Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 SiO C H
POSCAR found : 4 types and 424 ions
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 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.646464141071E+04 0.64646E+04 -0.51800E+05 1704 0.107E+03
DAV: 2 -0.190427566354E+04 -0.83689E+04 -0.81097E+04 2061 0.272E+02
DAV: 3 -0.269612722169E+04 -0.79185E+03 -0.78737E+03 2049 0.891E+01
DAV: 4 -0.271353412427E+04 -0.17407E+02 -0.17357E+02 2067 0.141E+01
DAV: 5 -0.271402630193E+04 -0.49218E+00 -0.49166E+00 2112 0.218E+00 0.114E+02
DAV: 6 -0.244585924106E+04 0.26817E+03 -0.93369E+02 1887 0.299E+01 0.555E+01
DAV: 7 -0.243279092188E+04 0.13068E+02 -0.54666E+01 2157 0.751E+00 0.248E+01
DAV: 8 -0.242919289623E+04 0.35980E+01 -0.90839E+00 2067 0.390E+00 0.972E+00
DAV: 9 -0.242870814835E+04 0.48475E+00 -0.19044E+00 2058 0.178E+00 0.188E+00
DAV: 10 -0.242879565053E+04 -0.87502E-01 -0.31895E-01 2058 0.747E-01 0.120E+00
DAV: 11 -0.242881462444E+04 -0.18974E-01 -0.64584E-02 2085 0.397E-01 0.654E-01
DAV: 12 -0.242882673788E+04 -0.12113E-01 -0.35453E-02 2031 0.315E-01 0.330E-01
DAV: 13 -0.242882707500E+04 -0.33712E-03 -0.34324E-02 2220 0.225E-01 0.242E-01
DAV: 14 -0.242882612556E+04 0.94944E-03 -0.70229E-03 2058 0.116E-01 0.200E-01
DAV: 15 -0.242882543254E+04 0.69301E-03 -0.23312E-03 2058 0.615E-02 0.104E-01
DAV: 16 -0.242882469031E+04 0.74223E-03 -0.12721E-03 2184 0.711E-02 0.545E-02
DAV: 17 -0.242882434411E+04 0.34620E-03 -0.71822E-04 2085 0.663E-02 0.561E-02
DAV: 18 -0.242882434734E+04 -0.32296E-05 -0.86247E-04 2067 0.374E-02 0.270E-02
DAV: 19 -0.242882433923E+04 0.81148E-05 -0.73525E-05 1959 0.101E-02
1 F= -.24288243E+04 E0= -.24288328E+04 d E =-.242882E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.227E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.227E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242867546367E+04 0.14888E+00 -0.25061E+01 1716 0.600E+00 0.220E+00
DAV: 2 -0.242872937243E+04 -0.53909E-01 -0.94753E-01 2085 0.110E+00 0.965E-01
DAV: 3 -0.242870794601E+04 0.21426E-01 -0.69069E-02 2112 0.374E-01 0.562E-01
DAV: 4 -0.242869893521E+04 0.90108E-02 -0.34943E-02 2058 0.294E-01 0.279E-01
DAV: 5 -0.242869434220E+04 0.45930E-02 -0.16066E-02 2058 0.219E-01 0.221E-01
DAV: 6 -0.242869259254E+04 0.17497E-02 -0.74124E-03 2013 0.116E-01 0.268E-01
DAV: 7 -0.242869459229E+04 -0.19998E-02 -0.94533E-04 2103 0.515E-02 0.268E-01
DAV: 8 -0.242869738625E+04 -0.27940E-02 -0.26078E-03 2652 0.128E-01 0.269E-01
DAV: 9 -0.242870032690E+04 -0.29407E-02 -0.42378E-03 2400 0.161E-01 0.289E-01
DAV: 10 -0.242870263786E+04 -0.23110E-02 -0.43248E-03 2058 0.102E-01 0.317E-01
DAV: 11 -0.242870165077E+04 0.98708E-03 -0.98082E-04 2031 0.456E-02 0.297E-01
DAV: 12 -0.242869735936E+04 0.42914E-02 -0.13099E-03 2598 0.170E-01 0.274E-01
DAV: 13 -0.242868011630E+04 0.17243E-01 -0.91589E-03 2598 0.370E-01 0.559E-01
DAV: 14 -0.242868462120E+04 -0.45049E-02 -0.12493E-02 1914 0.102E-01 0.430E-01
DAV: 15 -0.242869081295E+04 -0.61918E-02 -0.29539E-03 2778 0.119E-01 0.319E-01
DAV: 16 -0.242868373547E+04 0.70775E-02 -0.35483E-03 2175 0.150E-01 0.489E-01
DAV: 17 -0.242868012630E+04 0.36092E-02 -0.66666E-03 2274 0.854E-02 0.491E-01
DAV: 18 -0.242868687562E+04 -0.67493E-02 -0.17116E-02 2418 0.139E-01 0.425E-01
DAV: 19 -0.242868858156E+04 -0.17059E-02 -0.10848E-03 2022 0.380E-02 0.405E-01
DAV: 20 -0.242868895936E+04 -0.37780E-03 -0.27657E-04 2058 0.235E-02 0.411E-01
DAV: 21 -0.242869167319E+04 -0.27138E-02 -0.33565E-04 2508 0.657E-02 0.344E-01
DAV: 22 -0.242869833724E+04 -0.66641E-02 -0.23086E-03 2715 0.241E-01 0.229E-01
DAV: 23 -0.242869989802E+04 -0.15608E-02 -0.60868E-03 1968 0.755E-02 0.275E-01
DAV: 24 -0.242869994786E+04 -0.49840E-04 -0.41948E-04 2058 0.205E-02 0.291E-01
DAV: 25 -0.242870000836E+04 -0.60498E-04 -0.71625E-06 1383 0.346E-03 0.291E-01
DAV: 26 -0.242870003146E+04 -0.23104E-04 -0.30637E-06 1086 0.196E-03 0.293E-01
DAV: 27 -0.242869995390E+04 0.77563E-04 -0.53247E-07 1032 0.310E-03 0.291E-01
DAV: 28 -0.242869955641E+04 0.39749E-03 -0.74291E-04 2094 0.449E-02 0.222E-01
DAV: 29 -0.242869929601E+04 0.26040E-03 -0.26022E-04 1986 0.219E-02 0.213E-01
DAV: 30 -0.242869926811E+04 0.27893E-04 -0.47410E-05 1878 0.751E-03 0.210E-01
DAV: 31 -0.242869922471E+04 0.43408E-04 -0.89624E-07 1050 0.237E-03 0.210E-01
DAV: 32 -0.242869932755E+04 -0.10284E-03 -0.18712E-06 1068 0.491E-03 0.210E-01
DAV: 33 -0.242870044000E+04 -0.11125E-02 -0.29944E-04 2202 0.455E-02 0.222E-01
DAV: 34 -0.242870037068E+04 0.69320E-04 -0.16741E-04 1905 0.135E-02 0.229E-01
DAV: 35 -0.242870038600E+04 -0.15318E-04 -0.10810E-05 1365 0.347E-03 0.229E-01
DAV: 36 -0.242870041862E+04 -0.32617E-04 -0.75741E-06 1050 0.317E-03 0.231E-01
DAV: 37 -0.242870054819E+04 -0.12957E-03 -0.14694E-06 1320 0.567E-03 0.231E-01
DAV: 38 -0.242870053364E+04 0.14550E-04 -0.29222E-06 987 0.170E-03 0.231E-01
DAV: 39 -0.242870076335E+04 -0.22971E-03 -0.30175E-05 1860 0.906E-03 0.237E-01
DAV: 40 -0.242870119604E+04 -0.43270E-03 -0.47463E-05 1968 0.188E-02 0.242E-01
DAV: 41 -0.242870182950E+04 -0.63346E-03 -0.84032E-05 2157 0.266E-02 0.251E-01
DAV: 42 -0.242870223272E+04 -0.40322E-03 -0.16965E-04 2049 0.204E-02 0.258E-01
DAV: 43 -0.242870263486E+04 -0.40213E-03 -0.13084E-05 1590 0.163E-02 0.259E-01
DAV: 44 -0.242870314754E+04 -0.51269E-03 -0.87769E-05 1959 0.213E-02 0.265E-01
DAV: 45 -0.242870323312E+04 -0.85580E-04 -0.74290E-05 1923 0.947E-03 0.269E-01
DAV: 46 -0.242870314130E+04 0.91827E-04 -0.62331E-07 996 0.336E-03 0.268E-01
DAV: 47 -0.242870520308E+04 -0.20618E-02 -0.34774E-04 2760 0.710E-02 0.290E-01
DAV: 48 -0.242870522213E+04 -0.19047E-04 -0.45462E-04 1923 0.174E-02 0.304E-01
DAV: 49 -0.242870513604E+04 0.86089E-04 -0.78554E-06 1437 0.554E-03 0.305E-01
DAV: 50 -0.242870381049E+04 0.13256E-02 -0.10614E-04 2445 0.434E-02 0.294E-01
DAV: 51 -0.242870384886E+04 -0.38379E-04 -0.16738E-04 1887 0.101E-02 0.287E-01
DAV: 52 -0.242870472506E+04 -0.87620E-03 -0.46015E-05 1986 0.270E-02 0.303E-01
DAV: 53 -0.242870242105E+04 0.23040E-02 -0.28384E-04 2688 0.762E-02 0.294E-01
DAV: 54 -0.242870247683E+04 -0.55783E-04 -0.36346E-04 1959 0.148E-02 0.288E-01
DAV: 55 -0.242870261743E+04 -0.14060E-03 -0.40623E-06 1329 0.571E-03 0.288E-01
DAV: 56 -0.242870238622E+04 0.23121E-03 -0.19652E-06 1365 0.830E-03 0.288E-01
DAV: 57 -0.242870408084E+04 -0.16946E-02 -0.77849E-04 2409 0.642E-02 0.295E-01
DAV: 58 -0.242870006845E+04 0.40124E-02 -0.75412E-04 2661 0.137E-01 0.264E-01
DAV: 59 -0.242870072966E+04 -0.66120E-03 -0.60136E-04 1959 0.274E-02 0.254E-01
DAV: 60 -0.242870098727E+04 -0.25761E-03 -0.35944E-05 1842 0.137E-02 0.253E-01
DAV: 61 -0.242870091302E+04 0.74253E-04 -0.21543E-05 1464 0.553E-03 0.255E-01
DAV: 62 -0.242867871762E+04 0.22195E-01 -0.20720E-02 3093 0.649E-01 0.611E-01
DAV: 63 -0.242868224464E+04 -0.35270E-02 -0.45291E-02 1968 0.182E-01 0.874E-01
DAV: 64 -0.242868193921E+04 0.30543E-03 -0.19737E-03 2058 0.443E-02 0.884E-01
DAV: 65 -0.242868187227E+04 0.66939E-04 -0.40325E-05 1887 0.566E-03 0.883E-01
DAV: 66 -0.242868156873E+04 0.30354E-03 -0.59044E-05 1464 0.103E-02 0.854E-01
DAV: 67 -0.242868314764E+04 -0.15789E-02 -0.14714E-02 2769 0.176E-01 0.474E-01
DAV: 68 -0.242869278402E+04 -0.96364E-02 -0.12056E-01 2796 0.380E-01 0.206E-01
DAV: 69 -0.242869456477E+04 -0.17807E-02 -0.17627E-02 1914 0.114E-01 0.283E-01
DAV: 70 -0.242869321183E+04 0.13529E-02 -0.24118E-04 2238 0.418E-02 0.296E-01
DAV: 71 -0.242869243030E+04 0.78153E-03 -0.39944E-04 1959 0.298E-02 0.285E-01
DAV: 72 -0.242869530515E+04 -0.28748E-02 -0.10909E-03 2274 0.867E-02 0.209E-01
DAV: 73 -0.242869649382E+04 -0.11887E-02 -0.82399E-04 2112 0.465E-02 0.186E-01
DAV: 74 -0.242869670711E+04 -0.21329E-03 -0.28566E-04 2049 0.198E-02 0.185E-01
DAV: 75 -0.242869691567E+04 -0.20856E-03 -0.21814E-05 1680 0.879E-03 0.182E-01
DAV: 76 -0.242869760020E+04 -0.68453E-03 -0.36432E-05 2040 0.249E-02 0.177E-01
DAV: 77 -0.242869938651E+04 -0.17863E-02 -0.29227E-04 2544 0.767E-02 0.177E-01
DAV: 78 -0.242869956503E+04 -0.17852E-03 -0.48561E-04 1950 0.194E-02 0.185E-01
DAV: 79 -0.242869901893E+04 0.54610E-03 -0.22003E-05 1959 0.231E-02 0.184E-01
DAV: 80 -0.242869895102E+04 0.67911E-04 -0.87307E-05 1842 0.127E-02 0.186E-01
DAV: 81 -0.242869919253E+04 -0.24152E-03 -0.11621E-05 1518 0.135E-02 0.185E-01
DAV: 82 -0.242869999324E+04 -0.80071E-03 -0.14781E-03 2184 0.675E-02 0.201E-01
DAV: 83 -0.242869971357E+04 0.27967E-03 -0.39262E-04 1950 0.242E-02 0.207E-01
DAV: 84 -0.242869880842E+04 0.90515E-03 -0.25881E-04 2490 0.440E-02 0.199E-01
DAV: 85 -0.242869936152E+04 -0.55310E-03 -0.47836E-04 2040 0.248E-02 0.193E-01
DAV: 86 -0.242869889676E+04 0.46476E-03 -0.86973E-05 2049 0.160E-02 0.194E-01
DAV: 87 -0.242870006311E+04 -0.11664E-02 -0.39034E-05 2346 0.479E-02 0.193E-01
DAV: 88 -0.242869989874E+04 0.16437E-03 -0.63016E-05 1887 0.129E-02 0.198E-01
DAV: 89 -0.242870012450E+04 -0.22576E-03 -0.12932E-05 1554 0.107E-02 0.197E-01
DAV: 90 -0.242870000841E+04 0.11610E-03 -0.19615E-06 1212 0.667E-03 0.198E-01
DAV: 91 -0.242869978176E+04 0.22664E-03 -0.47638E-05 1860 0.153E-02 0.199E-01
DAV: 92 -0.242869918651E+04 0.59526E-03 -0.41881E-04 2013 0.269E-02 0.202E-01
DAV: 93 -0.242870071618E+04 -0.15297E-02 -0.17515E-04 2688 0.656E-02 0.205E-01
DAV: 94 -0.242870258446E+04 -0.18683E-02 -0.69087E-04 2436 0.800E-02 0.211E-01
DAV: 95 -0.242870209456E+04 0.48990E-03 -0.51510E-04 1959 0.283E-02 0.214E-01
DAV: 96 -0.242870195478E+04 0.13978E-03 -0.86304E-05 2004 0.114E-02 0.203E-01
DAV: 97 -0.242870572483E+04 -0.37700E-02 -0.21719E-03 3030 0.142E-01 0.288E-01
DAV: 98 -0.242870596408E+04 -0.23925E-03 -0.20112E-03 1914 0.407E-02 0.331E-01
DAV: 99 -0.242870526577E+04 0.69830E-03 -0.17486E-04 2265 0.242E-02 0.308E-01
DAV: 100 -0.242870436153E+04 0.90424E-03 -0.18516E-04 2409 0.320E-02 0.287E-01
DAV: 101 -0.242870407607E+04 0.28546E-03 -0.18526E-04 2013 0.175E-02 0.269E-01
DAV: 102 -0.242870724838E+04 -0.31723E-02 -0.43451E-04 2733 0.102E-01 0.296E-01
DAV: 103 -0.242870522178E+04 0.20266E-02 -0.45994E-04 2310 0.703E-02 0.317E-01
DAV: 104 -0.242870443443E+04 0.78736E-03 -0.23407E-04 2283 0.307E-02 0.321E-01
DAV: 105 -0.242870338447E+04 0.10500E-02 -0.14062E-04 2301 0.419E-02 0.323E-01
DAV: 106 -0.242870328915E+04 0.95322E-04 -0.22413E-04 1968 0.156E-02 0.316E-01
DAV: 107 -0.242870183170E+04 0.14575E-02 -0.19725E-04 2436 0.635E-02 0.322E-01
DAV: 108 -0.242869908563E+04 0.27461E-02 -0.86321E-04 2427 0.109E-01 0.346E-01
DAV: 109 -0.242869737835E+04 0.17073E-02 -0.15736E-03 2166 0.770E-02 0.367E-01
DAV: 110 -0.242869829996E+04 -0.92162E-03 -0.74915E-04 2031 0.392E-02 0.325E-01
DAV: 111 -0.242869966786E+04 -0.13679E-02 -0.25221E-04 2427 0.612E-02 0.301E-01
DAV: 112 -0.242867544829E+04 0.24220E-01 -0.10725E-02 3084 0.557E-01 0.478E-01
DAV: 113 -0.242871027765E+04 -0.34829E-01 -0.27160E-01 2931 0.972E-01 0.305E-01
DAV: 114 -0.242871077962E+04 -0.50197E-03 -0.22820E-02 1968 0.118E-01 0.392E-01
DAV: 115 -0.242871332756E+04 -0.25479E-02 -0.13099E-03 2112 0.595E-02 0.387E-01
DAV: 116 -0.242871266349E+04 0.66407E-03 -0.22058E-04 1968 0.193E-02 0.398E-01
DAV: 117 -0.242871197066E+04 0.69284E-03 -0.13651E-05 1473 0.169E-02 0.394E-01
DAV: 118 -0.242871236698E+04 -0.39632E-03 -0.33423E-05 1833 0.106E-02 0.392E-01
DAV: 119 -0.242871199207E+04 0.37491E-03 -0.47164E-06 1410 0.109E-02 0.392E-01
DAV: 120 -0.242871241648E+04 -0.42441E-03 -0.15324E-04 2103 0.248E-02 0.414E-01
DAV: 121 -0.242871292847E+04 -0.51199E-03 -0.96965E-05 2040 0.155E-02 0.421E-01
DAV: 122 -0.242871887447E+04 -0.59460E-02 -0.11035E-03 3084 0.119E-01 0.501E-01
DAV: 123 -0.242871873555E+04 0.13892E-03 -0.12487E-03 1914 0.296E-02 0.532E-01
DAV: 124 -0.242871882326E+04 -0.87718E-04 -0.21726E-05 1734 0.520E-03 0.530E-01
DAV: 125 -0.242871977663E+04 -0.95336E-03 -0.10158E-05 1554 0.185E-02 0.536E-01
DAV: 126 -0.242872013187E+04 -0.35525E-03 -0.45644E-05 1842 0.136E-02 0.548E-01
DAV: 127 -0.242872000635E+04 0.12553E-03 -0.16728E-04 2418 0.426E-02 0.541E-01
DAV: 128 -0.242871954579E+04 0.46055E-03 -0.35658E-04 2031 0.254E-02 0.557E-01
DAV: 129 -0.242872029223E+04 -0.74644E-03 -0.67909E-05 1950 0.166E-02 0.559E-01
DAV: 130 -0.242871967226E+04 0.61997E-03 -0.41945E-05 1968 0.149E-02 0.568E-01
DAV: 131 -0.242871905196E+04 0.62031E-03 -0.22980E-05 1644 0.181E-02 0.572E-01
DAV: 132 -0.242871895941E+04 0.92547E-04 -0.37669E-05 1851 0.104E-02 0.561E-01
DAV: 133 -0.242871964801E+04 -0.68860E-03 -0.91745E-06 1482 0.125E-02 0.567E-01
DAV: 134 -0.242871839261E+04 0.12554E-02 -0.13950E-05 1581 0.237E-02 0.557E-01
DAV: 135 -0.242871722145E+04 0.11712E-02 -0.13098E-04 2184 0.241E-02 0.543E-01
DAV: 136 -0.242871551649E+04 0.17050E-02 -0.22890E-04 2364 0.420E-02 0.519E-01
DAV: 137 -0.242871075459E+04 0.47619E-02 -0.72748E-04 2778 0.105E-01 0.467E-01
DAV: 138 -0.242870595511E+04 0.47995E-02 -0.31350E-03 2445 0.141E-01 0.388E-01
DAV: 139 -0.242870567594E+04 0.27917E-03 -0.34216E-03 1950 0.591E-02 0.333E-01
DAV: 140 -0.242870191193E+04 0.37640E-02 -0.89443E-04 2949 0.131E-01 0.302E-01
DAV: 141 -0.242870046842E+04 0.14435E-02 -0.23180E-03 2049 0.713E-02 0.263E-01
DAV: 142 -0.242869751115E+04 0.29573E-02 -0.21075E-03 2688 0.144E-01 0.256E-01
DAV: 143 -0.242869794898E+04 -0.43783E-03 -0.27630E-03 1914 0.483E-02 0.232E-01
DAV: 144 -0.242869856075E+04 -0.61177E-03 -0.42545E-05 1986 0.213E-02 0.229E-01
DAV: 145 -0.242869821138E+04 0.34937E-03 -0.23471E-05 1680 0.126E-02 0.232E-01
DAV: 146 -0.242869963764E+04 -0.14263E-02 -0.12399E-04 2481 0.496E-02 0.230E-01
DAV: 147 -0.242869719529E+04 0.24423E-02 -0.18054E-04 2616 0.793E-02 0.229E-01
DAV: 148 -0.242869579780E+04 0.13975E-02 -0.73058E-04 2571 0.546E-02 0.237E-01
DAV: 149 -0.242869685766E+04 -0.10599E-02 -0.26328E-04 2220 0.374E-02 0.221E-01
DAV: 150 -0.242869696872E+04 -0.11106E-03 -0.72883E-05 1968 0.772E-03 0.221E-01
DAV: 151 -0.242869705313E+04 -0.84409E-04 -0.28619E-06 1158 0.369E-03 0.221E-01
DAV: 152 -0.242869558591E+04 0.14672E-02 -0.14420E-04 2373 0.485E-02 0.237E-01
DAV: 153 -0.242869629465E+04 -0.70873E-03 -0.76109E-05 2058 0.217E-02 0.228E-01
DAV: 154 -0.242869644194E+04 -0.14729E-03 -0.19802E-05 1635 0.605E-03 0.228E-01
DAV: 155 -0.242869690261E+04 -0.46067E-03 -0.57856E-05 2013 0.189E-02 0.225E-01
DAV: 156 -0.242869655661E+04 0.34601E-03 -0.34491E-04 2022 0.237E-02 0.251E-01
DAV: 157 -0.242871858230E+04 -0.22026E-01 -0.30534E-01 3048 0.849E-01 0.123E+00
DAV: 158 -0.242872273913E+04 -0.41568E-02 -0.57186E-02 1914 0.188E-01 0.139E+00
DAV: 159 -0.242873033721E+04 -0.75981E-02 -0.59782E-04 2283 0.670E-02 0.129E+00
DAV: 160 -0.242870860475E+04 0.21732E-01 0.19390E-03 2877 0.186E-01 0.135E+00
DAV: 161 -0.242870939440E+04 -0.78964E-03 -0.22652E-03 1905 0.395E-02 0.133E+00
DAV: 162 -0.242868529834E+04 0.24096E-01 -0.12948E-02 2958 0.229E-01 0.845E-01
DAV: 163 -0.242869034981E+04 -0.50515E-02 -0.39270E-03 2040 0.682E-02 0.993E-01
DAV: 164 -0.242869052144E+04 -0.17162E-03 -0.38556E-04 2049 0.211E-02 0.101E+00
DAV: 165 -0.242869043655E+04 0.84885E-04 -0.93922E-06 1311 0.328E-03 0.101E+00
DAV: 166 -0.242869608760E+04 -0.56511E-02 -0.14669E-03 2445 0.602E-02 0.117E+00
DAV: 167 -0.242870339643E+04 -0.73088E-02 -0.12963E-03 2085 0.468E-02 0.122E+00
DAV: 168 -0.242868511071E+04 0.18286E-01 -0.16369E-01 2967 0.426E-01 0.271E-01
DAV: 169 -0.242869295474E+04 -0.78440E-02 -0.38381E-02 2076 0.227E-01 0.250E-01
DAV: 170 -0.242869746589E+04 -0.45111E-02 -0.12843E-02 2247 0.154E-01 0.325E-01
DAV: 171 -0.242869748143E+04 -0.15544E-04 -0.13390E-03 1959 0.367E-02 0.349E-01
DAV: 172 -0.242869870453E+04 -0.12231E-02 -0.31813E-04 2490 0.327E-02 0.390E-01
DAV: 173 -0.242869885465E+04 -0.15012E-03 -0.17784E-04 1905 0.145E-02 0.409E-01
DAV: 174 -0.242869873932E+04 0.11533E-03 -0.55602E-06 1167 0.377E-03 0.406E-01
DAV: 175 -0.242869908797E+04 -0.34865E-03 -0.22583E-06 1410 0.954E-03 0.405E-01
DAV: 176 -0.242870050983E+04 -0.14219E-02 -0.17746E-04 2499 0.396E-02 0.421E-01
DAV: 177 -0.242870355924E+04 -0.30494E-02 -0.82148E-04 2760 0.112E-01 0.429E-01
DAV: 178 -0.242870863593E+04 -0.50767E-02 -0.26976E-03 2427 0.171E-01 0.475E-01
DAV: 179 -0.242871168107E+04 -0.30451E-02 -0.56216E-03 2022 0.100E-01 0.572E-01
DAV: 180 -0.242870613355E+04 0.55475E-02 -0.14232E-03 2373 0.149E-01 0.551E-01
DAV: 181 -0.242870209239E+04 0.40412E-02 -0.46351E-03 2418 0.141E-01 0.509E-01
DAV: 182 -0.242870516740E+04 -0.30750E-02 -0.14266E-03 2121 0.754E-02 0.506E-01
DAV: 183 -0.242870604931E+04 -0.88191E-03 -0.52526E-04 2076 0.277E-02 0.535E-01
DAV: 184 -0.242870801215E+04 -0.19628E-02 -0.17681E-04 2931 0.579E-02 0.558E-01
DAV: 185 -0.242870534400E+04 0.26681E-02 -0.19620E-04 2562 0.788E-02 0.551E-01
DAV: 186 -0.242869704624E+04 0.82978E-02 -0.39550E-03 3048 0.219E-01 0.521E-01
DAV: 187 -0.242868860052E+04 0.84457E-02 -0.21774E-02 2463 0.254E-01 0.341E-01
DAV: 188 -0.242869481466E+04 -0.62141E-02 -0.18640E-02 2130 0.180E-01 0.297E-01
DAV: 189 -0.242869942081E+04 -0.46062E-02 -0.63160E-03 2616 0.138E-01 0.330E-01
DAV: 190 -0.242870263054E+04 -0.32097E-02 -0.33100E-03 2301 0.104E-01 0.382E-01
DAV: 191 -0.242870635685E+04 -0.37263E-02 -0.12547E-03 2778 0.126E-01 0.423E-01
DAV: 192 -0.242870601029E+04 0.34656E-03 -0.20678E-03 1905 0.454E-02 0.462E-01
DAV: 193 -0.242870913205E+04 -0.31218E-02 -0.36101E-04 2904 0.971E-02 0.488E-01
DAV: 194 -0.242871004058E+04 -0.90852E-03 -0.12261E-03 1986 0.413E-02 0.523E-01
DAV: 195 -0.242870930894E+04 0.73164E-03 -0.16099E-04 2067 0.211E-02 0.521E-01
DAV: 196 -0.242870113440E+04 0.81745E-02 -0.21884E-03 2976 0.232E-01 0.475E-01
DAV: 197 -0.242868924037E+04 0.11894E-01 -0.13516E-02 2544 0.322E-01 0.473E-01
DAV: 198 -0.242868777523E+04 0.14651E-02 -0.16697E-02 1977 0.136E-01 0.362E-01
DAV: 199 -0.242868636386E+04 0.14114E-02 -0.16985E-03 2112 0.533E-02 0.353E-01
DAV: 200 -0.242868598257E+04 0.38129E-03 -0.63068E-04 2058 0.270E-02
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
2 F= -.24286860E+04 E0= -.24287148E+04 d E =0.138357E+00
trial-energy change: 0.138357 1 .order 0.135786 -0.226653 0.498225
step: 0.3081(harm= 0.3127) dis= 0.00732 next Energy= -2428.859185 (dE=-0.348E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884980991E+04 -0.16345E+00 -0.11983E+01 1704 0.415E+00 0.155E+00
DAV: 2 -0.242887851014E+04 -0.28700E-01 -0.46997E-01 2067 0.752E-01 0.748E-01
DAV: 3 -0.242887110893E+04 0.74012E-02 -0.95365E-02 2238 0.264E-01 0.522E-01
DAV: 4 -0.242886576315E+04 0.53458E-02 -0.21046E-02 2157 0.171E-01 0.244E-01
DAV: 5 -0.242886440050E+04 0.13627E-02 -0.61052E-03 2058 0.131E-01 0.870E-02
DAV: 6 -0.242886433162E+04 0.68883E-04 -0.27981E-03 2076 0.751E-02 0.809E-02
DAV: 7 -0.242886422641E+04 0.10520E-03 -0.32494E-04 2040 0.293E-02 0.539E-02
DAV: 8 -0.242886411223E+04 0.11418E-03 -0.51977E-05 1914 0.261E-02 0.294E-02
DAV: 9 -0.242886401533E+04 0.96903E-04 -0.14561E-04 2211 0.374E-02 0.147E-02
DAV: 10 -0.242886397622E+04 0.39110E-04 -0.19488E-04 2076 0.299E-02 0.141E-02
DAV: 11 -0.242886397340E+04 0.28139E-05 -0.11827E-04 2049 0.135E-02 0.184E-02
DAV: 12 -0.242886397170E+04 0.17078E-05 -0.43402E-06 1068 0.243E-03
3 F= -.24288640E+04 E0= -.24288811E+04 d E =-.396325E-01
curvature: -0.16 expect dE=-0.685E-02 dE for cont linesearch -0.136E-03
ZBRENT: interpolating
opt : 0.2902 next Energy= -2428.864098 (dE=-0.398E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886409620E+04 -0.12280E-03 -0.80883E-03 1770 0.108E-01 0.425E-02
DAV: 2 -0.242886407058E+04 0.25628E-04 -0.31888E-04 2130 0.236E-02 0.241E-02
DAV: 3 -0.242886402838E+04 0.42197E-04 -0.80071E-05 1887 0.150E-02 0.221E-02
DAV: 4 -0.242886399331E+04 0.35070E-04 -0.55816E-05 1923 0.129E-02 0.180E-02
DAV: 5 -0.242886394653E+04 0.46777E-04 -0.16555E-05 1599 0.131E-02 0.184E-02
DAV: 6 -0.242886401365E+04 -0.67120E-04 -0.33435E-05 1851 0.177E-02 0.179E-02
DAV: 7 -0.242886404144E+04 -0.27792E-04 -0.57966E-05 1869 0.113E-02 0.157E-02
DAV: 8 -0.242886415431E+04 -0.11287E-03 -0.24093E-04 2328 0.413E-02 0.173E-02
DAV: 9 -0.242886433051E+04 -0.17619E-03 -0.66721E-04 2274 0.444E-02 0.417E-02
DAV: 10 -0.242886419904E+04 0.13146E-03 -0.49784E-04 2094 0.379E-02 0.475E-02
DAV: 11 -0.242886420375E+04 -0.47019E-05 -0.64193E-05 1860 0.620E-03
4 F= -.24288642E+04 E0= -.24288818E+04 d E =-.398645E-01
curvature: -0.15 expect dE=-0.585E-02 dE for cont linesearch -0.363E-05
trial: gam= 0.18829 g(F)= 0.403E-01 g(S)= 0.000E+00 ort =-0.238E-02 (trialstep = 0.858E+00)
search vector abs. value= 0.474E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885919183E+04 0.50072E-02 -0.40898E+00 1704 0.241E+00 0.814E-01
DAV: 2 -0.242886717030E+04 -0.79785E-02 -0.15138E-01 2058 0.418E-01 0.450E-01
DAV: 3 -0.242886273996E+04 0.44303E-02 -0.25703E-02 2301 0.169E-01 0.271E-01
DAV: 4 -0.242885960467E+04 0.31353E-02 -0.85088E-03 2067 0.120E-01 0.185E-01
DAV: 5 -0.242885549462E+04 0.41100E-02 -0.33560E-03 2463 0.173E-01 0.103E-01
DAV: 6 -0.242885300545E+04 0.24892E-02 -0.39546E-03 2229 0.192E-01 0.619E-02
DAV: 7 -0.242885298016E+04 0.25294E-04 -0.51368E-03 2049 0.972E-02 0.954E-02
DAV: 8 -0.242885295226E+04 0.27905E-04 -0.46765E-04 1986 0.222E-02 0.939E-02
DAV: 9 -0.242885287177E+04 0.80482E-04 -0.36890E-05 1941 0.771E-03 0.785E-02
DAV: 10 -0.242885260900E+04 0.26277E-03 -0.77672E-04 2103 0.552E-02 0.603E-02
DAV: 11 -0.242885259869E+04 0.10308E-04 -0.20254E-04 2004 0.211E-02 0.512E-02
DAV: 12 -0.242885258672E+04 0.11970E-04 -0.14523E-04 2004 0.140E-02 0.224E-02
DAV: 13 -0.242885258385E+04 0.28718E-05 -0.92324E-06 1410 0.904E-03
5 F= -.24288526E+04 E0= -.24288610E+04 d E =0.116199E-01
trial-energy change: 0.011620 1 .order 0.004022 -0.034188 0.042232
step: 0.2729(harm= 0.3839) dis= 0.00202 next Energy= -2428.869395 (dE=-0.519E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886317916E+04 -0.10592E-01 -0.18998E+00 1704 0.165E+00 0.543E-01
DAV: 2 -0.242886695271E+04 -0.37735E-02 -0.59644E-02 2058 0.271E-01 0.234E-01
DAV: 3 -0.242886598989E+04 0.96281E-03 -0.47676E-03 2130 0.845E-02 0.140E-01
DAV: 4 -0.242886560887E+04 0.38102E-03 -0.23119E-03 2031 0.583E-02 0.785E-02
DAV: 5 -0.242886545172E+04 0.15715E-03 -0.72646E-04 2058 0.417E-02 0.306E-02
DAV: 6 -0.242886543447E+04 0.17252E-04 -0.29112E-04 2058 0.285E-02 0.267E-02
DAV: 7 -0.242886542400E+04 0.10469E-04 -0.61441E-05 2004 0.119E-02 0.203E-02
DAV: 8 -0.242886541163E+04 0.12376E-04 -0.69764E-06 1383 0.764E-03 0.124E-02
DAV: 9 -0.242886540064E+04 0.10985E-04 -0.14301E-05 1545 0.122E-02 0.532E-03
DAV: 10 -0.242886539984E+04 0.79765E-06 -0.17162E-05 1428 0.841E-03
6 F= -.24288654E+04 E0= -.24288740E+04 d E =-.119610E-02
curvature: -0.22 expect dE=-0.561E-02 dE for cont linesearch -0.138E-03
ZBRENT: interpolating
opt : 0.3318 next Energy= -2428.865562 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886554273E+04 -0.14209E-03 -0.19279E-02 1734 0.166E-01 0.564E-02
DAV: 2 -0.242886558186E+04 -0.39130E-04 -0.62305E-04 2058 0.273E-02 0.252E-02
DAV: 3 -0.242886557170E+04 0.10158E-04 -0.69843E-05 1662 0.920E-03 0.150E-02
DAV: 4 -0.242886556777E+04 0.39304E-05 -0.28829E-05 1293 0.598E-03
7 F= -.24288656E+04 E0= -.24288741E+04 d E =-.136402E-02
curvature: -0.25 expect dE=-0.769E-02 dE for cont linesearch -0.539E-06
trial: gam= 0.79607 g(F)= 0.303E-01 g(S)= 0.000E+00 ort = 0.318E-03 (trialstep = 0.586E+00)
search vector abs. value= 0.609E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887200867E+04 -0.64370E-02 -0.21577E+00 1704 0.178E+00 0.438E-01
DAV: 2 -0.242887551049E+04 -0.35018E-02 -0.55167E-02 2067 0.259E-01 0.224E-01
DAV: 3 -0.242887473028E+04 0.78022E-03 -0.59644E-03 2130 0.736E-02 0.137E-01
DAV: 4 -0.242887447075E+04 0.25953E-03 -0.17396E-03 2049 0.410E-02 0.769E-02
DAV: 5 -0.242887435461E+04 0.11613E-03 -0.59154E-04 2067 0.331E-02 0.257E-02
DAV: 6 -0.242887434772E+04 0.68893E-05 -0.15640E-04 2067 0.191E-02 0.195E-02
DAV: 7 -0.242887434023E+04 0.74943E-05 -0.54131E-05 1986 0.108E-02
8 F= -.24288743E+04 E0= -.24288833E+04 d E =-.877246E-02
trial-energy change: -0.008772 1 .order -0.008806 -0.017928 0.000315
step: 0.5764(harm= 0.5764) dis= 0.00553 next Energy= -2428.874377 (dE=-0.881E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887433726E+04 0.10462E-04 -0.65440E-04 1833 0.312E-02 0.826E-03
DAV: 2 -0.242887433583E+04 0.14317E-05 -0.16903E-05 1446 0.564E-03
9 F= -.24288743E+04 E0= -.24288833E+04 d E =-.876806E-02
curvature: -0.57 expect dE=-0.181E-01 dE for cont linesearch -0.226E-06
trial: gam= 0.65325 g(F)= 0.316E-01 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.584E+00)
search vector abs. value= 0.574E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887887748E+04 -0.45402E-02 -0.18364E+00 1704 0.165E+00 0.422E-01
DAV: 2 -0.242888229705E+04 -0.34196E-02 -0.49810E-02 2058 0.252E-01 0.197E-01
DAV: 3 -0.242888152245E+04 0.77460E-03 -0.24518E-03 2076 0.716E-02 0.124E-01
DAV: 4 -0.242888115722E+04 0.36523E-03 -0.16735E-03 2139 0.619E-02 0.754E-02
DAV: 5 -0.242888094552E+04 0.21170E-03 -0.95912E-04 2058 0.441E-02 0.388E-02
DAV: 6 -0.242888084591E+04 0.99605E-04 -0.30166E-04 2049 0.322E-02 0.305E-02
DAV: 7 -0.242888074990E+04 0.96017E-04 -0.69861E-05 2040 0.223E-02 0.242E-02
DAV: 8 -0.242888061745E+04 0.13245E-03 -0.46935E-05 2121 0.271E-02 0.244E-02
DAV: 9 -0.242888075170E+04 -0.13425E-03 -0.72908E-05 2121 0.255E-02 0.283E-02
DAV: 10 -0.242888074203E+04 0.96734E-05 -0.31404E-05 1707 0.500E-03
10 F= -.24288807E+04 E0= -.24288922E+04 d E =-.640620E-02
trial-energy change: -0.006406 1 .order -0.006575 -0.018422 0.005272
step: 0.4500(harm= 0.4544) dis= 0.00339 next Energy= -2428.881351 (dE=-0.701E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888128723E+04 -0.53553E-03 -0.95751E-02 1905 0.388E-01 0.991E-02
DAV: 2 -0.242888160800E+04 -0.32078E-03 -0.41654E-03 1995 0.707E-02 0.665E-02
DAV: 3 -0.242888152180E+04 0.86201E-04 -0.14707E-04 2292 0.207E-02 0.439E-02
DAV: 4 -0.242888146503E+04 0.56773E-04 -0.22895E-04 2166 0.242E-02 0.303E-02
DAV: 5 -0.242888143445E+04 0.30579E-04 -0.14211E-04 2121 0.173E-02 0.162E-02
DAV: 6 -0.242888141395E+04 0.20498E-04 -0.36034E-05 1770 0.107E-02 0.117E-02
DAV: 7 -0.242888138320E+04 0.30752E-04 -0.79501E-06 1446 0.132E-02 0.968E-03
DAV: 8 -0.242888136111E+04 0.22084E-04 -0.35154E-05 1869 0.125E-02 0.973E-03
DAV: 9 -0.242888132173E+04 0.39381E-04 -0.68728E-06 1527 0.190E-02 0.979E-03
DAV: 10 -0.242888130033E+04 0.21407E-04 -0.80495E-05 1977 0.148E-02 0.102E-02
DAV: 11 -0.242888129193E+04 0.83994E-05 -0.19592E-05 1509 0.647E-03
11 F= -.24288813E+04 E0= -.24288933E+04 d E =-.695610E-02
curvature: -0.41 expect dE=-0.858E-02 dE for cont linesearch -0.800E-05
trial: gam= 0.64092 g(F)= 0.208E-01 g(S)= 0.000E+00 ort =-0.105E-02 (trialstep = 0.558E+00)
search vector abs. value= 0.430E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888468216E+04 -0.33818E-02 -0.11011E+00 1704 0.125E+00 0.332E-01
DAV: 2 -0.242888698153E+04 -0.22994E-02 -0.30392E-02 2049 0.190E-01 0.162E-01
DAV: 3 -0.242888659030E+04 0.39123E-03 -0.18068E-03 2112 0.494E-02 0.106E-01
DAV: 4 -0.242888645273E+04 0.13757E-03 -0.13789E-03 2094 0.379E-02 0.654E-02
DAV: 5 -0.242888635230E+04 0.10043E-03 -0.50461E-04 2049 0.300E-02 0.240E-02
DAV: 6 -0.242888633067E+04 0.21637E-04 -0.15331E-04 2067 0.207E-02 0.209E-02
DAV: 7 -0.242888631385E+04 0.16819E-04 -0.43639E-05 1959 0.128E-02 0.140E-02
DAV: 8 -0.242888630165E+04 0.12200E-04 -0.13381E-05 1437 0.895E-03 0.104E-02
DAV: 9 -0.242888628100E+04 0.20650E-04 -0.83744E-06 1590 0.163E-02 0.435E-03
DAV: 10 -0.242888627580E+04 0.52017E-05 -0.40123E-05 1896 0.130E-02
12 F= -.24288863E+04 E0= -.24288959E+04 d E =-.498387E-02
trial-energy change: -0.004984 1 .order -0.004980 -0.011195 0.001234
step: 0.5022(harm= 0.5022) dis= 0.00523 next Energy= -2428.886334 (dE=-0.504E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888632163E+04 -0.40635E-04 -0.10909E-02 1734 0.124E-01 0.345E-02
DAV: 2 -0.242888634455E+04 -0.22920E-04 -0.29773E-04 2058 0.187E-02 0.163E-02
DAV: 3 -0.242888634099E+04 0.35619E-05 -0.19839E-05 1203 0.512E-03
13 F= -.24288863E+04 E0= -.24288960E+04 d E =-.504907E-02
curvature: -0.54 expect dE=-0.568E-02 dE for cont linesearch -0.601E-06
trial: gam= 0.48515 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.219E-03 (trialstep = 0.546E+00)
search vector abs. value= 0.205E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888899068E+04 -0.26461E-02 -0.59013E-01 1704 0.917E-01 0.211E-01
DAV: 2 -0.242889014076E+04 -0.11501E-02 -0.14881E-02 2058 0.135E-01 0.106E-01
DAV: 3 -0.242888997767E+04 0.16309E-03 -0.62254E-04 2112 0.315E-02 0.651E-02
DAV: 4 -0.242888993281E+04 0.44866E-04 -0.49586E-04 2067 0.246E-02 0.401E-02
DAV: 5 -0.242888991287E+04 0.19932E-04 -0.21499E-04 2076 0.147E-02 0.158E-02
DAV: 6 -0.242888991223E+04 0.64576E-06 -0.33283E-05 1572 0.847E-03
14 F= -.24288899E+04 E0= -.24288997E+04 d E =-.357124E-02
trial-energy change: -0.003571 1 .order -0.003573 -0.005719 -0.001428
step: 0.7283(harm= 0.7283) dis= 0.00427 next Energy= -2428.890152 (dE=-0.381E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889004093E+04 -0.12805E-03 -0.65320E-02 1716 0.305E-01 0.726E-02
DAV: 2 -0.242889017257E+04 -0.13164E-03 -0.16544E-03 2058 0.451E-02 0.349E-02
DAV: 3 -0.242889015416E+04 0.18409E-04 -0.56292E-05 1869 0.106E-02 0.211E-02
DAV: 4 -0.242889014918E+04 0.49770E-05 -0.53964E-05 1644 0.898E-03
15 F= -.24288901E+04 E0= -.24288999E+04 d E =-.380819E-02
curvature: -0.71 expect dE=-0.922E-02 dE for cont linesearch -0.161E-06
trial: gam= 1.23148 g(F)= 0.129E-01 g(S)= 0.000E+00 ort =-0.680E-04 (trialstep = 0.272E+00)
search vector abs. value= 0.438E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889243792E+04 -0.22838E-02 -0.29709E-01 1704 0.647E-01 0.154E-01
DAV: 2 -0.242889298709E+04 -0.54917E-03 -0.69310E-03 2031 0.913E-02 0.704E-02
DAV: 3 -0.242889291596E+04 0.71129E-04 -0.24713E-04 2076 0.209E-02 0.438E-02
DAV: 4 -0.242889289274E+04 0.23225E-04 -0.22176E-04 2148 0.184E-02 0.278E-02
DAV: 5 -0.242889287975E+04 0.12984E-04 -0.11083E-04 2022 0.116E-02 0.113E-02
DAV: 6 -0.242889287767E+04 0.20863E-05 -0.18761E-05 1473 0.643E-03
16 F= -.24288929E+04 E0= -.24289031E+04 d E =-.272848E-02
trial-energy change: -0.002728 1 .order -0.002735 -0.003502 -0.001968
step: 0.6215(harm= 0.6215) dis= 0.00630 next Energy= -2428.894146 (dE=-0.400E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889337091E+04 -0.49116E-03 -0.48880E-01 1704 0.830E-01 0.198E-01
DAV: 2 -0.242889427387E+04 -0.90296E-03 -0.11440E-02 2040 0.117E-01 0.893E-02
DAV: 3 -0.242889414484E+04 0.12903E-03 -0.41649E-04 2076 0.283E-02 0.559E-02
DAV: 4 -0.242889409241E+04 0.52425E-04 -0.38116E-04 2166 0.257E-02 0.366E-02
DAV: 5 -0.242889405600E+04 0.36407E-04 -0.19879E-04 2058 0.177E-02 0.162E-02
DAV: 6 -0.242889404353E+04 0.12470E-04 -0.48088E-05 1977 0.114E-02 0.141E-02
DAV: 7 -0.242889402974E+04 0.13798E-04 -0.90397E-06 1392 0.782E-03 0.988E-03
DAV: 8 -0.242889400799E+04 0.21750E-04 -0.67511E-06 1473 0.114E-02 0.884E-03
DAV: 9 -0.242889401137E+04 -0.33858E-05 -0.18826E-05 1428 0.425E-03
17 F= -.24288940E+04 E0= -.24289057E+04 d E =-.386219E-02
curvature: -1.06 expect dE=-0.118E-01 dE for cont linesearch -0.257E-05
trial: gam= 0.88889 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.326E-03 (trialstep = 0.332E+00)
search vector abs. value= 0.452E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889606585E+04 -0.20579E-02 -0.41847E-01 1704 0.768E-01 0.164E-01
DAV: 2 -0.242889684114E+04 -0.77529E-03 -0.98962E-03 2049 0.107E-01 0.848E-02
DAV: 3 -0.242889675325E+04 0.87890E-04 -0.50651E-04 2112 0.233E-02 0.550E-02
DAV: 4 -0.242889672045E+04 0.32801E-04 -0.34457E-04 2076 0.181E-02 0.361E-02
DAV: 5 -0.242889670017E+04 0.20275E-04 -0.15134E-04 2040 0.138E-02 0.111E-02
DAV: 6 -0.242889669815E+04 0.20256E-05 -0.28777E-05 1653 0.793E-03
18 F= -.24288967E+04 E0= -.24289087E+04 d E =-.268678E-02
trial-energy change: -0.002687 1 .order -0.002722 -0.003595 -0.001849
step: 0.6835(harm= 0.6835) dis= 0.00731 next Energy= -2428.897712 (dE=-0.370E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889690194E+04 -0.20177E-03 -0.46904E-01 1704 0.814E-01 0.176E-01
DAV: 2 -0.242889778338E+04 -0.88144E-03 -0.11185E-02 2049 0.114E-01 0.905E-02
DAV: 3 -0.242889768605E+04 0.97331E-04 -0.60112E-04 2112 0.249E-02 0.590E-02
DAV: 4 -0.242889765037E+04 0.35684E-04 -0.42597E-04 2112 0.192E-02 0.399E-02
DAV: 5 -0.242889762853E+04 0.21841E-04 -0.18122E-04 2022 0.153E-02 0.117E-02
DAV: 6 -0.242889762851E+04 0.15236E-07 -0.38241E-05 1689 0.848E-03
19 F= -.24288976E+04 E0= -.24289094E+04 d E =-.361714E-02
curvature: -1.43 expect dE=-0.136E-01 dE for cont linesearch -0.719E-06
trial: gam= 0.79658 g(F)= 0.956E-02 g(S)= 0.000E+00 ort =-0.151E-03 (trialstep = 0.402E+00)
search vector abs. value= 0.380E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889917398E+04 -0.15455E-02 -0.48254E-01 1704 0.831E-01 0.191E-01
DAV: 2 -0.242890012862E+04 -0.95464E-03 -0.11812E-02 2058 0.119E-01 0.936E-02
DAV: 3 -0.242890001551E+04 0.11312E-03 -0.32118E-04 2076 0.246E-02 0.577E-02
DAV: 4 -0.242889998535E+04 0.30152E-04 -0.38177E-04 2076 0.236E-02 0.347E-02
DAV: 5 -0.242889997126E+04 0.14093E-04 -0.20450E-04 2121 0.137E-02 0.163E-02
DAV: 6 -0.242889996865E+04 0.26141E-05 -0.27954E-05 1536 0.736E-03
20 F= -.24289000E+04 E0= -.24289115E+04 d E =-.234014E-02
trial-energy change: -0.002340 1 .order -0.002358 -0.003796 -0.000920
step: 0.5309(harm= 0.5309) dis= 0.00494 next Energy= -2428.900133 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890002947E+04 -0.58209E-04 -0.49388E-02 1716 0.266E-01 0.633E-02
DAV: 2 -0.242890012816E+04 -0.98693E-04 -0.12265E-03 2058 0.386E-02 0.299E-02
DAV: 3 -0.242890011467E+04 0.13489E-04 -0.29563E-05 1626 0.894E-03 0.183E-02
DAV: 4 -0.242890010767E+04 0.70040E-05 -0.37720E-05 1617 0.102E-02
21 F= -.24289001E+04 E0= -.24289114E+04 d E =-.247916E-02
curvature: -1.07 expect dE=-0.729E-02 dE for cont linesearch -0.808E-07
trial: gam= 0.68662 g(F)= 0.682E-02 g(S)= 0.000E+00 ort =-0.536E-04 (trialstep = 0.428E+00)
search vector abs. value= 0.247E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890147476E+04 -0.13601E-02 -0.34188E-01 1704 0.697E-01 0.156E-01
DAV: 2 -0.242890215363E+04 -0.67887E-03 -0.85459E-03 2040 0.100E-01 0.804E-02
DAV: 3 -0.242890207447E+04 0.79163E-04 -0.35960E-04 2076 0.219E-02 0.521E-02
DAV: 4 -0.242890204680E+04 0.27673E-04 -0.33114E-04 2256 0.197E-02 0.352E-02
DAV: 5 -0.242890201982E+04 0.26977E-04 -0.17347E-04 2031 0.151E-02 0.137E-02
DAV: 6 -0.242890201194E+04 0.78822E-05 -0.36965E-05 1905 0.954E-03
22 F= -.24289020E+04 E0= -.24289143E+04 d E =-.190427E-02
trial-energy change: -0.001904 1 .order -0.001909 -0.002905 -0.000913
step: 0.6241(harm= 0.6241) dis= 0.00440 next Energy= -2428.902225 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890207666E+04 -0.56843E-04 -0.71678E-02 1704 0.320E-01 0.749E-02
DAV: 2 -0.242890219069E+04 -0.11402E-03 -0.18360E-03 2058 0.481E-02 0.392E-02
DAV: 3 -0.242890214062E+04 0.50069E-04 -0.11554E-04 2013 0.165E-02 0.297E-02
DAV: 4 -0.242890208588E+04 0.54739E-04 -0.84440E-05 1905 0.167E-02 0.243E-02
DAV: 5 -0.242890201457E+04 0.71309E-04 -0.43876E-05 1914 0.170E-02 0.244E-02
DAV: 6 -0.242890212752E+04 -0.11296E-03 -0.60355E-05 2274 0.270E-02 0.203E-02
DAV: 7 -0.242890218419E+04 -0.56669E-04 -0.13527E-04 2229 0.210E-02 0.181E-02
DAV: 8 -0.242890226538E+04 -0.81185E-04 -0.72627E-05 2247 0.362E-02 0.139E-02
DAV: 9 -0.242890242147E+04 -0.15609E-03 -0.36803E-04 2490 0.693E-02 0.224E-02
DAV: 10 -0.242890246251E+04 -0.41045E-04 -0.62816E-04 1923 0.234E-02 0.471E-02
DAV: 11 -0.242890244283E+04 0.19683E-04 -0.10025E-05 1491 0.651E-03 0.450E-02
DAV: 12 -0.242890244375E+04 -0.91948E-06 -0.60102E-06 1023 0.264E-03
23 F= -.24289024E+04 E0= -.24289132E+04 d E =-.233608E-02
curvature: -1.13 expect dE=-0.692E-02 dE for cont linesearch -0.696E-05
trial: gam= 0.83496 g(F)= 0.610E-02 g(S)= 0.000E+00 ort = 0.389E-03 (trialstep = 0.467E+00)
search vector abs. value= 0.239E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890382990E+04 -0.13871E-02 -0.43944E-01 1704 0.787E-01 0.192E-01
DAV: 2 -0.242890455761E+04 -0.72772E-03 -0.12383E-02 2049 0.121E-01 0.112E-01
DAV: 3 -0.242890439584E+04 0.16178E-03 -0.19249E-03 2139 0.389E-02 0.724E-02
DAV: 4 -0.242890429341E+04 0.10243E-03 -0.49668E-04 2049 0.245E-02 0.398E-02
DAV: 5 -0.242890418117E+04 0.11225E-03 -0.13832E-04 2022 0.270E-02 0.225E-02
DAV: 6 -0.242890412912E+04 0.52051E-04 -0.15793E-04 2040 0.204E-02 0.223E-02
DAV: 7 -0.242890412439E+04 0.47207E-05 -0.42067E-05 1734 0.711E-03
24 F= -.24289041E+04 E0= -.24289171E+04 d E =-.168065E-02
trial-energy change: -0.001681 1 .order -0.001974 -0.003004 -0.000944
step: 0.6813(harm= 0.6813) dis= 0.00461 next Energy= -2428.904634 (dE=-0.219E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890421225E+04 -0.83137E-04 -0.92281E-02 1704 0.361E-01 0.902E-02
DAV: 2 -0.242890428120E+04 -0.68945E-04 -0.24883E-03 2049 0.569E-02 0.537E-02
DAV: 3 -0.242890415944E+04 0.12176E-03 -0.41191E-04 2202 0.250E-02 0.461E-02
DAV: 4 -0.242890404426E+04 0.11518E-03 -0.14039E-04 2076 0.196E-02 0.406E-02
DAV: 5 -0.242890406083E+04 -0.16578E-04 -0.49293E-05 1815 0.705E-03 0.409E-02
DAV: 6 -0.242890407911E+04 -0.18274E-04 -0.34349E-06 1059 0.426E-03 0.392E-02
DAV: 7 -0.242890440701E+04 -0.32790E-03 -0.76473E-04 2679 0.656E-02 0.613E-02
DAV: 8 -0.242890462346E+04 -0.21645E-03 -0.88081E-04 2049 0.372E-02 0.105E-01
DAV: 9 -0.242890467705E+04 -0.53587E-04 -0.94506E-05 2004 0.132E-02 0.114E-01
DAV: 10 -0.242890485655E+04 -0.17950E-03 -0.79074E-05 2049 0.312E-02 0.130E-01
DAV: 11 -0.242890538505E+04 -0.52851E-03 -0.52294E-04 2418 0.833E-02 0.167E-01
DAV: 12 -0.242890500918E+04 0.37588E-03 -0.35365E-04 2112 0.521E-02 0.159E-01
DAV: 13 -0.242890488990E+04 0.11928E-03 -0.17376E-04 2085 0.197E-02 0.146E-01
DAV: 14 -0.242890471495E+04 0.17495E-03 -0.84482E-05 2373 0.294E-02 0.129E-01
DAV: 15 -0.242890407951E+04 0.63544E-03 -0.66589E-04 2796 0.968E-02 0.894E-02
DAV: 16 -0.242890397398E+04 0.10553E-03 -0.17112E-03 2040 0.490E-02 0.678E-02
DAV: 17 -0.242890396171E+04 0.12272E-04 -0.15431E-04 1950 0.131E-02 0.657E-02
DAV: 18 -0.242890401631E+04 -0.54604E-04 -0.30564E-06 1311 0.599E-03 0.636E-02
DAV: 19 -0.242890422034E+04 -0.20403E-03 -0.45339E-05 1959 0.271E-02 0.583E-02
DAV: 20 -0.242890430454E+04 -0.84201E-04 -0.92991E-05 2004 0.166E-02 0.560E-02
DAV: 21 -0.242890433741E+04 -0.32865E-04 -0.49739E-05 1941 0.933E-03 0.541E-02
DAV: 22 -0.242890436824E+04 -0.30837E-04 -0.93033E-07 1302 0.610E-03 0.537E-02
DAV: 23 -0.242890449098E+04 -0.12274E-03 -0.45573E-05 1995 0.192E-02 0.589E-02
DAV: 24 -0.242890467950E+04 -0.18852E-03 -0.10899E-04 2148 0.410E-02 0.732E-02
DAV: 25 -0.242890472454E+04 -0.45041E-04 -0.20628E-04 1968 0.148E-02 0.659E-02
DAV: 26 -0.242890473318E+04 -0.86482E-05 -0.13619E-05 1428 0.404E-03
25 F= -.24289047E+04 E0= -.24289160E+04 d E =-.228944E-02
curvature: -1.27 expect dE=-0.752E-02 dE for cont linesearch -0.515E-05
trial: gam= 0.99690 g(F)= 0.593E-02 g(S)= 0.000E+00 ort = 0.312E-03 (trialstep = 0.402E+00)
search vector abs. value= 0.303E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890587785E+04 -0.11533E-02 -0.40695E-01 1704 0.759E-01 0.179E-01
DAV: 2 -0.242890651843E+04 -0.64058E-03 -0.10710E-02 2031 0.111E-01 0.101E-01
DAV: 3 -0.242890637192E+04 0.14651E-03 -0.14541E-03 2112 0.316E-02 0.689E-02
DAV: 4 -0.242890625513E+04 0.11678E-03 -0.46899E-04 2094 0.235E-02 0.415E-02
DAV: 5 -0.242890608114E+04 0.17400E-03 -0.15378E-04 2283 0.345E-02 0.279E-02
DAV: 6 -0.242890605887E+04 0.22267E-04 -0.19940E-04 1995 0.156E-02 0.292E-02
DAV: 7 -0.242890604319E+04 0.15681E-04 -0.68372E-06 1311 0.348E-03 0.284E-02
DAV: 8 -0.242890617785E+04 -0.13466E-03 -0.30802E-05 1923 0.198E-02 0.385E-02
DAV: 9 -0.242890669451E+04 -0.51666E-03 -0.67279E-04 2373 0.921E-02 0.104E-01
DAV: 10 -0.242890648019E+04 0.21432E-03 -0.27257E-04 2058 0.511E-02 0.729E-02
DAV: 11 -0.242890631218E+04 0.16801E-03 -0.13582E-04 2121 0.319E-02 0.636E-02
DAV: 12 -0.242890652280E+04 -0.21063E-03 -0.54194E-05 2238 0.550E-02 0.635E-02
DAV: 13 -0.242890707947E+04 -0.55667E-03 -0.11517E-03 2607 0.116E-01 0.722E-02
DAV: 14 -0.242890762981E+04 -0.55034E-03 -0.20464E-03 2058 0.591E-02 0.904E-02
DAV: 15 -0.242890767043E+04 -0.40622E-04 -0.39436E-04 1896 0.198E-02 0.902E-02
DAV: 16 -0.242890765511E+04 0.15322E-04 -0.48263E-05 1941 0.675E-03 0.978E-02
DAV: 17 -0.242890578595E+04 0.18692E-02 -0.22291E-03 2688 0.222E-01 0.924E-02
DAV: 18 -0.242890362784E+04 0.21581E-02 -0.77736E-03 2355 0.187E-01 0.178E-01
DAV: 19 -0.242890347043E+04 0.15740E-03 -0.51765E-03 1968 0.721E-02 0.165E-01
DAV: 20 -0.242890303766E+04 0.43277E-03 -0.12226E-04 2229 0.189E-02 0.181E-01
DAV: 21 -0.242890240821E+04 0.62945E-03 -0.78436E-05 1977 0.224E-02 0.202E-01
DAV: 22 -0.242890197150E+04 0.43671E-03 -0.10226E-04 2058 0.161E-02 0.212E-01
DAV: 23 -0.242890273283E+04 -0.76133E-03 -0.12534E-04 2157 0.247E-02 0.185E-01
DAV: 24 -0.242890329545E+04 -0.56262E-03 -0.14979E-04 2202 0.222E-02 0.167E-01
DAV: 25 -0.242890391100E+04 -0.61555E-03 -0.17450E-04 2301 0.281E-02 0.146E-01
DAV: 26 -0.242890389213E+04 0.18873E-04 -0.11356E-04 1896 0.105E-02 0.152E-01
DAV: 27 -0.242890382222E+04 0.69914E-04 -0.19257E-06 1230 0.381E-03 0.155E-01
DAV: 28 -0.242890395803E+04 -0.13582E-03 -0.13260E-05 1545 0.823E-03 0.150E-01
DAV: 29 -0.242890434109E+04 -0.38306E-03 -0.33926E-05 1743 0.173E-02 0.134E-01
DAV: 30 -0.242890439231E+04 -0.51218E-04 -0.95256E-05 2031 0.131E-02 0.146E-01
DAV: 31 -0.242890410354E+04 0.28877E-03 -0.56039E-05 2085 0.182E-02 0.160E-01
DAV: 32 -0.242890400965E+04 0.93891E-04 -0.71220E-05 1986 0.962E-03 0.166E-01
DAV: 33 -0.242890403817E+04 -0.28523E-04 -0.31257E-06 996 0.227E-03 0.165E-01
DAV: 34 -0.242890366435E+04 0.37382E-03 -0.14037E-05 1509 0.157E-02 0.177E-01
DAV: 35 -0.242890366189E+04 0.24629E-05 -0.17670E-05 1437 0.297E-03
26 F= -.24289037E+04 E0= -.24289255E+04 d E =0.107130E-02
trial-energy change: 0.001071 1 .order -0.001703 -0.002510 -0.000896
step: 0.6260(harm= 0.6260) dis= 0.00461 next Energy= -2428.906685 (dE=-0.195E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890380587E+04 -0.14153E-03 -0.12549E-01 1704 0.422E-01 0.209E-01
DAV: 2 -0.242890070892E+04 0.30970E-02 -0.80813E-03 2292 0.119E-01 0.226E-01
DAV: 3 -0.242889989533E+04 0.81359E-03 -0.21832E-03 2031 0.472E-02 0.216E-01
DAV: 4 -0.242890006542E+04 -0.17009E-03 -0.10851E-04 1923 0.115E-02 0.213E-01
DAV: 5 -0.242890002904E+04 0.36376E-04 -0.41069E-06 1149 0.296E-03 0.215E-01
DAV: 6 -0.242890251771E+04 -0.24887E-02 -0.13774E-03 2994 0.162E-01 0.173E-01
DAV: 7 -0.242890528267E+04 -0.27650E-02 -0.53855E-03 2409 0.163E-01 0.197E-01
DAV: 8 -0.242890515520E+04 0.12747E-03 -0.31736E-03 1923 0.580E-02 0.238E-01
DAV: 9 -0.242890645063E+04 -0.12954E-02 -0.28154E-04 2490 0.630E-02 0.249E-01
DAV: 10 -0.242891679548E+04 -0.10345E-01 -0.85349E-03 3048 0.381E-01 0.435E-01
DAV: 11 -0.242892009546E+04 -0.33000E-02 -0.17050E-02 1968 0.124E-01 0.570E-01
DAV: 12 -0.242891997110E+04 0.12436E-03 -0.62832E-04 2067 0.258E-02 0.585E-01
DAV: 13 -0.242891962489E+04 0.34620E-03 -0.58407E-06 1437 0.985E-03 0.584E-01
DAV: 14 -0.242891673570E+04 0.28892E-02 -0.87186E-04 2391 0.112E-01 0.621E-01
DAV: 15 -0.242892177168E+04 -0.50360E-02 -0.10008E-03 2805 0.101E-01 0.710E-01
DAV: 16 -0.242892154537E+04 0.22631E-03 -0.99933E-04 1914 0.288E-02 0.739E-01
DAV: 17 -0.242892222983E+04 -0.68446E-03 -0.19132E-05 1590 0.170E-02 0.740E-01
DAV: 18 -0.242891680949E+04 0.54203E-02 -0.13166E-03 3003 0.108E-01 0.648E-01
DAV: 19 -0.242891024028E+04 0.65692E-02 -0.66943E-03 2625 0.176E-01 0.491E-01
DAV: 20 -0.242891034523E+04 -0.10495E-03 -0.40643E-03 1887 0.639E-02 0.404E-01
DAV: 21 -0.242890750424E+04 0.28410E-02 -0.27662E-03 2868 0.116E-01 0.309E-01
DAV: 22 -0.242890785601E+04 -0.35177E-03 -0.21188E-02 2220 0.252E-01 0.356E-01
DAV: 23 -0.242890894092E+04 -0.10849E-02 -0.71960E-03 1923 0.919E-02 0.429E-01
DAV: 24 -0.242891101512E+04 -0.20742E-02 -0.16358E-03 2787 0.910E-02 0.522E-01
DAV: 25 -0.242891224959E+04 -0.12345E-02 -0.13707E-03 2508 0.101E-01 0.580E-01
DAV: 26 -0.242891245589E+04 -0.20630E-03 -0.12886E-03 2004 0.422E-02 0.609E-01
DAV: 27 -0.242891244373E+04 0.12157E-04 0.22396E-04 2373 0.441E-02 0.597E-01
DAV: 28 -0.242891353566E+04 -0.10919E-02 0.12570E-03 2454 0.983E-02 0.606E-01
DAV: 29 -0.242891463071E+04 -0.10950E-02 -0.14952E-03 2058 0.604E-02 0.646E-01
DAV: 30 -0.242891456359E+04 0.67122E-04 -0.51801E-04 1968 0.233E-02 0.647E-01
DAV: 31 -0.242891440997E+04 0.15362E-03 -0.17040E-05 1536 0.716E-03 0.640E-01
DAV: 32 -0.242891498246E+04 -0.57249E-03 -0.33462E-05 1950 0.206E-02 0.655E-01
DAV: 33 -0.242891369434E+04 0.12881E-02 -0.17438E-05 2508 0.377E-02 0.625E-01
DAV: 34 -0.242891339856E+04 0.29578E-03 -0.19930E-04 2058 0.176E-02 0.606E-01
DAV: 35 -0.242891357036E+04 -0.17180E-03 -0.61521E-06 1599 0.130E-02 0.616E-01
DAV: 36 -0.242891214992E+04 0.14204E-02 -0.49182E-04 2535 0.568E-02 0.573E-01
DAV: 37 -0.242891026346E+04 0.18865E-02 -0.20094E-03 2544 0.110E-01 0.492E-01
DAV: 38 -0.242891055868E+04 -0.29522E-03 -0.15098E-03 2031 0.484E-02 0.458E-01
DAV: 39 -0.242891074063E+04 -0.18195E-03 -0.73686E-05 1986 0.133E-02 0.461E-01
DAV: 40 -0.242891072332E+04 0.17314E-04 -0.17274E-05 1536 0.100E-02 0.459E-01
DAV: 41 -0.242891069208E+04 0.31234E-04 -0.12247E-05 1518 0.114E-02 0.458E-01
DAV: 42 -0.242891053827E+04 0.15381E-03 -0.23706E-05 1752 0.116E-02 0.452E-01
DAV: 43 -0.242890914094E+04 0.13973E-02 -0.50084E-04 2148 0.528E-02 0.377E-01
DAV: 44 -0.242890842748E+04 0.71347E-03 -0.60736E-04 2058 0.396E-02 0.324E-01
DAV: 45 -0.242890827863E+04 0.14885E-03 -0.23320E-04 2580 0.668E-02 0.329E-01
DAV: 46 -0.242890822080E+04 0.57831E-04 -0.64695E-04 2013 0.283E-02 0.342E-01
DAV: 47 -0.242890773692E+04 0.48388E-03 0.16715E-05 2328 0.263E-02 0.332E-01
DAV: 48 -0.242890826782E+04 -0.53091E-03 -0.60796E-05 2193 0.195E-02 0.354E-01
DAV: 49 -0.242890767951E+04 0.58831E-03 -0.12558E-04 2004 0.146E-02 0.313E-01
DAV: 50 -0.242890721506E+04 0.46446E-03 -0.32568E-04 2031 0.268E-02 0.259E-01
DAV: 51 -0.242890710632E+04 0.10874E-03 -0.77299E-05 2049 0.143E-02 0.250E-01
DAV: 52 -0.242890698460E+04 0.12171E-03 -0.43441E-05 1950 0.175E-02 0.228E-01
DAV: 53 -0.242890692854E+04 0.56066E-04 -0.14629E-04 2535 0.327E-02 0.204E-01
DAV: 54 -0.242890687613E+04 0.52403E-04 -0.26298E-04 2040 0.225E-02 0.176E-01
DAV: 55 -0.242890681191E+04 0.64229E-04 -0.43998E-05 1923 0.121E-02 0.163E-01
DAV: 56 -0.242890676052E+04 0.51388E-04 -0.22849E-05 1716 0.110E-02 0.152E-01
DAV: 57 -0.242890650154E+04 0.25898E-03 -0.33327E-04 2760 0.541E-02 0.102E-01
DAV: 58 -0.242890662643E+04 -0.12489E-03 -0.34502E-04 2040 0.304E-02 0.944E-02
DAV: 59 -0.242890665298E+04 -0.26548E-04 -0.11483E-04 1995 0.120E-02 0.813E-02
DAV: 60 -0.242890669657E+04 -0.43595E-04 -0.40208E-06 1491 0.105E-02 0.821E-02
DAV: 61 -0.242890677176E+04 -0.75191E-04 -0.43262E-05 1932 0.216E-02 0.819E-02
DAV: 62 -0.242890683698E+04 -0.65222E-04 -0.67037E-05 2013 0.145E-02 0.829E-02
DAV: 63 -0.242890686320E+04 -0.26212E-04 -0.30031E-05 1716 0.779E-03 0.784E-02
DAV: 64 -0.242890690549E+04 -0.42296E-04 -0.26903E-06 1473 0.949E-03 0.798E-02
DAV: 65 -0.242890692361E+04 -0.18117E-04 -0.13453E-05 1464 0.512E-03 0.791E-02
DAV: 66 -0.242890692077E+04 0.28379E-05 -0.33119E-06 1005 0.199E-03
27 F= -.24289069E+04 E0= -.24289180E+04 d E =-.218759E-02
curvature: -1.52 expect dE=-0.824E-02 dE for cont linesearch -0.200E-04
trial: gam= 0.85405 g(F)= 0.541E-02 g(S)= 0.000E+00 ort = 0.631E-03 (trialstep = 0.447E+00)
search vector abs. value= 0.286E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890813630E+04 -0.12127E-02 -0.45766E-01 1704 0.803E-01 0.191E-01
DAV: 2 -0.242890886454E+04 -0.72825E-03 -0.10808E-02 2022 0.113E-01 0.950E-02
DAV: 3 -0.242890866458E+04 0.19996E-03 -0.38799E-04 2166 0.313E-02 0.624E-02
DAV: 4 -0.242890848261E+04 0.18197E-03 -0.58417E-04 2274 0.375E-02 0.544E-02
DAV: 5 -0.242890827832E+04 0.20428E-03 -0.47455E-04 2220 0.369E-02 0.358E-02
DAV: 6 -0.242890831843E+04 -0.40102E-04 -0.18778E-04 1905 0.137E-02 0.401E-02
DAV: 7 -0.242890834045E+04 -0.22024E-04 -0.78703E-06 1365 0.615E-03 0.374E-02
DAV: 8 -0.242890877771E+04 -0.43726E-03 -0.79186E-04 2895 0.916E-02 0.560E-02
DAV: 9 -0.242890927555E+04 -0.49784E-03 -0.19012E-03 2049 0.678E-02 0.110E-01
DAV: 10 -0.242890915693E+04 0.11862E-03 -0.45588E-04 1995 0.276E-02 0.121E-01
DAV: 11 -0.242890904525E+04 0.11168E-03 -0.68518E-05 1896 0.156E-02 0.110E-01
DAV: 12 -0.242890846931E+04 0.57594E-03 -0.40702E-04 2859 0.785E-02 0.765E-02
DAV: 13 -0.242890566347E+04 0.28058E-02 -0.40049E-03 2841 0.217E-01 0.180E-01
DAV: 14 -0.242890807099E+04 -0.24075E-02 -0.34190E-03 2310 0.151E-01 0.598E-02
DAV: 15 -0.242890858308E+04 -0.51209E-03 -0.22213E-03 2688 0.826E-02 0.363E-02
DAV: 16 -0.242890879560E+04 -0.21252E-03 -0.74661E-04 2040 0.377E-02 0.526E-02
DAV: 17 -0.242890907132E+04 -0.27572E-03 -0.18559E-04 2670 0.432E-02 0.757E-02
DAV: 18 -0.242890920675E+04 -0.13543E-03 -0.31236E-04 2040 0.223E-02 0.920E-02
DAV: 19 -0.242890924513E+04 -0.38383E-04 -0.29568E-05 1743 0.804E-03 0.959E-02
DAV: 20 -0.242890924060E+04 0.45303E-05 -0.45915E-06 1050 0.225E-03
28 F= -.24289092E+04 E0= -.24289194E+04 d E =-.231983E-02
trial-energy change: -0.002320 1 .order -0.001963 -0.002660 -0.001266
step: 0.5824(harm= 0.8532) dis= 0.00376 next Energy= -2428.909442 (dE=-0.252E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890949700E+04 -0.25187E-03 -0.41856E-02 1704 0.243E-01 0.109E-01
DAV: 2 -0.242890922451E+04 0.27249E-03 -0.16531E-03 2346 0.616E-02 0.691E-02
DAV: 3 -0.242890909658E+04 0.12792E-03 -0.11505E-03 2013 0.395E-02 0.554E-02
DAV: 4 -0.242890896586E+04 0.13072E-03 -0.31461E-04 2211 0.244E-02 0.328E-02
DAV: 5 -0.242890878975E+04 0.17612E-03 -0.83063E-05 2031 0.267E-02 0.308E-02
DAV: 6 -0.242890871747E+04 0.72273E-04 -0.15678E-04 2013 0.174E-02 0.308E-02
DAV: 7 -0.242890871458E+04 0.28912E-05 -0.26008E-05 1491 0.539E-03
29 F= -.24289087E+04 E0= -.24289217E+04 d E =-.179381E-02
curvature: -1.14 expect dE=-0.501E-02 dE for cont linesearch -0.958E-04
ZBRENT: increasing intervall
opt : 0.8529 next Energy= -2428.908788 (dE=-0.187E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890834769E+04 0.36979E-03 -0.16724E-01 1704 0.487E-01 0.112E-01
DAV: 2 -0.242890833576E+04 0.11927E-04 -0.41016E-03 2049 0.796E-02 0.751E-02
DAV: 3 -0.242890792843E+04 0.40733E-03 -0.53438E-04 2067 0.399E-02 0.765E-02
DAV: 4 -0.242890835403E+04 -0.42560E-03 -0.24133E-04 2094 0.328E-02 0.738E-02
DAV: 5 -0.242890864883E+04 -0.29480E-03 -0.48802E-04 2418 0.401E-02 0.634E-02
DAV: 6 -0.242890889705E+04 -0.24822E-03 -0.73778E-04 2193 0.430E-02 0.533E-02
DAV: 7 -0.242890936921E+04 -0.47216E-03 -0.52377E-04 2814 0.782E-02 0.521E-02
DAV: 8 -0.242891018878E+04 -0.81956E-03 -0.14768E-03 2292 0.104E-01 0.874E-02
DAV: 9 -0.242891034187E+04 -0.15310E-03 -0.16893E-03 1914 0.386E-02 0.130E-01
DAV: 10 -0.242891031004E+04 0.31829E-04 -0.20390E-05 1653 0.552E-03 0.132E-01
DAV: 11 -0.242891023817E+04 0.71873E-04 -0.43186E-06 1320 0.710E-03 0.131E-01
DAV: 12 -0.242890935736E+04 0.88081E-03 -0.45050E-04 2688 0.963E-02 0.142E-01
DAV: 13 -0.242890909009E+04 0.26727E-03 -0.10583E-03 2049 0.510E-02 0.152E-01
DAV: 14 -0.242890905500E+04 0.35086E-04 -0.35733E-04 2058 0.237E-02 0.145E-01
DAV: 15 -0.242890906613E+04 -0.11125E-04 -0.25367E-05 1455 0.502E-03 0.138E-01
DAV: 16 -0.242890905734E+04 0.87900E-05 -0.15378E-06 1032 0.169E-03
30 F= -.24289091E+04 E0= -.24289218E+04 d E =-.213657E-02
curvature: -0.87 expect dE=-0.792E-02 dE for cont linesearch -0.693E-05
trial: gam= 1.89738 g(F)= 0.905E-02 g(S)= 0.000E+00 ort =-0.476E-03 (trialstep = 0.137E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890977001E+04 -0.70389E-03 -0.16337E-01 1704 0.476E-01 0.163E-01
DAV: 2 -0.242890961835E+04 0.15167E-03 -0.42283E-03 2058 0.858E-02 0.103E-01
DAV: 3 -0.242890924614E+04 0.37220E-03 -0.13959E-03 2049 0.565E-02 0.798E-02
DAV: 4 -0.242890887519E+04 0.37095E-03 -0.38199E-04 2193 0.331E-02 0.781E-02
DAV: 5 -0.242890897906E+04 -0.10387E-03 -0.15928E-04 1950 0.127E-02 0.731E-02
DAV: 6 -0.242890968831E+04 -0.70925E-03 -0.10701E-03 2868 0.839E-02 0.673E-02
DAV: 7 -0.242891014803E+04 -0.45972E-03 -0.20548E-03 2040 0.647E-02 0.955E-02
DAV: 8 -0.242891039864E+04 -0.25061E-03 -0.39342E-04 2229 0.408E-02 0.103E-01
DAV: 9 -0.242891078889E+04 -0.39025E-03 -0.27530E-04 2517 0.552E-02 0.117E-01
DAV: 10 -0.242891102567E+04 -0.23678E-03 -0.46526E-04 2067 0.314E-02 0.137E-01
DAV: 11 -0.242891071205E+04 0.31363E-03 -0.15443E-04 2211 0.373E-02 0.143E-01
DAV: 12 -0.242891021530E+04 0.49674E-03 -0.43139E-04 2292 0.614E-02 0.128E-01
DAV: 13 -0.242890995100E+04 0.26430E-03 -0.83534E-04 2049 0.477E-02 0.998E-02
DAV: 14 -0.242890976400E+04 0.18700E-03 -0.21312E-04 2202 0.324E-02 0.961E-02
DAV: 15 -0.242890960577E+04 0.15823E-03 -0.13313E-04 1986 0.238E-02 0.926E-02
DAV: 16 -0.242890966244E+04 -0.56670E-04 -0.61461E-05 1959 0.971E-03 0.841E-02
DAV: 17 -0.242890965138E+04 0.11068E-04 -0.25252E-06 1023 0.222E-03 0.858E-02
DAV: 18 -0.242890967817E+04 -0.26791E-04 -0.57269E-07 987 0.334E-03 0.850E-02
DAV: 19 -0.242890983567E+04 -0.15750E-03 -0.74563E-05 1995 0.214E-02 0.958E-02
DAV: 20 -0.242891014089E+04 -0.30523E-03 -0.11260E-04 2490 0.451E-02 0.103E-01
DAV: 21 -0.242891043799E+04 -0.29710E-03 -0.28092E-04 2292 0.525E-02 0.104E-01
DAV: 22 -0.242891067208E+04 -0.23409E-03 -0.44052E-04 2148 0.388E-02 0.118E-01
DAV: 23 -0.242891073954E+04 -0.67466E-04 -0.14846E-04 2040 0.146E-02 0.130E-01
DAV: 24 -0.242891083741E+04 -0.97868E-04 -0.10072E-05 1536 0.131E-02 0.131E-01
DAV: 25 -0.242891071982E+04 0.11760E-03 -0.77063E-06 1554 0.147E-02 0.132E-01
DAV: 26 -0.242891057909E+04 0.14073E-03 -0.26845E-05 1752 0.179E-02 0.129E-01
DAV: 27 -0.242891045798E+04 0.12111E-03 -0.63359E-05 2013 0.180E-02 0.126E-01
DAV: 28 -0.242891031657E+04 0.14141E-03 -0.50017E-05 2103 0.220E-02 0.121E-01
DAV: 29 -0.242891005350E+04 0.26307E-03 -0.57980E-05 2094 0.391E-02 0.119E-01
DAV: 30 -0.242891003554E+04 0.17954E-04 -0.24913E-04 1986 0.154E-02 0.103E-01
DAV: 31 -0.242890984808E+04 0.18747E-03 -0.21963E-05 1905 0.258E-02 0.106E-01
DAV: 32 -0.242890989108E+04 -0.43005E-04 -0.30229E-05 1815 0.693E-03 0.977E-02
DAV: 33 -0.242890988228E+04 0.88003E-05 -0.38342E-06 1050 0.232E-03
31 F= -.24289099E+04 E0= -.24289229E+04 d E =-.824942E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000825 1 .order -0.001001 -0.001117 -0.000885
step: 0.5485(harm= 0.6596) dis= 0.00649 next Energy= -2428.911745 (dE=-0.269E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890883760E+04 0.10535E-02 -0.14703E+00 1704 0.143E+00 0.288E-01
DAV: 2 -0.242891118363E+04 -0.23460E-02 -0.32501E-02 1995 0.198E-01 0.164E-01
DAV: 3 -0.242891066810E+04 0.51554E-03 -0.16377E-03 2058 0.573E-02 0.112E-01
DAV: 4 -0.242890962116E+04 0.10469E-02 -0.58889E-04 2436 0.615E-02 0.131E-01
DAV: 5 -0.242890988074E+04 -0.25959E-03 -0.49987E-04 1923 0.242E-02 0.120E-01
DAV: 6 -0.242891024564E+04 -0.36489E-03 -0.27188E-04 2193 0.313E-02 0.902E-02
DAV: 7 -0.242891085364E+04 -0.60801E-03 -0.15182E-03 2076 0.571E-02 0.122E-01
DAV: 8 -0.242891118448E+04 -0.33083E-03 -0.45337E-04 2067 0.422E-02 0.108E-01
DAV: 9 -0.242891137301E+04 -0.18854E-03 -0.23143E-04 2130 0.318E-02 0.106E-01
DAV: 10 -0.242891146241E+04 -0.89393E-04 -0.10543E-04 2013 0.191E-02 0.105E-01
DAV: 11 -0.242891152416E+04 -0.61753E-04 -0.13019E-05 1608 0.142E-02 0.973E-02
DAV: 12 -0.242891170226E+04 -0.17810E-03 -0.78265E-05 2247 0.424E-02 0.744E-02
DAV: 13 -0.242891181616E+04 -0.11390E-03 -0.23227E-04 1995 0.224E-02 0.784E-02
DAV: 14 -0.242891178816E+04 0.28004E-04 -0.62879E-05 1923 0.957E-03 0.876E-02
DAV: 15 -0.242891178971E+04 -0.15533E-05 -0.21296E-06 1023 0.152E-03
32 F= -.24289118E+04 E0= -.24289228E+04 d E =-.273237E-02
curvature: -4.26 expect dE=-0.384E-01 dE for cont linesearch -0.304E-04
trial: gam= 0.54682 g(F)= 0.901E-02 g(S)= 0.000E+00 ort = 0.887E-03 (trialstep = 0.219E+00)
search vector abs. value= 0.430E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891311373E+04 -0.13256E-02 -0.18435E-01 1704 0.511E-01 0.142E-01
DAV: 2 -0.242891322509E+04 -0.11136E-03 -0.50930E-03 2049 0.862E-02 0.849E-02
DAV: 3 -0.242891309233E+04 0.13277E-03 -0.11729E-03 2040 0.378E-02 0.617E-02
DAV: 4 -0.242891296987E+04 0.12246E-03 -0.43216E-04 2256 0.241E-02 0.411E-02
DAV: 5 -0.242891277122E+04 0.19864E-03 -0.13858E-04 2094 0.283E-02 0.374E-02
DAV: 6 -0.242891277327E+04 -0.20471E-05 -0.12819E-04 1905 0.107E-02 0.351E-02
DAV: 7 -0.242891277455E+04 -0.12816E-05 -0.17203E-06 1059 0.163E-03
33 F= -.24289128E+04 E0= -.24289265E+04 d E =-.984838E-03
trial-energy change: -0.000985 1 .order -0.001626 -0.002083 -0.001170
step: 0.5003(harm= 0.5003) dis= 0.00320 next Energy= -2428.914165 (dE=-0.238E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891294983E+04 -0.17656E-03 -0.30268E-01 1704 0.656E-01 0.161E-01
DAV: 2 -0.242891320191E+04 -0.25208E-03 -0.76086E-03 2049 0.103E-01 0.992E-02
DAV: 3 -0.242891272838E+04 0.47353E-03 -0.10033E-03 2076 0.474E-02 0.943E-02
DAV: 4 -0.242891247905E+04 0.24934E-03 -0.36948E-04 2094 0.255E-02 0.927E-02
DAV: 5 -0.242891273960E+04 -0.26055E-03 -0.63978E-05 2040 0.160E-02 0.834E-02
DAV: 6 -0.242891329327E+04 -0.55367E-03 -0.50333E-04 2544 0.579E-02 0.636E-02
DAV: 7 -0.242891369690E+04 -0.40363E-03 -0.11049E-03 2355 0.652E-02 0.553E-02
DAV: 8 -0.242891401821E+04 -0.32131E-03 -0.53652E-04 2130 0.556E-02 0.524E-02
DAV: 9 -0.242891442353E+04 -0.40532E-03 -0.30208E-04 2670 0.664E-02 0.608E-02
DAV: 10 -0.242891468123E+04 -0.25770E-03 -0.75499E-04 2040 0.362E-02 0.795E-02
DAV: 11 -0.242891463825E+04 0.42975E-04 -0.11823E-04 2013 0.122E-02 0.832E-02
DAV: 12 -0.242891398650E+04 0.65176E-03 -0.29192E-04 2517 0.851E-02 0.852E-02
DAV: 13 -0.242891341896E+04 0.56754E-03 -0.12317E-03 2301 0.841E-02 0.935E-02
DAV: 14 -0.242891312675E+04 0.29221E-03 -0.11558E-03 2058 0.538E-02 0.939E-02
DAV: 15 -0.242891248766E+04 0.63909E-03 -0.13088E-04 2634 0.528E-02 0.133E-01
DAV: 16 -0.242891316783E+04 -0.68018E-03 -0.25055E-04 2346 0.553E-02 0.754E-02
DAV: 17 -0.242891348446E+04 -0.31663E-03 -0.25087E-04 2247 0.394E-02 0.582E-02
DAV: 18 -0.242891373476E+04 -0.25030E-03 -0.28298E-04 2292 0.415E-02 0.518E-02
DAV: 19 -0.242891396392E+04 -0.22916E-03 -0.15416E-04 2364 0.419E-02 0.486E-02
DAV: 20 -0.242891415416E+04 -0.19024E-03 -0.26037E-04 2157 0.349E-02 0.563E-02
DAV: 21 -0.242891430065E+04 -0.14649E-03 -0.58782E-05 2085 0.254E-02 0.585E-02
DAV: 22 -0.242891434866E+04 -0.48008E-04 -0.91347E-05 1968 0.116E-02 0.666E-02
DAV: 23 -0.242891436299E+04 -0.14332E-04 -0.30148E-06 1086 0.296E-03 0.664E-02
DAV: 24 -0.242891436934E+04 -0.63502E-05 -0.11003E-06 1023 0.150E-03
34 F= -.24289144E+04 E0= -.24289249E+04 d E =-.257963E-02
curvature: -1.13 expect dE=-0.564E-02 dE for cont linesearch -0.383E-05
trial: gam= 0.59776 g(F)= 0.498E-02 g(S)= 0.000E+00 ort = 0.381E-03 (trialstep = 0.276E+00)
search vector abs. value= 0.208E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891530503E+04 -0.94203E-03 -0.12540E-01 1704 0.424E-01 0.121E-01
DAV: 2 -0.242891520694E+04 0.98090E-04 -0.38022E-03 2103 0.790E-02 0.777E-02
DAV: 3 -0.242891502758E+04 0.17936E-03 -0.13279E-03 2040 0.406E-02 0.599E-02
DAV: 4 -0.242891483073E+04 0.19685E-03 -0.29667E-04 2166 0.288E-02 0.418E-02
DAV: 5 -0.242891450208E+04 0.32865E-03 -0.14100E-04 2301 0.387E-02 0.447E-02
DAV: 6 -0.242891484663E+04 -0.34455E-03 -0.13467E-04 2301 0.409E-02 0.379E-02
DAV: 7 -0.242891517183E+04 -0.32520E-03 -0.47816E-04 2445 0.511E-02 0.421E-02
DAV: 8 -0.242891614140E+04 -0.96957E-03 -0.11101E-03 2553 0.120E-01 0.760E-02
DAV: 9 -0.242891469227E+04 0.14491E-02 -0.15815E-03 2598 0.164E-01 0.725E-02
DAV: 10 -0.242891416698E+04 0.52529E-03 -0.21697E-03 2355 0.727E-02 0.668E-02
DAV: 11 -0.242891533740E+04 -0.11704E-02 -0.88331E-04 2652 0.149E-01 0.427E-02
DAV: 12 -0.242891833420E+04 -0.29968E-02 -0.61030E-03 2643 0.243E-01 0.140E-01
DAV: 13 -0.242891658545E+04 0.17488E-02 -0.33233E-03 2094 0.133E-01 0.153E-01
DAV: 14 -0.242891772295E+04 -0.11375E-02 -0.37153E-04 2013 0.733E-02 0.162E-01
DAV: 15 -0.242891850976E+04 -0.78681E-03 -0.75549E-04 2022 0.474E-02 0.187E-01
DAV: 16 -0.242891850720E+04 0.25646E-05 -0.34277E-04 1968 0.189E-02 0.202E-01
DAV: 17 -0.242891824103E+04 0.26616E-03 -0.59832E-06 1473 0.142E-02 0.203E-01
DAV: 18 -0.242891627010E+04 0.19709E-02 -0.83967E-04 2580 0.131E-01 0.203E-01
DAV: 19 -0.242891554265E+04 0.72745E-03 -0.21095E-03 2130 0.842E-02 0.185E-01
DAV: 20 -0.242891574641E+04 -0.20376E-03 -0.89696E-04 1932 0.299E-02 0.153E-01
DAV: 21 -0.242891571256E+04 0.33854E-04 -0.16713E-05 1572 0.546E-03 0.153E-01
DAV: 22 -0.242891570737E+04 0.51840E-05 -0.48062E-06 1068 0.219E-03
35 F= -.24289157E+04 E0= -.24289264E+04 d E =-.133803E-02
trial-energy change: -0.001338 1 .order -0.001116 -0.001435 -0.000797
step: 0.3667(harm= 0.6194) dis= 0.00149 next Energy= -2428.915847 (dE=-0.148E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891588013E+04 -0.16757E-03 -0.13689E-02 1716 0.140E-01 0.160E-01
DAV: 2 -0.242891518809E+04 0.69204E-03 -0.27844E-03 2391 0.808E-02 0.840E-02
DAV: 3 -0.242891499137E+04 0.19672E-03 -0.23733E-03 2022 0.519E-02 0.792E-02
DAV: 4 -0.242891473587E+04 0.25550E-03 -0.69096E-04 2193 0.317E-02 0.477E-02
DAV: 5 -0.242891456842E+04 0.16745E-03 -0.18630E-04 1995 0.214E-02 0.497E-02
DAV: 6 -0.242891481022E+04 -0.24180E-03 -0.73270E-05 2049 0.245E-02 0.486E-02
DAV: 7 -0.242891594597E+04 -0.11358E-02 -0.16552E-03 2850 0.162E-01 0.565E-02
DAV: 8 -0.242891641642E+04 -0.47045E-03 -0.29539E-03 1959 0.467E-02 0.914E-02
DAV: 9 -0.242891630525E+04 0.11117E-03 -0.14904E-04 2031 0.163E-02 0.105E-01
DAV: 10 -0.242891567164E+04 0.63360E-03 -0.16729E-04 2400 0.607E-02 0.937E-02
DAV: 11 -0.242891491384E+04 0.75780E-03 -0.71851E-04 2337 0.882E-02 0.103E-01
DAV: 12 -0.242891465524E+04 0.25860E-03 -0.94977E-04 2058 0.511E-02 0.111E-01
DAV: 13 -0.242891466675E+04 -0.11515E-04 -0.30235E-04 1905 0.175E-02 0.105E-01
DAV: 14 -0.242891466449E+04 0.22604E-05 -0.76821E-06 1212 0.270E-03
36 F= -.24289147E+04 E0= -.24289286E+04 d E =-.295148E-03
curvature: -0.57 expect dE=-0.210E-02 dE for cont linesearch -0.523E-04
ZBRENT: increasing intervall
opt : 0.5489 next Energy= -2428.914642 (dE=-0.273E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891483663E+04 -0.16988E-03 -0.54807E-02 1704 0.281E-01 0.126E-01
DAV: 2 -0.242891421599E+04 0.62064E-03 -0.21754E-03 2436 0.732E-02 0.972E-02
DAV: 3 -0.242891365885E+04 0.55714E-03 -0.12364E-03 2049 0.491E-02 0.101E-01
DAV: 4 -0.242891363146E+04 0.27386E-04 -0.24929E-04 1932 0.168E-02 0.101E-01
DAV: 5 -0.242891362710E+04 0.43642E-05 -0.33497E-06 1239 0.188E-03
37 F= -.24289136E+04 E0= -.24289314E+04 d E =0.742247E-03
curvature: 0.25 expect dE= 0.218E-02 dE for cont linesearch 0.489E-05
trial: gam= 1.90178 g(F)= 0.889E-02 g(S)= 0.000E+00 ort =-0.644E-03 (trialstep = 0.841E-01)
search vector abs. value= 0.816E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891454586E+04 -0.91440E-03 -0.43741E-02 1716 0.253E-01 0.116E-01
DAV: 2 -0.242891367738E+04 0.86849E-03 -0.23117E-03 2247 0.671E-02 0.131E-01
DAV: 3 -0.242891351052E+04 0.16685E-03 -0.45884E-04 2013 0.211E-02 0.129E-01
DAV: 4 -0.242891385198E+04 -0.34146E-03 -0.29002E-05 1887 0.150E-02 0.120E-01
DAV: 5 -0.242891513033E+04 -0.12783E-02 -0.16542E-03 2778 0.985E-02 0.809E-02
DAV: 6 -0.242891583562E+04 -0.70529E-03 -0.16224E-03 2238 0.826E-02 0.874E-02
DAV: 7 -0.242891616718E+04 -0.33156E-03 -0.11384E-03 2049 0.425E-02 0.910E-02
DAV: 8 -0.242891614169E+04 0.25482E-04 -0.96326E-05 1977 0.101E-02 0.922E-02
DAV: 9 -0.242891609398E+04 0.47712E-04 -0.26737E-06 1356 0.615E-03 0.925E-02
DAV: 10 -0.242891502776E+04 0.10662E-02 -0.36773E-04 2571 0.106E-01 0.122E-01
DAV: 11 -0.242891631332E+04 -0.12856E-02 -0.29850E-04 2598 0.137E-01 0.762E-02
DAV: 12 -0.242891779652E+04 -0.14832E-02 -0.24949E-03 2364 0.132E-01 0.106E-01
DAV: 13 -0.242891908853E+04 -0.12920E-02 -0.25585E-03 2076 0.814E-02 0.153E-01
DAV: 14 -0.242891760934E+04 0.14792E-02 -0.11287E-03 2103 0.901E-02 0.145E-01
DAV: 15 -0.242891638039E+04 0.12289E-02 -0.14765E-03 2364 0.102E-01 0.125E-01
DAV: 16 -0.242891537225E+04 0.10081E-02 -0.20018E-03 2346 0.113E-01 0.113E-01
DAV: 17 -0.242891250356E+04 0.28687E-02 -0.14531E-03 2436 0.177E-01 0.229E-01
DAV: 18 -0.242891481723E+04 -0.23137E-02 -0.30188E-03 2094 0.112E-01 0.871E-02
DAV: 19 -0.242891444516E+04 0.37207E-03 -0.14907E-04 1905 0.341E-02 0.117E-01
DAV: 20 -0.242891344279E+04 0.10024E-02 -0.13040E-04 2229 0.530E-02 0.169E-01
DAV: 21 -0.242891351437E+04 -0.71585E-04 -0.34042E-04 1923 0.160E-02 0.153E-01
DAV: 22 -0.242891408682E+04 -0.57244E-03 -0.52848E-05 2040 0.318E-02 0.129E-01
DAV: 23 -0.242891517772E+04 -0.10909E-02 -0.58016E-04 2688 0.877E-02 0.944E-02
DAV: 24 -0.242891626674E+04 -0.10890E-02 -0.13379E-03 2400 0.138E-01 0.845E-02
DAV: 25 -0.242891684856E+04 -0.58182E-03 -0.29143E-03 2040 0.597E-02 0.136E-01
DAV: 26 -0.242891700097E+04 -0.15241E-03 -0.15797E-04 2076 0.188E-02 0.141E-01
DAV: 27 -0.242891701819E+04 -0.17217E-04 -0.37876E-05 1896 0.636E-03 0.148E-01
DAV: 28 -0.242891701455E+04 0.36336E-05 -0.66955E-07 1068 0.940E-04
38 F= -.24289170E+04 E0= -.24289270E+04 d E =-.338746E-02
trial-energy change: -0.003387 1 .order -0.000484 -0.000645 -0.000324
step: 0.0856(harm= 0.1688) dis= 0.00064 next Energy= -2428.917017 (dE=-0.339E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891692704E+04 0.91150E-04 -0.14667E-05 1374 0.852E-03 0.143E-01
DAV: 2 -0.242891617393E+04 0.75311E-03 -0.20881E-03 2490 0.787E-02 0.760E-02
DAV: 3 -0.242891593824E+04 0.23568E-03 -0.19423E-03 2031 0.512E-02 0.721E-02
DAV: 4 -0.242891570330E+04 0.23495E-03 -0.61432E-04 2256 0.318E-02 0.431E-02
DAV: 5 -0.242891544545E+04 0.25785E-03 -0.13661E-04 2031 0.292E-02 0.441E-02
DAV: 6 -0.242891595985E+04 -0.51440E-03 -0.15073E-04 2355 0.590E-02 0.429E-02
DAV: 7 -0.242891876211E+04 -0.28023E-02 -0.44194E-03 2841 0.257E-01 0.120E-01
DAV: 8 -0.242891601742E+04 0.27447E-02 -0.29611E-03 2571 0.227E-01 0.728E-02
DAV: 9 -0.242891528829E+04 0.72914E-03 -0.30338E-03 2544 0.994E-02 0.585E-02
DAV: 10 -0.242891323371E+04 0.20546E-02 -0.19039E-03 2634 0.143E-01 0.147E-01
DAV: 11 -0.242891528501E+04 -0.20513E-02 -0.18486E-03 2490 0.139E-01 0.589E-02
DAV: 12 -0.242891569016E+04 -0.40516E-03 -0.15605E-03 2076 0.505E-02 0.514E-02
