 1551 0.161E-02 0.583E-03
RMM: 17 -0.107562328610E+04 -0.12846E-03 -0.13658E-03 1572 0.164E-02 0.655E-03
RMM: 18 -0.107562341138E+04 -0.12528E-03 -0.13267E-03 1555 0.165E-02 0.726E-03
RMM: 19 -0.107562353435E+04 -0.12297E-03 -0.13063E-03 1555 0.165E-02 0.794E-03
RMM: 20 -0.107562365302E+04 -0.11867E-03 -0.12641E-03 1512 0.158E-02 0.862E-03
RMM: 21 -0.107562376927E+04 -0.11625E-03 -0.12338E-03 1508 0.151E-02 0.927E-03
RMM: 22 -0.107562388016E+04 -0.11089E-03 -0.11788E-03 1477 0.145E-02 0.991E-03
RMM: 23 -0.107562399036E+04 -0.11020E-03 -0.11783E-03 1531 0.158E-02 0.106E-02
RMM: 24 -0.107562409614E+04 -0.10578E-03 -0.11326E-03 1503 0.151E-02 0.112E-02
RMM: 25 -0.107562420085E+04 -0.10471E-03 -0.11251E-03 1542 0.157E-02 0.118E-02
RMM: 26 -0.107562430060E+04 -0.99751E-04 -0.10653E-03 1462 0.149E-02 0.124E-02
RMM: 27 -0.107562440075E+04 -0.10014E-03 -0.10869E-03 1550 0.167E-02 0.130E-02
RMM: 28 -0.107562449602E+04 -0.95273E-04 -0.10228E-03 1463 0.151E-02 0.136E-02
RMM: 29 -0.107562459105E+04 -0.95027E-04 -0.10287E-03 1554 0.163E-02 0.142E-02
RMM: 30 -0.107562468282E+04 -0.91777E-04 -0.99035E-04 1468 0.153E-02
505 T= 729. E= -.10764060E+04 F= -.10756247E+04 E0= -.10755845E+04 EK= 0.14613E+02 SP= -.15E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 732 0.8853
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107566840576E+04 -0.43815E-01 -0.10622E+00 3387 0.107E+00 0.317E-01
RMM: 2 -0.107567339651E+04 -0.49907E-02 -0.70635E-02 4160 0.293E-01 0.240E-01
RMM: 3 -0.107567388048E+04 -0.48397E-03 -0.13920E-02 3945 0.101E-01 0.132E-01
RMM: 4 -0.107567425742E+04 -0.37694E-03 -0.53680E-03 3463 0.489E-02 0.636E-02
RMM: 5 -0.107567431777E+04 -0.60355E-04 -0.25444E-03 2995 0.246E-02 0.427E-02
RMM: 6 -0.107567445717E+04 -0.13940E-03 -0.18495E-03 2550 0.170E-02 0.153E-02
RMM: 7 -0.107567461807E+04 -0.16090E-03 -0.16726E-03 1982 0.118E-02 0.671E-03
RMM: 8 -0.107567476005E+04 -0.14197E-03 -0.14609E-03 1969 0.106E-02 0.555E-03
RMM: 9 -0.107567490502E+04 -0.14497E-03 -0.14949E-03 1909 0.112E-02 0.403E-03
RMM: 10 -0.107567503532E+04 -0.13030E-03 -0.13587E-03 2039 0.131E-02 0.148E-03
RMM: 11 -0.107567516916E+04 -0.13384E-03 -0.13927E-03 1859 0.124E-02 0.163E-03
RMM: 12 -0.107567529025E+04 -0.12109E-03 -0.12771E-03 1940 0.134E-02 0.189E-03
RMM: 13 -0.107567541222E+04 -0.12197E-03 -0.12796E-03 1564 0.124E-02 0.260E-03
RMM: 14 -0.107567552276E+04 -0.11054E-03 -0.11770E-03 1556 0.149E-02 0.295E-03
RMM: 15 -0.107567563822E+04 -0.11546E-03 -0.12527E-03 1630 0.171E-02 0.342E-03
RMM: 16 -0.107567574438E+04 -0.10616E-03 -0.11309E-03 1519 0.149E-02 0.393E-03
RMM: 17 -0.107567585121E+04 -0.10682E-03 -0.11405E-03 1534 0.153E-02 0.446E-03
RMM: 18 -0.107567595078E+04 -0.99569E-04 -0.10704E-03 1501 0.157E-02 0.499E-03
RMM: 19 -0.107567605154E+04 -0.10077E-03 -0.10862E-03 1527 0.162E-02 0.551E-03
RMM: 20 -0.107567614597E+04 -0.94424E-04 -0.10172E-03 1508 0.158E-02 0.602E-03
RMM: 21 -0.107567624144E+04 -0.95468E-04 -0.10313E-03 1526 0.159E-02 0.654E-03
RMM: 22 -0.107567633072E+04 -0.89281E-04 -0.96329E-04 1507 0.157E-02
506 T= 727. E= -.10764007E+04 F= -.10756763E+04 E0= -.10756372E+04 EK= 0.14573E+02 SP= -.15E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 654 0.8609
Information: wavefunction orthogonal band 659 0.8974
Information: wavefunction orthogonal band 660 0.8960
Information: wavefunction orthogonal band 662 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107564967737E+04 0.26564E-01 -0.13644E+00 3379 0.119E+00 0.382E-01
RMM: 2 -0.107565564029E+04 -0.59629E-02 -0.92026E-02 4156 0.331E-01 0.289E-01
RMM: 3 -0.107565642700E+04 -0.78671E-03 -0.19324E-02 4135 0.119E-01 0.185E-01
RMM: 4 -0.107565667223E+04 -0.24523E-03 -0.64597E-03 3652 0.572E-02 0.106E-01
RMM: 5 -0.107565643449E+04 0.23774E-03 -0.21610E-03 3154 0.286E-02 0.493E-02
RMM: 6 -0.107565654027E+04 -0.10578E-03 -0.14384E-03 2586 0.171E-02 0.169E-02
RMM: 7 -0.107565664575E+04 -0.10549E-03 -0.11384E-03 2012 0.115E-02 0.101E-02
RMM: 8 -0.107565673964E+04 -0.93889E-04 -0.10062E-03 1923 0.103E-02 0.662E-03
RMM: 9 -0.107565683840E+04 -0.98758E-04 -0.10343E-03 1978 0.119E-02 0.253E-03
RMM: 10 -0.107565693338E+04 -0.94980E-04 -0.10049E-03 1990 0.132E-02 0.188E-03
RMM: 11 -0.107565702525E+04 -0.91869E-04 -0.95578E-04 1721 0.101E-02
507 T= 722. E= -.10763799E+04 F= -.10756570E+04 E0= -.10756200E+04 EK= 0.14465E+02 SP= -.15E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 769 0.8969
Information: wavefunction orthogonal band 775 0.8852
Information: wavefunction orthogonal band 665 0.8988
Information: wavefunction orthogonal band 747 0.8971
Information: wavefunction orthogonal band 753 0.8718
Information: wavefunction orthogonal band 756 0.8202
Information: wavefunction orthogonal band 757 0.8841
Information: wavefunction orthogonal band 758 0.8806
Information: wavefunction orthogonal band 760 0.8723
Information: wavefunction orthogonal band 761 0.8638
Information: wavefunction orthogonal band 763 0.8960
Information: wavefunction orthogonal band 766 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107578670715E+04 -0.12977E+00 -0.11878E+00 3386 0.112E+00 0.345E-01
RMM: 2 -0.107579219646E+04 -0.54893E-02 -0.80709E-02 4139 0.312E-01 0.253E-01
RMM: 3 -0.107579311917E+04 -0.92272E-03 -0.18047E-02 4007 0.116E-01 0.151E-01
RMM: 4 -0.107579353083E+04 -0.41166E-03 -0.60014E-03 3659 0.539E-02 0.909E-02
RMM: 5 -0.107579345950E+04 0.71326E-04 -0.24237E-03 3007 0.264E-02 0.449E-02
RMM: 6 -0.107579361915E+04 -0.15964E-03 -0.18198E-03 2442 0.168E-02 0.145E-02
RMM: 7 -0.107579376700E+04 -0.14785E-03 -0.15547E-03 2065 0.121E-02 0.106E-02
RMM: 8 -0.107579390166E+04 -0.13466E-03 -0.14157E-03 1994 0.108E-02 0.670E-03
RMM: 9 -0.107579403398E+04 -0.13232E-03 -0.13772E-03 1975 0.125E-02 0.355E-03
RMM: 10 -0.107579416310E+04 -0.12912E-03 -0.13561E-03 2074 0.138E-02 0.219E-03
RMM: 11 -0.107579428216E+04 -0.11907E-03 -0.12263E-03 1786 0.102E-02 0.203E-03
RMM: 12 -0.107579439767E+04 -0.11550E-03 -0.12169E-03 1890 0.128E-02 0.224E-03
RMM: 13 -0.107579450676E+04 -0.10910E-03 -0.11466E-03 1549 0.120E-02 0.296E-03
RMM: 14 -0.107579461156E+04 -0.10480E-03 -0.11199E-03 1565 0.142E-02 0.317E-03
RMM: 15 -0.107579471270E+04 -0.10114E-03 -0.10934E-03 1582 0.154E-02 0.378E-03
RMM: 16 -0.107579481048E+04 -0.97782E-04 -0.10500E-03 1570 0.156E-02 0.436E-03
RMM: 17 -0.107579490515E+04 -0.94669E-04 -0.10252E-03 1599 0.166E-02 0.479E-03
RMM: 18 -0.107579499714E+04 -0.91985E-04 -0.10036E-03 1581 0.170E-02 0.511E-03
RMM: 19 -0.107579508763E+04 -0.90497E-04 -0.98882E-04 1565 0.158E-02
508 T= 723. E= -.10763864E+04 F= -.10757951E+04 E0= -.10757606E+04 EK= 0.14478E+02 SP= -.15E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 777 0.8445
Information: wavefunction orthogonal band 779 0.8646
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107596242824E+04 -0.16743E+00 -0.10830E+00 3370 0.107E+00 0.322E-01
RMM: 2 -0.107596802196E+04 -0.55937E-02 -0.73877E-02 4110 0.293E-01 0.250E-01
RMM: 3 -0.107596884658E+04 -0.82462E-03 -0.15375E-02 3931 0.106E-01 0.152E-01
RMM: 4 -0.107596921386E+04 -0.36728E-03 -0.45452E-03 3465 0.502E-02 0.727E-02
RMM: 5 -0.107596910019E+04 0.11367E-03 -0.18941E-03 3080 0.261E-02 0.381E-02
RMM: 6 -0.107596917709E+04 -0.76897E-04 -0.11560E-03 2287 0.153E-02 0.168E-02
RMM: 7 -0.107596927535E+04 -0.98258E-04 -0.10352E-03 2000 0.119E-02 0.667E-03
RMM: 8 -0.107596936393E+04 -0.88585E-04 -0.91345E-04 1881 0.923E-03
509 T= 724. E= -.10764000E+04 F= -.10759694E+04 E0= -.10759370E+04 EK= 0.14511E+02 SP= -.15E+02 SK= 0.24E-01
Information: wavefunction orthogonal band 656 0.8822
Information: wavefunction orthogonal band 657 0.8790
Information: wavefunction orthogonal band 658 0.8874
Information: wavefunction orthogonal band 659 0.8873
Information: wavefunction orthogonal band 660 0.8895
Information: wavefunction orthogonal band 661 0.8930
Information: wavefunction orthogonal band 662 0.8914
Information: wavefunction orthogonal band 663 0.8913
Information: wavefunction orthogonal band 664 0.8945
Information: wavefunction orthogonal band 666 0.8996
Information: wavefunction orthogonal band 772 0.8873
Information: wavefunction orthogonal band 774 0.8895
Information: wavefunction orthogonal band 775 0.8840
Information: wavefunction orthogonal band 776 0.8527
Information: wavefunction orthogonal band 654 0.8708
Information: wavefunction orthogonal band 655 0.8587
Information: wavefunction orthogonal band 656 0.8411
Information: wavefunction orthogonal band 657 0.8512
Information: wavefunction orthogonal band 658 0.8522
Information: wavefunction orthogonal band 659 0.8434
Information: wavefunction orthogonal band 660 0.8451
Information: wavefunction orthogonal band 661 0.8499
Information: wavefunction orthogonal band 662 0.8491
Information: wavefunction orthogonal band 663 0.8515
Information: wavefunction orthogonal band 664 0.8620
Information: wavefunction orthogonal band 665 0.8521
Information: wavefunction orthogonal band 666 0.8605
Information: wavefunction orthogonal band 667 0.8470
Information: wavefunction orthogonal band 668 0.8588
Information: wavefunction orthogonal band 669 0.8614
Information: wavefunction orthogonal band 670 0.8574
Information: wavefunction orthogonal band 671 0.8641
Information: wavefunction orthogonal band 672 0.8739
Information: wavefunction orthogonal band 673 0.8703
Information: wavefunction orthogonal band 674 0.8690
Information: wavefunction orthogonal band 675 0.8865
Information: wavefunction orthogonal band 676 0.8816
Information: wavefunction orthogonal band 677 0.8871
Information: wavefunction orthogonal band 678 0.8806
Information: wavefunction orthogonal band 679 0.8804
Information: wavefunction orthogonal band 680 0.8786
Information: wavefunction orthogonal band 681 0.8866
Information: wavefunction orthogonal band 682 0.8804
Information: wavefunction orthogonal band 683 0.8915
Information: wavefunction orthogonal band 684 0.8891
Information: wavefunction orthogonal band 685 0.8909
Information: wavefunction orthogonal band 686 0.8908
Information: wavefunction orthogonal band 688 0.8988
Information: wavefunction orthogonal band 689 0.8946
Information: wavefunction orthogonal band 690 0.8986
Information: wavefunction orthogonal band 693 0.8959
Information: wavefunction orthogonal band 696 0.8961
Information: wavefunction orthogonal band 750 0.8933
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107594753378E+04 0.21742E-01 -0.12625E+00 3380 0.114E+00 0.352E-01
RMM: 2 -0.107595328145E+04 -0.57477E-02 -0.80789E-02 4129 0.311E-01 0.263E-01
RMM: 3 -0.107595406888E+04 -0.78743E-03 -0.17711E-02 4096 0.116E-01 0.149E-01
RMM: 4 -0.107595447933E+04 -0.41045E-03 -0.57359E-03 3684 0.537E-02 0.862E-02
RMM: 5 -0.107595433051E+04 0.14882E-03 -0.18918E-03 2990 0.257E-02 0.476E-02
RMM: 6 -0.107595444221E+04 -0.11169E-03 -0.14538E-03 2615 0.178E-02 0.161E-02
RMM: 7 -0.107595453953E+04 -0.97326E-04 -0.10867E-03 2011 0.118E-02 0.106E-02
RMM: 8 -0.107595463710E+04 -0.97570E-04 -0.10472E-03 1965 0.112E-02 0.656E-03
RMM: 9 -0.107595473409E+04 -0.96987E-04 -0.10151E-03 1966 0.125E-02 0.402E-03
RMM: 10 -0.107595483249E+04 -0.98404E-04 -0.10382E-03 2052 0.134E-02 0.178E-03
RMM: 11 -0.107595492258E+04 -0.90088E-04 -0.93259E-04 1789 0.104E-02
510 T= 717. E= -.10763917E+04 F= -.10759549E+04 E0= -.10759241E+04 EK= 0.14366E+02 SP= -.15E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 656 0.8886
Information: wavefunction orthogonal band 657 0.8924
Information: wavefunction orthogonal band 658 0.8955
Information: wavefunction orthogonal band 660 0.8962
Information: wavefunction orthogonal band 661 0.8932
Information: wavefunction orthogonal band 668 0.8986
Information: wavefunction orthogonal band 762 0.8605
Information: wavefunction orthogonal band 764 0.8272
Information: wavefunction orthogonal band 765 0.8350
Information: wavefunction orthogonal band 766 0.8789
Information: wavefunction orthogonal band 767 0.8245
Information: wavefunction orthogonal band 768 0.8771
Information: wavefunction orthogonal band 769 0.8585
Information: wavefunction orthogonal band 771 0.7923
Information: wavefunction orthogonal band 654 0.8660
Information: wavefunction orthogonal band 655 0.8622
Information: wavefunction orthogonal band 656 0.8659
Information: wavefunction orthogonal band 657 0.8667
Information: wavefunction orthogonal band 658 0.8716
Information: wavefunction orthogonal band 659 0.8688
Information: wavefunction orthogonal band 660 0.8708
Information: wavefunction orthogonal band 661 0.8707
Information: wavefunction orthogonal band 662 0.8741
Information: wavefunction orthogonal band 663 0.8688
Information: wavefunction orthogonal band 664 0.8729
Information: wavefunction orthogonal band 665 0.8721
Information: wavefunction orthogonal band 666 0.8748
Information: wavefunction orthogonal band 667 0.8735
Information: wavefunction orthogonal band 668 0.8785
Information: wavefunction orthogonal band 669 0.8811
Information: wavefunction orthogonal band 670 0.8798
Information: wavefunction orthogonal band 671 0.8808
Information: wavefunction orthogonal band 672 0.8819
Information: wavefunction orthogonal band 673 0.8842
Information: wavefunction orthogonal band 674 0.8770
Information: wavefunction orthogonal band 675 0.8837
Information: wavefunction orthogonal band 676 0.8862
Information: wavefunction orthogonal band 677 0.8886
Information: wavefunction orthogonal band 678 0.8909
Information: wavefunction orthogonal band 679 0.8920
Information: wavefunction orthogonal band 680 0.8908
Information: wavefunction orthogonal band 681 0.8970
Information: wavefunction orthogonal band 682 0.8920
Information: wavefunction orthogonal band 683 0.8949
Information: wavefunction orthogonal band 684 0.8975
Information: wavefunction orthogonal band 686 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107581379631E+04 0.14104E+00 -0.13490E+00 3371 0.119E+00 0.365E-01
RMM: 2 -0.107581982969E+04 -0.60334E-02 -0.84694E-02 4124 0.328E-01 0.268E-01
RMM: 3 -0.107582045063E+04 -0.62094E-03 -0.17940E-02 4071 0.122E-01 0.134E-01
RMM: 4 -0.107582081367E+04 -0.36304E-03 -0.52289E-03 3719 0.546E-02 0.683E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 5 -0.107582087006E+04 -0.56393E-04 -0.20287E-03 2882 0.246E-02 0.491E-02
RMM: 6 -0.107582096765E+04 -0.97594E-04 -0.15581E-03 2606 0.183E-02 0.145E-02
RMM: 7 -0.107582109127E+04 -0.12361E-03 -0.13166E-03 1995 0.121E-02 0.947E-03
RMM: 8 -0.107582120655E+04 -0.11528E-03 -0.12152E-03 1940 0.110E-02 0.743E-03
RMM: 9 -0.107582132114E+04 -0.11459E-03 -0.11994E-03 1961 0.122E-02 0.374E-03
RMM: 10 -0.107582143583E+04 -0.11470E-03 -0.12104E-03 2086 0.139E-02 0.180E-03
RMM: 11 -0.107582154511E+04 -0.10928E-03 -0.11273E-03 1822 0.113E-02 0.172E-03
RMM: 12 -0.107582165436E+04 -0.10925E-03 -0.11504E-03 1970 0.130E-02 0.189E-03
RMM: 13 -0.107582176073E+04 -0.10637E-03 -0.11285E-03 1726 0.130E-02 0.251E-03
RMM: 14 -0.107582186369E+04 -0.10296E-03 -0.10911E-03 1536 0.134E-02 0.288E-03
RMM: 15 -0.107582196805E+04 -0.10437E-03 -0.11265E-03 1607 0.163E-02 0.336E-03
RMM: 16 -0.107582207137E+04 -0.10331E-03 -0.11124E-03 1626 0.163E-02 0.384E-03
RMM: 17 -0.107582217282E+04 -0.10145E-03 -0.10824E-03 1558 0.152E-02 0.421E-03
RMM: 18 -0.107582227333E+04 -0.10050E-03 -0.10745E-03 1572 0.156E-02 0.454E-03
RMM: 19 -0.107582237358E+04 -0.10026E-03 -0.10743E-03 1581 0.157E-02 0.464E-03
RMM: 20 -0.107582247228E+04 -0.98696E-04 -0.10552E-03 1547 0.152E-02 0.456E-03
RMM: 21 -0.107582257153E+04 -0.99246E-04 -0.10659E-03 1540 0.155E-02 0.488E-03
RMM: 22 -0.107582266897E+04 -0.97443E-04 -0.10410E-03 1475 0.142E-02 0.540E-03
RMM: 23 -0.107582276484E+04 -0.95869E-04 -0.10291E-03 1480 0.146E-02 0.589E-03
RMM: 24 -0.107582286097E+04 -0.96131E-04 -0.10327E-03 1485 0.151E-02 0.647E-03
RMM: 25 -0.107582295528E+04 -0.94315E-04 -0.10313E-03 1533 0.157E-02 0.692E-03
RMM: 26 -0.107582304978E+04 -0.94491E-04 -0.10166E-03 1467 0.153E-02 0.743E-03
RMM: 27 -0.107582314323E+04 -0.93452E-04 -0.10074E-03 1505 0.157E-02 0.793E-03
RMM: 28 -0.107582323662E+04 -0.93394E-04 -0.10097E-03 1498 0.162E-02 0.848E-03
RMM: 29 -0.107582333000E+04 -0.93380E-04 -0.10064E-03 1513 0.160E-02 0.899E-03
RMM: 30 -0.107582342228E+04 -0.92276E-04 -0.99136E-04 1478 0.154E-02
511 T= 704. E= -.10763802E+04 F= -.10758234E+04 E0= -.10757923E+04 EK= 0.14102E+02 SP= -.15E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 668 0.8976
Information: wavefunction orthogonal band 669 0.8999
Information: wavefunction orthogonal band 670 0.8886
Information: wavefunction orthogonal band 671 0.8995
Information: wavefunction orthogonal band 672 0.8933
Information: wavefunction orthogonal band 759 0.8897
Information: wavefunction orthogonal band 763 0.8837
Information: wavefunction orthogonal band 764 0.8847
Information: wavefunction orthogonal band 765 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107573296356E+04 0.90366E-01 -0.11566E+00 3397 0.113E+00 0.327E-01
RMM: 2 -0.107573876025E+04 -0.57967E-02 -0.77735E-02 4135 0.310E-01 0.246E-01
RMM: 3 -0.107573956811E+04 -0.80786E-03 -0.16504E-02 4061 0.113E-01 0.148E-01
RMM: 4 -0.107573993215E+04 -0.36404E-03 -0.57915E-03 3603 0.537E-02 0.716E-02
RMM: 5 -0.107573993776E+04 -0.56074E-05 -0.26719E-03 3037 0.266E-02 0.423E-02
RMM: 6 -0.107574007205E+04 -0.13429E-03 -0.18323E-03 2397 0.164E-02 0.187E-02
RMM: 7 -0.107574023979E+04 -0.16774E-03 -0.17357E-03 2066 0.126E-02 0.788E-03
RMM: 8 -0.107574038837E+04 -0.14858E-03 -0.15331E-03 1940 0.100E-02 0.606E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 98
RMM: 9 -0.107574053812E+04 -0.14975E-03 -0.15337E-03 1875 0.112E-02 0.376E-03
RMM: 10 -0.107574068361E+04 -0.14549E-03 -0.15374E-03 2231 0.163E-02 0.174E-03
RMM: 11 -0.107574082805E+04 -0.14444E-03 -0.14905E-03 1852 0.124E-02 0.164E-03
RMM: 12 -0.107574096856E+04 -0.14052E-03 -0.14749E-03 2038 0.144E-02 0.239E-03
RMM: 13 -0.107574110573E+04 -0.13716E-03 -0.14175E-03 1577 0.117E-02 0.305E-03
RMM: 14 -0.107574123860E+04 -0.13288E-03 -0.13892E-03 1566 0.139E-02 0.372E-03
RMM: 15 -0.107574137319E+04 -0.13459E-03 -0.14270E-03 1597 0.156E-02 0.443E-03
RMM: 16 -0.107574150316E+04 -0.12996E-03 -0.13712E-03 1549 0.146E-02 0.513E-03
RMM: 17 -0.107574162961E+04 -0.12645E-03 -0.13293E-03 1479 0.145E-02 0.586E-03
RMM: 18 -0.107574175711E+04 -0.12750E-03 -0.13554E-03 1614 0.169E-02 0.655E-03
RMM: 19 -0.107574188246E+04 -0.12535E-03 -0.13224E-03 1515 0.155E-02 0.724E-03
RMM: 20 -0.107574200530E+04 -0.12284E-03 -0.13002E-03 1517 0.156E-02 0.792E-03
RMM: 21 -0.107574212529E+04 -0.11998E-03 -0.12685E-03 1474 0.152E-02 0.860E-03
RMM: 22 -0.107574224505E+04 -0.11976E-03 -0.12720E-03 1530 0.158E-02 0.931E-03
RMM: 23 -0.107574236218E+04 -0.11713E-03 -0.12407E-03 1470 0.149E-02 0.998E-03
RMM: 24 -0.107574247747E+04 -0.11529E-03 -0.12267E-03 1484 0.155E-02 0.107E-02
RMM: 25 -0.107574259181E+04 -0.11434E-03 -0.12186E-03 1507 0.159E-02 0.113E-02
RMM: 26 -0.107574270490E+04 -0.11309E-03 -0.12030E-03 1490 0.155E-02 0.120E-02
RMM: 27 -0.107574281492E+04 -0.11002E-03 -0.11685E-03 1431 0.150E-02 0.127E-02
RMM: 28 -0.107574292479E+04 -0.10987E-03 -0.11768E-03 1492 0.163E-02 0.133E-02
RMM: 29 -0.107574303332E+04 -0.10853E-03 -0.11623E-03 1502 0.158E-02 0.140E-02
RMM: 30 -0.107574314004E+04 -0.10672E-03 -0.11365E-03 1451 0.151E-02 0.146E-02
RMM: 31 -0.107574324481E+04 -0.10477E-03 -0.11200E-03 1465 0.154E-02 0.153E-02
RMM: 32 -0.107574334808E+04 -0.10328E-03 -0.11060E-03 1434 0.155E-02 0.160E-02
RMM: 33 -0.107574345133E+04 -0.10324E-03 -0.11117E-03 1477 0.162E-02 0.166E-02
RMM: 34 -0.107574355247E+04 -0.10114E-03 -0.10848E-03 1429 0.153E-02 0.173E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 35 -0.107574365295E+04 -0.10048E-03 -0.10870E-03 1481 0.159E-02 0.179E-02
RMM: 36 -0.107574375277E+04 -0.99818E-04 -0.10855E-03 1455 0.155E-02 0.185E-02
RMM: 37 -0.107574385311E+04 -0.10034E-03 -0.11083E-03 1452 0.157E-02 0.192E-02
RMM: 38 -0.107574394468E+04 -0.91567E-04 -0.10561E-03 1450 0.154E-02 0.198E-02
RMM: 39 -0.107574403993E+04 -0.95253E-04 -0.10239E-03 1420 0.156E-02 0.204E-02
RMM: 40 -0.107574413386E+04 -0.93932E-04 -0.10120E-03 1446 0.157E-02 0.210E-02
RMM: 41 -0.107574422658E+04 -0.92720E-04 -0.10002E-03 1445 0.155E-02 0.216E-02
RMM: 42 -0.107574431820E+04 -0.91612E-04 -0.98160E-04 1407 0.149E-02
512 T= 693. E= -.10763849E+04 F= -.10757443E+04 E0= -.10757095E+04 EK= 0.13876E+02 SP= -.15E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 662 0.8558
Information: wavefunction orthogonal band 667 0.8960
Information: wavefunction orthogonal band 675 0.8991
Information: wavefunction orthogonal band 681 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107574353695E+04 0.68963E-03 -0.10652E+00 3417 0.108E+00 0.326E-01
RMM: 2 -0.107574881154E+04 -0.52746E-02 -0.74014E-02 4144 0.297E-01 0.244E-01
RMM: 3 -0.107574979092E+04 -0.97938E-03 -0.17371E-02 4109 0.108E-01 0.151E-01
RMM: 4 -0.107575023123E+04 -0.44031E-03 -0.59978E-03 3645 0.514E-02 0.808E-02
RMM: 5 -0.107575018967E+04 0.41558E-04 -0.28930E-03 2931 0.261E-02 0.404E-02
RMM: 6 -0.107575033680E+04 -0.14712E-03 -0.19693E-03 2434 0.164E-02 0.179E-02
RMM: 7 -0.107575051910E+04 -0.18230E-03 -0.19029E-03 2093 0.128E-02 0.875E-03
RMM: 8 -0.107575067032E+04 -0.15122E-03 -0.15714E-03 2009 0.107E-02 0.615E-03
RMM: 9 -0.107575082517E+04 -0.15485E-03 -0.15868E-03 1934 0.117E-02 0.331E-03
RMM: 10 -0.107575096559E+04 -0.14043E-03 -0.14799E-03 2241 0.159E-02 0.162E-03
RMM: 11 -0.107575110441E+04 -0.13882E-03 -0.14369E-03 1873 0.123E-02 0.174E-03
RMM: 12 -0.107575122941E+04 -0.12500E-03 -0.13197E-03 1965 0.137E-02 0.233E-03
RMM: 13 -0.107575135250E+04 -0.12308E-03 -0.12837E-03 1570 0.121E-02 0.314E-03
RMM: 14 -0.107575146393E+04 -0.11143E-03 -0.11878E-03 1572 0.146E-02 0.376E-03
RMM: 15 -0.107575157718E+04 -0.11325E-03 -0.12136E-03 1581 0.156E-02 0.450E-03
RMM: 16 -0.107575168006E+04 -0.10287E-03 -0.11116E-03 1581 0.152E-02 0.516E-03
RMM: 17 -0.107575178056E+04 -0.10050E-03 -0.10728E-03 1451 0.146E-02 0.590E-03
RMM: 18 -0.107575187506E+04 -0.94495E-04 -0.10268E-03 1593 0.169E-02 0.651E-03
RMM: 19 -0.107575197059E+04 -0.95535E-04 -0.10315E-03 1542 0.159E-02 0.714E-03
RMM: 20 -0.107575205715E+04 -0.86559E-04 -0.93521E-04 1489 0.142E-02
513 T= 686. E= -.10763966E+04 F= -.10757521E+04 E0= -.10757161E+04 EK= 0.13738E+02 SP= -.14E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 678 0.8939
Information: wavefunction orthogonal band 684 0.8845
Information: wavefunction orthogonal band 685 0.8927
Information: wavefunction orthogonal band 686 0.8934
Information: wavefunction orthogonal band 688 0.8866
Information: wavefunction orthogonal band 689 0.8916
Information: wavefunction orthogonal band 691 0.8898
Information: wavefunction orthogonal band 693 0.8905
Information: wavefunction orthogonal band 694 0.8885
Information: wavefunction orthogonal band 695 0.8906
Information: wavefunction orthogonal band 698 0.8992
Information: wavefunction orthogonal band 699 0.8941
Information: wavefunction orthogonal band 700 0.8946
Information: wavefunction orthogonal band 701 0.8866
Information: wavefunction orthogonal band 704 0.8908
Information: wavefunction orthogonal band 705 0.8951
Information: wavefunction orthogonal band 706 0.8972
Information: wavefunction orthogonal band 707 0.8899
Information: wavefunction orthogonal band 711 0.8768
Information: wavefunction orthogonal band 712 0.8927
Information: wavefunction orthogonal band 713 0.8831
Information: wavefunction orthogonal band 714 0.8997
Information: wavefunction orthogonal band 717 0.8936
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107573873530E+04 0.13235E-01 -0.97064E-01 3416 0.105E+00 0.322E-01
RMM: 2 -0.107574264189E+04 -0.39066E-02 -0.76667E-02 4249 0.301E-01 0.222E-01
RMM: 3 -0.107574368547E+04 -0.10436E-02 -0.18126E-02 4289 0.111E-01 0.177E-01
RMM: 4 -0.107574382459E+04 -0.13912E-03 -0.56812E-03 3688 0.492E-02 0.109E-01
RMM: 5 -0.107574397668E+04 -0.15209E-03 -0.36739E-03 3142 0.315E-02 0.457E-02
RMM: 6 -0.107574413137E+04 -0.15469E-03 -0.22956E-03 2437 0.175E-02 0.253E-02
RMM: 7 -0.107574433763E+04 -0.20626E-03 -0.21554E-03 2104 0.125E-02 0.139E-02
RMM: 8 -0.107574452150E+04 -0.18387E-03 -0.19255E-03 2088 0.110E-02 0.613E-03
RMM: 9 -0.107574470726E+04 -0.18576E-03 -0.18868E-03 1964 0.107E-02 0.455E-03
RMM: 10 -0.107574488557E+04 -0.17831E-03 -0.18299E-03 2071 0.133E-02 0.190E-03
RMM: 11 -0.107574506065E+04 -0.17508E-03 -0.17960E-03 1989 0.122E-02 0.164E-03
RMM: 12 -0.107574522742E+04 -0.16678E-03 -0.17162E-03 1807 0.120E-02 0.194E-03
RMM: 13 -0.107574539142E+04 -0.16399E-03 -0.16943E-03 1584 0.125E-02 0.274E-03
RMM: 14 -0.107574554966E+04 -0.15824E-03 -0.16490E-03 1517 0.148E-02 0.411E-03
RMM: 15 -0.107574570940E+04 -0.15974E-03 -0.16796E-03 1603 0.164E-02 0.456E-03
RMM: 16 -0.107574586211E+04 -0.15271E-03 -0.15954E-03 1529 0.147E-02 0.555E-03
RMM: 17 -0.107574601413E+04 -0.15201E-03 -0.15869E-03 1522 0.157E-02 0.656E-03
RMM: 18 -0.107574616467E+04 -0.15054E-03 -0.15816E-03 1562 0.173E-02 0.764E-03
RMM: 19 -0.107574631326E+04 -0.14859E-03 -0.15579E-03 1513 0.155E-02 0.845E-03
RMM: 20 -0.107574645844E+04 -0.14518E-03 -0.15205E-03 1470 0.152E-02 0.949E-03
RMM: 21 -0.107574660167E+04 -0.14323E-03 -0.15269E-03 1574 0.163E-02 0.103E-02
RMM: 22 -0.107574674137E+04 -0.13970E-03 -0.14569E-03 1439 0.142E-02 0.113E-02
RMM: 23 -0.107574688052E+04 -0.13915E-03 -0.14655E-03 1492 0.155E-02 0.121E-02
RMM: 24 -0.107574701659E+04 -0.13607E-03 -0.14305E-03 1496 0.155E-02 0.130E-02
RMM: 25 -0.107574715228E+04 -0.13569E-03 -0.14324E-03 1498 0.159E-02 0.138E-02
RMM: 26 -0.107574728500E+04 -0.13273E-03 -0.14037E-03 1505 0.160E-02 0.147E-02
RMM: 27 -0.107574741683E+04 -0.13183E-03 -0.13901E-03 1479 0.157E-02 0.155E-02
RMM: 28 -0.107574754502E+04 -0.12818E-03 -0.13522E-03 1473 0.157E-02 0.163E-02
RMM: 29 -0.107574767279E+04 -0.12778E-03 -0.13533E-03 1497 0.162E-02 0.171E-02
RMM: 30 -0.107574779997E+04 -0.12718E-03 -0.13506E-03 1517 0.164E-02 0.179E-02
RMM: 31 -0.107574792400E+04 -0.12403E-03 -0.13054E-03 1415 0.146E-02 0.186E-02
RMM: 32 -0.107574804630E+04 -0.12230E-03 -0.12946E-03 1459 0.156E-02 0.194E-02
RMM: 33 -0.107574816767E+04 -0.12137E-03 -0.12878E-03 1458 0.157E-02 0.201E-02
RMM: 34 -0.107574828725E+04 -0.11958E-03 -0.12700E-03 1460 0.156E-02 0.209E-02
RMM: 35 -0.107574840434E+04 -0.11709E-03 -0.12432E-03 1446 0.155E-02 0.216E-02
RMM: 36 -0.107574852229E+04 -0.11795E-03 -0.12530E-03 1486 0.159E-02 0.223E-02
RMM: 37 -0.107574863669E+04 -0.11440E-03 -0.12104E-03 1391 0.147E-02 0.230E-02
RMM: 38 -0.107574875015E+04 -0.11346E-03 -0.12085E-03 1442 0.158E-02 0.237E-02
RMM: 39 -0.107574886406E+04 -0.11391E-03 -0.12130E-03 1462 0.157E-02 0.244E-02
RMM: 40 -0.107574897516E+04 -0.11109E-03 -0.11880E-03 1413 0.149E-02 0.250E-02
RMM: 41 -0.107574908521E+04 -0.11006E-03 -0.11848E-03 1433 0.153E-02 0.257E-02
RMM: 42 -0.107574919149E+04 -0.10627E-03 -0.11523E-03 1422 0.153E-02 0.263E-02
RMM: 43 -0.107574929928E+04 -0.10779E-03 -0.11516E-03 1452 0.154E-02 0.269E-02
RMM: 44 -0.107574940336E+04 -0.10408E-03 -0.11059E-03 1382 0.144E-02 0.276E-02
RMM: 45 -0.107574950715E+04 -0.10379E-03 -0.11099E-03 1442 0.158E-02 0.282E-02
RMM: 46 -0.107574961080E+04 -0.10365E-03 -0.11091E-03 1447 0.157E-02 0.288E-02
RMM: 47 -0.107574971243E+04 -0.10163E-03 -0.10835E-03 1389 0.148E-02 0.295E-02
RMM: 48 -0.107574981245E+04 -0.10002E-03 -0.10731E-03 1422 0.155E-02 0.300E-02
RMM: 49 -0.107574991178E+04 -0.99332E-04 -0.10639E-03 1426 0.155E-02 0.306E-02
RMM: 50 -0.107575001059E+04 -0.98803E-04 -0.10644E-03 1428 0.155E-02 0.312E-02
RMM: 51 -0.107575010767E+04 -0.97080E-04 -0.10391E-03 1399 0.146E-02 0.317E-02
RMM: 52 -0.107575020380E+04 -0.96138E-04 -0.10252E-03 1421 0.151E-02 0.325E-02
RMM: 53 -0.107575029780E+04 -0.94000E-04 -0.10189E-03 1415 0.151E-02 0.329E-02
RMM: 54 -0.107575039121E+04 -0.93402E-04 -0.10063E-03 1409 0.147E-02 0.334E-02
RMM: 55 -0.107575048272E+04 -0.91512E-04 -0.98804E-04 1405 0.148E-02
514 T= 679. E= -.10764025E+04 F= -.10757505E+04 E0= -.10757145E+04 EK= 0.13605E+02 SP= -.14E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 659 0.6657
Information: wavefunction orthogonal band 660 0.6731
Information: wavefunction orthogonal band 663 0.8364
Information: wavefunction orthogonal band 664 0.8496
Information: wavefunction orthogonal band 665 0.8562
Information: wavefunction orthogonal band 666 0.8810
Information: wavefunction orthogonal band 667 0.8984
Information: wavefunction orthogonal band 668 0.8978
Information: wavefunction orthogonal band 673 0.8997
Information: wavefunction orthogonal band 661 0.8997
Information: wavefunction orthogonal band 683 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107565045667E+04 0.99935E-01 -0.10692E+00 3404 0.110E+00 0.315E-01
RMM: 2 -0.107565526136E+04 -0.48047E-02 -0.77495E-02 4222 0.313E-01 0.230E-01
RMM: 3 -0.107565625039E+04 -0.98902E-03 -0.16670E-02 4229 0.111E-01 0.173E-01
RMM: 4 -0.107565642700E+04 -0.17662E-03 -0.50651E-03 3646 0.512E-02 0.975E-02
RMM: 5 -0.107565642223E+04 0.47735E-05 -0.25288E-03 3119 0.295E-02 0.397E-02
RMM: 6 -0.107565650345E+04 -0.81227E-04 -0.14158E-03 2263 0.163E-02 0.218E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 7 -0.107565662827E+04 -0.12481E-03 -0.13375E-03 2079 0.123E-02 0.716E-03
RMM: 8 -0.107565673867E+04 -0.11041E-03 -0.11300E-03 1952 0.950E-03 0.559E-03
RMM: 9 -0.107565684494E+04 -0.10627E-03 -0.10918E-03 1843 0.103E-02 0.394E-03
RMM: 10 -0.107565695113E+04 -0.10619E-03 -0.11168E-03 2122 0.148E-02 0.156E-03
RMM: 11 -0.107565705295E+04 -0.10182E-03 -0.10593E-03 1840 0.117E-02 0.148E-03
RMM: 12 -0.107565715176E+04 -0.98812E-04 -0.10506E-03 1902 0.132E-02 0.181E-03
RMM: 13 -0.107565724557E+04 -0.93802E-04 -0.99151E-04 1476 0.112E-02
515 T= 669. E= -.10763914E+04 F= -.10756572E+04 E0= -.10756230E+04 EK= 0.13410E+02 SP= -.14E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 659 0.8133
Information: wavefunction orthogonal band 660 0.8627
Information: wavefunction orthogonal band 661 0.8737
Information: wavefunction orthogonal band 662 0.8557
Information: wavefunction orthogonal band 663 0.8658
Information: wavefunction orthogonal band 665 0.8860
Information: wavefunction orthogonal band 666 0.8713
Information: wavefunction orthogonal band 667 0.8908
Information: wavefunction orthogonal band 668 0.8831
Information: wavefunction orthogonal band 669 0.8888
Information: wavefunction orthogonal band 670 0.8999
Information: wavefunction orthogonal band 654 0.8401
Information: wavefunction orthogonal band 655 0.8580
Information: wavefunction orthogonal band 656 0.8724
Information: wavefunction orthogonal band 657 0.8685
Information: wavefunction orthogonal band 658 0.8704
Information: wavefunction orthogonal band 659 0.9000
Information: wavefunction orthogonal band 662 0.8978
Information: wavefunction orthogonal band 665 0.8972
Information: wavefunction orthogonal band 666 0.8977
Information: wavefunction orthogonal band 670 0.8975
Information: wavefunction orthogonal band 671 0.8980
Information: wavefunction orthogonal band 673 0.8922
Information: wavefunction orthogonal band 674 0.8992
Information: wavefunction orthogonal band 677 0.8993
Information: wavefunction orthogonal band 682 0.8981
Information: wavefunction orthogonal band 689 0.8973
Information: wavefunction orthogonal band 693 0.8909
Information: wavefunction orthogonal band 695 0.8943
Information: wavefunction orthogonal band 708 0.8955
Information: wavefunction orthogonal band 711 0.8984
Information: wavefunction orthogonal band 718 0.8978
Information: wavefunction orthogonal band 728 0.8974
Information: wavefunction orthogonal band 748 0.8979
Information: wavefunction orthogonal band 750 0.8957
Information: wavefunction orthogonal band 752 0.9000
Information: wavefunction orthogonal band 760 0.8990
Information: wavefunction orthogonal band 761 0.8994
Information: wavefunction orthogonal band 763 0.8971
Information: wavefunction orthogonal band 764 0.8901
Information: wavefunction orthogonal band 765 0.8908
Information: wavefunction orthogonal band 766 0.8775
Information: wavefunction orthogonal band 768 0.8878
Information: wavefunction orthogonal band 771 0.8850
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107554336665E+04 0.11379E+00 -0.11309E+00 3404 0.109E+00 0.348E-01
RMM: 2 -0.107554822267E+04 -0.48560E-02 -0.79960E-02 4217 0.308E-01 0.253E-01
RMM: 3 -0.107554918958E+04 -0.96691E-03 -0.18245E-02 4131 0.113E-01 0.190E-01
RMM: 4 -0.107554920116E+04 -0.11575E-04 -0.65749E-03 3701 0.543E-02 0.959E-02
RMM: 5 -0.107554939893E+04 -0.19777E-03 -0.34397E-03 3197 0.284E-02 0.392E-02
RMM: 6 -0.107554963852E+04 -0.23959E-03 -0.26023E-03 2273 0.162E-02 0.228E-02
RMM: 7 -0.107554985165E+04 -0.21313E-03 -0.23016E-03 2085 0.121E-02 0.114E-02
RMM: 8 -0.107555006551E+04 -0.21386E-03 -0.21790E-03 2121 0.117E-02 0.532E-03
RMM: 9 -0.107555027449E+04 -0.20898E-03 -0.21182E-03 1970 0.115E-02 0.358E-03
RMM: 10 -0.107555047445E+04 -0.19996E-03 -0.20426E-03 1974 0.127E-02 0.209E-03
RMM: 11 -0.107555066435E+04 -0.18990E-03 -0.19265E-03 1795 0.109E-02 0.163E-03
RMM: 12 -0.107555084796E+04 -0.18361E-03 -0.18933E-03 1904 0.133E-02 0.145E-03
RMM: 13 -0.107555102492E+04 -0.17696E-03 -0.18289E-03 1653 0.130E-02 0.179E-03
RMM: 14 -0.107555119544E+04 -0.17052E-03 -0.17825E-03 1566 0.144E-02 0.326E-03
RMM: 15 -0.107555136230E+04 -0.16686E-03 -0.17508E-03 1560 0.152E-02 0.349E-03
RMM: 16 -0.107555152194E+04 -0.15964E-03 -0.16593E-03 1523 0.145E-02 0.384E-03
RMM: 17 -0.107555167769E+04 -0.15575E-03 -0.16368E-03 1600 0.161E-02 0.380E-03
RMM: 18 -0.107555183065E+04 -0.15296E-03 -0.16034E-03 1631 0.163E-02 0.386E-03
RMM: 19 -0.107555198013E+04 -0.14948E-03 -0.15666E-03 1594 0.152E-02 0.417E-03
RMM: 20 -0.107555212319E+04 -0.14306E-03 -0.14908E-03 1462 0.134E-02 0.499E-03
RMM: 21 -0.107555226293E+04 -0.13975E-03 -0.14622E-03 1503 0.145E-02 0.573E-03
RMM: 22 -0.107555239871E+04 -0.13577E-03 -0.14275E-03 1488 0.150E-02 0.650E-03
RMM: 23 -0.107555253298E+04 -0.13427E-03 -0.14176E-03 1546 0.157E-02 0.720E-03
RMM: 24 -0.107555266118E+04 -0.12820E-03 -0.13502E-03 1463 0.144E-02 0.802E-03
RMM: 25 -0.107555278768E+04 -0.12650E-03 -0.13421E-03 1543 0.158E-02 0.869E-03
RMM: 26 -0.107555291214E+04 -0.12447E-03 -0.13206E-03 1519 0.158E-02 0.941E-03
RMM: 27 -0.107555303229E+04 -0.12015E-03 -0.12758E-03 1477 0.149E-02 0.101E-02
RMM: 28 -0.107555315027E+04 -0.11798E-03 -0.12549E-03 1481 0.156E-02 0.108E-02
RMM: 29 -0.107555326600E+04 -0.11573E-03 -0.12367E-03 1518 0.160E-02 0.115E-02
RMM: 30 -0.107555337964E+04 -0.11363E-03 -0.12100E-03 1487 0.155E-02 0.122E-02
RMM: 31 -0.107555349076E+04 -0.11112E-03 -0.11825E-03 1465 0.150E-02 0.128E-02
RMM: 32 -0.107555360000E+04 -0.10924E-03 -0.11632E-03 1496 0.154E-02 0.135E-02
RMM: 33 -0.107555370635E+04 -0.10635E-03 -0.11428E-03 1448 0.158E-02 0.141E-02
RMM: 34 -0.107555381084E+04 -0.10449E-03 -0.11224E-03 1470 0.160E-02 0.148E-02
RMM: 35 -0.107555391473E+04 -0.10389E-03 -0.11177E-03 1518 0.164E-02 0.155E-02
RMM: 36 -0.107555401592E+04 -0.10119E-03 -0.10832E-03 1461 0.151E-02 0.161E-02
RMM: 37 -0.107555411506E+04 -0.99143E-04 -0.10617E-03 1450 0.149E-02 0.168E-02
RMM: 38 -0.107555421229E+04 -0.97230E-04 -0.10409E-03 1423 0.152E-02 0.174E-02
RMM: 39 -0.107555431019E+04 -0.97895E-04 -0.10559E-03 1485 0.161E-02 0.180E-02
RMM: 40 -0.107555440526E+04 -0.95067E-04 -0.10209E-03 1421 0.147E-02 0.186E-02
RMM: 41 -0.107555449842E+04 -0.93161E-04 -0.10003E-03 1405 0.145E-02 0.192E-02
RMM: 42 -0.107555459169E+04 -0.93271E-04 -0.10086E-03 1451 0.152E-02 0.199E-02
RMM: 43 -0.107555468176E+04 -0.90071E-04 -0.97003E-04 1368 0.143E-02
516 T= 660. E= -.10763814E+04 F= -.10755547E+04 E0= -.10755225E+04 EK= 0.13223E+02 SP= -.14E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 656 0.7919
Information: wavefunction orthogonal band 657 0.8188
Information: wavefunction orthogonal band 658 0.8470
Information: wavefunction orthogonal band 657 0.8959
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107551908708E+04 0.35505E-01 -0.10845E+00 3393 0.104E+00 0.347E-01
RMM: 2 -0.107552279348E+04 -0.37064E-02 -0.70085E-02 4181 0.289E-01 0.238E-01
RMM: 3 -0.107552338998E+04 -0.59650E-03 -0.15542E-02 4084 0.106E-01 0.151E-01
RMM: 4 -0.107552342546E+04 -0.35480E-04 -0.52045E-03 3605 0.507E-02 0.887E-02
RMM: 5 -0.107552346914E+04 -0.43676E-04 -0.23264E-03 3097 0.260E-02 0.461E-02
RMM: 6 -0.107552362584E+04 -0.15670E-03 -0.16635E-03 2343 0.164E-02 0.203E-02
RMM: 7 -0.107552375874E+04 -0.13291E-03 -0.14658E-03 2045 0.121E-02 0.122E-02
RMM: 8 -0.107552388568E+04 -0.12693E-03 -0.13330E-03 2063 0.127E-02 0.652E-03
RMM: 9 -0.107552402372E+04 -0.13804E-03 -0.14405E-03 2166 0.152E-02 0.403E-03
RMM: 10 -0.107552415074E+04 -0.12702E-03 -0.13110E-03 1998 0.120E-02 0.276E-03
RMM: 11 -0.107552427483E+04 -0.12409E-03 -0.12852E-03 1896 0.115E-02 0.216E-03
RMM: 12 -0.107552439376E+04 -0.11893E-03 -0.12397E-03 1937 0.133E-02 0.120E-03
RMM: 13 -0.107552451284E+04 -0.11908E-03 -0.12465E-03 1693 0.136E-02 0.105E-03
RMM: 14 -0.107552462641E+04 -0.11357E-03 -0.12070E-03 1623 0.144E-02 0.126E-03
RMM: 15 -0.107552473947E+04 -0.11306E-03 -0.12063E-03 1548 0.147E-02 0.186E-03
RMM: 16 -0.107552484767E+04 -0.10820E-03 -0.11483E-03 1500 0.149E-02 0.277E-03
RMM: 17 -0.107552495742E+04 -0.10975E-03 -0.11825E-03 1601 0.171E-02 0.338E-03
RMM: 18 -0.107552506568E+04 -0.10826E-03 -0.11562E-03 1562 0.163E-02 0.409E-03
RMM: 19 -0.107552517243E+04 -0.10675E-03 -0.11487E-03 1582 0.160E-02 0.474E-03
RMM: 20 -0.107552527804E+04 -0.10561E-03 -0.11326E-03 1510 0.152E-02 0.539E-03
RMM: 21 -0.107552538037E+04 -0.10233E-03 -0.10974E-03 1492 0.148E-02 0.611E-03
RMM: 22 -0.107552548189E+04 -0.10152E-03 -0.10902E-03 1491 0.156E-02 0.680E-03
RMM: 23 -0.107552558402E+04 -0.10213E-03 -0.10950E-03 1518 0.158E-02 0.744E-03
RMM: 24 -0.107552568444E+04 -0.10041E-03 -0.10789E-03 1515 0.157E-02 0.809E-03
RMM: 25 -0.107552578416E+04 -0.99719E-04 -0.10733E-03 1513 0.156E-02 0.875E-03
RMM: 26 -0.107552588265E+04 -0.98492E-04 -0.10610E-03 1516 0.155E-02 0.942E-03
RMM: 27 -0.107552597925E+04 -0.96598E-04 -0.10336E-03 1443 0.149E-02 0.101E-02
RMM: 28 -0.107552607648E+04 -0.97231E-04 -0.10440E-03 1508 0.159E-02 0.107E-02
RMM: 29 -0.107552617188E+04 -0.95397E-04 -0.10206E-03 1454 0.148E-02 0.114E-02
RMM: 30 -0.107552626605E+04 -0.94178E-04 -0.10105E-03 1455 0.150E-02 0.120E-02
RMM: 31 -0.107552635959E+04 -0.93537E-04 -0.10052E-03 1443 0.156E-02 0.126E-02
RMM: 32 -0.107552645410E+04 -0.94510E-04 -0.10253E-03 1507 0.164E-02 0.132E-02
RMM: 33 -0.107552654726E+04 -0.93158E-04 -0.10062E-03 1489 0.154E-02 0.138E-02
RMM: 34 -0.107552663845E+04 -0.91190E-04 -0.97856E-04 1416 0.148E-02
517 T= 655. E= -.10763831E+04 F= -.10755266E+04 E0= -.10754950E+04 EK= 0.13119E+02 SP= -.14E+02 SK= 0.65E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107552398138E+04 0.25659E-02 -0.11148E+00 3400 0.108E+00 0.336E-01
RMM: 2 -0.107552891190E+04 -0.49305E-02 -0.78129E-02 4170 0.304E-01 0.257E-01
RMM: 3 -0.107552946999E+04 -0.55808E-03 -0.16544E-02 4048 0.108E-01 0.162E-01
RMM: 4 -0.107552978377E+04 -0.31378E-03 -0.56827E-03 3542 0.520E-02 0.897E-02
RMM: 5 -0.107552968541E+04 0.98357E-04 -0.22881E-03 3127 0.269E-02 0.486E-02
RMM: 6 -0.107552981495E+04 -0.12954E-03 -0.15737E-03 2394 0.162E-02 0.194E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107552994882E+04 -0.13387E-03 -0.13862E-03 2069 0.116E-02 0.113E-02
RMM: 8 -0.107553006560E+04 -0.11678E-03 -0.12430E-03 1995 0.105E-02 0.697E-03
RMM: 9 -0.107553018874E+04 -0.12314E-03 -0.12650E-03 2060 0.135E-02 0.313E-03
RMM: 10 -0.107553031107E+04 -0.12232E-03 -0.12949E-03 2197 0.162E-02 0.232E-03
RMM: 11 -0.107553042441E+04 -0.11334E-03 -0.11631E-03 1785 0.103E-02 0.207E-03
RMM: 12 -0.107553053446E+04 -0.11006E-03 -0.11566E-03 1908 0.130E-02 0.230E-03
RMM: 13 -0.107553064250E+04 -0.10803E-03 -0.11370E-03 1614 0.130E-02 0.297E-03
RMM: 14 -0.107553074768E+04 -0.10519E-03 -0.11190E-03 1569 0.145E-02 0.304E-03
RMM: 15 -0.107553085190E+04 -0.10422E-03 -0.11169E-03 1580 0.155E-02 0.336E-03
RMM: 16 -0.107553095448E+04 -0.10257E-03 -0.11048E-03 1696 0.160E-02 0.343E-03
RMM: 17 -0.107553105387E+04 -0.99395E-04 -0.10588E-03 1576 0.151E-02 0.341E-03
RMM: 18 -0.107553115405E+04 -0.10018E-03 -0.10889E-03 1715 0.174E-02 0.346E-03
RMM: 19 -0.107553125151E+04 -0.97459E-04 -0.10423E-03 1516 0.145E-02 0.385E-03
RMM: 20 -0.107553134616E+04 -0.94655E-04 -0.10125E-03 1508 0.143E-02 0.434E-03
RMM: 21 -0.107553143899E+04 -0.92824E-04 -0.99546E-04 1477 0.148E-02
518 T= 652. E= -.10763901E+04 F= -.10755314E+04 E0= -.10754997E+04 EK= 0.13065E+02 SP= -.14E+02 SK= 0.26E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107549914909E+04 0.32197E-01 -0.11335E+00 3378 0.110E+00 0.328E-01
RMM: 2 -0.107550432054E+04 -0.51714E-02 -0.81300E-02 4210 0.317E-01 0.248E-01
RMM: 3 -0.107550506250E+04 -0.74196E-03 -0.16940E-02 4184 0.112E-01 0.171E-01
RMM: 4 -0.107550529644E+04 -0.23394E-03 -0.55502E-03 3625 0.528E-02 0.973E-02
RMM: 5 -0.107550513608E+04 0.16036E-03 -0.20731E-03 3118 0.276E-02 0.458E-02
RMM: 6 -0.107550520635E+04 -0.70264E-04 -0.11642E-03 2380 0.162E-02 0.228E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107550530148E+04 -0.95139E-04 -0.10314E-03 2087 0.123E-02 0.109E-02
RMM: 8 -0.107550538114E+04 -0.79660E-04 -0.86332E-04 2029 0.102E-02
519 T= 650. E= -.10763848E+04 F= -.10755054E+04 E0= -.10754745E+04 EK= 0.13016E+02 SP= -.14E+02 SK= 0.42E-03
Information: wavefunction orthogonal band 656 0.8728
Information: wavefunction orthogonal band 657 0.8841
Information: wavefunction orthogonal band 658 0.8820
Information: wavefunction orthogonal band 659 0.8842
Information: wavefunction orthogonal band 660 0.8826
Information: wavefunction orthogonal band 661 0.8847
Information: wavefunction orthogonal band 662 0.8860
Information: wavefunction orthogonal band 663 0.8918
Information: wavefunction orthogonal band 664 0.8968
Information: wavefunction orthogonal band 665 0.8849
Information: wavefunction orthogonal band 666 0.8928
Information: wavefunction orthogonal band 667 0.8998
Information: wavefunction orthogonal band 668 0.8971
Information: wavefunction orthogonal band 670 0.8987
Information: wavefunction orthogonal band 654 0.8987
Information: wavefunction orthogonal band 657 0.8963
Information: wavefunction orthogonal band 660 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107553254499E+04 -0.27244E-01 -0.11560E+00 3381 0.111E+00 0.333E-01
RMM: 2 -0.107553764215E+04 -0.50972E-02 -0.80222E-02 4215 0.315E-01 0.246E-01
RMM: 3 -0.107553875660E+04 -0.11144E-02 -0.18759E-02 4307 0.118E-01 0.183E-01
RMM: 4 -0.107553883137E+04 -0.74774E-04 -0.54563E-03 3671 0.526E-02 0.991E-02
RMM: 5 -0.107553888090E+04 -0.49533E-04 -0.24601E-03 3080 0.277E-02 0.349E-02
RMM: 6 -0.107553903873E+04 -0.15783E-03 -0.17741E-03 2319 0.166E-02 0.181E-02
RMM: 7 -0.107553918772E+04 -0.14899E-03 -0.15425E-03 2029 0.118E-02 0.118E-02
RMM: 8 -0.107553932870E+04 -0.14098E-03 -0.14311E-03 2018 0.107E-02 0.568E-03
RMM: 9 -0.107553946635E+04 -0.13765E-03 -0.13675E-03 1935 0.109E-02 0.258E-03
RMM: 10 -0.107553960060E+04 -0.13425E-03 -0.13777E-03 2057 0.137E-02 0.164E-03
RMM: 11 -0.107553972461E+04 -0.12401E-03 -0.12677E-03 1842 0.110E-02 0.161E-03
RMM: 12 -0.107553984594E+04 -0.12133E-03 -0.12737E-03 1912 0.129E-02 0.200E-03
RMM: 13 -0.107553995825E+04 -0.11231E-03 -0.11875E-03 1601 0.118E-02 0.272E-03
RMM: 14 -0.107554006833E+04 -0.11009E-03 -0.11612E-03 1559 0.140E-02 0.323E-03
RMM: 15 -0.107554017697E+04 -0.10863E-03 -0.11563E-03 1577 0.154E-02 0.361E-03
RMM: 16 -0.107554028077E+04 -0.10380E-03 -0.10963E-03 1571 0.151E-02 0.392E-03
RMM: 17 -0.107554038317E+04 -0.10240E-03 -0.10966E-03 1649 0.167E-02 0.413E-03
RMM: 18 -0.107554048249E+04 -0.99317E-04 -0.10620E-03 1570 0.157E-02 0.431E-03
RMM: 19 -0.107554057940E+04 -0.96911E-04 -0.10336E-03 1532 0.149E-02 0.481E-03
RMM: 20 -0.107554067253E+04 -0.93132E-04 -0.99381E-04 1464 0.141E-02
520 T= 651. E= -.10763809E+04 F= -.10755407E+04 E0= -.10755099E+04 EK= 0.13052E+02 SP= -.14E+02 SK= 0.11E-03
Information: wavefunction orthogonal band 661 0.8991
Information: wavefunction orthogonal band 775 0.8827
Information: wavefunction orthogonal band 777 0.8897
Information: wavefunction orthogonal band 778 0.8521
Information: wavefunction orthogonal band 779 0.7458
Information: wavefunction orthogonal band 652 0.8976
Information: wavefunction orthogonal band 654 0.8985
Information: wavefunction orthogonal band 656 0.8975
Information: wavefunction orthogonal band 761 0.8973
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107569308067E+04 -0.15250E+00 -0.10783E+00 3380 0.107E+00 0.317E-01
RMM: 2 -0.107569832873E+04 -0.52481E-02 -0.74024E-02 4174 0.296E-01 0.244E-01
RMM: 3 -0.107569916744E+04 -0.83871E-03 -0.16276E-02 4080 0.108E-01 0.154E-01
RMM: 4 -0.107569927438E+04 -0.10694E-03 -0.41584E-03 3393 0.496E-02 0.466E-02
RMM: 5 -0.107569943749E+04 -0.16311E-03 -0.19949E-03 3041 0.252E-02 0.339E-02
RMM: 6 -0.107569950361E+04 -0.66119E-04 -0.10926E-03 2117 0.151E-02 0.224E-02
RMM: 7 -0.107569961198E+04 -0.10837E-03 -0.11869E-03 2260 0.151E-02 0.723E-03
RMM: 8 -0.107569969680E+04 -0.84822E-04 -0.88223E-04 1890 0.951E-03
521 T= 660. E= -.10763909E+04 F= -.10756997E+04 E0= -.10756684E+04 EK= 0.13221E+02 SP= -.14E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 772 0.8787
Information: wavefunction orthogonal band 774 0.8526
Information: wavefunction orthogonal band 775 0.8883
Information: wavefunction orthogonal band 780 0.8905
Information: wavefunction orthogonal band 755 0.8918
Information: wavefunction orthogonal band 766 0.8920
Information: wavefunction orthogonal band 769 0.8450
Information: wavefunction orthogonal band 771 0.8879
Information: wavefunction orthogonal band 772 0.8539
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107585346131E+04 -0.15385E+00 -0.10405E+00 3390 0.104E+00 0.312E-01
RMM: 2 -0.107585843379E+04 -0.49725E-02 -0.68904E-02 4157 0.285E-01 0.242E-01
RMM: 3 -0.107585899858E+04 -0.56480E-03 -0.14598E-02 4033 0.104E-01 0.144E-01
RMM: 4 -0.107585935833E+04 -0.35974E-03 -0.53227E-03 3537 0.507E-02 0.767E-02
RMM: 5 -0.107585925478E+04 0.10355E-03 -0.20611E-03 2977 0.260E-02 0.452E-02
RMM: 6 -0.107585936405E+04 -0.10927E-03 -0.15163E-03 2566 0.170E-02 0.179E-02
RMM: 7 -0.107585947669E+04 -0.11264E-03 -0.11626E-03 1996 0.116E-02 0.838E-03
RMM: 8 -0.107585957874E+04 -0.10206E-03 -0.10750E-03 1964 0.111E-02 0.617E-03
RMM: 9 -0.107585967732E+04 -0.98582E-04 -0.10152E-03 1971 0.124E-02 0.324E-03
RMM: 10 -0.107585977282E+04 -0.95494E-04 -0.10054E-03 2110 0.139E-02 0.155E-03
RMM: 11 -0.107585985817E+04 -0.85353E-04 -0.89870E-04 1847 0.120E-02
522 T= 669. E= -.10764015E+04 F= -.10758599E+04 E0= -.10758288E+04 EK= 0.13412E+02 SP= -.14E+02 SK= 0.38E-02
Information: wavefunction orthogonal band 682 0.8977
Information: wavefunction orthogonal band 763 0.8875
Information: wavefunction orthogonal band 764 0.8730
Information: wavefunction orthogonal band 767 0.8800
Information: wavefunction orthogonal band 768 0.8883
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107586683517E+04 -0.70624E-02 -0.10327E+00 3386 0.102E+00 0.304E-01
RMM: 2 -0.107587173584E+04 -0.49007E-02 -0.66984E-02 4124 0.276E-01 0.235E-01
RMM: 3 -0.107587222548E+04 -0.48964E-03 -0.14634E-02 3976 0.100E-01 0.137E-01
RMM: 4 -0.107587248212E+04 -0.25665E-03 -0.47090E-03 3456 0.469E-02 0.654E-02
RMM: 5 -0.107587250490E+04 -0.22778E-04 -0.20994E-03 2884 0.240E-02 0.444E-02
RMM: 6 -0.107587260423E+04 -0.99326E-04 -0.14521E-03 2374 0.159E-02 0.187E-02
RMM: 7 -0.107587272976E+04 -0.12553E-03 -0.13130E-03 2044 0.127E-02 0.719E-03
RMM: 8 -0.107587284206E+04 -0.11230E-03 -0.11600E-03 1910 0.102E-02 0.576E-03
RMM: 9 -0.107587294994E+04 -0.10788E-03 -0.11139E-03 1849 0.111E-02 0.350E-03
RMM: 10 -0.107587305337E+04 -0.10343E-03 -0.11030E-03 2066 0.148E-02 0.146E-03
RMM: 11 -0.107587315155E+04 -0.98187E-04 -0.10406E-03 1864 0.133E-02 0.140E-03
RMM: 12 -0.107587324611E+04 -0.94557E-04 -0.10157E-03 1961 0.145E-02 0.170E-03
RMM: 13 -0.107587333599E+04 -0.89877E-04 -0.95970E-04 1623 0.130E-02
523 T= 673. E= -.10763969E+04 F= -.10758733E+04 E0= -.10758428E+04 EK= 0.13486E+02 SP= -.14E+02 SK= 0.64E-02
Information: wavefunction orthogonal band 757 0.8988
Information: wavefunction orthogonal band 767 0.8936
Information: wavefunction orthogonal band 657 0.8990
Information: wavefunction orthogonal band 666 0.8980
Information: wavefunction orthogonal band 672 0.8999
Information: wavefunction orthogonal band 682 0.9000
Information: wavefunction orthogonal band 684 0.8966
Information: wavefunction orthogonal band 698 0.8905
Information: wavefunction orthogonal band 699 0.8980
Information: wavefunction orthogonal band 700 0.8988
Information: wavefunction orthogonal band 716 0.8953
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107577700276E+04 0.96243E-01 -0.11750E+00 3372 0.108E+00 0.356E-01
RMM: 2 -0.107578213338E+04 -0.51306E-02 -0.74255E-02 4146 0.287E-01 0.266E-01
RMM: 3 -0.107578270981E+04 -0.57643E-03 -0.17443E-02 3927 0.105E-01 0.123E-01
RMM: 4 -0.107578298468E+04 -0.27487E-03 -0.44041E-03 3504 0.446E-02 0.586E-02
RMM: 5 -0.107578312917E+04 -0.14449E-03 -0.21517E-03 2815 0.219E-02 0.222E-02
RMM: 6 -0.107578328465E+04 -0.15548E-03 -0.17437E-03 2124 0.143E-02 0.129E-02
RMM: 7 -0.107578342572E+04 -0.14107E-03 -0.14929E-03 1962 0.122E-02 0.889E-03
RMM: 8 -0.107578357340E+04 -0.14768E-03 -0.15249E-03 2007 0.128E-02 0.424E-03
RMM: 9 -0.107578370751E+04 -0.13411E-03 -0.13860E-03 2008 0.124E-02 0.221E-03
RMM: 10 -0.107578383930E+04 -0.13180E-03 -0.13570E-03 1883 0.113E-02 0.192E-03
RMM: 11 -0.107578395866E+04 -0.11935E-03 -0.12451E-03 1942 0.123E-02 0.165E-03
RMM: 12 -0.107578407782E+04 -0.11917E-03 -0.12556E-03 1920 0.134E-02 0.130E-03
RMM: 13 -0.107578418678E+04 -0.10896E-03 -0.11467E-03 1718 0.131E-02 0.118E-03
RMM: 14 -0.107578429562E+04 -0.10884E-03 -0.11472E-03 1553 0.135E-02 0.106E-03
RMM: 15 -0.107578439644E+04 -0.10082E-03 -0.10745E-03 1608 0.147E-02 0.854E-04
RMM: 16 -0.107578449641E+04 -0.99970E-04 -0.10679E-03 1643 0.151E-02 0.631E-04
RMM: 17 -0.107578459015E+04 -0.93734E-04 -0.10057E-03 1547 0.151E-02 0.695E-04
RMM: 18 -0.107578468367E+04 -0.93524E-04 -0.10080E-03 1563 0.156E-02 0.857E-04
RMM: 19 -0.107578477256E+04 -0.88887E-04 -0.96054E-04 1524 0.149E-02
524 T= 673. E= -.10763900E+04 F= -.10757848E+04 E0= -.10757538E+04 EK= 0.13476E+02 SP= -.14E+02 SK= 0.96E-02
Information: wavefunction orthogonal band 655 0.8921
Information: wavefunction orthogonal band 657 0.8964
Information: wavefunction orthogonal band 661 0.8991
Information: wavefunction orthogonal band 663 0.8979
Information: wavefunction orthogonal band 666 0.8868
Information: wavefunction orthogonal band 670 0.8939
Information: wavefunction orthogonal band 674 0.8943
Information: wavefunction orthogonal band 675 0.8978
Information: wavefunction orthogonal band 677 0.8885
Information: wavefunction orthogonal band 679 0.8966
Information: wavefunction orthogonal band 688 0.8973
Information: wavefunction orthogonal band 690 0.8847
Information: wavefunction orthogonal band 691 0.8955
Information: wavefunction orthogonal band 692 0.8954
Information: wavefunction orthogonal band 693 0.8815
Information: wavefunction orthogonal band 696 0.8899
Information: wavefunction orthogonal band 697 0.8900
Information: wavefunction orthogonal band 698 0.8862
Information: wavefunction orthogonal band 699 0.8822
Information: wavefunction orthogonal band 701 0.8894
Information: wavefunction orthogonal band 702 0.8979
Information: wavefunction orthogonal band 703 0.8958
Information: wavefunction orthogonal band 704 0.8949
Information: wavefunction orthogonal band 705 0.8965
Information: wavefunction orthogonal band 706 0.8869
Information: wavefunction orthogonal band 707 0.8943
Information: wavefunction orthogonal band 708 0.8994
Information: wavefunction orthogonal band 709 0.8872
Information: wavefunction orthogonal band 711 0.8752
Information: wavefunction orthogonal band 712 0.8858
Information: wavefunction orthogonal band 714 0.8966
Information: wavefunction orthogonal band 715 0.8854
Information: wavefunction orthogonal band 716 0.8772
Information: wavefunction orthogonal band 717 0.8863
Information: wavefunction orthogonal band 718 0.8777
Information: wavefunction orthogonal band 719 0.8997
Information: wavefunction orthogonal band 720 0.8888
Information: wavefunction orthogonal band 721 0.8676
Information: wavefunction orthogonal band 722 0.8875
Information: wavefunction orthogonal band 723 0.8886
Information: wavefunction orthogonal band 725 0.8964
Information: wavefunction orthogonal band 726 0.8980
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107569070568E+04 0.93978E-01 -0.10385E+00 3376 0.105E+00 0.281E-01
RMM: 2 -0.107569615603E+04 -0.54504E-02 -0.69070E-02 4120 0.288E-01 0.214E-01
RMM: 3 -0.107569709220E+04 -0.93618E-03 -0.14195E-02 3878 0.101E-01 0.139E-01
RMM: 4 -0.107569734864E+04 -0.25644E-03 -0.45199E-03 3407 0.473E-02 0.587E-02
RMM: 5 -0.107569739848E+04 -0.49835E-04 -0.21125E-03 2953 0.248E-02 0.338E-02
RMM: 6 -0.107569750528E+04 -0.10681E-03 -0.14602E-03 2049 0.144E-02 0.195E-02
RMM: 7 -0.107569763276E+04 -0.12748E-03 -0.14115E-03 2197 0.152E-02 0.703E-03
RMM: 8 -0.107569775498E+04 -0.12221E-03 -0.12584E-03 1778 0.897E-03 0.453E-03
RMM: 9 -0.107569786554E+04 -0.11056E-03 -0.11322E-03 1795 0.922E-03 0.356E-03
RMM: 10 -0.107569797586E+04 -0.11032E-03 -0.11474E-03 1912 0.121E-02 0.259E-03
RMM: 11 -0.107569807865E+04 -0.10280E-03 -0.10995E-03 2008 0.141E-02 0.176E-03
RMM: 12 -0.107569818040E+04 -0.10174E-03 -0.10701E-03 1772 0.114E-02 0.183E-03
RMM: 13 -0.107569827397E+04 -0.93576E-04 -0.99086E-04 1667 0.125E-02
