Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO B H
POSCAR found : 4 types and 38 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.797824993922E+03 0.79782E+03 -0.48683E+04 760 0.101E+03
DAV: 2 -0.824227394628E+02 -0.88025E+03 -0.84122E+03 944 0.234E+02
DAV: 3 -0.207269436032E+03 -0.12485E+03 -0.12134E+03 960 0.913E+01
DAV: 4 -0.213156025282E+03 -0.58866E+01 -0.58378E+01 928 0.207E+01
DAV: 5 -0.213354714808E+03 -0.19869E+00 -0.19851E+00 1032 0.353E+00 0.265E+01
DAV: 6 -0.201604277281E+03 0.11750E+02 -0.51034E+01 952 0.275E+01 0.164E+01
DAV: 7 -0.200927645660E+03 0.67663E+00 -0.87206E+00 960 0.127E+01 0.767E+00
DAV: 8 -0.200548794762E+03 0.37885E+00 -0.18650E+00 888 0.540E+00 0.338E+00
DAV: 9 -0.200590189125E+03 -0.41394E-01 -0.12365E+00 936 0.349E+00 0.182E+00
DAV: 10 -0.200540919887E+03 0.49269E-01 -0.15259E-01 1032 0.187E+00 0.840E-01
DAV: 11 -0.200548645843E+03 -0.77260E-02 -0.15040E-01 904 0.135E+00 0.473E-01
DAV: 12 -0.200548740479E+03 -0.94636E-04 -0.24452E-02 920 0.639E-01 0.382E-01
DAV: 13 -0.200547096988E+03 0.16435E-02 -0.78234E-03 992 0.422E-01 0.186E-01
DAV: 14 -0.200547453722E+03 -0.35673E-03 -0.65611E-03 904 0.276E-01 0.982E-02
DAV: 15 -0.200547554324E+03 -0.10060E-03 -0.62629E-04 928 0.932E-02 0.507E-02
DAV: 16 -0.200547831449E+03 -0.27713E-03 -0.59937E-04 864 0.783E-02 0.321E-02
DAV: 17 -0.200548021359E+03 -0.18991E-03 -0.86356E-05 1032 0.467E-02 0.243E-02
DAV: 18 -0.200548371480E+03 -0.35012E-03 -0.23253E-04 984 0.515E-02 0.295E-02
DAV: 19 -0.200548544472E+03 -0.17299E-03 -0.63792E-05 896 0.371E-02 0.131E-02
DAV: 20 -0.200548665169E+03 -0.12070E-03 -0.10628E-04 888 0.315E-02 0.157E-02
DAV: 21 -0.200548784533E+03 -0.11936E-03 -0.13911E-05 648 0.172E-02 0.931E-03
DAV: 22 -0.200548878264E+03 -0.93731E-04 -0.26195E-05 776 0.160E-02 0.570E-03
DAV: 23 -0.200548980200E+03 -0.10194E-03 -0.64737E-06 536 0.112E-02 0.310E-03
DAV: 24 -0.200549025367E+03 -0.45167E-04 -0.36368E-06 520 0.624E-03 0.269E-03
DAV: 25 -0.200549066769E+03 -0.41403E-04 -0.26035E-06 552 0.440E-03 0.152E-03
DAV: 26 -0.200549090537E+03 -0.23768E-04 -0.13996E-06 528 0.268E-03 0.127E-03
DAV: 27 -0.200549093808E+03 -0.32713E-05 -0.45062E-07 448 0.224E-03
1 F= -.20054909E+03 E0= -.20055425E+03 d E =-.200549E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.247E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.247E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157267274002E+03 0.43282E+02 -0.30652E+03 768 0.169E+02 0.247E+01
DAV: 2 -0.202115991965E+03 -0.44849E+02 -0.47101E+02 892 0.512E+01 0.169E+01
DAV: 3 -0.198547005049E+03 0.35690E+01 -0.23982E+01 872 0.133E+01 0.115E+01
DAV: 4 -0.196828656271E+03 0.17183E+01 -0.25197E+01 816 0.162E+01 0.450E+00
DAV: 5 -0.196567765050E+03 0.26089E+00 -0.19613E+00 808 0.589E+00 0.338E+00
DAV: 6 -0.196585439596E+03 -0.17675E-01 -0.11808E+00 816 0.312E+00 0.230E+00
DAV: 7 -0.196579796572E+03 0.56430E-02 -0.22141E-01 824 0.163E+00 0.793E-01
DAV: 8 -0.196571865186E+03 0.79314E-02 -0.26316E-02 872 0.668E-01 0.419E-01
DAV: 9 -0.196570686007E+03 0.11792E-02 -0.24781E-02 864 0.515E-01 0.246E-01
DAV: 10 -0.196571192795E+03 -0.50679E-03 -0.39835E-03 832 0.178E-01 0.234E-01
DAV: 11 -0.196571992253E+03 -0.79946E-03 -0.20210E-03 1056 0.164E-01 0.192E-01
DAV: 12 -0.196571384376E+03 0.60788E-03 -0.98190E-04 1160 0.121E-01 0.108E-01
DAV: 13 -0.196571332907E+03 0.51469E-04 -0.47975E-04 816 0.626E-02 0.657E-02
DAV: 14 -0.196571347508E+03 -0.14601E-04 -0.95659E-05 864 0.312E-02 0.414E-02
DAV: 15 -0.196571399818E+03 -0.52310E-04 -0.14414E-04 836 0.412E-02 0.817E-03
DAV: 16 -0.196571459458E+03 -0.59640E-04 -0.61560E-05 828 0.244E-02 0.136E-02
DAV: 17 -0.196571485627E+03 -0.26169E-04 -0.29792E-06 552 0.547E-03 0.134E-02
DAV: 18 -0.196571516182E+03 -0.30555E-04 -0.10832E-05 656 0.130E-02 0.759E-03
DAV: 19 -0.196571531244E+03 -0.15062E-04 -0.49698E-06 544 0.689E-03 0.238E-03
DAV: 20 -0.196571539177E+03 -0.79328E-05 -0.15626E-06 512 0.414E-03
2 F= -.19657154E+03 E0= -.19657239E+03 d E =0.397755E+01
trial-energy change: 3.977555 1 .order 0.009380 -24.723814 24.742573
step: 0.3858(harm= 0.4998) dis= 0.22799 next Energy= -205.090053 (dE=-0.454E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.194985053419E+03 0.15865E+01 -0.15631E+03 736 0.110E+02 0.148E+01
DAV: 2 -0.207725254075E+03 -0.12740E+02 -0.16124E+02 896 0.299E+01 0.108E+01
DAV: 3 -0.206051627691E+03 0.16736E+01 -0.59680E+00 896 0.850E+00 0.745E+00
DAV: 4 -0.205475180555E+03 0.57645E+00 -0.88334E+00 852 0.110E+01 0.280E+00
DAV: 5 -0.205513913431E+03 -0.38733E-01 -0.13587E+00 792 0.365E+00 0.260E+00
DAV: 6 -0.205454536909E+03 0.59377E-01 -0.36546E-01 864 0.222E+00 0.123E+00
DAV: 7 -0.205458702173E+03 -0.41653E-02 -0.12178E-01 864 0.118E+00 0.398E-01
DAV: 8 -0.205458194321E+03 0.50785E-03 -0.95674E-03 856 0.359E-01 0.336E-01
DAV: 9 -0.205457108799E+03 0.10855E-02 -0.64888E-03 864 0.288E-01 0.154E-01
DAV: 10 -0.205457120121E+03 -0.11322E-04 -0.75749E-04 848 0.910E-02 0.111E-01
DAV: 11 -0.205456996253E+03 0.12387E-03 -0.97852E-04 968 0.125E-01 0.389E-02
DAV: 12 -0.205457051080E+03 -0.54827E-04 -0.44414E-04 808 0.673E-02 0.301E-02
DAV: 13 -0.205457072970E+03 -0.21890E-04 -0.78160E-05 872 0.309E-02 0.219E-02
DAV: 14 -0.205457097246E+03 -0.24276E-04 -0.10799E-05 544 0.130E-02 0.154E-02
DAV: 15 -0.205457134487E+03 -0.37241E-04 -0.34474E-05 760 0.227E-02 0.508E-03
DAV: 16 -0.205457157871E+03 -0.23384E-04 -0.93255E-06 520 0.118E-02 0.464E-03
DAV: 17 -0.205457200512E+03 -0.42641E-04 -0.52151E-06 528 0.677E-03 0.437E-03
DAV: 18 -0.205457215898E+03 -0.15385E-04 -0.25969E-06 536 0.740E-03 0.220E-03
DAV: 19 -0.205457237179E+03 -0.21281E-04 -0.41865E-06 528 0.715E-03 0.329E-03
DAV: 20 -0.205457243774E+03 -0.65947E-05 -0.79333E-07 520 0.289E-03
3 F= -.20545724E+03 E0= -.20545792E+03 d E =-.490815E+01
curvature: -0.24 expect dE=-0.161E+01 dE for cont linesearch -0.426E-02
trial: gam= 0.24871 g(F)= 0.682E+01 g(S)= 0.000E+00 ort = 0.667E+00 (trialstep = 0.877E+00)
search vector abs. value= 0.868E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.196050692228E+03 0.94065E+01 -0.99240E+02 800 0.103E+02 0.957E+00
DAV: 2 -0.202481955631E+03 -0.64313E+01 -0.70369E+01 800 0.189E+01 0.718E+00
DAV: 3 -0.201877437742E+03 0.60452E+00 -0.17373E+00 968 0.507E+00 0.462E+00
DAV: 4 -0.201673715679E+03 0.20372E+00 -0.10223E+00 832 0.315E+00 0.324E+00
DAV: 5 -0.201540347591E+03 0.13337E+00 -0.48239E-01 832 0.253E+00 0.977E-01
DAV: 6 -0.201530739427E+03 0.96082E-02 -0.12069E-01 944 0.142E+00 0.520E-01
DAV: 7 -0.201533796100E+03 -0.30567E-02 -0.40718E-02 832 0.550E-01 0.342E-01
DAV: 8 -0.201533131933E+03 0.66417E-03 -0.99300E-03 920 0.394E-01 0.143E-01
DAV: 9 -0.201533598045E+03 -0.46611E-03 -0.34722E-03 864 0.211E-01 0.144E-01
DAV: 10 -0.201533487496E+03 0.11055E-03 -0.42321E-04 816 0.858E-02 0.102E-01
DAV: 11 -0.201533407208E+03 0.80288E-04 -0.13732E-03 856 0.132E-01 0.211E-02
DAV: 12 -0.201533479890E+03 -0.72682E-04 -0.16026E-04 832 0.454E-02 0.126E-02
DAV: 13 -0.201533527293E+03 -0.47402E-04 -0.15494E-05 680 0.162E-02 0.744E-03
DAV: 14 -0.201533612740E+03 -0.85447E-04 -0.22628E-05 584 0.114E-02 0.609E-03
DAV: 15 -0.201533638265E+03 -0.25525E-04 -0.40062E-06 600 0.638E-03 0.431E-03
DAV: 16 -0.201533685742E+03 -0.47477E-04 -0.11394E-05 552 0.628E-03 0.222E-03
DAV: 17 -0.201533697967E+03 -0.12225E-04 -0.25717E-06 576 0.384E-03 0.206E-03
DAV: 18 -0.201533705536E+03 -0.75687E-05 -0.16031E-06 504 0.410E-03
4 F= -.20153371E+03 E0= -.20153732E+03 d E =0.392354E+01
trial-energy change: 3.923538 1 .order 2.376606 -6.124081 10.877293
step: 0.2247(harm= 0.3160) dis= 0.06613 next Energy= -206.215675 (dE=-0.758E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203361862377E+03 -0.18282E+01 -0.54859E+02 736 0.718E+01 0.686E+00
DAV: 2 -0.206489046706E+03 -0.31272E+01 -0.37537E+01 864 0.148E+01 0.492E+00