DAV: 13 -0.242891673087E+04 -0.10407E-02 -0.81220E-04 2994 0.132E-01 0.695E-02
DAV: 14 -0.242891724208E+04 -0.51121E-03 -0.24703E-03 1977 0.497E-02 0.118E-01
DAV: 15 -0.242891799058E+04 -0.74850E-03 -0.21692E-04 2706 0.559E-02 0.137E-01
DAV: 16 -0.242891813849E+04 -0.14792E-03 -0.25510E-04 2040 0.161E-02 0.146E-01
DAV: 17 -0.242891833638E+04 -0.19788E-03 -0.57618E-06 1491 0.134E-02 0.148E-01
DAV: 18 -0.242891855881E+04 -0.22243E-03 -0.34108E-05 1770 0.147E-02 0.152E-01
DAV: 19 -0.242891872616E+04 -0.16735E-03 -0.45511E-05 1914 0.117E-02 0.160E-01
DAV: 20 -0.242891871320E+04 0.12964E-04 -0.13223E-05 1185 0.368E-03 0.162E-01
DAV: 21 -0.242891871407E+04 -0.87422E-06 -0.83870E-07 1005 0.952E-04
39 F= -.24289187E+04 E0= -.24289276E+04 d E =-.508697E-02
curvature: -0.03 expect dE=-0.134E-03 dE for cont linesearch -0.421E-05
ZBRENT: increasing intervall
opt : 0.0886 next Energy= -2428.918722 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891872560E+04 -0.12406E-04 -0.55512E-05 1500 0.895E-03 0.162E-01
DAV: 2 -0.242891726917E+04 0.14564E-02 -0.29233E-03 2787 0.101E-01 0.915E-02
DAV: 3 -0.242891685144E+04 0.41773E-03 -0.37019E-03 2049 0.675E-02 0.878E-02
DAV: 4 -0.242891645456E+04 0.39688E-03 -0.92336E-04 2094 0.448E-02 0.472E-02
DAV: 5 -0.242891598923E+04 0.46533E-03 -0.26185E-04 2166 0.495E-02 0.378E-02
DAV: 6 -0.242891455655E+04 0.14327E-02 -0.71978E-04 2562 0.128E-01 0.873E-02
DAV: 7 -0.242891885068E+04 -0.42941E-02 -0.22706E-03 2796 0.382E-01 0.107E-01
DAV: 8 -0.242891731387E+04 0.15368E-02 -0.15563E-03 2283 0.128E-01 0.826E-02
DAV: 9 -0.242891822529E+04 -0.91142E-03 -0.73306E-04 1959 0.644E-02 0.950E-02
DAV: 10 -0.242891940183E+04 -0.11765E-02 -0.80566E-04 2193 0.693E-02 0.126E-01
DAV: 11 -0.242891970038E+04 -0.29855E-03 -0.13304E-03 1923 0.354E-02 0.165E-01
DAV: 12 -0.242891926554E+04 0.43483E-03 -0.39960E-05 1914 0.208E-02 0.158E-01
DAV: 13 -0.242891956671E+04 -0.30117E-03 -0.21837E-05 1743 0.137E-02 0.161E-01
DAV: 14 -0.242892553405E+04 -0.59673E-02 -0.39300E-03 2832 0.201E-01 0.299E-01
DAV: 15 -0.242892595843E+04 -0.42438E-03 -0.40104E-03 1923 0.503E-02 0.350E-01
DAV: 16 -0.242892415192E+04 0.18065E-02 -0.13750E-04 2247 0.485E-02 0.330E-01
DAV: 17 -0.242892098157E+04 0.31703E-02 -0.11780E-03 2337 0.101E-01 0.276E-01
DAV: 18 -0.242891829478E+04 0.26868E-02 -0.20283E-03 2337 0.128E-01 0.239E-01
DAV: 19 -0.242891755151E+04 0.74327E-03 -0.21338E-03 2067 0.849E-02 0.251E-01
DAV: 20 -0.242891765591E+04 -0.10440E-03 -0.97380E-04 1923 0.300E-02 0.212E-01
DAV: 21 -0.242891755057E+04 0.10533E-03 -0.16272E-05 1644 0.765E-03 0.211E-01
DAV: 22 -0.242891753874E+04 0.11829E-04 -0.11268E-05 1221 0.357E-03 0.208E-01
DAV: 23 -0.242891728513E+04 0.25361E-03 -0.24168E-05 1851 0.225E-02 0.216E-01
DAV: 24 -0.242891698419E+04 0.30095E-03 -0.26145E-04 2184 0.465E-02 0.263E-01
DAV: 25 -0.242891689855E+04 0.85637E-04 -0.26407E-04 1851 0.138E-02 0.235E-01
DAV: 26 -0.242891694502E+04 -0.46465E-04 -0.43269E-06 1374 0.614E-03 0.230E-01
DAV: 27 -0.242891660921E+04 0.33581E-03 -0.37816E-05 2076 0.352E-02 0.238E-01
DAV: 28 -0.242891513975E+04 0.14695E-02 -0.10232E-03 2868 0.123E-01 0.220E-01
DAV: 29 -0.242891439493E+04 0.74482E-03 -0.22509E-03 2040 0.712E-02 0.220E-01
DAV: 30 -0.242891512897E+04 -0.73404E-03 -0.68546E-04 2094 0.514E-02 0.160E-01
DAV: 31 -0.242891563610E+04 -0.50713E-03 -0.31903E-04 2256 0.559E-02 0.140E-01
DAV: 32 -0.242891651817E+04 -0.88207E-03 -0.67618E-04 2526 0.114E-01 0.120E-01
DAV: 33 -0.242891729939E+04 -0.78123E-03 -0.20517E-03 2085 0.750E-02 0.147E-01
DAV: 34 -0.242891749599E+04 -0.19660E-03 -0.76603E-04 1950 0.291E-02 0.181E-01
DAV: 35 -0.242891764036E+04 -0.14437E-03 -0.16110E-05 1635 0.133E-02 0.184E-01
DAV: 36 -0.242891796672E+04 -0.32636E-03 -0.45307E-05 2031 0.273E-02 0.191E-01
DAV: 37 -0.242891806850E+04 -0.10178E-03 -0.10616E-04 1968 0.112E-02 0.201E-01
DAV: 38 -0.242891806495E+04 0.35544E-05 -0.83447E-06 1122 0.295E-03
40 F= -.24289181E+04 E0= -.24289273E+04 d E =-.443785E-02
curvature: -0.06 expect dE=-0.253E-03 dE for cont linesearch -0.926E-05
ZBRENT: increasing intervall
opt : 0.0946 next Energy= -2428.918087 (dE=-0.446E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891812346E+04 -0.54957E-04 -0.22184E-04 1779 0.182E-02 0.200E-01
DAV: 2 -0.242891678910E+04 0.13344E-02 -0.35491E-03 2769 0.103E-01 0.110E-01
DAV: 3 -0.242891650002E+04 0.28908E-03 -0.40014E-03 2031 0.667E-02 0.997E-02
DAV: 4 -0.242891617317E+04 0.32685E-03 -0.11489E-03 2103 0.402E-02 0.469E-02
DAV: 5 -0.242891581813E+04 0.35503E-03 -0.25525E-04 2049 0.400E-02 0.404E-02
DAV: 6 -0.242891519055E+04 0.62758E-03 -0.30744E-04 2508 0.669E-02 0.547E-02
DAV: 7 -0.242891668610E+04 -0.14955E-02 -0.89884E-04 2769 0.176E-01 0.540E-02
DAV: 8 -0.242891667648E+04 0.96185E-05 -0.10452E-03 1959 0.276E-02 0.705E-02
DAV: 9 -0.242891779099E+04 -0.11145E-02 -0.52128E-04 2211 0.894E-02 0.772E-02
DAV: 10 -0.242891570437E+04 0.20866E-02 -0.68264E-04 2526 0.186E-01 0.658E-02
DAV: 11 -0.242891609251E+04 -0.38814E-03 -0.10221E-03 1968 0.359E-02 0.113E-01
DAV: 12 -0.242891665498E+04 -0.56247E-03 -0.34837E-04 2427 0.585E-02 0.130E-01
DAV: 13 -0.242891668210E+04 -0.27113E-04 -0.60016E-04 1914 0.258E-02 0.171E-01
DAV: 14 -0.242891682565E+04 -0.14355E-03 -0.24991E-05 1716 0.147E-02 0.170E-01
DAV: 15 -0.242891744335E+04 -0.61770E-03 -0.20736E-04 2481 0.557E-02 0.181E-01
DAV: 16 -0.242891850404E+04 -0.10607E-02 -0.10500E-03 2355 0.692E-02 0.232E-01
DAV: 17 -0.242891880067E+04 -0.29664E-03 -0.87472E-04 1923 0.295E-02 0.270E-01
DAV: 18 -0.242891898484E+04 -0.18417E-03 -0.26415E-05 1788 0.882E-03 0.280E-01
DAV: 19 -0.242891860903E+04 0.37581E-03 -0.15832E-05 1689 0.186E-02 0.274E-01
DAV: 20 -0.242891839351E+04 0.21552E-03 -0.82882E-05 1941 0.116E-02 0.258E-01
DAV: 21 -0.242891711164E+04 0.12819E-02 -0.48221E-04 2850 0.737E-02 0.211E-01
DAV: 22 -0.242891625023E+04 0.86141E-03 -0.18307E-03 2256 0.771E-02 0.142E-01
DAV: 23 -0.242891542892E+04 0.82131E-03 -0.13361E-03 2445 0.911E-02 0.960E-02
DAV: 24 -0.242891549610E+04 -0.67185E-04 -0.11610E-03 1932 0.356E-02 0.784E-02
DAV: 25 -0.242891512339E+04 0.37271E-03 -0.80533E-05 2373 0.364E-02 0.865E-02
DAV: 26 -0.242891564647E+04 -0.52308E-03 -0.91854E-05 2355 0.530E-02 0.672E-02
DAV: 27 -0.242891625405E+04 -0.60758E-03 -0.62215E-04 2607 0.733E-02 0.786E-02
DAV: 28 -0.242891659241E+04 -0.33836E-03 -0.69775E-04 2049 0.411E-02 0.962E-02
DAV: 29 -0.242891733693E+04 -0.74452E-03 -0.25137E-04 2409 0.713E-02 0.115E-01
DAV: 30 -0.242891760031E+04 -0.26338E-03 -0.78217E-04 2004 0.288E-02 0.141E-01
DAV: 31 -0.242891797139E+04 -0.37108E-03 -0.32325E-05 2022 0.284E-02 0.144E-01
DAV: 32 -0.242891840613E+04 -0.43474E-03 -0.12325E-04 2130 0.289E-02 0.154E-01
DAV: 33 -0.242891859905E+04 -0.19292E-03 -0.13931E-04 1995 0.157E-02 0.166E-01
DAV: 34 -0.242891843301E+04 0.16603E-03 -0.23870E-05 1671 0.102E-02 0.165E-01
DAV: 35 -0.242891830793E+04 0.12508E-03 -0.17336E-05 1644 0.812E-03 0.161E-01
DAV: 36 -0.242891784267E+04 0.46526E-03 -0.56265E-05 2193 0.290E-02 0.147E-01
DAV: 37 -0.242891744264E+04 0.40003E-03 -0.21251E-04 2238 0.310E-02 0.128E-01
DAV: 38 -0.242891685267E+04 0.58997E-03 -0.11583E-04 2229 0.498E-02 0.113E-01
DAV: 39 -0.242891603076E+04 0.82191E-03 -0.68214E-04 2436 0.846E-02 0.898E-02
DAV: 40 -0.242891560908E+04 0.42168E-03 -0.13287E-03 2112 0.688E-02 0.694E-02
DAV: 41 -0.242891542476E+04 0.18432E-03 -0.58854E-04 2076 0.375E-02 0.672E-02
DAV: 42 -0.242891538310E+04 0.41660E-04 -0.75931E-05 1959 0.100E-02 0.675E-02
DAV: 43 -0.242891479971E+04 0.58339E-03 -0.11171E-04 2436 0.525E-02 0.925E-02
DAV: 44 -0.242891471383E+04 0.85877E-04 -0.25361E-04 1968 0.145E-02 0.902E-02
DAV: 45 -0.242891470400E+04 0.98242E-05 -0.14012E-05 1473 0.389E-03
41 F= -.24289147E+04 E0= -.24289306E+04 d E =-.107691E-02
curvature: -0.15 expect dE=-0.101E-02 dE for cont linesearch -0.476E-04
ZBRENT: increasing intervall
opt : 0.1067 next Energy= -2428.914785 (dE=-0.116E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891475973E+04 -0.45901E-04 -0.88848E-04 1779 0.358E-02 0.912E-02
DAV: 2 -0.242891379479E+04 0.96494E-03 -0.76687E-04 2598 0.552E-02 0.119E-01
DAV: 3 -0.242891481111E+04 -0.10163E-02 -0.40501E-04 2535 0.524E-02 0.105E-01
DAV: 4 -0.242891553261E+04 -0.72150E-03 -0.22050E-03 2634 0.807E-02 0.675E-02
DAV: 5 -0.242891630711E+04 -0.77450E-03 -0.14336E-03 2373 0.963E-02 0.861E-02
DAV: 6 -0.242891583505E+04 0.47207E-03 -0.97150E-04 2085 0.675E-02 0.106E-01
DAV: 7 -0.242891519313E+04 0.64192E-03 -0.73616E-04 2580 0.665E-02 0.111E-01
DAV: 8 -0.242891670109E+04 -0.15080E-02 -0.64834E-04 2868 0.175E-01 0.901E-02
DAV: 9 -0.242891794508E+04 -0.12440E-02 -0.29933E-03 2283 0.101E-01 0.131E-01
DAV: 10 -0.242891460307E+04 0.33420E-02 -0.36973E-03 2688 0.281E-01 0.143E-01
DAV: 11 -0.242891391400E+04 0.68906E-03 -0.58875E-03 2049 0.830E-02 0.143E-01
DAV: 12 -0.242891430726E+04 -0.39325E-03 -0.69085E-04 1950 0.306E-02 0.114E-01
DAV: 13 -0.242891497892E+04 -0.67166E-03 -0.16106E-04 2382 0.522E-02 0.796E-02
DAV: 14 -0.242891574547E+04 -0.76654E-03 -0.72760E-04 2409 0.872E-02 0.609E-02
DAV: 15 -0.242891684496E+04 -0.10995E-02 -0.14925E-03 2427 0.139E-01 0.823E-02
DAV: 16 -0.242891734378E+04 -0.49881E-03 -0.29446E-03 1995 0.537E-02 0.141E-01
DAV: 17 -0.242891736788E+04 -0.24106E-04 -0.71479E-05 2022 0.822E-03 0.145E-01
DAV: 18 -0.242891730018E+04 0.67700E-04 -0.12195E-06 1257 0.540E-03 0.145E-01
DAV: 19 -0.242891721047E+04 0.89717E-04 -0.45730E-06 1356 0.748E-03 0.144E-01
DAV: 20 -0.242891725064E+04 -0.40176E-04 -0.37681E-06 1095 0.349E-03 0.143E-01
DAV: 21 -0.242891743404E+04 -0.18339E-03 -0.39609E-06 1401 0.144E-02 0.147E-01
DAV: 22 -0.242891754267E+04 -0.10863E-03 -0.38028E-05 1860 0.940E-03 0.154E-01
DAV: 23 -0.242891653688E+04 0.10058E-02 -0.28794E-04 2598 0.822E-02 0.134E-01
DAV: 24 -0.242891576879E+04 0.76809E-03 -0.12267E-03 2328 0.850E-02 0.117E-01
DAV: 25 -0.242891466794E+04 0.11008E-02 -0.12700E-03 2418 0.110E-01 0.130E-01
DAV: 26 -0.242891091511E+04 0.37528E-02 -0.19032E-03 2418 0.167E-01 0.273E-01
DAV: 27 -0.242891046295E+04 0.45217E-03 -0.46817E-03 1968 0.689E-02 0.261E-01
DAV: 28 -0.242890997533E+04 0.48762E-03 -0.98057E-05 2175 0.148E-02 0.273E-01
DAV: 29 -0.242890988328E+04 0.92049E-04 -0.36835E-05 1770 0.620E-03 0.273E-01
DAV: 30 -0.242890985624E+04 0.27041E-04 -0.76867E-07 1095 0.100E-03 0.273E-01
DAV: 31 -0.242890974780E+04 0.10844E-03 -0.10876E-06 1122 0.271E-03 0.277E-01
DAV: 32 -0.242890790472E+04 0.18431E-02 -0.30609E-04 2301 0.412E-02 0.321E-01
DAV: 33 -0.242890782292E+04 0.81792E-04 -0.13331E-04 1896 0.863E-03 0.316E-01
DAV: 34 -0.242890799379E+04 -0.17087E-03 -0.47910E-06 1230 0.419E-03 0.312E-01
DAV: 35 -0.242890783000E+04 0.16379E-03 -0.33140E-06 1113 0.359E-03 0.316E-01
DAV: 36 -0.242890816866E+04 -0.33866E-03 -0.11103E-05 1284 0.736E-03 0.308E-01
DAV: 37 -0.242890832783E+04 -0.15917E-03 -0.95126E-06 1329 0.399E-03 0.306E-01
DAV: 38 -0.242890780474E+04 0.52309E-03 -0.29156E-05 1446 0.114E-02 0.317E-01
DAV: 39 -0.242890782627E+04 -0.21527E-04 -0.63581E-06 1149 0.193E-03 0.315E-01
DAV: 40 -0.242890794665E+04 -0.12039E-03 -0.24581E-06 969 0.330E-03 0.313E-01
DAV: 41 -0.242890807459E+04 -0.12794E-03 -0.44749E-06 1203 0.350E-03 0.312E-01
DAV: 42 -0.242890860232E+04 -0.52773E-03 -0.28330E-05 1491 0.123E-02 0.300E-01
DAV: 43 -0.242890904821E+04 -0.44589E-03 -0.60818E-05 1896 0.118E-02 0.293E-01
DAV: 44 -0.242890850663E+04 0.54158E-03 -0.42107E-05 1707 0.127E-02 0.307E-01
DAV: 45 -0.242890893503E+04 -0.42840E-03 -0.17713E-05 1410 0.100E-02 0.296E-01
DAV: 46 -0.242890888720E+04 0.47832E-04 -0.51560E-06 969 0.230E-03 0.298E-01
DAV: 47 -0.242890725743E+04 0.16298E-02 -0.29515E-04 2265 0.376E-02 0.330E-01
DAV: 48 -0.242890727053E+04 -0.13101E-04 -0.12562E-04 1887 0.879E-03 0.323E-01
DAV: 49 -0.242890792102E+04 -0.65049E-03 -0.51134E-05 1491 0.145E-02 0.311E-01
DAV: 50 -0.242890745814E+04 0.46288E-03 -0.27300E-05 1446 0.996E-03 0.321E-01
DAV: 51 -0.242890743804E+04 0.20099E-04 -0.14841E-06 1005 0.126E-03 0.321E-01
DAV: 52 -0.242890906316E+04 -0.16251E-02 -0.30597E-04 2058 0.357E-02 0.284E-01
DAV: 53 -0.242891064276E+04 -0.15796E-02 -0.40794E-04 2238 0.399E-02 0.241E-01
DAV: 54 -0.242891207681E+04 -0.14341E-02 -0.41921E-04 2274 0.456E-02 0.194E-01
DAV: 55 -0.242891187215E+04 0.20466E-03 -0.25036E-04 1914 0.176E-02 0.209E-01
DAV: 56 -0.242891300956E+04 -0.11374E-02 -0.10522E-04 2040 0.407E-02 0.157E-01
DAV: 57 -0.242891497446E+04 -0.19649E-02 -0.13104E-03 2679 0.132E-01 0.635E-02
DAV: 58 -0.242891516695E+04 -0.19249E-03 -0.14371E-03 1923 0.305E-02 0.723E-02
DAV: 59 -0.242891525956E+04 -0.92612E-04 -0.29831E-05 1977 0.915E-03 0.695E-02
DAV: 60 -0.242891535581E+04 -0.96250E-04 -0.10288E-05 1491 0.100E-02 0.668E-02
DAV: 61 -0.242891568668E+04 -0.33087E-03 -0.77932E-05 2310 0.391E-02 0.566E-02
DAV: 62 -0.242891564591E+04 0.40765E-04 -0.93677E-05 1878 0.105E-02 0.621E-02
DAV: 63 -0.242891561881E+04 0.27100E-04 -0.74561E-06 1365 0.492E-03 0.636E-02
DAV: 64 -0.242891562507E+04 -0.62585E-05 -0.31004E-06 978 0.199E-03
42 F= -.24289156E+04 E0= -.24289285E+04 d E =-.199797E-02
curvature: -0.25 expect dE=-0.123E-02 dE for cont linesearch -0.522E-04
ZBRENT: increasing intervall
opt : 0.1308 next Energy= -2428.915699 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891572675E+04 -0.10794E-03 -0.35499E-03 1734 0.716E-02 0.656E-02
DAV: 2 -0.242891539826E+04 0.32849E-03 -0.34129E-04 2544 0.372E-02 0.588E-02
DAV: 3 -0.242891527196E+04 0.12630E-03 -0.25086E-04 2013 0.192E-02 0.558E-02
DAV: 4 -0.242891521176E+04 0.60202E-04 -0.33733E-05 1797 0.844E-03 0.580E-02
DAV: 5 -0.242891571682E+04 -0.50506E-03 -0.11630E-04 2292 0.472E-02 0.629E-02
DAV: 6 -0.242891651705E+04 -0.80023E-03 -0.11933E-03 2418 0.107E-01 0.884E-02
DAV: 7 -0.242891618114E+04 0.33591E-03 -0.72178E-04 2049 0.544E-02 0.700E-02
DAV: 8 -0.242891536073E+04 0.82041E-03 -0.73129E-04 2814 0.940E-02 0.833E-02
DAV: 9 -0.242891633409E+04 -0.97336E-03 -0.27894E-04 2913 0.120E-01 0.555E-02
DAV: 10 -0.242891691800E+04 -0.58391E-03 -0.11610E-03 2328 0.658E-02 0.767E-02
DAV: 11 -0.242891734509E+04 -0.42709E-03 -0.84506E-04 2040 0.437E-02 0.101E-01
DAV: 12 -0.242891659058E+04 0.75451E-03 -0.44769E-04 2157 0.693E-02 0.103E-01
DAV: 13 -0.242891410520E+04 0.24854E-02 -0.29227E-03 2661 0.210E-01 0.156E-01
DAV: 14 -0.242891050337E+04 0.36018E-02 -0.74169E-03 2265 0.162E-01 0.278E-01
DAV: 15 -0.242890528930E+04 0.52141E-02 -0.68190E-03 2400 0.145E-01 0.335E-01
DAV: 16 -0.242890414365E+04 0.11456E-02 -0.30742E-03 2004 0.607E-02 0.331E-01
DAV: 17 -0.242890408637E+04 0.57284E-04 -0.98948E-05 2004 0.938E-03 0.330E-01
DAV: 18 -0.242890391122E+04 0.17515E-03 -0.11418E-05 1311 0.396E-03 0.330E-01
DAV: 19 -0.242890344638E+04 0.46484E-03 -0.13008E-04 1689 0.134E-02 0.331E-01
DAV: 20 -0.242890302835E+04 0.41804E-03 -0.15433E-04 1743 0.122E-02 0.331E-01
DAV: 21 -0.242890304447E+04 -0.16127E-04 -0.25439E-05 1671 0.474E-03 0.331E-01
DAV: 22 -0.242890297377E+04 0.70703E-04 -0.64689E-06 1068 0.255E-03 0.332E-01
DAV: 23 -0.242890334403E+04 -0.37026E-03 -0.58169E-05 1392 0.835E-03 0.329E-01
DAV: 24 -0.242890231015E+04 0.10339E-02 -0.42619E-03 2616 0.610E-02 0.366E-01
DAV: 25 -0.242890271563E+04 -0.40548E-03 -0.83564E-04 2031 0.226E-02 0.349E-01
DAV: 26 -0.242890431047E+04 -0.15948E-02 -0.36454E-03 2490 0.587E-02 0.321E-01
DAV: 27 -0.242890443800E+04 -0.12753E-03 -0.22982E-04 1896 0.122E-02 0.320E-01
DAV: 28 -0.242890578796E+04 -0.13500E-02 -0.95749E-04 2238 0.368E-02 0.316E-01
DAV: 29 -0.242890560168E+04 0.18628E-03 -0.95277E-05 1932 0.842E-03 0.319E-01
DAV: 30 -0.242890756023E+04 -0.19585E-02 -0.89008E-04 2292 0.441E-02 0.303E-01
DAV: 31 -0.242891033837E+04 -0.27781E-02 -0.10980E-03 2247 0.635E-02 0.268E-01
DAV: 32 -0.242891114268E+04 -0.80431E-03 -0.39998E-04 2049 0.267E-02 0.271E-01
DAV: 33 -0.242891123278E+04 -0.90102E-04 -0.82530E-05 1860 0.943E-03 0.266E-01
DAV: 34 -0.242891103371E+04 0.19907E-03 -0.44247E-06 1284 0.523E-03 0.268E-01
DAV: 35 -0.242891104951E+04 -0.15799E-04 -0.15921E-06 987 0.142E-03 0.268E-01
DAV: 36 -0.242891106198E+04 -0.12466E-04 -0.37243E-07 969 0.742E-04 0.267E-01
DAV: 37 -0.242891105625E+04 0.57250E-05 -0.11296E-07 951 0.366E-04
43 F= -.24289111E+04 E0= -.24289364E+04 d E =0.257084E-02
curvature: -0.36 expect dE=-0.710E-02 dE for cont linesearch -0.199E-03
ZBRENT: increasing intervall
opt : 0.1791 next Energy= -2428.911505 (dE= 0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891130721E+04 -0.24523E-03 -0.14192E-02 1704 0.143E-01 0.269E-01
DAV: 2 -0.242890531088E+04 0.59963E-02 -0.83629E-03 2589 0.131E-01 0.274E-01
DAV: 3 -0.242890368421E+04 0.16267E-02 -0.24882E-03 2040 0.536E-02 0.281E-01
DAV: 4 -0.242890350374E+04 0.18047E-03 -0.27405E-04 1977 0.178E-02 0.285E-01
DAV: 5 -0.242890638049E+04 -0.28768E-02 -0.81349E-04 2175 0.502E-02 0.293E-01
DAV: 6 -0.242891145435E+04 -0.50739E-02 -0.73847E-03 2598 0.169E-01 0.341E-01
DAV: 7 -0.242891561396E+04 -0.41596E-02 -0.79171E-03 2418 0.225E-01 0.470E-01
DAV: 8 -0.242891691149E+04 -0.12975E-02 -0.89713E-03 2031 0.117E-01 0.423E-01
DAV: 9 -0.242891458730E+04 0.23242E-02 -0.17270E-03 2103 0.106E-01 0.353E-01
DAV: 10 -0.242891222111E+04 0.23662E-02 -0.12581E-03 2310 0.110E-01 0.325E-01
DAV: 11 -0.242891259097E+04 -0.36986E-03 -0.10650E-03 1905 0.322E-02 0.332E-01
DAV: 12 -0.242891162017E+04 0.97079E-03 -0.22734E-04 2121 0.367E-02 0.301E-01
DAV: 13 -0.242891346305E+04 -0.18429E-02 -0.72997E-03 2733 0.187E-01 0.315E-01
DAV: 14 -0.242891382757E+04 -0.36452E-03 -0.37755E-03 1914 0.611E-02 0.348E-01
DAV: 15 -0.242891381153E+04 0.16042E-04 -0.75201E-05 2112 0.134E-02 0.363E-01
DAV: 16 -0.242891437360E+04 -0.56207E-03 -0.25402E-05 1779 0.282E-02 0.362E-01
DAV: 17 -0.242893615766E+04 -0.21784E-01 -0.17443E-02 2733 0.634E-01 0.540E-01
DAV: 18 -0.242893581523E+04 0.34243E-03 -0.23075E-02 1932 0.123E-01 0.646E-01
DAV: 19 -0.242893529006E+04 0.52517E-03 -0.70992E-04 2058 0.293E-02 0.637E-01
DAV: 20 -0.242893551318E+04 -0.22312E-03 -0.16896E-05 1590 0.591E-03 0.639E-01
DAV: 21 -0.242893464354E+04 0.86965E-03 -0.17117E-04 2112 0.219E-02 0.654E-01
DAV: 22 -0.242893349729E+04 0.11462E-02 -0.41720E-04 2103 0.267E-02 0.635E-01
DAV: 23 -0.242893090712E+04 0.25902E-02 -0.22708E-04 2589 0.474E-02 0.613E-01
DAV: 24 -0.242892000546E+04 0.10902E-01 -0.10700E-02 2886 0.260E-01 0.556E-01
DAV: 25 -0.242891851650E+04 0.14890E-02 -0.11666E-02 2031 0.132E-01 0.503E-01
DAV: 26 -0.242891582825E+04 0.26882E-02 -0.11019E-03 2940 0.112E-01 0.457E-01
DAV: 27 -0.242891144687E+04 0.43814E-02 -0.37281E-03 2625 0.210E-01 0.378E-01
DAV: 28 -0.242890375811E+04 0.76888E-02 -0.14425E-02 2364 0.325E-01 0.454E-01
DAV: 29 -0.242890478414E+04 -0.10260E-02 -0.14234E-02 1905 0.116E-01 0.470E-01
DAV: 30 -0.242890338369E+04 0.14005E-02 -0.36815E-04 2526 0.415E-02 0.502E-01
DAV: 31 -0.242890320655E+04 0.17714E-03 -0.20150E-04 1914 0.136E-02 0.510E-01
DAV: 32 -0.242890319182E+04 0.14731E-04 -0.34859E-06 1167 0.212E-03 0.510E-01
DAV: 33 -0.242890358149E+04 -0.38968E-03 -0.11720E-05 1464 0.102E-02 0.505E-01
DAV: 34 -0.242890178238E+04 0.17991E-02 -0.22151E-04 2049 0.399E-02 0.519E-01
DAV: 35 -0.242889323733E+04 0.85451E-02 -0.36510E-02 3066 0.301E-01 0.726E-01
DAV: 36 -0.242889393503E+04 -0.69770E-03 -0.87521E-03 1932 0.813E-02 0.805E-01
DAV: 37 -0.242889386516E+04 0.69878E-04 -0.12229E-04 2121 0.108E-02 0.810E-01
DAV: 38 -0.242889402044E+04 -0.15528E-03 -0.19014E-04 1599 0.123E-02 0.834E-01
DAV: 39 -0.242889431985E+04 -0.29942E-03 -0.15639E-04 1941 0.109E-02 0.858E-01
DAV: 40 -0.242889620169E+04 -0.18818E-02 -0.55937E-03 2499 0.749E-02 0.771E-01
DAV: 41 -0.242889701367E+04 -0.81198E-03 -0.16727E-03 2013 0.377E-02 0.730E-01
DAV: 42 -0.242889839053E+04 -0.13769E-02 -0.91160E-04 2328 0.374E-02 0.704E-01
DAV: 43 -0.242890053151E+04 -0.21410E-02 -0.60597E-04 2265 0.443E-02 0.688E-01
DAV: 44 -0.242890251376E+04 -0.19823E-02 -0.70740E-04 2058 0.447E-02 0.672E-01
DAV: 45 -0.242890356922E+04 -0.10555E-02 -0.43377E-04 2022 0.311E-02 0.650E-01
DAV: 46 -0.242890390286E+04 -0.33364E-03 -0.38416E-04 2355 0.226E-02 0.673E-01
DAV: 47 -0.242890470227E+04 -0.79941E-03 -0.16883E-04 2202 0.237E-02 0.667E-01
DAV: 48 -0.242890434571E+04 0.35657E-03 -0.19359E-03 2301 0.472E-02 0.706E-01
DAV: 49 -0.242890315424E+04 0.11915E-02 -0.89073E-04 2076 0.308E-02 0.702E-01
DAV: 50 -0.242890283592E+04 0.31832E-03 -0.60280E-04 2211 0.246E-02 0.726E-01
DAV: 51 -0.242890317145E+04 -0.33552E-03 -0.10606E-04 1932 0.111E-02 0.735E-01
DAV: 52 -0.242890798688E+04 -0.48154E-02 -0.10207E-02 2787 0.814E-02 0.944E-01
DAV: 53 -0.242890805367E+04 -0.66791E-04 -0.10129E-03 1968 0.308E-02 0.945E-01
DAV: 54 -0.242890785552E+04 0.19815E-03 -0.45597E-05 1914 0.726E-03 0.937E-01
DAV: 55 -0.242890871330E+04 -0.85778E-03 -0.10341E-03 2202 0.265E-02 0.991E-01
DAV: 56 -0.242890840373E+04 0.30957E-03 -0.22143E-04 2013 0.204E-02 0.990E-01
DAV: 57 -0.242892968868E+04 -0.21285E-01 -0.72630E-02 2769 0.296E-01 0.182E+00
DAV: 58 -0.242893062227E+04 -0.93359E-03 -0.66766E-03 1941 0.679E-02 0.192E+00
DAV: 59 -0.242892958162E+04 0.10406E-02 -0.15180E-04 2049 0.127E-02 0.192E+00
DAV: 60 -0.242893023887E+04 -0.65725E-03 -0.25170E-05 1446 0.675E-03 0.194E+00
DAV: 61 -0.242892933211E+04 0.90676E-03 -0.89467E-05 1806 0.115E-02 0.192E+00
DAV: 62 -0.242891200047E+04 0.17332E-01 -0.79928E-02 2715 0.402E-01 0.116E+00
DAV: 63 -0.242891563290E+04 -0.36324E-02 -0.23520E-02 2013 0.140E-01 0.100E+00
DAV: 64 -0.242891647562E+04 -0.84273E-03 -0.31712E-03 2058 0.649E-02 0.910E-01
DAV: 65 -0.242891593336E+04 0.54226E-03 -0.49417E-03 2985 0.921E-02 0.818E-01
DAV: 66 -0.242891688132E+04 -0.94796E-03 -0.43392E-03 2373 0.107E-01 0.771E-01
DAV: 67 -0.242891979803E+04 -0.29167E-02 -0.74870E-03 2652 0.219E-01 0.738E-01
DAV: 68 -0.242891987519E+04 -0.77167E-04 -0.57829E-03 1914 0.707E-02 0.653E-01
DAV: 69 -0.242891990871E+04 -0.33521E-04 -0.10807E-04 2067 0.105E-02 0.654E-01
DAV: 70 -0.242891997040E+04 -0.61683E-04 -0.32749E-06 1221 0.463E-03 0.657E-01
DAV: 71 -0.242891964903E+04 0.32137E-03 -0.84045E-05 2481 0.481E-02 0.679E-01
DAV: 72 -0.242891371151E+04 0.59375E-02 -0.10204E-02 2490 0.221E-01 0.643E-01
DAV: 73 -0.242891515629E+04 -0.14448E-02 -0.25662E-03 1977 0.727E-02 0.690E-01
DAV: 74 -0.242891501512E+04 0.14117E-03 -0.62507E-04 2058 0.345E-02 0.662E-01
DAV: 75 -0.242891460855E+04 0.40657E-03 -0.58018E-04 2040 0.310E-02 0.636E-01
DAV: 76 -0.242891425577E+04 0.35277E-03 -0.70204E-04 2031 0.344E-02 0.620E-01
DAV: 77 -0.242891665909E+04 -0.24033E-02 -0.77398E-03 2094 0.106E-01 0.662E-01
DAV: 78 -0.242891701690E+04 -0.35781E-03 -0.62667E-04 1950 0.313E-02 0.677E-01
DAV: 79 -0.242891624807E+04 0.76883E-03 -0.48237E-04 2526 0.542E-02 0.679E-01
DAV: 80 -0.242891679052E+04 -0.54245E-03 -0.12892E-02 2814 0.147E-01 0.813E-01
DAV: 81 -0.242891696172E+04 -0.17120E-03 -0.24980E-03 1941 0.442E-02 0.860E-01
DAV: 82 -0.242891333597E+04 0.36257E-02 -0.15607E-01 2985 0.430E-01 0.484E-01
DAV: 83 -0.242891421026E+04 -0.87429E-03 -0.11331E-02 1950 0.122E-01 0.450E-01
DAV: 84 -0.242891355371E+04 0.65655E-03 -0.15704E-03 2085 0.490E-02 0.424E-01
DAV: 85 -0.242891301915E+04 0.53456E-03 -0.36904E-03 2787 0.140E-01 0.288E-01
DAV: 86 -0.242891329349E+04 -0.27433E-03 -0.57697E-03 2040 0.104E-01 0.241E-01
DAV: 87 -0.242891312379E+04 0.16969E-03 -0.65384E-04 2211 0.101E-01 0.244E-01
DAV: 88 -0.242891015815E+04 0.29656E-02 -0.20454E-03 2238 0.160E-01 0.302E-01
DAV: 89 -0.242891132205E+04 -0.11639E-02 -0.27504E-03 1968 0.680E-02 0.334E-01
DAV: 90 -0.242891240879E+04 -0.10867E-02 -0.72319E-04 2274 0.726E-02 0.348E-01
DAV: 91 -0.242891198944E+04 0.41935E-03 -0.60724E-04 2004 0.365E-02 0.378E-01
DAV: 92 -0.242890969470E+04 0.22947E-02 -0.70189E-04 2562 0.119E-01 0.496E-01
DAV: 93 -0.242891020453E+04 -0.50983E-03 -0.14770E-03 2103 0.548E-02 0.578E-01
DAV: 94 -0.242891121064E+04 -0.10061E-02 -0.42812E-04 2085 0.367E-02 0.589E-01
DAV: 95 -0.242891170800E+04 -0.49736E-03 -0.36275E-04 2004 0.222E-02 0.621E-01
DAV: 96 -0.242891251988E+04 -0.81188E-03 -0.20613E-04 2040 0.226E-02 0.657E-01
DAV: 97 -0.242891639681E+04 -0.38769E-02 -0.93743E-04 2940 0.116E-01 0.744E-01
DAV: 98 -0.242891718121E+04 -0.78440E-03 -0.18978E-03 1932 0.399E-02 0.804E-01
DAV: 99 -0.242891707403E+04 0.10718E-03 -0.31876E-05 1932 0.626E-03 0.801E-01
DAV: 100 -0.242891729705E+04 -0.22302E-03 -0.10514E-05 1221 0.483E-03 0.812E-01
DAV: 101 -0.242891813595E+04 -0.83890E-03 -0.13844E-04 2130 0.187E-02 0.830E-01
DAV: 102 -0.242892306771E+04 -0.49318E-02 -0.25125E-03 2571 0.102E-01 0.948E-01
DAV: 103 -0.242892313639E+04 -0.68675E-04 -0.12891E-03 1896 0.367E-02 0.990E-01
DAV: 104 -0.242892300968E+04 0.12671E-03 -0.27311E-05 1824 0.128E-02 0.978E-01
DAV: 105 -0.242892141224E+04 0.15974E-02 -0.24922E-04 2220 0.356E-02 0.906E-01
DAV: 106 -0.242892066956E+04 0.74268E-03 -0.38784E-04 2040 0.287E-02 0.843E-01
DAV: 107 -0.242892281256E+04 -0.21430E-02 -0.11456E-03 2571 0.909E-02 0.826E-01
DAV: 108 -0.242892408644E+04 -0.12739E-02 -0.12040E-03 2031 0.509E-02 0.839E-01
DAV: 109 -0.242892645645E+04 -0.23700E-02 -0.50745E-04 2238 0.635E-02 0.903E-01
DAV: 110 -0.242892806285E+04 -0.16064E-02 -0.10871E-03 2067 0.593E-02 0.986E-01
DAV: 111 -0.242892762593E+04 0.43692E-03 -0.64018E-04 2085 0.445E-02 0.100E+00
DAV: 112 -0.242890899178E+04 0.18634E-01 -0.54054E-02 2445 0.438E-01 0.215E-01
DAV: 113 -0.242891048892E+04 -0.14971E-02 -0.15931E-02 1986 0.150E-01 0.255E-01
DAV: 114 -0.242890768110E+04 0.28078E-02 -0.11144E-03 2598 0.153E-01 0.326E-01
DAV: 115 -0.242890779779E+04 -0.11670E-03 -0.23142E-03 1932 0.538E-02 0.278E-01
DAV: 116 -0.242890796135E+04 -0.16356E-03 -0.21701E-04 2355 0.350E-02 0.253E-01
DAV: 117 -0.242890739192E+04 0.56943E-03 -0.10021E-03 2616 0.953E-02 0.234E-01
DAV: 118 -0.242890739596E+04 -0.40357E-05 -0.20851E-03 2031 0.724E-02 0.258E-01
DAV: 119 -0.242890742127E+04 -0.25311E-04 -0.48868E-04 2022 0.243E-02 0.274E-01
DAV: 120 -0.242890726391E+04 0.15735E-03 -0.23534E-05 1815 0.902E-03 0.277E-01
DAV: 121 -0.242890878664E+04 -0.15227E-02 -0.26745E-04 2697 0.728E-02 0.246E-01
DAV: 122 -0.242891173906E+04 -0.29524E-02 -0.85278E-04 2490 0.158E-01 0.239E-01
DAV: 123 -0.242891229894E+04 -0.55988E-03 -0.21600E-03 1950 0.409E-02 0.266E-01
DAV: 124 -0.242891238551E+04 -0.86576E-04 -0.15303E-04 2427 0.234E-02 0.272E-01
DAV: 125 -0.242891241237E+04 -0.26854E-04 -0.70511E-05 1887 0.823E-03 0.279E-01
DAV: 126 -0.242891279475E+04 -0.38238E-03 -0.23468E-05 1797 0.255E-02 0.271E-01
DAV: 127 -0.242891159526E+04 0.11995E-02 -0.94391E-05 2247 0.663E-02 0.277E-01
DAV: 128 -0.242891166733E+04 -0.72068E-04 -0.13547E-04 1914 0.915E-03 0.280E-01
DAV: 129 -0.242891164174E+04 0.25588E-04 -0.62911E-05 2121 0.171E-02 0.285E-01
DAV: 130 -0.242891071036E+04 0.93138E-03 -0.41373E-04 2526 0.841E-02 0.305E-01
DAV: 131 -0.242891031862E+04 0.39174E-03 -0.97896E-04 2184 0.748E-02 0.335E-01
DAV: 132 -0.242891055917E+04 -0.24055E-03 -0.95938E-04 2040 0.488E-02 0.304E-01
DAV: 133 -0.242891071481E+04 -0.15564E-03 -0.27202E-04 2121 0.391E-02 0.270E-01
DAV: 134 -0.242891101711E+04 -0.30230E-03 -0.12932E-04 2022 0.194E-02 0.276E-01
DAV: 135 -0.242891104110E+04 -0.23995E-04 -0.50112E-05 2004 0.112E-02 0.279E-01
DAV: 136 -0.242891104196E+04 -0.85621E-06 -0.11515E-05 1104 0.378E-03
44 F= -.24289110E+04 E0= -.24289352E+04 d E =0.258514E-02
curvature: -0.82 expect dE=-0.168E-01 dE for cont linesearch -0.262E-03
ZBRENT: increasing intervall
opt : 0.2755 next Energy= -2428.911384 (dE= 0.224E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891313746E+04 -0.20964E-02 -0.56342E-02 1950 0.302E-01 0.299E-01
DAV: 2 -0.242891039129E+04 0.27462E-02 -0.80276E-03 2112 0.138E-01 0.183E-01
DAV: 3 -0.242890808674E+04 0.23045E-02 -0.70057E-03 2382 0.120E-01 0.209E-01
DAV: 4 -0.242890675792E+04 0.13288E-02 -0.31124E-03 2085 0.689E-02 0.182E-01
DAV: 5 -0.242890827639E+04 -0.15185E-02 -0.44966E-04 2094 0.476E-02 0.157E-01
DAV: 6 -0.242891177055E+04 -0.34942E-02 -0.28718E-03 2823 0.179E-01 0.136E-01
DAV: 7 -0.242891459726E+04 -0.28267E-02 -0.62065E-03 2373 0.163E-01 0.160E-01
DAV: 8 -0.242891674327E+04 -0.21460E-02 -0.39026E-03 2067 0.105E-01 0.201E-01
DAV: 9 -0.242891620866E+04 0.53462E-03 -0.82541E-04 2013 0.357E-02 0.208E-01
DAV: 10 -0.242891476875E+04 0.14399E-02 -0.20003E-04 2409 0.615E-02 0.194E-01
DAV: 11 -0.242889916111E+04 0.15608E-01 -0.72654E-03 2814 0.491E-01 0.420E-01
DAV: 12 -0.242890709151E+04 -0.79304E-02 -0.92434E-03 2031 0.171E-01 0.195E-01
DAV: 13 -0.242891117084E+04 -0.40793E-02 -0.20689E-03 2850 0.186E-01 0.126E-01
DAV: 14 -0.242891392594E+04 -0.27551E-02 -0.40418E-03 2508 0.155E-01 0.154E-01
DAV: 15 -0.242891877109E+04 -0.48452E-02 -0.26415E-03 2580 0.213E-01 0.217E-01
DAV: 16 -0.242892163898E+04 -0.28679E-02 -0.68847E-03 2022 0.110E-01 0.306E-01
DAV: 17 -0.242892279102E+04 -0.11520E-02 -0.60060E-04 2067 0.421E-02 0.325E-01
DAV: 18 -0.242892532805E+04 -0.25370E-02 -0.29500E-04 2769 0.700E-02 0.349E-01
DAV: 19 -0.242893189553E+04 -0.65675E-02 -0.12320E-03 2553 0.153E-01 0.395E-01
DAV: 20 -0.242893349703E+04 -0.16015E-02 -0.28248E-03 2004 0.536E-02 0.445E-01
DAV: 21 -0.242893373570E+04 -0.23867E-03 -0.14750E-04 2067 0.135E-02 0.453E-01
DAV: 22 -0.242893206132E+04 0.16744E-02 -0.31701E-05 1725 0.321E-02 0.447E-01
DAV: 23 -0.242892792477E+04 0.41366E-02 -0.50052E-04 2472 0.878E-02 0.435E-01
DAV: 24 -0.242891819306E+04 0.97317E-02 -0.35668E-03 2490 0.267E-01 0.424E-01
DAV: 25 -0.242891325460E+04 0.49385E-02 -0.87920E-03 2337 0.227E-01 0.416E-01
DAV: 26 -0.242891497142E+04 -0.17168E-02 -0.57608E-03 1959 0.856E-02 0.323E-01
DAV: 27 -0.242891555622E+04 -0.58480E-03 -0.16646E-04 2256 0.285E-02 0.322E-01
DAV: 28 -0.242891566979E+04 -0.11357E-03 -0.11664E-04 2040 0.124E-02 0.333E-01
DAV: 29 -0.242891553311E+04 0.13667E-03 -0.19428E-06 1248 0.639E-03 0.335E-01
DAV: 30 -0.242891729819E+04 -0.17651E-02 -0.13671E-04 2319 0.751E-02 0.337E-01
DAV: 31 -0.242892057088E+04 -0.32727E-02 -0.10962E-03 2634 0.120E-01 0.356E-01
DAV: 32 -0.242892195648E+04 -0.13856E-02 -0.18439E-03 2013 0.537E-02 0.395E-01
DAV: 33 -0.242892196374E+04 -0.72619E-05 -0.27021E-04 1887 0.167E-02 0.410E-01
DAV: 34 -0.242892166028E+04 0.30346E-03 -0.19105E-06 1401 0.919E-03 0.410E-01
DAV: 35 -0.242891665914E+04 0.50011E-02 -0.89564E-04 2661 0.164E-01 0.382E-01
DAV: 36 -0.242891500276E+04 0.16564E-02 -0.27367E-03 2076 0.834E-02 0.354E-01
DAV: 37 -0.242891510757E+04 -0.10481E-03 -0.91900E-04 1869 0.304E-02 0.318E-01
DAV: 38 -0.242891519212E+04 -0.84547E-04 -0.83817E-06 1401 0.481E-03 0.317E-01
DAV: 39 -0.242891537886E+04 -0.18674E-03 -0.23830E-06 1320 0.813E-03 0.319E-01
DAV: 40 -0.242891498543E+04 0.39344E-03 -0.18168E-05 1554 0.147E-02 0.307E-01
DAV: 41 -0.242891470161E+04 0.28381E-03 -0.10495E-04 2031 0.141E-02 0.292E-01
DAV: 42 -0.242891467178E+04 0.29829E-04 -0.13519E-05 1356 0.532E-03 0.292E-01
DAV: 43 -0.242891440113E+04 0.27066E-03 -0.27896E-06 1482 0.123E-02 0.291E-01
DAV: 44 -0.242891347439E+04 0.92673E-03 -0.11968E-04 2310 0.446E-02 0.296E-01
DAV: 45 -0.242891117358E+04 0.23008E-02 -0.58995E-04 2589 0.111E-01 0.317E-01
DAV: 46 -0.242891134496E+04 -0.17138E-03 -0.11032E-03 1905 0.270E-02 0.278E-01
DAV: 47 -0.242891152950E+04 -0.18454E-03 -0.99560E-06 1446 0.105E-02 0.272E-01
DAV: 48 -0.242891152338E+04 0.61106E-05 -0.12468E-05 1203 0.369E-03
45 F= -.24289115E+04 E0= -.24289347E+04 d E =0.210371E-02
curvature: -1.06 expect dE=-0.217E-01 dE for cont linesearch -0.177E-03
ZBRENT: increasing intervall
opt : 0.4685 next Energy= -2428.911958 (dE= 0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891154733E+04 -0.17835E-04 -0.22713E-01 1704 0.572E-01 0.309E-01
DAV: 2 -0.242890865232E+04 0.28950E-02 -0.15914E-02 2571 0.181E-01 0.248E-01
DAV: 3 -0.242890657478E+04 0.20775E-02 -0.10602E-02 2022 0.112E-01 0.222E-01
DAV: 4 -0.242890423014E+04 0.23446E-02 -0.15716E-03 2058 0.707E-02 0.237E-01
DAV: 5 -0.242890941811E+04 -0.51880E-02 -0.17830E-03 2535 0.169E-01 0.134E-01
DAV: 6 -0.242891284501E+04 -0.34269E-02 -0.73461E-03 2499 0.194E-01 0.141E-01
DAV: 7 -0.242891531090E+04 -0.24659E-02 -0.60491E-03 2040 0.126E-01 0.202E-01
DAV: 8 -0.242891610103E+04 -0.79012E-03 -0.12465E-03 2058 0.487E-02 0.214E-01
DAV: 9 -0.242891589403E+04 0.20700E-03 -0.11376E-04 2040 0.137E-02 0.222E-01
DAV: 10 -0.242891607233E+04 -0.17829E-03 -0.52864E-06 1293 0.767E-03 0.222E-01
DAV: 11 -0.242891308459E+04 0.29877E-02 -0.52567E-04 2643 0.128E-01 0.213E-01
DAV: 12 -0.242890521295E+04 0.78716E-02 -0.49695E-03 2742 0.297E-01 0.310E-01
DAV: 13 -0.242890915862E+04 -0.39457E-02 -0.50039E-03 2022 0.125E-01 0.172E-01
DAV: 14 -0.242891206117E+04 -0.29026E-02 -0.15969E-03 2877 0.147E-01 0.146E-01
DAV: 15 -0.242891484101E+04 -0.27798E-02 -0.32466E-03 2499 0.144E-01 0.184E-01
DAV: 16 -0.242891734333E+04 -0.25023E-02 -0.26231E-03 2373 0.114E-01 0.233E-01
DAV: 17 -0.242891814442E+04 -0.80109E-03 -0.14287E-03 2013 0.473E-02 0.266E-01
DAV: 18 -0.242891788083E+04 0.26359E-03 -0.61603E-05 2004 0.124E-02 0.270E-01
DAV: 19 -0.242891834070E+04 -0.45987E-03 -0.67660E-06 1491 0.164E-02 0.272E-01
DAV: 20 -0.242891604572E+04 0.22950E-02 -0.13610E-04 2391 0.851E-02 0.251E-01
DAV: 21 -0.242891042832E+04 0.56174E-02 -0.32328E-03 2823 0.248E-01 0.234E-01
DAV: 22 -0.242890763834E+04 0.27900E-02 -0.78505E-03 2112 0.152E-01 0.246E-01
DAV: 23 -0.242890132917E+04 0.63092E-02 -0.14833E-03 2499 0.178E-01 0.381E-01
DAV: 24 -0.242890169688E+04 -0.36772E-03 -0.47571E-03 1905 0.685E-02 0.330E-01
DAV: 25 -0.242889950334E+04 0.21935E-02 -0.13651E-04 2283 0.420E-02 0.375E-01
DAV: 26 -0.242889877603E+04 0.72730E-03 -0.17947E-04 2004 0.168E-02 0.382E-01
DAV: 27 -0.242889904307E+04 -0.26704E-03 -0.43742E-05 1878 0.807E-03 0.372E-01
DAV: 28 -0.242890153678E+04 -0.24937E-02 -0.21020E-04 2229 0.475E-02 0.320E-01
DAV: 29 -0.242890594408E+04 -0.44073E-02 -0.11158E-03 2733 0.113E-01 0.216E-01
DAV: 30 -0.242891111204E+04 -0.51680E-02 -0.34594E-03 2688 0.233E-01 0.121E-01
DAV: 31 -0.242891620405E+04 -0.50920E-02 -0.89358E-03 2454 0.261E-01 0.188E-01
DAV: 32 -0.242891741238E+04 -0.12083E-02 -0.92091E-03 1887 0.939E-02 0.244E-01
DAV: 33 -0.242891721225E+04 0.20013E-03 -0.11320E-04 2112 0.133E-02 0.246E-01
DAV: 34 -0.242891669257E+04 0.51969E-03 -0.13068E-05 1572 0.206E-02 0.245E-01
DAV: 35 -0.242891434739E+04 0.23452E-02 -0.59562E-04 2454 0.102E-01 0.256E-01
DAV: 36 -0.242891493598E+04 -0.58858E-03 -0.46575E-04 1923 0.272E-02 0.246E-01
DAV: 37 -0.242891487354E+04 0.62435E-04 -0.54263E-05 1968 0.726E-03 0.250E-01
DAV: 38 -0.242891513638E+04 -0.26284E-03 -0.20501E-06 1437 0.111E-02 0.253E-01
DAV: 39 -0.242891508977E+04 0.46609E-04 -0.40543E-06 978 0.254E-03 0.254E-01
DAV: 40 -0.242891511502E+04 -0.25248E-04 -0.11015E-06 924 0.146E-03 0.254E-01
DAV: 41 -0.242891507382E+04 0.41198E-04 -0.15563E-07 924 0.182E-03 0.254E-01
DAV: 42 -0.242891513668E+04 -0.62860E-04 -0.39181E-06 924 0.377E-03 0.253E-01
DAV: 43 -0.242891569909E+04 -0.56240E-03 -0.12275E-05 1599 0.249E-02 0.258E-01
DAV: 44 -0.242891623642E+04 -0.53733E-03 -0.10972E-04 2112 0.247E-02 0.270E-01
DAV: 45 -0.242891649881E+04 -0.26239E-03 -0.90233E-05 1968 0.150E-02 0.278E-01
DAV: 46 -0.242891648845E+04 0.10357E-04 -0.16423E-05 1239 0.404E-03 0.280E-01
DAV: 47 -0.242891631476E+04 0.17369E-03 -0.18630E-05 1347 0.747E-03 0.268E-01
DAV: 48 -0.242891692751E+04 -0.61275E-03 -0.22639E-05 1689 0.259E-02 0.265E-01
DAV: 49 -0.242891683917E+04 0.88334E-04 -0.25867E-05 1680 0.495E-03 0.265E-01
DAV: 50 -0.242891682124E+04 0.17937E-04 -0.78342E-06 1050 0.303E-03 0.259E-01
DAV: 51 -0.242891526346E+04 0.15578E-02 -0.18325E-04 2544 0.607E-02 0.230E-01
DAV: 52 -0.242891480715E+04 0.45631E-03 -0.10387E-03 1959 0.344E-02 0.183E-01
DAV: 53 -0.242891487859E+04 -0.71444E-04 -0.72220E-05 1995 0.970E-03 0.178E-01
DAV: 54 -0.242891482254E+04 0.56057E-04 -0.21974E-06 1158 0.395E-03 0.176E-01
DAV: 55 -0.242891196764E+04 0.28549E-02 -0.76370E-04 2895 0.137E-01 0.155E-01
DAV: 56 -0.242891107668E+04 0.89096E-03 -0.22304E-03 2031 0.667E-02 0.140E-01
DAV: 57 -0.242891427731E+04 -0.32006E-02 -0.11520E-03 2454 0.169E-01 0.140E-01
DAV: 58 -0.242891338250E+04 0.89482E-03 -0.49721E-04 2004 0.533E-02 0.141E-01
DAV: 59 -0.242891315304E+04 0.22946E-03 -0.95331E-05 2058 0.165E-02 0.141E-01
DAV: 60 -0.242891188107E+04 0.12720E-02 -0.19998E-04 2634 0.676E-02 0.141E-01
DAV: 61 -0.242891183627E+04 0.44792E-04 -0.44764E-04 1905 0.179E-02 0.134E-01
DAV: 62 -0.242891153638E+04 0.29990E-03 -0.68148E-05 2067 0.168E-02 0.139E-01
DAV: 63 -0.242891241391E+04 -0.87754E-03 -0.72849E-05 2292 0.471E-02 0.134E-01
DAV: 64 -0.242891307683E+04 -0.66291E-03 -0.31263E-04 2301 0.382E-02 0.140E-01
DAV: 65 -0.242891431441E+04 -0.12376E-02 -0.22799E-04 2427 0.675E-02 0.148E-01
DAV: 66 -0.242891502480E+04 -0.71039E-03 -0.84304E-04 2058 0.420E-02 0.171E-01
DAV: 67 -0.242891142919E+04 0.35956E-02 -0.11312E-03 2661 0.170E-01 0.171E-01
DAV: 68 -0.242891164337E+04 -0.21418E-03 -0.19711E-03 1923 0.329E-02 0.150E-01
DAV: 69 -0.242891162874E+04 0.14639E-04 -0.26362E-05 1770 0.488E-03 0.148E-01
DAV: 70 -0.242891168857E+04 -0.59836E-04 -0.11419E-06 1113 0.338E-03 0.148E-01
DAV: 71 -0.242891235147E+04 -0.66290E-03 -0.62765E-05 2256 0.364E-02 0.145E-01
DAV: 72 -0.242889014992E+04 0.22202E-01 0.47124E-03 2850 0.528E-01 0.494E-01
DAV: 73 -0.242891097138E+04 -0.20821E-01 -0.45114E-02 2841 0.497E-01 0.131E-01
DAV: 74 -0.242890977530E+04 0.11961E-02 -0.89383E-04 2418 0.960E-02 0.165E-01
DAV: 75 -0.242891027703E+04 -0.50172E-03 -0.37551E-04 1860 0.278E-02 0.160E-01
DAV: 76 -0.242891115383E+04 -0.87680E-03 -0.20223E-04 2517 0.458E-02 0.155E-01
DAV: 77 -0.242891550876E+04 -0.43549E-02 -0.23022E-03 2976 0.230E-01 0.178E-01
DAV: 78 -0.242892013507E+04 -0.46263E-02 -0.88303E-03 2274 0.181E-01 0.291E-01
DAV: 79 -0.242892415972E+04 -0.40247E-02 -0.55885E-03 2166 0.132E-01 0.392E-01
DAV: 80 -0.242892652573E+04 -0.23660E-02 -0.10433E-03 2067 0.700E-02 0.426E-01
DAV: 81 -0.242892768943E+04 -0.11637E-02 -0.70337E-04 2022 0.390E-02 0.456E-01
DAV: 82 -0.242893477332E+04 -0.70839E-02 -0.10384E-03 2994 0.145E-01 0.527E-01
DAV: 83 -0.242893476869E+04 0.46284E-05 -0.15090E-03 1941 0.302E-02 0.564E-01
DAV: 84 -0.242893476605E+04 0.26460E-05 -0.20516E-05 1635 0.452E-03
46 F= -.24289348E+04 E0= -.24289513E+04 d E =-.211390E-01
curvature: -2.61 expect dE=-0.977E-01 dE for cont linesearch -0.199E-05
trial: gam= 3.41600 g(F)= 0.374E-01 g(S)= 0.000E+00 ort =-0.249E-03 (trialstep = 0.133E-01)
search vector abs. value= 0.988E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893517885E+04 -0.41015E-03 -0.13195E-02 1770 0.137E-01 0.568E-01
DAV: 2 -0.242892063511E+04 0.14544E-01 -0.39240E-02 2859 0.362E-01 0.325E-01
DAV: 3 -0.242891877505E+04 0.18601E-02 -0.53541E-02 2076 0.212E-01 0.331E-01
DAV: 4 -0.242891552791E+04 0.32471E-02 -0.13269E-02 2157 0.126E-01 0.119E-01
DAV: 5 -0.242891305589E+04 0.24720E-02 -0.18351E-03 2067 0.111E-01 0.855E-02
DAV: 6 -0.242890809892E+04 0.49570E-02 -0.21462E-03 2580 0.214E-01 0.161E-01
DAV: 7 -0.242891884963E+04 -0.10751E-01 -0.55686E-03 2643 0.482E-01 0.134E-01
DAV: 8 -0.242892761213E+04 -0.87625E-02 -0.16636E-02 2337 0.251E-01 0.253E-01
DAV: 9 -0.242891564145E+04 0.11971E-01 -0.75201E-03 2418 0.364E-01 0.181E-01
DAV: 10 -0.242891514889E+04 0.49256E-03 -0.57711E-03 1977 0.773E-02 0.129E-01
DAV: 11 -0.242891140717E+04 0.37417E-02 -0.10785E-03 3066 0.194E-01 0.149E-01
DAV: 12 -0.242890715019E+04 0.42570E-02 -0.37323E-03 2346 0.180E-01 0.223E-01
DAV: 13 -0.242889693931E+04 0.10211E-01 -0.32991E-03 2418 0.231E-01 0.436E-01
DAV: 14 -0.242889820224E+04 -0.12629E-02 -0.70993E-03 1905 0.822E-02 0.403E-01
DAV: 15 -0.242889569110E+04 0.25111E-02 -0.22868E-04 2328 0.421E-02 0.437E-01
DAV: 16 -0.242889858455E+04 -0.28935E-02 -0.34739E-04 2292 0.471E-02 0.392E-01
DAV: 17 -0.242890046274E+04 -0.18782E-02 -0.17991E-04 2175 0.325E-02 0.364E-01
DAV: 18 -0.242890196003E+04 -0.14973E-02 -0.13896E-04 2130 0.294E-02 0.339E-01
DAV: 19 -0.242890196395E+04 -0.39254E-05 -0.12128E-04 1851 0.110E-02 0.338E-01
DAV: 20 -0.242890224474E+04 -0.28079E-03 -0.19414E-06 1302 0.541E-03 0.333E-01
DAV: 21 -0.242890413610E+04 -0.18914E-02 -0.10915E-04 2130 0.372E-02 0.301E-01
DAV: 22 -0.242890416379E+04 -0.27684E-04 -0.91177E-05 1860 0.819E-03 0.299E-01
DAV: 23 -0.242890378110E+04 0.38269E-03 -0.30852E-06 1446 0.117E-02 0.311E-01
DAV: 24 -0.242890281153E+04 0.96957E-03 -0.93064E-05 2103 0.274E-02 0.335E-01
DAV: 25 -0.242890240907E+04 0.40246E-03 -0.47003E-05 1968 0.118E-02 0.336E-01
DAV: 26 -0.242890203819E+04 0.37088E-03 -0.11209E-04 1995 0.210E-02 0.330E-01
DAV: 27 -0.242890257387E+04 -0.53568E-03 -0.53047E-04 2229 0.491E-02 0.311E-01
DAV: 28 -0.242890239768E+04 0.17619E-03 -0.33707E-04 1986 0.210E-02 0.319E-01
DAV: 29 -0.242890227814E+04 0.11954E-03 -0.50979E-05 2040 0.107E-02 0.328E-01
DAV: 30 -0.242890215704E+04 0.12110E-03 -0.12418E-05 1185 0.490E-03 0.329E-01
DAV: 31 -0.242890103898E+04 0.11181E-02 -0.53682E-05 1878 0.235E-02 0.353E-01
DAV: 32 -0.242890234426E+04 -0.13053E-02 -0.30988E-05 2013 0.329E-02 0.321E-01
DAV: 33 -0.242890225347E+04 0.90789E-04 -0.69078E-05 1959 0.807E-03 0.327E-01
DAV: 34 -0.242890229296E+04 -0.39489E-04 -0.40695E-06 1077 0.240E-03 0.326E-01
DAV: 35 -0.242890240978E+04 -0.11682E-03 -0.75282E-07 1068 0.266E-03 0.324E-01
DAV: 36 -0.242890241314E+04 -0.33547E-05 -0.88514E-07 951 0.944E-04
47 F= -.24289024E+04 E0= -.24289409E+04 d E =0.323529E-01
trial-energy change: 0.032353 1 .order -0.000356 -0.000486 -0.000225
step: 0.0247(harm= 0.0247) dis= 0.00070 next Energy= -2428.935219 (dE=-0.453E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890262086E+04 -0.21108E-03 -0.98012E-03 1716 0.119E-01 0.329E-01
DAV: 2 -0.242888940791E+04 0.13213E-01 -0.21912E-02 3111 0.249E-01 0.416E-01
DAV: 3 -0.242888754534E+04 0.18626E-02 -0.74976E-03 1959 0.800E-02 0.382E-01
DAV: 4 -0.242888489592E+04 0.26494E-02 -0.16190E-03 2517 0.672E-02 0.450E-01
DAV: 5 -0.242890153919E+04 -0.16643E-01 -0.64565E-03 2580 0.340E-01 0.412E-01
DAV: 6 -0.242890937190E+04 -0.78327E-02 -0.19252E-02 2337 0.282E-01 0.357E-01
DAV: 7 -0.242891121461E+04 -0.18427E-02 -0.97217E-03 1932 0.992E-02 0.371E-01
DAV: 8 -0.242891175670E+04 -0.54209E-03 -0.14237E-04 2121 0.169E-02 0.372E-01
DAV: 9 -0.242891228718E+04 -0.53047E-03 -0.71319E-05 2022 0.131E-02 0.372E-01
DAV: 10 -0.242890079631E+04 0.11491E-01 -0.14328E-02 2139 0.303E-01 0.552E-01
DAV: 11 -0.242889751198E+04 0.32843E-02 -0.15422E-02 2058 0.208E-01 0.895E-01
DAV: 12 -0.242890359980E+04 -0.60878E-02 -0.18256E-02 2094 0.226E-01 0.596E-01
DAV: 13 -0.242890968314E+04 -0.60833E-02 -0.51644E-03 2220 0.241E-01 0.374E-01
DAV: 14 -0.242891092297E+04 -0.12398E-02 -0.39846E-03 1986 0.600E-02 0.363E-01
DAV: 15 -0.242891166614E+04 -0.74317E-03 -0.21261E-04 2364 0.253E-02 0.370E-01
DAV: 16 -0.242890922280E+04 0.24433E-02 -0.31035E-04 2193 0.687E-02 0.393E-01
DAV: 17 -0.242887999117E+04 0.29232E-01 0.14782E-02 2508 0.608E-01 0.658E-01
DAV: 18 -0.242887582869E+04 0.41625E-02 -0.75563E-02 2067 0.281E-01 0.988E-01
DAV: 19 -0.242890625880E+04 -0.30430E-01 -0.39293E-01 2544 0.623E-01 0.763E-01
DAV: 20 -0.242890884970E+04 -0.25909E-02 -0.17956E-02 1914 0.116E-01 0.955E-01
DAV: 21 -0.242890706094E+04 0.17888E-02 -0.83623E-04 2040 0.365E-02 0.912E-01
DAV: 22 -0.242890664598E+04 0.41496E-03 -0.57885E-05 1905 0.113E-02 0.911E-01
DAV: 23 -0.242890676459E+04 -0.11860E-03 -0.16023E-05 1428 0.657E-03 0.902E-01
DAV: 24 -0.242890419574E+04 0.25688E-02 -0.23617E-03 2373 0.935E-02 0.766E-01
DAV: 25 -0.242890627423E+04 -0.20785E-02 -0.12794E-03 2103 0.748E-02 0.679E-01
DAV: 26 -0.242890680099E+04 -0.52675E-03 -0.14627E-03 2058 0.699E-02 0.586E-01
DAV: 27 -0.242891086281E+04 -0.40618E-02 -0.11830E-03 2481 0.190E-01 0.501E-01
DAV: 28 -0.242891223599E+04 -0.13732E-02 -0.34897E-03 2022 0.969E-02 0.528E-01
DAV: 29 -0.242891198470E+04 0.25129E-03 -0.85537E-04 1995 0.449E-02 0.528E-01
DAV: 30 -0.242891159348E+04 0.39123E-03 -0.14736E-04 2085 0.196E-02 0.522E-01
DAV: 31 -0.242891159107E+04 0.24041E-05 -0.41018E-05 1752 0.705E-03
48 F= -.24289116E+04 E0= -.24289409E+04 d E =0.231750E-01
curvature: -0.33 expect dE=-0.966E-02 dE for cont linesearch -0.101E-03
ZBRENT: increasing intervall
opt : 0.0477 next Energy= -2428.911994 (dE= 0.228E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891164842E+04 -0.54945E-04 -0.39161E-02 1734 0.237E-01 0.523E-01
DAV: 2 -0.242890256816E+04 0.90803E-02 -0.20762E-02 2679 0.261E-01 0.365E-01
DAV: 3 -0.242889562258E+04 0.69456E-02 -0.26387E-02 2229 0.208E-01 0.389E-01
DAV: 4 -0.242888949921E+04 0.61234E-02 -0.12149E-02 2166 0.146E-01 0.319E-01
DAV: 5 -0.242888771264E+04 0.17866E-02 -0.26859E-03 2022 0.652E-02 0.322E-01
DAV: 6 -0.242889012722E+04 -0.24146E-02 -0.61347E-04 2121 0.450E-02 0.309E-01
DAV: 7 -0.242890698508E+04 -0.16858E-01 -0.10041E-02 2832 0.453E-01 0.319E-01
DAV: 8 -0.242891394501E+04 -0.69599E-02 -0.24055E-02 2031 0.214E-01 0.353E-01
DAV: 9 -0.242891973674E+04 -0.57917E-02 -0.40727E-03 2409 0.157E-01 0.387E-01
DAV: 10 -0.242891843122E+04 0.13055E-02 -0.29784E-03 1905 0.633E-02 0.373E-01
DAV: 11 -0.242891843028E+04 0.94055E-06 -0.98536E-05 2040 0.954E-03
49 F= -.24289184E+04 E0= -.24289473E+04 d E =0.163358E-01
curvature: -1.34 expect dE=-0.521E-01 dE for cont linesearch -0.167E-03
ZBRENT: increasing intervall
opt : 0.0935 next Energy= -2428.918659 (dE= 0.161E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891880454E+04 -0.37333E-03 -0.15685E-01 1734 0.475E-01 0.388E-01
DAV: 2 -0.242890888915E+04 0.99154E-02 -0.89826E-03 2418 0.238E-01 0.246E-01
DAV: 3 -0.242890066411E+04 0.82250E-02 -0.18257E-02 2337 0.279E-01 0.318E-01
DAV: 4 -0.242889625040E+04 0.44137E-02 -0.17624E-02 2103 0.173E-01 0.239E-01
DAV: 5 -0.242889859413E+04 -0.23437E-02 -0.28446E-03 2031 0.673E-02 0.258E-01
DAV: 6 -0.242890489074E+04 -0.62966E-02 -0.21693E-03 2823 0.204E-01 0.235E-01
DAV: 7 -0.242891913612E+04 -0.14245E-01 -0.14094E-02 2670 0.440E-01 0.285E-01
DAV: 8 -0.242891472578E+04 0.44103E-02 -0.14590E-02 2004 0.170E-01 0.275E-01
DAV: 9 -0.242891068916E+04 0.40366E-02 -0.21679E-03 2733 0.130E-01 0.237E-01
DAV: 10 -0.242888768036E+04 0.23009E-01 -0.18591E-02 3003 0.622E-01 0.390E-01
DAV: 11 -0.242889226566E+04 -0.45853E-02 -0.30274E-02 1923 0.149E-01 0.443E-01
DAV: 12 -0.242889700570E+04 -0.47400E-02 -0.10179E-03 2859 0.153E-01 0.370E-01
DAV: 13 -0.242890184838E+04 -0.48427E-02 -0.14987E-02 2463 0.258E-01 0.284E-01
DAV: 14 -0.242891054800E+04 -0.86996E-02 -0.13353E-02 2517 0.301E-01 0.327E-01
DAV: 15 -0.242891546358E+04 -0.49156E-02 -0.14179E-02 2013 0.160E-01 0.404E-01
DAV: 16 -0.242892268724E+04 -0.72237E-02 -0.23260E-03 3174 0.157E-01 0.483E-01
DAV: 17 -0.242893112585E+04 -0.84386E-02 -0.61873E-03 2652 0.164E-01 0.620E-01
DAV: 18 -0.242893348037E+04 -0.23545E-02 -0.33795E-03 2031 0.723E-02 0.681E-01
DAV: 19 -0.242893893471E+04 -0.54543E-02 -0.62683E-04 3012 0.823E-02 0.731E-01
DAV: 20 -0.242894553223E+04 -0.65975E-02 -0.18400E-03 2724 0.973E-02 0.812E-01
DAV: 21 -0.242892826869E+04 0.17264E-01 -0.34089E-03 2976 0.240E-01 0.684E-01
DAV: 22 -0.242890859933E+04 0.19669E-01 -0.21515E-02 2832 0.399E-01 0.427E-01
DAV: 23 -0.242889849564E+04 0.10104E-01 -0.34154E-02 2463 0.383E-01 0.248E-01
DAV: 24 -0.242888562961E+04 0.12866E-01 -0.16685E-02 2256 0.379E-01 0.387E-01
DAV: 25 -0.242889063355E+04 -0.50039E-02 -0.15904E-02 1941 0.150E-01 0.399E-01
DAV: 26 -0.242887814304E+04 0.12491E-01 -0.16631E-04 3048 0.235E-01 0.502E-01
DAV: 27 -0.242888221624E+04 -0.40732E-02 -0.20572E-03 2058 0.796E-02 0.488E-01
DAV: 28 -0.242888936132E+04 -0.71451E-02 -0.20498E-03 2877 0.150E-01 0.409E-01
DAV: 29 -0.242889598040E+04 -0.66191E-02 -0.49837E-03 2472 0.187E-01 0.335E-01
DAV: 30 -0.242890043156E+04 -0.44512E-02 -0.73201E-03 2193 0.158E-01 0.279E-01
DAV: 31 -0.242890210320E+04 -0.16716E-02 -0.20197E-03 2022 0.655E-02 0.257E-01
DAV: 32 -0.242890278599E+04 -0.68280E-03 -0.17734E-04 2220 0.266E-02 0.270E-01
DAV: 33 -0.242890278844E+04 -0.24450E-05 -0.62426E-05 2013 0.126E-02
50 F= -.24289028E+04 E0= -.24289386E+04 d E =0.319776E-01
curvature: -1.83 expect dE=-0.689E-01 dE for cont linesearch -0.131E-04
trial: gam= 0.68947 g(F)= 0.377E-01 g(S)= 0.000E+00 ort =-0.267E-02 (trialstep = 0.293E-01)
search vector abs. value= 0.504E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890289425E+04 -0.10826E-03 -0.32385E-02 1734 0.219E-01 0.291E-01
DAV: 2 -0.242889655711E+04 0.63371E-02 -0.81301E-03 2769 0.173E-01 0.298E-01
DAV: 3 -0.242889423219E+04 0.23249E-02 -0.48197E-03 2022 0.794E-02 0.265E-01
DAV: 4 -0.242889757761E+04 -0.33454E-02 -0.92211E-04 2157 0.778E-02 0.253E-01
DAV: 5 -0.242890208616E+04 -0.45086E-02 -0.27235E-03 2697 0.149E-01 0.207E-01
DAV: 6 -0.242891825467E+04 -0.16169E-01 -0.70274E-03 2796 0.497E-01 0.284E-01
DAV: 7 -0.242892514254E+04 -0.68879E-02 -0.30978E-02 1995 0.180E-01 0.437E-01
DAV: 8 -0.242892768872E+04 -0.25462E-02 -0.21351E-03 2157 0.634E-02 0.499E-01
DAV: 9 -0.242892660398E+04 0.10847E-02 -0.30639E-04 1995 0.290E-02 0.512E-01
DAV: 10 -0.242891443038E+04 0.12174E-01 -0.29577E-03 2463 0.282E-01 0.531E-01
DAV: 11 -0.242891096979E+04 0.34606E-02 -0.89718E-03 2058 0.236E-01 0.735E-01
DAV: 12 -0.242891115744E+04 -0.18765E-03 -0.50855E-03 1932 0.744E-02 0.659E-01
DAV: 13 -0.242891091636E+04 0.24108E-03 -0.31458E-04 2067 0.207E-02 0.638E-01
DAV: 14 -0.242890624960E+04 0.46668E-02 -0.34046E-04 2661 0.117E-01 0.636E-01
DAV: 15 -0.242889782170E+04 0.84279E-02 -0.24369E-03 2697 0.197E-01 0.687E-01
DAV: 16 -0.242889694670E+04 0.87501E-03 -0.39764E-03 1995 0.657E-02 0.656E-01
DAV: 17 -0.242890050200E+04 -0.35553E-02 -0.65822E-04 2139 0.981E-02 0.555E-01
DAV: 18 -0.242890070922E+04 -0.20722E-03 -0.14060E-03 2058 0.575E-02 0.453E-01
DAV: 19 -0.242890385064E+04 -0.31414E-02 -0.54148E-04 2373 0.111E-01 0.378E-01
DAV: 20 -0.242890546980E+04 -0.16192E-02 -0.12430E-03 2067 0.672E-02 0.337E-01
DAV: 21 -0.242891015124E+04 -0.46814E-02 -0.53329E-04 2733 0.150E-01 0.327E-01
DAV: 22 -0.242889912115E+04 0.11030E-01 -0.24405E-03 2472 0.318E-01 0.434E-01
DAV: 23 -0.242889797223E+04 0.11489E-02 -0.28304E-03 2031 0.484E-02 0.433E-01
DAV: 24 -0.242889664166E+04 0.13306E-02 -0.22098E-04 2373 0.368E-02 0.440E-01
DAV: 25 -0.242889653305E+04 0.10861E-03 -0.17337E-04 1986 0.142E-02 0.430E-01
DAV: 26 -0.242889676535E+04 -0.23230E-03 -0.52264E-06 1383 0.733E-03 0.419E-01
DAV: 27 -0.242890242596E+04 -0.56606E-02 -0.46681E-04 2868 0.147E-01 0.387E-01
DAV: 28 -0.242890116404E+04 0.12619E-02 -0.11138E-03 2049 0.543E-02 0.463E-01
DAV: 29 -0.242890453887E+04 -0.33748E-02 -0.60289E-04 2121 0.116E-01 0.373E-01
DAV: 30 -0.242890681655E+04 -0.22777E-02 -0.14269E-03 2067 0.851E-02 0.311E-01
DAV: 31 -0.242890946059E+04 -0.26440E-02 -0.89202E-04 2157 0.865E-02 0.291E-01
DAV: 32 -0.242891127898E+04 -0.18184E-02 -0.10272E-03 2040 0.611E-02 0.303E-01
DAV: 33 -0.242891189450E+04 -0.61552E-03 -0.33846E-04 2049 0.275E-02 0.313E-01
DAV: 34 -0.242891258030E+04 -0.68580E-03 -0.27832E-05 1680 0.207E-02 0.307E-01
DAV: 35 -0.242891152297E+04 0.10573E-02 -0.48811E-05 2013 0.322E-02 0.317E-01
DAV: 36 -0.242890884655E+04 0.26764E-02 -0.27824E-04 2337 0.769E-02 0.328E-01
DAV: 37 -0.242889879671E+04 0.10050E-01 -0.28116E-03 2391 0.286E-01 0.443E-01
DAV: 38 -0.242889470678E+04 0.40899E-02 -0.71591E-03 2058 0.127E-01 0.491E-01
DAV: 39 -0.242889429913E+04 0.40766E-03 -0.21520E-03 1950 0.500E-02 0.446E-01
DAV: 40 -0.242889425784E+04 0.41282E-04 -0.35728E-05 1923 0.609E-03 0.446E-01
DAV: 41 -0.242889379600E+04 0.46185E-03 -0.24309E-06 1464 0.102E-02 0.456E-01
DAV: 42 -0.242889805785E+04 -0.42618E-02 -0.30213E-04 2265 0.104E-01 0.357E-01
DAV: 43 -0.242889935604E+04 -0.12982E-02 -0.59267E-04 2049 0.389E-02 0.330E-01
DAV: 44 -0.242890181861E+04 -0.24626E-02 -0.13671E-04 2436 0.744E-02 0.284E-01
DAV: 45 -0.242890213927E+04 -0.32066E-03 -0.49681E-04 1986 0.207E-02 0.293E-01
DAV: 46 -0.242890198116E+04 0.15811E-03 -0.18890E-05 1500 0.652E-03 0.300E-01
DAV: 47 -0.242891008993E+04 -0.81088E-02 -0.24619E-03 2247 0.238E-01 0.232E-01
DAV: 48 -0.242891164005E+04 -0.15501E-02 -0.29998E-03 1995 0.541E-02 0.260E-01
DAV: 49 -0.242891180486E+04 -0.16481E-03 -0.24772E-04 2076 0.172E-02 0.268E-01
DAV: 50 -0.242891192832E+04 -0.12346E-03 -0.62124E-06 1338 0.499E-03 0.268E-01
DAV: 51 -0.242891184032E+04 0.88000E-04 -0.23018E-05 1356 0.511E-03 0.271E-01
DAV: 52 -0.242892304366E+04 -0.11203E-01 -0.20279E-03 2616 0.269E-01 0.310E-01
DAV: 53 -0.242893587421E+04 -0.12831E-01 -0.88810E-03 2436 0.247E-01 0.401E-01
DAV: 54 -0.242893766200E+04 -0.17878E-02 -0.74603E-03 1932 0.828E-02 0.437E-01
DAV: 55 -0.242893310202E+04 0.45600E-02 -0.26147E-04 2238 0.711E-02 0.421E-01
DAV: 56 -0.242893382284E+04 -0.72082E-03 -0.23207E-04 1815 0.171E-02 0.416E-01
DAV: 57 -0.242893961988E+04 -0.57970E-02 -0.28950E-04 2337 0.870E-02 0.438E-01
DAV: 58 -0.242894217056E+04 -0.25507E-02 -0.60354E-04 2058 0.429E-02 0.455E-01
DAV: 59 -0.242894121125E+04 0.95932E-03 -0.21513E-04 1968 0.195E-02 0.453E-01
DAV: 60 -0.242893674853E+04 0.44627E-02 -0.17470E-04 2202 0.644E-02 0.434E-01
DAV: 61 -0.242893604325E+04 0.70528E-03 -0.25282E-04 1968 0.187E-02 0.428E-01
DAV: 62 -0.242892429897E+04 0.11744E-01 -0.13998E-03 2535 0.196E-01 0.379E-01
DAV: 63 -0.242891314213E+04 0.11157E-01 -0.53498E-03 2337 0.242E-01 0.344E-01
DAV: 64 -0.242890757170E+04 0.55704E-02 -0.70745E-03 2103 0.179E-01 0.326E-01
DAV: 65 -0.242890660839E+04 0.96332E-03 -0.40779E-03 2040 0.805E-02 0.282E-01
DAV: 66 -0.242890428789E+04 0.23205E-02 -0.23190E-04 2778 0.704E-02 0.291E-01
DAV: 67 -0.242889401323E+04 0.10275E-01 -0.22782E-03 2301 0.262E-01 0.476E-01
DAV: 68 -0.242889453940E+04 -0.52617E-03 -0.42738E-03 1932 0.528E-02 0.413E-01
DAV: 69 -0.242889461856E+04 -0.79161E-04 -0.10260E-04 2022 0.104E-02 0.417E-01
DAV: 70 -0.242889497169E+04 -0.35313E-03 -0.19890E-06 1401 0.103E-02 0.416E-01
DAV: 71 -0.242889856621E+04 -0.35945E-02 -0.17727E-04 2436 0.886E-02 0.361E-01
DAV: 72 -0.242889920255E+04 -0.63634E-03 -0.47714E-04 2004 0.253E-02 0.363E-01
DAV: 73 -0.242889760220E+04 0.16003E-02 -0.14516E-04 2058 0.427E-02 0.407E-01
DAV: 74 -0.242889945150E+04 -0.18493E-02 0.11525E-05 1698 0.490E-02 0.389E-01
DAV: 75 -0.242890080287E+04 -0.13514E-02 -0.22368E-04 2373 0.376E-02 0.393E-01
DAV: 76 -0.242890026353E+04 0.53934E-03 -0.11603E-04 2058 0.175E-02 0.407E-01
DAV: 77 -0.242890002246E+04 0.24107E-03 -0.14537E-05 1500 0.982E-03 0.410E-01
DAV: 78 -0.242889808756E+04 0.19349E-02 -0.64276E-05 2247 0.529E-02 0.435E-01
DAV: 79 -0.242889502587E+04 0.30617E-02 -0.34519E-04 2265 0.761E-02 0.481E-01
DAV: 80 -0.242889405462E+04 0.97124E-03 -0.56645E-04 2058 0.321E-02 0.489E-01
DAV: 81 -0.242889286948E+04 0.11851E-02 -0.60817E-06 1554 0.279E-02 0.512E-01
DAV: 82 -0.242890079510E+04 -0.79256E-02 -0.97514E-04 2283 0.200E-01 0.335E-01
DAV: 83 -0.242890255727E+04 -0.17622E-02 -0.20084E-03 2031 0.563E-02 0.306E-01
DAV: 84 -0.242890251608E+04 0.41187E-04 -0.25933E-04 1932 0.176E-02 0.309E-01
DAV: 85 -0.242890290460E+04 -0.38852E-03 -0.43244E-05 2022 0.140E-02 0.288E-01
DAV: 86 -0.242890267964E+04 0.22496E-03 -0.12193E-05 1365 0.826E-03 0.283E-01
DAV: 87 -0.242890399429E+04 -0.13146E-02 -0.26826E-04 2121 0.410E-02 0.240E-01
DAV: 88 -0.242890305276E+04 0.94153E-03 -0.23767E-05 1734 0.290E-02 0.249E-01
DAV: 89 -0.242890255197E+04 0.50078E-03 -0.36256E-05 1824 0.160E-02 0.252E-01
DAV: 90 -0.242890210442E+04 0.44755E-03 -0.22681E-05 1752 0.143E-02 0.255E-01
DAV: 91 -0.242890181201E+04 0.29241E-03 -0.36330E-05 1887 0.108E-02 0.253E-01
DAV: 92 -0.242890297671E+04 -0.11647E-02 -0.13635E-04 2112 0.355E-02 0.224E-01
DAV: 93 -0.242889442633E+04 0.85504E-02 -0.96302E-04 2364 0.215E-01 0.351E-01
DAV: 94 -0.242889251234E+04 0.19140E-02 -0.22957E-03 2040 0.537E-02 0.370E-01
DAV: 95 -0.242889189659E+04 0.61574E-03 -0.37259E-04 2067 0.242E-02 0.367E-01
DAV: 96 -0.242889169226E+04 0.20434E-03 -0.14207E-05 1491 0.567E-03 0.369E-01
DAV: 97 -0.242889646526E+04 -0.47730E-02 -0.23129E-04 2355 0.106E-01 0.288E-01
DAV: 98 -0.242889648169E+04 -0.16428E-04 -0.48199E-04 1914 0.161E-02 0.304E-01
DAV: 99 -0.242889672471E+04 -0.24302E-03 -0.95221E-06 1509 0.650E-03 0.301E-01
DAV: 100 -0.242889652660E+04 0.19811E-03 -0.47174E-05 1923 0.852E-03 0.316E-01
DAV: 101 -0.242889686549E+04 -0.33889E-03 -0.34114E-06 1311 0.886E-03 0.313E-01
DAV: 102 -0.242889687742E+04 -0.11926E-04 -0.10998E-04 1914 0.107E-02 0.333E-01
DAV: 103 -0.242889785911E+04 -0.98169E-03 -0.61897E-06 1581 0.250E-02 0.323E-01
DAV: 104 -0.242889792525E+04 -0.66148E-04 -0.62392E-05 1860 0.653E-03 0.330E-01
DAV: 105 -0.242889807676E+04 -0.15150E-03 -0.62524E-06 1365 0.576E-03 0.322E-01
DAV: 106 -0.242889805210E+04 0.24660E-04 -0.20905E-06 1032 0.175E-03 0.322E-01
DAV: 107 -0.242890807391E+04 -0.10022E-01 -0.11392E-03 2796 0.301E-01 0.255E-01
DAV: 108 -0.242890673267E+04 0.13412E-02 -0.28369E-03 1977 0.657E-02 0.301E-01
DAV: 109 -0.242890671688E+04 0.15798E-04 -0.35603E-04 1995 0.196E-02 0.287E-01
DAV: 110 -0.242890672273E+04 -0.58590E-05 -0.14622E-05 1437 0.642E-03
51 F= -.24289067E+04 E0= -.24289399E+04 d E =-.393430E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003934 1 .order -0.000978 -0.001052 -0.000905
step: 0.1173(harm= 0.2103) dis= 0.00288 next Energy= -2428.906558 (dE=-0.377E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890895737E+04 -0.22405E-02 -0.29295E-01 1704 0.651E-01 0.328E-01
DAV: 2 -0.242890262491E+04 0.63325E-02 -0.20572E-02 2616 0.246E-01 0.319E-01
DAV: 3 -0.242889938841E+04 0.32365E-02 -0.16074E-02 2040 0.141E-01 0.240E-01
DAV: 4 -0.242889458804E+04 0.48004E-02 -0.16284E-03 2103 0.114E-01 0.265E-01
DAV: 5 -0.242891191177E+04 -0.17324E-01 -0.58058E-03 2598 0.481E-01 0.214E-01
DAV: 6 -0.242893034510E+04 -0.18433E-01 -0.36955E-02 2391 0.420E-01 0.393E-01
DAV: 7 -0.242891785770E+04 0.12487E-01 -0.15654E-02 2094 0.282E-01 0.365E-01
DAV: 8 -0.242891667350E+04 0.11842E-02 -0.32840E-03 2040 0.604E-02 0.331E-01
DAV: 9 -0.242890333025E+04 0.13343E-01 -0.51061E-03 3057 0.354E-01 0.270E-01
DAV: 10 -0.242887449244E+04 0.28838E-01 -0.58876E-03 2598 0.553E-01 0.467E-01
DAV: 11 -0.242888361764E+04 -0.91252E-02 -0.28623E-02 1950 0.173E-01 0.413E-01
DAV: 12 -0.242888312349E+04 0.49414E-03 -0.10656E-03 2049 0.351E-02 0.405E-01
DAV: 13 -0.242888413547E+04 -0.10120E-02 -0.11750E-04 2040 0.175E-02 0.407E-01
DAV: 14 -0.242888987585E+04 -0.57404E-02 -0.11805E-03 2490 0.856E-02 0.416E-01
DAV: 15 -0.242889020545E+04 -0.32960E-03 -0.75088E-04 1959 0.252E-02 0.429E-01
DAV: 16 -0.242888978935E+04 0.41610E-03 -0.36216E-05 1869 0.103E-02 0.421E-01
DAV: 17 -0.242888966072E+04 0.12863E-03 -0.85311E-06 1221 0.360E-03 0.420E-01
DAV: 18 -0.242888982149E+04 -0.16077E-03 -0.11740E-06 1005 0.296E-03 0.421E-01
DAV: 19 -0.242889616857E+04 -0.63471E-02 -0.46000E-04 2760 0.119E-01 0.472E-01
DAV: 20 -0.242890126824E+04 -0.50997E-02 -0.20024E-03 2382 0.124E-01 0.541E-01
DAV: 21 -0.242890376249E+04 -0.24942E-02 -0.29254E-03 2067 0.895E-02 0.542E-01
DAV: 22 -0.242890584301E+04 -0.20805E-02 -0.78689E-04 2454 0.747E-02 0.554E-01
DAV: 23 -0.242890898258E+04 -0.31396E-02 -0.94306E-04 2823 0.111E-01 0.595E-01
DAV: 24 -0.242891171797E+04 -0.27354E-02 -0.28163E-03 2265 0.980E-02 0.706E-01
DAV: 25 -0.242891179957E+04 -0.81592E-04 -0.10912E-03 1932 0.353E-02 0.698E-01
DAV: 26 -0.242891116914E+04 0.63043E-03 -0.13919E-05 1500 0.197E-02 0.717E-01
DAV: 27 -0.242890766486E+04 0.35043E-02 -0.35992E-04 2472 0.103E-01 0.770E-01
DAV: 28 -0.242890822164E+04 -0.55678E-03 -0.59049E-04 1941 0.236E-02 0.780E-01
DAV: 29 -0.242890829406E+04 -0.72418E-04 -0.46152E-05 1860 0.709E-03 0.802E-01
DAV: 30 -0.242890858428E+04 -0.29023E-03 -0.19596E-06 1401 0.938E-03 0.800E-01
DAV: 31 -0.242891044617E+04 -0.18619E-02 -0.89055E-05 2346 0.579E-02 0.786E-01
DAV: 32 -0.242891185869E+04 -0.14125E-02 -0.52921E-04 2283 0.472E-02 0.785E-01
DAV: 33 -0.242891197006E+04 -0.11137E-03 -0.33280E-04 1950 0.189E-02 0.769E-01
DAV: 34 -0.242891206948E+04 -0.99421E-04 -0.55758E-06 1329 0.391E-03 0.771E-01
DAV: 35 -0.242891205829E+04 0.11187E-04 -0.27677E-06 1050 0.303E-03 0.772E-01
DAV: 36 -0.242891272363E+04 -0.66533E-03 -0.20642E-05 1896 0.358E-02 0.756E-01
DAV: 37 -0.242891281582E+04 -0.92191E-04 -0.56909E-04 2733 0.807E-02 0.730E-01
DAV: 38 -0.242891319487E+04 -0.37905E-03 -0.81962E-04 1968 0.295E-02 0.717E-01
DAV: 39 -0.242891343030E+04 -0.23543E-03 -0.24699E-05 1707 0.950E-03 0.713E-01
DAV: 40 -0.242891337180E+04 0.58505E-04 -0.17188E-05 1599 0.113E-02 0.691E-01
DAV: 41 -0.242891331467E+04 0.57128E-04 -0.30047E-05 1761 0.112E-02 0.680E-01
DAV: 42 -0.242891340892E+04 -0.94250E-04 -0.17938E-05 1527 0.558E-03 0.679E-01
DAV: 43 -0.242891388181E+04 -0.47290E-03 -0.11368E-05 1500 0.142E-02 0.674E-01
DAV: 44 -0.242891559142E+04 -0.17096E-02 -0.32276E-04 2364 0.595E-02 0.613E-01
DAV: 45 -0.242891544929E+04 0.14213E-03 -0.27320E-04 1923 0.156E-02 0.604E-01
DAV: 46 -0.242891581677E+04 -0.36748E-03 -0.76559E-06 1491 0.963E-03 0.611E-01
DAV: 47 -0.242892292134E+04 -0.71046E-02 -0.15809E-03 2931 0.178E-01 0.590E-01
DAV: 48 -0.242892237790E+04 0.54344E-03 -0.22483E-03 1995 0.624E-02 0.580E-01
DAV: 49 -0.242892268915E+04 -0.31125E-03 -0.31364E-04 1986 0.191E-02 0.585E-01
DAV: 50 -0.242892265684E+04 0.32307E-04 -0.13871E-05 1428 0.395E-03 0.586E-01
DAV: 51 -0.242892270614E+04 -0.49300E-04 -0.16105E-06 1077 0.209E-03 0.583E-01
DAV: 52 -0.242894043221E+04 -0.17726E-01 -0.66242E-03 2931 0.348E-01 0.662E-01
DAV: 53 -0.242894450378E+04 -0.40716E-02 -0.11646E-02 1950 0.948E-02 0.743E-01
DAV: 54 -0.242894238307E+04 0.21207E-02 -0.50386E-04 2022 0.376E-02 0.732E-01
DAV: 55 -0.242894282808E+04 -0.44501E-03 -0.49234E-05 1914 0.105E-02 0.730E-01
DAV: 56 -0.242893840516E+04 0.44229E-02 -0.18424E-04 2418 0.658E-02 0.711E-01
DAV: 57 -0.242890562503E+04 0.32780E-01 -0.21067E-02 2967 0.635E-01 0.453E-01
DAV: 58 -0.242890792741E+04 -0.23024E-02 -0.36784E-02 1959 0.158E-01 0.406E-01
DAV: 59 -0.242890739024E+04 0.53717E-03 -0.80448E-04 2139 0.382E-02 0.420E-01
DAV: 60 -0.242890642801E+04 0.96223E-03 -0.94703E-05 2193 0.331E-02 0.424E-01
DAV: 61 -0.242890529763E+04 0.11304E-02 -0.14039E-04 2328 0.437E-02 0.437E-01
DAV: 62 -0.242889626930E+04 0.90283E-02 -0.28301E-03 2922 0.199E-01 0.392E-01
DAV: 63 -0.242889555570E+04 0.71361E-03 -0.50663E-03 1977 0.693E-02 0.382E-01
DAV: 64 -0.242889976526E+04 -0.42096E-02 -0.40901E-04 2517 0.105E-01 0.332E-01
DAV: 65 -0.242891152698E+04 -0.11762E-01 -0.47372E-03 2877 0.392E-01 0.284E-01
DAV: 66 -0.242891289421E+04 -0.13672E-02 -0.13436E-02 1923 0.988E-02 0.317E-01
DAV: 67 -0.242891087265E+04 0.20216E-02 -0.30712E-04 2346 0.742E-02 0.323E-01
DAV: 68 -0.242891252758E+04 -0.16549E-02 -0.45103E-04 2184 0.496E-02 0.357E-01
DAV: 69 -0.242891143406E+04 0.10935E-02 -0.43114E-04 2103 0.393E-02 0.383E-01
DAV: 70 -0.242891260160E+04 -0.11675E-02 -0.46247E-05 2058 0.338E-02 0.390E-01
DAV: 71 -0.242891220699E+04 0.39461E-03 -0.82349E-05 2031 0.142E-02 0.400E-01
DAV: 72 -0.242890773048E+04 0.44765E-02 -0.43170E-04 2697 0.132E-01 0.405E-01
DAV: 73 -0.242890762848E+04 0.10200E-03 -0.10261E-03 1950 0.247E-02 0.400E-01
DAV: 74 -0.242890848077E+04 -0.85229E-03 -0.48006E-05 1995 0.337E-02 0.388E-01
DAV: 75 -0.242891186773E+04 -0.33870E-02 -0.60579E-04 2814 0.113E-01 0.407E-01
DAV: 76 -0.242891297104E+04 -0.11033E-02 -0.18620E-03 1986 0.472E-02 0.457E-01
DAV: 77 -0.242890812747E+04 0.48436E-02 -0.70409E-04 2814 0.135E-01 0.403E-01
DAV: 78 -0.242891077460E+04 -0.26471E-02 -0.59315E-04 2130 0.786E-02 0.379E-01
DAV: 79 -0.242891209812E+04 -0.13235E-02 -0.19187E-04 2319 0.401E-02 0.378E-01
DAV: 80 -0.242891281840E+04 -0.72028E-03 -0.21016E-04 2013 0.235E-02 0.393E-01
DAV: 81 -0.242891272704E+04 0.91356E-04 -0.58360E-05 1860 0.870E-03 0.401E-01
DAV: 82 -0.242891456850E+04 -0.18415E-02 -0.68722E-05 2130 0.509E-02 0.404E-01
DAV: 83 -0.242891649216E+04 -0.19237E-02 -0.40584E-04 2283 0.518E-02 0.435E-01
DAV: 84 -0.242891641633E+04 0.75832E-04 -0.30514E-04 1887 0.165E-02 0.447E-01
DAV: 85 -0.242891634853E+04 0.67798E-04 -0.33942E-06 1293 0.274E-03 0.446E-01
DAV: 86 -0.242891604838E+04 0.30016E-03 -0.30985E-06 1302 0.731E-03 0.441E-01
DAV: 87 -0.242891678799E+04 -0.73961E-03 -0.13678E-03 2067 0.568E-02 0.369E-01
DAV: 88 -0.242891484598E+04 0.19420E-02 -0.19206E-04 2373 0.520E-02 0.358E-01
DAV: 89 -0.242891296421E+04 0.18818E-02 -0.33130E-04 2481 0.579E-02 0.354E-01
DAV: 90 -0.242891102193E+04 0.19423E-02 -0.38508E-04 2328 0.650E-02 0.356E-01
DAV: 91 -0.242891055912E+04 0.46281E-03 -0.68497E-04 2031 0.322E-02 0.347E-01
DAV: 92 -0.242890649822E+04 0.40609E-02 -0.10847E-03 3012 0.119E-01 0.297E-01
DAV: 93 -0.242890610823E+04 0.38998E-03 -0.15679E-03 1959 0.400E-02 0.290E-01
DAV: 94 -0.242890549711E+04 0.61112E-03 -0.62135E-05 2157 0.256E-02 0.303E-01
DAV: 95 -0.242890612996E+04 -0.63284E-03 -0.91609E-05 2103 0.194E-02 0.311E-01
DAV: 96 -0.242890662524E+04 -0.49528E-03 -0.28117E-05 1761 0.164E-02 0.311E-01
DAV: 97 -0.242890431477E+04 0.23105E-02 -0.74321E-04 2445 0.707E-02 0.260E-01
DAV: 98 -0.242890336159E+04 0.95319E-03 -0.12673E-03 2049 0.467E-02 0.239E-01
DAV: 99 -0.242890293449E+04 0.42710E-03 -0.39204E-04 2058 0.276E-02 0.240E-01
DAV: 100 -0.242890267006E+04 0.26443E-03 -0.10528E-04 2013 0.175E-02 0.245E-01
DAV: 101 -0.242890262900E+04 0.41058E-04 -0.56173E-05 1941 0.104E-02 0.252E-01
DAV: 102 -0.242889962118E+04 0.30078E-02 -0.85526E-05 2445 0.830E-02 0.290E-01
DAV: 103 -0.242889850442E+04 0.11168E-02 -0.56373E-04 2040 0.340E-02 0.299E-01
DAV: 104 -0.242889874258E+04 -0.23816E-03 -0.12815E-04 1959 0.129E-02 0.302E-01
DAV: 105 -0.242889797898E+04 0.76360E-03 -0.39710E-06 1527 0.206E-02 0.312E-01
DAV: 106 -0.242889971781E+04 -0.17388E-02 -0.49661E-06 1698 0.462E-02 0.289E-01
DAV: 107 -0.242890397741E+04 -0.42596E-02 -0.15578E-03 2679 0.141E-01 0.248E-01
DAV: 108 -0.242890436495E+04 -0.38754E-03 -0.21525E-03 1923 0.426E-02 0.246E-01
DAV: 109 -0.242890541976E+04 -0.10548E-02 -0.39579E-05 1968 0.316E-02 0.244E-01
DAV: 110 -0.242890710574E+04 -0.16860E-02 -0.20873E-04 2535 0.508E-02 0.252E-01
DAV: 111 -0.242890837875E+04 -0.12730E-02 -0.30155E-04 2085 0.418E-02 0.263E-01
DAV: 112 -0.242890530693E+04 0.30718E-02 -0.34959E-04 2310 0.903E-02 0.272E-01
DAV: 113 -0.242889929003E+04 0.60169E-02 -0.18031E-03 2616 0.166E-01 0.289E-01
DAV: 114 -0.242889961248E+04 -0.32245E-03 -0.23860E-03 1923 0.408E-02 0.286E-01
DAV: 115 -0.242889885171E+04 0.76077E-03 -0.98662E-05 2445 0.243E-02 0.298E-01