525 T= 672. E= -.10763915E+04 F= -.10756983E+04 E0= -.10756652E+04 EK= 0.13473E+02 SP= -.14E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 656 0.8991
Information: wavefunction orthogonal band 657 0.8923
Information: wavefunction orthogonal band 658 0.8964
Information: wavefunction orthogonal band 660 0.8967
Information: wavefunction orthogonal band 662 0.8992
Information: wavefunction orthogonal band 663 0.8881
Information: wavefunction orthogonal band 664 0.8834
Information: wavefunction orthogonal band 665 0.8849
Information: wavefunction orthogonal band 666 0.8862
Information: wavefunction orthogonal band 667 0.8871
Information: wavefunction orthogonal band 668 0.8919
Information: wavefunction orthogonal band 669 0.8962
Information: wavefunction orthogonal band 670 0.8888
Information: wavefunction orthogonal band 671 0.8997
Information: wavefunction orthogonal band 672 0.8839
Information: wavefunction orthogonal band 674 0.8945
Information: wavefunction orthogonal band 676 0.8960
Information: wavefunction orthogonal band 677 0.8975
Information: wavefunction orthogonal band 678 0.8855
Information: wavefunction orthogonal band 679 0.8814
Information: wavefunction orthogonal band 685 0.8910
Information: wavefunction orthogonal band 686 0.8907
Information: wavefunction orthogonal band 688 0.8969
Information: wavefunction orthogonal band 689 0.8971
Information: wavefunction orthogonal band 693 0.8954
Information: wavefunction orthogonal band 695 0.8888
Information: wavefunction orthogonal band 700 0.8967
Information: wavefunction orthogonal band 702 0.8954
Information: wavefunction orthogonal band 704 0.8953
Information: wavefunction orthogonal band 705 0.8940
Information: wavefunction orthogonal band 709 0.8884
Information: wavefunction orthogonal band 710 0.8942
Information: wavefunction orthogonal band 714 0.8859
Information: wavefunction orthogonal band 721 0.8958
Information: wavefunction orthogonal band 722 0.8891
Information: wavefunction orthogonal band 731 0.8987
Information: wavefunction orthogonal band 736 0.8981
Information: wavefunction orthogonal band 657 0.8941
Information: wavefunction orthogonal band 662 0.8871
Information: wavefunction orthogonal band 665 0.8980
Information: wavefunction orthogonal band 668 0.8939
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107565897818E+04 0.39202E-01 -0.12003E+00 3360 0.111E+00 0.338E-01
RMM: 2 -0.107566433422E+04 -0.53560E-02 -0.78932E-02 4144 0.311E-01 0.245E-01
RMM: 3 -0.107566501837E+04 -0.68414E-03 -0.16371E-02 3947 0.110E-01 0.130E-01
RMM: 4 -0.107566528384E+04 -0.26548E-03 -0.48434E-03 3537 0.483E-02 0.572E-02
RMM: 5 -0.107566548446E+04 -0.20062E-03 -0.23720E-03 2750 0.232E-02 0.306E-02
RMM: 6 -0.107566563078E+04 -0.14632E-03 -0.18100E-03 2074 0.153E-02 0.174E-02
RMM: 7 -0.107566579569E+04 -0.16491E-03 -0.17268E-03 2212 0.154E-02 0.721E-03
RMM: 8 -0.107566595726E+04 -0.16157E-03 -0.16237E-03 1940 0.114E-02 0.376E-03
RMM: 9 -0.107566610639E+04 -0.14913E-03 -0.14922E-03 1892 0.103E-02 0.177E-03
RMM: 10 -0.107566624906E+04 -0.14267E-03 -0.14532E-03 1933 0.120E-02 0.145E-03
RMM: 11 -0.107566638286E+04 -0.13380E-03 -0.13826E-03 1888 0.129E-02 0.148E-03
RMM: 12 -0.107566651187E+04 -0.12901E-03 -0.13478E-03 1808 0.128E-02 0.179E-03
RMM: 13 -0.107566663509E+04 -0.12322E-03 -0.12946E-03 1702 0.136E-02 0.271E-03
RMM: 14 -0.107566675280E+04 -0.11771E-03 -0.12233E-03 1461 0.123E-02 0.272E-03
RMM: 15 -0.107566686476E+04 -0.11196E-03 -0.11854E-03 1529 0.151E-02 0.272E-03
RMM: 16 -0.107566697726E+04 -0.11250E-03 -0.12024E-03 1622 0.167E-02 0.293E-03
RMM: 17 -0.107566708235E+04 -0.10509E-03 -0.11170E-03 1517 0.148E-02 0.300E-03
RMM: 18 -0.107566718543E+04 -0.10308E-03 -0.10938E-03 1500 0.147E-02 0.303E-03
RMM: 19 -0.107566728362E+04 -0.98193E-04 -0.10540E-03 1536 0.156E-02 0.337E-03
RMM: 20 -0.107566738162E+04 -0.98001E-04 -0.10509E-03 1493 0.152E-02 0.381E-03
RMM: 21 -0.107566747424E+04 -0.92619E-04 -0.99921E-04 1527 0.149E-02
526 T= 676. E= -.10763876E+04 F= -.10756675E+04 E0= -.10756317E+04 EK= 0.13547E+02 SP= -.14E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 656 0.8968
Information: wavefunction orthogonal band 657 0.8967
Information: wavefunction orthogonal band 654 0.8691
Information: wavefunction orthogonal band 655 0.8824
Information: wavefunction orthogonal band 656 0.8864
Information: wavefunction orthogonal band 657 0.8900
Information: wavefunction orthogonal band 660 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107577465015E+04 -0.10727E+00 -0.12327E+00 3370 0.116E+00 0.347E-01
RMM: 2 -0.107578039257E+04 -0.57424E-02 -0.82716E-02 4158 0.320E-01 0.263E-01
RMM: 3 -0.107578135296E+04 -0.96039E-03 -0.18361E-02 4039 0.115E-01 0.166E-01
RMM: 4 -0.107578170944E+04 -0.35648E-03 -0.66328E-03 3660 0.544E-02 0.936E-02
RMM: 5 -0.107578162896E+04 0.80476E-04 -0.28421E-03 3026 0.268E-02 0.434E-02
RMM: 6 -0.107578183161E+04 -0.20265E-03 -0.22994E-03 2381 0.163E-02 0.143E-02
RMM: 7 -0.107578201968E+04 -0.18807E-03 -0.19434E-03 2077 0.124E-02 0.102E-02
RMM: 8 -0.107578220190E+04 -0.18222E-03 -0.18803E-03 1910 0.104E-02 0.616E-03
RMM: 9 -0.107578237091E+04 -0.16900E-03 -0.17229E-03 1889 0.117E-02 0.207E-03
RMM: 10 -0.107578254248E+04 -0.17157E-03 -0.17860E-03 2138 0.150E-02 0.164E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 11 -0.107578269754E+04 -0.15506E-03 -0.15969E-03 1830 0.119E-02 0.164E-03
RMM: 12 -0.107578285116E+04 -0.15362E-03 -0.15967E-03 1936 0.135E-02 0.202E-03
RMM: 13 -0.107578299183E+04 -0.14067E-03 -0.14686E-03 1514 0.128E-02 0.295E-03
RMM: 14 -0.107578313217E+04 -0.14034E-03 -0.14740E-03 1583 0.150E-02 0.304E-03
RMM: 15 -0.107578326299E+04 -0.13082E-03 -0.13868E-03 1591 0.155E-02 0.324E-03
RMM: 16 -0.107578339189E+04 -0.12890E-03 -0.13590E-03 1532 0.151E-02 0.341E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 17 -0.107578351303E+04 -0.12114E-03 -0.12860E-03 1568 0.158E-02 0.338E-03
RMM: 18 -0.107578363200E+04 -0.11897E-03 -0.12649E-03 1571 0.154E-02 0.305E-03
RMM: 19 -0.107578374379E+04 -0.11179E-03 -0.11927E-03 1585 0.148E-02 0.310E-03
RMM: 20 -0.107578385212E+04 -0.10833E-03 -0.11484E-03 1461 0.140E-02 0.339E-03
RMM: 21 -0.107578395551E+04 -0.10339E-03 -0.11149E-03 1531 0.155E-02 0.392E-03
RMM: 22 -0.107578405569E+04 -0.10017E-03 -0.10747E-03 1466 0.145E-02 0.437E-03
RMM: 23 -0.107578415200E+04 -0.96319E-04 -0.10352E-03 1539 0.150E-02 0.483E-03
RMM: 24 -0.107578424507E+04 -0.93070E-04 -0.10016E-03 1459 0.146E-02 0.529E-03
RMM: 25 -0.107578433301E+04 -0.87933E-04 -0.95215E-04 1489 0.150E-02
527 T= 687. E= -.10764059E+04 F= -.10757843E+04 E0= -.10757467E+04 EK= 0.13760E+02 SP= -.14E+02 SK= 0.21E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107586404180E+04 -0.79797E-01 -0.94423E-01 3394 0.102E+00 0.276E-01
RMM: 2 -0.107586892671E+04 -0.48849E-02 -0.65777E-02 4141 0.290E-01 0.207E-01
RMM: 3 -0.107586975949E+04 -0.83278E-03 -0.13744E-02 4027 0.100E-01 0.133E-01
RMM: 4 -0.107587003411E+04 -0.27462E-03 -0.43256E-03 3521 0.466E-02 0.594E-02
RMM: 5 -0.107587008797E+04 -0.53863E-04 -0.21478E-03 2952 0.240E-02 0.332E-02
RMM: 6 -0.107587019759E+04 -0.10962E-03 -0.14435E-03 2154 0.152E-02 0.166E-02
RMM: 7 -0.107587033864E+04 -0.14105E-03 -0.14495E-03 2189 0.147E-02 0.757E-03
RMM: 8 -0.107587045840E+04 -0.11976E-03 -0.12393E-03 1903 0.972E-03 0.523E-03
RMM: 9 -0.107587057354E+04 -0.11514E-03 -0.11774E-03 1879 0.107E-02 0.318E-03
RMM: 10 -0.107587068379E+04 -0.11025E-03 -0.11536E-03 2116 0.153E-02 0.199E-03
RMM: 11 -0.107587079143E+04 -0.10764E-03 -0.11494E-03 1985 0.149E-02 0.153E-03
RMM: 12 -0.107587089251E+04 -0.10108E-03 -0.10749E-03 1912 0.132E-02 0.169E-03
RMM: 13 -0.107587098825E+04 -0.95740E-04 -0.10228E-03 1605 0.127E-02 0.208E-03
RMM: 14 -0.107587107871E+04 -0.90463E-04 -0.97810E-04 1506 0.141E-02
528 T= 696. E= -.10764235E+04 F= -.10758711E+04 E0= -.10758338E+04 EK= 0.13952E+02 SP= -.15E+02 SK= 0.23E-01
Information: wavefunction orthogonal band 656 0.8730
Information: wavefunction orthogonal band 657 0.8696
Information: wavefunction orthogonal band 660 0.8910
Information: wavefunction orthogonal band 661 0.8890
Information: wavefunction orthogonal band 662 0.8894
Information: wavefunction orthogonal band 663 0.8836
Information: wavefunction orthogonal band 664 0.8851
Information: wavefunction orthogonal band 665 0.8936
Information: wavefunction orthogonal band 667 0.8854
Information: wavefunction orthogonal band 669 0.8977
Information: wavefunction orthogonal band 654 0.8640
Information: wavefunction orthogonal band 655 0.8709
Information: wavefunction orthogonal band 656 0.8821
Information: wavefunction orthogonal band 657 0.8885
Information: wavefunction orthogonal band 658 0.8846
Information: wavefunction orthogonal band 659 0.8910
Information: wavefunction orthogonal band 660 0.8807
Information: wavefunction orthogonal band 661 0.8993
Information: wavefunction orthogonal band 662 0.8853
Information: wavefunction orthogonal band 753 0.8778
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107570726959E+04 0.16372E+00 -0.10962E+00 3417 0.109E+00 0.303E-01
RMM: 2 -0.107571256020E+04 -0.52906E-02 -0.76383E-02 4176 0.311E-01 0.228E-01
RMM: 3 -0.107571346036E+04 -0.90016E-03 -0.16362E-02 4162 0.109E-01 0.163E-01
RMM: 4 -0.107571370544E+04 -0.24508E-03 -0.61434E-03 3629 0.508E-02 0.897E-02
RMM: 5 -0.107571375844E+04 -0.53002E-04 -0.30681E-03 3185 0.277E-02 0.405E-02
RMM: 6 -0.107571393258E+04 -0.17413E-03 -0.21517E-03 2275 0.159E-02 0.229E-02
RMM: 7 -0.107571413751E+04 -0.20493E-03 -0.20529E-03 2151 0.134E-02 0.977E-03
RMM: 8 -0.107571431970E+04 -0.18219E-03 -0.18672E-03 1955 0.977E-03 0.615E-03
RMM: 9 -0.107571449811E+04 -0.17841E-03 -0.17907E-03 1829 0.107E-02 0.399E-03
RMM: 10 -0.107571467931E+04 -0.18120E-03 -0.18511E-03 2189 0.162E-02 0.342E-03
RMM: 11 -0.107571484928E+04 -0.16997E-03 -0.17348E-03 1756 0.111E-02 0.267E-03
RMM: 12 -0.107571501516E+04 -0.16588E-03 -0.17159E-03 1785 0.121E-02 0.302E-03
RMM: 13 -0.107571517423E+04 -0.15907E-03 -0.16441E-03 1537 0.114E-02 0.358E-03
RMM: 14 -0.107571532924E+04 -0.15501E-03 -0.15976E-03 1462 0.130E-02 0.350E-03
RMM: 15 -0.107571548474E+04 -0.15550E-03 -0.16223E-03 1690 0.159E-02 0.287E-03
RMM: 16 -0.107571563769E+04 -0.15295E-03 -0.15811E-03 1745 0.150E-02 0.310E-03
RMM: 17 -0.107571578402E+04 -0.14632E-03 -0.15189E-03 1496 0.135E-02 0.332E-03
RMM: 18 -0.107571592851E+04 -0.14449E-03 -0.15136E-03 1533 0.152E-02 0.387E-03
RMM: 19 -0.107571607011E+04 -0.14160E-03 -0.14846E-03 1522 0.149E-02 0.433E-03
RMM: 20 -0.107571620916E+04 -0.13905E-03 -0.14597E-03 1491 0.152E-02 0.468E-03
RMM: 21 -0.107571634589E+04 -0.13673E-03 -0.14410E-03 1523 0.153E-02 0.529E-03
RMM: 22 -0.107571647979E+04 -0.13391E-03 -0.14033E-03 1465 0.145E-02 0.591E-03
RMM: 23 -0.107571661154E+04 -0.13175E-03 -0.13832E-03 1477 0.149E-02 0.650E-03
RMM: 24 -0.107571674184E+04 -0.13030E-03 -0.13739E-03 1485 0.151E-02 0.704E-03
RMM: 25 -0.107571686913E+04 -0.12728E-03 -0.13426E-03 1455 0.150E-02 0.758E-03
RMM: 26 -0.107571699510E+04 -0.12597E-03 -0.13342E-03 1540 0.160E-02 0.808E-03
RMM: 27 -0.107571711942E+04 -0.12433E-03 -0.13110E-03 1498 0.155E-02 0.860E-03
RMM: 28 -0.107571724216E+04 -0.12274E-03 -0.12972E-03 1493 0.156E-02 0.913E-03
RMM: 29 -0.107571736231E+04 -0.12015E-03 -0.12681E-03 1468 0.153E-02 0.967E-03
RMM: 30 -0.107571748161E+04 -0.11930E-03 -0.12663E-03 1479 0.161E-02 0.102E-02
RMM: 31 -0.107571759962E+04 -0.11801E-03 -0.12537E-03 1479 0.160E-02 0.107E-02
RMM: 32 -0.107571771649E+04 -0.11687E-03 -0.12412E-03 1475 0.157E-02 0.113E-02
RMM: 33 -0.107571783129E+04 -0.11480E-03 -0.12187E-03 1444 0.154E-02 0.118E-02
RMM: 34 -0.107571794518E+04 -0.11389E-03 -0.12072E-03 1451 0.156E-02 0.123E-02
RMM: 35 -0.107571805831E+04 -0.11313E-03 -0.12006E-03 1446 0.153E-02 0.128E-02
RMM: 36 -0.107571816871E+04 -0.11040E-03 -0.11701E-03 1422 0.147E-02 0.133E-02
RMM: 37 -0.107571827906E+04 -0.11035E-03 -0.11698E-03 1459 0.150E-02 0.138E-02
RMM: 38 -0.107571838744E+04 -0.10838E-03 -0.11537E-03 1433 0.149E-02 0.143E-02
RMM: 39 -0.107571849505E+04 -0.10761E-03 -0.11514E-03 1398 0.152E-02 0.148E-02
RMM: 40 -0.107571859983E+04 -0.10479E-03 -0.11332E-03 1411 0.157E-02 0.153E-02
RMM: 41 -0.107571870527E+04 -0.10544E-03 -0.11268E-03 1436 0.159E-02 0.159E-02
RMM: 42 -0.107571880942E+04 -0.10414E-03 -0.11122E-03 1418 0.153E-02 0.164E-02
RMM: 43 -0.107571891210E+04 -0.10268E-03 -0.10946E-03 1405 0.153E-02 0.169E-02
RMM: 44 -0.107571901447E+04 -0.10238E-03 -0.10988E-03 1459 0.160E-02 0.174E-02
RMM: 45 -0.107571911611E+04 -0.10164E-03 -0.10860E-03 1417 0.150E-02 0.179E-02
RMM: 46 -0.107571921506E+04 -0.98948E-04 -0.10546E-03 1401 0.146E-02 0.184E-02
RMM: 47 -0.107571931434E+04 -0.99278E-04 -0.10626E-03 1415 0.153E-02 0.188E-02
RMM: 48 -0.107571941217E+04 -0.97824E-04 -0.10479E-03 1408 0.151E-02 0.193E-02
RMM: 49 -0.107571951037E+04 -0.98202E-04 -0.10517E-03 1431 0.152E-02 0.197E-02
RMM: 50 -0.107571960608E+04 -0.95714E-04 -0.10195E-03 1360 0.144E-02 0.202E-02
RMM: 51 -0.107571970200E+04 -0.95921E-04 -0.10290E-03 1409 0.152E-02 0.207E-02
RMM: 52 -0.107571979639E+04 -0.94386E-04 -0.10090E-03 1370 0.146E-02 0.210E-02
RMM: 53 -0.107571989084E+04 -0.94453E-04 -0.10147E-03 1411 0.148E-02 0.213E-02
RMM: 54 -0.107571998363E+04 -0.92791E-04 -0.98992E-04 1359 0.140E-02
529 T= 696. E= -.10764066E+04 F= -.10757200E+04 E0= -.10756832E+04 EK= 0.13946E+02 SP= -.15E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107552888907E+04 0.19100E+00 -0.13341E+00 3397 0.121E+00 0.359E-01
RMM: 2 -0.107553502426E+04 -0.61352E-02 -0.94194E-02 4201 0.346E-01 0.270E-01
RMM: 3 -0.107553568797E+04 -0.66371E-03 -0.19386E-02 4256 0.121E-01 0.164E-01
RMM: 4 -0.107553599311E+04 -0.30515E-03 -0.64735E-03 3573 0.560E-02 0.714E-02
RMM: 5 -0.107553608532E+04 -0.92208E-04 -0.32260E-03 3140 0.284E-02 0.490E-02
RMM: 6 -0.107553622246E+04 -0.13714E-03 -0.20762E-03 2498 0.175E-02 0.246E-02
RMM: 7 -0.107553642015E+04 -0.19769E-03 -0.20301E-03 2155 0.133E-02 0.919E-03
RMM: 8 -0.107553658439E+04 -0.16424E-03 -0.16858E-03 1949 0.971E-03 0.677E-03
RMM: 9 -0.107553675397E+04 -0.16958E-03 -0.17193E-03 1888 0.111E-02 0.553E-03
RMM: 10 -0.107553691733E+04 -0.16336E-03 -0.17076E-03 2328 0.175E-02 0.370E-03
RMM: 11 -0.107553707573E+04 -0.15840E-03 -0.16150E-03 1773 0.102E-02 0.208E-03
RMM: 12 -0.107553722467E+04 -0.14894E-03 -0.15594E-03 2083 0.145E-02 0.188E-03
RMM: 13 -0.107553737462E+04 -0.14995E-03 -0.15640E-03 1717 0.128E-02 0.200E-03
RMM: 14 -0.107553751116E+04 -0.13654E-03 -0.14300E-03 1480 0.134E-02 0.264E-03
RMM: 15 -0.107553765642E+04 -0.14526E-03 -0.15354E-03 1639 0.167E-02 0.298E-03
RMM: 16 -0.107553778999E+04 -0.13357E-03 -0.13984E-03 1525 0.145E-02 0.361E-03
RMM: 17 -0.107553792504E+04 -0.13505E-03 -0.14235E-03 1574 0.161E-02 0.429E-03
RMM: 18 -0.107553805424E+04 -0.12919E-03 -0.13612E-03 1542 0.164E-02 0.491E-03
RMM: 19 -0.107553818580E+04 -0.13156E-03 -0.13902E-03 1563 0.166E-02 0.543E-03
RMM: 20 -0.107553831133E+04 -0.12554E-03 -0.13272E-03 1509 0.151E-02 0.605E-03
RMM: 21 -0.107553843633E+04 -0.12500E-03 -0.13117E-03 1477 0.142E-02 0.653E-03
RMM: 22 -0.107553855643E+04 -0.12010E-03 -0.12694E-03 1647 0.153E-02 0.689E-03
RMM: 23 -0.107553867746E+04 -0.12103E-03 -0.12820E-03 1639 0.155E-02 0.727E-03
RMM: 24 -0.107553879436E+04 -0.11690E-03 -0.12418E-03 1554 0.150E-02 0.760E-03
RMM: 25 -0.107553890959E+04 -0.11522E-03 -0.12252E-03 1512 0.147E-02 0.805E-03
RMM: 26 -0.107553902202E+04 -0.11244E-03 -0.11948E-03 1510 0.151E-02 0.850E-03
RMM: 27 -0.107553913494E+04 -0.11292E-03 -0.12046E-03 1528 0.157E-02 0.899E-03
RMM: 28 -0.107553924364E+04 -0.10870E-03 -0.11610E-03 1447 0.152E-02 0.943E-03
RMM: 29 -0.107553935258E+04 -0.10894E-03 -0.11673E-03 1523 0.163E-02 0.995E-03
RMM: 30 -0.107553945939E+04 -0.10680E-03 -0.11419E-03 1510 0.158E-02 0.104E-02
RMM: 31 -0.107553956575E+04 -0.10637E-03 -0.11374E-03 1493 0.155E-02 0.109E-02
RMM: 32 -0.107553966864E+04 -0.10289E-03 -0.10974E-03 1435 0.149E-02 0.114E-02
RMM: 33 -0.107553977101E+04 -0.10237E-03 -0.10974E-03 1487 0.159E-02 0.119E-02
RMM: 34 -0.107553987317E+04 -0.10216E-03 -0.11017E-03 1515 0.164E-02 0.124E-02
RMM: 35 -0.107553997398E+04 -0.10081E-03 -0.10772E-03 1459 0.152E-02 0.129E-02
RMM: 36 -0.107554007310E+04 -0.99120E-04 -0.10687E-03 1484 0.157E-02 0.133E-02
RMM: 37 -0.107554017091E+04 -0.97805E-04 -0.10481E-03 1433 0.155E-02 0.138E-02
RMM: 38 -0.107554026749E+04 -0.96584E-04 -0.10380E-03 1441 0.156E-02 0.143E-02
RMM: 39 -0.107554036444E+04 -0.96949E-04 -0.10427E-03 1480 0.155E-02 0.148E-02
RMM: 40 -0.107554045863E+04 -0.94184E-04 -0.10059E-03 1430 0.145E-02 0.152E-02
RMM: 41 -0.107554055143E+04 -0.92805E-04 -0.99580E-04 1399 0.149E-02
530 T= 694. E= -.10763897E+04 F= -.10755406E+04 E0= -.10755023E+04 EK= 0.13915E+02 SP= -.15E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 670 0.8802
Information: wavefunction orthogonal band 672 0.8968
Information: wavefunction orthogonal band 675 0.8934
Information: wavefunction orthogonal band 681 0.8954
Information: wavefunction orthogonal band 682 0.8904
Information: wavefunction orthogonal band 684 0.8972
Information: wavefunction orthogonal band 688 0.8991
Information: wavefunction orthogonal band 699 0.8994
Information: wavefunction orthogonal band 682 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107560320913E+04 -0.62751E-01 -0.11160E+00 3407 0.113E+00 0.318E-01
RMM: 2 -0.107560872373E+04 -0.55146E-02 -0.85766E-02 4207 0.328E-01 0.235E-01
RMM: 3 -0.107560981164E+04 -0.10879E-02 -0.18399E-02 4282 0.116E-01 0.177E-01
RMM: 4 -0.107561002138E+04 -0.20974E-03 -0.63863E-03 3762 0.532E-02 0.104E-01
RMM: 5 -0.107561008066E+04 -0.59285E-04 -0.35061E-03 3176 0.300E-02 0.394E-02
RMM: 6 -0.107561025303E+04 -0.17236E-03 -0.21525E-03 2372 0.165E-02 0.229E-02
RMM: 7 -0.107561046236E+04 -0.20934E-03 -0.22017E-03 2115 0.121E-02 0.116E-02
RMM: 8 -0.107561063167E+04 -0.16931E-03 -0.17609E-03 1975 0.954E-03 0.643E-03
RMM: 9 -0.107561081335E+04 -0.18167E-03 -0.18439E-03 1897 0.996E-03 0.362E-03
RMM: 10 -0.107561097662E+04 -0.16328E-03 -0.16875E-03 2054 0.134E-02 0.243E-03
RMM: 11 -0.107561114150E+04 -0.16488E-03 -0.16913E-03 1817 0.109E-02 0.218E-03
RMM: 12 -0.107561128871E+04 -0.14721E-03 -0.15396E-03 1775 0.133E-02 0.233E-03
RMM: 13 -0.107561144187E+04 -0.15316E-03 -0.16006E-03 1531 0.138E-02 0.323E-03
RMM: 14 -0.107561158243E+04 -0.14056E-03 -0.14704E-03 1517 0.151E-02 0.343E-03
RMM: 15 -0.107561173003E+04 -0.14760E-03 -0.15430E-03 1557 0.151E-02 0.379E-03
RMM: 16 -0.107561186300E+04 -0.13297E-03 -0.13980E-03 1541 0.141E-02 0.405E-03
RMM: 17 -0.107561199901E+04 -0.13601E-03 -0.14214E-03 1512 0.135E-02 0.415E-03
RMM: 18 -0.107561212453E+04 -0.12552E-03 -0.13253E-03 1510 0.144E-02 0.439E-03
RMM: 19 -0.107561225111E+04 -0.12658E-03 -0.13306E-03 1454 0.138E-02 0.509E-03
RMM: 20 -0.107561237000E+04 -0.11889E-03 -0.12559E-03 1477 0.141E-02 0.591E-03
RMM: 21 -0.107561248801E+04 -0.11801E-03 -0.12450E-03 1457 0.138E-02 0.651E-03
RMM: 22 -0.107561259920E+04 -0.11119E-03 -0.11857E-03 1475 0.148E-02 0.722E-03
RMM: 23 -0.107561271136E+04 -0.11216E-03 -0.12001E-03 1500 0.157E-02 0.791E-03
RMM: 24 -0.107561281761E+04 -0.10625E-03 -0.11360E-03 1507 0.152E-02 0.857E-03
RMM: 25 -0.107561292240E+04 -0.10479E-03 -0.11215E-03 1458 0.149E-02 0.923E-03
RMM: 26 -0.107561302284E+04 -0.10044E-03 -0.10761E-03 1475 0.155E-02 0.987E-03
RMM: 27 -0.107561312236E+04 -0.99521E-04 -0.10680E-03 1470 0.153E-02 0.105E-02
RMM: 28 -0.107561321795E+04 -0.95590E-04 -0.10284E-03 1454 0.151E-02 0.111E-02
RMM: 29 -0.107561331168E+04 -0.93724E-04 -0.10103E-03 1436 0.151E-02 0.118E-02
RMM: 30 -0.107561340436E+04 -0.92680E-04 -0.10136E-03 1494 0.160E-02 0.124E-02
RMM: 31 -0.107561349293E+04 -0.88577E-04 -0.96956E-04 1384 0.145E-02
531 T= 704. E= -.10764001E+04 F= -.10756135E+04 E0= -.10755737E+04 EK= 0.14113E+02 SP= -.15E+02 SK= 0.27E-01
Information: wavefunction orthogonal band 656 0.8296
Information: wavefunction orthogonal band 657 0.8663
Information: wavefunction orthogonal band 658 0.8472
Information: wavefunction orthogonal band 659 0.8325
Information: wavefunction orthogonal band 660 0.8568
Information: wavefunction orthogonal band 661 0.8745
Information: wavefunction orthogonal band 662 0.8761
Information: wavefunction orthogonal band 663 0.8488
Information: wavefunction orthogonal band 664 0.8808
Information: wavefunction orthogonal band 665 0.8389
Information: wavefunction orthogonal band 666 0.8662
Information: wavefunction orthogonal band 667 0.8704
Information: wavefunction orthogonal band 668 0.8760
Information: wavefunction orthogonal band 669 0.8840
Information: wavefunction orthogonal band 670 0.8681
Information: wavefunction orthogonal band 671 0.8870
Information: wavefunction orthogonal band 672 0.8817
Information: wavefunction orthogonal band 673 0.8794
Information: wavefunction orthogonal band 674 0.8610
Information: wavefunction orthogonal band 675 0.8955
Information: wavefunction orthogonal band 676 0.8984
Information: wavefunction orthogonal band 677 0.8970
Information: wavefunction orthogonal band 678 0.8720
Information: wavefunction orthogonal band 679 0.8842
Information: wavefunction orthogonal band 680 0.8938
Information: wavefunction orthogonal band 686 0.8944
Information: wavefunction orthogonal band 687 0.8908
Information: wavefunction orthogonal band 654 0.8891
Information: wavefunction orthogonal band 655 0.8861
Information: wavefunction orthogonal band 656 0.8860
Information: wavefunction orthogonal band 657 0.8967
Information: wavefunction orthogonal band 658 0.8686
Information: wavefunction orthogonal band 659 0.8913
Information: wavefunction orthogonal band 663 0.8970
Information: wavefunction orthogonal band 664 0.8865
Information: wavefunction orthogonal band 665 0.8744
Information: wavefunction orthogonal band 668 0.8968
Information: wavefunction orthogonal band 671 0.8837
Information: wavefunction orthogonal band 674 0.8946
Information: wavefunction orthogonal band 675 0.8999
Information: wavefunction orthogonal band 676 0.8811
Information: wavefunction orthogonal band 677 0.8839
Information: wavefunction orthogonal band 679 0.8907
Information: wavefunction orthogonal band 680 0.8969
Information: wavefunction orthogonal band 681 0.8921
Information: wavefunction orthogonal band 682 0.8911
Information: wavefunction orthogonal band 694 0.8971
Information: wavefunction orthogonal band 707 0.8857
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107586875342E+04 -0.25535E+00 -0.12831E+00 3372 0.117E+00 0.363E-01
RMM: 2 -0.107587453812E+04 -0.57847E-02 -0.94939E-02 4222 0.336E-01 0.273E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 3 -0.107587580932E+04 -0.12712E-02 -0.22165E-02 4283 0.122E-01 0.213E-01
RMM: 4 -0.107587589385E+04 -0.84535E-04 -0.75885E-03 3729 0.556E-02 0.121E-01
RMM: 5 -0.107587604239E+04 -0.14854E-03 -0.42525E-03 3178 0.317E-02 0.419E-02
RMM: 6 -0.107587629617E+04 -0.25378E-03 -0.29086E-03 2586 0.179E-02 0.282E-02
RMM: 7 -0.107587653872E+04 -0.24255E-03 -0.27127E-03 2090 0.123E-02 0.165E-02
RMM: 8 -0.107587677636E+04 -0.23764E-03 -0.24406E-03 2064 0.111E-02 0.607E-03
RMM: 9 -0.107587701683E+04 -0.24046E-03 -0.24237E-03 1925 0.998E-03 0.431E-03
RMM: 10 -0.107587723897E+04 -0.22215E-03 -0.22549E-03 1962 0.122E-02 0.232E-03
RMM: 11 -0.107587746441E+04 -0.22544E-03 -0.23129E-03 2155 0.143E-02 0.216E-03
RMM: 12 -0.107587767086E+04 -0.20645E-03 -0.21187E-03 1820 0.119E-02 0.228E-03
RMM: 13 -0.107587787785E+04 -0.20699E-03 -0.21249E-03 1548 0.126E-02 0.318E-03
RMM: 14 -0.107587807308E+04 -0.19523E-03 -0.20243E-03 1564 0.155E-02 0.464E-03
RMM: 15 -0.107587827267E+04 -0.19959E-03 -0.20730E-03 1601 0.162E-02 0.554E-03
RMM: 16 -0.107587846099E+04 -0.18833E-03 -0.19514E-03 1568 0.149E-02 0.675E-03
RMM: 17 -0.107587864908E+04 -0.18808E-03 -0.19487E-03 1521 0.150E-02 0.780E-03
RMM: 18 -0.107587882824E+04 -0.17916E-03 -0.18619E-03 1527 0.162E-02 0.883E-03
RMM: 19 -0.107587901035E+04 -0.18212E-03 -0.19016E-03 1576 0.162E-02 0.986E-03
RMM: 20 -0.107587918217E+04 -0.17181E-03 -0.17789E-03 1456 0.141E-02 0.109E-02
RMM: 21 -0.107587935561E+04 -0.17345E-03 -0.18098E-03 1561 0.157E-02 0.119E-02
RMM: 22 -0.107587952089E+04 -0.16528E-03 -0.17219E-03 1465 0.149E-02 0.129E-02
RMM: 23 -0.107587968617E+04 -0.16528E-03 -0.17241E-03 1499 0.157E-02 0.139E-02
RMM: 24 -0.107587984609E+04 -0.15992E-03 -0.16744E-03 1528 0.160E-02 0.149E-02
RMM: 25 -0.107588000528E+04 -0.15919E-03 -0.16658E-03 1492 0.158E-02 0.158E-02
RMM: 26 -0.107588015869E+04 -0.15341E-03 -0.16056E-03 1491 0.158E-02 0.168E-02
RMM: 27 -0.107588031369E+04 -0.15501E-03 -0.16258E-03 1519 0.163E-02 0.177E-02
RMM: 28 -0.107588046179E+04 -0.14810E-03 -0.15530E-03 1470 0.153E-02 0.186E-02
RMM: 29 -0.107588060921E+04 -0.14741E-03 -0.15481E-03 1470 0.155E-02 0.195E-02
RMM: 30 -0.107588075267E+04 -0.14346E-03 -0.15046E-03 1476 0.156E-02 0.204E-02
RMM: 31 -0.107588089474E+04 -0.14207E-03 -0.14926E-03 1449 0.157E-02 0.212E-02
RMM: 32 -0.107588103403E+04 -0.13929E-03 -0.14692E-03 1499 0.162E-02 0.221E-02
RMM: 33 -0.107588117199E+04 -0.13796E-03 -0.14523E-03 1460 0.154E-02 0.230E-02
RMM: 34 -0.107588130572E+04 -0.13373E-03 -0.14060E-03 1442 0.150E-02 0.238E-02
RMM: 35 -0.107588143942E+04 -0.13370E-03 -0.14101E-03 1455 0.155E-02 0.247E-02
RMM: 36 -0.107588156804E+04 -0.12863E-03 -0.13572E-03 1412 0.151E-02 0.255E-02
RMM: 37 -0.107588169710E+04 -0.12905E-03 -0.13662E-03 1459 0.162E-02 0.263E-02
RMM: 38 -0.107588182329E+04 -0.12620E-03 -0.13393E-03 1471 0.160E-02 0.271E-02
RMM: 39 -0.107588194826E+04 -0.12497E-03 -0.13196E-03 1428 0.151E-02 0.279E-02
RMM: 40 -0.107588206923E+04 -0.12097E-03 -0.12782E-03 1416 0.153E-02 0.287E-02
RMM: 41 -0.107588219034E+04 -0.12111E-03 -0.12847E-03 1458 0.159E-02 0.295E-02
RMM: 42 -0.107588230871E+04 -0.11838E-03 -0.12580E-03 1443 0.159E-02 0.302E-02
RMM: 43 -0.107588242526E+04 -0.11655E-03 -0.12383E-03 1416 0.156E-02 0.310E-02
RMM: 44 -0.107588254103E+04 -0.11577E-03 -0.12322E-03 1427 0.161E-02 0.317E-02
RMM: 45 -0.107588265471E+04 -0.11368E-03 -0.12077E-03 1446 0.153E-02 0.325E-02
RMM: 46 -0.107588276509E+04 -0.11039E-03 -0.11730E-03 1390 0.150E-02 0.332E-02
RMM: 47 -0.107588287798E+04 -0.11289E-03 -0.11949E-03 1464 0.160E-02 0.341E-02
RMM: 48 -0.107588298395E+04 -0.10597E-03 -0.11315E-03 1366 0.142E-02 0.347E-02
RMM: 49 -0.107588309174E+04 -0.10779E-03 -0.11393E-03 1414 0.154E-02 0.355E-02
RMM: 50 -0.107588319682E+04 -0.10507E-03 -0.11196E-03 1383 0.152E-02 0.362E-02
RMM: 51 -0.107588330137E+04 -0.10455E-03 -0.11212E-03 1433 0.154E-02 0.370E-02
RMM: 52 -0.107588340246E+04 -0.10109E-03 -0.10704E-03 1351 0.142E-02 0.376E-02
RMM: 53 -0.107588350913E+04 -0.10667E-03 -0.10855E-03 1484 0.154E-02 0.390E-02
RMM: 54 -0.107588362123E+04 -0.11210E-03 -0.10694E-03 1603 0.147E-02 0.414E-02
RMM: 55 -0.107588372343E+04 -0.10220E-03 -0.10487E-03 1511 0.144E-02 0.428E-02
RMM: 56 -0.107588381939E+04 -0.95964E-04 -0.10392E-03 1467 0.150E-02 0.434E-02
RMM: 57 -0.107588388736E+04 -0.67966E-04 -0.10050E-03 1507 0.149E-02 0.407E-02
RMM: 58 -0.107588397826E+04 -0.90902E-04 -0.10078E-03 1506 0.152E-02 0.410E-02
RMM: 59 -0.107588406834E+04 -0.90079E-04 -0.98370E-04 1497 0.149E-02
532 T= 724. E= -.10764204E+04 F= -.10758841E+04 E0= -.10758443E+04 EK= 0.14501E+02 SP= -.15E+02 SK= 0.25E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107606869666E+04 -0.18472E+00 -0.14474E+00 3379 0.124E+00 0.373E-01
RMM: 2 -0.107607454123E+04 -0.58446E-02 -0.10157E-01 4224 0.350E-01 0.275E-01
RMM: 3 -0.107607574674E+04 -0.12055E-02 -0.22393E-02 4310 0.124E-01 0.217E-01
RMM: 4 -0.107607577646E+04 -0.29719E-04 -0.72123E-03 3805 0.571E-02 0.134E-01
RMM: 5 -0.107607580788E+04 -0.31420E-04 -0.41194E-03 3194 0.351E-02 0.496E-02
RMM: 6 -0.107607596920E+04 -0.16132E-03 -0.22645E-03 2564 0.184E-02 0.299E-02
RMM: 7 -0.107607617682E+04 -0.20762E-03 -0.22138E-03 2310 0.137E-02 0.128E-02
RMM: 8 -0.107607635536E+04 -0.17854E-03 -0.18577E-03 2015 0.972E-03 0.829E-03
RMM: 9 -0.107607653579E+04 -0.18043E-03 -0.18456E-03 1926 0.977E-03 0.519E-03
RMM: 10 -0.107607671201E+04 -0.17622E-03 -0.18010E-03 2101 0.127E-02 0.320E-03
RMM: 11 -0.107607688201E+04 -0.16999E-03 -0.17381E-03 1860 0.105E-02 0.211E-03
RMM: 12 -0.107607704492E+04 -0.16291E-03 -0.16895E-03 1847 0.128E-02 0.218E-03
RMM: 13 -0.107607720711E+04 -0.16219E-03 -0.16880E-03 1516 0.134E-02 0.315E-03
RMM: 14 -0.107607736736E+04 -0.16025E-03 -0.16764E-03 1603 0.159E-02 0.386E-03
RMM: 15 -0.107607752669E+04 -0.15934E-03 -0.16537E-03 1496 0.140E-02 0.446E-03
RMM: 16 -0.107607767991E+04 -0.15322E-03 -0.15990E-03 1523 0.141E-02 0.527E-03
RMM: 17 -0.107607783246E+04 -0.15255E-03 -0.15803E-03 1465 0.134E-02 0.585E-03
RMM: 18 -0.107607797866E+04 -0.14620E-03 -0.15207E-03 1452 0.142E-02 0.637E-03
RMM: 19 -0.107607812678E+04 -0.14812E-03 -0.15620E-03 1569 0.163E-02 0.700E-03
RMM: 20 -0.107607826956E+04 -0.14278E-03 -0.14907E-03 1459 0.141E-02 0.758E-03
RMM: 21 -0.107607841135E+04 -0.14179E-03 -0.14860E-03 1477 0.145E-02 0.817E-03
RMM: 22 -0.107607854881E+04 -0.13746E-03 -0.14363E-03 1436 0.143E-02 0.895E-03
RMM: 23 -0.107607868553E+04 -0.13672E-03 -0.14374E-03 1502 0.151E-02 0.942E-03
RMM: 24 -0.107607881955E+04 -0.13402E-03 -0.14092E-03 1475 0.149E-02 0.101E-02
RMM: 25 -0.107607895141E+04 -0.13186E-03 -0.13843E-03 1440 0.144E-02 0.108E-02
RMM: 26 -0.107607907999E+04 -0.12858E-03 -0.13555E-03 1436 0.148E-02 0.115E-02
RMM: 27 -0.107607920727E+04 -0.12729E-03 -0.13425E-03 1437 0.150E-02 0.121E-02
RMM: 28 -0.107607933354E+04 -0.12627E-03 -0.13398E-03 1507 0.159E-02 0.128E-02
RMM: 29 -0.107607945629E+04 -0.12275E-03 -0.12914E-03 1409 0.141E-02 0.135E-02
RMM: 30 -0.107607957659E+04 -0.12030E-03 -0.12741E-03 1427 0.154E-02 0.142E-02
RMM: 31 -0.107607969695E+04 -0.12035E-03 -0.12809E-03 1496 0.163E-02 0.148E-02
RMM: 32 -0.107607981423E+04 -0.11728E-03 -0.12459E-03 1434 0.153E-02 0.155E-02
RMM: 33 -0.107607993039E+04 -0.11616E-03 -0.12306E-03 1436 0.150E-02 0.162E-02
RMM: 34 -0.107608004369E+04 -0.11331E-03 -0.12047E-03 1458 0.153E-02 0.168E-02
RMM: 35 -0.107608015581E+04 -0.11211E-03 -0.11904E-03 1428 0.150E-02 0.175E-02
RMM: 36 -0.107608026658E+04 -0.11077E-03 -0.11802E-03 1434 0.152E-02 0.181E-02
RMM: 37 -0.107608037522E+04 -0.10865E-03 -0.11603E-03 1437 0.152E-02 0.187E-02
RMM: 38 -0.107608048198E+04 -0.10675E-03 -0.11377E-03 1418 0.151E-02 0.194E-02
RMM: 39 -0.107608058749E+04 -0.10552E-03 -0.11404E-03 1465 0.158E-02 0.199E-02
RMM: 40 -0.107608069037E+04 -0.10288E-03 -0.10952E-03 1386 0.146E-02 0.206E-02
RMM: 41 -0.107608079252E+04 -0.10215E-03 -0.10960E-03 1433 0.155E-02 0.212E-02
RMM: 42 -0.107608089294E+04 -0.10042E-03 -0.10758E-03 1426 0.151E-02 0.218E-02
RMM: 43 -0.107608099184E+04 -0.98906E-04 -0.10575E-03 1420 0.149E-02 0.224E-02
RMM: 44 -0.107608108913E+04 -0.97282E-04 -0.10425E-03 1396 0.151E-02 0.230E-02
RMM: 45 -0.107608118472E+04 -0.95589E-04 -0.10264E-03 1405 0.148E-02 0.236E-02
RMM: 46 -0.107608127847E+04 -0.93755E-04 -0.10042E-03 1398 0.147E-02 0.241E-02
RMM: 47 -0.107608137120E+04 -0.92734E-04 -0.99340E-04 1416 0.150E-02
533 T= 739. E= -.10764369E+04 F= -.10760814E+04 E0= -.10760421E+04 EK= 0.14813E+02 SP= -.15E+02 SK= 0.20E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107595948857E+04 0.12179E+00 -0.14394E+00 3361 0.126E+00 0.341E-01
RMM: 2 -0.107596580672E+04 -0.63181E-02 -0.94779E-02 4189 0.356E-01 0.250E-01
RMM: 3 -0.107596691223E+04 -0.11055E-02 -0.19021E-02 4250 0.125E-01 0.192E-01
RMM: 4 -0.107596699373E+04 -0.81506E-04 -0.65315E-03 3786 0.562E-02 0.118E-01
RMM: 5 -0.107596700548E+04 -0.11746E-04 -0.33885E-03 3179 0.326E-02 0.419E-02
RMM: 6 -0.107596714787E+04 -0.14240E-03 -0.18898E-03 2438 0.172E-02 0.254E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107596732316E+04 -0.17529E-03 -0.18550E-03 2223 0.127E-02 0.111E-02
RMM: 8 -0.107596746562E+04 -0.14246E-03 -0.14839E-03 1966 0.928E-03 0.723E-03
RMM: 9 -0.107596761414E+04 -0.14852E-03 -0.15184E-03 1899 0.917E-03 0.456E-03
RMM: 10 -0.107596775091E+04 -0.13676E-03 -0.14028E-03 2052 0.119E-02 0.271E-03
RMM: 11 -0.107596788485E+04 -0.13395E-03 -0.13755E-03 1815 0.100E-02 0.178E-03
RMM: 12 -0.107596800756E+04 -0.12271E-03 -0.12864E-03 1766 0.129E-02 0.180E-03
RMM: 13 -0.107596813105E+04 -0.12349E-03 -0.13011E-03 1487 0.134E-02 0.239E-03
RMM: 14 -0.107596824712E+04 -0.11607E-03 -0.12353E-03 1544 0.153E-02 0.303E-03
RMM: 15 -0.107596836395E+04 -0.11683E-03 -0.12365E-03 1469 0.140E-02 0.363E-03
RMM: 16 -0.107596847246E+04 -0.10851E-03 -0.11673E-03 1516 0.146E-02 0.426E-03
RMM: 17 -0.107596858199E+04 -0.10953E-03 -0.11533E-03 1429 0.140E-02 0.493E-03
RMM: 18 -0.107596868473E+04 -0.10274E-03 -0.10900E-03 1433 0.145E-02 0.553E-03
RMM: 19 -0.107596878764E+04 -0.10291E-03 -0.10983E-03 1461 0.149E-02 0.618E-03
RMM: 20 -0.107596888521E+04 -0.97570E-04 -0.10419E-03 1430 0.145E-02 0.679E-03
RMM: 21 -0.107596898162E+04 -0.96412E-04 -0.10306E-03 1411 0.145E-02 0.740E-03
RMM: 22 -0.107596907462E+04 -0.93003E-04 -0.10037E-03 1453 0.151E-02 0.800E-03
RMM: 23 -0.107596916556E+04 -0.90936E-04 -0.97474E-04 1442 0.147E-02
534 T= 740. E= -.10764232E+04 F= -.10759692E+04 E0= -.10759295E+04 EK= 0.14828E+02 SP= -.15E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 656 0.8907
Information: wavefunction orthogonal band 654 0.8844
Information: wavefunction orthogonal band 656 0.8948
Information: wavefunction orthogonal band 657 0.8926
Information: wavefunction orthogonal band 660 0.8971
Information: wavefunction orthogonal band 662 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107569664840E+04 0.27243E+00 -0.16575E+00 3389 0.132E+00 0.415E-01
RMM: 2 -0.107570279323E+04 -0.61448E-02 -0.10362E-01 4170 0.368E-01 0.296E-01
RMM: 3 -0.107570355642E+04 -0.76319E-03 -0.22098E-02 4164 0.131E-01 0.152E-01
RMM: 4 -0.107570392892E+04 -0.37250E-03 -0.62549E-03 3796 0.579E-02 0.748E-02
RMM: 5 -0.107570409163E+04 -0.16272E-03 -0.29147E-03 2956 0.264E-02 0.520E-02
RMM: 6 -0.107570419214E+04 -0.10051E-03 -0.19239E-03 2428 0.182E-02 0.191E-02
RMM: 7 -0.107570437938E+04 -0.18724E-03 -0.19464E-03 2145 0.136E-02 0.898E-03
RMM: 8 -0.107570454200E+04 -0.16262E-03 -0.16464E-03 1986 0.109E-02 0.593E-03
RMM: 9 -0.107570470932E+04 -0.16732E-03 -0.17011E-03 1928 0.117E-02 0.388E-03
RMM: 10 -0.107570486932E+04 -0.16000E-03 -0.16776E-03 2274 0.165E-02 0.253E-03
RMM: 11 -0.107570502775E+04 -0.15843E-03 -0.16345E-03 1927 0.117E-02 0.205E-03
RMM: 12 -0.107570517790E+04 -0.15015E-03 -0.15572E-03 1896 0.135E-02 0.185E-03
RMM: 13 -0.107570532871E+04 -0.15082E-03 -0.15696E-03 1680 0.144E-02 0.185E-03
RMM: 14 -0.107570547649E+04 -0.14778E-03 -0.15585E-03 1682 0.166E-02 0.213E-03
RMM: 15 -0.107570562738E+04 -0.15089E-03 -0.15792E-03 1593 0.150E-02 0.317E-03
RMM: 16 -0.107570577223E+04 -0.14485E-03 -0.15077E-03 1558 0.137E-02 0.326E-03
RMM: 17 -0.107570591579E+04 -0.14355E-03 -0.14952E-03 1660 0.139E-02 0.266E-03
RMM: 18 -0.107570605727E+04 -0.14148E-03 -0.14888E-03 1593 0.149E-02 0.284E-03
RMM: 19 -0.107570619846E+04 -0.14119E-03 -0.14813E-03 1550 0.140E-02 0.334E-03
RMM: 20 -0.107570633444E+04 -0.13597E-03 -0.14237E-03 1467 0.134E-02 0.391E-03
RMM: 21 -0.107570646901E+04 -0.13457E-03 -0.14192E-03 1514 0.149E-02 0.471E-03
RMM: 22 -0.107570660201E+04 -0.13300E-03 -0.14094E-03 1508 0.155E-02 0.543E-03
RMM: 23 -0.107570673435E+04 -0.13234E-03 -0.13938E-03 1516 0.150E-02 0.618E-03
RMM: 24 -0.107570686362E+04 -0.12927E-03 -0.13603E-03 1457 0.148E-02 0.690E-03
RMM: 25 -0.107570699183E+04 -0.12821E-03 -0.13554E-03 1486 0.156E-02 0.759E-03
RMM: 26 -0.107570711957E+04 -0.12774E-03 -0.13551E-03 1513 0.157E-02 0.831E-03
RMM: 27 -0.107570724380E+04 -0.12423E-03 -0.13075E-03 1426 0.145E-02 0.902E-03
RMM: 28 -0.107570736693E+04 -0.12313E-03 -0.13042E-03 1463 0.158E-02 0.973E-03
RMM: 29 -0.107570749037E+04 -0.12344E-03 -0.13104E-03 1491 0.158E-02 0.105E-02
RMM: 30 -0.107570760938E+04 -0.11901E-03 -0.12579E-03 1413 0.144E-02 0.112E-02
RMM: 31 -0.107570772721E+04 -0.11784E-03 -0.12463E-03 1414 0.153E-02 0.119E-02
RMM: 32 -0.107570784474E+04 -0.11752E-03 -0.12545E-03 1493 0.165E-02 0.126E-02
RMM: 33 -0.107570795974E+04 -0.11500E-03 -0.12235E-03 1434 0.152E-02 0.133E-02
RMM: 34 -0.107570807326E+04 -0.11352E-03 -0.12025E-03 1435 0.152E-02 0.140E-02
RMM: 35 -0.107570818688E+04 -0.11362E-03 -0.12096E-03 1488 0.159E-02 0.146E-02
RMM: 36 -0.107570829770E+04 -0.11081E-03 -0.11795E-03 1430 0.150E-02 0.153E-02
RMM: 37 -0.107570840735E+04 -0.10966E-03 -0.11681E-03 1437 0.150E-02 0.159E-02
RMM: 38 -0.107570851615E+04 -0.10880E-03 -0.11557E-03 1438 0.152E-02 0.166E-02
RMM: 39 -0.107570862224E+04 -0.10608E-03 -0.11291E-03 1383 0.148E-02 0.172E-02
RMM: 40 -0.107570872801E+04 -0.10578E-03 -0.11328E-03 1462 0.156E-02 0.179E-02
RMM: 41 -0.107570883164E+04 -0.10363E-03 -0.11027E-03 1392 0.148E-02 0.186E-02
RMM: 42 -0.107570893376E+04 -0.10212E-03 -0.10942E-03 1421 0.154E-02 0.192E-02
RMM: 43 -0.107570903504E+04 -0.10128E-03 -0.10832E-03 1413 0.156E-02 0.199E-02
RMM: 44 -0.107570913543E+04 -0.10039E-03 -0.10723E-03 1399 0.154E-02 0.205E-02
RMM: 45 -0.107570923429E+04 -0.98859E-04 -0.10584E-03 1409 0.151E-02 0.212E-02
RMM: 46 -0.107570933270E+04 -0.98408E-04 -0.10540E-03 1407 0.151E-02 0.218E-02
RMM: 47 -0.107570942870E+04 -0.96003E-04 -0.10297E-03 1389 0.145E-02 0.224E-02
RMM: 48 -0.107570952415E+04 -0.95447E-04 -0.10291E-03 1401 0.151E-02 0.230E-02
RMM: 49 -0.107570961712E+04 -0.92975E-04 -0.99349E-04 1349 0.145E-02
535 T= 733. E= -.10763942E+04 F= -.10757096E+04 E0= -.10756695E+04 EK= 0.14691E+02 SP= -.15E+02 SK= 0.97E-02
Information: wavefunction orthogonal band 656 0.8990
Information: wavefunction orthogonal band 658 0.8941
Information: wavefunction orthogonal band 654 0.8968
Information: wavefunction orthogonal band 655 0.8924
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107560979858E+04 0.99726E-01 -0.13538E+00 3395 0.123E+00 0.363E-01
RMM: 2 -0.107561624730E+04 -0.64487E-02 -0.94982E-02 4167 0.346E-01 0.268E-01
RMM: 3 -0.107561751991E+04 -0.12726E-02 -0.20330E-02 4216 0.124E-01 0.186E-01
RMM: 4 -0.107561802103E+04 -0.50112E-03 -0.75795E-03 3746 0.581E-02 0.107E-01
RMM: 5 -0.107561793862E+04 0.82411E-04 -0.34498E-03 3189 0.301E-02 0.455E-02
RMM: 6 -0.107561811246E+04 -0.17384E-03 -0.24208E-03 2404 0.175E-02 0.247E-02
RMM: 7 -0.107561833546E+04 -0.22300E-03 -0.23316E-03 2237 0.137E-02 0.138E-02
RMM: 8 -0.107561853310E+04 -0.19764E-03 -0.20703E-03 1988 0.999E-03 0.677E-03
RMM: 9 -0.107561873572E+04 -0.20262E-03 -0.20416E-03 1917 0.114E-02 0.393E-03
RMM: 10 -0.107561893945E+04 -0.20374E-03 -0.20963E-03 2207 0.160E-02 0.280E-03
RMM: 11 -0.107561913345E+04 -0.19400E-03 -0.19683E-03 1832 0.105E-02 0.236E-03
RMM: 12 -0.107561932297E+04 -0.18952E-03 -0.19498E-03 1840 0.131E-02 0.233E-03
RMM: 13 -0.107561950796E+04 -0.18499E-03 -0.19146E-03 1540 0.136E-02 0.307E-03
RMM: 14 -0.107561969327E+04 -0.18531E-03 -0.19222E-03 1582 0.162E-02 0.436E-03
RMM: 15 -0.107561987715E+04 -0.18388E-03 -0.18962E-03 1492 0.142E-02 0.563E-03
RMM: 16 -0.107562005484E+04 -0.17769E-03 -0.18346E-03 1428 0.126E-02 0.613E-03
RMM: 17 -0.107562022914E+04 -0.17430E-03 -0.17884E-03 1384 0.130E-02 0.804E-03
RMM: 18 -0.107562039906E+04 -0.16992E-03 -0.17925E-03 1612 0.156E-02 0.678E-03
RMM: 19 -0.107562056779E+04 -0.16873E-03 -0.17739E-03 1727 0.152E-02 0.609E-03
RMM: 20 -0.107562073491E+04 -0.16711E-03 -0.17410E-03 1533 0.143E-02 0.661E-03
RMM: 21 -0.107562089862E+04 -0.16372E-03 -0.17013E-03 1506 0.139E-02 0.768E-03
RMM: 22 -0.107562105851E+04 -0.15989E-03 -0.16643E-03 1439 0.139E-02 0.848E-03
RMM: 23 -0.107562121698E+04 -0.15847E-03 -0.16613E-03 1519 0.154E-02 0.937E-03
RMM: 24 -0.107562137314E+04 -0.15616E-03 -0.16361E-03 1548 0.146E-02 0.101E-02
RMM: 25 -0.107562152451E+04 -0.15137E-03 -0.15798E-03 1434 0.135E-02 0.110E-02
RMM: 26 -0.107562167348E+04 -0.14897E-03 -0.15582E-03 1459 0.150E-02 0.120E-02
RMM: 27 -0.107562182203E+04 -0.14854E-03 -0.15625E-03 1490 0.157E-02 0.130E-02
RMM: 28 -0.107562196746E+04 -0.14544E-03 -0.15224E-03 1430 0.146E-02 0.139E-02
RMM: 29 -0.107562210929E+04 -0.14183E-03 -0.14884E-03 1434 0.145E-02 0.148E-02
RMM: 30 -0.107562224925E+04 -0.13996E-03 -0.14729E-03 1471 0.153E-02 0.157E-02
RMM: 31 -0.107562238710E+04 -0.13785E-03 -0.14537E-03 1456 0.151E-02 0.166E-02
RMM: 32 -0.107562252156E+04 -0.13446E-03 -0.14105E-03 1418 0.147E-02 0.176E-02
RMM: 33 -0.107562265472E+04 -0.13316E-03 -0.14079E-03 1451 0.160E-02 0.185E-02
RMM: 34 -0.107562278616E+04 -0.13144E-03 -0.13889E-03 1464 0.157E-02 0.194E-02
RMM: 35 -0.107562291337E+04 -0.12722E-03 -0.13418E-03 1395 0.148E-02 0.203E-02
RMM: 36 -0.107562304047E+04 -0.12710E-03 -0.13456E-03 1478 0.160E-02 0.211E-02
RMM: 37 -0.107562316414E+04 -0.12366E-03 -0.13063E-03 1424 0.152E-02 0.221E-02
RMM: 38 -0.107562328642E+04 -0.12229E-03 -0.12989E-03 1461 0.157E-02 0.229E-02
RMM: 39 -0.107562340594E+04 -0.11951E-03 -0.12650E-03 1445 0.151E-02 0.238E-02
RMM: 40 -0.107562352415E+04 -0.11822E-03 -0.12523E-03 1445 0.154E-02 0.246E-02
RMM: 41 -0.107562363983E+04 -0.11568E-03 -0.12303E-03 1424 0.153E-02 0.254E-02
RMM: 42 -0.107562375481E+04 -0.11498E-03 -0.12191E-03 1443 0.151E-02 0.263E-02
RMM: 43 -0.107562386645E+04 -0.11164E-03 -0.11781E-03 1400 0.144E-02 0.272E-02
RMM: 44 -0.107562397679E+04 -0.11034E-03 -0.11705E-03 1411 0.151E-02 0.281E-02
RMM: 45 -0.107562408560E+04 -0.10880E-03 -0.11511E-03 1394 0.149E-02 0.290E-02
RMM: 46 -0.107562419187E+04 -0.10627E-03 -0.11305E-03 1371 0.150E-02 0.299E-02
RMM: 47 -0.107562429690E+04 -0.10503E-03 -0.11019E-03 1364 0.148E-02 0.310E-02
RMM: 48 -0.107562440047E+04 -0.10357E-03 -0.11065E-03 1424 0.156E-02 0.318E-02
RMM: 49 -0.107562450250E+04 -0.10203E-03 -0.10804E-03 1382 0.147E-02 0.328E-02
RMM: 50 -0.107562460158E+04 -0.99080E-04 -0.10573E-03 1377 0.149E-02 0.336E-02
RMM: 51 -0.107562470008E+04 -0.98504E-04 -0.10546E-03 1407 0.152E-02 0.344E-02
RMM: 52 -0.107562479608E+04 -0.96001E-04 -0.10217E-03 1374 0.142E-02 0.353E-02
RMM: 53 -0.107562489023E+04 -0.94148E-04 -0.10078E-03 1371 0.143E-02 0.361E-02
RMM: 54 -0.107562498217E+04 -0.91942E-04 -0.98312E-04 1371 0.145E-02
536 T= 732. E= -.10764114E+04 F= -.10756250E+04 E0= -.10755826E+04 EK= 0.14667E+02 SP= -.15E+02 SK= 0.65E-02
Information: wavefunction orthogonal band 656 0.8784
Information: wavefunction orthogonal band 657 0.8845
Information: wavefunction orthogonal band 660 0.8885
Information: wavefunction orthogonal band 664 0.8988
Information: wavefunction orthogonal band 665 0.8943
Information: wavefunction orthogonal band 670 0.8996
Information: wavefunction orthogonal band 675 0.8981
Information: wavefunction orthogonal band 762 0.8929
Information: wavefunction orthogonal band 765 0.8951
Information: wavefunction orthogonal band 766 0.8941
Information: wavefunction orthogonal band 769 0.8970
Information: wavefunction orthogonal band 773 0.8905
Information: wavefunction orthogonal band 756 0.8780
Information: wavefunction orthogonal band 764 0.8955
Information: wavefunction orthogonal band 777 0.8732
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107558105843E+04 0.43832E-01 -0.11974E+00 3364 0.117E+00 0.306E-01
RMM: 2 -0.107558718056E+04 -0.61221E-02 -0.81796E-02 4164 0.330E-01 0.220E-01
RMM: 3 -0.107558851847E+04 -0.13379E-02 -0.17697E-02 4199 0.115E-01 0.148E-01
RMM: 4 -0.107558905702E+04 -0.53854E-03 -0.66102E-03 3727 0.523E-02 0.899E-02
RMM: 5 -0.107558908452E+04 -0.27505E-04 -0.34495E-03 3082 0.272E-02 0.343E-02
RMM: 6 -0.107558928708E+04 -0.20256E-03 -0.23300E-03 2287 0.161E-02 0.197E-02
RMM: 7 -0.107558950854E+04 -0.22145E-03 -0.22954E-03 2088 0.125E-02 0.116E-02
RMM: 8 -0.107558969056E+04 -0.18202E-03 -0.18837E-03 2007 0.104E-02 0.526E-03
RMM: 9 -0.107558988090E+04 -0.19034E-03 -0.19216E-03 1861 0.103E-02 0.328E-03
RMM: 10 -0.107559004841E+04 -0.16751E-03 -0.17254E-03 2095 0.140E-02 0.167E-03
RMM: 11 -0.107559021616E+04 -0.16775E-03 -0.17262E-03 2020 0.123E-02 0.183E-03
RMM: 12 -0.107559036117E+04 -0.14501E-03 -0.15118E-03 1772 0.125E-02 0.232E-03
RMM: 13 -0.107559050614E+04 -0.14497E-03 -0.15129E-03 1481 0.135E-02 0.345E-03
RMM: 14 -0.107559063928E+04 -0.13314E-03 -0.14166E-03 1647 0.174E-02 0.387E-03
RMM: 15 -0.107559077261E+04 -0.13333E-03 -0.14020E-03 1448 0.140E-02 0.471E-03
RMM: 16 -0.107559089073E+04 -0.11812E-03 -0.12390E-03 1401 0.131E-02 0.537E-03
RMM: 17 -0.107559100853E+04 -0.11780E-03 -0.12466E-03 1418 0.145E-02 0.612E-03
RMM: 18 -0.107559111648E+04 -0.10795E-03 -0.11614E-03 1529 0.162E-02 0.677E-03
RMM: 19 -0.107559122392E+04 -0.10744E-03 -0.11429E-03 1483 0.142E-02 0.746E-03
RMM: 20 -0.107559132024E+04 -0.96316E-04 -0.10312E-03 1437 0.143E-02 0.810E-03
RMM: 21 -0.107559141556E+04 -0.95319E-04 -0.10181E-03 1413 0.146E-02 0.879E-03
RMM: 22 -0.107559150568E+04 -0.90116E-04 -0.98307E-04 1508 0.164E-02
537 T= 733. E= -.10764127E+04 F= -.10755915E+04 E0= -.10755481E+04 EK= 0.14695E+02 SP= -.16E+02 SK= 0.40E-02
Information: wavefunction orthogonal band 658 0.8920
Information: wavefunction orthogonal band 660 0.8840
Information: wavefunction orthogonal band 663 0.8953
Information: wavefunction orthogonal band 664 0.8895
Information: wavefunction orthogonal band 665 0.8871
Information: wavefunction orthogonal band 669 0.8941
Information: wavefunction orthogonal band 671 0.8928
Information: wavefunction orthogonal band 672 0.8914
Information: wavefunction orthogonal band 673 0.8949
Information: wavefunction orthogonal band 674 0.8852
Information: wavefunction orthogonal band 677 0.8989
Information: wavefunction orthogonal band 679 0.8962
Information: wavefunction orthogonal band 680 0.8894
Information: wavefunction orthogonal band 684 0.8946
Information: wavefunction orthogonal band 688 0.8888
Information: wavefunction orthogonal band 689 0.8995
Information: wavefunction orthogonal band 691 0.8954
Information: wavefunction orthogonal band 692 0.8926
Information: wavefunction orthogonal band 693 0.8989
Information: wavefunction orthogonal band 695 0.8922
Information: wavefunction orthogonal band 696 0.8933
Information: wavefunction orthogonal band 697 0.8980
Information: wavefunction orthogonal band 701 0.8978
Information: wavefunction orthogonal band 703 0.8960
Information: wavefunction orthogonal band 708 0.8897
Information: wavefunction orthogonal band 715 0.8915
Information: wavefunction orthogonal band 759 0.8899
Information: wavefunction orthogonal band 760 0.8800
Information: wavefunction orthogonal band 761 0.8993
Information: wavefunction orthogonal band 762 0.8975
Information: wavefunction orthogonal band 763 0.9000
Information: wavefunction orthogonal band 764 0.8920
Information: wavefunction orthogonal band 765 0.8895
Information: wavefunction orthogonal band 766 0.8846
Information: wavefunction orthogonal band 767 0.8920
Information: wavefunction orthogonal band 768 0.8762
Information: wavefunction orthogonal band 769 0.8900
Information: wavefunction orthogonal band 770 0.8829
Information: wavefunction orthogonal band 771 0.8950
Information: wavefunction orthogonal band 772 0.8982
Information: wavefunction orthogonal band 776 0.8784
Information: wavefunction orthogonal band 656 0.8657
Information: wavefunction orthogonal band 657 0.8762
Information: wavefunction orthogonal band 658 0.8743
Information: wavefunction orthogonal band 659 0.8737
Information: wavefunction orthogonal band 660 0.8918
Information: wavefunction orthogonal band 661 0.8838
Information: wavefunction orthogonal band 662 0.8770
Information: wavefunction orthogonal band 663 0.8793
Information: wavefunction orthogonal band 664 0.8900
Information: wavefunction orthogonal band 665 0.8869
Information: wavefunction orthogonal band 666 0.8782
Information: wavefunction orthogonal band 667 0.8803
Information: wavefunction orthogonal band 668 0.8834
Information: wavefunction orthogonal band 669 0.8883
Information: wavefunction orthogonal band 670 0.8815
Information: wavefunction orthogonal band 671 0.8948
Information: wavefunction orthogonal band 672 0.8903
Information: wavefunction orthogonal band 673 0.8871
Information: wavefunction orthogonal band 674 0.8816
Information: wavefunction orthogonal band 675 0.8887
Information: wavefunction orthogonal band 676 0.8928
Information: wavefunction orthogonal band 677 0.8986
Information: wavefunction orthogonal band 678 0.8985
Information: wavefunction orthogonal band 680 0.8902
Information: wavefunction orthogonal band 681 0.8957
Information: wavefunction orthogonal band 682 0.8972
Information: wavefunction orthogonal band 690 0.8978
Information: wavefunction orthogonal band 693 0.8961
Information: wavefunction orthogonal band 694 0.8992
Information: wavefunction orthogonal band 695 0.8994
Information: wavefunction orthogonal band 697 0.8931
Information: wavefunction orthogonal band 736 0.8971
Information: wavefunction orthogonal band 745 0.8943
Information: wavefunction orthogonal band 749 0.8906
Information: wavefunction orthogonal band 754 0.8952
Information: wavefunction orthogonal band 755 0.8845
Information: wavefunction orthogonal band 758 0.8945
Information: wavefunction orthogonal band 759 0.8881
Information: wavefunction orthogonal band 760 0.8923
Information: wavefunction orthogonal band 762 0.8900
Information: wavefunction orthogonal band 763 0.8965
Information: wavefunction orthogonal band 764 0.8819
Information: wavefunction orthogonal band 766 0.8947
Information: wavefunction orthogonal band 767 0.8912
Information: wavefunction orthogonal band 768 0.8979
Information: wavefunction orthogonal band 776 0.8886
Information: wavefunction orthogonal band 778 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107560990892E+04 -0.18493E-01 -0.15608E+00 3340 0.131E+00 0.422E-01
RMM: 2 -0.107561543730E+04 -0.55284E-02 -0.11158E-01 4243 0.372E-01 0.302E-01
RMM: 3 -0.107561654370E+04 -0.11064E-02 -0.26228E-02 4409 0.136E-01 0.256E-01
RMM: 4 -0.107561621230E+04 0.33140E-03 -0.83317E-03 3867 0.607E-02 0.150E-01
RMM: 5 -0.107561656506E+04 -0.35276E-03 -0.54663E-03 3269 0.375E-02 0.460E-02
RMM: 6 -0.107561686478E+04 -0.29972E-03 -0.35266E-03 2815 0.205E-02 0.344E-02
RMM: 7 -0.107561713614E+04 -0.27136E-03 -0.32404E-03 2180 0.139E-02 0.192E-02
RMM: 8 -0.107561743424E+04 -0.29810E-03 -0.29565E-03 2167 0.126E-02 0.878E-03
RMM: 9 -0.107561772151E+04 -0.28727E-03 -0.28561E-03 1951 0.896E-03 0.595E-03
RMM: 10 -0.107561799100E+04 -0.26950E-03 -0.26372E-03 2023 0.115E-02 0.396E-03
RMM: 11 -0.107561826773E+04 -0.27673E-03 -0.28100E-03 2333 0.166E-02 0.341E-03
RMM: 12 -0.107561851636E+04 -0.24863E-03 -0.25099E-03 1798 0.101E-02 0.322E-03
RMM: 13 -0.107561876538E+04 -0.24902E-03 -0.25397E-03 1618 0.124E-02 0.435E-03
RMM: 14 -0.107561900155E+04 -0.23617E-03 -0.24327E-03 1579 0.153E-02 0.654E-03
RMM: 15 -0.107561924041E+04 -0.23886E-03 -0.24573E-03 1583 0.155E-02 0.717E-03
RMM: 16 -0.107561946714E+04 -0.22673E-03 -0.23402E-03 1552 0.148E-02 0.765E-03
RMM: 17 -0.107561969316E+04 -0.22602E-03 -0.23281E-03 1542 0.149E-02 0.878E-03
RMM: 18 -0.107561991184E+04 -0.21868E-03 -0.22516E-03 1527 0.151E-02 0.102E-02
RMM: 19 -0.107562012750E+04 -0.21566E-03 -0.22248E-03 1526 0.144E-02 0.110E-02
RMM: 20 -0.107562033427E+04 -0.20677E-03 -0.21364E-03 1476 0.143E-02 0.120E-02
RMM: 21 -0.107562054092E+04 -0.20665E-03 -0.21393E-03 1517 0.153E-02 0.133E-02
RMM: 22 -0.107562073915E+04 -0.19823E-03 -0.20521E-03 1455 0.142E-02 0.144E-02
RMM: 23 -0.107562093354E+04 -0.19439E-03 -0.20163E-03 1512 0.150E-02 0.153E-02
RMM: 24 -0.107562112473E+04 -0.19119E-03 -0.19860E-03 1530 0.156E-02 0.163E-02
RMM: 25 -0.107562131145E+04 -0.18672E-03 -0.19322E-03 1489 0.144E-02 0.172E-02
RMM: 26 -0.107562149145E+04 -0.17999E-03 -0.18607E-03 1417 0.139E-02 0.184E-02
RMM: 27 -0.107562166964E+04 -0.17820E-03 -0.18681E-03 1542 0.159E-02 0.191E-02
RMM: 28 -0.107562184246E+04 -0.17282E-03 -0.17913E-03 1444 0.145E-02 0.203E-02
RMM: 29 -0.107562201174E+04 -0.16928E-03 -0.17658E-03 1450 0.152E-02 0.214E-02
RMM: 30 -0.107562217538E+04 -0.16364E-03 -0.17118E-03 1448 0.156E-02 0.223E-02
RMM: 31 -0.107562233662E+04 -0.16124E-03 -0.16833E-03 1484 0.162E-02 0.233E-02
RMM: 32 -0.107562249439E+04 -0.15776E-03 -0.16525E-03 1447 0.159E-02 0.243E-02
RMM: 33 -0.107562264798E+04 -0.15359E-03 -0.16129E-03 1440 0.154E-02 0.253E-02
RMM: 34 -0.107562279934E+04 -0.15136E-03 -0.16017E-03 1460 0.156E-02 0.262E-02
RMM: 35 -0.107562294422E+04 -0.14488E-03 -0.15448E-03 1420 0.150E-02 0.271E-02
RMM: 36 -0.107562308559E+04 -0.14136E-03 -0.15067E-03 1446 0.157E-02 0.280E-02
RMM: 37 -0.107562322331E+04 -0.13772E-03 -0.14464E-03 1434 0.152E-02 0.289E-02
RMM: 38 -0.107562335822E+04 -0.13492E-03 -0.14226E-03 1432 0.154E-02 0.297E-02
RMM: 39 -0.107562349070E+04 -0.13247E-03 -0.13967E-03 1434 0.156E-02 0.306E-02
RMM: 40 -0.107562361961E+04 -0.12892E-03 -0.13573E-03 1399 0.152E-02 0.314E-02
RMM: 41 -0.107562374763E+04 -0.12801E-03 -0.13363E-03 1435 0.157E-02 0.325E-02
RMM: 42 -0.107562387760E+04 -0.12998E-03 -0.13099E-03 1521 0.154E-02 0.341E-02
RMM: 43 -0.107562400859E+04 -0.13098E-03 -0.12787E-03 1773 0.152E-02 0.364E-02
RMM: 44 -0.107562412775E+04 -0.11917E-03 -0.12518E-03 1549 0.148E-02 0.375E-02
RMM: 45 -0.107562424254E+04 -0.11478E-03 -0.12148E-03 1466 0.146E-02 0.383E-02
RMM: 46 -0.107562435421E+04 -0.11167E-03 -0.11915E-03 1502 0.151E-02 0.391E-02
RMM: 47 -0.107562446427E+04 -0.11006E-03 -0.11760E-03 1513 0.154E-02 0.398E-02
RMM: 48 -0.107562457006E+04 -0.10579E-03 -0.11420E-03 1448 0.152E-02 0.405E-02
RMM: 49 -0.107562467300E+04 -0.10295E-03 -0.11204E-03 1512 0.161E-02 0.411E-02
RMM: 50 -0.107562477364E+04 -0.10064E-03 -0.10950E-03 1499 0.165E-02 0.418E-02
RMM: 51 -0.107562487333E+04 -0.99686E-04 -0.10763E-03 1480 0.159E-02 0.424E-02
RMM: 52 -0.107562497520E+04 -0.10188E-03 -0.10344E-03 1466 0.150E-02 0.438E-02
RMM: 53 -0.107562506951E+04 -0.94307E-04 -0.10291E-03 1491 0.162E-02 0.444E-02
RMM: 54 -0.107562516233E+04 -0.92821E-04 -0.10102E-03 1479 0.157E-02 0.451E-02