DAV: 3 -0.206224400403E+03 0.26465E+00 -0.11291E+00 872 0.347E+00 0.356E+00
DAV: 4 -0.206097587306E+03 0.12681E+00 -0.17454E+00 840 0.492E+00 0.152E+00
DAV: 5 -0.206096223572E+03 0.13637E-02 -0.30809E-01 800 0.171E+00 0.147E+00
DAV: 6 -0.206067813362E+03 0.28410E-01 -0.10532E-01 920 0.122E+00 0.671E-01
DAV: 7 -0.206064121282E+03 0.36921E-02 -0.78905E-02 848 0.101E+00 0.211E-01
DAV: 8 -0.206065146098E+03 -0.10248E-02 -0.10987E-02 816 0.318E-01 0.199E-01
DAV: 9 -0.206064713127E+03 0.43297E-03 -0.75479E-04 872 0.111E-01 0.137E-01
DAV: 10 -0.206064606395E+03 0.10673E-03 -0.12685E-03 776 0.109E-01 0.494E-02
DAV: 11 -0.206064662310E+03 -0.55915E-04 -0.18151E-04 936 0.502E-02 0.201E-02
DAV: 12 -0.206064802480E+03 -0.14017E-03 -0.24936E-04 848 0.563E-02 0.387E-02
DAV: 13 -0.206064849531E+03 -0.47051E-04 -0.57828E-05 808 0.305E-02 0.227E-02
DAV: 14 -0.206064947803E+03 -0.98272E-04 -0.73566E-05 832 0.291E-02 0.585E-03
DAV: 15 -0.206065031288E+03 -0.83485E-04 -0.12373E-05 592 0.138E-02 0.907E-03
DAV: 16 -0.206065094424E+03 -0.63136E-04 -0.59256E-06 544 0.810E-03 0.706E-03
DAV: 17 -0.206065145991E+03 -0.51567E-04 -0.13622E-05 656 0.153E-02 0.446E-03
DAV: 18 -0.206065154139E+03 -0.81480E-05 -0.45652E-06 528 0.632E-03
5 F= -.20606515E+03 E0= -.20606584E+03 d E =-.607910E+00
curvature: -0.19 expect dE=-0.412E+00 dE for cont linesearch -0.139E-01
ZBRENT: interpolating
opt : 0.2017 next Energy= -206.074302 (dE=-0.617E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206074887931E+03 -0.97419E-02 -0.72756E-01 748 0.279E+00 0.234E-01
DAV: 2 -0.206076789723E+03 -0.19018E-02 -0.27602E-02 864 0.444E-01 0.137E-01
DAV: 3 -0.206076590056E+03 0.19967E-03 -0.15829E-03 912 0.140E-01 0.824E-02
DAV: 4 -0.206076529571E+03 0.60485E-04 -0.25745E-04 896 0.581E-02 0.374E-02
DAV: 5 -0.206076535350E+03 -0.57790E-05 -0.21402E-04 864 0.460E-02 0.194E-02
DAV: 6 -0.206076536360E+03 -0.10096E-05 -0.60482E-05 792 0.259E-02
6 F= -.20607654E+03 E0= -.20607722E+03 d E =-.619293E+00
curvature: -0.13 expect dE=-0.209E+00 dE for cont linesearch -0.514E-03
trial: gam= 0.35000 g(F)= 0.166E+01 g(S)= 0.000E+00 ort =-0.189E+00 (trialstep = 0.742E+00)
search vector abs. value= 0.259E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205678307988E+03 0.39823E+00 -0.26083E+02 736 0.530E+01 0.372E+00
DAV: 2 -0.206732446846E+03 -0.10541E+01 -0.11582E+01 816 0.842E+00 0.225E+00
DAV: 3 -0.206681573702E+03 0.50873E-01 -0.20380E-01 864 0.151E+00 0.158E+00
DAV: 4 -0.206653572588E+03 0.28001E-01 -0.19185E-01 856 0.176E+00 0.605E-01
DAV: 5 -0.206656960513E+03 -0.33879E-02 -0.65270E-02 832 0.708E-01 0.520E-01
DAV: 6 -0.206654418301E+03 0.25422E-02 -0.17302E-02 896 0.447E-01 0.199E-01
DAV: 7 -0.206654831388E+03 -0.41309E-03 -0.43898E-03 808 0.210E-01 0.728E-02
DAV: 8 -0.206655105661E+03 -0.27427E-03 -0.70788E-04 856 0.994E-02 0.455E-02
DAV: 9 -0.206655143278E+03 -0.37617E-04 -0.32992E-04 840 0.643E-02 0.268E-02
DAV: 10 -0.206655268164E+03 -0.12489E-03 -0.19594E-04 904 0.566E-02 0.177E-02
DAV: 11 -0.206655328649E+03 -0.60485E-04 -0.28671E-05 744 0.233E-02 0.125E-02
DAV: 12 -0.206655431485E+03 -0.10284E-03 -0.71415E-05 872 0.336E-02 0.810E-03
DAV: 13 -0.206655456391E+03 -0.24905E-04 -0.13202E-05 616 0.125E-02 0.763E-03
DAV: 14 -0.206655497734E+03 -0.41343E-04 -0.14720E-05 660 0.112E-02 0.222E-03
DAV: 15 -0.206655521107E+03 -0.23374E-04 -0.34229E-06 552 0.565E-03 0.119E-03
DAV: 16 -0.206655534088E+03 -0.12980E-04 -0.25897E-06 544 0.406E-03 0.130E-03
DAV: 17 -0.206655539839E+03 -0.57513E-05 -0.61976E-07 536 0.219E-03
7 F= -.20665554E+03 E0= -.20665620E+03 d E =-.579003E+00
trial-energy change: -0.579003 1 .order -0.610948 -1.185750 -0.036145
step: 0.7703(harm= 0.7654) dis= 0.16894 next Energy= -206.656225 (dE=-0.580E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206655320251E+03 0.21384E-03 -0.38686E-01 736 0.205E+00 0.121E-01
DAV: 2 -0.206656282636E+03 -0.96239E-03 -0.10835E-02 800 0.284E-01 0.717E-02
DAV: 3 -0.206656237077E+03 0.45559E-04 -0.22233E-04 896 0.490E-02 0.475E-02
DAV: 4 -0.206656220165E+03 0.16912E-04 -0.75331E-05 864 0.383E-02 0.167E-02
DAV: 5 -0.206656226537E+03 -0.63719E-05 -0.67972E-05 840 0.235E-02
8 F= -.20665623E+03 E0= -.20665689E+03 d E =-.579690E+00
curvature: -0.59 expect dE=-0.761E+00 dE for cont linesearch -0.390E-05
trial: gam= 0.65093 g(F)= 0.128E+01 g(S)= 0.000E+00 ort =-0.413E-02 (trialstep = 0.748E+00)
search vector abs. value= 0.238E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205713182592E+03 0.94304E+00 -0.24729E+02 744 0.528E+01 0.375E+00
DAV: 2 -0.206818180822E+03 -0.11050E+01 -0.12193E+01 816 0.880E+00 0.257E+00
DAV: 3 -0.206731175974E+03 0.87005E-01 -0.25495E-01 880 0.202E+00 0.170E+00
DAV: 4 -0.206704549300E+03 0.26627E-01 -0.31561E-01 856 0.198E+00 0.670E-01
DAV: 5 -0.206704627264E+03 -0.77964E-04 -0.47010E-02 840 0.678E-01 0.454E-01
DAV: 6 -0.206703952344E+03 0.67492E-03 -0.19081E-02 872 0.503E-01 0.123E-01
DAV: 7 -0.206704698823E+03 -0.74648E-03 -0.46442E-03 816 0.201E-01 0.882E-02
DAV: 8 -0.206704822361E+03 -0.12354E-03 -0.69176E-04 960 0.110E-01 0.470E-02
DAV: 9 -0.206704905619E+03 -0.83258E-04 -0.67312E-04 848 0.942E-02 0.434E-02
DAV: 10 -0.206704976199E+03 -0.70580E-04 -0.27280E-04 968 0.631E-02 0.189E-02
DAV: 11 -0.206705032159E+03 -0.55961E-04 -0.53208E-05 832 0.263E-02 0.812E-03
DAV: 12 -0.206705116562E+03 -0.84403E-04 -0.40574E-05 808 0.195E-02 0.710E-03
DAV: 13 -0.206705197514E+03 -0.80952E-04 -0.13213E-05 648 0.131E-02 0.496E-03
DAV: 14 -0.206705240245E+03 -0.42731E-04 -0.13517E-05 616 0.105E-02 0.412E-03
DAV: 15 -0.206705254612E+03 -0.14367E-04 -0.32626E-06 560 0.640E-03 0.175E-03
DAV: 16 -0.206705263689E+03 -0.90769E-05 -0.14501E-06 528 0.290E-03
9 F= -.20670526E+03 E0= -.20670593E+03 d E =-.490372E-01
trial-energy change: -0.049037 1 .order -0.069267 -0.955967 0.817434
step: 0.3903(harm= 0.4031) dis= 0.08276 next Energy= -206.902848 (dE=-0.247E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206739896855E+03 -0.34642E-01 -0.57555E+01 736 0.253E+01 0.165E+00
DAV: 2 -0.206916168589E+03 -0.17627E+00 -0.19952E+00 840 0.388E+00 0.101E+00
DAV: 3 -0.206904422432E+03 0.11746E-01 -0.53737E-02 912 0.887E-01 0.657E-01
DAV: 4 -0.206901189796E+03 0.32326E-02 -0.35931E-02 864 0.647E-01 0.282E-01
DAV: 5 -0.206900968584E+03 0.22121E-03 -0.55828E-03 928 0.268E-01 0.142E-01
DAV: 6 -0.206901179585E+03 -0.21100E-03 -0.31857E-03 912 0.209E-01 0.490E-02
DAV: 7 -0.206901242124E+03 -0.62538E-04 -0.59184E-04 840 0.739E-02 0.351E-02
DAV: 8 -0.206901253262E+03 -0.11138E-04 -0.94181E-05 848 0.310E-02 0.147E-02
DAV: 9 -0.206901266556E+03 -0.13294E-04 -0.69094E-06 512 0.138E-02 0.893E-03
DAV: 10 -0.206901287261E+03 -0.20704E-04 -0.10846E-05 560 0.148E-02 0.577E-03
DAV: 11 -0.206901298037E+03 -0.10777E-04 -0.71180E-06 512 0.110E-02 0.406E-03
DAV: 12 -0.206901320115E+03 -0.22078E-04 -0.86568E-06 528 0.959E-03 0.469E-03
DAV: 13 -0.206901337542E+03 -0.17427E-04 -0.35100E-06 536 0.543E-03 0.467E-03
DAV: 14 -0.206901345878E+03 -0.83360E-05 -0.18385E-06 528 0.661E-03
10 F= -.20690135E+03 E0= -.20690201E+03 d E =-.245119E+00
curvature: -0.37 expect dE=-0.229E+00 dE for cont linesearch -0.130E-06
trial: gam= 0.55207 g(F)= 0.614E+00 g(S)= 0.000E+00 ort =-0.909E-03 (trialstep = 0.676E+00)
search vector abs. value= 0.134E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206801508462E+03 0.99829E-01 -0.90232E+01 736 0.301E+01 0.224E+00
DAV: 2 -0.207137928485E+03 -0.33642E+00 -0.37463E+00 800 0.466E+00 0.155E+00
DAV: 3 -0.207108390027E+03 0.29538E-01 -0.55398E-02 888 0.883E-01 0.107E+00
DAV: 4 -0.207103758072E+03 0.46320E-02 -0.23020E-01 832 0.156E+00 0.617E-01
DAV: 5 -0.207098727262E+03 0.50308E-02 -0.32447E-02 816 0.598E-01 0.446E-01
DAV: 6 -0.207096877064E+03 0.18502E-02 -0.18653E-02 888 0.439E-01 0.135E-01
DAV: 7 -0.207096808210E+03 0.68854E-04 -0.30458E-03 832 0.168E-01 0.592E-02