DAV: 116 -0.242889784841E+04 0.10033E-02 -0.12692E-04 2076 0.226E-02 0.286E-01
DAV: 117 -0.242889104329E+04 0.68051E-02 -0.82984E-04 2382 0.132E-01 0.379E-01
DAV: 118 -0.242889402312E+04 -0.29798E-02 -0.90054E-04 2058 0.597E-02 0.321E-01
DAV: 119 -0.242889535953E+04 -0.13364E-02 -0.21670E-04 2157 0.290E-02 0.303E-01
DAV: 120 -0.242889624270E+04 -0.88317E-03 -0.15806E-04 2058 0.206E-02 0.299E-01
DAV: 121 -0.242889630752E+04 -0.64820E-04 -0.13660E-04 2013 0.173E-02 0.294E-01
DAV: 122 -0.242889970546E+04 -0.33979E-02 -0.63166E-04 2931 0.102E-01 0.251E-01
DAV: 123 -0.242889849478E+04 0.12107E-02 -0.19115E-03 2013 0.498E-02 0.290E-01
DAV: 124 -0.242889955371E+04 -0.10589E-02 -0.38645E-04 2337 0.377E-02 0.290E-01
DAV: 125 -0.242890368464E+04 -0.41309E-02 -0.10855E-03 2760 0.121E-01 0.301E-01
DAV: 126 -0.242890488683E+04 -0.12022E-02 -0.40894E-03 1914 0.659E-02 0.413E-01
DAV: 127 -0.242890287958E+04 0.20073E-02 -0.27821E-03 2013 0.754E-02 0.278E-01
DAV: 128 -0.242890448792E+04 -0.16083E-02 -0.45115E-04 2103 0.493E-02 0.255E-01
DAV: 129 -0.242890912784E+04 -0.46399E-02 -0.76884E-04 2688 0.140E-01 0.254E-01
DAV: 130 -0.242890943285E+04 -0.30502E-03 -0.16623E-03 1932 0.340E-02 0.285E-01
DAV: 131 -0.242890930494E+04 0.12791E-03 -0.19653E-05 1599 0.593E-03 0.284E-01
DAV: 132 -0.242891470900E+04 -0.54041E-02 -0.47098E-04 2454 0.152E-01 0.287E-01
DAV: 133 -0.242891779819E+04 -0.30892E-02 -0.20166E-03 2184 0.845E-02 0.317E-01
DAV: 134 -0.242891468586E+04 0.31123E-02 -0.62765E-04 2139 0.783E-02 0.309E-01
DAV: 135 -0.242891529148E+04 -0.60563E-03 -0.74122E-05 1761 0.175E-02 0.309E-01
DAV: 136 -0.242891411305E+04 0.11784E-02 -0.68842E-05 2202 0.303E-02 0.301E-01
DAV: 137 -0.242890874810E+04 0.53650E-02 -0.13014E-03 3030 0.153E-01 0.257E-01
DAV: 138 -0.242890160911E+04 0.71390E-02 -0.55797E-03 2580 0.233E-01 0.249E-01
DAV: 139 -0.242889771079E+04 0.38983E-02 -0.91098E-03 2067 0.162E-01 0.285E-01
DAV: 140 -0.242889568519E+04 0.20256E-02 -0.21248E-03 2022 0.734E-02 0.321E-01
DAV: 141 -0.242889529325E+04 0.39195E-03 -0.37784E-04 1950 0.227E-02 0.329E-01
DAV: 142 -0.242888949799E+04 0.57953E-02 -0.66744E-04 2940 0.119E-01 0.409E-01
DAV: 143 -0.242889007735E+04 -0.57936E-03 -0.98428E-04 1941 0.273E-02 0.405E-01
DAV: 144 -0.242889234499E+04 -0.22676E-02 -0.12386E-04 2409 0.479E-02 0.372E-01
DAV: 145 -0.242889248862E+04 -0.14363E-03 -0.12470E-04 1914 0.142E-02 0.380E-01
DAV: 146 -0.242889820321E+04 -0.57146E-02 -0.37185E-04 2661 0.122E-01 0.320E-01
DAV: 147 -0.242888590097E+04 0.12302E-01 -0.66000E-04 3021 0.245E-01 0.484E-01
DAV: 148 -0.242888700355E+04 -0.11026E-02 -0.15834E-03 1986 0.335E-02 0.476E-01
DAV: 149 -0.242889049238E+04 -0.34888E-02 -0.22142E-04 2508 0.629E-02 0.438E-01
DAV: 150 -0.242889088236E+04 -0.38998E-03 -0.25916E-04 1914 0.143E-02 0.436E-01
DAV: 151 -0.242888964244E+04 0.12399E-02 -0.50868E-04 2787 0.511E-02 0.485E-01
DAV: 152 -0.242888959130E+04 0.51146E-04 -0.18046E-03 1986 0.564E-02 0.569E-01
DAV: 153 -0.242888624274E+04 0.33486E-02 -0.44553E-04 2778 0.696E-02 0.615E-01
DAV: 154 -0.242888502553E+04 0.12172E-02 -0.30388E-04 1977 0.215E-02 0.594E-01
DAV: 155 -0.242888375821E+04 0.12673E-02 -0.18869E-04 2067 0.214E-02 0.584E-01
DAV: 156 -0.242888218960E+04 0.15686E-02 -0.90385E-05 2058 0.206E-02 0.593E-01
DAV: 157 -0.242888041568E+04 0.17739E-02 -0.75881E-05 1968 0.201E-02 0.585E-01
DAV: 158 -0.242888084374E+04 -0.42806E-03 -0.22192E-04 2580 0.278E-02 0.567E-01
DAV: 159 -0.242888177012E+04 -0.92638E-03 -0.58514E-05 2049 0.143E-02 0.566E-01
DAV: 160 -0.242888235952E+04 -0.58940E-03 -0.13328E-05 1437 0.955E-03 0.565E-01
DAV: 161 -0.242888200689E+04 0.35263E-03 -0.35647E-05 1815 0.725E-03 0.557E-01
DAV: 162 -0.242887829281E+04 0.37141E-02 -0.84217E-04 2841 0.793E-02 0.602E-01
DAV: 163 -0.242887774993E+04 0.54288E-03 -0.73390E-04 1986 0.275E-02 0.616E-01
DAV: 164 -0.242887775328E+04 -0.33563E-05 -0.15844E-05 1392 0.523E-03
52 F= -.24288778E+04 E0= -.24289473E+04 d E =0.250352E-01
curvature: -1.09 expect dE=-0.679E-01 dE for cont linesearch -0.563E-03
ZBRENT: increasing intervall
opt : 0.2933 next Energy= -2428.878008 (dE= 0.248E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887642319E+04 0.13267E-02 -0.11710E+00 1704 0.130E+00 0.730E-01
DAV: 2 -0.242886009360E+04 0.16330E-01 -0.18438E-01 2337 0.419E-01 0.847E-01
DAV: 3 -0.242884512786E+04 0.14966E-01 -0.68132E-02 2274 0.253E-01 0.381E-01
DAV: 4 -0.242883882574E+04 0.63021E-02 -0.42972E-02 2247 0.329E-01 0.454E-01
DAV: 5 -0.242883695198E+04 0.18738E-02 -0.27475E-02 2067 0.168E-01 0.218E-01
DAV: 6 -0.242883489934E+04 0.20526E-02 -0.65298E-03 2094 0.117E-01 0.107E-01
DAV: 7 -0.242883451137E+04 0.38797E-03 -0.19631E-03 2049 0.644E-02 0.841E-02
DAV: 8 -0.242883435423E+04 0.15714E-03 -0.77523E-04 2058 0.345E-02 0.536E-02
DAV: 9 -0.242883421167E+04 0.14257E-03 -0.33881E-04 2085 0.375E-02 0.354E-02
DAV: 10 -0.242883417949E+04 0.32173E-04 -0.19049E-04 2049 0.196E-02 0.186E-02
DAV: 11 -0.242883416558E+04 0.13911E-04 -0.64875E-05 1986 0.139E-02 0.138E-02
DAV: 12 -0.242883415887E+04 0.67076E-05 -0.22468E-05 1545 0.948E-03
53 F= -.24288342E+04 E0= -.24289238E+04 d E =0.686296E-01
curvature: -0.49 expect dE=-0.451E-01 dE for cont linesearch -0.764E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.1817 next Energy= -2428.878273 (dE= 0.245E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883558741E+04 -0.14218E-02 -0.47028E-01 1716 0.827E-01 0.207E-01
DAV: 2 -0.242883710528E+04 -0.15179E-02 -0.15092E-02 2076 0.137E-01 0.283E-01
DAV: 3 -0.242883628544E+04 0.81983E-03 -0.69212E-03 2193 0.621E-02 0.112E-01
DAV: 4 -0.242883623930E+04 0.46144E-04 -0.77825E-04 1950 0.258E-02 0.539E-02
DAV: 5 -0.242883622900E+04 0.10303E-04 -0.32466E-04 2076 0.184E-02 0.370E-02
DAV: 6 -0.242883621178E+04 0.17218E-04 -0.15878E-04 2031 0.131E-02 0.152E-02
DAV: 7 -0.242883621136E+04 0.41661E-06 -0.30747E-05 1455 0.631E-03
54 F= -.24288362E+04 E0= -.24289260E+04 d E =0.665771E-01
curvature: -0.33 expect dE=-0.263E-01 dE for cont linesearch -0.504E-04
trial: gam= 1.63136 g(F)= 0.784E-01 g(S)= 0.000E+00 ort =-0.870E-02 (trialstep = 0.217E-01)
search vector abs. value= 0.139E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883740290E+04 -0.11911E-02 -0.48611E-02 1716 0.267E-01 0.624E-02
DAV: 2 -0.242883752181E+04 -0.11890E-03 -0.13401E-03 2058 0.422E-02 0.624E-02
DAV: 3 -0.242883748013E+04 0.41681E-04 -0.31632E-04 2157 0.179E-02 0.375E-02
DAV: 4 -0.242883746844E+04 0.11687E-04 -0.10303E-04 1500 0.846E-03 0.196E-02
DAV: 5 -0.242883746597E+04 0.24747E-05 -0.47488E-05 1284 0.618E-03
55 F= -.24288375E+04 E0= -.24289272E+04 d E =-.125460E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001255 1 .order -0.001264 -0.001391 -0.001137
step: 0.0867(harm= 0.1187) dis= 0.00337 next Energy= -2428.840021 (dE=-0.381E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883906114E+04 -0.15927E-02 -0.43639E-01 1704 0.801E-01 0.194E-01
DAV: 2 -0.242884020739E+04 -0.11463E-02 -0.12745E-02 2058 0.129E-01 0.195E-01
DAV: 3 -0.242883978609E+04 0.42130E-03 -0.29918E-03 2202 0.561E-02 0.115E-01
DAV: 4 -0.242883968849E+04 0.97596E-04 -0.10686E-03 2076 0.260E-02 0.611E-02
DAV: 5 -0.242883966571E+04 0.22781E-04 -0.47284E-04 2094 0.186E-02 0.371E-02
DAV: 6 -0.242883964821E+04 0.17506E-04 -0.14568E-04 2040 0.141E-02 0.132E-02
DAV: 7 -0.242883964777E+04 0.43692E-06 -0.42913E-05 1518 0.710E-03
56 F= -.24288396E+04 E0= -.24289290E+04 d E =-.343641E-02
curvature: -1.15 expect dE=-0.725E-01 dE for cont linesearch -0.193E-03
ZBRENT: extrapolating
opt : 0.1135 next Energy= -2428.839853 (dE=-0.364E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242883974657E+04 -0.98361E-04 -0.74652E-02 1716 0.331E-01 0.821E-02
DAV: 2 -0.242883994754E+04 -0.20097E-03 -0.21827E-03 2058 0.544E-02 0.826E-02
DAV: 3 -0.242883987792E+04 0.69619E-04 -0.59799E-04 2220 0.240E-02 0.509E-02
DAV: 4 -0.242883985729E+04 0.20626E-04 -0.20401E-04 1770 0.113E-02 0.257E-02
DAV: 5 -0.242883985240E+04 0.48949E-05 -0.81333E-05 1554 0.816E-03
57 F= -.24288399E+04 E0= -.24289289E+04 d E =-.364103E-02
curvature: -1.22 expect dE=-0.768E-01 dE for cont linesearch -0.846E-06
trial: gam= 0.03322 g(F)= 0.631E-01 g(S)= 0.000E+00 ort = 0.984E-03 (trialstep = 0.400E-01)
search vector abs. value= 0.647E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884222872E+04 -0.23714E-02 -0.14185E-02 1716 0.141E-01 0.614E-02
DAV: 2 -0.242884230780E+04 -0.79077E-04 -0.10651E-03 2193 0.310E-02 0.769E-02
DAV: 3 -0.242884224946E+04 0.58331E-04 -0.62998E-04 2157 0.169E-02 0.327E-02
DAV: 4 -0.242884224079E+04 0.86794E-05 -0.61859E-05 1518 0.814E-03
58 F= -.24288422E+04 E0= -.24289312E+04 d E =-.238839E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002388 1 .order -0.002405 -0.002528 -0.002283
step: 0.1601(harm= 0.4121) dis= 0.00216 next Energy= -2428.852867 (dE=-0.130E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884768528E+04 -0.54358E-02 -0.12609E-01 1716 0.419E-01 0.186E-01
DAV: 2 -0.242884836706E+04 -0.68178E-03 -0.90600E-03 2193 0.920E-02 0.234E-01
DAV: 3 -0.242884785251E+04 0.51455E-03 -0.62743E-03 2364 0.512E-02 0.102E-01
DAV: 4 -0.242884776815E+04 0.84362E-04 -0.66843E-04 1995 0.260E-02 0.366E-02
DAV: 5 -0.242884775211E+04 0.16041E-04 -0.24296E-04 2067 0.157E-02 0.202E-02
DAV: 6 -0.242884774449E+04 0.76209E-05 -0.64746E-05 1851 0.979E-03
59 F= -.24288477E+04 E0= -.24289359E+04 d E =-.789209E-02
curvature: -0.11 expect dE=-0.252E-02 dE for cont linesearch -0.222E-02
ZBRENT: increasing intervall
opt : 0.4003 next Energy= -2428.851064 (dE=-0.112E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885093530E+04 -0.31832E-02 -0.50921E-01 1704 0.843E-01 0.372E-01
DAV: 2 -0.242885358105E+04 -0.26457E-02 -0.36552E-02 2184 0.186E-01 0.464E-01
DAV: 3 -0.242885170994E+04 0.18711E-02 -0.29083E-02 2373 0.102E-01 0.209E-01
DAV: 4 -0.242885131800E+04 0.39195E-03 -0.29430E-03 2049 0.542E-02 0.824E-02
DAV: 5 -0.242885122226E+04 0.95737E-04 -0.11158E-03 2058 0.325E-02 0.413E-02
DAV: 6 -0.242885118070E+04 0.41562E-04 -0.27239E-04 2058 0.223E-02 0.261E-02
DAV: 7 -0.242885117232E+04 0.83769E-05 -0.10791E-04 2067 0.123E-02 0.197E-02
DAV: 8 -0.242885116365E+04 0.86684E-05 -0.18012E-05 1419 0.666E-03
60 F= -.24288512E+04 E0= -.24289370E+04 d E =-.113113E-01
curvature: -0.17 expect dE=-0.248E-02 dE for cont linesearch -0.116E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3625 next Energy= -2428.851288 (dE=-0.114E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885127904E+04 -0.10672E-03 -0.12460E-02 1716 0.132E-01 0.565E-02
DAV: 2 -0.242885133661E+04 -0.57565E-04 -0.84507E-04 2166 0.278E-02 0.607E-02
DAV: 3 -0.242885129740E+04 0.39211E-04 -0.41559E-04 2049 0.151E-02 0.304E-02
DAV: 4 -0.242885128858E+04 0.88156E-05 -0.69788E-05 1437 0.768E-03
61 F= -.24288513E+04 E0= -.24289372E+04 d E =-.114362E-01
curvature: -0.18 expect dE=-0.217E-02 dE for cont linesearch -0.252E-05
trial: gam= 0.20033 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.940E-03 (trialstep = 0.105E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885239971E+04 -0.11023E-02 -0.16909E-02 1716 0.158E-01 0.521E-02
DAV: 2 -0.242885246091E+04 -0.61200E-04 -0.10625E-03 2166 0.292E-02 0.642E-02
DAV: 3 -0.242885241708E+04 0.43825E-04 -0.53646E-04 2076 0.146E-02 0.284E-02
DAV: 4 -0.242885241259E+04 0.44936E-05 -0.52391E-05 1401 0.723E-03
62 F= -.24288524E+04 E0= -.24289383E+04 d E =-.112401E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001124 1 .order -0.001135 -0.001205 -0.001064
step: 0.4181(harm= 0.8916) dis= 0.00195 next Energy= -2428.856429 (dE=-0.514E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885470616E+04 -0.22891E-02 -0.15105E-01 1704 0.473E-01 0.156E-01
DAV: 2 -0.242885526044E+04 -0.55428E-03 -0.93306E-03 2175 0.861E-02 0.201E-01
DAV: 3 -0.242885485389E+04 0.40654E-03 -0.54595E-03 2337 0.430E-02 0.864E-02
DAV: 4 -0.242885481772E+04 0.36175E-04 -0.45124E-04 2013 0.221E-02 0.390E-02
DAV: 5 -0.242885480233E+04 0.15386E-04 -0.14737E-04 2049 0.131E-02 0.209E-02
DAV: 6 -0.242885479905E+04 0.32847E-05 -0.53107E-05 1887 0.834E-03
63 F= -.24288548E+04 E0= -.24289407E+04 d E =-.351047E-02
curvature: -0.34 expect dE=-0.183E-02 dE for cont linesearch -0.672E-03
ZBRENT: increasing intervall
opt : 1.0452 next Energy= -2428.854962 (dE=-0.367E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885468518E+04 0.11715E-03 -0.60718E-01 1704 0.947E-01 0.311E-01
DAV: 2 -0.242885682685E+04 -0.21417E-02 -0.35863E-02 2166 0.172E-01 0.388E-01
DAV: 3 -0.242885541144E+04 0.14154E-02 -0.23717E-02 2337 0.848E-02 0.178E-01
DAV: 4 -0.242885521351E+04 0.19793E-03 -0.19761E-03 2121 0.446E-02 0.804E-02
DAV: 5 -0.242885514871E+04 0.64797E-04 -0.62188E-04 2049 0.260E-02 0.421E-02
DAV: 6 -0.242885513642E+04 0.12288E-04 -0.22277E-04 2058 0.167E-02 0.246E-02
DAV: 7 -0.242885512968E+04 0.67429E-05 -0.97392E-05 1788 0.999E-03
64 F= -.24288551E+04 E0= -.24289410E+04 d E =-.384110E-02
curvature: -0.08 expect dE=-0.159E-02 dE for cont linesearch -0.106E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7653 next Energy= -2428.855719 (dE=-0.443E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885562474E+04 -0.48832E-03 -0.12109E-01 1704 0.423E-01 0.137E-01
DAV: 2 -0.242885607913E+04 -0.45439E-03 -0.81540E-03 2175 0.776E-02 0.165E-01
DAV: 3 -0.242885573176E+04 0.34736E-03 -0.30491E-03 2301 0.376E-02 0.615E-02
DAV: 4 -0.242885572321E+04 0.85561E-05 -0.30940E-04 1950 0.173E-02 0.312E-02
DAV: 5 -0.242885571295E+04 0.10260E-04 -0.90121E-05 1941 0.104E-02 0.174E-02
DAV: 6 -0.242885571023E+04 0.27239E-05 -0.33398E-05 1356 0.655E-03
65 F= -.24288557E+04 E0= -.24289417E+04 d E =-.442164E-02
curvature: -0.46 expect dE=-0.449E-02 dE for cont linesearch -0.175E-08
trial: gam= 0.81610 g(F)= 0.969E-02 g(S)= 0.000E+00 ort =-0.725E-05 (trialstep = 0.174E+00)
search vector abs. value= 0.190E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885708865E+04 -0.13757E-02 -0.65291E-02 1704 0.311E-01 0.748E-02
DAV: 2 -0.242885721964E+04 -0.13099E-03 -0.18920E-03 2076 0.467E-02 0.483E-02
DAV: 3 -0.242885719974E+04 0.19901E-04 -0.46114E-04 2256 0.163E-02 0.410E-02
DAV: 4 -0.242885718074E+04 0.19001E-04 -0.14964E-04 1581 0.963E-03 0.202E-02
DAV: 5 -0.242885717786E+04 0.28799E-05 -0.46608E-05 1428 0.720E-03
66 F= -.24288572E+04 E0= -.24289429E+04 d E =-.146763E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001468 1 .order -0.001477 -0.001685 -0.001269
step: 0.6959(harm= 0.7050) dis= 0.00480 next Energy= -2428.859125 (dE=-0.341E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885819103E+04 -0.10103E-02 -0.58498E-01 1704 0.930E-01 0.226E-01
DAV: 2 -0.242885934671E+04 -0.11557E-02 -0.16850E-02 2076 0.139E-01 0.146E-01
DAV: 3 -0.242885919811E+04 0.14860E-03 -0.46722E-03 2337 0.495E-02 0.131E-01
DAV: 4 -0.242885900408E+04 0.19402E-03 -0.14068E-03 2301 0.293E-02 0.594E-02
DAV: 5 -0.242885898345E+04 0.20635E-04 -0.41774E-04 2049 0.215E-02 0.418E-02
DAV: 6 -0.242885895504E+04 0.28408E-04 -0.16075E-04 2085 0.166E-02 0.187E-02
DAV: 7 -0.242885895181E+04 0.32299E-05 -0.61984E-05 1806 0.827E-03
67 F= -.24288590E+04 E0= -.24289438E+04 d E =-.324159E-02
curvature: -0.69 expect dE=-0.533E-02 dE for cont linesearch -0.345E-05
trial: gam= 0.83190 g(F)= 0.772E-02 g(S)= 0.000E+00 ort =-0.308E-03 (trialstep = 0.260E+00)
search vector abs. value= 0.203E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886030612E+04 -0.13511E-02 -0.14781E-01 1704 0.460E-01 0.921E-02
DAV: 2 -0.242886058760E+04 -0.28147E-03 -0.34152E-03 2049 0.640E-02 0.492E-02
DAV: 3 -0.242886056604E+04 0.21554E-04 -0.16661E-04 2112 0.155E-02 0.421E-02
DAV: 4 -0.242886055158E+04 0.14458E-04 -0.15676E-04 1698 0.112E-02 0.299E-02
DAV: 5 -0.242886054649E+04 0.50976E-05 -0.12810E-04 1950 0.108E-02 0.198E-02
DAV: 6 -0.242886054245E+04 0.40382E-05 -0.47598E-05 1311 0.599E-03
68 F= -.24288605E+04 E0= -.24289453E+04 d E =-.159064E-02
trial-energy change: -0.001591 1 .order -0.001589 -0.001938 -0.001241
step: 0.7210(harm= 0.7210) dis= 0.00577 next Energy= -2428.861644 (dE=-0.269E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886090173E+04 -0.35525E-03 -0.46688E-01 1704 0.817E-01 0.165E-01
DAV: 2 -0.242886178906E+04 -0.88733E-03 -0.10825E-02 2049 0.114E-01 0.887E-02
DAV: 3 -0.242886172889E+04 0.60172E-04 -0.65935E-04 2193 0.288E-02 0.812E-02
DAV: 4 -0.242886166942E+04 0.59471E-04 -0.59468E-04 2283 0.202E-02 0.532E-02
DAV: 5 -0.242886165425E+04 0.15175E-04 -0.39870E-04 2094 0.190E-02 0.366E-02
DAV: 6 -0.242886163901E+04 0.15239E-04 -0.16267E-04 1995 0.111E-02 0.126E-02
DAV: 7 -0.242886163836E+04 0.64530E-06 -0.17681E-05 1257 0.569E-03
69 F= -.24288616E+04 E0= -.24289464E+04 d E =-.268655E-02
curvature: -0.98 expect dE=-0.710E-02 dE for cont linesearch -0.890E-07
trial: gam= 0.87999 g(F)= 0.724E-02 g(S)= 0.000E+00 ort =-0.429E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.229E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886307116E+04 -0.14322E-02 -0.23460E-01 1704 0.575E-01 0.122E-01
DAV: 2 -0.242886354263E+04 -0.47147E-03 -0.56379E-03 2058 0.816E-02 0.746E-02
DAV: 3 -0.242886352183E+04 0.20800E-04 -0.77070E-04 2319 0.257E-02 0.751E-02
DAV: 4 -0.242886346014E+04 0.61689E-04 -0.44074E-04 2175 0.161E-02 0.362E-02
DAV: 5 -0.242886345952E+04 0.62003E-06 -0.21166E-04 1986 0.133E-02 0.288E-02
DAV: 6 -0.242886344887E+04 0.10650E-04 -0.84117E-05 1653 0.850E-03 0.868E-03
DAV: 7 -0.242886344899E+04 -0.12122E-06 -0.12684E-05 1095 0.406E-03
70 F= -.24288634E+04 E0= -.24289485E+04 d E =-.181063E-02
trial-energy change: -0.001811 1 .order -0.001813 -0.002248 -0.001377
step: 0.8060(harm= 0.8060) dis= 0.00708 next Energy= -2428.864539 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886359191E+04 -0.14303E-03 -0.58574E-01 1704 0.909E-01 0.193E-01
DAV: 2 -0.242886477229E+04 -0.11804E-02 -0.14135E-02 2058 0.129E-01 0.119E-01
DAV: 3 -0.242886471764E+04 0.54656E-04 -0.19650E-03 2337 0.411E-02 0.119E-01
DAV: 4 -0.242886456092E+04 0.15671E-03 -0.11228E-03 2301 0.254E-02 0.575E-02
DAV: 5 -0.242886456009E+04 0.83062E-06 -0.55044E-04 2076 0.209E-02 0.473E-02
DAV: 6 -0.242886453141E+04 0.28686E-04 -0.22258E-04 2085 0.137E-02 0.143E-02
DAV: 7 -0.242886453157E+04 -0.15899E-06 -0.32812E-05 1491 0.649E-03
71 F= -.24288645E+04 E0= -.24289499E+04 d E =-.289321E-02
curvature: -1.28 expect dE=-0.940E-02 dE for cont linesearch -0.339E-07
trial: gam= 1.02690 g(F)= 0.733E-02 g(S)= 0.000E+00 ort =-0.246E-04 (trialstep = 0.300E+00)
search vector abs. value= 0.314E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886580523E+04 -0.12738E-02 -0.27681E-01 1704 0.622E-01 0.131E-01
DAV: 2 -0.242886635298E+04 -0.54775E-03 -0.66887E-03 2040 0.877E-02 0.858E-02
DAV: 3 -0.242886630512E+04 0.47857E-04 -0.92041E-04 2301 0.283E-02 0.739E-02
DAV: 4 -0.242886624563E+04 0.59493E-04 -0.44391E-04 2247 0.173E-02 0.416E-02
DAV: 5 -0.242886624414E+04 0.14858E-05 -0.27237E-04 2076 0.142E-02 0.350E-02
DAV: 6 -0.242886622934E+04 0.14805E-04 -0.11782E-04 1932 0.982E-03 0.988E-03
DAV: 7 -0.242886622963E+04 -0.29239E-06 -0.18699E-05 1158 0.457E-03
72 F= -.24288662E+04 E0= -.24289513E+04 d E =-.169806E-02
trial-energy change: -0.001698 1 .order -0.001691 -0.002189 -0.001194
step: 0.6591(harm= 0.6591) dis= 0.00671 next Energy= -2428.866939 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886633196E+04 -0.10263E-03 -0.39873E-01 1704 0.747E-01 0.157E-01
DAV: 2 -0.242886710916E+04 -0.77719E-03 -0.95381E-03 2040 0.105E-01 0.101E-01
DAV: 3 -0.242886704372E+04 0.65439E-04 -0.12778E-03 2319 0.338E-02 0.892E-02
DAV: 4 -0.242886695363E+04 0.90088E-04 -0.64440E-04 2265 0.209E-02 0.494E-02
DAV: 5 -0.242886694989E+04 0.37419E-05 -0.39881E-04 2112 0.174E-02 0.430E-02
DAV: 6 -0.242886692435E+04 0.25534E-04 -0.17769E-04 2049 0.125E-02 0.122E-02
DAV: 7 -0.242886692421E+04 0.14954E-06 -0.29456E-05 1500 0.603E-03
73 F= -.24288669E+04 E0= -.24289514E+04 d E =-.239264E-02
curvature: -1.42 expect dE=-0.814E-02 dE for cont linesearch -0.348E-06
trial: gam= 0.79029 g(F)= 0.574E-02 g(S)= 0.000E+00 ort =-0.879E-04 (trialstep = 0.371E+00)
search vector abs. value= 0.252E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886817837E+04 -0.12540E-02 -0.31849E-01 1704 0.669E-01 0.143E-01
DAV: 2 -0.242886885432E+04 -0.67594E-03 -0.84875E-03 2040 0.975E-02 0.112E-01
DAV: 3 -0.242886868603E+04 0.16829E-03 -0.13517E-03 2085 0.336E-02 0.625E-02
DAV: 4 -0.242886863657E+04 0.49465E-04 -0.16058E-04 1950 0.147E-02 0.346E-02
DAV: 5 -0.242886864453E+04 -0.79664E-05 -0.21499E-04 2085 0.149E-02 0.411E-02
DAV: 6 -0.242886862705E+04 0.17486E-04 -0.18226E-04 1743 0.100E-02 0.150E-02
DAV: 7 -0.242886862706E+04 -0.90367E-08 -0.28591E-05 1158 0.457E-03
74 F= -.24288686E+04 E0= -.24289530E+04 d E =-.170285E-02
trial-energy change: -0.001703 1 .order -0.001703 -0.002108 -0.001298
step: 0.9671(harm= 0.9671) dis= 0.00852 next Energy= -2428.869668 (dE=-0.274E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886851497E+04 0.11208E-03 -0.81866E-01 1704 0.107E+00 0.230E-01
DAV: 2 -0.242887024830E+04 -0.17333E-02 -0.21770E-02 2040 0.156E-01 0.179E-01
DAV: 3 -0.242886981559E+04 0.43271E-03 -0.34181E-03 2085 0.538E-02 0.997E-02
DAV: 4 -0.242886968860E+04 0.12699E-03 -0.40469E-04 2004 0.236E-02 0.552E-02
DAV: 5 -0.242886970615E+04 -0.17547E-04 -0.52692E-04 2148 0.241E-02 0.646E-02
DAV: 6 -0.242886966406E+04 0.42083E-04 -0.47210E-04 2229 0.161E-02 0.254E-02
DAV: 7 -0.242886966296E+04 0.11018E-05 -0.73389E-05 1536 0.723E-03
75 F= -.24288697E+04 E0= -.24289540E+04 d E =-.273876E-02
curvature: -2.15 expect dE=-0.153E-01 dE for cont linesearch -0.726E-07
trial: gam= 1.21565 g(F)= 0.709E-02 g(S)= 0.000E+00 ort =-0.292E-04 (trialstep = 0.279E+00)
search vector abs. value= 0.443E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887084076E+04 -0.11767E-02 -0.29282E-01 1704 0.646E-01 0.138E-01
DAV: 2 -0.242887152098E+04 -0.68022E-03 -0.85194E-03 2040 0.948E-02 0.126E-01
DAV: 3 -0.242887132390E+04 0.19707E-03 -0.19221E-03 2202 0.332E-02 0.668E-02
DAV: 4 -0.242887128827E+04 0.35637E-04 -0.38536E-04 2049 0.153E-02 0.443E-02
DAV: 5 -0.242887128638E+04 0.18823E-05 -0.26181E-04 2022 0.137E-02 0.385E-02
DAV: 6 -0.242887127032E+04 0.16067E-04 -0.10035E-04 1950 0.103E-02 0.854E-03
DAV: 7 -0.242887127183E+04 -0.15151E-05 -0.17302E-05 1176 0.486E-03
76 F= -.24288713E+04 E0= -.24289555E+04 d E =-.160887E-02
trial-energy change: -0.001609 1 .order -0.001602 -0.001972 -0.001232
step: 0.7443(harm= 0.7443) dis= 0.00876 next Energy= -2428.872290 (dE=-0.263E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887113823E+04 0.13208E-03 -0.81057E-01 1704 0.107E+00 0.228E-01
DAV: 2 -0.242887302373E+04 -0.18855E-02 -0.23645E-02 2040 0.157E-01 0.211E-01
DAV: 3 -0.242887245192E+04 0.57180E-03 -0.53919E-03 2184 0.555E-02 0.110E-01
DAV: 4 -0.242887235640E+04 0.95523E-04 -0.10268E-03 2094 0.253E-02 0.733E-02
DAV: 5 -0.242887234780E+04 0.85984E-05 -0.71747E-04 2247 0.225E-02 0.623E-02
DAV: 6 -0.242887230365E+04 0.44150E-04 -0.26526E-04 2013 0.169E-02 0.134E-02
DAV: 7 -0.242887230787E+04 -0.42156E-05 -0.45748E-05 1707 0.797E-03
77 F= -.24288723E+04 E0= -.24289565E+04 d E =-.264491E-02
curvature: -2.34 expect dE=-0.134E-01 dE for cont linesearch -0.113E-06
trial: gam= 0.80337 g(F)= 0.573E-02 g(S)= 0.000E+00 ort = 0.464E-04 (trialstep = 0.372E+00)
search vector abs. value= 0.344E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887319774E+04 -0.89409E-03 -0.40323E-01 1704 0.762E-01 0.161E-01
DAV: 2 -0.242887407335E+04 -0.87561E-03 -0.11150E-02 2049 0.110E-01 0.132E-01
DAV: 3 -0.242887391400E+04 0.15936E-03 -0.25171E-03 2256 0.359E-02 0.882E-02
DAV: 4 -0.242887384065E+04 0.73344E-04 -0.66781E-04 2211 0.196E-02 0.506E-02
DAV: 5 -0.242887383819E+04 0.24637E-05 -0.27932E-04 2067 0.165E-02 0.407E-02
DAV: 6 -0.242887382017E+04 0.18024E-04 -0.14015E-04 1995 0.124E-02 0.138E-02
DAV: 7 -0.242887381984E+04 0.32251E-06 -0.32383E-05 1374 0.559E-03
78 F= -.24288738E+04 E0= -.24289578E+04 d E =-.151197E-02
trial-energy change: -0.001512 1 .order -0.001506 -0.002148 -0.000865
step: 0.6233(harm= 0.6233) dis= 0.00673 next Energy= -2428.874105 (dE=-0.180E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887382966E+04 -0.94958E-05 -0.18330E-01 1704 0.514E-01 0.109E-01
DAV: 2 -0.242887423261E+04 -0.40295E-03 -0.50771E-03 2049 0.746E-02 0.891E-02
DAV: 3 -0.242887416036E+04 0.72249E-04 -0.11204E-03 2256 0.244E-02 0.598E-02
DAV: 4 -0.242887412614E+04 0.34222E-04 -0.30523E-04 2049 0.132E-02 0.338E-02
DAV: 5 -0.242887412547E+04 0.67301E-06 -0.12835E-04 1770 0.113E-02 0.277E-02
DAV: 6 -0.242887411688E+04 0.85929E-05 -0.65412E-05 1527 0.861E-03
79 F= -.24288741E+04 E0= -.24289579E+04 d E =-.180901E-02
curvature: -1.86 expect dE=-0.771E-02 dE for cont linesearch -0.110E-05
trial: gam= 0.72006 g(F)= 0.415E-02 g(S)= 0.000E+00 ort = 0.143E-03 (trialstep = 0.423E+00)
search vector abs. value= 0.222E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887480160E+04 -0.67613E-03 -0.34321E-01 1704 0.703E-01 0.144E-01
DAV: 2 -0.242887547804E+04 -0.67645E-03 -0.83608E-03 2031 0.989E-02 0.875E-02
DAV: 3 -0.242887540967E+04 0.68372E-04 -0.69310E-04 2121 0.278E-02 0.641E-02
DAV: 4 -0.242887535958E+04 0.50088E-04 -0.24511E-04 2085 0.158E-02 0.379E-02
DAV: 5 -0.242887535430E+04 0.52851E-05 -0.17722E-04 2040 0.137E-02 0.251E-02
DAV: 6 -0.242887534592E+04 0.83749E-05 -0.83765E-05 1545 0.896E-03
80 F= -.24288753E+04 E0= -.24289594E+04 d E =-.122905E-02
trial-energy change: -0.001229 1 .order -0.001240 -0.001795 -0.000685
step: 0.6834(harm= 0.6834) dis= 0.00556 next Energy= -2428.875569 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887534886E+04 0.54393E-05 -0.13106E-01 1704 0.434E-01 0.918E-02
DAV: 2 -0.242887561084E+04 -0.26198E-03 -0.33139E-03 2031 0.617E-02 0.562E-02
DAV: 3 -0.242887558670E+04 0.24138E-04 -0.40776E-04 2202 0.178E-02 0.441E-02
DAV: 4 -0.242887556557E+04 0.21123E-04 -0.17519E-04 1653 0.105E-02 0.271E-02
DAV: 5 -0.242887556467E+04 0.90699E-06 -0.10844E-04 1617 0.942E-03 0.232E-02
DAV: 6 -0.242887555804E+04 0.66271E-05 -0.51036E-05 1410 0.734E-03
81 F= -.24288756E+04 E0= -.24289598E+04 d E =-.144116E-02
curvature: -1.78 expect dE=-0.630E-02 dE for cont linesearch -0.841E-06
trial: gam= 0.84802 g(F)= 0.353E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.475E+00)
search vector abs. value= 0.197E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887608265E+04 -0.51798E-03 -0.39254E-01 1704 0.753E-01 0.154E-01
DAV: 2 -0.242887683824E+04 -0.75559E-03 -0.92499E-03 2004 0.105E-01 0.778E-02
DAV: 3 -0.242887677465E+04 0.63585E-04 -0.37205E-04 2067 0.213E-02 0.509E-02
DAV: 4 -0.242887675530E+04 0.19352E-04 -0.23574E-04 2058 0.157E-02 0.335E-02
DAV: 5 -0.242887674828E+04 0.70202E-05 -0.19141E-04 2076 0.130E-02 0.247E-02
DAV: 6 -0.242887674356E+04 0.47231E-05 -0.77397E-05 1347 0.681E-03
82 F= -.24288767E+04 E0= -.24289611E+04 d E =-.118551E-02
trial-energy change: -0.001186 1 .order -0.001197 -0.001718 -0.000677
step: 0.7833(harm= 0.7833) dis= 0.00512 next Energy= -2428.876975 (dE=-0.142E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887667957E+04 0.68713E-04 -0.16599E-01 1704 0.490E-01 0.103E-01
DAV: 2 -0.242887700484E+04 -0.32528E-03 -0.39562E-03 2004 0.687E-02 0.511E-02
DAV: 3 -0.242887698052E+04 0.24324E-04 -0.17249E-04 2103 0.149E-02 0.354E-02
DAV: 4 -0.242887697558E+04 0.49368E-05 -0.13506E-04 1635 0.114E-02 0.319E-02
DAV: 5 -0.242887696931E+04 0.62711E-05 -0.15329E-04 1842 0.103E-02 0.213E-02
DAV: 6 -0.242887696535E+04 0.39605E-05 -0.55961E-05 1275 0.615E-03
83 F= -.24288770E+04 E0= -.24289614E+04 d E =-.140731E-02
curvature: -2.13 expect dE=-0.775E-02 dE for cont linesearch -0.198E-06
trial: gam= 1.03315 g(F)= 0.364E-02 g(S)= 0.000E+00 ort = 0.428E-04 (trialstep = 0.427E+00)
search vector abs. value= 0.247E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887746032E+04 -0.49101E-03 -0.37692E-01 1704 0.737E-01 0.149E-01
DAV: 2 -0.242887822027E+04 -0.75996E-03 -0.89411E-03 1995 0.103E-01 0.881E-02
DAV: 3 -0.242887817027E+04 0.50001E-04 -0.61514E-04 2121 0.264E-02 0.679E-02
DAV: 4 -0.242887812087E+04 0.49400E-04 -0.29785E-04 2085 0.177E-02 0.448E-02
DAV: 5 -0.242887812257E+04 -0.16995E-05 -0.37998E-04 2175 0.164E-02 0.426E-02
DAV: 6 -0.242887810286E+04 0.19715E-04 -0.19145E-04 1842 0.103E-02 0.127E-02
DAV: 7 -0.242887810386E+04 -0.10015E-05 -0.20121E-05 1167 0.464E-03
84 F= -.24288781E+04 E0= -.24289623E+04 d E =-.113851E-02
trial-energy change: -0.001139 1 .order -0.001147 -0.001573 -0.000721
step: 0.7883(harm= 0.7883) dis= 0.00520 next Energy= -2428.878418 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887794573E+04 0.15713E-03 -0.27091E-01 1704 0.625E-01 0.127E-01
DAV: 2 -0.242887849547E+04 -0.54974E-03 -0.64356E-03 1995 0.872E-02 0.736E-02
DAV: 3 -0.242887846074E+04 0.34729E-04 -0.40810E-04 2121 0.218E-02 0.566E-02
DAV: 4 -0.242887842722E+04 0.33520E-04 -0.21467E-04 1941 0.151E-02 0.383E-02
DAV: 5 -0.242887842684E+04 0.38622E-06 -0.26788E-04 2085 0.142E-02 0.350E-02
DAV: 6 -0.242887841320E+04 0.13635E-04 -0.13114E-04 1608 0.868E-03 0.107E-02
DAV: 7 -0.242887841380E+04 -0.59673E-06 -0.14082E-05 1095 0.395E-03
85 F= -.24288784E+04 E0= -.24289623E+04 d E =-.144845E-02
curvature: -2.64 expect dE=-0.101E-01 dE for cont linesearch -0.695E-07
trial: gam= 1.02527 g(F)= 0.382E-02 g(S)= 0.000E+00 ort = 0.255E-04 (trialstep = 0.413E+00)
search vector abs. value= 0.299E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887890175E+04 -0.48855E-03 -0.41232E-01 1704 0.770E-01 0.154E-01
DAV: 2 -0.242887971583E+04 -0.81408E-03 -0.95120E-03 1977 0.105E-01 0.859E-02
DAV: 3 -0.242887968014E+04 0.35690E-04 -0.75145E-04 2265 0.243E-02 0.775E-02
DAV: 4 -0.242887963339E+04 0.46749E-04 -0.63242E-04 2283 0.181E-02 0.515E-02
DAV: 5 -0.242887961963E+04 0.13756E-04 -0.28045E-04 2058 0.175E-02 0.253E-02
DAV: 6 -0.242887961376E+04 0.58745E-05 -0.97309E-05 1869 0.931E-03
86 F= -.24288796E+04 E0= -.24289636E+04 d E =-.119996E-02
trial-energy change: -0.001200 1 .order -0.001191 -0.001590 -0.000791
step: 0.8229(harm= 0.8229) dis= 0.00553 next Energy= -2428.879997 (dE=-0.158E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887931635E+04 0.30328E-03 -0.40548E-01 1704 0.764E-01 0.155E-01
DAV: 2 -0.242888012196E+04 -0.80561E-03 -0.94422E-03 1977 0.105E-01 0.855E-02
DAV: 3 -0.242888008911E+04 0.32848E-04 -0.78567E-04 2274 0.246E-02 0.776E-02
DAV: 4 -0.242888004221E+04 0.46903E-04 -0.64308E-04 2274 0.181E-02 0.514E-02
DAV: 5 -0.242888002711E+04 0.15104E-04 -0.27284E-04 2049 0.177E-02 0.247E-02
DAV: 6 -0.242888002125E+04 0.58615E-05 -0.10002E-04 1914 0.953E-03 0.107E-02
DAV: 7 -0.242888002033E+04 0.91916E-06 -0.11214E-05 1059 0.418E-03
87 F= -.24288800E+04 E0= -.24289640E+04 d E =-.160653E-02
curvature: -3.19 expect dE=-0.132E-01 dE for cont linesearch -0.455E-07
trial: gam= 1.07944 g(F)= 0.413E-02 g(S)= 0.000E+00 ort = 0.206E-04 (trialstep = 0.379E+00)
search vector abs. value= 0.390E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888052071E+04 -0.49947E-03 -0.43361E-01 1704 0.792E-01 0.158E-01
DAV: 2 -0.242888142349E+04 -0.90278E-03 -0.10219E-02 1977 0.110E-01 0.109E-01
DAV: 3 -0.242888133995E+04 0.83535E-04 -0.10105E-03 2157 0.337E-02 0.825E-02
DAV: 4 -0.242888126124E+04 0.78712E-04 -0.38087E-04 2085 0.193E-02 0.473E-02
DAV: 5 -0.242888127600E+04 -0.14753E-04 -0.44937E-04 2211 0.177E-02 0.533E-02
DAV: 6 -0.242888124616E+04 0.29840E-04 -0.26016E-04 2076 0.117E-02 0.131E-02
DAV: 7 -0.242888124793E+04 -0.17742E-05 -0.25842E-05 1338 0.528E-03
88 F= -.24288812E+04 E0= -.24289655E+04 d E =-.122760E-02
trial-energy change: -0.001228 1 .order -0.001211 -0.001576 -0.000845
step: 0.8181(harm= 0.8181) dis= 0.00665 next Energy= -2428.881720 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888077488E+04 0.47128E-03 -0.57996E-01 1704 0.917E-01 0.183E-01
DAV: 2 -0.242888198060E+04 -0.12057E-02 -0.13663E-02 1977 0.128E-01 0.124E-01
DAV: 3 -0.242888187575E+04 0.10485E-03 -0.13436E-03 2130 0.388E-02 0.962E-02
DAV: 4 -0.242888176915E+04 0.10661E-03 -0.53122E-04 2121 0.225E-02 0.551E-02
DAV: 5 -0.242888178693E+04 -0.17784E-04 -0.58644E-04 2220 0.204E-02 0.603E-02
DAV: 6 -0.242888174844E+04 0.38491E-04 -0.33730E-04 2202 0.137E-02 0.155E-02
DAV: 7 -0.242888175026E+04 -0.18224E-05 -0.35171E-05 1455 0.621E-03
89 F= -.24288818E+04 E0= -.24289663E+04 d E =-.172994E-02
curvature: -3.84 expect dE=-0.170E-01 dE for cont linesearch -0.316E-07
trial: gam= 1.08625 g(F)= 0.442E-02 g(S)= 0.000E+00 ort =-0.179E-04 (trialstep = 0.361E+00)
search vector abs. value= 0.504E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888216505E+04 -0.41661E-03 -0.51123E-01 1704 0.861E-01 0.170E-01
DAV: 2 -0.242888326381E+04 -0.10988E-02 -0.12464E-02 1995 0.121E-01 0.131E-01
DAV: 3 -0.242888308709E+04 0.17672E-03 -0.13593E-03 2067 0.368E-02 0.837E-02
DAV: 4 -0.242888300936E+04 0.77731E-04 -0.27162E-04 2022 0.181E-02 0.455E-02
DAV: 5 -0.242888301756E+04 -0.81956E-05 -0.34519E-04 2103 0.178E-02 0.408E-02
DAV: 6 -0.242888299906E+04 0.18495E-04 -0.18827E-04 1779 0.109E-02 0.148E-02
DAV: 7 -0.242888299906E+04 -0.19500E-08 -0.23295E-05 1167 0.494E-03
90 F= -.24288830E+04 E0= -.24289676E+04 d E =-.124880E-02
trial-energy change: -0.001249 1 .order -0.001238 -0.001592 -0.000885
step: 0.8145(harm= 0.8145) dis= 0.00783 next Energy= -2428.883544 (dE=-0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888227722E+04 0.72185E-03 -0.80305E-01 1704 0.108E+00 0.214E-01
DAV: 2 -0.242888400305E+04 -0.17258E-02 -0.19517E-02 1995 0.151E-01 0.165E-01
DAV: 3 -0.242888372008E+04 0.28297E-03 -0.21016E-03 2067 0.462E-02 0.105E-01
DAV: 4 -0.242888359754E+04 0.12255E-03 -0.40981E-04 2013 0.227E-02 0.568E-02
DAV: 5 -0.242888360756E+04 -0.10021E-04 -0.52003E-04 2094 0.224E-02 0.490E-02
DAV: 6 -0.242888358116E+04 0.26403E-04 -0.27780E-04 2166 0.134E-02 0.184E-02
DAV: 7 -0.242888358088E+04 0.27736E-06 -0.34339E-05 1329 0.601E-03
91 F= -.24288836E+04 E0= -.24289682E+04 d E =-.183062E-02
curvature: -4.66 expect dE=-0.214E-01 dE for cont linesearch -0.415E-07
trial: gam= 0.99690 g(F)= 0.458E-02 g(S)= 0.000E+00 ort =-0.212E-04 (trialstep = 0.417E+00)
search vector abs. value= 0.546E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888366068E+04 -0.79522E-04 -0.77903E-01 1704 0.106E+00 0.204E-01
DAV: 2 -0.242888525653E+04 -0.15958E-02 -0.18002E-02 1977 0.146E-01 0.141E-01
DAV: 3 -0.242888510363E+04 0.15290E-03 -0.15257E-03 2157 0.397E-02 0.105E-01
DAV: 4 -0.242888497478E+04 0.12885E-03 -0.49736E-04 2094 0.228E-02 0.569E-02
DAV: 5 -0.242888498955E+04 -0.14768E-04 -0.56976E-04 2076 0.228E-02 0.557E-02
DAV: 6 -0.242888495204E+04 0.37511E-04 -0.26795E-04 2076 0.137E-02 0.146E-02
DAV: 7 -0.242888495460E+04 -0.25658E-05 -0.25109E-05 1401 0.591E-03
92 F= -.24288850E+04 E0= -.24289694E+04 d E =-.137373E-02
trial-energy change: -0.001374 1 .order -0.001361 -0.001903 -0.000820
step: 0.7327(harm= 0.7327) dis= 0.00705 next Energy= -2428.885253 (dE=-0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888452505E+04 0.42699E-03 -0.44661E-01 1704 0.805E-01 0.155E-01
DAV: 2 -0.242888544462E+04 -0.91957E-03 -0.10303E-02 1977 0.111E-01 0.107E-01
DAV: 3 -0.242888535718E+04 0.87439E-04 -0.85349E-04 2157 0.302E-02 0.797E-02
DAV: 4 -0.242888528120E+04 0.75984E-04 -0.28181E-04 2085 0.174E-02 0.430E-02
DAV: 5 -0.242888528951E+04 -0.83167E-05 -0.32634E-04 2067 0.175E-02 0.426E-02
DAV: 6 -0.242888526761E+04 0.21902E-04 -0.15564E-04 1716 0.104E-02 0.109E-02
DAV: 7 -0.242888526901E+04 -0.13951E-05 -0.14216E-05 1221 0.474E-03
93 F= -.24288853E+04 E0= -.24289696E+04 d E =-.168813E-02
curvature: -4.38 expect dE=-0.218E-01 dE for cont linesearch -0.301E-08
trial: gam= 1.09458 g(F)= 0.497E-02 g(S)= 0.000E+00 ort =-0.612E-05 (trialstep = 0.373E+00)
search vector abs. value= 0.704E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888530462E+04 -0.37007E-04 -0.81911E-01 1704 0.109E+00 0.198E-01
DAV: 2 -0.242888686261E+04 -0.15580E-02 -0.18061E-02 1959 0.146E-01 0.112E-01
DAV: 3 -0.242888676302E+04 0.99589E-04 -0.59197E-04 2103 0.295E-02 0.808E-02
DAV: 4 -0.242888673350E+04 0.29519E-04 -0.49527E-04 2220 0.239E-02 0.662E-02
DAV: 5 -0.242888670151E+04 0.31989E-04 -0.53128E-04 2130 0.225E-02 0.398E-02
DAV: 6 -0.242888668899E+04 0.12523E-04 -0.21823E-04 2022 0.124E-02 0.177E-02
DAV: 7 -0.242888668731E+04 0.16816E-05 -0.28973E-05 1257 0.546E-03
94 F= -.24288867E+04 E0= -.24289708E+04 d E =-.141830E-02
trial-energy change: -0.001418 1 .order -0.001407 -0.001849 -0.000964
step: 0.7780(harm= 0.7780) dis= 0.00774 next Energy= -2428.887200 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888557735E+04 0.11116E-02 -0.97112E-01 1704 0.118E+00 0.217E-01
DAV: 2 -0.242888743765E+04 -0.18603E-02 -0.21502E-02 1959 0.159E-01 0.122E-01
DAV: 3 -0.242888732053E+04 0.11712E-03 -0.63766E-04 2103 0.317E-02 0.870E-02
DAV: 4 -0.242888728891E+04 0.31622E-04 -0.52994E-04 2175 0.260E-02 0.714E-02
DAV: 5 -0.242888724596E+04 0.42944E-04 -0.57666E-04 2121 0.245E-02 0.404E-02
DAV: 6 -0.242888723453E+04 0.11436E-04 -0.24561E-04 2031 0.130E-02 0.201E-02
DAV: 7 -0.242888723168E+04 0.28471E-05 -0.34758E-05 1320 0.591E-03
95 F= -.24288872E+04 E0= -.24289711E+04 d E =-.196267E-02
curvature: -5.51 expect dE=-0.253E-01 dE for cont linesearch -0.334E-08
trial: gam= 0.87339 g(F)= 0.459E-02 g(S)= 0.000E+00 ort = 0.653E-05 (trialstep = 0.454E+00)
search vector abs. value= 0.583E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888697608E+04 0.25844E-03 -0.10008E+00 1704 0.121E+00 0.222E-01
DAV: 2 -0.242888891187E+04 -0.19358E-02 -0.22044E-02 1959 0.161E-01 0.122E-01
DAV: 3 -0.242888878987E+04 0.12200E-03 -0.48944E-04 2094 0.283E-02 0.832E-02
DAV: 4 -0.242888878336E+04 0.65131E-05 -0.41389E-04 2121 0.248E-02 0.704E-02
DAV: 5 -0.242888871975E+04 0.63606E-04 -0.30134E-04 2067 0.228E-02 0.196E-02
DAV: 6 -0.242888872066E+04 -0.91281E-06 -0.81795E-05 1923 0.993E-03
96 F= -.24288887E+04 E0= -.24289726E+04 d E =-.148899E-02
trial-energy change: -0.001489 1 .order -0.001477 -0.002087 -0.000867
step: 0.7763(harm= 0.7763) dis= 0.00664 next Energy= -2428.889017 (dE=-0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888812593E+04 0.59382E-03 -0.50623E-01 1704 0.858E-01 0.161E-01
DAV: 2 -0.242888911795E+04 -0.99202E-03 -0.11281E-02 1959 0.116E-01 0.869E-02
DAV: 3 -0.242888906057E+04 0.57385E-04 -0.27690E-04 2094 0.209E-02 0.605E-02
DAV: 4 -0.242888905384E+04 0.67292E-05 -0.23946E-04 2121 0.173E-02 0.507E-02
DAV: 5 -0.242888902504E+04 0.28794E-04 -0.18837E-04 2040 0.167E-02 0.172E-02
DAV: 6 -0.242888902482E+04 0.22141E-06 -0.59652E-05 1635 0.768E-03
97 F= -.24288890E+04 E0= -.24289729E+04 d E =-.179314E-02
curvature: -4.92 expect dE=-0.246E-01 dE for cont linesearch -0.610E-06
trial: gam= 1.14707 g(F)= 0.500E-02 g(S)= 0.000E+00 ort =-0.850E-04 (trialstep = 0.371E+00)
search vector abs. value= 0.815E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888875460E+04 0.27044E-03 -0.94252E-01 1704 0.117E+00 0.216E-01
DAV: 2 -0.242889057282E+04 -0.18182E-02 -0.20611E-02 1941 0.156E-01 0.120E-01
DAV: 3 -0.242889047896E+04 0.93862E-04 -0.67349E-04 2130 0.299E-02 0.897E-02
DAV: 4 -0.242889044689E+04 0.32073E-04 -0.70633E-04 2283 0.256E-02 0.766E-02
DAV: 5 -0.242889040205E+04 0.44839E-04 -0.66336E-04 2130 0.249E-02 0.367E-02
DAV: 6 -0.242889039287E+04 0.91834E-05 -0.15497E-04 2013 0.120E-02 0.175E-02
DAV: 7 -0.242889039033E+04 0.25385E-05 -0.16428E-05 1140 0.568E-03
98 F= -.24288904E+04 E0= -.24289743E+04 d E =-.136551E-02
trial-energy change: -0.001366 1 .order -0.001366 -0.001815 -0.000917
step: 0.7492(harm= 0.7492) dis= 0.00761 next Energy= -2428.890859 (dE=-0.183E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888916162E+04 0.12312E-02 -0.98420E-01 1704 0.119E+00 0.220E-01
DAV: 2 -0.242889107025E+04 -0.19086E-02 -0.21564E-02 1941 0.159E-01 0.123E-01
DAV: 3 -0.242889097088E+04 0.99362E-04 -0.77425E-04 2139 0.312E-02 0.943E-02
DAV: 4 -0.242889092695E+04 0.43932E-04 -0.78579E-04 2238 0.263E-02 0.777E-02
DAV: 5 -0.242889088100E+04 0.45956E-04 -0.67393E-04 2094 0.254E-02 0.360E-02
DAV: 6 -0.242889087199E+04 0.90054E-05 -0.14971E-04 2022 0.123E-02 0.174E-02
DAV: 7 -0.242889086912E+04 0.28683E-05 -0.16659E-05 1158 0.593E-03
99 F= -.24288909E+04 E0= -.24289748E+04 d E =-.184430E-02
curvature: -6.23 expect dE=-0.277E-01 dE for cont linesearch -0.202E-06
trial: gam= 0.82091 g(F)= 0.444E-02 g(S)= 0.000E+00 ort = 0.514E-04 (trialstep = 0.446E+00)
search vector abs. value= 0.594E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889051703E+04 0.35496E-03 -0.97683E-01 1704 0.119E+00 0.227E-01
DAV: 2 -0.242889241975E+04 -0.19027E-02 -0.21614E-02 1941 0.161E-01 0.125E-01
DAV: 3 -0.242889231374E+04 0.10601E-03 -0.96241E-04 2229 0.319E-02 0.101E-01
DAV: 4 -0.242889227566E+04 0.38083E-04 -0.13681E-03 2355 0.266E-02 0.860E-02
DAV: 5 -0.242889220276E+04 0.72899E-04 -0.54814E-04 2058 0.251E-02 0.187E-02
DAV: 6 -0.242889221046E+04 -0.77000E-05 -0.91029E-05 1986 0.112E-02
100 F= -.24288922E+04 E0= -.24289761E+04 d E =-.134134E-02
trial-energy change: -0.001341 1 .order -0.001332 -0.002001 -0.000663
step: 0.6675(harm= 0.6675) dis= 0.00514 next Energy= -2428.892366 (dE=-0.150E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889195290E+04 0.24986E-03 -0.24003E-01 1704 0.592E-01 0.117E-01
DAV: 2 -0.242889243044E+04 -0.47754E-03 -0.54146E-03 1959 0.804E-02 0.630E-02
DAV: 3 -0.242889240978E+04 0.20652E-04 -0.29768E-04 2229 0.167E-02 0.537E-02
DAV: 4 -0.242889239520E+04 0.14589E-04 -0.35096E-04 1896 0.132E-02 0.413E-02
DAV: 5 -0.242889238044E+04 0.14754E-04 -0.13269E-04 1986 0.130E-02 0.904E-03
DAV: 6 -0.242889238148E+04 -0.10346E-05 -0.21784E-05 1311 0.578E-03
101 F= -.24288924E+04 E0= -.24289761E+04 d E =-.151235E-02
curvature: -4.42 expect dE=-0.169E-01 dE for cont linesearch -0.103E-07
trial: gam= 0.85677 g(F)= 0.382E-02 g(S)= 0.000E+00 ort =-0.118E-04 (trialstep = 0.491E+00)
search vector abs. value= 0.474E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889224444E+04 0.13600E-03 -0.88591E-01 1704 0.114E+00 0.213E-01
DAV: 2 -0.242889393942E+04 -0.16950E-02 -0.19412E-02 1950 0.153E-01 0.129E-01
DAV: 3 -0.242889387258E+04 0.66837E-04 -0.14819E-03 2283 0.377E-02 0.116E-01
DAV: 4 -0.242889374719E+04 0.12538E-03 -0.12088E-03 2319 0.274E-02 0.712E-02
DAV: 5 -0.242889374471E+04 0.24850E-05 -0.67254E-04 2103 0.259E-02 0.506E-02
DAV: 6 -0.242889371440E+04 0.30309E-04 -0.22639E-04 2103 0.139E-02 0.164E-02
DAV: 7 -0.242889371359E+04 0.81577E-06 -0.25000E-05 1392 0.607E-03
102 F= -.24288937E+04 E0= -.24289771E+04 d E =-.133211E-02
trial-energy change: -0.001332 1 .order -0.001310 -0.001869 -0.000751
step: 0.8204(harm= 0.8204) dis= 0.00512 next Energy= -2428.893944 (dE=-0.156E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889329025E+04 0.42415E-03 -0.40096E-01 1704 0.768E-01 0.144E-01
DAV: 2 -0.242889406953E+04 -0.77928E-03 -0.88558E-03 1941 0.103E-01 0.868E-02
DAV: 3 -0.242889403952E+04 0.30005E-04 -0.65766E-04 2292 0.253E-02 0.779E-02
DAV: 4 -0.242889398319E+04 0.56337E-04 -0.53515E-04 2283 0.186E-02 0.480E-02
DAV: 5 -0.242889398208E+04 0.11095E-05 -0.31094E-04 2094 0.178E-02 0.351E-02
DAV: 6 -0.242889396747E+04 0.14607E-04 -0.10431E-04 1761 0.951E-03 0.110E-02
DAV: 7 -0.242889396702E+04 0.44711E-06 -0.12006E-05 1113 0.441E-03
103 F= -.24288940E+04 E0= -.24289771E+04 d E =-.158555E-02
curvature: -5.11 expect dE=-0.241E-01 dE for cont linesearch -0.452E-07
trial: gam= 1.25120 g(F)= 0.471E-02 g(S)= 0.000E+00 ort =-0.205E-04 (trialstep = 0.335E+00)
search vector abs. value= 0.789E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889412024E+04 -0.15276E-03 -0.68280E-01 1704 0.100E+00 0.179E-01
DAV: 2 -0.242889540428E+04 -0.12840E-02 -0.14632E-02 1950 0.133E-01 0.108E-01
DAV: 3 -0.242889533025E+04 0.74032E-04 -0.54648E-04 2094 0.272E-02 0.840E-02
DAV: 4 -0.242889527376E+04 0.56491E-04 -0.41776E-04 2157 0.206E-02 0.579E-02
DAV: 5 -0.242889525403E+04 0.19728E-04 -0.38952E-04 2076 0.201E-02 0.320E-02
DAV: 6 -0.242889524528E+04 0.87471E-05 -0.13071E-04 1941 0.102E-02 0.141E-02
DAV: 7 -0.242889524392E+04 0.13652E-05 -0.12679E-05 1050 0.490E-03
104 F= -.24288952E+04 E0= -.24289783E+04 d E =-.127689E-02
trial-energy change: -0.001277 1 .order -0.001262 -0.001567 -0.000956
step: 0.8569(harm= 0.8569) dis= 0.00692 next Energy= -2428.895975 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889326208E+04 0.19832E-02 -0.16653E+00 1704 0.156E+00 0.279E-01
DAV: 2 -0.242889638981E+04 -0.31277E-02 -0.35662E-02 1941 0.207E-01 0.167E-01
DAV: 3 -0.242889620406E+04 0.18575E-03 -0.12344E-03 2094 0.421E-02 0.129E-01
DAV: 4 -0.242889607480E+04 0.12926E-03 -0.95183E-04 2148 0.321E-02 0.900E-02
DAV: 5 -0.242889601532E+04 0.59479E-04 -0.84732E-04 2067 0.311E-02 0.433E-02
DAV: 6 -0.242889600278E+04 0.12537E-04 -0.27848E-04 2040 0.153E-02 0.224E-02
DAV: 7 -0.242889599833E+04 0.44568E-05 -0.30894E-05 1401 0.746E-03
105 F= -.24288960E+04 E0= -.24289789E+04 d E =-.203130E-02
curvature: -7.22 expect dE=-0.341E-01 dE for cont linesearch -0.190E-07
trial: gam= 0.97867 g(F)= 0.473E-02 g(S)= 0.000E+00 ort =-0.144E-04 (trialstep = 0.431E+00)
search vector abs. value= 0.803E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889552569E+04 0.47710E-03 -0.11514E+00 1704 0.130E+00 0.239E-01
DAV: 2 -0.242889770578E+04 -0.21801E-02 -0.24964E-02 1950 0.174E-01 0.141E-01
DAV: 3 -0.242889757486E+04 0.13092E-03 -0.85934E-04 2112 0.365E-02 0.108E-01
DAV: 4 -0.242889748168E+04 0.93176E-04 -0.59400E-04 2148 0.271E-02 0.741E-02
DAV: 5 -0.242889744011E+04 0.41569E-04 -0.54463E-04 2067 0.254E-02 0.340E-02
DAV: 6 -0.242889743273E+04 0.73857E-05 -0.20953E-04 2067 0.125E-02 0.202E-02
DAV: 7 -0.242889742930E+04 0.34287E-05 -0.28357E-05 1149 0.623E-03
106 F= -.24288974E+04 E0= -.24289802E+04 d E =-.143097E-02
trial-energy change: -0.001431 1 .order -0.001415 -0.002035 -0.000796
step: 0.7090(harm= 0.7090) dis= 0.00560 next Energy= -2428.897670 (dE=-0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889690775E+04 0.52497E-03 -0.47644E-01 1704 0.836E-01 0.155E-01
DAV: 2 -0.242889781811E+04 -0.91036E-03 -0.10396E-02 1950 0.112E-01 0.907E-02
DAV: 3 -0.242889776438E+04 0.53733E-04 -0.35315E-04 2112 0.236E-02 0.695E-02
DAV: 4 -0.242889772519E+04 0.39186E-04 -0.23398E-04 2130 0.176E-02 0.473E-02
DAV: 5 -0.242889770675E+04 0.18446E-04 -0.20049E-04 2040 0.164E-02 0.190E-02
DAV: 6 -0.242889770490E+04 0.18514E-05 -0.73027E-05 1518 0.784E-03
107 F= -.24288977E+04 E0= -.24289804E+04 d E =-.170657E-02
curvature: -6.04 expect dE=-0.271E-01 dE for cont linesearch -0.405E-08
trial: gam= 0.95305 g(F)= 0.450E-02 g(S)= 0.000E+00 ort =-0.734E-05 (trialstep = 0.487E+00)
search vector abs. value= 0.774E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889697029E+04 0.73645E-03 -0.14317E+00 1704 0.145E+00 0.264E-01
DAV: 2 -0.242889963460E+04 -0.26643E-02 -0.31091E-02 1932 0.193E-01 0.158E-01
DAV: 3 -0.242889951324E+04 0.12136E-03 -0.20949E-03 2256 0.422E-02 0.137E-01
DAV: 4 -0.242889938339E+04 0.12985E-03 -0.21050E-03 2328 0.330E-02 0.969E-02
DAV: 5 -0.242889932700E+04 0.56389E-04 -0.93125E-04 2094 0.317E-02 0.415E-02
DAV: 6 -0.242889931582E+04 0.11182E-04 -0.25835E-04 2076 0.157E-02 0.221E-02
DAV: 7 -0.242889931096E+04 0.48557E-05 -0.27982E-05 1401 0.681E-03
108 F= -.24288993E+04 E0= -.24289819E+04 d E =-.160607E-02
trial-energy change: -0.001606 1 .order -0.001563 -0.002187 -0.000939
step: 0.7640(harm= 0.8536) dis= 0.00581 next Energy= -2428.899586 (dE=-0.188E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889888939E+04 0.42643E-03 -0.46376E-01 1704 0.824E-01 0.151E-01
DAV: 2 -0.242889977131E+04 -0.88192E-03 -0.10176E-02 1932 0.110E-01 0.903E-02
DAV: 3 -0.242889973301E+04 0.38304E-04 -0.67943E-04 2247 0.247E-02 0.786E-02
DAV: 4 -0.242889968712E+04 0.45883E-04 -0.63831E-04 2301 0.192E-02 0.542E-02
DAV: 5 -0.242889967301E+04 0.14114E-04 -0.32014E-04 2067 0.185E-02 0.281E-02
DAV: 6 -0.242889966584E+04 0.71686E-05 -0.89889E-05 1833 0.932E-03
109 F= -.24288997E+04 E0= -.24289824E+04 d E =-.196095E-02
curvature: -6.92 expect dE=-0.305E-01 dE for cont linesearch -0.195E-04
trial: gam= 0.88626 g(F)= 0.442E-02 g(S)= 0.000E+00 ort = 0.467E-03 (trialstep = 0.542E+00)
search vector abs. value= 0.660E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889895523E+04 0.71778E-03 -0.15184E+00 1704 0.149E+00 0.279E-01
DAV: 2 -0.242890175075E+04 -0.27955E-02 -0.32732E-02 1950 0.199E-01 0.153E-01
DAV: 3 -0.242890154203E+04 0.20871E-03 -0.78264E-04 2103 0.344E-02 0.978E-02
DAV: 4 -0.242890150741E+04 0.34627E-04 -0.69264E-04 2076 0.335E-02 0.673E-02
DAV: 5 -0.242890146241E+04 0.44993E-04 -0.40362E-04 2076 0.237E-02 0.334E-02
DAV: 6 -0.242890145126E+04 0.11156E-04 -0.90776E-05 1986 0.108E-02 0.186E-02
DAV: 7 -0.242890144790E+04 0.33524E-05 -0.21708E-05 1158 0.649E-03
110 F= -.24289014E+04 E0= -.24289841E+04 d E =-.178206E-02
trial-energy change: -0.001782 1 .order -0.001765 -0.002619 -0.000911
step: 0.8318(harm= 0.8318) dis= 0.00624 next Energy= -2428.901674 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890096722E+04 0.48403E-03 -0.43275E-01 1704 0.797E-01 0.149E-01
DAV: 2 -0.242890177525E+04 -0.80802E-03 -0.93954E-03 1959 0.107E-01 0.817E-02
DAV: 3 -0.242890171673E+04 0.58517E-04 -0.24887E-04 2094 0.186E-02 0.533E-02
DAV: 4 -0.242890172192E+04 -0.51906E-05 -0.41484E-04 2310 0.192E-02 0.563E-02
DAV: 5 -0.242890169132E+04 0.30597E-04 -0.37775E-04 2292 0.156E-02 0.235E-02
DAV: 6 -0.242890168905E+04 0.22794E-05 -0.58934E-05 1518 0.728E-03
111 F= -.24289017E+04 E0= -.24289844E+04 d E =-.202320E-02
curvature: -5.69 expect dE=-0.301E-01 dE for cont linesearch -0.443E-07
trial: gam= 1.39451 g(F)= 0.529E-02 g(S)= 0.000E+00 ort =-0.227E-04 (trialstep = 0.297E+00)
search vector abs. value= 0.134E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890144784E+04 0.24348E-03 -0.92526E-01 1704 0.116E+00 0.210E-01
DAV: 2 -0.242890315172E+04 -0.17039E-02 -0.19715E-02 1932 0.154E-01 0.120E-01
DAV: 3 -0.242890304428E+04 0.10744E-03 -0.57923E-04 2094 0.284E-02 0.839E-02
DAV: 4 -0.242890302408E+04 0.20201E-04 -0.46246E-04 2157 0.252E-02 0.697E-02
DAV: 5 -0.242890297349E+04 0.50588E-04 -0.39720E-04 2058 0.237E-02 0.273E-02
DAV: 6 -0.242890297136E+04 0.21275E-05 -0.14362E-04 1968 0.112E-02 0.188E-02
DAV: 7 -0.242890296840E+04 0.29622E-05 -0.22478E-05 1014 0.480E-03
112 F= -.24289030E+04 E0= -.24289856E+04 d E =-.127935E-02
trial-energy change: -0.001279 1 .order -0.001267 -0.001559 -0.000976
step: 0.7931(harm= 0.7931) dis= 0.00860 next Energy= -2428.903773 (dE=-0.208E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889958896E+04 0.33824E-02 -0.25937E+00 1704 0.195E+00 0.351E-01
DAV: 2 -0.242890437329E+04 -0.47843E-02 -0.55141E-02 1932 0.257E-01 0.202E-01
DAV: 3 -0.242890407015E+04 0.30315E-03 -0.15600E-03 2103 0.480E-02 0.143E-01
DAV: 4 -0.242890398178E+04 0.88370E-04 -0.10514E-03 2130 0.406E-02 0.113E-01
DAV: 5 -0.242890384147E+04 0.14030E-03 -0.80947E-04 2031 0.382E-02 0.321E-02
DAV: 6 -0.242890384228E+04 -0.81063E-06 -0.23517E-04 1959 0.168E-02 0.250E-02
DAV: 7 -0.242890383623E+04 0.60520E-05 -0.36687E-05 1374 0.760E-03
113 F= -.24289038E+04 E0= -.24289864E+04 d E =-.214719E-02
curvature: -10.09 expect dE=-0.592E-01 dE for cont linesearch -0.277E-06
trial: gam= 0.91356 g(F)= 0.587E-02 g(S)= 0.000E+00 ort = 0.606E-04 (trialstep = 0.396E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890318295E+04 0.65933E-03 -0.14261E+00 1704 0.145E+00 0.267E-01
DAV: 2 -0.242890590298E+04 -0.27200E-02 -0.31087E-02 1932 0.193E-01 0.162E-01
DAV: 3 -0.242890579406E+04 0.10892E-03 -0.24519E-03 2301 0.422E-02 0.146E-01
DAV: 4 -0.242890562616E+04 0.16791E-03 -0.21664E-03 2328 0.316E-02 0.921E-02
DAV: 5 -0.242890560288E+04 0.23274E-04 -0.83518E-04 2112 0.322E-02 0.513E-02
DAV: 6 -0.242890557063E+04 0.32251E-04 -0.24161E-04 2067 0.174E-02 0.202E-02
DAV: 7 -0.242890556766E+04 0.29697E-05 -0.30665E-05 1545 0.716E-03
114 F= -.24289056E+04 E0= -.24289884E+04 d E =-.173143E-02
trial-energy change: -0.001731 1 .order -0.001706 -0.002345 -0.001068
step: 0.7272(harm= 0.7272) dis= 0.00785 next Energy= -2428.905989 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890437831E+04 0.11923E-02 -0.99856E-01 1704 0.121E+00 0.222E-01
DAV: 2 -0.242890627093E+04 -0.18926E-02 -0.21552E-02 1941 0.161E-01 0.130E-01
DAV: 3 -0.242890616765E+04 0.10329E-03 -0.10305E-03 2202 0.319E-02 0.105E-01
DAV: 4 -0.242890610504E+04 0.62614E-04 -0.11663E-03 2319 0.259E-02 0.808E-02
DAV: 5 -0.242890606238E+04 0.42659E-04 -0.66153E-04 2139 0.265E-02 0.387E-02
DAV: 6 -0.242890604906E+04 0.13319E-04 -0.17131E-04 2049 0.136E-02 0.176E-02
DAV: 7 -0.242890604633E+04 0.27279E-05 -0.20703E-05 1293 0.605E-03
115 F= -.24289060E+04 E0= -.24289891E+04 d E =-.221010E-02
curvature: -7.22 expect dE=-0.420E-01 dE for cont linesearch -0.837E-06
trial: gam= 0.99560 g(F)= 0.582E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.443E+00)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890505308E+04 0.99598E-03 -0.18034E+00 1704 0.162E+00 0.291E-01
DAV: 2 -0.242890840278E+04 -0.33497E-02 -0.38341E-02 1941 0.214E-01 0.169E-01
DAV: 3 -0.242890818128E+04 0.22150E-03 -0.11703E-03 2121 0.374E-02 0.120E-01
DAV: 4 -0.242890822695E+04 -0.45668E-04 -0.26681E-03 2454 0.370E-02 0.133E-01
DAV: 5 -0.242890803439E+04 0.19256E-03 -0.13098E-03 2283 0.327E-02 0.300E-02
DAV: 6 -0.242890804973E+04 -0.15343E-04 -0.17251E-04 1977 0.149E-02 0.227E-02
DAV: 7 -0.242890804506E+04 0.46732E-05 -0.28559E-05 1428 0.717E-03
116 F= -.24289080E+04 E0= -.24289911E+04 d E =-.199873E-02
trial-energy change: -0.001999 1 .order -0.001954 -0.002630 -0.001278
step: 0.7558(harm= 0.8621) dis= 0.00860 next Energy= -2428.908511 (dE=-0.246E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890712837E+04 0.92136E-03 -0.89698E-01 1704 0.114E+00 0.207E-01
DAV: 2 -0.242890881049E+04 -0.16821E-02 -0.19168E-02 1941 0.152E-01 0.119E-01
DAV: 3 -0.242890870315E+04 0.10734E-03 -0.53016E-04 2103 0.265E-02 0.839E-02
DAV: 4 -0.242890872152E+04 -0.18366E-04 -0.10834E-03 2373 0.258E-02 0.904E-02
DAV: 5 -0.242890863498E+04 0.86541E-04 -0.66909E-04 2265 0.232E-02 0.254E-02
DAV: 6 -0.242890863843E+04 -0.34522E-05 -0.94904E-05 1977 0.108E-02
117 F= -.24289086E+04 E0= -.24289916E+04 d E =-.259210E-02
curvature: -8.33 expect dE=-0.511E-01 dE for cont linesearch -0.384E-04
trial: gam= 0.95133 g(F)= 0.613E-02 g(S)= 0.000E+00 ort = 0.751E-03 (trialstep = 0.506E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890742838E+04 0.12066E-02 -0.22998E+00 1704 0.184E+00 0.334E-01
DAV: 2 -0.242891165815E+04 -0.42298E-02 -0.48837E-02 1950 0.243E-01 0.192E-01
DAV: 3 -0.242891139644E+04 0.26171E-03 -0.17022E-03 2121 0.452E-02 0.140E-01
DAV: 4 -0.242891133727E+04 0.59172E-04 -0.19732E-03 2301 0.387E-02 0.125E-01
DAV: 5 -0.242891122590E+04 0.11138E-03 -0.18795E-03 2184 0.374E-02 0.635E-02
DAV: 6 -0.242891119277E+04 0.33122E-04 -0.49369E-04 2040 0.196E-02 0.270E-02
DAV: 7 -0.242891118880E+04 0.39697E-05 -0.55607E-05 1770 0.915E-03
118 F= -.24289112E+04 E0= -.24289942E+04 d E =-.255038E-02
trial-energy change: -0.002550 1 .order -0.002501 -0.003464 -0.001539
step: 0.8291(harm= 0.9099) dis= 0.00955 next Energy= -2428.911693 (dE=-0.306E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891022814E+04 0.96463E-03 -0.94086E-01 1704 0.117E+00 0.215E-01
DAV: 2 -0.242891198550E+04 -0.17574E-02 -0.20091E-02 1950 0.155E-01 0.123E-01
DAV: 3 -0.242891187854E+04 0.10697E-03 -0.61400E-04 2103 0.286E-02 0.882E-02
DAV: 4 -0.242891185816E+04 0.20382E-04 -0.71109E-04 2292 0.249E-02 0.778E-02
DAV: 5 -0.242891180908E+04 0.49079E-04 -0.65300E-04 2148 0.236E-02 0.368E-02
DAV: 6 -0.242891179957E+04 0.95029E-05 -0.17774E-04 2031 0.118E-02 0.174E-02
DAV: 7 -0.242891179733E+04 0.22417E-05 -0.19709E-05 1104 0.568E-03
119 F= -.24289118E+04 E0= -.24289948E+04 d E =-.315890E-02
curvature: -7.55 expect dE=-0.440E-01 dE for cont linesearch -0.204E-04
trial: gam= 1.08088 g(F)= 0.582E-02 g(S)= 0.000E+00 ort = 0.565E-03 (trialstep = 0.465E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891006704E+04 0.17325E-02 -0.23898E+00 1704 0.187E+00 0.338E-01
DAV: 2 -0.242891454115E+04 -0.44741E-02 -0.51648E-02 1950 0.249E-01 0.207E-01
DAV: 3 -0.242891428628E+04 0.25487E-03 -0.25067E-03 2103 0.563E-02 0.160E-01
DAV: 4 -0.242891404045E+04 0.24583E-03 -0.12850E-03 2103 0.410E-02 0.104E-01
DAV: 5 -0.242891400075E+04 0.39706E-04 -0.13955E-03 2103 0.406E-02 0.723E-02
DAV: 6 -0.242891395579E+04 0.44956E-04 -0.77507E-04 2112 0.218E-02 0.338E-02
DAV: 7 -0.242891394964E+04 0.61476E-05 -0.92146E-05 1770 0.909E-03
120 F= -.24289139E+04 E0= -.24289974E+04 d E =-.215231E-02
trial-energy change: -0.002152 1 .order -0.002135 -0.002989 -0.001280
step: 0.8125(harm= 0.8125) dis= 0.01073 next Energy= -2428.914411 (dE=-0.261E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891223011E+04 0.17257E-02 -0.13416E+00 1704 0.140E+00 0.256E-01
DAV: 2 -0.242891477612E+04 -0.25460E-02 -0.29269E-02 1950 0.187E-01 0.155E-01
DAV: 3 -0.242891463578E+04 0.14034E-03 -0.13482E-03 2103 0.421E-02 0.119E-01
DAV: 4 -0.242891450136E+04 0.13442E-03 -0.65120E-04 2103 0.305E-02 0.775E-02
DAV: 5 -0.242891447044E+04 0.30913E-04 -0.66406E-04 2076 0.304E-02 0.466E-02
DAV: 6 -0.242891445351E+04 0.16935E-04 -0.36671E-04 2067 0.159E-02 0.255E-02
DAV: 7 -0.242891444875E+04 0.47583E-05 -0.50429E-05 1374 0.667E-03
121 F= -.24289144E+04 E0= -.24289983E+04 d E =-.265142E-02
curvature: -9.18 expect dE=-0.708E-01 dE for cont linesearch -0.251E-07
trial: gam= 1.40601 g(F)= 0.771E-02 g(S)= 0.000E+00 ort =-0.200E-04 (trialstep = 0.263E+00)
search vector abs. value= 0.295E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891359063E+04 0.86288E-03 -0.15275E+00 1704 0.149E+00 0.262E-01
DAV: 2 -0.242891645401E+04 -0.28634E-02 -0.32409E-02 1914 0.196E-01 0.156E-01
DAV: 3 -0.242891629142E+04 0.16259E-03 -0.91241E-04 2094 0.367E-02 0.113E-01
DAV: 4 -0.242891624987E+04 0.41557E-04 -0.96903E-04 2193 0.328E-02 0.940E-02
DAV: 5 -0.242891617334E+04 0.76527E-04 -0.86193E-04 2130 0.317E-02 0.440E-02
DAV: 6 -0.242891616323E+04 0.10112E-04 -0.28684E-04 2022 0.150E-02 0.236E-02
DAV: 7 -0.242891615834E+04 0.48882E-05 -0.32046E-05 1311 0.648E-03
122 F= -.24289162E+04 E0= -.24290000E+04 d E =-.170959E-02
trial-energy change: -0.001710 1 .order -0.001677 -0.002021 -0.001334
step: 0.7741(harm= 0.7741) dis= 0.01485 next Energy= -2428.917420 (dE=-0.297E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890798794E+04 0.81753E-02 -0.57516E+00 1704 0.290E+00 0.506E-01
DAV: 2 -0.242891870763E+04 -0.10720E-01 -0.12151E-01 1914 0.380E-01 0.302E-01
DAV: 3 -0.242891808580E+04 0.62183E-03 -0.33654E-03 2094 0.706E-02 0.219E-01
DAV: 4 -0.242891793385E+04 0.15195E-03 -0.39242E-03 2211 0.639E-02 0.184E-01
DAV: 5 -0.242891762573E+04 0.30812E-03 -0.33045E-03 2139 0.614E-02 0.838E-02
DAV: 6 -0.242891759467E+04 0.31068E-04 -0.10675E-03 1995 0.287E-02 0.455E-02
DAV: 7 -0.242891757623E+04 0.18438E-04 -0.11879E-04 1968 0.125E-02 0.283E-02
DAV: 8 -0.242891756718E+04 0.90511E-05 -0.62360E-05 1878 0.107E-02
123 F= -.24289176E+04 E0= -.24290010E+04 d E =-.311843E-02
curvature: -14.88 expect dE=-0.139E+00 dE for cont linesearch -0.367E-04
trial: gam= 0.96305 g(F)= 0.935E-02 g(S)= 0.000E+00 ort = 0.854E-03 (trialstep = 0.365E+00)
search vector abs. value= 0.285E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891537067E+04 0.22056E-02 -0.29141E+00 1704 0.207E+00 0.369E-01
DAV: 2 -0.242892086534E+04 -0.54947E-02 -0.62251E-02 1941 0.273E-01 0.217E-01
DAV: 3 -0.242892055424E+04 0.31110E-03 -0.18105E-03 2094 0.515E-02 0.160E-01
DAV: 4 -0.242892039607E+04 0.15817E-03 -0.12880E-03 2103 0.421E-02 0.118E-01
DAV: 5 -0.242892026436E+04 0.13171E-03 -0.10170E-03 2040 0.399E-02 0.367E-02
DAV: 6 -0.242892026569E+04 -0.13266E-05 -0.29792E-04 1977 0.177E-02 0.294E-02
DAV: 7 -0.242892025723E+04 0.84614E-05 -0.51894E-05 1437 0.816E-03
124 F= -.24289203E+04 E0= -.24290037E+04 d E =-.269005E-02
trial-energy change: -0.002690 1 .order -0.002735 -0.003717 -0.001753
step: 0.8440(harm= 0.6915) dis= 0.01621 next Energy= -2428.921304 (dE=-0.374E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891267945E+04 0.75862E-02 -0.50044E+00 1704 0.271E+00 0.485E-01
DAV: 2 -0.242892212730E+04 -0.94479E-02 -0.10706E-01 1941 0.358E-01 0.283E-01
DAV: 3 -0.242892158409E+04 0.54320E-03 -0.28468E-03 2103 0.675E-02 0.207E-01
DAV: 4 -0.242892132751E+04 0.25658E-03 -0.19579E-03 2103 0.565E-02 0.153E-01
DAV: 5 -0.242892108650E+04 0.24101E-03 -0.15596E-03 2040 0.530E-02 0.396E-02
DAV: 6 -0.242892109309E+04 -0.65897E-05 -0.39530E-04 1950 0.223E-02 0.346E-02
DAV: 7 -0.242892108156E+04 0.11528E-04 -0.71473E-05 1869 0.103E-02 0.225E-02
DAV: 8 -0.242892107889E+04 0.26696E-05 -0.51512E-05 1257 0.753E-03
125 F= -.24289211E+04 E0= -.24290044E+04 d E =-.351172E-02
curvature: -7.56 expect dE=-0.912E-01 dE for cont linesearch -0.615E-04
trial: gam= 1.47707 g(F)= 0.121E-01 g(S)= 0.000E+00 ort =-0.152E-02 (trialstep = 0.209E+00)
search vector abs. value= 0.629E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891922334E+04 0.18582E-02 -0.21465E+00 1704 0.177E+00 0.312E-01
DAV: 2 -0.242892332790E+04 -0.41046E-02 -0.45984E-02 1914 0.233E-01 0.200E-01
DAV: 3 -0.242892314315E+04 0.18475E-03 -0.29862E-03 2229 0.517E-02 0.169E-01
DAV: 4 -0.242892287835E+04 0.26480E-03 -0.21039E-03 2265 0.361E-02 0.103E-01
DAV: 5 -0.242892292782E+04 -0.49471E-04 -0.16918E-03 2166 0.388E-02 0.989E-02
DAV: 6 -0.242892280372E+04 0.12409E-03 -0.74681E-04 2112 0.244E-02 0.227E-02
DAV: 7 -0.242892281180E+04 -0.80793E-05 -0.67843E-05 1878 0.907E-03
126 F= -.24289228E+04 E0= -.24290064E+04 d E =-.173291E-02
trial-energy change: -0.001733 1 .order -0.001729 -0.002051 -0.001408
step: 0.6664(harm= 0.6664) dis= 0.01924 next Energy= -2428.924351 (dE=-0.327E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890732634E+04 0.15477E-01 -0.10313E+01 1704 0.388E+00 0.683E-01
DAV: 2 -0.242892705069E+04 -0.19724E-01 -0.22168E-01 1914 0.513E-01 0.445E-01
DAV: 3 -0.242892612165E+04 0.92904E-03 -0.16822E-02 2265 0.116E-01 0.378E-01
DAV: 4 -0.242892479547E+04 0.13262E-02 -0.12297E-02 2292 0.801E-02 0.230E-01
DAV: 5 -0.242892509796E+04 -0.30249E-03 -0.79514E-03 2202 0.870E-02 0.233E-01
DAV: 6 -0.242892440326E+04 0.69470E-03 -0.38225E-03 2094 0.567E-02 0.507E-02
DAV: 7 -0.242892445126E+04 -0.47993E-04 -0.38595E-04 1950 0.211E-02 0.368E-02
DAV: 8 -0.242892443595E+04 0.15305E-04 -0.11683E-04 2004 0.146E-02 0.168E-02
DAV: 9 -0.242892443487E+04 0.10864E-05 -0.19511E-05 1194 0.590E-03
127 F= -.24289244E+04 E0= -.24290087E+04 d E =-.335597E-02
curvature: -21.34 expect dE=-0.254E+00 dE for cont linesearch -0.169E-05
trial: gam= 0.57029 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.223E-03 (trialstep = 0.300E+00)
search vector abs. value= 0.217E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892445817E+04 -0.22214E-04 -0.15441E+00 1704 0.151E+00 0.283E-01
DAV: 2 -0.242892746543E+04 -0.30073E-02 -0.34221E-02 1950 0.203E-01 0.167E-01
DAV: 3 -0.242892733264E+04 0.13279E-03 -0.22090E-03 2238 0.429E-02 0.145E-01
DAV: 4 -0.242892717507E+04 0.15757E-03 -0.21949E-03 2319 0.325E-02 0.996E-02
DAV: 5 -0.242892715386E+04 0.21203E-04 -0.11058E-03 2175 0.329E-02 0.652E-02
DAV: 6 -0.242892710039E+04 0.53474E-04 -0.34274E-04 2067 0.194E-02 0.199E-02
DAV: 7 -0.242892710018E+04 0.20955E-06 -0.44526E-05 1644 0.791E-03
128 F= -.24289271E+04 E0= -.24290112E+04 d E =-.266532E-02
trial-energy change: -0.002665 1 .order -0.002660 -0.003619 -0.001701
step: 0.5667(harm= 0.5667) dis= 0.00974 next Energy= -2428.927849 (dE=-0.341E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892576664E+04 0.13338E-02 -0.12146E+00 1704 0.134E+00 0.253E-01
DAV: 2 -0.242892815318E+04 -0.23865E-02 -0.27077E-02 1950 0.180E-01 0.147E-01
DAV: 3 -0.242892805016E+04 0.10302E-03 -0.16787E-03 2238 0.378E-02 0.127E-01
DAV: 4 -0.242892793383E+04 0.11633E-03 -0.16988E-03 2328 0.289E-02 0.885E-02
DAV: 5 -0.242892791346E+04 0.20372E-04 -0.86244E-04 2184 0.290E-02 0.565E-02
DAV: 6 -0.242892787357E+04 0.39885E-04 -0.25940E-04 2067 0.170E-02 0.180E-02
DAV: 7 -0.242892787278E+04 0.79384E-06 -0.34491E-05 1536 0.735E-03
129 F= -.24289279E+04 E0= -.24290117E+04 d E =-.343791E-02
curvature: -5.10 expect dE=-0.379E-01 dE for cont linesearch -0.223E-07
trial: gam= 0.66426 g(F)= 0.743E-02 g(S)= 0.000E+00 ort = 0.308E-04 (trialstep = 0.354E+00)
search vector abs. value= 0.103E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892815913E+04 -0.28556E-03 -0.10360E+00 1704 0.123E+00 0.227E-01
DAV: 2 -0.242893014335E+04 -0.19842E-02 -0.22713E-02 1959 0.165E-01 0.128E-01
DAV: 3 -0.242893002132E+04 0.12204E-03 -0.83522E-04 2166 0.301E-02 0.948E-02
DAV: 4 -0.242893003200E+04 -0.10682E-04 -0.14577E-03 2445 0.278E-02 0.106E-01
DAV: 5 -0.242892992542E+04 0.10658E-03 -0.91765E-04 2202 0.258E-02 0.222E-02
DAV: 6 -0.242892993617E+04 -0.10749E-04 -0.11998E-04 1959 0.116E-02 0.172E-02
DAV: 7 -0.242892993329E+04 0.28773E-05 -0.15106E-05 1023 0.558E-03
130 F= -.24289299E+04 E0= -.24290136E+04 d E =-.206051E-02
trial-energy change: -0.002061 1 .order -0.002040 -0.002636 -0.001444
step: 0.7820(harm= 0.7820) dis= 0.00952 next Energy= -2428.930788 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892822411E+04 0.17121E-02 -0.15206E+00 1704 0.150E+00 0.275E-01
DAV: 2 -0.242893112793E+04 -0.29038E-02 -0.33247E-02 1959 0.200E-01 0.154E-01
DAV: 3 -0.242893094435E+04 0.18359E-03 -0.11700E-03 2166 0.362E-02 0.113E-01
DAV: 4 -0.242893096120E+04 -0.16856E-04 -0.20710E-03 2436 0.332E-02 0.127E-01
DAV: 5 -0.242893081158E+04 0.14962E-03 -0.14093E-03 2256 0.313E-02 0.339E-02
DAV: 6 -0.242893082076E+04 -0.91764E-05 -0.18659E-04 1995 0.146E-02 0.221E-02
DAV: 7 -0.242893081543E+04 0.53245E-05 -0.23265E-05 1293 0.711E-03
131 F= -.24289308E+04 E0= -.24290144E+04 d E =-.294265E-02
curvature: -5.41 expect dE=-0.455E-01 dE for cont linesearch -0.620E-06
trial: gam= 1.13653 g(F)= 0.842E-02 g(S)= 0.000E+00 ort =-0.109E-03 (trialstep = 0.320E+00)
search vector abs. value= 0.141E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893095879E+04 -0.13803E-03 -0.11878E+00 1704 0.132E+00 0.237E-01
DAV: 2 -0.242893321270E+04 -0.22539E-02 -0.25575E-02 1950 0.175E-01 0.133E-01
DAV: 3 -0.242893306806E+04 0.14464E-03 -0.58855E-04 2094 0.299E-02 0.924E-02
DAV: 4 -0.242893308039E+04 -0.12332E-04 -0.10365E-03 2319 0.282E-02 0.975E-02