RMM: 55 -0.107562525227E+04 -0.89940E-04 -0.97307E-04 1439 0.150E-02
538 T= 738. E= -.10764005E+04 F= -.10756253E+04 E0= -.10755818E+04 EK= 0.14788E+02 SP= -.16E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 656 0.8819
Information: wavefunction orthogonal band 756 0.8842
Information: wavefunction orthogonal band 758 0.8760
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107581807488E+04 -0.19291E+00 -0.11389E+00 3386 0.115E+00 0.325E-01
RMM: 2 -0.107582290680E+04 -0.48319E-02 -0.82233E-02 4220 0.325E-01 0.238E-01
RMM: 3 -0.107582363471E+04 -0.72791E-03 -0.17880E-02 4323 0.119E-01 0.200E-01
RMM: 4 -0.107582354334E+04 0.91370E-04 -0.56565E-03 3809 0.518E-02 0.123E-01
RMM: 5 -0.107582377518E+04 -0.23184E-03 -0.36995E-03 3236 0.330E-02 0.367E-02
RMM: 6 -0.107582397214E+04 -0.19696E-03 -0.22911E-03 2536 0.182E-02 0.259E-02
RMM: 7 -0.107582414969E+04 -0.17755E-03 -0.20813E-03 2072 0.124E-02 0.154E-02
RMM: 8 -0.107582433758E+04 -0.18790E-03 -0.19011E-03 2182 0.127E-02 0.682E-03
RMM: 9 -0.107582451903E+04 -0.18145E-03 -0.18203E-03 1878 0.845E-03 0.432E-03
RMM: 10 -0.107582468405E+04 -0.16502E-03 -0.16347E-03 1932 0.996E-03 0.268E-03
RMM: 11 -0.107582485385E+04 -0.16980E-03 -0.17329E-03 2223 0.141E-02 0.224E-03
RMM: 12 -0.107582500227E+04 -0.14842E-03 -0.15167E-03 1756 0.110E-02 0.179E-03
RMM: 13 -0.107582515109E+04 -0.14882E-03 -0.15436E-03 1517 0.128E-02 0.237E-03
RMM: 14 -0.107582529231E+04 -0.14122E-03 -0.14906E-03 1547 0.161E-02 0.312E-03
RMM: 15 -0.107582543341E+04 -0.14110E-03 -0.14761E-03 1461 0.146E-02 0.376E-03
RMM: 16 -0.107582556682E+04 -0.13342E-03 -0.14057E-03 1516 0.152E-02 0.452E-03
RMM: 17 -0.107582569849E+04 -0.13167E-03 -0.13752E-03 1429 0.146E-02 0.519E-03
RMM: 18 -0.107582582480E+04 -0.12630E-03 -0.13325E-03 1534 0.165E-02 0.582E-03
RMM: 19 -0.107582595066E+04 -0.12586E-03 -0.13170E-03 1433 0.148E-02 0.663E-03
RMM: 20 -0.107582607104E+04 -0.12039E-03 -0.12775E-03 1525 0.158E-02 0.725E-03
RMM: 21 -0.107582619012E+04 -0.11907E-03 -0.12614E-03 1476 0.154E-02 0.796E-03
RMM: 22 -0.107582630336E+04 -0.11324E-03 -0.12069E-03 1450 0.154E-02 0.866E-03
RMM: 23 -0.107582641689E+04 -0.11353E-03 -0.12105E-03 1495 0.160E-02 0.930E-03
RMM: 24 -0.107582652449E+04 -0.10761E-03 -0.11408E-03 1441 0.154E-02 0.100E-02
RMM: 25 -0.107582663396E+04 -0.10947E-03 -0.11762E-03 1522 0.169E-02 0.107E-02
RMM: 26 -0.107582673620E+04 -0.10224E-03 -0.10856E-03 1426 0.151E-02 0.113E-02
RMM: 27 -0.107582683937E+04 -0.10317E-03 -0.11019E-03 1458 0.158E-02 0.120E-02
RMM: 28 -0.107582694060E+04 -0.10123E-03 -0.10938E-03 1527 0.167E-02 0.126E-02
RMM: 29 -0.107582703978E+04 -0.99176E-04 -0.10646E-03 1454 0.152E-02 0.132E-02
RMM: 30 -0.107582713460E+04 -0.94821E-04 -0.10161E-03 1421 0.150E-02 0.138E-02
RMM: 31 -0.107582722975E+04 -0.95148E-04 -0.10312E-03 1507 0.166E-02 0.144E-02
RMM: 32 -0.107582732289E+04 -0.93139E-04 -0.10044E-03 1475 0.157E-02 0.150E-02
RMM: 33 -0.107582741283E+04 -0.89938E-04 -0.96254E-04 1435 0.150E-02
539 T= 749. E= -.10764214E+04 F= -.10758274E+04 E0= -.10757847E+04 EK= 0.14998E+02 SP= -.16E+02 SK= 0.39E-03
Information: wavefunction orthogonal band 760 0.8622
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107590625970E+04 -0.78937E-01 -0.98271E-01 3374 0.105E+00 0.297E-01
RMM: 2 -0.107591040237E+04 -0.41427E-02 -0.68661E-02 4203 0.295E-01 0.207E-01
RMM: 3 -0.107591152520E+04 -0.11228E-02 -0.16147E-02 4235 0.105E-01 0.151E-01
RMM: 4 -0.107591191027E+04 -0.38508E-03 -0.67110E-03 3674 0.477E-02 0.947E-02
RMM: 5 -0.107591212598E+04 -0.21571E-03 -0.42324E-03 3096 0.272E-02 0.354E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 6 -0.107591242715E+04 -0.30116E-03 -0.31930E-03 2212 0.158E-02 0.200E-02
RMM: 7 -0.107591273762E+04 -0.31047E-03 -0.31303E-03 2084 0.120E-02 0.117E-02
RMM: 8 -0.107591302001E+04 -0.28239E-03 -0.28397E-03 2055 0.109E-02 0.550E-03
RMM: 9 -0.107591330116E+04 -0.28115E-03 -0.28179E-03 1945 0.107E-02 0.376E-03
RMM: 10 -0.107591356425E+04 -0.26309E-03 -0.26648E-03 2074 0.129E-02 0.219E-03
RMM: 11 -0.107591381916E+04 -0.25490E-03 -0.25728E-03 2014 0.114E-02 0.159E-03
RMM: 12 -0.107591405869E+04 -0.23954E-03 -0.24479E-03 1886 0.135E-02 0.166E-03
RMM: 13 -0.107591429367E+04 -0.23498E-03 -0.24067E-03 1625 0.142E-02 0.239E-03
RMM: 14 -0.107591451972E+04 -0.22605E-03 -0.23296E-03 1575 0.156E-02 0.421E-03
RMM: 15 -0.107591474170E+04 -0.22198E-03 -0.22820E-03 1488 0.143E-02 0.486E-03
RMM: 16 -0.107591495327E+04 -0.21157E-03 -0.21763E-03 1438 0.138E-02 0.596E-03
RMM: 17 -0.107591515971E+04 -0.20644E-03 -0.21337E-03 1458 0.150E-02 0.717E-03
RMM: 18 -0.107591536065E+04 -0.20094E-03 -0.20848E-03 1540 0.164E-02 0.801E-03
RMM: 19 -0.107591555612E+04 -0.19547E-03 -0.20186E-03 1499 0.148E-02 0.906E-03
RMM: 20 -0.107591574634E+04 -0.19022E-03 -0.19563E-03 1433 0.138E-02 0.102E-02
RMM: 21 -0.107591593266E+04 -0.18632E-03 -0.19361E-03 1540 0.155E-02 0.113E-02
RMM: 22 -0.107591611286E+04 -0.18020E-03 -0.18740E-03 1470 0.151E-02 0.123E-02
RMM: 23 -0.107591628945E+04 -0.17660E-03 -0.18379E-03 1478 0.154E-02 0.133E-02
RMM: 24 -0.107591645956E+04 -0.17010E-03 -0.17687E-03 1457 0.150E-02 0.144E-02
RMM: 25 -0.107591662571E+04 -0.16615E-03 -0.17249E-03 1499 0.155E-02 0.153E-02
RMM: 26 -0.107591678979E+04 -0.16408E-03 -0.17044E-03 1492 0.153E-02 0.165E-02
RMM: 27 -0.107591694898E+04 -0.15919E-03 -0.16560E-03 1459 0.149E-02 0.175E-02
RMM: 28 -0.107591710441E+04 -0.15543E-03 -0.16211E-03 1470 0.150E-02 0.184E-02
RMM: 29 -0.107591725465E+04 -0.15024E-03 -0.15679E-03 1411 0.149E-02 0.194E-02
RMM: 30 -0.107591740364E+04 -0.14899E-03 -0.15687E-03 1506 0.163E-02 0.204E-02
RMM: 31 -0.107591754581E+04 -0.14218E-03 -0.14821E-03 1408 0.148E-02 0.214E-02
RMM: 32 -0.107591768704E+04 -0.14122E-03 -0.14809E-03 1424 0.156E-02 0.224E-02
RMM: 33 -0.107591782565E+04 -0.13862E-03 -0.14651E-03 1491 0.164E-02 0.234E-02
RMM: 34 -0.107591796067E+04 -0.13502E-03 -0.14212E-03 1425 0.153E-02 0.243E-02
RMM: 35 -0.107591809215E+04 -0.13148E-03 -0.13886E-03 1446 0.157E-02 0.252E-02
RMM: 36 -0.107591822001E+04 -0.12786E-03 -0.13466E-03 1411 0.154E-02 0.261E-02
RMM: 37 -0.107591834526E+04 -0.12525E-03 -0.13209E-03 1440 0.160E-02 0.270E-02
RMM: 38 -0.107591847040E+04 -0.12514E-03 -0.13215E-03 1429 0.155E-02 0.280E-02
RMM: 39 -0.107591859080E+04 -0.12040E-03 -0.12746E-03 1417 0.149E-02 0.289E-02
RMM: 40 -0.107591870933E+04 -0.11853E-03 -0.12565E-03 1406 0.154E-02 0.297E-02
RMM: 41 -0.107591882496E+04 -0.11563E-03 -0.12260E-03 1430 0.153E-02 0.306E-02
RMM: 42 -0.107591893866E+04 -0.11370E-03 -0.12073E-03 1406 0.149E-02 0.314E-02
RMM: 43 -0.107591905027E+04 -0.11161E-03 -0.11833E-03 1421 0.147E-02 0.321E-02
RMM: 44 -0.107591915806E+04 -0.10779E-03 -0.11320E-03 1369 0.139E-02 0.329E-02
RMM: 45 -0.107591926508E+04 -0.10701E-03 -0.11326E-03 1387 0.146E-02 0.339E-02
RMM: 46 -0.107591937033E+04 -0.10525E-03 -0.11193E-03 1423 0.148E-02 0.347E-02
RMM: 47 -0.107591947436E+04 -0.10404E-03 -0.10953E-03 1446 0.142E-02 0.356E-02
RMM: 48 -0.107591957472E+04 -0.10036E-03 -0.10633E-03 1535 0.146E-02 0.364E-02
RMM: 49 -0.107591967402E+04 -0.99299E-04 -0.10639E-03 1528 0.150E-02 0.372E-02
RMM: 50 -0.107591977070E+04 -0.96678E-04 -0.10255E-03 1438 0.142E-02 0.379E-02
RMM: 51 -0.107591986513E+04 -0.94433E-04 -0.10038E-03 1371 0.138E-02 0.388E-02
RMM: 52 -0.107591995862E+04 -0.93487E-04 -0.10105E-03 1489 0.154E-02 0.395E-02
RMM: 53 -0.107592005072E+04 -0.92101E-04 -0.98877E-04 1413 0.146E-02
540 T= 753. E= -.10764324E+04 F= -.10759201E+04 E0= -.10758772E+04 EK= 0.15085E+02 SP= -.16E+02 SK= 0.73E-04
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107575981750E+04 0.16014E+00 -0.13248E+00 3339 0.120E+00 0.366E-01
RMM: 2 -0.107576514613E+04 -0.53286E-02 -0.88553E-02 4203 0.334E-01 0.272E-01
RMM: 3 -0.107576617135E+04 -0.10252E-02 -0.19826E-02 4301 0.121E-01 0.227E-01
RMM: 4 -0.107576576688E+04 0.40447E-03 -0.63986E-03 3617 0.555E-02 0.115E-01
RMM: 5 -0.107576597153E+04 -0.20465E-03 -0.33630E-03 3176 0.306E-02 0.452E-02
RMM: 6 -0.107576611392E+04 -0.14239E-03 -0.18766E-03 2485 0.170E-02 0.254E-02
RMM: 7 -0.107576628790E+04 -0.17398E-03 -0.18295E-03 2132 0.123E-02 0.105E-02
RMM: 8 -0.107576642239E+04 -0.13449E-03 -0.13945E-03 2028 0.103E-02 0.654E-03
RMM: 9 -0.107576656956E+04 -0.14717E-03 -0.14991E-03 1919 0.994E-03 0.463E-03
RMM: 10 -0.107576668836E+04 -0.11880E-03 -0.12055E-03 1998 0.116E-02 0.218E-03
RMM: 11 -0.107576681414E+04 -0.12578E-03 -0.13010E-03 1919 0.120E-02 0.178E-03
RMM: 12 -0.107576691637E+04 -0.10222E-03 -0.10732E-03 1713 0.120E-02 0.189E-03
RMM: 13 -0.107576702246E+04 -0.10610E-03 -0.11128E-03 1434 0.120E-02 0.292E-03
RMM: 14 -0.107576711468E+04 -0.92213E-04 -0.98432E-04 1549 0.156E-02
541 T= 745. E= -.10764181E+04 F= -.10757671E+04 E0= -.10757247E+04 EK= 0.14926E+02 SP= -.16E+02 SK= 0.13E-02
Information: wavefunction orthogonal band 656 0.8576
Information: wavefunction orthogonal band 657 0.8706
Information: wavefunction orthogonal band 658 0.8910
Information: wavefunction orthogonal band 659 0.8896
Information: wavefunction orthogonal band 660 0.8765
Information: wavefunction orthogonal band 661 0.8928
Information: wavefunction orthogonal band 662 0.8923
Information: wavefunction orthogonal band 663 0.8983
Information: wavefunction orthogonal band 664 0.8886
Information: wavefunction orthogonal band 665 0.8928
Information: wavefunction orthogonal band 668 0.8998
Information: wavefunction orthogonal band 677 0.8986
Information: wavefunction orthogonal band 654 0.8865
Information: wavefunction orthogonal band 655 0.8922
Information: wavefunction orthogonal band 656 0.8860
Information: wavefunction orthogonal band 657 0.8886
Information: wavefunction orthogonal band 658 0.8900
Information: wavefunction orthogonal band 659 0.8983
Information: wavefunction orthogonal band 660 0.8966
Information: wavefunction orthogonal band 663 0.8951
Information: wavefunction orthogonal band 665 0.8954
Information: wavefunction orthogonal band 666 0.8995
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107556800177E+04 0.19902E+00 -0.13351E+00 3351 0.122E+00 0.355E-01
RMM: 2 -0.107557457082E+04 -0.65690E-02 -0.10323E-01 4257 0.359E-01 0.271E-01
RMM: 3 -0.107557528165E+04 -0.71083E-03 -0.23024E-02 4267 0.130E-01 0.233E-01
RMM: 4 -0.107557515256E+04 0.12909E-03 -0.82825E-03 3772 0.582E-02 0.136E-01
RMM: 5 -0.107557554167E+04 -0.38910E-03 -0.57371E-03 3218 0.349E-02 0.440E-02
RMM: 6 -0.107557586799E+04 -0.32632E-03 -0.36439E-03 2524 0.182E-02 0.251E-02
RMM: 7 -0.107557622242E+04 -0.35443E-03 -0.36509E-03 2153 0.129E-02 0.113E-02
RMM: 8 -0.107557652344E+04 -0.30102E-03 -0.30598E-03 2019 0.999E-03 0.778E-03
RMM: 9 -0.107557683596E+04 -0.31252E-03 -0.31450E-03 1929 0.948E-03 0.525E-03
RMM: 10 -0.107557711265E+04 -0.27669E-03 -0.27798E-03 2065 0.119E-02 0.240E-03
RMM: 11 -0.107557739211E+04 -0.27947E-03 -0.28276E-03 1912 0.109E-02 0.235E-03
RMM: 12 -0.107557763938E+04 -0.24727E-03 -0.25244E-03 1813 0.124E-02 0.258E-03
RMM: 13 -0.107557788964E+04 -0.25026E-03 -0.25609E-03 1470 0.126E-02 0.392E-03
RMM: 14 -0.107557811640E+04 -0.22676E-03 -0.23383E-03 1579 0.157E-02 0.518E-03
RMM: 15 -0.107557834907E+04 -0.23268E-03 -0.23946E-03 1512 0.152E-02 0.635E-03
RMM: 16 -0.107557855652E+04 -0.20745E-03 -0.21433E-03 1465 0.139E-02 0.734E-03
RMM: 17 -0.107557876716E+04 -0.21064E-03 -0.21597E-03 1434 0.137E-02 0.839E-03
RMM: 18 -0.107557895953E+04 -0.19237E-03 -0.19740E-03 1554 0.152E-02 0.941E-03
RMM: 19 -0.107557915438E+04 -0.19485E-03 -0.20126E-03 1621 0.153E-02 0.105E-02
RMM: 20 -0.107557933091E+04 -0.17653E-03 -0.18277E-03 1484 0.139E-02 0.114E-02
RMM: 21 -0.107557950738E+04 -0.17647E-03 -0.18270E-03 1455 0.139E-02 0.123E-02
RMM: 22 -0.107557966873E+04 -0.16136E-03 -0.16839E-03 1455 0.149E-02 0.131E-02
RMM: 23 -0.107557983127E+04 -0.16254E-03 -0.17047E-03 1498 0.159E-02 0.140E-02
RMM: 24 -0.107557998143E+04 -0.15017E-03 -0.15743E-03 1480 0.150E-02 0.148E-02
RMM: 25 -0.107558013049E+04 -0.14906E-03 -0.15583E-03 1455 0.149E-02 0.156E-02
RMM: 26 -0.107558026864E+04 -0.13815E-03 -0.14533E-03 1466 0.155E-02 0.164E-02
RMM: 27 -0.107558040779E+04 -0.13914E-03 -0.14665E-03 1512 0.154E-02 0.172E-02
RMM: 28 -0.107558053583E+04 -0.12805E-03 -0.13470E-03 1443 0.143E-02 0.179E-02
RMM: 29 -0.107558066186E+04 -0.12603E-03 -0.13303E-03 1441 0.149E-02 0.186E-02
RMM: 30 -0.107558078148E+04 -0.11962E-03 -0.12780E-03 1485 0.159E-02 0.193E-02
RMM: 31 -0.107558089897E+04 -0.11749E-03 -0.12465E-03 1436 0.149E-02 0.200E-02
RMM: 32 -0.107558100773E+04 -0.10876E-03 -0.11559E-03 1401 0.151E-02 0.207E-02
RMM: 33 -0.107558111833E+04 -0.11060E-03 -0.11900E-03 1532 0.172E-02 0.213E-02
RMM: 34 -0.107558122202E+04 -0.10369E-03 -0.11093E-03 1446 0.150E-02 0.219E-02
RMM: 35 -0.107558132239E+04 -0.10038E-03 -0.10680E-03 1406 0.144E-02 0.225E-02
RMM: 36 -0.107558141841E+04 -0.96015E-04 -0.10306E-03 1439 0.158E-02 0.231E-02
RMM: 37 -0.107558151411E+04 -0.95706E-04 -0.10339E-03 1441 0.160E-02 0.237E-02
RMM: 38 -0.107558160318E+04 -0.89063E-04 -0.95936E-04 1403 0.144E-02
542 T= 734. E= -.10764068E+04 F= -.10755816E+04 E0= -.10755394E+04 EK= 0.14709E+02 SP= -.16E+02 SK= 0.33E-02
Information: wavefunction orthogonal band 656 0.8990
Information: wavefunction orthogonal band 657 0.8849
Information: wavefunction orthogonal band 658 0.8960
Information: wavefunction orthogonal band 661 0.8935
Information: wavefunction orthogonal band 662 0.8995
Information: wavefunction orthogonal band 754 0.8966
Information: wavefunction orthogonal band 654 0.8822
Information: wavefunction orthogonal band 655 0.8767
Information: wavefunction orthogonal band 656 0.8846
Information: wavefunction orthogonal band 657 0.8817
Information: wavefunction orthogonal band 658 0.8919
Information: wavefunction orthogonal band 659 0.8859
Information: wavefunction orthogonal band 660 0.8870
Information: wavefunction orthogonal band 752 0.8950
Information: wavefunction orthogonal band 754 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107555685756E+04 0.24657E-01 -0.13300E+00 3356 0.119E+00 0.366E-01
RMM: 2 -0.107556327408E+04 -0.64165E-02 -0.94257E-02 4179 0.345E-01 0.276E-01
RMM: 3 -0.107556454970E+04 -0.12756E-02 -0.20222E-02 4185 0.124E-01 0.190E-01
RMM: 4 -0.107556489219E+04 -0.34249E-03 -0.77208E-03 3756 0.586E-02 0.107E-01
RMM: 5 -0.107556482412E+04 0.68069E-04 -0.30388E-03 3091 0.279E-02 0.415E-02
RMM: 6 -0.107556500414E+04 -0.18002E-03 -0.22031E-03 2553 0.171E-02 0.179E-02
RMM: 7 -0.107556519638E+04 -0.19224E-03 -0.20156E-03 2063 0.120E-02 0.103E-02
RMM: 8 -0.107556535732E+04 -0.16094E-03 -0.16741E-03 1968 0.966E-03 0.619E-03
RMM: 9 -0.107556552315E+04 -0.16582E-03 -0.16846E-03 1918 0.103E-02 0.266E-03
RMM: 10 -0.107556567091E+04 -0.14777E-03 -0.15322E-03 2046 0.131E-02 0.170E-03
RMM: 11 -0.107556581610E+04 -0.14519E-03 -0.14946E-03 1826 0.108E-02 0.179E-03
RMM: 12 -0.107556594313E+04 -0.12703E-03 -0.13285E-03 1719 0.124E-02 0.241E-03
RMM: 13 -0.107556607185E+04 -0.12872E-03 -0.13624E-03 1541 0.145E-02 0.340E-03
RMM: 14 -0.107556618864E+04 -0.11679E-03 -0.12500E-03 1588 0.156E-02 0.402E-03
RMM: 15 -0.107556630457E+04 -0.11593E-03 -0.12134E-03 1394 0.133E-02 0.498E-03
RMM: 16 -0.107556640853E+04 -0.10396E-03 -0.11044E-03 1451 0.145E-02 0.577E-03
RMM: 17 -0.107556651347E+04 -0.10494E-03 -0.11273E-03 1477 0.154E-02 0.641E-03
RMM: 18 -0.107556660859E+04 -0.95121E-04 -0.10207E-03 1451 0.146E-02 0.721E-03
RMM: 19 -0.107556670291E+04 -0.94326E-04 -0.10176E-03 1455 0.147E-02 0.786E-03
RMM: 20 -0.107556678884E+04 -0.85932E-04 -0.93502E-04 1448 0.148E-02
543 T= 731. E= -.10764055E+04 F= -.10755668E+04 E0= -.10755247E+04 EK= 0.14638E+02 SP= -.15E+02 SK= 0.56E-02
Information: wavefunction orthogonal band 658 0.8923
Information: wavefunction orthogonal band 662 0.8978
Information: wavefunction orthogonal band 663 0.8957
Information: wavefunction orthogonal band 665 0.8940
Information: wavefunction orthogonal band 666 0.8957
Information: wavefunction orthogonal band 755 0.8622
Information: wavefunction orthogonal band 756 0.8788
Information: wavefunction orthogonal band 757 0.8844
Information: wavefunction orthogonal band 654 0.8916
Information: wavefunction orthogonal band 655 0.8939
Information: wavefunction orthogonal band 656 0.8952
Information: wavefunction orthogonal band 657 0.8892
Information: wavefunction orthogonal band 658 0.8943
Information: wavefunction orthogonal band 659 0.8946
Information: wavefunction orthogonal band 660 0.8976
Information: wavefunction orthogonal band 661 0.8902
Information: wavefunction orthogonal band 662 0.8919
Information: wavefunction orthogonal band 663 0.8909
Information: wavefunction orthogonal band 752 0.8683
Information: wavefunction orthogonal band 753 0.8818
Information: wavefunction orthogonal band 754 0.8851
Information: wavefunction orthogonal band 769 0.8876
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107575355036E+04 -0.18685E+00 -0.14167E+00 3346 0.118E+00 0.411E-01
RMM: 2 -0.107575916705E+04 -0.56167E-02 -0.93249E-02 4146 0.326E-01 0.307E-01
RMM: 3 -0.107576005883E+04 -0.89179E-03 -0.21549E-02 4086 0.122E-01 0.176E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 4 -0.107576061690E+04 -0.55806E-03 -0.88961E-03 3701 0.592E-02 0.107E-01
RMM: 5 -0.107576048711E+04 0.12979E-03 -0.36217E-03 3058 0.284E-02 0.580E-02
RMM: 6 -0.107576073193E+04 -0.24482E-03 -0.28464E-03 2790 0.196E-02 0.238E-02
RMM: 7 -0.107576095141E+04 -0.21948E-03 -0.24625E-03 2082 0.129E-02 0.137E-02
RMM: 8 -0.107576115205E+04 -0.20063E-03 -0.21157E-03 2044 0.117E-02 0.865E-03
RMM: 9 -0.107576136394E+04 -0.21189E-03 -0.21641E-03 2001 0.114E-02 0.540E-03
RMM: 10 -0.107576154991E+04 -0.18597E-03 -0.19047E-03 1949 0.112E-02 0.243E-03
RMM: 11 -0.107576173699E+04 -0.18707E-03 -0.19154E-03 1882 0.108E-02 0.239E-03
RMM: 12 -0.107576190073E+04 -0.16374E-03 -0.16884E-03 1814 0.111E-02 0.283E-03
RMM: 13 -0.107576206624E+04 -0.16551E-03 -0.17192E-03 1558 0.128E-02 0.395E-03
RMM: 14 -0.107576221472E+04 -0.14849E-03 -0.15653E-03 1587 0.152E-02 0.401E-03
RMM: 15 -0.107576236613E+04 -0.15141E-03 -0.15865E-03 1562 0.151E-02 0.387E-03
RMM: 16 -0.107576249977E+04 -0.13364E-03 -0.14050E-03 1565 0.148E-02 0.413E-03
RMM: 17 -0.107576263596E+04 -0.13619E-03 -0.14376E-03 1577 0.152E-02 0.404E-03
RMM: 18 -0.107576275891E+04 -0.12296E-03 -0.13040E-03 1655 0.153E-02 0.350E-03
RMM: 19 -0.107576288209E+04 -0.12318E-03 -0.13007E-03 1532 0.145E-02 0.328E-03
RMM: 20 -0.107576299256E+04 -0.11046E-03 -0.11724E-03 1484 0.144E-02 0.330E-03
RMM: 21 -0.107576310531E+04 -0.11275E-03 -0.12026E-03 1580 0.150E-02 0.339E-03
RMM: 22 -0.107576320494E+04 -0.99631E-04 -0.10582E-03 1447 0.133E-02 0.415E-03
RMM: 23 -0.107576330637E+04 -0.10143E-03 -0.10846E-03 1503 0.147E-02 0.446E-03
RMM: 24 -0.107576340042E+04 -0.94057E-04 -0.10134E-03 1498 0.148E-02 0.515E-03
RMM: 25 -0.107576349111E+04 -0.90688E-04 -0.97587E-04 1421 0.137E-02
544 T= 736. E= -.10764228E+04 F= -.10757635E+04 E0= -.10757214E+04 EK= 0.14745E+02 SP= -.15E+02 SK= 0.86E-02
Information: wavefunction orthogonal band 659 0.8930
Information: wavefunction orthogonal band 661 0.8994
Information: wavefunction orthogonal band 662 0.8933
Information: wavefunction orthogonal band 665 0.8948
Information: wavefunction orthogonal band 666 0.8861
Information: wavefunction orthogonal band 667 0.8967
Information: wavefunction orthogonal band 676 0.8998
Information: wavefunction orthogonal band 751 0.8883
Information: wavefunction orthogonal band 752 0.8717
Information: wavefunction orthogonal band 754 0.8525
Information: wavefunction orthogonal band 755 0.8800
Information: wavefunction orthogonal band 757 0.8812
Information: wavefunction orthogonal band 654 0.8791
Information: wavefunction orthogonal band 655 0.8702
Information: wavefunction orthogonal band 656 0.8813
Information: wavefunction orthogonal band 657 0.8862
Information: wavefunction orthogonal band 658 0.8807
Information: wavefunction orthogonal band 659 0.8910
Information: wavefunction orthogonal band 660 0.8974
Information: wavefunction orthogonal band 661 0.8958
Information: wavefunction orthogonal band 749 0.8921
Information: wavefunction orthogonal band 753 0.8899
Information: wavefunction orthogonal band 756 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107589908379E+04 -0.13568E+00 -0.12541E+00 3367 0.112E+00 0.363E-01
RMM: 2 -0.107590494561E+04 -0.58618E-02 -0.83707E-02 4134 0.309E-01 0.278E-01
RMM: 3 -0.107590532532E+04 -0.37971E-03 -0.17037E-02 3911 0.110E-01 0.143E-01
RMM: 4 -0.107590577834E+04 -0.45302E-03 -0.61028E-03 3505 0.517E-02 0.705E-02
RMM: 5 -0.107590590324E+04 -0.12490E-03 -0.28980E-03 2951 0.252E-02 0.537E-02
RMM: 6 -0.107590606190E+04 -0.15866E-03 -0.21693E-03 2532 0.178E-02 0.175E-02
RMM: 7 -0.107590624688E+04 -0.18498E-03 -0.19435E-03 1979 0.119E-02 0.103E-02
RMM: 8 -0.107590641150E+04 -0.16462E-03 -0.17026E-03 1958 0.110E-02 0.823E-03
RMM: 9 -0.107590658001E+04 -0.16851E-03 -0.17336E-03 1922 0.116E-02 0.448E-03
RMM: 10 -0.107590673434E+04 -0.15432E-03 -0.16086E-03 2044 0.133E-02 0.191E-03
RMM: 11 -0.107590688842E+04 -0.15408E-03 -0.15964E-03 1926 0.117E-02 0.187E-03
RMM: 12 -0.107590702954E+04 -0.14113E-03 -0.14652E-03 1840 0.123E-02 0.221E-03
RMM: 13 -0.107590716950E+04 -0.13996E-03 -0.14706E-03 1578 0.137E-02 0.322E-03
RMM: 14 -0.107590730168E+04 -0.13218E-03 -0.14009E-03 1620 0.157E-02 0.329E-03
RMM: 15 -0.107590743295E+04 -0.13127E-03 -0.13821E-03 1532 0.147E-02 0.377E-03
RMM: 16 -0.107590755550E+04 -0.12255E-03 -0.12969E-03 1526 0.153E-02 0.472E-03
RMM: 17 -0.107590767729E+04 -0.12179E-03 -0.12961E-03 1578 0.154E-02 0.447E-03
RMM: 18 -0.107590779040E+04 -0.11311E-03 -0.12043E-03 1590 0.148E-02 0.379E-03
RMM: 19 -0.107590790272E+04 -0.11232E-03 -0.12025E-03 1608 0.157E-02 0.336E-03
RMM: 20 -0.107590801055E+04 -0.10783E-03 -0.11591E-03 1584 0.158E-02 0.361E-03
RMM: 21 -0.107590811671E+04 -0.10616E-03 -0.11286E-03 1529 0.139E-02 0.405E-03
RMM: 22 -0.107590821501E+04 -0.98300E-04 -0.10410E-03 1408 0.131E-02 0.461E-03
RMM: 23 -0.107590831403E+04 -0.99025E-04 -0.10673E-03 1520 0.158E-02 0.529E-03
RMM: 24 -0.107590840764E+04 -0.93611E-04 -0.10099E-03 1462 0.147E-02 0.586E-03
RMM: 25 -0.107590850096E+04 -0.93321E-04 -0.10069E-03 1489 0.147E-02 0.643E-03
RMM: 26 -0.107590858850E+04 -0.87541E-04 -0.94004E-04 1422 0.142E-02
545 T= 737. E= -.10764484E+04 F= -.10759086E+04 E0= -.10758668E+04 EK= 0.14775E+02 SP= -.15E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 679 0.8926
Information: wavefunction orthogonal band 681 0.8965
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107565283594E+04 0.25567E+00 -0.13180E+00 3353 0.117E+00 0.323E-01
RMM: 2 -0.107565916189E+04 -0.63259E-02 -0.86121E-02 4149 0.325E-01 0.253E-01
RMM: 3 -0.107565986878E+04 -0.70689E-03 -0.16673E-02 4061 0.111E-01 0.166E-01
RMM: 4 -0.107566022625E+04 -0.35747E-03 -0.62800E-03 3560 0.537E-02 0.931E-02
RMM: 5 -0.107566008086E+04 0.14539E-03 -0.26683E-03 3120 0.279E-02 0.462E-02
RMM: 6 -0.107566020470E+04 -0.12384E-03 -0.16899E-03 2417 0.161E-02 0.210E-02
RMM: 7 -0.107566035098E+04 -0.14628E-03 -0.14982E-03 2081 0.122E-02 0.101E-02
RMM: 8 -0.107566047297E+04 -0.12199E-03 -0.13018E-03 1939 0.974E-03 0.609E-03
RMM: 9 -0.107566059588E+04 -0.12291E-03 -0.12564E-03 1809 0.983E-03 0.349E-03
RMM: 10 -0.107566071457E+04 -0.11868E-03 -0.12561E-03 2146 0.146E-02 0.206E-03
RMM: 11 -0.107566082798E+04 -0.11341E-03 -0.11833E-03 1803 0.110E-02 0.173E-03
RMM: 12 -0.107566093099E+04 -0.10302E-03 -0.10878E-03 1704 0.122E-02 0.233E-03
RMM: 13 -0.107566103492E+04 -0.10392E-03 -0.11189E-03 1611 0.152E-02 0.279E-03
RMM: 14 -0.107566113453E+04 -0.99612E-04 -0.10645E-03 1548 0.154E-02 0.344E-03
RMM: 15 -0.107566123122E+04 -0.96690E-04 -0.10313E-03 1497 0.142E-02 0.409E-03
RMM: 16 -0.107566132114E+04 -0.89915E-04 -0.95876E-04 1436 0.138E-02
546 T= 721. E= -.10764227E+04 F= -.10756613E+04 E0= -.10756197E+04 EK= 0.14447E+02 SP= -.15E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 682 0.8987
Information: wavefunction orthogonal band 683 0.8937
Information: wavefunction orthogonal band 678 0.8989
Information: wavefunction orthogonal band 679 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107528548070E+04 0.37575E+00 -0.16526E+00 3347 0.131E+00 0.395E-01
RMM: 2 -0.107529279950E+04 -0.73188E-02 -0.10649E-01 4170 0.368E-01 0.297E-01
RMM: 3 -0.107529350518E+04 -0.70568E-03 -0.21003E-02 4109 0.127E-01 0.160E-01
RMM: 4 -0.107529403770E+04 -0.53252E-03 -0.70376E-03 3722 0.593E-02 0.826E-02
RMM: 5 -0.107529399652E+04 0.41179E-04 -0.26911E-03 3097 0.273E-02 0.548E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 6 -0.107529412102E+04 -0.12450E-03 -0.19635E-03 2606 0.184E-02 0.154E-02
RMM: 7 -0.107529427937E+04 -0.15834E-03 -0.16447E-03 1990 0.120E-02 0.773E-03
RMM: 8 -0.107529442277E+04 -0.14341E-03 -0.14613E-03 1984 0.109E-02 0.558E-03
RMM: 9 -0.107529456437E+04 -0.14160E-03 -0.14425E-03 1892 0.105E-02 0.344E-03
RMM: 10 -0.107529469369E+04 -0.12932E-03 -0.13449E-03 1992 0.120E-02 0.205E-03
RMM: 11 -0.107529482055E+04 -0.12685E-03 -0.13147E-03 1946 0.115E-02 0.179E-03
RMM: 12 -0.107529493884E+04 -0.11829E-03 -0.12366E-03 1939 0.131E-02 0.144E-03
RMM: 13 -0.107529505492E+04 -0.11608E-03 -0.12197E-03 1655 0.131E-02 0.119E-03
RMM: 14 -0.107529516478E+04 -0.10986E-03 -0.11701E-03 1643 0.150E-02 0.103E-03
RMM: 15 -0.107529527324E+04 -0.10846E-03 -0.11429E-03 1543 0.138E-02 0.934E-04
RMM: 16 -0.107529537615E+04 -0.10291E-03 -0.10980E-03 1574 0.148E-02 0.907E-04
RMM: 17 -0.107529547838E+04 -0.10222E-03 -0.10830E-03 1548 0.143E-02 0.940E-04
RMM: 18 -0.107529557486E+04 -0.96478E-04 -0.10288E-03 1473 0.146E-02 0.136E-03
RMM: 19 -0.107529567066E+04 -0.95804E-04 -0.10227E-03 1488 0.146E-02 0.266E-03
RMM: 20 -0.107529576300E+04 -0.92342E-04 -0.98756E-04 1504 0.142E-02
547 T= 699. E= -.10763948E+04 F= -.10752958E+04 E0= -.10752536E+04 EK= 0.13997E+02 SP= -.15E+02 SK= 0.18E-01
Information: wavefunction orthogonal band 657 0.8880
Information: wavefunction orthogonal band 661 0.8997
Information: wavefunction orthogonal band 662 0.8887
Information: wavefunction orthogonal band 667 0.8936
Information: wavefunction orthogonal band 656 0.8904
Information: wavefunction orthogonal band 657 0.8975
Information: wavefunction orthogonal band 665 0.8937
Information: wavefunction orthogonal band 675 0.8977
Information: wavefunction orthogonal band 676 0.8970
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107514264791E+04 0.15302E+00 -0.10628E+00 3371 0.109E+00 0.257E-01
RMM: 2 -0.107514852879E+04 -0.58809E-02 -0.72621E-02 4150 0.310E-01 0.194E-01
RMM: 3 -0.107514958130E+04 -0.10525E-02 -0.14054E-02 4032 0.106E-01 0.141E-01
RMM: 4 -0.107514994883E+04 -0.36752E-03 -0.49972E-03 3617 0.498E-02 0.788E-02
RMM: 5 -0.107514993769E+04 0.11140E-04 -0.26241E-03 3119 0.271E-02 0.334E-02
RMM: 6 -0.107515006442E+04 -0.12674E-03 -0.17127E-03 2163 0.158E-02 0.200E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 7 -0.107515022102E+04 -0.15659E-03 -0.17062E-03 2208 0.136E-02 0.934E-03
RMM: 8 -0.107515036187E+04 -0.14085E-03 -0.14593E-03 1862 0.907E-03 0.597E-03
RMM: 9 -0.107515050038E+04 -0.13851E-03 -0.14178E-03 1754 0.913E-03 0.427E-03
RMM: 10 -0.107515063693E+04 -0.13656E-03 -0.14057E-03 2055 0.129E-02 0.430E-03
RMM: 11 -0.107515077147E+04 -0.13453E-03 -0.14013E-03 1850 0.113E-02 0.298E-03
RMM: 12 -0.107515089994E+04 -0.12847E-03 -0.13308E-03 1747 0.108E-02 0.186E-03
RMM: 13 -0.107515102818E+04 -0.12823E-03 -0.13372E-03 1578 0.127E-02 0.192E-03
RMM: 14 -0.107515115215E+04 -0.12397E-03 -0.12976E-03 1480 0.137E-02 0.240E-03
RMM: 15 -0.107515127808E+04 -0.12593E-03 -0.13286E-03 1520 0.154E-02 0.283E-03
RMM: 16 -0.107515139821E+04 -0.12013E-03 -0.12541E-03 1463 0.141E-02 0.337E-03
RMM: 17 -0.107515151875E+04 -0.12054E-03 -0.12636E-03 1434 0.144E-02 0.398E-03
RMM: 18 -0.107515163715E+04 -0.11840E-03 -0.12502E-03 1441 0.153E-02 0.435E-03
RMM: 19 -0.107515175579E+04 -0.11865E-03 -0.12561E-03 1520 0.157E-02 0.497E-03
RMM: 20 -0.107515187066E+04 -0.11487E-03 -0.11997E-03 1425 0.136E-02 0.585E-03
RMM: 21 -0.107515198483E+04 -0.11417E-03 -0.12002E-03 1512 0.147E-02 0.675E-03
RMM: 22 -0.107515209750E+04 -0.11267E-03 -0.11825E-03 1484 0.151E-02 0.749E-03
RMM: 23 -0.107515220921E+04 -0.11171E-03 -0.11811E-03 1463 0.150E-02 0.829E-03
RMM: 24 -0.107515231886E+04 -0.10965E-03 -0.11641E-03 1418 0.147E-02 0.888E-03
RMM: 25 -0.107515242669E+04 -0.10783E-03 -0.11464E-03 1421 0.147E-02 0.931E-03
RMM: 26 -0.107515253338E+04 -0.10670E-03 -0.11379E-03 1439 0.151E-02 0.989E-03
RMM: 27 -0.107515263987E+04 -0.10648E-03 -0.11316E-03 1444 0.148E-02 0.104E-02
RMM: 28 -0.107515274226E+04 -0.10239E-03 -0.10775E-03 1413 0.144E-02 0.109E-02
RMM: 29 -0.107515284577E+04 -0.10351E-03 -0.11039E-03 1423 0.146E-02 0.114E-02
RMM: 30 -0.107515294683E+04 -0.10106E-03 -0.10758E-03 1386 0.144E-02 0.120E-02
RMM: 31 -0.107515304585E+04 -0.99018E-04 -0.10706E-03 1434 0.155E-02 0.125E-02
RMM: 32 -0.107515314538E+04 -0.99533E-04 -0.10668E-03 1413 0.150E-02 0.130E-02
RMM: 33 -0.107515324241E+04 -0.97026E-04 -0.10360E-03 1408 0.145E-02 0.135E-02
RMM: 34 -0.107515333853E+04 -0.96127E-04 -0.10231E-03 1350 0.144E-02 0.141E-02
RMM: 35 -0.107515343204E+04 -0.93508E-04 -0.99531E-04 1417 0.152E-02
548 T= 686. E= -.10764008E+04 F= -.10751534E+04 E0= -.10751108E+04 EK= 0.13741E+02 SP= -.15E+02 SK= 0.16E-01
Information: wavefunction orthogonal band 657 0.8943
Information: wavefunction orthogonal band 659 0.8914
Information: wavefunction orthogonal band 660 0.8879
Information: wavefunction orthogonal band 661 0.8961
Information: wavefunction orthogonal band 662 0.8982
Information: wavefunction orthogonal band 663 0.8832
Information: wavefunction orthogonal band 664 0.8910
Information: wavefunction orthogonal band 665 0.8877
Information: wavefunction orthogonal band 672 0.8890
Information: wavefunction orthogonal band 723 0.8893
Information: wavefunction orthogonal band 654 0.8911
Information: wavefunction orthogonal band 655 0.8707
Information: wavefunction orthogonal band 656 0.8786
Information: wavefunction orthogonal band 657 0.8880
Information: wavefunction orthogonal band 659 0.8966
Information: wavefunction orthogonal band 660 0.8903
Information: wavefunction orthogonal band 671 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107517999458E+04 -0.26656E-01 -0.10721E+00 3366 0.109E+00 0.309E-01
RMM: 2 -0.107518562718E+04 -0.56326E-02 -0.74868E-02 4145 0.304E-01 0.237E-01
RMM: 3 -0.107518664724E+04 -0.10201E-02 -0.15882E-02 4122 0.108E-01 0.174E-01
RMM: 4 -0.107518681434E+04 -0.16710E-03 -0.53461E-03 3615 0.504E-02 0.975E-02
RMM: 5 -0.107518676098E+04 0.53357E-04 -0.22850E-03 3114 0.265E-02 0.362E-02
RMM: 6 -0.107518687968E+04 -0.11870E-03 -0.14639E-03 2244 0.156E-02 0.212E-02
RMM: 7 -0.107518700063E+04 -0.12094E-03 -0.13673E-03 2040 0.120E-02 0.112E-02
RMM: 8 -0.107518711438E+04 -0.11375E-03 -0.11906E-03 1991 0.108E-02 0.528E-03
RMM: 9 -0.107518723467E+04 -0.12029E-03 -0.12352E-03 1886 0.109E-02 0.301E-03
RMM: 10 -0.107518734977E+04 -0.11510E-03 -0.12001E-03 2011 0.127E-02 0.176E-03
RMM: 11 -0.107518746185E+04 -0.11208E-03 -0.11507E-03 1763 0.990E-03 0.156E-03
RMM: 12 -0.107518756891E+04 -0.10707E-03 -0.11184E-03 1761 0.126E-02 0.148E-03
RMM: 13 -0.107518767699E+04 -0.10807E-03 -0.11400E-03 1585 0.140E-02 0.176E-03
RMM: 14 -0.107518778371E+04 -0.10673E-03 -0.11261E-03 1506 0.149E-02 0.306E-03
RMM: 15 -0.107518789169E+04 -0.10797E-03 -0.11326E-03 1485 0.143E-02 0.302E-03
RMM: 16 -0.107518799554E+04 -0.10385E-03 -0.10926E-03 1481 0.139E-02 0.315E-03
RMM: 17 -0.107518810106E+04 -0.10552E-03 -0.11088E-03 1540 0.146E-02 0.304E-03
RMM: 18 -0.107518820425E+04 -0.10319E-03 -0.10824E-03 1477 0.141E-02 0.343E-03
RMM: 19 -0.107518830973E+04 -0.10549E-03 -0.11092E-03 1515 0.146E-02 0.400E-03
RMM: 20 -0.107518841197E+04 -0.10224E-03 -0.10633E-03 1385 0.130E-02 0.495E-03
RMM: 21 -0.107518851584E+04 -0.10387E-03 -0.10948E-03 1486 0.145E-02 0.565E-03
RMM: 22 -0.107518861897E+04 -0.10314E-03 -0.10841E-03 1424 0.145E-02 0.644E-03
RMM: 23 -0.107518872370E+04 -0.10473E-03 -0.11075E-03 1478 0.157E-02 0.728E-03
RMM: 24 -0.107518882872E+04 -0.10502E-03 -0.11097E-03 1478 0.155E-02 0.810E-03
RMM: 25 -0.107518893459E+04 -0.10587E-03 -0.11128E-03 1440 0.152E-02 0.894E-03
RMM: 26 -0.107518904130E+04 -0.10671E-03 -0.11219E-03 1452 0.154E-02 0.977E-03
RMM: 27 -0.107518915015E+04 -0.10885E-03 -0.11467E-03 1491 0.155E-02 0.106E-02
RMM: 28 -0.107518925845E+04 -0.10830E-03 -0.11306E-03 1405 0.142E-02 0.115E-02
RMM: 29 -0.107518936837E+04 -0.10992E-03 -0.11520E-03 1418 0.150E-02 0.124E-02
RMM: 30 -0.107518947955E+04 -0.11118E-03 -0.11810E-03 1437 0.155E-02 0.128E-02
RMM: 31 -0.107518958912E+04 -0.10957E-03 -0.11726E-03 1479 0.157E-02 0.132E-02
RMM: 32 -0.107518969561E+04 -0.10649E-03 -0.11324E-03 1400 0.149E-02 0.137E-02
RMM: 33 -0.107518980033E+04 -0.10472E-03 -0.11186E-03 1473 0.164E-02 0.144E-02
RMM: 34 -0.107518990303E+04 -0.10270E-03 -0.10958E-03 1392 0.150E-02 0.149E-02
RMM: 35 -0.107519000499E+04 -0.10196E-03 -0.10925E-03 1458 0.155E-02 0.153E-02
RMM: 36 -0.107519010534E+04 -0.10035E-03 -0.10712E-03 1442 0.153E-02 0.157E-02
RMM: 37 -0.107519020304E+04 -0.97699E-04 -0.10464E-03 1399 0.146E-02 0.161E-02
RMM: 38 -0.107519029876E+04 -0.95725E-04 -0.10237E-03 1371 0.144E-02 0.166E-02
RMM: 39 -0.107519039131E+04 -0.92541E-04 -0.98525E-04 1417 0.151E-02
549 T= 683. E= -.10764040E+04 F= -.10751904E+04 E0= -.10751474E+04 EK= 0.13676E+02 SP= -.15E+02 SK= 0.13E-01
Information: wavefunction orthogonal band 656 0.8999
Information: wavefunction orthogonal band 668 0.8969
Information: wavefunction orthogonal band 670 0.8972
Information: wavefunction orthogonal band 671 0.8912
Information: wavefunction orthogonal band 673 0.8989
Information: wavefunction orthogonal band 675 0.8876
Information: wavefunction orthogonal band 676 0.8961
Information: wavefunction orthogonal band 678 0.8931
Information: wavefunction orthogonal band 679 0.8880
Information: wavefunction orthogonal band 680 0.8951
Information: wavefunction orthogonal band 681 0.8973
Information: wavefunction orthogonal band 683 0.8888
Information: wavefunction orthogonal band 684 0.8927
Information: wavefunction orthogonal band 692 0.8993
Information: wavefunction orthogonal band 698 0.8970
Information: wavefunction orthogonal band 709 0.8974
Information: wavefunction orthogonal band 723 0.8994
Information: wavefunction orthogonal band 726 0.8980
Information: wavefunction orthogonal band 662 0.8962
Information: wavefunction orthogonal band 663 0.8886
Information: wavefunction orthogonal band 665 0.8966
Information: wavefunction orthogonal band 666 0.8968
Information: wavefunction orthogonal band 668 0.8935
Information: wavefunction orthogonal band 669 0.8939
Information: wavefunction orthogonal band 671 0.8956
Information: wavefunction orthogonal band 676 0.8829
Information: wavefunction orthogonal band 679 0.8903
Information: wavefunction orthogonal band 726 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107534598378E+04 -0.15569E+00 -0.10713E+00 3384 0.108E+00 0.319E-01
RMM: 2 -0.107535122088E+04 -0.52371E-02 -0.76548E-02 4140 0.303E-01 0.246E-01
RMM: 3 -0.107535216191E+04 -0.94103E-03 -0.17265E-02 4153 0.109E-01 0.161E-01
RMM: 4 -0.107535258061E+04 -0.41870E-03 -0.54192E-03 3585 0.503E-02 0.913E-02
RMM: 5 -0.107535244205E+04 0.13856E-03 -0.25722E-03 3068 0.275E-02 0.404E-02
RMM: 6 -0.107535255647E+04 -0.11442E-03 -0.15583E-03 2310 0.166E-02 0.181E-02
RMM: 7 -0.107535269995E+04 -0.14349E-03 -0.15092E-03 2148 0.135E-02 0.850E-03
RMM: 8 -0.107535281776E+04 -0.11781E-03 -0.12212E-03 1936 0.970E-03 0.604E-03
RMM: 9 -0.107535293457E+04 -0.11681E-03 -0.11894E-03 1811 0.103E-02 0.295E-03
RMM: 10 -0.107535304565E+04 -0.11109E-03 -0.11812E-03 2223 0.161E-02 0.188E-03
RMM: 11 -0.107535315218E+04 -0.10652E-03 -0.11150E-03 1870 0.117E-02 0.193E-03
RMM: 12 -0.107535324600E+04 -0.93823E-04 -0.98165E-04 1720 0.118E-02
550 T= 686. E= -.10764114E+04 F= -.10753532E+04 E0= -.10753124E+04 EK= 0.13743E+02 SP= -.15E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 685 0.8908
Information: wavefunction orthogonal band 686 0.8923
Information: wavefunction orthogonal band 687 0.8876
Information: wavefunction orthogonal band 688 0.8892
Information: wavefunction orthogonal band 689 0.8993
Information: wavefunction orthogonal band 690 0.8949
Information: wavefunction orthogonal band 692 0.8931
Information: wavefunction orthogonal band 693 0.8825
Information: wavefunction orthogonal band 694 0.8857
Information: wavefunction orthogonal band 696 0.8989
Information: wavefunction orthogonal band 697 0.8787
Information: wavefunction orthogonal band 698 0.8834
Information: wavefunction orthogonal band 699 0.8863
Information: wavefunction orthogonal band 701 0.8860
Information: wavefunction orthogonal band 702 0.8854
Information: wavefunction orthogonal band 703 0.8955
Information: wavefunction orthogonal band 704 0.8998
Information: wavefunction orthogonal band 705 0.8915
Information: wavefunction orthogonal band 706 0.8949
Information: wavefunction orthogonal band 707 0.8940
Information: wavefunction orthogonal band 708 0.8861
Information: wavefunction orthogonal band 709 0.8932
Information: wavefunction orthogonal band 710 0.8894
Information: wavefunction orthogonal band 711 0.8968
Information: wavefunction orthogonal band 712 0.8954
Information: wavefunction orthogonal band 713 0.8939
Information: wavefunction orthogonal band 714 0.8921
Information: wavefunction orthogonal band 715 0.8979
Information: wavefunction orthogonal band 716 0.8789
Information: wavefunction orthogonal band 717 0.8847
Information: wavefunction orthogonal band 719 0.8939
Information: wavefunction orthogonal band 720 0.8891
Information: wavefunction orthogonal band 721 0.8880
Information: wavefunction orthogonal band 722 0.8805
Information: wavefunction orthogonal band 723 0.8912
Information: wavefunction orthogonal band 652 0.8965
Information: wavefunction orthogonal band 670 0.8866
Information: wavefunction orthogonal band 674 0.8968
Information: wavefunction orthogonal band 675 0.8781
Information: wavefunction orthogonal band 676 0.8858
Information: wavefunction orthogonal band 682 0.8999
Information: wavefunction orthogonal band 686 0.8964
Information: wavefunction orthogonal band 696 0.8869
Information: wavefunction orthogonal band 698 0.8963
Information: wavefunction orthogonal band 712 0.8919
Information: wavefunction orthogonal band 714 0.8944
Information: wavefunction orthogonal band 717 0.8986
Information: wavefunction orthogonal band 721 0.8995
Information: wavefunction orthogonal band 722 0.8852
Information: wavefunction orthogonal band 724 0.9000
Information: wavefunction orthogonal band 726 0.8909
Information: wavefunction orthogonal band 730 0.8845
Information: wavefunction orthogonal band 731 0.8893
Information: wavefunction orthogonal band 732 0.8752
Information: wavefunction orthogonal band 734 0.8955
Information: wavefunction orthogonal band 760 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107549967947E+04 -0.14653E+00 -0.83791E-01 3417 0.960E-01 0.265E-01
RMM: 2 -0.107550406857E+04 -0.43891E-02 -0.61116E-02 4172 0.269E-01 0.206E-01
RMM: 3 -0.107550475991E+04 -0.69134E-03 -0.13582E-02 4075 0.955E-02 0.175E-01
RMM: 4 -0.107550479614E+04 -0.36230E-04 -0.51230E-03 3512 0.434E-02 0.919E-02
RMM: 5 -0.107550505528E+04 -0.25914E-03 -0.31435E-03 3062 0.267E-02 0.297E-02
RMM: 6 -0.107550526894E+04 -0.21365E-03 -0.22746E-03 2168 0.153E-02 0.156E-02
RMM: 7 -0.107550546618E+04 -0.19724E-03 -0.20329E-03 2060 0.116E-02 0.703E-03
RMM: 8 -0.107550565256E+04 -0.18638E-03 -0.18845E-03 1924 0.929E-03 0.459E-03
RMM: 9 -0.107550582567E+04 -0.17311E-03 -0.17515E-03 1813 0.983E-03 0.315E-03
RMM: 10 -0.107550599546E+04 -0.16979E-03 -0.17359E-03 1981 0.133E-02 0.144E-03
RMM: 11 -0.107550615826E+04 -0.16279E-03 -0.16843E-03 1946 0.136E-02 0.132E-03
RMM: 12 -0.107550630974E+04 -0.15148E-03 -0.15529E-03 1628 0.104E-02 0.158E-03
RMM: 13 -0.107550645538E+04 -0.14565E-03 -0.15272E-03 1574 0.140E-02 0.238E-03
RMM: 14 -0.107550659698E+04 -0.14159E-03 -0.14718E-03 1450 0.140E-02 0.268E-03
RMM: 15 -0.107550673450E+04 -0.13752E-03 -0.14437E-03 1538 0.152E-02 0.279E-03
RMM: 16 -0.107550686603E+04 -0.13153E-03 -0.13800E-03 1486 0.140E-02 0.283E-03
RMM: 17 -0.107550699365E+04 -0.12762E-03 -0.13417E-03 1514 0.146E-02 0.283E-03
RMM: 18 -0.107550711660E+04 -0.12295E-03 -0.12888E-03 1417 0.135E-02 0.309E-03
RMM: 19 -0.107550723348E+04 -0.11688E-03 -0.12289E-03 1398 0.137E-02 0.361E-03
RMM: 20 -0.107550734864E+04 -0.11516E-03 -0.12195E-03 1441 0.143E-02 0.413E-03
RMM: 21 -0.107550745893E+04 -0.11029E-03 -0.11660E-03 1437 0.138E-02 0.456E-03
RMM: 22 -0.107550756542E+04 -0.10649E-03 -0.11269E-03 1381 0.136E-02 0.509E-03
RMM: 23 -0.107550766903E+04 -0.10361E-03 -0.11077E-03 1458 0.151E-02 0.553E-03
RMM: 24 -0.107550776998E+04 -0.10095E-03 -0.10782E-03 1405 0.147E-02 0.604E-03
RMM: 25 -0.107550786768E+04 -0.97694E-04 -0.10456E-03 1422 0.150E-02 0.648E-03
RMM: 26 -0.107550796210E+04 -0.94419E-04 -0.10174E-03 1453 0.152E-02 0.693E-03
RMM: 27 -0.107550805436E+04 -0.92261E-04 -0.99001E-04 1430 0.150E-02
551 T= 689. E= -.10764317E+04 F= -.10755081E+04 E0= -.10754681E+04 EK= 0.13797E+02 SP= -.15E+02 SK= 0.89E-02
Information: wavefunction orthogonal band 657 0.8898
Information: wavefunction orthogonal band 658 0.8786
Information: wavefunction orthogonal band 653 0.8772
Information: wavefunction orthogonal band 654 0.8759
Information: wavefunction orthogonal band 655 0.8784
Information: wavefunction orthogonal band 656 0.8790
Information: wavefunction orthogonal band 657 0.8855
Information: wavefunction orthogonal band 658 0.8904
Information: wavefunction orthogonal band 659 0.8955
Information: wavefunction orthogonal band 660 0.8921
Information: wavefunction orthogonal band 661 0.8881
Information: wavefunction orthogonal band 662 0.8981
Information: wavefunction orthogonal band 663 0.8997
Information: wavefunction orthogonal band 667 0.8966
Information: wavefunction orthogonal band 767 0.8927
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107542494417E+04 0.83018E-01 -0.94603E-01 3384 0.997E-01 0.287E-01
RMM: 2 -0.107542948161E+04 -0.45374E-02 -0.61449E-02 4115 0.271E-01 0.223E-01
RMM: 3 -0.107543019269E+04 -0.71108E-03 -0.12259E-02 3931 0.963E-02 0.168E-01
RMM: 4 -0.107543017854E+04 0.14151E-04 -0.44671E-03 3432 0.472E-02 0.829E-02
RMM: 5 -0.107543020704E+04 -0.28503E-04 -0.16287E-03 2938 0.240E-02 0.397E-02
RMM: 6 -0.107543027730E+04 -0.70263E-04 -0.93034E-04 2223 0.146E-02
552 T= 681. E= -.10764321E+04 F= -.10754303E+04 E0= -.10753903E+04 EK= 0.13646E+02 SP= -.15E+02 SK= 0.70E-02
Information: wavefunction orthogonal band 657 0.8893
Information: wavefunction orthogonal band 658 0.8994
Information: wavefunction orthogonal band 659 0.8986
Information: wavefunction orthogonal band 660 0.8924
Information: wavefunction orthogonal band 654 0.8900
Information: wavefunction orthogonal band 757 0.8987
Information: wavefunction orthogonal band 778 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107513893328E+04 0.29127E+00 -0.11091E+00 3435 0.109E+00 0.320E-01
RMM: 2 -0.107514416910E+04 -0.52358E-02 -0.73080E-02 4116 0.301E-01 0.239E-01
RMM: 3 -0.107514504203E+04 -0.87294E-03 -0.17437E-02 4059 0.114E-01 0.140E-01
RMM: 4 -0.107514544517E+04 -0.40314E-03 -0.61992E-03 3682 0.529E-02 0.842E-02
RMM: 5 -0.107514545979E+04 -0.14618E-04 -0.28301E-03 2919 0.250E-02 0.480E-02
RMM: 6 -0.107514567318E+04 -0.21339E-03 -0.23879E-03 2606 0.180E-02 0.139E-02
RMM: 7 -0.107514585278E+04 -0.17960E-03 -0.18932E-03 1957 0.120E-02 0.109E-02
RMM: 8 -0.107514602389E+04 -0.17111E-03 -0.17766E-03 1975 0.125E-02 0.717E-03
RMM: 9 -0.107514619095E+04 -0.16706E-03 -0.16944E-03 2021 0.140E-02 0.416E-03
RMM: 10 -0.107514634812E+04 -0.15717E-03 -0.15888E-03 2029 0.122E-02 0.207E-03
RMM: 11 -0.107514649035E+04 -0.14223E-03 -0.14432E-03 1938 0.108E-02 0.197E-03
RMM: 12 -0.107514662233E+04 -0.13198E-03 -0.13465E-03 1835 0.113E-02 0.186E-03
RMM: 13 -0.107514674303E+04 -0.12070E-03 -0.12705E-03 1652 0.136E-02 0.213E-03
RMM: 14 -0.107514686033E+04 -0.11730E-03 -0.12590E-03 1638 0.153E-02 0.310E-03
RMM: 15 -0.107514696810E+04 -0.10777E-03 -0.11290E-03 1577 0.137E-02 0.293E-03
RMM: 16 -0.107514706882E+04 -0.10072E-03 -0.10686E-03 1634 0.145E-02 0.280E-03
RMM: 17 -0.107514716784E+04 -0.99019E-04 -0.10592E-03 1932 0.167E-02 0.207E-03
RMM: 18 -0.107514725989E+04 -0.92046E-04 -0.98040E-04 1575 0.138E-02
553 T= 665. E= -.10764169E+04 F= -.10751473E+04 E0= -.10751073E+04 EK= 0.13316E+02 SP= -.15E+02 SK= 0.43E-02
Information: wavefunction orthogonal band 758 0.8756
Information: wavefunction orthogonal band 761 0.8662
Information: wavefunction orthogonal band 763 0.8568
Information: wavefunction orthogonal band 766 0.8311
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107491020519E+04 0.23696E+00 -0.12207E+00 3447 0.113E+00 0.339E-01
RMM: 2 -0.107491647808E+04 -0.62729E-02 -0.81495E-02 4118 0.315E-01 0.252E-01
RMM: 3 -0.107491753672E+04 -0.10586E-02 -0.17859E-02 3999 0.119E-01 0.141E-01
RMM: 4 -0.107491792384E+04 -0.38711E-03 -0.49051E-03 3749 0.548E-02 0.835E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 5 -0.107491777535E+04 0.14849E-03 -0.17161E-03 2899 0.256E-02 0.432E-02
RMM: 6 -0.107491786163E+04 -0.86279E-04 -0.11558E-03 2398 0.171E-02 0.193E-02
RMM: 7 -0.107491793884E+04 -0.77211E-04 -0.91802E-04 2053 0.132E-02
554 T= 652. E= -.10764031E+04 F= -.10749179E+04 E0= -.10748781E+04 EK= 0.13058E+02 SP= -.15E+02 SK= 0.15E-02
Information: wavefunction orthogonal band 758 0.8393
Information: wavefunction orthogonal band 759 0.8908
Information: wavefunction orthogonal band 761 0.8584
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107494128642E+04 -0.23425E-01 -0.13282E+00 3391 0.116E+00 0.378E-01
RMM: 2 -0.107494759847E+04 -0.63121E-02 -0.86118E-02 4105 0.316E-01 0.284E-01
RMM: 3 -0.107494848984E+04 -0.89137E-03 -0.19197E-02 3916 0.123E-01 0.141E-01
RMM: 4 -0.107494910285E+04 -0.61300E-03 -0.69579E-03 3810 0.584E-02 0.857E-02
RMM: 5 -0.107494898032E+04 0.12252E-03 -0.24687E-03 2882 0.261E-02 0.496E-02
RMM: 6 -0.107494917952E+04 -0.19919E-03 -0.23827E-03 2713 0.189E-02 0.160E-02
RMM: 7 -0.107494932904E+04 -0.14952E-03 -0.16081E-03 2034 0.127E-02 0.122E-02
RMM: 8 -0.107494949181E+04 -0.16277E-03 -0.17236E-03 2027 0.128E-02 0.809E-03
RMM: 9 -0.107494963411E+04 -0.14230E-03 -0.14452E-03 2001 0.127E-02 0.451E-03
RMM: 10 -0.107494978665E+04 -0.15255E-03 -0.15639E-03 2028 0.122E-02 0.234E-03
RMM: 11 -0.107494991140E+04 -0.12475E-03 -0.12809E-03 1868 0.101E-02 0.195E-03
RMM: 12 -0.107495004312E+04 -0.13172E-03 -0.13571E-03 1838 0.113E-02 0.196E-03
RMM: 13 -0.107495015420E+04 -0.11108E-03 -0.11788E-03 1632 0.133E-02 0.221E-03
RMM: 14 -0.107495027607E+04 -0.12187E-03 -0.13060E-03 1659 0.156E-02 0.299E-03
RMM: 15 -0.107495037937E+04 -0.10330E-03 -0.11007E-03 1554 0.140E-02 0.322E-03
RMM: 16 -0.107495048627E+04 -0.10689E-03 -0.11314E-03 1480 0.142E-02 0.388E-03
RMM: 17 -0.107495058439E+04 -0.98122E-04 -0.10589E-03 1606 0.167E-02 0.439E-03
RMM: 18 -0.107495068608E+04 -0.10169E-03 -0.10804E-03 1525 0.144E-02 0.517E-03
RMM: 19 -0.107495077462E+04 -0.88537E-04 -0.94510E-04 1412 0.135E-02
555 T= 652. E= -.10764123E+04 F= -.10749508E+04 E0= -.10749109E+04 EK= 0.13063E+02 SP= -.15E+02 SK= 0.81E-04
Information: wavefunction orthogonal band 716 0.8996
Information: wavefunction orthogonal band 717 0.8990
Information: wavefunction orthogonal band 720 0.8980
Information: wavefunction orthogonal band 724 0.8987
Information: wavefunction orthogonal band 731 0.8882
Information: wavefunction orthogonal band 749 0.8982
Information: wavefunction orthogonal band 750 0.8859
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107508808286E+04 -0.13740E+00 -0.11733E+00 3357 0.108E+00 0.344E-01
RMM: 2 -0.107509342640E+04 -0.53435E-02 -0.73803E-02 4081 0.292E-01 0.256E-01
RMM: 3 -0.107509391760E+04 -0.49120E-03 -0.15192E-02 3883 0.108E-01 0.126E-01
RMM: 4 -0.107509444292E+04 -0.52532E-03 -0.60201E-03 3574 0.502E-02 0.704E-02
RMM: 5 -0.107509446325E+04 -0.20323E-04 -0.24545E-03 2782 0.238E-02 0.476E-02
RMM: 6 -0.107509466208E+04 -0.19884E-03 -0.23882E-03 2579 0.179E-02 0.151E-02
RMM: 7 -0.107509481573E+04 -0.15365E-03 -0.16563E-03 1940 0.121E-02 0.104E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 93
RMM: 8 -0.107509498625E+04 -0.17052E-03 -0.17926E-03 1918 0.120E-02 0.718E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 9 -0.107509513337E+04 -0.14711E-03 -0.15280E-03 1965 0.140E-02 0.454E-03
RMM: 10 -0.107509529378E+04 -0.16042E-03 -0.16600E-03 1975 0.125E-02 0.191E-03
RMM: 11 -0.107509542601E+04 -0.13223E-03 -0.13723E-03 1920 0.120E-02 0.179E-03
RMM: 12 -0.107509557004E+04 -0.14403E-03 -0.14981E-03 1902 0.126E-02 0.197E-03
RMM: 13 -0.107509568860E+04 -0.11855E-03 -0.12677E-03 1615 0.139E-02 0.279E-03
RMM: 14 -0.107509582058E+04 -0.13198E-03 -0.14083E-03 1649 0.166E-02 0.301E-03
RMM: 15 -0.107509593367E+04 -0.11309E-03 -0.12031E-03 1541 0.153E-02 0.363E-03
RMM: 16 -0.107509605225E+04 -0.11858E-03 -0.12552E-03 1468 0.149E-02 0.440E-03
RMM: 17 -0.107509615707E+04 -0.10482E-03 -0.11161E-03 1543 0.157E-02 0.487E-03
RMM: 18 -0.107509626728E+04 -0.11021E-03 -0.11722E-03 1477 0.155E-02 0.552E-03
RMM: 19 -0.107509636595E+04 -0.98666E-04 -0.10596E-03 1522 0.158E-02 0.611E-03
RMM: 20 -0.107509646766E+04 -0.10171E-03 -0.10805E-03 1445 0.143E-02 0.670E-03
RMM: 21 -0.107509655873E+04 -0.91075E-04 -0.98284E-04 1494 0.151E-02
556 T= 658. E= -.10764446E+04 F= -.10750966E+04 E0= -.10750566E+04 EK= 0.13181E+02 SP= -.15E+02 SK= 0.38E-03
Information: wavefunction orthogonal band 778 0.8743
Information: wavefunction orthogonal band 779 0.8442
Information: wavefunction orthogonal band 780 0.7975
Information: wavefunction orthogonal band 677 0.8920
Information: wavefunction orthogonal band 681 0.8895
Information: wavefunction orthogonal band 682 0.8948
Information: wavefunction orthogonal band 691 0.8954
Information: wavefunction orthogonal band 694 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107494421100E+04 0.15226E+00 -0.11209E+00 3348 0.109E+00 0.277E-01
RMM: 2 -0.107495014520E+04 -0.59342E-02 -0.75449E-02 4123 0.306E-01 0.221E-01
RMM: 3 -0.107495083494E+04 -0.68974E-03 -0.13766E-02 3920 0.106E-01 0.154E-01
RMM: 4 -0.107495113498E+04 -0.30004E-03 -0.57685E-03 3386 0.521E-02 0.645E-02
RMM: 5 -0.107495118378E+04 -0.48802E-04 -0.27613E-03 3247 0.285E-02 0.455E-02
RMM: 6 -0.107495128993E+04 -0.10616E-03 -0.18093E-03 2342 0.158E-02 0.288E-02
RMM: 7 -0.107495144396E+04 -0.15403E-03 -0.16858E-03 2432 0.153E-02 0.136E-02
RMM: 8 -0.107495158010E+04 -0.13614E-03 -0.14788E-03 1853 0.951E-03 0.715E-03
RMM: 9 -0.107495170415E+04 -0.12405E-03 -0.12865E-03 1792 0.912E-03 0.552E-03
RMM: 10 -0.107495183842E+04 -0.13428E-03 -0.13828E-03 2048 0.122E-02 0.687E-03
RMM: 11 -0.107495195113E+04 -0.11271E-03 -0.11895E-03 1819 0.993E-03 0.324E-03
RMM: 12 -0.107495206868E+04 -0.11755E-03 -0.12235E-03 1897 0.111E-02 0.184E-03
RMM: 13 -0.107495217310E+04 -0.10442E-03 -0.10926E-03 1618 0.115E-02 0.208E-03
RMM: 14 -0.107495228043E+04 -0.10733E-03 -0.11314E-03 1491 0.132E-02 0.271E-03
RMM: 15 -0.107495237862E+04 -0.98194E-04 -0.10569E-03 1583 0.149E-02 0.264E-03
RMM: 16 -0.107495247853E+04 -0.99906E-04 -0.10754E-03 1610 0.151E-02 0.267E-03
RMM: 17 -0.107495256854E+04 -0.90010E-04 -0.97938E-04 1643 0.156E-02
557 T= 652. E= -.10764356E+04 F= -.10749526E+04 E0= -.10749125E+04 EK= 0.13072E+02 SP= -.15E+02 SK= 0.23E-02
Information: wavefunction orthogonal band 666 0.8957
Information: wavefunction orthogonal band 669 0.8988
Information: wavefunction orthogonal band 661 0.8933
Information: wavefunction orthogonal band 662 0.8747
Information: wavefunction orthogonal band 666 0.8863
Information: wavefunction orthogonal band 676 0.8841
Information: wavefunction orthogonal band 678 0.8771
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107462367987E+04 0.32880E+00 -0.14666E+00 3381 0.124E+00 0.381E-01
RMM: 2 -0.107463015298E+04 -0.64731E-02 -0.95503E-02 4133 0.345E-01 0.288E-01
RMM: 3 -0.107463082565E+04 -0.67267E-03 -0.19120E-02 4074 0.122E-01 0.162E-01
RMM: 4 -0.107463137595E+04 -0.55031E-03 -0.67237E-03 3751 0.580E-02 0.973E-02
RMM: 5 -0.107463113712E+04 0.23883E-03 -0.22739E-03 3050 0.269E-02 0.538E-02
RMM: 6 -0.107463127763E+04 -0.14051E-03 -0.18417E-03 2671 0.177E-02 0.180E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107463140090E+04 -0.12327E-03 -0.13472E-03 1994 0.121E-02 0.122E-02
RMM: 8 -0.107463152101E+04 -0.12011E-03 -0.13065E-03 1912 0.111E-02 0.741E-03
RMM: 9 -0.107463163628E+04 -0.11527E-03 -0.12086E-03 1976 0.128E-02 0.385E-03
RMM: 10 -0.107463175481E+04 -0.11853E-03 -0.12476E-03 2030 0.127E-02 0.207E-03
RMM: 11 -0.107463185734E+04 -0.10253E-03 -0.10668E-03 1817 0.963E-03 0.193E-03
RMM: 12 -0.107463195911E+04 -0.10177E-03 -0.10758E-03 1776 0.115E-02 0.204E-03
RMM: 13 -0.107463205054E+04 -0.91431E-04 -0.98386E-04 1558 0.135E-02
558 T= 640. E= -.10764033E+04 F= -.10746321E+04 E0= -.10745920E+04 EK= 0.12832E+02 SP= -.15E+02 SK= 0.66E-02
Information: wavefunction orthogonal band 657 0.8979
Information: wavefunction orthogonal band 665 0.8863
Information: wavefunction orthogonal band 668 0.8843
Information: wavefunction orthogonal band 669 0.8924
Information: wavefunction orthogonal band 671 0.8908
Information: wavefunction orthogonal band 672 0.8658
Information: wavefunction orthogonal band 673 0.8998
Information: wavefunction orthogonal band 681 0.8986
Information: wavefunction orthogonal band 683 0.8900
Information: wavefunction orthogonal band 685 0.8980
Information: wavefunction orthogonal band 655 0.8904
Information: wavefunction orthogonal band 660 0.8796