DAV: 8 -0.207096822952E+03 -0.14742E-04 -0.80996E-04 880 0.908E-02 0.358E-02
DAV: 9 -0.207096813883E+03 0.90690E-05 -0.96004E-05 824 0.306E-02
11 F= -.20709681E+03 E0= -.20709752E+03 d E =-.195468E+00
trial-energy change: -0.195468 1 .order -0.191446 -0.414728 0.031836
step: 0.6303(harm= 0.6280) dis= 0.07347 next Energy= -207.097893 (dE=-0.197E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207096964334E+03 -0.14138E-03 -0.42070E-01 736 0.198E+00 0.141E-01
DAV: 2 -0.207098053204E+03 -0.10889E-02 -0.12209E-02 804 0.289E-01 0.838E-02
DAV: 3 -0.207097976561E+03 0.76642E-04 -0.17057E-04 904 0.468E-02 0.549E-02
DAV: 4 -0.207097965520E+03 0.11042E-04 -0.36519E-04 848 0.663E-02 0.208E-02
DAV: 5 -0.207097964322E+03 0.11972E-05 -0.77677E-05 824 0.275E-02
12 F= -.20709796E+03 E0= -.20709866E+03 d E =-.196618E+00
curvature: -0.68 expect dE=-0.274E+00 dE for cont linesearch -0.139E-06
trial: gam= 0.67657 g(F)= 0.402E+00 g(S)= 0.000E+00 ort = 0.521E-03 (trialstep = 0.667E+00)
search vector abs. value= 0.101E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207013703236E+03 0.84262E-01 -0.73940E+01 736 0.271E+01 0.196E+00
DAV: 2 -0.207254985775E+03 -0.24128E+00 -0.27438E+00 828 0.419E+00 0.106E+00
DAV: 3 -0.207241743091E+03 0.13243E-01 -0.43157E-02 864 0.777E-01 0.722E-01
DAV: 4 -0.207236438775E+03 0.53043E-02 -0.54367E-02 864 0.909E-01 0.274E-01
DAV: 5 -0.207237491192E+03 -0.10524E-02 -0.16885E-02 832 0.364E-01 0.245E-01
DAV: 6 -0.207236880697E+03 0.61049E-03 -0.43029E-03 912 0.221E-01 0.935E-02
DAV: 7 -0.207236983033E+03 -0.10234E-03 -0.78017E-04 824 0.848E-02 0.351E-02
DAV: 8 -0.207237086541E+03 -0.10351E-03 -0.10418E-04 816 0.329E-02 0.135E-02
DAV: 9 -0.207237149140E+03 -0.62599E-04 -0.19994E-05 656 0.193E-02 0.752E-03
DAV: 10 -0.207237207527E+03 -0.58387E-04 -0.12092E-05 632 0.105E-02 0.417E-03
DAV: 11 -0.207237240892E+03 -0.33365E-04 -0.42389E-06 544 0.647E-03 0.395E-03
DAV: 12 -0.207237294522E+03 -0.53630E-04 -0.11734E-05 620 0.112E-02 0.186E-03
DAV: 13 -0.207237307465E+03 -0.12943E-04 -0.46186E-06 560 0.593E-03 0.295E-03
DAV: 14 -0.207237319089E+03 -0.11624E-04 -0.23226E-06 544 0.458E-03 0.117E-03
DAV: 15 -0.207237321819E+03 -0.27292E-05 -0.80057E-07 536 0.251E-03
13 F= -.20723732E+03 E0= -.20723804E+03 d E =-.139357E+00
trial-energy change: -0.139357 1 .order -0.142588 -0.268234 -0.016942
step: 0.7161(harm= 0.7120) dis= 0.09340 next Energy= -207.237943 (dE=-0.140E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207236942760E+03 0.37633E-03 -0.40217E-01 736 0.203E+00 0.133E-01
DAV: 2 -0.207237970572E+03 -0.10278E-02 -0.11631E-02 804 0.293E-01 0.690E-02
DAV: 3 -0.207237933247E+03 0.37324E-04 -0.19875E-04 920 0.476E-02 0.450E-02
DAV: 4 -0.207237921651E+03 0.11596E-04 -0.84360E-05 848 0.384E-02 0.139E-02
DAV: 5 -0.207237928533E+03 -0.68815E-05 -0.57082E-05 808 0.210E-02
14 F= -.20723793E+03 E0= -.20723865E+03 d E =-.139964E+00
curvature: -0.89 expect dE=-0.427E+00 dE for cont linesearch -0.375E-05
trial: gam= 1.24759 g(F)= 0.479E+00 g(S)= 0.000E+00 ort =-0.207E-02 (trialstep = 0.334E+00)
search vector abs. value= 0.205E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207239040288E+03 -0.11186E-02 -0.35090E+01 736 0.191E+01 0.135E+00
DAV: 2 -0.207344023009E+03 -0.10498E+00 -0.12090E+00 804 0.295E+00 0.678E-01
DAV: 3 -0.207340014494E+03 0.40085E-02 -0.26364E-02 864 0.564E-01 0.459E-01
DAV: 4 -0.207338150163E+03 0.18643E-02 -0.14157E-02 880 0.494E-01 0.179E-01
DAV: 5 -0.207338796684E+03 -0.64652E-03 -0.63712E-03 856 0.229E-01 0.143E-01
DAV: 6 -0.207338573311E+03 0.22337E-03 -0.19644E-03 960 0.178E-01 0.597E-02
DAV: 7 -0.207338640050E+03 -0.66739E-04 -0.51592E-04 840 0.663E-02 0.287E-02
DAV: 8 -0.207338688559E+03 -0.48509E-04 -0.74386E-05 824 0.312E-02 0.106E-02
DAV: 9 -0.207338719051E+03 -0.30492E-04 -0.31918E-05 728 0.211E-02 0.950E-03
DAV: 10 -0.207338751297E+03 -0.32246E-04 -0.13287E-05 624 0.175E-02 0.321E-03
DAV: 11 -0.207338789315E+03 -0.38017E-04 -0.12624E-05 584 0.104E-02 0.558E-03
DAV: 12 -0.207338820495E+03 -0.31181E-04 -0.43251E-06 544 0.864E-03 0.212E-03
DAV: 13 -0.207338842763E+03 -0.22267E-04 -0.85025E-06 568 0.882E-03 0.341E-03
DAV: 14 -0.207338849704E+03 -0.69415E-05 -0.12587E-06 544 0.550E-03
15 F= -.20733885E+03 E0= -.20733958E+03 d E =-.100921E+00
trial-energy change: -0.100921 1 .order -0.099231 -0.159400 -0.039062
step: 0.4323(harm= 0.4430) dis= 0.06834 next Energy= -207.344609 (dE=-0.107E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207336829568E+03 0.20132E-02 -0.30126E+00 736 0.562E+00 0.381E-01
DAV: 2 -0.207344992708E+03 -0.81631E-02 -0.94119E-02 796 0.849E-01 0.192E-01
DAV: 3 -0.207344759273E+03 0.23343E-03 -0.22978E-03 888 0.161E-01 0.126E-01
DAV: 4 -0.207344636418E+03 0.12286E-03 -0.65036E-04 936 0.111E-01 0.513E-02
DAV: 5 -0.207344677845E+03 -0.41427E-04 -0.45648E-04 872 0.641E-02 0.345E-02
DAV: 6 -0.207344665529E+03 0.12316E-04 -0.14737E-04 920 0.493E-02 0.163E-02
DAV: 7 -0.207344671963E+03 -0.64343E-05 -0.39553E-05 696 0.180E-02
16 F= -.20734467E+03 E0= -.20734541E+03 d E =-.106743E+00
curvature: -0.94 expect dE=-0.209E+00 dE for cont linesearch -0.700E-06
trial: gam= 0.34989 g(F)= 0.221E+00 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.354E+00)
search vector abs. value= 0.473E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207380444950E+03 -0.35779E-01 -0.69914E+00 736 0.863E+00 0.624E-01
DAV: 2 -0.207401959628E+03 -0.21515E-01 -0.24081E-01 800 0.135E+00 0.387E-01
DAV: 3 -0.207400370446E+03 0.15892E-02 -0.58696E-03 920 0.278E-01 0.246E-01
DAV: 4 -0.207399866657E+03 0.50379E-03 -0.46428E-03 824 0.247E-01 0.936E-02
DAV: 5 -0.207399858536E+03 0.81207E-05 -0.87606E-04 920 0.104E-01 0.539E-02
DAV: 6 -0.207399875246E+03 -0.16710E-04 -0.55685E-04 928 0.880E-02 0.245E-02
DAV: 7 -0.207399876664E+03 -0.14178E-05 -0.98689E-05 840 0.324E-02
17 F= -.20739988E+03 E0= -.20740063E+03 d E =-.552047E-01
trial-energy change: -0.055205 1 .order -0.054829 -0.078351 -0.031308
step: 0.5727(harm= 0.5896) dis= 0.03556 next Energy= -207.409634 (dE=-0.650E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207402609899E+03 -0.27347E-02 -0.26739E+00 736 0.532E+00 0.390E-01
DAV: 2 -0.207410774458E+03 -0.81646E-02 -0.91837E-02 800 0.830E-01 0.238E-01
DAV: 3 -0.207410176849E+03 0.59761E-03 -0.23674E-03 920 0.172E-01 0.150E-01
DAV: 4 -0.207409971882E+03 0.20497E-03 -0.14827E-03 832 0.142E-01 0.564E-02
DAV: 5 -0.207409976295E+03 -0.44132E-05 -0.34591E-04 920 0.633E-02 0.320E-02
DAV: 6 -0.207409983371E+03 -0.70761E-05 -0.20139E-04 928 0.521E-02 0.156E-02
DAV: 7 -0.207409984971E+03 -0.15999E-05 -0.30726E-05 656 0.190E-02
18 F= -.20740998E+03 E0= -.20741075E+03 d E =-.653130E-01
curvature: -0.63 expect dE=-0.106E+00 dE for cont linesearch -0.969E-05
trial: gam= 0.74328 g(F)= 0.169E+00 g(S)= 0.000E+00 ort = 0.270E-02 (trialstep = 0.398E+00)
search vector abs. value= 0.434E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207425867503E+03 -0.15884E-01 -0.74098E+00 736 0.912E+00 0.700E-01
DAV: 2 -0.207447247226E+03 -0.21380E-01 -0.24905E-01 840 0.142E+00 0.363E-01
DAV: 3 -0.207446034310E+03 0.12129E-02 -0.82525E-03 920 0.324E-01 0.224E-01
DAV: 4 -0.207445668775E+03 0.36554E-03 -0.24376E-03 880 0.184E-01 0.921E-02
DAV: 5 -0.207445708018E+03 -0.39243E-04 -0.86265E-04 904 0.100E-01 0.403E-02
DAV: 6 -0.207445722435E+03 -0.14417E-04 -0.32466E-04 912 0.629E-02 0.249E-02
DAV: 7 -0.207445725863E+03 -0.34276E-05 -0.43289E-05 760 0.203E-02
19 F= -.20744573E+03 E0= -.20744649E+03 d E =-.357409E-01
trial-energy change: -0.035741 1 .order -0.036238 -0.067836 -0.004640
step: 0.4285(harm= 0.4270) dis= 0.01631 next Energy= -207.445905 (dE=-0.359E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207445790392E+03 -0.67956E-04 -0.44677E-02 744 0.709E-01 0.570E-02
DAV: 2 -0.207445928661E+03 -0.13827E-03 -0.15389E-03 848 0.111E-01 0.274E-02