DAV: 5 -0.242893299086E+04 0.89529E-04 -0.99197E-04 2247 0.261E-02 0.398E-02
DAV: 6 -0.242893298368E+04 0.71780E-05 -0.17509E-04 1995 0.126E-02 0.186E-02
DAV: 7 -0.242893298109E+04 0.25927E-05 -0.20889E-05 1230 0.617E-03
132 F= -.24289330E+04 E0= -.24290168E+04 d E =-.216566E-02
trial-energy change: -0.002166 1 .order -0.002142 -0.002658 -0.001626
step: 0.8250(harm= 0.8250) dis= 0.01213 next Energy= -2428.934238 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892931234E+04 0.36713E-02 -0.29455E+00 1704 0.208E+00 0.372E-01
DAV: 2 -0.242893487453E+04 -0.55622E-02 -0.63277E-02 1950 0.275E-01 0.209E-01
DAV: 3 -0.242893450431E+04 0.37023E-03 -0.14685E-03 2094 0.463E-02 0.144E-01
DAV: 4 -0.242893456546E+04 -0.61158E-04 -0.29691E-03 2328 0.453E-02 0.165E-01
DAV: 5 -0.242893431209E+04 0.25337E-03 -0.28756E-03 2292 0.414E-02 0.632E-02
DAV: 6 -0.242893429832E+04 0.13773E-04 -0.40878E-04 2004 0.199E-02 0.295E-02
DAV: 7 -0.242893429195E+04 0.63680E-05 -0.54800E-05 1761 0.982E-03
133 F= -.24289343E+04 E0= -.24290184E+04 d E =-.347652E-02
curvature: -7.03 expect dE=-0.624E-01 dE for cont linesearch -0.158E-06
trial: gam= 1.01729 g(F)= 0.889E-02 g(S)= 0.000E+00 ort = 0.564E-04 (trialstep = 0.384E+00)
search vector abs. value= 0.155E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893363461E+04 0.66371E-03 -0.18388E+00 1704 0.164E+00 0.300E-01
DAV: 2 -0.242893717499E+04 -0.35404E-02 -0.40291E-02 1950 0.219E-01 0.172E-01
DAV: 3 -0.242893701121E+04 0.16378E-03 -0.21380E-03 2238 0.419E-02 0.146E-01
DAV: 4 -0.242893690931E+04 0.10190E-03 -0.27105E-03 2409 0.343E-02 0.116E-01
DAV: 5 -0.242893681745E+04 0.91865E-04 -0.10527E-03 2112 0.340E-02 0.455E-02
DAV: 6 -0.242893680248E+04 0.14968E-04 -0.24639E-04 2040 0.176E-02 0.217E-02
DAV: 7 -0.242893679806E+04 0.44215E-05 -0.32033E-05 1509 0.761E-03
134 F= -.24289368E+04 E0= -.24290207E+04 d E =-.250610E-02
trial-energy change: -0.002506 1 .order -0.002480 -0.003430 -0.001531
step: 0.6926(harm= 0.6926) dis= 0.01109 next Energy= -2428.937389 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893538039E+04 0.14221E-02 -0.11941E+00 1704 0.133E+00 0.243E-01
DAV: 2 -0.242893768627E+04 -0.23059E-02 -0.26170E-02 1950 0.177E-01 0.138E-01
DAV: 3 -0.242893757885E+04 0.10742E-03 -0.13409E-03 2220 0.337E-02 0.117E-01
DAV: 4 -0.242893751383E+04 0.65015E-04 -0.16912E-03 2400 0.275E-02 0.932E-02
DAV: 5 -0.242893745655E+04 0.57278E-04 -0.71356E-04 2121 0.276E-02 0.400E-02
DAV: 6 -0.242893744252E+04 0.14028E-04 -0.16081E-04 2040 0.145E-02 0.173E-02
DAV: 7 -0.242893743950E+04 0.30243E-05 -0.21629E-05 1374 0.646E-03
135 F= -.24289374E+04 E0= -.24290211E+04 d E =-.314755E-02
curvature: -6.01 expect dE=-0.417E-01 dE for cont linesearch -0.166E-06
trial: gam= 0.79907 g(F)= 0.693E-02 g(S)= 0.000E+00 ort = 0.655E-04 (trialstep = 0.445E+00)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893681751E+04 0.62501E-03 -0.17119E+00 1704 0.159E+00 0.291E-01
DAV: 2 -0.242894016889E+04 -0.33514E-02 -0.38171E-02 1950 0.214E-01 0.184E-01
DAV: 3 -0.242894003927E+04 0.12963E-03 -0.35176E-03 2310 0.497E-02 0.171E-01
DAV: 4 -0.242893978594E+04 0.25333E-03 -0.26766E-03 2346 0.349E-02 0.995E-02
DAV: 5 -0.242893981301E+04 -0.27070E-04 -0.11437E-03 2157 0.357E-02 0.812E-02
DAV: 6 -0.242893972184E+04 0.91169E-04 -0.42620E-04 2058 0.226E-02 0.209E-02
DAV: 7 -0.242893972391E+04 -0.20674E-05 -0.64198E-05 1833 0.896E-03
136 F= -.24289397E+04 E0= -.24290234E+04 d E =-.228441E-02
trial-energy change: -0.002284 1 .order -0.002259 -0.003110 -0.001408
step: 0.8138(harm= 0.8138) dis= 0.01135 next Energy= -2428.940281 (dE=-0.284E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893830674E+04 0.14151E-02 -0.11724E+00 1704 0.131E+00 0.242E-01
DAV: 2 -0.242894062306E+04 -0.23163E-02 -0.26308E-02 1950 0.177E-01 0.153E-01
DAV: 3 -0.242894053788E+04 0.85184E-04 -0.24492E-03 2319 0.410E-02 0.142E-01
DAV: 4 -0.242894036247E+04 0.17541E-03 -0.18270E-03 2346 0.290E-02 0.824E-02
DAV: 5 -0.242894038331E+04 -0.20844E-04 -0.76818E-04 2175 0.298E-02 0.678E-02
DAV: 6 -0.242894031890E+04 0.64415E-04 -0.29082E-04 2058 0.188E-02 0.172E-02
DAV: 7 -0.242894032007E+04 -0.11698E-05 -0.41274E-05 1599 0.757E-03
137 F= -.24289403E+04 E0= -.24290240E+04 d E =-.288057E-02
curvature: -6.19 expect dE=-0.552E-01 dE for cont linesearch -0.123E-07
trial: gam= 1.30400 g(F)= 0.892E-02 g(S)= 0.000E+00 ort =-0.145E-04 (trialstep = 0.291E+00)
search vector abs. value= 0.189E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894033642E+04 -0.17518E-04 -0.12774E+00 1704 0.137E+00 0.248E-01
DAV: 2 -0.242894280672E+04 -0.24703E-02 -0.27982E-02 1941 0.182E-01 0.152E-01
DAV: 3 -0.242894271282E+04 0.93898E-04 -0.20645E-03 2265 0.397E-02 0.137E-01
DAV: 4 -0.242894256681E+04 0.14601E-03 -0.17445E-03 2292 0.285E-02 0.864E-02
DAV: 5 -0.242894257553E+04 -0.87273E-05 -0.86028E-04 2157 0.302E-02 0.655E-02
DAV: 6 -0.242894251795E+04 0.57585E-04 -0.29447E-04 2067 0.187E-02 0.183E-02
DAV: 7 -0.242894251847E+04 -0.51690E-06 -0.39973E-05 1563 0.734E-03
138 F= -.24289425E+04 E0= -.24290263E+04 d E =-.219840E-02
trial-energy change: -0.002198 1 .order -0.002177 -0.002588 -0.001765
step: 0.9143(harm= 0.9143) dis= 0.01776 next Energy= -2428.944387 (dE=-0.407E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893449484E+04 0.80231E-02 -0.58630E+00 1704 0.293E+00 0.529E-01
DAV: 2 -0.242894576974E+04 -0.11275E-01 -0.12802E-01 1941 0.390E-01 0.323E-01
DAV: 3 -0.242894530831E+04 0.46144E-03 -0.91776E-03 2265 0.844E-02 0.289E-01
DAV: 4 -0.242894468239E+04 0.62592E-03 -0.86211E-03 2310 0.609E-02 0.187E-01
DAV: 5 -0.242894469129E+04 -0.89007E-05 -0.37798E-03 2157 0.648E-02 0.138E-01
DAV: 6 -0.242894443563E+04 0.25565E-03 -0.13216E-03 2067 0.404E-02 0.395E-02
DAV: 7 -0.242894443684E+04 -0.12111E-05 -0.19276E-04 1986 0.158E-02 0.284E-02
DAV: 8 -0.242894442808E+04 0.87629E-05 -0.71895E-05 1896 0.114E-02
139 F= -.24289444E+04 E0= -.24290280E+04 d E =-.410801E-02
curvature: -9.73 expect dE=-0.105E+00 dE for cont linesearch -0.238E-05
trial: gam= 1.17890 g(F)= 0.107E-01 g(S)= 0.000E+00 ort = 0.215E-03 (trialstep = 0.287E+00)
search vector abs. value= 0.275E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894367644E+04 0.76040E-03 -0.18441E+00 1704 0.165E+00 0.293E-01
DAV: 2 -0.242894723738E+04 -0.35609E-02 -0.40221E-02 1932 0.219E-01 0.174E-01
DAV: 3 -0.242894708547E+04 0.15191E-03 -0.23905E-03 2238 0.434E-02 0.152E-01
DAV: 4 -0.242894694268E+04 0.14279E-03 -0.25253E-03 2319 0.333E-02 0.108E-01
DAV: 5 -0.242894689912E+04 0.43558E-04 -0.10685E-03 2130 0.346E-02 0.607E-02
DAV: 6 -0.242894685375E+04 0.45373E-04 -0.29655E-04 2067 0.197E-02 0.205E-02
DAV: 7 -0.242894685172E+04 0.20259E-05 -0.39010E-05 1653 0.805E-03
140 F= -.24289469E+04 E0= -.24290302E+04 d E =-.242364E-02
trial-energy change: -0.002424 1 .order -0.002480 -0.003154 -0.001806
step: 0.6713(harm= 0.6713) dis= 0.01617 next Energy= -2428.948119 (dE=-0.369E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894251403E+04 0.43397E-02 -0.33180E+00 1704 0.221E+00 0.392E-01
DAV: 2 -0.242894890724E+04 -0.63932E-02 -0.72404E-02 1932 0.294E-01 0.234E-01
DAV: 3 -0.242894861277E+04 0.29447E-03 -0.41491E-03 2247 0.578E-02 0.201E-01
DAV: 4 -0.242894837311E+04 0.23966E-03 -0.46075E-03 2319 0.448E-02 0.146E-01
DAV: 5 -0.242894828501E+04 0.88103E-04 -0.19507E-03 2157 0.466E-02 0.815E-02
DAV: 6 -0.242894820423E+04 0.80777E-04 -0.54258E-04 2067 0.264E-02 0.282E-02
DAV: 7 -0.242894820032E+04 0.39040E-05 -0.74071E-05 1914 0.109E-02
141 F= -.24289482E+04 E0= -.24290313E+04 d E =-.377224E-02
curvature: -8.38 expect dE=-0.767E-01 dE for cont linesearch -0.112E-04
trial: gam= 0.74120 g(F)= 0.915E-02 g(S)= 0.000E+00 ort = 0.605E-03 (trialstep = 0.364E+00)
search vector abs. value= 0.161E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894779590E+04 0.40833E-03 -0.17484E+00 1704 0.161E+00 0.300E-01
DAV: 2 -0.242895115426E+04 -0.33584E-02 -0.38344E-02 1941 0.215E-01 0.161E-01
DAV: 3 -0.242895093451E+04 0.21975E-03 -0.99387E-04 2112 0.364E-02 0.112E-01
DAV: 4 -0.242895100706E+04 -0.72546E-04 -0.24773E-03 2454 0.373E-02 0.137E-01
DAV: 5 -0.242895079528E+04 0.21178E-03 -0.13565E-03 2310 0.326E-02 0.269E-02
DAV: 6 -0.242895081689E+04 -0.21613E-04 -0.17716E-04 1959 0.141E-02 0.211E-02
DAV: 7 -0.242895081337E+04 0.35236E-05 -0.24814E-05 1311 0.670E-03
142 F= -.24289508E+04 E0= -.24290341E+04 d E =-.261304E-02
trial-energy change: -0.002613 1 .order -0.002594 -0.003491 -0.001696
step: 0.7072(harm= 0.7072) dis= 0.01335 next Energy= -2428.951595 (dE=-0.339E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894897885E+04 0.18380E-02 -0.15597E+00 1704 0.152E+00 0.283E-01
DAV: 2 -0.242895195996E+04 -0.29811E-02 -0.34058E-02 1941 0.203E-01 0.151E-01
DAV: 3 -0.242895175933E+04 0.20063E-03 -0.86019E-04 2103 0.342E-02 0.105E-01
DAV: 4 -0.242895181705E+04 -0.57722E-04 -0.20444E-03 2436 0.344E-02 0.126E-01
DAV: 5 -0.242895163718E+04 0.17987E-03 -0.12057E-03 2328 0.303E-02 0.290E-02
DAV: 6 -0.242895165305E+04 -0.15866E-04 -0.15239E-04 1995 0.135E-02 0.216E-02
DAV: 7 -0.242895164840E+04 0.46519E-05 -0.23738E-05 1329 0.649E-03
143 F= -.24289516E+04 E0= -.24290350E+04 d E =-.344807E-02
curvature: -5.93 expect dE=-0.496E-01 dE for cont linesearch -0.898E-07
trial: gam= 0.99362 g(F)= 0.837E-02 g(S)= 0.000E+00 ort = 0.494E-04 (trialstep = 0.416E+00)
search vector abs. value= 0.167E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895030988E+04 0.13432E-02 -0.23342E+00 1704 0.185E+00 0.328E-01
DAV: 2 -0.242895474864E+04 -0.44388E-02 -0.50385E-02 1941 0.246E-01 0.184E-01
DAV: 3 -0.242895446015E+04 0.28849E-03 -0.99845E-04 2094 0.393E-02 0.122E-01
DAV: 4 -0.242895457997E+04 -0.11981E-03 -0.22251E-03 2382 0.453E-02 0.159E-01
DAV: 5 -0.242895430937E+04 0.27059E-03 -0.21698E-03 2292 0.375E-02 0.451E-02
DAV: 6 -0.242895432571E+04 -0.16331E-04 -0.24875E-04 1995 0.159E-02 0.276E-02
DAV: 7 -0.242895431876E+04 0.69435E-05 -0.37547E-05 1635 0.824E-03
144 F= -.24289543E+04 E0= -.24290375E+04 d E =-.267037E-02
trial-energy change: -0.002670 1 .order -0.002654 -0.003499 -0.001809
step: 0.8610(harm= 0.8610) dis= 0.01704 next Energy= -2428.955271 (dE=-0.362E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895065936E+04 0.36663E-02 -0.26772E+00 1704 0.199E+00 0.353E-01
DAV: 2 -0.242895577038E+04 -0.51110E-02 -0.57924E-02 1941 0.264E-01 0.197E-01
DAV: 3 -0.242895543504E+04 0.33533E-03 -0.10201E-03 2094 0.414E-02 0.128E-01
DAV: 4 -0.242895554336E+04 -0.10832E-03 -0.20983E-03 2292 0.495E-02 0.152E-01
DAV: 5 -0.242895527944E+04 0.26392E-03 -0.20304E-03 2292 0.377E-02 0.468E-02
DAV: 6 -0.242895529060E+04 -0.11164E-04 -0.24390E-04 1995 0.156E-02 0.294E-02
DAV: 7 -0.242895528296E+04 0.76457E-05 -0.42710E-05 1671 0.862E-03
145 F= -.24289553E+04 E0= -.24290383E+04 d E =-.363456E-02
curvature: -8.56 expect dE=-0.771E-01 dE for cont linesearch -0.439E-09
trial: gam= 1.03687 g(F)= 0.900E-02 g(S)= 0.000E+00 ort = 0.293E-05 (trialstep = 0.447E+00)
search vector abs. value= 0.189E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895293424E+04 0.23564E-02 -0.30190E+00 1704 0.211E+00 0.382E-01
DAV: 2 -0.242895875554E+04 -0.58213E-02 -0.66280E-02 1950 0.282E-01 0.213E-01
DAV: 3 -0.242895839694E+04 0.35860E-03 -0.14148E-03 2103 0.491E-02 0.145E-01
DAV: 4 -0.242895838241E+04 0.14526E-04 -0.12763E-03 2139 0.452E-02 0.124E-01
DAV: 5 -0.242895818669E+04 0.19573E-03 -0.92956E-04 2067 0.416E-02 0.364E-02
DAV: 6 -0.242895819201E+04 -0.53275E-05 -0.29961E-04 1932 0.178E-02 0.329E-02
DAV: 7 -0.242895818274E+04 0.92764E-05 -0.56495E-05 1464 0.798E-03
146 F= -.24289582E+04 E0= -.24290413E+04 d E =-.289978E-02
trial-energy change: -0.002900 1 .order -0.002869 -0.004028 -0.001711
step: 0.7774(harm= 0.7774) dis= 0.01663 next Energy= -2428.958784 (dE=-0.350E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895596500E+04 0.22270E-02 -0.16475E+00 1704 0.156E+00 0.285E-01
DAV: 2 -0.242895916812E+04 -0.32031E-02 -0.36354E-02 1950 0.209E-01 0.157E-01
DAV: 3 -0.242895897629E+04 0.19184E-03 -0.79806E-04 2094 0.365E-02 0.107E-01
DAV: 4 -0.242895897554E+04 0.75175E-06 -0.95856E-04 2211 0.334E-02 0.986E-02
DAV: 5 -0.242895886459E+04 0.11095E-03 -0.77520E-04 2148 0.305E-02 0.341E-02
DAV: 6 -0.242895886569E+04 -0.10988E-05 -0.19776E-04 2013 0.134E-02 0.256E-02
DAV: 7 -0.242895885891E+04 0.67802E-05 -0.27710E-05 1194 0.676E-03
147 F= -.24289589E+04 E0= -.24290421E+04 d E =-.357595E-02
curvature: -8.15 expect dE=-0.748E-01 dE for cont linesearch -0.687E-06
trial: gam= 0.98313 g(F)= 0.917E-02 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.505E+00)
search vector abs. value= 0.192E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895521799E+04 0.36477E-02 -0.38963E+00 1704 0.240E+00 0.435E-01
DAV: 2 -0.242896282750E+04 -0.76095E-02 -0.86170E-02 1950 0.321E-01 0.256E-01
DAV: 3 -0.242896255234E+04 0.27516E-03 -0.54572E-03 2292 0.666E-02 0.236E-01
DAV: 4 -0.242896219518E+04 0.35716E-03 -0.61121E-03 2355 0.511E-02 0.159E-01
DAV: 5 -0.242896202474E+04 0.17044E-03 -0.19458E-03 2031 0.509E-02 0.491E-02
DAV: 6 -0.242896202156E+04 0.31834E-05 -0.46892E-04 2013 0.240E-02 0.319E-02
DAV: 7 -0.242896201127E+04 0.10291E-04 -0.52414E-05 1860 0.102E-02 0.212E-02
DAV: 8 -0.242896200775E+04 0.35194E-05 -0.44622E-05 1671 0.867E-03
148 F= -.24289620E+04 E0= -.24290457E+04 d E =-.314884E-02
trial-energy change: -0.003149 1 .order -0.003147 -0.004694 -0.001601
step: 0.7663(harm= 0.7663) dis= 0.01689 next Energy= -2428.962420 (dE=-0.356E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896050899E+04 0.15023E-02 -0.10437E+00 1704 0.124E+00 0.225E-01
DAV: 2 -0.242896255565E+04 -0.20467E-02 -0.23067E-02 1950 0.166E-01 0.133E-01
DAV: 3 -0.242896249123E+04 0.64424E-04 -0.15870E-03 2283 0.351E-02 0.125E-01
DAV: 4 -0.242896238054E+04 0.11069E-03 -0.15553E-03 2337 0.268E-02 0.808E-02
DAV: 5 -0.242896233818E+04 0.42361E-04 -0.52501E-04 2022 0.263E-02 0.240E-02
DAV: 6 -0.242896233738E+04 0.79517E-06 -0.12732E-04 2013 0.123E-02 0.156E-02
DAV: 7 -0.242896233438E+04 0.30094E-05 -0.12762E-05 1059 0.547E-03
149 F= -.24289623E+04 E0= -.24290462E+04 d E =-.347547E-02
curvature: -7.91 expect dE=-0.736E-01 dE for cont linesearch -0.101E-04
trial: gam= 1.08251 g(F)= 0.930E-02 g(S)= 0.000E+00 ort =-0.495E-03 (trialstep = 0.459E+00)
search vector abs. value= 0.233E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895857013E+04 0.37673E-02 -0.38477E+00 1704 0.238E+00 0.428E-01
DAV: 2 -0.242896608648E+04 -0.75164E-02 -0.85854E-02 1932 0.319E-01 0.268E-01
DAV: 3 -0.242896588298E+04 0.20350E-03 -0.79448E-03 2346 0.711E-02 0.263E-01
DAV: 4 -0.242896535030E+04 0.53268E-03 -0.67107E-03 2418 0.512E-02 0.151E-01
DAV: 5 -0.242896530020E+04 0.50095E-04 -0.18153E-03 2049 0.512E-02 0.771E-02
DAV: 6 -0.242896522958E+04 0.70622E-04 -0.59095E-04 2058 0.284E-02 0.324E-02
DAV: 7 -0.242896522109E+04 0.84863E-05 -0.89628E-05 1977 0.110E-02
150 F= -.24289652E+04 E0= -.24290491E+04 d E =-.288672E-02
trial-energy change: -0.002887 1 .order -0.002839 -0.004020 -0.001658
step: 0.7286(harm= 0.7808) dis= 0.01799 next Energy= -2428.965719 (dE=-0.338E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896344166E+04 0.17879E-02 -0.13340E+00 1704 0.140E+00 0.256E-01
DAV: 2 -0.242896610165E+04 -0.26600E-02 -0.30130E-02 1932 0.189E-01 0.158E-01
DAV: 3 -0.242896605158E+04 0.50072E-04 -0.28840E-03 2346 0.421E-02 0.156E-01
DAV: 4 -0.242896586021E+04 0.19137E-03 -0.22459E-03 2418 0.304E-02 0.884E-02
DAV: 5 -0.242896584632E+04 0.13894E-04 -0.60158E-04 2031 0.299E-02 0.422E-02
DAV: 6 -0.242896582638E+04 0.19939E-04 -0.19222E-04 2058 0.161E-02 0.193E-02
DAV: 7 -0.242896582276E+04 0.36163E-05 -0.26318E-05 1311 0.640E-03
151 F= -.24289658E+04 E0= -.24290497E+04 d E =-.348839E-02
curvature: -10.12 expect dE=-0.914E-01 dE for cont linesearch -0.181E-04
trial: gam= 0.74750 g(F)= 0.904E-02 g(S)= 0.000E+00 ort = 0.646E-03 (trialstep = 0.513E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896400629E+04 0.18201E-02 -0.28783E+00 1704 0.207E+00 0.398E-01
DAV: 2 -0.242896961966E+04 -0.56134E-02 -0.64492E-02 1950 0.280E-01 0.217E-01
DAV: 3 -0.242896926027E+04 0.35940E-03 -0.24058E-03 2103 0.546E-02 0.157E-01
DAV: 4 -0.242896916514E+04 0.95124E-04 -0.24891E-03 2283 0.432E-02 0.132E-01
DAV: 5 -0.242896905060E+04 0.11455E-03 -0.19070E-03 2184 0.419E-02 0.748E-02
DAV: 6 -0.242896900761E+04 0.42990E-04 -0.61497E-04 2085 0.232E-02 0.341E-02
DAV: 7 -0.242896900047E+04 0.71390E-05 -0.94681E-05 1887 0.103E-02
152 F= -.24289690E+04 E0= -.24290532E+04 d E =-.317770E-02
trial-energy change: -0.003178 1 .order -0.003101 -0.004880 -0.001321
step: 0.6752(harm= 0.7030) dis= 0.01297 next Energy= -2428.969212 (dE=-0.339E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896872106E+04 0.28655E-03 -0.28971E-01 1716 0.656E-01 0.130E-01
DAV: 2 -0.242896930788E+04 -0.58682E-03 -0.66434E-03 1959 0.899E-02 0.689E-02
DAV: 3 -0.242896927332E+04 0.34557E-04 -0.20624E-04 2112 0.177E-02 0.486E-02
DAV: 4 -0.242896926548E+04 0.78442E-05 -0.20413E-04 2103 0.143E-02 0.399E-02
DAV: 5 -0.242896925231E+04 0.13168E-04 -0.16009E-04 1995 0.133E-02 0.193E-02
DAV: 6 -0.242896924987E+04 0.24429E-05 -0.52257E-05 1392 0.694E-03
153 F= -.24289692E+04 E0= -.24290536E+04 d E =-.342710E-02
curvature: -5.07 expect dE=-0.347E-01 dE for cont linesearch -0.552E-05
trial: gam= 0.84469 g(F)= 0.684E-02 g(S)= 0.000E+00 ort = 0.391E-03 (trialstep = 0.545E+00)
search vector abs. value= 0.108E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896771787E+04 0.15344E-02 -0.24636E+00 1704 0.191E+00 0.357E-01
DAV: 2 -0.242897240799E+04 -0.46901E-02 -0.53947E-02 1959 0.256E-01 0.196E-01
DAV: 3 -0.242897208729E+04 0.32070E-03 -0.12418E-03 2103 0.466E-02 0.132E-01
DAV: 4 -0.242897207082E+04 0.16464E-04 -0.10446E-03 2139 0.428E-02 0.112E-01
DAV: 5 -0.242897193682E+04 0.13401E-03 -0.10060E-03 2085 0.384E-02 0.535E-02
DAV: 6 -0.242897192068E+04 0.16139E-04 -0.44519E-04 1995 0.181E-02 0.316E-02
DAV: 7 -0.242897191345E+04 0.72263E-05 -0.63795E-05 1680 0.835E-03
154 F= -.24289719E+04 E0= -.24290564E+04 d E =-.266359E-02
trial-energy change: -0.002664 1 .order -0.002625 -0.003909 -0.001341
step: 0.8298(harm= 0.8298) dis= 0.01423 next Energy= -2428.972224 (dE=-0.297E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897107650E+04 0.84418E-03 -0.67211E-01 1704 0.997E-01 0.190E-01
DAV: 2 -0.242897239086E+04 -0.13144E-02 -0.14948E-02 1968 0.135E-01 0.103E-01
DAV: 3 -0.242897230693E+04 0.83930E-04 -0.34866E-04 2103 0.247E-02 0.697E-02
DAV: 4 -0.242897230085E+04 0.60856E-05 -0.35457E-04 2139 0.217E-02 0.591E-02
DAV: 5 -0.242897225898E+04 0.41868E-04 -0.25598E-04 2076 0.195E-02 0.188E-02
DAV: 6 -0.242897225837E+04 0.60741E-06 -0.67088E-05 1851 0.888E-03
155 F= -.24289723E+04 E0= -.24290567E+04 d E =-.300851E-02
curvature: -6.23 expect dE=-0.543E-01 dE for cont linesearch -0.515E-07
trial: gam= 1.29422 g(F)= 0.873E-02 g(S)= 0.000E+00 ort =-0.298E-04 (trialstep = 0.343E+00)
search vector abs. value= 0.189E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897173003E+04 0.52895E-03 -0.16552E+00 1704 0.156E+00 0.287E-01
DAV: 2 -0.242897489065E+04 -0.31606E-02 -0.35931E-02 1950 0.209E-01 0.162E-01
DAV: 3 -0.242897472993E+04 0.16073E-03 -0.13856E-03 2184 0.375E-02 0.124E-01
DAV: 4 -0.242897472453E+04 0.53990E-05 -0.22934E-03 2427 0.332E-02 0.122E-01
DAV: 5 -0.242897460514E+04 0.11939E-03 -0.10530E-03 2202 0.319E-02 0.416E-02
DAV: 6 -0.242897459922E+04 0.59158E-05 -0.20864E-04 2013 0.163E-02 0.217E-02
DAV: 7 -0.242897459468E+04 0.45497E-05 -0.26832E-05 1383 0.723E-03
156 F= -.24289746E+04 E0= -.24290590E+04 d E =-.233630E-02
trial-energy change: -0.002336 1 .order -0.002302 -0.002981 -0.001623
step: 0.7528(harm= 0.7528) dis= 0.01712 next Energy= -2428.975529 (dE=-0.327E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897153093E+04 0.30683E-02 -0.23641E+00 1704 0.187E+00 0.342E-01
DAV: 2 -0.242897605661E+04 -0.45257E-02 -0.51209E-02 1950 0.249E-01 0.192E-01
DAV: 3 -0.242897579888E+04 0.25774E-03 -0.14957E-03 2139 0.429E-02 0.137E-01
DAV: 4 -0.242897583437E+04 -0.35495E-04 -0.28024E-03 2409 0.403E-02 0.145E-01
DAV: 5 -0.242897564759E+04 0.18679E-03 -0.16485E-03 2256 0.370E-02 0.519E-02
DAV: 6 -0.242897563968E+04 0.79055E-05 -0.28727E-04 2022 0.185E-02 0.265E-02
DAV: 7 -0.242897563335E+04 0.63359E-05 -0.43643E-05 1653 0.885E-03
157 F= -.24289756E+04 E0= -.24290600E+04 d E =-.337498E-02
curvature: -8.18 expect dE=-0.707E-01 dE for cont linesearch -0.837E-06
trial: gam= 0.90675 g(F)= 0.864E-02 g(S)= 0.000E+00 ort = 0.139E-03 (trialstep = 0.425E+00)
search vector abs. value= 0.164E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897443411E+04 0.12056E-02 -0.22306E+00 1704 0.182E+00 0.336E-01
DAV: 2 -0.242897873136E+04 -0.42972E-02 -0.48659E-02 1941 0.243E-01 0.183E-01
DAV: 3 -0.242897844609E+04 0.28527E-03 -0.87485E-04 2103 0.390E-02 0.118E-01
DAV: 4 -0.242897851863E+04 -0.72534E-04 -0.19656E-03 2256 0.452E-02 0.129E-01
DAV: 5 -0.242897833666E+04 0.18197E-03 -0.15825E-03 2328 0.329E-02 0.470E-02
DAV: 6 -0.242897833620E+04 0.45686E-06 -0.24632E-04 1959 0.143E-02 0.251E-02
DAV: 7 -0.242897833141E+04 0.47904E-05 -0.39694E-05 1518 0.817E-03
158 F= -.24289783E+04 E0= -.24290625E+04 d E =-.269806E-02
trial-energy change: -0.002698 1 .order -0.002674 -0.003724 -0.001624
step: 0.7537(harm= 0.7537) dis= 0.01621 next Energy= -2428.978936 (dE=-0.330E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897660797E+04 0.17282E-02 -0.13356E+00 1704 0.141E+00 0.261E-01
DAV: 2 -0.242897919361E+04 -0.25856E-02 -0.29204E-02 1941 0.188E-01 0.142E-01
DAV: 3 -0.242897902491E+04 0.16870E-03 -0.51156E-04 2103 0.301E-02 0.914E-02
DAV: 4 -0.242897906492E+04 -0.40012E-04 -0.10325E-03 2229 0.340E-02 0.962E-02
DAV: 5 -0.242897895936E+04 0.10556E-03 -0.83527E-04 2292 0.245E-02 0.342E-02
DAV: 6 -0.242897895948E+04 -0.12617E-06 -0.12919E-04 1950 0.105E-02 0.207E-02
DAV: 7 -0.242897895574E+04 0.37446E-05 -0.21168E-05 1140 0.614E-03
159 F= -.24289790E+04 E0= -.24290629E+04 d E =-.332239E-02
curvature: -7.06 expect dE=-0.564E-01 dE for cont linesearch -0.550E-06
trial: gam= 0.93913 g(F)= 0.798E-02 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.491E+00)
search vector abs. value= 0.153E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897699511E+04 0.19644E-02 -0.27340E+00 1704 0.201E+00 0.372E-01
DAV: 2 -0.242898219660E+04 -0.52015E-02 -0.59462E-02 1941 0.269E-01 0.208E-01
DAV: 3 -0.242898184171E+04 0.35490E-03 -0.15882E-03 2103 0.492E-02 0.137E-01
DAV: 4 -0.242898177074E+04 0.70969E-04 -0.15263E-03 2103 0.444E-02 0.989E-02
DAV: 5 -0.242898166965E+04 0.10108E-03 -0.86383E-04 2049 0.363E-02 0.396E-02
DAV: 6 -0.242898166069E+04 0.89603E-05 -0.21275E-04 2004 0.158E-02 0.278E-02
DAV: 7 -0.242898165143E+04 0.92628E-05 -0.38272E-05 1644 0.900E-03
160 F= -.24289817E+04 E0= -.24290655E+04 d E =-.269569E-02
trial-energy change: -0.002696 1 .order -0.002690 -0.003866 -0.001513
step: 0.8063(harm= 0.8063) dis= 0.01657 next Energy= -2428.982132 (dE=-0.318E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898015230E+04 0.15084E-02 -0.11315E+00 1704 0.129E+00 0.241E-01
DAV: 2 -0.242898232762E+04 -0.21753E-02 -0.24815E-02 1941 0.174E-01 0.134E-01
DAV: 3 -0.242898218231E+04 0.14531E-03 -0.71740E-04 2094 0.322E-02 0.891E-02
DAV: 4 -0.242898215425E+04 0.28056E-04 -0.77446E-04 2202 0.292E-02 0.699E-02
DAV: 5 -0.242898212213E+04 0.32127E-04 -0.63703E-04 2166 0.255E-02 0.470E-02
DAV: 6 -0.242898209975E+04 0.22376E-04 -0.19824E-04 2058 0.130E-02 0.192E-02
DAV: 7 -0.242898209723E+04 0.25220E-05 -0.23632E-05 1347 0.662E-03
161 F= -.24289821E+04 E0= -.24290657E+04 d E =-.314149E-02
curvature: -7.81 expect dE=-0.700E-01 dE for cont linesearch -0.619E-06
trial: gam= 1.11692 g(F)= 0.896E-02 g(S)= 0.000E+00 ort =-0.110E-03 (trialstep = 0.425E+00)
search vector abs. value= 0.199E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898015288E+04 0.19469E-02 -0.26820E+00 1704 0.199E+00 0.360E-01
DAV: 2 -0.242898530401E+04 -0.51511E-02 -0.58401E-02 1941 0.266E-01 0.209E-01
DAV: 3 -0.242898504491E+04 0.25910E-03 -0.26254E-03 2211 0.500E-02 0.168E-01
DAV: 4 -0.242898496318E+04 0.81727E-04 -0.37787E-03 2409 0.422E-02 0.148E-01
DAV: 5 -0.242898482117E+04 0.14202E-03 -0.16776E-03 2202 0.416E-02 0.646E-02
DAV: 6 -0.242898478405E+04 0.37114E-04 -0.38444E-04 2049 0.225E-02 0.267E-02
DAV: 7 -0.242898477838E+04 0.56726E-05 -0.59317E-05 1833 0.971E-03
162 F= -.24289848E+04 E0= -.24290688E+04 d E =-.268115E-02
trial-energy change: -0.002681 1 .order -0.002665 -0.003751 -0.001578
step: 0.7327(harm= 0.7327) dis= 0.01761 next Energy= -2428.985334 (dE=-0.324E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898290129E+04 0.18828E-02 -0.14141E+00 1704 0.145E+00 0.264E-01
DAV: 2 -0.242898564335E+04 -0.27421E-02 -0.30939E-02 1941 0.194E-01 0.150E-01
DAV: 3 -0.242898549860E+04 0.14475E-03 -0.11208E-03 2175 0.351E-02 0.114E-01
DAV: 4 -0.242898549133E+04 0.72696E-05 -0.18871E-03 2400 0.314E-02 0.113E-01
DAV: 5 -0.242898538934E+04 0.10199E-03 -0.95475E-04 2220 0.303E-02 0.426E-02
DAV: 6 -0.242898537922E+04 0.10123E-04 -0.18445E-04 2031 0.155E-02 0.202E-02
DAV: 7 -0.242898537472E+04 0.45045E-05 -0.28461E-05 1491 0.732E-03
163 F= -.24289854E+04 E0= -.24290698E+04 d E =-.327749E-02
curvature: -8.25 expect dE=-0.696E-01 dE for cont linesearch -0.500E-06
trial: gam= 0.90259 g(F)= 0.844E-02 g(S)= 0.000E+00 ort = 0.110E-03 (trialstep = 0.486E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898302836E+04 0.23509E-02 -0.30247E+00 1704 0.212E+00 0.387E-01
DAV: 2 -0.242898881400E+04 -0.57856E-02 -0.65773E-02 1950 0.283E-01 0.213E-01
DAV: 3 -0.242898843604E+04 0.37795E-03 -0.14775E-03 2094 0.468E-02 0.139E-01
DAV: 4 -0.242898844035E+04 -0.43020E-05 -0.26525E-03 2193 0.486E-02 0.125E-01
DAV: 5 -0.242898830208E+04 0.13827E-03 -0.20041E-03 2292 0.361E-02 0.656E-02
DAV: 6 -0.242898827460E+04 0.27472E-04 -0.36607E-04 2049 0.173E-02 0.297E-02
DAV: 7 -0.242898826980E+04 0.48030E-05 -0.61138E-05 1779 0.987E-03
164 F= -.24289883E+04 E0= -.24290728E+04 d E =-.289508E-02
trial-energy change: -0.002895 1 .order -0.002854 -0.004149 -0.001558
step: 0.7412(harm= 0.7785) dis= 0.01647 next Energy= -2428.988684 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898728417E+04 0.99043E-03 -0.83281E-01 1704 0.111E+00 0.207E-01
DAV: 2 -0.242898890607E+04 -0.16219E-02 -0.18276E-02 1950 0.149E-01 0.112E-01
DAV: 3 -0.242898881012E+04 0.95946E-04 -0.36685E-04 2094 0.251E-02 0.732E-02
DAV: 4 -0.242898881544E+04 -0.53111E-05 -0.42317E-04 2130 0.250E-02 0.614E-02
DAV: 5 -0.242898876768E+04 0.47757E-04 -0.25218E-04 2058 0.195E-02 0.194E-02
DAV: 6 -0.242898876660E+04 0.10732E-05 -0.56981E-05 1851 0.825E-03
165 F= -.24289888E+04 E0= -.24290732E+04 d E =-.339189E-02
curvature: -7.66 expect dE=-0.625E-01 dE for cont linesearch -0.134E-04
trial: gam= 0.92109 g(F)= 0.816E-02 g(S)= 0.000E+00 ort = 0.546E-03 (trialstep = 0.537E+00)
search vector abs. value= 0.154E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898591298E+04 0.28547E-02 -0.33810E+00 1704 0.224E+00 0.416E-01
DAV: 2 -0.242899239500E+04 -0.64820E-02 -0.73947E-02 1968 0.300E-01 0.239E-01
DAV: 3 -0.242899219512E+04 0.19989E-03 -0.49404E-03 2265 0.647E-02 0.216E-01
DAV: 4 -0.242899183137E+04 0.36375E-03 -0.37563E-03 2355 0.503E-02 0.147E-01
DAV: 5 -0.242899168841E+04 0.14295E-03 -0.18507E-03 2013 0.476E-02 0.399E-02
DAV: 6 -0.242899169679E+04 -0.83739E-05 -0.33847E-04 2022 0.211E-02 0.317E-02
DAV: 7 -0.242899168536E+04 0.11429E-04 -0.50464E-05 1797 0.967E-03 0.193E-02
DAV: 8 -0.242899168156E+04 0.38037E-05 -0.30164E-05 1419 0.750E-03
166 F= -.24289917E+04 E0= -.24290757E+04 d E =-.291495E-02
trial-energy change: -0.002915 1 .order -0.002940 -0.004653 -0.001228
step: 0.7298(harm= 0.7298) dis= 0.01554 next Energy= -2428.991927 (dE=-0.316E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899112215E+04 0.56320E-03 -0.43524E-01 1704 0.803E-01 0.150E-01
DAV: 2 -0.242899196044E+04 -0.83829E-03 -0.95281E-03 1968 0.108E-01 0.848E-02
DAV: 3 -0.242899192984E+04 0.30603E-04 -0.52966E-04 2265 0.226E-02 0.755E-02
DAV: 4 -0.242899189163E+04 0.38211E-04 -0.52476E-04 2274 0.181E-02 0.553E-02
DAV: 5 -0.242899186689E+04 0.24740E-04 -0.24279E-04 2022 0.173E-02 0.142E-02
DAV: 6 -0.242899186800E+04 -0.11117E-05 -0.46349E-05 1572 0.802E-03
167 F= -.24289919E+04 E0= -.24290756E+04 d E =-.310139E-02
curvature: -6.49 expect dE=-0.442E-01 dE for cont linesearch -0.346E-05
trial: gam= 0.95796 g(F)= 0.682E-02 g(S)= 0.000E+00 ort =-0.287E-03 (trialstep = 0.576E+00)
search vector abs. value= 0.148E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898803612E+04 0.38308E-02 -0.36520E+00 1704 0.232E+00 0.423E-01
DAV: 2 -0.242899494865E+04 -0.69125E-02 -0.79291E-02 1941 0.310E-01 0.248E-01
DAV: 3 -0.242899469223E+04 0.25642E-03 -0.51773E-03 2274 0.648E-02 0.217E-01
DAV: 4 -0.242899437898E+04 0.31325E-03 -0.41331E-03 2382 0.517E-02 0.159E-01
DAV: 5 -0.242899420360E+04 0.17538E-03 -0.20602E-03 2022 0.488E-02 0.419E-02
DAV: 6 -0.242899421397E+04 -0.10361E-04 -0.38248E-04 1995 0.218E-02 0.315E-02
DAV: 7 -0.242899420401E+04 0.99571E-05 -0.50367E-05 1779 0.967E-03
168 F= -.24289942E+04 E0= -.24290784E+04 d E =-.233601E-02
trial-energy change: -0.002336 1 .order -0.002294 -0.003766 -0.000823
step: 0.7213(harm= 0.7368) dis= 0.01506 next Energy= -2428.994309 (dE=-0.244E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899389267E+04 0.32129E-03 -0.23438E-01 1716 0.588E-01 0.111E-01
DAV: 2 -0.242899436027E+04 -0.46760E-03 -0.52446E-03 1950 0.798E-02 0.627E-02
DAV: 3 -0.242899434420E+04 0.16070E-04 -0.23826E-04 2202 0.168E-02 0.526E-02
DAV: 4 -0.242899432806E+04 0.16138E-04 -0.24457E-04 1797 0.137E-02 0.407E-02
DAV: 5 -0.242899432111E+04 0.69542E-05 -0.17757E-04 2022 0.134E-02 0.216E-02
DAV: 6 -0.242899431645E+04 0.46532E-05 -0.42859E-05 1392 0.668E-03
169 F= -.24289943E+04 E0= -.24290787E+04 d E =-.244845E-02
curvature: -8.24 expect dE=-0.565E-01 dE for cont linesearch -0.758E-08
trial: gam= 0.87644 g(F)= 0.686E-02 g(S)= 0.000E+00 ort = 0.117E-04 (trialstep = 0.605E+00)
search vector abs. value= 0.120E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899156121E+04 0.27599E-02 -0.31640E+00 1704 0.216E+00 0.402E-01
DAV: 2 -0.242899752841E+04 -0.59672E-02 -0.68452E-02 1932 0.289E-01 0.224E-01
DAV: 3 -0.242899714576E+04 0.38265E-03 -0.19063E-03 2103 0.520E-02 0.157E-01
DAV: 4 -0.242899724336E+04 -0.97608E-04 -0.39981E-03 2391 0.519E-02 0.179E-01
DAV: 5 -0.242899690638E+04 0.33699E-03 -0.24483E-03 2292 0.458E-02 0.515E-02
DAV: 6 -0.242899691745E+04 -0.11078E-04 -0.48629E-04 1995 0.210E-02 0.306E-02
DAV: 7 -0.242899690833E+04 0.91225E-05 -0.69636E-05 1887 0.107E-02
170 F= -.24289969E+04 E0= -.24290809E+04 d E =-.259188E-02
trial-energy change: -0.002592 1 .order -0.002552 -0.004153 -0.000951
step: 0.7844(harm= 0.7844) dis= 0.01476 next Energy= -2428.997010 (dE=-0.269E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899654347E+04 0.37398E-03 -0.27949E-01 1704 0.642E-01 0.123E-01
DAV: 2 -0.242899709088E+04 -0.54740E-03 -0.62027E-03 1950 0.869E-02 0.666E-02
DAV: 3 -0.242899705676E+04 0.34122E-04 -0.15140E-04 2085 0.159E-02 0.454E-02
DAV: 4 -0.242899706710E+04 -0.10345E-04 -0.32375E-04 2238 0.162E-02 0.542E-02
DAV: 5 -0.242899703564E+04 0.31461E-04 -0.25367E-04 2229 0.143E-02 0.190E-02
DAV: 6 -0.242899703420E+04 0.14382E-05 -0.48895E-05 1491 0.692E-03
171 F= -.24289970E+04 E0= -.24290808E+04 d E =-.271775E-02
curvature: -6.87 expect dE=-0.495E-01 dE for cont linesearch -0.605E-06
trial: gam= 1.09222 g(F)= 0.721E-02 g(S)= 0.000E+00 ort =-0.103E-03 (trialstep = 0.512E+00)
search vector abs. value= 0.150E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899448697E+04 0.25487E-02 -0.28818E+00 1704 0.206E+00 0.385E-01
DAV: 2 -0.242899989672E+04 -0.54097E-02 -0.62232E-02 1959 0.276E-01 0.213E-01
DAV: 3 -0.242899951692E+04 0.37980E-03 -0.15384E-03 2094 0.483E-02 0.141E-01
DAV: 4 -0.242899958731E+04 -0.70385E-04 -0.27950E-03 2301 0.499E-02 0.154E-01
DAV: 5 -0.242899935583E+04 0.23148E-03 -0.22652E-03 2328 0.419E-02 0.670E-02
DAV: 6 -0.242899933623E+04 0.19601E-04 -0.50635E-04 2022 0.199E-02 0.300E-02
DAV: 7 -0.242899932991E+04 0.63240E-05 -0.67844E-05 1869 0.105E-02
172 F= -.24289993E+04 E0= -.24290830E+04 d E =-.229570E-02
trial-energy change: -0.002296 1 .order -0.002279 -0.003633 -0.000925
step: 0.6871(harm= 0.6871) dis= 0.01452 next Energy= -2428.999471 (dE=-0.244E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899888534E+04 0.45089E-03 -0.33649E-01 1704 0.705E-01 0.135E-01
DAV: 2 -0.242899954056E+04 -0.65522E-03 -0.74197E-03 1959 0.951E-02 0.729E-02
DAV: 3 -0.242899949878E+04 0.41772E-04 -0.16273E-04 2094 0.171E-02 0.481E-02
DAV: 4 -0.242899950267E+04 -0.38877E-05 -0.24475E-04 2184 0.167E-02 0.466E-02
DAV: 5 -0.242899948050E+04 0.22175E-04 -0.22008E-04 2175 0.140E-02 0.225E-02
DAV: 6 -0.242899947725E+04 0.32462E-05 -0.54278E-05 1410 0.670E-03
173 F= -.24289995E+04 E0= -.24290830E+04 d E =-.244305E-02
curvature: -7.29 expect dE=-0.429E-01 dE for cont linesearch -0.619E-06
trial: gam= 0.80041 g(F)= 0.589E-02 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.547E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899795019E+04 0.15303E-02 -0.21687E+00 1704 0.179E+00 0.333E-01
DAV: 2 -0.242900202180E+04 -0.40716E-02 -0.47241E-02 1959 0.240E-01 0.203E-01
DAV: 3 -0.242900192651E+04 0.95281E-04 -0.46750E-03 2301 0.544E-02 0.192E-01
DAV: 4 -0.242900160421E+04 0.32231E-03 -0.29433E-03 2373 0.404E-02 0.114E-01
DAV: 5 -0.242900157379E+04 0.30415E-04 -0.10798E-03 2049 0.380E-02 0.559E-02
DAV: 6 -0.242900153831E+04 0.35485E-04 -0.28859E-04 2049 0.199E-02 0.245E-02
DAV: 7 -0.242900153241E+04 0.58946E-05 -0.43433E-05 1644 0.874E-03
174 F= -.24290015E+04 E0= -.24290851E+04 d E =-.205516E-02
trial-energy change: -0.002055 1 .order -0.002039 -0.003173 -0.000906
step: 0.7658(harm= 0.7658) dis= 0.01292 next Energy= -2429.001698 (dE=-0.222E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900112295E+04 0.41535E-03 -0.34695E-01 1704 0.715E-01 0.135E-01
DAV: 2 -0.242900179617E+04 -0.67321E-03 -0.77087E-03 1959 0.966E-02 0.819E-02
DAV: 3 -0.242900178269E+04 0.13477E-04 -0.74881E-04 2310 0.219E-02 0.789E-02
DAV: 4 -0.242900173106E+04 0.51625E-04 -0.52796E-04 2247 0.164E-02 0.465E-02
DAV: 5 -0.242900172709E+04 0.39742E-05 -0.16512E-04 2013 0.156E-02 0.238E-02
DAV: 6 -0.242900171989E+04 0.72050E-05 -0.47039E-05 1599 0.839E-03
175 F= -.24290017E+04 E0= -.24290854E+04 d E =-.224263E-02
curvature: -6.74 expect dE=-0.425E-01 dE for cont linesearch -0.921E-07
trial: gam= 1.07138 g(F)= 0.630E-02 g(S)= 0.000E+00 ort =-0.373E-04 (trialstep = 0.489E+00)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900035326E+04 0.13738E-02 -0.20605E+00 1704 0.174E+00 0.327E-01
DAV: 2 -0.242900418841E+04 -0.38351E-02 -0.44037E-02 1959 0.232E-01 0.180E-01
DAV: 3 -0.242900391287E+04 0.27554E-03 -0.89557E-04 2076 0.390E-02 0.116E-01
DAV: 4 -0.242900395841E+04 -0.45536E-04 -0.16361E-03 2220 0.419E-02 0.115E-01
DAV: 5 -0.242900381734E+04 0.14107E-03 -0.14784E-03 2256 0.308E-02 0.515E-02
DAV: 6 -0.242900380472E+04 0.12614E-04 -0.25733E-04 2067 0.138E-02 0.260E-02
DAV: 7 -0.242900379966E+04 0.50602E-05 -0.35933E-05 1464 0.818E-03
176 F= -.24290038E+04 E0= -.24290871E+04 d E =-.207978E-02
trial-energy change: -0.002080 1 .order -0.002035 -0.003062 -0.001009
step: 0.6918(harm= 0.7291) dis= 0.01289 next Energy= -2429.004012 (dE=-0.229E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900343940E+04 0.36532E-03 -0.35563E-01 1704 0.724E-01 0.138E-01
DAV: 2 -0.242900412103E+04 -0.68163E-03 -0.77193E-03 1959 0.969E-02 0.752E-02
DAV: 3 -0.242900407637E+04 0.44657E-04 -0.13915E-04 2085 0.168E-02 0.490E-02
DAV: 4 -0.242900408619E+04 -0.98135E-05 -0.17958E-04 2112 0.178E-02 0.463E-02
DAV: 5 -0.242900405723E+04 0.28957E-04 -0.13734E-04 2076 0.141E-02 0.168E-02
DAV: 6 -0.242900405681E+04 0.41648E-06 -0.40060E-05 1329 0.587E-03
177 F= -.24290041E+04 E0= -.24290871E+04 d E =-.233693E-02
curvature: -7.01 expect dE=-0.363E-01 dE for cont linesearch -0.756E-05
trial: gam= 0.74618 g(F)= 0.518E-02 g(S)= 0.000E+00 ort = 0.365E-03 (trialstep = 0.529E+00)
search vector abs. value= 0.745E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900360048E+04 0.45675E-03 -0.14380E+00 1704 0.146E+00 0.278E-01
DAV: 2 -0.242900632912E+04 -0.27286E-02 -0.31705E-02 1968 0.197E-01 0.170E-01
DAV: 3 -0.242900622019E+04 0.10893E-03 -0.25809E-03 2301 0.448E-02 0.151E-01
DAV: 4 -0.242900605476E+04 0.16543E-03 -0.23963E-03 2391 0.338E-02 0.103E-01
DAV: 5 -0.242900604329E+04 0.11461E-04 -0.95481E-04 2175 0.337E-02 0.701E-02
DAV: 6 -0.242900597733E+04 0.65962E-04 -0.32923E-04 2058 0.211E-02 0.206E-02
DAV: 7 -0.242900597639E+04 0.94017E-06 -0.53184E-05 1806 0.861E-03
178 F= -.24290060E+04 E0= -.24290894E+04 d E =-.191958E-02
trial-energy change: -0.001920 1 .order -0.001899 -0.002888 -0.000909
step: 0.7728(harm= 0.7728) dis= 0.01061 next Energy= -2429.006165 (dE=-0.211E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900566359E+04 0.31374E-03 -0.30449E-01 1704 0.671E-01 0.130E-01
DAV: 2 -0.242900625638E+04 -0.59279E-03 -0.68266E-03 1968 0.915E-02 0.783E-02
DAV: 3 -0.242900623248E+04 0.23898E-04 -0.53679E-04 2292 0.209E-02 0.691E-02
DAV: 4 -0.242900619767E+04 0.34813E-04 -0.48326E-04 2220 0.159E-02 0.477E-02
DAV: 5 -0.242900619370E+04 0.39628E-05 -0.20677E-04 2067 0.161E-02 0.328E-02
DAV: 6 -0.242900617851E+04 0.15197E-04 -0.70841E-05 1680 0.100E-02 0.957E-03
DAV: 7 -0.242900617787E+04 0.64026E-06 -0.12116E-05 1104 0.462E-03
179 F= -.24290062E+04 E0= -.24290899E+04 d E =-.212105E-02
curvature: -5.27 expect dE=-0.296E-01 dE for cont linesearch -0.399E-08
trial: gam= 1.19820 g(F)= 0.561E-02 g(S)= 0.000E+00 ort = 0.751E-05 (trialstep = 0.383E+00)
search vector abs. value= 0.113E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900590904E+04 0.26947E-03 -0.11691E+00 1704 0.131E+00 0.243E-01
DAV: 2 -0.242900805496E+04 -0.21459E-02 -0.24767E-02 1950 0.174E-01 0.141E-01
DAV: 3 -0.242900792617E+04 0.12878E-03 -0.93673E-04 2139 0.349E-02 0.105E-01
DAV: 4 -0.242900786356E+04 0.62609E-04 -0.91975E-04 2220 0.279E-02 0.824E-02
DAV: 5 -0.242900783446E+04 0.29105E-04 -0.79705E-04 2157 0.263E-02 0.564E-02
DAV: 6 -0.242900780413E+04 0.30328E-04 -0.25352E-04 2112 0.144E-02 0.184E-02
DAV: 7 -0.242900780376E+04 0.37203E-06 -0.26680E-05 1383 0.665E-03
180 F= -.24290078E+04 E0= -.24290919E+04 d E =-.162589E-02
trial-energy change: -0.001626 1 .order -0.001604 -0.002150 -0.001057
step: 0.7523(harm= 0.7523) dis= 0.01282 next Energy= -2429.008292 (dE=-0.211E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900654716E+04 0.12570E-02 -0.10937E+00 1704 0.127E+00 0.236E-01
DAV: 2 -0.242900857262E+04 -0.20255E-02 -0.23294E-02 1959 0.169E-01 0.137E-01
DAV: 3 -0.242900845296E+04 0.11966E-03 -0.86538E-04 2148 0.338E-02 0.102E-01
DAV: 4 -0.242900839675E+04 0.56204E-04 -0.86810E-04 2220 0.271E-02 0.798E-02
DAV: 5 -0.242900836846E+04 0.28294E-04 -0.73926E-04 2148 0.254E-02 0.542E-02
DAV: 6 -0.242900834048E+04 0.27984E-04 -0.23120E-04 2103 0.139E-02 0.178E-02
DAV: 7 -0.242900833989E+04 0.58634E-06 -0.24317E-05 1392 0.655E-03
181 F= -.24290083E+04 E0= -.24290928E+04 d E =-.216202E-02
curvature: -7.53 expect dE=-0.471E-01 dE for cont linesearch -0.230E-07
trial: gam= 1.01683 g(F)= 0.626E-02 g(S)= 0.000E+00 ort = 0.185E-04 (trialstep = 0.419E+00)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900778839E+04 0.55208E-03 -0.15103E+00 1704 0.149E+00 0.279E-01
DAV: 2 -0.242901059558E+04 -0.28072E-02 -0.32150E-02 1941 0.199E-01 0.159E-01
DAV: 3 -0.242901041640E+04 0.17918E-03 -0.79011E-04 2094 0.378E-02 0.112E-01
DAV: 4 -0.242901037913E+04 0.37270E-04 -0.72257E-04 2175 0.344E-02 0.933E-02
DAV: 5 -0.242901031657E+04 0.62562E-04 -0.86446E-04 2130 0.315E-02 0.585E-02
DAV: 6 -0.242901028629E+04 0.30281E-04 -0.34293E-04 2103 0.157E-02 0.224E-02
DAV: 7 -0.242901028422E+04 0.20683E-05 -0.35644E-05 1473 0.728E-03
182 F= -.24290103E+04 E0= -.24290947E+04 d E =-.194433E-02
trial-energy change: -0.001944 1 .order -0.001922 -0.002629 -0.001215
step: 0.7785(harm= 0.7785) dis= 0.01339 next Energy= -2429.010784 (dE=-0.244E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900893967E+04 0.13466E-02 -0.11143E+00 1704 0.128E+00 0.241E-01
DAV: 2 -0.242901102937E+04 -0.20897E-02 -0.23846E-02 1941 0.171E-01 0.136E-01
DAV: 3 -0.242901089906E+04 0.13031E-03 -0.57675E-04 2094 0.324E-02 0.955E-02
DAV: 4 -0.242901086836E+04 0.30702E-04 -0.48366E-04 2094 0.291E-02 0.761E-02
DAV: 5 -0.242901081531E+04 0.53046E-04 -0.44641E-04 2058 0.260E-02 0.371E-02
DAV: 6 -0.242901080666E+04 0.86480E-05 -0.18464E-04 2031 0.122E-02 0.202E-02
DAV: 7 -0.242901080321E+04 0.34500E-05 -0.23820E-05 1140 0.595E-03
183 F= -.24290108E+04 E0= -.24290952E+04 d E =-.246332E-02
curvature: -7.60 expect dE=-0.525E-01 dE for cont linesearch -0.369E-07
trial: gam= 1.11580 g(F)= 0.691E-02 g(S)= 0.000E+00 ort =-0.244E-04 (trialstep = 0.377E+00)
search vector abs. value= 0.160E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901014647E+04 0.66020E-03 -0.16014E+00 1704 0.154E+00 0.283E-01
DAV: 2 -0.242901309769E+04 -0.29512E-02 -0.33833E-02 1959 0.203E-01 0.159E-01
DAV: 3 -0.242901289958E+04 0.19812E-03 -0.81633E-04 2085 0.348E-02 0.108E-01
DAV: 4 -0.242901299776E+04 -0.98186E-04 -0.20329E-03 2445 0.369E-02 0.147E-01
DAV: 5 -0.242901279432E+04 0.20344E-03 -0.18146E-03 2382 0.317E-02 0.407E-02
DAV: 6 -0.242901280618E+04 -0.11857E-04 -0.21346E-04 1950 0.142E-02 0.213E-02
DAV: 7 -0.242901280234E+04 0.38368E-05 -0.31533E-05 1446 0.719E-03
184 F= -.24290128E+04 E0= -.24290972E+04 d E =-.199913E-02
trial-energy change: -0.001999 1 .order -0.002004 -0.002596 -0.001411
step: 0.8265(harm= 0.8265) dis= 0.01611 next Energy= -2429.013647 (dE=-0.284E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900990066E+04 0.29055E-02 -0.22712E+00 1704 0.183E+00 0.338E-01
DAV: 2 -0.242901408459E+04 -0.41839E-02 -0.48055E-02 1959 0.242E-01 0.190E-01
DAV: 3 -0.242901381395E+04 0.27064E-03 -0.14387E-03 2103 0.430E-02 0.134E-01
DAV: 4 -0.242901390813E+04 -0.94178E-04 -0.30276E-03 2445 0.422E-02 0.170E-01
DAV: 5 -0.242901365735E+04 0.25078E-03 -0.25385E-03 2337 0.388E-02 0.540E-02
DAV: 6 -0.242901366035E+04 -0.30030E-05 -0.37292E-04 1986 0.186E-02 0.266E-02
DAV: 7 -0.242901365471E+04 0.56456E-05 -0.46532E-05 1752 0.856E-03
185 F= -.24290137E+04 E0= -.24290982E+04 d E =-.285149E-02
curvature: -9.58 expect dE=-0.731E-01 dE for cont linesearch -0.305E-06
trial: gam= 1.08785 g(F)= 0.763E-02 g(S)= 0.000E+00 ort =-0.713E-04 (trialstep = 0.380E+00)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901237777E+04 0.12826E-02 -0.20240E+00 1704 0.173E+00 0.318E-01
DAV: 2 -0.242901617344E+04 -0.37957E-02 -0.43305E-02 1950 0.230E-01 0.187E-01
DAV: 3 -0.242901603125E+04 0.14219E-03 -0.26028E-03 2247 0.479E-02 0.164E-01
DAV: 4 -0.242901587571E+04 0.15554E-03 -0.25431E-03 2364 0.385E-02 0.124E-01
DAV: 5 -0.242901578197E+04 0.93746E-04 -0.12746E-03 2058 0.359E-02 0.407E-02
DAV: 6 -0.242901577541E+04 0.65600E-05 -0.26248E-04 2013 0.173E-02 0.230E-02
DAV: 7 -0.242901576987E+04 0.55364E-05 -0.32577E-05 1473 0.798E-03
186 F= -.24290158E+04 E0= -.24291002E+04 d E =-.211516E-02
trial-energy change: -0.002115 1 .order -0.002095 -0.002867 -0.001324
step: 0.7052(harm= 0.7052) dis= 0.01538 next Energy= -2429.016318 (dE=-0.266E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901388953E+04 0.18859E-02 -0.14885E+00 1704 0.148E+00 0.273E-01
DAV: 2 -0.242901668866E+04 -0.27991E-02 -0.31890E-02 1950 0.197E-01 0.160E-01
DAV: 3 -0.242901658255E+04 0.10611E-03 -0.18998E-03 2247 0.408E-02 0.140E-01
DAV: 4 -0.242901647116E+04 0.11139E-03 -0.18963E-03 2355 0.329E-02 0.107E-01
DAV: 5 -0.242901639352E+04 0.77643E-04 -0.85689E-04 2022 0.308E-02 0.303E-02
DAV: 6 -0.242901639496E+04 -0.14434E-05 -0.16265E-04 2013 0.144E-02 0.200E-02
DAV: 7 -0.242901638998E+04 0.49808E-05 -0.21618E-05 1221 0.691E-03
187 F= -.24290164E+04 E0= -.24291008E+04 d E =-.273527E-02
curvature: -9.17 expect dE=-0.702E-01 dE for cont linesearch -0.140E-05
trial: gam= 0.96956 g(F)= 0.766E-02 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.445E+00)
search vector abs. value= 0.193E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901449125E+04 0.19037E-02 -0.26859E+00 1704 0.199E+00 0.364E-01
DAV: 2 -0.242901942509E+04 -0.49338E-02 -0.56795E-02 1932 0.263E-01 0.211E-01
DAV: 3 -0.242901914123E+04 0.28387E-03 -0.18754E-03 2103 0.540E-02 0.158E-01
DAV: 4 -0.242901904882E+04 0.92404E-04 -0.18992E-03 2301 0.470E-02 0.137E-01
DAV: 5 -0.242901897249E+04 0.76331E-04 -0.25554E-03 2220 0.434E-02 0.985E-02
DAV: 6 -0.242901887362E+04 0.98869E-04 -0.80779E-04 2103 0.235E-02 0.293E-02
DAV: 7 -0.242901887549E+04 -0.18650E-05 -0.89548E-05 1932 0.106E-02
188 F= -.24290189E+04 E0= -.24291035E+04 d E =-.248551E-02
trial-energy change: -0.002486 1 .order -0.002467 -0.003482 -0.001452
step: 0.7630(harm= 0.7630) dis= 0.01606 next Energy= -2429.019376 (dE=-0.299E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901713734E+04 0.17363E-02 -0.13758E+00 1704 0.142E+00 0.263E-01
DAV: 2 -0.242901970281E+04 -0.25655E-02 -0.29351E-02 1932 0.189E-01 0.152E-01
DAV: 3 -0.242901956222E+04 0.14059E-03 -0.93228E-04 2103 0.392E-02 0.113E-01
DAV: 4 -0.242901950517E+04 0.57047E-04 -0.86329E-04 2256 0.336E-02 0.936E-02
DAV: 5 -0.242901947578E+04 0.29390E-04 -0.11907E-03 2211 0.313E-02 0.723E-02
DAV: 6 -0.242901942282E+04 0.52966E-04 -0.42979E-04 2157 0.169E-02 0.213E-02
DAV: 7 -0.242901942365E+04 -0.83601E-06 -0.42890E-05 1608 0.755E-03
189 F= -.24290194E+04 E0= -.24291043E+04 d E =-.303367E-02
curvature: -9.38 expect dE=-0.764E-01 dE for cont linesearch -0.550E-06
trial: gam= 1.07344 g(F)= 0.814E-02 g(S)= 0.000E+00 ort = 0.106E-03 (trialstep = 0.425E+00)
search vector abs. value= 0.230E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901703766E+04 0.23852E-02 -0.30004E+00 1704 0.210E+00 0.382E-01
DAV: 2 -0.242902254932E+04 -0.55117E-02 -0.63432E-02 1941 0.277E-01 0.219E-01
DAV: 3 -0.242902221412E+04 0.33519E-03 -0.21985E-03 2148 0.496E-02 0.161E-01
DAV: 4 -0.242902222401E+04 -0.98882E-05 -0.37508E-03 2418 0.455E-02 0.164E-01
DAV: 5 -0.242902199496E+04 0.22906E-03 -0.19481E-03 2256 0.425E-02 0.618E-02
DAV: 6 -0.242902197724E+04 0.17714E-04 -0.39621E-04 2031 0.226E-02 0.283E-02
DAV: 7 -0.242902197120E+04 0.60415E-05 -0.64504E-05 1896 0.967E-03
190 F= -.24290220E+04 E0= -.24291073E+04 d E =-.254755E-02
trial-energy change: -0.002548 1 .order -0.002505 -0.003510 -0.001501
step: 0.6889(harm= 0.7428) dis= 0.01613 next Energy= -2429.022447 (dE=-0.302E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902062744E+04 0.13498E-02 -0.11550E+00 1704 0.130E+00 0.240E-01
DAV: 2 -0.242902277767E+04 -0.21502E-02 -0.24587E-02 1941 0.173E-01 0.135E-01
DAV: 3 -0.242902264919E+04 0.12848E-03 -0.75301E-04 2103 0.305E-02 0.967E-02
DAV: 4 -0.242902265964E+04 -0.10447E-04 -0.12826E-03 2427 0.284E-02 0.100E-01
DAV: 5 -0.242902257606E+04 0.83576E-04 -0.82049E-04 2310 0.262E-02 0.418E-02
DAV: 6 -0.242902256602E+04 0.10043E-04 -0.15546E-04 1995 0.139E-02 0.177E-02
DAV: 7 -0.242902256379E+04 0.22254E-05 -0.25417E-05 1428 0.623E-03
191 F= -.24290226E+04 E0= -.24291081E+04 d E =-.314014E-02
curvature: -10.06 expect dE=-0.661E-01 dE for cont linesearch -0.238E-04
trial: gam= 0.72516 g(F)= 0.657E-02 g(S)= 0.000E+00 ort = 0.738E-03 (trialstep = 0.478E+00)
search vector abs. value= 0.129E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902144797E+04 0.11180E-02 -0.21154E+00 1704 0.176E+00 0.330E-01
DAV: 2 -0.242902538414E+04 -0.39362E-02 -0.45534E-02 1950 0.235E-01 0.191E-01
DAV: 3 -0.242902519508E+04 0.18906E-03 -0.27121E-03 2238 0.486E-02 0.164E-01
DAV: 4 -0.242902506312E+04 0.13196E-03 -0.31318E-03 2400 0.391E-02 0.128E-01
DAV: 5 -0.242902497383E+04 0.89285E-04 -0.11725E-03 2148 0.379E-02 0.631E-02
DAV: 6 -0.242902493121E+04 0.42625E-04 -0.31555E-04 2067 0.216E-02 0.240E-02
DAV: 7 -0.242902492827E+04 0.29391E-05 -0.62759E-05 1869 0.921E-03
192 F= -.24290249E+04 E0= -.24291105E+04 d E =-.236447E-02
trial-energy change: -0.002364 1 .order -0.002335 -0.003394 -0.001275
step: 0.7656(harm= 0.7656) dis= 0.01273 next Energy= -2429.025282 (dE=-0.272E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902403356E+04 0.89764E-03 -0.76707E-01 1704 0.106E+00 0.202E-01
DAV: 2 -0.242902548573E+04 -0.14522E-02 -0.16681E-02 1950 0.142E-01 0.115E-01
DAV: 3 -0.242902542247E+04 0.63252E-04 -0.10228E-03 2247 0.296E-02 0.100E-01
DAV: 4 -0.242902537081E+04 0.51665E-04 -0.11291E-03 2319 0.237E-02 0.768E-02
DAV: 5 -0.242902534326E+04 0.27551E-04 -0.43346E-04 2112 0.231E-02 0.400E-02
DAV: 6 -0.242902532467E+04 0.18587E-04 -0.11732E-04 2040 0.134E-02 0.144E-02
DAV: 7 -0.242902532352E+04 0.11511E-05 -0.22434E-05 1347 0.582E-03
193 F= -.24290253E+04 E0= -.24291109E+04 d E =-.275973E-02
curvature: -6.94 expect dE=-0.490E-01 dE for cont linesearch -0.935E-07
trial: gam= 1.21003 g(F)= 0.706E-02 g(S)= 0.000E+00 ort = 0.416E-04 (trialstep = 0.352E+00)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902439324E+04 0.93143E-03 -0.17521E+00 1704 0.160E+00 0.291E-01
DAV: 2 -0.242902762933E+04 -0.32361E-02 -0.37060E-02 1923 0.212E-01 0.169E-01
DAV: 3 -0.242902743008E+04 0.19925E-03 -0.11429E-03 2112 0.404E-02 0.121E-01
DAV: 4 -0.242902735440E+04 0.75680E-04 -0.10273E-03 2220 0.337E-02 0.929E-02
DAV: 5 -0.242902729016E+04 0.64240E-04 -0.87100E-04 2103 0.300E-02 0.472E-02
DAV: 6 -0.242902727647E+04 0.13685E-04 -0.23959E-04 2067 0.144E-02 0.231E-02
DAV: 7 -0.242902727241E+04 0.40616E-05 -0.33675E-05 1302 0.724E-03
194 F= -.24290273E+04 E0= -.24291127E+04 d E =-.194889E-02
trial-energy change: -0.001949 1 .order -0.001918 -0.002505 -0.001332
step: 0.7525(harm= 0.7525) dis= 0.01589 next Energy= -2429.027998 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902434252E+04 0.29339E-02 -0.22607E+00 1704 0.182E+00 0.331E-01
DAV: 2 -0.242902853294E+04 -0.41904E-02 -0.47906E-02 1932 0.241E-01 0.192E-01
DAV: 3 -0.242902827389E+04 0.25905E-03 -0.13920E-03 2094 0.458E-02 0.136E-01
DAV: 4 -0.242902817845E+04 0.95441E-04 -0.11677E-03 2130 0.386E-02 0.103E-01
DAV: 5 -0.242902807930E+04 0.99145E-04 -0.87616E-04 2022 0.334E-02 0.346E-02
DAV: 6 -0.242902807981E+04 -0.50353E-06 -0.21453E-04 2013 0.149E-02 0.262E-02
DAV: 7 -0.242902807267E+04 0.71399E-05 -0.41613E-05 1257 0.773E-03
195 F= -.24290281E+04 E0= -.24291134E+04 d E =-.274915E-02
curvature: -10.35 expect dE=-0.877E-01 dE for cont linesearch -0.328E-07
trial: gam= 1.09045 g(F)= 0.847E-02 g(S)= 0.000E+00 ort = 0.249E-04 (trialstep = 0.351E+00)
search vector abs. value= 0.241E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902683311E+04 0.12467E-02 -0.21216E+00 1704 0.176E+00 0.321E-01
DAV: 2 -0.242903079812E+04 -0.39650E-02 -0.45053E-02 1914 0.233E-01 0.185E-01
DAV: 3 -0.242903060566E+04 0.19246E-03 -0.16255E-03 2193 0.444E-02 0.146E-01
DAV: 4 -0.242903056233E+04 0.43335E-04 -0.22145E-03 2427 0.407E-02 0.140E-01
DAV: 5 -0.242903040652E+04 0.15581E-03 -0.16903E-03 2121 0.377E-02 0.469E-02
DAV: 6 -0.242903040334E+04 0.31789E-05 -0.27450E-04 2004 0.175E-02 0.245E-02
DAV: 7 -0.242903039737E+04 0.59686E-05 -0.36527E-05 1581 0.825E-03
196 F= -.24290304E+04 E0= -.24291155E+04 d E =-.232470E-02
trial-energy change: -0.002325 1 .order -0.002309 -0.002981 -0.001638
step: 0.7785(harm= 0.7785) dis= 0.01762 next Energy= -2429.031381 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902606450E+04 0.43388E-02 -0.31555E+00 1704 0.215E+00 0.392E-01
DAV: 2 -0.242903194533E+04 -0.58808E-02 -0.66897E-02 1914 0.285E-01 0.223E-01
DAV: 3 -0.242903160586E+04 0.33947E-03 -0.17765E-03 2130 0.513E-02 0.162E-01
DAV: 4 -0.242903166421E+04 -0.58356E-04 -0.29976E-03 2445 0.509E-02 0.183E-01
DAV: 5 -0.242903136491E+04 0.29931E-03 -0.29835E-03 2229 0.468E-02 0.659E-02
DAV: 6 -0.242903135618E+04 0.87243E-05 -0.45556E-04 1995 0.218E-02 0.314E-02
DAV: 7 -0.242903134750E+04 0.86868E-05 -0.65849E-05 1905 0.107E-02
197 F= -.24290313E+04 E0= -.24291160E+04 d E =-.327483E-02
curvature: -11.04 expect dE=-0.101E+00 dE for cont linesearch -0.847E-06
trial: gam= 1.10259 g(F)= 0.913E-02 g(S)= 0.000E+00 ort =-0.136E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.302E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902929512E+04 0.20611E-02 -0.26317E+00 1704 0.196E+00 0.357E-01
DAV: 2 -0.242903417180E+04 -0.48767E-02 -0.55366E-02 1923 0.258E-01 0.201E-01
DAV: 3 -0.242903388090E+04 0.29090E-03 -0.12594E-03 2103 0.449E-02 0.141E-01
DAV: 4 -0.242903399875E+04 -0.11785E-03 -0.26212E-03 2463 0.468E-02 0.178E-01
DAV: 5 -0.242903369254E+04 0.30621E-03 -0.25943E-03 2292 0.419E-02 0.502E-02
DAV: 6 -0.242903371027E+04 -0.17731E-04 -0.32561E-04 1995 0.186E-02 0.283E-02
DAV: 7 -0.242903370361E+04 0.66574E-05 -0.46833E-05 1752 0.878E-03
198 F= -.24290337E+04 E0= -.24291184E+04 d E =-.235611E-02
trial-energy change: -0.002356 1 .order -0.002370 -0.003130 -0.001609
step: 0.7171(harm= 0.7171) dis= 0.01811 next Energy= -2429.034569 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902968930E+04 0.40210E-02 -0.29484E+00 1704 0.208E+00 0.378E-01
DAV: 2 -0.242903514828E+04 -0.54590E-02 -0.62014E-02 1923 0.273E-01 0.213E-01
DAV: 3 -0.242903482706E+04 0.32123E-03 -0.14845E-03 2112 0.482E-02 0.152E-01
DAV: 4 -0.242903493538E+04 -0.10833E-03 -0.28598E-03 2472 0.491E-02 0.186E-01
DAV: 5 -0.242903460958E+04 0.32580E-03 -0.28293E-03 2265 0.445E-02 0.545E-02
DAV: 6 -0.242903462567E+04 -0.16089E-04 -0.36903E-04 1995 0.199E-02 0.301E-02
DAV: 7 -0.242903461809E+04 0.75819E-05 -0.52744E-05 1833 0.931E-03
199 F= -.24290346E+04 E0= -.24291194E+04 d E =-.327059E-02
curvature: -12.05 expect dE=-0.970E-01 dE for cont linesearch -0.159E-05
trial: gam= 0.80160 g(F)= 0.805E-02 g(S)= 0.000E+00 ort = 0.200E-03 (trialstep = 0.422E+00)
search vector abs. value= 0.202E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903266803E+04 0.19576E-02 -0.26473E+00 1704 0.197E+00 0.358E-01
DAV: 2 -0.242903759267E+04 -0.49246E-02 -0.56208E-02 1914 0.260E-01 0.200E-01
DAV: 3 -0.242903723818E+04 0.35449E-03 -0.93113E-04 2067 0.416E-02 0.125E-01
DAV: 4 -0.242903715201E+04 0.86175E-04 -0.10238E-03 2049 0.448E-02 0.592E-02
DAV: 5 -0.242903712432E+04 0.27685E-04 -0.44086E-04 2040 0.251E-02 0.323E-02
DAV: 6 -0.242903711617E+04 0.81491E-05 -0.75970E-05 1914 0.104E-02
200 F= -.24290371E+04 E0= -.24291220E+04 d E =-.249809E-02
trial-energy change: -0.002498 1 .order -0.002441 -0.003468 -0.001415
step: 0.6534(harm= 0.7130) dis= 0.01369 next Energy= -2429.037513 (dE=-0.289E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903625094E+04 0.87338E-03 -0.79502E-01 1704 0.108E+00 0.201E-01
DAV: 2 -0.242903775757E+04 -0.15066E-02 -0.17108E-02 1914 0.144E-01 0.111E-01
DAV: 3 -0.242903767837E+04 0.79202E-04 -0.51472E-04 2148 0.267E-02 0.842E-02
DAV: 4 -0.242903768967E+04 -0.11309E-04 -0.90701E-04 2418 0.254E-02 0.921E-02
DAV: 5 -0.242903761168E+04 0.77991E-04 -0.65310E-04 2202 0.228E-02 0.223E-02
DAV: 6 -0.242903761736E+04 -0.56804E-05 -0.85367E-05 1959 0.101E-02
201 F= -.24290376E+04 E0= -.24291226E+04 d E =-.299928E-02
curvature: -8.41 expect dE=-0.522E-01 dE for cont linesearch -0.220E-04
trial: gam= 0.72849 g(F)= 0.621E-02 g(S)= 0.000E+00 ort = 0.728E-03 (trialstep = 0.468E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903677595E+04 0.83573E-03 -0.18306E+00 1704 0.164E+00 0.308E-01
DAV: 2 -0.242904021791E+04 -0.34420E-02 -0.39307E-02 1941 0.218E-01 0.168E-01
DAV: 3 -0.242903997788E+04 0.24003E-03 -0.71961E-04 2085 0.367E-02 0.108E-01
DAV: 4 -0.242903998996E+04 -0.12085E-04 -0.92695E-04 2130 0.376E-02 0.895E-02
DAV: 5 -0.242903987748E+04 0.11248E-03 -0.59612E-04 2094 0.273E-02 0.262E-02
DAV: 6 -0.242903987818E+04 -0.69891E-06 -0.10867E-04 1968 0.114E-02 0.208E-02
DAV: 7 -0.242903987494E+04 0.32417E-05 -0.33733E-05 1131 0.705E-03
202 F= -.24290399E+04 E0= -.24291247E+04 d E =-.225758E-02
trial-energy change: -0.002258 1 .order -0.002232 -0.003156 -0.001308
step: 0.8000(harm= 0.8000) dis= 0.01216 next Energy= -2429.040312 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903877333E+04 0.11049E-02 -0.91775E-01 1704 0.116E+00 0.219E-01
DAV: 2 -0.242904050845E+04 -0.17351E-02 -0.19727E-02 1941 0.155E-01 0.119E-01
DAV: 3 -0.242904039720E+04 0.11126E-03 -0.42860E-04 2085 0.273E-02 0.818E-02
DAV: 4 -0.242904043274E+04 -0.35540E-04 -0.85922E-04 2400 0.283E-02 0.947E-02
DAV: 5 -0.242904033223E+04 0.10051E-03 -0.67387E-04 2265 0.248E-02 0.304E-02
DAV: 6 -0.242904033450E+04 -0.22723E-05 -0.12877E-04 1968 0.112E-02 0.167E-02
DAV: 7 -0.242904033137E+04 0.31342E-05 -0.17829E-05 1176 0.575E-03
203 F= -.24290403E+04 E0= -.24291250E+04 d E =-.271401E-02
curvature: -6.81 expect dE=-0.555E-01 dE for cont linesearch -0.412E-06
trial: gam= 1.48112 g(F)= 0.815E-02 g(S)= 0.000E+00 ort =-0.833E-04 (trialstep = 0.236E+00)
search vector abs. value= 0.259E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904017052E+04 0.16398E-03 -0.10485E+00 1704 0.124E+00 0.223E-01
DAV: 2 -0.242904212973E+04 -0.19592E-02 -0.22226E-02 1905 0.163E-01 0.126E-01
DAV: 3 -0.242904200379E+04 0.12594E-03 -0.47806E-04 2076 0.267E-02 0.832E-02
DAV: 4 -0.242904203014E+04 -0.26355E-04 -0.97932E-04 2319 0.279E-02 0.887E-02
DAV: 5 -0.242904194925E+04 0.80888E-04 -0.73621E-04 2274 0.222E-02 0.324E-02
DAV: 6 -0.242904194820E+04 0.10554E-05 -0.10326E-04 1887 0.104E-02 0.167E-02
DAV: 7 -0.242904194592E+04 0.22739E-05 -0.18345E-05 1131 0.561E-03
204 F= -.24290419E+04 E0= -.24291267E+04 d E =-.161456E-02
trial-energy change: -0.001615 1 .order -0.001600 -0.001898 -0.001303
step: 0.7540(harm= 0.7540) dis= 0.01815 next Energy= -2429.043359 (dE=-0.303E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903495672E+04 0.69915E-02 -0.50303E+00 1704 0.272E+00 0.488E-01
DAV: 2 -0.242904431543E+04 -0.93587E-02 -0.10649E-01 1923 0.357E-01 0.277E-01
DAV: 3 -0.242904371255E+04 0.60289E-03 -0.25636E-03 2076 0.600E-02 0.186E-01
DAV: 4 -0.242904379661E+04 -0.84069E-04 -0.47638E-03 2364 0.600E-02 0.192E-01
DAV: 5 -0.242904342103E+04 0.37558E-03 -0.32635E-03 2274 0.498E-02 0.700E-02
DAV: 6 -0.242904341538E+04 0.56569E-05 -0.56764E-04 2022 0.239E-02 0.375E-02
DAV: 7 -0.242904340398E+04 0.11394E-04 -0.96673E-05 1959 0.122E-02 0.230E-02
DAV: 8 -0.242904339997E+04 0.40156E-05 -0.40123E-05 1608 0.827E-03
205 F= -.24290434E+04 E0= -.24291286E+04 d E =-.306860E-02
curvature: -12.18 expect dE=-0.118E+00 dE for cont linesearch -0.114E-05
trial: gam= 0.99926 g(F)= 0.967E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.328E+00)
search vector abs. value= 0.269E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904232877E+04 0.10752E-02 -0.20923E+00 1704 0.175E+00 0.316E-01
DAV: 2 -0.242904626165E+04 -0.39329E-02 -0.44728E-02 1923 0.232E-01 0.183E-01
DAV: 3 -0.242904605068E+04 0.21097E-03 -0.18769E-03 2157 0.427E-02 0.139E-01
DAV: 4 -0.242904601703E+04 0.33649E-04 -0.27113E-03 2427 0.372E-02 0.129E-01
DAV: 5 -0.242904590516E+04 0.11187E-03 -0.14051E-03 2247 0.359E-02 0.609E-02
DAV: 6 -0.242904587233E+04 0.32827E-04 -0.33257E-04 2040 0.200E-02 0.222E-02
DAV: 7 -0.242904587020E+04 0.21292E-05 -0.47790E-05 1734 0.830E-03
206 F= -.24290459E+04 E0= -.24291310E+04 d E =-.247023E-02
trial-energy change: -0.002470 1 .order -0.002483 -0.003219 -0.001747
step: 0.7165(harm= 0.7165) dis= 0.01710 next Energy= -2429.046919 (dE=-0.352E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904200961E+04 0.38627E-02 -0.29470E+00 1704 0.208E+00 0.377E-01
DAV: 2 -0.242904756867E+04 -0.55591E-02 -0.63162E-02 1923 0.275E-01 0.218E-01
DAV: 3 -0.242904726703E+04 0.30164E-03 -0.25981E-03 2157 0.510E-02 0.165E-01
DAV: 4 -0.242904720932E+04 0.57711E-04 -0.36708E-03 2391 0.441E-02 0.151E-01
DAV: 5 -0.242904706721E+04 0.14211E-03 -0.19925E-03 2265 0.426E-02 0.773E-02
DAV: 6 -0.242904701108E+04 0.56131E-04 -0.46812E-04 2040 0.241E-02 0.269E-02
DAV: 7 -0.242904700877E+04 0.23068E-05 -0.74270E-05 1968 0.102E-02
207 F= -.24290470E+04 E0= -.24291319E+04 d E =-.360881E-02
curvature: -9.81 expect dE=-0.853E-01 dE for cont linesearch -0.390E-05
trial: gam= 0.84898 g(F)= 0.869E-02 g(S)= 0.000E+00 ort = 0.327E-03 (trialstep = 0.405E+00)
search vector abs. value= 0.203E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904533259E+04 0.16785E-02 -0.25032E+00 1704 0.192E+00 0.352E-01
DAV: 2 -0.242905003280E+04 -0.47002E-02 -0.53799E-02 1941 0.255E-01 0.193E-01
DAV: 3 -0.242904971801E+04 0.31479E-03 -0.11266E-03 2067 0.423E-02 0.127E-01
DAV: 4 -0.242904985753E+04 -0.13951E-03 -0.30772E-03 2400 0.472E-02 0.163E-01
DAV: 5 -0.242904954263E+04 0.31490E-03 -0.19117E-03 2346 0.383E-02 0.362E-02
DAV: 6 -0.242904956917E+04 -0.26549E-04 -0.20323E-04 1986 0.161E-02 0.235E-02
DAV: 7 -0.242904956316E+04 0.60116E-05 -0.38685E-05 1707 0.881E-03
208 F= -.24290496E+04 E0= -.24291339E+04 d E =-.255439E-02
trial-energy change: -0.002554 1 .order -0.002571 -0.003636 -0.001506
step: 0.6922(harm= 0.6922) dis= 0.01491 next Energy= -2429.050112 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904795400E+04 0.16152E-02 -0.12509E+00 1704 0.136E+00 0.250E-01
DAV: 2 -0.242905029801E+04 -0.23440E-02 -0.26869E-02 1950 0.180E-01 0.137E-01
DAV: 3 -0.242905013734E+04 0.16068E-03 -0.54180E-04 2076 0.306E-02 0.892E-02
DAV: 4 -0.242905018287E+04 -0.45528E-04 -0.10858E-03 2337 0.335E-02 0.104E-01
DAV: 5 -0.242905005063E+04 0.13224E-03 -0.87769E-04 2310 0.281E-02 0.348E-02
DAV: 6 -0.242905005321E+04 -0.25835E-05 -0.16016E-04 1986 0.125E-02 0.195E-02
DAV: 7 -0.242905004854E+04 0.46720E-05 -0.24276E-05 1311 0.651E-03
209 F= -.24290500E+04 E0= -.24291339E+04 d E =-.303977E-02
curvature: -7.84 expect dE=-0.711E-01 dE for cont linesearch -0.154E-05
trial: gam= 1.11335 g(F)= 0.907E-02 g(S)= 0.000E+00 ort =-0.200E-03 (trialstep = 0.361E+00)
search vector abs. value= 0.260E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904812907E+04 0.19241E-02 -0.25667E+00 1704 0.194E+00 0.350E-01
DAV: 2 -0.242905294278E+04 -0.48137E-02 -0.54639E-02 1923 0.257E-01 0.193E-01
DAV: 3 -0.242905262442E+04 0.31836E-03 -0.91969E-04 2058 0.399E-02 0.124E-01
DAV: 4 -0.242905272140E+04 -0.96987E-04 -0.19464E-03 2283 0.477E-02 0.151E-01
DAV: 5 -0.242905248819E+04 0.23322E-03 -0.19280E-03 2337 0.340E-02 0.449E-02
DAV: 6 -0.242905250137E+04 -0.13183E-04 -0.20902E-04 1950 0.143E-02 0.244E-02
DAV: 7 -0.242905249682E+04 0.45488E-05 -0.40998E-05 1563 0.835E-03
210 F= -.24290525E+04 E0= -.24291367E+04 d E =-.244828E-02
trial-energy change: -0.002448 1 .order -0.002435 -0.003194 -0.001675
step: 0.7594(harm= 0.7594) dis= 0.01877 next Energy= -2429.053408 (dE=-0.336E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904808079E+04 0.44206E-02 -0.31255E+00 1704 0.214E+00 0.387E-01
DAV: 2 -0.242905395069E+04 -0.58699E-02 -0.66577E-02 1923 0.283E-01 0.213E-01
DAV: 3 -0.242905356067E+04 0.39002E-03 -0.10660E-03 2067 0.440E-02 0.135E-01
DAV: 4 -0.242905357281E+04 -0.12134E-04 -0.13173E-03 2193 0.508E-02 0.114E-01
DAV: 5 -0.242905342125E+04 0.15156E-03 -0.10724E-03 2238 0.349E-02 0.498E-02
DAV: 6 -0.242905341151E+04 0.97418E-05 -0.27208E-04 2022 0.149E-02 0.282E-02
DAV: 7 -0.242905340523E+04 0.62715E-05 -0.53283E-05 1581 0.871E-03
211 F= -.24290534E+04 E0= -.24291381E+04 d E =-.335669E-02
curvature: -11.18 expect dE=-0.116E+00 dE for cont linesearch -0.861E-06
trial: gam= 1.09082 g(F)= 0.104E-01 g(S)= 0.000E+00 ort =-0.142E-03 (trialstep = 0.359E+00)
search vector abs. value= 0.320E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905098220E+04 0.24293E-02 -0.30402E+00 1704 0.211E+00 0.375E-01
DAV: 2 -0.242905667755E+04 -0.56953E-02 -0.64304E-02 1923 0.278E-01 0.210E-01
DAV: 3 -0.242905631691E+04 0.36064E-03 -0.10487E-03 2058 0.423E-02 0.134E-01
DAV: 4 -0.242905647567E+04 -0.15876E-03 -0.26529E-03 2292 0.532E-02 0.176E-01
DAV: 5 -0.242905614842E+04 0.32725E-03 -0.23377E-03 2319 0.367E-02 0.388E-02
DAV: 6 -0.242905618183E+04 -0.33401E-04 -0.16699E-04 1959 0.142E-02 0.256E-02
DAV: 7 -0.242905617739E+04 0.44335E-05 -0.42472E-05 1671 0.847E-03
212 F= -.24290562E+04 E0= -.24291408E+04 d E =-.277216E-02
trial-energy change: -0.002772 1 .order -0.002759 -0.003663 -0.001855
step: 0.7266(harm= 0.7266) dis= 0.01993 next Energy= -2429.057115 (dE=-0.371E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905170428E+04 0.44775E-02 -0.31978E+00 1704 0.216E+00 0.384E-01
DAV: 2 -0.242905769220E+04 -0.59879E-02 -0.67597E-02 1914 0.285E-01 0.216E-01
DAV: 3 -0.242905731583E+04 0.37636E-03 -0.11467E-03 2067 0.438E-02 0.139E-01
DAV: 4 -0.242905751859E+04 -0.20276E-03 -0.28858E-03 2346 0.544E-02 0.192E-01
DAV: 5 -0.242905712716E+04 0.39143E-03 -0.27029E-03 2355 0.400E-02 0.416E-02
DAV: 6 -0.242905716751E+04 -0.40347E-04 -0.21789E-04 1986 0.157E-02 0.277E-02
DAV: 7 -0.242905716159E+04 0.59117E-05 -0.44104E-05 1698 0.868E-03
213 F= -.24290572E+04 E0= -.24291415E+04 d E =-.375636E-02
curvature: -11.38 expect dE=-0.119E+00 dE for cont linesearch -0.129E-06
trial: gam= 0.95723 g(F)= 0.105E-01 g(S)= 0.000E+00 ort = 0.603E-04 (trialstep = 0.432E+00)
search vector abs. value= 0.304E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905318437E+04 0.39831E-02 -0.42638E+00 1704 0.250E+00 0.451E-01
DAV: 2 -0.242906126800E+04 -0.80836E-02 -0.91723E-02 1932 0.332E-01 0.262E-01
DAV: 3 -0.242906093722E+04 0.33078E-03 -0.47139E-03 2238 0.653E-02 0.229E-01
DAV: 4 -0.242906069099E+04 0.24623E-03 -0.61142E-03 2364 0.547E-02 0.177E-01
DAV: 5 -0.242906041957E+04 0.27142E-03 -0.19581E-03 2049 0.514E-02 0.442E-02
DAV: 6 -0.242906043593E+04 -0.16362E-04 -0.50277E-04 2022 0.239E-02 0.302E-02
DAV: 7 -0.242906042730E+04 0.86346E-05 -0.65083E-05 1959 0.106E-02
214 F= -.24290604E+04 E0= -.24291443E+04 d E =-.326571E-02
trial-energy change: -0.003266 1 .order -0.003257 -0.004561 -0.001954
step: 0.7562(harm= 0.7562) dis= 0.02119 next Energy= -2429.061151 (dE=-0.399E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905699704E+04 0.34389E-02 -0.23945E+00 1704 0.187E+00 0.340E-01
DAV: 2 -0.242906155920E+04 -0.45622E-02 -0.51719E-02 1950 0.249E-01 0.196E-01
DAV: 3 -0.242906137037E+04 0.18883E-03 -0.27010E-03 2238 0.493E-02 0.170E-01
DAV: 4 -0.242906123988E+04 0.13049E-03 -0.34298E-03 2373 0.414E-02 0.134E-01
DAV: 5 -0.242906108094E+04 0.15894E-03 -0.11607E-03 2076 0.395E-02 0.358E-02