Information: wavefunction orthogonal band 661 0.8829
Information: wavefunction orthogonal band 662 0.9000
Information: wavefunction orthogonal band 663 0.8952
Information: wavefunction orthogonal band 665 0.8967
Information: wavefunction orthogonal band 668 0.8849
Information: wavefunction orthogonal band 672 0.8971
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107454378872E+04 0.88170E-01 -0.10497E+00 3417 0.108E+00 0.279E-01
RMM: 2 -0.107454931173E+04 -0.55230E-02 -0.70917E-02 4108 0.299E-01 0.209E-01
RMM: 3 -0.107455049671E+04 -0.11850E-02 -0.15976E-02 4068 0.109E-01 0.147E-01
RMM: 4 -0.107455086480E+04 -0.36809E-03 -0.48861E-03 3618 0.483E-02 0.897E-02
RMM: 5 -0.107455081985E+04 0.44950E-04 -0.23882E-03 2981 0.265E-02 0.338E-02
RMM: 6 -0.107455097502E+04 -0.15517E-03 -0.17962E-03 2132 0.155E-02 0.191E-02
RMM: 7 -0.107455111547E+04 -0.14045E-03 -0.14828E-03 2046 0.132E-02 0.101E-02
RMM: 8 -0.107455125815E+04 -0.14268E-03 -0.14868E-03 1893 0.103E-02 0.478E-03
RMM: 9 -0.107455138160E+04 -0.12345E-03 -0.12669E-03 1832 0.109E-02 0.301E-03
RMM: 10 -0.107455151526E+04 -0.13366E-03 -0.14026E-03 2027 0.143E-02 0.172E-03
RMM: 11 -0.107455163001E+04 -0.11475E-03 -0.12093E-03 1954 0.130E-02 0.143E-03
RMM: 12 -0.107455174708E+04 -0.11706E-03 -0.12312E-03 1843 0.128E-02 0.171E-03
RMM: 13 -0.107455185128E+04 -0.10421E-03 -0.11161E-03 1702 0.149E-02 0.256E-03
RMM: 14 -0.107455196021E+04 -0.10893E-03 -0.11598E-03 1557 0.152E-02 0.285E-03
RMM: 15 -0.107455205850E+04 -0.98290E-04 -0.10563E-03 1513 0.157E-02 0.316E-03
RMM: 16 -0.107455216097E+04 -0.10247E-03 -0.11041E-03 1544 0.153E-02 0.358E-03
RMM: 17 -0.107455225305E+04 -0.92083E-04 -0.99676E-04 1429 0.136E-02
559 T= 640. E= -.10764074E+04 F= -.10745523E+04 E0= -.10745120E+04 EK= 0.12824E+02 SP= -.15E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 658 0.8853
Information: wavefunction orthogonal band 660 0.8807
Information: wavefunction orthogonal band 661 0.8995
Information: wavefunction orthogonal band 662 0.8568
Information: wavefunction orthogonal band 663 0.8818
Information: wavefunction orthogonal band 665 0.8394
Information: wavefunction orthogonal band 666 0.8763
Information: wavefunction orthogonal band 667 0.8774
Information: wavefunction orthogonal band 669 0.8723
Information: wavefunction orthogonal band 670 0.8866
Information: wavefunction orthogonal band 671 0.8988
Information: wavefunction orthogonal band 676 0.8893
Information: wavefunction orthogonal band 677 0.8779
Information: wavefunction orthogonal band 682 0.8946
Information: wavefunction orthogonal band 683 0.8997
Information: wavefunction orthogonal band 684 0.8854
Information: wavefunction orthogonal band 685 0.8940
Information: wavefunction orthogonal band 686 0.8697
Information: wavefunction orthogonal band 694 0.8883
Information: wavefunction orthogonal band 700 0.8947
Information: wavefunction orthogonal band 703 0.8947
Information: wavefunction orthogonal band 654 0.8710
Information: wavefunction orthogonal band 655 0.8723
Information: wavefunction orthogonal band 656 0.8923
Information: wavefunction orthogonal band 657 0.8802
Information: wavefunction orthogonal band 658 0.8745
Information: wavefunction orthogonal band 659 0.8863
Information: wavefunction orthogonal band 660 0.8768
Information: wavefunction orthogonal band 661 0.8880
Information: wavefunction orthogonal band 662 0.8813
Information: wavefunction orthogonal band 666 0.8773
Information: wavefunction orthogonal band 669 0.8990
Information: wavefunction orthogonal band 671 0.8936
Information: wavefunction orthogonal band 672 0.8928
Information: wavefunction orthogonal band 677 0.8815
Information: wavefunction orthogonal band 678 0.8925
Information: wavefunction orthogonal band 681 0.8967
Information: wavefunction orthogonal band 683 0.8892
Information: wavefunction orthogonal band 684 0.8973
Information: wavefunction orthogonal band 686 0.8927
Information: wavefunction orthogonal band 689 0.8971
Information: wavefunction orthogonal band 700 0.8896
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107468528214E+04 -0.13312E+00 -0.83821E-01 3393 0.960E-01 0.264E-01
RMM: 2 -0.107468989330E+04 -0.46112E-02 -0.57290E-02 4090 0.266E-01 0.195E-01
RMM: 3 -0.107469080987E+04 -0.91657E-03 -0.12380E-02 3919 0.945E-02 0.122E-01
RMM: 4 -0.107469126132E+04 -0.45144E-03 -0.49089E-03 3576 0.443E-02 0.738E-02
RMM: 5 -0.107469122572E+04 0.35601E-04 -0.23119E-03 2734 0.227E-02 0.301E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 6 -0.107469139884E+04 -0.17312E-03 -0.19889E-03 2149 0.148E-02 0.126E-02
RMM: 7 -0.107469156323E+04 -0.16439E-03 -0.17239E-03 2140 0.147E-02 0.545E-03
RMM: 8 -0.107469173485E+04 -0.17162E-03 -0.17443E-03 1886 0.103E-02 0.451E-03
RMM: 9 -0.107469188294E+04 -0.14809E-03 -0.15139E-03 1767 0.969E-03 0.310E-03
RMM: 10 -0.107469203864E+04 -0.15570E-03 -0.16107E-03 1980 0.126E-02 0.138E-03
RMM: 11 -0.107469217980E+04 -0.14116E-03 -0.14797E-03 1927 0.136E-02 0.151E-03
RMM: 12 -0.107469232780E+04 -0.14799E-03 -0.15378E-03 1857 0.123E-02 0.183E-03
RMM: 13 -0.107469245827E+04 -0.13048E-03 -0.13488E-03 1506 0.115E-02 0.272E-03
RMM: 14 -0.107469259550E+04 -0.13723E-03 -0.14447E-03 1547 0.148E-02 0.341E-03
RMM: 15 -0.107469272264E+04 -0.12714E-03 -0.13399E-03 1526 0.151E-02 0.404E-03
RMM: 16 -0.107469285301E+04 -0.13036E-03 -0.13759E-03 1561 0.155E-02 0.477E-03
RMM: 17 -0.107469297344E+04 -0.12043E-03 -0.12684E-03 1476 0.144E-02 0.542E-03
RMM: 18 -0.107469309519E+04 -0.12175E-03 -0.12840E-03 1476 0.150E-02 0.611E-03
RMM: 19 -0.107469320884E+04 -0.11365E-03 -0.12130E-03 1493 0.160E-02 0.681E-03
RMM: 20 -0.107469332527E+04 -0.11643E-03 -0.12422E-03 1507 0.163E-02 0.741E-03
RMM: 21 -0.107469343484E+04 -0.10957E-03 -0.11637E-03 1469 0.150E-02 0.805E-03
RMM: 22 -0.107469354373E+04 -0.10890E-03 -0.11516E-03 1454 0.145E-02 0.866E-03
RMM: 23 -0.107469364789E+04 -0.10415E-03 -0.11108E-03 1473 0.152E-02 0.927E-03
RMM: 24 -0.107469375126E+04 -0.10338E-03 -0.11003E-03 1436 0.145E-02 0.992E-03
RMM: 25 -0.107469385106E+04 -0.99801E-04 -0.10682E-03 1444 0.147E-02 0.105E-02
RMM: 26 -0.107469394793E+04 -0.96870E-04 -0.10493E-03 1430 0.149E-02 0.111E-02
RMM: 27 -0.107469404214E+04 -0.94206E-04 -0.10099E-03 1412 0.150E-02 0.117E-02
RMM: 28 -0.107469413329E+04 -0.91149E-04 -0.97312E-04 1388 0.146E-02
560 T= 652. E= -.10764180E+04 F= -.10746941E+04 E0= -.10746537E+04 EK= 0.13060E+02 SP= -.15E+02 SK= 0.23E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107490770365E+04 -0.21366E+00 -0.10175E+00 3352 0.104E+00 0.319E-01
RMM: 2 -0.107491273337E+04 -0.50297E-02 -0.68850E-02 4111 0.287E-01 0.240E-01
RMM: 3 -0.107491381909E+04 -0.10857E-02 -0.15752E-02 4078 0.104E-01 0.170E-01
RMM: 4 -0.107491389345E+04 -0.74355E-04 -0.53723E-03 3610 0.489E-02 0.921E-02
RMM: 5 -0.107491387679E+04 0.16655E-04 -0.21940E-03 2948 0.237E-02 0.333E-02
RMM: 6 -0.107491403974E+04 -0.16294E-03 -0.18223E-03 2245 0.146E-02 0.136E-02
RMM: 7 -0.107491418729E+04 -0.14756E-03 -0.15586E-03 2002 0.118E-02 0.824E-03
RMM: 8 -0.107491433480E+04 -0.14750E-03 -0.15139E-03 1867 0.101E-02 0.461E-03
RMM: 9 -0.107491447410E+04 -0.13930E-03 -0.14346E-03 1922 0.115E-02 0.172E-03
RMM: 10 -0.107491461464E+04 -0.14054E-03 -0.14610E-03 2008 0.127E-02 0.148E-03
RMM: 11 -0.107491474403E+04 -0.12939E-03 -0.13500E-03 1808 0.119E-02 0.154E-03
RMM: 12 -0.107491487220E+04 -0.12817E-03 -0.13349E-03 1708 0.124E-02 0.210E-03
RMM: 13 -0.107491499434E+04 -0.12214E-03 -0.12943E-03 1576 0.146E-02 0.290E-03
RMM: 14 -0.107491511559E+04 -0.12126E-03 -0.12768E-03 1469 0.141E-02 0.355E-03
RMM: 15 -0.107491523113E+04 -0.11554E-03 -0.12244E-03 1504 0.148E-02 0.427E-03
RMM: 16 -0.107491534382E+04 -0.11270E-03 -0.11978E-03 1440 0.147E-02 0.511E-03
RMM: 17 -0.107491545377E+04 -0.10995E-03 -0.11665E-03 1483 0.153E-02 0.575E-03
RMM: 18 -0.107491556143E+04 -0.10766E-03 -0.11480E-03 1428 0.146E-02 0.641E-03
RMM: 19 -0.107491566434E+04 -0.10291E-03 -0.10972E-03 1458 0.148E-02 0.716E-03
RMM: 20 -0.107491576667E+04 -0.10233E-03 -0.10936E-03 1500 0.149E-02 0.777E-03
RMM: 21 -0.107491586403E+04 -0.97362E-04 -0.10355E-03 1414 0.136E-02 0.843E-03
RMM: 22 -0.107491595940E+04 -0.95363E-04 -0.10139E-03 1408 0.136E-02 0.911E-03
RMM: 23 -0.107491605090E+04 -0.91503E-04 -0.97720E-04 1451 0.142E-02
561 T= 669. E= -.10764195E+04 F= -.10749161E+04 E0= -.10748759E+04 EK= 0.13412E+02 SP= -.15E+02 SK= 0.32E-01
Information: wavefunction orthogonal band 715 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107519048333E+04 -0.27452E+00 -0.98725E-01 3372 0.103E+00 0.277E-01
RMM: 2 -0.107519519978E+04 -0.47165E-02 -0.63991E-02 4112 0.286E-01 0.209E-01
RMM: 3 -0.107519619939E+04 -0.99961E-03 -0.14207E-02 4138 0.102E-01 0.147E-01
RMM: 4 -0.107519639059E+04 -0.19121E-03 -0.44794E-03 3644 0.466E-02 0.857E-02
RMM: 5 -0.107519638034E+04 0.10254E-04 -0.21509E-03 2904 0.239E-02 0.308E-02
RMM: 6 -0.107519650210E+04 -0.12176E-03 -0.14256E-03 2115 0.150E-02 0.144E-02
RMM: 7 -0.107519664252E+04 -0.14042E-03 -0.14855E-03 2075 0.136E-02 0.814E-03
RMM: 8 -0.107519676057E+04 -0.11805E-03 -0.12158E-03 1858 0.936E-03 0.443E-03
RMM: 9 -0.107519688658E+04 -0.12601E-03 -0.12881E-03 1794 0.978E-03 0.260E-03
RMM: 10 -0.107519699802E+04 -0.11144E-03 -0.11632E-03 1937 0.118E-02 0.130E-03
RMM: 11 -0.107519711328E+04 -0.11526E-03 -0.12024E-03 1819 0.114E-02 0.123E-03
RMM: 12 -0.107519721648E+04 -0.10320E-03 -0.10870E-03 1825 0.127E-02 0.155E-03
RMM: 13 -0.107519732343E+04 -0.10695E-03 -0.11355E-03 1545 0.132E-02 0.268E-03
RMM: 14 -0.107519741985E+04 -0.96414E-04 -0.10244E-03 1482 0.139E-02 0.302E-03
RMM: 15 -0.107519751986E+04 -0.10001E-03 -0.10708E-03 1477 0.153E-02 0.355E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 79
RMM: 16 -0.107519761171E+04 -0.91849E-04 -0.10006E-03 1461 0.155E-02 0.418E-03
RMM: 17 -0.107519770552E+04 -0.93812E-04 -0.10088E-03 1461 0.146E-02 0.498E-03
RMM: 18 -0.107519779068E+04 -0.85157E-04 -0.91010E-04 1395 0.140E-02
562 T= 691. E= -.10764284E+04 F= -.10751978E+04 E0= -.10751581E+04 EK= 0.13836E+02 SP= -.15E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 661 0.8967
Information: wavefunction orthogonal band 656 0.8974
Information: wavefunction orthogonal band 660 0.8960
Information: wavefunction orthogonal band 662 0.8997
Information: wavefunction orthogonal band 664 0.8994
Information: wavefunction orthogonal band 667 0.8911
Information: wavefunction orthogonal band 669 0.8966
Information: wavefunction orthogonal band 676 0.8848
Information: wavefunction orthogonal band 684 0.8945
Information: wavefunction orthogonal band 698 0.8974
Information: wavefunction orthogonal band 704 0.8964
Information: wavefunction orthogonal band 712 0.8995
Information: wavefunction orthogonal band 713 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107544389036E+04 -0.24618E+00 -0.10577E+00 3377 0.106E+00 0.307E-01
RMM: 2 -0.107544866712E+04 -0.47768E-02 -0.69162E-02 4088 0.290E-01 0.229E-01
RMM: 3 -0.107544946100E+04 -0.79388E-03 -0.14766E-02 4014 0.104E-01 0.138E-01
RMM: 4 -0.107544994637E+04 -0.48537E-03 -0.54385E-03 3692 0.495E-02 0.865E-02
RMM: 5 -0.107544984452E+04 0.10185E-03 -0.24083E-03 2920 0.245E-02 0.402E-02
RMM: 6 -0.107544999836E+04 -0.15384E-03 -0.17592E-03 2256 0.157E-02 0.142E-02
RMM: 7 -0.107545015825E+04 -0.15989E-03 -0.16650E-03 2082 0.130E-02 0.938E-03
RMM: 8 -0.107545030154E+04 -0.14329E-03 -0.14917E-03 1879 0.102E-02 0.507E-03
RMM: 9 -0.107545044822E+04 -0.14669E-03 -0.15036E-03 1899 0.117E-02 0.249E-03
RMM: 10 -0.107545058937E+04 -0.14115E-03 -0.14705E-03 2090 0.141E-02 0.182E-03
RMM: 11 -0.107545072866E+04 -0.13929E-03 -0.14449E-03 1883 0.121E-02 0.165E-03
RMM: 12 -0.107545085823E+04 -0.12957E-03 -0.13471E-03 1818 0.123E-02 0.184E-03
RMM: 13 -0.107545098748E+04 -0.12925E-03 -0.13606E-03 1605 0.141E-02 0.265E-03
RMM: 14 -0.107545111325E+04 -0.12576E-03 -0.13359E-03 1622 0.159E-02 0.287E-03
RMM: 15 -0.107545123716E+04 -0.12391E-03 -0.13066E-03 1516 0.146E-02 0.350E-03
RMM: 16 -0.107545135524E+04 -0.11808E-03 -0.12524E-03 1527 0.151E-02 0.400E-03
RMM: 17 -0.107545147435E+04 -0.11912E-03 -0.12682E-03 1523 0.155E-02 0.482E-03
RMM: 18 -0.107545158716E+04 -0.11281E-03 -0.12094E-03 1470 0.150E-02 0.528E-03
RMM: 19 -0.107545169783E+04 -0.11067E-03 -0.12082E-03 1502 0.161E-02 0.601E-03
RMM: 20 -0.107545180717E+04 -0.10934E-03 -0.11705E-03 1530 0.157E-02 0.653E-03
RMM: 21 -0.107545191325E+04 -0.10608E-03 -0.11324E-03 1467 0.149E-02 0.722E-03
RMM: 22 -0.107545201725E+04 -0.10400E-03 -0.11196E-03 1515 0.154E-02 0.774E-03
RMM: 23 -0.107545211717E+04 -0.99927E-04 -0.10867E-03 1475 0.151E-02 0.836E-03
RMM: 24 -0.107545221439E+04 -0.97212E-04 -0.10399E-03 1428 0.151E-02 0.895E-03
RMM: 25 -0.107545231192E+04 -0.97529E-04 -0.10489E-03 1487 0.159E-02 0.954E-03
RMM: 26 -0.107545240473E+04 -0.92816E-04 -0.10021E-03 1443 0.154E-02 0.101E-02
RMM: 27 -0.107545249770E+04 -0.92964E-04 -0.10175E-03 1492 0.162E-02 0.107E-02
RMM: 28 -0.107545258565E+04 -0.87954E-04 -0.95150E-04 1426 0.148E-02
563 T= 711. E= -.10764426E+04 F= -.10754526E+04 E0= -.10754129E+04 EK= 0.14239E+02 SP= -.15E+02 SK= 0.37E-01
Information: wavefunction orthogonal band 656 0.8581
Information: wavefunction orthogonal band 657 0.8886
Information: wavefunction orthogonal band 658 0.8887
Information: wavefunction orthogonal band 659 0.8981
Information: wavefunction orthogonal band 662 0.8987
Information: wavefunction orthogonal band 664 0.8934
Information: wavefunction orthogonal band 665 0.8942
Information: wavefunction orthogonal band 676 0.8978
Information: wavefunction orthogonal band 654 0.8888
Information: wavefunction orthogonal band 657 0.8696
Information: wavefunction orthogonal band 658 0.8684
Information: wavefunction orthogonal band 662 0.8928
Information: wavefunction orthogonal band 678 0.8942
Information: wavefunction orthogonal band 690 0.8989
Information: wavefunction orthogonal band 730 0.8901
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107549742092E+04 -0.44923E-01 -0.10950E+00 3397 0.107E+00 0.313E-01
RMM: 2 -0.107550250508E+04 -0.50842E-02 -0.73006E-02 4090 0.295E-01 0.237E-01
RMM: 3 -0.107550318138E+04 -0.67631E-03 -0.15482E-02 4004 0.106E-01 0.140E-01
RMM: 4 -0.107550344270E+04 -0.26132E-03 -0.46367E-03 3484 0.479E-02 0.615E-02
RMM: 5 -0.107550360240E+04 -0.15970E-03 -0.24428E-03 2908 0.240E-02 0.415E-02
RMM: 6 -0.107550371511E+04 -0.11271E-03 -0.16216E-03 2085 0.152E-02 0.164E-02
RMM: 7 -0.107550388038E+04 -0.16527E-03 -0.17385E-03 2159 0.151E-02 0.630E-03
RMM: 8 -0.107550402703E+04 -0.14665E-03 -0.14849E-03 1874 0.970E-03 0.499E-03
RMM: 9 -0.107550417712E+04 -0.15009E-03 -0.15323E-03 1800 0.100E-02 0.348E-03
RMM: 10 -0.107550431500E+04 -0.13788E-03 -0.14373E-03 2087 0.141E-02 0.147E-03
RMM: 11 -0.107550446061E+04 -0.14561E-03 -0.15144E-03 1899 0.134E-02 0.146E-03
RMM: 12 -0.107550459234E+04 -0.13173E-03 -0.13640E-03 1783 0.119E-02 0.164E-03
RMM: 13 -0.107550472822E+04 -0.13588E-03 -0.14267E-03 1622 0.140E-02 0.237E-03
RMM: 14 -0.107550485576E+04 -0.12754E-03 -0.13390E-03 1520 0.146E-02 0.254E-03
RMM: 15 -0.107550498846E+04 -0.13271E-03 -0.14036E-03 1699 0.166E-02 0.258E-03
RMM: 16 -0.107550511302E+04 -0.12456E-03 -0.13040E-03 1563 0.144E-02 0.266E-03
RMM: 17 -0.107550524034E+04 -0.12732E-03 -0.13447E-03 1623 0.156E-02 0.275E-03
RMM: 18 -0.107550535889E+04 -0.11855E-03 -0.12433E-03 1442 0.135E-02 0.297E-03
RMM: 19 -0.107550548040E+04 -0.12151E-03 -0.12936E-03 1561 0.159E-02 0.334E-03
RMM: 20 -0.107550559671E+04 -0.11631E-03 -0.12313E-03 1504 0.148E-02 0.385E-03
RMM: 21 -0.107550571327E+04 -0.11657E-03 -0.12359E-03 1533 0.148E-02 0.427E-03
RMM: 22 -0.107550582391E+04 -0.11064E-03 -0.11655E-03 1421 0.140E-02 0.481E-03
RMM: 23 -0.107550593544E+04 -0.11153E-03 -0.11851E-03 1504 0.157E-02 0.530E-03
RMM: 24 -0.107550604362E+04 -0.10817E-03 -0.11541E-03 1449 0.153E-02 0.580E-03
RMM: 25 -0.107550615054E+04 -0.10693E-03 -0.11411E-03 1428 0.153E-02 0.629E-03
RMM: 26 -0.107550625575E+04 -0.10521E-03 -0.11275E-03 1495 0.160E-02 0.677E-03
RMM: 27 -0.107550635912E+04 -0.10337E-03 -0.11008E-03 1450 0.149E-02 0.724E-03
RMM: 28 -0.107550645819E+04 -0.99073E-04 -0.10555E-03 1400 0.150E-02 0.776E-03
RMM: 29 -0.107550655922E+04 -0.10103E-03 -0.10874E-03 1504 0.168E-02 0.821E-03
RMM: 30 -0.107550665672E+04 -0.97494E-04 -0.10427E-03 1444 0.152E-02 0.868E-03
RMM: 31 -0.107550675294E+04 -0.96223E-04 -0.10313E-03 1434 0.152E-02 0.914E-03
RMM: 32 -0.107550684711E+04 -0.94163E-04 -0.10152E-03 1434 0.157E-02 0.961E-03
RMM: 33 -0.107550693911E+04 -0.92006E-04 -0.98614E-04 1406 0.153E-02
564 T= 721. E= -.10764475E+04 F= -.10755069E+04 E0= -.10754671E+04 EK= 0.14450E+02 SP= -.15E+02 SK= 0.34E-01
Information: wavefunction orthogonal band 666 0.8985
Information: wavefunction orthogonal band 669 0.8930
Information: wavefunction orthogonal band 675 0.8991
Information: wavefunction orthogonal band 679 0.8993
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107532343895E+04 0.18341E+00 -0.12636E+00 3362 0.114E+00 0.346E-01
RMM: 2 -0.107532916847E+04 -0.57295E-02 -0.84236E-02 4098 0.322E-01 0.257E-01
RMM: 3 -0.107533017116E+04 -0.10027E-02 -0.18110E-02 4117 0.117E-01 0.177E-01
RMM: 4 -0.107533022626E+04 -0.55099E-04 -0.64357E-03 3630 0.550E-02 0.966E-02
RMM: 5 -0.107533022039E+04 0.58629E-05 -0.24739E-03 3078 0.259E-02 0.447E-02
RMM: 6 -0.107533038963E+04 -0.16924E-03 -0.19153E-03 2515 0.163E-02 0.162E-02
RMM: 7 -0.107533054260E+04 -0.15296E-03 -0.16812E-03 2038 0.124E-02 0.987E-03
RMM: 8 -0.107533069402E+04 -0.15142E-03 -0.15766E-03 1909 0.111E-02 0.602E-03
RMM: 9 -0.107533084968E+04 -0.15565E-03 -0.16137E-03 2031 0.132E-02 0.290E-03
RMM: 10 -0.107533100035E+04 -0.15067E-03 -0.15454E-03 1891 0.108E-02 0.195E-03
RMM: 11 -0.107533114480E+04 -0.14446E-03 -0.14849E-03 1825 0.107E-02 0.145E-03
RMM: 12 -0.107533128765E+04 -0.14285E-03 -0.14867E-03 1877 0.134E-02 0.110E-03
RMM: 13 -0.107533142606E+04 -0.13841E-03 -0.14428E-03 1546 0.127E-02 0.125E-03
RMM: 14 -0.107533156204E+04 -0.13598E-03 -0.14345E-03 1521 0.146E-02 0.203E-03
RMM: 15 -0.107533169509E+04 -0.13306E-03 -0.13969E-03 1459 0.147E-02 0.265E-03
RMM: 16 -0.107533182571E+04 -0.13061E-03 -0.13765E-03 1491 0.161E-02 0.331E-03
RMM: 17 -0.107533195637E+04 -0.13066E-03 -0.13843E-03 1542 0.169E-02 0.391E-03
RMM: 18 -0.107533208360E+04 -0.12723E-03 -0.13425E-03 1451 0.150E-02 0.453E-03
RMM: 19 -0.107533220929E+04 -0.12569E-03 -0.13298E-03 1522 0.153E-02 0.521E-03
RMM: 20 -0.107533233033E+04 -0.12104E-03 -0.12715E-03 1407 0.143E-02 0.589E-03
RMM: 21 -0.107533245206E+04 -0.12173E-03 -0.12980E-03 1498 0.164E-02 0.649E-03
RMM: 22 -0.107533257076E+04 -0.11870E-03 -0.12594E-03 1469 0.152E-02 0.709E-03
RMM: 23 -0.107533268665E+04 -0.11589E-03 -0.12280E-03 1459 0.148E-02 0.770E-03
RMM: 24 -0.107533280126E+04 -0.11461E-03 -0.12150E-03 1448 0.152E-02 0.832E-03
RMM: 25 -0.107533291230E+04 -0.11104E-03 -0.11767E-03 1406 0.145E-02 0.892E-03
RMM: 26 -0.107533302328E+04 -0.11098E-03 -0.11861E-03 1469 0.158E-02 0.948E-03
RMM: 27 -0.107533313061E+04 -0.10732E-03 -0.11419E-03 1416 0.153E-02 0.101E-02
RMM: 28 -0.107533323727E+04 -0.10667E-03 -0.11426E-03 1440 0.160E-02 0.107E-02
RMM: 29 -0.107533334161E+04 -0.10434E-03 -0.11168E-03 1415 0.153E-02 0.112E-02
RMM: 30 -0.107533344403E+04 -0.10242E-03 -0.10962E-03 1422 0.152E-02 0.118E-02
RMM: 31 -0.107533354449E+04 -0.10046E-03 -0.10737E-03 1412 0.148E-02 0.123E-02
RMM: 32 -0.107533364312E+04 -0.98635E-04 -0.10537E-03 1407 0.148E-02 0.129E-02
RMM: 33 -0.107533373981E+04 -0.96687E-04 -0.10339E-03 1386 0.148E-02 0.134E-02
RMM: 34 -0.107533383454E+04 -0.94728E-04 -0.10147E-03 1393 0.149E-02 0.140E-02
RMM: 35 -0.107533392831E+04 -0.93768E-04 -0.10121E-03 1436 0.156E-02 0.145E-02
RMM: 36 -0.107533402000E+04 -0.91688E-04 -0.98536E-04 1374 0.146E-02
565 T= 721. E= -.10764249E+04 F= -.10753340E+04 E0= -.10752941E+04 EK= 0.14453E+02 SP= -.16E+02 SK= 0.30E-01
Information: wavefunction orthogonal band 669 0.8960
Information: wavefunction orthogonal band 671 0.8969
Information: wavefunction orthogonal band 673 0.8960
Information: wavefunction orthogonal band 685 0.8946
Information: wavefunction orthogonal band 668 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107523795170E+04 0.95977E-01 -0.14842E+00 3353 0.124E+00 0.387E-01
RMM: 2 -0.107524488155E+04 -0.69299E-02 -0.10083E-01 4128 0.348E-01 0.297E-01
RMM: 3 -0.107524581347E+04 -0.93192E-03 -0.20958E-02 4044 0.126E-01 0.167E-01
RMM: 4 -0.107524639016E+04 -0.57669E-03 -0.69873E-03 3726 0.600E-02 0.882E-02
RMM: 5 -0.107524625036E+04 0.13980E-03 -0.25085E-03 3054 0.275E-02 0.485E-02
RMM: 6 -0.107524638559E+04 -0.13524E-03 -0.18861E-03 2619 0.180E-02 0.128E-02
RMM: 7 -0.107524653178E+04 -0.14619E-03 -0.15352E-03 1989 0.119E-02 0.730E-03
RMM: 8 -0.107524667366E+04 -0.14188E-03 -0.14500E-03 1958 0.111E-02 0.500E-03
RMM: 9 -0.107524681125E+04 -0.13759E-03 -0.14092E-03 1914 0.114E-02 0.228E-03
RMM: 10 -0.107524694418E+04 -0.13293E-03 -0.13755E-03 1933 0.115E-02 0.206E-03
RMM: 11 -0.107524707083E+04 -0.12664E-03 -0.13070E-03 1852 0.101E-02 0.185E-03
RMM: 12 -0.107524719288E+04 -0.12205E-03 -0.12662E-03 1737 0.112E-02 0.199E-03
RMM: 13 -0.107524730958E+04 -0.11671E-03 -0.12307E-03 1538 0.129E-02 0.281E-03
RMM: 14 -0.107524742773E+04 -0.11814E-03 -0.12636E-03 1632 0.163E-02 0.284E-03
RMM: 15 -0.107524754018E+04 -0.11246E-03 -0.11955E-03 1468 0.142E-02 0.342E-03
RMM: 16 -0.107524764961E+04 -0.10942E-03 -0.11656E-03 1459 0.145E-02 0.417E-03
RMM: 17 -0.107524775751E+04 -0.10790E-03 -0.11508E-03 1541 0.157E-02 0.436E-03
RMM: 18 -0.107524786293E+04 -0.10542E-03 -0.11278E-03 1515 0.154E-02 0.466E-03
RMM: 19 -0.107524796338E+04 -0.10045E-03 -0.10725E-03 1478 0.142E-02 0.472E-03
RMM: 20 -0.107524806326E+04 -0.99880E-04 -0.10733E-03 1630 0.151E-02 0.446E-03
RMM: 21 -0.107524815960E+04 -0.96337E-04 -0.10326E-03 1554 0.145E-02 0.446E-03
RMM: 22 -0.107524825360E+04 -0.94008E-04 -0.10095E-03 1491 0.148E-02 0.479E-03
RMM: 23 -0.107524834664E+04 -0.93041E-04 -0.10062E-03 1530 0.150E-02 0.528E-03
RMM: 24 -0.107524843471E+04 -0.88065E-04 -0.93914E-04 1413 0.131E-02
566 T= 725. E= -.10764185E+04 F= -.10752484E+04 E0= -.10752088E+04 EK= 0.14518E+02 SP= -.16E+02 SK= 0.26E-01
Information: wavefunction orthogonal band 656 0.8589
Information: wavefunction orthogonal band 657 0.8798
Information: wavefunction orthogonal band 658 0.8863
Information: wavefunction orthogonal band 662 0.8872
Information: wavefunction orthogonal band 663 0.8983
Information: wavefunction orthogonal band 673 0.8912
Information: wavefunction orthogonal band 689 0.8989
Information: wavefunction orthogonal band 654 0.8188
Information: wavefunction orthogonal band 655 0.8571
Information: wavefunction orthogonal band 656 0.8393
Information: wavefunction orthogonal band 657 0.8398
Information: wavefunction orthogonal band 658 0.8571
Information: wavefunction orthogonal band 659 0.8376
Information: wavefunction orthogonal band 660 0.8553
Information: wavefunction orthogonal band 661 0.8535
Information: wavefunction orthogonal band 662 0.8504
Information: wavefunction orthogonal band 663 0.8775
Information: wavefunction orthogonal band 664 0.8709
Information: wavefunction orthogonal band 665 0.8797
Information: wavefunction orthogonal band 667 0.8983
Information: wavefunction orthogonal band 668 0.8980
Information: wavefunction orthogonal band 672 0.8947
Information: wavefunction orthogonal band 682 0.8965
Information: wavefunction orthogonal band 692 0.8863
Information: wavefunction orthogonal band 704 0.8952
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107532364930E+04 -0.75303E-01 -0.12420E+00 3378 0.113E+00 0.369E-01
RMM: 2 -0.107532957859E+04 -0.59293E-02 -0.85820E-02 4144 0.315E-01 0.279E-01
RMM: 3 -0.107533049195E+04 -0.91336E-03 -0.19302E-02 4035 0.119E-01 0.178E-01
RMM: 4 -0.107533095340E+04 -0.46145E-03 -0.77371E-03 3692 0.584E-02 0.106E-01
RMM: 5 -0.107533081750E+04 0.13589E-03 -0.30662E-03 3070 0.281E-02 0.501E-02
RMM: 6 -0.107533101736E+04 -0.19986E-03 -0.23690E-03 2673 0.178E-02 0.192E-02
RMM: 7 -0.107533121034E+04 -0.19298E-03 -0.20554E-03 2043 0.122E-02 0.118E-02
RMM: 8 -0.107533139359E+04 -0.18325E-03 -0.19077E-03 1968 0.108E-02 0.722E-03
RMM: 9 -0.107533157915E+04 -0.18556E-03 -0.19030E-03 1952 0.118E-02 0.311E-03
RMM: 10 -0.107533176038E+04 -0.18123E-03 -0.18586E-03 1975 0.120E-02 0.191E-03
RMM: 11 -0.107533193427E+04 -0.17388E-03 -0.17778E-03 1761 0.986E-03 0.168E-03
RMM: 12 -0.107533210186E+04 -0.16760E-03 -0.17300E-03 1791 0.117E-02 0.173E-03
RMM: 13 -0.107533226454E+04 -0.16267E-03 -0.16795E-03 1478 0.119E-02 0.235E-03
RMM: 14 -0.107533242606E+04 -0.16153E-03 -0.16819E-03 1552 0.146E-02 0.282E-03
RMM: 15 -0.107533258341E+04 -0.15735E-03 -0.16388E-03 1433 0.140E-02 0.348E-03
RMM: 16 -0.107533273587E+04 -0.15246E-03 -0.15884E-03 1438 0.143E-02 0.412E-03
RMM: 17 -0.107533288654E+04 -0.15067E-03 -0.15751E-03 1491 0.152E-02 0.485E-03
RMM: 18 -0.107533303245E+04 -0.14591E-03 -0.15227E-03 1446 0.150E-02 0.568E-03
RMM: 19 -0.107533317638E+04 -0.14393E-03 -0.15120E-03 1506 0.160E-02 0.651E-03
RMM: 20 -0.107533331764E+04 -0.14126E-03 -0.14766E-03 1464 0.154E-02 0.745E-03
RMM: 21 -0.107533345438E+04 -0.13674E-03 -0.14250E-03 1475 0.149E-02 0.847E-03
RMM: 22 -0.107533359013E+04 -0.13575E-03 -0.14233E-03 1508 0.160E-02 0.948E-03
RMM: 23 -0.107533372155E+04 -0.13142E-03 -0.13793E-03 1507 0.155E-02 0.104E-02
RMM: 24 -0.107533385031E+04 -0.12876E-03 -0.13596E-03 1451 0.156E-02 0.110E-02
RMM: 25 -0.107533397595E+04 -0.12564E-03 -0.13279E-03 1459 0.155E-02 0.116E-02
RMM: 26 -0.107533409811E+04 -0.12216E-03 -0.12918E-03 1415 0.155E-02 0.122E-02
RMM: 27 -0.107533421952E+04 -0.12141E-03 -0.12924E-03 1501 0.163E-02 0.128E-02
RMM: 28 -0.107533433650E+04 -0.11698E-03 -0.12391E-03 1408 0.152E-02 0.134E-02
RMM: 29 -0.107533445058E+04 -0.11408E-03 -0.12158E-03 1436 0.156E-02 0.140E-02
RMM: 30 -0.107533456329E+04 -0.11272E-03 -0.12001E-03 1456 0.159E-02 0.145E-02
RMM: 31 -0.107533467339E+04 -0.11009E-03 -0.11732E-03 1440 0.157E-02 0.151E-02
RMM: 32 -0.107533478068E+04 -0.10729E-03 -0.11447E-03 1423 0.153E-02 0.157E-02
RMM: 33 -0.107533488570E+04 -0.10502E-03 -0.11215E-03 1418 0.154E-02 0.162E-02
RMM: 34 -0.107533498900E+04 -0.10330E-03 -0.11094E-03 1425 0.158E-02 0.168E-02
RMM: 35 -0.107533508998E+04 -0.10098E-03 -0.10813E-03 1419 0.152E-02 0.173E-02
RMM: 36 -0.107533518886E+04 -0.98883E-04 -0.10618E-03 1419 0.155E-02 0.179E-02
RMM: 37 -0.107533528556E+04 -0.96705E-04 -0.10420E-03 1401 0.154E-02 0.184E-02
RMM: 38 -0.107533538016E+04 -0.94595E-04 -0.10152E-03 1390 0.151E-02 0.189E-02
RMM: 39 -0.107533547295E+04 -0.92792E-04 -0.10002E-03 1416 0.153E-02 0.194E-02
RMM: 40 -0.107533556306E+04 -0.90109E-04 -0.96917E-04 1377 0.147E-02
567 T= 734. E= -.10764498E+04 F= -.10753356E+04 E0= -.10752962E+04 EK= 0.14709E+02 SP= -.16E+02 SK= 0.21E-01
Information: wavefunction orthogonal band 656 0.8831
Information: wavefunction orthogonal band 762 0.8957
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107516918229E+04 0.16629E+00 -0.10541E+00 3371 0.108E+00 0.295E-01
RMM: 2 -0.107517461495E+04 -0.54327E-02 -0.72469E-02 4132 0.304E-01 0.220E-01
RMM: 3 -0.107517543574E+04 -0.82079E-03 -0.14603E-02 4038 0.108E-01 0.163E-01
RMM: 4 -0.107517558665E+04 -0.15091E-03 -0.53967E-03 3653 0.499E-02 0.948E-02
RMM: 5 -0.107517561594E+04 -0.29292E-04 -0.25111E-03 3109 0.273E-02 0.387E-02
RMM: 6 -0.107517576368E+04 -0.14775E-03 -0.17141E-03 2211 0.159E-02 0.266E-02
RMM: 7 -0.107517588479E+04 -0.12110E-03 -0.14819E-03 1995 0.121E-02 0.125E-02
RMM: 8 -0.107517602545E+04 -0.14066E-03 -0.14629E-03 2039 0.116E-02 0.437E-03
RMM: 9 -0.107517616056E+04 -0.13511E-03 -0.13874E-03 1816 0.104E-02 0.321E-03
RMM: 10 -0.107517629498E+04 -0.13443E-03 -0.13995E-03 1993 0.126E-02 0.168E-03
RMM: 11 -0.107517642359E+04 -0.12861E-03 -0.13363E-03 1870 0.119E-02 0.123E-03
RMM: 12 -0.107517655132E+04 -0.12773E-03 -0.13537E-03 1829 0.144E-02 0.135E-03
RMM: 13 -0.107517667596E+04 -0.12465E-03 -0.13215E-03 1565 0.142E-02 0.193E-03
RMM: 14 -0.107517680088E+04 -0.12492E-03 -0.13181E-03 1521 0.147E-02 0.265E-03
RMM: 15 -0.107517692365E+04 -0.12277E-03 -0.13064E-03 1473 0.150E-02 0.317E-03
RMM: 16 -0.107517704277E+04 -0.11912E-03 -0.12742E-03 1435 0.149E-02 0.382E-03
RMM: 17 -0.107517716258E+04 -0.11981E-03 -0.12703E-03 1506 0.161E-02 0.437E-03
RMM: 18 -0.107517728166E+04 -0.11908E-03 -0.12619E-03 1487 0.157E-02 0.497E-03
RMM: 19 -0.107517739909E+04 -0.11743E-03 -0.12422E-03 1459 0.147E-02 0.558E-03
RMM: 20 -0.107517751409E+04 -0.11499E-03 -0.12121E-03 1412 0.142E-02 0.617E-03
RMM: 21 -0.107517762860E+04 -0.11451E-03 -0.12190E-03 1462 0.152E-02 0.677E-03
RMM: 22 -0.107517774076E+04 -0.11216E-03 -0.11885E-03 1409 0.147E-02 0.736E-03
RMM: 23 -0.107517785288E+04 -0.11212E-03 -0.12011E-03 1518 0.161E-02 0.795E-03
RMM: 24 -0.107517796296E+04 -0.11007E-03 -0.11701E-03 1420 0.149E-02 0.851E-03
RMM: 25 -0.107517807250E+04 -0.10955E-03 -0.11675E-03 1451 0.154E-02 0.910E-03
RMM: 26 -0.107517818003E+04 -0.10753E-03 -0.11511E-03 1451 0.156E-02 0.964E-03
RMM: 27 -0.107517828767E+04 -0.10764E-03 -0.11495E-03 1461 0.156E-02 0.102E-02
RMM: 28 -0.107517839309E+04 -0.10541E-03 -0.11191E-03 1418 0.146E-02 0.108E-02
RMM: 29 -0.107517849660E+04 -0.10352E-03 -0.10992E-03 1388 0.145E-02 0.113E-02
RMM: 30 -0.107517860007E+04 -0.10347E-03 -0.11040E-03 1425 0.152E-02 0.118E-02
RMM: 31 -0.107517870134E+04 -0.10127E-03 -0.10799E-03 1380 0.147E-02 0.124E-02
RMM: 32 -0.107517880216E+04 -0.10081E-03 -0.10772E-03 1395 0.150E-02 0.129E-02
RMM: 33 -0.107517890125E+04 -0.99095E-04 -0.10607E-03 1396 0.150E-02 0.134E-02
RMM: 34 -0.107517899955E+04 -0.98300E-04 -0.10522E-03 1418 0.149E-02 0.139E-02
RMM: 35 -0.107517909729E+04 -0.97741E-04 -0.10452E-03 1405 0.149E-02 0.144E-02
RMM: 36 -0.107517919335E+04 -0.96058E-04 -0.10327E-03 1384 0.148E-02 0.149E-02
RMM: 37 -0.107517928796E+04 -0.94613E-04 -0.10126E-03 1350 0.144E-02 0.154E-02
RMM: 38 -0.107517938081E+04 -0.92845E-04 -0.99505E-04 1357 0.147E-02
568 T= 732. E= -.10764475E+04 F= -.10751794E+04 E0= -.10751404E+04 EK= 0.14675E+02 SP= -.16E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 780 0.8976
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107473629942E+04 0.44299E+00 -0.14913E+00 3354 0.128E+00 0.372E-01
RMM: 2 -0.107474263563E+04 -0.63362E-02 -0.95227E-02 4155 0.358E-01 0.275E-01
RMM: 3 -0.107474336212E+04 -0.72650E-03 -0.18559E-02 4105 0.124E-01 0.167E-01
RMM: 4 -0.107474389338E+04 -0.53126E-03 -0.72848E-03 3688 0.596E-02 0.915E-02
RMM: 5 -0.107474377716E+04 0.11623E-03 -0.29691E-03 3162 0.289E-02 0.517E-02
RMM: 6 -0.107474391234E+04 -0.13518E-03 -0.20856E-03 2642 0.183E-02 0.254E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107474408878E+04 -0.17644E-03 -0.18377E-03 2118 0.129E-02 0.925E-03
RMM: 8 -0.107474425201E+04 -0.16323E-03 -0.16842E-03 1937 0.997E-03 0.683E-03
RMM: 9 -0.107474441117E+04 -0.15916E-03 -0.16211E-03 1867 0.107E-02 0.507E-03
RMM: 10 -0.107474457448E+04 -0.16331E-03 -0.17054E-03 2238 0.159E-02 0.297E-03
RMM: 11 -0.107474472877E+04 -0.15428E-03 -0.15940E-03 1888 0.113E-02 0.205E-03
RMM: 12 -0.107474488055E+04 -0.15178E-03 -0.15762E-03 1905 0.127E-02 0.196E-03
RMM: 13 -0.107474502611E+04 -0.14556E-03 -0.15162E-03 1512 0.128E-02 0.253E-03
RMM: 14 -0.107474517548E+04 -0.14937E-03 -0.15825E-03 1629 0.166E-02 0.286E-03
RMM: 15 -0.107474531893E+04 -0.14345E-03 -0.15362E-03 1556 0.151E-02 0.332E-03
RMM: 16 -0.107474545971E+04 -0.14077E-03 -0.14683E-03 1435 0.138E-02 0.387E-03
RMM: 17 -0.107474559890E+04 -0.13919E-03 -0.14692E-03 1568 0.159E-02 0.450E-03
RMM: 18 -0.107474573676E+04 -0.13786E-03 -0.14509E-03 1528 0.160E-02 0.484E-03
RMM: 19 -0.107474587326E+04 -0.13650E-03 -0.14440E-03 1607 0.162E-02 0.512E-03
RMM: 20 -0.107474600612E+04 -0.13286E-03 -0.13961E-03 1559 0.148E-02 0.528E-03
RMM: 21 -0.107474613754E+04 -0.13142E-03 -0.13877E-03 1579 0.155E-02 0.559E-03
RMM: 22 -0.107474626696E+04 -0.12942E-03 -0.13695E-03 1511 0.156E-02 0.605E-03
RMM: 23 -0.107474639446E+04 -0.12750E-03 -0.13518E-03 1492 0.155E-02 0.659E-03
RMM: 24 -0.107474651965E+04 -0.12520E-03 -0.13267E-03 1469 0.150E-02 0.714E-03
RMM: 25 -0.107474664236E+04 -0.12271E-03 -0.12931E-03 1446 0.149E-02 0.772E-03
RMM: 26 -0.107474676429E+04 -0.12193E-03 -0.12915E-03 1455 0.157E-02 0.827E-03
RMM: 27 -0.107474688430E+04 -0.12001E-03 -0.12740E-03 1461 0.157E-02 0.881E-03
RMM: 28 -0.107474700241E+04 -0.11811E-03 -0.12589E-03 1481 0.156E-02 0.937E-03
RMM: 29 -0.107474711784E+04 -0.11542E-03 -0.12219E-03 1416 0.152E-02 0.996E-03
RMM: 30 -0.107474723262E+04 -0.11478E-03 -0.12267E-03 1462 0.161E-02 0.106E-02
RMM: 31 -0.107474734509E+04 -0.11247E-03 -0.11955E-03 1445 0.152E-02 0.111E-02
RMM: 32 -0.107474745643E+04 -0.11134E-03 -0.11848E-03 1454 0.155E-02 0.117E-02
RMM: 33 -0.107474756624E+04 -0.10981E-03 -0.11697E-03 1441 0.153E-02 0.122E-02
RMM: 34 -0.107474767332E+04 -0.10708E-03 -0.11399E-03 1393 0.150E-02 0.128E-02
RMM: 35 -0.107474778011E+04 -0.10679E-03 -0.11431E-03 1475 0.163E-02 0.133E-02
RMM: 36 -0.107474788586E+04 -0.10574E-03 -0.11328E-03 1455 0.156E-02 0.138E-02
RMM: 37 -0.107474798909E+04 -0.10324E-03 -0.11055E-03 1412 0.151E-02 0.144E-02
RMM: 38 -0.107474809084E+04 -0.10175E-03 -0.10885E-03 1431 0.151E-02 0.149E-02
RMM: 39 -0.107474819200E+04 -0.10117E-03 -0.10848E-03 1431 0.155E-02 0.154E-02
RMM: 40 -0.107474829146E+04 -0.99460E-04 -0.10674E-03 1414 0.151E-02 0.159E-02
RMM: 41 -0.107474838910E+04 -0.97640E-04 -0.10454E-03 1399 0.149E-02 0.164E-02
RMM: 42 -0.107474848541E+04 -0.96303E-04 -0.10384E-03 1426 0.156E-02 0.170E-02
RMM: 43 -0.107474858084E+04 -0.95438E-04 -0.10300E-03 1421 0.156E-02 0.175E-02
RMM: 44 -0.107474867542E+04 -0.94578E-04 -0.10212E-03 1412 0.154E-02 0.179E-02
RMM: 45 -0.107474876740E+04 -0.91982E-04 -0.98775E-04 1379 0.150E-02
569 T= 718. E= -.10764099E+04 F= -.10747488E+04 E0= -.10747105E+04 EK= 0.14385E+02 SP= -.16E+02 SK= 0.13E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107449597432E+04 0.25270E+00 -0.13155E+00 3346 0.122E+00 0.309E-01
RMM: 2 -0.107450244487E+04 -0.64705E-02 -0.86844E-02 4144 0.340E-01 0.236E-01
RMM: 3 -0.107450350120E+04 -0.10563E-02 -0.17074E-02 4118 0.120E-01 0.174E-01
RMM: 4 -0.107450372816E+04 -0.22696E-03 -0.54614E-03 3660 0.555E-02 0.937E-02
RMM: 5 -0.107450370715E+04 0.21011E-04 -0.24009E-03 3134 0.291E-02 0.406E-02
RMM: 6 -0.107450379787E+04 -0.90714E-04 -0.13403E-03 2243 0.163E-02 0.244E-02
RMM: 7 -0.107450391934E+04 -0.12147E-03 -0.13314E-03 2075 0.134E-02 0.136E-02
RMM: 8 -0.107450402048E+04 -0.10115E-03 -0.10979E-03 1895 0.104E-02 0.584E-03
RMM: 9 -0.107450412875E+04 -0.10827E-03 -0.11169E-03 1834 0.112E-02 0.354E-03
RMM: 10 -0.107450423456E+04 -0.10581E-03 -0.11242E-03 2059 0.147E-02 0.175E-03
RMM: 11 -0.107450433620E+04 -0.10164E-03 -0.10647E-03 1827 0.111E-02 0.146E-03
RMM: 12 -0.107450443132E+04 -0.95124E-04 -0.10063E-03 1723 0.125E-02 0.154E-03
RMM: 13 -0.107450452630E+04 -0.94979E-04 -0.10168E-03 1533 0.141E-02 0.191E-03
RMM: 14 -0.107450462065E+04 -0.94348E-04 -0.10185E-03 1564 0.159E-02 0.245E-03
RMM: 15 -0.107450471395E+04 -0.93305E-04 -0.99849E-04 1419 0.141E-02
570 T= 711. E= -.10764041E+04 F= -.10745047E+04 E0= -.10744669E+04 EK= 0.14240E+02 SP= -.16E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 656 0.8678
Information: wavefunction orthogonal band 657 0.8645
Information: wavefunction orthogonal band 658 0.8746
Information: wavefunction orthogonal band 659 0.8709
Information: wavefunction orthogonal band 660 0.8941
Information: wavefunction orthogonal band 662 0.8904
Information: wavefunction orthogonal band 663 0.8879
Information: wavefunction orthogonal band 664 0.8848
Information: wavefunction orthogonal band 665 0.8916
Information: wavefunction orthogonal band 666 0.8773
Information: wavefunction orthogonal band 667 0.8844
Information: wavefunction orthogonal band 668 0.8833
Information: wavefunction orthogonal band 669 0.8783
Information: wavefunction orthogonal band 670 0.8841
Information: wavefunction orthogonal band 671 0.8781
Information: wavefunction orthogonal band 672 0.8985
Information: wavefunction orthogonal band 673 0.8976
Information: wavefunction orthogonal band 675 0.8921
Information: wavefunction orthogonal band 677 0.8969
Information: wavefunction orthogonal band 654 0.8653
Information: wavefunction orthogonal band 655 0.8781
Information: wavefunction orthogonal band 656 0.8686
Information: wavefunction orthogonal band 657 0.8817
Information: wavefunction orthogonal band 658 0.8843
Information: wavefunction orthogonal band 659 0.8699
Information: wavefunction orthogonal band 660 0.8745
Information: wavefunction orthogonal band 661 0.8836
Information: wavefunction orthogonal band 662 0.8881
Information: wavefunction orthogonal band 663 0.8961
Information: wavefunction orthogonal band 664 0.8809
Information: wavefunction orthogonal band 665 0.8952
Information: wavefunction orthogonal band 666 0.8980
Information: wavefunction orthogonal band 667 0.8922
Information: wavefunction orthogonal band 670 0.8879
Information: wavefunction orthogonal band 748 0.8984
Information: wavefunction orthogonal band 749 0.8988
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107455181525E+04 -0.47195E-01 -0.92986E-01 3359 0.104E+00 0.260E-01
RMM: 2 -0.107455686821E+04 -0.50530E-02 -0.65513E-02 4134 0.287E-01 0.190E-01
RMM: 3 -0.107455799261E+04 -0.11244E-02 -0.14545E-02 4042 0.102E-01 0.134E-01
RMM: 4 -0.107455841308E+04 -0.42047E-03 -0.54784E-03 3549 0.479E-02 0.646E-02
RMM: 5 -0.107455859154E+04 -0.17846E-03 -0.33651E-03 2974 0.250E-02 0.292E-02
RMM: 6 -0.107455880069E+04 -0.20915E-03 -0.24591E-03 2133 0.157E-02 0.177E-02
RMM: 7 -0.107455904654E+04 -0.24585E-03 -0.25521E-03 2211 0.156E-02 0.900E-03
RMM: 8 -0.107455926681E+04 -0.22027E-03 -0.22495E-03 1915 0.948E-03 0.531E-03
RMM: 9 -0.107455949090E+04 -0.22409E-03 -0.22637E-03 1807 0.961E-03 0.372E-03
RMM: 10 -0.107455970227E+04 -0.21137E-03 -0.21564E-03 2069 0.135E-02 0.190E-03
RMM: 11 -0.107455991696E+04 -0.21469E-03 -0.22090E-03 1924 0.139E-02 0.183E-03
RMM: 12 -0.107456011917E+04 -0.20220E-03 -0.20802E-03 1790 0.127E-02 0.219E-03
RMM: 13 -0.107456032175E+04 -0.20258E-03 -0.20894E-03 1582 0.136E-02 0.314E-03
RMM: 14 -0.107456051699E+04 -0.19524E-03 -0.20260E-03 1519 0.151E-02 0.364E-03
RMM: 15 -0.107456071268E+04 -0.19569E-03 -0.20277E-03 1518 0.153E-02 0.405E-03
RMM: 16 -0.107456090309E+04 -0.19041E-03 -0.19831E-03 1565 0.155E-02 0.421E-03
RMM: 17 -0.107456109036E+04 -0.18727E-03 -0.19439E-03 1467 0.143E-02 0.431E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 18 -0.107456127401E+04 -0.18366E-03 -0.19107E-03 1575 0.152E-02 0.401E-03
RMM: 19 -0.107456145538E+04 -0.18137E-03 -0.18821E-03 1531 0.144E-02 0.389E-03
RMM: 20 -0.107456163127E+04 -0.17588E-03 -0.18261E-03 1494 0.139E-02 0.374E-03
RMM: 21 -0.107456180582E+04 -0.17455E-03 -0.18191E-03 1514 0.148E-02 0.379E-03
RMM: 22 -0.107456197547E+04 -0.16965E-03 -0.17639E-03 1457 0.143E-02 0.420E-03
RMM: 23 -0.107456214498E+04 -0.16951E-03 -0.17663E-03 1498 0.151E-02 0.497E-03
RMM: 24 -0.107456230908E+04 -0.16410E-03 -0.17100E-03 1484 0.143E-02 0.525E-03
RMM: 25 -0.107456247073E+04 -0.16165E-03 -0.16817E-03 1429 0.145E-02 0.590E-03
RMM: 26 -0.107456262978E+04 -0.15905E-03 -0.16645E-03 1466 0.155E-02 0.657E-03
RMM: 27 -0.107456278641E+04 -0.15663E-03 -0.16410E-03 1428 0.151E-02 0.719E-03
RMM: 28 -0.107456293989E+04 -0.15349E-03 -0.16098E-03 1461 0.154E-02 0.777E-03
RMM: 29 -0.107456308996E+04 -0.15007E-03 -0.15787E-03 1439 0.157E-02 0.837E-03
RMM: 30 -0.107456323848E+04 -0.14852E-03 -0.15631E-03 1452 0.160E-02 0.897E-03
RMM: 31 -0.107456338460E+04 -0.14612E-03 -0.15333E-03 1462 0.155E-02 0.959E-03
RMM: 32 -0.107456352690E+04 -0.14230E-03 -0.14926E-03 1430 0.152E-02 0.102E-02
RMM: 33 -0.107456366798E+04 -0.14108E-03 -0.14864E-03 1465 0.160E-02 0.108E-02
RMM: 34 -0.107456380510E+04 -0.13712E-03 -0.14428E-03 1434 0.155E-02 0.114E-02
RMM: 35 -0.107456394148E+04 -0.13638E-03 -0.14395E-03 1443 0.161E-02 0.120E-02
RMM: 36 -0.107456407524E+04 -0.13376E-03 -0.14098E-03 1449 0.157E-02 0.125E-02
RMM: 37 -0.107456420617E+04 -0.13094E-03 -0.13818E-03 1422 0.154E-02 0.131E-02
RMM: 38 -0.107456433521E+04 -0.12904E-03 -0.13663E-03 1441 0.158E-02 0.137E-02
RMM: 39 -0.107456446124E+04 -0.12603E-03 -0.13327E-03 1409 0.154E-02 0.142E-02
RMM: 40 -0.107456458601E+04 -0.12478E-03 -0.13231E-03 1443 0.158E-02 0.148E-02
RMM: 41 -0.107456470853E+04 -0.12252E-03 -0.13011E-03 1433 0.155E-02 0.153E-02
RMM: 42 -0.107456482700E+04 -0.11847E-03 -0.12588E-03 1391 0.152E-02 0.159E-02
RMM: 43 -0.107456494563E+04 -0.11863E-03 -0.12622E-03 1439 0.163E-02 0.164E-02
RMM: 44 -0.107456506160E+04 -0.11597E-03 -0.12320E-03 1436 0.154E-02 0.169E-02
RMM: 45 -0.107456517545E+04 -0.11385E-03 -0.12051E-03 1382 0.148E-02 0.174E-02
RMM: 46 -0.107456528718E+04 -0.11173E-03 -0.11839E-03 1379 0.149E-02 0.179E-02
RMM: 47 -0.107456539762E+04 -0.11045E-03 -0.11694E-03 1388 0.150E-02 0.186E-02
RMM: 48 -0.107456550500E+04 -0.10738E-03 -0.11398E-03 1326 0.144E-02 0.191E-02
RMM: 49 -0.107456561027E+04 -0.10526E-03 -0.11234E-03 1386 0.153E-02 0.196E-02
RMM: 50 -0.107456571458E+04 -0.10432E-03 -0.11168E-03 1397 0.155E-02 0.201E-02
RMM: 51 -0.107456581700E+04 -0.10241E-03 -0.10974E-03 1387 0.150E-02 0.206E-02
RMM: 52 -0.107456591647E+04 -0.99479E-04 -0.10598E-03 1334 0.144E-02 0.210E-02
RMM: 53 -0.107456601451E+04 -0.98036E-04 -0.10522E-03 1387 0.153E-02 0.214E-02
RMM: 54 -0.107456611105E+04 -0.96544E-04 -0.10402E-03 1384 0.152E-02 0.218E-02
RMM: 55 -0.107456620593E+04 -0.94878E-04 -0.10184E-03 1382 0.148E-02 0.222E-02
RMM: 56 -0.107456629886E+04 -0.92925E-04 -0.99369E-04 1361 0.146E-02
571 T= 718. E= -.10764157E+04 F= -.10745663E+04 E0= -.10745276E+04 EK= 0.14381E+02 SP= -.16E+02 SK= 0.10E-01
Information: wavefunction orthogonal band 773 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107479007832E+04 -0.22387E+00 -0.10531E+00 3331 0.107E+00 0.341E-01
RMM: 2 -0.107479506392E+04 -0.49856E-02 -0.71824E-02 4130 0.292E-01 0.254E-01
RMM: 3 -0.107479602548E+04 -0.96155E-03 -0.16074E-02 4112 0.105E-01 0.168E-01
RMM: 4 -0.107479625210E+04 -0.22662E-03 -0.59755E-03 3617 0.510E-02 0.887E-02
RMM: 5 -0.107479621342E+04 0.38681E-04 -0.25043E-03 2988 0.253E-02 0.374E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 6 -0.107479638158E+04 -0.16816E-03 -0.19838E-03 2372 0.157E-02 0.177E-02
RMM: 7 -0.107479654572E+04 -0.16414E-03 -0.17631E-03 2041 0.123E-02 0.908E-03
RMM: 8 -0.107479671017E+04 -0.16445E-03 -0.16933E-03 1943 0.108E-02 0.518E-03
RMM: 9 -0.107479687249E+04 -0.16231E-03 -0.16538E-03 1897 0.114E-02 0.251E-03
RMM: 10 -0.107479703526E+04 -0.16278E-03 -0.16802E-03 2062 0.136E-02 0.145E-03
RMM: 11 -0.107479718959E+04 -0.15433E-03 -0.15879E-03 1783 0.114E-02 0.133E-03
RMM: 12 -0.107479734297E+04 -0.15338E-03 -0.15945E-03 1782 0.135E-02 0.156E-03
RMM: 13 -0.107479749200E+04 -0.14903E-03 -0.15646E-03 1537 0.143E-02 0.234E-03
RMM: 14 -0.107479764226E+04 -0.15026E-03 -0.15686E-03 1549 0.150E-02 0.284E-03
RMM: 15 -0.107479778778E+04 -0.14553E-03 -0.15235E-03 1474 0.145E-02 0.340E-03
RMM: 16 -0.107479793195E+04 -0.14417E-03 -0.15104E-03 1451 0.152E-02 0.411E-03
RMM: 17 -0.107479807388E+04 -0.14192E-03 -0.14971E-03 1502 0.160E-02 0.462E-03
RMM: 18 -0.107479821460E+04 -0.14072E-03 -0.14889E-03 1508 0.159E-02 0.510E-03
RMM: 19 -0.107479835039E+04 -0.13579E-03 -0.14458E-03 1532 0.160E-02 0.567E-03
RMM: 20 -0.107479848717E+04 -0.13677E-03 -0.14391E-03 1506 0.155E-02 0.625E-03
RMM: 21 -0.107479861955E+04 -0.13238E-03 -0.13899E-03 1447 0.148E-02 0.692E-03
RMM: 22 -0.107479875045E+04 -0.13090E-03 -0.13812E-03 1461 0.153E-02 0.745E-03
RMM: 23 -0.107479887993E+04 -0.12948E-03 -0.13687E-03 1511 0.158E-02 0.809E-03
RMM: 24 -0.107479900615E+04 -0.12622E-03 -0.13323E-03 1441 0.150E-02 0.872E-03
RMM: 25 -0.107479913145E+04 -0.12530E-03 -0.13314E-03 1479 0.160E-02 0.929E-03
RMM: 26 -0.107479925456E+04 -0.12311E-03 -0.13035E-03 1448 0.157E-02 0.992E-03
RMM: 27 -0.107479937540E+04 -0.12083E-03 -0.12836E-03 1451 0.157E-02 0.105E-02
RMM: 28 -0.107479949519E+04 -0.11979E-03 -0.12706E-03 1476 0.156E-02 0.111E-02
RMM: 29 -0.107479961215E+04 -0.11696E-03 -0.12358E-03 1407 0.149E-02 0.117E-02
RMM: 30 -0.107479972746E+04 -0.11531E-03 -0.12263E-03 1437 0.155E-02 0.123E-02
RMM: 31 -0.107479983999E+04 -0.11253E-03 -0.11954E-03 1423 0.151E-02 0.129E-02
RMM: 32 -0.107479995248E+04 -0.11249E-03 -0.11956E-03 1448 0.155E-02 0.134E-02
RMM: 33 -0.107480006137E+04 -0.10890E-03 -0.11570E-03 1394 0.151E-02 0.140E-02
RMM: 34 -0.107480016918E+04 -0.10781E-03 -0.11522E-03 1436 0.157E-02 0.146E-02
RMM: 35 -0.107480027577E+04 -0.10658E-03 -0.11394E-03 1452 0.157E-02 0.151E-02
RMM: 36 -0.107480037991E+04 -0.10414E-03 -0.11120E-03 1404 0.153E-02 0.157E-02
RMM: 37 -0.107480048236E+04 -0.10245E-03 -0.10978E-03 1422 0.158E-02 0.162E-02
RMM: 38 -0.107480058364E+04 -0.10128E-03 -0.10880E-03 1442 0.158E-02 0.168E-02
RMM: 39 -0.107480068221E+04 -0.98569E-04 -0.10550E-03 1391 0.151E-02 0.173E-02
RMM: 40 -0.107480078012E+04 -0.97911E-04 -0.10490E-03 1417 0.155E-02 0.178E-02
RMM: 41 -0.107480087655E+04 -0.96432E-04 -0.10352E-03 1425 0.154E-02 0.184E-02
RMM: 42 -0.107480097065E+04 -0.94098E-04 -0.10075E-03 1404 0.149E-02 0.189E-02
RMM: 43 -0.107480106375E+04 -0.93104E-04 -0.99897E-04 1423 0.151E-02
572 T= 733. E= -.10764238E+04 F= -.10748011E+04 E0= -.10747617E+04 EK= 0.14691E+02 SP= -.16E+02 SK= 0.79E-02
Information: wavefunction orthogonal band 774 0.8991
Information: wavefunction orthogonal band 776 0.8949
Information: wavefunction orthogonal band 750 0.8850
Information: wavefunction orthogonal band 761 0.8996
Information: wavefunction orthogonal band 762 0.8801
Information: wavefunction orthogonal band 765 0.8889
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107507851447E+04 -0.27754E+00 -0.94361E-01 3356 0.101E+00 0.288E-01
RMM: 2 -0.107508321294E+04 -0.46985E-02 -0.65367E-02 4124 0.282E-01 0.214E-01
RMM: 3 -0.107508425197E+04 -0.10390E-02 -0.15281E-02 4118 0.100E-01 0.154E-01
RMM: 4 -0.107508445359E+04 -0.20162E-03 -0.53069E-03 3563 0.465E-02 0.819E-02
RMM: 5 -0.107508458243E+04 -0.12884E-03 -0.31546E-03 3066 0.267E-02 0.310E-02
RMM: 6 -0.107508477928E+04 -0.19685E-03 -0.22256E-03 2169 0.156E-02 0.195E-02
RMM: 7 -0.107508497970E+04 -0.20043E-03 -0.21433E-03 2046 0.127E-02 0.107E-02
RMM: 8 -0.107508517112E+04 -0.19142E-03 -0.19652E-03 2004 0.111E-02 0.366E-03
RMM: 9 -0.107508536305E+04 -0.19193E-03 -0.19532E-03 1845 0.112E-02 0.270E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 10 -0.107508554722E+04 -0.18417E-03 -0.18970E-03 2000 0.134E-02 0.186E-03
RMM: 11 -0.107508572724E+04 -0.18001E-03 -0.18477E-03 1852 0.117E-02 0.135E-03
RMM: 12 -0.107508589787E+04 -0.17063E-03 -0.17577E-03 1760 0.130E-02 0.131E-03
RMM: 13 -0.107508607018E+04 -0.17231E-03 -0.18045E-03 1647 0.157E-02 0.161E-03
RMM: 14 -0.107508623588E+04 -0.16570E-03 -0.17254E-03 1514 0.147E-02 0.278E-03
RMM: 15 -0.107508640099E+04 -0.16511E-03 -0.17191E-03 1498 0.148E-02 0.313E-03
RMM: 16 -0.107508655959E+04 -0.15860E-03 -0.16537E-03 1456 0.143E-02 0.357E-03
RMM: 17 -0.107508671670E+04 -0.15711E-03 -0.16565E-03 1549 0.158E-02 0.367E-03
RMM: 18 -0.107508687144E+04 -0.15473E-03 -0.16255E-03 1559 0.155E-02 0.381E-03
RMM: 19 -0.107508702404E+04 -0.15260E-03 -0.15899E-03 1462 0.138E-02 0.416E-03
RMM: 20 -0.107508717075E+04 -0.14671E-03 -0.15296E-03 1400 0.136E-02 0.492E-03
RMM: 21 -0.107508731656E+04 -0.14582E-03 -0.15287E-03 1480 0.150E-02 0.578E-03
RMM: 22 -0.107508745932E+04 -0.14275E-03 -0.14985E-03 1457 0.147E-02 0.647E-03
RMM: 23 -0.107508759941E+04 -0.14010E-03 -0.14698E-03 1415 0.148E-02 0.723E-03
RMM: 24 -0.107508773653E+04 -0.13712E-03 -0.14468E-03 1474 0.156E-02 0.796E-03
RMM: 25 -0.107508787273E+04 -0.13620E-03 -0.14354E-03 1478 0.153E-02 0.872E-03
RMM: 26 -0.107508800297E+04 -0.13024E-03 -0.13709E-03 1397 0.145E-02 0.947E-03
RMM: 27 -0.107508813319E+04 -0.13022E-03 -0.13788E-03 1489 0.159E-02 0.102E-02
RMM: 28 -0.107508826134E+04 -0.12815E-03 -0.13525E-03 1439 0.154E-02 0.109E-02
RMM: 29 -0.107508838578E+04 -0.12445E-03 -0.13107E-03 1412 0.145E-02 0.116E-02
RMM: 30 -0.107508850781E+04 -0.12203E-03 -0.12892E-03 1435 0.150E-02 0.124E-02
RMM: 31 -0.107508862767E+04 -0.11986E-03 -0.12696E-03 1428 0.153E-02 0.131E-02
RMM: 32 -0.107508874545E+04 -0.11778E-03 -0.12507E-03 1413 0.155E-02 0.138E-02
RMM: 33 -0.107508886137E+04 -0.11593E-03 -0.12352E-03 1445 0.159E-02 0.145E-02
RMM: 34 -0.107508897464E+04 -0.11327E-03 -0.12069E-03 1423 0.157E-02 0.152E-02
RMM: 35 -0.107508908697E+04 -0.11233E-03 -0.11969E-03 1457 0.156E-02 0.158E-02
RMM: 36 -0.107508919623E+04 -0.10926E-03 -0.11634E-03 1417 0.150E-02 0.165E-02
RMM: 37 -0.107508930362E+04 -0.10739E-03 -0.11452E-03 1439 0.151E-02 0.172E-02
RMM: 38 -0.107508940842E+04 -0.10480E-03 -0.11178E-03 1409 0.149E-02 0.178E-02
RMM: 39 -0.107508951118E+04 -0.10276E-03 -0.11005E-03 1422 0.158E-02 0.185E-02
RMM: 40 -0.107508961443E+04 -0.10325E-03 -0.11129E-03 1491 0.164E-02 0.191E-02
RMM: 41 -0.107508971378E+04 -0.99346E-04 -0.10557E-03 1363 0.141E-02 0.197E-02
RMM: 42 -0.107508981136E+04 -0.97582E-04 -0.10451E-03 1405 0.151E-02 0.203E-02
RMM: 43 -0.107508990771E+04 -0.96350E-04 -0.10365E-03 1417 0.154E-02 0.210E-02
RMM: 44 -0.107509000221E+04 -0.94505E-04 -0.10121E-03 1402 0.147E-02 0.216E-02
RMM: 45 -0.107509009437E+04 -0.92161E-04 -0.98851E-04 1400 0.147E-02
573 T= 750. E= -.10764405E+04 F= -.10750901E+04 E0= -.10750513E+04 EK= 0.15034E+02 SP= -.16E+02 SK= 0.43E-02
Information: wavefunction orthogonal band 745 0.8995
Information: wavefunction orthogonal band 751 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107523447684E+04 -0.14447E+00 -0.10421E+00 3341 0.107E+00 0.284E-01
RMM: 2 -0.107523975147E+04 -0.52746E-02 -0.71275E-02 4091 0.293E-01 0.216E-01
RMM: 3 -0.107524079454E+04 -0.10431E-02 -0.15572E-02 4044 0.104E-01 0.159E-01
RMM: 4 -0.107524111912E+04 -0.32459E-03 -0.54184E-03 3558 0.484E-02 0.912E-02
RMM: 5 -0.107524116055E+04 -0.41426E-04 -0.30787E-03 3081 0.283E-02 0.364E-02
RMM: 6 -0.107524131600E+04 -0.15545E-03 -0.19718E-03 2146 0.159E-02 0.219E-02
RMM: 7 -0.107524150242E+04 -0.18642E-03 -0.19802E-03 2156 0.136E-02 0.937E-03
RMM: 8 -0.107524167101E+04 -0.16859E-03 -0.17316E-03 1875 0.993E-03 0.545E-03
RMM: 9 -0.107524183860E+04 -0.16758E-03 -0.17090E-03 1755 0.105E-02 0.365E-03
RMM: 10 -0.107524200532E+04 -0.16672E-03 -0.17340E-03 2106 0.153E-02 0.195E-03
RMM: 11 -0.107524216670E+04 -0.16137E-03 -0.16488E-03 1836 0.109E-02 0.157E-03
RMM: 12 -0.107524232091E+04 -0.15422E-03 -0.15971E-03 1780 0.131E-02 0.153E-03
RMM: 13 -0.107524247319E+04 -0.15228E-03 -0.15966E-03 1518 0.148E-02 0.237E-03
RMM: 14 -0.107524262635E+04 -0.15316E-03 -0.16093E-03 1624 0.170E-02 0.264E-03
RMM: 15 -0.107524277510E+04 -0.14875E-03 -0.15425E-03 1423 0.137E-02 0.314E-03
RMM: 16 -0.107524292107E+04 -0.14597E-03 -0.15273E-03 1502 0.146E-02 0.365E-03
RMM: 17 -0.107524306405E+04 -0.14299E-03 -0.14860E-03 1411 0.134E-02 0.429E-03
RMM: 18 -0.107524320339E+04 -0.13933E-03 -0.14525E-03 1403 0.142E-02 0.487E-03
RMM: 19 -0.107524334148E+04 -0.13809E-03 -0.14491E-03 1447 0.150E-02 0.545E-03
RMM: 20 -0.107524347749E+04 -0.13601E-03 -0.14273E-03 1451 0.148E-02 0.604E-03
RMM: 21 -0.107524360962E+04 -0.13213E-03 -0.13801E-03 1385 0.136E-02 0.668E-03
RMM: 22 -0.107524374002E+04 -0.13040E-03 -0.13757E-03 1417 0.151E-02 0.721E-03
RMM: 23 -0.107524386943E+04 -0.12941E-03 -0.13683E-03 1442 0.157E-02 0.777E-03
RMM: 24 -0.107524399637E+04 -0.12694E-03 -0.13508E-03 1448 0.155E-02 0.836E-03
RMM: 25 -0.107524411975E+04 -0.12339E-03 -0.13163E-03 1396 0.151E-02 0.897E-03
RMM: 26 -0.107524424076E+04 -0.12101E-03 -0.12772E-03 1426 0.152E-02 0.951E-03
RMM: 27 -0.107524436068E+04 -0.11992E-03 -0.12700E-03 1430 0.157E-02 0.101E-02
RMM: 28 -0.107524447873E+04 -0.11805E-03 -0.12519E-03 1457 0.155E-02 0.106E-02
RMM: 29 -0.107524459345E+04 -0.11473E-03 -0.12110E-03 1371 0.148E-02 0.112E-02
RMM: 30 -0.107524470752E+04 -0.11407E-03 -0.12137E-03 1457 0.160E-02 0.117E-02
RMM: 31 -0.107524481931E+04 -0.11179E-03 -0.11908E-03 1435 0.156E-02 0.123E-02
RMM: 32 -0.107524492919E+04 -0.10988E-03 -0.11702E-03 1424 0.153E-02 0.128E-02
RMM: 33 -0.107524503674E+04 -0.10755E-03 -0.11408E-03 1401 0.150E-02 0.133E-02
RMM: 34 -0.107524514283E+04 -0.10609E-03 -0.11346E-03 1420 0.158E-02 0.138E-02
RMM: 35 -0.107524524680E+04 -0.10397E-03 -0.11100E-03 1387 0.151E-02 0.144E-02
RMM: 36 -0.107524534953E+04 -0.10273E-03 -0.10973E-03 1428 0.155E-02 0.149E-02
RMM: 37 -0.107524545049E+04 -0.10096E-03 -0.10806E-03 1414 0.154E-02 0.154E-02
RMM: 38 -0.107524554924E+04 -0.98748E-04 -0.10584E-03 1406 0.150E-02 0.159E-02
RMM: 39 -0.107524564540E+04 -0.96165E-04 -0.10303E-03 1360 0.151E-02 0.164E-02
RMM: 40 -0.107524574220E+04 -0.96795E-04 -0.10428E-03 1423 0.160E-02 0.169E-02
RMM: 41 -0.107524583544E+04 -0.93237E-04 -0.10019E-03 1376 0.149E-02 0.174E-02
RMM: 42 -0.107524592790E+04 -0.92464E-04 -0.99193E-04 1394 0.151E-02
574 T= 760. E= -.10764433E+04 F= -.10752459E+04 E0= -.10752083E+04 EK= 0.15233E+02 SP= -.16E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 657 0.8982
Information: wavefunction orthogonal band 658 0.8982
Information: wavefunction orthogonal band 757 0.8741
Information: wavefunction orthogonal band 766 0.8928
Information: wavefunction orthogonal band 770 0.8885
Information: wavefunction orthogonal band 654 0.8766
Information: wavefunction orthogonal band 655 0.8808
Information: wavefunction orthogonal band 656 0.8844
Information: wavefunction orthogonal band 657 0.8864
Information: wavefunction orthogonal band 658 0.8890
Information: wavefunction orthogonal band 659 0.8923
Information: wavefunction orthogonal band 660 0.8912
Information: wavefunction orthogonal band 661 0.8851
Information: wavefunction orthogonal band 662 0.8963