DAV: 3 -0.207445923252E+03 0.54087E-05 -0.46799E-05 888 0.256E-02
20 F= -.20744592E+03 E0= -.20744668E+03 d E =-.359383E-01
curvature: -0.54 expect dE=-0.702E-01 dE for cont linesearch -0.711E-07
trial: gam= 0.78865 g(F)= 0.130E+00 g(S)= 0.000E+00 ort = 0.239E-03 (trialstep = 0.404E+00)
search vector abs. value= 0.400E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207467391328E+03 -0.21463E-01 -0.58373E+00 736 0.801E+00 0.588E-01
DAV: 2 -0.207483149863E+03 -0.15759E-01 -0.18389E-01 824 0.123E+00 0.313E-01
DAV: 3 -0.207482496707E+03 0.65316E-03 -0.51237E-03 944 0.243E-01 0.193E-01
DAV: 4 -0.207482255060E+03 0.24165E-03 -0.16449E-03 984 0.175E-01 0.731E-02
DAV: 5 -0.207482340023E+03 -0.84963E-04 -0.83855E-04 864 0.880E-02 0.463E-02
DAV: 6 -0.207482334203E+03 0.58196E-05 -0.28603E-04 960 0.688E-02 0.214E-02
DAV: 7 -0.207482343966E+03 -0.97630E-05 -0.63380E-05 800 0.252E-02
21 F= -.20748234E+03 E0= -.20748308E+03 d E =-.364207E-01
trial-energy change: -0.036421 1 .order -0.036253 -0.052460 -0.020046
step: 0.6420(harm= 0.6537) dis= 0.02307 next Energy= -207.488286 (dE=-0.424E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207483392517E+03 -0.10583E-02 -0.20273E+00 736 0.473E+00 0.347E-01
DAV: 2 -0.207488916218E+03 -0.55237E-02 -0.64335E-02 824 0.734E-01 0.184E-01
DAV: 3 -0.207488677668E+03 0.23855E-03 -0.18161E-03 952 0.147E-01 0.113E-01
DAV: 4 -0.207488595760E+03 0.81908E-04 -0.57634E-04 936 0.102E-01 0.423E-02
DAV: 5 -0.207488628289E+03 -0.32529E-04 -0.29028E-04 872 0.534E-02 0.268E-02
DAV: 6 -0.207488630424E+03 -0.21348E-05 -0.89107E-05 872 0.393E-02
22 F= -.20748863E+03 E0= -.20748936E+03 d E =-.427072E-01
curvature: -1.00 expect dE=-0.837E-01 dE for cont linesearch -0.296E-04
trial: gam= 0.56708 g(F)= 0.833E-01 g(S)= 0.000E+00 ort = 0.343E-02 (trialstep = 0.452E+00)
search vector abs. value= 0.216E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207494995759E+03 -0.63675E-02 -0.42531E+00 736 0.710E+00 0.538E-01
DAV: 2 -0.207509392840E+03 -0.14397E-01 -0.16602E-01 840 0.120E+00 0.302E-01
DAV: 3 -0.207508599503E+03 0.79334E-03 -0.70613E-03 936 0.292E-01 0.188E-01
DAV: 4 -0.207508362976E+03 0.23653E-03 -0.13471E-03 912 0.149E-01 0.891E-02
DAV: 5 -0.207508426881E+03 -0.63905E-04 -0.84429E-04 824 0.963E-02 0.469E-02
DAV: 6 -0.207508412453E+03 0.14428E-04 -0.33788E-04 968 0.703E-02 0.236E-02
DAV: 7 -0.207508421288E+03 -0.88353E-05 -0.10947E-04 768 0.305E-02 0.155E-02
DAV: 8 -0.207508418968E+03 0.23205E-05 -0.50346E-06 416 0.112E-02
23 F= -.20750842E+03 E0= -.20750915E+03 d E =-.197885E-01
trial-energy change: -0.019789 1 .order -0.019444 -0.038507 -0.000380
step: 0.4558(harm= 0.4560) dis= 0.01358 next Energy= -207.508421 (dE=-0.198E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207508420899E+03 0.38926E-06 -0.41452E-04 768 0.708E-02 0.675E-03
DAV: 2 -0.207508422674E+03 -0.17750E-05 -0.19953E-05 544 0.137E-02
24 F= -.20750842E+03 E0= -.20750915E+03 d E =-.197923E-01
curvature: -0.58 expect dE=-0.472E-01 dE for cont linesearch -0.422E-06
trial: gam= 0.99473 g(F)= 0.821E-01 g(S)= 0.000E+00 ort = 0.398E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.296E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207523588534E+03 -0.15168E-01 -0.18155E+00 736 0.453E+00 0.361E-01
DAV: 2 -0.207529379731E+03 -0.57912E-02 -0.65073E-02 824 0.742E-01 0.213E-01
DAV: 3 -0.207528895138E+03 0.48459E-03 -0.14496E-03 960 0.150E-01 0.133E-01
DAV: 4 -0.207528817899E+03 0.77239E-04 -0.19055E-03 864 0.159E-01 0.510E-02
DAV: 5 -0.207528797107E+03 0.20793E-04 -0.35405E-04 872 0.750E-02 0.312E-02
DAV: 6 -0.207528809818E+03 -0.12712E-04 -0.24957E-04 872 0.535E-02 0.153E-02
DAV: 7 -0.207528807372E+03 0.24466E-05 -0.19403E-05 624 0.195E-02
25 F= -.20752881E+03 E0= -.20752953E+03 d E =-.203847E-01
trial-energy change: -0.020385 1 .order -0.020384 -0.027164 -0.013605
step: 0.6599(harm= 0.6599) dis= 0.02619 next Energy= -207.535633 (dE=-0.272E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207530727439E+03 -0.19176E-02 -0.18320E+00 736 0.454E+00 0.367E-01
DAV: 2 -0.207536449415E+03 -0.57220E-02 -0.64452E-02 824 0.738E-01 0.209E-01
DAV: 3 -0.207536002717E+03 0.44670E-03 -0.14437E-03 968 0.144E-01 0.130E-01
DAV: 4 -0.207535909286E+03 0.93431E-04 -0.15451E-03 864 0.143E-01 0.453E-02
DAV: 5 -0.207535903437E+03 0.58491E-05 -0.31704E-04 888 0.685E-02 0.274E-02
DAV: 6 -0.207535915147E+03 -0.11711E-04 -0.16541E-04 872 0.435E-02 0.132E-02
DAV: 7 -0.207535914810E+03 0.33761E-06 -0.11121E-05 488 0.156E-02
26 F= -.20753591E+03 E0= -.20753664E+03 d E =-.274921E-01
curvature: -1.19 expect dE=-0.101E+00 dE for cont linesearch -0.102E-04
trial: gam= 1.01302 g(F)= 0.850E-01 g(S)= 0.000E+00 ort = 0.160E-02 (trialstep = 0.299E+00)
search vector abs. value= 0.392E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207549222386E+03 -0.13307E-01 -0.19630E+00 736 0.472E+00 0.377E-01
DAV: 2 -0.207555506149E+03 -0.62838E-02 -0.71711E-02 840 0.799E-01 0.200E-01
DAV: 3 -0.207555342072E+03 0.16408E-03 -0.21479E-03 944 0.162E-01 0.128E-01
DAV: 4 -0.207555284505E+03 0.57567E-04 -0.62252E-04 952 0.112E-01 0.483E-02
DAV: 5 -0.207555326809E+03 -0.42303E-04 -0.32428E-04 848 0.557E-02 0.306E-02
DAV: 6 -0.207555319710E+03 0.70991E-05 -0.88368E-05 864 0.392E-02
27 F= -.20755532E+03 E0= -.20755604E+03 d E =-.194049E-01
trial-energy change: -0.019405 1 .order -0.019505 -0.025874 -0.013137
step: 0.6418(harm= 0.6069) dis= 0.02444 next Energy= -207.562710 (dE=-0.268E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207553527299E+03 0.17995E-02 -0.25815E+00 736 0.542E+00 0.433E-01
DAV: 2 -0.207561913101E+03 -0.83858E-02 -0.94969E-02 840 0.917E-01 0.228E-01
DAV: 3 -0.207561685773E+03 0.22733E-03 -0.24973E-03 952 0.177E-01 0.146E-01
DAV: 4 -0.207561620303E+03 0.65471E-04 -0.91036E-04 912 0.132E-01 0.503E-02
DAV: 5 -0.207561667267E+03 -0.46965E-04 -0.40171E-04 840 0.629E-02 0.340E-02
DAV: 6 -0.207561661674E+03 0.55939E-05 -0.12247E-04 904 0.445E-02 0.160E-02
DAV: 7 -0.207561665501E+03 -0.38273E-05 -0.27545E-05 680 0.168E-02
28 F= -.20756167E+03 E0= -.20756238E+03 d E =-.257507E-01
curvature: -1.36 expect dE=-0.130E+00 dE for cont linesearch -0.128E-03
trial: gam= 1.21411 g(F)= 0.958E-01 g(S)= 0.000E+00 ort =-0.609E-02 (trialstep = 0.219E+00)
search vector abs. value= 0.659E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207568565694E+03 -0.69040E-02 -0.24777E+00 736 0.534E+00 0.392E-01
DAV: 2 -0.207576755979E+03 -0.81903E-02 -0.92123E-02 824 0.898E-01 0.214E-01
DAV: 3 -0.207576461740E+03 0.29424E-03 -0.26566E-03 928 0.178E-01 0.137E-01
DAV: 4 -0.207576367384E+03 0.94357E-04 -0.68011E-04 928 0.114E-01 0.559E-02
DAV: 5 -0.207576427145E+03 -0.59762E-04 -0.45407E-04 840 0.647E-02 0.339E-02
DAV: 6 -0.207576416308E+03 0.10837E-04 -0.15048E-04 920 0.511E-02 0.157E-02
DAV: 7 -0.207576422429E+03 -0.61206E-05 -0.51191E-05 712 0.210E-02
29 F= -.20757642E+03 E0= -.20757713E+03 d E =-.147569E-01
trial-energy change: -0.014757 1 .order -0.014723 -0.019320 -0.010126
step: 0.4594(harm= 0.4594) dis= 0.02180 next Energy= -207.581965 (dE=-0.203E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207572652295E+03 0.37640E-02 -0.30022E+00 736 0.589E+00 0.432E-01
DAV: 2 -0.207582621475E+03 -0.99692E-02 -0.11178E-01 824 0.990E-01 0.236E-01
DAV: 3 -0.207582263714E+03 0.35776E-03 -0.31600E-03 936 0.196E-01 0.150E-01
DAV: 4 -0.207582147009E+03 0.11671E-03 -0.81963E-04 928 0.124E-01 0.606E-02
DAV: 5 -0.207582216894E+03 -0.69885E-04 -0.53011E-04 840 0.701E-02 0.361E-02
DAV: 6 -0.207582205936E+03 0.10958E-04 -0.17272E-04 928 0.545E-02 0.171E-02
DAV: 7 -0.207582212784E+03 -0.68480E-05 -0.56221E-05 720 0.220E-02
30 F= -.20758221E+03 E0= -.20758291E+03 d E =-.205473E-01
curvature: -1.71 expect dE=-0.120E+00 dE for cont linesearch -0.956E-05
trial: gam= 0.54062 g(F)= 0.700E-01 g(S)= 0.000E+00 ort = 0.192E-02 (trialstep = 0.267E+00)