DAV: 6 -0.242906108692E+04 -0.59822E-05 -0.31568E-04 2040 0.190E-02 0.236E-02
DAV: 7 -0.242906108087E+04 0.60478E-05 -0.40581E-05 1779 0.860E-03
215 F= -.24290611E+04 E0= -.24291445E+04 d E =-.391928E-02
curvature: -10.89 expect dE=-0.147E+00 dE for cont linesearch -0.167E-05
trial: gam= 1.36544 g(F)= 0.135E-01 g(S)= 0.000E+00 ort =-0.216E-03 (trialstep = 0.261E+00)
search vector abs. value= 0.579E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905899808E+04 0.20888E-02 -0.29274E+00 1704 0.207E+00 0.371E-01
DAV: 2 -0.242906456945E+04 -0.55714E-02 -0.63235E-02 1932 0.274E-01 0.226E-01
DAV: 3 -0.242906439775E+04 0.17170E-03 -0.51233E-03 2301 0.576E-02 0.212E-01
DAV: 4 -0.242906409843E+04 0.29932E-03 -0.46582E-03 2373 0.443E-02 0.137E-01
DAV: 5 -0.242906405293E+04 0.45500E-04 -0.13316E-03 2085 0.436E-02 0.767E-02
DAV: 6 -0.242906397959E+04 0.73343E-04 -0.46482E-04 2067 0.256E-02 0.262E-02
DAV: 7 -0.242906397699E+04 0.25952E-05 -0.71093E-05 1968 0.994E-03
216 F= -.24290640E+04 E0= -.24291477E+04 d E =-.289612E-02
trial-energy change: -0.002896 1 .order -0.002871 -0.003450 -0.002291
step: 0.7762(harm= 0.7762) dis= 0.02942 next Energy= -2429.066218 (dE=-0.514E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904687363E+04 0.17106E-01 -0.11457E+01 1704 0.410E+00 0.733E-01
DAV: 2 -0.242906866374E+04 -0.21790E-01 -0.24789E-01 1932 0.543E-01 0.448E-01
DAV: 3 -0.242906798898E+04 0.67476E-03 -0.19699E-02 2328 0.114E-01 0.432E-01
DAV: 4 -0.242906682153E+04 0.11674E-02 -0.21027E-02 2418 0.877E-02 0.277E-01
DAV: 5 -0.242906657486E+04 0.24667E-03 -0.51748E-03 2076 0.869E-02 0.149E-01
DAV: 6 -0.242906631382E+04 0.26104E-03 -0.18987E-03 2067 0.506E-02 0.551E-02
DAV: 7 -0.242906629761E+04 0.16208E-04 -0.29305E-04 2004 0.200E-02 0.361E-02
DAV: 8 -0.242906628307E+04 0.14539E-04 -0.10420E-04 2013 0.141E-02 0.185E-02
DAV: 9 -0.242906628117E+04 0.19080E-05 -0.20781E-05 1266 0.614E-03
217 F= -.24290663E+04 E0= -.24291510E+04 d E =-.520029E-02
curvature: -16.99 expect dE=-0.272E+00 dE for cont linesearch -0.677E-07
trial: gam= 1.06661 g(F)= 0.160E-01 g(S)= 0.000E+00 ort = 0.480E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.675E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906208845E+04 0.41946E-02 -0.48287E+00 1704 0.266E+00 0.472E-01
DAV: 2 -0.242907114428E+04 -0.90558E-02 -0.10256E-01 1923 0.351E-01 0.272E-01
DAV: 3 -0.242907059760E+04 0.54668E-03 -0.27980E-03 2076 0.630E-02 0.187E-01
DAV: 4 -0.242907050334E+04 0.94266E-04 -0.28244E-03 2112 0.561E-02 0.146E-01
DAV: 5 -0.242907028152E+04 0.22182E-03 -0.14712E-03 2040 0.490E-02 0.559E-02
DAV: 6 -0.242907027204E+04 0.94748E-05 -0.56862E-04 1995 0.231E-02 0.383E-02
DAV: 7 -0.242907026099E+04 0.11048E-04 -0.10062E-04 1905 0.102E-02 0.242E-02
DAV: 8 -0.242907025542E+04 0.55727E-05 -0.45285E-05 1257 0.816E-03
218 F= -.24290703E+04 E0= -.24291549E+04 d E =-.397425E-02
trial-energy change: -0.003974 1 .order -0.003962 -0.005011 -0.002913
step: 0.7455(harm= 0.7455) dis= 0.03189 next Energy= -2429.072265 (dE=-0.598E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905641051E+04 0.13850E-01 -0.93064E+00 1704 0.369E+00 0.656E-01
DAV: 2 -0.242907389175E+04 -0.17481E-01 -0.19768E-01 1914 0.487E-01 0.377E-01
DAV: 3 -0.242907283580E+04 0.10559E-02 -0.50527E-03 2076 0.866E-02 0.257E-01
DAV: 4 -0.242907269647E+04 0.13933E-03 -0.52421E-03 2103 0.788E-02 0.204E-01
DAV: 5 -0.242907226160E+04 0.43487E-03 -0.28999E-03 2040 0.686E-02 0.865E-02
DAV: 6 -0.242907222430E+04 0.37301E-04 -0.12357E-03 2004 0.328E-02 0.527E-02
DAV: 7 -0.242907220478E+04 0.19522E-04 -0.19112E-04 2013 0.146E-02 0.334E-02
DAV: 8 -0.242907219480E+04 0.99723E-05 -0.92633E-05 1914 0.114E-02
219 F= -.24290722E+04 E0= -.24291565E+04 d E =-.591364E-02
curvature: -15.68 expect dE=-0.284E+00 dE for cont linesearch -0.856E-06
trial: gam= 1.19691 g(F)= 0.181E-01 g(S)= 0.000E+00 ort =-0.192E-03 (trialstep = 0.273E+00)
search vector abs. value= 0.985E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906702237E+04 0.51824E-02 -0.53352E+00 1704 0.279E+00 0.491E-01
DAV: 2 -0.242907704507E+04 -0.10023E-01 -0.11253E-01 1896 0.367E-01 0.280E-01
DAV: 3 -0.242907644303E+04 0.60205E-03 -0.19659E-03 2076 0.582E-02 0.180E-01
DAV: 4 -0.242907647321E+04 -0.30184E-04 -0.26339E-03 2148 0.611E-02 0.145E-01
DAV: 5 -0.242907619967E+04 0.27354E-03 -0.16649E-03 2094 0.453E-02 0.435E-02
DAV: 6 -0.242907619847E+04 0.11986E-05 -0.27304E-04 2013 0.187E-02 0.315E-02
DAV: 7 -0.242907618834E+04 0.10134E-04 -0.59817E-05 1887 0.103E-02 0.187E-02
DAV: 8 -0.242907618550E+04 0.28437E-05 -0.20865E-05 1257 0.577E-03
220 F= -.24290762E+04 E0= -.24291602E+04 d E =-.399069E-02
trial-energy change: -0.003991 1 .order -0.004053 -0.004881 -0.003224
step: 0.8052(harm= 0.8052) dis= 0.04245 next Energy= -2429.079383 (dE=-0.719E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904499315E+04 0.31195E-01 -0.20189E+01 1704 0.543E+00 0.952E-01
DAV: 2 -0.242908274671E+04 -0.37754E-01 -0.42560E-01 1896 0.713E-01 0.546E-01
DAV: 3 -0.242908039003E+04 0.23567E-02 -0.77519E-03 2076 0.115E-01 0.354E-01
DAV: 4 -0.242908044445E+04 -0.54416E-04 -0.96702E-03 2166 0.118E-01 0.292E-01
DAV: 5 -0.242907939912E+04 0.10453E-02 -0.68324E-03 2112 0.899E-02 0.915E-02
DAV: 6 -0.242907937964E+04 0.19487E-04 -0.11728E-03 2004 0.377E-02 0.627E-02
DAV: 7 -0.242907934309E+04 0.36552E-04 -0.24582E-04 2022 0.205E-02 0.406E-02
DAV: 8 -0.242907933621E+04 0.68728E-05 -0.19049E-04 2157 0.137E-02 0.324E-02
DAV: 9 -0.242907932443E+04 0.11784E-04 -0.89148E-05 1482 0.801E-03 0.158E-02
DAV: 10 -0.242907932119E+04 0.32368E-05 -0.20775E-05 1356 0.650E-03
221 F= -.24290793E+04 E0= -.24291623E+04 d E =-.712639E-02
curvature: -22.21 expect dE=-0.535E+00 dE for cont linesearch -0.112E-06
trial: gam= 1.18897 g(F)= 0.241E-01 g(S)= 0.000E+00 ort =-0.703E-04 (trialstep = 0.264E+00)
search vector abs. value= 0.142E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907236472E+04 0.69597E-02 -0.71063E+00 1704 0.323E+00 0.572E-01
DAV: 2 -0.242908560480E+04 -0.13240E-01 -0.14939E-01 1896 0.423E-01 0.325E-01
DAV: 3 -0.242908480231E+04 0.80249E-03 -0.31694E-03 2076 0.673E-02 0.215E-01
DAV: 4 -0.242908516440E+04 -0.36208E-03 -0.93766E-03 2427 0.761E-02 0.258E-01
DAV: 5 -0.242908437700E+04 0.78740E-03 -0.52206E-03 2346 0.614E-02 0.550E-02
DAV: 6 -0.242908444254E+04 -0.65547E-04 -0.57251E-04 1986 0.254E-02 0.362E-02
DAV: 7 -0.242908443265E+04 0.98997E-05 -0.84519E-05 1959 0.119E-02
222 F= -.24290844E+04 E0= -.24291679E+04 d E =-.511145E-02
trial-energy change: -0.005111 1 .order -0.005119 -0.006345 -0.003894
step: 0.6835(harm= 0.6835) dis= 0.04285 next Energy= -2429.087533 (dE=-0.821E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905670563E+04 0.27737E-01 -0.17935E+01 1704 0.512E+00 0.913E-01
DAV: 2 -0.242909041657E+04 -0.33711E-01 -0.37936E-01 1905 0.673E-01 0.515E-01
DAV: 3 -0.242908844768E+04 0.19689E-02 -0.82056E-03 2076 0.107E-01 0.342E-01
DAV: 4 -0.242908929119E+04 -0.84351E-03 -0.25433E-02 2436 0.120E-01 0.390E-01
DAV: 5 -0.242908742236E+04 0.18688E-02 -0.11691E-02 2337 0.950E-02 0.855E-02
DAV: 6 -0.242908756777E+04 -0.14541E-03 -0.14066E-03 1995 0.405E-02 0.598E-02
DAV: 7 -0.242908754316E+04 0.24607E-04 -0.22137E-04 1977 0.185E-02 0.394E-02
DAV: 8 -0.242908753186E+04 0.11305E-04 -0.99281E-05 2049 0.120E-02 0.225E-02
DAV: 9 -0.242908752766E+04 0.41974E-05 -0.28376E-05 1320 0.661E-03
223 F= -.24290875E+04 E0= -.24291718E+04 d E =-.820647E-02
curvature: -20.15 expect dE=-0.466E+00 dE for cont linesearch -0.720E-06
trial: gam= 0.97311 g(F)= 0.231E-01 g(S)= 0.000E+00 ort =-0.225E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.136E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907360673E+04 0.13925E-01 -0.11722E+01 1704 0.414E+00 0.734E-01
DAV: 2 -0.242909563592E+04 -0.22029E-01 -0.24787E-01 1896 0.545E-01 0.417E-01
DAV: 3 -0.242909431224E+04 0.13237E-02 -0.45855E-03 2067 0.858E-02 0.269E-01
DAV: 4 -0.242909453910E+04 -0.22687E-03 -0.10049E-02 2220 0.947E-02 0.265E-01
DAV: 5 -0.242909385648E+04 0.68262E-03 -0.96404E-03 2319 0.714E-02 0.117E-01
DAV: 6 -0.242909378884E+04 0.67644E-04 -0.12689E-03 2058 0.329E-02 0.538E-02
DAV: 7 -0.242909377125E+04 0.17589E-04 -0.18211E-04 1986 0.176E-02 0.344E-02
DAV: 8 -0.242909376377E+04 0.74761E-05 -0.10262E-04 1959 0.124E-02 0.195E-02
DAV: 9 -0.242909376110E+04 0.26730E-05 -0.32170E-05 1266 0.590E-03
224 F= -.24290938E+04 E0= -.24291778E+04 d E =-.623344E-02
trial-energy change: -0.006233 1 .order -0.006122 -0.007965 -0.004278
step: 0.6495(harm= 0.7518) dis= 0.04223 next Energy= -2429.095687 (dE=-0.816E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908103953E+04 0.12724E-01 -0.88035E+00 1704 0.359E+00 0.636E-01
DAV: 2 -0.242909757978E+04 -0.16540E-01 -0.18606E-01 1905 0.472E-01 0.361E-01
DAV: 3 -0.242909659131E+04 0.98847E-03 -0.34538E-03 2076 0.746E-02 0.233E-01
DAV: 4 -0.242909676054E+04 -0.16923E-03 -0.72756E-03 2220 0.815E-02 0.228E-01
DAV: 5 -0.242909623860E+04 0.52194E-03 -0.68807E-03 2319 0.615E-02 0.988E-02
DAV: 6 -0.242909619255E+04 0.46054E-04 -0.95595E-04 2058 0.282E-02 0.466E-02
DAV: 7 -0.242909617852E+04 0.14026E-04 -0.13585E-04 1995 0.152E-02 0.296E-02
DAV: 8 -0.242909617246E+04 0.60564E-05 -0.76723E-05 1905 0.109E-02
225 F= -.24290962E+04 E0= -.24291799E+04 d E =-.864480E-02
curvature: -20.96 expect dE=-0.420E+00 dE for cont linesearch -0.200E-03
trial: gam= 0.75000 g(F)= 0.201E-01 g(S)= 0.000E+00 ort = 0.361E-02 (trialstep = 0.408E+00)
search vector abs. value= 0.793E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908713476E+04 0.90438E-02 -0.92851E+00 1704 0.369E+00 0.661E-01
DAV: 2 -0.242910455667E+04 -0.17422E-01 -0.19663E-01 1923 0.485E-01 0.371E-01
DAV: 3 -0.242910353633E+04 0.10203E-02 -0.38508E-03 2067 0.771E-02 0.241E-01
DAV: 4 -0.242910369291E+04 -0.15658E-03 -0.57550E-03 2301 0.819E-02 0.216E-01
DAV: 5 -0.242910308779E+04 0.60512E-03 -0.36593E-03 2202 0.621E-02 0.597E-02
DAV: 6 -0.242910310587E+04 -0.18077E-04 -0.68169E-04 2004 0.256E-02 0.473E-02
DAV: 7 -0.242910308689E+04 0.18981E-04 -0.15822E-04 2031 0.141E-02 0.313E-02
DAV: 8 -0.242910308192E+04 0.49731E-05 -0.84178E-05 1815 0.955E-03
226 F= -.24291031E+04 E0= -.24291860E+04 d E =-.690945E-02
trial-energy change: -0.006909 1 .order -0.006987 -0.009291 -0.004684
step: 0.9511(harm= 0.8233) dis= 0.04723 next Energy= -2429.106013 (dE=-0.984E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907734083E+04 0.25746E-01 -0.16421E+01 1704 0.491E+00 0.880E-01
DAV: 2 -0.242910817861E+04 -0.30838E-01 -0.34833E-01 1923 0.645E-01 0.493E-01
DAV: 3 -0.242910633187E+04 0.18467E-02 -0.66245E-03 2058 0.102E-01 0.317E-01
DAV: 4 -0.242910656673E+04 -0.23486E-03 -0.10568E-02 2247 0.111E-01 0.277E-01
DAV: 5 -0.242910556992E+04 0.99682E-03 -0.63526E-03 2211 0.802E-02 0.836E-02
DAV: 6 -0.242910558211E+04 -0.12197E-04 -0.11738E-03 2022 0.332E-02 0.626E-02
DAV: 7 -0.242910554905E+04 0.33065E-04 -0.28373E-04 2067 0.192E-02 0.417E-02
DAV: 8 -0.242910553943E+04 0.96125E-05 -0.15853E-04 2121 0.133E-02 0.279E-02
DAV: 9 -0.242910553007E+04 0.93694E-05 -0.63392E-05 1455 0.837E-03
227 F= -.24291055E+04 E0= -.24291873E+04 d E =-.935760E-02
curvature: -12.98 expect dE=-0.468E+00 dE for cont linesearch -0.126E-03
trial: gam= 2.13571 g(F)= 0.360E-01 g(S)= 0.000E+00 ort =-0.278E-02 (trialstep = 0.113E+00)
search vector abs. value= 0.364E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910318787E+04 0.23516E-02 -0.32356E+00 1704 0.218E+00 0.382E-01
DAV: 2 -0.242910926352E+04 -0.60756E-02 -0.68262E-02 1896 0.285E-01 0.223E-01
DAV: 3 -0.242910898207E+04 0.28144E-03 -0.26000E-03 2166 0.501E-02 0.169E-01
DAV: 4 -0.242910896056E+04 0.21515E-04 -0.43039E-03 2418 0.456E-02 0.159E-01
DAV: 5 -0.242910876701E+04 0.19355E-03 -0.21944E-03 2193 0.438E-02 0.627E-02
DAV: 6 -0.242910874322E+04 0.23797E-04 -0.38072E-04 2013 0.220E-02 0.264E-02
DAV: 7 -0.242910873816E+04 0.50543E-05 -0.57763E-05 1824 0.944E-03
228 F= -.24291087E+04 E0= -.24291903E+04 d E =-.320810E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003208 1 .order -0.003152 -0.003390 -0.002914
step: 0.4502(harm= 0.8015) dis= 0.05007 next Energy= -2429.117601 (dE=-0.121E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906468299E+04 0.44060E-01 -0.29094E+01 1704 0.653E+00 0.115E+00
DAV: 2 -0.242911946701E+04 -0.54784E-01 -0.61647E-01 1905 0.856E-01 0.669E-01
DAV: 3 -0.242911694317E+04 0.25238E-02 -0.24633E-02 2139 0.151E-01 0.512E-01
DAV: 4 -0.242911671856E+04 0.22461E-03 -0.44926E-02 2463 0.136E-01 0.454E-01
DAV: 5 -0.242911494867E+04 0.17699E-02 -0.16054E-02 2184 0.127E-01 0.171E-01
DAV: 6 -0.242911482145E+04 0.12722E-03 -0.32981E-03 2040 0.644E-02 0.879E-02
DAV: 7 -0.242911475118E+04 0.70273E-04 -0.55232E-04 1986 0.280E-02 0.520E-02
DAV: 8 -0.242911473534E+04 0.15838E-04 -0.20646E-04 2049 0.182E-02 0.273E-02
DAV: 9 -0.242911473177E+04 0.35663E-05 -0.42018E-05 1527 0.797E-03
229 F= -.24291147E+04 E0= -.24291966E+04 d E =-.920171E-02
curvature: -35.84 expect dE=-0.124E+01 dE for cont linesearch -0.648E-03
ZBRENT: extrapolating
opt : 0.6044 next Energy= -2429.115357 (dE=-0.983E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910497417E+04 0.97612E-02 -0.60706E+00 1704 0.298E+00 0.525E-01
DAV: 2 -0.242911640301E+04 -0.11429E-01 -0.12861E-01 1914 0.391E-01 0.307E-01
DAV: 3 -0.242911590409E+04 0.49892E-03 -0.56257E-03 2175 0.705E-02 0.240E-01
DAV: 4 -0.242911580173E+04 0.10236E-03 -0.87449E-03 2445 0.618E-02 0.214E-01
DAV: 5 -0.242911548136E+04 0.32037E-03 -0.38434E-03 2157 0.602E-02 0.893E-02
DAV: 6 -0.242911542028E+04 0.61081E-04 -0.82477E-04 2040 0.313E-02 0.362E-02
DAV: 7 -0.242911541138E+04 0.88930E-05 -0.10905E-04 1959 0.130E-02 0.236E-02
DAV: 8 -0.242911540709E+04 0.42917E-05 -0.43436E-05 1752 0.855E-03
230 F= -.24291154E+04 E0= -.24291974E+04 d E =-.987703E-02
curvature: -34.57 expect dE=-0.155E+01 dE for cont linesearch -0.867E-05
trial: gam= 0.67553 g(F)= 0.449E-01 g(S)= 0.000E+00 ort = 0.955E-03 (trialstep = 0.211E+00)
search vector abs. value= 0.171E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911394298E+04 0.14684E-02 -0.53241E+00 1704 0.279E+00 0.514E-01
DAV: 2 -0.242912406969E+04 -0.10127E-01 -0.11488E-01 1932 0.371E-01 0.293E-01
DAV: 3 -0.242912363398E+04 0.43571E-03 -0.61084E-03 2202 0.716E-02 0.240E-01
DAV: 4 -0.242912345371E+04 0.18027E-03 -0.85384E-03 2391 0.602E-02 0.201E-01
DAV: 5 -0.242912317600E+04 0.27771E-03 -0.31920E-03 2139 0.576E-02 0.820E-02
DAV: 6 -0.242912312693E+04 0.49063E-04 -0.70248E-04 2049 0.307E-02 0.366E-02
DAV: 7 -0.242912311821E+04 0.87217E-05 -0.11983E-04 1986 0.127E-02 0.241E-02
DAV: 8 -0.242912311284E+04 0.53714E-05 -0.52703E-05 1725 0.889E-03
231 F= -.24291231E+04 E0= -.24292054E+04 d E =-.770575E-02
trial-energy change: -0.007706 1 .order -0.007809 -0.009605 -0.006014
step: 0.5642(harm= 0.5642) dis= 0.04085 next Energy= -2429.128251 (dE=-0.128E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910261659E+04 0.20502E-01 -0.14929E+01 1704 0.468E+00 0.860E-01
DAV: 2 -0.242913096934E+04 -0.28353E-01 -0.32211E-01 1932 0.621E-01 0.491E-01
DAV: 3 -0.242912969902E+04 0.12703E-02 -0.17025E-02 2202 0.119E-01 0.402E-01
DAV: 4 -0.242912923959E+04 0.45943E-03 -0.26004E-02 2427 0.101E-01 0.335E-01
DAV: 5 -0.242912840937E+04 0.83023E-03 -0.85562E-03 2148 0.955E-02 0.137E-01
DAV: 6 -0.242912828069E+04 0.12868E-03 -0.20032E-03 2067 0.516E-02 0.645E-02
DAV: 7 -0.242912825132E+04 0.29374E-04 -0.35203E-04 2004 0.217E-02 0.409E-02
DAV: 8 -0.242912823579E+04 0.15532E-04 -0.14954E-04 2031 0.151E-02 0.228E-02
DAV: 9 -0.242912823243E+04 0.33565E-05 -0.43620E-05 1482 0.730E-03
232 F= -.24291282E+04 E0= -.24292114E+04 d E =-.128253E-01
curvature: -10.57 expect dE=-0.363E+00 dE for cont linesearch -0.273E-05
trial: gam= 0.77436 g(F)= 0.343E-01 g(S)= 0.000E+00 ort = 0.664E-03 (trialstep = 0.282E+00)
search vector abs. value= 0.106E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912633657E+04 0.18992E-02 -0.57613E+00 1704 0.291E+00 0.529E-01
DAV: 2 -0.242913725914E+04 -0.10923E-01 -0.12311E-01 1932 0.384E-01 0.301E-01
DAV: 3 -0.242913665014E+04 0.60900E-03 -0.32744E-03 2067 0.701E-02 0.206E-01
DAV: 4 -0.242913653995E+04 0.11019E-03 -0.28446E-03 2094 0.607E-02 0.160E-01
DAV: 5 -0.242913628138E+04 0.25858E-03 -0.18562E-03 2022 0.522E-02 0.461E-02
DAV: 6 -0.242913628686E+04 -0.54820E-05 -0.47662E-04 1968 0.226E-02 0.373E-02
DAV: 7 -0.242913627604E+04 0.10815E-04 -0.11009E-04 2022 0.110E-02 0.263E-02
DAV: 8 -0.242913627046E+04 0.55777E-05 -0.61805E-05 1383 0.871E-03
233 F= -.24291363E+04 E0= -.24292190E+04 d E =-.803803E-02
trial-energy change: -0.008038 1 .order -0.008027 -0.009805 -0.006250
step: 0.7765(harm= 0.7765) dis= 0.04595 next Energy= -2429.141753 (dE=-0.135E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911071979E+04 0.25556E-01 -0.17793E+01 1704 0.510E+00 0.929E-01
DAV: 2 -0.242914443839E+04 -0.33719E-01 -0.38049E-01 1932 0.675E-01 0.527E-01
DAV: 3 -0.242914247660E+04 0.19618E-02 -0.97113E-03 2067 0.123E-01 0.357E-01
DAV: 4 -0.242914219054E+04 0.28606E-03 -0.81588E-03 2094 0.109E-01 0.281E-01
DAV: 5 -0.242914138609E+04 0.80445E-03 -0.57681E-03 2031 0.939E-02 0.103E-01
DAV: 6 -0.242914137118E+04 0.14904E-04 -0.20918E-03 1995 0.426E-02 0.759E-02
DAV: 7 -0.242914131875E+04 0.52433E-04 -0.42704E-04 2076 0.205E-02 0.468E-02
DAV: 8 -0.242914129707E+04 0.21676E-04 -0.19371E-04 2058 0.173E-02 0.261E-02
DAV: 9 -0.242914128915E+04 0.79227E-05 -0.65687E-05 1707 0.947E-03
234 F= -.24291413E+04 E0= -.24292228E+04 d E =-.130567E-01
curvature: -11.81 expect dE=-0.417E+00 dE for cont linesearch -0.333E-04
trial: gam= 1.12041 g(F)= 0.353E-01 g(S)= 0.000E+00 ort =-0.173E-02 (trialstep = 0.296E+00)
search vector abs. value= 0.136E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913502939E+04 0.62677E-02 -0.81658E+00 1704 0.346E+00 0.623E-01
DAV: 2 -0.242915047628E+04 -0.15447E-01 -0.17364E-01 1932 0.456E-01 0.352E-01
DAV: 3 -0.242914963382E+04 0.84247E-03 -0.39047E-03 2067 0.792E-02 0.239E-01
DAV: 4 -0.242914976329E+04 -0.12947E-03 -0.48883E-03 2301 0.794E-02 0.234E-01
DAV: 5 -0.242914928529E+04 0.47799E-03 -0.60688E-03 2256 0.702E-02 0.124E-01
DAV: 6 -0.242914917773E+04 0.10757E-03 -0.18584E-03 2085 0.340E-02 0.471E-02
DAV: 7 -0.242914916863E+04 0.90917E-05 -0.17854E-04 2004 0.155E-02 0.297E-02
DAV: 8 -0.242914916122E+04 0.74120E-05 -0.74401E-05 1932 0.112E-02
235 F= -.24291492E+04 E0= -.24292306E+04 d E =-.787207E-02
trial-energy change: -0.007872 1 .order -0.007952 -0.009885 -0.006019
step: 0.7571(harm= 0.7571) dis= 0.05286 next Energy= -2429.153925 (dE=-0.126E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911845459E+04 0.30714E-01 -0.19766E+01 1704 0.538E+00 0.970E-01
DAV: 2 -0.242915593318E+04 -0.37479E-01 -0.42132E-01 1932 0.710E-01 0.547E-01
DAV: 3 -0.242915384602E+04 0.20872E-02 -0.94451E-03 2067 0.123E-01 0.372E-01
DAV: 4 -0.242915420985E+04 -0.36383E-03 -0.12082E-02 2310 0.124E-01 0.369E-01
DAV: 5 -0.242915300286E+04 0.12070E-02 -0.15565E-02 2256 0.109E-01 0.190E-01
DAV: 6 -0.242915274646E+04 0.25641E-03 -0.42214E-03 2094 0.524E-02 0.734E-02
DAV: 7 -0.242915272273E+04 0.23730E-04 -0.42714E-04 2013 0.245E-02 0.458E-02
DAV: 8 -0.242915270752E+04 0.15210E-04 -0.18763E-04 2022 0.173E-02 0.231E-02
DAV: 9 -0.242915270462E+04 0.28958E-05 -0.39133E-05 1428 0.738E-03
236 F= -.24291527E+04 E0= -.24292344E+04 d E =-.114155E-01
curvature: -15.43 expect dE=-0.674E+00 dE for cont linesearch -0.254E-03
trial: gam= 1.14664 g(F)= 0.437E-01 g(S)= 0.000E+00 ort =-0.473E-02 (trialstep = 0.290E+00)
search vector abs. value= 0.182E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242914342031E+04 0.92872E-02 -0.10313E+01 1704 0.389E+00 0.699E-01
DAV: 2 -0.242916283637E+04 -0.19416E-01 -0.21917E-01 1941 0.513E-01 0.393E-01
DAV: 3 -0.242916169399E+04 0.11424E-02 -0.47170E-03 2058 0.821E-02 0.254E-01
DAV: 4 -0.242916197824E+04 -0.28425E-03 -0.11785E-02 2292 0.904E-02 0.261E-01
DAV: 5 -0.242916122325E+04 0.75499E-03 -0.75854E-03 2337 0.668E-02 0.769E-02
DAV: 6 -0.242916126164E+04 -0.38391E-04 -0.84837E-04 2004 0.289E-02 0.482E-02
DAV: 7 -0.242916124293E+04 0.18706E-04 -0.17291E-04 1995 0.154E-02 0.307E-02
DAV: 8 -0.242916123558E+04 0.73470E-05 -0.68040E-05 1941 0.102E-02
237 F= -.24291612E+04 E0= -.24292434E+04 d E =-.853096E-02
trial-energy change: -0.008531 1 .order -0.008615 -0.011091 -0.006140
step: 0.7887(harm= 0.6498) dis= 0.05869 next Energy= -2429.166084 (dE=-0.134E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911150747E+04 0.49735E-01 -0.30423E+01 1704 0.667E+00 0.120E+00
DAV: 2 -0.242916891348E+04 -0.57406E-01 -0.64768E-01 1959 0.880E-01 0.674E-01
DAV: 3 -0.242916544853E+04 0.34650E-02 -0.12928E-02 2058 0.140E-01 0.432E-01
DAV: 4 -0.242916588686E+04 -0.43833E-03 -0.30597E-02 2265 0.155E-01 0.390E-01
DAV: 5 -0.242916412298E+04 0.17639E-02 -0.17745E-02 2337 0.107E-01 0.123E-01
DAV: 6 -0.242916418829E+04 -0.65310E-04 -0.21319E-03 2004 0.455E-02 0.804E-02
DAV: 7 -0.242916413764E+04 0.50649E-04 -0.50400E-04 2022 0.265E-02 0.504E-02
DAV: 8 -0.242916411887E+04 0.18776E-04 -0.18207E-04 2031 0.165E-02 0.271E-02
DAV: 9 -0.242916411245E+04 0.64195E-05 -0.49221E-05 1590 0.877E-03
238 F= -.24291641E+04 E0= -.24292472E+04 d E =-.114078E-01
curvature: -13.17 expect dE=-0.746E+00 dE for cont linesearch -0.731E-03
ZBRENT: interpolating
opt : 0.6281 next Energy= -2429.164920 (dE=-0.122E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915948441E+04 0.46345E-02 -0.31506E+00 1704 0.215E+00 0.385E-01
DAV: 2 -0.242916532750E+04 -0.58431E-02 -0.66123E-02 1959 0.282E-01 0.216E-01
DAV: 3 -0.242916496834E+04 0.35916E-03 -0.12546E-03 2058 0.440E-02 0.137E-01
DAV: 4 -0.242916495976E+04 0.85715E-05 -0.23840E-03 2157 0.497E-02 0.110E-01
DAV: 5 -0.242916485649E+04 0.10328E-03 -0.20352E-03 2283 0.325E-02 0.525E-02
DAV: 6 -0.242916484338E+04 0.13105E-04 -0.27485E-04 2040 0.144E-02 0.272E-02
DAV: 7 -0.242916483845E+04 0.49297E-05 -0.53160E-05 1617 0.867E-03
239 F= -.24291648E+04 E0= -.24292478E+04 d E =-.121338E-01
curvature: -14.55 expect dE=-0.565E+00 dE for cont linesearch -0.516E-05
trial: gam= 0.66023 g(F)= 0.389E-01 g(S)= 0.000E+00 ort = 0.804E-03 (trialstep = 0.358E+00)
search vector abs. value= 0.834E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916278092E+04 0.20625E-02 -0.70923E+00 1704 0.323E+00 0.609E-01
DAV: 2 -0.242917612789E+04 -0.13347E-01 -0.15392E-01 1968 0.431E-01 0.343E-01
DAV: 3 -0.242917538176E+04 0.74613E-03 -0.75084E-03 2184 0.840E-02 0.267E-01
DAV: 4 -0.242917531806E+04 0.63703E-04 -0.12851E-02 2481 0.729E-02 0.245E-01
DAV: 5 -0.242917474554E+04 0.57251E-03 -0.46605E-03 2148 0.674E-02 0.768E-02
DAV: 6 -0.242917475204E+04 -0.64990E-05 -0.11373E-03 2013 0.341E-02 0.443E-02
DAV: 7 -0.242917473457E+04 0.17472E-04 -0.15345E-04 2022 0.159E-02 0.281E-02
DAV: 8 -0.242917472788E+04 0.66870E-05 -0.68884E-05 2022 0.105E-02
240 F= -.24291747E+04 E0= -.24292570E+04 d E =-.988943E-02
trial-energy change: -0.009889 1 .order -0.010022 -0.014087 -0.005956
step: 0.6794(harm= 0.6197) dis= 0.03417 next Energy= -2429.177311 (dE=-0.125E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916674868E+04 0.79859E-02 -0.57393E+00 1704 0.290E+00 0.553E-01
DAV: 2 -0.242917770952E+04 -0.10961E-01 -0.12553E-01 1968 0.390E-01 0.308E-01
DAV: 3 -0.242917712571E+04 0.58381E-03 -0.60389E-03 2184 0.759E-02 0.239E-01
DAV: 4 -0.242917709433E+04 0.31382E-04 -0.10306E-02 2472 0.660E-02 0.222E-01
DAV: 5 -0.242917662599E+04 0.46833E-03 -0.38607E-03 2175 0.612E-02 0.704E-02
DAV: 6 -0.242917662372E+04 0.22711E-05 -0.93951E-04 2022 0.312E-02 0.394E-02
DAV: 7 -0.242917660776E+04 0.15960E-04 -0.12799E-04 2031 0.150E-02 0.254E-02
DAV: 8 -0.242917659960E+04 0.81596E-05 -0.57907E-05 2040 0.101E-02
241 F= -.24291766E+04 E0= -.24292579E+04 d E =-.117612E-01
curvature: -6.22 expect dE=-0.201E+00 dE for cont linesearch -0.131E-03
trial: gam= 1.00086 g(F)= 0.323E-01 g(S)= 0.000E+00 ort =-0.419E-02 (trialstep = 0.410E+00)
search vector abs. value= 0.859E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916767515E+04 0.89326E-02 -0.94774E+00 1704 0.373E+00 0.695E-01
DAV: 2 -0.242918583791E+04 -0.18163E-01 -0.20582E-01 1977 0.498E-01 0.397E-01
DAV: 3 -0.242918515561E+04 0.68230E-03 -0.11508E-02 2175 0.992E-02 0.338E-01
DAV: 4 -0.242918475625E+04 0.39936E-03 -0.16641E-02 2400 0.836E-02 0.265E-01
DAV: 5 -0.242918420179E+04 0.55446E-03 -0.49001E-03 2031 0.766E-02 0.754E-02
DAV: 6 -0.242918423343E+04 -0.31644E-04 -0.11525E-03 2004 0.358E-02 0.501E-02
DAV: 7 -0.242918420992E+04 0.23508E-04 -0.14842E-04 1986 0.165E-02 0.305E-02
DAV: 8 -0.242918420638E+04 0.35433E-05 -0.83195E-05 2022 0.113E-02
242 F= -.24291842E+04 E0= -.24292660E+04 d E =-.760678E-02
trial-energy change: -0.007607 1 .order -0.007750 -0.011521 -0.003980
step: 0.6759(harm= 0.6257) dis= 0.03329 next Energy= -2429.185461 (dE=-0.886E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242917803300E+04 0.61769E-02 -0.40039E+00 1704 0.243E+00 0.453E-01
DAV: 2 -0.242918573934E+04 -0.77063E-02 -0.87025E-02 1977 0.324E-01 0.258E-01
DAV: 3 -0.242918546762E+04 0.27172E-03 -0.48926E-03 2184 0.649E-02 0.219E-01
DAV: 4 -0.242918528944E+04 0.17818E-03 -0.65679E-03 2409 0.548E-02 0.173E-01
DAV: 5 -0.242918506257E+04 0.22686E-03 -0.21673E-03 2058 0.504E-02 0.475E-02
DAV: 6 -0.242918507453E+04 -0.11957E-04 -0.49063E-04 2004 0.236E-02 0.320E-02
DAV: 7 -0.242918506429E+04 0.10245E-04 -0.64099E-05 1941 0.110E-02 0.197E-02
DAV: 8 -0.242918506241E+04 0.18743E-05 -0.33878E-05 1572 0.741E-03
243 F= -.24291851E+04 E0= -.24292672E+04 d E =-.846281E-02
curvature: -9.04 expect dE=-0.251E+00 dE for cont linesearch -0.773E-04
trial: gam= 0.63988 g(F)= 0.278E-01 g(S)= 0.000E+00 ort =-0.271E-02 (trialstep = 0.463E+00)
search vector abs. value= 0.376E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918264148E+04 0.24228E-02 -0.52672E+00 1704 0.278E+00 0.551E-01
DAV: 2 -0.242919293504E+04 -0.10294E-01 -0.11922E-01 2013 0.381E-01 0.299E-01
DAV: 3 -0.242919221731E+04 0.71773E-03 -0.33069E-03 2076 0.707E-02 0.191E-01
DAV: 4 -0.242919214555E+04 0.71761E-04 -0.45625E-03 2085 0.681E-02 0.125E-01
DAV: 5 -0.242919193430E+04 0.21125E-03 -0.21481E-03 2058 0.468E-02 0.446E-02
DAV: 6 -0.242919192959E+04 0.47067E-05 -0.29594E-04 1995 0.205E-02 0.361E-02
DAV: 7 -0.242919192040E+04 0.91910E-05 -0.11683E-04 2022 0.130E-02 0.216E-02
DAV: 8 -0.242919191708E+04 0.33261E-05 -0.36827E-05 1311 0.623E-03
244 F= -.24291919E+04 E0= -.24292746E+04 d E =-.685466E-02
trial-energy change: -0.006855 1 .order -0.006857 -0.012055 -0.001660
step: 0.5367(harm= 0.5367) dis= 0.01617 next Energy= -2429.192052 (dE=-0.699E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919181566E+04 0.10475E-03 -0.13470E-01 1716 0.445E-01 0.905E-02
DAV: 2 -0.242919208822E+04 -0.27256E-03 -0.31552E-03 2031 0.618E-02 0.512E-02
DAV: 3 -0.242919207973E+04 0.84896E-05 -0.28752E-04 2220 0.152E-02 0.460E-02
DAV: 4 -0.242919206471E+04 0.15021E-04 -0.24316E-04 1716 0.115E-02 0.311E-02
DAV: 5 -0.242919206022E+04 0.44877E-05 -0.99003E-05 1896 0.104E-02
245 F= -.24291921E+04 E0= -.24292748E+04 d E =-.699781E-02
curvature: -3.88 expect dE=-0.624E-01 dE for cont linesearch -0.445E-09
trial: gam= 0.52273 g(F)= 0.161E-01 g(S)= 0.000E+00 ort = 0.657E-05 (trialstep = 0.478E+00)
search vector abs. value= 0.119E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919384678E+04 -0.17821E-02 -0.18123E+00 1704 0.164E+00 0.355E-01
DAV: 2 -0.242919751902E+04 -0.36722E-02 -0.43001E-02 2013 0.230E-01 0.194E-01
DAV: 3 -0.242919742013E+04 0.98886E-04 -0.43078E-03 2274 0.591E-02 0.181E-01
DAV: 4 -0.242919713306E+04 0.28707E-03 -0.30603E-03 2310 0.437E-02 0.108E-01
DAV: 5 -0.242919707467E+04 0.58387E-04 -0.11682E-03 2031 0.366E-02 0.403E-02
DAV: 6 -0.242919706622E+04 0.84466E-05 -0.32035E-04 2067 0.187E-02 0.263E-02
DAV: 7 -0.242919705767E+04 0.85539E-05 -0.60733E-05 1914 0.103E-02
246 F= -.24291971E+04 E0= -.24292789E+04 d E =-.499745E-02
trial-energy change: -0.004997 1 .order -0.004966 -0.007693 -0.002240
step: 0.6738(harm= 0.6738) dis= 0.01326 next Energy= -2429.197487 (dE=-0.543E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919694399E+04 0.12223E-03 -0.30611E-01 1716 0.673E-01 0.148E-01
DAV: 2 -0.242919757863E+04 -0.63464E-03 -0.73939E-03 2022 0.955E-02 0.799E-02
DAV: 3 -0.242919755777E+04 0.20856E-04 -0.68928E-04 2238 0.249E-02 0.746E-02
DAV: 4 -0.242919750922E+04 0.48553E-04 -0.54920E-04 2283 0.185E-02 0.455E-02
DAV: 5 -0.242919749271E+04 0.16511E-04 -0.20278E-04 2040 0.161E-02 0.178E-02
DAV: 6 -0.242919748976E+04 0.29469E-05 -0.61222E-05 1644 0.866E-03
247 F= -.24291975E+04 E0= -.24292787E+04 d E =-.542954E-02
curvature: -2.49 expect dE=-0.323E-01 dE for cont linesearch -0.950E-06
trial: gam= 0.84919 g(F)= 0.130E-01 g(S)= 0.000E+00 ort =-0.213E-03 (trialstep = 0.517E+00)
search vector abs. value= 0.984E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919805187E+04 -0.55916E-03 -0.19973E+00 1704 0.171E+00 0.359E-01
DAV: 2 -0.242920208129E+04 -0.40294E-02 -0.47664E-02 2040 0.240E-01 0.197E-01
DAV: 3 -0.242920189852E+04 0.18277E-03 -0.42227E-03 2238 0.591E-02 0.168E-01
DAV: 4 -0.242920167553E+04 0.22299E-03 -0.30014E-03 2292 0.434E-02 0.114E-01
DAV: 5 -0.242920163808E+04 0.37447E-04 -0.16758E-03 2103 0.380E-02 0.652E-02
DAV: 6 -0.242920159227E+04 0.45817E-04 -0.65339E-04 2094 0.217E-02 0.258E-02
DAV: 7 -0.242920158829E+04 0.39784E-05 -0.74195E-05 1887 0.101E-02
248 F= -.24292016E+04 E0= -.24292832E+04 d E =-.409853E-02
trial-energy change: -0.004099 1 .order -0.004079 -0.006618 -0.001540
step: 0.6736(harm= 0.6736) dis= 0.00869 next Energy= -2429.201803 (dE=-0.431E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920147882E+04 0.11344E-03 -0.18406E-01 1716 0.520E-01 0.112E-01
DAV: 2 -0.242920186967E+04 -0.39085E-03 -0.45347E-03 2040 0.738E-02 0.602E-02
DAV: 3 -0.242920185376E+04 0.15912E-04 -0.40806E-04 2229 0.180E-02 0.515E-02
DAV: 4 -0.242920183426E+04 0.19500E-04 -0.31072E-04 1896 0.133E-02 0.353E-02
DAV: 5 -0.242920183215E+04 0.21021E-05 -0.15414E-04 1977 0.124E-02 0.213E-02
DAV: 6 -0.242920182630E+04 0.58537E-05 -0.59046E-05 1473 0.706E-03
249 F= -.24292018E+04 E0= -.24292836E+04 d E =-.433654E-02
curvature: -2.59 expect dE=-0.274E-01 dE for cont linesearch -0.115E-07
trial: gam= 0.78818 g(F)= 0.106E-01 g(S)= 0.000E+00 ort = 0.209E-04 (trialstep = 0.548E+00)
search vector abs. value= 0.717E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920287932E+04 -0.10472E-02 -0.16569E+00 1704 0.156E+00 0.318E-01
DAV: 2 -0.242920618068E+04 -0.33014E-02 -0.38980E-02 2013 0.217E-01 0.166E-01
DAV: 3 -0.242920597787E+04 0.20281E-03 -0.17960E-03 2103 0.445E-02 0.119E-01
DAV: 4 -0.242920592865E+04 0.49226E-04 -0.20510E-03 2292 0.354E-02 0.102E-01
DAV: 5 -0.242920586286E+04 0.65784E-04 -0.14285E-03 2220 0.331E-02 0.588E-02
DAV: 6 -0.242920583110E+04 0.31759E-04 -0.34720E-04 2076 0.187E-02 0.247E-02
DAV: 7 -0.242920582678E+04 0.43186E-05 -0.50225E-05 1761 0.920E-03
250 F= -.24292058E+04 E0= -.24292883E+04 d E =-.400048E-02
trial-energy change: -0.004000 1 .order -0.004009 -0.005814 -0.002203
step: 0.8826(harm= 0.8826) dis= 0.01141 next Energy= -2429.206507 (dE=-0.468E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920535904E+04 0.47206E-03 -0.61675E-01 1704 0.949E-01 0.196E-01
DAV: 2 -0.242920661417E+04 -0.12551E-02 -0.14671E-02 2013 0.133E-01 0.101E-01
DAV: 3 -0.242920653908E+04 0.75091E-04 -0.63486E-04 2112 0.271E-02 0.718E-02
DAV: 4 -0.242920652225E+04 0.16831E-04 -0.75522E-04 2301 0.218E-02 0.620E-02
DAV: 5 -0.242920649659E+04 0.25661E-04 -0.52587E-04 2193 0.200E-02 0.350E-02
DAV: 6 -0.242920648550E+04 0.11085E-04 -0.12275E-04 1842 0.111E-02 0.153E-02
DAV: 7 -0.242920648340E+04 0.21013E-05 -0.17542E-05 1194 0.584E-03
251 F= -.24292065E+04 E0= -.24292894E+04 d E =-.465710E-02
curvature: -2.98 expect dE=-0.421E-01 dE for cont linesearch -0.114E-07
trial: gam= 1.35141 g(F)= 0.141E-01 g(S)= 0.000E+00 ort =-0.166E-04 (trialstep = 0.304E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920792084E+04 -0.14353E-02 -0.10616E+00 1704 0.124E+00 0.249E-01
DAV: 2 -0.242921011500E+04 -0.21942E-02 -0.25351E-02 2022 0.173E-01 0.135E-01
DAV: 3 -0.242921000390E+04 0.11110E-03 -0.17075E-03 2220 0.372E-02 0.107E-01
DAV: 4 -0.242920993999E+04 0.63904E-04 -0.15922E-03 2310 0.279E-02 0.812E-02
DAV: 5 -0.242920992281E+04 0.17189E-04 -0.78089E-04 2148 0.275E-02 0.513E-02
DAV: 6 -0.242920989046E+04 0.32343E-04 -0.24587E-04 2094 0.157E-02 0.176E-02
DAV: 7 -0.242920988880E+04 0.16580E-05 -0.27559E-05 1545 0.724E-03
252 F= -.24292099E+04 E0= -.24292925E+04 d E =-.340541E-02
trial-energy change: -0.003405 1 .order -0.003393 -0.004284 -0.002501
step: 0.7311(harm= 0.7311) dis= 0.01256 next Energy= -2429.211632 (dE=-0.515E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920778390E+04 0.21066E-02 -0.20909E+00 1704 0.175E+00 0.350E-01
DAV: 2 -0.242921210051E+04 -0.43166E-02 -0.49915E-02 2022 0.243E-01 0.189E-01
DAV: 3 -0.242921188232E+04 0.21818E-03 -0.33971E-03 2229 0.524E-02 0.153E-01
DAV: 4 -0.242921175678E+04 0.12555E-03 -0.33349E-03 2310 0.394E-02 0.116E-01
DAV: 5 -0.242921170489E+04 0.51890E-04 -0.14616E-03 2166 0.395E-02 0.694E-02
DAV: 6 -0.242921164527E+04 0.59617E-04 -0.46211E-04 2094 0.223E-02 0.250E-02
DAV: 7 -0.242921164038E+04 0.48868E-05 -0.58284E-05 1905 0.106E-02
253 F= -.24292116E+04 E0= -.24292935E+04 d E =-.515698E-02
curvature: -3.77 expect dE=-0.453E-01 dE for cont linesearch -0.106E-06
trial: gam= 0.81963 g(F)= 0.120E-01 g(S)= 0.000E+00 ort = 0.638E-04 (trialstep = 0.390E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921254377E+04 -0.89850E-03 -0.13412E+00 1704 0.140E+00 0.280E-01
DAV: 2 -0.242921532762E+04 -0.27839E-02 -0.31839E-02 1995 0.195E-01 0.147E-01
DAV: 3 -0.242921518037E+04 0.14725E-03 -0.11304E-03 2148 0.391E-02 0.114E-01
DAV: 4 -0.242921514559E+04 0.34779E-04 -0.16039E-03 2364 0.333E-02 0.101E-01
DAV: 5 -0.242921505871E+04 0.86882E-04 -0.10634E-03 2175 0.312E-02 0.383E-02
DAV: 6 -0.242921505306E+04 0.56522E-05 -0.24833E-04 2040 0.148E-02 0.219E-02
DAV: 7 -0.242921504846E+04 0.45992E-05 -0.31888E-05 1536 0.777E-03
254 F= -.24292150E+04 E0= -.24292969E+04 d E =-.340808E-02
trial-energy change: -0.003408 1 .order -0.003424 -0.004703 -0.002144
step: 0.7159(harm= 0.7159) dis= 0.01074 next Energy= -2429.215962 (dE=-0.432E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921418093E+04 0.87213E-03 -0.94100E-01 1704 0.117E+00 0.235E-01
DAV: 2 -0.242921613728E+04 -0.19563E-02 -0.22362E-02 1995 0.164E-01 0.123E-01
DAV: 3 -0.242921603248E+04 0.10480E-03 -0.75396E-04 2148 0.325E-02 0.939E-02
DAV: 4 -0.242921601243E+04 0.20043E-04 -0.10876E-03 2382 0.280E-02 0.855E-02
DAV: 5 -0.242921594984E+04 0.62590E-04 -0.77209E-04 2184 0.264E-02 0.339E-02
DAV: 6 -0.242921594430E+04 0.55399E-05 -0.18754E-04 2031 0.127E-02 0.187E-02
DAV: 7 -0.242921594078E+04 0.35191E-05 -0.21956E-05 1311 0.663E-03
255 F= -.24292159E+04 E0= -.24292979E+04 d E =-.430040E-02
curvature: -3.25 expect dE=-0.372E-01 dE for cont linesearch -0.770E-07
trial: gam= 0.94780 g(F)= 0.115E-01 g(S)= 0.000E+00 ort = 0.510E-04 (trialstep = 0.453E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921657708E+04 -0.63278E-03 -0.17621E+00 1704 0.160E+00 0.313E-01
DAV: 2 -0.242922008288E+04 -0.35058E-02 -0.40399E-02 1977 0.220E-01 0.165E-01
DAV: 3 -0.242921985259E+04 0.23029E-03 -0.96828E-04 2103 0.401E-02 0.108E-01
DAV: 4 -0.242921983544E+04 0.17156E-04 -0.12039E-03 2130 0.374E-02 0.849E-02
DAV: 5 -0.242921974286E+04 0.92574E-04 -0.66538E-04 2058 0.287E-02 0.270E-02
DAV: 6 -0.242921974312E+04 -0.25661E-06 -0.11459E-04 2004 0.129E-02 0.245E-02
DAV: 7 -0.242921973885E+04 0.42702E-05 -0.44399E-05 1320 0.724E-03
256 F= -.24292197E+04 E0= -.24293023E+04 d E =-.379807E-02
trial-energy change: -0.003798 1 .order -0.003799 -0.005211 -0.002386
step: 0.8357(harm= 0.8357) dis= 0.01273 next Energy= -2429.220747 (dE=-0.481E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921848167E+04 0.12615E-02 -0.12563E+00 1704 0.135E+00 0.267E-01
DAV: 2 -0.242922099745E+04 -0.25158E-02 -0.28966E-02 1977 0.186E-01 0.139E-01
DAV: 3 -0.242922083806E+04 0.15939E-03 -0.83827E-04 2103 0.345E-02 0.940E-02
DAV: 4 -0.242922084226E+04 -0.41976E-05 -0.14948E-03 2283 0.319E-02 0.924E-02
DAV: 5 -0.242922077069E+04 0.71568E-04 -0.11686E-03 2274 0.268E-02 0.443E-02
DAV: 6 -0.242922075706E+04 0.13631E-04 -0.17987E-04 1995 0.132E-02 0.222E-02
DAV: 7 -0.242922075276E+04 0.42986E-05 -0.29817E-05 1482 0.762E-03
257 F= -.24292208E+04 E0= -.24293037E+04 d E =-.481198E-02
curvature: -4.00 expect dE=-0.536E-01 dE for cont linesearch -0.483E-07
trial: gam= 1.17433 g(F)= 0.134E-01 g(S)= 0.000E+00 ort = 0.364E-04 (trialstep = 0.353E+00)
search vector abs. value= 0.165E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922126456E+04 -0.50750E-03 -0.16774E+00 1704 0.156E+00 0.304E-01
DAV: 2 -0.242922465123E+04 -0.33867E-02 -0.38807E-02 1977 0.215E-01 0.164E-01
DAV: 3 -0.242922446757E+04 0.18366E-03 -0.17621E-03 2130 0.424E-02 0.126E-01
DAV: 4 -0.242922441846E+04 0.49105E-04 -0.21980E-03 2355 0.373E-02 0.114E-01
DAV: 5 -0.242922431604E+04 0.10242E-03 -0.13282E-03 2148 0.351E-02 0.449E-02
DAV: 6 -0.242922430316E+04 0.12878E-04 -0.29731E-04 2004 0.170E-02 0.243E-02
DAV: 7 -0.242922429756E+04 0.56001E-05 -0.41547E-05 1716 0.864E-03
258 F= -.24292243E+04 E0= -.24293068E+04 d E =-.354480E-02
trial-energy change: -0.003545 1 .order -0.003538 -0.004749 -0.002327
step: 0.6914(harm= 0.6914) dis= 0.01089 next Energy= -2429.225408 (dE=-0.466E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922259958E+04 0.17036E-02 -0.15476E+00 1704 0.150E+00 0.294E-01
DAV: 2 -0.242922573825E+04 -0.31387E-02 -0.35971E-02 1986 0.207E-01 0.159E-01
DAV: 3 -0.242922556786E+04 0.17040E-03 -0.16882E-03 2121 0.416E-02 0.122E-01
DAV: 4 -0.242922551193E+04 0.55923E-04 -0.20216E-03 2337 0.362E-02 0.107E-01
DAV: 5 -0.242922542232E+04 0.89615E-04 -0.12252E-03 2148 0.345E-02 0.464E-02
DAV: 6 -0.242922540411E+04 0.18209E-04 -0.30338E-04 2040 0.171E-02 0.238E-02
DAV: 7 -0.242922539821E+04 0.58948E-05 -0.41297E-05 1770 0.884E-03
259 F= -.24292254E+04 E0= -.24293073E+04 d E =-.464545E-02
curvature: -4.24 expect dE=-0.494E-01 dE for cont linesearch -0.210E-07
trial: gam= 0.85693 g(F)= 0.117E-01 g(S)= 0.000E+00 ort = 0.286E-04 (trialstep = 0.420E+00)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922568369E+04 -0.27958E-03 -0.18846E+00 1704 0.166E+00 0.317E-01
DAV: 2 -0.242922940861E+04 -0.37249E-02 -0.42512E-02 1950 0.225E-01 0.168E-01
DAV: 3 -0.242922915696E+04 0.25164E-03 -0.78336E-04 2085 0.372E-02 0.108E-01
DAV: 4 -0.242922919103E+04 -0.34067E-04 -0.13140E-03 2175 0.425E-02 0.105E-01
DAV: 5 -0.242922906600E+04 0.12503E-03 -0.11341E-03 2265 0.304E-02 0.447E-02
DAV: 6 -0.242922905569E+04 0.10309E-04 -0.23470E-04 2031 0.133E-02 0.254E-02
DAV: 7 -0.242922905031E+04 0.53833E-05 -0.42378E-05 1581 0.829E-03
260 F= -.24292291E+04 E0= -.24293108E+04 d E =-.365210E-02
trial-energy change: -0.003652 1 .order -0.003657 -0.004909 -0.002405
step: 0.8240(harm= 0.8240) dis= 0.01339 next Energy= -2429.230210 (dE=-0.481E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922709679E+04 0.19589E-02 -0.17375E+00 1704 0.159E+00 0.306E-01
DAV: 2 -0.242923053476E+04 -0.34380E-02 -0.39263E-02 1950 0.216E-01 0.161E-01
DAV: 3 -0.242923029923E+04 0.23553E-03 -0.72154E-04 2094 0.361E-02 0.103E-01
DAV: 4 -0.242923031920E+04 -0.19973E-04 -0.11932E-03 2166 0.412E-02 0.962E-02
DAV: 5 -0.242923021207E+04 0.10713E-03 -0.97688E-04 2274 0.287E-02 0.424E-02
DAV: 6 -0.242923020176E+04 0.10314E-04 -0.20356E-04 2031 0.126E-02 0.245E-02
DAV: 7 -0.242923019614E+04 0.56128E-05 -0.39951E-05 1572 0.811E-03
261 F= -.24292302E+04 E0= -.24293119E+04 d E =-.479793E-02
curvature: -4.69 expect dE=-0.613E-01 dE for cont linesearch -0.142E-09
trial: gam= 1.12241 g(F)= 0.131E-01 g(S)= 0.000E+00 ort = 0.201E-05 (trialstep = 0.369E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923032583E+04 -0.12407E-03 -0.20369E+00 1704 0.172E+00 0.326E-01
DAV: 2 -0.242923428436E+04 -0.39585E-02 -0.45928E-02 1959 0.234E-01 0.179E-01
DAV: 3 -0.242923401512E+04 0.26925E-03 -0.15757E-03 2103 0.449E-02 0.122E-01
DAV: 4 -0.242923392712E+04 0.88000E-04 -0.13451E-03 2121 0.373E-02 0.876E-02
DAV: 5 -0.242923383988E+04 0.87236E-04 -0.70530E-04 2040 0.323E-02 0.269E-02
DAV: 6 -0.242923384200E+04 -0.21202E-05 -0.15678E-04 1968 0.143E-02 0.251E-02
DAV: 7 -0.242923383638E+04 0.56260E-05 -0.49150E-05 1356 0.769E-03
262 F= -.24292338E+04 E0= -.24293161E+04 d E =-.364023E-02
trial-energy change: -0.003640 1 .order -0.003622 -0.004819 -0.002425
step: 0.7429(harm= 0.7429) dis= 0.01094 next Energy= -2429.235047 (dE=-0.485E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923147075E+04 0.23713E-02 -0.20907E+00 1704 0.175E+00 0.331E-01
DAV: 2 -0.242923553520E+04 -0.40645E-02 -0.47164E-02 1968 0.237E-01 0.181E-01
DAV: 3 -0.242923525781E+04 0.27739E-03 -0.16407E-03 2103 0.455E-02 0.124E-01
DAV: 4 -0.242923516971E+04 0.88099E-04 -0.15039E-03 2121 0.382E-02 0.894E-02
DAV: 5 -0.242923507564E+04 0.94073E-04 -0.83824E-04 2040 0.330E-02 0.277E-02
DAV: 6 -0.242923507780E+04 -0.21644E-05 -0.17116E-04 2004 0.149E-02 0.262E-02
DAV: 7 -0.242923507128E+04 0.65190E-05 -0.49081E-05 1437 0.787E-03
263 F= -.24292351E+04 E0= -.24293180E+04 d E =-.487514E-02
curvature: -5.14 expect dE=-0.641E-01 dE for cont linesearch -0.441E-10
trial: gam= 0.94832 g(F)= 0.125E-01 g(S)= 0.000E+00 ort =-0.124E-05 (trialstep = 0.444E+00)
search vector abs. value= 0.175E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923395206E+04 0.11257E-02 -0.29251E+00 1704 0.207E+00 0.393E-01
DAV: 2 -0.242923966272E+04 -0.57107E-02 -0.65722E-02 1959 0.281E-01 0.214E-01
DAV: 3 -0.242923932249E+04 0.34023E-03 -0.21859E-03 2103 0.547E-02 0.157E-01
DAV: 4 -0.242923923999E+04 0.82494E-04 -0.25071E-03 2346 0.477E-02 0.143E-01
DAV: 5 -0.242923911193E+04 0.12806E-03 -0.28222E-03 2211 0.457E-02 0.817E-02
DAV: 6 -0.242923904772E+04 0.64211E-04 -0.78648E-04 2085 0.238E-02 0.313E-02
DAV: 7 -0.242923904347E+04 0.42557E-05 -0.82220E-05 1950 0.114E-02
264 F= -.24292390E+04 E0= -.24293217E+04 d E =-.397218E-02
trial-energy change: -0.003972 1 .order -0.003957 -0.005539 -0.002374
step: 0.7766(harm= 0.7766) dis= 0.01040 next Energy= -2429.239918 (dE=-0.485E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923696349E+04 0.20842E-02 -0.16457E+00 1704 0.155E+00 0.297E-01
DAV: 2 -0.242924020598E+04 -0.32425E-02 -0.37223E-02 1959 0.212E-01 0.160E-01
DAV: 3 -0.242924000850E+04 0.19748E-03 -0.11186E-03 2103 0.405E-02 0.114E-01
DAV: 4 -0.242923997871E+04 0.29787E-04 -0.13649E-03 2328 0.361E-02 0.106E-01
DAV: 5 -0.242923990215E+04 0.76565E-04 -0.15266E-03 2229 0.342E-02 0.619E-02
DAV: 6 -0.242923986489E+04 0.37260E-04 -0.45280E-04 2085 0.179E-02 0.240E-02
DAV: 7 -0.242923986184E+04 0.30498E-05 -0.47368E-05 1752 0.878E-03
265 F= -.24292399E+04 E0= -.24293222E+04 d E =-.479055E-02
curvature: -5.44 expect dE=-0.759E-01 dE for cont linesearch -0.313E-05
trial: gam= 1.16623 g(F)= 0.140E-01 g(S)= 0.000E+00 ort =-0.317E-03 (trialstep = 0.355E+00)
search vector abs. value= 0.251E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923897565E+04 0.88923E-03 -0.26290E+00 1704 0.196E+00 0.360E-01
DAV: 2 -0.242924406263E+04 -0.50870E-02 -0.58268E-02 1941 0.263E-01 0.197E-01
DAV: 3 -0.242924373446E+04 0.32818E-03 -0.12275E-03 2085 0.442E-02 0.129E-01
DAV: 4 -0.242924376205E+04 -0.27591E-04 -0.23462E-03 2202 0.481E-02 0.121E-01
DAV: 5 -0.242924359795E+04 0.16410E-03 -0.19848E-03 2175 0.386E-02 0.547E-02
DAV: 6 -0.242924358252E+04 0.15428E-04 -0.32503E-04 2004 0.171E-02 0.318E-02
DAV: 7 -0.242924357412E+04 0.83976E-05 -0.52684E-05 1743 0.909E-03
266 F= -.24292436E+04 E0= -.24293259E+04 d E =-.371228E-02
trial-energy change: -0.003712 1 .order -0.003712 -0.004828 -0.002597
step: 0.7693(harm= 0.7693) dis= 0.01226 next Energy= -2429.245085 (dE=-0.522E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923883950E+04 0.47430E-02 -0.35618E+00 1704 0.228E+00 0.421E-01
DAV: 2 -0.242924574391E+04 -0.69044E-02 -0.79146E-02 1950 0.307E-01 0.229E-01
DAV: 3 -0.242924529400E+04 0.44990E-03 -0.15677E-03 2085 0.512E-02 0.148E-01
DAV: 4 -0.242924531197E+04 -0.17964E-04 -0.29856E-03 2148 0.571E-02 0.131E-01
DAV: 5 -0.242924510845E+04 0.20352E-03 -0.25304E-03 2157 0.431E-02 0.598E-02
DAV: 6 -0.242924508942E+04 0.19027E-04 -0.38327E-04 2022 0.188E-02 0.380E-02
DAV: 7 -0.242924507691E+04 0.12508E-04 -0.72229E-05 1878 0.104E-02 0.240E-02
DAV: 8 -0.242924507079E+04 0.61198E-05 -0.39524E-05 1788 0.859E-03
267 F= -.24292451E+04 E0= -.24293275E+04 d E =-.520896E-02
curvature: -7.11 expect dE=-0.104E+00 dE for cont linesearch -0.127E-05
trial: gam= 0.95439 g(F)= 0.146E-01 g(S)= 0.000E+00 ort = 0.212E-03 (trialstep = 0.438E+00)
search vector abs. value= 0.244E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924257248E+04 0.25044E-02 -0.39736E+00 1704 0.240E+00 0.444E-01
DAV: 2 -0.242925024471E+04 -0.76722E-02 -0.87854E-02 1959 0.324E-01 0.242E-01
DAV: 3 -0.242924972564E+04 0.51907E-03 -0.19398E-03 2103 0.554E-02 0.166E-01
DAV: 4 -0.242924987713E+04 -0.15149E-03 -0.49654E-03 2364 0.598E-02 0.194E-01
DAV: 5 -0.242924941848E+04 0.45865E-03 -0.31841E-03 2238 0.511E-02 0.432E-02
DAV: 6 -0.242924945066E+04 -0.32179E-04 -0.39433E-04 1986 0.210E-02 0.355E-02
DAV: 7 -0.242924944084E+04 0.98202E-05 -0.67674E-05 1914 0.104E-02
268 F= -.24292494E+04 E0= -.24293323E+04 d E =-.437005E-02
trial-energy change: -0.004370 1 .order -0.004420 -0.006507 -0.002333
step: 0.7154(harm= 0.6832) dis= 0.01113 next Energy= -2429.250166 (dE=-0.510E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924732773E+04 0.21229E-02 -0.15905E+00 1704 0.152E+00 0.286E-01
DAV: 2 -0.242925043656E+04 -0.31088E-02 -0.35525E-02 1968 0.206E-01 0.153E-01
DAV: 3 -0.242925023178E+04 0.20478E-03 -0.71680E-04 2103 0.355E-02 0.102E-01
DAV: 4 -0.242925027475E+04 -0.42964E-04 -0.13841E-03 2274 0.381E-02 0.110E-01
DAV: 5 -0.242925013268E+04 0.14207E-03 -0.12564E-03 2220 0.322E-02 0.425E-02
DAV: 6 -0.242925012864E+04 0.40423E-05 -0.26875E-04 2022 0.140E-02 0.248E-02
DAV: 7 -0.242925012332E+04 0.53190E-05 -0.29902E-05 1419 0.708E-03
269 F= -.24292501E+04 E0= -.24293333E+04 d E =-.505252E-02
curvature: -5.51 expect dE=-0.801E-01 dE for cont linesearch -0.407E-05
trial: gam= 1.02670 g(F)= 0.145E-01 g(S)= 0.000E+00 ort =-0.425E-03 (trialstep = 0.445E+00)
search vector abs. value= 0.271E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924710750E+04 0.30211E-02 -0.44381E+00 1704 0.254E+00 0.464E-01
DAV: 2 -0.242925553084E+04 -0.84233E-02 -0.96866E-02 1932 0.339E-01 0.258E-01
DAV: 3 -0.242925503260E+04 0.49825E-03 -0.34573E-03 2130 0.612E-02 0.187E-01
DAV: 4 -0.242925503027E+04 0.23249E-05 -0.54677E-03 2418 0.576E-02 0.196E-01
DAV: 5 -0.242925470793E+04 0.32235E-03 -0.40497E-03 2247 0.544E-02 0.770E-02
DAV: 6 -0.242925467011E+04 0.37819E-04 -0.70188E-04 2013 0.269E-02 0.376E-02
DAV: 7 -0.242925465836E+04 0.11751E-04 -0.97928E-05 1995 0.129E-02 0.243E-02
DAV: 8 -0.242925465292E+04 0.54336E-05 -0.51366E-05 1923 0.954E-03
270 F= -.24292547E+04 E0= -.24293371E+04 d E =-.452961E-02
trial-energy change: -0.004530 1 .order -0.004600 -0.006266 -0.002935
step: 0.9927(harm= 0.8367) dis= 0.01722 next Energy= -2429.256329 (dE=-0.621E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924402443E+04 0.10634E-01 -0.67375E+00 1704 0.313E+00 0.571E-01
DAV: 2 -0.242925676661E+04 -0.12742E-01 -0.14664E-01 1932 0.418E-01 0.318E-01
DAV: 3 -0.242925597685E+04 0.78975E-03 -0.50489E-03 2121 0.751E-02 0.226E-01
DAV: 4 -0.242925597570E+04 0.11530E-05 -0.81031E-03 2391 0.711E-02 0.239E-01
DAV: 5 -0.242925550009E+04 0.47561E-03 -0.64514E-03 2247 0.665E-02 0.101E-01
DAV: 6 -0.242925542168E+04 0.78415E-04 -0.11383E-03 2013 0.339E-02 0.462E-02
DAV: 7 -0.242925540402E+04 0.17658E-04 -0.16011E-04 2022 0.164E-02 0.298E-02
DAV: 8 -0.242925539310E+04 0.10922E-04 -0.76287E-05 2040 0.122E-02 0.148E-02
DAV: 9 -0.242925538761E+04 0.54842E-05 -0.18902E-05 1338 0.695E-03
271 F= -.24292554E+04 E0= -.24293365E+04 d E =-.526430E-02
curvature: -6.76 expect dE=-0.162E+00 dE for cont linesearch -0.313E-03
ZBRENT: interpolating
opt : 0.8015 next Energy= -2429.255726 (dE=-0.560E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925437313E+04 0.10200E-02 -0.81974E-01 1704 0.109E+00 0.198E-01
DAV: 2 -0.242925589774E+04 -0.15246E-02 -0.17712E-02 1932 0.145E-01 0.112E-01
DAV: 3 -0.242925580728E+04 0.90457E-04 -0.74033E-04 2157 0.268E-02 0.836E-02
DAV: 4 -0.242925579567E+04 0.11609E-04 -0.11021E-03 2391 0.238E-02 0.801E-02
DAV: 5 -0.242925573655E+04 0.59116E-04 -0.59703E-04 2184 0.229E-02 0.270E-02
DAV: 6 -0.242925573390E+04 0.26498E-05 -0.11224E-04 2004 0.112E-02 0.151E-02
DAV: 7 -0.242925573175E+04 0.21567E-05 -0.12478E-05 1014 0.503E-03
272 F= -.24292557E+04 E0= -.24293369E+04 d E =-.560843E-02
curvature: -7.31 expect dE=-0.115E+00 dE for cont linesearch -0.165E-06
trial: gam= 1.02544 g(F)= 0.157E-01 g(S)= 0.000E+00 ort =-0.782E-04 (trialstep = 0.465E+00)
search vector abs. value= 0.300E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925136726E+04 0.43666E-02 -0.53395E+00 1704 0.279E+00 0.513E-01
DAV: 2 -0.242926138189E+04 -0.10015E-01 -0.11581E-01 1959 0.372E-01 0.282E-01
DAV: 3 -0.242926064773E+04 0.73416E-03 -0.27751E-03 2094 0.634E-02 0.188E-01
DAV: 4 -0.242926086318E+04 -0.21545E-03 -0.69469E-03 2346 0.694E-02 0.246E-01
DAV: 5 -0.242926024370E+04 0.61948E-03 -0.59196E-03 2319 0.568E-02 0.638E-02
DAV: 6 -0.242926027748E+04 -0.33780E-04 -0.54900E-04 1995 0.243E-02 0.408E-02
DAV: 7 -0.242926026282E+04 0.14651E-04 -0.10858E-04 2004 0.136E-02 0.246E-02
DAV: 8 -0.242926025602E+04 0.68053E-05 -0.40785E-05 1950 0.902E-03
273 F= -.24292603E+04 E0= -.24293418E+04 d E =-.452427E-02
trial-energy change: -0.004524 1 .order -0.004585 -0.007282 -0.001889
step: 0.6452(harm= 0.6283) dis= 0.01232 next Energy= -2429.260618 (dE=-0.489E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925917397E+04 0.10889E-02 -0.79856E-01 1704 0.108E+00 0.200E-01
DAV: 2 -0.242926070005E+04 -0.15261E-02 -0.17547E-02 1968 0.145E-01 0.109E-01
DAV: 3 -0.242926058701E+04 0.11303E-03 -0.36182E-04 2094 0.247E-02 0.708E-02
DAV: 4 -0.242926060380E+04 -0.16788E-04 -0.89804E-04 2265 0.281E-02 0.829E-02
DAV: 5 -0.242926052788E+04 0.75921E-04 -0.74055E-04 2319 0.209E-02 0.259E-02
DAV: 6 -0.242926052781E+04 0.71188E-07 -0.82096E-05 1851 0.932E-03
274 F= -.24292605E+04 E0= -.24293424E+04 d E =-.479606E-02
curvature: -5.96 expect dE=-0.733E-01 dE for cont linesearch -0.947E-05
trial: gam= 0.81363 g(F)= 0.123E-01 g(S)= 0.000E+00 ort =-0.690E-03 (trialstep = 0.501E+00)
search vector abs. value= 0.210E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925693437E+04 0.35935E-02 -0.42944E+00 1704 0.250E+00 0.470E-01
DAV: 2 -0.242926506829E+04 -0.81339E-02 -0.93995E-02 1941 0.335E-01 0.252E-01
DAV: 3 -0.242926446252E+04 0.60577E-03 -0.19110E-03 2085 0.559E-02 0.162E-01
DAV: 4 -0.242926445114E+04 0.11380E-04 -0.37284E-03 2157 0.634E-02 0.130E-01
DAV: 5 -0.242926423098E+04 0.22016E-03 -0.25339E-03 2193 0.436E-02 0.615E-02
DAV: 6 -0.242926421272E+04 0.18256E-04 -0.42525E-04 2031 0.182E-02 0.375E-02
DAV: 7 -0.242926420071E+04 0.12007E-04 -0.87339E-05 1905 0.114E-02 0.221E-02
DAV: 8 -0.242926419724E+04 0.34681E-05 -0.28609E-05 1347 0.716E-03
275 F= -.24292642E+04 E0= -.24293464E+04 d E =-.366944E-02
trial-energy change: -0.003669 1 .order -0.003669 -0.005881 -0.001457
step: 0.6664(harm= 0.6664) dis= 0.01104 next Energy= -2429.264437 (dE=-0.391E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926362483E+04 0.57588E-03 -0.46643E-01 1704 0.824E-01 0.155E-01
DAV: 2 -0.242926451982E+04 -0.89499E-03 -0.10287E-02 1950 0.111E-01 0.833E-02
DAV: 3 -0.242926445376E+04 0.66058E-04 -0.23497E-04 2085 0.191E-02 0.537E-02
DAV: 4 -0.242926444984E+04 0.39230E-05 -0.42858E-04 2175 0.208E-02 0.437E-02
DAV: 5 -0.242926442675E+04 0.23087E-04 -0.32048E-04 2166 0.151E-02 0.213E-02
DAV: 6 -0.242926442439E+04 0.23575E-05 -0.53033E-05 1338 0.646E-03
276 F= -.24292644E+04 E0= -.24293466E+04 d E =-.389658E-02
curvature: -5.96 expect dE=-0.623E-01 dE for cont linesearch -0.153E-05
trial: gam= 0.77688 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.232E-03 (trialstep = 0.534E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926310180E+04 0.13249E-02 -0.30311E+00 1704 0.210E+00 0.398E-01
DAV: 2 -0.242926871258E+04 -0.56108E-02 -0.66009E-02 1941 0.282E-01 0.218E-01
DAV: 3 -0.242926830469E+04 0.40789E-03 -0.22093E-03 2121 0.521E-02 0.151E-01
DAV: 4 -0.242926834047E+04 -0.35787E-04 -0.44310E-03 2382 0.495E-02 0.159E-01
DAV: 5 -0.242926806961E+04 0.27086E-03 -0.26425E-03 2265 0.439E-02 0.532E-02
DAV: 6 -0.242926806706E+04 0.25471E-05 -0.38109E-04 2031 0.209E-02 0.307E-02
DAV: 7 -0.242926805778E+04 0.92783E-05 -0.68140E-05 1923 0.109E-02
277 F= -.24292681E+04 E0= -.24293497E+04 d E =-.363339E-02
trial-energy change: -0.003633 1 .order -0.003622 -0.005490 -0.001754
step: 0.7852(harm= 0.7852) dis= 0.01055 next Energy= -2429.268458 (dE=-0.403E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926731924E+04 0.74783E-03 -0.66880E-01 1704 0.988E-01 0.190E-01
DAV: 2 -0.242926858092E+04 -0.12617E-02 -0.14744E-02 1959 0.133E-01 0.102E-01
DAV: 3 -0.242926849027E+04 0.90659E-04 -0.46518E-04 2103 0.249E-02 0.695E-02
DAV: 4 -0.242926849518E+04 -0.49176E-05 -0.91741E-04 2355 0.237E-02 0.728E-02
DAV: 5 -0.242926843922E+04 0.55959E-04 -0.62894E-04 2283 0.207E-02 0.283E-02
DAV: 6 -0.242926843557E+04 0.36564E-05 -0.89165E-05 1833 0.100E-02
278 F= -.24292684E+04 E0= -.24293497E+04 d E =-.401118E-02
curvature: -5.23 expect dE=-0.601E-01 dE for cont linesearch -0.103E-05
trial: gam= 1.12451 g(F)= 0.115E-01 g(S)= 0.000E+00 ort =-0.164E-03 (trialstep = 0.434E+00)
search vector abs. value= 0.184E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926761974E+04 0.81949E-03 -0.26014E+00 1704 0.195E+00 0.362E-01
DAV: 2 -0.242927238019E+04 -0.47605E-02 -0.56143E-02 1959 0.260E-01 0.207E-01
DAV: 3 -0.242927207963E+04 0.30056E-03 -0.28974E-03 2166 0.517E-02 0.159E-01
DAV: 4 -0.242927201462E+04 0.65007E-04 -0.40982E-03 2409 0.447E-02 0.143E-01
DAV: 5 -0.242927183205E+04 0.18257E-03 -0.18468E-03 2166 0.417E-02 0.502E-02
DAV: 6 -0.242927181951E+04 0.12540E-04 -0.39653E-04 2040 0.213E-02 0.269E-02
DAV: 7 -0.242927181276E+04 0.67515E-05 -0.56025E-05 1860 0.101E-02
279 F= -.24292718E+04 E0= -.24293534E+04 d E =-.337719E-02
trial-energy change: -0.003377 1 .order -0.003366 -0.004912 -0.001821
step: 0.6901(harm= 0.6901) dis= 0.01068 next Energy= -2429.272338 (dE=-0.390E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927084137E+04 0.97814E-03 -0.90286E-01 1704 0.115E+00 0.215E-01
DAV: 2 -0.242927251663E+04 -0.16753E-02 -0.19616E-02 1959 0.153E-01 0.122E-01
DAV: 3 -0.242927241035E+04 0.10628E-03 -0.97471E-04 2175 0.305E-02 0.921E-02
DAV: 4 -0.242927239184E+04 0.18508E-04 -0.14194E-03 2409 0.267E-02 0.850E-02
DAV: 5 -0.242927232447E+04 0.67377E-04 -0.65748E-04 2175 0.250E-02 0.310E-02
DAV: 6 -0.242927231818E+04 0.62920E-05 -0.13770E-04 2067 0.129E-02 0.163E-02
DAV: 7 -0.242927231467E+04 0.35067E-05 -0.20106E-05 1392 0.660E-03
280 F= -.24292723E+04 E0= -.24293542E+04 d E =-.387910E-02
curvature: -5.61 expect dE=-0.588E-01 dE for cont linesearch -0.975E-06
trial: gam= 0.89410 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.179E-03 (trialstep = 0.485E+00)
search vector abs. value= 0.157E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927119587E+04 0.11223E-02 -0.27376E+00 1704 0.200E+00 0.372E-01
DAV: 2 -0.242927615241E+04 -0.49565E-02 -0.58162E-02 1941 0.265E-01 0.207E-01
DAV: 3 -0.242927574161E+04 0.41081E-03 -0.12044E-03 2094 0.461E-02 0.131E-01
DAV: 4 -0.242927574597E+04 -0.43649E-05 -0.23462E-03 2139 0.512E-02 0.112E-01
DAV: 5 -0.242927557721E+04 0.16876E-03 -0.17441E-03 2220 0.355E-02 0.467E-02
DAV: 6 -0.242927557030E+04 0.69087E-05 -0.28285E-04 2022 0.152E-02 0.291E-02
DAV: 7 -0.242927556218E+04 0.81217E-05 -0.64442E-05 1779 0.958E-03
281 F= -.24292756E+04 E0= -.24293577E+04 d E =-.324751E-02
trial-energy change: -0.003248 1 .order -0.003226 -0.005008 -0.001444
step: 0.6820(harm= 0.6820) dis= 0.00977 next Energy= -2429.275833 (dE=-0.352E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927510175E+04 0.46856E-03 -0.44953E-01 1716 0.810E-01 0.154E-01
DAV: 2 -0.242927593283E+04 -0.83109E-03 -0.96795E-03 1941 0.108E-01 0.837E-02
DAV: 3 -0.242927586602E+04 0.66817E-04 -0.18330E-04 2094 0.189E-02 0.522E-02
DAV: 4 -0.242927585351E+04 0.12507E-04 -0.27527E-04 2076 0.203E-02 0.310E-02
DAV: 5 -0.242927583917E+04 0.14336E-04 -0.16025E-04 2013 0.119E-02 0.137E-02
DAV: 6 -0.242927583728E+04 0.18946E-05 -0.13933E-05 1131 0.533E-03
282 F= -.24292758E+04 E0= -.24293581E+04 d E =-.352261E-02
curvature: -5.20 expect dE=-0.502E-01 dE for cont linesearch -0.843E-06
trial: gam= 0.91231 g(F)= 0.966E-02 g(S)= 0.000E+00 ort =-0.160E-03 (trialstep = 0.525E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927476160E+04 0.10776E-02 -0.28381E+00 1704 0.204E+00 0.383E-01
DAV: 2 -0.242927989062E+04 -0.51290E-02 -0.60122E-02 1950 0.269E-01 0.215E-01
DAV: 3 -0.242927953654E+04 0.35408E-03 -0.27770E-03 2148 0.537E-02 0.157E-01
DAV: 4 -0.242927947643E+04 0.60106E-04 -0.38094E-03 2391 0.495E-02 0.150E-01
DAV: 5 -0.242927930557E+04 0.17086E-03 -0.27265E-03 2229 0.444E-02 0.731E-02
DAV: 6 -0.242927925325E+04 0.52321E-04 -0.65981E-04 2049 0.228E-02 0.285E-02
DAV: 7 -0.242927924784E+04 0.54065E-05 -0.74116E-05 1887 0.113E-02
283 F= -.24292792E+04 E0= -.24293610E+04 d E =-.341056E-02
trial-energy change: -0.003411 1 .order -0.003420 -0.004994 -0.001845
step: 0.8323(harm= 0.8323) dis= 0.01134 next Energy= -2429.279798 (dE=-0.396E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927817553E+04 0.10777E-02 -0.97515E-01 1704 0.119E+00 0.227E-01
DAV: 2 -0.242927996402E+04 -0.17885E-02 -0.20834E-02 1950 0.159E-01 0.126E-01
DAV: 3 -0.242927984338E+04 0.12064E-03 -0.90552E-04 2130 0.315E-02 0.911E-02
DAV: 4 -0.242927982970E+04 0.13682E-04 -0.13418E-03 2391 0.295E-02 0.890E-02
DAV: 5 -0.242927976282E+04 0.66877E-04 -0.91821E-04 2229 0.262E-02 0.406E-02
DAV: 6 -0.242927974784E+04 0.14987E-04 -0.21361E-04 2031 0.133E-02 0.170E-02
DAV: 7 -0.242927974500E+04 0.28369E-05 -0.24033E-05 1356 0.687E-03
284 F= -.24292797E+04 E0= -.24293611E+04 d E =-.390772E-02
curvature: -6.13 expect dE=-0.680E-01 dE for cont linesearch -0.163E-05
trial: gam= 1.13229 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.193E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.191E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927872043E+04 0.10274E-02 -0.25932E+00 1704 0.195E+00 0.365E-01
DAV: 2 -0.242928343640E+04 -0.47160E-02 -0.54913E-02 1959 0.258E-01 0.204E-01
DAV: 3 -0.242928309692E+04 0.33949E-03 -0.15364E-03 2103 0.484E-02 0.141E-01
DAV: 4 -0.242928310869E+04 -0.11769E-04 -0.25415E-03 2337 0.471E-02 0.139E-01
DAV: 5 -0.242928290253E+04 0.20616E-03 -0.21918E-03 2220 0.412E-02 0.597E-02
DAV: 6 -0.242928288479E+04 0.17732E-04 -0.56505E-04 2049 0.194E-02 0.284E-02
DAV: 7 -0.242928287800E+04 0.67975E-05 -0.58525E-05 1734 0.997E-03
285 F= -.24292829E+04 E0= -.24293646E+04 d E =-.313299E-02
trial-energy change: -0.003133 1 .order -0.003144 -0.004691 -0.001598
step: 0.6547(harm= 0.6547) dis= 0.01045 next Energy= -2429.283302 (dE=-0.356E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928212865E+04 0.75614E-03 -0.69242E-01 1704 0.101E+00 0.192E-01
DAV: 2 -0.242928341165E+04 -0.12830E-02 -0.14855E-02 1968 0.134E-01 0.106E-01
DAV: 3 -0.242928332268E+04 0.88970E-04 -0.40571E-04 2094 0.253E-02 0.716E-02
DAV: 4 -0.242928332208E+04 0.60617E-06 -0.57945E-04 2238 0.245E-02 0.673E-02
DAV: 5 -0.242928327341E+04 0.48670E-04 -0.55485E-04 2202 0.215E-02 0.349E-02
DAV: 6 -0.242928326438E+04 0.90236E-05 -0.17346E-04 2004 0.104E-02 0.153E-02
DAV: 7 -0.242928326196E+04 0.24228E-05 -0.15352E-05 1158 0.557E-03
286 F= -.24292833E+04 E0= -.24293653E+04 d E =-.351696E-02
curvature: -5.74 expect dE=-0.521E-01 dE for cont linesearch -0.409E-06
trial: gam= 0.79750 g(F)= 0.908E-02 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.476E+00)
search vector abs. value= 0.130E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928250333E+04 0.76106E-03 -0.22097E+00 1704 0.180E+00 0.337E-01
DAV: 2 -0.242928652784E+04 -0.40245E-02 -0.47364E-02 1968 0.241E-01 0.194E-01
DAV: 3 -0.242928628911E+04 0.23873E-03 -0.26965E-03 2130 0.531E-02 0.157E-01
DAV: 4 -0.242928614794E+04 0.14118E-03 -0.31739E-03 2292 0.432E-02 0.123E-01
DAV: 5 -0.242928602681E+04 0.12113E-03 -0.16727E-03 2103 0.389E-02 0.492E-02
DAV: 6 -0.242928600983E+04 0.16974E-04 -0.46268E-04 2013 0.193E-02 0.246E-02
DAV: 7 -0.242928600433E+04 0.54994E-05 -0.54584E-05 1797 0.939E-03
287 F= -.24292860E+04 E0= -.24293682E+04 d E =-.274237E-02
trial-energy change: -0.002742 1 .order -0.002753 -0.004279 -0.001227
step: 0.6677(harm= 0.6677) dis= 0.00885 next Energy= -2429.286261 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928566139E+04 0.34845E-03 -0.35724E-01 1704 0.722E-01 0.138E-01
DAV: 2 -0.242928633173E+04 -0.67034E-03 -0.77733E-03 1968 0.974E-02 0.781E-02
DAV: 3 -0.242928629441E+04 0.37323E-04 -0.41077E-04 2130 0.215E-02 0.625E-02
DAV: 4 -0.242928627308E+04 0.21328E-04 -0.48055E-04 2229 0.176E-02 0.493E-02
DAV: 5 -0.242928625461E+04 0.18470E-04 -0.28959E-04 2076 0.159E-02 0.221E-02
DAV: 6 -0.242928625030E+04 0.43087E-05 -0.80495E-05 1545 0.799E-03
288 F= -.24292863E+04 E0= -.24293685E+04 d E =-.298834E-02
curvature: -4.83 expect dE=-0.408E-01 dE for cont linesearch -0.268E-06
trial: gam= 0.93894 g(F)= 0.844E-02 g(S)= 0.000E+00 ort =-0.849E-04 (trialstep = 0.515E+00)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928528823E+04 0.96637E-03 -0.24185E+00 1704 0.188E+00 0.361E-01
DAV: 2 -0.242928972396E+04 -0.44357E-02 -0.52542E-02 1941 0.251E-01 0.208E-01
DAV: 3 -0.242928949165E+04 0.23231E-03 -0.43422E-03 2238 0.553E-02 0.185E-01
DAV: 4 -0.242928926705E+04 0.22460E-03 -0.43248E-03 2301 0.431E-02 0.125E-01
DAV: 5 -0.242928914246E+04 0.12459E-03 -0.12550E-03 2058 0.413E-02 0.441E-02
DAV: 6 -0.242928913562E+04 0.68402E-05 -0.38257E-04 2022 0.198E-02 0.269E-02
DAV: 7 -0.242928912698E+04 0.86332E-05 -0.46862E-05 1707 0.974E-03
289 F= -.24292891E+04 E0= -.24293709E+04 d E =-.287668E-02
trial-energy change: -0.002877 1 .order -0.002876 -0.004302 -0.001449
step: 0.7760(harm= 0.7760) dis= 0.01003 next Energy= -2429.289494 (dE=-0.324E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928845775E+04 0.67786E-03 -0.62432E-01 1704 0.955E-01 0.185E-01
DAV: 2 -0.242928962278E+04 -0.11650E-02 -0.13705E-02 1968 0.128E-01 0.106E-01
DAV: 3 -0.242928956318E+04 0.59597E-04 -0.11633E-03 2265 0.285E-02 0.935E-02
DAV: 4 -0.242928950506E+04 0.58121E-04 -0.11073E-03 2337 0.221E-02 0.638E-02
DAV: 5 -0.242928947315E+04 0.31912E-04 -0.33278E-04 2022 0.216E-02 0.249E-02
DAV: 6 -0.242928946864E+04 0.45087E-05 -0.11145E-04 2022 0.106E-02 0.138E-02
DAV: 7 -0.242928946565E+04 0.29922E-05 -0.12719E-05 1140 0.570E-03
290 F= -.24292895E+04 E0= -.24293710E+04 d E =-.321535E-02
curvature: -5.71 expect dE=-0.492E-01 dE for cont linesearch -0.407E-06
trial: gam= 1.02293 g(F)= 0.862E-02 g(S)= 0.000E+00 ort =-0.937E-04 (trialstep = 0.508E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928796626E+04 0.15024E-02 -0.26527E+00 1704 0.197E+00 0.369E-01
DAV: 2 -0.242929290041E+04 -0.49341E-02 -0.58055E-02 1950 0.264E-01 0.218E-01
DAV: 3 -0.242929264542E+04 0.25499E-03 -0.45943E-03 2256 0.573E-02 0.190E-01
DAV: 4 -0.242929241553E+04 0.22988E-03 -0.45935E-03 2337 0.449E-02 0.132E-01
DAV: 5 -0.242929229811E+04 0.11742E-03 -0.15703E-03 2076 0.421E-02 0.526E-02
DAV: 6 -0.242929227077E+04 0.27346E-04 -0.56057E-04 2022 0.224E-02 0.268E-02
DAV: 7 -0.242929226387E+04 0.68979E-05 -0.58226E-05 1896 0.105E-02
291 F= -.24292923E+04 E0= -.24293741E+04 d E =-.279822E-02
trial-energy change: -0.002798 1 .order -0.002810 -0.004336 -0.001283
step: 0.7220(harm= 0.7220) dis= 0.00990 next Energy= -2429.292545 (dE=-0.308E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929173861E+04 0.53216E-03 -0.46848E-01 1704 0.829E-01 0.158E-01
DAV: 2 -0.242929263272E+04 -0.89411E-03 -0.10421E-02 1950 0.112E-01 0.915E-02
DAV: 3 -0.242929259019E+04 0.42526E-04 -0.84726E-04 2274 0.248E-02 0.798E-02
DAV: 4 -0.242929254891E+04 0.41283E-04 -0.80319E-04 2328 0.193E-02 0.555E-02
DAV: 5 -0.242929252835E+04 0.20553E-04 -0.27216E-04 2049 0.181E-02 0.232E-02
DAV: 6 -0.242929252170E+04 0.66528E-05 -0.96361E-05 1752 0.993E-03
292 F= -.24292925E+04 E0= -.24293746E+04 d E =-.305605E-02
curvature: -5.80 expect dE=-0.524E-01 dE for cont linesearch -0.311E-06
trial: gam= 1.02007 g(F)= 0.904E-02 g(S)= 0.000E+00 ort =-0.857E-04 (trialstep = 0.499E+00)
search vector abs. value= 0.151E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929087861E+04 0.16497E-02 -0.28529E+00 1704 0.204E+00 0.373E-01
DAV: 2 -0.242929605406E+04 -0.51755E-02 -0.60442E-02 1941 0.271E-01 0.211E-01
DAV: 3 -0.242929565387E+04 0.40019E-03 -0.16055E-03 2094 0.483E-02 0.137E-01
DAV: 4 -0.242929562560E+04 0.28271E-04 -0.25674E-03 2130 0.483E-02 0.107E-01
DAV: 5 -0.242929545521E+04 0.17039E-03 -0.14491E-03 2058 0.364E-02 0.310E-02
DAV: 6 -0.242929545934E+04 -0.41335E-05 -0.17918E-04 2022 0.153E-02 0.272E-02
DAV: 7 -0.242929545419E+04 0.51533E-05 -0.62707E-05 1572 0.861E-03
293 F= -.24292955E+04 E0= -.24293777E+04 d E =-.293249E-02
trial-energy change: -0.002932 1 .order -0.002883 -0.004464 -0.001302
step: 0.6808(harm= 0.7041) dis= 0.00986 next Energy= -2429.295694 (dE=-0.317E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929509300E+04 0.36634E-03 -0.38080E-01 1704 0.747E-01 0.139E-01
DAV: 2 -0.242929580273E+04 -0.70972E-03 -0.81919E-03 1950 0.998E-02 0.771E-02
DAV: 3 -0.242929575453E+04 0.48199E-04 -0.22192E-04 2094 0.184E-02 0.518E-02
DAV: 4 -0.242929576210E+04 -0.75728E-05 -0.43210E-04 2220 0.188E-02 0.545E-02
DAV: 5 -0.242929572902E+04 0.33080E-04 -0.34832E-04 2211 0.163E-02 0.232E-02
DAV: 6 -0.242929572568E+04 0.33449E-05 -0.75279E-05 1518 0.755E-03
294 F= -.24292957E+04 E0= -.24293779E+04 d E =-.320398E-02
curvature: -5.88 expect dE=-0.489E-01 dE for cont linesearch -0.355E-05
trial: gam= 0.86594 g(F)= 0.831E-02 g(S)= 0.000E+00 ort = 0.302E-03 (trialstep = 0.535E+00)