Information: wavefunction orthogonal band 663 0.8916
Information: wavefunction orthogonal band 664 0.8949
Information: wavefunction orthogonal band 665 0.8995
Information: wavefunction orthogonal band 749 0.8966
Information: wavefunction orthogonal band 752 0.8924
Information: wavefunction orthogonal band 762 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107523295172E+04 0.12884E-01 -0.12538E+00 3358 0.116E+00 0.322E-01
RMM: 2 -0.107523877045E+04 -0.58187E-02 -0.83460E-02 4111 0.319E-01 0.244E-01
RMM: 3 -0.107523978368E+04 -0.10132E-02 -0.17638E-02 4077 0.114E-01 0.183E-01
RMM: 4 -0.107523996529E+04 -0.18161E-03 -0.60799E-03 3675 0.535E-02 0.982E-02
RMM: 5 -0.107524002881E+04 -0.63516E-04 -0.26423E-03 3030 0.273E-02 0.392E-02
RMM: 6 -0.107524019821E+04 -0.16941E-03 -0.19984E-03 2256 0.162E-02 0.225E-02
RMM: 7 -0.107524036075E+04 -0.16253E-03 -0.17570E-03 2068 0.128E-02 0.125E-02
RMM: 8 -0.107524052718E+04 -0.16643E-03 -0.17258E-03 1976 0.110E-02 0.528E-03
RMM: 9 -0.107524069038E+04 -0.16320E-03 -0.16697E-03 1911 0.120E-02 0.311E-03
RMM: 10 -0.107524085453E+04 -0.16415E-03 -0.16932E-03 1963 0.131E-02 0.153E-03
RMM: 11 -0.107524101028E+04 -0.15575E-03 -0.16027E-03 1950 0.123E-02 0.115E-03
RMM: 12 -0.107524116511E+04 -0.15483E-03 -0.16071E-03 1799 0.131E-02 0.130E-03
RMM: 13 -0.107524131263E+04 -0.14751E-03 -0.15435E-03 1484 0.133E-02 0.210E-03
RMM: 14 -0.107524146326E+04 -0.15064E-03 -0.15756E-03 1591 0.159E-02 0.261E-03
RMM: 15 -0.107524161043E+04 -0.14716E-03 -0.15365E-03 1465 0.144E-02 0.326E-03
RMM: 16 -0.107524175378E+04 -0.14335E-03 -0.14919E-03 1433 0.135E-02 0.402E-03
RMM: 17 -0.107524189492E+04 -0.14114E-03 -0.14746E-03 1456 0.147E-02 0.474E-03
RMM: 18 -0.107524203333E+04 -0.13841E-03 -0.14519E-03 1430 0.155E-02 0.546E-03
RMM: 19 -0.107524217210E+04 -0.13877E-03 -0.14711E-03 1573 0.171E-02 0.608E-03
RMM: 20 -0.107524230809E+04 -0.13600E-03 -0.14297E-03 1469 0.149E-02 0.682E-03
RMM: 21 -0.107524243969E+04 -0.13159E-03 -0.13858E-03 1442 0.149E-02 0.755E-03
RMM: 22 -0.107524257057E+04 -0.13088E-03 -0.13969E-03 1515 0.170E-02 0.826E-03
RMM: 23 -0.107524270022E+04 -0.12965E-03 -0.13788E-03 1526 0.167E-02 0.900E-03
RMM: 24 -0.107524282666E+04 -0.12644E-03 -0.13347E-03 1433 0.155E-02 0.966E-03
RMM: 25 -0.107524295221E+04 -0.12555E-03 -0.13339E-03 1486 0.167E-02 0.104E-02
RMM: 26 -0.107524307568E+04 -0.12347E-03 -0.13128E-03 1478 0.161E-02 0.111E-02
RMM: 27 -0.107524319691E+04 -0.12123E-03 -0.12862E-03 1461 0.156E-02 0.118E-02
RMM: 28 -0.107524331483E+04 -0.11791E-03 -0.12497E-03 1400 0.155E-02 0.125E-02
RMM: 29 -0.107524343362E+04 -0.11879E-03 -0.12708E-03 1506 0.174E-02 0.131E-02
RMM: 30 -0.107524355142E+04 -0.11780E-03 -0.12594E-03 1491 0.163E-02 0.137E-02
RMM: 31 -0.107524366597E+04 -0.11455E-03 -0.12238E-03 1446 0.152E-02 0.144E-02
RMM: 32 -0.107524377828E+04 -0.11231E-03 -0.12139E-03 1443 0.155E-02 0.150E-02
RMM: 33 -0.107524388935E+04 -0.11106E-03 -0.11804E-03 1402 0.149E-02 0.156E-02
RMM: 34 -0.107524399794E+04 -0.10859E-03 -0.11602E-03 1418 0.152E-02 0.163E-02
RMM: 35 -0.107524410476E+04 -0.10681E-03 -0.11392E-03 1408 0.152E-02 0.169E-02
RMM: 36 -0.107524421108E+04 -0.10632E-03 -0.11407E-03 1441 0.158E-02 0.175E-02
RMM: 37 -0.107524431539E+04 -0.10432E-03 -0.11128E-03 1390 0.151E-02 0.181E-02
RMM: 38 -0.107524441752E+04 -0.10212E-03 -0.10946E-03 1417 0.154E-02 0.187E-02
RMM: 39 -0.107524451949E+04 -0.10198E-03 -0.10913E-03 1436 0.153E-02 0.193E-02
RMM: 40 -0.107524461900E+04 -0.99510E-04 -0.10599E-03 1404 0.145E-02 0.199E-02
RMM: 41 -0.107524471584E+04 -0.96838E-04 -0.10310E-03 1365 0.143E-02 0.205E-02
RMM: 42 -0.107524481312E+04 -0.97283E-04 -0.10444E-03 1413 0.155E-02 0.211E-02
RMM: 43 -0.107524490768E+04 -0.94553E-04 -0.10123E-03 1350 0.149E-02 0.216E-02
RMM: 44 -0.107524500217E+04 -0.94490E-04 -0.10220E-03 1440 0.157E-02 0.222E-02
RMM: 45 -0.107524509379E+04 -0.91625E-04 -0.98731E-04 1368 0.146E-02
575 T= 762. E= -.10764329E+04 F= -.10752451E+04 E0= -.10752090E+04 EK= 0.15258E+02 SP= -.16E+02 SK= 0.10E-06
Information: wavefunction orthogonal band 656 0.8878
Information: wavefunction orthogonal band 657 0.8940
Information: wavefunction orthogonal band 658 0.8869
Information: wavefunction orthogonal band 659 0.8994
Information: wavefunction orthogonal band 660 0.8925
Information: wavefunction orthogonal band 661 0.8947
Information: wavefunction orthogonal band 667 0.8986
Information: wavefunction orthogonal band 750 0.8999
Information: wavefunction orthogonal band 755 0.8705
Information: wavefunction orthogonal band 757 0.8928
Information: wavefunction orthogonal band 759 0.8785
Information: wavefunction orthogonal band 761 0.8950
Information: wavefunction orthogonal band 763 0.8996
Information: wavefunction orthogonal band 765 0.8983
Information: wavefunction orthogonal band 656 0.8933
Information: wavefunction orthogonal band 738 0.8984
Information: wavefunction orthogonal band 746 0.8641
Information: wavefunction orthogonal band 748 0.8984
Information: wavefunction orthogonal band 749 0.8965
Information: wavefunction orthogonal band 750 0.8943
Information: wavefunction orthogonal band 753 0.8991
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107524390737E+04 0.10948E-02 -0.13106E+00 3357 0.119E+00 0.338E-01
RMM: 2 -0.107525015252E+04 -0.62451E-02 -0.88659E-02 4129 0.337E-01 0.251E-01
RMM: 3 -0.107525114275E+04 -0.99023E-03 -0.18459E-02 4120 0.121E-01 0.162E-01
RMM: 4 -0.107525156248E+04 -0.41973E-03 -0.68949E-03 3736 0.570E-02 0.930E-02
RMM: 5 -0.107525149622E+04 0.66267E-04 -0.26382E-03 3028 0.271E-02 0.465E-02
RMM: 6 -0.107525166878E+04 -0.17257E-03 -0.20965E-03 2539 0.180E-02 0.253E-02
RMM: 7 -0.107525181447E+04 -0.14568E-03 -0.17183E-03 2093 0.131E-02 0.111E-02
RMM: 8 -0.107525197669E+04 -0.16223E-03 -0.16792E-03 1996 0.106E-02 0.662E-03
RMM: 9 -0.107525213105E+04 -0.15436E-03 -0.15606E-03 1964 0.116E-02 0.398E-03
RMM: 10 -0.107525229065E+04 -0.15960E-03 -0.16572E-03 2128 0.150E-02 0.228E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 95
RMM: 11 -0.107525243721E+04 -0.14656E-03 -0.15071E-03 1830 0.108E-02 0.168E-03
RMM: 12 -0.107525258287E+04 -0.14567E-03 -0.15101E-03 1867 0.130E-02 0.168E-03
RMM: 13 -0.107525272181E+04 -0.13893E-03 -0.14524E-03 1579 0.143E-02 0.191E-03
RMM: 14 -0.107525286543E+04 -0.14362E-03 -0.15234E-03 1710 0.176E-02 0.288E-03
RMM: 15 -0.107525300359E+04 -0.13816E-03 -0.14509E-03 1562 0.146E-02 0.309E-03
RMM: 16 -0.107525313809E+04 -0.13450E-03 -0.14050E-03 1523 0.144E-02 0.332E-03
RMM: 17 -0.107525327175E+04 -0.13366E-03 -0.14097E-03 1734 0.163E-02 0.280E-03
RMM: 18 -0.107525340442E+04 -0.13267E-03 -0.14035E-03 1696 0.159E-02 0.232E-03
RMM: 19 -0.107525353276E+04 -0.12834E-03 -0.13642E-03 1552 0.155E-02 0.244E-03
RMM: 20 -0.107525366093E+04 -0.12818E-03 -0.13581E-03 1551 0.153E-02 0.296E-03
RMM: 21 -0.107525378412E+04 -0.12318E-03 -0.12974E-03 1461 0.140E-02 0.345E-03
RMM: 22 -0.107525390631E+04 -0.12220E-03 -0.12932E-03 1483 0.152E-02 0.401E-03
RMM: 23 -0.107525402787E+04 -0.12156E-03 -0.12914E-03 1515 0.157E-02 0.465E-03
RMM: 24 -0.107525414702E+04 -0.11915E-03 -0.12666E-03 1486 0.148E-02 0.525E-03
RMM: 25 -0.107525426193E+04 -0.11491E-03 -0.12191E-03 1421 0.147E-02 0.591E-03
RMM: 26 -0.107525437809E+04 -0.11616E-03 -0.12456E-03 1524 0.167E-02 0.651E-03
RMM: 27 -0.107525449150E+04 -0.11341E-03 -0.12102E-03 1474 0.157E-02 0.718E-03
RMM: 28 -0.107525460232E+04 -0.11082E-03 -0.11871E-03 1450 0.159E-02 0.779E-03
RMM: 29 -0.107525471236E+04 -0.11004E-03 -0.11796E-03 1496 0.167E-02 0.840E-03
RMM: 30 -0.107525482199E+04 -0.10962E-03 -0.11790E-03 1509 0.166E-02 0.902E-03
RMM: 31 -0.107525492827E+04 -0.10629E-03 -0.11390E-03 1447 0.157E-02 0.965E-03
RMM: 32 -0.107525503345E+04 -0.10518E-03 -0.11295E-03 1485 0.164E-02 0.103E-02
RMM: 33 -0.107525513757E+04 -0.10412E-03 -0.11215E-03 1499 0.167E-02 0.109E-02
RMM: 34 -0.107525524002E+04 -0.10245E-03 -0.11011E-03 1475 0.159E-02 0.115E-02
RMM: 35 -0.107525533990E+04 -0.99876E-04 -0.10731E-03 1455 0.157E-02 0.121E-02
RMM: 36 -0.107525544040E+04 -0.10051E-03 -0.10855E-03 1525 0.166E-02 0.127E-02
RMM: 37 -0.107525553821E+04 -0.97811E-04 -0.10506E-03 1447 0.153E-02 0.133E-02
RMM: 38 -0.107525563407E+04 -0.95856E-04 -0.10306E-03 1402 0.154E-02 0.138E-02
RMM: 39 -0.107525572969E+04 -0.95620E-04 -0.10366E-03 1500 0.165E-02 0.144E-02
RMM: 40 -0.107525582330E+04 -0.93610E-04 -0.10092E-03 1458 0.156E-02 0.150E-02
RMM: 41 -0.107525591581E+04 -0.92513E-04 -0.99875E-04 1443 0.154E-02
576 T= 762. E= -.10764231E+04 F= -.10752559E+04 E0= -.10752201E+04 EK= 0.15264E+02 SP= -.16E+02 SK= 0.12E-02
Information: wavefunction orthogonal band 656 0.8834
Information: wavefunction orthogonal band 657 0.8897
Information: wavefunction orthogonal band 658 0.8906
Information: wavefunction orthogonal band 659 0.8911
Information: wavefunction orthogonal band 660 0.8910
Information: wavefunction orthogonal band 748 0.8909
Information: wavefunction orthogonal band 750 0.8862
Information: wavefunction orthogonal band 751 0.8904
Information: wavefunction orthogonal band 752 0.8835
Information: wavefunction orthogonal band 753 0.8985
Information: wavefunction orthogonal band 754 0.8912
Information: wavefunction orthogonal band 661 0.8952
Information: wavefunction orthogonal band 666 0.8939
Information: wavefunction orthogonal band 668 0.8926
Information: wavefunction orthogonal band 743 0.8995
Information: wavefunction orthogonal band 748 0.8921
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107545855324E+04 -0.20273E+00 -0.14742E+00 3346 0.125E+00 0.380E-01
RMM: 2 -0.107546532497E+04 -0.67717E-02 -0.99650E-02 4132 0.350E-01 0.283E-01
RMM: 3 -0.107546651557E+04 -0.11906E-02 -0.22423E-02 4156 0.128E-01 0.178E-01
RMM: 4 -0.107546694364E+04 -0.42807E-03 -0.70917E-03 3772 0.608E-02 0.956E-02
RMM: 5 -0.107546684769E+04 0.95951E-04 -0.26844E-03 3144 0.287E-02 0.468E-02
RMM: 6 -0.107546699399E+04 -0.14630E-03 -0.19085E-03 2575 0.180E-02 0.190E-02
RMM: 7 -0.107546714988E+04 -0.15589E-03 -0.16698E-03 2003 0.122E-02 0.122E-02
RMM: 8 -0.107546729143E+04 -0.14156E-03 -0.14907E-03 1894 0.109E-02 0.701E-03
RMM: 9 -0.107546743847E+04 -0.14704E-03 -0.15209E-03 1973 0.132E-02 0.354E-03
RMM: 10 -0.107546758417E+04 -0.14570E-03 -0.15306E-03 2127 0.151E-02 0.213E-03
RMM: 11 -0.107546772136E+04 -0.13719E-03 -0.14099E-03 1767 0.100E-02 0.175E-03
RMM: 12 -0.107546785394E+04 -0.13258E-03 -0.13781E-03 1838 0.126E-02 0.172E-03
RMM: 13 -0.107546798230E+04 -0.12836E-03 -0.13525E-03 1581 0.142E-02 0.196E-03
RMM: 14 -0.107546811495E+04 -0.13266E-03 -0.14204E-03 1729 0.176E-02 0.289E-03
RMM: 15 -0.107546824199E+04 -0.12703E-03 -0.13345E-03 1481 0.137E-02 0.309E-03
RMM: 16 -0.107546836571E+04 -0.12373E-03 -0.13078E-03 1586 0.148E-02 0.286E-03
RMM: 17 -0.107546848814E+04 -0.12243E-03 -0.12971E-03 1746 0.155E-02 0.223E-03
RMM: 18 -0.107546860760E+04 -0.11945E-03 -0.12714E-03 1570 0.153E-02 0.203E-03
RMM: 19 -0.107546872516E+04 -0.11757E-03 -0.12580E-03 1579 0.158E-02 0.234E-03
RMM: 20 -0.107546884033E+04 -0.11517E-03 -0.12227E-03 1489 0.148E-02 0.271E-03
RMM: 21 -0.107546895319E+04 -0.11285E-03 -0.12023E-03 1512 0.152E-02 0.320E-03
RMM: 22 -0.107546906368E+04 -0.11050E-03 -0.11784E-03 1489 0.154E-02 0.376E-03
RMM: 23 -0.107546917380E+04 -0.11012E-03 -0.11875E-03 1559 0.162E-02 0.434E-03
RMM: 24 -0.107546928130E+04 -0.10750E-03 -0.11459E-03 1492 0.149E-02 0.487E-03
RMM: 25 -0.107546938580E+04 -0.10450E-03 -0.11211E-03 1498 0.156E-02 0.542E-03
RMM: 26 -0.107546948980E+04 -0.10400E-03 -0.11189E-03 1492 0.164E-02 0.598E-03
RMM: 27 -0.107546959260E+04 -0.10280E-03 -0.11099E-03 1536 0.164E-02 0.652E-03
RMM: 28 -0.107546969377E+04 -0.10117E-03 -0.10855E-03 1506 0.157E-02 0.704E-03
RMM: 29 -0.107546979203E+04 -0.98263E-04 -0.10498E-03 1440 0.152E-02 0.761E-03
RMM: 30 -0.107546988951E+04 -0.97479E-04 -0.10515E-03 1512 0.161E-02 0.818E-03
RMM: 31 -0.107546998427E+04 -0.94757E-04 -0.10180E-03 1437 0.153E-02 0.870E-03
RMM: 32 -0.107547007964E+04 -0.95366E-04 -0.10288E-03 1503 0.166E-02 0.924E-03
RMM: 33 -0.107547017269E+04 -0.93059E-04 -0.10083E-03 1482 0.159E-02 0.977E-03
RMM: 34 -0.107547026413E+04 -0.91433E-04 -0.98844E-04 1464 0.155E-02
577 T= 770. E= -.10764225E+04 F= -.10754703E+04 E0= -.10754350E+04 EK= 0.15431E+02 SP= -.16E+02 SK= 0.52E-02
Information: wavefunction orthogonal band 656 0.8859
Information: wavefunction orthogonal band 657 0.8735
Information: wavefunction orthogonal band 658 0.8655
Information: wavefunction orthogonal band 659 0.8858
Information: wavefunction orthogonal band 660 0.8722
Information: wavefunction orthogonal band 661 0.8786
Information: wavefunction orthogonal band 662 0.8837
Information: wavefunction orthogonal band 663 0.8757
Information: wavefunction orthogonal band 664 0.8952
Information: wavefunction orthogonal band 665 0.8822
Information: wavefunction orthogonal band 666 0.8811
Information: wavefunction orthogonal band 667 0.8897
Information: wavefunction orthogonal band 668 0.8970
Information: wavefunction orthogonal band 671 0.8963
Information: wavefunction orthogonal band 672 0.8963
Information: wavefunction orthogonal band 673 0.8956
Information: wavefunction orthogonal band 686 0.8976
Information: wavefunction orthogonal band 744 0.8722
Information: wavefunction orthogonal band 747 0.8829
Information: wavefunction orthogonal band 748 0.8656
Information: wavefunction orthogonal band 654 0.8739
Information: wavefunction orthogonal band 655 0.8996
Information: wavefunction orthogonal band 656 0.8786
Information: wavefunction orthogonal band 657 0.8888
Information: wavefunction orthogonal band 658 0.8841
Information: wavefunction orthogonal band 659 0.8761
Information: wavefunction orthogonal band 660 0.8701
Information: wavefunction orthogonal band 661 0.8799
Information: wavefunction orthogonal band 662 0.8780
Information: wavefunction orthogonal band 663 0.8807
Information: wavefunction orthogonal band 664 0.8695
Information: wavefunction orthogonal band 665 0.8840
Information: wavefunction orthogonal band 666 0.8777
Information: wavefunction orthogonal band 667 0.8914
Information: wavefunction orthogonal band 668 0.8682
Information: wavefunction orthogonal band 669 0.8781
Information: wavefunction orthogonal band 670 0.8854
Information: wavefunction orthogonal band 671 0.8846
Information: wavefunction orthogonal band 672 0.8939
Information: wavefunction orthogonal band 673 0.8884
Information: wavefunction orthogonal band 674 0.8952
Information: wavefunction orthogonal band 675 0.8936
Information: wavefunction orthogonal band 676 0.8837
Information: wavefunction orthogonal band 678 0.8930
Information: wavefunction orthogonal band 679 0.8920
Information: wavefunction orthogonal band 680 0.8991
Information: wavefunction orthogonal band 681 0.8972
Information: wavefunction orthogonal band 682 0.8954
Information: wavefunction orthogonal band 684 0.8934
Information: wavefunction orthogonal band 685 0.8811
Information: wavefunction orthogonal band 693 0.8988
Information: wavefunction orthogonal band 738 0.8554
Information: wavefunction orthogonal band 745 0.8984
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107587578911E+04 -0.40562E+00 -0.14467E+00 3325 0.123E+00 0.389E-01
RMM: 2 -0.107588230195E+04 -0.65128E-02 -0.98060E-02 4111 0.341E-01 0.290E-01
RMM: 3 -0.107588337369E+04 -0.10717E-02 -0.22124E-02 4145 0.126E-01 0.183E-01
RMM: 4 -0.107588388009E+04 -0.50640E-03 -0.77365E-03 3701 0.596E-02 0.923E-02
RMM: 5 -0.107588384952E+04 0.30576E-04 -0.33654E-03 3111 0.289E-02 0.498E-02
RMM: 6 -0.107588403928E+04 -0.18976E-03 -0.24981E-03 2573 0.178E-02 0.219E-02
RMM: 7 -0.107588425600E+04 -0.21672E-03 -0.22392E-03 2093 0.131E-02 0.112E-02
RMM: 8 -0.107588445624E+04 -0.20024E-03 -0.20777E-03 1920 0.102E-02 0.713E-03
RMM: 9 -0.107588465580E+04 -0.19956E-03 -0.20225E-03 1867 0.114E-02 0.367E-03
RMM: 10 -0.107588485641E+04 -0.20061E-03 -0.20770E-03 2152 0.155E-02 0.183E-03
RMM: 11 -0.107588504774E+04 -0.19133E-03 -0.19544E-03 1817 0.111E-02 0.179E-03
RMM: 12 -0.107588523434E+04 -0.18660E-03 -0.19205E-03 1811 0.125E-02 0.237E-03
RMM: 13 -0.107588541475E+04 -0.18040E-03 -0.18670E-03 1530 0.142E-02 0.330E-03
RMM: 14 -0.107588560080E+04 -0.18606E-03 -0.19512E-03 1752 0.183E-02 0.392E-03
RMM: 15 -0.107588578131E+04 -0.18051E-03 -0.18587E-03 1477 0.132E-02 0.482E-03
RMM: 16 -0.107588595749E+04 -0.17618E-03 -0.18214E-03 1453 0.134E-02 0.555E-03
RMM: 17 -0.107588612982E+04 -0.17233E-03 -0.17866E-03 1480 0.147E-02 0.634E-03
RMM: 18 -0.107588630296E+04 -0.17313E-03 -0.18110E-03 1535 0.161E-02 0.710E-03
RMM: 19 -0.107588647082E+04 -0.16786E-03 -0.17491E-03 1464 0.149E-02 0.786E-03
RMM: 20 -0.107588663762E+04 -0.16680E-03 -0.17397E-03 1467 0.158E-02 0.858E-03
RMM: 21 -0.107588680191E+04 -0.16429E-03 -0.17161E-03 1517 0.162E-02 0.932E-03
RMM: 22 -0.107588696385E+04 -0.16194E-03 -0.16899E-03 1467 0.159E-02 0.101E-02
RMM: 23 -0.107588712484E+04 -0.16099E-03 -0.16830E-03 1511 0.165E-02 0.107E-02
RMM: 24 -0.107588728350E+04 -0.15866E-03 -0.16610E-03 1474 0.160E-02 0.114E-02
RMM: 25 -0.107588744012E+04 -0.15661E-03 -0.16385E-03 1484 0.159E-02 0.121E-02
RMM: 26 -0.107588759480E+04 -0.15469E-03 -0.16191E-03 1466 0.157E-02 0.128E-02
RMM: 27 -0.107588774698E+04 -0.15218E-03 -0.15928E-03 1462 0.155E-02 0.134E-02
RMM: 28 -0.107588789719E+04 -0.15021E-03 -0.15723E-03 1457 0.156E-02 0.141E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 29 -0.107588804550E+04 -0.14831E-03 -0.15589E-03 1467 0.162E-02 0.148E-02
RMM: 30 -0.107588819282E+04 -0.14731E-03 -0.15508E-03 1490 0.166E-02 0.154E-02
RMM: 31 -0.107588833884E+04 -0.14602E-03 -0.15366E-03 1490 0.162E-02 0.160E-02
RMM: 32 -0.107588848247E+04 -0.14363E-03 -0.15068E-03 1450 0.155E-02 0.167E-02
RMM: 33 -0.107588862345E+04 -0.14098E-03 -0.14807E-03 1428 0.155E-02 0.173E-02
RMM: 34 -0.107588876350E+04 -0.14005E-03 -0.14755E-03 1441 0.162E-02 0.179E-02
RMM: 35 -0.107588890301E+04 -0.13951E-03 -0.14720E-03 1471 0.164E-02 0.185E-02
RMM: 36 -0.107588904063E+04 -0.13762E-03 -0.14531E-03 1449 0.156E-02 0.190E-02
RMM: 37 -0.107588917594E+04 -0.13530E-03 -0.14312E-03 1405 0.155E-02 0.196E-02
RMM: 38 -0.107588931238E+04 -0.13644E-03 -0.14654E-03 1478 0.168E-02 0.202E-02
RMM: 39 -0.107588944857E+04 -0.13619E-03 -0.14839E-03 1400 0.157E-02 0.208E-02
RMM: 40 -0.107588958711E+04 -0.13854E-03 -0.15646E-03 1410 0.159E-02 0.213E-02
RMM: 41 -0.107588970218E+04 -0.11507E-03 -0.14588E-03 1454 0.165E-02 0.219E-02
RMM: 42 -0.107588983089E+04 -0.12872E-03 -0.13585E-03 1416 0.155E-02 0.225E-02
RMM: 43 -0.107588995685E+04 -0.12596E-03 -0.13383E-03 1431 0.156E-02 0.230E-02
RMM: 44 -0.107589008202E+04 -0.12516E-03 -0.13222E-03 1410 0.158E-02 0.236E-02
RMM: 45 -0.107589020726E+04 -0.12524E-03 -0.13294E-03 1475 0.164E-02 0.241E-02
RMM: 46 -0.107589033026E+04 -0.12301E-03 -0.12984E-03 1421 0.151E-02 0.247E-02
RMM: 47 -0.107589045207E+04 -0.12181E-03 -0.12848E-03 1410 0.152E-02 0.253E-02
RMM: 48 -0.107589057275E+04 -0.12068E-03 -0.12753E-03 1428 0.152E-02 0.258E-02
RMM: 49 -0.107589069221E+04 -0.11946E-03 -0.12637E-03 1406 0.151E-02 0.264E-02
RMM: 50 -0.107589081075E+04 -0.11854E-03 -0.12534E-03 1413 0.151E-02 0.269E-02
RMM: 51 -0.107589092677E+04 -0.11602E-03 -0.12230E-03 1367 0.146E-02 0.274E-02
RMM: 52 -0.107589104354E+04 -0.11677E-03 -0.12401E-03 1423 0.157E-02 0.280E-02
RMM: 53 -0.107589115793E+04 -0.11440E-03 -0.12166E-03 1401 0.150E-02 0.285E-02
RMM: 54 -0.107589127205E+04 -0.11411E-03 -0.12095E-03 1400 0.150E-02 0.290E-02
RMM: 55 -0.107589138360E+04 -0.11155E-03 -0.11841E-03 1388 0.150E-02 0.295E-02
RMM: 56 -0.107589149668E+04 -0.11308E-03 -0.12044E-03 1440 0.157E-02 0.300E-02
RMM: 57 -0.107589160520E+04 -0.10852E-03 -0.11624E-03 1383 0.143E-02 0.302E-02
RMM: 58 -0.107589171189E+04 -0.10669E-03 -0.11556E-03 1438 0.150E-02 0.302E-02
RMM: 59 -0.107589182008E+04 -0.10819E-03 -0.11674E-03 1453 0.156E-02 0.304E-02
RMM: 60 -0.107589192593E+04 -0.10585E-03 -0.11332E-03 1388 0.146E-02 0.307E-02
RMM: 61 -0.107589203111E+04 -0.10518E-03 -0.11299E-03 1429 0.150E-02 0.309E-02
RMM: 62 -0.107589213894E+04 -0.10784E-03 -0.11304E-03 1432 0.153E-02 0.316E-02
RMM: 63 -0.107589224490E+04 -0.10595E-03 -0.11123E-03 1388 0.144E-02 0.322E-02
RMM: 64 -0.107589234915E+04 -0.10425E-03 -0.11042E-03 1433 0.148E-02 0.327E-02
RMM: 65 -0.107589245279E+04 -0.10364E-03 -0.10957E-03 1425 0.151E-02 0.333E-02
RMM: 66 -0.107589255614E+04 -0.10335E-03 -0.10980E-03 1437 0.150E-02 0.338E-02
RMM: 67 -0.107589265774E+04 -0.10160E-03 -0.10651E-03 1363 0.143E-02 0.344E-02
RMM: 68 -0.107589275875E+04 -0.10101E-03 -0.10752E-03 1460 0.156E-02 0.350E-02
RMM: 69 -0.107589285905E+04 -0.10030E-03 -0.10799E-03 1426 0.157E-02 0.354E-02
RMM: 70 -0.107589295713E+04 -0.98080E-04 -0.10555E-03 1417 0.150E-02 0.358E-02
RMM: 71 -0.107589305465E+04 -0.97516E-04 -0.10470E-03 1430 0.153E-02 0.362E-02
RMM: 72 -0.107589315171E+04 -0.97066E-04 -0.10418E-03 1436 0.154E-02 0.367E-02
RMM: 73 -0.107589324535E+04 -0.93633E-04 -0.10087E-03 1351 0.148E-02 0.370E-02
RMM: 74 -0.107589333942E+04 -0.94076E-04 -0.10176E-03 1442 0.160E-02 0.374E-02
RMM: 75 -0.107589343329E+04 -0.93867E-04 -0.10150E-03 1460 0.161E-02 0.379E-02
RMM: 76 -0.107589352350E+04 -0.90213E-04 -0.97203E-04 1388 0.148E-02
578 T= 785. E= -.10764552E+04 F= -.10758935E+04 E0= -.10758575E+04 EK= 0.15737E+02 SP= -.16E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 656 0.8895
Information: wavefunction orthogonal band 657 0.8926
Information: wavefunction orthogonal band 658 0.8931
Information: wavefunction orthogonal band 660 0.8999
Information: wavefunction orthogonal band 734 0.8988
Information: wavefunction orthogonal band 738 0.8885
Information: wavefunction orthogonal band 740 0.8979
Information: wavefunction orthogonal band 733 0.8958
Information: wavefunction orthogonal band 738 0.8905
Information: wavefunction orthogonal band 742 0.8970
Information: wavefunction orthogonal band 754 0.8919
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107610817553E+04 -0.21474E+00 -0.11580E+00 3316 0.112E+00 0.306E-01
RMM: 2 -0.107611373947E+04 -0.55639E-02 -0.80540E-02 4141 0.316E-01 0.230E-01
RMM: 3 -0.107611461915E+04 -0.87968E-03 -0.16407E-02 4154 0.112E-01 0.181E-01
RMM: 4 -0.107611465173E+04 -0.32580E-04 -0.53311E-03 3605 0.508E-02 0.102E-01
RMM: 5 -0.107611469724E+04 -0.45511E-04 -0.27789E-03 3138 0.310E-02 0.443E-02
RMM: 6 -0.107611475477E+04 -0.57531E-04 -0.12983E-03 2295 0.165E-02 0.293E-02
RMM: 7 -0.107611486690E+04 -0.11213E-03 -0.13286E-03 2329 0.140E-02 0.128E-02
RMM: 8 -0.107611495837E+04 -0.91468E-04 -0.10126E-03 1960 0.989E-03 0.837E-03
RMM: 9 -0.107611505154E+04 -0.93166E-04 -0.99442E-04 1838 0.101E-02
579 T= 789. E= -.10764745E+04 F= -.10761151E+04 E0= -.10760789E+04 EK= 0.15808E+02 SP= -.16E+02 SK= 0.28E-01
Information: wavefunction orthogonal band 671 0.8848
Information: wavefunction orthogonal band 675 0.8965
Information: wavefunction orthogonal band 676 0.8958
Information: wavefunction orthogonal band 677 0.8900
Information: wavefunction orthogonal band 679 0.8989
Information: wavefunction orthogonal band 685 0.8989
Information: wavefunction orthogonal band 686 0.8969
Information: wavefunction orthogonal band 704 0.8962
Information: wavefunction orthogonal band 734 0.8977
Information: wavefunction orthogonal band 744 0.8870
Information: wavefunction orthogonal band 747 0.8992
Information: wavefunction orthogonal band 724 0.8990
Information: wavefunction orthogonal band 730 0.8979
Information: wavefunction orthogonal band 737 0.8953
Information: wavefunction orthogonal band 749 0.8738
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107587812668E+04 0.23683E+00 -0.14452E+00 3292 0.126E+00 0.349E-01
RMM: 2 -0.107588397060E+04 -0.58439E-02 -0.92312E-02 4155 0.352E-01 0.249E-01
RMM: 3 -0.107588498002E+04 -0.10094E-02 -0.19762E-02 4253 0.125E-01 0.159E-01
RMM: 4 -0.107588533677E+04 -0.35676E-03 -0.68349E-03 3703 0.579E-02 0.746E-02
RMM: 5 -0.107588543712E+04 -0.10035E-03 -0.33187E-03 3217 0.286E-02 0.431E-02
RMM: 6 -0.107588560867E+04 -0.17154E-03 -0.22959E-03 2357 0.171E-02 0.235E-02
RMM: 7 -0.107588582730E+04 -0.21863E-03 -0.22681E-03 2197 0.141E-02 0.101E-02
RMM: 8 -0.107588601895E+04 -0.19165E-03 -0.19798E-03 1970 0.103E-02 0.597E-03
RMM: 9 -0.107588621272E+04 -0.19377E-03 -0.19581E-03 1840 0.119E-02 0.398E-03
RMM: 10 -0.107588640832E+04 -0.19560E-03 -0.20364E-03 2392 0.192E-02 0.223E-03
RMM: 11 -0.107588659706E+04 -0.18874E-03 -0.19225E-03 1789 0.108E-02 0.206E-03
RMM: 12 -0.107588677776E+04 -0.18070E-03 -0.18603E-03 1860 0.134E-02 0.282E-03
RMM: 13 -0.107588695931E+04 -0.18155E-03 -0.18804E-03 1599 0.149E-02 0.383E-03
RMM: 14 -0.107588714075E+04 -0.18144E-03 -0.18979E-03 1704 0.174E-02 0.471E-03
RMM: 15 -0.107588732102E+04 -0.18026E-03 -0.18695E-03 1525 0.145E-02 0.561E-03
RMM: 16 -0.107588749567E+04 -0.17465E-03 -0.18162E-03 1507 0.145E-02 0.655E-03
RMM: 17 -0.107588766966E+04 -0.17399E-03 -0.18074E-03 1527 0.148E-02 0.743E-03
RMM: 18 -0.107588784025E+04 -0.17059E-03 -0.17759E-03 1488 0.153E-02 0.835E-03
RMM: 19 -0.107588800975E+04 -0.16950E-03 -0.17754E-03 1568 0.162E-02 0.923E-03
RMM: 20 -0.107588817627E+04 -0.16652E-03 -0.17405E-03 1519 0.161E-02 0.101E-02
RMM: 21 -0.107588834153E+04 -0.16526E-03 -0.17229E-03 1523 0.161E-02 0.111E-02
RMM: 22 -0.107588850501E+04 -0.16347E-03 -0.17067E-03 1520 0.164E-02 0.119E-02
RMM: 23 -0.107588866564E+04 -0.16064E-03 -0.16741E-03 1476 0.158E-02 0.128E-02
RMM: 24 -0.107588882607E+04 -0.16043E-03 -0.16829E-03 1550 0.171E-02 0.137E-02
RMM: 25 -0.107588898346E+04 -0.15739E-03 -0.16457E-03 1487 0.159E-02 0.146E-02
RMM: 26 -0.107588913869E+04 -0.15524E-03 -0.16255E-03 1501 0.165E-02 0.154E-02
RMM: 27 -0.107588929418E+04 -0.15549E-03 -0.16303E-03 1535 0.169E-02 0.163E-02
RMM: 28 -0.107588944782E+04 -0.15364E-03 -0.16111E-03 1520 0.160E-02 0.171E-02
RMM: 29 -0.107588959763E+04 -0.14981E-03 -0.15595E-03 1403 0.145E-02 0.179E-02
RMM: 30 -0.107588974673E+04 -0.14910E-03 -0.15631E-03 1490 0.162E-02 0.188E-02
RMM: 31 -0.107588989580E+04 -0.14907E-03 -0.15657E-03 1499 0.163E-02 0.196E-02
RMM: 32 -0.107589004085E+04 -0.14505E-03 -0.15185E-03 1423 0.153E-02 0.205E-02
RMM: 33 -0.107589018608E+04 -0.14523E-03 -0.15308E-03 1501 0.166E-02 0.213E-02
RMM: 34 -0.107589032910E+04 -0.14302E-03 -0.14989E-03 1461 0.156E-02 0.221E-02
RMM: 35 -0.107589047222E+04 -0.14312E-03 -0.15061E-03 1499 0.160E-02 0.229E-02
RMM: 36 -0.107589061186E+04 -0.13964E-03 -0.14649E-03 1427 0.150E-02 0.237E-02
RMM: 37 -0.107589075026E+04 -0.13840E-03 -0.14550E-03 1438 0.156E-02 0.245E-02
RMM: 38 -0.107589088850E+04 -0.13824E-03 -0.14620E-03 1489 0.164E-02 0.253E-02
RMM: 39 -0.107589102425E+04 -0.13575E-03 -0.14275E-03 1427 0.153E-02 0.260E-02
RMM: 40 -0.107589115879E+04 -0.13455E-03 -0.14155E-03 1420 0.154E-02 0.268E-02
RMM: 41 -0.107589129263E+04 -0.13384E-03 -0.14093E-03 1440 0.156E-02 0.276E-02
RMM: 42 -0.107589142400E+04 -0.13137E-03 -0.13844E-03 1417 0.152E-02 0.283E-02
RMM: 43 -0.107589155420E+04 -0.13021E-03 -0.13727E-03 1430 0.156E-02 0.290E-02
RMM: 44 -0.107589168476E+04 -0.13055E-03 -0.13789E-03 1457 0.159E-02 0.298E-02
RMM: 45 -0.107589181336E+04 -0.12860E-03 -0.13546E-03 1439 0.150E-02 0.305E-02
RMM: 46 -0.107589193902E+04 -0.12566E-03 -0.13200E-03 1357 0.146E-02 0.313E-02
RMM: 47 -0.107589206579E+04 -0.12677E-03 -0.13357E-03 1453 0.157E-02 0.320E-02
RMM: 48 -0.107589219027E+04 -0.12448E-03 -0.13069E-03 1405 0.150E-02 0.328E-02
RMM: 49 -0.107589231422E+04 -0.12395E-03 -0.12979E-03 1424 0.153E-02 0.336E-02
RMM: 50 -0.107589243910E+04 -0.12488E-03 -0.12900E-03 1461 0.155E-02 0.347E-02
RMM: 51 -0.107589256542E+04 -0.12633E-03 -0.12903E-03 1553 0.159E-02 0.360E-02
RMM: 52 -0.107589268617E+04 -0.12075E-03 -0.12800E-03 1472 0.159E-02 0.368E-02
RMM: 53 -0.107589280409E+04 -0.11792E-03 -0.12644E-03 1477 0.155E-02 0.373E-02
RMM: 54 -0.107589292150E+04 -0.11742E-03 -0.12428E-03 1418 0.149E-02 0.380E-02
RMM: 55 -0.107589303792E+04 -0.11641E-03 -0.12292E-03 1440 0.151E-02 0.388E-02
RMM: 56 -0.107589315329E+04 -0.11537E-03 -0.12195E-03 1415 0.151E-02 0.395E-02
RMM: 57 -0.107589325577E+04 -0.10248E-03 -0.12180E-03 1495 0.155E-02 0.388E-02
RMM: 58 -0.107589336443E+04 -0.10866E-03 -0.11837E-03 1453 0.148E-02 0.391E-02
RMM: 59 -0.107589347597E+04 -0.11154E-03 -0.12024E-03 1488 0.159E-02 0.396E-02
RMM: 60 -0.107589358650E+04 -0.11052E-03 -0.11797E-03 1474 0.153E-02 0.402E-02
RMM: 61 -0.107589369573E+04 -0.10924E-03 -0.11638E-03 1451 0.151E-02 0.409E-02
RMM: 62 -0.107589380511E+04 -0.10937E-03 -0.11462E-03 1445 0.151E-02 0.417E-02
RMM: 63 -0.107589391187E+04 -0.10677E-03 -0.11485E-03 1489 0.156E-02 0.423E-02
RMM: 64 -0.107589401698E+04 -0.10511E-03 -0.11351E-03 1494 0.156E-02 0.428E-02
RMM: 65 -0.107589412123E+04 -0.10425E-03 -0.11234E-03 1488 0.159E-02 0.434E-02
RMM: 66 -0.107589422592E+04 -0.10469E-03 -0.11226E-03 1493 0.162E-02 0.440E-02
RMM: 67 -0.107589433165E+04 -0.10573E-03 -0.11134E-03 1471 0.158E-02 0.449E-02
RMM: 68 -0.107589443420E+04 -0.10255E-03 -0.10928E-03 1472 0.157E-02 0.457E-02
RMM: 69 -0.107589453687E+04 -0.10267E-03 -0.10991E-03 1503 0.166E-02 0.464E-02
RMM: 70 -0.107589463813E+04 -0.10126E-03 -0.10831E-03 1493 0.159E-02 0.471E-02
RMM: 71 -0.107589473792E+04 -0.99785E-04 -0.10654E-03 1462 0.155E-02 0.478E-02
RMM: 72 -0.107589483877E+04 -0.10086E-03 -0.10624E-03 1478 0.161E-02 0.486E-02
RMM: 73 -0.107589493872E+04 -0.99953E-04 -0.10620E-03 1581 0.162E-02 0.494E-02
RMM: 74 -0.107589503636E+04 -0.97635E-04 -0.10418E-03 1496 0.159E-02 0.501E-02
RMM: 75 -0.107589513244E+04 -0.96077E-04 -0.10334E-03 1485 0.161E-02 0.508E-02
RMM: 76 -0.107589522798E+04 -0.95542E-04 -0.10410E-03 1505 0.167E-02 0.514E-02
RMM: 77 -0.107589532276E+04 -0.94783E-04 -0.10109E-03 1478 0.159E-02 0.522E-02
RMM: 78 -0.107589541668E+04 -0.93915E-04 -0.10193E-03 1527 0.165E-02 0.528E-02
RMM: 79 -0.107589550702E+04 -0.90345E-04 -0.98558E-04 1432 0.157E-02
580 T= 771. E= -.10764447E+04 F= -.10758955E+04 E0= -.10758589E+04 EK= 0.15441E+02 SP= -.16E+02 SK= 0.45E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107561616105E+04 0.27926E+00 -0.15625E+00 3321 0.132E+00 0.392E-01
RMM: 2 -0.107562223537E+04 -0.60743E-02 -0.10493E-01 4172 0.372E-01 0.285E-01
RMM: 3 -0.107562310892E+04 -0.87356E-03 -0.21853E-02 4307 0.136E-01 0.235E-01
RMM: 4 -0.107562280285E+04 0.30608E-03 -0.69301E-03 3809 0.617E-02 0.117E-01
RMM: 5 -0.107562300308E+04 -0.20024E-03 -0.32250E-03 3177 0.321E-02 0.469E-02
RMM: 6 -0.107562315825E+04 -0.15517E-03 -0.19863E-03 2557 0.185E-02 0.336E-02
RMM: 7 -0.107562328312E+04 -0.12487E-03 -0.17237E-03 2269 0.139E-02 0.133E-02
RMM: 8 -0.107562343091E+04 -0.14779E-03 -0.15247E-03 2061 0.115E-02 0.649E-03
RMM: 9 -0.107562357419E+04 -0.14327E-03 -0.14514E-03 1845 0.973E-03 0.400E-03
RMM: 10 -0.107562371318E+04 -0.13899E-03 -0.14200E-03 1951 0.125E-02 0.187E-03
RMM: 11 -0.107562384758E+04 -0.13440E-03 -0.13997E-03 1955 0.125E-02 0.177E-03
RMM: 12 -0.107562397178E+04 -0.12420E-03 -0.12958E-03 1684 0.117E-02 0.180E-03
RMM: 13 -0.107562409501E+04 -0.12323E-03 -0.13031E-03 1602 0.145E-02 0.230E-03
RMM: 14 -0.107562421618E+04 -0.12117E-03 -0.12873E-03 1523 0.156E-02 0.312E-03
RMM: 15 -0.107562433455E+04 -0.11837E-03 -0.12556E-03 1474 0.147E-02 0.366E-03
RMM: 16 -0.107562444879E+04 -0.11424E-03 -0.12133E-03 1505 0.148E-02 0.436E-03
RMM: 17 -0.107562456001E+04 -0.11122E-03 -0.11746E-03 1415 0.144E-02 0.499E-03
RMM: 18 -0.107562467009E+04 -0.11008E-03 -0.11799E-03 1585 0.166E-02 0.563E-03
RMM: 19 -0.107562477856E+04 -0.10847E-03 -0.11529E-03 1477 0.145E-02 0.624E-03
RMM: 20 -0.107562488155E+04 -0.10299E-03 -0.10903E-03 1399 0.139E-02 0.687E-03
RMM: 21 -0.107562498471E+04 -0.10316E-03 -0.11078E-03 1514 0.162E-02 0.751E-03
RMM: 22 -0.107562508591E+04 -0.10120E-03 -0.10828E-03 1477 0.151E-02 0.814E-03
RMM: 23 -0.107562518412E+04 -0.98208E-04 -0.10481E-03 1421 0.144E-02 0.877E-03
RMM: 24 -0.107562528010E+04 -0.95987E-04 -0.10286E-03 1459 0.149E-02 0.936E-03
RMM: 25 -0.107562537440E+04 -0.94295E-04 -0.10135E-03 1425 0.155E-02 0.100E-02
RMM: 26 -0.107562546778E+04 -0.93380E-04 -0.10093E-03 1461 0.162E-02 0.106E-02
RMM: 27 -0.107562555987E+04 -0.92088E-04 -0.99792E-04 1466 0.157E-02
581 T= 748. E= -.10764286E+04 F= -.10756256E+04 E0= -.10755880E+04 EK= 0.14979E+02 SP= -.16E+02 SK= 0.60E-01
Information: wavefunction orthogonal band 656 0.8850
Information: wavefunction orthogonal band 657 0.8920
Information: wavefunction orthogonal band 659 0.8938
Information: wavefunction orthogonal band 692 0.8839
Information: wavefunction orthogonal band 730 0.8989
Information: wavefunction orthogonal band 738 0.8975
Information: wavefunction orthogonal band 654 0.8873
Information: wavefunction orthogonal band 655 0.8947
Information: wavefunction orthogonal band 659 0.8935
Information: wavefunction orthogonal band 682 0.8976
Information: wavefunction orthogonal band 700 0.8885
Information: wavefunction orthogonal band 704 0.8978
Information: wavefunction orthogonal band 735 0.8999
Information: wavefunction orthogonal band 778 0.8947
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107555552425E+04 0.69944E-01 -0.98763E-01 3347 0.106E+00 0.321E-01
RMM: 2 -0.107555982569E+04 -0.43014E-02 -0.85238E-02 4245 0.314E-01 0.227E-01
RMM: 3 -0.107555992720E+04 -0.10151E-03 -0.17742E-02 4292 0.114E-01 0.183E-01
RMM: 4 -0.107556003199E+04 -0.10479E-03 -0.58750E-03 3738 0.493E-02 0.114E-01
RMM: 5 -0.107556032538E+04 -0.29339E-03 -0.40521E-03 3187 0.322E-02 0.389E-02
RMM: 6 -0.107556055194E+04 -0.22656E-03 -0.29251E-03 2675 0.189E-02 0.262E-02
RMM: 7 -0.107556077173E+04 -0.21979E-03 -0.24796E-03 2051 0.124E-02 0.139E-02
RMM: 8 -0.107556101632E+04 -0.24459E-03 -0.24787E-03 2167 0.126E-02 0.629E-03
RMM: 9 -0.107556124030E+04 -0.22398E-03 -0.22593E-03 1857 0.905E-03 0.417E-03
RMM: 10 -0.107556146225E+04 -0.22196E-03 -0.22295E-03 1926 0.116E-02 0.274E-03
RMM: 11 -0.107556167877E+04 -0.21651E-03 -0.22162E-03 2174 0.149E-02 0.176E-03
RMM: 12 -0.107556188850E+04 -0.20974E-03 -0.21485E-03 1802 0.126E-02 0.180E-03
RMM: 13 -0.107556209110E+04 -0.20260E-03 -0.20946E-03 1582 0.141E-02 0.254E-03
RMM: 14 -0.107556229359E+04 -0.20249E-03 -0.21135E-03 1610 0.169E-02 0.373E-03
RMM: 15 -0.107556249169E+04 -0.19810E-03 -0.20588E-03 1587 0.164E-02 0.463E-03
RMM: 16 -0.107556268705E+04 -0.19536E-03 -0.20307E-03 1548 0.161E-02 0.558E-03
RMM: 17 -0.107556287726E+04 -0.19021E-03 -0.19810E-03 1557 0.170E-02 0.658E-03
RMM: 18 -0.107556306774E+04 -0.19048E-03 -0.19880E-03 1645 0.180E-02 0.735E-03
RMM: 19 -0.107556325352E+04 -0.18578E-03 -0.19374E-03 1567 0.160E-02 0.816E-03
RMM: 20 -0.107556343415E+04 -0.18063E-03 -0.18718E-03 1467 0.148E-02 0.911E-03
RMM: 21 -0.107556361267E+04 -0.17852E-03 -0.18741E-03 1591 0.172E-02 0.999E-03
RMM: 22 -0.107556378856E+04 -0.17589E-03 -0.18421E-03 1517 0.160E-02 0.109E-02
RMM: 23 -0.107556396162E+04 -0.17306E-03 -0.18248E-03 1526 0.167E-02 0.117E-02
RMM: 24 -0.107556413238E+04 -0.17076E-03 -0.18245E-03 1580 0.171E-02 0.126E-02
RMM: 25 -0.107556429461E+04 -0.16223E-03 -0.17487E-03 1527 0.166E-02 0.134E-02
RMM: 26 -0.107556445759E+04 -0.16298E-03 -0.17054E-03 1493 0.164E-02 0.142E-02
RMM: 27 -0.107556461907E+04 -0.16148E-03 -0.16959E-03 1580 0.175E-02 0.150E-02
RMM: 28 -0.107556477727E+04 -0.15819E-03 -0.16616E-03 1519 0.165E-02 0.158E-02
RMM: 29 -0.107556493271E+04 -0.15544E-03 -0.16295E-03 1518 0.162E-02 0.166E-02
RMM: 30 -0.107556508532E+04 -0.15261E-03 -0.16028E-03 1504 0.163E-02 0.174E-02
RMM: 31 -0.107556523715E+04 -0.15183E-03 -0.15998E-03 1562 0.167E-02 0.182E-02
RMM: 32 -0.107556538403E+04 -0.14688E-03 -0.15376E-03 1429 0.151E-02 0.190E-02
RMM: 33 -0.107556552922E+04 -0.14519E-03 -0.15281E-03 1484 0.161E-02 0.197E-02
RMM: 34 -0.107556567170E+04 -0.14248E-03 -0.14993E-03 1440 0.162E-02 0.205E-02
RMM: 35 -0.107556581237E+04 -0.14066E-03 -0.14879E-03 1503 0.167E-02 0.212E-02
RMM: 36 -0.107556595142E+04 -0.13905E-03 -0.14626E-03 1477 0.161E-02 0.220E-02
RMM: 37 -0.107556608744E+04 -0.13602E-03 -0.14366E-03 1465 0.158E-02 0.227E-02
RMM: 38 -0.107556622051E+04 -0.13308E-03 -0.13972E-03 1406 0.152E-02 0.235E-02
RMM: 39 -0.107556635259E+04 -0.13207E-03 -0.13971E-03 1465 0.162E-02 0.242E-02
RMM: 40 -0.107556648119E+04 -0.12861E-03 -0.13575E-03 1423 0.156E-02 0.249E-02
RMM: 41 -0.107556661017E+04 -0.12898E-03 -0.13722E-03 1512 0.166E-02 0.256E-02
RMM: 42 -0.107556673404E+04 -0.12387E-03 -0.13043E-03 1406 0.149E-02 0.263E-02
RMM: 43 -0.107556685717E+04 -0.12313E-03 -0.13100E-03 1461 0.164E-02 0.269E-02
RMM: 44 -0.107556697846E+04 -0.12129E-03 -0.12914E-03 1464 0.163E-02 0.277E-02
RMM: 45 -0.107556709784E+04 -0.11938E-03 -0.12731E-03 1458 0.163E-02 0.283E-02
RMM: 46 -0.107556721486E+04 -0.11702E-03 -0.12422E-03 1431 0.157E-02 0.290E-02
RMM: 47 -0.107556733081E+04 -0.11595E-03 -0.12340E-03 1450 0.159E-02 0.297E-02
RMM: 48 -0.107556744372E+04 -0.11291E-03 -0.12000E-03 1402 0.156E-02 0.304E-02
RMM: 49 -0.107556755674E+04 -0.11302E-03 -0.12092E-03 1486 0.165E-02 0.310E-02
RMM: 50 -0.107556766644E+04 -0.10970E-03 -0.11659E-03 1381 0.149E-02 0.317E-02
RMM: 51 -0.107556777485E+04 -0.10841E-03 -0.11547E-03 1422 0.153E-02 0.323E-02
RMM: 52 -0.107556788091E+04 -0.10606E-03 -0.11253E-03 1404 0.153E-02 0.329E-02
RMM: 53 -0.107556798692E+04 -0.10602E-03 -0.11323E-03 1435 0.160E-02 0.336E-02
RMM: 54 -0.107556809163E+04 -0.10471E-03 -0.11091E-03 1422 0.151E-02 0.343E-02
RMM: 55 -0.107556819348E+04 -0.10184E-03 -0.10705E-03 1408 0.146E-02 0.350E-02
RMM: 56 -0.107556829383E+04 -0.10035E-03 -0.10758E-03 1466 0.154E-02 0.355E-02
RMM: 57 -0.107556839639E+04 -0.10257E-03 -0.10680E-03 1452 0.151E-02 0.366E-02
RMM: 58 -0.107556849243E+04 -0.96035E-04 -0.10108E-03 1339 0.138E-02 0.374E-02
RMM: 59 -0.107556858842E+04 -0.95989E-04 -0.10430E-03 1459 0.163E-02 0.379E-02
RMM: 60 -0.107556868195E+04 -0.93535E-04 -0.10128E-03 1398 0.149E-02 0.385E-02
RMM: 61 -0.107556877402E+04 -0.92067E-04 -0.98542E-04 1389 0.143E-02
582 T= 733. E= -.10764346E+04 F= -.10755688E+04 E0= -.10755304E+04 EK= 0.14690E+02 SP= -.16E+02 SK= 0.71E-01
Information: wavefunction orthogonal band 656 0.8890
Information: wavefunction orthogonal band 657 0.8958
Information: wavefunction orthogonal band 654 0.8750
Information: wavefunction orthogonal band 668 0.8883
Information: wavefunction orthogonal band 670 0.8992
Information: wavefunction orthogonal band 678 0.8944
Information: wavefunction orthogonal band 777 0.8863
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107565067895E+04 -0.81997E-01 -0.10860E+00 3308 0.106E+00 0.351E-01
RMM: 2 -0.107565527693E+04 -0.45980E-02 -0.76114E-02 4129 0.295E-01 0.262E-01
RMM: 3 -0.107565615582E+04 -0.87890E-03 -0.16272E-02 4118 0.106E-01 0.203E-01
RMM: 4 -0.107565606120E+04 0.94622E-04 -0.53831E-03 3539 0.512E-02 0.972E-02
RMM: 5 -0.107565616792E+04 -0.10671E-03 -0.23931E-03 3142 0.271E-02 0.376E-02
RMM: 6 -0.107565628710E+04 -0.11918E-03 -0.15511E-03 2251 0.157E-02 0.248E-02
RMM: 7 -0.107565639569E+04 -0.10860E-03 -0.13595E-03 2074 0.124E-02 0.101E-02
RMM: 8 -0.107565651808E+04 -0.12238E-03 -0.12605E-03 2002 0.116E-02 0.472E-03
RMM: 9 -0.107565663572E+04 -0.11764E-03 -0.12083E-03 1869 0.118E-02 0.275E-03
RMM: 10 -0.107565675547E+04 -0.11976E-03 -0.12510E-03 2042 0.140E-02 0.163E-03
RMM: 11 -0.107565686477E+04 -0.10930E-03 -0.11237E-03 1751 0.986E-03 0.129E-03
RMM: 12 -0.107565697146E+04 -0.10669E-03 -0.11149E-03 1724 0.122E-02 0.119E-03
RMM: 13 -0.107565707495E+04 -0.10348E-03 -0.11053E-03 1557 0.148E-02 0.123E-03
RMM: 14 -0.107565718158E+04 -0.10663E-03 -0.11511E-03 1641 0.165E-02 0.137E-03
RMM: 15 -0.107565728104E+04 -0.99463E-04 -0.10637E-03 1437 0.135E-02 0.180E-03
RMM: 16 -0.107565737985E+04 -0.98803E-04 -0.10508E-03 1463 0.143E-02 0.242E-03
RMM: 17 -0.107565747528E+04 -0.95434E-04 -0.10235E-03 1483 0.151E-02 0.280E-03
RMM: 18 -0.107565757008E+04 -0.94799E-04 -0.10208E-03 1492 0.158E-02 0.340E-03
RMM: 19 -0.107565766281E+04 -0.92729E-04 -0.99775E-04 1505 0.151E-02
583 T= 726. E= -.10764291E+04 F= -.10756577E+04 E0= -.10756208E+04 EK= 0.14545E+02 SP= -.15E+02 SK= 0.80E-01
Information: wavefunction orthogonal band 658 0.8878
Information: wavefunction orthogonal band 662 0.8841
Information: wavefunction orthogonal band 663 0.8811
Information: wavefunction orthogonal band 664 0.8835
Information: wavefunction orthogonal band 665 0.8837
Information: wavefunction orthogonal band 666 0.8902
Information: wavefunction orthogonal band 667 0.8928
Information: wavefunction orthogonal band 668 0.8929
Information: wavefunction orthogonal band 669 0.8943
Information: wavefunction orthogonal band 670 0.8869
Information: wavefunction orthogonal band 671 0.8844
Information: wavefunction orthogonal band 672 0.8807
Information: wavefunction orthogonal band 673 0.8895
Information: wavefunction orthogonal band 674 0.8924
Information: wavefunction orthogonal band 679 0.8902
Information: wavefunction orthogonal band 680 0.8990
Information: wavefunction orthogonal band 682 0.8950
Information: wavefunction orthogonal band 684 0.8974
Information: wavefunction orthogonal band 685 0.8975
Information: wavefunction orthogonal band 694 0.8984
Information: wavefunction orthogonal band 717 0.8798
Information: wavefunction orthogonal band 736 0.8809
Information: wavefunction orthogonal band 777 0.8799
Information: wavefunction orthogonal band 655 0.8835
Information: wavefunction orthogonal band 657 0.8987
Information: wavefunction orthogonal band 658 0.8695
Information: wavefunction orthogonal band 659 0.8713
Information: wavefunction orthogonal band 660 0.8780
Information: wavefunction orthogonal band 661 0.8809
Information: wavefunction orthogonal band 662 0.8775
Information: wavefunction orthogonal band 663 0.8825
Information: wavefunction orthogonal band 664 0.8818
Information: wavefunction orthogonal band 665 0.8958
Information: wavefunction orthogonal band 666 0.8970
Information: wavefunction orthogonal band 668 0.8992
Information: wavefunction orthogonal band 669 0.8979
Information: wavefunction orthogonal band 671 0.8909
Information: wavefunction orthogonal band 673 0.8965
Information: wavefunction orthogonal band 677 0.8987
Information: wavefunction orthogonal band 679 0.8975
Information: wavefunction orthogonal band 680 0.8814
Information: wavefunction orthogonal band 686 0.8879
Information: wavefunction orthogonal band 687 0.8959
Information: wavefunction orthogonal band 688 0.8826
Information: wavefunction orthogonal band 693 0.9000
Information: wavefunction orthogonal band 695 0.8864
Information: wavefunction orthogonal band 775 0.8954
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107586704454E+04 -0.20947E+00 -0.10461E+00 3337 0.102E+00 0.338E-01
RMM: 2 -0.107587138714E+04 -0.43426E-02 -0.71843E-02 4102 0.281E-01 0.253E-01
RMM: 3 -0.107587232681E+04 -0.93966E-03 -0.17328E-02 4119 0.103E-01 0.205E-01
RMM: 4 -0.107587221286E+04 0.11395E-03 -0.54358E-03 3524 0.481E-02 0.975E-02
RMM: 5 -0.107587237260E+04 -0.15974E-03 -0.26763E-03 3011 0.263E-02 0.343E-02
RMM: 6 -0.107587253919E+04 -0.16658E-03 -0.19676E-03 2256 0.155E-02 0.195E-02
RMM: 7 -0.107587269788E+04 -0.15869E-03 -0.17236E-03 2040 0.120E-02 0.949E-03
RMM: 8 -0.107587285942E+04 -0.16154E-03 -0.16592E-03 1921 0.108E-02 0.472E-03
RMM: 9 -0.107587301379E+04 -0.15437E-03 -0.15796E-03 1905 0.120E-02 0.279E-03
RMM: 10 -0.107587317010E+04 -0.15631E-03 -0.16182E-03 2006 0.137E-02 0.163E-03
RMM: 11 -0.107587331418E+04 -0.14408E-03 -0.14791E-03 1790 0.111E-02 0.146E-03
RMM: 12 -0.107587345630E+04 -0.14213E-03 -0.14729E-03 1770 0.129E-02 0.155E-03
RMM: 13 -0.107587359298E+04 -0.13668E-03 -0.14365E-03 1631 0.144E-02 0.210E-03
RMM: 14 -0.107587372978E+04 -0.13680E-03 -0.14324E-03 1538 0.150E-02 0.326E-03
RMM: 15 -0.107587386167E+04 -0.13189E-03 -0.13902E-03 1538 0.150E-02 0.317E-03
RMM: 16 -0.107587399300E+04 -0.13133E-03 -0.13895E-03 1511 0.150E-02 0.338E-03
RMM: 17 -0.107587411909E+04 -0.12610E-03 -0.13365E-03 1466 0.147E-02 0.358E-03
RMM: 18 -0.107587424453E+04 -0.12543E-03 -0.13434E-03 1511 0.161E-02 0.427E-03
RMM: 19 -0.107587436692E+04 -0.12239E-03 -0.12929E-03 1493 0.151E-02 0.493E-03
RMM: 20 -0.107587448775E+04 -0.12083E-03 -0.12761E-03 1458 0.150E-02 0.551E-03
RMM: 21 -0.107587460490E+04 -0.11716E-03 -0.12465E-03 1528 0.156E-02 0.611E-03
RMM: 22 -0.107587472103E+04 -0.11613E-03 -0.12366E-03 1468 0.155E-02 0.673E-03
RMM: 23 -0.107587483452E+04 -0.11350E-03 -0.12086E-03 1490 0.157E-02 0.738E-03
RMM: 24 -0.107587494655E+04 -0.11202E-03 -0.11968E-03 1513 0.160E-02 0.803E-03
RMM: 25 -0.107587505557E+04 -0.10902E-03 -0.11653E-03 1465 0.159E-02 0.868E-03
RMM: 26 -0.107587516410E+04 -0.10853E-03 -0.11629E-03 1510 0.164E-02 0.933E-03
RMM: 27 -0.107587526979E+04 -0.10569E-03 -0.11314E-03 1480 0.159E-02 0.997E-03
RMM: 28 -0.107587537340E+04 -0.10362E-03 -0.11120E-03 1451 0.163E-02 0.106E-02
RMM: 29 -0.107587547707E+04 -0.10367E-03 -0.11178E-03 1526 0.170E-02 0.112E-02
RMM: 30 -0.107587557885E+04 -0.10178E-03 -0.10907E-03 1482 0.158E-02 0.118E-02
RMM: 31 -0.107587567807E+04 -0.99221E-04 -0.10630E-03 1457 0.151E-02 0.125E-02
RMM: 32 -0.107587577593E+04 -0.97855E-04 -0.10523E-03 1485 0.155E-02 0.131E-02
RMM: 33 -0.107587587208E+04 -0.96148E-04 -0.10370E-03 1458 0.156E-02 0.137E-02
RMM: 34 -0.107587596668E+04 -0.94603E-04 -0.10255E-03 1457 0.158E-02 0.143E-02
RMM: 35 -0.107587605923E+04 -0.92551E-04 -0.99992E-04 1436 0.154E-02
584 T= 724. E= -.10764334E+04 F= -.10758761E+04 E0= -.10758426E+04 EK= 0.14510E+02 SP= -.15E+02 SK= 0.88E-01
Information: wavefunction orthogonal band 656 0.8588
Information: wavefunction orthogonal band 657 0.8873
Information: wavefunction orthogonal band 652 0.8977
Information: wavefunction orthogonal band 656 0.8851
Information: wavefunction orthogonal band 657 0.8875
Information: wavefunction orthogonal band 775 0.8994
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107608192264E+04 -0.20596E+00 -0.88634E-01 3339 0.972E-01 0.271E-01
RMM: 2 -0.107608617435E+04 -0.42517E-02 -0.63790E-02 4155 0.272E-01 0.207E-01
RMM: 3 -0.107608667927E+04 -0.50493E-03 -0.13622E-02 4042 0.990E-02 0.179E-01
RMM: 4 -0.107608662380E+04 0.55477E-04 -0.38137E-03 3556 0.434E-02 0.106E-01
RMM: 5 -0.107608677061E+04 -0.14682E-03 -0.23484E-03 3045 0.280E-02 0.291E-02
RMM: 6 -0.107608688000E+04 -0.10939E-03 -0.13607E-03 2345 0.163E-02 0.214E-02
RMM: 7 -0.107608697278E+04 -0.92780E-04 -0.11548E-03 2010 0.112E-02 0.115E-02
RMM: 8 -0.107608707853E+04 -0.10575E-03 -0.11210E-03 2089 0.121E-02 0.508E-03
RMM: 9 -0.107608717961E+04 -0.10108E-03 -0.10483E-03 1843 0.996E-03 0.350E-03
RMM: 10 -0.107608727608E+04 -0.96471E-04 -0.99695E-04 1869 0.110E-02
585 T= 721. E= -.10764517E+04 F= -.10760873E+04 E0= -.10760543E+04 EK= 0.14444E+02 SP= -.15E+02 SK= 0.95E-01
Information: wavefunction orthogonal band 656 0.8972
Information: wavefunction orthogonal band 658 0.8961
Information: wavefunction orthogonal band 763 0.8943
Information: wavefunction orthogonal band 772 0.8657
Information: wavefunction orthogonal band 776 0.8969
Information: wavefunction orthogonal band 777 0.8894
Information: wavefunction orthogonal band 771 0.8912
Information: wavefunction orthogonal band 773 0.8751
Information: wavefunction orthogonal band 774 0.8091
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107605674757E+04 0.30432E-01 -0.11213E+00 3312 0.109E+00 0.320E-01
RMM: 2 -0.107606190285E+04 -0.51553E-02 -0.75813E-02 4113 0.302E-01 0.237E-01
RMM: 3 -0.107606298605E+04 -0.10832E-02 -0.17319E-02 4066 0.113E-01 0.185E-01
RMM: 4 -0.107606294853E+04 0.37517E-04 -0.52041E-03 3552 0.512E-02 0.104E-01
RMM: 5 -0.107606300932E+04 -0.60789E-04 -0.23798E-03 3084 0.282E-02 0.379E-02
RMM: 6 -0.107606313681E+04 -0.12748E-03 -0.15336E-03 2301 0.164E-02 0.217E-02
RMM: 7 -0.107606325500E+04 -0.11819E-03 -0.13073E-03 1963 0.119E-02 0.125E-02
RMM: 8 -0.107606337118E+04 -0.11618E-03 -0.12267E-03 1990 0.113E-02 0.451E-03
RMM: 9 -0.107606348709E+04 -0.11591E-03 -0.11915E-03 1855 0.112E-02 0.313E-03
RMM: 10 -0.107606359863E+04 -0.11154E-03 -0.11572E-03 1922 0.121E-02 0.155E-03
RMM: 11 -0.107606370319E+04 -0.10455E-03 -0.10831E-03 1826 0.111E-02 0.116E-03
RMM: 12 -0.107606380390E+04 -0.10072E-03 -0.10601E-03 1833 0.129E-02 0.129E-03
RMM: 13 -0.107606390100E+04 -0.97098E-04 -0.10374E-03 1572 0.136E-02 0.198E-03
RMM: 14 -0.107606399401E+04 -0.93007E-04 -0.99077E-04 1472 0.142E-02
586 T= 707. E= -.10764469E+04 F= -.10760640E+04 E0= -.10760317E+04 EK= 0.14161E+02 SP= -.15E+02 SK= 0.99E-01
Information: wavefunction orthogonal band 657 0.8996
Information: wavefunction orthogonal band 659 0.8937
Information: wavefunction orthogonal band 668 0.8887
Information: wavefunction orthogonal band 689 0.8968
Information: wavefunction orthogonal band 764 0.8785
Information: wavefunction orthogonal band 771 0.8740
Information: wavefunction orthogonal band 773 0.8915
Information: wavefunction orthogonal band 654 0.8914
Information: wavefunction orthogonal band 657 0.8841
Information: wavefunction orthogonal band 659 0.8977
Information: wavefunction orthogonal band 663 0.8945
Information: wavefunction orthogonal band 665 0.8913
Information: wavefunction orthogonal band 666 0.8908
Information: wavefunction orthogonal band 667 0.8965
Information: wavefunction orthogonal band 673 0.8970
Information: wavefunction orthogonal band 674 0.8972
Information: wavefunction orthogonal band 675 0.8983
Information: wavefunction orthogonal band 681 0.8983
Information: wavefunction orthogonal band 769 0.8768
Information: wavefunction orthogonal band 770 0.8134
Information: wavefunction orthogonal band 771 0.8064
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107586879452E+04 0.19511E+00 -0.12447E+00 3304 0.114E+00 0.328E-01
RMM: 2 -0.107587475900E+04 -0.59645E-02 -0.85816E-02 4104 0.325E-01 0.244E-01
RMM: 3 -0.107587572358E+04 -0.96458E-03 -0.18691E-02 4039 0.119E-01 0.162E-01
RMM: 4 -0.107587619236E+04 -0.46878E-03 -0.76149E-03 3714 0.559E-02 0.929E-02
RMM: 5 -0.107587623162E+04 -0.39264E-04 -0.34224E-03 3045 0.272E-02 0.468E-02
RMM: 6 -0.107587647913E+04 -0.24750E-03 -0.28089E-03 2474 0.176E-02 0.203E-02
RMM: 7 -0.107587672106E+04 -0.24193E-03 -0.24494E-03 2079 0.136E-02 0.110E-02
RMM: 8 -0.107587695518E+04 -0.23413E-03 -0.24041E-03 2019 0.114E-02 0.697E-03
RMM: 9 -0.107587717749E+04 -0.22230E-03 -0.22398E-03 1900 0.120E-02 0.392E-03
RMM: 10 -0.107587740516E+04 -0.22767E-03 -0.23143E-03 2153 0.151E-02 0.189E-03
RMM: 11 -0.107587761386E+04 -0.20870E-03 -0.21249E-03 1815 0.119E-02 0.178E-03
RMM: 12 -0.107587782346E+04 -0.20960E-03 -0.21656E-03 2044 0.147E-02 0.217E-03
RMM: 13 -0.107587801983E+04 -0.19637E-03 -0.20206E-03 1568 0.125E-02 0.324E-03
RMM: 14 -0.107587821735E+04 -0.19752E-03 -0.20375E-03 1677 0.159E-02 0.327E-03
RMM: 15 -0.107587840786E+04 -0.19051E-03 -0.19767E-03 1636 0.163E-02 0.344E-03
RMM: 16 -0.107587859674E+04 -0.18889E-03 -0.19582E-03 1676 0.160E-02 0.336E-03
RMM: 17 -0.107587877671E+04 -0.17996E-03 -0.18683E-03 1543 0.150E-02 0.367E-03
RMM: 18 -0.107587895567E+04 -0.17897E-03 -0.18686E-03 1575 0.162E-02 0.407E-03
RMM: 19 -0.107587912727E+04 -0.17160E-03 -0.17920E-03 1524 0.153E-02 0.484E-03
RMM: 20 -0.107587929655E+04 -0.16928E-03 -0.17685E-03 1534 0.157E-02 0.538E-03
RMM: 21 -0.107587945938E+04 -0.16283E-03 -0.17054E-03 1521 0.155E-02 0.610E-03
RMM: 22 -0.107587961984E+04 -0.16046E-03 -0.16838E-03 1528 0.162E-02 0.672E-03
RMM: 23 -0.107587977651E+04 -0.15667E-03 -0.16572E-03 1535 0.168E-02 0.742E-03
RMM: 24 -0.107587992877E+04 -0.15226E-03 -0.16201E-03 1565 0.165E-02 0.808E-03
RMM: 25 -0.107588007560E+04 -0.14682E-03 -0.15659E-03 1521 0.166E-02 0.872E-03
RMM: 26 -0.107588022104E+04 -0.14544E-03 -0.15340E-03 1547 0.168E-02 0.933E-03
RMM: 27 -0.107588036220E+04 -0.14116E-03 -0.14931E-03 1529 0.161E-02 0.999E-03
RMM: 28 -0.107588049929E+04 -0.13709E-03 -0.14468E-03 1486 0.161E-02 0.106E-02
RMM: 29 -0.107588063308E+04 -0.13380E-03 -0.14238E-03 1533 0.169E-02 0.112E-02
RMM: 30 -0.107588076463E+04 -0.13155E-03 -0.13980E-03 1521 0.164E-02 0.118E-02
RMM: 31 -0.107588089093E+04 -0.12630E-03 -0.13447E-03 1477 0.163E-02 0.124E-02
RMM: 32 -0.107588101598E+04 -0.12505E-03 -0.13321E-03 1545 0.170E-02 0.129E-02
RMM: 33 -0.107588113732E+04 -0.12134E-03 -0.12943E-03 1519 0.165E-02 0.135E-02
RMM: 34 -0.107588125485E+04 -0.11753E-03 -0.12533E-03 1479 0.160E-02 0.141E-02
RMM: 35 -0.107588137039E+04 -0.11554E-03 -0.12340E-03 1501 0.168E-02 0.146E-02
RMM: 36 -0.107588148327E+04 -0.11287E-03 -0.12068E-03 1490 0.163E-02 0.151E-02
RMM: 37 -0.107588159238E+04 -0.10912E-03 -0.11681E-03 1468 0.159E-02 0.157E-02
RMM: 38 -0.107588169978E+04 -0.10740E-03 -0.11561E-03 1492 0.164E-02 0.162E-02
RMM: 39 -0.107588180420E+04 -0.10442E-03 -0.11244E-03 1456 0.159E-02 0.167E-02
RMM: 40 -0.107588190457E+04 -0.10037E-03 -0.10918E-03 1471 0.163E-02 0.172E-02
RMM: 41 -0.107588200418E+04 -0.99613E-04 -0.10709E-03 1490 0.164E-02 0.176E-02
RMM: 42 -0.107588210056E+04 -0.96370E-04 -0.10423E-03 1467 0.159E-02 0.181E-02
RMM: 43 -0.107588219558E+04 -0.95020E-04 -0.10236E-03 1463 0.158E-02 0.186E-02
RMM: 44 -0.107588228792E+04 -0.92345E-04 -0.99509E-04 1457 0.155E-02
587 T= 685. E= -.10764322E+04 F= -.10758823E+04 E0= -.10758506E+04 EK= 0.13734E+02 SP= -.14E+02 SK= 0.96E-01
Information: wavefunction orthogonal band 660 0.8993
Information: wavefunction orthogonal band 661 0.8941
Information: wavefunction orthogonal band 665 0.8975
Information: wavefunction orthogonal band 669 0.8972
Information: wavefunction orthogonal band 671 0.8988
Information: wavefunction orthogonal band 674 0.8894
Information: wavefunction orthogonal band 676 0.8973
Information: wavefunction orthogonal band 680 0.8989
Information: wavefunction orthogonal band 683 0.8934
Information: wavefunction orthogonal band 767 0.8509
Information: wavefunction orthogonal band 769 0.8970
Information: wavefunction orthogonal band 770 0.8676