search vector abs. value= 0.265E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207592557770E+03 -0.10352E-01 -0.13445E+00 736 0.402E+00 0.331E-01
DAV: 2 -0.207597021211E+03 -0.44634E-02 -0.50321E-02 824 0.669E-01 0.172E-01
DAV: 3 -0.207596717119E+03 0.30409E-03 -0.13840E-03 928 0.140E-01 0.107E-01
DAV: 4 -0.207596664065E+03 0.53054E-04 -0.73356E-04 872 0.971E-02 0.376E-02
DAV: 5 -0.207596677451E+03 -0.13386E-04 -0.19495E-04 896 0.499E-02 0.188E-02
DAV: 6 -0.207596683515E+03 -0.60644E-05 -0.59671E-05 824 0.282E-02
31 F= -.20759668E+03 E0= -.20759738E+03 d E =-.144707E-01
trial-energy change: -0.014471 1 .order -0.014373 -0.018955 -0.009791
step: 0.5202(harm= 0.5518) dis= 0.01936 next Energy= -207.601419 (dE=-0.192E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207598075561E+03 -0.13981E-02 -0.12153E+00 736 0.382E+00 0.316E-01
DAV: 2 -0.207602138067E+03 -0.40625E-02 -0.45796E-02 824 0.636E-01 0.164E-01
DAV: 3 -0.207601852599E+03 0.28547E-03 -0.12233E-03 928 0.133E-01 0.101E-01
DAV: 4 -0.207601802928E+03 0.49671E-04 -0.70780E-04 864 0.949E-02 0.357E-02
DAV: 5 -0.207601813678E+03 -0.10750E-04 -0.17845E-04 888 0.482E-02 0.182E-02
DAV: 6 -0.207601819941E+03 -0.62625E-05 -0.56237E-05 800 0.272E-02
32 F= -.20760182E+03 E0= -.20760252E+03 d E =-.196072E-01
curvature: -1.02 expect dE=-0.635E-01 dE for cont linesearch -0.355E-04
trial: gam= 0.90265 g(F)= 0.625E-01 g(S)= 0.000E+00 ort = 0.304E-02 (trialstep = 0.296E+00)
search vector abs. value= 0.284E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207613662546E+03 -0.11849E-01 -0.11245E+00 736 0.365E+00 0.294E-01
DAV: 2 -0.207617224734E+03 -0.35622E-02 -0.39980E-02 848 0.602E-01 0.178E-01
DAV: 3 -0.207616980649E+03 0.24409E-03 -0.14710E-03 928 0.145E-01 0.106E-01
DAV: 4 -0.207616967828E+03 0.12821E-04 -0.59390E-04 824 0.861E-02 0.421E-02
DAV: 5 -0.207616981920E+03 -0.14092E-04 -0.15356E-04 952 0.478E-02 0.169E-02
DAV: 6 -0.207616986987E+03 -0.50673E-05 -0.42885E-05 744 0.230E-02
33 F= -.20761699E+03 E0= -.20761768E+03 d E =-.151670E-01
trial-energy change: -0.015167 1 .order -0.015140 -0.019328 -0.010952
step: 0.6837(harm= 0.6837) dis= 0.02030 next Energy= -207.624121 (dE=-0.223E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207618348878E+03 -0.13670E-02 -0.19237E+00 736 0.477E+00 0.384E-01
DAV: 2 -0.207624505717E+03 -0.61568E-02 -0.68756E-02 848 0.787E-01 0.232E-01
DAV: 3 -0.207624082370E+03 0.42335E-03 -0.23622E-03 928 0.186E-01 0.138E-01
DAV: 4 -0.207624062476E+03 0.19894E-04 -0.10777E-03 824 0.115E-01 0.531E-02
DAV: 5 -0.207624084478E+03 -0.22002E-04 -0.27067E-04 960 0.634E-02 0.217E-02
DAV: 6 -0.207624092652E+03 -0.81734E-05 -0.66694E-05 816 0.286E-02
34 F= -.20762409E+03 E0= -.20762479E+03 d E =-.222727E-01
curvature: -1.49 expect dE=-0.106E+00 dE for cont linesearch -0.792E-06
trial: gam= 1.21700 g(F)= 0.713E-01 g(S)= 0.000E+00 ort =-0.389E-03 (trialstep = 0.216E+00)
search vector abs. value= 0.491E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207631317371E+03 -0.72329E-02 -0.17360E+00 736 0.449E+00 0.341E-01
DAV: 2 -0.207637083115E+03 -0.57657E-02 -0.64733E-02 816 0.754E-01 0.179E-01
DAV: 3 -0.207636895431E+03 0.18768E-03 -0.15750E-03 912 0.139E-01 0.115E-01
DAV: 4 -0.207636858370E+03 0.37060E-04 -0.58802E-04 872 0.102E-01 0.384E-02
DAV: 5 -0.207636906399E+03 -0.48028E-04 -0.31808E-04 832 0.524E-02 0.278E-02
DAV: 6 -0.207636901819E+03 0.45795E-05 -0.81400E-05 824 0.359E-02
35 F= -.20763690E+03 E0= -.20763760E+03 d E =-.128092E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.012809 1 .order -0.012872 -0.015314 -0.010431
step: 0.8646(harm= 0.6779) dis= 0.03598 next Energy= -207.651366 (dE=-0.273E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207595340850E+03 0.41566E-01 -0.15552E+01 736 0.135E+01 0.102E+00
DAV: 2 -0.207648092922E+03 -0.52752E-01 -0.59382E-01 824 0.226E+00 0.542E-01
DAV: 3 -0.207646079106E+03 0.20138E-02 -0.13920E-02 920 0.419E-01 0.352E-01
DAV: 4 -0.207645637330E+03 0.44178E-03 -0.69309E-03 864 0.336E-01 0.121E-01
DAV: 5 -0.207645999171E+03 -0.36184E-03 -0.29767E-03 840 0.161E-01 0.888E-02
DAV: 6 -0.207645953180E+03 0.45990E-04 -0.79260E-04 960 0.106E-01 0.412E-02
DAV: 7 -0.207645967091E+03 -0.13911E-04 -0.17124E-04 792 0.405E-02 0.200E-02
DAV: 8 -0.207645976973E+03 -0.98818E-05 -0.45111E-05 744 0.247E-02
36 F= -.20764598E+03 E0= -.20764666E+03 d E =-.218843E-01
curvature: -1.96 expect dE=-0.262E+00 dE for cont linesearch -0.135E-02
ZBRENT: interpolating
opt : 0.6858 next Energy= -207.647619 (dE=-0.235E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207643968657E+03 0.19984E-02 -0.11856E+00 736 0.372E+00 0.278E-01
DAV: 2 -0.207647922498E+03 -0.39538E-02 -0.44044E-02 820 0.624E-01 0.149E-01
DAV: 3 -0.207647785153E+03 0.13735E-03 -0.99188E-04 928 0.110E-01 0.957E-02
DAV: 4 -0.207647764935E+03 0.20218E-04 -0.39708E-04 836 0.842E-02 0.293E-02
DAV: 5 -0.207647796096E+03 -0.31161E-04 -0.21548E-04 840 0.431E-02 0.215E-02
DAV: 6 -0.207647792930E+03 0.31661E-05 -0.61616E-05 800 0.317E-02
37 F= -.20764779E+03 E0= -.20764848E+03 d E =-.237003E-01
curvature: -2.39 expect dE=-0.200E+00 dE for cont linesearch -0.113E-04
trial: gam= 1.12775 g(F)= 0.838E-01 g(S)= 0.000E+00 ort =-0.152E-02 (trialstep = 0.216E+00)
search vector abs. value= 0.704E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207655195414E+03 -0.73993E-02 -0.21291E+00 736 0.501E+00 0.380E-01
DAV: 2 -0.207661956045E+03 -0.67606E-02 -0.75511E-02 812 0.820E-01 0.210E-01
DAV: 3 -0.207661677699E+03 0.27835E-03 -0.16159E-03 936 0.154E-01 0.131E-01
DAV: 4 -0.207661681610E+03 -0.39111E-05 -0.10334E-03 864 0.124E-01 0.436E-02
DAV: 5 -0.207661709598E+03 -0.27988E-04 -0.31091E-04 856 0.614E-02 0.264E-02
DAV: 6 -0.207661714765E+03 -0.51672E-05 -0.12443E-04 856 0.393E-02 0.137E-02
DAV: 7 -0.207661713866E+03 0.89973E-06 -0.10237E-05 504 0.141E-02
38 F= -.20766171E+03 E0= -.20766240E+03 d E =-.139209E-01
trial-energy change: -0.013921 1 .order -0.013793 -0.017726 -0.009861
step: 0.4418(harm= 0.4868) dis= 0.02479 next Energy= -207.667015 (dE=-0.192E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207660434551E+03 0.12802E-02 -0.23238E+00 736 0.524E+00 0.399E-01
DAV: 2 -0.207667929832E+03 -0.74953E-02 -0.83576E-02 816 0.860E-01 0.221E-01
DAV: 3 -0.207667598171E+03 0.33166E-03 -0.18135E-03 952 0.166E-01 0.137E-01
DAV: 4 -0.207667616371E+03 -0.18200E-04 -0.12337E-03 856 0.134E-01 0.480E-02
DAV: 5 -0.207667644251E+03 -0.27879E-04 -0.34368E-04 856 0.662E-02 0.271E-02
DAV: 6 -0.207667654305E+03 -0.10054E-04 -0.12574E-04 848 0.383E-02 0.137E-02
DAV: 7 -0.207667654811E+03 -0.50658E-06 -0.84459E-06 480 0.126E-02
39 F= -.20766765E+03 E0= -.20766834E+03 d E =-.198619E-01
curvature: -2.03 expect dE=-0.973E-01 dE for cont linesearch -0.116E-03
trial: gam= 0.48342 g(F)= 0.479E-01 g(S)= 0.000E+00 ort = 0.633E-02 (trialstep = 0.261E+00)
search vector abs. value= 0.219E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207677407694E+03 -0.97534E-02 -0.67611E-01 736 0.284E+00 0.230E-01
DAV: 2 -0.207679539585E+03 -0.21319E-02 -0.23906E-02 836 0.471E-01 0.136E-01
DAV: 3 -0.207679407673E+03 0.13191E-03 -0.56780E-04 936 0.948E-02 0.848E-02
DAV: 4 -0.207679443233E+03 -0.35560E-04 -0.72894E-04 812 0.920E-02 0.337E-02
DAV: 5 -0.207679435958E+03 0.72754E-05 -0.11962E-04 856 0.452E-02 0.186E-02
DAV: 6 -0.207679443347E+03 -0.73892E-05 -0.80137E-05 828 0.295E-02
40 F= -.20767944E+03 E0= -.20768013E+03 d E =-.117885E-01
trial-energy change: -0.011789 1 .order -0.011739 -0.013313 -0.010165
step: 0.8991(harm= 1.1046) dis= 0.02999 next Energy= -207.692574 (dE=-0.249E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207682156571E+03 -0.27206E-02 -0.40262E+00 736 0.692E+00 0.560E-01
DAV: 2 -0.207694908330E+03 -0.12752E-01 -0.14189E-01 836 0.114E+00 0.337E-01
DAV: 3 -0.207694014586E+03 0.89374E-03 -0.33599E-03 928 0.232E-01 0.209E-01