search vector abs. value= 0.122E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929434666E+04 0.13824E-02 -0.26911E+00 1704 0.199E+00 0.380E-01
DAV: 2 -0.242929923242E+04 -0.48858E-02 -0.57073E-02 1968 0.264E-01 0.204E-01
DAV: 3 -0.242929884454E+04 0.38788E-03 -0.14926E-03 2112 0.480E-02 0.137E-01
DAV: 4 -0.242929892729E+04 -0.82751E-04 -0.31375E-03 2409 0.514E-02 0.163E-01
DAV: 5 -0.242929863986E+04 0.28743E-03 -0.28639E-03 2256 0.433E-02 0.533E-02
DAV: 6 -0.242929864300E+04 -0.31492E-05 -0.42431E-04 2013 0.190E-02 0.300E-02
DAV: 7 -0.242929863531E+04 0.76986E-05 -0.55022E-05 1743 0.966E-03
295 F= -.24292986E+04 E0= -.24293805E+04 d E =-.290963E-02
trial-energy change: -0.002910 1 .order -0.002903 -0.004587 -0.001219
step: 0.7287(harm= 0.7287) dis= 0.00940 next Energy= -2429.298849 (dE=-0.312E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929827196E+04 0.37105E-03 -0.35243E-01 1704 0.719E-01 0.141E-01
DAV: 2 -0.242929893069E+04 -0.65873E-03 -0.76029E-03 1977 0.961E-02 0.739E-02
DAV: 3 -0.242929888158E+04 0.49109E-04 -0.18602E-04 2103 0.176E-02 0.492E-02
DAV: 4 -0.242929889110E+04 -0.95163E-05 -0.38342E-04 2265 0.189E-02 0.555E-02
DAV: 5 -0.242929885551E+04 0.35591E-04 -0.33454E-04 2220 0.157E-02 0.201E-02
DAV: 6 -0.242929885466E+04 0.84315E-06 -0.60113E-05 1464 0.699E-03
296 F= -.24292989E+04 E0= -.24293806E+04 d E =-.312899E-02
curvature: -5.20 expect dE=-0.414E-01 dE for cont linesearch -0.146E-06
trial: gam= 1.04578 g(F)= 0.796E-02 g(S)= 0.000E+00 ort =-0.587E-04 (trialstep = 0.496E+00)
search vector abs. value= 0.142E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929733780E+04 0.15177E-02 -0.25958E+00 1704 0.195E+00 0.355E-01
DAV: 2 -0.242930208792E+04 -0.47501E-02 -0.55354E-02 1932 0.259E-01 0.205E-01
DAV: 3 -0.242930173388E+04 0.35404E-03 -0.16518E-03 2085 0.467E-02 0.135E-01
DAV: 4 -0.242930169754E+04 0.36345E-04 -0.22501E-03 2103 0.460E-02 0.110E-01
DAV: 5 -0.242930155825E+04 0.13929E-03 -0.17290E-03 2139 0.381E-02 0.528E-02
DAV: 6 -0.242930154240E+04 0.15850E-04 -0.38918E-04 2076 0.171E-02 0.309E-02
DAV: 7 -0.242930153241E+04 0.99954E-05 -0.49111E-05 1572 0.932E-03
297 F= -.24293015E+04 E0= -.24293835E+04 d E =-.267774E-02
trial-energy change: -0.002678 1 .order -0.002649 -0.003916 -0.001383
step: 0.7663(harm= 0.7663) dis= 0.01052 next Energy= -2429.301882 (dE=-0.303E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930061171E+04 0.93069E-03 -0.77441E-01 1704 0.106E+00 0.196E-01
DAV: 2 -0.242930205815E+04 -0.14464E-02 -0.16750E-02 1941 0.143E-01 0.112E-01
DAV: 3 -0.242930195379E+04 0.10436E-03 -0.48036E-04 2085 0.259E-02 0.736E-02
DAV: 4 -0.242930194084E+04 0.12951E-04 -0.64347E-04 2094 0.255E-02 0.576E-02
DAV: 5 -0.242930189576E+04 0.45081E-04 -0.40904E-04 2085 0.203E-02 0.219E-02
DAV: 6 -0.242930189467E+04 0.10850E-05 -0.83037E-05 1851 0.892E-03
298 F= -.24293019E+04 E0= -.24293841E+04 d E =-.304001E-02
curvature: -6.87 expect dE=-0.656E-01 dE for cont linesearch -0.134E-05
trial: gam= 1.14029 g(F)= 0.954E-02 g(S)= 0.000E+00 ort =-0.166E-03 (trialstep = 0.403E+00)
search vector abs. value= 0.193E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930088392E+04 0.10118E-02 -0.23270E+00 1704 0.184E+00 0.340E-01
DAV: 2 -0.242930515969E+04 -0.42758E-02 -0.49769E-02 1932 0.245E-01 0.194E-01
DAV: 3 -0.242930487044E+04 0.28925E-03 -0.18167E-03 2085 0.472E-02 0.134E-01
DAV: 4 -0.242930482449E+04 0.45949E-04 -0.21983E-03 2166 0.432E-02 0.113E-01
DAV: 5 -0.242930472610E+04 0.98394E-04 -0.18964E-03 2193 0.395E-02 0.715E-02
DAV: 6 -0.242930468210E+04 0.44001E-04 -0.62198E-04 2103 0.191E-02 0.282E-02
DAV: 7 -0.242930467735E+04 0.47447E-05 -0.50934E-05 1698 0.940E-03
299 F= -.24293047E+04 E0= -.24293870E+04 d E =-.278268E-02
trial-energy change: -0.002783 1 .order -0.002762 -0.003765 -0.001759
step: 0.7560(harm= 0.7560) dis= 0.01188 next Energy= -2429.305428 (dE=-0.353E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930247934E+04 0.22028E-02 -0.17899E+00 1704 0.162E+00 0.298E-01
DAV: 2 -0.242930579520E+04 -0.33159E-02 -0.38366E-02 1932 0.215E-01 0.170E-01
DAV: 3 -0.242930556796E+04 0.22724E-03 -0.12686E-03 2085 0.408E-02 0.115E-01
DAV: 4 -0.242930553893E+04 0.29029E-04 -0.15812E-03 2112 0.378E-02 0.959E-02
DAV: 5 -0.242930545789E+04 0.81036E-04 -0.13306E-03 2211 0.340E-02 0.587E-02
DAV: 6 -0.242930542988E+04 0.28010E-04 -0.42467E-04 2130 0.160E-02 0.248E-02
DAV: 7 -0.242930542508E+04 0.48044E-05 -0.34478E-05 1473 0.817E-03
300 F= -.24293054E+04 E0= -.24293877E+04 d E =-.353041E-02
curvature: -7.82 expect dE=-0.863E-01 dE for cont linesearch -0.843E-06
trial: gam= 1.14013 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.144E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.262E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930440308E+04 0.10268E-02 -0.24237E+00 1704 0.188E+00 0.341E-01
DAV: 2 -0.242930881981E+04 -0.44167E-02 -0.51137E-02 1923 0.248E-01 0.194E-01
DAV: 3 -0.242930852964E+04 0.29017E-03 -0.18787E-03 2130 0.462E-02 0.141E-01
DAV: 4 -0.242930853924E+04 -0.95973E-05 -0.36022E-03 2418 0.445E-02 0.142E-01
DAV: 5 -0.242930832371E+04 0.21553E-03 -0.19006E-03 2247 0.403E-02 0.394E-02
DAV: 6 -0.242930832882E+04 -0.51111E-05 -0.33826E-04 2013 0.181E-02 0.260E-02
DAV: 7 -0.242930832211E+04 0.67077E-05 -0.43167E-05 1716 0.864E-03
301 F= -.24293083E+04 E0= -.24293904E+04 d E =-.289703E-02
trial-energy change: -0.002897 1 .order -0.002897 -0.003797 -0.001998
step: 0.7376(harm= 0.7376) dis= 0.01304 next Energy= -2429.309433 (dE=-0.401E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930456235E+04 0.37665E-02 -0.29931E+00 1704 0.209E+00 0.380E-01
DAV: 2 -0.242931001654E+04 -0.54542E-02 -0.63237E-02 1923 0.276E-01 0.215E-01
DAV: 3 -0.242930965257E+04 0.36397E-03 -0.23475E-03 2130 0.516E-02 0.155E-01
DAV: 4 -0.242930966029E+04 -0.77129E-05 -0.44240E-03 2382 0.494E-02 0.155E-01
DAV: 5 -0.242930940437E+04 0.25592E-03 -0.23981E-03 2238 0.450E-02 0.485E-02
DAV: 6 -0.242930940190E+04 0.24677E-05 -0.45637E-04 2022 0.206E-02 0.291E-02
DAV: 7 -0.242930939321E+04 0.86928E-05 -0.57106E-05 1896 0.995E-03
302 F= -.24293094E+04 E0= -.24293911E+04 d E =-.396813E-02
curvature: -8.90 expect dE=-0.908E-01 dE for cont linesearch -0.175E-06
trial: gam= 0.90341 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.719E-04 (trialstep = 0.427E+00)
search vector abs. value= 0.224E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930699889E+04 0.24030E-02 -0.31985E+00 1704 0.216E+00 0.392E-01
DAV: 2 -0.242931290920E+04 -0.59103E-02 -0.68878E-02 1932 0.288E-01 0.227E-01
DAV: 3 -0.242931256259E+04 0.34661E-03 -0.38272E-03 2157 0.570E-02 0.181E-01
DAV: 4 -0.242931244471E+04 0.11788E-03 -0.51907E-03 2400 0.475E-02 0.152E-01
DAV: 5 -0.242931224652E+04 0.19819E-03 -0.20394E-03 2112 0.446E-02 0.524E-02
DAV: 6 -0.242931222868E+04 0.17839E-04 -0.55871E-04 2040 0.232E-02 0.278E-02
DAV: 7 -0.242931222213E+04 0.65508E-05 -0.58829E-05 1923 0.100E-02
303 F= -.24293122E+04 E0= -.24293943E+04 d E =-.282892E-02
trial-energy change: -0.002829 1 .order -0.002819 -0.004332 -0.001307
step: 0.6114(harm= 0.6114) dis= 0.00968 next Energy= -2429.312494 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931149766E+04 0.73102E-03 -0.59724E-01 1704 0.934E-01 0.172E-01
DAV: 2 -0.242931262164E+04 -0.11240E-02 -0.13011E-02 1941 0.125E-01 0.981E-02
DAV: 3 -0.242931255778E+04 0.63861E-04 -0.72755E-04 2166 0.253E-02 0.781E-02
DAV: 4 -0.242931253523E+04 0.22551E-04 -0.95314E-04 2310 0.210E-02 0.662E-02
DAV: 5 -0.242931249691E+04 0.38321E-04 -0.39609E-04 2076 0.198E-02 0.235E-02
DAV: 6 -0.242931249237E+04 0.45415E-05 -0.10588E-04 1878 0.104E-02 0.123E-02
DAV: 7 -0.242931249042E+04 0.19488E-05 -0.11298E-05 1050 0.496E-03
304 F= -.24293125E+04 E0= -.24293949E+04 d E =-.309721E-02
curvature: -6.75 expect dE=-0.531E-01 dE for cont linesearch -0.130E-07
trial: gam= 0.74651 g(F)= 0.787E-02 g(S)= 0.000E+00 ort =-0.208E-04 (trialstep = 0.464E+00)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931131245E+04 0.11799E-02 -0.22172E+00 1704 0.180E+00 0.328E-01
DAV: 2 -0.242931542679E+04 -0.41143E-02 -0.48566E-02 1950 0.241E-01 0.197E-01
DAV: 3 -0.242931516880E+04 0.25798E-03 -0.37041E-03 2220 0.520E-02 0.158E-01
DAV: 4 -0.242931501496E+04 0.15384E-03 -0.34139E-03 2292 0.398E-02 0.119E-01
DAV: 5 -0.242931495572E+04 0.59244E-04 -0.17610E-03 2166 0.389E-02 0.688E-02
DAV: 6 -0.242931488602E+04 0.69699E-04 -0.66365E-04 2058 0.231E-02 0.221E-02
DAV: 7 -0.242931488408E+04 0.19399E-05 -0.61583E-05 1914 0.102E-02
305 F= -.24293149E+04 E0= -.24293973E+04 d E =-.239366E-02
trial-energy change: -0.002394 1 .order -0.002392 -0.003644 -0.001140
step: 0.6750(harm= 0.6750) dis= 0.00804 next Energy= -2429.315142 (dE=-0.265E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931436364E+04 0.52237E-03 -0.45949E-01 1704 0.819E-01 0.152E-01
DAV: 2 -0.242931523436E+04 -0.87071E-03 -0.10172E-02 1968 0.110E-01 0.898E-02
DAV: 3 -0.242931518396E+04 0.50395E-04 -0.77691E-04 2220 0.241E-02 0.722E-02
DAV: 4 -0.242931515176E+04 0.32199E-04 -0.70238E-04 2301 0.185E-02 0.541E-02
DAV: 5 -0.242931514029E+04 0.11477E-04 -0.36783E-04 2085 0.179E-02 0.319E-02
DAV: 6 -0.242931512509E+04 0.15198E-04 -0.13230E-04 1806 0.106E-02 0.102E-02
DAV: 7 -0.242931512421E+04 0.88289E-06 -0.12108E-05 1086 0.510E-03
306 F= -.24293151E+04 E0= -.24293975E+04 d E =-.263379E-02
curvature: -5.70 expect dE=-0.426E-01 dE for cont linesearch -0.142E-06
trial: gam= 0.96152 g(F)= 0.748E-02 g(S)= 0.000E+00 ort =-0.574E-04 (trialstep = 0.506E+00)
search vector abs. value= 0.130E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931341270E+04 0.17124E-02 -0.26540E+00 1704 0.197E+00 0.359E-01
DAV: 2 -0.242931824767E+04 -0.48350E-02 -0.56789E-02 1941 0.261E-01 0.208E-01
DAV: 3 -0.242931796655E+04 0.28112E-03 -0.36531E-03 2211 0.545E-02 0.172E-01
DAV: 4 -0.242931780724E+04 0.15931E-03 -0.40584E-03 2337 0.433E-02 0.132E-01
DAV: 5 -0.242931767299E+04 0.13425E-03 -0.17852E-03 2121 0.428E-02 0.537E-02
DAV: 6 -0.242931764311E+04 0.29881E-04 -0.61755E-04 2049 0.227E-02 0.252E-02
DAV: 7 -0.242931763803E+04 0.50767E-05 -0.56308E-05 1824 0.955E-03
307 F= -.24293176E+04 E0= -.24293999E+04 d E =-.251383E-02
trial-energy change: -0.002514 1 .order -0.002526 -0.003756 -0.001295
step: 0.7724(harm= 0.7724) dis= 0.00888 next Energy= -2429.317990 (dE=-0.287E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931675619E+04 0.88692E-03 -0.73531E-01 1704 0.104E+00 0.192E-01
DAV: 2 -0.242931812244E+04 -0.13663E-02 -0.15946E-02 1950 0.138E-01 0.110E-01
DAV: 3 -0.242931804698E+04 0.75467E-04 -0.10423E-03 2220 0.291E-02 0.901E-02
DAV: 4 -0.242931800216E+04 0.44812E-04 -0.11019E-03 2319 0.230E-02 0.694E-02
DAV: 5 -0.242931796674E+04 0.35429E-04 -0.50995E-04 2103 0.231E-02 0.305E-02
DAV: 6 -0.242931795547E+04 0.11263E-04 -0.17979E-04 2031 0.122E-02 0.136E-02
DAV: 7 -0.242931795330E+04 0.21768E-05 -0.15810E-05 1131 0.558E-03
308 F= -.24293180E+04 E0= -.24294000E+04 d E =-.282909E-02
curvature: -6.77 expect dE=-0.575E-01 dE for cont linesearch -0.102E-05
trial: gam= 1.13389 g(F)= 0.849E-02 g(S)= 0.000E+00 ort =-0.140E-03 (trialstep = 0.415E+00)
search vector abs. value= 0.175E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931651445E+04 0.14410E-02 -0.24015E+00 1704 0.187E+00 0.327E-01
DAV: 2 -0.242932089262E+04 -0.43782E-02 -0.50470E-02 1932 0.246E-01 0.191E-01
DAV: 3 -0.242932061685E+04 0.27577E-03 -0.17106E-03 2112 0.443E-02 0.138E-01
DAV: 4 -0.242932061099E+04 0.58567E-05 -0.30223E-03 2427 0.431E-02 0.138E-01
DAV: 5 -0.242932040153E+04 0.20946E-03 -0.17515E-03 2193 0.393E-02 0.362E-02
DAV: 6 -0.242932041020E+04 -0.86683E-05 -0.31661E-04 2004 0.175E-02 0.251E-02
DAV: 7 -0.242932040361E+04 0.65893E-05 -0.39935E-05 1653 0.832E-03
309 F= -.24293204E+04 E0= -.24294031E+04 d E =-.245032E-02
trial-energy change: -0.002450 1 .order -0.002433 -0.003456 -0.001410
step: 0.7005(harm= 0.7005) dis= 0.00913 next Energy= -2429.320871 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931901790E+04 0.13923E-02 -0.11400E+00 1704 0.129E+00 0.228E-01
DAV: 2 -0.242932112005E+04 -0.21022E-02 -0.24159E-02 1932 0.170E-01 0.131E-01
DAV: 3 -0.242932099336E+04 0.12668E-03 -0.79722E-04 2112 0.310E-02 0.943E-02
DAV: 4 -0.242932098840E+04 0.49615E-05 -0.13180E-03 2400 0.301E-02 0.937E-02
DAV: 5 -0.242932089456E+04 0.93841E-04 -0.88167E-04 2175 0.277E-02 0.301E-02
DAV: 6 -0.242932089396E+04 0.59794E-06 -0.18384E-04 1995 0.127E-02 0.181E-02
DAV: 7 -0.242932089022E+04 0.37464E-05 -0.20192E-05 1167 0.619E-03
310 F= -.24293209E+04 E0= -.24294041E+04 d E =-.293692E-02
curvature: -7.37 expect dE=-0.599E-01 dE for cont linesearch -0.354E-07
trial: gam= 0.91169 g(F)= 0.812E-02 g(S)= 0.000E+00 ort =-0.290E-04 (trialstep = 0.472E+00)
search vector abs. value= 0.154E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931898817E+04 0.19058E-02 -0.27344E+00 1704 0.199E+00 0.358E-01
DAV: 2 -0.242932397516E+04 -0.49870E-02 -0.57580E-02 1932 0.262E-01 0.202E-01
DAV: 3 -0.242932362086E+04 0.35430E-03 -0.15112E-03 2094 0.461E-02 0.135E-01
DAV: 4 -0.242932365893E+04 -0.38065E-04 -0.28521E-03 2346 0.462E-02 0.148E-01
DAV: 5 -0.242932345346E+04 0.20547E-03 -0.26408E-03 2301 0.402E-02 0.623E-02
DAV: 6 -0.242932342717E+04 0.26287E-04 -0.49832E-04 2004 0.193E-02 0.267E-02
DAV: 7 -0.242932342293E+04 0.42408E-05 -0.63120E-05 1833 0.999E-03
311 F= -.24293234E+04 E0= -.24294067E+04 d E =-.253272E-02
trial-energy change: -0.002533 1 .order -0.002548 -0.003819 -0.001278
step: 0.7092(harm= 0.7092) dis= 0.00851 next Energy= -2429.323760 (dE=-0.287E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932258550E+04 0.84167E-03 -0.69131E-01 1704 0.100E+00 0.183E-01
DAV: 2 -0.242932386729E+04 -0.12818E-02 -0.14695E-02 1932 0.132E-01 0.101E-01
DAV: 3 -0.242932378069E+04 0.86601E-04 -0.36176E-04 2094 0.231E-02 0.669E-02
DAV: 4 -0.242932379328E+04 -0.12587E-04 -0.75661E-04 2328 0.236E-02 0.729E-02
DAV: 5 -0.242932374024E+04 0.53038E-04 -0.62250E-04 2292 0.197E-02 0.292E-02
DAV: 6 -0.242932373551E+04 0.47235E-05 -0.10814E-04 1734 0.916E-03 0.135E-02
DAV: 7 -0.242932373397E+04 0.15416E-05 -0.14377E-05 1104 0.513E-03
312 F= -.24293237E+04 E0= -.24294069E+04 d E =-.284376E-02
curvature: -6.74 expect dE=-0.592E-01 dE for cont linesearch -0.390E-07
trial: gam= 1.11210 g(F)= 0.878E-02 g(S)= 0.000E+00 ort =-0.298E-04 (trialstep = 0.402E+00)
search vector abs. value= 0.199E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932222141E+04 0.15141E-02 -0.25514E+00 1704 0.192E+00 0.345E-01
DAV: 2 -0.242932682453E+04 -0.46031E-02 -0.53533E-02 1941 0.252E-01 0.198E-01
DAV: 3 -0.242932652420E+04 0.30032E-03 -0.20196E-03 2130 0.477E-02 0.143E-01
DAV: 4 -0.242932649972E+04 0.24481E-04 -0.29375E-03 2382 0.435E-02 0.145E-01
DAV: 5 -0.242932632156E+04 0.17816E-03 -0.24556E-03 2238 0.409E-02 0.597E-02
DAV: 6 -0.242932629283E+04 0.28732E-04 -0.51898E-04 2004 0.203E-02 0.264E-02
DAV: 7 -0.242932628757E+04 0.52566E-05 -0.60200E-05 1833 0.100E-02
313 F= -.24293263E+04 E0= -.24294090E+04 d E =-.255360E-02
trial-energy change: -0.002554 1 .order -0.002566 -0.003512 -0.001621
step: 0.7458(harm= 0.7458) dis= 0.01024 next Energy= -2429.326995 (dE=-0.326E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932393559E+04 0.23572E-02 -0.18755E+00 1704 0.165E+00 0.298E-01
DAV: 2 -0.242932734647E+04 -0.34109E-02 -0.39613E-02 1941 0.217E-01 0.170E-01
DAV: 3 -0.242932713024E+04 0.21623E-03 -0.15381E-03 2130 0.415E-02 0.123E-01
DAV: 4 -0.242932710827E+04 0.21969E-04 -0.22211E-03 2391 0.375E-02 0.124E-01
DAV: 5 -0.242932697451E+04 0.13376E-03 -0.17638E-03 2247 0.353E-02 0.510E-02
DAV: 6 -0.242932695249E+04 0.22019E-04 -0.38993E-04 2022 0.178E-02 0.229E-02
DAV: 7 -0.242932694762E+04 0.48763E-05 -0.46519E-05 1806 0.900E-03
314 F= -.24293269E+04 E0= -.24294092E+04 d E =-.321365E-02
curvature: -8.49 expect dE=-0.747E-01 dE for cont linesearch -0.274E-07
trial: gam= 0.99430 g(F)= 0.880E-02 g(S)= 0.000E+00 ort =-0.253E-04 (trialstep = 0.456E+00)
search vector abs. value= 0.205E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932418115E+04 0.27713E-02 -0.33484E+00 1704 0.220E+00 0.388E-01
DAV: 2 -0.242933024979E+04 -0.60686E-02 -0.70047E-02 1932 0.288E-01 0.221E-01
DAV: 3 -0.242932980745E+04 0.44234E-03 -0.13122E-03 2067 0.469E-02 0.140E-01
DAV: 4 -0.242932975912E+04 0.48323E-04 -0.22113E-03 2121 0.537E-02 0.102E-01
DAV: 5 -0.242932962680E+04 0.13232E-03 -0.15737E-03 2166 0.347E-02 0.448E-02
DAV: 6 -0.242932962042E+04 0.63787E-05 -0.23947E-04 2004 0.140E-02 0.302E-02
DAV: 7 -0.242932961217E+04 0.82540E-05 -0.59049E-05 1635 0.897E-03
315 F= -.24293296E+04 E0= -.24294125E+04 d E =-.266455E-02
trial-energy change: -0.002665 1 .order -0.002665 -0.003998 -0.001331
step: 0.6829(harm= 0.6829) dis= 0.00964 next Energy= -2429.329944 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932858567E+04 0.10348E-02 -0.83439E-01 1704 0.110E+00 0.196E-01
DAV: 2 -0.242933012060E+04 -0.15349E-02 -0.17623E-02 1932 0.144E-01 0.110E-01
DAV: 3 -0.242933001363E+04 0.10696E-03 -0.31661E-04 2076 0.236E-02 0.694E-02
DAV: 4 -0.242933000391E+04 0.97224E-05 -0.53486E-04 2085 0.274E-02 0.488E-02
DAV: 5 -0.242932996995E+04 0.33954E-04 -0.34939E-04 2094 0.170E-02 0.206E-02
DAV: 6 -0.242932996796E+04 0.19966E-05 -0.45883E-05 1437 0.694E-03
316 F= -.24293300E+04 E0= -.24294132E+04 d E =-.302034E-02
curvature: -7.99 expect dE=-0.707E-01 dE for cont linesearch -0.107E-07
trial: gam= 0.96473 g(F)= 0.885E-02 g(S)= 0.000E+00 ort = 0.166E-04 (trialstep = 0.501E+00)
search vector abs. value= 0.200E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932658712E+04 0.33828E-02 -0.39326E+00 1704 0.238E+00 0.426E-01
DAV: 2 -0.242933366739E+04 -0.70803E-02 -0.82517E-02 1932 0.313E-01 0.241E-01
DAV: 3 -0.242933315125E+04 0.51614E-03 -0.21026E-03 2076 0.544E-02 0.156E-01
DAV: 4 -0.242933307205E+04 0.79196E-04 -0.30140E-03 2220 0.536E-02 0.120E-01
DAV: 5 -0.242933289389E+04 0.17816E-03 -0.19693E-03 2184 0.405E-02 0.420E-02
DAV: 6 -0.242933289655E+04 -0.26608E-05 -0.29407E-04 2031 0.171E-02 0.336E-02
DAV: 7 -0.242933288561E+04 0.10944E-04 -0.67056E-05 1680 0.940E-03 0.204E-02
DAV: 8 -0.242933288156E+04 0.40489E-05 -0.28574E-05 1293 0.696E-03
317 F= -.24293329E+04 E0= -.24294166E+04 d E =-.291360E-02
trial-energy change: -0.002914 1 .order -0.002912 -0.004442 -0.001382
step: 0.7274(harm= 0.7274) dis= 0.01002 next Energy= -2429.333192 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933187581E+04 0.10098E-02 -0.80290E-01 1704 0.108E+00 0.192E-01
DAV: 2 -0.242933333121E+04 -0.14554E-02 -0.16885E-02 1932 0.141E-01 0.108E-01
DAV: 3 -0.242933322207E+04 0.10914E-03 -0.38405E-04 2076 0.244E-02 0.698E-02
DAV: 4 -0.242933320290E+04 0.19166E-04 -0.50206E-04 2166 0.244E-02 0.490E-02
DAV: 5 -0.242933316928E+04 0.33628E-04 -0.28610E-04 2076 0.176E-02 0.157E-02
DAV: 6 -0.242933316934E+04 -0.61598E-07 -0.40575E-05 1554 0.731E-03
318 F= -.24293332E+04 E0= -.24294171E+04 d E =-.320138E-02
curvature: -8.21 expect dE=-0.776E-01 dE for cont linesearch -0.267E-05
trial: gam= 1.12455 g(F)= 0.945E-02 g(S)= 0.000E+00 ort =-0.255E-03 (trialstep = 0.417E+00)
search vector abs. value= 0.262E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933019195E+04 0.29773E-02 -0.35797E+00 1704 0.227E+00 0.405E-01
DAV: 2 -0.242933666788E+04 -0.64759E-02 -0.75303E-02 1932 0.298E-01 0.232E-01
DAV: 3 -0.242933622536E+04 0.44251E-03 -0.26826E-03 2139 0.533E-02 0.162E-01
DAV: 4 -0.242933623437E+04 -0.90088E-05 -0.49719E-03 2391 0.502E-02 0.165E-01
DAV: 5 -0.242933597252E+04 0.26185E-03 -0.26338E-03 2292 0.449E-02 0.584E-02
DAV: 6 -0.242933595672E+04 0.15808E-04 -0.49114E-04 2031 0.219E-02 0.291E-02
DAV: 7 -0.242933594949E+04 0.72247E-05 -0.63575E-05 1860 0.103E-02
319 F= -.24293359E+04 E0= -.24294196E+04 d E =-.278015E-02
trial-energy change: -0.002780 1 .order -0.002740 -0.003825 -0.001655
step: 0.6864(harm= 0.7356) dis= 0.01084 next Energy= -2429.336494 (dE=-0.332E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933411434E+04 0.18424E-02 -0.14894E+00 1704 0.146E+00 0.263E-01
DAV: 2 -0.242933684455E+04 -0.27302E-02 -0.31580E-02 1941 0.193E-01 0.150E-01
DAV: 3 -0.242933666815E+04 0.17640E-03 -0.12263E-03 2157 0.352E-02 0.108E-01
DAV: 4 -0.242933666544E+04 0.27071E-05 -0.21114E-03 2427 0.324E-02 0.108E-01
DAV: 5 -0.242933655409E+04 0.11136E-03 -0.10760E-03 2256 0.304E-02 0.380E-02
DAV: 6 -0.242933654649E+04 0.75988E-05 -0.22436E-04 2022 0.147E-02 0.191E-02
DAV: 7 -0.242933654269E+04 0.38015E-05 -0.25078E-05 1410 0.693E-03
320 F= -.24293365E+04 E0= -.24294199E+04 d E =-.337335E-02
curvature: -10.26 expect dE=-0.886E-01 dE for cont linesearch -0.691E-05
trial: gam= 0.81496 g(F)= 0.863E-02 g(S)= 0.000E+00 ort = 0.420E-03 (trialstep = 0.471E+00)
search vector abs. value= 0.183E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933407774E+04 0.24687E-02 -0.31969E+00 1704 0.215E+00 0.388E-01
DAV: 2 -0.242933994512E+04 -0.58674E-02 -0.68061E-02 1941 0.285E-01 0.226E-01
DAV: 3 -0.242933961024E+04 0.33489E-03 -0.31282E-03 2148 0.567E-02 0.177E-01
DAV: 4 -0.242933947934E+04 0.13090E-03 -0.41354E-03 2391 0.492E-02 0.151E-01
DAV: 5 -0.242933927162E+04 0.20772E-03 -0.21296E-03 2139 0.462E-02 0.515E-02
DAV: 6 -0.242933926037E+04 0.11241E-04 -0.54233E-04 2058 0.222E-02 0.288E-02
DAV: 7 -0.242933925184E+04 0.85351E-05 -0.64657E-05 1815 0.106E-02
321 F= -.24293393E+04 E0= -.24294229E+04 d E =-.270915E-02
trial-energy change: -0.002709 1 .order -0.002713 -0.004229 -0.001197
step: 0.6572(harm= 0.6572) dis= 0.00884 next Energy= -2429.339492 (dE=-0.295E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933863842E+04 0.62196E-03 -0.49883E-01 1704 0.849E-01 0.156E-01
DAV: 2 -0.242933957936E+04 -0.94094E-03 -0.10791E-02 1941 0.113E-01 0.891E-02
DAV: 3 -0.242933953002E+04 0.49342E-04 -0.46879E-04 2148 0.226E-02 0.692E-02
DAV: 4 -0.242933951183E+04 0.18187E-04 -0.61401E-04 2301 0.197E-02 0.601E-02
DAV: 5 -0.242933948101E+04 0.30825E-04 -0.35691E-04 2130 0.184E-02 0.220E-02
DAV: 6 -0.242933947795E+04 0.30587E-05 -0.87027E-05 1716 0.880E-03
322 F= -.24293395E+04 E0= -.24294233E+04 d E =-.293526E-02
curvature: -6.71 expect dE=-0.578E-01 dE for cont linesearch -0.154E-05
trial: gam= 1.06456 g(F)= 0.861E-02 g(S)= 0.000E+00 ort =-0.205E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.216E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933709269E+04 0.23883E-02 -0.31161E+00 1704 0.212E+00 0.380E-01
DAV: 2 -0.242934272812E+04 -0.56354E-02 -0.65067E-02 1932 0.278E-01 0.216E-01
DAV: 3 -0.242934234780E+04 0.38032E-03 -0.17125E-03 2076 0.488E-02 0.147E-01
DAV: 4 -0.242934238303E+04 -0.35235E-04 -0.28847E-03 2319 0.510E-02 0.151E-01
DAV: 5 -0.242934213306E+04 0.24998E-03 -0.23725E-03 2220 0.446E-02 0.569E-02
DAV: 6 -0.242934212550E+04 0.75585E-05 -0.51882E-04 1986 0.199E-02 0.308E-02
DAV: 7 -0.242934211672E+04 0.87756E-05 -0.60302E-05 1824 0.100E-02
323 F= -.24293421E+04 E0= -.24294261E+04 d E =-.263877E-02
trial-energy change: -0.002639 1 .order -0.002595 -0.003623 -0.001567
step: 0.7040(harm= 0.7607) dis= 0.01043 next Energy= -2429.342622 (dE=-0.314E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934060928E+04 0.15162E-02 -0.12418E+00 1704 0.134E+00 0.242E-01
DAV: 2 -0.242934288947E+04 -0.22802E-02 -0.26160E-02 1932 0.176E-01 0.136E-01
DAV: 3 -0.242934274103E+04 0.14844E-03 -0.63556E-04 2067 0.306E-02 0.916E-02
DAV: 4 -0.242934276541E+04 -0.24379E-04 -0.11554E-03 2310 0.329E-02 0.962E-02
DAV: 5 -0.242934266163E+04 0.10378E-03 -0.96762E-04 2247 0.280E-02 0.361E-02
DAV: 6 -0.242934265834E+04 0.32907E-05 -0.19729E-04 1968 0.124E-02 0.197E-02
DAV: 7 -0.242934265450E+04 0.38422E-05 -0.22235E-05 1212 0.642E-03
324 F= -.24293427E+04 E0= -.24294267E+04 d E =-.317655E-02
curvature: -9.49 expect dE=-0.807E-01 dE for cont linesearch -0.424E-05
trial: gam= 0.85896 g(F)= 0.850E-02 g(S)= 0.000E+00 ort = 0.311E-03 (trialstep = 0.486E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934029118E+04 0.23672E-02 -0.31450E+00 1704 0.213E+00 0.392E-01
DAV: 2 -0.242934602553E+04 -0.57344E-02 -0.66441E-02 1941 0.281E-01 0.215E-01
DAV: 3 -0.242934559081E+04 0.43473E-03 -0.14270E-03 2076 0.470E-02 0.140E-01
DAV: 4 -0.242934567971E+04 -0.88899E-04 -0.33936E-03 2337 0.547E-02 0.158E-01
DAV: 5 -0.242934538941E+04 0.29030E-03 -0.28441E-03 2265 0.426E-02 0.572E-02
DAV: 6 -0.242934538313E+04 0.62793E-05 -0.42973E-04 1995 0.184E-02 0.306E-02
DAV: 7 -0.242934537544E+04 0.76854E-05 -0.63717E-05 1878 0.102E-02
325 F= -.24293454E+04 E0= -.24294288E+04 d E =-.272094E-02
trial-energy change: -0.002721 1 .order -0.002725 -0.004261 -0.001189
step: 0.6743(harm= 0.6743) dis= 0.00914 next Energy= -2429.345610 (dE=-0.296E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934480275E+04 0.58037E-03 -0.47175E-01 1704 0.825E-01 0.155E-01
DAV: 2 -0.242934568103E+04 -0.87827E-03 -0.10111E-02 1950 0.110E-01 0.831E-02
DAV: 3 -0.242934561694E+04 0.64082E-04 -0.19871E-04 2076 0.184E-02 0.530E-02
DAV: 4 -0.242934562394E+04 -0.69952E-05 -0.43899E-04 2238 0.218E-02 0.541E-02
DAV: 5 -0.242934558705E+04 0.36888E-04 -0.34451E-04 2220 0.157E-02 0.202E-02
DAV: 6 -0.242934558589E+04 0.11648E-05 -0.50091E-05 1473 0.667E-03
326 F= -.24293456E+04 E0= -.24294287E+04 d E =-.293139E-02
curvature: -6.47 expect dE=-0.543E-01 dE for cont linesearch -0.147E-05
trial: gam= 1.07654 g(F)= 0.839E-02 g(S)= 0.000E+00 ort =-0.196E-03 (trialstep = 0.434E+00)
search vector abs. value= 0.203E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934320790E+04 0.23792E-02 -0.30267E+00 1704 0.209E+00 0.374E-01
DAV: 2 -0.242934868977E+04 -0.54819E-02 -0.63361E-02 1932 0.274E-01 0.209E-01
DAV: 3 -0.242934827226E+04 0.41751E-03 -0.11565E-03 2067 0.436E-02 0.132E-01
DAV: 4 -0.242934821231E+04 0.59954E-04 -0.19938E-03 2067 0.503E-02 0.840E-02
DAV: 5 -0.242934810495E+04 0.10736E-03 -0.11790E-03 2067 0.304E-02 0.321E-02
DAV: 6 -0.242934810102E+04 0.39284E-05 -0.99906E-05 1923 0.120E-02
327 F= -.24293481E+04 E0= -.24294315E+04 d E =-.251513E-02
trial-energy change: -0.002515 1 .order -0.002482 -0.003552 -0.001412
step: 0.7205(harm= 0.7205) dis= 0.01122 next Energy= -2429.348533 (dE=-0.295E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934638553E+04 0.17194E-02 -0.13168E+00 1704 0.138E+00 0.253E-01
DAV: 2 -0.242934881849E+04 -0.24330E-02 -0.27961E-02 1932 0.182E-01 0.140E-01
DAV: 3 -0.242934867177E+04 0.14671E-03 -0.84270E-04 2112 0.325E-02 0.994E-02
DAV: 4 -0.242934869501E+04 -0.23235E-04 -0.15822E-03 2436 0.329E-02 0.111E-01
DAV: 5 -0.242934857025E+04 0.12475E-03 -0.11505E-03 2238 0.293E-02 0.307E-02
DAV: 6 -0.242934857452E+04 -0.42614E-05 -0.17711E-04 1986 0.127E-02 0.197E-02
DAV: 7 -0.242934857081E+04 0.37079E-05 -0.22052E-05 1185 0.628E-03
328 F= -.24293486E+04 E0= -.24294322E+04 d E =-.298492E-02
curvature: -8.94 expect dE=-0.841E-01 dE for cont linesearch -0.700E-06
trial: gam= 1.05240 g(F)= 0.940E-02 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.426E+00)
search vector abs. value= 0.234E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934605087E+04 0.25236E-02 -0.32847E+00 1704 0.217E+00 0.390E-01
DAV: 2 -0.242935200415E+04 -0.59533E-02 -0.68773E-02 1932 0.285E-01 0.221E-01
DAV: 3 -0.242935154699E+04 0.45717E-03 -0.13228E-03 2067 0.475E-02 0.142E-01
DAV: 4 -0.242935158821E+04 -0.41225E-04 -0.27812E-03 2211 0.545E-02 0.143E-01
DAV: 5 -0.242935136916E+04 0.21905E-03 -0.24239E-03 2319 0.387E-02 0.599E-02
DAV: 6 -0.242935135159E+04 0.17570E-04 -0.36041E-04 2004 0.166E-02 0.303E-02
DAV: 7 -0.242935134388E+04 0.77153E-05 -0.66198E-05 1851 0.104E-02
329 F= -.24293513E+04 E0= -.24294353E+04 d E =-.277307E-02
trial-energy change: -0.002773 1 .order -0.002776 -0.003952 -0.001601
step: 0.7167(harm= 0.7167) dis= 0.01202 next Energy= -2429.351892 (dE=-0.332E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934937668E+04 0.19749E-02 -0.15231E+00 1704 0.148E+00 0.268E-01
DAV: 2 -0.242935216358E+04 -0.27869E-02 -0.32072E-02 1932 0.194E-01 0.150E-01
DAV: 3 -0.242935195497E+04 0.20861E-03 -0.61820E-04 2067 0.325E-02 0.961E-02
DAV: 4 -0.242935197219E+04 -0.17217E-04 -0.13521E-03 2211 0.374E-02 0.946E-02
DAV: 5 -0.242935187238E+04 0.99811E-04 -0.10840E-03 2337 0.261E-02 0.388E-02
DAV: 6 -0.242935186605E+04 0.63312E-05 -0.15140E-04 1941 0.110E-02 0.210E-02
DAV: 7 -0.242935186179E+04 0.42597E-05 -0.28727E-05 1302 0.710E-03
330 F= -.24293519E+04 E0= -.24294361E+04 d E =-.329098E-02
curvature: -9.05 expect dE=-0.843E-01 dE for cont linesearch -0.165E-05
trial: gam= 1.00386 g(F)= 0.931E-02 g(S)= 0.000E+00 ort =-0.207E-03 (trialstep = 0.463E+00)
search vector abs. value= 0.245E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934815666E+04 0.37094E-02 -0.39772E+00 1704 0.238E+00 0.430E-01
DAV: 2 -0.242935536530E+04 -0.72086E-02 -0.83652E-02 1932 0.314E-01 0.251E-01
DAV: 3 -0.242935491097E+04 0.45433E-03 -0.31649E-03 2112 0.611E-02 0.187E-01
DAV: 4 -0.242935484146E+04 0.69511E-04 -0.43340E-03 2409 0.554E-02 0.182E-01
DAV: 5 -0.242935455180E+04 0.28966E-03 -0.36101E-03 2211 0.505E-02 0.655E-02
DAV: 6 -0.242935453098E+04 0.20825E-04 -0.66349E-04 1995 0.241E-02 0.332E-02
DAV: 7 -0.242935452069E+04 0.10293E-04 -0.88068E-05 1950 0.121E-02 0.200E-02
DAV: 8 -0.242935451726E+04 0.34273E-05 -0.35974E-05 1671 0.799E-03
331 F= -.24293545E+04 E0= -.24294381E+04 d E =-.265547E-02
trial-energy change: -0.002655 1 .order -0.002676 -0.004218 -0.001134
step: 0.6337(harm= 0.6337) dis= 0.01120 next Energy= -2429.354747 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935382776E+04 0.69293E-03 -0.53815E-01 1704 0.877E-01 0.159E-01
DAV: 2 -0.242935480578E+04 -0.97802E-03 -0.11323E-02 1941 0.115E-01 0.918E-02
DAV: 3 -0.242935474344E+04 0.62340E-04 -0.37886E-04 2112 0.225E-02 0.673E-02
DAV: 4 -0.242935473656E+04 0.68836E-05 -0.57465E-04 2337 0.207E-02 0.665E-02
DAV: 5 -0.242935469350E+04 0.43060E-04 -0.47322E-04 2184 0.187E-02 0.243E-02
DAV: 6 -0.242935469030E+04 0.31965E-05 -0.96502E-05 1806 0.918E-03
332 F= -.24293547E+04 E0= -.24294379E+04 d E =-.282851E-02
curvature: -8.52 expect dE=-0.722E-01 dE for cont linesearch -0.318E-05
trial: gam= 0.89412 g(F)= 0.848E-02 g(S)= 0.000E+00 ort =-0.302E-03 (trialstep = 0.497E+00)
search vector abs. value= 0.204E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935121294E+04 0.34806E-02 -0.38670E+00 1704 0.235E+00 0.423E-01
DAV: 2 -0.242935814663E+04 -0.69337E-02 -0.80613E-02 1932 0.308E-01 0.240E-01
DAV: 3 -0.242935760269E+04 0.54394E-03 -0.15886E-03 2067 0.510E-02 0.151E-01
DAV: 4 -0.242935750109E+04 0.10160E-03 -0.23078E-03 2076 0.540E-02 0.973E-02
DAV: 5 -0.242935738596E+04 0.11513E-03 -0.15478E-03 2094 0.353E-02 0.433E-02
DAV: 6 -0.242935737771E+04 0.82529E-05 -0.21662E-04 2022 0.147E-02 0.309E-02
DAV: 7 -0.242935736920E+04 0.85074E-05 -0.62931E-05 1626 0.923E-03
333 F= -.24293574E+04 E0= -.24294407E+04 d E =-.267890E-02
trial-energy change: -0.002679 1 .order -0.002623 -0.004083 -0.001162
step: 0.6687(harm= 0.6952) dis= 0.01132 next Energy= -2429.357572 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935684491E+04 0.53279E-03 -0.45996E-01 1704 0.811E-01 0.149E-01
DAV: 2 -0.242935769533E+04 -0.85041E-03 -0.97504E-03 1932 0.107E-01 0.827E-02
DAV: 3 -0.242935763455E+04 0.60773E-04 -0.19016E-04 2067 0.180E-02 0.528E-02
DAV: 4 -0.242935763940E+04 -0.48483E-05 -0.39913E-04 2211 0.199E-02 0.512E-02
DAV: 5 -0.242935761027E+04 0.29135E-04 -0.32348E-04 2229 0.144E-02 0.210E-02
DAV: 6 -0.242935760826E+04 0.20073E-05 -0.47401E-05 1365 0.618E-03
334 F= -.24293576E+04 E0= -.24294410E+04 d E =-.291796E-02
curvature: -8.46 expect dE=-0.678E-01 dE for cont linesearch -0.368E-05
trial: gam= 0.87048 g(F)= 0.802E-02 g(S)= 0.000E+00 ort = 0.298E-03 (trialstep = 0.532E+00)
search vector abs. value= 0.163E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935473565E+04 0.28746E-02 -0.35345E+00 1704 0.225E+00 0.417E-01
DAV: 2 -0.242936110141E+04 -0.63658E-02 -0.74453E-02 1932 0.297E-01 0.240E-01
DAV: 3 -0.242936072293E+04 0.37848E-03 -0.38702E-03 2157 0.617E-02 0.194E-01
DAV: 4 -0.242936051903E+04 0.20389E-03 -0.47457E-03 2319 0.528E-02 0.157E-01
DAV: 5 -0.242936029884E+04 0.22020E-03 -0.22816E-03 2103 0.486E-02 0.546E-02
DAV: 6 -0.242936028258E+04 0.16252E-04 -0.61867E-04 2049 0.234E-02 0.304E-02
DAV: 7 -0.242936027208E+04 0.10507E-04 -0.68553E-05 1905 0.109E-02 0.190E-02
DAV: 8 -0.242936026752E+04 0.45535E-05 -0.26675E-05 1527 0.741E-03
335 F= -.24293603E+04 E0= -.24294444E+04 d E =-.265926E-02
trial-energy change: -0.002659 1 .order -0.002659 -0.004399 -0.000919
step: 0.6720(harm= 0.6720) dis= 0.01018 next Energy= -2429.360389 (dE=-0.278E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935997992E+04 0.29216E-03 -0.24669E-01 1704 0.595E-01 0.111E-01
DAV: 2 -0.242936042881E+04 -0.44889E-03 -0.52394E-03 1941 0.789E-02 0.639E-02
DAV: 3 -0.242936040254E+04 0.26267E-04 -0.29730E-04 2166 0.169E-02 0.523E-02
DAV: 4 -0.242936038506E+04 0.17480E-04 -0.32049E-04 1923 0.142E-02 0.411E-02
DAV: 5 -0.242936036972E+04 0.15340E-04 -0.16893E-04 2004 0.134E-02 0.158E-02
DAV: 6 -0.242936036750E+04 0.22189E-05 -0.48715E-05 1374 0.668E-03
336 F= -.24293604E+04 E0= -.24294447E+04 d E =-.275924E-02
curvature: -6.61 expect dE=-0.511E-01 dE for cont linesearch -0.349E-05
trial: gam= 1.04541 g(F)= 0.772E-02 g(S)= 0.000E+00 ort =-0.293E-03 (trialstep = 0.492E+00)
search vector abs. value= 0.185E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935753882E+04 0.28309E-02 -0.33057E+00 1704 0.217E+00 0.398E-01
DAV: 2 -0.242936346526E+04 -0.59264E-02 -0.68898E-02 1923 0.285E-01 0.224E-01
DAV: 3 -0.242936300811E+04 0.45715E-03 -0.13801E-03 2067 0.476E-02 0.143E-01
DAV: 4 -0.242936306213E+04 -0.54024E-04 -0.27556E-03 2175 0.548E-02 0.136E-01
DAV: 5 -0.242936281166E+04 0.25047E-03 -0.20955E-03 2220 0.416E-02 0.507E-02
DAV: 6 -0.242936280961E+04 0.20491E-05 -0.34675E-04 1995 0.164E-02 0.315E-02
DAV: 7 -0.242936279965E+04 0.99611E-05 -0.56342E-05 1779 0.938E-03
337 F= -.24293628E+04 E0= -.24294466E+04 d E =-.243215E-02
trial-energy change: -0.002432 1 .order -0.002383 -0.003652 -0.001113
step: 0.6784(harm= 0.7084) dis= 0.01138 next Energy= -2429.363013 (dE=-0.265E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936225737E+04 0.55224E-03 -0.47198E-01 1704 0.821E-01 0.154E-01
DAV: 2 -0.242936312691E+04 -0.86953E-03 -0.10019E-02 1923 0.109E-01 0.842E-02
DAV: 3 -0.242936306376E+04 0.63143E-04 -0.18179E-04 2067 0.183E-02 0.530E-02
DAV: 4 -0.242936305920E+04 0.45662E-05 -0.31743E-04 2085 0.207E-02 0.376E-02
DAV: 5 -0.242936303631E+04 0.22889E-04 -0.19576E-04 2058 0.136E-02 0.154E-02
DAV: 6 -0.242936303533E+04 0.98134E-06 -0.27382E-05 1203 0.549E-03
338 F= -.24293630E+04 E0= -.24294465E+04 d E =-.266783E-02
curvature: -8.67 expect dE=-0.690E-01 dE for cont linesearch -0.276E-05
trial: gam= 0.92966 g(F)= 0.796E-02 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.530E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936025005E+04 0.27863E-02 -0.34662E+00 1704 0.222E+00 0.418E-01
DAV: 2 -0.242936651625E+04 -0.62662E-02 -0.73028E-02 1932 0.294E-01 0.233E-01
DAV: 3 -0.242936604877E+04 0.46747E-03 -0.18723E-03 2094 0.515E-02 0.153E-01
DAV: 4 -0.242936616017E+04 -0.11140E-03 -0.44468E-03 2391 0.565E-02 0.185E-01
DAV: 5 -0.242936582471E+04 0.33546E-03 -0.36525E-03 2337 0.454E-02 0.594E-02
DAV: 6 -0.242936582703E+04 -0.23254E-05 -0.40103E-04 1995 0.199E-02 0.327E-02
DAV: 7 -0.242936581816E+04 0.88736E-05 -0.70753E-05 1887 0.107E-02
339 F= -.24293658E+04 E0= -.24294494E+04 d E =-.278283E-02
trial-energy change: -0.002783 1 .order -0.002726 -0.004333 -0.001119
step: 0.6918(harm= 0.7141) dis= 0.01170 next Energy= -2429.365991 (dE=-0.296E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936546268E+04 0.36435E-03 -0.32550E-01 1704 0.682E-01 0.132E-01
DAV: 2 -0.242936607557E+04 -0.61288E-03 -0.70235E-03 1941 0.909E-02 0.713E-02
DAV: 3 -0.242936603500E+04 0.40564E-04 -0.16782E-04 2076 0.158E-02 0.465E-02
DAV: 4 -0.242936604610E+04 -0.11095E-04 -0.42842E-04 2301 0.172E-02 0.542E-02
DAV: 5 -0.242936601661E+04 0.29489E-04 -0.30906E-04 2175 0.132E-02 0.170E-02
DAV: 6 -0.242936601671E+04 -0.96465E-07 -0.29667E-05 1410 0.573E-03
340 F= -.24293660E+04 E0= -.24294496E+04 d E =-.298138E-02
curvature: -7.24 expect dE=-0.567E-01 dE for cont linesearch -0.182E-05
trial: gam= 1.02932 g(F)= 0.784E-02 g(S)= 0.000E+00 ort = 0.206E-03 (trialstep = 0.507E+00)
search vector abs. value= 0.187E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936313782E+04 0.28788E-02 -0.35185E+00 1704 0.224E+00 0.413E-01
DAV: 2 -0.242936937510E+04 -0.62373E-02 -0.73440E-02 1941 0.294E-01 0.234E-01
DAV: 3 -0.242936886121E+04 0.51388E-03 -0.17287E-03 2067 0.518E-02 0.150E-01
DAV: 4 -0.242936882163E+04 0.39578E-04 -0.33324E-03 2220 0.567E-02 0.135E-01
DAV: 5 -0.242936864588E+04 0.17575E-03 -0.28401E-03 2301 0.408E-02 0.640E-02
DAV: 6 -0.242936862089E+04 0.24997E-04 -0.35215E-04 1986 0.177E-02 0.332E-02
DAV: 7 -0.242936861020E+04 0.10682E-04 -0.67777E-05 1887 0.108E-02 0.202E-02
DAV: 8 -0.242936860393E+04 0.62761E-05 -0.29083E-05 1680 0.803E-03
341 F= -.24293686E+04 E0= -.24294530E+04 d E =-.258722E-02
trial-energy change: -0.002587 1 .order -0.002623 -0.004081 -0.001164
step: 0.7094(harm= 0.7094) dis= 0.01286 next Energy= -2429.368872 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936793812E+04 0.67208E-03 -0.56105E-01 1704 0.894E-01 0.165E-01
DAV: 2 -0.242936893570E+04 -0.99757E-03 -0.11734E-02 1950 0.118E-01 0.932E-02
DAV: 3 -0.242936885171E+04 0.83984E-04 -0.26652E-04 2058 0.209E-02 0.591E-02
DAV: 4 -0.242936883702E+04 0.14697E-04 -0.44419E-04 2175 0.226E-02 0.448E-02
DAV: 5 -0.242936881365E+04 0.23371E-04 -0.34272E-04 2229 0.156E-02 0.215E-02
DAV: 6 -0.242936881087E+04 0.27783E-05 -0.47918E-05 1428 0.658E-03
342 F= -.24293688E+04 E0= -.24294535E+04 d E =-.279416E-02
curvature: -8.22 expect dE=-0.710E-01 dE for cont linesearch -0.584E-06
trial: gam= 1.13090 g(F)= 0.864E-02 g(S)= 0.000E+00 ort =-0.115E-03 (trialstep = 0.414E+00)
search vector abs. value= 0.247E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936650751E+04 0.23061E-02 -0.30548E+00 1704 0.208E+00 0.378E-01
DAV: 2 -0.242937194755E+04 -0.54400E-02 -0.63527E-02 1923 0.272E-01 0.218E-01
DAV: 3 -0.242937156721E+04 0.38034E-03 -0.17724E-03 2094 0.473E-02 0.148E-01
DAV: 4 -0.242937170073E+04 -0.13353E-03 -0.41526E-03 2454 0.517E-02 0.188E-01
DAV: 5 -0.242937132923E+04 0.37150E-03 -0.31119E-03 2328 0.432E-02 0.380E-02
DAV: 6 -0.242937136323E+04 -0.34002E-04 -0.25164E-04 1950 0.172E-02 0.279E-02
DAV: 7 -0.242937135676E+04 0.64728E-05 -0.48257E-05 1644 0.854E-03
343 F= -.24293714E+04 E0= -.24294557E+04 d E =-.254589E-02
trial-energy change: -0.002546 1 .order -0.002499 -0.003517 -0.001481
step: 0.6599(harm= 0.7142) dis= 0.01410 next Energy= -2429.371808 (dE=-0.300E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937013873E+04 0.12245E-02 -0.10849E+00 1704 0.124E+00 0.227E-01
DAV: 2 -0.242937209750E+04 -0.19588E-02 -0.22724E-02 1923 0.163E-01 0.129E-01
DAV: 3 -0.242937196102E+04 0.13648E-03 -0.55772E-04 2094 0.277E-02 0.854E-02
DAV: 4 -0.242937201164E+04 -0.50618E-04 -0.14845E-03 2391 0.315E-02 0.108E-01
DAV: 5 -0.242937188539E+04 0.12625E-03 -0.10743E-03 2328 0.249E-02 0.246E-02
DAV: 6 -0.242937189481E+04 -0.94117E-05 -0.91317E-05 1932 0.102E-02
344 F= -.24293719E+04 E0= -.24294559E+04 d E =-.308394E-02
curvature: -10.03 expect dE=-0.881E-01 dE for cont linesearch -0.169E-04
trial: gam= 0.86234 g(F)= 0.878E-02 g(S)= 0.000E+00 ort = 0.645E-03 (trialstep = 0.463E+00)
search vector abs. value= 0.194E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936991810E+04 0.19673E-02 -0.30485E+00 1704 0.208E+00 0.392E-01
DAV: 2 -0.242937537564E+04 -0.54575E-02 -0.64346E-02 1941 0.276E-01 0.220E-01
DAV: 3 -0.242937500654E+04 0.36910E-03 -0.21297E-03 2103 0.535E-02 0.156E-01
DAV: 4 -0.242937502612E+04 -0.19581E-04 -0.34956E-03 2427 0.518E-02 0.168E-01
DAV: 5 -0.242937473326E+04 0.29286E-03 -0.28860E-03 2265 0.453E-02 0.505E-02
DAV: 6 -0.242937473932E+04 -0.60624E-05 -0.48792E-04 1995 0.206E-02 0.303E-02
DAV: 7 -0.242937472989E+04 0.94368E-05 -0.66842E-05 1896 0.104E-02
345 F= -.24293747E+04 E0= -.24294582E+04 d E =-.283508E-02
trial-energy change: -0.002835 1 .order -0.002820 -0.004319 -0.001322
step: 0.6669(harm= 0.6669) dis= 0.01318 next Energy= -2429.375007 (dE=-0.311E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937404487E+04 0.69445E-03 -0.59316E-01 1704 0.919E-01 0.175E-01
DAV: 2 -0.242937512190E+04 -0.10770E-02 -0.12642E-02 1941 0.122E-01 0.965E-02
DAV: 3 -0.242937504678E+04 0.75127E-04 -0.37570E-04 2085 0.235E-02 0.663E-02
DAV: 4 -0.242937505498E+04 -0.82073E-05 -0.66597E-04 2355 0.238E-02 0.726E-02
DAV: 5 -0.242937499385E+04 0.61129E-04 -0.53437E-04 2247 0.203E-02 0.241E-02
DAV: 6 -0.242937499304E+04 0.81239E-06 -0.10969E-04 1914 0.951E-03 0.140E-02
DAV: 7 -0.242937499024E+04 0.28056E-05 -0.13759E-05 1149 0.507E-03
346 F= -.24293750E+04 E0= -.24294581E+04 d E =-.309543E-02
curvature: -6.92 expect dE=-0.632E-01 dE for cont linesearch -0.789E-06
trial: gam= 1.18250 g(F)= 0.913E-02 g(S)= 0.000E+00 ort =-0.149E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.279E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937351987E+04 0.14732E-02 -0.24640E+00 1704 0.187E+00 0.340E-01
DAV: 2 -0.242937788289E+04 -0.43630E-02 -0.51088E-02 1923 0.244E-01 0.196E-01
DAV: 3 -0.242937755273E+04 0.33016E-03 -0.14059E-03 2085 0.421E-02 0.131E-01
DAV: 4 -0.242937762407E+04 -0.71342E-04 -0.34699E-03 2382 0.456E-02 0.148E-01
DAV: 5 -0.242937737927E+04 0.24480E-03 -0.19113E-03 2346 0.359E-02 0.377E-02
DAV: 6 -0.242937739077E+04 -0.11498E-04 -0.21813E-04 2004 0.156E-02 0.240E-02
DAV: 7 -0.242937738522E+04 0.55496E-05 -0.38115E-05 1599 0.806E-03
347 F= -.24293774E+04 E0= -.24294610E+04 d E =-.239498E-02
trial-energy change: -0.002395 1 .order -0.002393 -0.003124 -0.001662
step: 0.7457(harm= 0.7457) dis= 0.01802 next Energy= -2429.378329 (dE=-0.334E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937329094E+04 0.40998E-02 -0.31873E+00 1704 0.213E+00 0.389E-01
DAV: 2 -0.242937894715E+04 -0.56562E-02 -0.66256E-02 1923 0.278E-01 0.222E-01
DAV: 3 -0.242937851441E+04 0.43274E-03 -0.17557E-03 2076 0.481E-02 0.146E-01
DAV: 4 -0.242937857811E+04 -0.63701E-04 -0.42395E-03 2346 0.522E-02 0.159E-01
DAV: 5 -0.242937829785E+04 0.28026E-03 -0.24661E-03 2355 0.398E-02 0.463E-02
DAV: 6 -0.242937830308E+04 -0.52273E-05 -0.26770E-04 2004 0.176E-02 0.278E-02
DAV: 7 -0.242937829471E+04 0.83676E-05 -0.54367E-05 1842 0.957E-03
348 F= -.24293783E+04 E0= -.24294626E+04 d E =-.330447E-02
curvature: -11.64 expect dE=-0.137E+00 dE for cont linesearch -0.157E-05
trial: gam= 1.11595 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.194E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.359E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937656555E+04 0.17375E-02 -0.28550E+00 1704 0.201E+00 0.370E-01
DAV: 2 -0.242938166250E+04 -0.50969E-02 -0.59570E-02 1932 0.263E-01 0.212E-01
DAV: 3 -0.242938128104E+04 0.38146E-03 -0.14899E-03 2076 0.457E-02 0.138E-01
DAV: 4 -0.242938133815E+04 -0.57119E-04 -0.36515E-03 2337 0.495E-02 0.146E-01
DAV: 5 -0.242938110846E+04 0.22969E-03 -0.22664E-03 2373 0.371E-02 0.456E-02
DAV: 6 -0.242938111117E+04 -0.27016E-05 -0.22748E-04 1986 0.160E-02 0.267E-02
DAV: 7 -0.242938110428E+04 0.68880E-05 -0.48213E-05 1725 0.885E-03
349 F= -.24293811E+04 E0= -.24294653E+04 d E =-.280957E-02
trial-energy change: -0.002810 1 .order -0.002794 -0.003851 -0.001737
step: 0.6066(harm= 0.6066) dis= 0.01637 next Energy= -2429.381802 (dE=-0.351E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937877330E+04 0.23379E-02 -0.19270E+00 1704 0.165E+00 0.305E-01
DAV: 2 -0.242938222734E+04 -0.34540E-02 -0.40281E-02 1941 0.216E-01 0.174E-01
DAV: 3 -0.242938197128E+04 0.25606E-03 -0.99008E-04 2076 0.375E-02 0.113E-01
DAV: 4 -0.242938201602E+04 -0.44740E-04 -0.24914E-03 2328 0.409E-02 0.122E-01
DAV: 5 -0.242938185646E+04 0.15956E-03 -0.15748E-03 2364 0.305E-02 0.378E-02
DAV: 6 -0.242938185872E+04 -0.22632E-05 -0.15345E-04 1977 0.131E-02 0.220E-02
DAV: 7 -0.242938185398E+04 0.47430E-05 -0.32151E-05 1482 0.733E-03
350 F= -.24293819E+04 E0= -.24294659E+04 d E =-.355927E-02
curvature: -9.43 expect dE=-0.963E-01 dE for cont linesearch -0.775E-06
trial: gam= 0.81291 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.172E-03 (trialstep = 0.388E+00)
search vector abs. value= 0.248E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938045658E+04 0.14021E-02 -0.26796E+00 1704 0.195E+00 0.366E-01
DAV: 2 -0.242938523807E+04 -0.47815E-02 -0.56020E-02 1932 0.257E-01 0.206E-01
DAV: 3 -0.242938488732E+04 0.35075E-03 -0.15729E-03 2094 0.470E-02 0.141E-01
DAV: 4 -0.242938498837E+04 -0.10105E-03 -0.34398E-03 2454 0.500E-02 0.174E-01
DAV: 5 -0.242938466125E+04 0.32711E-03 -0.27593E-03 2292 0.420E-02 0.403E-02
DAV: 6 -0.242938468460E+04 -0.23342E-04 -0.33750E-04 1986 0.179E-02 0.280E-02
DAV: 7 -0.242938467711E+04 0.74841E-05 -0.54993E-05 1725 0.895E-03
351 F= -.24293847E+04 E0= -.24294683E+04 d E =-.282313E-02
trial-energy change: -0.002823 1 .order -0.002774 -0.004013 -0.001534
step: 0.5908(harm= 0.6277) dis= 0.01328 next Energy= -2429.385086 (dE=-0.323E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938395532E+04 0.72928E-03 -0.73575E-01 1704 0.102E+00 0.194E-01
DAV: 2 -0.242938528368E+04 -0.13284E-02 -0.15518E-02 1941 0.135E-01 0.108E-01
DAV: 3 -0.242938518377E+04 0.99915E-04 -0.39413E-04 2085 0.246E-02 0.717E-02
DAV: 4 -0.242938521351E+04 -0.29744E-04 -0.92719E-04 2427 0.275E-02 0.879E-02
DAV: 5 -0.242938512375E+04 0.89764E-04 -0.73022E-04 2283 0.221E-02 0.236E-02
DAV: 6 -0.242938512751E+04 -0.37622E-05 -0.10575E-04 1914 0.971E-03 0.155E-02
DAV: 7 -0.242938512454E+04 0.29688E-05 -0.15881E-05 1113 0.514E-03
352 F= -.24293851E+04 E0= -.24294684E+04 d E =-.327056E-02
curvature: -7.34 expect dE=-0.597E-01 dE for cont linesearch -0.849E-05
trial: gam= 0.78618 g(F)= 0.814E-02 g(S)= 0.000E+00 ort = 0.536E-03 (trialstep = 0.428E+00)
search vector abs. value= 0.162E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938454210E+04 0.58541E-03 -0.21128E+00 1704 0.173E+00 0.327E-01
DAV: 2 -0.242938830546E+04 -0.37634E-02 -0.44602E-02 1941 0.229E-01 0.188E-01
DAV: 3 -0.242938802418E+04 0.28128E-03 -0.19886E-03 2112 0.453E-02 0.130E-01
DAV: 4 -0.242938795577E+04 0.68408E-04 -0.23533E-03 2310 0.397E-02 0.111E-01
DAV: 5 -0.242938789430E+04 0.61473E-04 -0.18667E-03 2274 0.355E-02 0.703E-02
DAV: 6 -0.242938784061E+04 0.53693E-04 -0.39800E-04 2058 0.185E-02 0.240E-02
DAV: 7 -0.242938783867E+04 0.19373E-05 -0.54486E-05 1797 0.912E-03
353 F= -.24293878E+04 E0= -.24294717E+04 d E =-.271413E-02
trial-energy change: -0.002714 1 .order -0.002686 -0.003665 -0.001708
step: 0.8019(harm= 0.8019) dis= 0.01492 next Energy= -2429.388556 (dE=-0.343E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938603597E+04 0.18046E-02 -0.16076E+00 1704 0.151E+00 0.287E-01
DAV: 2 -0.242938892007E+04 -0.28841E-02 -0.34072E-02 1941 0.200E-01 0.165E-01
DAV: 3 -0.242938870970E+04 0.21037E-03 -0.15418E-03 2112 0.400E-02 0.114E-01
DAV: 4 -0.242938865844E+04 0.51257E-04 -0.18352E-03 2337 0.349E-02 0.981E-02
DAV: 5 -0.242938860486E+04 0.53583E-04 -0.13958E-03 2265 0.315E-02 0.600E-02
DAV: 6 -0.242938856585E+04 0.39005E-04 -0.30666E-04 2058 0.163E-02 0.212E-02
DAV: 7 -0.242938856343E+04 0.24221E-05 -0.41656E-05 1698 0.814E-03
354 F= -.24293886E+04 E0= -.24294730E+04 d E =-.343889E-02
curvature: -7.60 expect dE=-0.788E-01 dE for cont linesearch -0.804E-06
trial: gam= 1.39728 g(F)= 0.104E-01 g(S)= 0.000E+00 ort =-0.131E-03 (trialstep = 0.250E+00)
search vector abs. value= 0.327E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938839721E+04 0.16864E-03 -0.14207E+00 1704 0.142E+00 0.262E-01
DAV: 2 -0.242939092457E+04 -0.25274E-02 -0.29443E-02 1932 0.185E-01 0.151E-01
DAV: 3 -0.242939073957E+04 0.18501E-03 -0.83376E-04 2067 0.334E-02 0.988E-02
DAV: 4 -0.242939071253E+04 0.27040E-04 -0.10064E-03 2085 0.323E-02 0.732E-02
DAV: 5 -0.242939064329E+04 0.69236E-04 -0.61927E-04 2058 0.247E-02 0.228E-02
DAV: 6 -0.242939064477E+04 -0.14837E-05 -0.10491E-04 1941 0.105E-02 0.201E-02
DAV: 7 -0.242939064053E+04 0.42471E-05 -0.23957E-05 1077 0.564E-03
355 F= -.24293906E+04 E0= -.24294751E+04 d E =-.207710E-02
trial-energy change: -0.002077 1 .order -0.002075 -0.002543 -0.001607
step: 0.6783(harm= 0.6783) dis= 0.01776 next Energy= -2429.392017 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938554024E+04 0.51045E-02 -0.41811E+00 1704 0.243E+00 0.448E-01
DAV: 2 -0.242939293944E+04 -0.73992E-02 -0.86505E-02 1932 0.318E-01 0.259E-01
DAV: 3 -0.242939239049E+04 0.54895E-03 -0.26243E-03 2067 0.576E-02 0.171E-01
DAV: 4 -0.242939231118E+04 0.79312E-04 -0.35972E-03 2211 0.560E-02 0.136E-01
DAV: 5 -0.242939211684E+04 0.19434E-03 -0.26245E-03 2184 0.446E-02 0.555E-02
DAV: 6 -0.242939210821E+04 0.86280E-05 -0.40100E-04 1995 0.192E-02 0.342E-02
DAV: 7 -0.242939209551E+04 0.12697E-04 -0.62584E-05 1779 0.104E-02 0.204E-02
DAV: 8 -0.242939209229E+04 0.32261E-05 -0.35470E-05 1518 0.733E-03
356 F= -.24293921E+04 E0= -.24294766E+04 d E =-.352886E-02
curvature: -10.89 expect dE=-0.127E+00 dE for cont linesearch -0.671E-05
trial: gam= 0.95167 g(F)= 0.117E-01 g(S)= 0.000E+00 ort = 0.449E-03 (trialstep = 0.335E+00)
search vector abs. value= 0.308E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939137346E+04 0.72205E-03 -0.24336E+00 1704 0.186E+00 0.347E-01
DAV: 2 -0.242939566067E+04 -0.42872E-02 -0.50347E-02 1941 0.243E-01 0.195E-01
DAV: 3 -0.242939531588E+04 0.34479E-03 -0.94212E-04 2067 0.402E-02 0.122E-01
DAV: 4 -0.242939534640E+04 -0.30519E-04 -0.22825E-03 2229 0.478E-02 0.122E-01
DAV: 5 -0.242939517086E+04 0.17554E-03 -0.14126E-03 2301 0.304E-02 0.330E-02
DAV: 6 -0.242939517877E+04 -0.79103E-05 -0.10658E-04 1941 0.121E-02 0.216E-02
DAV: 7 -0.242939517503E+04 0.37413E-05 -0.44722E-05 1716 0.840E-03
357 F= -.24293952E+04 E0= -.24294792E+04 d E =-.308274E-02
trial-energy change: -0.003083 1 .order -0.003111 -0.004063 -0.002158
step: 0.7156(harm= 0.7156) dis= 0.01794 next Energy= -2429.396426 (dE=-0.433E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939142784E+04 0.37509E-02 -0.31245E+00 1704 0.210E+00 0.394E-01
DAV: 2 -0.242939691954E+04 -0.54917E-02 -0.64631E-02 1941 0.275E-01 0.221E-01
DAV: 3 -0.242939646563E+04 0.45391E-03 -0.11803E-03 2076 0.459E-02 0.137E-01
DAV: 4 -0.242939641929E+04 0.46339E-04 -0.23715E-03 2157 0.537E-02 0.114E-01
DAV: 5 -0.242939628160E+04 0.13769E-03 -0.15203E-03 2283 0.320E-02 0.412E-02
DAV: 6 -0.242939627800E+04 0.35993E-05 -0.12951E-04 1959 0.134E-02 0.248E-02
DAV: 7 -0.242939627133E+04 0.66733E-05 -0.54630E-05 1878 0.982E-03
358 F= -.24293963E+04 E0= -.24294795E+04 d E =-.417904E-02
curvature: -9.11 expect dE=-0.119E+00 dE for cont linesearch -0.576E-05
trial: gam= 1.22340 g(F)= 0.130E-01 g(S)= 0.000E+00 ort =-0.442E-03 (trialstep = 0.268E+00)
search vector abs. value= 0.474E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939519170E+04 0.10863E-02 -0.23765E+00 1704 0.183E+00 0.336E-01
DAV: 2 -0.242939939196E+04 -0.42003E-02 -0.48911E-02 1923 0.238E-01 0.191E-01
DAV: 3 -0.242939906897E+04 0.32299E-03 -0.89149E-04 2058 0.387E-02 0.119E-01
DAV: 4 -0.242939903152E+04 0.37448E-04 -0.16801E-03 2139 0.454E-02 0.865E-02
DAV: 5 -0.242939895721E+04 0.74314E-04 -0.11360E-03 2265 0.270E-02 0.384E-02
DAV: 6 -0.242939895116E+04 0.60455E-05 -0.12308E-04 1932 0.111E-02 0.227E-02
DAV: 7 -0.242939894677E+04 0.43922E-05 -0.38176E-05 1356 0.730E-03
359 F= -.24293989E+04 E0= -.24294822E+04 d E =-.267544E-02
trial-energy change: -0.002675 1 .order -0.002677 -0.003347 -0.002007
step: 0.6691(harm= 0.6691) dis= 0.02114 next Energy= -2429.400450 (dE=-0.418E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939219655E+04 0.67546E-02 -0.53233E+00 1704 0.274E+00 0.504E-01
DAV: 2 -0.242940159501E+04 -0.93985E-02 -0.10969E-01 1932 0.356E-01 0.287E-01
DAV: 3 -0.242940086466E+04 0.73035E-03 -0.20691E-03 2058 0.585E-02 0.179E-01
DAV: 4 -0.242940078485E+04 0.79806E-04 -0.38847E-03 2130 0.684E-02 0.128E-01
DAV: 5 -0.242940060563E+04 0.17922E-03 -0.25598E-03 2229 0.414E-02 0.565E-02
DAV: 6 -0.242940059426E+04 0.11373E-04 -0.30133E-04 2058 0.169E-02 0.357E-02
DAV: 7 -0.242940058295E+04 0.11312E-04 -0.90234E-05 1905 0.107E-02 0.218E-02
DAV: 8 -0.242940057862E+04 0.43274E-05 -0.35174E-05 1518 0.721E-03
360 F= -.24294006E+04 E0= -.24294840E+04 d E =-.430729E-02
curvature: -12.69 expect dE=-0.165E+00 dE for cont linesearch -0.176E-04
trial: gam= 0.77947 g(F)= 0.130E-01 g(S)= 0.000E+00 ort = 0.811E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.302E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939977616E+04 0.80679E-03 -0.25950E+00 1704 0.191E+00 0.365E-01
DAV: 2 -0.242940439151E+04 -0.46154E-02 -0.54550E-02 1941 0.253E-01 0.203E-01
DAV: 3 -0.242940401532E+04 0.37619E-03 -0.12325E-03 2076 0.463E-02 0.133E-01
DAV: 4 -0.242940414539E+04 -0.13007E-03 -0.31374E-03 2373 0.505E-02 0.169E-01
DAV: 5 -0.242940381558E+04 0.32981E-03 -0.26804E-03 2292 0.407E-02 0.412E-02
DAV: 6 -0.242940383623E+04 -0.20648E-04 -0.29858E-04 2004 0.167E-02 0.282E-02
DAV: 7 -0.242940382808E+04 0.81522E-05 -0.54636E-05 1725 0.902E-03
361 F= -.24294038E+04 E0= -.24294878E+04 d E =-.324946E-02
trial-energy change: -0.003249 1 .order -0.003261 -0.004753 -0.001769
step: 0.5548(harm= 0.5548) dis= 0.01393 next Energy= -2429.404364 (dE=-0.379E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242940290669E+04 0.92954E-03 -0.91349E-01 1704 0.114E+00 0.219E-01
DAV: 2 -0.242940454898E+04 -0.16423E-02 -0.19381E-02 1959 0.151E-01 0.121E-01
DAV: 3 -0.242940441487E+04 0.13411E-03 -0.42253E-04 2076 0.278E-02 0.777E-02
DAV: 4 -0.242940445065E+04 -0.35773E-04 -0.10219E-03 2256 0.306E-02 0.899E-02
DAV: 5 -0.242940434875E+04 0.10190E-03 -0.80581E-04 2247 0.238E-02 0.268E-02
DAV: 6 -0.242940435136E+04 -0.26166E-05 -0.11511E-04 1923 0.994E-03 0.172E-02
DAV: 7 -0.242940434777E+04 0.35961E-05 -0.20279E-05 1185 0.580E-03
362 F= -.24294043E+04 E0= -.24294886E+04 d E =-.376915E-02
curvature: -6.14 expect dE=-0.594E-01 dE for cont linesearch -0.298E-07
trial: gam= 0.79982 g(F)= 0.968E-02 g(S)= 0.000E+00 ort = 0.383E-04 (trialstep = 0.390E+00)
search vector abs. value= 0.203E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242940373829E+04 0.61307E-03 -0.21698E+00 1704 0.175E+00 0.333E-01
DAV: 2 -0.242940761627E+04 -0.38780E-02 -0.45610E-02 1941 0.231E-01 0.188E-01
DAV: 3 -0.242940735032E+04 0.26596E-03 -0.14622E-03 2094 0.447E-02 0.134E-01
DAV: 4 -0.242940735762E+04 -0.73085E-05 -0.23547E-03 2391 0.436E-02 0.137E-01
DAV: 5 -0.242940718088E+04 0.17675E-03 -0.21052E-03 2256 0.377E-02 0.521E-02
DAV: 6 -0.242940716816E+04 0.12721E-04 -0.40853E-04 2004 0.176E-02 0.257E-02
DAV: 7 -0.242940716272E+04 0.54321E-05 -0.51336E-05 1653 0.916E-03
363 F= -.24294072E+04 E0= -.24294911E+04 d E =-.281496E-02
trial-energy change: -0.002815 1 .order -0.002808 -0.003781 -0.001834
step: 0.7565(harm= 0.7565) dis= 0.01520 next Energy= -2429.408019 (dE=-0.367E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242940493450E+04 0.22337E-02 -0.19259E+00 1704 0.165E+00 0.316E-01
DAV: 2 -0.242940840081E+04 -0.34663E-02 -0.40665E-02 1941 0.218E-01 0.178E-01
DAV: 3 -0.242940817151E+04 0.22929E-03 -0.13511E-03 2094 0.428E-02 0.127E-01
DAV: 4 -0.242940816580E+04 0.57182E-05 -0.20911E-03 2382 0.411E-02 0.127E-01
DAV: 5 -0.242940801638E+04 0.14942E-03 -0.18295E-03 2238 0.359E-02 0.505E-02
DAV: 6 -0.242940800137E+04 0.15008E-04 -0.38449E-04 2031 0.170E-02 0.245E-02
DAV: 7 -0.242940799612E+04 0.52466E-05 -0.48262E-05 1743 0.890E-03
364 F= -.24294080E+04 E0= -.24294915E+04 d E =-.364835E-02
curvature: -7.91 expect dE=-0.890E-01 dE for cont linesearch -0.752E-06
trial: gam= 1.14797 g(F)= 0.113E-01 g(S)= 0.000E+00 ort =-0.139E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.278E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242940720741E+04 0.79396E-03 -0.22621E+00 1704 0.179E+00 0.336E-01
DAV: 2 -0.242941127590E+04 -0.40685E-02 -0.47528E-02 1941 0.235E-01 0.187E-01
DAV: 3 -0.242941097137E+04 0.30453E-03 -0.93202E-04 2076 0.384E-02 0.117E-01
DAV: 4 -0.242941097405E+04 -0.26786E-05 -0.21451E-03 2211 0.446E-02 0.106E-01
DAV: 5 -0.242941085659E+04 0.11746E-03 -0.13939E-03 2310 0.275E-02 0.378E-02
DAV: 6 -0.242941085536E+04 0.12312E-05 -0.12327E-04 1923 0.117E-02 0.227E-02
DAV: 7 -0.242941085081E+04 0.45513E-05 -0.38714E-05 1419 0.768E-03
365 F= -.24294109E+04 E0= -.24294943E+04 d E =-.285468E-02
trial-energy change: -0.002855 1 .order -0.002858 -0.003746 -0.001970
step: 0.7118(harm= 0.7118) dis= 0.01680 next Energy= -2429.411946 (dE=-0.395E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242940748825E+04 0.33671E-02 -0.27836E+00 1704 0.198E+00 0.373E-01
DAV: 2 -0.242941248935E+04 -0.50011E-02 -0.58451E-02 1941 0.261E-01 0.207E-01
DAV: 3 -0.242941210603E+04 0.38332E-03 -0.10911E-03 2067 0.425E-02 0.129E-01
DAV: 4 -0.242941204746E+04 0.58577E-04 -0.20145E-03 2130 0.491E-02 0.896E-02
DAV: 5 -0.242941196995E+04 0.77510E-04 -0.13178E-03 2247 0.278E-02 0.415E-02
DAV: 6 -0.242941196193E+04 0.80113E-05 -0.13879E-04 1977 0.118E-02 0.254E-02
DAV: 7 -0.242941195620E+04 0.57359E-05 -0.44754E-05 1428 0.822E-03
366 F= -.24294120E+04 E0= -.24294955E+04 d E =-.396008E-02
curvature: -8.93 expect dE=-0.109E+00 dE for cont linesearch -0.217E-06
trial: gam= 1.03997 g(F)= 0.123E-01 g(S)= 0.000E+00 ort =-0.822E-04 (trialstep = 0.367E+00)
search vector abs. value= 0.313E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941037333E+04 0.15886E-02 -0.30065E+00 1704 0.206E+00 0.391E-01
DAV: 2 -0.242941579017E+04 -0.54168E-02 -0.63334E-02 1950 0.272E-01 0.217E-01
DAV: 3 -0.242941538066E+04 0.40951E-03 -0.14053E-03 2067 0.471E-02 0.140E-01
DAV: 4 -0.242941550067E+04 -0.12001E-03 -0.33353E-03 2256 0.547E-02 0.159E-01
DAV: 5 -0.242941518252E+04 0.31814E-03 -0.23096E-03 2292 0.409E-02 0.413E-02
DAV: 6 -0.242941519883E+04 -0.16307E-04 -0.26123E-04 1986 0.162E-02 0.294E-02
DAV: 7 -0.242941519029E+04 0.85420E-05 -0.60790E-05 1689 0.908E-03
367 F= -.24294152E+04 E0= -.24294992E+04 d E =-.323409E-02
trial-energy change: -0.003234 1 .order -0.003189 -0.004461 -0.001917
step: 0.6018(harm= 0.6429) dis= 0.01532 next Energy= -2429.415817 (dE=-0.386E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941387048E+04 0.13284E-02 -0.12386E+00 1704 0.132E+00 0.253E-01
DAV: 2 -0.242941612120E+04 -0.22507E-02 -0.26268E-02 1950 0.175E-01 0.140E-01
DAV: 3 -0.242941595426E+04 0.16694E-03 -0.58671E-04 2067 0.308E-02 0.892E-02
DAV: 4 -0.242941598597E+04 -0.31707E-04 -0.12010E-03 2157 0.350E-02 0.921E-02
DAV: 5 -0.242941587865E+04 0.10732E-03 -0.92061E-04 2274 0.262E-02 0.325E-02
DAV: 6 -0.242941587845E+04 0.19660E-06 -0.14154E-04 1968 0.109E-02 0.203E-02
DAV: 7 -0.242941587390E+04 0.45526E-05 -0.26123E-05 1185 0.620E-03
368 F= -.24294159E+04 E0= -.24295001E+04 d E =-.391770E-02
curvature: -8.09 expect dE=-0.813E-01 dE for cont linesearch -0.695E-05
trial: gam= 0.76880 g(F)= 0.101E-01 g(S)= 0.000E+00 ort = 0.519E-03 (trialstep = 0.414E+00)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941504290E+04 0.83555E-03 -0.24008E+00 1704 0.185E+00 0.357E-01
DAV: 2 -0.242941942504E+04 -0.43821E-02 -0.51270E-02 1941 0.245E-01 0.200E-01
DAV: 3 -0.242941913684E+04 0.28821E-03 -0.20466E-03 2139 0.478E-02 0.145E-01
DAV: 4 -0.242941914413E+04 -0.72987E-05 -0.33249E-03 2463 0.444E-02 0.154E-01
DAV: 5 -0.242941892551E+04 0.21862E-03 -0.20876E-03 2238 0.400E-02 0.446E-02
DAV: 6 -0.242941893071E+04 -0.51903E-05 -0.38043E-04 2004 0.186E-02 0.275E-02
DAV: 7 -0.242941892211E+04 0.85935E-05 -0.48123E-05 1617 0.889E-03
369 F= -.24294189E+04 E0= -.24295028E+04 d E =-.304821E-02
trial-energy change: -0.003048 1 .order -0.003041 -0.004322 -0.001761
step: 0.6979(harm= 0.6979) dis= 0.01376 next Energy= -2429.419521 (dE=-0.365E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941767917E+04 0.12515E-02 -0.11349E+00 1704 0.127E+00 0.248E-01
DAV: 2 -0.242941976873E+04 -0.20896E-02 -0.24378E-02 1941 0.169E-01 0.137E-01
DAV: 3 -0.242941962652E+04 0.14221E-03 -0.85929E-04 2130 0.325E-02 0.961E-02
DAV: 4 -0.242941964695E+04 -0.20429E-04 -0.16250E-03 2427 0.311E-02 0.108E-01
DAV: 5 -0.242941953265E+04 0.11430E-03 -0.10244E-03 2274 0.275E-02 0.310E-02
DAV: 6 -0.242941953513E+04 -0.24801E-05 -0.17541E-04 2013 0.128E-02 0.191E-02
DAV: 7 -0.242941953057E+04 0.45578E-05 -0.22803E-05 1194 0.643E-03
370 F= -.24294195E+04 E0= -.24295030E+04 d E =-.365667E-02
curvature: -6.54 expect dE=-0.643E-01 dE for cont linesearch -0.431E-07
trial: gam= 1.07912 g(F)= 0.983E-02 g(S)= 0.000E+00 ort =-0.359E-04 (trialstep = 0.387E+00)
search vector abs. value= 0.238E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941808798E+04 0.14471E-02 -0.25786E+00 1704 0.191E+00 0.362E-01
DAV: 2 -0.242942278508E+04 -0.46971E-02 -0.54666E-02 1941 0.252E-01 0.201E-01
DAV: 3 -0.242942242950E+04 0.35558E-03 -0.12281E-03 2076 0.443E-02 0.128E-01
DAV: 4 -0.242942241951E+04 0.99914E-05 -0.20859E-03 2076 0.459E-02 0.982E-02
DAV: 5 -0.242942228195E+04 0.13756E-03 -0.13014E-03 2076 0.319E-02 0.302E-02
DAV: 6 -0.242942228134E+04 0.60776E-06 -0.12523E-04 1977 0.130E-02 0.240E-02
DAV: 7 -0.242942227651E+04 0.48309E-05 -0.44930E-05 1635 0.825E-03
371 F= -.24294223E+04 E0= -.24295055E+04 d E =-.274594E-02
trial-energy change: -0.002746 1 .order -0.002737 -0.003795 -0.001679
step: 0.6948(harm= 0.6948) dis= 0.01473 next Energy= -2429.422933 (dE=-0.340E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942024648E+04 0.20349E-02 -0.16229E+00 1704 0.152E+00 0.289E-01
DAV: 2 -0.242942321321E+04 -0.29667E-02 -0.34478E-02 1941 0.200E-01 0.160E-01
DAV: 3 -0.242942300294E+04 0.21027E-03 -0.96443E-04 2085 0.361E-02 0.106E-01
DAV: 4 -0.242942305413E+04 -0.51187E-04 -0.22386E-03 2391 0.371E-02 0.125E-01
DAV: 5 -0.242942290383E+04 0.15029E-03 -0.16056E-03 2346 0.303E-02 0.409E-02
DAV: 6 -0.242942290227E+04 0.15695E-05 -0.18114E-04 1986 0.136E-02 0.219E-02
DAV: 7 -0.242942289743E+04 0.48384E-05 -0.34328E-05 1491 0.755E-03
372 F= -.24294229E+04 E0= -.24295061E+04 d E =-.336685E-02
curvature: -8.44 expect dE=-0.919E-01 dE for cont linesearch -0.139E-05
trial: gam= 1.01514 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.198E-03 (trialstep = 0.418E+00)
search vector abs. value= 0.256E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942067960E+04 0.22227E-02 -0.32709E+00 1704 0.215E+00 0.405E-01
DAV: 2 -0.242942663404E+04 -0.59544E-02 -0.69434E-02 1950 0.284E-01 0.230E-01
DAV: 3 -0.242942630491E+04 0.32913E-03 -0.30809E-03 2139 0.574E-02 0.179E-01
DAV: 4 -0.242942619868E+04 0.10623E-03 -0.43547E-03 2355 0.512E-02 0.159E-01
DAV: 5 -0.242942595529E+04 0.24339E-03 -0.21062E-03 2157 0.459E-02 0.475E-02
DAV: 6 -0.242942595504E+04 0.24827E-06 -0.52080E-04 2049 0.215E-02 0.303E-02
DAV: 7 -0.242942594441E+04 0.10631E-04 -0.66396E-05 1887 0.104E-02 0.185E-02
DAV: 8 -0.242942594022E+04 0.41873E-05 -0.22311E-05 1410 0.681E-03
373 F= -.24294259E+04 E0= -.24295097E+04 d E =-.304280E-02
trial-energy change: -0.003043 1 .order -0.003084 -0.004463 -0.001705
step: 0.7236(harm= 0.6760) dis= 0.01574 next Energy= -2429.426548 (dE=-0.365E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942356738E+04 0.23770E-02 -0.17528E+00 1704 0.157E+00 0.297E-01
DAV: 2 -0.242942674934E+04 -0.31820E-02 -0.37144E-02 1950 0.208E-01 0.169E-01
DAV: 3 -0.242942656880E+04 0.18054E-03 -0.15823E-03 2139 0.422E-02 0.131E-01
DAV: 4 -0.242942651350E+04 0.55301E-04 -0.22678E-03 2364 0.374E-02 0.118E-01
DAV: 5 -0.242942637658E+04 0.13692E-03 -0.12038E-03 2184 0.339E-02 0.357E-02
DAV: 6 -0.242942637527E+04 0.13094E-05 -0.28542E-04 2031 0.161E-02 0.219E-02
DAV: 7 -0.242942636957E+04 0.56954E-05 -0.35508E-05 1644 0.784E-03
374 F= -.24294264E+04 E0= -.24295105E+04 d E =-.347215E-02
curvature: -7.82 expect dE=-0.105E+00 dE for cont linesearch -0.319E-04
trial: gam= 1.30914 g(F)= 0.135E-01 g(S)= 0.000E+00 ort =-0.102E-02 (trialstep = 0.273E+00)
search vector abs. value= 0.449E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942494238E+04 0.14329E-02 -0.24696E+00 1704 0.187E+00 0.342E-01
DAV: 2 -0.242942941417E+04 -0.44718E-02 -0.51718E-02 1941 0.244E-01 0.192E-01
DAV: 3 -0.242942910062E+04 0.31355E-03 -0.94060E-04 2067 0.398E-02 0.121E-01
DAV: 4 -0.242942905710E+04 0.43520E-04 -0.14166E-03 2058 0.441E-02 0.787E-02
DAV: 5 -0.242942898555E+04 0.71549E-04 -0.91977E-04 2130 0.284E-02 0.387E-02
DAV: 6 -0.242942897757E+04 0.79812E-05 -0.15490E-04 2040 0.120E-02 0.254E-02
DAV: 7 -0.242942897151E+04 0.60550E-05 -0.37899E-05 1230 0.751E-03
375 F= -.24294290E+04 E0= -.24295130E+04 d E =-.260194E-02
trial-energy change: -0.002602 1 .order -0.002607 -0.003306 -0.001907
step: 0.6444(harm= 0.6444) dis= 0.01832 next Energy= -2429.430276 (dE=-0.391E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942297295E+04 0.60046E-02 -0.45857E+00 1704 0.254E+00 0.466E-01
DAV: 2 -0.242943127118E+04 -0.82982E-02 -0.96026E-02 1941 0.332E-01 0.261E-01
DAV: 3 -0.242943068458E+04 0.58660E-03 -0.16794E-03 2067 0.542E-02 0.164E-01
DAV: 4 -0.242943057441E+04 0.11017E-03 -0.24217E-03 2040 0.604E-02 0.927E-02
DAV: 5 -0.242943046125E+04 0.11316E-03 -0.13635E-03 2058 0.366E-02 0.416E-02
DAV: 6 -0.242943045191E+04 0.93459E-05 -0.16442E-04 1986 0.148E-02 0.317E-02
DAV: 7 -0.242943044475E+04 0.71529E-05 -0.73669E-05 1734 0.970E-03
376 F= -.24294304E+04 E0= -.24295142E+04 d E =-.407518E-02
curvature: -11.93 expect dE=-0.153E+00 dE for cont linesearch -0.106E-04
trial: gam= 0.68827 g(F)= 0.128E-01 g(S)= 0.000E+00 ort = 0.633E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.226E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943016467E+04 0.28723E-03 -0.20828E+00 1704 0.172E+00 0.342E-01
DAV: 2 -0.242943407859E+04 -0.39139E-02 -0.45825E-02 1950 0.232E-01 0.187E-01
DAV: 3 -0.242943386801E+04 0.21057E-03 -0.24632E-03 2175 0.513E-02 0.149E-01
DAV: 4 -0.242943374619E+04 0.12183E-03 -0.26442E-03 2301 0.422E-02 0.122E-01
DAV: 5 -0.242943363319E+04 0.11300E-03 -0.16305E-03 2148 0.378E-02 0.498E-02
DAV: 6 -0.242943361465E+04 0.18544E-04 -0.45399E-04 2031 0.188E-02 0.246E-02
DAV: 7 -0.242943360953E+04 0.51161E-05 -0.52926E-05 1806 0.930E-03
377 F= -.24294336E+04 E0= -.24295172E+04 d E =-.316478E-02