Information: wavefunction orthogonal band 654 0.8978
Information: wavefunction orthogonal band 655 0.8949
Information: wavefunction orthogonal band 661 0.8829
Information: wavefunction orthogonal band 665 0.8984
Information: wavefunction orthogonal band 759 0.8473
Information: wavefunction orthogonal band 760 0.8954
Information: wavefunction orthogonal band 762 0.8531
Information: wavefunction orthogonal band 763 0.8559
Information: wavefunction orthogonal band 765 0.8529
Information: wavefunction orthogonal band 766 0.8657
Information: wavefunction orthogonal band 767 0.8602
Information: wavefunction orthogonal band 768 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107580127402E+04 0.80922E-01 -0.12572E+00 3320 0.114E+00 0.330E-01
RMM: 2 -0.107580731517E+04 -0.60411E-02 -0.86235E-02 4095 0.327E-01 0.249E-01
RMM: 3 -0.107580826375E+04 -0.94859E-03 -0.17435E-02 4086 0.118E-01 0.169E-01
RMM: 4 -0.107580857874E+04 -0.31498E-03 -0.63492E-03 3753 0.570E-02 0.921E-02
RMM: 5 -0.107580847960E+04 0.99140E-04 -0.20809E-03 3102 0.272E-02 0.409E-02
RMM: 6 -0.107580859620E+04 -0.11661E-03 -0.14239E-03 2478 0.167E-02 0.190E-02
RMM: 7 -0.107580870306E+04 -0.10686E-03 -0.11804E-03 2032 0.120E-02 0.109E-02
RMM: 8 -0.107580880034E+04 -0.97278E-04 -0.10364E-03 1951 0.109E-02 0.594E-03
RMM: 9 -0.107580889788E+04 -0.97540E-04 -0.10109E-03 1940 0.118E-02 0.224E-03
RMM: 10 -0.107580899415E+04 -0.96269E-04 -0.10249E-03 2097 0.143E-02 0.174E-03
RMM: 11 -0.107580908161E+04 -0.87462E-04 -0.90860E-04 1775 0.106E-02
588 T= 670. E= -.10764182E+04 F= -.10758091E+04 E0= -.10757776E+04 EK= 0.13429E+02 SP= -.14E+02 SK= 0.87E-01
Information: wavefunction orthogonal band 656 0.8852
Information: wavefunction orthogonal band 660 0.8976
Information: wavefunction orthogonal band 677 0.8991
Information: wavefunction orthogonal band 678 0.8992
Information: wavefunction orthogonal band 684 0.8858
Information: wavefunction orthogonal band 685 0.8868
Information: wavefunction orthogonal band 686 0.8950
Information: wavefunction orthogonal band 687 0.8901
Information: wavefunction orthogonal band 688 0.8863
Information: wavefunction orthogonal band 689 0.8792
Information: wavefunction orthogonal band 690 0.8870
Information: wavefunction orthogonal band 691 0.8828
Information: wavefunction orthogonal band 692 0.8828
Information: wavefunction orthogonal band 693 0.8796
Information: wavefunction orthogonal band 694 0.8863
Information: wavefunction orthogonal band 695 0.8868
Information: wavefunction orthogonal band 696 0.8834
Information: wavefunction orthogonal band 697 0.8933
Information: wavefunction orthogonal band 698 0.8929
Information: wavefunction orthogonal band 699 0.8907
Information: wavefunction orthogonal band 700 0.8916
Information: wavefunction orthogonal band 701 0.8828
Information: wavefunction orthogonal band 702 0.8948
Information: wavefunction orthogonal band 704 0.8920
Information: wavefunction orthogonal band 705 0.8956
Information: wavefunction orthogonal band 706 0.8941
Information: wavefunction orthogonal band 707 0.8967
Information: wavefunction orthogonal band 708 0.8971
Information: wavefunction orthogonal band 709 0.8961
Information: wavefunction orthogonal band 713 0.8965
Information: wavefunction orthogonal band 714 0.8905
Information: wavefunction orthogonal band 715 0.8955
Information: wavefunction orthogonal band 716 0.8960
Information: wavefunction orthogonal band 717 0.8991
Information: wavefunction orthogonal band 720 0.8809
Information: wavefunction orthogonal band 722 0.8934
Information: wavefunction orthogonal band 724 0.8835
Information: wavefunction orthogonal band 726 0.8994
Information: wavefunction orthogonal band 728 0.8993
Information: wavefunction orthogonal band 731 0.8850
Information: wavefunction orthogonal band 737 0.8928
Information: wavefunction orthogonal band 751 0.8934
Information: wavefunction orthogonal band 755 0.8953
Information: wavefunction orthogonal band 758 0.8970
Information: wavefunction orthogonal band 759 0.8979
Information: wavefunction orthogonal band 761 0.8825
Information: wavefunction orthogonal band 762 0.8889
Information: wavefunction orthogonal band 764 0.8517
Information: wavefunction orthogonal band 766 0.8760
Information: wavefunction orthogonal band 654 0.8652
Information: wavefunction orthogonal band 655 0.8665
Information: wavefunction orthogonal band 657 0.8979
Information: wavefunction orthogonal band 659 0.8879
Information: wavefunction orthogonal band 662 0.8974
Information: wavefunction orthogonal band 684 0.8893
Information: wavefunction orthogonal band 688 0.8992
Information: wavefunction orthogonal band 689 0.8988
Information: wavefunction orthogonal band 690 0.8957
Information: wavefunction orthogonal band 693 0.8984
Information: wavefunction orthogonal band 694 0.8963
Information: wavefunction orthogonal band 698 0.8943
Information: wavefunction orthogonal band 699 0.8951
Information: wavefunction orthogonal band 701 0.8922
Information: wavefunction orthogonal band 703 0.8964
Information: wavefunction orthogonal band 706 0.8902
Information: wavefunction orthogonal band 708 0.8823
Information: wavefunction orthogonal band 710 0.8933
Information: wavefunction orthogonal band 711 0.8988
Information: wavefunction orthogonal band 712 0.8945
Information: wavefunction orthogonal band 713 0.8966
Information: wavefunction orthogonal band 742 0.8947
Information: wavefunction orthogonal band 750 0.8950
Information: wavefunction orthogonal band 751 0.8964
Information: wavefunction orthogonal band 752 0.8990
Information: wavefunction orthogonal band 755 0.8698
Information: wavefunction orthogonal band 756 0.8994
Information: wavefunction orthogonal band 757 0.8888
Information: wavefunction orthogonal band 758 0.8790
Information: wavefunction orthogonal band 759 0.8932
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107606456021E+04 -0.25557E+00 -0.14186E+00 3292 0.120E+00 0.403E-01
RMM: 2 -0.107607047955E+04 -0.59193E-02 -0.93893E-02 4114 0.329E-01 0.300E-01
RMM: 3 -0.107607166964E+04 -0.11901E-02 -0.22532E-02 4178 0.125E-01 0.184E-01
RMM: 4 -0.107607215139E+04 -0.48175E-03 -0.82805E-03 3728 0.594E-02 0.105E-01
RMM: 5 -0.107607204753E+04 0.10386E-03 -0.33303E-03 3085 0.291E-02 0.500E-02
RMM: 6 -0.107607227274E+04 -0.22520E-03 -0.26691E-03 2719 0.186E-02 0.192E-02
RMM: 7 -0.107607248224E+04 -0.20951E-03 -0.22271E-03 2095 0.127E-02 0.108E-02
RMM: 8 -0.107607268335E+04 -0.20110E-03 -0.20726E-03 2043 0.117E-02 0.733E-03
RMM: 9 -0.107607287880E+04 -0.19545E-03 -0.19895E-03 1989 0.116E-02 0.399E-03
RMM: 10 -0.107607306576E+04 -0.18696E-03 -0.19021E-03 1955 0.118E-02 0.188E-03
RMM: 11 -0.107607324327E+04 -0.17751E-03 -0.18129E-03 1853 0.110E-02 0.192E-03
RMM: 12 -0.107607341165E+04 -0.16838E-03 -0.17281E-03 1771 0.111E-02 0.240E-03
RMM: 13 -0.107607357338E+04 -0.16174E-03 -0.16700E-03 1564 0.121E-02 0.401E-03
RMM: 14 -0.107607372716E+04 -0.15377E-03 -0.16052E-03 1567 0.140E-02 0.391E-03
RMM: 15 -0.107607387534E+04 -0.14818E-03 -0.15662E-03 1694 0.155E-02 0.352E-03
RMM: 16 -0.107607401601E+04 -0.14068E-03 -0.14949E-03 1659 0.157E-02 0.353E-03
RMM: 17 -0.107607415339E+04 -0.13737E-03 -0.14511E-03 1636 0.160E-02 0.368E-03
RMM: 18 -0.107607428446E+04 -0.13107E-03 -0.13897E-03 1556 0.160E-02 0.438E-03
RMM: 19 -0.107607441074E+04 -0.12628E-03 -0.13334E-03 1521 0.152E-02 0.530E-03
RMM: 20 -0.107607453167E+04 -0.12093E-03 -0.12818E-03 1510 0.152E-02 0.611E-03
RMM: 21 -0.107607464647E+04 -0.11480E-03 -0.12204E-03 1478 0.151E-02 0.709E-03
RMM: 22 -0.107607475687E+04 -0.11040E-03 -0.11879E-03 1543 0.162E-02 0.791E-03
RMM: 23 -0.107607486294E+04 -0.10607E-03 -0.11342E-03 1483 0.155E-02 0.876E-03
RMM: 24 -0.107607496366E+04 -0.10072E-03 -0.10847E-03 1498 0.157E-02 0.959E-03
RMM: 25 -0.107607505855E+04 -0.94888E-04 -0.10243E-03 1484 0.159E-02 0.105E-02
RMM: 26 -0.107607515182E+04 -0.93267E-04 -0.10159E-03 1587 0.169E-02 0.114E-02
RMM: 27 -0.107607523818E+04 -0.86360E-04 -0.92986E-04 1455 0.149E-02
589 T= 672. E= -.10764324E+04 F= -.10760752E+04 E0= -.10760427E+04 EK= 0.13454E+02 SP= -.14E+02 SK= 0.76E-01
Information: wavefunction orthogonal band 656 0.8994
Information: wavefunction orthogonal band 661 0.8891
Information: wavefunction orthogonal band 662 0.8774
Information: wavefunction orthogonal band 656 0.8802
Information: wavefunction orthogonal band 657 0.8958
Information: wavefunction orthogonal band 658 0.8963
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107647304602E+04 -0.39789E+00 -0.10761E+00 3317 0.106E+00 0.316E-01
RMM: 2 -0.107647836739E+04 -0.53214E-02 -0.74063E-02 4100 0.292E-01 0.244E-01
RMM: 3 -0.107647932570E+04 -0.95831E-03 -0.16809E-02 4109 0.108E-01 0.188E-01
RMM: 4 -0.107647941093E+04 -0.85233E-04 -0.61933E-03 3521 0.495E-02 0.100E-01
RMM: 5 -0.107647952609E+04 -0.11516E-03 -0.30853E-03 3135 0.279E-02 0.412E-02
RMM: 6 -0.107647971893E+04 -0.19284E-03 -0.22338E-03 2257 0.157E-02 0.254E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107647989682E+04 -0.17789E-03 -0.19815E-03 2070 0.124E-02 0.112E-02
RMM: 8 -0.107648008564E+04 -0.18882E-03 -0.19302E-03 2017 0.114E-02 0.537E-03
RMM: 9 -0.107648026562E+04 -0.17998E-03 -0.18284E-03 1845 0.109E-02 0.322E-03
RMM: 10 -0.107648044661E+04 -0.18099E-03 -0.18432E-03 1931 0.121E-02 0.148E-03
RMM: 11 -0.107648061667E+04 -0.17006E-03 -0.17406E-03 1811 0.113E-02 0.143E-03
RMM: 12 -0.107648078593E+04 -0.16927E-03 -0.17524E-03 1800 0.129E-02 0.200E-03
RMM: 13 -0.107648094977E+04 -0.16384E-03 -0.16966E-03 1598 0.140E-02 0.322E-03
RMM: 14 -0.107648111312E+04 -0.16335E-03 -0.16994E-03 1525 0.152E-02 0.372E-03
RMM: 15 -0.107648127343E+04 -0.16031E-03 -0.16757E-03 1560 0.160E-02 0.472E-03
RMM: 16 -0.107648143239E+04 -0.15895E-03 -0.16516E-03 1488 0.152E-02 0.548E-03
RMM: 17 -0.107648158625E+04 -0.15386E-03 -0.15957E-03 1459 0.155E-02 0.634E-03
RMM: 18 -0.107648174252E+04 -0.15626E-03 -0.16350E-03 1586 0.175E-02 0.717E-03
RMM: 19 -0.107648189424E+04 -0.15172E-03 -0.15808E-03 1474 0.157E-02 0.790E-03
RMM: 20 -0.107648204536E+04 -0.15112E-03 -0.15739E-03 1488 0.157E-02 0.867E-03
RMM: 21 -0.107648219452E+04 -0.14916E-03 -0.15575E-03 1480 0.159E-02 0.940E-03
RMM: 22 -0.107648234237E+04 -0.14786E-03 -0.15491E-03 1497 0.160E-02 0.101E-02
RMM: 23 -0.107648248855E+04 -0.14617E-03 -0.15336E-03 1522 0.161E-02 0.109E-02
RMM: 24 -0.107648263336E+04 -0.14482E-03 -0.15147E-03 1490 0.159E-02 0.117E-02
RMM: 25 -0.107648277727E+04 -0.14391E-03 -0.15101E-03 1510 0.162E-02 0.125E-02
RMM: 26 -0.107648291944E+04 -0.14217E-03 -0.14882E-03 1478 0.157E-02 0.133E-02
RMM: 27 -0.107648306048E+04 -0.14103E-03 -0.14800E-03 1490 0.163E-02 0.141E-02
RMM: 28 -0.107648320088E+04 -0.14041E-03 -0.14716E-03 1516 0.162E-02 0.149E-02
RMM: 29 -0.107648333957E+04 -0.13868E-03 -0.14553E-03 1484 0.161E-02 0.157E-02
RMM: 30 -0.107648347799E+04 -0.13842E-03 -0.14486E-03 1473 0.158E-02 0.165E-02
RMM: 31 -0.107648361523E+04 -0.13724E-03 -0.14424E-03 1511 0.162E-02 0.173E-02
RMM: 32 -0.107648375159E+04 -0.13637E-03 -0.14295E-03 1456 0.153E-02 0.180E-02
RMM: 33 -0.107648388588E+04 -0.13429E-03 -0.14051E-03 1440 0.151E-02 0.188E-02
RMM: 34 -0.107648402007E+04 -0.13419E-03 -0.14118E-03 1496 0.160E-02 0.196E-02
RMM: 35 -0.107648415346E+04 -0.13339E-03 -0.14029E-03 1487 0.157E-02 0.203E-02
RMM: 36 -0.107648428572E+04 -0.13225E-03 -0.13903E-03 1476 0.156E-02 0.211E-02
RMM: 37 -0.107648441641E+04 -0.13069E-03 -0.13696E-03 1428 0.154E-02 0.219E-02
RMM: 38 -0.107648454630E+04 -0.12989E-03 -0.13671E-03 1449 0.164E-02 0.227E-02
RMM: 39 -0.107648467698E+04 -0.13068E-03 -0.13824E-03 1508 0.166E-02 0.235E-02
RMM: 40 -0.107648480587E+04 -0.12889E-03 -0.13515E-03 1422 0.152E-02 0.243E-02
RMM: 41 -0.107648493301E+04 -0.12714E-03 -0.13379E-03 1423 0.154E-02 0.250E-02
RMM: 42 -0.107648506107E+04 -0.12806E-03 -0.13514E-03 1476 0.160E-02 0.258E-02
RMM: 43 -0.107648518624E+04 -0.12516E-03 -0.13157E-03 1381 0.150E-02 0.265E-02
RMM: 44 -0.107648531225E+04 -0.12601E-03 -0.13345E-03 1485 0.163E-02 0.273E-02
RMM: 45 -0.107648543672E+04 -0.12447E-03 -0.13107E-03 1440 0.152E-02 0.280E-02
RMM: 46 -0.107648556028E+04 -0.12357E-03 -0.13025E-03 1432 0.157E-02 0.287E-02
RMM: 47 -0.107648568325E+04 -0.12297E-03 -0.13002E-03 1443 0.159E-02 0.294E-02
RMM: 48 -0.107648580613E+04 -0.12288E-03 -0.12942E-03 1448 0.154E-02 0.302E-02
RMM: 49 -0.107648592743E+04 -0.12131E-03 -0.12762E-03 1423 0.149E-02 0.309E-02
RMM: 50 -0.107648604848E+04 -0.12105E-03 -0.12735E-03 1437 0.149E-02 0.316E-02
RMM: 51 -0.107648616827E+04 -0.11979E-03 -0.12655E-03 1437 0.151E-02 0.323E-02
RMM: 52 -0.107648628679E+04 -0.11852E-03 -0.12455E-03 1376 0.149E-02 0.332E-02
RMM: 53 -0.107648640477E+04 -0.11798E-03 -0.12602E-03 1434 0.160E-02 0.338E-02
RMM: 54 -0.107648652103E+04 -0.11626E-03 -0.12401E-03 1426 0.159E-02 0.345E-02
RMM: 55 -0.107648663827E+04 -0.11723E-03 -0.12443E-03 1461 0.160E-02 0.353E-02
RMM: 56 -0.107648675329E+04 -0.11502E-03 -0.12157E-03 1415 0.148E-02 0.360E-02
RMM: 57 -0.107648687144E+04 -0.11815E-03 -0.12160E-03 1435 0.154E-02 0.371E-02
RMM: 58 -0.107648698900E+04 -0.11756E-03 -0.12026E-03 1410 0.151E-02 0.383E-02
RMM: 59 -0.107648710477E+04 -0.11577E-03 -0.12043E-03 1446 0.153E-02 0.394E-02
RMM: 60 -0.107648721643E+04 -0.11166E-03 -0.11865E-03 1404 0.148E-02 0.400E-02
RMM: 61 -0.107648732683E+04 -0.11040E-03 -0.11669E-03 1400 0.149E-02 0.408E-02
RMM: 62 -0.107648743870E+04 -0.11187E-03 -0.11781E-03 1421 0.158E-02 0.416E-02
RMM: 63 -0.107648754966E+04 -0.11096E-03 -0.11775E-03 1482 0.158E-02 0.423E-02
RMM: 64 -0.107648766005E+04 -0.11039E-03 -0.11575E-03 1433 0.152E-02 0.432E-02
RMM: 65 -0.107648776995E+04 -0.10990E-03 -0.11545E-03 1432 0.154E-02 0.440E-02
RMM: 66 -0.107648787902E+04 -0.10908E-03 -0.11464E-03 1449 0.155E-02 0.449E-02
RMM: 67 -0.107648798786E+04 -0.10883E-03 -0.11545E-03 1522 0.157E-02 0.455E-02
RMM: 68 -0.107648809697E+04 -0.10911E-03 -0.11548E-03 1498 0.155E-02 0.462E-02
RMM: 69 -0.107648820709E+04 -0.11011E-03 -0.11567E-03 1519 0.154E-02 0.470E-02
RMM: 70 -0.107648831507E+04 -0.10798E-03 -0.11404E-03 1466 0.148E-02 0.478E-02
RMM: 71 -0.107648842239E+04 -0.10732E-03 -0.11444E-03 1459 0.153E-02 0.485E-02
RMM: 72 -0.107648852681E+04 -0.10442E-03 -0.11181E-03 1438 0.151E-02 0.491E-02
RMM: 73 -0.107648863187E+04 -0.10506E-03 -0.11290E-03 1457 0.159E-02 0.497E-02
RMM: 74 -0.107648873768E+04 -0.10581E-03 -0.11312E-03 1471 0.160E-02 0.504E-02
RMM: 75 -0.107648884017E+04 -0.10249E-03 -0.10906E-03 1404 0.151E-02 0.511E-02
RMM: 76 -0.107648894395E+04 -0.10379E-03 -0.11167E-03 1504 0.166E-02 0.518E-02
RMM: 77 -0.107648904418E+04 -0.10023E-03 -0.10893E-03 1429 0.155E-02 0.523E-02
RMM: 78 -0.107648914433E+04 -0.10016E-03 -0.10767E-03 1470 0.160E-02 0.529E-02
RMM: 79 -0.107648924555E+04 -0.10122E-03 -0.10950E-03 1510 0.167E-02 0.535E-02
RMM: 80 -0.107648934424E+04 -0.98686E-04 -0.10637E-03 1443 0.152E-02 0.541E-02
RMM: 81 -0.107648944319E+04 -0.98958E-04 -0.10595E-03 1436 0.152E-02 0.548E-02
RMM: 82 -0.107648955053E+04 -0.10733E-03 -0.10509E-03 1504 0.155E-02 0.564E-02
RMM: 83 -0.107648964683E+04 -0.96305E-04 -0.10484E-03 1518 0.156E-02 0.570E-02
RMM: 84 -0.107648973919E+04 -0.92357E-04 -0.10438E-03 1521 0.160E-02 0.573E-02
RMM: 85 -0.107648982954E+04 -0.90353E-04 -0.10163E-03 1476 0.159E-02 0.576E-02
RMM: 86 -0.107648992160E+04 -0.92055E-04 -0.10312E-03 1536 0.166E-02 0.580E-02
RMM: 87 -0.107648999880E+04 -0.77201E-04 -0.10107E-03 1568 0.160E-02 0.570E-02
RMM: 88 -0.107649006413E+04 -0.65328E-04 -0.99919E-04 1717 0.161E-02
590 T= 679. E= -.10764774E+04 F= -.10764901E+04 E0= -.10764530E+04 EK= 0.13611E+02 SP= -.14E+02 SK= 0.67E-01
Information: wavefunction orthogonal band 661 0.8989
Information: wavefunction orthogonal band 667 0.8921
Information: wavefunction orthogonal band 669 0.8960
Information: wavefunction orthogonal band 673 0.8948
Information: wavefunction orthogonal band 678 0.8946
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107654528593E+04 -0.55287E-01 -0.11414E+00 3363 0.110E+00 0.318E-01
RMM: 2 -0.107655128710E+04 -0.60012E-02 -0.84029E-02 4158 0.310E-01 0.252E-01
RMM: 3 -0.107655183620E+04 -0.54910E-03 -0.19013E-02 4193 0.113E-01 0.227E-01
RMM: 4 -0.107655165634E+04 0.17986E-03 -0.67486E-03 3587 0.489E-02 0.135E-01
RMM: 5 -0.107655198392E+04 -0.32758E-03 -0.52980E-03 3103 0.344E-02 0.427E-02
RMM: 6 -0.107655227121E+04 -0.28729E-03 -0.32607E-03 2644 0.189E-02 0.311E-02
RMM: 7 -0.107655252553E+04 -0.25432E-03 -0.28971E-03 2162 0.132E-02 0.150E-02
RMM: 8 -0.107655278955E+04 -0.26402E-03 -0.27199E-03 2132 0.124E-02 0.721E-03
RMM: 9 -0.107655303938E+04 -0.24983E-03 -0.25444E-03 1850 0.967E-03 0.480E-03
RMM: 10 -0.107655327595E+04 -0.23657E-03 -0.24024E-03 1867 0.112E-02 0.308E-03
RMM: 11 -0.107655350521E+04 -0.22926E-03 -0.23707E-03 2071 0.143E-02 0.249E-03
RMM: 12 -0.107655372220E+04 -0.21698E-03 -0.22362E-03 1800 0.126E-02 0.200E-03
RMM: 13 -0.107655392844E+04 -0.20624E-03 -0.21269E-03 1594 0.134E-02 0.275E-03
RMM: 14 -0.107655412835E+04 -0.19991E-03 -0.20764E-03 1614 0.164E-02 0.348E-03
RMM: 15 -0.107655432142E+04 -0.19307E-03 -0.20082E-03 1559 0.165E-02 0.421E-03
RMM: 16 -0.107655450535E+04 -0.18393E-03 -0.19201E-03 1588 0.162E-02 0.493E-03
RMM: 17 -0.107655468348E+04 -0.17813E-03 -0.18484E-03 1537 0.159E-02 0.561E-03
RMM: 18 -0.107655485362E+04 -0.17015E-03 -0.17734E-03 1526 0.165E-02 0.630E-03
RMM: 19 -0.107655501959E+04 -0.16597E-03 -0.17430E-03 1552 0.170E-02 0.700E-03
RMM: 20 -0.107655517626E+04 -0.15667E-03 -0.16364E-03 1490 0.155E-02 0.771E-03
RMM: 21 -0.107655533009E+04 -0.15383E-03 -0.16197E-03 1601 0.169E-02 0.835E-03
RMM: 22 -0.107655547586E+04 -0.14577E-03 -0.15320E-03 1503 0.157E-02 0.903E-03
RMM: 23 -0.107655561649E+04 -0.14063E-03 -0.14861E-03 1496 0.167E-02 0.970E-03
RMM: 24 -0.107655575327E+04 -0.13678E-03 -0.14533E-03 1560 0.173E-02 0.103E-02
RMM: 25 -0.107655588531E+04 -0.13204E-03 -0.14040E-03 1541 0.166E-02 0.109E-02
RMM: 26 -0.107655601049E+04 -0.12518E-03 -0.13251E-03 1479 0.156E-02 0.116E-02
RMM: 27 -0.107655613336E+04 -0.12287E-03 -0.13107E-03 1565 0.169E-02 0.122E-02
RMM: 28 -0.107655625150E+04 -0.11815E-03 -0.12567E-03 1508 0.158E-02 0.127E-02
RMM: 29 -0.107655636411E+04 -0.11261E-03 -0.12023E-03 1505 0.154E-02 0.133E-02
RMM: 30 -0.107655647249E+04 -0.10837E-03 -0.11549E-03 1470 0.158E-02 0.138E-02
RMM: 31 -0.107655657972E+04 -0.10723E-03 -0.11611E-03 1593 0.172E-02 0.144E-02
RMM: 32 -0.107655668174E+04 -0.10202E-03 -0.10938E-03 1490 0.150E-02 0.149E-02
RMM: 33 -0.107655677866E+04 -0.96921E-04 -0.10400E-03 1445 0.150E-02 0.155E-02
RMM: 34 -0.107655687363E+04 -0.94971E-04 -0.10304E-03 1526 0.163E-02 0.160E-02
RMM: 35 -0.107655696461E+04 -0.90983E-04 -0.98414E-04 1507 0.157E-02
591 T= 673. E= -.10764721E+04 F= -.10765570E+04 E0= -.10765200E+04 EK= 0.13480E+02 SP= -.13E+02 SK= 0.59E-01
Information: wavefunction orthogonal band 655 0.8858
Information: wavefunction orthogonal band 657 0.8998
Information: wavefunction orthogonal band 658 0.8946
Information: wavefunction orthogonal band 659 0.8945
Information: wavefunction orthogonal band 665 0.8965
Information: wavefunction orthogonal band 668 0.8895
Information: wavefunction orthogonal band 669 0.8965
Information: wavefunction orthogonal band 666 0.8979
Information: wavefunction orthogonal band 672 0.8967
Information: wavefunction orthogonal band 675 0.8966
Information: wavefunction orthogonal band 676 0.8975
Information: wavefunction orthogonal band 679 0.8918
Information: wavefunction orthogonal band 684 0.8965
Information: wavefunction orthogonal band 686 0.8982
Information: wavefunction orthogonal band 701 0.8995
Information: wavefunction orthogonal band 716 0.8988
Information: wavefunction orthogonal band 721 0.8977
Information: wavefunction orthogonal band 723 0.8962
Information: wavefunction orthogonal band 724 0.8970
Information: wavefunction orthogonal band 726 0.8950
Information: wavefunction orthogonal band 728 0.8955
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107633538664E+04 0.22149E+00 -0.14695E+00 3308 0.123E+00 0.425E-01
RMM: 2 -0.107634060034E+04 -0.52137E-02 -0.11242E-01 4270 0.359E-01 0.318E-01
RMM: 3 -0.107634041989E+04 0.18045E-03 -0.23533E-02 4343 0.131E-01 0.272E-01
RMM: 4 -0.107633987204E+04 0.54786E-03 -0.75694E-03 3767 0.608E-02 0.146E-01
RMM: 5 -0.107634010817E+04 -0.23614E-03 -0.45432E-03 3267 0.375E-02 0.516E-02
RMM: 6 -0.107634027265E+04 -0.16448E-03 -0.24154E-03 2619 0.196E-02 0.330E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 7 -0.107634047268E+04 -0.20002E-03 -0.21597E-03 2478 0.151E-02 0.142E-02
RMM: 8 -0.107634065175E+04 -0.17907E-03 -0.18911E-03 2006 0.105E-02 0.926E-03
RMM: 9 -0.107634082121E+04 -0.16946E-03 -0.17290E-03 1900 0.978E-03 0.630E-03
RMM: 10 -0.107634099695E+04 -0.17574E-03 -0.17512E-03 2094 0.122E-02 0.461E-03
RMM: 11 -0.107634115613E+04 -0.15917E-03 -0.16264E-03 1862 0.993E-03 0.244E-03
RMM: 12 -0.107634131302E+04 -0.15689E-03 -0.16160E-03 1738 0.116E-02 0.229E-03
RMM: 13 -0.107634146082E+04 -0.14780E-03 -0.15387E-03 1541 0.131E-02 0.307E-03
RMM: 14 -0.107634161222E+04 -0.15140E-03 -0.15823E-03 1618 0.152E-02 0.460E-03
RMM: 15 -0.107634175491E+04 -0.14269E-03 -0.14774E-03 1518 0.135E-02 0.488E-03
RMM: 16 -0.107634189721E+04 -0.14230E-03 -0.14967E-03 1656 0.153E-02 0.448E-03
RMM: 17 -0.107634203497E+04 -0.13776E-03 -0.14402E-03 1744 0.145E-02 0.326E-03
RMM: 18 -0.107634217047E+04 -0.13551E-03 -0.14154E-03 1552 0.141E-02 0.300E-03
RMM: 19 -0.107634230217E+04 -0.13170E-03 -0.13891E-03 1516 0.149E-02 0.352E-03
RMM: 20 -0.107634243066E+04 -0.12849E-03 -0.13509E-03 1490 0.139E-02 0.417E-03
RMM: 21 -0.107634255640E+04 -0.12574E-03 -0.13249E-03 1520 0.150E-02 0.479E-03
RMM: 22 -0.107634268074E+04 -0.12434E-03 -0.13127E-03 1504 0.157E-02 0.547E-03
RMM: 23 -0.107634280238E+04 -0.12164E-03 -0.12939E-03 1569 0.166E-02 0.604E-03
RMM: 24 -0.107634292325E+04 -0.12088E-03 -0.12839E-03 1542 0.161E-02 0.672E-03
RMM: 25 -0.107634303940E+04 -0.11614E-03 -0.12293E-03 1464 0.156E-02 0.739E-03
RMM: 26 -0.107634315615E+04 -0.11675E-03 -0.12505E-03 1567 0.173E-02 0.807E-03
RMM: 27 -0.107634327066E+04 -0.11451E-03 -0.12234E-03 1562 0.168E-02 0.869E-03
RMM: 28 -0.107634338366E+04 -0.11300E-03 -0.12033E-03 1552 0.155E-02 0.930E-03
RMM: 29 -0.107634349287E+04 -0.10921E-03 -0.11578E-03 1456 0.150E-02 0.998E-03
RMM: 30 -0.107634359962E+04 -0.10675E-03 -0.11408E-03 1500 0.161E-02 0.107E-02
RMM: 31 -0.107634370720E+04 -0.10758E-03 -0.11576E-03 1574 0.173E-02 0.113E-02
RMM: 32 -0.107634381134E+04 -0.10415E-03 -0.11181E-03 1503 0.160E-02 0.120E-02
RMM: 33 -0.107634391373E+04 -0.10238E-03 -0.11041E-03 1540 0.164E-02 0.126E-02
RMM: 34 -0.107634401457E+04 -0.10085E-03 -0.10883E-03 1521 0.168E-02 0.133E-02
RMM: 35 -0.107634411305E+04 -0.98481E-04 -0.10665E-03 1519 0.168E-02 0.139E-02
RMM: 36 -0.107634421091E+04 -0.97852E-04 -0.10572E-03 1533 0.166E-02 0.146E-02
RMM: 37 -0.107634430608E+04 -0.95172E-04 -0.10250E-03 1508 0.162E-02 0.152E-02
RMM: 38 -0.107634440050E+04 -0.94419E-04 -0.10256E-03 1522 0.169E-02 0.158E-02
RMM: 39 -0.107634449320E+04 -0.92703E-04 -0.10013E-03 1505 0.165E-02 0.164E-02
RMM: 40 -0.107634458340E+04 -0.90198E-04 -0.97641E-04 1487 0.161E-02
592 T= 654. E= -.10764448E+04 F= -.10763446E+04 E0= -.10763094E+04 EK= 0.13110E+02 SP= -.13E+02 SK= 0.48E-01
Information: wavefunction orthogonal band 656 0.8862
Information: wavefunction orthogonal band 657 0.8817
Information: wavefunction orthogonal band 658 0.8893
Information: wavefunction orthogonal band 659 0.8963
Information: wavefunction orthogonal band 660 0.8929
Information: wavefunction orthogonal band 661 0.8994
Information: wavefunction orthogonal band 654 0.8788
Information: wavefunction orthogonal band 655 0.8722
Information: wavefunction orthogonal band 656 0.8733
Information: wavefunction orthogonal band 657 0.8814
Information: wavefunction orthogonal band 658 0.8918
Information: wavefunction orthogonal band 659 0.8938
Information: wavefunction orthogonal band 660 0.8931
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107618730584E+04 0.15719E+00 -0.10584E+00 3360 0.107E+00 0.295E-01
RMM: 2 -0.107619200687E+04 -0.47010E-02 -0.78575E-02 4190 0.314E-01 0.220E-01
RMM: 3 -0.107619245860E+04 -0.45173E-03 -0.14903E-02 4232 0.111E-01 0.187E-01
RMM: 4 -0.107619233381E+04 0.12479E-03 -0.42020E-03 3729 0.490E-02 0.117E-01
RMM: 5 -0.107619236182E+04 -0.28010E-04 -0.19725E-03 3143 0.299E-02 0.332E-02
RMM: 6 -0.107619243592E+04 -0.74103E-04 -0.95052E-04 2316 0.162E-02
593 T= 639. E= -.10764330E+04 F= -.10761924E+04 E0= -.10761596E+04 EK= 0.12812E+02 SP= -.13E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 657 0.8868
Information: wavefunction orthogonal band 658 0.8824
Information: wavefunction orthogonal band 659 0.8865
Information: wavefunction orthogonal band 660 0.8929
Information: wavefunction orthogonal band 667 0.8966
Information: wavefunction orthogonal band 654 0.8637
Information: wavefunction orthogonal band 655 0.8642
Information: wavefunction orthogonal band 656 0.8674
Information: wavefunction orthogonal band 657 0.8810
Information: wavefunction orthogonal band 658 0.8939
Information: wavefunction orthogonal band 659 0.8890
Information: wavefunction orthogonal band 660 0.8961
Information: wavefunction orthogonal band 661 0.8938
Information: wavefunction orthogonal band 686 0.8992
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107624549618E+04 -0.53134E-01 -0.10564E+00 3403 0.105E+00 0.312E-01
RMM: 2 -0.107625050252E+04 -0.50063E-02 -0.68711E-02 4077 0.288E-01 0.234E-01
RMM: 3 -0.107625160695E+04 -0.11044E-02 -0.16050E-02 4051 0.107E-01 0.154E-01
RMM: 4 -0.107625194897E+04 -0.34202E-03 -0.58962E-03 3643 0.509E-02 0.826E-02
RMM: 5 -0.107625198889E+04 -0.39914E-04 -0.27471E-03 2877 0.244E-02 0.342E-02
RMM: 6 -0.107625218079E+04 -0.19191E-03 -0.20880E-03 2354 0.164E-02 0.111E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107625237236E+04 -0.19157E-03 -0.19346E-03 2072 0.136E-02 0.700E-03
RMM: 8 -0.107625253953E+04 -0.16718E-03 -0.16757E-03 1945 0.108E-02 0.485E-03
RMM: 9 -0.107625270498E+04 -0.16544E-03 -0.16616E-03 1908 0.114E-02 0.262E-03
RMM: 10 -0.107625285278E+04 -0.14781E-03 -0.15037E-03 2002 0.130E-02 0.154E-03
RMM: 11 -0.107625299910E+04 -0.14632E-03 -0.15042E-03 1874 0.132E-02 0.126E-03
RMM: 12 -0.107625313022E+04 -0.13112E-03 -0.13713E-03 1913 0.143E-02 0.121E-03
RMM: 13 -0.107625325887E+04 -0.12866E-03 -0.13577E-03 1660 0.141E-02 0.145E-03
RMM: 14 -0.107625337650E+04 -0.11762E-03 -0.12491E-03 1591 0.149E-02 0.227E-03
RMM: 15 -0.107625349213E+04 -0.11564E-03 -0.12284E-03 1550 0.155E-02 0.261E-03
RMM: 16 -0.107625360185E+04 -0.10972E-03 -0.11710E-03 1621 0.165E-02 0.292E-03
RMM: 17 -0.107625370901E+04 -0.10716E-03 -0.11424E-03 1567 0.154E-02 0.311E-03
RMM: 18 -0.107625380994E+04 -0.10093E-03 -0.10859E-03 1564 0.154E-02 0.347E-03
RMM: 19 -0.107625390608E+04 -0.96134E-04 -0.10452E-03 1496 0.149E-02 0.386E-03
RMM: 20 -0.107625399737E+04 -0.91291E-04 -0.97814E-04 1518 0.148E-02
594 T= 637. E= -.10764262E+04 F= -.10762540E+04 E0= -.10762229E+04 EK= 0.12753E+02 SP= -.13E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 656 0.8806
Information: wavefunction orthogonal band 657 0.8843
Information: wavefunction orthogonal band 658 0.8790
Information: wavefunction orthogonal band 659 0.8857
Information: wavefunction orthogonal band 660 0.8851
Information: wavefunction orthogonal band 661 0.8853
Information: wavefunction orthogonal band 662 0.8972
Information: wavefunction orthogonal band 663 0.8857
Information: wavefunction orthogonal band 664 0.8829
Information: wavefunction orthogonal band 665 0.8902
Information: wavefunction orthogonal band 666 0.8955
Information: wavefunction orthogonal band 668 0.8797
Information: wavefunction orthogonal band 669 0.8853
Information: wavefunction orthogonal band 670 0.8852
Information: wavefunction orthogonal band 671 0.8995
Information: wavefunction orthogonal band 672 0.8876
Information: wavefunction orthogonal band 673 0.8894
Information: wavefunction orthogonal band 674 0.8947
Information: wavefunction orthogonal band 675 0.8918
Information: wavefunction orthogonal band 676 0.8860
Information: wavefunction orthogonal band 677 0.8910
Information: wavefunction orthogonal band 678 0.8952
Information: wavefunction orthogonal band 679 0.8945
Information: wavefunction orthogonal band 654 0.8824
Information: wavefunction orthogonal band 655 0.8776
Information: wavefunction orthogonal band 656 0.8826
Information: wavefunction orthogonal band 657 0.8885
Information: wavefunction orthogonal band 658 0.8810
Information: wavefunction orthogonal band 659 0.8843
Information: wavefunction orthogonal band 660 0.8862
Information: wavefunction orthogonal band 661 0.8795
Information: wavefunction orthogonal band 662 0.8810
Information: wavefunction orthogonal band 663 0.8927
Information: wavefunction orthogonal band 664 0.8801
Information: wavefunction orthogonal band 665 0.8795
Information: wavefunction orthogonal band 666 0.8888
Information: wavefunction orthogonal band 667 0.8905
Information: wavefunction orthogonal band 668 0.8802
Information: wavefunction orthogonal band 669 0.8919
Information: wavefunction orthogonal band 670 0.8855
Information: wavefunction orthogonal band 671 0.8898
Information: wavefunction orthogonal band 672 0.8978
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107655087260E+04 -0.29697E+00 -0.96777E-01 3412 0.987E-01 0.307E-01
RMM: 2 -0.107655551804E+04 -0.46454E-02 -0.63207E-02 4018 0.265E-01 0.234E-01
RMM: 3 -0.107655642934E+04 -0.91130E-03 -0.14986E-02 3879 0.979E-02 0.147E-01
RMM: 4 -0.107655678786E+04 -0.35852E-03 -0.53161E-03 3553 0.472E-02 0.806E-02
RMM: 5 -0.107655674070E+04 0.47164E-04 -0.23963E-03 2790 0.232E-02 0.341E-02
RMM: 6 -0.107655690740E+04 -0.16671E-03 -0.18967E-03 2233 0.154E-02 0.111E-02
RMM: 7 -0.107655707349E+04 -0.16609E-03 -0.17109E-03 2081 0.138E-02 0.786E-03
RMM: 8 -0.107655722866E+04 -0.15517E-03 -0.15876E-03 1892 0.107E-02 0.506E-03
RMM: 9 -0.107655737623E+04 -0.14757E-03 -0.14872E-03 1788 0.100E-02 0.181E-03
RMM: 10 -0.107655751680E+04 -0.14057E-03 -0.14501E-03 1917 0.127E-02 0.129E-03
RMM: 11 -0.107655765187E+04 -0.13507E-03 -0.14059E-03 1798 0.132E-02 0.137E-03
RMM: 12 -0.107655777896E+04 -0.12709E-03 -0.13298E-03 1792 0.135E-02 0.183E-03
RMM: 13 -0.107655790280E+04 -0.12384E-03 -0.13097E-03 1619 0.146E-02 0.281E-03
RMM: 14 -0.107655801831E+04 -0.11551E-03 -0.12149E-03 1482 0.141E-02 0.311E-03
RMM: 15 -0.107655813166E+04 -0.11335E-03 -0.12176E-03 1570 0.165E-02 0.377E-03
RMM: 16 -0.107655823919E+04 -0.10753E-03 -0.11472E-03 1467 0.154E-02 0.445E-03
RMM: 17 -0.107655834362E+04 -0.10442E-03 -0.11206E-03 1532 0.161E-02 0.503E-03
RMM: 18 -0.107655844268E+04 -0.99061E-04 -0.10605E-03 1455 0.150E-02 0.566E-03
RMM: 19 -0.107655853724E+04 -0.94563E-04 -0.10181E-03 1452 0.156E-02 0.628E-03
RMM: 20 -0.107655862911E+04 -0.91868E-04 -0.10013E-03 1532 0.165E-02 0.687E-03
RMM: 21 -0.107655871742E+04 -0.88315E-04 -0.96277E-04 1490 0.160E-02
595 T= 646. E= -.10764434E+04 F= -.10765587E+04 E0= -.10765287E+04 EK= 0.12943E+02 SP= -.13E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 779 0.8652
Information: wavefunction orthogonal band 780 0.8470
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107685423812E+04 -0.29561E+00 -0.80281E-01 3356 0.936E-01 0.236E-01
RMM: 2 -0.107685845463E+04 -0.42165E-02 -0.54673E-02 4055 0.264E-01 0.176E-01
RMM: 3 -0.107685919903E+04 -0.74440E-03 -0.10988E-02 3948 0.938E-02 0.130E-01
RMM: 4 -0.107685933693E+04 -0.13790E-03 -0.34028E-03 3524 0.428E-02 0.777E-02
RMM: 5 -0.107685931555E+04 0.21378E-04 -0.13587E-03 2885 0.232E-02 0.287E-02
RMM: 6 -0.107685938636E+04 -0.70811E-04 -0.86504E-04 2100 0.147E-02
596 T= 656. E= -.10764629E+04 F= -.10768594E+04 E0= -.10768308E+04 EK= 0.13150E+02 SP= -.13E+02 SK= 0.66E-02
Information: wavefunction orthogonal band 778 0.8981
Information: wavefunction orthogonal band 766 0.8999
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107689809998E+04 -0.38784E-01 -0.98797E-01 3377 0.104E+00 0.276E-01
RMM: 2 -0.107690305289E+04 -0.49529E-02 -0.64032E-02 4057 0.289E-01 0.198E-01
RMM: 3 -0.107690407963E+04 -0.10267E-02 -0.14168E-02 4055 0.107E-01 0.126E-01
RMM: 4 -0.107690439034E+04 -0.31072E-03 -0.45808E-03 3639 0.482E-02 0.682E-02
RMM: 5 -0.107690441684E+04 -0.26492E-04 -0.21102E-03 2820 0.238E-02 0.302E-02
RMM: 6 -0.107690453013E+04 -0.11330E-03 -0.13962E-03 2127 0.155E-02 0.124E-02
RMM: 7 -0.107690466172E+04 -0.13158E-03 -0.13723E-03 2121 0.148E-02 0.558E-03
RMM: 8 -0.107690477280E+04 -0.11109E-03 -0.11301E-03 1859 0.101E-02 0.450E-03
RMM: 9 -0.107690487939E+04 -0.10659E-03 -0.10852E-03 1781 0.101E-02 0.297E-03
RMM: 10 -0.107690497497E+04 -0.95579E-04 -0.99107E-04 2014 0.141E-02
597 T= 656. E= -.10764587E+04 F= -.10769050E+04 E0= -.10768778E+04 EK= 0.13148E+02 SP= -.13E+02 SK= 0.28E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107676238741E+04 0.14249E+00 -0.10882E+00 3370 0.110E+00 0.292E-01
RMM: 2 -0.107676791873E+04 -0.55313E-02 -0.72467E-02 4067 0.308E-01 0.212E-01
RMM: 3 -0.107676888739E+04 -0.96866E-03 -0.15016E-02 4019 0.112E-01 0.132E-01
RMM: 4 -0.107676927334E+04 -0.38596E-03 -0.51764E-03 3726 0.515E-02 0.741E-02
RMM: 5 -0.107676924158E+04 0.31765E-04 -0.20326E-03 2841 0.243E-02 0.346E-02
RMM: 6 -0.107676936442E+04 -0.12284E-03 -0.15208E-03 2207 0.161E-02 0.135E-02
RMM: 7 -0.107676948909E+04 -0.12467E-03 -0.13018E-03 2106 0.150E-02 0.763E-03
RMM: 8 -0.107676960582E+04 -0.11673E-03 -0.12121E-03 1860 0.105E-02 0.486E-03
RMM: 9 -0.107676970844E+04 -0.10262E-03 -0.10513E-03 1843 0.112E-02 0.213E-03
RMM: 10 -0.107676981400E+04 -0.10556E-03 -0.11105E-03 2076 0.148E-02 0.117E-03
RMM: 11 -0.107676990715E+04 -0.93153E-04 -0.98602E-04 1837 0.131E-02
598 T= 649. E= -.10764440E+04 F= -.10767699E+04 E0= -.10767432E+04 EK= 0.12997E+02 SP= -.13E+02 SK= 0.55E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107668081960E+04 0.88994E-01 -0.10072E+00 3377 0.105E+00 0.270E-01
RMM: 2 -0.107668607804E+04 -0.52584E-02 -0.67969E-02 4079 0.300E-01 0.201E-01
RMM: 3 -0.107668686062E+04 -0.78258E-03 -0.13688E-02 4092 0.109E-01 0.124E-01
RMM: 4 -0.107668710594E+04 -0.24531E-03 -0.41737E-03 3647 0.499E-02 0.538E-02
RMM: 5 -0.107668717342E+04 -0.67485E-04 -0.16763E-03 2858 0.237E-02 0.368E-02
RMM: 6 -0.107668724861E+04 -0.75187E-04 -0.11876E-03 2146 0.160E-02 0.170E-02
RMM: 7 -0.107668735251E+04 -0.10390E-03 -0.10890E-03 2163 0.157E-02 0.671E-03
RMM: 8 -0.107668745497E+04 -0.10246E-03 -0.10416E-03 1876 0.104E-02 0.558E-03
RMM: 9 -0.107668754675E+04 -0.91786E-04 -0.93186E-04 1800 0.106E-02
599 T= 645. E= -.10764340E+04 F= -.10766875E+04 E0= -.10766590E+04 EK= 0.12919E+02 SP= -.13E+02 SK= 0.99E-04
Information: wavefunction orthogonal band 760 0.8979
Information: wavefunction orthogonal band 765 0.8986
Information: wavefunction orthogonal band 772 0.8556
Information: wavefunction orthogonal band 776 0.8314
Information: wavefunction orthogonal band 777 0.8520
Information: wavefunction orthogonal band 702 0.8961
Information: wavefunction orthogonal band 780 0.8697
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107683897663E+04 -0.15152E+00 -0.12138E+00 3348 0.111E+00 0.348E-01
RMM: 2 -0.107684486256E+04 -0.58859E-02 -0.82590E-02 4059 0.310E-01 0.266E-01
RMM: 3 -0.107684597008E+04 -0.11075E-02 -0.19506E-02 4097 0.117E-01 0.164E-01
RMM: 4 -0.107684648856E+04 -0.51848E-03 -0.72546E-03 3668 0.545E-02 0.912E-02
RMM: 5 -0.107684644771E+04 0.40847E-04 -0.33026E-03 2948 0.263E-02 0.425E-02
RMM: 6 -0.107684669829E+04 -0.25058E-03 -0.28678E-03 2460 0.171E-02 0.140E-02
RMM: 7 -0.107684693709E+04 -0.23880E-03 -0.24561E-03 1991 0.128E-02 0.772E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 87
RMM: 8 -0.107684717886E+04 -0.24177E-03 -0.24512E-03 1906 0.117E-02 0.527E-03
RMM: 9 -0.107684740442E+04 -0.22555E-03 -0.22998E-03 1892 0.124E-02 0.256E-03
RMM: 10 -0.107684763212E+04 -0.22770E-03 -0.23364E-03 1982 0.137E-02 0.183E-03
RMM: 11 -0.107684784335E+04 -0.21124E-03 -0.21524E-03 1802 0.120E-02 0.172E-03
RMM: 12 -0.107684805810E+04 -0.21474E-03 -0.22155E-03 1990 0.148E-02 0.176E-03
RMM: 13 -0.107684825838E+04 -0.20028E-03 -0.20661E-03 1654 0.131E-02 0.242E-03
RMM: 14 -0.107684845882E+04 -0.20045E-03 -0.20723E-03 1600 0.144E-02 0.290E-03
RMM: 15 -0.107684864956E+04 -0.19073E-03 -0.19782E-03 1529 0.150E-02 0.419E-03
RMM: 16 -0.107684883974E+04 -0.19018E-03 -0.19857E-03 1567 0.160E-02 0.443E-03
RMM: 17 -0.107684902288E+04 -0.18314E-03 -0.19024E-03 1556 0.160E-02 0.580E-03
RMM: 18 -0.107684920433E+04 -0.18145E-03 -0.18890E-03 1565 0.157E-02 0.645E-03
RMM: 19 -0.107684937721E+04 -0.17287E-03 -0.17935E-03 1460 0.150E-02 0.745E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 96
RMM: 20 -0.107684955097E+04 -0.17376E-03 -0.18184E-03 1574 0.167E-02 0.811E-03
RMM: 21 -0.107684971782E+04 -0.16685E-03 -0.17394E-03 1501 0.153E-02 0.903E-03
RMM: 22 -0.107684988138E+04 -0.16356E-03 -0.17112E-03 1497 0.155E-02 0.978E-03
RMM: 23 -0.107685004029E+04 -0.15891E-03 -0.16668E-03 1543 0.163E-02 0.105E-02
RMM: 24 -0.107685019780E+04 -0.15751E-03 -0.16461E-03 1513 0.160E-02 0.113E-02
RMM: 25 -0.107685034964E+04 -0.15184E-03 -0.15929E-03 1478 0.160E-02 0.120E-02
RMM: 26 -0.107685049947E+04 -0.14983E-03 -0.15705E-03 1493 0.164E-02 0.127E-02
RMM: 27 -0.107685064648E+04 -0.14701E-03 -0.15474E-03 1542 0.167E-02 0.134E-02
RMM: 28 -0.107685079052E+04 -0.14404E-03 -0.15085E-03 1478 0.155E-02 0.141E-02
RMM: 29 -0.107685093016E+04 -0.13963E-03 -0.14646E-03 1469 0.157E-02 0.148E-02
RMM: 30 -0.107685106864E+04 -0.13849E-03 -0.14610E-03 1526 0.166E-02 0.155E-02
RMM: 31 -0.107685120308E+04 -0.13444E-03 -0.14145E-03 1464 0.155E-02 0.162E-02
RMM: 32 -0.107685133556E+04 -0.13248E-03 -0.13989E-03 1487 0.157E-02 0.169E-02
RMM: 33 -0.107685146457E+04 -0.12901E-03 -0.13632E-03 1488 0.155E-02 0.175E-02
RMM: 34 -0.107685159127E+04 -0.12670E-03 -0.13391E-03 1486 0.156E-02 0.182E-02
RMM: 35 -0.107685171444E+04 -0.12317E-03 -0.13037E-03 1450 0.158E-02 0.188E-02
RMM: 36 -0.107685183677E+04 -0.12233E-03 -0.13016E-03 1504 0.165E-02 0.194E-02
RMM: 37 -0.107685195621E+04 -0.11944E-03 -0.12657E-03 1470 0.156E-02 0.201E-02
RMM: 38 -0.107685207250E+04 -0.11629E-03 -0.12343E-03 1441 0.156E-02 0.207E-02
RMM: 39 -0.107685218819E+04 -0.11569E-03 -0.12321E-03 1498 0.164E-02 0.214E-02
RMM: 40 -0.107685230085E+04 -0.11266E-03 -0.11966E-03 1470 0.154E-02 0.220E-02
RMM: 41 -0.107685241052E+04 -0.10967E-03 -0.11631E-03 1409 0.152E-02 0.226E-02
RMM: 42 -0.107685251972E+04 -0.10920E-03 -0.11668E-03 1516 0.162E-02 0.233E-02
RMM: 43 -0.107685262521E+04 -0.10549E-03 -0.11219E-03 1397 0.150E-02 0.239E-02
RMM: 44 -0.107685272994E+04 -0.10473E-03 -0.11261E-03 1502 0.161E-02 0.246E-02
RMM: 45 -0.107685283215E+04 -0.10221E-03 -0.10931E-03 1459 0.153E-02 0.251E-02
RMM: 46 -0.107685293147E+04 -0.99324E-04 -0.10581E-03 1410 0.148E-02 0.257E-02
RMM: 47 -0.107685303030E+04 -0.98827E-04 -0.10560E-03 1464 0.159E-02 0.264E-02
RMM: 48 -0.107685312664E+04 -0.96343E-04 -0.10360E-03 1446 0.159E-02 0.270E-02
RMM: 49 -0.107685322016E+04 -0.93517E-04 -0.10118E-03 1434 0.158E-02 0.276E-02
RMM: 50 -0.107685331371E+04 -0.93552E-04 -0.10127E-03 1500 0.164E-02 0.282E-02
RMM: 51 -0.107685340508E+04 -0.91374E-04 -0.98421E-04 1461 0.154E-02
600 T= 654. E= -.10764458E+04 F= -.10768534E+04 E0= -.10768195E+04 EK= 0.13094E+02 SP= -.13E+02 SK= 0.18E-02
Information: wavefunction orthogonal band 660 0.8888
Information: wavefunction orthogonal band 662 0.8961
Information: wavefunction orthogonal band 665 0.8909
Information: wavefunction orthogonal band 666 0.8976
Information: wavefunction orthogonal band 667 0.8999
Information: wavefunction orthogonal band 670 0.8990
Information: wavefunction orthogonal band 675 0.8782
Information: wavefunction orthogonal band 676 0.8987
Information: wavefunction orthogonal band 677 0.8924
Information: wavefunction orthogonal band 679 0.8918
Information: wavefunction orthogonal band 680 0.8958
Information: wavefunction orthogonal band 681 0.8870
Information: wavefunction orthogonal band 685 0.8978
Information: wavefunction orthogonal band 688 0.8964
Information: wavefunction orthogonal band 693 0.8879
Information: wavefunction orthogonal band 694 0.8999
Information: wavefunction orthogonal band 695 0.8888
Information: wavefunction orthogonal band 697 0.8899
Information: wavefunction orthogonal band 699 0.8997
Information: wavefunction orthogonal band 708 0.8982
Information: wavefunction orthogonal band 709 0.8998
Information: wavefunction orthogonal band 657 0.8907
Information: wavefunction orthogonal band 659 0.8946
Information: wavefunction orthogonal band 660 0.8912
Information: wavefunction orthogonal band 663 0.8692
Information: wavefunction orthogonal band 665 0.8884
Information: wavefunction orthogonal band 667 0.8960
Information: wavefunction orthogonal band 668 0.8911
Information: wavefunction orthogonal band 669 0.8960
Information: wavefunction orthogonal band 671 0.8843
Information: wavefunction orthogonal band 672 0.8978
Information: wavefunction orthogonal band 673 0.8853
Information: wavefunction orthogonal band 674 0.8988
Information: wavefunction orthogonal band 678 0.8943
Information: wavefunction orthogonal band 679 0.8986
Information: wavefunction orthogonal band 682 0.8953
Information: wavefunction orthogonal band 686 0.8913
Information: wavefunction orthogonal band 776 0.8915
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107715568894E+04 -0.30238E+00 -0.10636E+00 3353 0.104E+00 0.325E-01
RMM: 2 -0.107716081131E+04 -0.51224E-02 -0.75616E-02 4106 0.290E-01 0.248E-01
RMM: 3 -0.107716203985E+04 -0.12285E-02 -0.18813E-02 4182 0.109E-01 0.186E-01
RMM: 4 -0.107716227473E+04 -0.23489E-03 -0.61467E-03 3588 0.492E-02 0.104E-01
RMM: 5 -0.107716235174E+04 -0.77003E-04 -0.32153E-03 3033 0.275E-02 0.362E-02
RMM: 6 -0.107716256483E+04 -0.21309E-03 -0.23844E-03 2285 0.159E-02 0.191E-02
RMM: 7 -0.107716278242E+04 -0.21759E-03 -0.22528E-03 2044 0.121E-02 0.117E-02
RMM: 8 -0.107716299141E+04 -0.20899E-03 -0.21420E-03 2013 0.108E-02 0.546E-03
RMM: 9 -0.107716320002E+04 -0.20860E-03 -0.20990E-03 1846 0.105E-02 0.352E-03
RMM: 10 -0.107716340961E+04 -0.20959E-03 -0.21518E-03 2060 0.141E-02 0.212E-03
RMM: 11 -0.107716361143E+04 -0.20182E-03 -0.20395E-03 1812 0.107E-02 0.199E-03
RMM: 12 -0.107716381129E+04 -0.19985E-03 -0.20421E-03 1851 0.132E-02 0.262E-03
RMM: 13 -0.107716401098E+04 -0.19970E-03 -0.20397E-03 1681 0.137E-02 0.464E-03
RMM: 14 -0.107716420469E+04 -0.19371E-03 -0.19897E-03 1535 0.136E-02 0.473E-03
RMM: 15 -0.107716439876E+04 -0.19407E-03 -0.20211E-03 1648 0.166E-02 0.496E-03
RMM: 16 -0.107716459228E+04 -0.19352E-03 -0.20099E-03 1678 0.160E-02 0.525E-03
RMM: 17 -0.107716478084E+04 -0.18856E-03 -0.19416E-03 1527 0.142E-02 0.592E-03
RMM: 18 -0.107716496866E+04 -0.18781E-03 -0.19376E-03 1527 0.155E-02 0.734E-03
RMM: 19 -0.107716515351E+04 -0.18485E-03 -0.19145E-03 1547 0.154E-02 0.815E-03
RMM: 20 -0.107716533643E+04 -0.18292E-03 -0.18977E-03 1537 0.155E-02 0.939E-03
RMM: 21 -0.107716551699E+04 -0.18057E-03 -0.18684E-03 1513 0.149E-02 0.105E-02
RMM: 22 -0.107716569435E+04 -0.17736E-03 -0.18381E-03 1477 0.151E-02 0.118E-02
RMM: 23 -0.107716587009E+04 -0.17574E-03 -0.18461E-03 1585 0.165E-02 0.128E-02
RMM: 24 -0.107716604263E+04 -0.17254E-03 -0.17850E-03 1443 0.150E-02 0.142E-02
RMM: 25 -0.107716621300E+04 -0.17037E-03 -0.17736E-03 1537 0.159E-02 0.153E-02
RMM: 26 -0.107716638029E+04 -0.16728E-03 -0.17547E-03 1531 0.161E-02 0.163E-02
RMM: 27 -0.107716654456E+04 -0.16428E-03 -0.17101E-03 1523 0.153E-02 0.175E-02
RMM: 28 -0.107716670525E+04 -0.16069E-03 -0.16711E-03 1452 0.155E-02 0.187E-02
RMM: 29 -0.107716686528E+04 -0.16002E-03 -0.16720E-03 1546 0.168E-02 0.198E-02
RMM: 30 -0.107716702207E+04 -0.15680E-03 -0.16350E-03 1490 0.157E-02 0.209E-02
RMM: 31 -0.107716717483E+04 -0.15276E-03 -0.15949E-03 1484 0.154E-02 0.221E-02
RMM: 32 -0.107716732497E+04 -0.15013E-03 -0.15710E-03 1507 0.159E-02 0.232E-02
RMM: 33 -0.107716747246E+04 -0.14749E-03 -0.15447E-03 1503 0.161E-02 0.242E-02
RMM: 34 -0.107716761637E+04 -0.14391E-03 -0.15104E-03 1461 0.158E-02 0.253E-02
RMM: 35 -0.107716775658E+04 -0.14022E-03 -0.14726E-03 1479 0.164E-02 0.263E-02
RMM: 36 -0.107716789642E+04 -0.13984E-03 -0.14798E-03 1544 0.171E-02 0.273E-02
RMM: 37 -0.107716803136E+04 -0.13494E-03 -0.14167E-03 1454 0.152E-02 0.283E-02
RMM: 38 -0.107716816407E+04 -0.13270E-03 -0.13932E-03 1478 0.158E-02 0.293E-02
RMM: 39 -0.107716829413E+04 -0.13006E-03 -0.13654E-03 1463 0.158E-02 0.303E-02
RMM: 40 -0.107716842172E+04 -0.12759E-03 -0.13356E-03 1472 0.158E-02 0.315E-02
RMM: 41 -0.107716854579E+04 -0.12407E-03 -0.13001E-03 1479 0.156E-02 0.326E-02
RMM: 42 -0.107716866714E+04 -0.12135E-03 -0.12696E-03 1465 0.158E-02 0.337E-02
RMM: 43 -0.107716878432E+04 -0.11717E-03 -0.12427E-03 1480 0.166E-02 0.348E-02
RMM: 44 -0.107716889990E+04 -0.11558E-03 -0.12347E-03 1512 0.171E-02 0.357E-02
RMM: 45 -0.107716901138E+04 -0.11147E-03 -0.11909E-03 1475 0.162E-02 0.366E-02
RMM: 46 -0.107716911951E+04 -0.10813E-03 -0.11485E-03 1449 0.157E-02 0.374E-02
RMM: 47 -0.107716922614E+04 -0.10664E-03 -0.11402E-03 1495 0.165E-02 0.383E-02
RMM: 48 -0.107716932926E+04 -0.10311E-03 -0.11083E-03 1461 0.157E-02 0.391E-02
RMM: 49 -0.107716942974E+04 -0.10049E-03 -0.10775E-03 1477 0.155E-02 0.398E-02
RMM: 50 -0.107716952517E+04 -0.95432E-04 -0.10319E-03 1401 0.150E-02 0.405E-02
RMM: 51 -0.107716961939E+04 -0.94215E-04 -0.10256E-03 1472 0.162E-02 0.411E-02
RMM: 52 -0.107716971013E+04 -0.90742E-04 -0.10005E-03 1466 0.161E-02 0.416E-02
RMM: 53 -0.107716979839E+04 -0.88260E-04 -0.96667E-04 1454 0.159E-02
601 T= 670. E= -.10764831E+04 F= -.10771698E+04 E0= -.10771351E+04 EK= 0.13418E+02 SP= -.13E+02 SK= 0.44E-02
Information: wavefunction orthogonal band 707 0.8971
Information: wavefunction orthogonal band 710 0.8881
Information: wavefunction orthogonal band 712 0.8965
Information: wavefunction orthogonal band 726 0.8983
Information: wavefunction orthogonal band 751 0.8963
Information: wavefunction orthogonal band 676 0.8912
Information: wavefunction orthogonal band 677 0.8914
Information: wavefunction orthogonal band 685 0.8989
Information: wavefunction orthogonal band 686 0.8769
Information: wavefunction orthogonal band 688 0.8711
Information: wavefunction orthogonal band 689 0.8937
Information: wavefunction orthogonal band 698 0.8978
Information: wavefunction orthogonal band 707 0.8992
Information: wavefunction orthogonal band 714 0.8944
Information: wavefunction orthogonal band 727 0.8918
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107717733516E+04 -0.76250E-02 -0.96121E-01 3375 0.999E-01 0.289E-01
RMM: 2 -0.107718222211E+04 -0.48870E-02 -0.69678E-02 4116 0.282E-01 0.219E-01
RMM: 3 -0.107718325562E+04 -0.10335E-02 -0.16535E-02 4156 0.103E-01 0.167E-01
RMM: 4 -0.107718346724E+04 -0.21162E-03 -0.56569E-03 3523 0.466E-02 0.926E-02
RMM: 5 -0.107718365455E+04 -0.18731E-03 -0.37926E-03 3063 0.282E-02 0.367E-02
RMM: 6 -0.107718386396E+04 -0.20941E-03 -0.24812E-03 2206 0.156E-02 0.216E-02
RMM: 7 -0.107718411784E+04 -0.25388E-03 -0.26226E-03 2110 0.126E-02 0.107E-02
RMM: 8 -0.107718433320E+04 -0.21536E-03 -0.22298E-03 1939 0.101E-02 0.577E-03
RMM: 9 -0.107718456246E+04 -0.22926E-03 -0.23212E-03 1822 0.108E-02 0.403E-03
RMM: 10 -0.107718477979E+04 -0.21733E-03 -0.22440E-03 2196 0.156E-02 0.216E-03
RMM: 11 -0.107718499784E+04 -0.21805E-03 -0.22143E-03 1830 0.108E-02 0.198E-03
RMM: 12 -0.107718520025E+04 -0.20241E-03 -0.20720E-03 1733 0.128E-02 0.255E-03
RMM: 13 -0.107718540600E+04 -0.20575E-03 -0.21144E-03 1512 0.149E-02 0.434E-03
RMM: 14 -0.107718560519E+04 -0.19919E-03 -0.20900E-03 1716 0.184E-02 0.402E-03
RMM: 15 -0.107718580613E+04 -0.20094E-03 -0.20779E-03 1512 0.146E-02 0.467E-03
RMM: 16 -0.107718599739E+04 -0.19126E-03 -0.19932E-03 1520 0.141E-02 0.541E-03
RMM: 17 -0.107718618851E+04 -0.19112E-03 -0.20019E-03 1438 0.134E-02 0.641E-03
RMM: 18 -0.107718637617E+04 -0.18766E-03 -0.20252E-03 1481 0.154E-02 0.738E-03
RMM: 19 -0.107718654508E+04 -0.16891E-03 -0.19470E-03 1537 0.160E-02 0.809E-03
RMM: 20 -0.107718671819E+04 -0.17311E-03 -0.17990E-03 1492 0.151E-02 0.907E-03
RMM: 21 -0.107718689021E+04 -0.17202E-03 -0.17864E-03 1494 0.153E-02 0.996E-03
RMM: 22 -0.107718705469E+04 -0.16448E-03 -0.17163E-03 1475 0.156E-02 0.109E-02
RMM: 23 -0.107718721737E+04 -0.16268E-03 -0.16970E-03 1491 0.163E-02 0.118E-02
RMM: 24 -0.107718737671E+04 -0.15934E-03 -0.16739E-03 1592 0.172E-02 0.127E-02
RMM: 25 -0.107718753121E+04 -0.15450E-03 -0.16150E-03 1466 0.152E-02 0.135E-02
RMM: 26 -0.107718768061E+04 -0.14939E-03 -0.15627E-03 1469 0.159E-02 0.144E-02
RMM: 27 -0.107718782875E+04 -0.14814E-03 -0.15586E-03 1547 0.169E-02 0.152E-02
RMM: 28 -0.107718797169E+04 -0.14295E-03 -0.15061E-03 1523 0.162E-02 0.160E-02
RMM: 29 -0.107718811009E+04 -0.13840E-03 -0.14509E-03 1440 0.151E-02 0.168E-02
RMM: 30 -0.107718824570E+04 -0.13561E-03 -0.14358E-03 1549 0.168E-02 0.176E-02
RMM: 31 -0.107718837764E+04 -0.13194E-03 -0.13949E-03 1475 0.161E-02 0.183E-02
RMM: 32 -0.107718850552E+04 -0.12788E-03 -0.13533E-03 1477 0.161E-02 0.191E-02
RMM: 33 -0.107718863082E+04 -0.12530E-03 -0.13358E-03 1518 0.164E-02 0.198E-02
RMM: 34 -0.107718875131E+04 -0.12049E-03 -0.12770E-03 1468 0.158E-02 0.204E-02
RMM: 35 -0.107718886938E+04 -0.11807E-03 -0.12586E-03 1504 0.163E-02 0.211E-02
RMM: 36 -0.107718898384E+04 -0.11446E-03 -0.12167E-03 1468 0.158E-02 0.218E-02
RMM: 37 -0.107718909400E+04 -0.11017E-03 -0.11819E-03 1470 0.159E-02 0.224E-02
RMM: 38 -0.107718920112E+04 -0.10712E-03 -0.11503E-03 1464 0.161E-02 0.229E-02
RMM: 39 -0.107718930519E+04 -0.10407E-03 -0.11257E-03 1493 0.164E-02 0.233E-02
RMM: 40 -0.107718940462E+04 -0.99434E-04 -0.10927E-03 1507 0.160E-02 0.235E-02
RMM: 41 -0.107718950097E+04 -0.96349E-04 -0.10591E-03 1564 0.161E-02 0.235E-02
RMM: 42 -0.107718959689E+04 -0.95920E-04 -0.10379E-03 1587 0.159E-02 0.240E-02
RMM: 43 -0.107718968905E+04 -0.92161E-04 -0.99538E-04 1471 0.146E-02
602 T= 674. E= -.10764854E+04 F= -.10771897E+04 E0= -.10771546E+04 EK= 0.13496E+02 SP= -.13E+02 SK= 0.72E-02
Information: wavefunction orthogonal band 656 0.8968
Information: wavefunction orthogonal band 657 0.8848
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107687524648E+04 0.31435E+00 -0.13628E+00 3344 0.117E+00 0.387E-01
RMM: 2 -0.107688040251E+04 -0.51560E-02 -0.91205E-02 4120 0.330E-01 0.288E-01
RMM: 3 -0.107688096744E+04 -0.56493E-03 -0.18835E-02 4179 0.118E-01 0.176E-01
RMM: 4 -0.107688143180E+04 -0.46436E-03 -0.69725E-03 3678 0.568E-02 0.101E-01
RMM: 5 -0.107688119423E+04 0.23757E-03 -0.23138E-03 3058 0.277E-02 0.530E-02
RMM: 6 -0.107688128282E+04 -0.88592E-04 -0.15814E-03 2778 0.186E-02 0.219E-02
RMM: 7 -0.107688139344E+04 -0.11063E-03 -0.11773E-03 2055 0.121E-02 0.841E-03
RMM: 8 -0.107688150321E+04 -0.10977E-03 -0.11318E-03 2034 0.107E-02 0.621E-03
RMM: 9 -0.107688160523E+04 -0.10202E-03 -0.10415E-03 1850 0.877E-03 0.360E-03
RMM: 10 -0.107688170577E+04 -0.10054E-03 -0.10335E-03 1836 0.994E-03 0.185E-03
RMM: 11 -0.107688180015E+04 -0.94377E-04 -0.99605E-04 1878 0.121E-02
603 T= 664. E= -.10764504E+04 F= -.10768818E+04 E0= -.10768490E+04 EK= 0.13297E+02 SP= -.13E+02 SK= 0.11E-01
Information: wavefunction orthogonal band 656 0.8577
Information: wavefunction orthogonal band 657 0.8500
Information: wavefunction orthogonal band 658 0.8654
Information: wavefunction orthogonal band 659 0.8659
Information: wavefunction orthogonal band 660 0.8677
Information: wavefunction orthogonal band 661 0.8737
Information: wavefunction orthogonal band 662 0.8794
Information: wavefunction orthogonal band 663 0.8742
Information: wavefunction orthogonal band 666 0.8961
Information: wavefunction orthogonal band 670 0.8969
Information: wavefunction orthogonal band 671 0.8971
Information: wavefunction orthogonal band 672 0.8975
Information: wavefunction orthogonal band 673 0.8961
Information: wavefunction orthogonal band 674 0.8930
Information: wavefunction orthogonal band 675 0.8877
Information: wavefunction orthogonal band 678 0.8929
Information: wavefunction orthogonal band 681 0.8988
Information: wavefunction orthogonal band 683 0.8904
Information: wavefunction orthogonal band 654 0.8472
Information: wavefunction orthogonal band 655 0.8586
Information: wavefunction orthogonal band 656 0.8586
Information: wavefunction orthogonal band 657 0.8743
Information: wavefunction orthogonal band 658 0.8619
Information: wavefunction orthogonal band 659 0.8795
Information: wavefunction orthogonal band 660 0.8788
Information: wavefunction orthogonal band 661 0.8595
Information: wavefunction orthogonal band 662 0.8935
Information: wavefunction orthogonal band 663 0.8686
Information: wavefunction orthogonal band 664 0.8881
Information: wavefunction orthogonal band 665 0.8966
Information: wavefunction orthogonal band 666 0.8834
Information: wavefunction orthogonal band 667 0.8972
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107662700362E+04 0.25470E+00 -0.10947E+00 3338 0.108E+00 0.294E-01
RMM: 2 -0.107663243771E+04 -0.54341E-02 -0.73698E-02 4105 0.304E-01 0.225E-01
RMM: 3 -0.107663328417E+04 -0.84646E-03 -0.14801E-02 4154 0.109E-01 0.149E-01
RMM: 4 -0.107663350140E+04 -0.21723E-03 -0.42955E-03 3628 0.520E-02 0.676E-02
RMM: 5 -0.107663342945E+04 0.71948E-04 -0.12596E-03 3014 0.257E-02 0.387E-02
RMM: 6 -0.107663343210E+04 -0.26533E-05 -0.50724E-04 2279 0.157E-02
604 T= 656. E= -.10764448E+04 F= -.10766334E+04 E0= -.10766073E+04 EK= 0.13146E+02 SP= -.13E+02 SK= 0.17E-01
Information: wavefunction orthogonal band 656 0.8778
Information: wavefunction orthogonal band 657 0.8567
Information: wavefunction orthogonal band 658 0.8579
Information: wavefunction orthogonal band 659 0.8706