DAV: 4 -0.207694194623E+03 -0.18004E-03 -0.44325E-03 812 0.224E-01 0.828E-02
DAV: 5 -0.207694138124E+03 0.56499E-04 -0.73511E-04 936 0.115E-01 0.419E-02
DAV: 6 -0.207694182632E+03 -0.44508E-04 -0.43375E-04 820 0.655E-02 0.201E-02
DAV: 7 -0.207694183164E+03 -0.53235E-06 -0.21286E-05 632 0.193E-02
41 F= -.20769418E+03 E0= -.20769487E+03 d E =-.265284E-01
curvature: -2.23 expect dE=-0.136E+00 dE for cont linesearch -0.521E-03
trial: gam= 1.24128 g(F)= 0.610E-01 g(S)= 0.000E+00 ort = 0.715E-02 (trialstep = 0.205E+00)
search vector abs. value= 0.416E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207701344803E+03 -0.71622E-02 -0.14100E+00 736 0.410E+00 0.319E-01
DAV: 2 -0.207706246853E+03 -0.49020E-02 -0.55998E-02 804 0.704E-01 0.167E-01
DAV: 3 -0.207706090556E+03 0.15630E-03 -0.16305E-03 904 0.138E-01 0.109E-01
DAV: 4 -0.207706050534E+03 0.40021E-04 -0.58938E-04 864 0.996E-02 0.410E-02
DAV: 5 -0.207706094865E+03 -0.44331E-04 -0.30101E-04 848 0.520E-02 0.290E-02
DAV: 6 -0.207706089712E+03 0.51530E-05 -0.92657E-05 848 0.380E-02
42 F= -.20770609E+03 E0= -.20770678E+03 d E =-.119065E-01
trial-energy change: -0.011907 1 .order -0.011932 -0.014292 -0.009572
step: 0.6192(harm= 0.6192) dis= 0.02912 next Energy= -207.715820 (dE=-0.216E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207695879054E+03 0.10216E-01 -0.57767E+00 736 0.830E+00 0.640E-01
DAV: 2 -0.207716252194E+03 -0.20373E-01 -0.23007E-01 804 0.142E+00 0.339E-01
DAV: 3 -0.207715500513E+03 0.75168E-03 -0.56330E-03 904 0.262E-01 0.223E-01
DAV: 4 -0.207715316433E+03 0.18408E-03 -0.31069E-03 840 0.219E-01 0.760E-02
DAV: 5 -0.207715450113E+03 -0.13368E-03 -0.12566E-03 848 0.107E-01 0.585E-02
DAV: 6 -0.207715429181E+03 0.20932E-04 -0.35974E-04 952 0.713E-02 0.268E-02
DAV: 7 -0.207715437043E+03 -0.78620E-05 -0.85605E-05 796 0.279E-02
43 F= -.20771544E+03 E0= -.20771613E+03 d E =-.212539E-01
curvature: -1.84 expect dE=-0.139E+00 dE for cont linesearch -0.603E-05
trial: gam= 1.49307 g(F)= 0.756E-01 g(S)= 0.000E+00 ort =-0.117E-02 (trialstep = 0.120E+00)
search vector abs. value= 0.999E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207720638085E+03 -0.52089E-02 -0.97943E-01 736 0.341E+00 0.257E-01
DAV: 2 -0.207723554231E+03 -0.29161E-02 -0.32272E-02 828 0.536E-01 0.131E-01
DAV: 3 -0.207723482093E+03 0.72139E-04 -0.49352E-04 944 0.815E-02 0.825E-02
DAV: 4 -0.207723506155E+03 -0.24062E-04 -0.42253E-04 872 0.835E-02 0.181E-02
DAV: 5 -0.207723523933E+03 -0.17778E-04 -0.16844E-04 832 0.394E-02 0.201E-02
DAV: 6 -0.207723522917E+03 0.10165E-05 -0.37107E-05 736 0.235E-02
44 F= -.20772352E+03 E0= -.20772422E+03 d E =-.808587E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.008086 1 .order -0.008127 -0.008841 -0.007413
step: 0.4785(harm= 0.7409) dis= 0.03862 next Energy= -207.742815 (dE=-0.274E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207712454005E+03 0.11070E-01 -0.87754E+00 736 0.102E+01 0.770E-01
DAV: 2 -0.207738407600E+03 -0.25954E-01 -0.28823E-01 828 0.159E+00 0.392E-01
DAV: 3 -0.207737609547E+03 0.79805E-03 -0.43748E-03 936 0.245E-01 0.247E-01
DAV: 4 -0.207737719647E+03 -0.11010E-03 -0.42083E-03 896 0.265E-01 0.613E-02
DAV: 5 -0.207737846254E+03 -0.12661E-03 -0.16042E-03 812 0.122E-01 0.651E-02
DAV: 6 -0.207737814661E+03 0.31593E-04 -0.35083E-04 904 0.693E-02 0.292E-02
DAV: 7 -0.207737821422E+03 -0.67613E-05 -0.62078E-05 728 0.251E-02
45 F= -.20773782E+03 E0= -.20773852E+03 d E =-.223844E-01
curvature: -4.11 expect dE=-0.281E+00 dE for cont linesearch -0.148E-02
ZBRENT: extrapolating
opt : 0.6367 next Energy= -207.739322 (dE=-0.239E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207734434069E+03 0.33806E-02 -0.17075E+00 736 0.450E+00 0.338E-01
DAV: 2 -0.207739411821E+03 -0.49778E-02 -0.55378E-02 820 0.702E-01 0.173E-01
DAV: 3 -0.207739260530E+03 0.15129E-03 -0.86050E-04 936 0.109E-01 0.109E-01
DAV: 4 -0.207739292064E+03 -0.31534E-04 -0.82165E-04 888 0.115E-01 0.271E-02
DAV: 5 -0.207739318591E+03 -0.26528E-04 -0.30123E-04 820 0.538E-02 0.285E-02
DAV: 6 -0.207739315508E+03 0.30839E-05 -0.89765E-05 848 0.357E-02
46 F= -.20773932E+03 E0= -.20774001E+03 d E =-.238785E-01
curvature: -4.17 expect dE=-0.394E+00 dE for cont linesearch -0.632E-05
trial: gam= 0.88061 g(F)= 0.946E-01 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.223E+00)
search vector abs. value= 0.871E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207748703215E+03 -0.93846E-02 -0.28167E+00 736 0.584E+00 0.430E-01
DAV: 2 -0.207756897970E+03 -0.81948E-02 -0.91322E-02 832 0.931E-01 0.235E-01
DAV: 3 -0.207756563526E+03 0.33444E-03 -0.18713E-03 960 0.177E-01 0.149E-01
DAV: 4 -0.207756620125E+03 -0.56599E-04 -0.16475E-03 856 0.151E-01 0.493E-02
DAV: 5 -0.207756643986E+03 -0.23860E-04 -0.40345E-04 872 0.735E-02 0.326E-02
DAV: 6 -0.207756653236E+03 -0.92501E-05 -0.18632E-04 872 0.488E-02 0.157E-02
DAV: 7 -0.207756653787E+03 -0.55129E-06 -0.19175E-05 624 0.155E-02
47 F= -.20775665E+03 E0= -.20775735E+03 d E =-.173383E-01
trial-energy change: -0.017338 1 .order -0.017454 -0.021352 -0.013556
step: 0.7908(harm= 0.6109) dis= 0.06176 next Energy= -207.771993 (dE=-0.327E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207716080061E+03 0.40573E-01 -0.18261E+01 736 0.148E+01 0.109E+00
DAV: 2 -0.207768987955E+03 -0.52908E-01 -0.58826E-01 820 0.235E+00 0.603E-01
DAV: 3 -0.207766414305E+03 0.25737E-02 -0.11315E-02 960 0.444E-01 0.382E-01
DAV: 4 -0.207766638474E+03 -0.22417E-03 -0.11588E-02 856 0.394E-01 0.130E-01
DAV: 5 -0.207766699294E+03 -0.60820E-04 -0.28345E-03 880 0.197E-01 0.771E-02
DAV: 6 -0.207766778546E+03 -0.79252E-04 -0.98088E-04 840 0.104E-01 0.365E-02
DAV: 7 -0.207766777811E+03 0.73424E-06 -0.63492E-05 824 0.323E-02
48 F= -.20776678E+03 E0= -.20776747E+03 d E =-.274623E-01
curvature: -2.18 expect dE=-0.435E+00 dE for cont linesearch -0.182E-02
ZBRENT: interpolating
opt : 0.6162 next Energy= -207.769135 (dE=-0.298E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207764283139E+03 0.24954E-02 -0.17194E+00 736 0.453E+00 0.330E-01
DAV: 2 -0.207769191615E+03 -0.49085E-02 -0.54554E-02 820 0.711E-01 0.186E-01
DAV: 3 -0.207768954194E+03 0.23742E-03 -0.10371E-03 944 0.135E-01 0.119E-01
DAV: 4 -0.207769012999E+03 -0.58805E-04 -0.13965E-03 844 0.133E-01 0.430E-02
DAV: 5 -0.207769015155E+03 -0.21554E-05 -0.28704E-04 856 0.622E-02 0.312E-02
DAV: 6 -0.207769023103E+03 -0.79482E-05 -0.25655E-04 868 0.562E-02 0.166E-02
DAV: 7 -0.207769020549E+03 0.25541E-05 -0.26702E-05 616 0.202E-02
49 F= -.20776902E+03 E0= -.20776971E+03 d E =-.297050E-01
curvature: -2.82 expect dE=-0.324E+00 dE for cont linesearch -0.377E-05
trial: gam= 1.17679 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.108E-02 (trialstep = 0.198E+00)
search vector abs. value= 0.132E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207776795311E+03 -0.77722E-02 -0.42292E+00 736 0.688E+00 0.499E-01
DAV: 2 -0.207789008465E+03 -0.12213E-01 -0.13806E-01 820 0.109E+00 0.279E-01
DAV: 3 -0.207788450665E+03 0.55780E-03 -0.27269E-03 928 0.177E-01 0.182E-01
DAV: 4 -0.207788376324E+03 0.74341E-04 -0.25302E-03 832 0.187E-01 0.560E-02
DAV: 5 -0.207788435714E+03 -0.59390E-04 -0.80998E-04 864 0.881E-02 0.472E-02
DAV: 6 -0.207788423619E+03 0.12095E-04 -0.25842E-04 920 0.612E-02 0.210E-02
DAV: 7 -0.207788426470E+03 -0.28511E-05 -0.54302E-05 716 0.237E-02
50 F= -.20778843E+03 E0= -.20778912E+03 d E =-.194059E-01
trial-energy change: -0.019406 1 .order -0.019405 -0.023099 -0.015710
step: 0.6205(harm= 0.6205) dis= 0.05855 next Energy= -207.805126 (dE=-0.361E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207751819270E+03 0.36604E-01 -0.19137E+01 736 0.146E+01 0.106E+00
DAV: 2 -0.207808168766E+03 -0.56349E-01 -0.63193E-01 820 0.230E+00 0.598E-01
DAV: 3 -0.207805212239E+03 0.29565E-02 -0.11078E-02 952 0.372E-01 0.389E-01
DAV: 4 -0.207804905114E+03 0.30712E-03 -0.13486E-02 832 0.414E-01 0.122E-01