trial-energy change: -0.003165 1 .order -0.003167 -0.004603 -0.001730
step: 0.5560(harm= 0.5560) dis= 0.01067 next Energy= -2429.434132 (dE=-0.369E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943282676E+04 0.78789E-03 -0.75494E-01 1704 0.104E+00 0.207E-01
DAV: 2 -0.242943424794E+04 -0.14212E-02 -0.16638E-02 1950 0.140E-01 0.111E-01
DAV: 3 -0.242943415502E+04 0.92928E-04 -0.68834E-04 2121 0.293E-02 0.809E-02
DAV: 4 -0.242943413828E+04 0.16732E-04 -0.90971E-04 2310 0.262E-02 0.758E-02
DAV: 5 -0.242943408954E+04 0.48744E-04 -0.68021E-04 2211 0.234E-02 0.371E-02
DAV: 6 -0.242943407736E+04 0.12180E-04 -0.20104E-04 2004 0.118E-02 0.156E-02
DAV: 7 -0.242943407522E+04 0.21431E-05 -0.21137E-05 1239 0.609E-03
378 F= -.24294341E+04 E0= -.24295176E+04 d E =-.363046E-02
curvature: -4.75 expect dE=-0.403E-01 dE for cont linesearch -0.334E-05
trial: gam= 0.78341 g(F)= 0.849E-02 g(S)= 0.000E+00 ort =-0.399E-03 (trialstep = 0.389E+00)
search vector abs. value= 0.147E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943363217E+04 0.44519E-03 -0.16664E+00 1704 0.153E+00 0.287E-01
DAV: 2 -0.242943671173E+04 -0.30796E-02 -0.35848E-02 1941 0.204E-01 0.162E-01
DAV: 3 -0.242943649782E+04 0.21391E-03 -0.94686E-04 2094 0.381E-02 0.110E-01
DAV: 4 -0.242943650777E+04 -0.99454E-05 -0.15164E-03 2211 0.372E-02 0.105E-01
DAV: 5 -0.242943640363E+04 0.10413E-03 -0.14299E-03 2220 0.325E-02 0.575E-02
DAV: 6 -0.242943637603E+04 0.27603E-04 -0.39432E-04 2148 0.157E-02 0.228E-02
DAV: 7 -0.242943637256E+04 0.34734E-05 -0.39795E-05 1590 0.832E-03
379 F= -.24294364E+04 E0= -.24295203E+04 d E =-.229734E-02
trial-energy change: -0.002297 1 .order -0.002305 -0.003180 -0.001429
step: 0.7065(harm= 0.7065) dis= 0.01060 next Energy= -2429.436964 (dE=-0.289E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943509787E+04 0.12782E-02 -0.11119E+00 1704 0.125E+00 0.236E-01
DAV: 2 -0.242943716726E+04 -0.20694E-02 -0.24049E-02 1941 0.167E-01 0.132E-01
DAV: 3 -0.242943702629E+04 0.14097E-03 -0.64645E-04 2094 0.315E-02 0.895E-02
DAV: 4 -0.242943703151E+04 -0.52242E-05 -0.10324E-03 2193 0.305E-02 0.847E-02
DAV: 5 -0.242943696115E+04 0.70358E-04 -0.92433E-04 2229 0.269E-02 0.470E-02
DAV: 6 -0.242943694266E+04 0.18495E-04 -0.26428E-04 2112 0.130E-02 0.190E-02
DAV: 7 -0.242943693976E+04 0.29012E-05 -0.26462E-05 1329 0.694E-03
380 F= -.24294369E+04 E0= -.24295212E+04 d E =-.286454E-02
curvature: -6.34 expect dE=-0.599E-01 dE for cont linesearch -0.272E-07
trial: gam= 0.97848 g(F)= 0.944E-02 g(S)= 0.000E+00 ort =-0.251E-04 (trialstep = 0.443E+00)
search vector abs. value= 0.150E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943594798E+04 0.99468E-03 -0.22493E+00 1704 0.178E+00 0.339E-01
DAV: 2 -0.242944012723E+04 -0.41792E-02 -0.48793E-02 1950 0.238E-01 0.186E-01
DAV: 3 -0.242943982632E+04 0.30091E-03 -0.12090E-03 2076 0.426E-02 0.120E-01
DAV: 4 -0.242943978434E+04 0.41976E-04 -0.15465E-03 2103 0.422E-02 0.865E-02
DAV: 5 -0.242943968226E+04 0.10208E-03 -0.94594E-04 2076 0.304E-02 0.270E-02
DAV: 6 -0.242943968447E+04 -0.22133E-05 -0.12751E-04 2004 0.127E-02 0.238E-02
DAV: 7 -0.242943967977E+04 0.46994E-05 -0.41438E-05 1203 0.712E-03
381 F= -.24294397E+04 E0= -.24295238E+04 d E =-.274002E-02
trial-energy change: -0.002740 1 .order -0.002733 -0.004171 -0.001295
step: 0.6422(harm= 0.6422) dis= 0.00975 next Energy= -2429.439964 (dE=-0.302E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943922161E+04 0.46286E-03 -0.45596E-01 1704 0.803E-01 0.155E-01
DAV: 2 -0.242944008219E+04 -0.86058E-03 -0.99722E-03 1950 0.107E-01 0.838E-02
DAV: 3 -0.242944002550E+04 0.56692E-04 -0.24645E-04 2076 0.198E-02 0.556E-02
DAV: 4 -0.242944002635E+04 -0.84855E-06 -0.33201E-04 2184 0.195E-02 0.518E-02
DAV: 5 -0.242944000067E+04 0.25682E-04 -0.32942E-04 2193 0.161E-02 0.287E-02
DAV: 6 -0.242943999351E+04 0.71570E-05 -0.94750E-05 1500 0.804E-03
382 F= -.24294400E+04 E0= -.24295239E+04 d E =-.305375E-02
curvature: -5.11 expect dE=-0.414E-01 dE for cont linesearch -0.245E-06
trial: gam= 0.84447 g(F)= 0.810E-02 g(S)= 0.000E+00 ort = 0.847E-04 (trialstep = 0.483E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943911021E+04 0.89045E-03 -0.20791E+00 1704 0.172E+00 0.336E-01
DAV: 2 -0.242944295349E+04 -0.38433E-02 -0.45283E-02 1950 0.230E-01 0.182E-01
DAV: 3 -0.242944270509E+04 0.24840E-03 -0.18042E-03 2148 0.456E-02 0.135E-01
DAV: 4 -0.242944270401E+04 0.10771E-05 -0.27814E-03 2436 0.409E-02 0.142E-01
DAV: 5 -0.242944249804E+04 0.20597E-03 -0.16236E-03 2238 0.370E-02 0.341E-02
DAV: 6 -0.242944251271E+04 -0.14667E-04 -0.27969E-04 2013 0.170E-02 0.257E-02
DAV: 7 -0.242944250500E+04 0.77031E-05 -0.45004E-05 1509 0.833E-03
383 F= -.24294425E+04 E0= -.24295261E+04 d E =-.251149E-02
trial-energy change: -0.002511 1 .order -0.002488 -0.003947 -0.001029
step: 0.6530(harm= 0.6530) dis= 0.00845 next Energy= -2429.442663 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944224883E+04 0.26388E-03 -0.25910E-01 1704 0.607E-01 0.121E-01
DAV: 2 -0.242944273827E+04 -0.48944E-03 -0.57284E-03 1950 0.819E-02 0.639E-02
DAV: 3 -0.242944270479E+04 0.33481E-04 -0.19841E-04 2121 0.162E-02 0.456E-02
DAV: 4 -0.242944270852E+04 -0.37323E-05 -0.36638E-04 2247 0.148E-02 0.510E-02
DAV: 5 -0.242944268030E+04 0.28221E-04 -0.20947E-04 2049 0.132E-02 0.138E-02
DAV: 6 -0.242944268093E+04 -0.63090E-06 -0.39949E-05 1455 0.638E-03
384 F= -.24294427E+04 E0= -.24295261E+04 d E =-.268742E-02
curvature: -4.60 expect dE=-0.345E-01 dE for cont linesearch -0.118E-06
trial: gam= 0.98084 g(F)= 0.750E-02 g(S)= 0.000E+00 ort =-0.544E-04 (trialstep = 0.504E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944151430E+04 0.11660E-02 -0.22521E+00 1704 0.179E+00 0.347E-01
DAV: 2 -0.242944568904E+04 -0.41747E-02 -0.49840E-02 1941 0.240E-01 0.203E-01
DAV: 3 -0.242944546475E+04 0.22429E-03 -0.44411E-03 2292 0.564E-02 0.166E-01
DAV: 4 -0.242944526410E+04 0.20065E-03 -0.31110E-03 2328 0.415E-02 0.118E-01
DAV: 5 -0.242944524051E+04 0.23590E-04 -0.15350E-03 2166 0.399E-02 0.792E-02
DAV: 6 -0.242944515584E+04 0.84668E-04 -0.61023E-04 2076 0.234E-02 0.242E-02
DAV: 7 -0.242944515405E+04 0.17948E-05 -0.65575E-05 1905 0.100E-02
385 F= -.24294452E+04 E0= -.24295291E+04 d E =-.247312E-02
trial-energy change: -0.002473 1 .order -0.002468 -0.003749 -0.001186
step: 0.7367(harm= 0.7367) dis= 0.00907 next Energy= -2429.445423 (dE=-0.274E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944461751E+04 0.53833E-03 -0.48305E-01 1704 0.828E-01 0.163E-01
DAV: 2 -0.242944553538E+04 -0.91787E-03 -0.10822E-02 1941 0.112E-01 0.940E-02
DAV: 3 -0.242944548798E+04 0.47403E-04 -0.91399E-04 2256 0.263E-02 0.768E-02
DAV: 4 -0.242944544686E+04 0.41123E-04 -0.69688E-04 2301 0.194E-02 0.553E-02
DAV: 5 -0.242944544148E+04 0.53796E-05 -0.34399E-04 2103 0.189E-02 0.374E-02
DAV: 6 -0.242944542157E+04 0.19911E-04 -0.13982E-04 1977 0.111E-02 0.112E-02
DAV: 7 -0.242944542075E+04 0.81735E-06 -0.14171E-05 1122 0.512E-03
386 F= -.24294454E+04 E0= -.24295297E+04 d E =-.273982E-02
curvature: -5.85 expect dE=-0.457E-01 dE for cont linesearch -0.868E-07
trial: gam= 1.00221 g(F)= 0.781E-02 g(S)= 0.000E+00 ort =-0.419E-04 (trialstep = 0.514E+00)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944386841E+04 0.15532E-02 -0.24523E+00 1704 0.187E+00 0.360E-01
DAV: 2 -0.242944841845E+04 -0.45500E-02 -0.53650E-02 1950 0.250E-01 0.202E-01
DAV: 3 -0.242944807813E+04 0.34032E-03 -0.18280E-03 2085 0.501E-02 0.135E-01
DAV: 4 -0.242944802213E+04 0.55997E-04 -0.23886E-03 2202 0.457E-02 0.109E-01
DAV: 5 -0.242944792489E+04 0.97237E-04 -0.18291E-03 2184 0.384E-02 0.622E-02
DAV: 6 -0.242944789465E+04 0.30243E-04 -0.38654E-04 2067 0.181E-02 0.296E-02
DAV: 7 -0.242944788707E+04 0.75829E-05 -0.55431E-05 1806 0.102E-02
387 F= -.24294479E+04 E0= -.24295321E+04 d E =-.246632E-02
trial-energy change: -0.002466 1 .order -0.002480 -0.003994 -0.000967
step: 0.6785(harm= 0.6785) dis= 0.00837 next Energy= -2429.448056 (dE=-0.263E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944759651E+04 0.29815E-03 -0.25019E-01 1704 0.596E-01 0.118E-01
DAV: 2 -0.242944807785E+04 -0.48135E-03 -0.56017E-03 1959 0.809E-02 0.645E-02
DAV: 3 -0.242944804489E+04 0.32959E-04 -0.18220E-04 2094 0.164E-02 0.429E-02
DAV: 4 -0.242944803922E+04 0.56747E-05 -0.22663E-04 2076 0.148E-02 0.330E-02
DAV: 5 -0.242944802687E+04 0.12344E-04 -0.14034E-04 1986 0.120E-02 0.136E-02
DAV: 6 -0.242944802631E+04 0.56333E-06 -0.28516E-05 1149 0.544E-03
388 F= -.24294480E+04 E0= -.24295322E+04 d E =-.260556E-02
curvature: -5.52 expect dE=-0.461E-01 dE for cont linesearch -0.807E-06
trial: gam= 1.09999 g(F)= 0.835E-02 g(S)= 0.000E+00 ort =-0.136E-03 (trialstep = 0.430E+00)
search vector abs. value= 0.161E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944688490E+04 0.11420E-02 -0.21884E+00 1704 0.176E+00 0.338E-01
DAV: 2 -0.242945094799E+04 -0.40631E-02 -0.47788E-02 1941 0.235E-01 0.190E-01
DAV: 3 -0.242945069015E+04 0.25784E-03 -0.19203E-03 2121 0.458E-02 0.134E-01
DAV: 4 -0.242945067702E+04 0.13128E-04 -0.26765E-03 2319 0.410E-02 0.131E-01
DAV: 5 -0.242945053303E+04 0.14400E-03 -0.16385E-03 2283 0.372E-02 0.565E-02
DAV: 6 -0.242945050582E+04 0.27204E-04 -0.49633E-04 2022 0.198E-02 0.247E-02
DAV: 7 -0.242945050137E+04 0.44562E-05 -0.58530E-05 1806 0.937E-03
389 F= -.24294505E+04 E0= -.24295345E+04 d E =-.247506E-02
trial-energy change: -0.002475 1 .order -0.002473 -0.003524 -0.001423
step: 0.7205(harm= 0.7205) dis= 0.01000 next Energy= -2429.450981 (dE=-0.296E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944927326E+04 0.12326E-02 -0.10035E+00 1704 0.119E+00 0.231E-01
DAV: 2 -0.242945116077E+04 -0.18875E-02 -0.22054E-02 1941 0.160E-01 0.128E-01
DAV: 3 -0.242945104469E+04 0.11608E-03 -0.86036E-04 2121 0.310E-02 0.905E-02
DAV: 4 -0.242945104277E+04 0.19260E-05 -0.12504E-03 2337 0.279E-02 0.894E-02
DAV: 5 -0.242945097432E+04 0.68441E-04 -0.76544E-04 2292 0.252E-02 0.383E-02
DAV: 6 -0.242945096169E+04 0.12629E-04 -0.21890E-04 2013 0.132E-02 0.168E-02
DAV: 7 -0.242945095918E+04 0.25149E-05 -0.25492E-05 1365 0.656E-03
390 F= -.24294510E+04 E0= -.24295348E+04 d E =-.293287E-02
curvature: -7.07 expect dE=-0.647E-01 dE for cont linesearch -0.296E-06
trial: gam= 1.04420 g(F)= 0.915E-02 g(S)= 0.000E+00 ort =-0.821E-04 (trialstep = 0.426E+00)
search vector abs. value= 0.185E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944944459E+04 0.15171E-02 -0.25443E+00 1704 0.190E+00 0.360E-01
DAV: 2 -0.242945414285E+04 -0.46983E-02 -0.54676E-02 1941 0.252E-01 0.195E-01
DAV: 3 -0.242945380275E+04 0.34010E-03 -0.94725E-04 2067 0.406E-02 0.122E-01
DAV: 4 -0.242945371443E+04 0.88319E-04 -0.13383E-03 2058 0.473E-02 0.591E-02
DAV: 5 -0.242945367899E+04 0.35447E-04 -0.70606E-04 2058 0.254E-02 0.333E-02
DAV: 6 -0.242945366993E+04 0.90554E-05 -0.83662E-05 1869 0.106E-02
391 F= -.24294537E+04 E0= -.24295379E+04 d E =-.271075E-02
trial-energy change: -0.002711 1 .order -0.002702 -0.003859 -0.001544
step: 0.7097(harm= 0.7097) dis= 0.01087 next Energy= -2429.454176 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945227359E+04 0.14054E-02 -0.11335E+00 1704 0.127E+00 0.246E-01
DAV: 2 -0.242945439794E+04 -0.21244E-02 -0.24653E-02 1941 0.169E-01 0.131E-01
DAV: 3 -0.242945427557E+04 0.12237E-03 -0.68057E-04 2121 0.310E-02 0.929E-02
DAV: 4 -0.242945431213E+04 -0.36558E-04 -0.14157E-03 2427 0.310E-02 0.109E-01
DAV: 5 -0.242945418389E+04 0.12824E-03 -0.99062E-04 2265 0.281E-02 0.232E-02
DAV: 6 -0.242945419413E+04 -0.10244E-04 -0.12317E-04 1986 0.117E-02 0.182E-02
DAV: 7 -0.242945419085E+04 0.32869E-05 -0.18697E-05 1122 0.562E-03
392 F= -.24294542E+04 E0= -.24295387E+04 d E =-.323167E-02
curvature: -7.22 expect dE=-0.702E-01 dE for cont linesearch -0.631E-07
trial: gam= 1.03849 g(F)= 0.972E-02 g(S)= 0.000E+00 ort =-0.402E-04 (trialstep = 0.427E+00)
search vector abs. value= 0.209E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945213346E+04 0.20607E-02 -0.28971E+00 1704 0.203E+00 0.385E-01
DAV: 2 -0.242945755429E+04 -0.54208E-02 -0.63209E-02 1950 0.271E-01 0.215E-01
DAV: 3 -0.242945723481E+04 0.31948E-03 -0.24187E-03 2139 0.529E-02 0.159E-01
DAV: 4 -0.242945718527E+04 0.49540E-04 -0.31827E-03 2310 0.465E-02 0.153E-01
DAV: 5 -0.242945701468E+04 0.17058E-03 -0.25545E-03 2238 0.441E-02 0.691E-02
DAV: 6 -0.242945697032E+04 0.44363E-04 -0.64889E-04 2022 0.225E-02 0.293E-02
DAV: 7 -0.242945696478E+04 0.55421E-05 -0.76223E-05 1887 0.108E-02
393 F= -.24294570E+04 E0= -.24295415E+04 d E =-.277393E-02
trial-energy change: -0.002774 1 .order -0.002777 -0.004128 -0.001426
step: 0.6518(harm= 0.6518) dis= 0.01094 next Energy= -2429.457344 (dE=-0.315E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945593371E+04 0.10366E-02 -0.80686E-01 1704 0.107E+00 0.206E-01
DAV: 2 -0.242945746856E+04 -0.15349E-02 -0.17810E-02 1950 0.144E-01 0.114E-01
DAV: 3 -0.242945738320E+04 0.85362E-04 -0.73544E-04 2148 0.285E-02 0.842E-02
DAV: 4 -0.242945736636E+04 0.16843E-04 -0.94772E-04 2310 0.248E-02 0.786E-02
DAV: 5 -0.242945732407E+04 0.42281E-04 -0.66294E-04 2229 0.235E-02 0.382E-02
DAV: 6 -0.242945730872E+04 0.15352E-04 -0.19221E-04 2004 0.123E-02 0.154E-02
DAV: 7 -0.242945730679E+04 0.19293E-05 -0.20426E-05 1257 0.606E-03
394 F= -.24294573E+04 E0= -.24295418E+04 d E =-.311595E-02
curvature: -7.03 expect dE=-0.636E-01 dE for cont linesearch -0.121E-05
trial: gam= 0.98675 g(F)= 0.905E-02 g(S)= 0.000E+00 ort =-0.190E-03 (trialstep = 0.465E+00)
search vector abs. value= 0.212E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945428716E+04 0.30216E-02 -0.34211E+00 1704 0.220E+00 0.413E-01
DAV: 2 -0.242946072969E+04 -0.64425E-02 -0.74464E-02 1941 0.292E-01 0.234E-01
DAV: 3 -0.242946036495E+04 0.36475E-03 -0.25872E-03 2121 0.565E-02 0.174E-01
DAV: 4 -0.242946033350E+04 0.31450E-04 -0.36250E-03 2337 0.513E-02 0.171E-01
DAV: 5 -0.242946009541E+04 0.23809E-03 -0.30569E-03 2238 0.478E-02 0.648E-02
DAV: 6 -0.242946006967E+04 0.25737E-04 -0.63538E-04 2022 0.227E-02 0.326E-02
DAV: 7 -0.242946006046E+04 0.92050E-05 -0.83254E-05 1860 0.119E-02
395 F= -.24294601E+04 E0= -.24295441E+04 d E =-.275367E-02
trial-energy change: -0.002754 1 .order -0.002763 -0.004118 -0.001407
step: 0.7059(harm= 0.7059) dis= 0.01196 next Energy= -2429.460435 (dE=-0.313E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945879958E+04 0.12701E-02 -0.92273E-01 1704 0.114E+00 0.218E-01
DAV: 2 -0.242946056606E+04 -0.17665E-02 -0.20298E-02 1941 0.153E-01 0.122E-01
DAV: 3 -0.242946047259E+04 0.93474E-04 -0.71821E-04 2121 0.296E-02 0.902E-02
DAV: 4 -0.242946046521E+04 0.73789E-05 -0.10252E-03 2328 0.266E-02 0.874E-02
DAV: 5 -0.242946040485E+04 0.60358E-04 -0.76907E-04 2229 0.247E-02 0.349E-02
DAV: 6 -0.242946039536E+04 0.94897E-05 -0.18409E-04 2013 0.121E-02 0.167E-02
DAV: 7 -0.242946039265E+04 0.27166E-05 -0.21916E-05 1248 0.637E-03
396 F= -.24294604E+04 E0= -.24295442E+04 d E =-.308585E-02
curvature: -8.44 expect dE=-0.799E-01 dE for cont linesearch -0.630E-07
trial: gam= 0.95381 g(F)= 0.946E-02 g(S)= 0.000E+00 ort =-0.398E-04 (trialstep = 0.513E+00)
search vector abs. value= 0.202E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945631099E+04 0.40844E-02 -0.40691E+00 1704 0.240E+00 0.461E-01
DAV: 2 -0.242946403492E+04 -0.77239E-02 -0.89428E-02 1941 0.322E-01 0.254E-01
DAV: 3 -0.242946359560E+04 0.43932E-03 -0.32800E-03 2139 0.627E-02 0.193E-01
DAV: 4 -0.242946355572E+04 0.39873E-04 -0.47570E-03 2382 0.571E-02 0.191E-01
DAV: 5 -0.242946318602E+04 0.36971E-03 -0.30856E-03 2211 0.529E-02 0.414E-02
DAV: 6 -0.242946321637E+04 -0.30357E-04 -0.44041E-04 1977 0.227E-02 0.336E-02
DAV: 7 -0.242946320550E+04 0.10868E-04 -0.83602E-05 1968 0.111E-02 0.196E-02
DAV: 8 -0.242946320152E+04 0.39853E-05 -0.24417E-05 1248 0.624E-03
397 F= -.24294632E+04 E0= -.24295476E+04 d E =-.280887E-02
trial-energy change: -0.002809 1 .order -0.002787 -0.004834 -0.000741
step: 0.6056(harm= 0.6056) dis= 0.00981 next Energy= -2429.463247 (dE=-0.285E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946303294E+04 0.17257E-03 -0.13355E-01 1704 0.436E-01 0.850E-02
DAV: 2 -0.242946329094E+04 -0.25801E-03 -0.29820E-03 1950 0.588E-02 0.459E-02
DAV: 3 -0.242946327521E+04 0.15736E-04 -0.92341E-05 1968 0.118E-02 0.342E-02
DAV: 4 -0.242946327430E+04 0.90896E-06 -0.14986E-04 1617 0.106E-02 0.340E-02
DAV: 5 -0.242946326151E+04 0.12784E-04 -0.10634E-04 1833 0.103E-02 0.102E-02
DAV: 6 -0.242946326149E+04 0.19718E-07 -0.21794E-05 1176 0.489E-03
398 F= -.24294633E+04 E0= -.24295478E+04 d E =-.286885E-02
curvature: -6.49 expect dE=-0.537E-01 dE for cont linesearch -0.252E-06
trial: gam= 0.89650 g(F)= 0.827E-02 g(S)= 0.000E+00 ort =-0.885E-04 (trialstep = 0.531E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945982532E+04 0.34362E-02 -0.36867E+00 1704 0.229E+00 0.436E-01
DAV: 2 -0.242946679763E+04 -0.69723E-02 -0.81422E-02 1941 0.307E-01 0.257E-01
DAV: 3 -0.242946652557E+04 0.27206E-03 -0.70035E-03 2265 0.704E-02 0.223E-01
DAV: 4 -0.242946613193E+04 0.39364E-03 -0.47017E-03 2310 0.522E-02 0.146E-01
DAV: 5 -0.242946605724E+04 0.74690E-04 -0.19893E-03 2067 0.486E-02 0.760E-02
DAV: 6 -0.242946598787E+04 0.69366E-04 -0.84490E-04 2085 0.264E-02 0.308E-02
DAV: 7 -0.242946597951E+04 0.83621E-05 -0.74018E-05 1896 0.113E-02
399 F= -.24294660E+04 E0= -.24295509E+04 d E =-.271801E-02
trial-energy change: -0.002718 1 .order -0.002701 -0.004350 -0.001051
step: 0.7007(harm= 0.7007) dis= 0.01016 next Energy= -2429.466130 (dE=-0.287E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946547334E+04 0.51453E-03 -0.37493E-01 1704 0.730E-01 0.142E-01
DAV: 2 -0.242946621088E+04 -0.73753E-03 -0.84711E-03 1941 0.990E-02 0.818E-02
DAV: 3 -0.242946618644E+04 0.24437E-04 -0.65696E-04 2265 0.225E-02 0.719E-02
DAV: 4 -0.242946614880E+04 0.37637E-04 -0.51774E-04 2283 0.171E-02 0.478E-02
DAV: 5 -0.242946614208E+04 0.67172E-05 -0.22012E-04 2013 0.160E-02 0.249E-02
DAV: 6 -0.242946613379E+04 0.82942E-05 -0.91092E-05 1644 0.870E-03
400 F= -.24294661E+04 E0= -.24295511E+04 d E =-.287230E-02
curvature: -7.30 expect dE=-0.597E-01 dE for cont linesearch -0.652E-06
trial: gam= 0.95520 g(F)= 0.818E-02 g(S)= 0.000E+00 ort =-0.123E-03 (trialstep = 0.565E+00)
search vector abs. value= 0.164E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946201037E+04 0.41317E-02 -0.39759E+00 1704 0.237E+00 0.454E-01
DAV: 2 -0.242946946908E+04 -0.74587E-02 -0.87341E-02 1941 0.317E-01 0.258E-01
DAV: 3 -0.242946904447E+04 0.42461E-03 -0.50772E-03 2202 0.686E-02 0.198E-01
DAV: 4 -0.242946883426E+04 0.21021E-03 -0.47684E-03 2292 0.554E-02 0.164E-01
DAV: 5 -0.242946874238E+04 0.91879E-04 -0.32674E-03 2193 0.529E-02 0.105E-01
DAV: 6 -0.242946860553E+04 0.13685E-03 -0.10840E-03 2094 0.305E-02 0.343E-02
DAV: 7 -0.242946860155E+04 0.39812E-05 -0.12121E-04 1977 0.133E-02 0.226E-02
DAV: 8 -0.242946859676E+04 0.47876E-05 -0.49875E-05 1752 0.894E-03
401 F= -.24294686E+04 E0= -.24295532E+04 d E =-.246297E-02
trial-energy change: -0.002463 1 .order -0.002493 -0.004557 -0.000429
step: 0.6240(harm= 0.6240) dis= 0.00885 next Energy= -2429.468649 (dE=-0.252E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946853076E+04 0.70785E-04 -0.43003E-02 1716 0.247E-01 0.493E-02
DAV: 2 -0.242946861416E+04 -0.83391E-04 -0.97398E-04 1959 0.335E-02 0.265E-02
DAV: 3 -0.242946860890E+04 0.52591E-05 -0.48596E-05 1491 0.776E-03
402 F= -.24294686E+04 E0= -.24295531E+04 d E =-.247511E-02
curvature: -6.33 expect dE=-0.440E-01 dE for cont linesearch -0.338E-06
trial: gam= 0.84573 g(F)= 0.695E-02 g(S)= 0.000E+00 ort = 0.934E-04 (trialstep = 0.577E+00)
search vector abs. value= 0.124E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946560275E+04 0.30114E-02 -0.31753E+00 1704 0.212E+00 0.419E-01
DAV: 2 -0.242947150697E+04 -0.59042E-02 -0.69673E-02 1941 0.285E-01 0.232E-01
DAV: 3 -0.242947112312E+04 0.38385E-03 -0.31103E-03 2103 0.569E-02 0.168E-01
DAV: 4 -0.242947105100E+04 0.72119E-04 -0.37609E-03 2328 0.504E-02 0.155E-01
DAV: 5 -0.242947086729E+04 0.18370E-03 -0.24480E-03 2283 0.462E-02 0.745E-02
DAV: 6 -0.242947081199E+04 0.55304E-04 -0.88154E-04 2049 0.253E-02 0.291E-02
DAV: 7 -0.242947080685E+04 0.51419E-05 -0.91919E-05 1932 0.121E-02
403 F= -.24294708E+04 E0= -.24295553E+04 d E =-.219795E-02
trial-energy change: -0.002198 1 .order -0.002229 -0.004054 -0.000405
step: 0.6411(harm= 0.6411) dis= 0.00783 next Energy= -2429.470861 (dE=-0.225E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947074640E+04 0.65585E-04 -0.39368E-02 1716 0.237E-01 0.511E-02
DAV: 2 -0.242947082766E+04 -0.81253E-04 -0.93961E-04 1968 0.331E-02 0.261E-02
DAV: 3 -0.242947082363E+04 0.40282E-05 -0.54024E-05 1518 0.748E-03
404 F= -.24294708E+04 E0= -.24295553E+04 d E =-.221473E-02
curvature: -5.66 expect dE=-0.333E-01 dE for cont linesearch -0.802E-06
trial: gam= 0.80854 g(F)= 0.588E-02 g(S)= 0.000E+00 ort = 0.133E-03 (trialstep = 0.590E+00)
search vector abs. value= 0.872E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946871594E+04 0.21117E-02 -0.22943E+00 1704 0.181E+00 0.358E-01
DAV: 2 -0.242947300287E+04 -0.42869E-02 -0.50638E-02 1950 0.243E-01 0.198E-01
DAV: 3 -0.242947271470E+04 0.28817E-03 -0.20433E-03 2148 0.475E-02 0.144E-01
DAV: 4 -0.242947272070E+04 -0.59960E-05 -0.34100E-03 2382 0.442E-02 0.145E-01
DAV: 5 -0.242947252330E+04 0.19739E-03 -0.17332E-03 2265 0.388E-02 0.486E-02
DAV: 6 -0.242947251417E+04 0.91304E-05 -0.43282E-04 2022 0.193E-02 0.256E-02
DAV: 7 -0.242947250757E+04 0.66020E-05 -0.52493E-05 1788 0.957E-03
405 F= -.24294725E+04 E0= -.24295571E+04 d E =-.168394E-02
trial-energy change: -0.001684 1 .order -0.001738 -0.003531 0.000056
step: 0.5798(harm= 0.5807) dis= 0.00570 next Energy= -2429.472508 (dE=-0.168E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947250728E+04 0.68934E-05 -0.66960E-04 1752 0.307E-02 0.754E-03
DAV: 2 -0.242947250673E+04 0.54494E-06 -0.10613E-05 1104 0.409E-03
406 F= -.24294725E+04 E0= -.24295571E+04 d E =-.168310E-02
curvature: -4.19 expect dE=-0.194E-01 dE for cont linesearch -0.877E-07
trial: gam= 0.77707 g(F)= 0.462E-02 g(S)= 0.000E+00 ort =-0.427E-04 (trialstep = 0.588E+00)
search vector abs. value= 0.572E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947153988E+04 0.96739E-03 -0.14906E+00 1704 0.146E+00 0.295E-01
DAV: 2 -0.242947436511E+04 -0.28252E-02 -0.33445E-02 1968 0.199E-01 0.158E-01
DAV: 3 -0.242947415776E+04 0.20735E-03 -0.14450E-03 2076 0.405E-02 0.108E-01
DAV: 4 -0.242947408875E+04 0.69012E-04 -0.14583E-03 2094 0.337E-02 0.785E-02
DAV: 5 -0.242947400935E+04 0.79403E-04 -0.64501E-04 2040 0.279E-02 0.212E-02
DAV: 6 -0.242947401141E+04 -0.20646E-05 -0.12407E-04 2022 0.129E-02 0.199E-02
DAV: 7 -0.242947400799E+04 0.34244E-05 -0.32550E-05 1149 0.647E-03
407 F= -.24294740E+04 E0= -.24295584E+04 d E =-.150126E-02
trial-energy change: -0.001501 1 .order -0.001493 -0.002698 -0.000287
step: 0.6578(harm= 0.6578) dis= 0.00508 next Energy= -2429.474016 (dE=-0.151E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947398645E+04 0.24963E-04 -0.21175E-02 1716 0.174E-01 0.392E-02
DAV: 2 -0.242947403028E+04 -0.43828E-04 -0.52267E-04 2004 0.247E-02 0.234E-02
DAV: 3 -0.242947402973E+04 0.54484E-06 -0.91451E-05 1419 0.798E-03
408 F= -.24294740E+04 E0= -.24295584E+04 d E =-.152300E-02
curvature: -4.10 expect dE=-0.195E-01 dE for cont linesearch -0.216E-05
trial: gam= 0.97819 g(F)= 0.476E-02 g(S)= 0.000E+00 ort = 0.174E-03 (trialstep = 0.575E+00)
search vector abs. value= 0.599E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947326300E+04 0.76728E-03 -0.14924E+00 1704 0.146E+00 0.292E-01
DAV: 2 -0.242947602260E+04 -0.27596E-02 -0.32899E-02 1959 0.197E-01 0.164E-01
DAV: 3 -0.242947582701E+04 0.19558E-03 -0.18159E-03 2103 0.434E-02 0.119E-01
DAV: 4 -0.242947573822E+04 0.88797E-04 -0.16491E-03 2220 0.357E-02 0.921E-02
DAV: 5 -0.242947570197E+04 0.36242E-04 -0.11339E-03 2220 0.328E-02 0.689E-02
DAV: 6 -0.242947565196E+04 0.50011E-04 -0.49049E-04 2157 0.182E-02 0.214E-02
DAV: 7 -0.242947565157E+04 0.39398E-06 -0.46466E-05 1743 0.849E-03
409 F= -.24294757E+04 E0= -.24295602E+04 d E =-.162184E-02
trial-energy change: -0.001622 1 .order -0.001654 -0.002835 -0.000474
step: 0.6908(harm= 0.6908) dis= 0.00527 next Energy= -2429.475731 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947558539E+04 0.66576E-04 -0.60241E-02 1716 0.294E-01 0.606E-02
DAV: 2 -0.242947570562E+04 -0.12023E-03 -0.13885E-03 1977 0.404E-02 0.325E-02
DAV: 3 -0.242947569870E+04 0.69253E-05 -0.69243E-05 1617 0.920E-03
410 F= -.24294757E+04 E0= -.24295604E+04 d E =-.166896E-02
curvature: -4.20 expect dE=-0.200E-01 dE for cont linesearch -0.233E-05
trial: gam= 1.01175 g(F)= 0.478E-02 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.539E+00)
search vector abs. value= 0.664E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947498746E+04 0.71816E-03 -0.14389E+00 1704 0.144E+00 0.288E-01
DAV: 2 -0.242947759391E+04 -0.26064E-02 -0.31128E-02 1968 0.192E-01 0.162E-01
DAV: 3 -0.242947744685E+04 0.14705E-03 -0.18283E-03 2211 0.418E-02 0.134E-01
DAV: 4 -0.242947735818E+04 0.88676E-04 -0.19992E-03 2328 0.352E-02 0.108E-01
DAV: 5 -0.242947725366E+04 0.10452E-03 -0.94358E-04 2103 0.318E-02 0.257E-02
DAV: 6 -0.242947725988E+04 -0.62197E-05 -0.19907E-04 2004 0.146E-02 0.204E-02
DAV: 7 -0.242947725455E+04 0.53310E-05 -0.28673E-05 1320 0.731E-03
411 F= -.24294773E+04 E0= -.24295621E+04 d E =-.155585E-02
trial-energy change: -0.001556 1 .order -0.001598 -0.002676 -0.000520
step: 0.6925(harm= 0.6695) dis= 0.00542 next Energy= -2429.477327 (dE=-0.163E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947711303E+04 0.14685E-03 -0.11632E-01 1704 0.409E-01 0.824E-02
DAV: 2 -0.242947733583E+04 -0.22280E-03 -0.25936E-03 1968 0.554E-02 0.430E-02
DAV: 3 -0.242947731970E+04 0.16135E-04 -0.74278E-05 1851 0.108E-02 0.288E-02
DAV: 4 -0.242947732124E+04 -0.15480E-05 -0.13800E-04 1680 0.102E-02 0.291E-02
DAV: 5 -0.242947731165E+04 0.95984E-05 -0.88236E-05 1437 0.869E-03
412 F= -.24294773E+04 E0= -.24295623E+04 d E =-.161295E-02
curvature: -4.34 expect dE=-0.231E-01 dE for cont linesearch -0.100E-05
trial: gam= 1.11477 g(F)= 0.532E-02 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.876E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947682982E+04 0.49142E-03 -0.11934E+00 1704 0.131E+00 0.256E-01
DAV: 2 -0.242947910446E+04 -0.22746E-02 -0.26818E-02 1950 0.178E-01 0.161E-01
DAV: 3 -0.242947907592E+04 0.28535E-04 -0.37722E-03 2328 0.480E-02 0.158E-01
DAV: 4 -0.242947881216E+04 0.26377E-03 -0.17254E-03 2328 0.329E-02 0.747E-02
DAV: 5 -0.242947879336E+04 0.18794E-04 -0.49119E-04 2022 0.284E-02 0.250E-02
DAV: 6 -0.242947879079E+04 0.25733E-05 -0.14830E-04 2040 0.131E-02 0.180E-02
DAV: 7 -0.242947878655E+04 0.42374E-05 -0.21624E-05 1239 0.633E-03
413 F= -.24294788E+04 E0= -.24295634E+04 d E =-.147491E-02
trial-energy change: -0.001475 1 .order -0.001482 -0.002241 -0.000724
step: 0.6386(harm= 0.6386) dis= 0.00573 next Energy= -2429.478967 (dE=-0.166E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947849947E+04 0.29132E-03 -0.27261E-01 1704 0.626E-01 0.123E-01
DAV: 2 -0.242947903121E+04 -0.53174E-03 -0.62155E-03 1977 0.855E-02 0.775E-02
DAV: 3 -0.242947902236E+04 0.88567E-05 -0.83937E-04 2310 0.235E-02 0.761E-02
DAV: 4 -0.242947896135E+04 0.61005E-04 -0.41808E-04 2220 0.162E-02 0.365E-02
DAV: 5 -0.242947895763E+04 0.37260E-05 -0.14008E-04 1986 0.145E-02 0.171E-02
DAV: 6 -0.242947895385E+04 0.37810E-05 -0.53469E-05 1428 0.732E-03
414 F= -.24294790E+04 E0= -.24295633E+04 d E =-.164220E-02
curvature: -5.40 expect dE=-0.308E-01 dE for cont linesearch -0.819E-06
trial: gam= 0.96700 g(F)= 0.571E-02 g(S)= 0.000E+00 ort =-0.115E-03 (trialstep = 0.474E+00)
search vector abs. value= 0.874E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947830515E+04 0.65247E-03 -0.14109E+00 1704 0.143E+00 0.287E-01
DAV: 2 -0.242948095142E+04 -0.26463E-02 -0.31191E-02 1959 0.193E-01 0.158E-01
DAV: 3 -0.242948081229E+04 0.13914E-03 -0.19654E-03 2211 0.423E-02 0.129E-01
DAV: 4 -0.242948073071E+04 0.81571E-04 -0.20101E-03 2301 0.347E-02 0.104E-01
DAV: 5 -0.242948064782E+04 0.82896E-04 -0.90117E-04 2103 0.312E-02 0.345E-02
DAV: 6 -0.242948064332E+04 0.44980E-05 -0.23082E-04 2031 0.153E-02 0.205E-02
DAV: 7 -0.242948063854E+04 0.47834E-05 -0.31170E-05 1446 0.766E-03
415 F= -.24294806E+04 E0= -.24295648E+04 d E =-.168469E-02
trial-energy change: -0.001685 1 .order -0.001656 -0.002649 -0.000663
step: 0.6317(harm= 0.6317) dis= 0.00552 next Energy= -2429.480721 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948047315E+04 0.17017E-03 -0.15757E-01 1704 0.477E-01 0.978E-02
DAV: 2 -0.242948077775E+04 -0.30459E-03 -0.35392E-03 1968 0.649E-02 0.525E-02
DAV: 3 -0.242948076180E+04 0.15949E-04 -0.19418E-04 2148 0.140E-02 0.417E-02
DAV: 4 -0.242948075595E+04 0.58464E-05 -0.23639E-04 1725 0.117E-02 0.360E-02
DAV: 5 -0.242948074590E+04 0.10053E-04 -0.10768E-04 1905 0.109E-02 0.124E-02
DAV: 6 -0.242948074499E+04 0.90690E-06 -0.26475E-05 1194 0.535E-03
416 F= -.24294807E+04 E0= -.24295648E+04 d E =-.179114E-02
curvature: -4.93 expect dE=-0.248E-01 dE for cont linesearch -0.535E-06
trial: gam= 0.89966 g(F)= 0.503E-02 g(S)= 0.000E+00 ort =-0.973E-04 (trialstep = 0.505E+00)
search vector abs. value= 0.756E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948006676E+04 0.67914E-03 -0.13707E+00 1704 0.141E+00 0.287E-01
DAV: 2 -0.242948258921E+04 -0.25225E-02 -0.29973E-02 1968 0.189E-01 0.152E-01
DAV: 3 -0.242948239034E+04 0.19887E-03 -0.96395E-04 2076 0.363E-02 0.101E-01
DAV: 4 -0.242948239519E+04 -0.48412E-05 -0.12606E-03 2220 0.351E-02 0.982E-02
DAV: 5 -0.242948229925E+04 0.95935E-04 -0.10092E-03 2265 0.298E-02 0.483E-02
DAV: 6 -0.242948228358E+04 0.15667E-04 -0.31448E-04 2121 0.151E-02 0.217E-02
DAV: 7 -0.242948227956E+04 0.40205E-05 -0.36512E-05 1419 0.770E-03
417 F= -.24294823E+04 E0= -.24295667E+04 d E =-.153457E-02
trial-energy change: -0.001535 1 .order -0.001522 -0.002496 -0.000547
step: 0.6469(harm= 0.6469) dis= 0.00517 next Energy= -2429.482343 (dE=-0.160E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948217368E+04 0.10990E-03 -0.10799E-01 1704 0.395E-01 0.832E-02
DAV: 2 -0.242948238087E+04 -0.20719E-03 -0.24196E-03 1977 0.537E-02 0.427E-02
DAV: 3 -0.242948236526E+04 0.15606E-04 -0.73125E-05 1860 0.107E-02 0.282E-02
DAV: 4 -0.242948236415E+04 0.11167E-05 -0.96445E-05 1536 0.996E-03
418 F= -.24294824E+04 E0= -.24295669E+04 d E =-.161916E-02
curvature: -4.95 expect dE=-0.249E-01 dE for cont linesearch -0.164E-05
trial: gam= 0.98213 g(F)= 0.504E-02 g(S)= 0.000E+00 ort = 0.158E-03 (trialstep = 0.515E+00)
search vector abs. value= 0.783E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948181061E+04 0.55466E-03 -0.14102E+00 1704 0.142E+00 0.276E-01
DAV: 2 -0.242948429738E+04 -0.24868E-02 -0.29985E-02 1950 0.189E-01 0.156E-01
DAV: 3 -0.242948411092E+04 0.18646E-03 -0.11866E-03 2094 0.371E-02 0.105E-01
DAV: 4 -0.242948408277E+04 0.28143E-04 -0.14612E-03 2157 0.337E-02 0.805E-02
DAV: 5 -0.242948400687E+04 0.75903E-04 -0.75803E-04 2085 0.262E-02 0.278E-02
DAV: 6 -0.242948400809E+04 -0.12173E-05 -0.13801E-04 2022 0.119E-02 0.226E-02
DAV: 7 -0.242948400246E+04 0.56298E-05 -0.31819E-05 1113 0.664E-03
419 F= -.24294840E+04 E0= -.24295685E+04 d E =-.163831E-02
trial-energy change: -0.001638 1 .order -0.001665 -0.002678 -0.000653
step: 0.6815(harm= 0.6815) dis= 0.00558 next Energy= -2429.484135 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948387211E+04 0.13597E-03 -0.14740E-01 1704 0.460E-01 0.911E-02
DAV: 2 -0.242948414705E+04 -0.27493E-03 -0.32283E-03 1950 0.620E-02 0.512E-02
DAV: 3 -0.242948413249E+04 0.14562E-04 -0.16401E-04 2067 0.138E-02 0.395E-02
DAV: 4 -0.242948412545E+04 0.70330E-05 -0.18704E-04 1626 0.118E-02 0.330E-02
DAV: 5 -0.242948411948E+04 0.59732E-05 -0.13142E-04 1923 0.107E-02 0.180E-02
DAV: 6 -0.242948411578E+04 0.37028E-05 -0.41755E-05 1221 0.556E-03
420 F= -.24294841E+04 E0= -.24295686E+04 d E =-.175163E-02
curvature: -5.13 expect dE=-0.261E-01 dE for cont linesearch -0.197E-07
trial: gam= 1.01396 g(F)= 0.508E-02 g(S)= 0.000E+00 ort = 0.173E-04 (trialstep = 0.502E+00)
search vector abs. value= 0.856E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948333850E+04 0.78098E-03 -0.14632E+00 1704 0.145E+00 0.290E-01
DAV: 2 -0.242948599044E+04 -0.26519E-02 -0.31598E-02 1950 0.194E-01 0.157E-01
DAV: 3 -0.242948578739E+04 0.20304E-03 -0.10390E-03 2094 0.369E-02 0.105E-01
DAV: 4 -0.242948582212E+04 -0.34730E-04 -0.18759E-03 2319 0.365E-02 0.114E-01
DAV: 5 -0.242948569178E+04 0.13034E-03 -0.12026E-03 2292 0.302E-02 0.415E-02
DAV: 6 -0.242948568289E+04 0.88921E-05 -0.25309E-04 2022 0.153E-02 0.206E-02
DAV: 7 -0.242948567932E+04 0.35686E-05 -0.40083E-05 1563 0.789E-03
421 F= -.24294857E+04 E0= -.24295700E+04 d E =-.156355E-02
trial-energy change: -0.001564 1 .order -0.001551 -0.002559 -0.000542
step: 0.6363(harm= 0.6363) dis= 0.00567 next Energy= -2429.485739 (dE=-0.162E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948556457E+04 0.11833E-03 -0.10571E-01 1704 0.391E-01 0.806E-02
DAV: 2 -0.242948576369E+04 -0.19912E-03 -0.23311E-03 1950 0.527E-02 0.422E-02
DAV: 3 -0.242948574953E+04 0.14154E-04 -0.72337E-05 1833 0.103E-02 0.277E-02
DAV: 4 -0.242948575095E+04 -0.14197E-05 -0.12147E-04 1482 0.101E-02 0.272E-02
DAV: 5 -0.242948574296E+04 0.79974E-05 -0.80264E-05 1374 0.838E-03
422 F= -.24294857E+04 E0= -.24295701E+04 d E =-.162718E-02
curvature: -5.34 expect dE=-0.266E-01 dE for cont linesearch -0.136E-06
trial: gam= 0.97888 g(F)= 0.498E-02 g(S)= 0.000E+00 ort =-0.466E-04 (trialstep = 0.521E+00)
search vector abs. value= 0.869E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948458535E+04 0.11656E-02 -0.16403E+00 1704 0.154E+00 0.311E-01
DAV: 2 -0.242948760702E+04 -0.30217E-02 -0.35598E-02 1950 0.206E-01 0.172E-01
DAV: 3 -0.242948744482E+04 0.16220E-03 -0.19875E-03 2148 0.453E-02 0.137E-01
DAV: 4 -0.242948733448E+04 0.11034E-03 -0.21046E-03 2292 0.375E-02 0.110E-01
DAV: 5 -0.242948726870E+04 0.65779E-04 -0.13655E-03 2184 0.347E-02 0.593E-02
DAV: 6 -0.242948722800E+04 0.40697E-04 -0.50467E-04 2094 0.192E-02 0.213E-02
DAV: 7 -0.242948722626E+04 0.17338E-05 -0.51467E-05 1797 0.886E-03
423 F= -.24294872E+04 E0= -.24295719E+04 d E =-.148331E-02
trial-energy change: -0.001483 1 .order -0.001491 -0.002571 -0.000412
step: 0.6199(harm= 0.6199) dis= 0.00564 next Energy= -2429.487274 (dE=-0.153E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948715545E+04 0.72544E-04 -0.59927E-02 1704 0.294E-01 0.624E-02
DAV: 2 -0.242948727390E+04 -0.11844E-03 -0.13628E-03 1959 0.402E-02 0.333E-02
DAV: 3 -0.242948726838E+04 0.55190E-05 -0.78114E-05 1581 0.935E-03
424 F= -.24294873E+04 E0= -.24295720E+04 d E =-.152542E-02
curvature: -5.45 expect dE=-0.250E-01 dE for cont linesearch -0.247E-05
trial: gam= 0.84437 g(F)= 0.458E-02 g(S)= 0.000E+00 ort = 0.198E-03 (trialstep = 0.540E+00)
search vector abs. value= 0.669E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948661323E+04 0.66067E-03 -0.13514E+00 1704 0.139E+00 0.288E-01
DAV: 2 -0.242948903589E+04 -0.24227E-02 -0.29762E-02 1950 0.188E-01 0.167E-01
DAV: 3 -0.242948886444E+04 0.17145E-03 -0.24774E-03 2220 0.448E-02 0.131E-01
DAV: 4 -0.242948875342E+04 0.11102E-03 -0.21089E-03 2301 0.349E-02 0.990E-02
DAV: 5 -0.242948873785E+04 0.15564E-04 -0.12480E-03 2211 0.318E-02 0.672E-02
DAV: 6 -0.242948867541E+04 0.62444E-04 -0.47212E-04 2085 0.192E-02 0.190E-02
DAV: 7 -0.242948867592E+04 -0.51352E-06 -0.48758E-05 1779 0.842E-03
425 F= -.24294887E+04 E0= -.24295733E+04 d E =-.140754E-02
trial-energy change: -0.001408 1 .order -0.001441 -0.002565 -0.000318
step: 0.6168(harm= 0.6168) dis= 0.00475 next Energy= -2429.488732 (dE=-0.146E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948864800E+04 0.27403E-04 -0.27183E-02 1716 0.198E-01 0.427E-02
DAV: 2 -0.242948870314E+04 -0.55135E-04 -0.63921E-04 1986 0.276E-02 0.230E-02
DAV: 3 -0.242948869979E+04 0.33471E-05 -0.37475E-05 1356 0.660E-03
426 F= -.24294887E+04 E0= -.24295733E+04 d E =-.143141E-02
curvature: -4.34 expect dE=-0.168E-01 dE for cont linesearch -0.250E-05
trial: gam= 0.84133 g(F)= 0.388E-02 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.556E+00)
search vector abs. value= 0.515E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948827033E+04 0.43281E-03 -0.10818E+00 1704 0.125E+00 0.261E-01
DAV: 2 -0.242949024786E+04 -0.19775E-02 -0.24268E-02 1986 0.170E-01 0.162E-01
DAV: 3 -0.242949019139E+04 0.56469E-04 -0.35203E-03 2310 0.464E-02 0.153E-01
DAV: 4 -0.242948995538E+04 0.23601E-03 -0.18385E-03 2337 0.333E-02 0.786E-02
DAV: 5 -0.242948994873E+04 0.66480E-05 -0.69562E-04 2031 0.284E-02 0.401E-02
DAV: 6 -0.242948992551E+04 0.23221E-04 -0.31315E-04 2067 0.154E-02 0.172E-02
DAV: 7 -0.242948992218E+04 0.33267E-05 -0.25162E-05 1401 0.683E-03
427 F= -.24294899E+04 E0= -.24295741E+04 d E =-.122239E-02
trial-energy change: -0.001222 1 .order -0.001249 -0.002246 -0.000253
step: 0.6261(harm= 0.6261) dis= 0.00413 next Energy= -2429.489965 (dE=-0.127E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948990526E+04 0.20253E-04 -0.17527E-02 1716 0.159E-01 0.352E-02
DAV: 2 -0.242948994119E+04 -0.35938E-04 -0.43331E-04 1995 0.227E-02 0.215E-02
DAV: 3 -0.242948993954E+04 0.16513E-05 -0.64159E-05 1347 0.663E-03
428 F= -.24294899E+04 E0= -.24295740E+04 d E =-.123975E-02
curvature: -3.99 expect dE=-0.151E-01 dE for cont linesearch -0.158E-05
trial: gam= 0.96490 g(F)= 0.378E-02 g(S)= 0.000E+00 ort = 0.143E-03 (trialstep = 0.564E+00)
search vector abs. value= 0.520E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948930305E+04 0.63815E-03 -0.11539E+00 1704 0.129E+00 0.267E-01
DAV: 2 -0.242949142107E+04 -0.21180E-02 -0.25108E-02 1968 0.174E-01 0.147E-01
DAV: 3 -0.242949129570E+04 0.12537E-03 -0.13723E-03 2211 0.378E-02 0.119E-01
DAV: 4 -0.242949123625E+04 0.59454E-04 -0.16747E-03 2382 0.324E-02 0.101E-01
DAV: 5 -0.242949114308E+04 0.93168E-04 -0.80745E-04 2130 0.282E-02 0.210E-02
DAV: 6 -0.242949115042E+04 -0.73419E-05 -0.12544E-04 2004 0.125E-02 0.175E-02
DAV: 7 -0.242949114718E+04 0.32453E-05 -0.22906E-05 1131 0.619E-03
429 F= -.24294911E+04 E0= -.24295752E+04 d E =-.120763E-02
trial-energy change: -0.001208 1 .order -0.001232 -0.002210 -0.000253
step: 0.6372(harm= 0.6372) dis= 0.00420 next Energy= -2429.491188 (dE=-0.125E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949112724E+04 0.23180E-04 -0.19384E-02 1716 0.168E-01 0.366E-02
DAV: 2 -0.242949116646E+04 -0.39215E-04 -0.44994E-04 1995 0.232E-02 0.191E-02
DAV: 3 -0.242949116484E+04 0.16141E-05 -0.25790E-05 1239 0.556E-03
430 F= -.24294912E+04 E0= -.24295752E+04 d E =-.122530E-02
curvature: -4.23 expect dE=-0.156E-01 dE for cont linesearch -0.114E-05
trial: gam= 0.91397 g(F)= 0.368E-02 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.579E+00)
search vector abs. value= 0.474E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949055872E+04 0.60773E-03 -0.11130E+00 1704 0.127E+00 0.267E-01
DAV: 2 -0.242949254978E+04 -0.19911E-02 -0.24387E-02 1968 0.172E-01 0.145E-01
DAV: 3 -0.242949240521E+04 0.14456E-03 -0.14510E-03 2211 0.376E-02 0.114E-01
DAV: 4 -0.242949236844E+04 0.36772E-04 -0.19690E-03 2391 0.322E-02 0.102E-01
DAV: 5 -0.242949227462E+04 0.93827E-04 -0.76668E-04 2157 0.288E-02 0.337E-02
DAV: 6 -0.242949226939E+04 0.52282E-05 -0.21310E-04 2031 0.145E-02 0.189E-02
DAV: 7 -0.242949226501E+04 0.43781E-05 -0.24906E-05 1311 0.698E-03
431 F= -.24294923E+04 E0= -.24295767E+04 d E =-.110017E-02
trial-energy change: -0.001100 1 .order -0.001116 -0.002190 -0.000041
step: 0.5899(harm= 0.5899) dis= 0.00361 next Energy= -2429.492281 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949226277E+04 0.66197E-05 -0.43416E-04 1779 0.255E-02 0.899E-03
DAV: 2 -0.242949226328E+04 -0.51474E-06 -0.16524E-05 1266 0.493E-03
432 F= -.24294923E+04 E0= -.24295768E+04 d E =-.109844E-02
curvature: -3.69 expect dE=-0.124E-01 dE for cont linesearch -0.745E-08
trial: gam= 0.89344 g(F)= 0.337E-02 g(S)= 0.000E+00 ort =-0.978E-05 (trialstep = 0.581E+00)
search vector abs. value= 0.412E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949183461E+04 0.42816E-03 -0.93686E-01 1704 0.116E+00 0.243E-01
DAV: 2 -0.242949351645E+04 -0.16818E-02 -0.20396E-02 1977 0.157E-01 0.132E-01
DAV: 3 -0.242949339325E+04 0.12320E-03 -0.10133E-03 2166 0.333E-02 0.101E-01
DAV: 4 -0.242949337619E+04 0.17061E-04 -0.14600E-03 2382 0.297E-02 0.945E-02
DAV: 5 -0.242949329126E+04 0.84924E-04 -0.70544E-04 2202 0.262E-02 0.289E-02
DAV: 6 -0.242949328960E+04 0.16629E-05 -0.17246E-04 2031 0.129E-02 0.172E-02
DAV: 7 -0.242949328638E+04 0.32214E-05 -0.24329E-05 1230 0.657E-03
433 F= -.24294933E+04 E0= -.24295777E+04 d E =-.102310E-02
trial-energy change: -0.001023 1 .order -0.001016 -0.001951 -0.000080
step: 0.6060(harm= 0.6060) dis= 0.00340 next Energy= -2429.493281 (dE=-0.102E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949328377E+04 0.58289E-05 -0.17586E-03 1734 0.507E-02 0.138E-02
DAV: 2 -0.242949328756E+04 -0.37893E-05 -0.49857E-05 1779 0.778E-03
434 F= -.24294933E+04 E0= -.24295777E+04 d E =-.102428E-02
curvature: -3.71 expect dE=-0.116E-01 dE for cont linesearch -0.350E-08
trial: gam= 0.89135 g(F)= 0.314E-02 g(S)= 0.000E+00 ort = 0.622E-05 (trialstep = 0.586E+00)
search vector abs. value= 0.358E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949305674E+04 0.22703E-03 -0.81732E-01 1704 0.109E+00 0.231E-01
DAV: 2 -0.242949451694E+04 -0.14602E-02 -0.17973E-02 1968 0.148E-01 0.127E-01
DAV: 3 -0.242949440833E+04 0.10861E-03 -0.12770E-03 2202 0.361E-02 0.971E-02
DAV: 4 -0.242949435925E+04 0.49071E-04 -0.12576E-03 2256 0.297E-02 0.820E-02
DAV: 5 -0.242949432990E+04 0.29356E-04 -0.84261E-04 2175 0.259E-02 0.491E-02
DAV: 6 -0.242949429959E+04 0.30310E-04 -0.27330E-04 2076 0.149E-02 0.165E-02
DAV: 7 -0.242949429848E+04 0.11051E-05 -0.32883E-05 1464 0.734E-03
435 F= -.24294943E+04 E0= -.24295785E+04 d E =-.101092E-02
trial-energy change: -0.001011 1 .order -0.001006 -0.001841 -0.000170
step: 0.6456(harm= 0.6456) dis= 0.00350 next Energy= -2429.494302 (dE=-0.101E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949429136E+04 0.82301E-05 -0.84905E-03 1716 0.111E-01 0.261E-02
DAV: 2 -0.242949430829E+04 -0.16929E-04 -0.20429E-04 2013 0.158E-02 0.136E-02
DAV: 3 -0.242949430680E+04 0.14918E-05 -0.12262E-05 1122 0.421E-03
436 F= -.24294943E+04 E0= -.24295785E+04 d E =-.101923E-02
curvature: -3.68 expect dE=-0.116E-01 dE for cont linesearch -0.505E-06
trial: gam= 0.99828 g(F)= 0.315E-02 g(S)= 0.000E+00 ort = 0.701E-04 (trialstep = 0.549E+00)
search vector abs. value= 0.390E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949406701E+04 0.24128E-03 -0.79965E-01 1704 0.108E+00 0.233E-01
DAV: 2 -0.242949551063E+04 -0.14436E-02 -0.17608E-02 1968 0.146E-01 0.124E-01
DAV: 3 -0.242949540853E+04 0.10210E-03 -0.12383E-03 2121 0.338E-02 0.944E-02
DAV: 4 -0.242949535642E+04 0.52113E-04 -0.11195E-03 2265 0.288E-02 0.762E-02
DAV: 5 -0.242949533529E+04 0.21133E-04 -0.79237E-04 2211 0.252E-02 0.520E-02
DAV: 6 -0.242949530304E+04 0.32242E-04 -0.29304E-04 2067 0.137E-02 0.161E-02
DAV: 7 -0.242949530260E+04 0.44642E-06 -0.30233E-05 1509 0.694E-03
437 F= -.24294953E+04 E0= -.24295796E+04 d E =-.995801E-03
trial-energy change: -0.000996 1 .order -0.001012 -0.001768 -0.000256
step: 0.6425(harm= 0.6425) dis= 0.00371 next Energy= -2429.495340 (dE=-0.103E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949528234E+04 0.20701E-04 -0.23003E-02 1716 0.183E-01 0.413E-02
DAV: 2 -0.242949532745E+04 -0.45109E-04 -0.53062E-04 1986 0.253E-02 0.210E-02
DAV: 3 -0.242949532446E+04 0.29907E-05 -0.30258E-05 1311 0.578E-03
438 F= -.24294953E+04 E0= -.24295796E+04 d E =-.101766E-02
curvature: -3.90 expect dE=-0.121E-01 dE for cont linesearch -0.918E-06
trial: gam= 0.96909 g(F)= 0.310E-02 g(S)= 0.000E+00 ort = 0.959E-04 (trialstep = 0.555E+00)
search vector abs. value= 0.399E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949503568E+04 0.29177E-03 -0.81211E-01 1704 0.108E+00 0.224E-01
DAV: 2 -0.242949648072E+04 -0.14450E-02 -0.17666E-02 1977 0.147E-01 0.126E-01
DAV: 3 -0.242949636342E+04 0.11729E-03 -0.84735E-04 2121 0.314E-02 0.874E-02
DAV: 4 -0.242949633395E+04 0.29470E-04 -0.99438E-04 2220 0.278E-02 0.697E-02
DAV: 5 -0.242949629645E+04 0.37508E-04 -0.61144E-04 2220 0.230E-02 0.379E-02
DAV: 6 -0.242949628519E+04 0.11259E-04 -0.17235E-04 2013 0.114E-02 0.178E-02
DAV: 7 -0.242949628250E+04 0.26825E-05 -0.20656E-05 1212 0.619E-03
439 F= -.24294963E+04 E0= -.24295806E+04 d E =-.958044E-03
trial-energy change: -0.000958 1 .order -0.000974 -0.001770 -0.000177
step: 0.6169(harm= 0.6169) dis= 0.00355 next Energy= -2429.496308 (dE=-0.984E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949627324E+04 0.11950E-04 -0.10135E-02 1716 0.121E-01 0.267E-02
DAV: 2 -0.242949629392E+04 -0.20683E-04 -0.24501E-04 2004 0.172E-02 0.149E-02
DAV: 3 -0.242949629281E+04 0.11134E-05 -0.18597E-05 1131 0.465E-03
440 F= -.24294963E+04 E0= -.24295806E+04 d E =-.968346E-03
curvature: -3.86 expect dE=-0.116E-01 dE for cont linesearch -0.881E-06
trial: gam= 0.92148 g(F)= 0.299E-02 g(S)= 0.000E+00 ort = 0.954E-04 (trialstep = 0.567E+00)
search vector abs. value= 0.371E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949600965E+04 0.28427E-03 -0.80699E-01 1704 0.108E+00 0.229E-01
DAV: 2 -0.242949744154E+04 -0.14319E-02 -0.17420E-02 1977 0.146E-01 0.120E-01
DAV: 3 -0.242949730044E+04 0.14110E-03 -0.41425E-04 2085 0.273E-02 0.745E-02
DAV: 4 -0.242949730503E+04 -0.45879E-05 -0.72966E-04 2094 0.297E-02 0.601E-02
DAV: 5 -0.242949725362E+04 0.51414E-04 -0.47519E-04 2121 0.199E-02 0.257E-02
DAV: 6 -0.242949725143E+04 0.21829E-05 -0.82559E-05 1698 0.830E-03
441 F= -.24294973E+04 E0= -.24295814E+04 d E =-.958626E-03
trial-energy change: -0.000959 1 .order -0.000961 -0.001749 -0.000173
step: 0.6299(harm= 0.6299) dis= 0.00353 next Energy= -2429.497263 (dE=-0.970E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949724046E+04 0.13157E-04 -0.98212E-03 1716 0.120E-01 0.312E-02
DAV: 2 -0.242949726071E+04 -0.20253E-04 -0.25116E-04 2022 0.176E-02 0.142E-02
DAV: 3 -0.242949725952E+04 0.11878E-05 -0.10009E-05 1086 0.441E-03
442 F= -.24294973E+04 E0= -.24295814E+04 d E =-.966717E-03
curvature: -3.79 expect dE=-0.114E-01 dE for cont linesearch -0.196E-05
trial: gam= 0.99044 g(F)= 0.301E-02 g(S)= 0.000E+00 ort = 0.139E-03 (trialstep = 0.542E+00)
search vector abs. value= 0.396E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949698426E+04 0.27645E-03 -0.80592E-01 1704 0.108E+00 0.229E-01
DAV: 2 -0.242949844364E+04 -0.14594E-02 -0.18088E-02 1986 0.148E-01 0.132E-01
DAV: 3 -0.242949832540E+04 0.11823E-03 -0.18082E-03 2112 0.381E-02 0.972E-02
DAV: 4 -0.242949821656E+04 0.10884E-03 -0.92023E-04 2094 0.259E-02 0.568E-02
DAV: 5 -0.242949819363E+04 0.22924E-04 -0.32957E-04 2040 0.222E-02 0.187E-02
DAV: 6 -0.242949819518E+04 -0.15428E-05 -0.87702E-05 1923 0.101E-02
443 F= -.24294982E+04 E0= -.24295823E+04 d E =-.935653E-03
trial-energy change: -0.000936 1 .order -0.000942 -0.001707 -0.000177
step: 0.6049(harm= 0.6049) dis= 0.00361 next Energy= -2429.498211 (dE=-0.952E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949818403E+04 0.96022E-05 -0.10844E-02 1716 0.126E-01 0.321E-02
DAV: 2 -0.242949820689E+04 -0.22861E-04 -0.28853E-04 2004 0.187E-02 0.171E-02
DAV: 3 -0.242949820606E+04 0.83479E-06 -0.44368E-05 1239 0.575E-03
444 F= -.24294982E+04 E0= -.24295823E+04 d E =-.946535E-03
curvature: -3.81 expect dE=-0.110E-01 dE for cont linesearch -0.260E-05
trial: gam= 0.90370 g(F)= 0.289E-02 g(S)= 0.000E+00 ort = 0.165E-03 (trialstep = 0.555E+00)
search vector abs. value= 0.356E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949797063E+04 0.23626E-03 -0.75571E-01 1704 0.105E+00 0.225E-01
DAV: 2 -0.242949939117E+04 -0.14205E-02 -0.17997E-02 1995 0.147E-01 0.136E-01
DAV: 3 -0.242949924984E+04 0.14132E-03 -0.22791E-03 2103 0.415E-02 0.990E-02
DAV: 4 -0.242949913012E+04 0.11973E-03 -0.89608E-04 2085 0.259E-02 0.551E-02
DAV: 5 -0.242949912629E+04 0.38309E-05 -0.41063E-04 2094 0.227E-02 0.414E-02
DAV: 6 -0.242949911090E+04 0.15387E-04 -0.20202E-04 2103 0.118E-02 0.172E-02
DAV: 7 -0.242949910877E+04 0.21268E-05 -0.19528E-05 1212 0.623E-03
445 F= -.24294991E+04 E0= -.24295835E+04 d E =-.902714E-03
trial-energy change: -0.000903 1 .order -0.000930 -0.001685 -0.000175
step: 0.6191(harm= 0.6191) dis= 0.00342 next Energy= -2429.499146 (dE=-0.940E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949909931E+04 0.11585E-04 -0.10238E-02 1716 0.123E-01 0.277E-02
DAV: 2 -0.242949912059E+04 -0.21272E-04 -0.26344E-04 2013 0.178E-02 0.167E-02
DAV: 3 -0.242949911825E+04 0.23320E-05 -0.35561E-05 1257 0.550E-03
446 F= -.24294991E+04 E0= -.24295835E+04 d E =-.912196E-03
curvature: -3.62 expect dE=-0.984E-02 dE for cont linesearch -0.733E-06
trial: gam= 0.95011 g(F)= 0.272E-02 g(S)= 0.000E+00 ort = 0.848E-04 (trialstep = 0.568E+00)
search vector abs. value= 0.350E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949879725E+04 0.32333E-03 -0.74668E-01 1704 0.104E+00 0.217E-01
DAV: 2 -0.242950014531E+04 -0.13481E-02 -0.16587E-02 1995 0.142E-01 0.123E-01
DAV: 3 -0.242950003916E+04 0.10615E-03 -0.12019E-03 2112 0.333E-02 0.905E-02
DAV: 4 -0.242949997888E+04 0.60274E-04 -0.98779E-04 2238 0.256E-02 0.641E-02
DAV: 5 -0.242949996877E+04 0.10116E-04 -0.61422E-04 2211 0.226E-02 0.484E-02
DAV: 6 -0.242949994194E+04 0.26830E-04 -0.23595E-04 2085 0.126E-02 0.155E-02
DAV: 7 -0.242949994154E+04 0.40188E-06 -0.24644E-05 1374 0.658E-03
447 F= -.24294999E+04 E0= -.24295842E+04 d E =-.823282E-03
trial-energy change: -0.000823 1 .order -0.000831 -0.001587 -0.000075
step: 0.5956(harm= 0.5956) dis= 0.00309 next Energy= -2429.499951 (dE=-0.833E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949993950E+04 0.24396E-05 -0.18619E-03 1734 0.523E-02 0.137E-02
DAV: 2 -0.242949994362E+04 -0.41212E-05 -0.52614E-05 1761 0.800E-03
448 F= -.24294999E+04 E0= -.24295841E+04 d E =-.825366E-03
curvature: -3.73 expect dE=-0.106E-01 dE for cont linesearch -0.101E-07
trial: gam= 0.96787 g(F)= 0.284E-02 g(S)= 0.000E+00 ort = 0.976E-05 (trialstep = 0.563E+00)
search vector abs. value= 0.356E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949962545E+04 0.31405E-03 -0.76078E-01 1704 0.106E+00 0.220E-01
DAV: 2 -0.242950100455E+04 -0.13791E-02 -0.16666E-02 1986 0.143E-01 0.119E-01
DAV: 3 -0.242950089099E+04 0.11356E-03 -0.72904E-04 2103 0.309E-02 0.834E-02
DAV: 4 -0.242950087607E+04 0.14917E-04 -0.89250E-04 2247 0.279E-02 0.735E-02
DAV: 5 -0.242950083291E+04 0.43162E-04 -0.74257E-04 2247 0.239E-02 0.458E-02
DAV: 6 -0.242950081345E+04 0.19456E-04 -0.25581E-04 2139 0.124E-02 0.167E-02
DAV: 7 -0.242950081232E+04 0.11330E-05 -0.25267E-05 1311 0.616E-03
449 F= -.24295008E+04 E0= -.24295848E+04 d E =-.868702E-03
trial-energy change: -0.000869 1 .order -0.000855 -0.001604 -0.000107
step: 0.6030(harm= 0.6030) dis= 0.00305 next Energy= -2429.500803 (dE=-0.859E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950080746E+04 0.59965E-05 -0.39386E-03 1734 0.763E-02 0.184E-02
DAV: 2 -0.242950081590E+04 -0.84395E-05 -0.10099E-04 1968 0.112E-02 0.969E-03
DAV: 3 -0.242950081526E+04 0.63900E-06 -0.82871E-06 1005 0.331E-03
450 F= -.24295008E+04 E0= -.24295848E+04 d E =-.871639E-03
curvature: -3.77 expect dE=-0.101E-01 dE for cont linesearch -0.375E-06
trial: gam= 0.89903 g(F)= 0.268E-02 g(S)= 0.000E+00 ort = 0.595E-04 (trialstep = 0.571E+00)
search vector abs. value= 0.316E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950051364E+04 0.30226E-03 -0.71035E-01 1704 0.102E+00 0.217E-01
DAV: 2 -0.242950180526E+04 -0.12916E-02 -0.15791E-02 1995 0.139E-01 0.116E-01
DAV: 3 -0.242950169973E+04 0.10554E-03 -0.10576E-03 2094 0.315E-02 0.824E-02
DAV: 4 -0.242950165279E+04 0.46934E-04 -0.85350E-04 2148 0.259E-02 0.612E-02
DAV: 5 -0.242950163633E+04 0.16465E-04 -0.59322E-04 2202 0.232E-02 0.480E-02
DAV: 6 -0.242950161246E+04 0.23865E-04 -0.23045E-04 2130 0.121E-02 0.156E-02
DAV: 7 -0.242950161181E+04 0.64958E-06 -0.20599E-05 1248 0.581E-03
451 F= -.24295016E+04 E0= -.24295858E+04 d E =-.796553E-03
trial-energy change: -0.000797 1 .order -0.000801 -0.001558 -0.000044
step: 0.5876(harm= 0.5876) dis= 0.00271 next Energy= -2429.501617 (dE=-0.802E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950161006E+04 0.23991E-05 -0.64532E-04 1770 0.311E-02 0.981E-03
DAV: 2 -0.242950161151E+04 -0.14480E-05 -0.23974E-05 1293 0.558E-03
452 F= -.24295016E+04 E0= -.24295858E+04 d E =-.796252E-03
curvature: -3.40 expect dE=-0.829E-02 dE for cont linesearch -0.569E-09
trial: gam= 0.90356 g(F)= 0.244E-02 g(S)= 0.000E+00 ort =-0.230E-05 (trialstep = 0.574E+00)
search vector abs. value= 0.282E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950137638E+04 0.23368E-03 -0.61551E-01 1704 0.949E-01 0.198E-01
DAV: 2 -0.242950248929E+04 -0.11129E-02 -0.13549E-02 1986 0.129E-01 0.109E-01
DAV: 3 -0.242950240772E+04 0.81568E-04 -0.85105E-04 2184 0.298E-02 0.832E-02
DAV: 4 -0.242950238051E+04 0.27214E-04 -0.96030E-04 2274 0.252E-02 0.722E-02
DAV: 5 -0.242950234844E+04 0.32070E-04 -0.58815E-04 2157 0.224E-02 0.378E-02
DAV: 6 -0.242950233242E+04 0.16015E-04 -0.18975E-04 2013 0.118E-02 0.145E-02
DAV: 7 -0.242950233079E+04 0.16341E-05 -0.19914E-05 1221 0.604E-03
453 F= -.24295023E+04 E0= -.24295866E+04 d E =-.719279E-03
trial-energy change: -0.000719 1 .order -0.000718 -0.001399 -0.000037
step: 0.5898(harm= 0.5898) dis= 0.00237 next Energy= -2429.502330 (dE=-0.719E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950232926E+04 0.31672E-05 -0.47553E-04 1770 0.267E-02 0.829E-03
DAV: 2 -0.242950233023E+04 -0.97344E-06 -0.16221E-05 1185 0.463E-03
454 F= -.24295023E+04 E0= -.24295866E+04 d E =-.718720E-03
curvature: -3.41 expect dE=-0.740E-02 dE for cont linesearch -0.365E-07
trial: gam= 0.87124 g(F)= 0.217E-02 g(S)= 0.000E+00 ort =-0.174E-04 (trialstep = 0.577E+00)
search vector abs. value= 0.236E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950216530E+04 0.16396E-03 -0.52048E-01 1704 0.874E-01 0.187E-01
DAV: 2 -0.242950311375E+04 -0.94845E-03 -0.11533E-02 1995 0.119E-01 0.100E-01
DAV: 3 -0.242950305198E+04 0.61772E-04 -0.83530E-04 2220 0.282E-02 0.814E-02
DAV: 4 -0.242950301227E+04 0.39708E-04 -0.80348E-04 2283 0.234E-02 0.636E-02
DAV: 5 -0.242950299054E+04 0.21726E-04 -0.45592E-04 2139 0.205E-02 0.338E-02
DAV: 6 -0.242950297659E+04 0.13947E-04 -0.16156E-04 1914 0.110E-02 0.131E-02
DAV: 7 -0.242950297523E+04 0.13685E-05 -0.17059E-05 1167 0.561E-03
455 F= -.24295030E+04 E0= -.24295871E+04 d E =-.644996E-03
trial-energy change: -0.000645 1 .order -0.000644 -0.001242 -0.000045
step: 0.5988(harm= 0.5988) dis= 0.00201 next Energy= -2429.502975 (dE=-0.644E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950297371E+04 0.28825E-05 -0.74012E-04 1770 0.332E-02 0.940E-03
DAV: 2 -0.242950297513E+04 -0.14150E-05 -0.21524E-05 1275 0.537E-03
456 F= -.24295030E+04 E0= -.24295871E+04 d E =-.644897E-03
curvature: -3.28 expect dE=-0.715E-02 dE for cont linesearch -0.576E-07
trial: gam= 0.99022 g(F)= 0.218E-02 g(S)= 0.000E+00 ort =-0.203E-04 (trialstep = 0.543E+00)
search vector abs. value= 0.252E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950289611E+04 0.77602E-04 -0.49348E-01 1704 0.852E-01 0.180E-01
DAV: 2 -0.242950378500E+04 -0.88889E-03 -0.10682E-02 1995 0.115E-01 0.945E-02
DAV: 3 -0.242950370857E+04 0.76434E-04 -0.34032E-04 2103 0.223E-02 0.639E-02
DAV: 4 -0.242950372851E+04 -0.19938E-04 -0.67538E-04 2355 0.224E-02 0.745E-02
DAV: 5 -0.242950366753E+04 0.60981E-04 -0.44757E-04 2265 0.188E-02 0.207E-02
DAV: 6 -0.242950366925E+04 -0.17216E-05 -0.86822E-05 1725 0.863E-03
457 F= -.24295037E+04 E0= -.24295879E+04 d E =-.694120E-03
trial-energy change: -0.000694 1 .order -0.000679 -0.001173 -0.000185
step: 0.6442(harm= 0.6442) dis= 0.00218 next Energy= -2429.503671 (dE=-0.696E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950365595E+04 0.11575E-04 -0.17303E-02 1716 0.160E-01 0.378E-02
DAV: 2 -0.242950369092E+04 -0.34965E-04 -0.41125E-04 2004 0.226E-02 0.182E-02
DAV: 3 -0.242950368876E+04 0.21593E-05 -0.13546E-05 1122 0.478E-03
458 F= -.24295037E+04 E0= -.24295880E+04 d E =-.713629E-03
curvature: -3.76 expect dE=-0.829E-02 dE for cont linesearch -0.151E-05
trial: gam= 0.96897 g(F)= 0.221E-02 g(S)= 0.000E+00 ort = 0.101E-03 (trialstep = 0.545E+00)
search vector abs. value= 0.261E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950354770E+04 0.14322E-03 -0.52434E-01 1704 0.877E-01 0.188E-01
DAV: 2 -0.242950449144E+04 -0.94375E-03 -0.11601E-02 1995 0.120E-01 0.102E-01
DAV: 3 -0.242950441118E+04 0.80258E-04 -0.79493E-04 2103 0.278E-02 0.728E-02
DAV: 4 -0.242950437022E+04 0.40963E-04 -0.65157E-04 2094 0.217E-02 0.491E-02
DAV: 5 -0.242950434490E+04 0.25321E-04 -0.25679E-04 2049 0.180E-02 0.148E-02
DAV: 6 -0.242950434590E+04 -0.99772E-06 -0.58079E-05 1689 0.843E-03
459 F= -.24295043E+04 E0= -.24295888E+04 d E =-.657142E-03
trial-energy change: -0.000657 1 .order -0.000662 -0.001254 -0.000069
step: 0.5764(harm= 0.5764) dis= 0.00195 next Energy= -2429.504352 (dE=-0.664E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950434303E+04 0.18688E-05 -0.18397E-03 1752 0.521E-02 0.168E-02
DAV: 2 -0.242950434726E+04 -0.42306E-05 -0.63637E-05 1833 0.865E-03
460 F= -.24295043E+04 E0= -.24295888E+04 d E =-.658506E-03
curvature: -3.27 expect dE=-0.636E-02 dE for cont linesearch -0.224E-06
trial: gam= 0.87518 g(F)= 0.195E-02 g(S)= 0.000E+00 ort = 0.423E-04 (trialstep = 0.551E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950429090E+04 0.52130E-04 -0.44451E-01 1704 0.806E-01 0.174E-01
DAV: 2 -0.242950513298E+04 -0.84208E-03 -0.10356E-02 1995 0.112E-01 0.111E-01
DAV: 3 -0.242950509738E+04 0.35599E-04 -0.18409E-03 2346 0.328E-02 0.103E-01
DAV: 4 -0.242950498574E+04 0.11164E-03 -0.83439E-04 2355 0.221E-02 0.511E-02
DAV: 5 -0.242950499820E+04 -0.12458E-04 -0.41246E-04 2076 0.194E-02 0.391E-02
DAV: 6 -0.242950497350E+04 0.24698E-04 -0.19731E-04 2022 0.121E-02 0.109E-02
DAV: 7 -0.242950497351E+04 -0.54424E-08 -0.15762E-05 1122 0.483E-03
461 F= -.24295050E+04 E0= -.24295892E+04 d E =-.626248E-03
trial-energy change: -0.000626 1 .order -0.000616 -0.001094 -0.000138
step: 0.6308(harm= 0.6308) dis= 0.00200 next Energy= -2429.504974 (dE=-0.626E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950496848E+04 0.50271E-05 -0.94112E-03 1716 0.117E-01 0.268E-02
DAV: 2 -0.242950498799E+04 -0.19512E-04 -0.23366E-04 2013 0.168E-02 0.155E-02
DAV: 3 -0.242950498697E+04 0.10212E-05 -0.31613E-05 1131 0.485E-03
462 F= -.24295050E+04 E0= -.24295892E+04 d E =-.639706E-03
curvature: -3.50 expect dE=-0.721E-02 dE for cont linesearch -0.180E-05
trial: gam= 1.02427 g(F)= 0.206E-02 g(S)= 0.000E+00 ort = 0.106E-03 (trialstep = 0.492E+00)
search vector abs. value= 0.254E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950499307E+04 -0.50851E-05 -0.40879E-01 1704 0.775E-01 0.167E-01
DAV: 2 -0.242950576231E+04 -0.76924E-03 -0.93416E-03 1995 0.107E-01 0.107E-01
DAV: 3 -0.242950573454E+04 0.27778E-04 -0.16420E-03 2328 0.324E-02 0.103E-01
DAV: 4 -0.242950562050E+04 0.11404E-03 -0.76652E-04 2310 0.216E-02 0.480E-02
DAV: 5 -0.242950562649E+04 -0.59842E-05 -0.34826E-04 2031 0.184E-02 0.318E-02
DAV: 6 -0.242950560966E+04 0.16822E-04 -0.15702E-04 1887 0.111E-02 0.108E-02
DAV: 7 -0.242950560899E+04 0.66878E-06 -0.13545E-05 1086 0.473E-03
463 F= -.24295056E+04 E0= -.24295895E+04 d E =-.622026E-03
trial-energy change: -0.000622 1 .order -0.000635 -0.001068 -0.000203
step: 0.6071(harm= 0.6071) dis= 0.00213 next Energy= -2429.505646 (dE=-0.659E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950559598E+04 0.13680E-04 -0.22608E-02 1704 0.182E-01 0.404E-02
DAV: 2 -0.242950564248E+04 -0.46502E-04 -0.56011E-04 2013 0.261E-02 0.270E-02
DAV: 3 -0.242950564002E+04 0.24634E-05 -0.11273E-04 1482 0.831E-03 0.251E-02
DAV: 4 -0.242950563310E+04 0.69233E-05 -0.45272E-05 1140 0.549E-03
464 F= -.24295056E+04 E0= -.24295895E+04 d E =-.646130E-03
curvature: -3.55 expect dE=-0.752E-02 dE for cont linesearch -0.155E-05
trial: gam= 1.01195 g(F)= 0.212E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.461E+00)
search vector abs. value= 0.283E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950565640E+04 -0.16383E-04 -0.39240E-01 1704 0.759E-01 0.158E-01
DAV: 2 -0.242950636049E+04 -0.70409E-03 -0.84288E-03 1995 0.102E-01 0.839E-02
DAV: 3 -0.242950629787E+04 0.62625E-04 -0.19991E-04 2085 0.189E-02 0.534E-02
DAV: 4 -0.242950630431E+04 -0.64406E-05 -0.33917E-04 2130 0.198E-02 0.456E-02
DAV: 5 -0.242950627619E+04 0.28117E-04 -0.23734E-04 2139 0.146E-02 0.214E-02
DAV: 6 -0.242950627377E+04 0.24264E-05 -0.56369E-05 1365 0.652E-03
465 F= -.24295063E+04 E0= -.24295904E+04 d E =-.640668E-03
trial-energy change: -0.000641 1 .order -0.000647 -0.001027 -0.000267
step: 0.6236(harm= 0.6236) dis= 0.00238 next Energy= -2429.506327 (dE=-0.694E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950624052E+04 0.35670E-04 -0.48754E-02 1704 0.268E-01 0.589E-02
DAV: 2 -0.242950633477E+04 -0.94245E-04 -0.11146E-03 1995 0.372E-02 0.298E-02
DAV: 3 -0.242950632764E+04 0.71307E-05 -0.32915E-05 1473 0.751E-03
466 F= -.24295063E+04 E0= -.24295905E+04 d E =-.694539E-03
curvature: -3.96 expect dE=-0.907E-02 dE for cont linesearch -0.351E-05
trial: gam= 0.98950 g(F)= 0.229E-02 g(S)= 0.000E+00 ort = 0.158E-03 (trialstep = 0.461E+00)
search vector abs. value= 0.303E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950636219E+04 -0.27424E-04 -0.41977E-01 1704 0.784E-01 0.169E-01
DAV: 2 -0.242950709168E+04 -0.72949E-03 -0.89815E-03 1986 0.105E-01 0.907E-02
DAV: 3 -0.242950702892E+04 0.62755E-04 -0.39387E-04 2148 0.219E-02 0.642E-02
DAV: 4 -0.242950703614E+04 -0.72145E-05 -0.69061E-04 2337 0.207E-02 0.684E-02
DAV: 5 -0.242950699079E+04 0.45350E-04 -0.39524E-04 2229 0.177E-02 0.225E-02
DAV: 6 -0.242950698864E+04 0.21465E-05 -0.98854E-05 1671 0.892E-03
467 F= -.24295070E+04 E0= -.24295913E+04 d E =-.661003E-03
trial-energy change: -0.000661 1 .order -0.000668 -0.001127 -0.000210
step: 0.5667(harm= 0.5667) dis= 0.00227 next Energy= -2429.507020 (dE=-0.692E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950697567E+04 0.15117E-04 -0.22193E-02 1716 0.180E-01 0.417E-02
DAV: 2 -0.242950701919E+04 -0.43525E-04 -0.51630E-04 2004 0.253E-02 0.203E-02
DAV: 3 -0.242950701618E+04 0.30146E-05 -0.15836E-05 1266 0.532E-03
468 F= -.24295070E+04 E0= -.24295914E+04 d E =-.688543E-03
curvature: -3.52 expect dE=-0.742E-02 dE for cont linesearch -0.195E-05
trial: gam= 0.89612 g(F)= 0.211E-02 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.482E+00)
search vector abs. value= 0.267E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950705407E+04 -0.34880E-04 -0.40952E-01 1704 0.776E-01 0.165E-01
DAV: 2 -0.242950779556E+04 -0.74149E-03 -0.90598E-03 1986 0.106E-01 0.982E-02
DAV: 3 -0.242950777740E+04 0.18166E-04 -0.13409E-03 2328 0.301E-02 0.954E-02
DAV: 4 -0.242950768547E+04 0.91930E-04 -0.77851E-04 2319 0.218E-02 0.500E-02
DAV: 5 -0.242950768304E+04 0.24308E-05 -0.28251E-04 2040 0.178E-02 0.257E-02
DAV: 6 -0.242950767270E+04 0.10333E-04 -0.11670E-04 1680 0.101E-02 0.106E-02
DAV: 7 -0.242950767171E+04 0.99566E-06 -0.11776E-05 1032 0.473E-03
469 F= -.24295077E+04 E0= -.24295917E+04 d E =-.655529E-03
trial-energy change: -0.000656 1 .order -0.000664 -0.001073 -0.000255
step: 0.6321(harm= 0.6321) dis= 0.00243 next Energy= -2429.507720 (dE=-0.703E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950764572E+04 0.26988E-04 -0.39772E-02 1710 0.242E-01 0.515E-02
DAV: 2 -0.242950772041E+04 -0.74697E-04 -0.89366E-04 2004 0.332E-02 0.274E-02
DAV: 3 -0.242950771430E+04 0.61168E-05 -0.52252E-05 1413 0.785E-03
470 F= -.24295077E+04 E0= -.24295917E+04 d E =-.698117E-03
curvature: -3.79 expect dE=-0.882E-02 dE for cont linesearch -0.216E-05
trial: gam= 1.05114 g(F)= 0.233E-02 g(S)= 0.000E+00 ort = 0.123E-03 (trialstep = 0.426E+00)
search vector abs. value= 0.321E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950778099E+04 -0.60579E-04 -0.38404E-01 1704 0.751E-01 0.165E-01
DAV: 2 -0.242950844510E+04 -0.66411E-03 -0.82193E-03 1986 0.101E-01 0.876E-02
DAV: 3 -0.242950837771E+04 0.67393E-04 -0.34337E-04 2085 0.210E-02 0.563E-02
DAV: 4 -0.242950837027E+04 0.74352E-05 -0.46889E-04 2112 0.201E-02 0.421E-02
DAV: 5 -0.242950834660E+04 0.23670E-04 -0.26756E-04 2076 0.153E-02 0.146E-02
DAV: 6 -0.242950834702E+04 -0.41588E-06 -0.40957E-05 1338 0.656E-03
471 F= -.24295083E+04 E0= -.24295923E+04 d E =-.632720E-03
trial-energy change: -0.000633 1 .order -0.000641 -0.001047 -0.000235
step: 0.5495(harm= 0.5495) dis= 0.00231 next Energy= -2429.508389 (dE=-0.675E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950833095E+04 0.15651E-04 -0.32374E-02 1704 0.218E-01 0.505E-02
DAV: 2 -0.242950839450E+04 -0.63555E-04 -0.76489E-04 1986 0.307E-02 0.268E-02
DAV: 3 -0.242950839283E+04 0.16784E-05 -0.10297E-04 1500 0.887E-03 0.251E-02
DAV: 4 -0.242950838676E+04 0.60652E-05 -0.63334E-05 1176 0.639E-03
472 F= -.24295084E+04 E0= -.24295924E+04 d E =-.672465E-03
curvature: -3.59 expect dE=-0.791E-02 dE for cont linesearch -0.453E-05
trial: gam= 0.85239 g(F)= 0.221E-02 g(S)= 0.000E+00 ort = 0.201E-03 (trialstep = 0.451E+00)
search vector abs. value= 0.259E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950849139E+04 -0.98566E-04 -0.33615E-01 1704 0.702E-01 0.150E-01
DAV: 2 -0.242950908807E+04 -0.59668E-03 -0.73749E-03 1995 0.957E-02 0.821E-02
DAV: 3 -0.242950903680E+04 0.51272E-04 -0.43984E-04 2139 0.229E-02 0.590E-02
DAV: 4 -0.242950902128E+04 0.15518E-04 -0.51728E-04 2292 0.196E-02 0.511E-02
DAV: 5 -0.242950900524E+04 0.16041E-04 -0.33677E-04 2193 0.165E-02 0.307E-02
DAV: 6 -0.242950899463E+04 0.10612E-04 -0.10050E-04 1635 0.924E-03 0.114E-02
DAV: 7 -0.242950899369E+04 0.93793E-06 -0.14386E-05 1140 0.494E-03
473 F= -.24295090E+04 E0= -.24295933E+04 d E =-.606928E-03
trial-energy change: -0.000607 1 .order -0.000625 -0.001072 -0.000179
step: 0.5413(harm= 0.5413) dis= 0.00212 next Energy= -2429.509030 (dE=-0.643E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950898860E+04 0.60301E-05 -0.13625E-02 1716 0.141E-01 0.314E-02
DAV: 2 -0.242950901451E+04 -0.25917E-04 -0.31701E-04 2031 0.198E-02 0.169E-02
DAV: 3 -0.242950901194E+04 0.25710E-05 -0.21589E-05 1221 0.516E-03