Information: wavefunction orthogonal band 660 0.8631
Information: wavefunction orthogonal band 661 0.8814
Information: wavefunction orthogonal band 662 0.8755
Information: wavefunction orthogonal band 663 0.8803
Information: wavefunction orthogonal band 664 0.8821
Information: wavefunction orthogonal band 665 0.8933
Information: wavefunction orthogonal band 666 0.8936
Information: wavefunction orthogonal band 667 0.8943
Information: wavefunction orthogonal band 668 0.8934
Information: wavefunction orthogonal band 669 0.8944
Information: wavefunction orthogonal band 673 0.8947
Information: wavefunction orthogonal band 764 0.8816
Information: wavefunction orthogonal band 652 0.8781
Information: wavefunction orthogonal band 654 0.8884
Information: wavefunction orthogonal band 655 0.8900
Information: wavefunction orthogonal band 656 0.8754
Information: wavefunction orthogonal band 657 0.8818
Information: wavefunction orthogonal band 658 0.8647
Information: wavefunction orthogonal band 659 0.8690
Information: wavefunction orthogonal band 660 0.8788
Information: wavefunction orthogonal band 661 0.8765
Information: wavefunction orthogonal band 662 0.8763
Information: wavefunction orthogonal band 663 0.8968
Information: wavefunction orthogonal band 664 0.8965
Information: wavefunction orthogonal band 665 0.8936
Information: wavefunction orthogonal band 666 0.8932
Information: wavefunction orthogonal band 668 0.8955
Information: wavefunction orthogonal band 774 0.8892
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107652555227E+04 0.10788E+00 -0.91193E-01 3411 0.100E+00 0.277E-01
RMM: 2 -0.107652973636E+04 -0.41841E-02 -0.61920E-02 4109 0.279E-01 0.196E-01
RMM: 3 -0.107653064987E+04 -0.91351E-03 -0.13839E-02 4186 0.104E-01 0.129E-01
RMM: 4 -0.107653082898E+04 -0.17912E-03 -0.34699E-03 3589 0.468E-02 0.553E-02
RMM: 5 -0.107653090424E+04 -0.75259E-04 -0.14854E-03 2830 0.237E-02 0.332E-02
RMM: 6 -0.107653092339E+04 -0.19145E-04 -0.64934E-04 2133 0.156E-02
605 T= 657. E= -.10764448E+04 F= -.10765309E+04 E0= -.10765034E+04 EK= 0.13156E+02 SP= -.13E+02 SK= 0.25E-01
Information: wavefunction orthogonal band 767 0.8635
Information: wavefunction orthogonal band 768 0.8899
Information: wavefunction orthogonal band 770 0.8916
Information: wavefunction orthogonal band 771 0.8384
Information: wavefunction orthogonal band 773 0.8611
Information: wavefunction orthogonal band 779 0.8462
Information: wavefunction orthogonal band 653 0.8967
Information: wavefunction orthogonal band 766 0.8843
Information: wavefunction orthogonal band 771 0.8911
Information: wavefunction orthogonal band 772 0.8093
Information: wavefunction orthogonal band 773 0.8177
Information: wavefunction orthogonal band 775 0.7950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107660470139E+04 -0.73797E-01 -0.10699E+00 3468 0.106E+00 0.332E-01
RMM: 2 -0.107660920056E+04 -0.44992E-02 -0.65017E-02 4062 0.274E-01 0.240E-01
RMM: 3 -0.107661001362E+04 -0.81305E-03 -0.15486E-02 4024 0.104E-01 0.128E-01
RMM: 4 -0.107661028698E+04 -0.27336E-03 -0.41490E-03 3607 0.464E-02 0.699E-02
RMM: 5 -0.107661023935E+04 0.47623E-04 -0.15160E-03 2784 0.229E-02 0.398E-02
RMM: 6 -0.107661032743E+04 -0.88081E-04 -0.11560E-03 2459 0.161E-02 0.113E-02
RMM: 7 -0.107661041558E+04 -0.88144E-04 -0.89095E-04 1996 0.118E-02
606 T= 668. E= -.10764407E+04 F= -.10766104E+04 E0= -.10765817E+04 EK= 0.13375E+02 SP= -.13E+02 SK= 0.33E-01
Information: wavefunction orthogonal band 768 0.8953
Information: wavefunction orthogonal band 770 0.8686
Information: wavefunction orthogonal band 778 0.8607
Information: wavefunction orthogonal band 765 0.8997
Information: wavefunction orthogonal band 766 0.8962
Information: wavefunction orthogonal band 767 0.8969
Information: wavefunction orthogonal band 768 0.8403
Information: wavefunction orthogonal band 769 0.8518
Information: wavefunction orthogonal band 772 0.8997
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107691973809E+04 -0.30941E+00 -0.80343E-01 3468 0.933E-01 0.237E-01
RMM: 2 -0.107692399822E+04 -0.42601E-02 -0.51260E-02 4005 0.247E-01 0.177E-01
RMM: 3 -0.107692482147E+04 -0.82325E-03 -0.11552E-02 3856 0.905E-02 0.111E-01
RMM: 4 -0.107692508292E+04 -0.26145E-03 -0.38087E-03 3466 0.413E-02 0.529E-02
RMM: 5 -0.107692514962E+04 -0.66708E-04 -0.18949E-03 2631 0.214E-02 0.279E-02
RMM: 6 -0.107692528504E+04 -0.13541E-03 -0.15653E-03 2090 0.140E-02 0.133E-02
RMM: 7 -0.107692542040E+04 -0.13537E-03 -0.13972E-03 2216 0.148E-02 0.714E-03
RMM: 8 -0.107692555755E+04 -0.13715E-03 -0.14106E-03 2001 0.115E-02 0.411E-03
RMM: 9 -0.107692568248E+04 -0.12493E-03 -0.12508E-03 1812 0.102E-02 0.246E-03
RMM: 10 -0.107692581077E+04 -0.12829E-03 -0.12934E-03 1960 0.127E-02 0.114E-03
RMM: 11 -0.107692593256E+04 -0.12179E-03 -0.12829E-03 1938 0.151E-02 0.140E-03
RMM: 12 -0.107692605258E+04 -0.12002E-03 -0.12475E-03 1770 0.121E-02 0.180E-03
RMM: 13 -0.107692616662E+04 -0.11404E-03 -0.11943E-03 1580 0.131E-02 0.265E-03
RMM: 14 -0.107692628100E+04 -0.11439E-03 -0.12079E-03 1530 0.146E-02 0.324E-03
RMM: 15 -0.107692639338E+04 -0.11237E-03 -0.12027E-03 1595 0.166E-02 0.395E-03
RMM: 16 -0.107692650682E+04 -0.11345E-03 -0.12060E-03 1543 0.158E-02 0.465E-03
RMM: 17 -0.107692661753E+04 -0.11071E-03 -0.11758E-03 1575 0.156E-02 0.536E-03
RMM: 18 -0.107692672772E+04 -0.11019E-03 -0.11744E-03 1520 0.151E-02 0.603E-03
RMM: 19 -0.107692683414E+04 -0.10643E-03 -0.11304E-03 1495 0.147E-02 0.672E-03
RMM: 20 -0.107692694023E+04 -0.10609E-03 -0.11328E-03 1504 0.158E-02 0.745E-03
RMM: 21 -0.107692704587E+04 -0.10564E-03 -0.11286E-03 1542 0.162E-02 0.817E-03
RMM: 22 -0.107692715011E+04 -0.10424E-03 -0.11114E-03 1484 0.152E-02 0.889E-03
RMM: 23 -0.107692725248E+04 -0.10237E-03 -0.10909E-03 1478 0.153E-02 0.960E-03
RMM: 24 -0.107692735474E+04 -0.10226E-03 -0.10955E-03 1504 0.161E-02 0.103E-02
RMM: 25 -0.107692745619E+04 -0.10145E-03 -0.10896E-03 1545 0.161E-02 0.110E-02
RMM: 26 -0.107692755569E+04 -0.99504E-04 -0.10620E-03 1452 0.152E-02 0.117E-02
RMM: 27 -0.107692765461E+04 -0.98919E-04 -0.10630E-03 1510 0.162E-02 0.125E-02
RMM: 28 -0.107692775327E+04 -0.98657E-04 -0.10609E-03 1496 0.162E-02 0.132E-02
RMM: 29 -0.107692785055E+04 -0.97277E-04 -0.10437E-03 1480 0.157E-02 0.139E-02
RMM: 30 -0.107692794655E+04 -0.96007E-04 -0.10297E-03 1496 0.158E-02 0.146E-02
RMM: 31 -0.107692804197E+04 -0.95421E-04 -0.10277E-03 1497 0.160E-02 0.153E-02
RMM: 32 -0.107692813669E+04 -0.94717E-04 -0.10141E-03 1492 0.159E-02 0.160E-02
RMM: 33 -0.107692823018E+04 -0.93493E-04 -0.10033E-03 1474 0.161E-02 0.167E-02
RMM: 34 -0.107692832448E+04 -0.94301E-04 -0.10199E-03 1518 0.163E-02 0.174E-02
RMM: 35 -0.107692841614E+04 -0.91655E-04 -0.98577E-04 1452 0.155E-02
607 T= 690. E= -.10764626E+04 F= -.10769284E+04 E0= -.10768970E+04 EK= 0.13827E+02 SP= -.13E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 755 0.8837
Information: wavefunction orthogonal band 756 0.8999
Information: wavefunction orthogonal band 759 0.8760
Information: wavefunction orthogonal band 760 0.8680
Information: wavefunction orthogonal band 761 0.8845
Information: wavefunction orthogonal band 762 0.8935
Information: wavefunction orthogonal band 763 0.8956
Information: wavefunction orthogonal band 765 0.8868
Information: wavefunction orthogonal band 766 0.8460
Information: wavefunction orthogonal band 767 0.8935
Information: wavefunction orthogonal band 770 0.8778
Information: wavefunction orthogonal band 771 0.8815
Information: wavefunction orthogonal band 773 0.8901
Information: wavefunction orthogonal band 774 0.8783
Information: wavefunction orthogonal band 776 0.8935
Information: wavefunction orthogonal band 777 0.8900
Information: wavefunction orthogonal band 778 0.8845
Information: wavefunction orthogonal band 779 0.8847
Information: wavefunction orthogonal band 749 0.8975
Information: wavefunction orthogonal band 750 0.8888
Information: wavefunction orthogonal band 751 0.8825
Information: wavefunction orthogonal band 753 0.8994
Information: wavefunction orthogonal band 754 0.8790
Information: wavefunction orthogonal band 755 0.8757
Information: wavefunction orthogonal band 756 0.8898
Information: wavefunction orthogonal band 757 0.8898
Information: wavefunction orthogonal band 758 0.8823
Information: wavefunction orthogonal band 762 0.8920
Information: wavefunction orthogonal band 765 0.8901
Information: wavefunction orthogonal band 772 0.8880
Information: wavefunction orthogonal band 774 0.8876
Information: wavefunction orthogonal band 777 0.8979
Information: wavefunction orthogonal band 778 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107726722380E+04 -0.33890E+00 -0.77368E-01 3368 0.922E-01 0.232E-01
RMM: 2 -0.107727127643E+04 -0.40526E-02 -0.52577E-02 4083 0.256E-01 0.174E-01
RMM: 3 -0.107727210645E+04 -0.83002E-03 -0.10936E-02 3980 0.915E-02 0.134E-01
RMM: 4 -0.107727224746E+04 -0.14101E-03 -0.34802E-03 3519 0.407E-02 0.812E-02
RMM: 5 -0.107727227596E+04 -0.28495E-04 -0.17073E-03 2951 0.245E-02 0.229E-02
RMM: 6 -0.107727236953E+04 -0.93576E-04 -0.10904E-03 2091 0.142E-02 0.139E-02
RMM: 7 -0.107727245484E+04 -0.85310E-04 -0.91997E-04 1988 0.112E-02
608 T= 714. E= -.10764874E+04 F= -.10772725E+04 E0= -.10772393E+04 EK= 0.14314E+02 SP= -.14E+02 SK= 0.39E-01
Information: wavefunction orthogonal band 758 0.8941
Information: wavefunction orthogonal band 759 0.8984
Information: wavefunction orthogonal band 765 0.8766
Information: wavefunction orthogonal band 772 0.8983
Information: wavefunction orthogonal band 750 0.8979
Information: wavefunction orthogonal band 754 0.8881
Information: wavefunction orthogonal band 755 0.8808
Information: wavefunction orthogonal band 762 0.8882
Information: wavefunction orthogonal band 763 0.8920
Information: wavefunction orthogonal band 764 0.8908
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107739459576E+04 -0.12223E+00 -0.10014E+00 3330 0.104E+00 0.300E-01
RMM: 2 -0.107739923441E+04 -0.46386E-02 -0.73009E-02 4138 0.292E-01 0.222E-01
RMM: 3 -0.107740037381E+04 -0.11394E-02 -0.17963E-02 4233 0.109E-01 0.190E-01
RMM: 4 -0.107740049015E+04 -0.11633E-03 -0.63630E-03 3641 0.470E-02 0.118E-01
RMM: 5 -0.107740074129E+04 -0.25115E-03 -0.42490E-03 3080 0.305E-02 0.320E-02
RMM: 6 -0.107740103541E+04 -0.29412E-03 -0.32642E-03 2439 0.173E-02 0.207E-02
RMM: 7 -0.107740130373E+04 -0.26832E-03 -0.27993E-03 2022 0.118E-02 0.122E-02
RMM: 8 -0.107740157609E+04 -0.27236E-03 -0.27735E-03 1967 0.105E-02 0.493E-03
RMM: 9 -0.107740182392E+04 -0.24783E-03 -0.25007E-03 1847 0.973E-03 0.387E-03
RMM: 10 -0.107740207226E+04 -0.24833E-03 -0.25299E-03 1928 0.125E-02 0.236E-03
RMM: 11 -0.107740229877E+04 -0.22651E-03 -0.23056E-03 1946 0.129E-02 0.149E-03
RMM: 12 -0.107740252898E+04 -0.23022E-03 -0.23727E-03 1996 0.153E-02 0.149E-03
RMM: 13 -0.107740273878E+04 -0.20979E-03 -0.21595E-03 1668 0.130E-02 0.190E-03
RMM: 14 -0.107740294552E+04 -0.20675E-03 -0.21351E-03 1539 0.146E-02 0.315E-03
RMM: 15 -0.107740314220E+04 -0.19668E-03 -0.20548E-03 1634 0.170E-02 0.395E-03
RMM: 16 -0.107740333519E+04 -0.19300E-03 -0.20070E-03 1576 0.161E-02 0.497E-03
RMM: 17 -0.107740351775E+04 -0.18255E-03 -0.19039E-03 1603 0.168E-02 0.596E-03
RMM: 18 -0.107740369756E+04 -0.17981E-03 -0.18762E-03 1582 0.166E-02 0.681E-03
RMM: 19 -0.107740386684E+04 -0.16928E-03 -0.17681E-03 1542 0.158E-02 0.776E-03
RMM: 20 -0.107740403177E+04 -0.16493E-03 -0.17221E-03 1499 0.159E-02 0.866E-03
RMM: 21 -0.107740418921E+04 -0.15744E-03 -0.16560E-03 1547 0.173E-02 0.953E-03
RMM: 22 -0.107740434454E+04 -0.15533E-03 -0.16447E-03 1618 0.174E-02 0.104E-02
RMM: 23 -0.107740448960E+04 -0.14506E-03 -0.15237E-03 1465 0.150E-02 0.112E-02
RMM: 24 -0.107740463158E+04 -0.14198E-03 -0.15062E-03 1572 0.167E-02 0.120E-02
RMM: 25 -0.107740476665E+04 -0.13507E-03 -0.14290E-03 1551 0.165E-02 0.128E-02
RMM: 26 -0.107740489866E+04 -0.13201E-03 -0.13982E-03 1533 0.165E-02 0.136E-02
RMM: 27 -0.107740502306E+04 -0.12440E-03 -0.13218E-03 1518 0.162E-02 0.143E-02
RMM: 28 -0.107740514435E+04 -0.12129E-03 -0.12958E-03 1539 0.169E-02 0.151E-02
RMM: 29 -0.107740526110E+04 -0.11675E-03 -0.12510E-03 1592 0.171E-02 0.158E-02
RMM: 30 -0.107740537367E+04 -0.11257E-03 -0.12013E-03 1520 0.159E-02 0.165E-02
RMM: 31 -0.107740548062E+04 -0.10696E-03 -0.11441E-03 1522 0.157E-02 0.171E-02
RMM: 32 -0.107740558413E+04 -0.10350E-03 -0.11101E-03 1493 0.158E-02 0.178E-02
RMM: 33 -0.107740568242E+04 -0.98289E-04 -0.10654E-03 1502 0.164E-02 0.184E-02
RMM: 34 -0.107740577758E+04 -0.95168E-04 -0.10480E-03 1574 0.170E-02 0.191E-02
RMM: 35 -0.107740586825E+04 -0.90666E-04 -0.98175E-04 1481 0.160E-02
609 T= 729. E= -.10764904E+04 F= -.10774059E+04 E0= -.10773719E+04 EK= 0.14610E+02 SP= -.14E+02 SK= 0.35E-01
Information: wavefunction orthogonal band 684 0.8986
Information: wavefunction orthogonal band 697 0.8951
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107733535457E+04 0.70423E-01 -0.10942E+00 3340 0.108E+00 0.294E-01
RMM: 2 -0.107734065170E+04 -0.52971E-02 -0.74909E-02 4106 0.306E-01 0.220E-01
RMM: 3 -0.107734163835E+04 -0.98665E-03 -0.16506E-02 4208 0.111E-01 0.151E-01
RMM: 4 -0.107734192128E+04 -0.28293E-03 -0.56229E-03 3664 0.507E-02 0.833E-02
RMM: 5 -0.107734195219E+04 -0.30916E-04 -0.25077E-03 2984 0.258E-02 0.378E-02
RMM: 6 -0.107734210922E+04 -0.15703E-03 -0.18578E-03 2229 0.160E-02 0.166E-02
RMM: 7 -0.107734226542E+04 -0.15620E-03 -0.16029E-03 2054 0.134E-02 0.718E-03
RMM: 8 -0.107734241012E+04 -0.14470E-03 -0.14795E-03 1924 0.996E-03 0.543E-03
RMM: 9 -0.107734254100E+04 -0.13088E-03 -0.13343E-03 1785 0.107E-02 0.306E-03
RMM: 10 -0.107734267138E+04 -0.13038E-03 -0.13690E-03 2082 0.156E-02 0.126E-03
RMM: 11 -0.107734279360E+04 -0.12223E-03 -0.12894E-03 1917 0.144E-02 0.137E-03
RMM: 12 -0.107734291158E+04 -0.11797E-03 -0.12470E-03 1932 0.137E-02 0.185E-03
RMM: 13 -0.107734302143E+04 -0.10986E-03 -0.11593E-03 1614 0.130E-02 0.282E-03
RMM: 14 -0.107734312769E+04 -0.10626E-03 -0.11279E-03 1487 0.143E-02 0.322E-03
RMM: 15 -0.107734322976E+04 -0.10207E-03 -0.11109E-03 1615 0.167E-02 0.367E-03
RMM: 16 -0.107734333137E+04 -0.10161E-03 -0.10950E-03 1608 0.158E-02 0.401E-03
RMM: 17 -0.107734342549E+04 -0.94122E-04 -0.10096E-03 1487 0.141E-02 0.442E-03
RMM: 18 -0.107734351670E+04 -0.91203E-04 -0.98496E-04 1490 0.151E-02
610 T= 735. E= -.10764728E+04 F= -.10773435E+04 E0= -.10773098E+04 EK= 0.14721E+02 SP= -.14E+02 SK= 0.29E-01
Information: wavefunction orthogonal band 658 0.8952
Information: wavefunction orthogonal band 659 0.8979
Information: wavefunction orthogonal band 660 0.8822
Information: wavefunction orthogonal band 661 0.8922
Information: wavefunction orthogonal band 662 0.8743
Information: wavefunction orthogonal band 663 0.8698
Information: wavefunction orthogonal band 664 0.8730
Information: wavefunction orthogonal band 665 0.8752
Information: wavefunction orthogonal band 666 0.8894
Information: wavefunction orthogonal band 667 0.8715
Information: wavefunction orthogonal band 668 0.8682
Information: wavefunction orthogonal band 669 0.8616
Information: wavefunction orthogonal band 670 0.8544
Information: wavefunction orthogonal band 671 0.8638
Information: wavefunction orthogonal band 672 0.8769
Information: wavefunction orthogonal band 673 0.8750
Information: wavefunction orthogonal band 674 0.8534
Information: wavefunction orthogonal band 675 0.8650
Information: wavefunction orthogonal band 676 0.8733
Information: wavefunction orthogonal band 677 0.8793
Information: wavefunction orthogonal band 678 0.8507
Information: wavefunction orthogonal band 679 0.8774
Information: wavefunction orthogonal band 680 0.8651
Information: wavefunction orthogonal band 681 0.8650
Information: wavefunction orthogonal band 682 0.8613
Information: wavefunction orthogonal band 683 0.8808
Information: wavefunction orthogonal band 684 0.8663
Information: wavefunction orthogonal band 685 0.8831
Information: wavefunction orthogonal band 686 0.8665
Information: wavefunction orthogonal band 687 0.8708
Information: wavefunction orthogonal band 688 0.8749
Information: wavefunction orthogonal band 689 0.8728
Information: wavefunction orthogonal band 690 0.8790
Information: wavefunction orthogonal band 691 0.8720
Information: wavefunction orthogonal band 692 0.8784
Information: wavefunction orthogonal band 693 0.8818
Information: wavefunction orthogonal band 694 0.8707
Information: wavefunction orthogonal band 695 0.8764
Information: wavefunction orthogonal band 696 0.8786
Information: wavefunction orthogonal band 697 0.8912
Information: wavefunction orthogonal band 698 0.8778
Information: wavefunction orthogonal band 699 0.8795
Information: wavefunction orthogonal band 700 0.8904
Information: wavefunction orthogonal band 702 0.8899
Information: wavefunction orthogonal band 703 0.8956
Information: wavefunction orthogonal band 704 0.8906
Information: wavefunction orthogonal band 705 0.8909
Information: wavefunction orthogonal band 706 0.8971
Information: wavefunction orthogonal band 709 0.8944
Information: wavefunction orthogonal band 710 0.8980
Information: wavefunction orthogonal band 711 0.8987
Information: wavefunction orthogonal band 712 0.8911
Information: wavefunction orthogonal band 658 0.8991
Information: wavefunction orthogonal band 659 0.8911
Information: wavefunction orthogonal band 660 0.8930
Information: wavefunction orthogonal band 661 0.8974
Information: wavefunction orthogonal band 662 0.8871
Information: wavefunction orthogonal band 663 0.8871
Information: wavefunction orthogonal band 664 0.8952
Information: wavefunction orthogonal band 665 0.8829
Information: wavefunction orthogonal band 666 0.8627
Information: wavefunction orthogonal band 667 0.8663
Information: wavefunction orthogonal band 668 0.8629
Information: wavefunction orthogonal band 669 0.8755
Information: wavefunction orthogonal band 670 0.8704
Information: wavefunction orthogonal band 671 0.8706
Information: wavefunction orthogonal band 672 0.8707
Information: wavefunction orthogonal band 673 0.8642
Information: wavefunction orthogonal band 674 0.8731
Information: wavefunction orthogonal band 675 0.8760
Information: wavefunction orthogonal band 676 0.8527
Information: wavefunction orthogonal band 677 0.8784
Information: wavefunction orthogonal band 678 0.8764
Information: wavefunction orthogonal band 679 0.8736
Information: wavefunction orthogonal band 680 0.8808
Information: wavefunction orthogonal band 681 0.8864
Information: wavefunction orthogonal band 682 0.8545
Information: wavefunction orthogonal band 683 0.8657
Information: wavefunction orthogonal band 684 0.8682
Information: wavefunction orthogonal band 685 0.8818
Information: wavefunction orthogonal band 686 0.8699
Information: wavefunction orthogonal band 687 0.8610
Information: wavefunction orthogonal band 688 0.8753
Information: wavefunction orthogonal band 689 0.8671
Information: wavefunction orthogonal band 690 0.8684
Information: wavefunction orthogonal band 691 0.8944
Information: wavefunction orthogonal band 692 0.8754
Information: wavefunction orthogonal band 693 0.8998
Information: wavefunction orthogonal band 694 0.8942
Information: wavefunction orthogonal band 695 0.8851
Information: wavefunction orthogonal band 696 0.8764
Information: wavefunction orthogonal band 697 0.8884
Information: wavefunction orthogonal band 698 0.8943
Information: wavefunction orthogonal band 699 0.8920
Information: wavefunction orthogonal band 700 0.8943
Information: wavefunction orthogonal band 701 0.8782
Information: wavefunction orthogonal band 703 0.8983
Information: wavefunction orthogonal band 704 0.8875
Information: wavefunction orthogonal band 705 0.8961
Information: wavefunction orthogonal band 706 0.8894
Information: wavefunction orthogonal band 707 0.8888
Information: wavefunction orthogonal band 708 0.8960
Information: wavefunction orthogonal band 709 0.8869
Information: wavefunction orthogonal band 711 0.8916
Information: wavefunction orthogonal band 712 0.8907
Information: wavefunction orthogonal band 713 0.8889
Information: wavefunction orthogonal band 714 0.8922
Information: wavefunction orthogonal band 719 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107733922673E+04 0.41988E-02 -0.12599E+00 3361 0.111E+00 0.363E-01
RMM: 2 -0.107734483737E+04 -0.56106E-02 -0.85766E-02 4105 0.315E-01 0.280E-01
RMM: 3 -0.107734556572E+04 -0.72835E-03 -0.19015E-02 4105 0.115E-01 0.155E-01
RMM: 4 -0.107734610991E+04 -0.54419E-03 -0.72687E-03 3712 0.558E-02 0.880E-02
RMM: 5 -0.107734605102E+04 0.58890E-04 -0.30734E-03 2942 0.261E-02 0.509E-02
RMM: 6 -0.107734625678E+04 -0.20576E-03 -0.24918E-03 2756 0.190E-02 0.162E-02
RMM: 7 -0.107734645349E+04 -0.19671E-03 -0.21075E-03 2046 0.127E-02 0.106E-02
RMM: 8 -0.107734663723E+04 -0.18374E-03 -0.19144E-03 2026 0.122E-02 0.767E-03
RMM: 9 -0.107734682715E+04 -0.18993E-03 -0.19346E-03 1980 0.114E-02 0.431E-03
RMM: 10 -0.107734700184E+04 -0.17468E-03 -0.17799E-03 1931 0.109E-02 0.192E-03
RMM: 11 -0.107734717551E+04 -0.17368E-03 -0.17839E-03 1959 0.119E-02 0.210E-03
RMM: 12 -0.107734733763E+04 -0.16212E-03 -0.16714E-03 1823 0.117E-02 0.265E-03
RMM: 13 -0.107734749652E+04 -0.15888E-03 -0.16423E-03 1590 0.125E-02 0.424E-03
RMM: 14 -0.107734764859E+04 -0.15207E-03 -0.15950E-03 1639 0.152E-02 0.375E-03
RMM: 15 -0.107734779963E+04 -0.15104E-03 -0.15863E-03 1690 0.154E-02 0.333E-03
RMM: 16 -0.107734794445E+04 -0.14482E-03 -0.15178E-03 1641 0.149E-02 0.336E-03
RMM: 17 -0.107734808684E+04 -0.14240E-03 -0.14979E-03 1628 0.150E-02 0.371E-03
RMM: 18 -0.107734822531E+04 -0.13847E-03 -0.14550E-03 1544 0.143E-02 0.456E-03
RMM: 19 -0.107734835666E+04 -0.13135E-03 -0.13812E-03 1455 0.138E-02 0.537E-03
RMM: 20 -0.107734848537E+04 -0.12871E-03 -0.13616E-03 1511 0.158E-02 0.609E-03
RMM: 21 -0.107734861390E+04 -0.12853E-03 -0.13689E-03 1588 0.166E-02 0.676E-03
RMM: 22 -0.107734873509E+04 -0.12119E-03 -0.12836E-03 1482 0.146E-02 0.756E-03
RMM: 23 -0.107734885388E+04 -0.11879E-03 -0.12667E-03 1541 0.160E-02 0.836E-03
RMM: 24 -0.107734897042E+04 -0.11654E-03 -0.12461E-03 1532 0.167E-02 0.912E-03
RMM: 25 -0.107734908511E+04 -0.11469E-03 -0.12279E-03 1569 0.165E-02 0.985E-03
RMM: 26 -0.107734919507E+04 -0.10996E-03 -0.11671E-03 1477 0.151E-02 0.106E-02
RMM: 27 -0.107734930316E+04 -0.10809E-03 -0.11593E-03 1562 0.166E-02 0.114E-02
RMM: 28 -0.107734940808E+04 -0.10492E-03 -0.11267E-03 1506 0.158E-02 0.121E-02
RMM: 29 -0.107734951081E+04 -0.10273E-03 -0.11022E-03 1484 0.159E-02 0.129E-02
RMM: 30 -0.107734961081E+04 -0.99995E-04 -0.10833E-03 1505 0.163E-02 0.136E-02
RMM: 31 -0.107734970900E+04 -0.98189E-04 -0.10609E-03 1559 0.162E-02 0.143E-02
RMM: 32 -0.107734980302E+04 -0.94026E-04 -0.10087E-03 1449 0.154E-02 0.150E-02
RMM: 33 -0.107734989800E+04 -0.94977E-04 -0.10318E-03 1563 0.168E-02 0.157E-02
RMM: 34 -0.107734998917E+04 -0.91172E-04 -0.98301E-04 1481 0.152E-02
611 T= 743. E= -.10764597E+04 F= -.10773500E+04 E0= -.10773178E+04 EK= 0.14880E+02 SP= -.14E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 654 0.8979
Information: wavefunction orthogonal band 655 0.8985
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107758233293E+04 -0.23243E+00 -0.12205E+00 3373 0.108E+00 0.364E-01
RMM: 2 -0.107758782512E+04 -0.54922E-02 -0.80666E-02 4085 0.296E-01 0.278E-01
RMM: 3 -0.107758871668E+04 -0.89155E-03 -0.17991E-02 4051 0.111E-01 0.156E-01
RMM: 4 -0.107758921045E+04 -0.49377E-03 -0.61714E-03 3580 0.529E-02 0.875E-02
RMM: 5 -0.107758906060E+04 0.14985E-03 -0.23674E-03 2910 0.258E-02 0.456E-02
RMM: 6 -0.107758919749E+04 -0.13689E-03 -0.17221E-03 2625 0.173E-02 0.148E-02
RMM: 7 -0.107758933257E+04 -0.13508E-03 -0.14477E-03 2019 0.118E-02 0.939E-03
RMM: 8 -0.107758946091E+04 -0.12834E-03 -0.13374E-03 2010 0.119E-02 0.646E-03
RMM: 9 -0.107758959585E+04 -0.13494E-03 -0.13794E-03 2013 0.123E-02 0.325E-03
RMM: 10 -0.107758972532E+04 -0.12947E-03 -0.13300E-03 1992 0.121E-02 0.185E-03
RMM: 11 -0.107758985087E+04 -0.12555E-03 -0.12885E-03 1836 0.104E-02 0.182E-03
RMM: 12 -0.107758997193E+04 -0.12106E-03 -0.12557E-03 1840 0.118E-02 0.222E-03
RMM: 13 -0.107759009061E+04 -0.11868E-03 -0.12402E-03 1546 0.134E-02 0.344E-03
RMM: 14 -0.107759021097E+04 -0.12037E-03 -0.12858E-03 1724 0.171E-02 0.327E-03
RMM: 15 -0.107759032959E+04 -0.11862E-03 -0.12620E-03 1655 0.154E-02 0.316E-03
RMM: 16 -0.107759044591E+04 -0.11632E-03 -0.12286E-03 1695 0.151E-02 0.273E-03
RMM: 17 -0.107759056149E+04 -0.11557E-03 -0.12269E-03 1675 0.158E-02 0.241E-03
RMM: 18 -0.107759067707E+04 -0.11558E-03 -0.12345E-03 1626 0.162E-02 0.269E-03
RMM: 19 -0.107759078837E+04 -0.11130E-03 -0.11750E-03 1465 0.138E-02 0.344E-03
RMM: 20 -0.107759089848E+04 -0.11011E-03 -0.11628E-03 1508 0.151E-02 0.419E-03
RMM: 21 -0.107759100854E+04 -0.11006E-03 -0.11715E-03 1543 0.163E-02 0.498E-03
RMM: 22 -0.107759111788E+04 -0.10934E-03 -0.11709E-03 1536 0.160E-02 0.578E-03
RMM: 23 -0.107759122356E+04 -0.10568E-03 -0.11232E-03 1458 0.150E-02 0.666E-03
RMM: 24 -0.107759133065E+04 -0.10709E-03 -0.11503E-03 1584 0.169E-02 0.743E-03
RMM: 25 -0.107759143678E+04 -0.10614E-03 -0.11378E-03 1541 0.164E-02 0.827E-03
RMM: 26 -0.107759154009E+04 -0.10331E-03 -0.11091E-03 1516 0.157E-02 0.905E-03
RMM: 27 -0.107759164392E+04 -0.10383E-03 -0.11160E-03 1578 0.168E-02 0.983E-03
RMM: 28 -0.107759174597E+04 -0.10205E-03 -0.10991E-03 1517 0.164E-02 0.106E-02
RMM: 29 -0.107759184748E+04 -0.10151E-03 -0.11032E-03 1520 0.166E-02 0.114E-02
RMM: 30 -0.107759194615E+04 -0.98675E-04 -0.10782E-03 1497 0.165E-02 0.121E-02
RMM: 31 -0.107759204586E+04 -0.99711E-04 -0.10741E-03 1543 0.166E-02 0.128E-02
RMM: 32 -0.107759214340E+04 -0.97532E-04 -0.10503E-03 1489 0.158E-02 0.136E-02
RMM: 33 -0.107759223952E+04 -0.96120E-04 -0.10356E-03 1513 0.160E-02 0.143E-02
RMM: 34 -0.107759233607E+04 -0.96559E-04 -0.10472E-03 1550 0.166E-02 0.151E-02
RMM: 35 -0.107759243000E+04 -0.93925E-04 -0.10151E-03 1506 0.156E-02 0.158E-02
RMM: 36 -0.107759252288E+04 -0.92877E-04 -0.99922E-04 1457 0.157E-02
612 T= 760. E= -.10764832E+04 F= -.10775925E+04 E0= -.10775607E+04 EK= 0.15220E+02 SP= -.14E+02 SK= 0.14E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107775526038E+04 -0.16283E+00 -0.11468E+00 3357 0.106E+00 0.326E-01
RMM: 2 -0.107776125887E+04 -0.59985E-02 -0.79260E-02 4096 0.293E-01 0.254E-01
RMM: 3 -0.107776237512E+04 -0.11162E-02 -0.17729E-02 4010 0.108E-01 0.192E-01
RMM: 4 -0.107776252957E+04 -0.15445E-03 -0.63914E-03 3547 0.514E-02 0.970E-02
RMM: 5 -0.107776263829E+04 -0.10872E-03 -0.30080E-03 3082 0.272E-02 0.397E-02
RMM: 6 -0.107776282739E+04 -0.18910E-03 -0.21735E-03 2233 0.158E-02 0.242E-02
RMM: 7 -0.107776299863E+04 -0.17124E-03 -0.19478E-03 2140 0.131E-02 0.103E-02
RMM: 8 -0.107776317939E+04 -0.18076E-03 -0.18538E-03 2020 0.118E-02 0.474E-03
RMM: 9 -0.107776335560E+04 -0.17620E-03 -0.17961E-03 1946 0.118E-02 0.236E-03
RMM: 10 -0.107776352944E+04 -0.17385E-03 -0.17890E-03 1964 0.130E-02 0.185E-03
RMM: 11 -0.107776369335E+04 -0.16391E-03 -0.16852E-03 1886 0.113E-02 0.153E-03
RMM: 12 -0.107776385210E+04 -0.15876E-03 -0.16392E-03 1748 0.128E-02 0.200E-03
RMM: 13 -0.107776401066E+04 -0.15856E-03 -0.16608E-03 1664 0.154E-02 0.308E-03
RMM: 14 -0.107776416351E+04 -0.15285E-03 -0.15982E-03 1557 0.145E-02 0.355E-03
RMM: 15 -0.107776431430E+04 -0.15079E-03 -0.15794E-03 1581 0.154E-02 0.457E-03
RMM: 16 -0.107776446189E+04 -0.14758E-03 -0.15456E-03 1547 0.152E-02 0.503E-03
RMM: 17 -0.107776460556E+04 -0.14367E-03 -0.15104E-03 1535 0.153E-02 0.566E-03
RMM: 18 -0.107776474640E+04 -0.14084E-03 -0.14869E-03 1534 0.165E-02 0.642E-03
RMM: 19 -0.107776488642E+04 -0.14002E-03 -0.14812E-03 1579 0.165E-02 0.720E-03
RMM: 20 -0.107776502137E+04 -0.13495E-03 -0.14163E-03 1452 0.145E-02 0.798E-03
RMM: 21 -0.107776515295E+04 -0.13157E-03 -0.13926E-03 1533 0.160E-02 0.867E-03
RMM: 22 -0.107776528302E+04 -0.13007E-03 -0.13772E-03 1536 0.164E-02 0.948E-03
RMM: 23 -0.107776541164E+04 -0.12863E-03 -0.13661E-03 1553 0.164E-02 0.103E-02
RMM: 24 -0.107776553493E+04 -0.12329E-03 -0.13013E-03 1468 0.149E-02 0.111E-02
RMM: 25 -0.107776565764E+04 -0.12271E-03 -0.13043E-03 1544 0.165E-02 0.118E-02
RMM: 26 -0.107776577661E+04 -0.11897E-03 -0.12628E-03 1489 0.157E-02 0.126E-02
RMM: 27 -0.107776589394E+04 -0.11732E-03 -0.12558E-03 1543 0.160E-02 0.133E-02
RMM: 28 -0.107776600721E+04 -0.11327E-03 -0.12056E-03 1466 0.155E-02 0.140E-02
RMM: 29 -0.107776611827E+04 -0.11106E-03 -0.11861E-03 1499 0.162E-02 0.148E-02
RMM: 30 -0.107776622867E+04 -0.11040E-03 -0.11821E-03 1524 0.165E-02 0.155E-02
RMM: 31 -0.107776633509E+04 -0.10642E-03 -0.11336E-03 1473 0.150E-02 0.162E-02
RMM: 32 -0.107776643847E+04 -0.10338E-03 -0.11033E-03 1475 0.152E-02 0.169E-02
RMM: 33 -0.107776654043E+04 -0.10195E-03 -0.10934E-03 1516 0.158E-02 0.175E-02
RMM: 34 -0.107776663893E+04 -0.98498E-04 -0.10542E-03 1458 0.152E-02 0.182E-02
RMM: 35 -0.107776673475E+04 -0.95819E-04 -0.10285E-03 1447 0.156E-02 0.189E-02
RMM: 36 -0.107776683060E+04 -0.95855E-04 -0.10436E-03 1553 0.167E-02 0.195E-02
RMM: 37 -0.107776692116E+04 -0.90559E-04 -0.97153E-04 1414 0.145E-02
613 T= 772. E= -.10765109E+04 F= -.10777669E+04 E0= -.10777328E+04 EK= 0.15460E+02 SP= -.14E+02 SK= 0.68E-02
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107753761412E+04 0.22922E+00 -0.13529E+00 3343 0.115E+00 0.366E-01
RMM: 2 -0.107754369271E+04 -0.60786E-02 -0.90796E-02 4128 0.318E-01 0.283E-01
RMM: 3 -0.107754461390E+04 -0.92119E-03 -0.19965E-02 4158 0.116E-01 0.191E-01
RMM: 4 -0.107754487028E+04 -0.25638E-03 -0.71828E-03 3616 0.561E-02 0.978E-02
RMM: 5 -0.107754477823E+04 0.92051E-04 -0.26303E-03 3131 0.287E-02 0.485E-02
RMM: 6 -0.107754489401E+04 -0.11577E-03 -0.17017E-03 2550 0.169E-02 0.276E-02
RMM: 7 -0.107754502459E+04 -0.13058E-03 -0.14915E-03 2205 0.134E-02 0.121E-02
RMM: 8 -0.107754514461E+04 -0.12002E-03 -0.12883E-03 1957 0.103E-02 0.655E-03
RMM: 9 -0.107754526414E+04 -0.11953E-03 -0.12349E-03 1892 0.116E-02 0.415E-03
RMM: 10 -0.107754538765E+04 -0.12351E-03 -0.13165E-03 2217 0.165E-02 0.208E-03
RMM: 11 -0.107754549929E+04 -0.11164E-03 -0.11635E-03 1850 0.107E-02 0.186E-03
RMM: 12 -0.107754560535E+04 -0.10606E-03 -0.11241E-03 1810 0.131E-02 0.242E-03
RMM: 13 -0.107754570819E+04 -0.10284E-03 -0.10996E-03 1609 0.155E-02 0.309E-03
RMM: 14 -0.107754581508E+04 -0.10689E-03 -0.11646E-03 1769 0.183E-02 0.371E-03
RMM: 15 -0.107754591516E+04 -0.10008E-03 -0.10690E-03 1529 0.136E-02 0.436E-03
RMM: 16 -0.107754601211E+04 -0.96957E-04 -0.10503E-03 1564 0.143E-02 0.504E-03
RMM: 17 -0.107754610243E+04 -0.90320E-04 -0.99274E-04 1506 0.141E-02
614 T= 764. E= -.10764937E+04 F= -.10775461E+04 E0= -.10775115E+04 EK= 0.15313E+02 SP= -.14E+02 SK= 0.19E-02
Information: wavefunction orthogonal band 656 0.8499
Information: wavefunction orthogonal band 657 0.8776
Information: wavefunction orthogonal band 658 0.8905
Information: wavefunction orthogonal band 659 0.8877
Information: wavefunction orthogonal band 663 0.8932
Information: wavefunction orthogonal band 670 0.8985
Information: wavefunction orthogonal band 654 0.8607
Information: wavefunction orthogonal band 655 0.8600
Information: wavefunction orthogonal band 657 0.8920
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107709629885E+04 0.44971E+00 -0.14053E+00 3323 0.118E+00 0.382E-01
RMM: 2 -0.107710227691E+04 -0.59781E-02 -0.94550E-02 4150 0.333E-01 0.291E-01
RMM: 3 -0.107710313990E+04 -0.86299E-03 -0.20678E-02 4212 0.120E-01 0.204E-01
RMM: 4 -0.107710310827E+04 0.31630E-04 -0.73958E-03 3622 0.588E-02 0.963E-02
RMM: 5 -0.107710312825E+04 -0.19984E-04 -0.26033E-03 3183 0.280E-02 0.531E-02
RMM: 6 -0.107710328223E+04 -0.15398E-03 -0.18882E-03 2559 0.175E-02 0.282E-02
RMM: 7 -0.107710340257E+04 -0.12034E-03 -0.15271E-03 2131 0.130E-02 0.105E-02
RMM: 8 -0.107710354641E+04 -0.14384E-03 -0.14977E-03 2086 0.121E-02 0.722E-03
RMM: 9 -0.107710368179E+04 -0.13538E-03 -0.13786E-03 1985 0.117E-02 0.403E-03
RMM: 10 -0.107710382555E+04 -0.14376E-03 -0.15011E-03 2151 0.149E-02 0.240E-03
RMM: 11 -0.107710395568E+04 -0.13013E-03 -0.13362E-03 1869 0.102E-02 0.226E-03
RMM: 12 -0.107710408493E+04 -0.12925E-03 -0.13375E-03 1816 0.120E-02 0.272E-03
RMM: 13 -0.107710421037E+04 -0.12544E-03 -0.13235E-03 1654 0.153E-02 0.406E-03
RMM: 14 -0.107710434270E+04 -0.13232E-03 -0.14075E-03 1744 0.172E-02 0.436E-03
RMM: 15 -0.107710446847E+04 -0.12578E-03 -0.13223E-03 1552 0.144E-02 0.483E-03
RMM: 16 -0.107710459559E+04 -0.12712E-03 -0.13358E-03 1566 0.150E-02 0.589E-03
RMM: 17 -0.107710471764E+04 -0.12204E-03 -0.12918E-03 1563 0.156E-02 0.664E-03
RMM: 18 -0.107710484396E+04 -0.12632E-03 -0.13372E-03 1567 0.165E-02 0.762E-03
RMM: 19 -0.107710496640E+04 -0.12244E-03 -0.13063E-03 1564 0.162E-02 0.852E-03
RMM: 20 -0.107710508797E+04 -0.12158E-03 -0.12866E-03 1564 0.157E-02 0.935E-03
RMM: 21 -0.107710520808E+04 -0.12011E-03 -0.12840E-03 1664 0.167E-02 0.978E-03
RMM: 22 -0.107710532950E+04 -0.12142E-03 -0.13196E-03 1946 0.165E-02 0.920E-03
RMM: 23 -0.107710544815E+04 -0.11865E-03 -0.12615E-03 1547 0.145E-02 0.944E-03
RMM: 24 -0.107710556885E+04 -0.12070E-03 -0.12789E-03 1575 0.148E-02 0.103E-02
RMM: 25 -0.107710568571E+04 -0.11686E-03 -0.12345E-03 1496 0.138E-02 0.111E-02
RMM: 26 -0.107710580165E+04 -0.11594E-03 -0.12286E-03 1476 0.147E-02 0.119E-02
RMM: 27 -0.107710591865E+04 -0.11700E-03 -0.12487E-03 1572 0.161E-02 0.128E-02
RMM: 28 -0.107710603293E+04 -0.11428E-03 -0.12143E-03 1469 0.148E-02 0.137E-02
RMM: 29 -0.107710614600E+04 -0.11307E-03 -0.12019E-03 1503 0.157E-02 0.146E-02
RMM: 30 -0.107710625960E+04 -0.11359E-03 -0.12156E-03 1540 0.167E-02 0.154E-02
RMM: 31 -0.107710637259E+04 -0.11299E-03 -0.12085E-03 1540 0.162E-02 0.163E-02
RMM: 32 -0.107710648350E+04 -0.11092E-03 -0.11767E-03 1445 0.151E-02 0.172E-02
RMM: 33 -0.107710659422E+04 -0.11072E-03 -0.11875E-03 1530 0.162E-02 0.180E-02
RMM: 34 -0.107710670319E+04 -0.10897E-03 -0.11563E-03 1459 0.148E-02 0.188E-02
RMM: 35 -0.107710681019E+04 -0.10700E-03 -0.11424E-03 1483 0.154E-02 0.196E-02
RMM: 36 -0.107710691745E+04 -0.10726E-03 -0.11420E-03 1483 0.156E-02 0.205E-02
RMM: 37 -0.107710702186E+04 -0.10441E-03 -0.11187E-03 1488 0.157E-02 0.213E-02
RMM: 38 -0.107710712573E+04 -0.10387E-03 -0.11110E-03 1450 0.159E-02 0.221E-02
RMM: 39 -0.107710722955E+04 -0.10383E-03 -0.11157E-03 1519 0.164E-02 0.229E-02
RMM: 40 -0.107710733178E+04 -0.10223E-03 -0.10973E-03 1470 0.153E-02 0.237E-02
RMM: 41 -0.107710743146E+04 -0.99675E-04 -0.10711E-03 1431 0.151E-02 0.245E-02
RMM: 42 -0.107710753048E+04 -0.99018E-04 -0.10763E-03 1516 0.163E-02 0.253E-02
RMM: 43 -0.107710762901E+04 -0.98530E-04 -0.10600E-03 1465 0.157E-02 0.261E-02
RMM: 44 -0.107710772579E+04 -0.96781E-04 -0.10499E-03 1465 0.158E-02 0.269E-02
RMM: 45 -0.107710782232E+04 -0.96526E-04 -0.10328E-03 1472 0.158E-02 0.277E-02
RMM: 46 -0.107710791774E+04 -0.95424E-04 -0.10280E-03 1468 0.160E-02 0.285E-02
RMM: 47 -0.107710801262E+04 -0.94879E-04 -0.10229E-03 1453 0.154E-02 0.292E-02
RMM: 48 -0.107710810528E+04 -0.92662E-04 -0.98989E-04 1422 0.147E-02
615 T= 745. E= -.10764736E+04 F= -.10771081E+04 E0= -.10770751E+04 EK= 0.14918E+02 SP= -.14E+02 SK= 0.18E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107667544247E+04 0.43257E+00 -0.10868E+00 3351 0.107E+00 0.296E-01
RMM: 2 -0.107668033510E+04 -0.48926E-02 -0.77926E-02 4184 0.311E-01 0.211E-01
RMM: 3 -0.107668129533E+04 -0.96023E-03 -0.15766E-02 4231 0.112E-01 0.166E-01
RMM: 4 -0.107668139393E+04 -0.98607E-04 -0.49645E-03 3709 0.496E-02 0.963E-02
RMM: 5 -0.107668150184E+04 -0.10790E-03 -0.23293E-03 3165 0.284E-02 0.323E-02
RMM: 6 -0.107668161109E+04 -0.10925E-03 -0.13594E-03 2298 0.160E-02 0.189E-02
RMM: 7 -0.107668172612E+04 -0.11503E-03 -0.12003E-03 2056 0.116E-02 0.732E-03
RMM: 8 -0.107668183494E+04 -0.10882E-03 -0.10743E-03 1987 0.990E-03 0.513E-03
RMM: 9 -0.107668193726E+04 -0.10232E-03 -0.10293E-03 1866 0.103E-02 0.350E-03
RMM: 10 -0.107668204291E+04 -0.10565E-03 -0.10733E-03 2063 0.141E-02 0.193E-03
RMM: 11 -0.107668214332E+04 -0.10041E-03 -0.10326E-03 1971 0.129E-02 0.152E-03
RMM: 12 -0.107668224099E+04 -0.97668E-04 -0.10176E-03 1856 0.133E-02 0.136E-03
RMM: 13 -0.107668233612E+04 -0.95129E-04 -0.98737E-04 1649 0.139E-02
616 T= 724. E= -.10764645E+04 F= -.10766823E+04 E0= -.10766508E+04 EK= 0.14503E+02 SP= -.14E+02 SK= 0.27E-04
Information: wavefunction orthogonal band 654 0.8754
Information: wavefunction orthogonal band 657 0.8928
Information: wavefunction orthogonal band 659 0.8902
Information: wavefunction orthogonal band 660 0.8874
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107638543726E+04 0.29680E+00 -0.12002E+00 3330 0.111E+00 0.324E-01
RMM: 2 -0.107639113026E+04 -0.56930E-02 -0.81562E-02 4147 0.310E-01 0.241E-01
RMM: 3 -0.107639234751E+04 -0.12172E-02 -0.18057E-02 4168 0.111E-01 0.170E-01
RMM: 4 -0.107639262149E+04 -0.27398E-03 -0.56873E-03 3604 0.513E-02 0.691E-02
RMM: 5 -0.107639275289E+04 -0.13140E-03 -0.28565E-03 3018 0.269E-02 0.373E-02
RMM: 6 -0.107639286628E+04 -0.11339E-03 -0.18275E-03 2241 0.162E-02 0.217E-02
RMM: 7 -0.107639304042E+04 -0.17414E-03 -0.18937E-03 2333 0.153E-02 0.754E-03
RMM: 8 -0.107639320009E+04 -0.15967E-03 -0.16238E-03 1938 0.102E-02 0.570E-03
RMM: 9 -0.107639335808E+04 -0.15799E-03 -0.16037E-03 1815 0.107E-02 0.458E-03
RMM: 10 -0.107639351615E+04 -0.15807E-03 -0.16477E-03 2240 0.164E-02 0.335E-03
RMM: 11 -0.107639367178E+04 -0.15563E-03 -0.16017E-03 1888 0.119E-02 0.252E-03
RMM: 12 -0.107639382196E+04 -0.15019E-03 -0.15552E-03 1894 0.127E-02 0.267E-03
RMM: 13 -0.107639397080E+04 -0.14884E-03 -0.15402E-03 1630 0.128E-02 0.424E-03
RMM: 14 -0.107639411701E+04 -0.14621E-03 -0.15228E-03 1668 0.148E-02 0.351E-03
RMM: 15 -0.107639426423E+04 -0.14721E-03 -0.15426E-03 1696 0.156E-02 0.313E-03
RMM: 16 -0.107639440826E+04 -0.14403E-03 -0.15210E-03 1647 0.159E-02 0.350E-03
RMM: 17 -0.107639454963E+04 -0.14137E-03 -0.14871E-03 1600 0.149E-02 0.420E-03
RMM: 18 -0.107639468764E+04 -0.13801E-03 -0.14427E-03 1510 0.149E-02 0.511E-03
RMM: 19 -0.107639482590E+04 -0.13826E-03 -0.14543E-03 1546 0.161E-02 0.591E-03
RMM: 20 -0.107639496190E+04 -0.13599E-03 -0.14344E-03 1539 0.161E-02 0.678E-03
RMM: 21 -0.107639509707E+04 -0.13517E-03 -0.14287E-03 1548 0.159E-02 0.760E-03
RMM: 22 -0.107639522670E+04 -0.12963E-03 -0.13698E-03 1518 0.153E-02 0.852E-03
RMM: 23 -0.107639535809E+04 -0.13138E-03 -0.13931E-03 1543 0.161E-02 0.937E-03
RMM: 24 -0.107639548645E+04 -0.12836E-03 -0.13672E-03 1507 0.156E-02 0.102E-02
RMM: 25 -0.107639561011E+04 -0.12366E-03 -0.13383E-03 1510 0.161E-02 0.110E-02
RMM: 26 -0.107639573321E+04 -0.12310E-03 -0.13049E-03 1511 0.160E-02 0.119E-02
RMM: 27 -0.107639585543E+04 -0.12222E-03 -0.12937E-03 1516 0.158E-02 0.127E-02
RMM: 28 -0.107639597493E+04 -0.11950E-03 -0.12675E-03 1503 0.158E-02 0.135E-02
RMM: 29 -0.107639609228E+04 -0.11735E-03 -0.12447E-03 1472 0.159E-02 0.142E-02
RMM: 30 -0.107639620712E+04 -0.11484E-03 -0.12213E-03 1502 0.161E-02 0.150E-02
RMM: 31 -0.107639632111E+04 -0.11399E-03 -0.12147E-03 1515 0.163E-02 0.157E-02
RMM: 32 -0.107639643101E+04 -0.10990E-03 -0.11664E-03 1445 0.151E-02 0.165E-02
RMM: 33 -0.107639653977E+04 -0.10876E-03 -0.11622E-03 1480 0.160E-02 0.172E-02
RMM: 34 -0.107639664572E+04 -0.10595E-03 -0.11331E-03 1462 0.163E-02 0.180E-02
RMM: 35 -0.107639675043E+04 -0.10470E-03 -0.11216E-03 1486 0.163E-02 0.187E-02
RMM: 36 -0.107639685239E+04 -0.10196E-03 -0.10894E-03 1442 0.158E-02 0.194E-02
RMM: 37 -0.107639695316E+04 -0.10077E-03 -0.10803E-03 1478 0.159E-02 0.201E-02
RMM: 38 -0.107639705109E+04 -0.97924E-04 -0.10512E-03 1441 0.155E-02 0.207E-02
RMM: 39 -0.107639714667E+04 -0.95583E-04 -0.10296E-03 1443 0.156E-02 0.214E-02
RMM: 40 -0.107639724043E+04 -0.93764E-04 -0.10145E-03 1487 0.160E-02 0.220E-02
RMM: 41 -0.107639733226E+04 -0.91826E-04 -0.99556E-04 1446 0.154E-02
617 T= 710. E= -.10764493E+04 F= -.10763973E+04 E0= -.10763646E+04 EK= 0.14223E+02 SP= -.14E+02 SK= 0.18E-03
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107645663926E+04 -0.59399E-01 -0.11315E+00 3345 0.106E+00 0.326E-01
RMM: 2 -0.107646188775E+04 -0.52485E-02 -0.76306E-02 4151 0.295E-01 0.248E-01
RMM: 3 -0.107646295808E+04 -0.10703E-02 -0.17728E-02 4195 0.108E-01 0.201E-01
RMM: 4 -0.107646282510E+04 0.13298E-03 -0.51800E-03 3588 0.488E-02 0.101E-01
RMM: 5 -0.107646292407E+04 -0.98966E-04 -0.23148E-03 3056 0.265E-02 0.380E-02
RMM: 6 -0.107646304593E+04 -0.12186E-03 -0.15183E-03 2326 0.156E-02 0.238E-02
RMM: 7 -0.107646315380E+04 -0.10788E-03 -0.12765E-03 2081 0.121E-02 0.115E-02
RMM: 8 -0.107646326994E+04 -0.11613E-03 -0.12049E-03 2081 0.119E-02 0.504E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 9 -0.107646338129E+04 -0.11135E-03 -0.11402E-03 1862 0.107E-02 0.339E-03
RMM: 10 -0.107646348992E+04 -0.10864E-03 -0.11239E-03 1955 0.121E-02 0.164E-03
RMM: 11 -0.107646358933E+04 -0.99402E-04 -0.10363E-03 1827 0.108E-02 0.123E-03
RMM: 12 -0.107646368295E+04 -0.93619E-04 -0.10031E-03 1790 0.128E-02 0.139E-03
RMM: 13 -0.107646377446E+04 -0.91517E-04 -0.98924E-04 1640 0.143E-02
618 T= 712. E= -.10764515E+04 F= -.10764638E+04 E0= -.10764300E+04 EK= 0.14274E+02 SP= -.14E+02 SK= 0.33E-03
Information: wavefunction orthogonal band 656 0.8860
Information: wavefunction orthogonal band 657 0.8858
Information: wavefunction orthogonal band 658 0.8840
Information: wavefunction orthogonal band 659 0.8951
Information: wavefunction orthogonal band 660 0.8945
Information: wavefunction orthogonal band 662 0.8979
Information: wavefunction orthogonal band 663 0.8960
Information: wavefunction orthogonal band 665 0.8960
Information: wavefunction orthogonal band 666 0.8968
Information: wavefunction orthogonal band 671 0.8999
Information: wavefunction orthogonal band 658 0.8931
Information: wavefunction orthogonal band 671 0.8975
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107681890296E+04 -0.35522E+00 -0.89677E-01 3392 0.964E-01 0.278E-01
RMM: 2 -0.107682269983E+04 -0.37969E-02 -0.60566E-02 4129 0.266E-01 0.202E-01
RMM: 3 -0.107682376076E+04 -0.10609E-02 -0.15322E-02 4174 0.983E-02 0.152E-01
RMM: 4 -0.107682391238E+04 -0.15162E-03 -0.50089E-03 3553 0.439E-02 0.897E-02
RMM: 5 -0.107682400768E+04 -0.95297E-04 -0.25803E-03 3043 0.254E-02 0.296E-02
RMM: 6 -0.107682419730E+04 -0.18962E-03 -0.19934E-03 2254 0.152E-02 0.150E-02
RMM: 7 -0.107682436857E+04 -0.17128E-03 -0.17705E-03 2058 0.112E-02 0.827E-03
RMM: 8 -0.107682453567E+04 -0.16710E-03 -0.16784E-03 1969 0.986E-03 0.461E-03
RMM: 9 -0.107682469176E+04 -0.15609E-03 -0.15831E-03 1861 0.105E-02 0.307E-03
RMM: 10 -0.107682485185E+04 -0.16009E-03 -0.16673E-03 2107 0.149E-02 0.234E-03
RMM: 11 -0.107682500155E+04 -0.14970E-03 -0.15308E-03 1795 0.105E-02 0.171E-03
RMM: 12 -0.107682515287E+04 -0.15132E-03 -0.15583E-03 1902 0.125E-02 0.114E-03
RMM: 13 -0.107682529785E+04 -0.14497E-03 -0.14919E-03 1582 0.115E-02 0.133E-03
RMM: 14 -0.107682544092E+04 -0.14308E-03 -0.14874E-03 1480 0.122E-02 0.199E-03
RMM: 15 -0.107682557970E+04 -0.13877E-03 -0.14450E-03 1444 0.130E-02 0.321E-03
RMM: 16 -0.107682571922E+04 -0.13952E-03 -0.14746E-03 1570 0.156E-02 0.390E-03
RMM: 17 -0.107682585540E+04 -0.13618E-03 -0.14282E-03 1480 0.142E-02 0.484E-03
RMM: 18 -0.107682599148E+04 -0.13608E-03 -0.14243E-03 1476 0.152E-02 0.570E-03
RMM: 19 -0.107682612599E+04 -0.13451E-03 -0.14182E-03 1468 0.160E-02 0.657E-03
RMM: 20 -0.107682626077E+04 -0.13479E-03 -0.14210E-03 1508 0.161E-02 0.747E-03
RMM: 21 -0.107682639348E+04 -0.13270E-03 -0.13965E-03 1474 0.157E-02 0.839E-03
RMM: 22 -0.107682652667E+04 -0.13320E-03 -0.14044E-03 1534 0.164E-02 0.932E-03
RMM: 23 -0.107682665912E+04 -0.13245E-03 -0.13911E-03 1463 0.158E-02 0.102E-02
RMM: 24 -0.107682678998E+04 -0.13086E-03 -0.13786E-03 1471 0.156E-02 0.111E-02
RMM: 25 -0.107682691948E+04 -0.12950E-03 -0.13653E-03 1474 0.158E-02 0.120E-02
RMM: 26 -0.107682704891E+04 -0.12943E-03 -0.13704E-03 1496 0.162E-02 0.128E-02
RMM: 27 -0.107682717612E+04 -0.12722E-03 -0.13407E-03 1460 0.156E-02 0.137E-02
RMM: 28 -0.107682730387E+04 -0.12774E-03 -0.13523E-03 1515 0.164E-02 0.146E-02
RMM: 29 -0.107682743050E+04 -0.12663E-03 -0.13336E-03 1476 0.154E-02 0.154E-02
RMM: 30 -0.107682755440E+04 -0.12390E-03 -0.13040E-03 1426 0.147E-02 0.163E-02
RMM: 31 -0.107682767796E+04 -0.12356E-03 -0.13039E-03 1459 0.155E-02 0.171E-02
RMM: 32 -0.107682780054E+04 -0.12259E-03 -0.12938E-03 1456 0.155E-02 0.180E-02
RMM: 33 -0.107682792215E+04 -0.12161E-03 -0.12895E-03 1444 0.156E-02 0.188E-02
RMM: 34 -0.107682804154E+04 -0.11939E-03 -0.12652E-03 1448 0.155E-02 0.196E-02
RMM: 35 -0.107682816067E+04 -0.11913E-03 -0.12621E-03 1482 0.157E-02 0.205E-02
RMM: 36 -0.107682827945E+04 -0.11878E-03 -0.12600E-03 1463 0.158E-02 0.213E-02
RMM: 37 -0.107682839600E+04 -0.11654E-03 -0.12391E-03 1446 0.155E-02 0.221E-02
RMM: 38 -0.107682851228E+04 -0.11628E-03 -0.12371E-03 1465 0.157E-02 0.229E-02
RMM: 39 -0.107682862687E+04 -0.11459E-03 -0.12144E-03 1448 0.153E-02 0.237E-02
RMM: 40 -0.107682874034E+04 -0.11348E-03 -0.12072E-03 1451 0.154E-02 0.245E-02
RMM: 41 -0.107682885267E+04 -0.11233E-03 -0.11906E-03 1432 0.153E-02 0.253E-02
RMM: 42 -0.107682896395E+04 -0.11128E-03 -0.11828E-03 1453 0.154E-02 0.261E-02
RMM: 43 -0.107682907424E+04 -0.11030E-03 -0.11736E-03 1455 0.154E-02 0.268E-02
RMM: 44 -0.107682918320E+04 -0.10895E-03 -0.11568E-03 1424 0.151E-02 0.276E-02
RMM: 45 -0.107682929030E+04 -0.10710E-03 -0.11433E-03 1417 0.154E-02 0.284E-02
RMM: 46 -0.107682939803E+04 -0.10773E-03 -0.11551E-03 1452 0.162E-02 0.291E-02
RMM: 47 -0.107682950391E+04 -0.10588E-03 -0.11347E-03 1441 0.156E-02 0.299E-02
RMM: 48 -0.107682960819E+04 -0.10428E-03 -0.11166E-03 1434 0.152E-02 0.306E-02
RMM: 49 -0.107682971191E+04 -0.10371E-03 -0.11097E-03 1422 0.151E-02 0.313E-02
RMM: 50 -0.107682981342E+04 -0.10151E-03 -0.10866E-03 1404 0.150E-02 0.320E-02
RMM: 51 -0.107682991405E+04 -0.10063E-03 -0.10880E-03 1442 0.158E-02 0.327E-02
RMM: 52 -0.107683001575E+04 -0.10170E-03 -0.10907E-03 1450 0.158E-02 0.335E-02
RMM: 53 -0.107683011489E+04 -0.99133E-04 -0.10659E-03 1418 0.148E-02 0.342E-02
RMM: 54 -0.107683021086E+04 -0.95974E-04 -0.10426E-03 1424 0.150E-02 0.348E-02
RMM: 55 -0.107683030765E+04 -0.96795E-04 -0.10498E-03 1498 0.154E-02 0.353E-02
RMM: 56 -0.107683040173E+04 -0.94074E-04 -0.10215E-03 1452 0.145E-02 0.358E-02
RMM: 57 -0.107683049596E+04 -0.94231E-04 -0.10078E-03 1415 0.145E-02 0.365E-02
RMM: 58 -0.107683058798E+04 -0.92023E-04 -0.99876E-04 1433 0.148E-02
619 T= 728. E= -.10764823E+04 F= -.10768306E+04 E0= -.10767971E+04 EK= 0.14592E+02 SP= -.14E+02 SK= 0.82E-03
Information: wavefunction orthogonal band 654 0.8982
Information: wavefunction orthogonal band 657 0.8970
Information: wavefunction orthogonal band 666 0.8993
Information: wavefunction orthogonal band 668 0.8900
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107707639030E+04 -0.24589E+00 -0.10093E+00 3360 0.102E+00 0.300E-01
RMM: 2 -0.107708067007E+04 -0.42798E-02 -0.69370E-02 4145 0.278E-01 0.217E-01
RMM: 3 -0.107708177120E+04 -0.11011E-02 -0.16340E-02 4172 0.103E-01 0.170E-01
RMM: 4 -0.107708186986E+04 -0.98663E-04 -0.48950E-03 3577 0.457E-02 0.102E-01
RMM: 5 -0.107708195265E+04 -0.82792E-04 -0.24949E-03 3082 0.282E-02 0.290E-02
RMM: 6 -0.107708208553E+04 -0.13288E-03 -0.15587E-03 2270 0.156E-02 0.172E-02
RMM: 7 -0.107708221660E+04 -0.13107E-03 -0.13945E-03 2066 0.113E-02 0.746E-03
RMM: 8 -0.107708234290E+04 -0.12630E-03 -0.12477E-03 1933 0.926E-03 0.379E-03
RMM: 9 -0.107708245934E+04 -0.11644E-03 -0.11706E-03 1821 0.973E-03 0.290E-03
RMM: 10 -0.107708257594E+04 -0.11660E-03 -0.12214E-03 2026 0.139E-02 0.208E-03
RMM: 11 -0.107708268402E+04 -0.10808E-03 -0.11121E-03 1817 0.109E-02 0.150E-03
RMM: 12 -0.107708279067E+04 -0.10666E-03 -0.11137E-03 1923 0.132E-02 0.974E-04
RMM: 13 -0.107708289196E+04 -0.10129E-03 -0.10546E-03 1552 0.120E-02 0.991E-04
RMM: 14 -0.107708298904E+04 -0.97072E-04 -0.10268E-03 1529 0.138E-02 0.114E-03
RMM: 15 -0.107708308528E+04 -0.96248E-04 -0.10397E-03 1546 0.155E-02 0.146E-03
RMM: 16 -0.107708317902E+04 -0.93740E-04 -0.10128E-03 1518 0.153E-02 0.231E-03
RMM: 17 -0.107708327046E+04 -0.91434E-04 -0.98113E-04 1509 0.145E-02
620 T= 738. E= -.10765037E+04 F= -.10770833E+04 E0= -.10770510E+04 EK= 0.14792E+02 SP= -.14E+02 SK= 0.22E-02
Information: wavefunction orthogonal band 663 0.8920
Information: wavefunction orthogonal band 668 0.8965
Information: wavefunction orthogonal band 671 0.8992
Information: wavefunction orthogonal band 753 0.8941
Information: wavefunction orthogonal band 755 0.8997
Information: wavefunction orthogonal band 757 0.8949
Information: wavefunction orthogonal band 759 0.8988
Information: wavefunction orthogonal band 761 0.8930
Information: wavefunction orthogonal band 656 0.8865
Information: wavefunction orthogonal band 657 0.8931
Information: wavefunction orthogonal band 660 0.8769
Information: wavefunction orthogonal band 661 0.8943
Information: wavefunction orthogonal band 662 0.8909
Information: wavefunction orthogonal band 663 0.8916
Information: wavefunction orthogonal band 664 0.8946
Information: wavefunction orthogonal band 665 0.8908
Information: wavefunction orthogonal band 675 0.8885
Information: wavefunction orthogonal band 676 0.8955
Information: wavefunction orthogonal band 680 0.8993
Information: wavefunction orthogonal band 766 0.8895
Information: wavefunction orthogonal band 767 0.8957
Information: wavefunction orthogonal band 778 0.8971
Information: wavefunction orthogonal band 780 0.8839
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107695945768E+04 0.12372E+00 -0.12348E+00 3317 0.115E+00 0.311E-01
RMM: 2 -0.107696531312E+04 -0.58554E-02 -0.87274E-02 4157 0.325E-01 0.229E-01
RMM: 3 -0.107696655427E+04 -0.12412E-02 -0.18871E-02 4227 0.115E-01 0.183E-01
RMM: 4 -0.107696659985E+04 -0.45575E-04 -0.51616E-03 3675 0.501E-02 0.111E-01
RMM: 5 -0.107696667383E+04 -0.73985E-04 -0.28311E-03 3107 0.303E-02 0.364E-02
RMM: 6 -0.107696678248E+04 -0.10865E-03 -0.15144E-03 2416 0.166E-02 0.232E-02
RMM: 7 -0.107696690519E+04 -0.12272E-03 -0.14047E-03 2023 0.114E-02 0.139E-02
RMM: 8 -0.107696702193E+04 -0.11674E-03 -0.12334E-03 2059 0.111E-02 0.542E-03
RMM: 9 -0.107696714110E+04 -0.11916E-03 -0.12200E-03 1854 0.965E-03 0.360E-03
RMM: 10 -0.107696724965E+04 -0.10855E-03 -0.11248E-03 1865 0.113E-02 0.182E-03
RMM: 11 -0.107696735974E+04 -0.11009E-03 -0.11503E-03 1917 0.127E-02 0.140E-03
RMM: 12 -0.107696746430E+04 -0.10457E-03 -0.11170E-03 1884 0.141E-02 0.127E-03
RMM: 13 -0.107696756515E+04 -0.10084E-03 -0.10739E-03 1549 0.124E-02 0.167E-03
RMM: 14 -0.107696766045E+04 -0.95309E-04 -0.10254E-03 1529 0.149E-02 0.256E-03
RMM: 15 -0.107696775736E+04 -0.96906E-04 -0.10499E-03 1577 0.162E-02 0.293E-03
RMM: 16 -0.107696785034E+04 -0.92982E-04 -0.10104E-03 1602 0.159E-02 0.350E-03
RMM: 17 -0.107696793937E+04 -0.89023E-04 -0.95430E-04 1468 0.150E-02
621 T= 731. E= -.10764868E+04 F= -.10769679E+04 E0= -.10769362E+04 EK= 0.14644E+02 SP= -.14E+02 SK= 0.43E-02
Information: wavefunction orthogonal band 656 0.8960
Information: wavefunction orthogonal band 657 0.8942
Information: wavefunction orthogonal band 658 0.8948
Information: wavefunction orthogonal band 660 0.8933
Information: wavefunction orthogonal band 654 0.8920
Information: wavefunction orthogonal band 766 0.8869
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107676950876E+04 0.19834E+00 -0.15378E+00 3324 0.129E+00 0.347E-01
RMM: 2 -0.107677738702E+04 -0.78783E-02 -0.10702E-01 4097 0.372E-01 0.263E-01
RMM: 3 -0.107677850426E+04 -0.11172E-02 -0.20611E-02 4078 0.130E-01 0.170E-01
RMM: 4 -0.107677892576E+04 -0.42150E-03 -0.73368E-03 3738 0.629E-02 0.754E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 5 -0.107677894080E+04 -0.15038E-04 -0.28174E-03 3132 0.290E-02 0.450E-02
RMM: 6 -0.107677908926E+04 -0.14846E-03 -0.20878E-03 2515 0.181E-02 0.227E-02
RMM: 7 -0.107677926478E+04 -0.17552E-03 -0.18191E-03 2112 0.133E-02 0.110E-02
RMM: 8 -0.107677942529E+04 -0.16051E-03 -0.16907E-03 1933 0.104E-02 0.644E-03
RMM: 9 -0.107677958150E+04 -0.15622E-03 -0.15888E-03 1945 0.127E-02 0.420E-03
RMM: 10 -0.107677974696E+04 -0.16546E-03 -0.17382E-03 2296 0.177E-02 0.277E-03
RMM: 11 -0.107677989528E+04 -0.14832E-03 -0.15286E-03 1889 0.110E-02 0.231E-03
RMM: 12 -0.107678004419E+04 -0.14891E-03 -0.15475E-03 1915 0.131E-02 0.277E-03
RMM: 13 -0.107678018841E+04 -0.14422E-03 -0.15095E-03 1748 0.146E-02 0.377E-03
RMM: 14 -0.107678033307E+04 -0.14466E-03 -0.15302E-03 1712 0.157E-02 0.408E-03
RMM: 15 -0.107678047105E+04 -0.13798E-03 -0.14539E-03 1545 0.145E-02 0.467E-03
RMM: 16 -0.107678061133E+04 -0.14028E-03 -0.14880E-03 1642 0.161E-02 0.558E-03
RMM: 17 -0.107678074203E+04 -0.13070E-03 -0.14009E-03 1510 0.147E-02 0.616E-03
RMM: 18 -0.107678087354E+04 -0.13151E-03 -0.13997E-03 1542 0.165E-02 0.691E-03
RMM: 19 -0.107678100318E+04 -0.12964E-03 -0.13949E-03 1645 0.176E-02 0.745E-03
RMM: 20 -0.107678113024E+04 -0.12705E-03 -0.13488E-03 1549 0.156E-02 0.806E-03
RMM: 21 -0.107678125282E+04 -0.12259E-03 -0.13008E-03 1511 0.156E-02 0.866E-03
RMM: 22 -0.107678137554E+04 -0.12271E-03 -0.13042E-03 1556 0.166E-02 0.925E-03
RMM: 23 -0.107678149497E+04 -0.11943E-03 -0.12744E-03 1545 0.161E-02 0.976E-03
RMM: 24 -0.107678161214E+04 -0.11717E-03 -0.12454E-03 1773 0.159E-02 0.103E-02
RMM: 25 -0.107678172815E+04 -0.11601E-03 -0.12312E-03 1962 0.165E-02 0.115E-02
RMM: 26 -0.107678184104E+04 -0.11289E-03 -0.12196E-03 1656 0.165E-02 0.117E-02
RMM: 27 -0.107678195202E+04 -0.11098E-03 -0.11955E-03 1617 0.153E-02 0.121E-02
RMM: 28 -0.107678205784E+04 -0.10582E-03 -0.11258E-03 1480 0.145E-02 0.126E-02
RMM: 29 -0.107678216328E+04 -0.10545E-03 -0.11372E-03 1561 0.165E-02 0.131E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 30 -0.107678226752E+04 -0.10424E-03 -0.11367E-03 1573 0.169E-02 0.136E-02
RMM: 31 -0.107678236904E+04 -0.10151E-03 -0.11093E-03 1519 0.160E-02 0.140E-02