DAV: 5 -0.207805029787E+03 -0.12467E-03 -0.37143E-03 848 0.192E-01 0.959E-02
DAV: 6 -0.207805003643E+03 0.26144E-04 -0.10127E-03 848 0.110E-01 0.389E-02
DAV: 7 -0.207805016524E+03 -0.12881E-04 -0.12273E-04 828 0.380E-02 0.194E-02
DAV: 8 -0.207805038302E+03 -0.21778E-04 -0.52167E-05 772 0.257E-02 0.670E-03
DAV: 9 -0.207805045913E+03 -0.76109E-05 -0.90745E-06 520 0.107E-02
51 F= -.20780505E+03 E0= -.20780573E+03 d E =-.360254E-01
curvature: -3.53 expect dE=-0.369E+00 dE for cont linesearch -0.681E-07
trial: gam= 0.95795 g(F)= 0.105E+00 g(S)= 0.000E+00 ort = 0.160E-03 (trialstep = 0.283E+00)
search vector abs. value= 0.132E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207803812423E+03 0.12259E-02 -0.89438E+00 736 0.102E+01 0.721E-01
DAV: 2 -0.207828109859E+03 -0.24297E-01 -0.27218E-01 824 0.159E+00 0.376E-01
DAV: 3 -0.207827131731E+03 0.97813E-03 -0.48534E-03 968 0.264E-01 0.241E-01
DAV: 4 -0.207827043570E+03 0.88161E-04 -0.33861E-03 880 0.239E-01 0.598E-02
DAV: 5 -0.207827213464E+03 -0.16989E-03 -0.14002E-03 840 0.116E-01 0.551E-02
DAV: 6 -0.207827202770E+03 0.10694E-04 -0.31148E-04 928 0.727E-02 0.273E-02
DAV: 7 -0.207827208237E+03 -0.54672E-05 -0.56749E-05 736 0.276E-02
52 F= -.20782721E+03 E0= -.20782789E+03 d E =-.221623E-01
trial-energy change: -0.022162 1 .order -0.022135 -0.029641 -0.014629
step: 0.5586(harm= 0.5586) dis= 0.05495 next Energy= -207.834309 (dE=-0.293E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207812108659E+03 0.15094E-01 -0.85077E+00 736 0.992E+00 0.702E-01
DAV: 2 -0.207834986309E+03 -0.22878E-01 -0.25666E-01 824 0.153E+00 0.365E-01
DAV: 3 -0.207834063376E+03 0.92293E-03 -0.45527E-03 976 0.256E-01 0.234E-01
DAV: 4 -0.207833962728E+03 0.10065E-03 -0.32599E-03 880 0.232E-01 0.573E-02
DAV: 5 -0.207834120200E+03 -0.15747E-03 -0.13120E-03 832 0.112E-01 0.532E-02
DAV: 6 -0.207834112045E+03 0.81550E-05 -0.29409E-04 920 0.704E-02 0.266E-02
DAV: 7 -0.207834117297E+03 -0.52527E-05 -0.51466E-05 724 0.268E-02
53 F= -.20783412E+03 E0= -.20783480E+03 d E =-.290714E-01
curvature: -3.52 expect dE=-0.239E+00 dE for cont linesearch -0.221E-04
trial: gam= 0.65254 g(F)= 0.679E-01 g(S)= 0.000E+00 ort =-0.288E-02 (trialstep = 0.338E+00)
search vector abs. value= 0.626E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207832868159E+03 0.12439E-02 -0.70474E+00 736 0.890E+00 0.615E-01
DAV: 2 -0.207851952586E+03 -0.19084E-01 -0.21103E-01 784 0.134E+00 0.320E-01
DAV: 3 -0.207851183501E+03 0.76909E-03 -0.30541E-03 968 0.209E-01 0.205E-01
DAV: 4 -0.207851062871E+03 0.12063E-03 -0.25077E-03 888 0.200E-01 0.441E-02
DAV: 5 -0.207851181583E+03 -0.11871E-03 -0.10594E-03 840 0.981E-02 0.411E-02
DAV: 6 -0.207851181887E+03 -0.30318E-06 -0.11643E-04 856 0.405E-02 0.214E-02
DAV: 7 -0.207851182949E+03 -0.10619E-05 -0.16556E-05 536 0.160E-02
54 F= -.20785118E+03 E0= -.20785186E+03 d E =-.170657E-01
trial-energy change: -0.017066 1 .order -0.017043 -0.022328 -0.011758
step: 0.7140(harm= 0.7140) dis= 0.04816 next Energy= -207.857699 (dE=-0.236E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207835245181E+03 0.15937E-01 -0.87276E+00 736 0.988E+00 0.682E-01
DAV: 2 -0.207858674963E+03 -0.23430E-01 -0.25917E-01 780 0.148E+00 0.355E-01
DAV: 3 -0.207857712723E+03 0.96224E-03 -0.37091E-03 960 0.231E-01 0.228E-01
DAV: 4 -0.207857523790E+03 0.18893E-03 -0.32462E-03 896 0.227E-01 0.501E-02
DAV: 5 -0.207857660090E+03 -0.13630E-03 -0.13033E-03 832 0.110E-01 0.460E-02
DAV: 6 -0.207857660201E+03 -0.11022E-06 -0.14881E-04 896 0.442E-02 0.241E-02
DAV: 7 -0.207857660471E+03 -0.27017E-06 -0.19125E-05 540 0.175E-02
55 F= -.20785766E+03 E0= -.20785834E+03 d E =-.235432E-01
curvature: -3.38 expect dE=-0.286E+00 dE for cont linesearch -0.419E-05
trial: gam= 1.14417 g(F)= 0.844E-01 g(S)= 0.000E+00 ort =-0.881E-03 (trialstep = 0.287E+00)
search vector abs. value= 0.902E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207853961207E+03 0.36990E-02 -0.81139E+00 736 0.953E+00 0.652E-01
DAV: 2 -0.207876607150E+03 -0.22646E-01 -0.25205E-01 788 0.150E+00 0.346E-01
DAV: 3 -0.207875667453E+03 0.93970E-03 -0.42881E-03 936 0.237E-01 0.228E-01
DAV: 4 -0.207875374305E+03 0.29315E-03 -0.38458E-03 872 0.243E-01 0.661E-02
DAV: 5 -0.207875477883E+03 -0.10358E-03 -0.13503E-03 832 0.116E-01 0.542E-02
DAV: 6 -0.207875470870E+03 0.70133E-05 -0.28362E-04 880 0.604E-02 0.254E-02
DAV: 7 -0.207875473041E+03 -0.21713E-05 -0.37310E-05 652 0.216E-02
56 F= -.20787547E+03 E0= -.20787615E+03 d E =-.178126E-01
trial-energy change: -0.017813 1 .order -0.017847 -0.023927 -0.011767
step: 0.5644(harm= 0.5644) dis= 0.04277 next Energy= -207.881201 (dE=-0.235E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207861442031E+03 0.14029E-01 -0.76055E+00 736 0.925E+00 0.629E-01
DAV: 2 -0.207882463135E+03 -0.21021E-01 -0.23379E-01 788 0.145E+00 0.332E-01
DAV: 3 -0.207881598276E+03 0.86486E-03 -0.37911E-03 936 0.223E-01 0.219E-01
DAV: 4 -0.207881316116E+03 0.28216E-03 -0.37645E-03 872 0.242E-01 0.630E-02
DAV: 5 -0.207881410072E+03 -0.93956E-04 -0.13120E-03 832 0.115E-01 0.541E-02
DAV: 6 -0.207881400784E+03 0.92883E-05 -0.26868E-04 872 0.582E-02 0.251E-02
DAV: 7 -0.207881404080E+03 -0.32961E-05 -0.34687E-05 636 0.206E-02
57 F= -.20788140E+03 E0= -.20788208E+03 d E =-.237436E-01
curvature: -3.05 expect dE=-0.136E+00 dE for cont linesearch -0.603E-05
trial: gam= 0.50028 g(F)= 0.444E-01 g(S)= 0.000E+00 ort = 0.134E-02 (trialstep = 0.342E+00)
search vector abs. value= 0.272E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207881959801E+03 -0.55902E-03 -0.35160E+00 736 0.627E+00 0.418E-01
DAV: 2 -0.207891760200E+03 -0.98004E-02 -0.10852E-01 832 0.968E-01 0.231E-01
DAV: 3 -0.207891268974E+03 0.49123E-03 -0.21979E-03 944 0.180E-01 0.150E-01
DAV: 4 -0.207891120378E+03 0.14860E-03 -0.10398E-03 872 0.123E-01 0.455E-02
DAV: 5 -0.207891180151E+03 -0.59774E-04 -0.46421E-04 872 0.680E-02 0.250E-02
DAV: 6 -0.207891186587E+03 -0.64355E-05 -0.61031E-05 744 0.301E-02
58 F= -.20789119E+03 E0= -.20789187E+03 d E =-.978251E-02
trial-energy change: -0.009783 1 .order -0.009801 -0.015431 -0.004171
step: 0.4691(harm= 0.4691) dis= 0.01942 next Energy= -207.891978 (dE=-0.106E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207890651150E+03 0.52900E-03 -0.48281E-01 736 0.233E+00 0.160E-01
DAV: 2 -0.207892007229E+03 -0.13561E-02 -0.15000E-02 832 0.361E-01 0.835E-02
DAV: 3 -0.207891943686E+03 0.63543E-04 -0.28352E-04 952 0.654E-02 0.535E-02
DAV: 4 -0.207891931866E+03 0.11820E-04 -0.15271E-04 864 0.458E-02 0.154E-02
DAV: 5 -0.207891942092E+03 -0.10226E-04 -0.58868E-05 728 0.245E-02 0.910E-03
DAV: 6 -0.207891944874E+03 -0.27823E-05 -0.69910E-06 416 0.104E-02
59 F= -.20789194E+03 E0= -.20789263E+03 d E =-.105408E-01
curvature: -1.41 expect dE=-0.365E-01 dE for cont linesearch -0.953E-06
trial: gam= 0.64413 g(F)= 0.258E-01 g(S)= 0.000E+00 ort =-0.428E-03 (trialstep = 0.368E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207894077749E+03 -0.21357E-02 -0.21998E+00 736 0.496E+00 0.316E-01
DAV: 2 -0.207899792059E+03 -0.57143E-02 -0.62933E-02 808 0.728E-01 0.167E-01
DAV: 3 -0.207899561909E+03 0.23015E-03 -0.10999E-03 952 0.123E-01 0.109E-01
DAV: 4 -0.207899485429E+03 0.76481E-04 -0.65212E-04 864 0.100E-01 0.336E-02
DAV: 5 -0.207899518614E+03 -0.33186E-04 -0.28083E-04 848 0.500E-02 0.240E-02
DAV: 6 -0.207899520122E+03 -0.15079E-05 -0.88050E-05 768 0.358E-02
60 F= -.20789952E+03 E0= -.20790020E+03 d E =-.757525E-02
trial-energy change: -0.007575 1 .order -0.007628 -0.009391 -0.005865
step: 1.2451(harm= 0.9791) dis= 0.04150 next Energy= -207.905803 (dE=-0.139E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207870437996E+03 0.29081E-01 -0.12543E+01 736 0.118E+01 0.757E-01
DAV: 2 -0.207903377194E+03 -0.32939E-01 -0.36296E-01 808 0.172E+00 0.401E-01
DAV: 3 -0.207902135192E+03 0.12420E-02 -0.63050E-03 920 0.294E-01 0.260E-01