474 F= -.24295090E+04 E0= -.24295934E+04 d E =-.625182E-03
curvature: -2.94 expect dE=-0.563E-02 dE for cont linesearch -0.867E-06
trial: gam= 0.84198 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.872E-04 (trialstep = 0.469E+00)
search vector abs. value= 0.204E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950911727E+04 -0.10275E-03 -0.29175E-01 1704 0.654E-01 0.146E-01
DAV: 2 -0.242950964818E+04 -0.53091E-03 -0.66413E-03 2022 0.908E-02 0.841E-02
DAV: 3 -0.242950961747E+04 0.30708E-04 -0.74183E-04 2202 0.259E-02 0.744E-02
DAV: 4 -0.242950956043E+04 0.57044E-04 -0.47817E-04 2211 0.187E-02 0.445E-02
DAV: 5 -0.242950956288E+04 -0.24576E-05 -0.33862E-04 2112 0.164E-02 0.362E-02
DAV: 6 -0.242950954510E+04 0.17782E-04 -0.14179E-04 1635 0.993E-03 0.945E-03
DAV: 7 -0.242950954568E+04 -0.58164E-06 -0.13629E-05 1113 0.461E-03
475 F= -.24295095E+04 E0= -.24295938E+04 d E =-.533740E-03
trial-energy change: -0.000534 1 .order -0.000540 -0.000931 -0.000149
step: 0.5580(harm= 0.5580) dis= 0.00200 next Energy= -2429.509566 (dE=-0.554E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950954180E+04 0.33053E-05 -0.10598E-02 1716 0.125E-01 0.288E-02
DAV: 2 -0.242950956300E+04 -0.21206E-04 -0.25919E-04 2031 0.178E-02 0.160E-02
DAV: 3 -0.242950956130E+04 0.16977E-05 -0.29256E-05 1212 0.506E-03
476 F= -.24295096E+04 E0= -.24295937E+04 d E =-.549361E-03
curvature: -2.87 expect dE=-0.531E-02 dE for cont linesearch -0.861E-06
trial: gam= 0.92970 g(F)= 0.185E-02 g(S)= 0.000E+00 ort = 0.783E-04 (trialstep = 0.487E+00)
search vector abs. value= 0.196E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950963657E+04 -0.73566E-04 -0.31351E-01 1704 0.678E-01 0.150E-01
DAV: 2 -0.242951022249E+04 -0.58592E-03 -0.72586E-03 2004 0.956E-02 0.101E-01
DAV: 3 -0.242951019901E+04 0.23483E-04 -0.15960E-03 2337 0.326E-02 0.976E-02
DAV: 4 -0.242951008553E+04 0.11348E-03 -0.63777E-04 2283 0.207E-02 0.406E-02
DAV: 5 -0.242951008558E+04 -0.55152E-07 -0.23626E-04 2031 0.172E-02 0.261E-02
DAV: 6 -0.242951007513E+04 0.10454E-04 -0.11159E-04 1698 0.969E-03 0.106E-02
DAV: 7 -0.242951007394E+04 0.11879E-05 -0.11532E-05 1113 0.462E-03
477 F= -.24295101E+04 E0= -.24295938E+04 d E =-.512637E-03
trial-energy change: -0.000513 1 .order -0.000530 -0.000938 -0.000121
step: 0.5588(harm= 0.5588) dis= 0.00200 next Energy= -2429.510100 (dE=-0.539E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951007004E+04 0.50943E-05 -0.69521E-03 1716 0.101E-01 0.233E-02
DAV: 2 -0.242951008411E+04 -0.14071E-04 -0.18273E-04 2049 0.153E-02 0.169E-02
DAV: 3 -0.242951008246E+04 0.16466E-05 -0.44611E-05 1194 0.557E-03
478 F= -.24295101E+04 E0= -.24295937E+04 d E =-.521155E-03
curvature: -2.84 expect dE=-0.522E-02 dE for cont linesearch -0.864E-06
trial: gam= 0.91520 g(F)= 0.184E-02 g(S)= 0.000E+00 ort = 0.772E-04 (trialstep = 0.501E+00)
search vector abs. value= 0.184E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951013285E+04 -0.48748E-04 -0.31794E-01 1704 0.683E-01 0.153E-01
DAV: 2 -0.242951070920E+04 -0.57634E-03 -0.72768E-03 2004 0.951E-02 0.885E-02
DAV: 3 -0.242951067754E+04 0.31654E-04 -0.10535E-03 2292 0.277E-02 0.808E-02
DAV: 4 -0.242951061064E+04 0.66899E-04 -0.61186E-04 2310 0.187E-02 0.452E-02
DAV: 5 -0.242951061409E+04 -0.34424E-05 -0.31055E-04 2094 0.169E-02 0.350E-02
DAV: 6 -0.242951059527E+04 0.18820E-04 -0.14704E-04 1860 0.106E-02 0.948E-03
DAV: 7 -0.242951059533E+04 -0.63999E-07 -0.12112E-05 1086 0.434E-03
479 F= -.24295106E+04 E0= -.24295946E+04 d E =-.512871E-03
trial-energy change: -0.000513 1 .order -0.000519 -0.000956 -0.000082
step: 0.5480(harm= 0.5480) dis= 0.00192 next Energy= -2429.510605 (dE=-0.522E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951059405E+04 0.12190E-05 -0.28210E-03 1734 0.645E-02 0.161E-02
DAV: 2 -0.242951059989E+04 -0.58437E-05 -0.74345E-05 1968 0.957E-03
480 F= -.24295106E+04 E0= -.24295946E+04 d E =-.517431E-03
curvature: -2.65 expect dE=-0.489E-02 dE for cont linesearch -0.461E-08
trial: gam= 0.96420 g(F)= 0.185E-02 g(S)= 0.000E+00 ort =-0.567E-05 (trialstep = 0.496E+00)
search vector abs. value= 0.190E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951070212E+04 -0.10807E-03 -0.31112E-01 1704 0.675E-01 0.152E-01
DAV: 2 -0.242951129353E+04 -0.59141E-03 -0.77530E-03 2031 0.971E-02 0.105E-01
DAV: 3 -0.242951121806E+04 0.75465E-04 -0.17200E-03 2211 0.340E-02 0.824E-02
DAV: 4 -0.242951113752E+04 0.80540E-04 -0.57655E-04 2184 0.205E-02 0.473E-02
DAV: 5 -0.242951113698E+04 0.54690E-06 -0.37928E-04 2139 0.169E-02 0.399E-02
DAV: 6 -0.242951111479E+04 0.22186E-04 -0.15590E-04 1923 0.116E-02 0.942E-03
DAV: 7 -0.242951111541E+04 -0.61504E-06 -0.20320E-05 1275 0.542E-03
481 F= -.24295111E+04 E0= -.24295955E+04 d E =-.515515E-03
trial-energy change: -0.000516 1 .order -0.000511 -0.000914 -0.000108
step: 0.5626(harm= 0.5626) dis= 0.00205 next Energy= -2429.511118 (dE=-0.518E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951111231E+04 0.24822E-05 -0.56837E-03 1734 0.915E-02 0.220E-02
DAV: 2 -0.242951112436E+04 -0.12053E-04 -0.15792E-04 2058 0.140E-02 0.158E-02
DAV: 3 -0.242951112210E+04 0.22572E-05 -0.38313E-05 1230 0.530E-03
482 F= -.24295111E+04 E0= -.24295957E+04 d E =-.522214E-03
curvature: -2.89 expect dE=-0.531E-02 dE for cont linesearch -0.594E-06
trial: gam= 0.92382 g(F)= 0.184E-02 g(S)= 0.000E+00 ort = 0.624E-04 (trialstep = 0.509E+00)
search vector abs. value= 0.181E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951118672E+04 -0.62363E-04 -0.31299E-01 1704 0.679E-01 0.153E-01
DAV: 2 -0.242951177871E+04 -0.59199E-03 -0.75922E-03 2040 0.957E-02 0.998E-02
DAV: 3 -0.242951173437E+04 0.44338E-04 -0.15558E-03 2328 0.328E-02 0.890E-02
DAV: 4 -0.242951164617E+04 0.88205E-04 -0.69310E-04 2283 0.207E-02 0.472E-02
DAV: 5 -0.242951164839E+04 -0.22193E-05 -0.35635E-04 2130 0.173E-02 0.375E-02
DAV: 6 -0.242951162783E+04 0.20564E-04 -0.15955E-04 1932 0.114E-02 0.988E-03
DAV: 7 -0.242951162812E+04 -0.29845E-06 -0.18145E-05 1158 0.495E-03
483 F= -.24295116E+04 E0= -.24295958E+04 d E =-.506020E-03
trial-energy change: -0.000506 1 .order -0.000510 -0.000965 -0.000056
step: 0.5406(harm= 0.5406) dis= 0.00200 next Energy= -2429.511634 (dE=-0.512E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951162682E+04 0.10019E-05 -0.12186E-03 1752 0.426E-02 0.115E-02
DAV: 2 -0.242951162934E+04 -0.25200E-05 -0.35937E-05 1473 0.688E-03
484 F= -.24295116E+04 E0= -.24295957E+04 d E =-.507240E-03
curvature: -2.59 expect dE=-0.458E-02 dE for cont linesearch -0.368E-08
trial: gam= 0.92073 g(F)= 0.177E-02 g(S)= 0.000E+00 ort =-0.508E-05 (trialstep = 0.516E+00)
search vector abs. value= 0.171E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951168549E+04 -0.58670E-04 -0.29623E-01 1704 0.659E-01 0.148E-01
DAV: 2 -0.242951221046E+04 -0.52497E-03 -0.65623E-03 2004 0.913E-02 0.812E-02
DAV: 3 -0.242951219099E+04 0.19475E-04 -0.73587E-04 2265 0.256E-02 0.785E-02
DAV: 4 -0.242951212851E+04 0.62480E-04 -0.54541E-04 2310 0.190E-02 0.443E-02
DAV: 5 -0.242951211559E+04 0.12917E-04 -0.20505E-04 2031 0.158E-02 0.190E-02
DAV: 6 -0.242951211173E+04 0.38603E-05 -0.77003E-05 1590 0.824E-03
485 F= -.24295121E+04 E0= -.24295959E+04 d E =-.482386E-03
trial-energy change: -0.000482 1 .order -0.000477 -0.000911 -0.000044
step: 0.5418(harm= 0.5418) dis= 0.00200 next Energy= -2429.512108 (dE=-0.479E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951211017E+04 0.54184E-05 -0.80031E-04 1770 0.345E-02 0.119E-02
DAV: 2 -0.242951211122E+04 -0.10516E-05 -0.25577E-05 1374 0.627E-03
486 F= -.24295121E+04 E0= -.24295958E+04 d E =-.481879E-03
curvature: -2.63 expect dE=-0.464E-02 dE for cont linesearch -0.158E-06
trial: gam= 0.91892 g(F)= 0.177E-02 g(S)= 0.000E+00 ort = 0.321E-04 (trialstep = 0.521E+00)
search vector abs. value= 0.163E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951216987E+04 -0.59704E-04 -0.29659E-01 1704 0.660E-01 0.149E-01
DAV: 2 -0.242951273852E+04 -0.56865E-03 -0.70154E-03 2013 0.926E-02 0.933E-02
DAV: 3 -0.242951272503E+04 0.13494E-04 -0.14561E-03 2364 0.304E-02 0.937E-02
DAV: 4 -0.242951262268E+04 0.10235E-03 -0.62448E-04 2292 0.199E-02 0.394E-02
DAV: 5 -0.242951262169E+04 0.98266E-06 -0.18798E-04 2031 0.169E-02 0.229E-02
DAV: 6 -0.242951261441E+04 0.72838E-05 -0.91948E-05 1716 0.917E-03
487 F= -.24295126E+04 E0= -.24295967E+04 d E =-.503188E-03
trial-energy change: -0.000503 1 .order -0.000489 -0.000936 -0.000043
step: 0.5457(harm= 0.5457) dis= 0.00198 next Energy= -2429.512601 (dE=-0.490E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951261373E+04 0.79644E-05 -0.71319E-04 1770 0.325E-02 0.119E-02
DAV: 2 -0.242951261451E+04 -0.77556E-06 -0.24788E-05 1275 0.596E-03
488 F= -.24295126E+04 E0= -.24295967E+04 d E =-.503283E-03
curvature: -2.47 expect dE=-0.381E-02 dE for cont linesearch -0.198E-06
trial: gam= 0.86868 g(F)= 0.154E-02 g(S)= 0.000E+00 ort = 0.361E-04 (trialstep = 0.526E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951266826E+04 -0.54530E-04 -0.26287E-01 1704 0.622E-01 0.140E-01
DAV: 2 -0.242951313662E+04 -0.46836E-03 -0.58004E-03 2022 0.852E-02 0.689E-02
DAV: 3 -0.242951308283E+04 0.53785E-04 -0.15176E-04 2094 0.170E-02 0.427E-02
DAV: 4 -0.242951307836E+04 0.44779E-05 -0.20629E-04 2058 0.164E-02 0.337E-02
DAV: 5 -0.242951306307E+04 0.15289E-04 -0.14382E-04 1824 0.115E-02 0.165E-02
DAV: 6 -0.242951306175E+04 0.13144E-05 -0.36672E-05 1122 0.521E-03
489 F= -.24295131E+04 E0= -.24295973E+04 d E =-.447247E-03
trial-energy change: -0.000447 1 .order -0.000446 -0.000825 -0.000066
step: 0.5717(harm= 0.5717) dis= 0.00195 next Energy= -2429.513063 (dE=-0.449E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951306007E+04 0.29981E-05 -0.20267E-03 1734 0.547E-02 0.162E-02
DAV: 2 -0.242951306410E+04 -0.40308E-05 -0.54371E-05 1905 0.833E-03
490 F= -.24295131E+04 E0= -.24295973E+04 d E =-.449594E-03
curvature: -2.53 expect dE=-0.409E-02 dE for cont linesearch -0.144E-07
trial: gam= 1.03002 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.888E-05 (trialstep = 0.454E+00)
search vector abs. value= 0.164E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951318827E+04 -0.12820E-03 -0.22626E-01 1704 0.577E-01 0.125E-01
DAV: 2 -0.242951359380E+04 -0.40553E-03 -0.49771E-03 1995 0.786E-02 0.682E-02
DAV: 3 -0.242951356814E+04 0.25663E-04 -0.36321E-04 2256 0.195E-02 0.593E-02
DAV: 4 -0.242951354407E+04 0.24069E-04 -0.40437E-04 2211 0.153E-02 0.433E-02
DAV: 5 -0.242951352868E+04 0.15394E-04 -0.17583E-04 2004 0.143E-02 0.167E-02
DAV: 6 -0.242951352566E+04 0.30184E-05 -0.63838E-05 1536 0.782E-03
491 F= -.24295135E+04 E0= -.24295975E+04 d E =-.461559E-03
trial-energy change: -0.000462 1 .order -0.000454 -0.000738 -0.000171
step: 0.5903(harm= 0.5903) dis= 0.00224 next Energy= -2429.513544 (dE=-0.480E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951351821E+04 0.10466E-04 -0.20553E-02 1704 0.174E-01 0.396E-02
DAV: 2 -0.242951355692E+04 -0.38705E-04 -0.47821E-04 2022 0.245E-02 0.199E-02
DAV: 3 -0.242951355320E+04 0.37119E-05 -0.23635E-05 1320 0.611E-03
492 F= -.24295136E+04 E0= -.24295975E+04 d E =-.489106E-03
curvature: -2.97 expect dE=-0.498E-02 dE for cont linesearch -0.163E-05
trial: gam= 0.97675 g(F)= 0.167E-02 g(S)= 0.000E+00 ort = 0.948E-04 (trialstep = 0.451E+00)
search vector abs. value= 0.175E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951369094E+04 -0.13402E-03 -0.23554E-01 1704 0.588E-01 0.135E-01
DAV: 2 -0.242951409961E+04 -0.40867E-03 -0.51495E-03 2013 0.801E-02 0.703E-02
DAV: 3 -0.242951406828E+04 0.31327E-04 -0.42307E-04 2247 0.197E-02 0.576E-02
DAV: 4 -0.242951405048E+04 0.17797E-04 -0.44530E-04 2238 0.164E-02 0.464E-02
DAV: 5 -0.242951403626E+04 0.14220E-04 -0.21321E-04 2040 0.143E-02 0.208E-02
DAV: 6 -0.242951403140E+04 0.48629E-05 -0.66265E-05 1545 0.764E-03
493 F= -.24295140E+04 E0= -.24295980E+04 d E =-.478194E-03
trial-energy change: -0.000478 1 .order -0.000485 -0.000796 -0.000173
step: 0.5760(harm= 0.5760) dis= 0.00227 next Energy= -2429.514062 (dE=-0.509E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951402615E+04 0.10111E-04 -0.18330E-02 1704 0.164E-01 0.397E-02
DAV: 2 -0.242951406179E+04 -0.35643E-04 -0.43556E-04 2022 0.233E-02 0.191E-02
DAV: 3 -0.242951405905E+04 0.27442E-05 -0.30515E-05 1239 0.563E-03
494 F= -.24295141E+04 E0= -.24295980E+04 d E =-.505844E-03
curvature: -2.85 expect dE=-0.498E-02 dE for cont linesearch -0.175E-05
trial: gam= 0.99966 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.104E-03 (trialstep = 0.428E+00)
search vector abs. value= 0.194E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951419415E+04 -0.13236E-03 -0.23167E-01 1704 0.583E-01 0.128E-01
DAV: 2 -0.242951460054E+04 -0.40639E-03 -0.50713E-03 1986 0.796E-02 0.701E-02
DAV: 3 -0.242951456922E+04 0.31322E-04 -0.37058E-04 2265 0.191E-02 0.571E-02
DAV: 4 -0.242951455397E+04 0.15249E-04 -0.42829E-04 2265 0.156E-02 0.474E-02
DAV: 5 -0.242951453244E+04 0.21527E-04 -0.18035E-04 2049 0.146E-02 0.162E-02
DAV: 6 -0.242951453077E+04 0.16709E-05 -0.61697E-05 1599 0.750E-03
495 F= -.24295145E+04 E0= -.24295988E+04 d E =-.471725E-03
trial-energy change: -0.000472 1 .order -0.000480 -0.000793 -0.000168
step: 0.5430(harm= 0.5430) dis= 0.00226 next Energy= -2429.514562 (dE=-0.503E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951452560E+04 0.68478E-05 -0.16754E-02 1704 0.157E-01 0.361E-02
DAV: 2 -0.242951455684E+04 -0.31240E-04 -0.39238E-04 2031 0.224E-02 0.180E-02
DAV: 3 -0.242951455332E+04 0.35132E-05 -0.17119E-05 1293 0.554E-03
496 F= -.24295146E+04 E0= -.24295990E+04 d E =-.494275E-03
curvature: -2.85 expect dE=-0.458E-02 dE for cont linesearch -0.117E-05
trial: gam= 0.87345 g(F)= 0.161E-02 g(S)= 0.000E+00 ort = 0.894E-04 (trialstep = 0.451E+00)
search vector abs. value= 0.166E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951466369E+04 -0.10685E-03 -0.22390E-01 1704 0.573E-01 0.133E-01
DAV: 2 -0.242951505929E+04 -0.39560E-03 -0.50377E-03 2022 0.792E-02 0.683E-02
DAV: 3 -0.242951502022E+04 0.39071E-04 -0.37054E-04 2103 0.195E-02 0.474E-02
DAV: 4 -0.242951500062E+04 0.19599E-04 -0.29361E-04 2076 0.157E-02 0.313E-02
DAV: 5 -0.242951499118E+04 0.94477E-05 -0.13272E-04 1995 0.122E-02 0.130E-02
DAV: 6 -0.242951499101E+04 0.16399E-06 -0.32260E-05 1140 0.566E-03
497 F= -.24295150E+04 E0= -.24295993E+04 d E =-.437687E-03
trial-energy change: -0.000438 1 .order -0.000439 -0.000761 -0.000117
step: 0.5333(harm= 0.5333) dis= 0.00208 next Energy= -2429.515003 (dE=-0.450E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951498937E+04 0.18091E-05 -0.75084E-03 1716 0.105E-01 0.271E-02
DAV: 2 -0.242951500487E+04 -0.15506E-04 -0.19035E-04 2022 0.154E-02 0.135E-02
DAV: 3 -0.242951500416E+04 0.71408E-06 -0.22086E-05 1122 0.439E-03
498 F= -.24295150E+04 E0= -.24295993E+04 d E =-.450834E-03
curvature: -2.62 expect dE=-0.432E-02 dE for cont linesearch -0.126E-05
trial: gam= 0.95762 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.894E-04 (trialstep = 0.455E+00)
search vector abs. value= 0.170E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951513501E+04 -0.13014E-03 -0.22986E-01 1704 0.580E-01 0.128E-01
DAV: 2 -0.242951553917E+04 -0.40416E-03 -0.52562E-03 2013 0.807E-02 0.716E-02
DAV: 3 -0.242951549617E+04 0.43001E-04 -0.49219E-04 2103 0.220E-02 0.510E-02
DAV: 4 -0.242951546702E+04 0.29147E-04 -0.28287E-04 2094 0.156E-02 0.301E-02
DAV: 5 -0.242951545564E+04 0.11385E-04 -0.10371E-04 2022 0.131E-02 0.101E-02
DAV: 6 -0.242951545578E+04 -0.14181E-06 -0.31317E-05 1374 0.644E-03
499 F= -.24295155E+04 E0= -.24295994E+04 d E =-.451620E-03
trial-energy change: -0.000452 1 .order -0.000457 -0.000790 -0.000125
step: 0.5409(harm= 0.5409) dis= 0.00220 next Energy= -2429.515473 (dE=-0.469E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951545479E+04 0.84884E-06 -0.81722E-03 1716 0.109E-01 0.269E-02
DAV: 2 -0.242951547038E+04 -0.15593E-04 -0.20696E-04 2049 0.163E-02 0.157E-02
DAV: 3 -0.242951546911E+04 0.12674E-05 -0.34528E-05 1230 0.566E-03
500 F= -.24295155E+04 E0= -.24295993E+04 d E =-.464955E-03
curvature: -2.66 expect dE=-0.413E-02 dE for cont linesearch -0.131E-05
trial: gam= 0.88368 g(F)= 0.155E-02 g(S)= 0.000E+00 ort = 0.915E-04 (trialstep = 0.472E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951555388E+04 -0.83499E-04 -0.22530E-01 1704 0.574E-01 0.135E-01
DAV: 2 -0.242951595497E+04 -0.40109E-03 -0.50996E-03 2013 0.791E-02 0.686E-02
DAV: 3 -0.242951591380E+04 0.41171E-04 -0.38858E-04 2148 0.204E-02 0.502E-02
DAV: 4 -0.242951589864E+04 0.15163E-04 -0.40839E-04 2157 0.165E-02 0.405E-02
DAV: 5 -0.242951589003E+04 0.86076E-05 -0.21678E-04 2058 0.136E-02 0.269E-02
DAV: 6 -0.242951588103E+04 0.89943E-05 -0.76395E-05 1473 0.791E-03
501 F= -.24295159E+04 E0= -.24295999E+04 d E =-.411921E-03
trial-energy change: -0.000412 1 .order -0.000420 -0.000773 -0.000067
step: 0.5171(harm= 0.5171) dis= 0.00200 next Energy= -2429.515892 (dE=-0.423E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951588014E+04 0.98879E-05 -0.20441E-03 1734 0.549E-02 0.159E-02
DAV: 2 -0.242951588456E+04 -0.44158E-05 -0.57446E-05 1860 0.847E-03
502 F= -.24295159E+04 E0= -.24295999E+04 d E =-.415443E-03
curvature: -2.37 expect dE=-0.349E-02 dE for cont linesearch -0.343E-07
trial: gam= 0.91268 g(F)= 0.147E-02 g(S)= 0.000E+00 ort = 0.147E-04 (trialstep = 0.481E+00)
search vector abs. value= 0.140E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951598655E+04 -0.10641E-03 -0.21265E-01 1704 0.558E-01 0.125E-01
DAV: 2 -0.242951636063E+04 -0.37407E-03 -0.46686E-03 2013 0.767E-02 0.651E-02
DAV: 3 -0.242951632236E+04 0.38267E-04 -0.22811E-04 2103 0.175E-02 0.453E-02
DAV: 4 -0.242951631588E+04 0.64792E-05 -0.28807E-04 2085 0.159E-02 0.417E-02
DAV: 5 -0.242951629594E+04 0.19942E-04 -0.19204E-04 2031 0.136E-02 0.219E-02
DAV: 6 -0.242951629181E+04 0.41294E-05 -0.67959E-05 1392 0.717E-03
503 F= -.24295163E+04 E0= -.24296007E+04 d E =-.407255E-03
trial-energy change: -0.000407 1 .order -0.000405 -0.000714 -0.000097
step: 0.5573(harm= 0.5573) dis= 0.00218 next Energy= -2429.516298 (dE=-0.413E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951628947E+04 0.64752E-05 -0.53359E-03 1716 0.885E-02 0.226E-02
DAV: 2 -0.242951629953E+04 -0.10070E-04 -0.13461E-04 2049 0.133E-02 0.111E-02
DAV: 3 -0.242951629808E+04 0.14511E-05 -0.94725E-06 1077 0.390E-03
504 F= -.24295163E+04 E0= -.24296007E+04 d E =-.413528E-03
curvature: -2.63 expect dE=-0.431E-02 dE for cont linesearch -0.485E-06
trial: gam= 1.04074 g(F)= 0.164E-02 g(S)= 0.000E+00 ort = 0.508E-04 (trialstep = 0.411E+00)
search vector abs. value= 0.169E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951644907E+04 -0.14954E-03 -0.19138E-01 1704 0.529E-01 0.120E-01
DAV: 2 -0.242951679191E+04 -0.34283E-03 -0.42474E-03 1995 0.724E-02 0.618E-02
DAV: 3 -0.242951676098E+04 0.30927E-04 -0.27809E-04 2184 0.174E-02 0.458E-02
DAV: 4 -0.242951675214E+04 0.88417E-05 -0.32888E-04 2103 0.146E-02 0.400E-02
DAV: 5 -0.242951674228E+04 0.98570E-05 -0.18376E-04 2031 0.123E-02 0.219E-02
DAV: 6 -0.242951673634E+04 0.59437E-05 -0.52823E-05 1401 0.701E-03
505 F= -.24295167E+04 E0= -.24296010E+04 d E =-.438253E-03
trial-energy change: -0.000438 1 .order -0.000436 -0.000695 -0.000178
step: 0.5530(harm= 0.5530) dis= 0.00245 next Energy= -2429.516765 (dE=-0.467E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951673058E+04 0.11704E-04 -0.22847E-02 1704 0.183E-01 0.432E-02
DAV: 2 -0.242951677456E+04 -0.43979E-04 -0.53627E-04 2022 0.258E-02 0.211E-02
DAV: 3 -0.242951677052E+04 0.40391E-05 -0.30477E-05 1311 0.662E-03
506 F= -.24295168E+04 E0= -.24296010E+04 d E =-.472432E-03
curvature: -2.77 expect dE=-0.449E-02 dE for cont linesearch -0.226E-05
trial: gam= 0.91246 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.440E+00)
search vector abs. value= 0.159E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951690833E+04 -0.13377E-03 -0.20814E-01 1704 0.551E-01 0.127E-01
DAV: 2 -0.242951726376E+04 -0.35543E-03 -0.46055E-03 2013 0.761E-02 0.660E-02
DAV: 3 -0.242951722254E+04 0.41222E-04 -0.30279E-04 2103 0.188E-02 0.446E-02
DAV: 4 -0.242951720842E+04 0.14121E-04 -0.30080E-04 2121 0.161E-02 0.329E-02
DAV: 5 -0.242951719733E+04 0.11085E-04 -0.16786E-04 2004 0.133E-02 0.201E-02
DAV: 6 -0.242951719379E+04 0.35456E-05 -0.50480E-05 1275 0.671E-03
507 F= -.24295172E+04 E0= -.24296012E+04 d E =-.423269E-03
trial-energy change: -0.000423 1 .order -0.000434 -0.000760 -0.000109
step: 0.5131(harm= 0.5131) dis= 0.00216 next Energy= -2429.517214 (dE=-0.443E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951719345E+04 0.38797E-05 -0.58884E-03 1716 0.929E-02 0.239E-02
DAV: 2 -0.242951720488E+04 -0.11433E-04 -0.15106E-04 2031 0.139E-02 0.120E-02
DAV: 3 -0.242951720351E+04 0.13732E-05 -0.15942E-05 1113 0.440E-03
508 F= -.24295172E+04 E0= -.24296011E+04 d E =-.432995E-03
curvature: -2.36 expect dE=-0.343E-02 dE for cont linesearch -0.105E-05
trial: gam= 0.85590 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.843E-04 (trialstep = 0.454E+00)
search vector abs. value= 0.133E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951731390E+04 -0.10901E-03 -0.18607E-01 1704 0.521E-01 0.121E-01
DAV: 2 -0.242951765030E+04 -0.33640E-03 -0.42122E-03 2013 0.723E-02 0.645E-02
DAV: 3 -0.242951762904E+04 0.21257E-04 -0.40973E-04 2256 0.189E-02 0.568E-02
DAV: 4 -0.242951760189E+04 0.27147E-04 -0.35751E-04 2022 0.150E-02 0.392E-02
DAV: 5 -0.242951759283E+04 0.90657E-05 -0.17680E-04 2004 0.137E-02 0.197E-02
DAV: 6 -0.242951758713E+04 0.57012E-05 -0.74901E-05 1500 0.790E-03
509 F= -.24295176E+04 E0= -.24296018E+04 d E =-.383615E-03
trial-energy change: -0.000384 1 .order -0.000387 -0.000693 -0.000080
step: 0.5138(harm= 0.5138) dis= 0.00194 next Energy= -2429.517595 (dE=-0.392E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951758699E+04 0.58409E-05 -0.32311E-03 1716 0.688E-02 0.185E-02
DAV: 2 -0.242951759340E+04 -0.64133E-05 -0.86198E-05 1995 0.105E-02
510 F= -.24295176E+04 E0= -.24296019E+04 d E =-.389889E-03
curvature: -2.23 expect dE=-0.318E-02 dE for cont linesearch -0.280E-07
trial: gam= 0.93414 g(F)= 0.143E-02 g(S)= 0.000E+00 ort = 0.129E-04 (trialstep = 0.466E+00)
search vector abs. value= 0.130E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951770692E+04 -0.11993E-03 -0.19046E-01 1704 0.528E-01 0.123E-01
DAV: 2 -0.242951804159E+04 -0.33467E-03 -0.42984E-03 2022 0.730E-02 0.646E-02
DAV: 3 -0.242951801400E+04 0.27591E-04 -0.42182E-04 2265 0.193E-02 0.547E-02
DAV: 4 -0.242951799288E+04 0.21120E-04 -0.40043E-04 2166 0.153E-02 0.407E-02
DAV: 5 -0.242951798244E+04 0.10439E-04 -0.16837E-04 2004 0.133E-02 0.211E-02
DAV: 6 -0.242951797608E+04 0.63558E-05 -0.62220E-05 1527 0.769E-03
511 F= -.24295180E+04 E0= -.24296025E+04 d E =-.382685E-03
trial-energy change: -0.000383 1 .order -0.000382 -0.000671 -0.000094
step: 0.5420(harm= 0.5420) dis= 0.00204 next Energy= -2429.517983 (dE=-0.390E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951797519E+04 0.72504E-05 -0.50845E-03 1716 0.864E-02 0.227E-02
DAV: 2 -0.242951798520E+04 -0.10011E-04 -0.13300E-04 2031 0.130E-02 0.111E-02
DAV: 3 -0.242951798409E+04 0.11156E-05 -0.13974E-05 1068 0.389E-03
512 F= -.24295180E+04 E0= -.24296025E+04 d E =-.390685E-03
curvature: -2.45 expect dE=-0.369E-02 dE for cont linesearch -0.603E-06
trial: gam= 0.97736 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.566E-04 (trialstep = 0.446E+00)
search vector abs. value= 0.141E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951810321E+04 -0.11801E-03 -0.19136E-01 1704 0.529E-01 0.121E-01
DAV: 2 -0.242951846280E+04 -0.35958E-03 -0.45409E-03 2013 0.752E-02 0.739E-02
DAV: 3 -0.242951843957E+04 0.23229E-04 -0.71896E-04 2229 0.241E-02 0.666E-02
DAV: 4 -0.242951838740E+04 0.52171E-04 -0.35259E-04 2184 0.162E-02 0.363E-02
DAV: 5 -0.242951838718E+04 0.21294E-06 -0.23577E-04 2058 0.141E-02 0.289E-02
DAV: 6 -0.242951837467E+04 0.12511E-04 -0.10212E-04 1554 0.916E-03 0.759E-03
DAV: 7 -0.242951837487E+04 -0.20137E-06 -0.11803E-05 1095 0.428E-03
513 F= -.24295184E+04 E0= -.24296025E+04 d E =-.390790E-03
trial-energy change: -0.000391 1 .order -0.000400 -0.000696 -0.000103
step: 0.5235(harm= 0.5235) dis= 0.00205 next Energy= -2429.518393 (dE=-0.409E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951837274E+04 0.19302E-05 -0.58287E-03 1716 0.925E-02 0.222E-02
DAV: 2 -0.242951838414E+04 -0.11398E-04 -0.14869E-04 2049 0.138E-02 0.131E-02
DAV: 3 -0.242951838291E+04 0.12311E-05 -0.23602E-05 1194 0.461E-03
514 F= -.24295184E+04 E0= -.24296024E+04 d E =-.398825E-03
curvature: -2.36 expect dE=-0.335E-02 dE for cont linesearch -0.342E-06
trial: gam= 0.90667 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.452E-04 (trialstep = 0.461E+00)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951847519E+04 -0.91048E-04 -0.19749E-01 1704 0.537E-01 0.128E-01
DAV: 2 -0.242951883931E+04 -0.36412E-03 -0.46494E-03 2013 0.760E-02 0.743E-02
DAV: 3 -0.242951882168E+04 0.17622E-04 -0.81823E-04 2256 0.253E-02 0.713E-02
DAV: 4 -0.242951875871E+04 0.62975E-04 -0.40146E-04 2229 0.168E-02 0.349E-02
DAV: 5 -0.242951876027E+04 -0.15592E-05 -0.21043E-04 2004 0.141E-02 0.286E-02
DAV: 6 -0.242951874797E+04 0.12297E-04 -0.99510E-05 1545 0.893E-03 0.774E-03
DAV: 7 -0.242951874799E+04 -0.23923E-07 -0.98019E-06 1068 0.413E-03
515 F= -.24295187E+04 E0= -.24296026E+04 d E =-.365085E-03
trial-energy change: -0.000365 1 .order -0.000377 -0.000675 -0.000079
step: 0.5226(harm= 0.5226) dis= 0.00194 next Energy= -2429.518765 (dE=-0.382E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951874673E+04 0.12445E-05 -0.35009E-03 1734 0.718E-02 0.181E-02
DAV: 2 -0.242951875379E+04 -0.70666E-05 -0.91702E-05 2004 0.107E-02
516 F= -.24295188E+04 E0= -.24296026E+04 d E =-.370883E-03
curvature: -2.33 expect dE=-0.359E-02 dE for cont linesearch -0.701E-07
trial: gam= 1.02131 g(F)= 0.154E-02 g(S)= 0.000E+00 ort =-0.198E-04 (trialstep = 0.409E+00)
search vector abs. value= 0.151E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951888614E+04 -0.13942E-03 -0.17498E-01 1704 0.505E-01 0.113E-01
DAV: 2 -0.242951919138E+04 -0.30524E-03 -0.38267E-03 2013 0.692E-02 0.583E-02
DAV: 3 -0.242951915694E+04 0.34441E-04 -0.14678E-04 2094 0.148E-02 0.373E-02
DAV: 4 -0.242951915329E+04 0.36548E-05 -0.20006E-04 2058 0.139E-02 0.308E-02
DAV: 5 -0.242951913760E+04 0.15685E-04 -0.11597E-04 1860 0.107E-02 0.792E-03
DAV: 6 -0.242951913779E+04 -0.18958E-06 -0.14909E-05 1140 0.481E-03
517 F= -.24295191E+04 E0= -.24296034E+04 d E =-.384001E-03
trial-energy change: -0.000384 1 .order -0.000381 -0.000622 -0.000141
step: 0.5285(harm= 0.5285) dis= 0.00210 next Energy= -2429.519156 (dE=-0.402E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951913324E+04 0.43611E-05 -0.14963E-02 1704 0.148E-01 0.348E-02
DAV: 2 -0.242951916072E+04 -0.27480E-04 -0.34594E-04 2031 0.209E-02 0.170E-02
DAV: 3 -0.242951915784E+04 0.28853E-05 -0.21689E-05 1284 0.542E-03
518 F= -.24295192E+04 E0= -.24296035E+04 d E =-.404045E-03
curvature: -2.63 expect dE=-0.416E-02 dE for cont linesearch -0.625E-06
trial: gam= 0.91453 g(F)= 0.159E-02 g(S)= 0.000E+00 ort = 0.600E-04 (trialstep = 0.433E+00)
search vector abs. value= 0.143E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951927784E+04 -0.11712E-03 -0.18984E-01 1704 0.527E-01 0.128E-01
DAV: 2 -0.242951963225E+04 -0.35441E-03 -0.45642E-03 2022 0.752E-02 0.736E-02
DAV: 3 -0.242951960646E+04 0.25791E-04 -0.82222E-04 2184 0.248E-02 0.632E-02
DAV: 4 -0.242951955261E+04 0.53854E-04 -0.36647E-04 2112 0.164E-02 0.354E-02
DAV: 5 -0.242951955641E+04 -0.38042E-05 -0.24340E-04 2058 0.137E-02 0.350E-02
DAV: 6 -0.242951954019E+04 0.16224E-04 -0.11460E-04 1509 0.898E-03 0.743E-03
DAV: 7 -0.242951954101E+04 -0.82391E-06 -0.11173E-05 1122 0.413E-03
519 F= -.24295195E+04 E0= -.24296040E+04 d E =-.383172E-03
trial-energy change: -0.000383 1 .order -0.000399 -0.000710 -0.000088
step: 0.4941(harm= 0.4941) dis= 0.00193 next Energy= -2429.519563 (dE=-0.405E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951953994E+04 0.24868E-06 -0.38277E-03 1734 0.751E-02 0.193E-02
DAV: 2 -0.242951954831E+04 -0.83715E-05 -0.10731E-04 2013 0.114E-02 0.120E-02
DAV: 3 -0.242951954719E+04 0.11168E-05 -0.24942E-05 1113 0.424E-03
520 F= -.24295195E+04 E0= -.24296041E+04 d E =-.389355E-03
curvature: -2.16 expect dE=-0.287E-02 dE for cont linesearch -0.372E-06
trial: gam= 0.81221 g(F)= 0.133E-02 g(S)= 0.000E+00 ort = 0.497E-04 (trialstep = 0.445E+00)
search vector abs. value= 0.109E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951967552E+04 -0.12721E-03 -0.14902E-01 1704 0.467E-01 0.110E-01
DAV: 2 -0.242951994305E+04 -0.26753E-03 -0.35030E-03 2004 0.660E-02 0.592E-02
DAV: 3 -0.242951991600E+04 0.27046E-04 -0.39382E-04 2103 0.194E-02 0.451E-02
DAV: 4 -0.242951988907E+04 0.26930E-04 -0.21358E-04 1995 0.130E-02 0.256E-02
DAV: 5 -0.242951987909E+04 0.99786E-05 -0.64335E-05 1959 0.115E-02
521 F= -.24295199E+04 E0= -.24296041E+04 d E =-.331900E-03
trial-energy change: -0.000332 1 .order -0.000335 -0.000610 -0.000059
step: 0.4930(harm= 0.4930) dis= 0.00170 next Energy= -2429.519885 (dE=-0.338E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951988017E+04 0.89044E-05 -0.17567E-03 1752 0.509E-02 0.150E-02
DAV: 2 -0.242951988243E+04 -0.22667E-05 -0.49647E-05 1860 0.846E-03
522 F= -.24295199E+04 E0= -.24296040E+04 d E =-.335241E-03
curvature: -1.96 expect dE=-0.242E-02 dE for cont linesearch -0.872E-07
trial: gam= 0.85667 g(F)= 0.124E-02 g(S)= 0.000E+00 ort = 0.220E-04 (trialstep = 0.455E+00)
search vector abs. value= 0.925E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952000565E+04 -0.12548E-03 -0.13332E-01 1704 0.442E-01 0.109E-01
DAV: 2 -0.242952024796E+04 -0.24231E-03 -0.31260E-03 2031 0.627E-02 0.576E-02
DAV: 3 -0.242952023915E+04 0.88123E-05 -0.46691E-04 2310 0.195E-02 0.577E-02
DAV: 4 -0.242952020076E+04 0.38386E-04 -0.29654E-04 1887 0.139E-02 0.297E-02
DAV: 5 -0.242952019795E+04 0.28177E-05 -0.11684E-04 1950 0.118E-02 0.181E-02
DAV: 6 -0.242952019323E+04 0.47134E-05 -0.52760E-05 1329 0.642E-03
523 F= -.24295202E+04 E0= -.24296042E+04 d E =-.310800E-03
trial-energy change: -0.000311 1 .order -0.000310 -0.000572 -0.000048
step: 0.4968(harm= 0.4968) dis= 0.00157 next Energy= -2429.520195 (dE=-0.312E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952019318E+04 0.47631E-05 -0.11727E-03 1734 0.416E-02 0.127E-02
DAV: 2 -0.242952019554E+04 -0.23610E-05 -0.34276E-05 1473 0.684E-03
524 F= -.24295202E+04 E0= -.24296042E+04 d E =-.313112E-03
curvature: -1.83 expect dE=-0.211E-02 dE for cont linesearch -0.449E-07
trial: gam= 0.88875 g(F)= 0.116E-02 g(S)= 0.000E+00 ort = 0.151E-04 (trialstep = 0.463E+00)
search vector abs. value= 0.849E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952032696E+04 -0.13378E-03 -0.12587E-01 1704 0.429E-01 0.101E-01
DAV: 2 -0.242952055618E+04 -0.22922E-03 -0.29704E-03 2022 0.605E-02 0.555E-02
DAV: 3 -0.242952053579E+04 0.20397E-04 -0.37220E-04 2130 0.186E-02 0.467E-02
DAV: 4 -0.242952050889E+04 0.26899E-04 -0.21452E-04 1761 0.128E-02 0.277E-02
DAV: 5 -0.242952050793E+04 0.95702E-06 -0.13813E-04 1869 0.120E-02 0.266E-02
DAV: 6 -0.242952049818E+04 0.97481E-05 -0.68619E-05 1365 0.742E-03
525 F= -.24295205E+04 E0= -.24296048E+04 d E =-.302637E-03
trial-energy change: -0.000303 1 .order -0.000303 -0.000542 -0.000064
step: 0.5249(harm= 0.5249) dis= 0.00158 next Energy= -2429.520502 (dE=-0.307E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952049794E+04 0.99901E-05 -0.22616E-03 1716 0.576E-02 0.158E-02
DAV: 2 -0.242952050193E+04 -0.39938E-05 -0.62017E-05 1986 0.909E-03
526 F= -.24295205E+04 E0= -.24296049E+04 d E =-.306389E-03
curvature: -1.91 expect dE=-0.211E-02 dE for cont linesearch -0.384E-08
trial: gam= 0.93247 g(F)= 0.111E-02 g(S)= 0.000E+00 ort =-0.414E-05 (trialstep = 0.475E+00)
search vector abs. value= 0.848E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952058839E+04 -0.90453E-04 -0.13592E-01 1704 0.446E-01 0.108E-01
DAV: 2 -0.242952083461E+04 -0.24622E-03 -0.31295E-03 2031 0.623E-02 0.530E-02
DAV: 3 -0.242952080753E+04 0.27084E-04 -0.20030E-04 2148 0.149E-02 0.393E-02
DAV: 4 -0.242952080078E+04 0.67482E-05 -0.24535E-04 1842 0.123E-02 0.350E-02
DAV: 5 -0.242952079050E+04 0.10283E-04 -0.13107E-04 1896 0.109E-02 0.173E-02
DAV: 6 -0.242952078727E+04 0.32273E-05 -0.40832E-05 1293 0.597E-03
527 F= -.24295208E+04 E0= -.24296052E+04 d E =-.285335E-03
trial-energy change: -0.000285 1 .order -0.000281 -0.000525 -0.000036
step: 0.5103(harm= 0.5103) dis= 0.00155 next Energy= -2429.520784 (dE=-0.282E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952078681E+04 0.36808E-05 -0.74646E-04 1734 0.332E-02 0.109E-02
DAV: 2 -0.242952078827E+04 -0.14508E-05 -0.21893E-05 1194 0.550E-03
528 F= -.24295208E+04 E0= -.24296052E+04 d E =-.286332E-03
curvature: -1.96 expect dE=-0.211E-02 dE for cont linesearch -0.179E-07
trial: gam= 0.90995 g(F)= 0.108E-02 g(S)= 0.000E+00 ort = 0.881E-05 (trialstep = 0.482E+00)
search vector abs. value= 0.812E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952087951E+04 -0.92699E-04 -0.13341E-01 1704 0.443E-01 0.102E-01
DAV: 2 -0.242952112040E+04 -0.24089E-03 -0.30503E-03 2013 0.620E-02 0.502E-02
DAV: 3 -0.242952109095E+04 0.29454E-04 -0.12389E-04 2094 0.142E-02 0.319E-02
DAV: 4 -0.242952108403E+04 0.69192E-05 -0.15136E-04 1905 0.128E-02 0.233E-02
DAV: 5 -0.242952107370E+04 0.10329E-04 -0.83262E-05 1572 0.103E-02 0.784E-03
DAV: 6 -0.242952107390E+04 -0.20154E-06 -0.20703E-05 1122 0.501E-03
529 F= -.24295211E+04 E0= -.24296052E+04 d E =-.285635E-03
trial-energy change: -0.000286 1 .order -0.000291 -0.000524 -0.000057
step: 0.5415(harm= 0.5415) dis= 0.00162 next Energy= -2429.521083 (dE=-0.294E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952107207E+04 0.16254E-05 -0.20023E-03 1734 0.544E-02 0.154E-02
DAV: 2 -0.242952107538E+04 -0.33042E-05 -0.51666E-05 1878 0.838E-03
530 F= -.24295211E+04 E0= -.24296051E+04 d E =-.287112E-03
curvature: -2.02 expect dE=-0.228E-02 dE for cont linesearch -0.996E-08
trial: gam= 1.03225 g(F)= 0.113E-02 g(S)= 0.000E+00 ort =-0.632E-05 (trialstep = 0.411E+00)
search vector abs. value= 0.977E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952119753E+04 -0.12546E-03 -0.11435E-01 1704 0.409E-01 0.966E-02
DAV: 2 -0.242952140204E+04 -0.20451E-03 -0.25965E-03 2022 0.568E-02 0.492E-02
DAV: 3 -0.242952138652E+04 0.15517E-04 -0.24129E-04 2220 0.144E-02 0.420E-02
DAV: 4 -0.242952137413E+04 0.12394E-04 -0.22266E-04 1707 0.114E-02 0.311E-02
DAV: 5 -0.242952136791E+04 0.62137E-05 -0.95096E-05 1878 0.102E-02
531 F= -.24295214E+04 E0= -.24296054E+04 d E =-.292534E-03
trial-energy change: -0.000293 1 .order -0.000288 -0.000461 -0.000114
step: 0.5455(harm= 0.5455) dis= 0.00181 next Energy= -2429.521382 (dE=-0.306E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952136658E+04 0.75486E-05 -0.12286E-02 1716 0.134E-01 0.338E-02
DAV: 2 -0.242952138941E+04 -0.22835E-04 -0.29100E-04 2040 0.193E-02 0.157E-02
DAV: 3 -0.242952138780E+04 0.16166E-05 -0.20152E-05 1212 0.483E-03
532 F= -.24295214E+04 E0= -.24296055E+04 d E =-.312418E-03
curvature: -2.37 expect dE=-0.285E-02 dE for cont linesearch -0.111E-05
trial: gam= 0.97148 g(F)= 0.120E-02 g(S)= 0.000E+00 ort = 0.675E-04 (trialstep = 0.405E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952153651E+04 -0.14710E-03 -0.11839E-01 1704 0.415E-01 0.949E-02
DAV: 2 -0.242952173579E+04 -0.19928E-03 -0.25835E-03 2022 0.574E-02 0.491E-02
DAV: 3 -0.242952170842E+04 0.27371E-04 -0.10090E-04 2067 0.131E-02 0.307E-02
DAV: 4 -0.242952170470E+04 0.37163E-05 -0.15820E-04 1968 0.125E-02 0.253E-02
DAV: 5 -0.242952169374E+04 0.10963E-04 -0.87749E-05 1455 0.913E-03 0.879E-03
DAV: 6 -0.242952169343E+04 0.30820E-06 -0.15018E-05 1077 0.453E-03
533 F= -.24295217E+04 E0= -.24296062E+04 d E =-.305634E-03
trial-energy change: -0.000306 1 .order -0.000315 -0.000513 -0.000116
step: 0.5236(harm= 0.5236) dis= 0.00183 next Energy= -2429.521719 (dE=-0.332E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952169223E+04 0.15059E-05 -0.10124E-02 1716 0.122E-01 0.294E-02
DAV: 2 -0.242952171000E+04 -0.17768E-04 -0.23993E-04 2058 0.175E-02 0.147E-02
DAV: 3 -0.242952170765E+04 0.23517E-05 -0.23242E-05 1203 0.518E-03
534 F= -.24295217E+04 E0= -.24296063E+04 d E =-.319853E-03
curvature: -2.18 expect dE=-0.263E-02 dE for cont linesearch -0.252E-06
trial: gam= 0.99337 g(F)= 0.121E-02 g(S)= 0.000E+00 ort = 0.349E-04 (trialstep = 0.387E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952183301E+04 -0.12301E-03 -0.12063E-01 1704 0.420E-01 0.991E-02
DAV: 2 -0.242952204230E+04 -0.20929E-03 -0.26573E-03 2022 0.575E-02 0.490E-02
DAV: 3 -0.242952201616E+04 0.26138E-04 -0.96315E-05 2085 0.122E-02 0.306E-02
DAV: 4 -0.242952201405E+04 0.21109E-05 -0.14702E-04 1860 0.121E-02 0.241E-02
DAV: 5 -0.242952200528E+04 0.87639E-05 -0.76824E-05 1428 0.851E-03
535 F= -.24295220E+04 E0= -.24296065E+04 d E =-.297635E-03
trial-energy change: -0.000298 1 .order -0.000308 -0.000480 -0.000135
step: 0.5383(harm= 0.5383) dis= 0.00201 next Energy= -2429.522041 (dE=-0.334E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952199829E+04 0.15755E-04 -0.18346E-02 1716 0.164E-01 0.412E-02
DAV: 2 -0.242952203264E+04 -0.34346E-04 -0.43401E-04 2031 0.234E-02 0.189E-02
DAV: 3 -0.242952202972E+04 0.29217E-05 -0.28617E-05 1266 0.575E-03
536 F= -.24295220E+04 E0= -.24296065E+04 d E =-.322068E-03
curvature: -2.54 expect dE=-0.363E-02 dE for cont linesearch -0.527E-06
trial: gam= 1.07347 g(F)= 0.143E-02 g(S)= 0.000E+00 ort = 0.493E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952220370E+04 -0.17106E-03 -0.10770E-01 1704 0.397E-01 0.901E-02
DAV: 2 -0.242952238903E+04 -0.18534E-03 -0.23587E-03 2004 0.547E-02 0.485E-02
DAV: 3 -0.242952237485E+04 0.14180E-04 -0.17660E-04 2094 0.143E-02 0.400E-02
DAV: 4 -0.242952236207E+04 0.12789E-04 -0.16939E-04 1545 0.117E-02 0.298E-02
DAV: 5 -0.242952235511E+04 0.69586E-05 -0.11076E-04 1887 0.105E-02 0.160E-02
DAV: 6 -0.242952235201E+04 0.30959E-05 -0.40900E-05 1194 0.584E-03
537 F= -.24295224E+04 E0= -.24296066E+04 d E =-.322295E-03
trial-energy change: -0.000322 1 .order -0.000331 -0.000483 -0.000180
step: 0.5192(harm= 0.5192) dis= 0.00219 next Energy= -2429.522415 (dE=-0.385E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952235089E+04 0.42128E-05 -0.38542E-02 1704 0.237E-01 0.542E-02
DAV: 2 -0.242952242121E+04 -0.70311E-04 -0.89484E-04 2013 0.336E-02 0.275E-02
DAV: 3 -0.242952241393E+04 0.72764E-05 -0.60525E-05 1509 0.877E-03
538 F= -.24295224E+04 E0= -.24296064E+04 d E =-.384213E-03
curvature: -2.62 expect dE=-0.367E-02 dE for cont linesearch -0.464E-05
trial: gam= 0.83981 g(F)= 0.140E-02 g(S)= 0.000E+00 ort = 0.163E-03 (trialstep = 0.364E+00)
search vector abs. value= 0.123E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952257772E+04 -0.15652E-03 -0.11518E-01 1704 0.410E-01 0.103E-01
DAV: 2 -0.242952277841E+04 -0.20069E-03 -0.26178E-03 2022 0.570E-02 0.519E-02
DAV: 3 -0.242952275928E+04 0.19129E-04 -0.22196E-04 2211 0.150E-02 0.435E-02
DAV: 4 -0.242952274980E+04 0.94839E-05 -0.27091E-04 1833 0.125E-02 0.352E-02
DAV: 5 -0.242952273848E+04 0.11319E-04 -0.93711E-05 1887 0.101E-02 0.106E-02
DAV: 6 -0.242952273814E+04 0.34386E-06 -0.27310E-05 1203 0.527E-03
539 F= -.24295227E+04 E0= -.24296069E+04 d E =-.324209E-03
trial-energy change: -0.000324 1 .order -0.000336 -0.000559 -0.000113
step: 0.4563(harm= 0.4563) dis= 0.00168 next Energy= -2429.522764 (dE=-0.350E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952274168E+04 -0.32004E-05 -0.74877E-03 1716 0.105E-01 0.275E-02
DAV: 2 -0.242952275673E+04 -0.15044E-04 -0.18837E-04 2040 0.153E-02 0.126E-02
DAV: 3 -0.242952275519E+04 0.15405E-05 -0.14584E-05 1104 0.432E-03
540 F= -.24295228E+04 E0= -.24296069E+04 d E =-.341257E-03
curvature: -1.82 expect dE=-0.195E-02 dE for cont linesearch -0.138E-05
trial: gam= 0.73551 g(F)= 0.107E-02 g(S)= 0.000E+00 ort = 0.965E-04 (trialstep = 0.382E+00)
search vector abs. value= 0.784E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952289996E+04 -0.14324E-03 -0.80698E-02 1704 0.343E-01 0.834E-02
DAV: 2 -0.242952303935E+04 -0.13939E-03 -0.18337E-03 2031 0.485E-02 0.411E-02
DAV: 3 -0.242952301946E+04 0.19892E-04 -0.93440E-05 2031 0.119E-02 0.268E-02
DAV: 4 -0.242952301505E+04 0.44051E-05 -0.11269E-04 1527 0.105E-02 0.219E-02
DAV: 5 -0.242952300537E+04 0.96764E-05 -0.54432E-05 1446 0.859E-03
541 F= -.24295230E+04 E0= -.24296074E+04 d E =-.250189E-03
trial-energy change: -0.000250 1 .order -0.000262 -0.000437 -0.000087
step: 0.4776(harm= 0.4776) dis= 0.00138 next Energy= -2429.523028 (dE=-0.273E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952300619E+04 0.88592E-05 -0.50071E-03 1716 0.857E-02 0.228E-02
DAV: 2 -0.242952301476E+04 -0.85644E-05 -0.12669E-04 2058 0.130E-02 0.110E-02
DAV: 3 -0.242952301343E+04 0.13264E-05 -0.15494E-05 1104 0.422E-03
542 F= -.24295230E+04 E0= -.24296075E+04 d E =-.258244E-03
curvature: -1.64 expect dE=-0.170E-02 dE for cont linesearch -0.515E-07
trial: gam= 0.91303 g(F)= 0.104E-02 g(S)= 0.000E+00 ort = 0.157E-04 (trialstep = 0.401E+00)
search vector abs. value= 0.760E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952313075E+04 -0.11600E-03 -0.86723E-02 1704 0.356E-01 0.871E-02
DAV: 2 -0.242952328946E+04 -0.15871E-03 -0.20299E-03 2022 0.502E-02 0.432E-02
DAV: 3 -0.242952327103E+04 0.18430E-04 -0.13586E-04 2049 0.129E-02 0.303E-02
DAV: 4 -0.242952326299E+04 0.80333E-05 -0.12380E-04 1590 0.102E-02 0.215E-02
DAV: 5 -0.242952325745E+04 0.55465E-05 -0.58156E-05 1626 0.855E-03
543 F= -.24295233E+04 E0= -.24296077E+04 d E =-.244019E-03
trial-energy change: -0.000244 1 .order -0.000247 -0.000422 -0.000072
step: 0.4836(harm= 0.4836) dis= 0.00141 next Energy= -2429.523268 (dE=-0.254E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952325870E+04 0.42995E-05 -0.36498E-03 1734 0.730E-02 0.204E-02
DAV: 2 -0.242952326614E+04 -0.74480E-05 -0.98528E-05 1995 0.112E-02
544 F= -.24295233E+04 E0= -.24296077E+04 d E =-.252714E-03
curvature: -1.75 expect dE=-0.186E-02 dE for cont linesearch -0.777E-07
trial: gam= 0.88816 g(F)= 0.106E-02 g(S)= 0.000E+00 ort = 0.184E-04 (trialstep = 0.418E+00)
search vector abs. value= 0.709E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952340772E+04 -0.14903E-03 -0.89302E-02 1704 0.362E-01 0.896E-02
DAV: 2 -0.242952356568E+04 -0.15796E-03 -0.21835E-03 2040 0.524E-02 0.484E-02
DAV: 3 -0.242952354914E+04 0.16545E-04 -0.30376E-04 2139 0.166E-02 0.415E-02
DAV: 4 -0.242952352988E+04 0.19263E-04 -0.18037E-04 1671 0.115E-02 0.266E-02
DAV: 5 -0.242952352604E+04 0.38327E-05 -0.11396E-04 1653 0.108E-02 0.200E-02
DAV: 6 -0.242952351933E+04 0.67136E-05 -0.54237E-05 1356 0.730E-03
545 F= -.24295235E+04 E0= -.24296077E+04 d E =-.253187E-03
trial-energy change: -0.000253 1 .order -0.000262 -0.000451 -0.000072
step: 0.4978(harm= 0.4978) dis= 0.00139 next Energy= -2429.523535 (dE=-0.268E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952351851E+04 0.75364E-05 -0.32706E-03 1716 0.695E-02 0.187E-02
DAV: 2 -0.242952352416E+04 -0.56501E-05 -0.88518E-05 2058 0.109E-02
546 F= -.24295235E+04 E0= -.24296076E+04 d E =-.258014E-03
curvature: -1.64 expect dE=-0.159E-02 dE for cont linesearch -0.213E-06
trial: gam= 0.91988 g(F)= 0.970E-03 g(S)= 0.000E+00 ort =-0.304E-04 (trialstep = 0.434E+00)
search vector abs. value= 0.692E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952362230E+04 -0.10379E-03 -0.93688E-02 1704 0.369E-01 0.917E-02
DAV: 2 -0.242952379177E+04 -0.16947E-03 -0.22108E-03 2031 0.523E-02 0.478E-02
DAV: 3 -0.242952377917E+04 0.12596E-04 -0.26195E-04 2166 0.150E-02 0.429E-02
DAV: 4 -0.242952376098E+04 0.18193E-04 -0.19282E-04 1698 0.112E-02 0.278E-02
DAV: 5 -0.242952375798E+04 0.29986E-05 -0.10928E-04 1743 0.101E-02 0.173E-02
DAV: 6 -0.242952375347E+04 0.45092E-05 -0.48642E-05 1230 0.620E-03
547 F= -.24295238E+04 E0= -.24296080E+04 d E =-.229310E-03
trial-energy change: -0.000229 1 .order -0.000232 -0.000409 -0.000055
step: 0.5007(harm= 0.5007) dis= 0.00143 next Energy= -2429.523760 (dE=-0.236E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952375255E+04 0.54243E-05 -0.22374E-03 1716 0.572E-02 0.158E-02
DAV: 2 -0.242952375731E+04 -0.47613E-05 -0.60146E-05 1905 0.871E-03
548 F= -.24295238E+04 E0= -.24296080E+04 d E =-.233157E-03
curvature: -1.84 expect dE=-0.198E-02 dE for cont linesearch -0.402E-07
trial: gam= 0.99539 g(F)= 0.108E-02 g(S)= 0.000E+00 ort =-0.123E-04 (trialstep = 0.391E+00)
search vector abs. value= 0.790E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952390219E+04 -0.14964E-03 -0.85781E-02 1704 0.353E-01 0.838E-02
DAV: 2 -0.242952405478E+04 -0.15259E-03 -0.19611E-03 2013 0.498E-02 0.470E-02
DAV: 3 -0.242952404893E+04 0.58521E-05 -0.29922E-04 2184 0.156E-02 0.481E-02
DAV: 4 -0.242952402215E+04 0.26776E-04 -0.20202E-04 1689 0.115E-02 0.240E-02
DAV: 5 -0.242952401848E+04 0.36736E-05 -0.72788E-05 1851 0.101E-02
549 F= -.24295240E+04 E0= -.24296085E+04 d E =-.261162E-03
trial-energy change: -0.000261 1 .order -0.000254 -0.000417 -0.000092
step: 0.5027(harm= 0.5027) dis= 0.00156 next Energy= -2429.524025 (dE=-0.268E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952402008E+04 0.20720E-05 -0.69600E-03 1716 0.100E-01 0.256E-02
DAV: 2 -0.242952403179E+04 -0.11709E-04 -0.16397E-04 2076 0.148E-02 0.122E-02
DAV: 3 -0.242952403021E+04 0.15724E-05 -0.13708E-05 1122 0.438E-03
550 F= -.24295240E+04 E0= -.24296086E+04 d E =-.272900E-03
curvature: -1.87 expect dE=-0.190E-02 dE for cont linesearch -0.632E-06
trial: gam= 0.86347 g(F)= 0.102E-02 g(S)= 0.000E+00 ort = 0.517E-04 (trialstep = 0.414E+00)
search vector abs. value= 0.700E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952415405E+04 -0.12226E-03 -0.89349E-02 1704 0.360E-01 0.909E-02
DAV: 2 -0.242952431849E+04 -0.16444E-03 -0.20961E-03 2022 0.509E-02 0.450E-02
DAV: 3 -0.242952430785E+04 0.10637E-04 -0.21521E-04 2175 0.142E-02 0.430E-02
DAV: 4 -0.242952429065E+04 0.17200E-04 -0.18902E-04 1770 0.108E-02 0.265E-02
DAV: 5 -0.242952428341E+04 0.72397E-05 -0.55606E-05 1851 0.910E-03
551 F= -.24295243E+04 E0= -.24296087E+04 d E =-.253199E-03
trial-energy change: -0.000253 1 .order -0.000252 -0.000441 -0.000064
step: 0.4835(harm= 0.4835) dis= 0.00139 next Energy= -2429.524288 (dE=-0.258E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952428613E+04 0.45260E-05 -0.25847E-03 1734 0.614E-02 0.176E-02
DAV: 2 -0.242952429104E+04 -0.49111E-05 -0.70446E-05 1968 0.952E-03
552 F= -.24295243E+04 E0= -.24296087E+04 d E =-.260824E-03
curvature: -1.59 expect dE=-0.146E-02 dE for cont linesearch -0.155E-06
trial: gam= 0.88076 g(F)= 0.920E-03 g(S)= 0.000E+00 ort = 0.261E-04 (trialstep = 0.428E+00)
search vector abs. value= 0.640E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952440618E+04 -0.12005E-03 -0.85366E-02 1704 0.353E-01 0.859E-02
DAV: 2 -0.242952455762E+04 -0.15144E-03 -0.19969E-03 2031 0.505E-02 0.447E-02
DAV: 3 -0.242952454732E+04 0.10300E-04 -0.24514E-04 2148 0.152E-02 0.409E-02
DAV: 4 -0.242952452791E+04 0.19413E-04 -0.16725E-04 1581 0.114E-02 0.249E-02
DAV: 5 -0.242952452383E+04 0.40781E-05 -0.87885E-05 1833 0.101E-02
553 F= -.24295245E+04 E0= -.24296087E+04 d E =-.232789E-03
trial-energy change: -0.000233 1 .order -0.000228 -0.000403 -0.000053
step: 0.4923(harm= 0.4923) dis= 0.00132 next Energy= -2429.524523 (dE=-0.232E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952452139E+04 0.65181E-05 -0.19718E-03 1752 0.535E-02 0.157E-02
DAV: 2 -0.242952452424E+04 -0.28574E-05 -0.55422E-05 1869 0.886E-03
554 F= -.24295245E+04 E0= -.24296086E+04 d E =-.233206E-03
curvature: -1.67 expect dE=-0.154E-02 dE for cont linesearch -0.871E-07
trial: gam= 0.92750 g(F)= 0.920E-03 g(S)= 0.000E+00 ort = 0.183E-04 (trialstep = 0.436E+00)
search vector abs. value= 0.646E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952462178E+04 -0.10039E-03 -0.92095E-02 1704 0.365E-01 0.912E-02
DAV: 2 -0.242952478959E+04 -0.16781E-03 -0.21350E-03 2031 0.513E-02 0.434E-02
DAV: 3 -0.242952477149E+04 0.18100E-04 -0.13023E-04 2067 0.126E-02 0.321E-02
DAV: 4 -0.242952476642E+04 0.50618E-05 -0.15768E-04 1644 0.105E-02 0.282E-02
DAV: 5 -0.242952475949E+04 0.69313E-05 -0.83888E-05 1608 0.895E-03
555 F= -.24295248E+04 E0= -.24296090E+04 d E =-.235249E-03
trial-energy change: -0.000235 1 .order -0.000232 -0.000409 -0.000055
step: 0.5041(harm= 0.5041) dis= 0.00135 next Energy= -2429.524760 (dE=-0.236E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952475740E+04 0.90245E-05 -0.22169E-03 1734 0.566E-02 0.170E-02
DAV: 2 -0.242952476130E+04 -0.39037E-05 -0.57914E-05 1923 0.881E-03
556 F= -.24295248E+04 E0= -.24296090E+04 d E =-.237059E-03
curvature: -1.74 expect dE=-0.166E-02 dE for cont linesearch -0.770E-08
trial: gam= 0.99737 g(F)= 0.953E-03 g(S)= 0.000E+00 ort = 0.535E-05 (trialstep = 0.393E+00)
search vector abs. value= 0.739E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952488080E+04 -0.12340E-03 -0.86081E-02 1704 0.353E-01 0.825E-02
DAV: 2 -0.242952503037E+04 -0.14957E-03 -0.19398E-03 2022 0.493E-02 0.412E-02
DAV: 3 -0.242952501270E+04 0.17669E-04 -0.12384E-04 2067 0.120E-02 0.282E-02
DAV: 4 -0.242952500601E+04 0.66914E-05 -0.11809E-04 1500 0.101E-02 0.213E-02
DAV: 5 -0.242952499907E+04 0.69385E-05 -0.57539E-05 1599 0.876E-03
557 F= -.24295250E+04 E0= -.24296095E+04 d E =-.237769E-03
trial-energy change: -0.000238 1 .order -0.000239 -0.000377 -0.000102
step: 0.5385(harm= 0.5385) dis= 0.00157 next Energy= -2429.525019 (dE=-0.258E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952499916E+04 0.68511E-05 -0.11740E-02 1716 0.130E-01 0.329E-02
DAV: 2 -0.242952502018E+04 -0.21017E-04 -0.29133E-04 2049 0.193E-02 0.168E-02
DAV: 3 -0.242952501839E+04 0.17864E-05 -0.45748E-05 1311 0.617E-03
558 F= -.24295250E+04 E0= -.24296096E+04 d E =-.257087E-03
curvature: -2.08 expect dE=-0.222E-02 dE for cont linesearch -0.825E-06
trial: gam= 1.02349 g(F)= 0.107E-02 g(S)= 0.000E+00 ort = 0.542E-04 (trialstep = 0.350E+00)
search vector abs. value= 0.892E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952514606E+04 -0.12589E-03 -0.83665E-02 1704 0.347E-01 0.840E-02
DAV: 2 -0.242952529806E+04 -0.15200E-03 -0.19491E-03 2013 0.486E-02 0.444E-02
DAV: 3 -0.242952528490E+04 0.13164E-04 -0.22615E-04 2067 0.139E-02 0.366E-02
DAV: 4 -0.242952527021E+04 0.14693E-04 -0.15189E-04 1626 0.101E-02 0.232E-02
DAV: 5 -0.242952527012E+04 0.90396E-07 -0.86464E-05 1617 0.914E-03
559 F= -.24295253E+04 E0= -.24296097E+04 d E =-.251725E-03
trial-energy change: -0.000252 1 .order -0.000257 -0.000393 -0.000121
step: 0.5052(harm= 0.5052) dis= 0.00162 next Energy= -2429.525302 (dE=-0.284E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952526583E+04 0.43791E-05 -0.16450E-02 1716 0.154E-01 0.386E-02
DAV: 2 -0.242952529756E+04 -0.31733E-04 -0.40692E-04 2031 0.224E-02 0.209E-02
DAV: 3 -0.242952529636E+04 0.12000E-05 -0.78857E-05 1428 0.753E-03
560 F= -.24295253E+04 E0= -.24296097E+04 d E =-.277969E-03
curvature: -2.01 expect dE=-0.215E-02 dE for cont linesearch -0.157E-05
trial: gam= 0.92280 g(F)= 0.107E-02 g(S)= 0.000E+00 ort = 0.834E-04 (trialstep = 0.381E+00)
search vector abs. value= 0.882E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952542018E+04 -0.12262E-03 -0.94594E-02 1704 0.371E-01 0.886E-02
DAV: 2 -0.242952558677E+04 -0.16659E-03 -0.21935E-03 2022 0.527E-02 0.507E-02
DAV: 3 -0.242952558009E+04 0.66739E-05 -0.35941E-04 2220 0.167E-02 0.508E-02
DAV: 4 -0.242952555141E+04 0.28686E-04 -0.22382E-04 1761 0.118E-02 0.256E-02
DAV: 5 -0.242952554740E+04 0.40070E-05 -0.73629E-05 1878 0.103E-02
561 F= -.24295255E+04 E0= -.24296097E+04 d E =-.251042E-03
trial-energy change: -0.000251 1 .order -0.000263 -0.000438 -0.000088
step: 0.4765(harm= 0.4765) dis= 0.00149 next Energy= -2429.525571 (dE=-0.274E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952554738E+04 0.40260E-05 -0.59683E-03 1716 0.932E-02 0.243E-02
DAV: 2 -0.242952555766E+04 -0.10275E-04 -0.15465E-04 2076 0.143E-02 0.138E-02
DAV: 3 -0.242952555712E+04 0.53548E-06 -0.36798E-05 1185 0.533E-03
562 F= -.24295256E+04 E0= -.24296096E+04 d E =-.260763E-03
curvature: -1.83 expect dE=-0.185E-02 dE for cont linesearch -0.103E-05
trial: gam= 0.84789 g(F)= 0.101E-02 g(S)= 0.000E+00 ort = 0.707E-04 (trialstep = 0.400E+00)
search vector abs. value= 0.747E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952566448E+04 -0.10683E-03 -0.90883E-02 1704 0.362E-01 0.901E-02
DAV: 2 -0.242952583143E+04 -0.16695E-03 -0.21075E-03 2031 0.509E-02 0.422E-02
DAV: 3 -0.242952581086E+04 0.20566E-04 -0.77888E-05 2022 0.114E-02 0.274E-02
DAV: 4 -0.242952581132E+04 -0.45868E-06 -0.14144E-04 1671 0.109E-02 0.290E-02
DAV: 5 -0.242952580086E+04 0.10464E-04 -0.85068E-05 1437 0.851E-03 0.101E-02
DAV: 6 -0.242952580092E+04 -0.65862E-07 -0.18105E-05 1023 0.428E-03
563 F= -.24295258E+04 E0= -.24296100E+04 d E =-.243801E-03
trial-energy change: -0.000244 1 .order -0.000249 -0.000429 -0.000070
step: 0.4780(harm= 0.4780) dis= 0.00134 next Energy= -2429.525813 (dE=-0.256E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952580106E+04 -0.19814E-06 -0.34536E-03 1716 0.708E-02 0.196E-02
DAV: 2 -0.242952580797E+04 -0.69133E-05 -0.88564E-05 1995 0.105E-02
564 F= -.24295258E+04 E0= -.24296100E+04 d E =-.250847E-03
curvature: -1.67 expect dE=-0.166E-02 dE for cont linesearch -0.268E-09
trial: gam= 0.94255 g(F)= 0.997E-03 g(S)= 0.000E+00 ort =-0.110E-05 (trialstep = 0.407E+00)
search vector abs. value= 0.764E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952592062E+04 -0.11957E-03 -0.96122E-02 1704 0.373E-01 0.880E-02
DAV: 2 -0.242952609774E+04 -0.17711E-03 -0.23329E-03 2022 0.534E-02 0.530E-02
DAV: 3 -0.242952608563E+04 0.12109E-04 -0.44352E-04 2265 0.176E-02 0.506E-02
DAV: 4 -0.242952605698E+04 0.28653E-04 -0.23278E-04 1743 0.119E-02 0.258E-02
DAV: 5 -0.242952605665E+04 0.32468E-06 -0.10329E-04 1788 0.101E-02 0.199E-02
DAV: 6 -0.242952604897E+04 0.76828E-05 -0.46395E-05 1374 0.707E-03
565 F= -.24295260E+04 E0= -.24296105E+04 d E =-.240999E-03
trial-energy change: -0.000241 1 .order -0.000246 -0.000405 -0.000086
step: 0.5170(harm= 0.5170) dis= 0.00145 next Energy= -2429.526066 (dE=-0.258E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952604724E+04 0.94124E-05 -0.70704E-03 1716 0.101E-01 0.253E-02
DAV: 2 -0.242952606103E+04 -0.13788E-04 -0.18388E-04 2076 0.153E-02 0.148E-02
DAV: 3 -0.242952606016E+04 0.86242E-06 -0.39135E-05 1158 0.543E-03
566 F= -.24295261E+04 E0= -.24296106E+04 d E =-.252194E-03
curvature: -1.98 expect dE=-0.224E-02 dE for cont linesearch -0.324E-06
trial: gam= 1.02181 g(F)= 0.113E-02 g(S)= 0.000E+00 ort = 0.353E-04 (trialstep = 0.357E+00)
search vector abs. value= 0.917E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952618364E+04 -0.12262E-03 -0.91687E-02 1704 0.363E-01 0.885E-02
DAV: 2 -0.242952635413E+04 -0.17049E-03 -0.22198E-03 2013 0.513E-02 0.493E-02
DAV: 3 -0.242952634005E+04 0.14077E-04 -0.37734E-04 2202 0.164E-02 0.441E-02
DAV: 4 -0.242952631780E+04 0.22255E-04 -0.19481E-04 1707 0.110E-02 0.246E-02
DAV: 5 -0.242952631919E+04 -0.13977E-05 -0.10816E-04 1662 0.100E-02 0.223E-02
DAV: 6 -0.242952631146E+04 0.77341E-05 -0.52905E-05 1338 0.676E-03
567 F= -.24295263E+04 E0= -.24296107E+04 d E =-.251297E-03
trial-energy change: -0.000251 1 .order -0.000264 -0.000416 -0.000112
step: 0.4879(harm= 0.4879) dis= 0.00150 next Energy= -2429.526344 (dE=-0.284E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952631009E+04 0.91028E-05 -0.12357E-02 1716 0.133E-01 0.337E-02
DAV: 2 -0.242952633487E+04 -0.24775E-04 -0.31888E-04 2031 0.195E-02 0.182E-02
DAV: 3 -0.242952633300E+04 0.18685E-05 -0.59573E-05 1320 0.658E-03
568 F= -.24295263E+04 E0= -.24296107E+04 d E =-.272835E-03
curvature: -1.92 expect dE=-0.213E-02 dE for cont linesearch -0.798E-06
trial: gam= 0.87908 g(F)= 0.111E-02 g(S)= 0.000E+00 ort = 0.617E-04 (trialstep = 0.383E+00)
search vector abs. value= 0.831E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952647012E+04 -0.13525E-03 -0.92099E-02 1704 0.366E-01 0.892E-02
DAV: 2 -0.242952663645E+04 -0.16633E-03 -0.23385E-03 2040 0.536E-02 0.520E-02
DAV: 3 -0.242952661831E+04 0.18147E-04 -0.47531E-04 2121 0.181E-02 0.415E-02
DAV: 4 -0.242952659408E+04 0.24223E-04 -0.17766E-04 1545 0.123E-02 0.255E-02
DAV: 5 -0.242952659421E+04 -0.12357E-06 -0.12167E-04 1833 0.102E-02 0.244E-02
DAV: 6 -0.242952658553E+04 0.86792E-05 -0.53743E-05 1329 0.700E-03
569 F= -.24295266E+04 E0= -.24296107E+04 d E =-.252531E-03
trial-energy change: -0.000253 1 .order -0.000268 -0.000446 -0.000091
step: 0.4807(harm= 0.4807) dis= 0.00143 next Energy= -2429.526613 (dE=-0.280E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952658769E+04 0.65187E-05 -0.60042E-03 1716 0.935E-02 0.244E-02
DAV: 2 -0.242952659900E+04 -0.11312E-04 -0.16672E-04 2067 0.144E-02 0.128E-02
DAV: 3 -0.242952659734E+04 0.16583E-05 -0.31562E-05 1194 0.497E-03
570 F= -.24295266E+04 E0= -.24296107E+04 d E =-.264345E-03
curvature: -1.71 expect dE=-0.180E-02 dE for cont linesearch -0.731E-06
trial: gam= 0.86840 g(F)= 0.105E-02 g(S)= 0.000E+00 ort = 0.595E-04 (trialstep = 0.403E+00)
search vector abs. value= 0.742E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952670708E+04 -0.10808E-03 -0.91117E-02 1704 0.363E-01 0.908E-02
DAV: 2 -0.242952687814E+04 -0.17106E-03 -0.22082E-03 2013 0.519E-02 0.457E-02
DAV: 3 -0.242952686335E+04 0.14790E-04 -0.25168E-04 2175 0.151E-02 0.380E-02
DAV: 4 -0.242952685000E+04 0.13350E-04 -0.18756E-04 1671 0.112E-02 0.267E-02
DAV: 5 -0.242952684759E+04 0.24063E-05 -0.93035E-05 1689 0.993E-03
571 F= -.24295268E+04 E0= -.24296110E+04 d E =-.250251E-03
trial-energy change: -0.000250 1 .order -0.000250 -0.000444 -0.000056
step: 0.4610(harm= 0.4610) dis= 0.00131 next Energy= -2429.526852 (dE=-0.254E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952684301E+04 0.69862E-05 -0.19057E-03 1752 0.523E-02 0.158E-02
DAV: 2 -0.242952684637E+04 -0.33508E-05 -0.53471E-05 1860 0.861E-03
572 F= -.24295268E+04 E0= -.24296111E+04 d E =-.249022E-03
curvature: -1.55 expect dE=-0.158E-02 dE for cont linesearch -0.950E-10
trial: gam= 0.89510 g(F)= 0.102E-02 g(S)= 0.000E+00 ort =-0.674E-06 (trialstep = 0.414E+00)
search vector abs. value= 0.696E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952695868E+04 -0.11566E-03 -0.93828E-02 1704 0.369E-01 0.898E-02
DAV: 2 -0.242952712964E+04 -0.17096E-03 -0.23001E-03 2022 0.534E-02 0.481E-02
DAV: 3 -0.242952711167E+04 0.17968E-04 -0.33160E-04 2112 0.160E-02 0.386E-02
DAV: 4 -0.242952709116E+04 0.20508E-04 -0.15603E-04 1518 0.109E-02 0.219E-02
DAV: 5 -0.242952708901E+04 0.21561E-05 -0.81914E-05 1887 0.106E-02
573 F= -.24295271E+04 E0= -.24296115E+04 d E =-.242643E-03
trial-energy change: -0.000243 1 .order -0.000239 -0.000422 -0.000056
step: 0.4772(harm= 0.4772) dis= 0.00133 next Energy= -2429.527089 (dE=-0.243E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952708531E+04 0.58573E-05 -0.21749E-03 1743 0.560E-02 0.165E-02
DAV: 2 -0.242952708879E+04 -0.34813E-05 -0.60617E-05 1941 0.929E-03
574 F= -.24295271E+04 E0= -.24296116E+04 d E =-.242423E-03
curvature: -1.63 expect dE=-0.167E-02 dE for cont linesearch -0.449E-07
trial: gam= 0.89547 g(F)= 0.102E-02 g(S)= 0.000E+00 ort = 0.138E-04 (trialstep = 0.427E+00)
search vector abs. value= 0.663E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952718862E+04 -0.10332E-03 -0.10060E-01 1704 0.380E-01 0.949E-02
DAV: 2 -0.242952738090E+04 -0.19228E-03 -0.24845E-03 2022 0.543E-02 0.472E-02
DAV: 3 -0.242952736156E+04 0.19336E-04 -0.28167E-04 2103 0.158E-02 0.365E-02
DAV: 4 -0.242952734485E+04 0.16713E-04 -0.17464E-04 1563 0.114E-02 0.240E-02
DAV: 5 -0.242952734315E+04 0.17008E-05 -0.94258E-05 1788 0.104E-02
575 F= -.24295273E+04 E0= -.24296118E+04 d E =-.254362E-03
trial-energy change: -0.000254 1 .order -0.000250 -0.000441 -0.000059
step: 0.4927(harm= 0.4927) dis= 0.00133 next Energy= -2429.527343 (dE=-0.255E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952733762E+04 0.72282E-05 -0.23815E-03 1752 0.584E-02 0.171E-02
DAV: 2 -0.242952734207E+04 -0.44475E-05 -0.64982E-05 1950 0.924E-03
576 F= -.24295273E+04 E0= -.24296117E+04 d E =-.253282E-03
curvature: -1.58 expect dE=-0.153E-02 dE for cont linesearch -0.284E-08
trial: gam= 0.91911 g(F)= 0.969E-03 g(S)= 0.000E+00 ort = 0.345E-05 (trialstep = 0.440E+00)
search vector abs. value= 0.658E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952743961E+04 -0.10199E-03 -0.10065E-01 1704 0.382E-01 0.922E-02
DAV: 2 -0.242952762275E+04 -0.18314E-03 -0.23626E-03 2031 0.542E-02 0.485E-02
DAV: 3 -0.242952761277E+04 0.99791E-05 -0.30197E-04 2211 0.161E-02 0.478E-02
DAV: 4 -0.242952758829E+04 0.24482E-04 -0.20605E-04 1716 0.115E-02 0.264E-02
DAV: 5 -0.242952758388E+04 0.44038E-05 -0.89927E-05 1878 0.100E-02
577 F= -.24295276E+04 E0= -.24296117E+04 d E =-.241813E-03
trial-energy change: -0.000242 1 .order -0.000237 -0.000428 -0.000047
step: 0.4941(harm= 0.4941) dis= 0.00133 next Energy= -2429.527582 (dE=-0.240E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952758095E+04 0.73403E-05 -0.15326E-03 1770 0.471E-02 0.141E-02
DAV: 2 -0.242952758297E+04 -0.20230E-05 -0.42585E-05 1734 0.781E-03
578 F= -.24295276E+04 E0= -.24296117E+04 d E =-.240900E-03
curvature: -1.67 expect dE=-0.158E-02 dE for cont linesearch -0.136E-06
trial: gam= 0.90282 g(F)= 0.947E-03 g(S)= 0.000E+00 ort = 0.231E-04 (trialstep = 0.451E+00)
search vector abs. value= 0.635E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952766896E+04 -0.88015E-04 -0.10110E-01 1704 0.382E-01 0.934E-02
DAV: 2 -0.242952786274E+04 -0.19378E-03 -0.24645E-03 2013 0.545E-02 0.472E-02
DAV: 3 -0.242952784569E+04 0.17043E-04 -0.25844E-04 2148 0.151E-02 0.378E-02
DAV: 4 -0.242952783069E+04 0.15002E-04 -0.17413E-04 1707 0.108E-02 0.250E-02
DAV: 5 -0.242952782871E+04 0.19863E-05 -0.91884E-05 1770 0.996E-03
579 F= -.24295278E+04 E0= -.24296120E+04 d E =-.245736E-03
trial-energy change: -0.000246 1 .order -0.000240 -0.000436 -0.000044
step: 0.5019(harm= 0.5019) dis= 0.00135 next Energy= -2429.527826 (dE=-0.243E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952782320E+04 0.74879E-05 -0.13099E-03 1752 0.433E-02 0.136E-02
DAV: 2 -0.242952782542E+04 -0.22139E-05 -0.37210E-05 1662 0.736E-03
580 F= -.24295278E+04 E0= -.24296121E+04 d E =-.242448E-03
curvature: -1.65 expect dE=-0.155E-02 dE for cont linesearch -0.393E-08
trial: gam= 0.98304 g(F)= 0.942E-03 g(S)= 0.000E+00 ort = 0.389E-05 (trialstep = 0.413E+00)
search vector abs. value= 0.708E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952792237E+04 -0.99166E-04 -0.95237E-02 1704 0.371E-01 0.861E-02
DAV: 2 -0.242952809925E+04 -0.17688E-03 -0.22713E-03 2022 0.528E-02 0.452E-02
DAV: 3 -0.242952808270E+04 0.16550E-04 -0.23984E-04 2112 0.142E-02 0.342E-02
DAV: 4 -0.242952806777E+04 0.14927E-04 -0.13753E-04 1473 0.107E-02 0.223E-02
DAV: 5 -0.242952806549E+04 0.22834E-05 -0.87624E-05 1878 0.970E-03
581 F= -.24295281E+04 E0= -.24296125E+04 d E =-.240073E-03
trial-energy change: -0.000240 1 .order -0.000231 -0.000391 -0.000070
step: 0.5037(harm= 0.5037) dis= 0.00147 next Energy= -2429.528064 (dE=-0.238E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952806392E+04 0.38589E-05 -0.46063E-03 1716 0.814E-02 0.215E-02
DAV: 2 -0.242952807240E+04 -0.84854E-05 -0.11749E-04 2049 0.123E-02 0.105E-02
DAV: 3 -0.242952807180E+04 0.60437E-06 -0.15560E-05 1095 0.387E-03
582 F= -.24295281E+04 E0= -.24296125E+04 d E =-.246378E-03
curvature: -1.89 expect dE=-0.181E-02 dE for cont linesearch -0.113E-05
trial: gam= 0.89640 g(F)= 0.959E-03 g(S)= 0.000E+00 ort = 0.651E-04 (trialstep = 0.431E+00)
search vector abs. value= 0.677E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952816503E+04 -0.92630E-04 -0.10375E-01 1704 0.386E-01 0.940E-02
DAV: 2 -0.242952835770E+04 -0.19267E-03 -0.24191E-03 1995 0.541E-02 0.450E-02
DAV: 3 -0.242952833930E+04 0.18397E-04 -0.15686E-04 2067 0.142E-02 0.365E-02
DAV: 4 -0.242952832944E+04 0.98662E-05 -0.17256E-04 1653 0.111E-02 0.289E-02
DAV: 5 -0.242952832043E+04 0.90068E-05 -0.85487E-05 1833 0.104E-02
583 F= -.24295283E+04 E0= -.24296126E+04 d E =-.248634E-03
trial-energy change: -0.000249 1 .order -0.000253 -0.000439 -0.000067
step: 0.5084(harm= 0.5084) dis= 0.00144 next Energy= -2429.528330 (dE=-0.259E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952831803E+04 0.11403E-04 -0.33166E-03 1734 0.690E-02 0.196E-02
DAV: 2 -0.242952832360E+04 -0.55691E-05 -0.86879E-05 2004 0.107E-02
584 F= -.24295283E+04 E0= -.24296126E+04 d E =-.251807E-03
curvature: -1.69 expect dE=-0.159E-02 dE for cont linesearch -0.618E-10
trial: gam= 1.02133 g(F)= 0.943E-03 g(S)= 0.000E+00 ort =-0.497E-06 (trialstep = 0.378E+00)
search vector abs. value= 0.800E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952842208E+04 -0.10404E-03 -0.88088E-02 1704 0.357E-01 0.821E-02
DAV: 2 -0.242952858030E+04 -0.15822E-03 -0.20411E-03 2013 0.501E-02 0.431E-02
DAV: 3 -0.242952856591E+04 0.14395E-04 -0.17682E-04 2076 0.131E-02 0.339E-02
DAV: 4 -0.242952855643E+04 0.94750E-05 -0.13714E-04 1545 0.998E-03 0.259E-02
DAV: 5 -0.242952855218E+04 0.42535E-05 -0.88754E-05 1509 0.987E-03
585 F= -.24295286E+04 E0= -.24296127E+04 d E =-.228574E-03
trial-energy change: -0.000229 1 .order -0.000233 -0.000356 -0.000109
step: 0.5456(harm= 0.5456) dis= 0.00172 next Energy= -2429.528581 (dE=-0.257E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952854018E+04 0.16247E-04 -0.17260E-02 1716 0.158E-01 0.378E-02
DAV: 2 -0.242952857206E+04 -0.31876E-04 -0.41816E-04 2040 0.229E-02 0.193E-02
DAV: 3 -0.242952857028E+04 0.17784E-05 -0.53096E-05 1374 0.666E-03
586 F= -.24295286E+04 E0= -.24296126E+04 d E =-.246678E-03
curvature: -2.32 expect dE=-0.279E-02 dE for cont linesearch -0.158E-06
trial: gam= 1.12827 g(F)= 0.120E-02 g(S)= 0.000E+00 ort = 0.234E-04 (trialstep = 0.288E+00)
search vector abs. value= 0.114E-01
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952870484E+04 -0.13278E-03 -0.72755E-02 1704 0.323E-01 0.758E-02
DAV: 2 -0.242952883648E+04 -0.13164E-03 -0.16614E-03 1977 0.448E-02 0.399E-02
DAV: 3 -0.242952882442E+04 0.12062E-04 -0.13639E-04 1896 0.113E-02 0.291E-02
DAV: 4 -0.242952881760E+04 0.68244E-05 -0.10542E-04 1464 0.894E-03 0.217E-02