RMM: 32 -0.107678246606E+04 -0.97026E-04 -0.10719E-03 1517 0.162E-02 0.145E-02
RMM: 33 -0.107678256280E+04 -0.96732E-04 -0.10493E-03 1506 0.165E-02 0.150E-02
RMM: 34 -0.107678265810E+04 -0.95304E-04 -0.10378E-03 1521 0.167E-02 0.155E-02
RMM: 35 -0.107678275041E+04 -0.92307E-04 -0.10012E-03 1511 0.162E-02 0.160E-02
RMM: 36 -0.107678284253E+04 -0.92121E-04 -0.10079E-03 1546 0.169E-02 0.165E-02
RMM: 37 -0.107678293068E+04 -0.88151E-04 -0.97028E-04 1500 0.160E-02
622 T= 720. E= -.10764510E+04 F= -.10767829E+04 E0= -.10767499E+04 EK= 0.14432E+02 SP= -.14E+02 SK= 0.62E-02
Information: wavefunction orthogonal band 761 0.8674
Information: wavefunction orthogonal band 767 0.8904
Information: wavefunction orthogonal band 772 0.8979
Information: wavefunction orthogonal band 773 0.8486
Information: wavefunction orthogonal band 775 0.8207
Information: wavefunction orthogonal band 776 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107702019928E+04 -0.23736E+00 -0.15232E+00 3363 0.127E+00 0.388E-01
RMM: 2 -0.107702750829E+04 -0.73090E-02 -0.10276E-01 4113 0.352E-01 0.294E-01
RMM: 3 -0.107702878168E+04 -0.12734E-02 -0.21862E-02 4076 0.130E-01 0.184E-01
RMM: 4 -0.107702939281E+04 -0.61113E-03 -0.79464E-03 3806 0.618E-02 0.986E-02
RMM: 5 -0.107702922613E+04 0.16668E-03 -0.29759E-03 3056 0.289E-02 0.461E-02
RMM: 6 -0.107702939031E+04 -0.16418E-03 -0.21488E-03 2630 0.179E-02 0.209E-02
RMM: 7 -0.107702956667E+04 -0.17636E-03 -0.18749E-03 2106 0.123E-02 0.107E-02
RMM: 8 -0.107702972874E+04 -0.16208E-03 -0.16868E-03 1966 0.102E-02 0.682E-03
RMM: 9 -0.107702988982E+04 -0.16108E-03 -0.16377E-03 1921 0.113E-02 0.342E-03
RMM: 10 -0.107703005088E+04 -0.16106E-03 -0.16832E-03 2170 0.154E-02 0.193E-03
RMM: 11 -0.107703020209E+04 -0.15122E-03 -0.15550E-03 1844 0.107E-02 0.176E-03
RMM: 12 -0.107703034638E+04 -0.14429E-03 -0.14975E-03 1835 0.123E-02 0.211E-03
RMM: 13 -0.107703048823E+04 -0.14185E-03 -0.14892E-03 1638 0.137E-02 0.307E-03
RMM: 14 -0.107703062635E+04 -0.13812E-03 -0.14511E-03 1623 0.147E-02 0.288E-03
RMM: 15 -0.107703076037E+04 -0.13402E-03 -0.14186E-03 1603 0.147E-02 0.265E-03
RMM: 16 -0.107703089169E+04 -0.13131E-03 -0.13868E-03 1689 0.150E-02 0.249E-03
RMM: 17 -0.107703101732E+04 -0.12563E-03 -0.13200E-03 1518 0.136E-02 0.279E-03
RMM: 18 -0.107703114030E+04 -0.12298E-03 -0.13136E-03 1565 0.155E-02 0.344E-03
RMM: 19 -0.107703126017E+04 -0.11987E-03 -0.12690E-03 1512 0.147E-02 0.400E-03
RMM: 20 -0.107703137548E+04 -0.11532E-03 -0.12306E-03 1518 0.151E-02 0.458E-03
RMM: 21 -0.107703148820E+04 -0.11272E-03 -0.12057E-03 1524 0.156E-02 0.526E-03
RMM: 22 -0.107703159858E+04 -0.11038E-03 -0.11842E-03 1571 0.159E-02 0.586E-03
RMM: 23 -0.107703170512E+04 -0.10653E-03 -0.11356E-03 1489 0.148E-02 0.652E-03
RMM: 24 -0.107703180844E+04 -0.10333E-03 -0.11076E-03 1513 0.156E-02 0.713E-03
RMM: 25 -0.107703190918E+04 -0.10074E-03 -0.10840E-03 1497 0.160E-02 0.778E-03
RMM: 26 -0.107703200833E+04 -0.99153E-04 -0.10779E-03 1552 0.169E-02 0.836E-03
RMM: 27 -0.107703210409E+04 -0.95752E-04 -0.10374E-03 1485 0.160E-02 0.895E-03
RMM: 28 -0.107703219715E+04 -0.93061E-04 -0.10107E-03 1507 0.163E-02 0.954E-03
RMM: 29 -0.107703228865E+04 -0.91497E-04 -0.99533E-04 1514 0.164E-02
623 T= 728. E= -.10764726E+04 F= -.10770323E+04 E0= -.10769983E+04 EK= 0.14588E+02 SP= -.14E+02 SK= 0.83E-02
Information: wavefunction orthogonal band 660 0.8644
Information: wavefunction orthogonal band 661 0.8679
Information: wavefunction orthogonal band 662 0.8560
Information: wavefunction orthogonal band 663 0.8693
Information: wavefunction orthogonal band 664 0.8646
Information: wavefunction orthogonal band 665 0.8702
Information: wavefunction orthogonal band 666 0.8755
Information: wavefunction orthogonal band 667 0.8697
Information: wavefunction orthogonal band 668 0.8746
Information: wavefunction orthogonal band 669 0.8777
Information: wavefunction orthogonal band 670 0.8844
Information: wavefunction orthogonal band 671 0.8882
Information: wavefunction orthogonal band 672 0.8731
Information: wavefunction orthogonal band 673 0.8832
Information: wavefunction orthogonal band 674 0.8808
Information: wavefunction orthogonal band 675 0.8873
Information: wavefunction orthogonal band 676 0.8821
Information: wavefunction orthogonal band 677 0.8948
Information: wavefunction orthogonal band 678 0.8824
Information: wavefunction orthogonal band 679 0.8904
Information: wavefunction orthogonal band 680 0.8809
Information: wavefunction orthogonal band 681 0.8828
Information: wavefunction orthogonal band 682 0.8930
Information: wavefunction orthogonal band 683 0.8745
Information: wavefunction orthogonal band 685 0.8923
Information: wavefunction orthogonal band 686 0.8951
Information: wavefunction orthogonal band 687 0.8997
Information: wavefunction orthogonal band 688 0.8901
Information: wavefunction orthogonal band 689 0.8932
Information: wavefunction orthogonal band 690 0.8883
Information: wavefunction orthogonal band 693 0.8935
Information: wavefunction orthogonal band 694 0.8994
Information: wavefunction orthogonal band 699 0.8977
Information: wavefunction orthogonal band 700 0.8965
Information: wavefunction orthogonal band 767 0.8844
Information: wavefunction orthogonal band 770 0.8974
Information: wavefunction orthogonal band 771 0.8800
Information: wavefunction orthogonal band 772 0.8474
Information: wavefunction orthogonal band 773 0.8832
Information: wavefunction orthogonal band 774 0.8890
Information: wavefunction orthogonal band 655 0.8778
Information: wavefunction orthogonal band 656 0.8686
Information: wavefunction orthogonal band 657 0.8727
Information: wavefunction orthogonal band 658 0.8628
Information: wavefunction orthogonal band 659 0.8692
Information: wavefunction orthogonal band 660 0.8770
Information: wavefunction orthogonal band 661 0.8894
Information: wavefunction orthogonal band 662 0.8939
Information: wavefunction orthogonal band 663 0.8780
Information: wavefunction orthogonal band 664 0.8919
Information: wavefunction orthogonal band 665 0.8925
Information: wavefunction orthogonal band 666 0.8929
Information: wavefunction orthogonal band 668 0.8935
Information: wavefunction orthogonal band 670 0.8922
Information: wavefunction orthogonal band 674 0.8932
Information: wavefunction orthogonal band 678 0.8995
Information: wavefunction orthogonal band 679 0.8996
Information: wavefunction orthogonal band 750 0.8992
Information: wavefunction orthogonal band 761 0.8758
Information: wavefunction orthogonal band 762 0.8693
Information: wavefunction orthogonal band 764 0.8816
Information: wavefunction orthogonal band 765 0.8881
Information: wavefunction orthogonal band 766 0.8770
Information: wavefunction orthogonal band 767 0.8835
Information: wavefunction orthogonal band 769 0.8865
Information: wavefunction orthogonal band 774 0.8888
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107746055491E+04 -0.42836E+00 -0.10706E+00 3356 0.107E+00 0.289E-01
RMM: 2 -0.107746637759E+04 -0.58227E-02 -0.74167E-02 4060 0.290E-01 0.231E-01
RMM: 3 -0.107746752732E+04 -0.11497E-02 -0.16390E-02 4002 0.104E-01 0.170E-01
RMM: 4 -0.107746784615E+04 -0.31884E-03 -0.56726E-03 3407 0.504E-02 0.673E-02
RMM: 5 -0.107746796729E+04 -0.12113E-03 -0.31465E-03 3143 0.278E-02 0.384E-02
RMM: 6 -0.107746811069E+04 -0.14340E-03 -0.20529E-03 2266 0.158E-02 0.236E-02
RMM: 7 -0.107746830541E+04 -0.19472E-03 -0.21294E-03 2415 0.152E-02 0.119E-02
RMM: 8 -0.107746847462E+04 -0.16921E-03 -0.17778E-03 1913 0.100E-02 0.790E-03
RMM: 9 -0.107746864413E+04 -0.16952E-03 -0.17612E-03 1847 0.109E-02 0.484E-03
RMM: 10 -0.107746881144E+04 -0.16730E-03 -0.17410E-03 2178 0.149E-02 0.529E-03
RMM: 11 -0.107746897166E+04 -0.16022E-03 -0.16577E-03 1851 0.104E-02 0.314E-03
RMM: 12 -0.107746912378E+04 -0.15212E-03 -0.15772E-03 1824 0.115E-02 0.263E-03
RMM: 13 -0.107746927308E+04 -0.14930E-03 -0.15529E-03 1626 0.128E-02 0.364E-03
RMM: 14 -0.107746941977E+04 -0.14669E-03 -0.15433E-03 1693 0.154E-02 0.443E-03
RMM: 15 -0.107746956132E+04 -0.14154E-03 -0.14899E-03 1590 0.144E-02 0.465E-03
RMM: 16 -0.107746969895E+04 -0.13763E-03 -0.14577E-03 1703 0.156E-02 0.469E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 17 -0.107746983191E+04 -0.13296E-03 -0.14062E-03 1647 0.147E-02 0.478E-03
RMM: 18 -0.107746996128E+04 -0.12937E-03 -0.13698E-03 1582 0.154E-02 0.528E-03
RMM: 19 -0.107747008768E+04 -0.12640E-03 -0.13429E-03 1586 0.157E-02 0.607E-03
RMM: 20 -0.107747020895E+04 -0.12127E-03 -0.12879E-03 1494 0.152E-02 0.661E-03
RMM: 21 -0.107747032815E+04 -0.11920E-03 -0.12734E-03 1582 0.161E-02 0.737E-03
RMM: 22 -0.107747044230E+04 -0.11414E-03 -0.12195E-03 1504 0.157E-02 0.796E-03
RMM: 23 -0.107747055476E+04 -0.11246E-03 -0.12106E-03 1549 0.167E-02 0.866E-03
RMM: 24 -0.107747066419E+04 -0.10943E-03 -0.11800E-03 1568 0.166E-02 0.929E-03
RMM: 25 -0.107747077140E+04 -0.10721E-03 -0.11499E-03 1528 0.157E-02 0.993E-03
RMM: 26 -0.107747087271E+04 -0.10130E-03 -0.10815E-03 1460 0.149E-02 0.106E-02
RMM: 27 -0.107747097327E+04 -0.10057E-03 -0.10876E-03 1547 0.163E-02 0.111E-02
RMM: 28 -0.107747106943E+04 -0.96154E-04 -0.10353E-03 1469 0.154E-02 0.117E-02
RMM: 29 -0.107747116399E+04 -0.94563E-04 -0.10290E-03 1538 0.165E-02 0.123E-02
RMM: 30 -0.107747125545E+04 -0.91459E-04 -0.99547E-04 1502 0.159E-02
624 T= 743. E= -.10765223E+04 F= -.10774713E+04 E0= -.10774375E+04 EK= 0.14891E+02 SP= -.14E+02 SK= 0.12E-01
Information: wavefunction orthogonal band 753 0.8956
Information: wavefunction orthogonal band 758 0.8975
Information: wavefunction orthogonal band 763 0.8974
Information: wavefunction orthogonal band 653 0.8841
Information: wavefunction orthogonal band 751 0.8884
Information: wavefunction orthogonal band 752 0.8853
Information: wavefunction orthogonal band 753 0.8936
Information: wavefunction orthogonal band 754 0.8791
Information: wavefunction orthogonal band 756 0.8967
Information: wavefunction orthogonal band 757 0.8969
Information: wavefunction orthogonal band 759 0.8981
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107746495542E+04 0.62086E-02 -0.12672E+00 3318 0.115E+00 0.338E-01
RMM: 2 -0.107747124460E+04 -0.62892E-02 -0.84524E-02 4088 0.310E-01 0.262E-01
RMM: 3 -0.107747209335E+04 -0.84875E-03 -0.17542E-02 4001 0.110E-01 0.160E-01
RMM: 4 -0.107747239979E+04 -0.30644E-03 -0.56428E-03 3488 0.517E-02 0.653E-02
RMM: 5 -0.107747246979E+04 -0.69996E-04 -0.26390E-03 3039 0.263E-02 0.437E-02
RMM: 6 -0.107747259095E+04 -0.12116E-03 -0.17945E-03 2270 0.159E-02 0.197E-02
RMM: 7 -0.107747275374E+04 -0.16279E-03 -0.17204E-03 2128 0.141E-02 0.806E-03
RMM: 8 -0.107747290318E+04 -0.14944E-03 -0.15425E-03 1849 0.943E-03 0.585E-03
RMM: 9 -0.107747304718E+04 -0.14400E-03 -0.14794E-03 1762 0.104E-02 0.370E-03
RMM: 10 -0.107747319017E+04 -0.14299E-03 -0.15095E-03 2153 0.154E-02 0.167E-03
RMM: 11 -0.107747333016E+04 -0.14000E-03 -0.14679E-03 1900 0.133E-02 0.176E-03
RMM: 12 -0.107747346410E+04 -0.13394E-03 -0.13916E-03 1821 0.123E-02 0.249E-03
RMM: 13 -0.107747359430E+04 -0.13020E-03 -0.13661E-03 1603 0.140E-02 0.323E-03
RMM: 14 -0.107747372300E+04 -0.12870E-03 -0.13693E-03 1595 0.164E-02 0.402E-03
RMM: 15 -0.107747384937E+04 -0.12637E-03 -0.13441E-03 1588 0.159E-02 0.470E-03
RMM: 16 -0.107747397308E+04 -0.12371E-03 -0.13085E-03 1554 0.154E-02 0.538E-03
RMM: 17 -0.107747409440E+04 -0.12132E-03 -0.12933E-03 1578 0.156E-02 0.605E-03
RMM: 18 -0.107747421136E+04 -0.11697E-03 -0.12377E-03 1505 0.145E-02 0.675E-03
RMM: 19 -0.107747432605E+04 -0.11468E-03 -0.12241E-03 1614 0.156E-02 0.751E-03
RMM: 20 -0.107747443851E+04 -0.11246E-03 -0.11979E-03 1636 0.156E-02 0.835E-03
RMM: 21 -0.107747454827E+04 -0.10977E-03 -0.11791E-03 1569 0.155E-02 0.894E-03
RMM: 22 -0.107747465328E+04 -0.10501E-03 -0.11218E-03 1467 0.148E-02 0.956E-03
RMM: 23 -0.107747475844E+04 -0.10516E-03 -0.11379E-03 1545 0.165E-02 0.102E-02
RMM: 24 -0.107747485916E+04 -0.10072E-03 -0.10853E-03 1500 0.153E-02 0.108E-02
RMM: 25 -0.107747495861E+04 -0.99455E-04 -0.10734E-03 1508 0.157E-02 0.114E-02
RMM: 26 -0.107747505547E+04 -0.96851E-04 -0.10453E-03 1489 0.157E-02 0.119E-02
RMM: 27 -0.107747514941E+04 -0.93948E-04 -0.10240E-03 1492 0.158E-02 0.125E-02
RMM: 28 -0.107747524069E+04 -0.91276E-04 -0.98726E-04 1458 0.156E-02
625 T= 739. E= -.10765100E+04 F= -.10774752E+04 E0= -.10774413E+04 EK= 0.14799E+02 SP= -.14E+02 SK= 0.18E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107712145522E+04 0.35369E+00 -0.15471E+00 3306 0.127E+00 0.391E-01
RMM: 2 -0.107712816017E+04 -0.67049E-02 -0.10003E-01 4100 0.347E-01 0.296E-01
RMM: 3 -0.107712887561E+04 -0.71544E-03 -0.21774E-02 4087 0.123E-01 0.159E-01
RMM: 4 -0.107712927165E+04 -0.39605E-03 -0.64325E-03 3672 0.557E-02 0.745E-02
RMM: 5 -0.107712938448E+04 -0.11282E-03 -0.30132E-03 2910 0.261E-02 0.517E-02
RMM: 6 -0.107712953293E+04 -0.14845E-03 -0.22113E-03 2582 0.181E-02 0.152E-02
RMM: 7 -0.107712973051E+04 -0.19758E-03 -0.20481E-03 1985 0.127E-02 0.921E-03
RMM: 8 -0.107712990874E+04 -0.17823E-03 -0.18325E-03 1924 0.110E-02 0.774E-03
RMM: 9 -0.107713008999E+04 -0.18125E-03 -0.18580E-03 1911 0.112E-02 0.299E-03
RMM: 10 -0.107713026009E+04 -0.17010E-03 -0.17560E-03 2035 0.125E-02 0.187E-03
RMM: 11 -0.107713043033E+04 -0.17024E-03 -0.17615E-03 1964 0.122E-02 0.188E-03
RMM: 12 -0.107713058884E+04 -0.15850E-03 -0.16469E-03 1844 0.124E-02 0.263E-03
RMM: 13 -0.107713074655E+04 -0.15771E-03 -0.16446E-03 1616 0.139E-02 0.355E-03
RMM: 14 -0.107713090025E+04 -0.15370E-03 -0.16225E-03 1692 0.168E-02 0.440E-03
RMM: 15 -0.107713105196E+04 -0.15171E-03 -0.15864E-03 1568 0.148E-02 0.511E-03
RMM: 16 -0.107713119683E+04 -0.14487E-03 -0.15173E-03 1541 0.148E-02 0.591E-03
RMM: 17 -0.107713134101E+04 -0.14418E-03 -0.15196E-03 1567 0.158E-02 0.679E-03
RMM: 18 -0.107713147953E+04 -0.13851E-03 -0.14693E-03 1543 0.160E-02 0.752E-03
RMM: 19 -0.107713161656E+04 -0.13703E-03 -0.14543E-03 1549 0.158E-02 0.844E-03
RMM: 20 -0.107713174674E+04 -0.13019E-03 -0.13955E-03 1496 0.157E-02 0.925E-03
RMM: 21 -0.107713187630E+04 -0.12955E-03 -0.13839E-03 1547 0.166E-02 0.100E-02
RMM: 22 -0.107713200083E+04 -0.12454E-03 -0.13315E-03 1517 0.160E-02 0.108E-02
RMM: 23 -0.107713212428E+04 -0.12345E-03 -0.13100E-03 1548 0.161E-02 0.116E-02
RMM: 24 -0.107713224341E+04 -0.11913E-03 -0.12684E-03 1514 0.158E-02 0.123E-02
RMM: 25 -0.107713236019E+04 -0.11678E-03 -0.12412E-03 1474 0.155E-02 0.131E-02
RMM: 26 -0.107713247342E+04 -0.11323E-03 -0.12111E-03 1495 0.163E-02 0.138E-02
RMM: 27 -0.107713258533E+04 -0.11191E-03 -0.12054E-03 1554 0.166E-02 0.145E-02
RMM: 28 -0.107713269322E+04 -0.10789E-03 -0.11539E-03 1477 0.155E-02 0.152E-02
RMM: 29 -0.107713279884E+04 -0.10561E-03 -0.11344E-03 1515 0.161E-02 0.159E-02
RMM: 30 -0.107713290159E+04 -0.10275E-03 -0.11026E-03 1465 0.161E-02 0.166E-02
RMM: 31 -0.107713300282E+04 -0.10123E-03 -0.10957E-03 1500 0.165E-02 0.173E-02
RMM: 32 -0.107713309985E+04 -0.97030E-04 -0.10429E-03 1440 0.155E-02 0.180E-02
RMM: 33 -0.107713319740E+04 -0.97549E-04 -0.10572E-03 1511 0.165E-02 0.186E-02
RMM: 34 -0.107713329024E+04 -0.92844E-04 -0.10096E-03 1460 0.153E-02 0.192E-02
RMM: 35 -0.107713338047E+04 -0.90228E-04 -0.97623E-04 1446 0.154E-02
626 T= 717. E= -.10764830E+04 F= -.10771334E+04 E0= -.10770989E+04 EK= 0.14360E+02 SP= -.14E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 654 0.8950
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107676988074E+04 0.36341E+00 -0.11682E+00 3356 0.114E+00 0.274E-01
RMM: 2 -0.107677615637E+04 -0.62756E-02 -0.77402E-02 4088 0.312E-01 0.206E-01
RMM: 3 -0.107677733828E+04 -0.11819E-02 -0.15861E-02 4036 0.110E-01 0.145E-01
RMM: 4 -0.107677768878E+04 -0.35051E-03 -0.53369E-03 3632 0.506E-02 0.813E-02
RMM: 5 -0.107677770677E+04 -0.17988E-04 -0.26769E-03 2994 0.260E-02 0.333E-02
RMM: 6 -0.107677783916E+04 -0.13239E-03 -0.16404E-03 2197 0.154E-02 0.185E-02
RMM: 7 -0.107677800013E+04 -0.16097E-03 -0.17137E-03 2119 0.134E-02 0.940E-03
RMM: 8 -0.107677813296E+04 -0.13282E-03 -0.13885E-03 1927 0.103E-02 0.457E-03
RMM: 9 -0.107677827826E+04 -0.14530E-03 -0.14705E-03 1820 0.990E-03 0.254E-03
RMM: 10 -0.107677840935E+04 -0.13109E-03 -0.13665E-03 2118 0.141E-02 0.137E-03
RMM: 11 -0.107677854305E+04 -0.13370E-03 -0.13899E-03 1876 0.116E-02 0.151E-03
RMM: 12 -0.107677866159E+04 -0.11854E-03 -0.12443E-03 1834 0.129E-02 0.197E-03
RMM: 13 -0.107677878653E+04 -0.12494E-03 -0.13265E-03 1641 0.153E-02 0.265E-03
RMM: 14 -0.107677890127E+04 -0.11475E-03 -0.12206E-03 1539 0.154E-02 0.324E-03
RMM: 15 -0.107677902101E+04 -0.11974E-03 -0.12752E-03 1532 0.156E-02 0.389E-03
RMM: 16 -0.107677913126E+04 -0.11025E-03 -0.11785E-03 1497 0.145E-02 0.457E-03
RMM: 17 -0.107677924236E+04 -0.11111E-03 -0.11899E-03 1427 0.139E-02 0.523E-03
RMM: 18 -0.107677934418E+04 -0.10181E-03 -0.11146E-03 1466 0.155E-02 0.589E-03
RMM: 19 -0.107677945086E+04 -0.10668E-03 -0.11520E-03 1563 0.163E-02 0.652E-03
RMM: 20 -0.107677954971E+04 -0.98853E-04 -0.10527E-03 1414 0.140E-02 0.715E-03
RMM: 21 -0.107677964885E+04 -0.99137E-04 -0.10729E-03 1504 0.154E-02 0.779E-03
RMM: 22 -0.107677974273E+04 -0.93875E-04 -0.10078E-03 1440 0.150E-02 0.842E-03
RMM: 23 -0.107677983706E+04 -0.94338E-04 -0.10243E-03 1504 0.162E-02 0.907E-03
RMM: 24 -0.107677992760E+04 -0.90534E-04 -0.97935E-04 1493 0.155E-02
627 T= 693. E= -.10764783E+04 F= -.10767799E+04 E0= -.10767450E+04 EK= 0.13885E+02 SP= -.14E+02 SK= 0.22E-01
Information: wavefunction orthogonal band 656 0.8896
Information: wavefunction orthogonal band 657 0.8879
Information: wavefunction orthogonal band 658 0.8769
Information: wavefunction orthogonal band 659 0.8759
Information: wavefunction orthogonal band 660 0.8887
Information: wavefunction orthogonal band 661 0.8879
Information: wavefunction orthogonal band 662 0.8827
Information: wavefunction orthogonal band 663 0.8910
Information: wavefunction orthogonal band 664 0.8897
Information: wavefunction orthogonal band 665 0.8924
Information: wavefunction orthogonal band 666 0.8842
Information: wavefunction orthogonal band 667 0.8906
Information: wavefunction orthogonal band 668 0.8902
Information: wavefunction orthogonal band 669 0.8934
Information: wavefunction orthogonal band 670 0.8951
Information: wavefunction orthogonal band 671 0.8921
Information: wavefunction orthogonal band 672 0.8935
Information: wavefunction orthogonal band 673 0.8954
Information: wavefunction orthogonal band 678 0.8999
Information: wavefunction orthogonal band 691 0.8995
Information: wavefunction orthogonal band 701 0.8989
Information: wavefunction orthogonal band 726 0.8881
Information: wavefunction orthogonal band 731 0.8984
Information: wavefunction orthogonal band 655 0.8684
Information: wavefunction orthogonal band 656 0.8782
Information: wavefunction orthogonal band 657 0.8664
Information: wavefunction orthogonal band 658 0.8714
Information: wavefunction orthogonal band 659 0.8618
Information: wavefunction orthogonal band 660 0.8577
Information: wavefunction orthogonal band 661 0.8724
Information: wavefunction orthogonal band 662 0.8759
Information: wavefunction orthogonal band 663 0.8761
Information: wavefunction orthogonal band 664 0.8689
Information: wavefunction orthogonal band 665 0.8688
Information: wavefunction orthogonal band 666 0.8796
Information: wavefunction orthogonal band 667 0.8736
Information: wavefunction orthogonal band 668 0.8798
Information: wavefunction orthogonal band 669 0.8835
Information: wavefunction orthogonal band 670 0.8702
Information: wavefunction orthogonal band 671 0.8713
Information: wavefunction orthogonal band 672 0.8770
Information: wavefunction orthogonal band 673 0.8750
Information: wavefunction orthogonal band 674 0.8750
Information: wavefunction orthogonal band 675 0.8748
Information: wavefunction orthogonal band 676 0.8820
Information: wavefunction orthogonal band 677 0.8867
Information: wavefunction orthogonal band 678 0.8836
Information: wavefunction orthogonal band 679 0.8813
Information: wavefunction orthogonal band 680 0.8869
Information: wavefunction orthogonal band 681 0.8776
Information: wavefunction orthogonal band 682 0.8895
Information: wavefunction orthogonal band 683 0.8924
Information: wavefunction orthogonal band 684 0.8828
Information: wavefunction orthogonal band 685 0.8911
Information: wavefunction orthogonal band 686 0.8885
Information: wavefunction orthogonal band 687 0.8830
Information: wavefunction orthogonal band 689 0.8968
Information: wavefunction orthogonal band 691 0.8925
Information: wavefunction orthogonal band 692 0.8927
Information: wavefunction orthogonal band 693 0.8957
Information: wavefunction orthogonal band 694 0.8944
Information: wavefunction orthogonal band 696 0.8991
Information: wavefunction orthogonal band 697 0.8994
Information: wavefunction orthogonal band 699 0.8975
Information: wavefunction orthogonal band 700 0.8933
Information: wavefunction orthogonal band 701 0.8984
Information: wavefunction orthogonal band 703 0.8921
Information: wavefunction orthogonal band 712 0.8995
Information: wavefunction orthogonal band 713 0.8999
Information: wavefunction orthogonal band 716 0.8892
Information: wavefunction orthogonal band 717 0.8939
Information: wavefunction orthogonal band 720 0.8819
Information: wavefunction orthogonal band 722 0.8897
Information: wavefunction orthogonal band 724 0.8967
Information: wavefunction orthogonal band 727 0.8789
Information: wavefunction orthogonal band 729 0.8872
Information: wavefunction orthogonal band 732 0.8842
Information: wavefunction orthogonal band 733 0.8737
Information: wavefunction orthogonal band 736 0.8903
Information: wavefunction orthogonal band 740 0.8977
Information: wavefunction orthogonal band 746 0.8917
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107648751716E+04 0.29232E+00 -0.11468E+00 3329 0.111E+00 0.302E-01
RMM: 2 -0.107649323443E+04 -0.57173E-02 -0.75781E-02 4090 0.298E-01 0.228E-01
RMM: 3 -0.107649450736E+04 -0.12729E-02 -0.17643E-02 4055 0.108E-01 0.157E-01
RMM: 4 -0.107649495882E+04 -0.45146E-03 -0.65749E-03 3582 0.500E-02 0.779E-02
RMM: 5 -0.107649510320E+04 -0.14438E-03 -0.37404E-03 2929 0.256E-02 0.342E-02
RMM: 6 -0.107649533289E+04 -0.22968E-03 -0.27304E-03 2234 0.156E-02 0.205E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **
RMM: 7 -0.107649559437E+04 -0.26148E-03 -0.27489E-03 2151 0.142E-02 0.976E-03
RMM: 8 -0.107649583215E+04 -0.23778E-03 -0.24306E-03 1911 0.103E-02 0.503E-03
RMM: 9 -0.107649607360E+04 -0.24145E-03 -0.24405E-03 1806 0.100E-02 0.346E-03
RMM: 10 -0.107649630193E+04 -0.22833E-03 -0.23396E-03 2165 0.142E-02 0.167E-03
RMM: 11 -0.107649652821E+04 -0.22628E-03 -0.23127E-03 1885 0.119E-02 0.167E-03
RMM: 12 -0.107649673933E+04 -0.21112E-03 -0.21737E-03 1869 0.135E-02 0.211E-03
RMM: 13 -0.107649695125E+04 -0.21192E-03 -0.21915E-03 1653 0.143E-02 0.342E-03
RMM: 14 -0.107649715204E+04 -0.20079E-03 -0.20748E-03 1566 0.151E-02 0.361E-03
RMM: 15 -0.107649735444E+04 -0.20241E-03 -0.21122E-03 1661 0.167E-02 0.360E-03
RMM: 16 -0.107649754576E+04 -0.19131E-03 -0.19970E-03 1641 0.152E-02 0.353E-03
RMM: 17 -0.107649773361E+04 -0.18785E-03 -0.19475E-03 1520 0.136E-02 0.371E-03
RMM: 18 -0.107649791260E+04 -0.17899E-03 -0.18672E-03 1508 0.150E-02 0.427E-03
RMM: 19 -0.107649809082E+04 -0.17823E-03 -0.18754E-03 1567 0.160E-02 0.511E-03
RMM: 20 -0.107649825991E+04 -0.16908E-03 -0.17606E-03 1445 0.140E-02 0.578E-03
RMM: 21 -0.107649842806E+04 -0.16815E-03 -0.17590E-03 1537 0.150E-02 0.651E-03
RMM: 22 -0.107649858649E+04 -0.15844E-03 -0.16502E-03 1433 0.141E-02 0.724E-03
RMM: 23 -0.107649874445E+04 -0.15796E-03 -0.16623E-03 1516 0.160E-02 0.803E-03
RMM: 24 -0.107649889496E+04 -0.15051E-03 -0.15838E-03 1487 0.153E-02 0.873E-03
RMM: 25 -0.107649904245E+04 -0.14749E-03 -0.15493E-03 1478 0.153E-02 0.945E-03
RMM: 26 -0.107649918493E+04 -0.14248E-03 -0.15038E-03 1501 0.162E-02 0.101E-02
RMM: 27 -0.107649932562E+04 -0.14070E-03 -0.14890E-03 1535 0.161E-02 0.108E-02
RMM: 28 -0.107649945818E+04 -0.13256E-03 -0.13988E-03 1450 0.148E-02 0.115E-02
RMM: 29 -0.107649958925E+04 -0.13107E-03 -0.13893E-03 1501 0.162E-02 0.122E-02
RMM: 30 -0.107649971588E+04 -0.12663E-03 -0.13511E-03 1501 0.162E-02 0.128E-02
RMM: 31 -0.107649983801E+04 -0.12213E-03 -0.13004E-03 1467 0.157E-02 0.134E-02
RMM: 32 -0.107649995745E+04 -0.11944E-03 -0.12736E-03 1527 0.166E-02 0.140E-02
RMM: 33 -0.107650007370E+04 -0.11625E-03 -0.12410E-03 1509 0.160E-02 0.146E-02
RMM: 34 -0.107650018447E+04 -0.11077E-03 -0.11801E-03 1445 0.152E-02 0.152E-02
RMM: 35 -0.107650029266E+04 -0.10819E-03 -0.11603E-03 1473 0.164E-02 0.158E-02
RMM: 36 -0.107650039917E+04 -0.10651E-03 -0.11469E-03 1509 0.167E-02 0.163E-02
RMM: 37 -0.107650050034E+04 -0.10117E-03 -0.10843E-03 1425 0.150E-02 0.169E-02
RMM: 38 -0.107650059846E+04 -0.98116E-04 -0.10576E-03 1457 0.158E-02 0.174E-02
RMM: 39 -0.107650069555E+04 -0.97089E-04 -0.10511E-03 1484 0.166E-02 0.179E-02
RMM: 40 -0.107650078845E+04 -0.92901E-04 -0.10083E-03 1442 0.156E-02 0.185E-02
RMM: 41 -0.107650087718E+04 -0.88731E-04 -0.96110E-04 1426 0.152E-02
628 T= 674. E= -.10764683E+04 F= -.10765009E+04 E0= -.10764650E+04 EK= 0.13497E+02 SP= -.13E+02 SK= 0.19E-01
Information: wavefunction orthogonal band 709 0.8876
Information: wavefunction orthogonal band 716 0.8914
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107639206273E+04 0.10873E+00 -0.11324E+00 3343 0.110E+00 0.304E-01
RMM: 2 -0.107639751085E+04 -0.54481E-02 -0.73785E-02 4073 0.297E-01 0.239E-01
RMM: 3 -0.107639845257E+04 -0.94172E-03 -0.15881E-02 4088 0.105E-01 0.165E-01
RMM: 4 -0.107639873602E+04 -0.28345E-03 -0.54082E-03 3506 0.492E-02 0.859E-02
RMM: 5 -0.107639870138E+04 0.34634E-04 -0.27337E-03 2962 0.259E-02 0.358E-02
RMM: 6 -0.107639883092E+04 -0.12954E-03 -0.16806E-03 2281 0.154E-02 0.173E-02
RMM: 7 -0.107639899918E+04 -0.16826E-03 -0.17792E-03 2103 0.136E-02 0.791E-03
RMM: 8 -0.107639913598E+04 -0.13680E-03 -0.14240E-03 1894 0.972E-03 0.536E-03
RMM: 9 -0.107639928307E+04 -0.14708E-03 -0.15017E-03 1763 0.959E-03 0.274E-03
RMM: 10 -0.107639941404E+04 -0.13097E-03 -0.13779E-03 2138 0.140E-02 0.146E-03
RMM: 11 -0.107639955131E+04 -0.13728E-03 -0.14287E-03 1883 0.119E-02 0.165E-03
RMM: 12 -0.107639967083E+04 -0.11952E-03 -0.12525E-03 1762 0.126E-02 0.233E-03
RMM: 13 -0.107639979753E+04 -0.12669E-03 -0.13429E-03 1595 0.149E-02 0.286E-03
RMM: 14 -0.107639991291E+04 -0.11538E-03 -0.12330E-03 1571 0.157E-02 0.339E-03
RMM: 15 -0.107640003188E+04 -0.11897E-03 -0.12618E-03 1498 0.147E-02 0.401E-03
RMM: 16 -0.107640014046E+04 -0.10858E-03 -0.11596E-03 1485 0.149E-02 0.463E-03
RMM: 17 -0.107640025170E+04 -0.11124E-03 -0.11887E-03 1503 0.150E-02 0.530E-03
RMM: 18 -0.107640035521E+04 -0.10351E-03 -0.11069E-03 1477 0.152E-02 0.578E-03
RMM: 19 -0.107640045995E+04 -0.10474E-03 -0.11264E-03 1505 0.155E-02 0.634E-03
RMM: 20 -0.107640055896E+04 -0.99011E-04 -0.10648E-03 1492 0.151E-02 0.696E-03
RMM: 21 -0.107640065597E+04 -0.97009E-04 -0.10435E-03 1441 0.146E-02 0.753E-03
RMM: 22 -0.107640074919E+04 -0.93223E-04 -0.10092E-03 1502 0.158E-02 0.811E-03
RMM: 23 -0.107640084332E+04 -0.94125E-04 -0.10226E-03 1510 0.163E-02 0.869E-03
RMM: 24 -0.107640093082E+04 -0.87498E-04 -0.95351E-04 1474 0.156E-02
629 T= 664. E= -.10764613E+04 F= -.10764009E+04 E0= -.10763649E+04 EK= 0.13302E+02 SP= -.13E+02 SK= 0.14E-01
Information: wavefunction orthogonal band 655 0.8969
Information: wavefunction orthogonal band 710 0.8994
Information: wavefunction orthogonal band 712 0.8982
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107649534199E+04 -0.94499E-01 -0.90549E-01 3390 0.978E-01 0.271E-01
RMM: 2 -0.107649967354E+04 -0.43316E-02 -0.60211E-02 4092 0.270E-01 0.209E-01
RMM: 3 -0.107650043937E+04 -0.76583E-03 -0.12862E-02 4032 0.968E-02 0.158E-01
RMM: 4 -0.107650051289E+04 -0.73522E-04 -0.44425E-03 3403 0.454E-02 0.702E-02
RMM: 5 -0.107650065072E+04 -0.13782E-03 -0.24017E-03 3028 0.253E-02 0.312E-02
RMM: 6 -0.107650078665E+04 -0.13593E-03 -0.16622E-03 2196 0.148E-02 0.201E-02
RMM: 7 -0.107650093066E+04 -0.14402E-03 -0.15908E-03 2170 0.136E-02 0.940E-03
RMM: 8 -0.107650106883E+04 -0.13816E-03 -0.14239E-03 1851 0.956E-03 0.487E-03
RMM: 9 -0.107650120417E+04 -0.13534E-03 -0.13825E-03 1800 0.105E-02 0.261E-03
RMM: 10 -0.107650134015E+04 -0.13598E-03 -0.14248E-03 2131 0.152E-02 0.170E-03
RMM: 11 -0.107650147224E+04 -0.13210E-03 -0.13777E-03 1881 0.123E-02 0.173E-03
RMM: 12 -0.107650159714E+04 -0.12490E-03 -0.13011E-03 1750 0.121E-02 0.231E-03
RMM: 13 -0.107650172226E+04 -0.12512E-03 -0.13268E-03 1673 0.153E-02 0.295E-03
RMM: 14 -0.107650184618E+04 -0.12392E-03 -0.13107E-03 1577 0.155E-02 0.354E-03
RMM: 15 -0.107650197010E+04 -0.12392E-03 -0.13064E-03 1558 0.149E-02 0.421E-03
RMM: 16 -0.107650208923E+04 -0.11912E-03 -0.12518E-03 1438 0.137E-02 0.479E-03
RMM: 17 -0.107650220727E+04 -0.11804E-03 -0.12460E-03 1492 0.143E-02 0.546E-03
RMM: 18 -0.107650232265E+04 -0.11538E-03 -0.12197E-03 1466 0.149E-02 0.612E-03
RMM: 19 -0.107650243852E+04 -0.11587E-03 -0.12324E-03 1516 0.157E-02 0.673E-03
RMM: 20 -0.107650255190E+04 -0.11338E-03 -0.12046E-03 1465 0.151E-02 0.735E-03
RMM: 21 -0.107650266321E+04 -0.11130E-03 -0.11869E-03 1488 0.152E-02 0.797E-03
RMM: 22 -0.107650277411E+04 -0.11090E-03 -0.11813E-03 1476 0.155E-02 0.860E-03
RMM: 23 -0.107650288258E+04 -0.10847E-03 -0.11563E-03 1473 0.154E-02 0.922E-03
RMM: 24 -0.107650299137E+04 -0.10878E-03 -0.11653E-03 1494 0.161E-02 0.983E-03
RMM: 25 -0.107650309816E+04 -0.10679E-03 -0.11364E-03 1459 0.151E-02 0.105E-02
RMM: 26 -0.107650320255E+04 -0.10439E-03 -0.11127E-03 1437 0.149E-02 0.110E-02
RMM: 27 -0.107650330764E+04 -0.10508E-03 -0.11252E-03 1501 0.161E-02 0.117E-02
RMM: 28 -0.107650341068E+04 -0.10304E-03 -0.10993E-03 1453 0.153E-02 0.123E-02
RMM: 29 -0.107650351315E+04 -0.10247E-03 -0.11007E-03 1473 0.159E-02 0.128E-02
RMM: 30 -0.107650361345E+04 -0.10030E-03 -0.10714E-03 1432 0.151E-02 0.134E-02
RMM: 31 -0.107650371394E+04 -0.10048E-03 -0.10790E-03 1459 0.160E-02 0.140E-02
RMM: 32 -0.107650381312E+04 -0.99183E-04 -0.10660E-03 1456 0.156E-02 0.146E-02
RMM: 33 -0.107650391061E+04 -0.97494E-04 -0.10430E-03 1412 0.151E-02 0.152E-02
RMM: 34 -0.107650400813E+04 -0.97522E-04 -0.10476E-03 1443 0.157E-02 0.157E-02
RMM: 35 -0.107650410416E+04 -0.96030E-04 -0.10294E-03 1425 0.149E-02 0.163E-02
RMM: 36 -0.107650419967E+04 -0.95500E-04 -0.10231E-03 1455 0.153E-02 0.169E-02
RMM: 37 -0.107650429359E+04 -0.93923E-04 -0.10104E-03 1408 0.150E-02 0.174E-02
RMM: 38 -0.107650438710E+04 -0.93516E-04 -0.10032E-03 1421 0.152E-02 0.180E-02
RMM: 39 -0.107650448026E+04 -0.93154E-04 -0.10019E-03 1401 0.150E-02 0.186E-02
RMM: 40 -0.107650457173E+04 -0.91477E-04 -0.97803E-04 1389 0.143E-02
630 T= 664. E= -.10764776E+04 F= -.10765046E+04 E0= -.10764696E+04 EK= 0.13307E+02 SP= -.13E+02 SK= 0.88E-02
Information: wavefunction orthogonal band 667 0.8998
Information: wavefunction orthogonal band 670 0.8974
Information: wavefunction orthogonal band 672 0.8964
Information: wavefunction orthogonal band 674 0.8980
Information: wavefunction orthogonal band 675 0.8981
Information: wavefunction orthogonal band 678 0.8996
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107652639049E+04 -0.21910E-01 -0.86112E-01 3355 0.965E-01 0.266E-01
RMM: 2 -0.107653092954E+04 -0.45391E-02 -0.59967E-02 4073 0.266E-01 0.203E-01
RMM: 3 -0.107653182064E+04 -0.89110E-03 -0.12689E-02 4001 0.941E-02 0.146E-01
RMM: 4 -0.107653205161E+04 -0.23097E-03 -0.40865E-03 3428 0.438E-02 0.722E-02
RMM: 5 -0.107653209272E+04 -0.41112E-04 -0.22741E-03 2985 0.252E-02 0.292E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 6 -0.107653220801E+04 -0.11529E-03 -0.14517E-03 2112 0.144E-02 0.185E-02
RMM: 7 -0.107653234072E+04 -0.13272E-03 -0.14497E-03 2108 0.131E-02 0.936E-03
RMM: 8 -0.107653246828E+04 -0.12755E-03 -0.13045E-03 1882 0.963E-03 0.453E-03
RMM: 9 -0.107653259484E+04 -0.12656E-03 -0.12874E-03 1763 0.951E-03 0.270E-03
RMM: 10 -0.107653272008E+04 -0.12524E-03 -0.12929E-03 1935 0.127E-02 0.157E-03
RMM: 11 -0.107653284582E+04 -0.12575E-03 -0.13159E-03 1972 0.132E-02 0.168E-03
RMM: 12 -0.107653296598E+04 -0.12016E-03 -0.12459E-03 1737 0.121E-02 0.186E-03
RMM: 13 -0.107653308761E+04 -0.12163E-03 -0.12923E-03 1664 0.155E-02 0.294E-03
RMM: 14 -0.107653320817E+04 -0.12055E-03 -0.12734E-03 1520 0.155E-02 0.314E-03
RMM: 15 -0.107653333294E+04 -0.12478E-03 -0.13245E-03 1622 0.165E-02 0.369E-03
RMM: 16 -0.107653345255E+04 -0.11961E-03 -0.12560E-03 1421 0.131E-02 0.425E-03
RMM: 17 -0.107653357227E+04 -0.11971E-03 -0.12558E-03 1430 0.137E-02 0.502E-03
RMM: 18 -0.107653369148E+04 -0.11921E-03 -0.12588E-03 1471 0.148E-02 0.561E-03
RMM: 19 -0.107653381035E+04 -0.11887E-03 -0.12577E-03 1498 0.149E-02 0.626E-03
RMM: 20 -0.107653392827E+04 -0.11792E-03 -0.12422E-03 1424 0.146E-02 0.692E-03
RMM: 21 -0.107653404701E+04 -0.11874E-03 -0.12589E-03 1513 0.154E-02 0.761E-03
RMM: 22 -0.107653416460E+04 -0.11759E-03 -0.12412E-03 1453 0.145E-02 0.828E-03
RMM: 23 -0.107653428097E+04 -0.11637E-03 -0.12308E-03 1438 0.147E-02 0.901E-03
RMM: 24 -0.107653439668E+04 -0.11571E-03 -0.12254E-03 1455 0.154E-02 0.974E-03
RMM: 25 -0.107653451318E+04 -0.11650E-03 -0.12406E-03 1468 0.163E-02 0.105E-02
RMM: 26 -0.107653462842E+04 -0.11524E-03 -0.12198E-03 1442 0.155E-02 0.112E-02
RMM: 27 -0.107653474431E+04 -0.11589E-03 -0.12312E-03 1478 0.158E-02 0.119E-02
RMM: 28 -0.107653485840E+04 -0.11409E-03 -0.12067E-03 1435 0.150E-02 0.127E-02
RMM: 29 -0.107653497263E+04 -0.11423E-03 -0.12105E-03 1454 0.155E-02 0.134E-02
RMM: 30 -0.107653508702E+04 -0.11439E-03 -0.12149E-03 1472 0.156E-02 0.141E-02
RMM: 31 -0.107653519895E+04 -0.11192E-03 -0.11874E-03 1412 0.150E-02 0.149E-02
RMM: 32 -0.107653531246E+04 -0.11351E-03 -0.12072E-03 1460 0.160E-02 0.156E-02
RMM: 33 -0.107653542456E+04 -0.11211E-03 -0.11894E-03 1440 0.154E-02 0.163E-02
RMM: 34 -0.107653553675E+04 -0.11219E-03 -0.11963E-03 1464 0.156E-02 0.171E-02
RMM: 35 -0.107653564688E+04 -0.11012E-03 -0.11693E-03 1412 0.151E-02 0.178E-02
RMM: 36 -0.107653575644E+04 -0.10956E-03 -0.11665E-03 1433 0.156E-02 0.186E-02
RMM: 37 -0.107653586692E+04 -0.11048E-03 -0.11801E-03 1450 0.161E-02 0.193E-02
RMM: 38 -0.107653597602E+04 -0.10910E-03 -0.11573E-03 1413 0.151E-02 0.201E-02
RMM: 39 -0.107653608502E+04 -0.10900E-03 -0.11575E-03 1419 0.151E-02 0.208E-02
RMM: 40 -0.107653619245E+04 -0.10743E-03 -0.11414E-03 1393 0.149E-02 0.216E-02
RMM: 41 -0.107653629972E+04 -0.10727E-03 -0.11409E-03 1381 0.151E-02 0.223E-02
RMM: 42 -0.107653640674E+04 -0.10702E-03 -0.11411E-03 1428 0.153E-02 0.231E-02
RMM: 43 -0.107653651264E+04 -0.10590E-03 -0.11289E-03 1412 0.148E-02 0.238E-02
RMM: 44 -0.107653661743E+04 -0.10479E-03 -0.11081E-03 1358 0.143E-02 0.245E-02
RMM: 45 -0.107653672245E+04 -0.10503E-03 -0.11174E-03 1390 0.151E-02 0.253E-02
RMM: 46 -0.107653682571E+04 -0.10326E-03 -0.10999E-03 1391 0.149E-02 0.260E-02
RMM: 47 -0.107653692874E+04 -0.10303E-03 -0.10993E-03 1403 0.150E-02 0.267E-02
RMM: 48 -0.107653703172E+04 -0.10298E-03 -0.10984E-03 1398 0.151E-02 0.274E-02
RMM: 49 -0.107653713243E+04 -0.10071E-03 -0.10753E-03 1367 0.149E-02 0.282E-02
RMM: 50 -0.107653723324E+04 -0.10081E-03 -0.10775E-03 1405 0.150E-02 0.289E-02
RMM: 51 -0.107653733285E+04 -0.99614E-04 -0.10601E-03 1369 0.144E-02 0.295E-02
RMM: 52 -0.107653743186E+04 -0.99014E-04 -0.10578E-03 1371 0.147E-02 0.302E-02
RMM: 53 -0.107653752927E+04 -0.97408E-04 -0.10417E-03 1372 0.146E-02 0.309E-02
RMM: 54 -0.107653762673E+04 -0.97460E-04 -0.10423E-03 1385 0.147E-02 0.315E-02
RMM: 55 -0.107653772260E+04 -0.95871E-04 -0.10269E-03 1392 0.145E-02 0.322E-02
RMM: 56 -0.107653781731E+04 -0.94703E-04 -0.10127E-03 1341 0.145E-02 0.329E-02
RMM: 57 -0.107653791356E+04 -0.96256E-04 -0.10089E-03 1366 0.150E-02 0.340E-02
RMM: 58 -0.107653800888E+04 -0.95316E-04 -0.10207E-03 1420 0.156E-02 0.348E-02
RMM: 59 -0.107653810071E+04 -0.91828E-04 -0.98454E-04 1357 0.144E-02
631 T= 661. E= -.10765005E+04 F= -.10765381E+04 E0= -.10765023E+04 EK= 0.13253E+02 SP= -.13E+02 SK= 0.49E-02
Information: wavefunction orthogonal band 656 0.8670
Information: wavefunction orthogonal band 657 0.8800
Information: wavefunction orthogonal band 658 0.8767
Information: wavefunction orthogonal band 659 0.8818
Information: wavefunction orthogonal band 660 0.8671
Information: wavefunction orthogonal band 661 0.8778
Information: wavefunction orthogonal band 662 0.8896
Information: wavefunction orthogonal band 663 0.8927
Information: wavefunction orthogonal band 679 0.8997
Information: wavefunction orthogonal band 684 0.8915
Information: wavefunction orthogonal band 689 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107623466045E+04 0.30335E+00 -0.10419E+00 3327 0.107E+00 0.293E-01
RMM: 2 -0.107624005929E+04 -0.53988E-02 -0.75688E-02 4109 0.304E-01 0.213E-01
RMM: 3 -0.107624122009E+04 -0.11608E-02 -0.16173E-02 4138 0.108E-01 0.171E-01
RMM: 4 -0.107624131516E+04 -0.95072E-04 -0.43733E-03 3661 0.471E-02 0.105E-01
RMM: 5 -0.107624138023E+04 -0.65070E-04 -0.23696E-03 3096 0.280E-02 0.289E-02
RMM: 6 -0.107624149452E+04 -0.11429E-03 -0.13815E-03 2451 0.161E-02 0.210E-02
RMM: 7 -0.107624158804E+04 -0.93521E-04 -0.11496E-03 1986 0.103E-02 0.129E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **
RMM: 8 -0.107624169152E+04 -0.10347E-03 -0.11007E-03 2093 0.112E-02 0.626E-03
RMM: 9 -0.107624178796E+04 -0.96441E-04 -0.10010E-03 1812 0.899E-03 0.370E-03
RMM: 10 -0.107624187365E+04 -0.85692E-04 -0.88843E-04 1832 0.100E-02
632 T= 645. E= -.10764869E+04 F= -.10762419E+04 E0= -.10762057E+04 EK= 0.12925E+02 SP= -.13E+02 SK= 0.16E-02
Information: wavefunction orthogonal band 660 0.8950
Information: wavefunction orthogonal band 667 0.8956
Information: wavefunction orthogonal band 669 0.8977
Information: wavefunction orthogonal band 670 0.8912
Information: wavefunction orthogonal band 672 0.8907
Information: wavefunction orthogonal band 673 0.8940
Information: wavefunction orthogonal band 674 0.8913
Information: wavefunction orthogonal band 675 0.8958
Information: wavefunction orthogonal band 676 0.8871
Information: wavefunction orthogonal band 677 0.8837
Information: wavefunction orthogonal band 678 0.8964
Information: wavefunction orthogonal band 680 0.8923
Information: wavefunction orthogonal band 690 0.8925
Information: wavefunction orthogonal band 692 0.8901
Information: wavefunction orthogonal band 695 0.8760
Information: wavefunction orthogonal band 696 0.8952
Information: wavefunction orthogonal band 700 0.8931
Information: wavefunction orthogonal band 654 0.8797
Information: wavefunction orthogonal band 655 0.8790
Information: wavefunction orthogonal band 656 0.8892
Information: wavefunction orthogonal band 657 0.8867
Information: wavefunction orthogonal band 658 0.8891
Information: wavefunction orthogonal band 659 0.8904
Information: wavefunction orthogonal band 660 0.8915
Information: wavefunction orthogonal band 661 0.8900
Information: wavefunction orthogonal band 662 0.8994
Information: wavefunction orthogonal band 663 0.8968
Information: wavefunction orthogonal band 664 0.8924
Information: wavefunction orthogonal band 665 0.8939
Information: wavefunction orthogonal band 666 0.8997
Information: wavefunction orthogonal band 667 0.8970
Information: wavefunction orthogonal band 669 0.8991
Information: wavefunction orthogonal band 672 0.9000
Information: wavefunction orthogonal band 676 0.8955
Information: wavefunction orthogonal band 686 0.8949
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107585910854E+04 0.38268E+00 -0.13771E+00 3341 0.121E+00 0.385E-01
RMM: 2 -0.107586433240E+04 -0.52239E-02 -0.99225E-02 4125 0.355E-01 0.265E-01
RMM: 3 -0.107586549269E+04 -0.11603E-02 -0.22592E-02 4306 0.131E-01 0.187E-01
RMM: 4 -0.107586574137E+04 -0.24868E-03 -0.78149E-03 3840 0.595E-02 0.113E-01
RMM: 5 -0.107586579125E+04 -0.49887E-04 -0.35132E-03 3185 0.293E-02 0.481E-02
RMM: 6 -0.107586602358E+04 -0.23232E-03 -0.26221E-03 2572 0.178E-02 0.232E-02
RMM: 7 -0.107586623744E+04 -0.21386E-03 -0.22973E-03 2044 0.119E-02 0.132E-02
RMM: 8 -0.107586644583E+04 -0.20839E-03 -0.21192E-03 2110 0.119E-02 0.609E-03
RMM: 9 -0.107586665629E+04 -0.21046E-03 -0.21026E-03 1901 0.100E-02 0.367E-03
RMM: 10 -0.107586685176E+04 -0.19547E-03 -0.19610E-03 1897 0.106E-02 0.219E-03
RMM: 11 -0.107586704465E+04 -0.19289E-03 -0.19557E-03 1965 0.119E-02 0.162E-03
RMM: 12 -0.107586722266E+04 -0.17802E-03 -0.18165E-03 1713 0.111E-02 0.172E-03
RMM: 13 -0.107586739743E+04 -0.17476E-03 -0.18077E-03 1543 0.126E-02 0.280E-03
RMM: 14 -0.107586756587E+04 -0.16845E-03 -0.17596E-03 1585 0.153E-02 0.379E-03
RMM: 15 -0.107586773131E+04 -0.16544E-03 -0.17309E-03 1511 0.146E-02 0.484E-03
RMM: 16 -0.107586789103E+04 -0.15972E-03 -0.16723E-03 1557 0.152E-02 0.561E-03
RMM: 17 -0.107586804434E+04 -0.15331E-03 -0.16135E-03 1460 0.146E-02 0.645E-03
RMM: 18 -0.107586819361E+04 -0.14927E-03 -0.15708E-03 1527 0.160E-02 0.719E-03
RMM: 19 -0.107586834004E+04 -0.14644E-03 -0.15350E-03 1508 0.147E-02 0.801E-03
RMM: 20 -0.107586847926E+04 -0.13922E-03 -0.14608E-03 1477 0.145E-02 0.883E-03
RMM: 21 -0.107586861732E+04 -0.13806E-03 -0.14541E-03 1528 0.155E-02 0.965E-03
RMM: 22 -0.107586874745E+04 -0.13014E-03 -0.13740E-03 1441 0.149E-02 0.105E-02
RMM: 23 -0.107586887669E+04 -0.12923E-03 -0.13728E-03 1523 0.163E-02 0.112E-02
RMM: 24 -0.107586900147E+04 -0.12478E-03 -0.13219E-03 1524 0.160E-02 0.120E-02
RMM: 25 -0.107586912321E+04 -0.12174E-03 -0.12943E-03 1479 0.153E-02 0.127E-02
RMM: 26 -0.107586923866E+04 -0.11545E-03 -0.12343E-03 1467 0.156E-02 0.134E-02
RMM: 27 -0.107586935259E+04 -0.11392E-03 -0.12201E-03 1505 0.163E-02 0.141E-02
RMM: 28 -0.107586946243E+04 -0.10985E-03 -0.11789E-03 1504 0.163E-02 0.148E-02
RMM: 29 -0.107586956942E+04 -0.10698E-03 -0.11456E-03 1505 0.159E-02 0.155E-02
RMM: 30 -0.107586967330E+04 -0.10389E-03 -0.11140E-03 1514 0.161E-02 0.161E-02
RMM: 31 -0.107586977381E+04 -0.10050E-03 -0.10795E-03 1470 0.155E-02 0.168E-02
RMM: 32 -0.107586987093E+04 -0.97122E-04 -0.10496E-03 1474 0.159E-02 0.174E-02
RMM: 33 -0.107586996489E+04 -0.93964E-04 -0.10171E-03 1472 0.159E-02 0.180E-02
RMM: 34 -0.107587005626E+04 -0.91371E-04 -0.99086E-04 1474 0.157E-02
633 T= 628. E= -.10764491E+04 F= -.10758701E+04 E0= -.10758345E+04 EK= 0.12573E+02 SP= -.13E+02 SK= 0.98E-06
Information: wavefunction orthogonal band 656 0.8732
Information: wavefunction orthogonal band 657 0.8813
Information: wavefunction orthogonal band 658 0.8911
Information: wavefunction orthogonal band 659 0.8973
Information: wavefunction orthogonal band 662 0.8879
Information: wavefunction orthogonal band 654 0.8901
Information: wavefunction orthogonal band 655 0.8980
Information: wavefunction orthogonal band 656 0.8680
Information: wavefunction orthogonal band 657 0.8843
Information: wavefunction orthogonal band 658 0.8966
Information: wavefunction orthogonal band 659 0.8669
Information: wavefunction orthogonal band 660 0.8805
Information: wavefunction orthogonal band 661 0.8998
Information: wavefunction orthogonal band 664 0.8985
Information: wavefunction orthogonal band 666 0.8880
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107592368846E+04 -0.53724E-01 -0.13562E+00 3361 0.117E+00 0.400E-01
RMM: 2 -0.107592849130E+04 -0.48028E-02 -0.86414E-02 4116 0.326E-01 0.291E-01
RMM: 3 -0.107592912017E+04 -0.62887E-03 -0.19594E-02 4249 0.122E-01 0.159E-01
RMM: 4 -0.107592952453E+04 -0.40436E-03 -0.62660E-03 3738 0.580E-02 0.847E-02
RMM: 5 -0.107592943856E+04 0.85971E-04 -0.22289E-03 2999 0.263E-02 0.500E-02
RMM: 6 -0.107592955211E+04 -0.11355E-03 -0.16982E-03 2681 0.183E-02 0.150E-02
RMM: 7 -0.107592968384E+04 -0.13173E-03 -0.13694E-03 2015 0.119E-02 0.973E-03
RMM: 8 -0.107592980343E+04 -0.11959E-03 -0.12452E-03 1954 0.113E-02 0.713E-03
RMM: 9 -0.107592993067E+04 -0.12723E-03 -0.13243E-03 2122 0.142E-02 0.346E-03
RMM: 10 -0.107593004919E+04 -0.11853E-03 -0.12166E-03 1914 0.109E-02 0.214E-03
RMM: 11 -0.107593016760E+04 -0.11841E-03 -0.12234E-03 1947 0.112E-02 0.189E-03
RMM: 12 -0.107593028084E+04 -0.11324E-03 -0.11842E-03 1876 0.119E-02 0.198E-03
RMM: 13 -0.107593039167E+04 -0.11083E-03 -0.11619E-03 1609 0.124E-02 0.204E-03
RMM: 14 -0.107593050297E+04 -0.11130E-03 -0.11935E-03 1677 0.156E-02 0.300E-03
RMM: 15 -0.107593061291E+04 -0.10994E-03 -0.11637E-03 1560 0.143E-02 0.328E-03
RMM: 16 -0.107593072017E+04 -0.10726E-03 -0.11406E-03 1559 0.145E-02 0.373E-03
RMM: 17 -0.107593082663E+04 -0.10645E-03 -0.11354E-03 1596 0.157E-02 0.389E-03
RMM: 18 -0.107593093269E+04 -0.10606E-03 -0.11404E-03 1666 0.162E-02 0.367E-03
RMM: 19 -0.107593103665E+04 -0.10396E-03 -0.11191E-03 1582 0.151E-02 0.326E-03
RMM: 20 -0.107593113795E+04 -0.10130E-03 -0.10846E-03 1503 0.148E-02 0.382E-03
RMM: 21 -0.107593123918E+04 -0.10123E-03 -0.10818E-03 1512 0.155E-02 0.449E-03
RMM: 22 -0.107593133902E+04 -0.99834E-04 -0.10716E-03 1517 0.151E-02 0.510E-03
RMM: 23 -0.107593143739E+04 -0.98372E-04 -0.10455E-03 1462 0.145E-02 0.576E-03
RMM: 24 -0.107593153482E+04 -0.97435E-04 -0.10452E-03 1496 0.154E-02 0.646E-03
RMM: 25 -0.107593163115E+04 -0.96328E-04 -0.10371E-03 1478 0.153E-02 0.710E-03
RMM: 26 -0.107593172633E+04 -0.95180E-04 -0.10259E-03 1490 0.151E-02 0.777E-03
RMM: 27 -0.107593181906E+04 -0.92729E-04 -0.10005E-03 1473 0.153E-02 0.844E-03
RMM: 28 -0.107593191218E+04 -0.93123E-04 -0.10094E-03 1493 0.162E-02 0.910E-03
RMM: 29 -0.107593200326E+04 -0.91082E-04 -0.98685E-04 1480 0.156E-02
634 T= 631. E= -.10764506E+04 F= -.10759320E+04 E0= -.10758971E+04 EK= 0.12650E+02 SP= -.13E+02 SK= 0.18E-02
Information: wavefunction orthogonal band 656 0.8815
Information: wavefunction orthogonal band 767 0.8940
Information: wavefunction orthogonal band 768 0.8863
Information: wavefunction orthogonal band 769 0.8668
Information: wavefunction orthogonal band 770 0.8253
Information: wavefunction orthogonal band 773 0.8877
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107636954066E+04 -0.43763E+00 -0.10631E+00 3379 0.102E+00 0.349E-01
RMM: 2 -0.107637397142E+04 -0.44308E-02 -0.72230E-02 4073 0.284E-01 0.254E-01
RMM: 3 -0.107637477255E+04 -0.80113E-03 -0.16453E-02 4100 0.105E-01 0.154E-01
RMM: 4 -0.107637519079E+04 -0.41824E-03 -0.61449E-03 3570 0.505E-02 0.772E-02
RMM: 5 -0.107637525832E+04 -0.67531E-04 -0.30047E-03 2944 0.254E-02 0.425E-02
RMM: 6 -0.107637545793E+04 -0.19961E-03 -0.23771E-03 2411 0.166E-02 0.178E-02
RMM: 7 -0.107637566600E+04 -0.20806E-03 -0.21505E-03 2134 0.135E-02 0.895E-03
RMM: 8 -0.107637586182E+04 -0.19582E-03 -0.20015E-03 1982 0.104E-02 0.610E-03
RMM: 9 -0.107637605154E+04 -0.18972E-03 -0.19323E-03 1904 0.114E-02 0.369E-03
RMM: 10 -0.107637623708E+04 -0.18555E-03 -0.19127E-03 2162 0.145E-02 0.201E-03
RMM: 11 -0.107637641387E+04 -0.17679E-03 -0.18213E-03 1869 0.122E-02 0.175E-03
RMM: 12 -0.107637658403E+04 -0.17015E-03 -0.17638E-03 1899 0.132E-02 0.204E-03
RMM: 13 -0.107637674683E+04 -0.16280E-03 -0.16869E-03 1528 0.132E-02 0.323E-03
RMM: 14 -0.107637690764E+04 -0.16081E-03 -0.16838E-03 1662 0.163E-02 0.309E-03
RMM: 15 -0.107637706448E+04 -0.15684E-03 -0.16523E-03 1677 0.158E-02 0.314E-03
RMM: 16 -0.107637721386E+04 -0.14939E-03 -0.15542E-03 1528 0.138E-02 0.318E-03
RMM: 17 -0.107637736082E+04 -0.14695E-03 -0.15467E-03 1623 0.158E-02 0.337E-03
RMM: 18 -0.107637750208E+04 -0.14126E-03 -0.14884E-03 1564 0.152E-02 0.368E-03
RMM: 19 -0.107637764082E+04 -0.13875E-03 -0.14656E-03 1565 0.157E-02 0.438E-03
RMM: 20 -0.107637777567E+04 -0.13485E-03 -0.14218E-03 1578 0.152E-02 0.497E-03
RMM: 21 -0.107637790518E+04 -0.12951E-03 -0.13587E-03 1469 0.140E-02 0.564E-03
RMM: 22 -0.107637803222E+04 -0.12705E-03 -0.13432E-03 1514 0.155E-02 0.636E-03
RMM: 23 -0.107637815599E+04 -0.12377E-03 -0.13106E-03 1517 0.153E-02 0.707E-03
RMM: 24 -0.107637827601E+04 -0.12002E-03 -0.12740E-03 1489 0.149E-02 0.780E-03
RMM: 25 -0.107637839231E+04 -0.11630E-03 -0.12364E-03 1473 0.153E-02 0.846E-03
RMM: 26 -0.107637850693E+04 -0.11462E-03 -0.12266E-03 1526 0.165E-02 0.915E-03
RMM: 27 -0.107637861846E+04 -0.11153E-03 -0.11975E-03 1510 0.161E-02 0.980E-03
RMM: 28 -0.107637872632E+04 -0.10786E-03 -0.11526E-03 1470 0.157E-02 0.105E-02
RMM: 29 -0.107637883267E+04 -0.10635E-03 -0.11457E-03 1517 0.168E-02 0.111E-02
RMM: 30 -0.107637893601E+04 -0.10335E-03 -0.11118E-03 1500 0.161E-02 0.118E-02
RMM: 31 -0.107637903652E+04 -0.10050E-03 -0.10788E-03 1463 0.158E-02 0.124E-02
RMM: 32 -0.107637913465E+04 -0.98132E-04 -0.10588E-03 1487 0.162E-02 0.130E-02
RMM: 33 -0.107637923222E+04 -0.97573E-04 -0.10559E-03 1516 0.163E-02 0.136E-02
RMM: 34 -0.107637932506E+04 -0.92837E-04 -0.10014E-03 1433 0.152E-02 0.142E-02
RMM: 35 -0.107637941640E+04 -0.91346E-04 -0.99614E-04 1503 0.163E-02
635 T= 654. E= -.10764947E+04 F= -.10763794E+04 E0= -.10763447E+04 EK= 0.13102E+02 SP= -.13E+02 SK= 0.61E-02
Information: wavefunction orthogonal band 760 0.8844
Information: wavefunction orthogonal band 763 0.8876
Information: wavefunction orthogonal band 766 0.8974
Information: wavefunction orthogonal band 767 0.8958
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107661961086E+04 -0.24029E+00 -0.10734E+00 3344 0.104E+00 0.305E-01
RMM: 2 -0.107662529932E+04 -0.56885E-02 -0.74168E-02 4049 0.291E-01 0.241E-01
RMM: 3 -0.107662608399E+04 -0.78467E-03 -0.14616E-02 3956 0.102E-01 0.160E-01
RMM: 4 -0.107662631466E+04 -0.23067E-03 -0.51024E-03 3309 0.504E-02 0.522E-02
RMM: 5 -0.107662642470E+04 -0.11004E-03 -0.24816E-03 3214 0.273E-02 0.389E-02
RMM: 6 -0.107662652833E+04 -0.10363E-03 -0.16004E-03 2225 0.153E-02 0.233E-02
RMM: 7 -0.107662667300E+04 -0.14467E-03 -0.15470E-03 2228 0.138E-02 0.948E-03
RMM: 8 -0.107662680048E+04 -0.12748E-03 -0.13349E-03 1784 0.873E-03 0.594E-03
RMM: 9 -0.107662692105E+04 -0.12057E-03 -0.12465E-03 1731 0.929E-03 0.514E-03
RMM: 10 -0.107662704374E+04 -0.12270E-03 -0.12953E-03 2125 0.145E-02 0.441E-03
RMM: 11 -0.107662715908E+04 -0.11533E-03 -0.12175E-03 1850 0.113E-02 0.261E-03
RMM: 12 -0.107662726909E+04 -0.11002E-03 -0.11500E-03 1745 0.112E-02 0.182E-03
RMM: 13 -0.107662737522E+04 -0.10613E-03 -0.11374E-03 1605 0.140E-02 0.213E-03
RMM: 14 -0.107662747962E+04 -0.10440E-03 -0.11314E-03 1574 0.160E-02 0.285E-03
RMM: 15 -0.107662758179E+04 -0.10217E-03 -0.11012E-03 1632 0.154E-02 0.299E-03
RMM: 16 -0.107662767839E+04 -0.96603E-04 -0.10232E-03 1462 0.136E-02 0.368E-03
RMM: 17 -0.107662777079E+04 -0.92394E-04 -0.99664E-04 1479 0.155E-02
636 T= 669. E= -.10765072E+04 F= -.10766278E+04 E0= -.10765934E+04 EK= 0.13411E+02 SP= -.13E+02 SK= 0.11E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107648397505E+04 0.14370E+00 -0.13733E+00 3338 0.118E+00 0.367E-01
RMM: 2 -0.107649056851E+04 -0.65935E-02 -0.95347E-02 4119 0.335E-01 0.283E-01
RMM: 3 -0.107649123112E+04 -0.66261E-03 -0.19059E-02 4088 0.116E-01 0.173E-01
RMM: 4 -0.107649158184E+04 -0.35071E-03 -0.67780E-03 3523 0.572E-02 0.772E-02
RMM: 5 -0.107649156040E+04 0.21433E-04 -0.28383E-03 3219 0.285E-02 0.514E-02
RMM: 6 -0.107649168345E+04 -0.12305E-03 -0.18998E-03 2494 0.165E-02 0.256E-02
RMM: 7 -0.107649184433E+04 -0.16088E-03 -0.16786E-03 2202 0.124E-02 0.124E-02
RMM: 8 -0.107649198234E+04 -0.13801E-03 -0.14961E-03 1902 0.943E-03 0.706E-03
RMM: 9 -0.107649212051E+04 -0.13818E-03 -0.14268E-03 1846 0.115E-02 0.493E-03
RMM: 10 -0.107649226224E+04 -0.14173E-03 -0.15077E-03 2272 0.168E-02 0.289E-03
RMM: 11 -0.107649239273E+04 -0.13049E-03 -0.13463E-03 1813 0.101E-02 0.217E-03
RMM: 12 -0.107649251854E+04 -0.12581E-03 -0.13153E-03 1844 0.128E-02 0.271E-03
RMM: 13 -0.107649263809E+04 -0.11954E-03 -0.12505E-03 1511 0.137E-02 0.368E-03
RMM: 14 -0.107649276109E+04 -0.12300E-03 -0.13182E-03 1715 0.181E-02 0.442E-03
RMM: 15 -0.107649287660E+04 -0.11551E-03 -0.12194E-03 1482 0.132E-02 0.506E-03
RMM: 16 -0.107649298794E+04 -0.11134E-03 -0.11739E-03 1509 0.142E-02 0.608E-03
RMM: 17 -0.107649309544E+04 -0.10750E-03 -0.11574E-03 1537 0.160E-02 0.651E-03
RMM: 18 -0.107649320099E+04 -0.10556E-03 -0.11363E-03 1559 0.168E-02 0.730E-03
RMM: 19 -0.107649330491E+04 -0.10392E-03 -0.11237E-03 1575 0.167E-02 0.805E-03
RMM: 20 -0.107649340403E+04 -0.99114E-04 -0.10668E-03 1524 0.151E-02 0.868E-03
RMM: 21 -0.107649349796E+04 -0.93932E-04 -0.10102E-03 1461 0.148E-02 0.939E-03
RMM: 22 -0.107649358968E+04 -0.91716E-04 -0.99492E-04 1508 0.165E-02
637 T= 668. E= -.10764823E+04 F= -.10764936E+04 E0= -.10764593E+04 EK= 0.13391E+02 SP= -.13E+02 SK= 0.15E-01
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107626373384E+04 0.22976E+00 -0.11210E+00 3393 0.110E+00 0.304E-01
RMM: 2 -0.107626982582E+04 -0.60920E-02 -0.79636E-02 4088 0.317E-01 0.230E-01
RMM: 3 -0.107627060968E+04 -0.78385E-03 -0.15728E-02 3985 0.112E-01 0.142E-01
RMM: 4 -0.107627079162E+04 -0.18195E-03 -0.52060E-03 3468 0.535E-02 0.466E-02
RMM: 5 -0.107627100376E+04 -0.21214E-03 -0.25685E-03 3139 0.257E-02 0.392E-02
RMM: 6 -0.107627111347E+04 -0.10970E-03 -0.16547E-03 2100 0.151E-02 0.233E-02
RMM: 7 -0.107627127603E+04 -0.16256E-03 -0.17741E-03 2308 0.153E-02 0.983E-03
RMM: 8 -0.107627141456E+04 -0.13853E-03 -0.14492E-03 1823 0.953E-03 0.582E-03
RMM: 9 -0.107627155633E+04 -0.14176E-03 -0.14450E-03 1751 0.956E-03 0.574E-03
RMM: 10 -0.107627168781E+04 -0.13148E-03 -0.13785E-03 2057 0.140E-02 0.456E-03
RMM: 11 -0.107627181983E+04 -0.13202E-03 -0.13947E-03 1972 0.134E-02 0.237E-03
RMM: 12 -0.107627194019E+04 -0.12036E-03 -0.12586E-03 1863 0.124E-02 0.207E-03
RMM: 13 -0.107627206216E+04 -0.12197E-03 -0.12911E-03 1755 0.143E-02 0.259E-03
RMM: 14 -0.107627217539E+04 -0.11323E-03 -0.11975E-03 1518 0.144E-02 0.372E-03
RMM: 15 -0.107627228912E+04 -0.11373E-03 -0.12217E-03 1639 0.161E-02 0.355E-03
RMM: 16 -0.107627239595E+04 -0.10682E-03 -0.11482E-03 1590 0.152E-02 0.368E-03
RMM: 17 -0.107627250274E+04 -0.10679E-03 -0.11494E-03 1574 0.155E-02 0.376E-03
RMM: 18 -0.107627260156E+04 -0.98823E-04 -0.10798E-03 1549 0.159E-02 0.383E-03
RMM: 19 -0.107627270289E+04 -0.10133E-03 -0.10937E-03 1568 0.167E-02 0.462E-03