DAV: 4 -0.207901658625E+03 0.47657E-03 -0.33239E-03 872 0.223E-01 0.770E-02
DAV: 5 -0.207901842130E+03 -0.18351E-03 -0.15160E-03 840 0.114E-01 0.499E-02
DAV: 6 -0.207901846911E+03 -0.47806E-05 -0.22209E-04 872 0.547E-02 0.286E-02
DAV: 7 -0.207901847047E+03 -0.13571E-06 -0.25707E-05 576 0.209E-02
61 F= -.20790185E+03 E0= -.20790253E+03 d E =-.990217E-02
curvature: -2.14 expect dE=-0.176E+00 dE for cont linesearch -0.183E-02
ZBRENT: interpolating
opt : 0.8898 next Energy= -207.903776 (dE=-0.118E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207898672678E+03 0.31742E-02 -0.20530E+00 736 0.477E+00 0.304E-01
DAV: 2 -0.207903984422E+03 -0.53117E-02 -0.58370E-02 812 0.697E-01 0.164E-01
DAV: 3 -0.207903748260E+03 0.23616E-03 -0.97105E-04 912 0.121E-01 0.108E-01
DAV: 4 -0.207903706497E+03 0.41763E-04 -0.10110E-03 860 0.117E-01 0.372E-02
DAV: 5 -0.207903724125E+03 -0.17628E-04 -0.27053E-04 824 0.526E-02 0.280E-02
DAV: 6 -0.207903727641E+03 -0.35153E-05 -0.15672E-04 856 0.454E-02 0.134E-02
DAV: 7 -0.207903726515E+03 0.11258E-05 -0.18133E-05 564 0.162E-02
62 F= -.20790373E+03 E0= -.20790441E+03 d E =-.117816E-01
curvature: -2.26 expect dE=-0.885E-01 dE for cont linesearch -0.409E-05
trial: gam= 1.43468 g(F)= 0.392E-01 g(S)= 0.000E+00 ort = 0.500E-03 (trialstep = 0.201E+00)
search vector abs. value= 0.325E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207905853948E+03 -0.21263E-02 -0.17826E+00 736 0.462E+00 0.292E-01
DAV: 2 -0.207910655895E+03 -0.48019E-02 -0.53007E-02 784 0.710E-01 0.148E-01
DAV: 3 -0.207910468043E+03 0.18785E-03 -0.90809E-04 968 0.109E-01 0.987E-02
DAV: 4 -0.207910378609E+03 0.89434E-04 -0.53823E-04 872 0.967E-02 0.270E-02
DAV: 5 -0.207910407978E+03 -0.29370E-04 -0.27489E-04 832 0.516E-02 0.243E-02
DAV: 6 -0.207910404287E+03 0.36913E-05 -0.52927E-05 672 0.281E-02
63 F= -.20791040E+03 E0= -.20791109E+03 d E =-.667777E-02
trial-energy change: -0.006678 1 .order -0.006771 -0.008010 -0.005532
step: 0.6488(harm= 0.6488) dis= 0.03028 next Energy= -207.916675 (dE=-0.129E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207893135999E+03 0.17272E-01 -0.89026E+00 736 0.103E+01 0.663E-01
DAV: 2 -0.207917357462E+03 -0.24221E-01 -0.26796E-01 792 0.159E+00 0.329E-01
DAV: 3 -0.207916510118E+03 0.84734E-03 -0.43463E-03 976 0.241E-01 0.218E-01
DAV: 4 -0.207916077878E+03 0.43224E-03 -0.27497E-03 880 0.214E-01 0.562E-02
DAV: 5 -0.207916211226E+03 -0.13335E-03 -0.12752E-03 832 0.113E-01 0.486E-02
DAV: 6 -0.207916204315E+03 0.69112E-05 -0.18754E-04 864 0.495E-02 0.272E-02
DAV: 7 -0.207916204538E+03 -0.22289E-06 -0.23407E-05 548 0.183E-02
64 F= -.20791620E+03 E0= -.20791689E+03 d E =-.124780E-01
curvature: -2.64 expect dE=-0.657E-01 dE for cont linesearch -0.669E-05
trial: gam= 0.64756 g(F)= 0.249E-01 g(S)= 0.000E+00 ort =-0.908E-03 (trialstep = 0.290E+00)
search vector abs. value= 0.160E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207917967631E+03 -0.17633E-02 -0.16827E+00 736 0.434E+00 0.269E-01
DAV: 2 -0.207922248630E+03 -0.42810E-02 -0.47068E-02 812 0.623E-01 0.144E-01
DAV: 3 -0.207922090200E+03 0.15843E-03 -0.78821E-04 928 0.997E-02 0.939E-02
DAV: 4 -0.207922027753E+03 0.62447E-04 -0.37902E-04 856 0.770E-02 0.237E-02
DAV: 5 -0.207922058213E+03 -0.30460E-04 -0.22417E-04 832 0.417E-02 0.185E-02
DAV: 6 -0.207922057506E+03 0.70642E-06 -0.20665E-05 576 0.186E-02
65 F= -.20792206E+03 E0= -.20792274E+03 d E =-.585297E-02
trial-energy change: -0.005853 1 .order -0.005898 -0.007059 -0.004737
step: 0.8825(harm= 0.8825) dis= 0.02750 next Energy= -207.926936 (dE=-0.107E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207909620042E+03 0.12438E-01 -0.70043E+00 736 0.886E+00 0.551E-01
DAV: 2 -0.207927500841E+03 -0.17881E-01 -0.19634E-01 812 0.125E+00 0.291E-01
DAV: 3 -0.207926851574E+03 0.64927E-03 -0.29908E-03 928 0.197E-01 0.190E-01
DAV: 4 -0.207926595240E+03 0.25633E-03 -0.17103E-03 856 0.157E-01 0.414E-02
DAV: 5 -0.207926707484E+03 -0.11224E-03 -0.84020E-04 832 0.812E-02 0.334E-02
DAV: 6 -0.207926706336E+03 0.11478E-05 -0.41262E-05 672 0.275E-02
66 F= -.20792671E+03 E0= -.20792739E+03 d E =-.105018E-01
curvature: -2.90 expect dE=-0.100E+00 dE for cont linesearch -0.167E-05
trial: gam= 1.38694 g(F)= 0.346E-01 g(S)= 0.000E+00 ort =-0.304E-03 (trialstep = 0.191E+00)
search vector abs. value= 0.341E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207927987348E+03 -0.12799E-02 -0.15437E+00 736 0.421E+00 0.268E-01
DAV: 2 -0.207932058059E+03 -0.40707E-02 -0.45164E-02 824 0.620E-01 0.136E-01
DAV: 3 -0.207931930798E+03 0.12726E-03 -0.73692E-04 952 0.960E-02 0.896E-02
DAV: 4 -0.207931883110E+03 0.47688E-04 -0.50326E-04 872 0.875E-02 0.231E-02
DAV: 5 -0.207931907829E+03 -0.24718E-04 -0.22396E-04 832 0.438E-02 0.211E-02
DAV: 6 -0.207931906524E+03 0.13048E-05 -0.40896E-05 720 0.234E-02
67 F= -.20793191E+03 E0= -.20793258E+03 d E =-.520019E-02
trial-energy change: -0.005200 1 .order -0.005236 -0.006540 -0.003933
step: 0.4802(harm= 0.4802) dis= 0.02386 next Energy= -207.934908 (dE=-0.820E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207925586718E+03 0.63211E-02 -0.35108E+00 736 0.635E+00 0.403E-01
DAV: 2 -0.207934853411E+03 -0.92667E-02 -0.10223E-01 824 0.932E-01 0.205E-01
DAV: 3 -0.207934526700E+03 0.32671E-03 -0.16255E-03 952 0.143E-01 0.136E-01
DAV: 4 -0.207934402591E+03 0.12411E-03 -0.11853E-03 864 0.134E-01 0.340E-02
DAV: 5 -0.207934455197E+03 -0.52606E-04 -0.50542E-04 832 0.666E-02 0.316E-02
DAV: 6 -0.207934450515E+03 0.46825E-05 -0.89746E-05 808 0.352E-02
68 F= -.20793445E+03 E0= -.20793513E+03 d E =-.774418E-02
curvature: -2.40 expect dE=-0.585E-01 dE for cont linesearch -0.206E-04
trial: gam= 0.76460 g(F)= 0.244E-01 g(S)= 0.000E+00 ort =-0.171E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.221E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207934900552E+03 -0.44535E-03 -0.15882E+00 736 0.438E+00 0.280E-01
DAV: 2 -0.207939241362E+03 -0.43408E-02 -0.47694E-02 816 0.662E-01 0.141E-01
DAV: 3 -0.207939121066E+03 0.12030E-03 -0.70095E-04 976 0.975E-02 0.927E-02
DAV: 4 -0.207939086031E+03 0.35036E-04 -0.56144E-04 864 0.974E-02 0.216E-02
DAV: 5 -0.207939112375E+03 -0.26344E-04 -0.23375E-04 816 0.471E-02 0.226E-02
DAV: 6 -0.207939113021E+03 -0.64606E-06 -0.60472E-05 736 0.291E-02
69 F= -.20793911E+03 E0= -.20793979E+03 d E =-.466251E-02
trial-energy change: -0.004663 1 .order -0.004760 -0.005757 -0.003762
step: 0.7190(harm= 0.7190) dis= 0.02579 next Energy= -207.942756 (dE=-0.831E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207927858506E+03 0.11254E-01 -0.56511E+00 736 0.826E+00 0.521E-01
DAV: 2 -0.207943190357E+03 -0.15332E-01 -0.16862E-01 820 0.124E+00 0.266E-01
DAV: 3 -0.207942731502E+03 0.45885E-03 -0.23655E-03 984 0.180E-01 0.176E-01
DAV: 4 -0.207942566703E+03 0.16480E-03 -0.20433E-03 864 0.184E-01 0.389E-02
DAV: 5 -0.207942647669E+03 -0.80967E-04 -0.83026E-04 832 0.901E-02 0.402E-02
DAV: 6 -0.207942649319E+03 -0.16494E-05 -0.16910E-04 872 0.474E-02 0.204E-02
DAV: 7 -0.207942654508E+03 -0.51895E-05 -0.22527E-05 580 0.164E-02
70 F= -.20794265E+03 E0= -.20794333E+03 d E =-.820399E-02
curvature: -3.44 expect dE=-0.760E-01 dE for cont linesearch -0.405E-05
trial: gam= 0.65750 g(F)= 0.221E-01 g(S)= 0.000E+00 ort = 0.510E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207944351185E+03 -0.17019E-02 -0.14075E+00 736 0.415E+00 0.277E-01
DAV: 2 -0.207948590088E+03 -0.42389E-02 -0.47360E-02 832 0.655E-01 0.145E-01
DAV: 3 -0.207948478719E+03 0.11137E-03 -0.11037E-03 936 0.116E-01 0.956E-02
DAV: 4 -0.207948432996E+03 0.45723E-04 -0.34502E-04 896 0.831E-02 0.333E-02
DAV: 5 -0.207948469921E+03 -0.36925E-04 -0.25841E-04 824 0.478E-02 0.257E-02
DAV: 6 -0.207948465394E+03 0.45267E-05 -0.61991E-05 728 0.320E-02
71 F= -.20794847E+03 E0= -.20794914E+03 d E =-.581089E-02
trial-energy change: -0.005811 1 .order -0.005855 -0.007688 -0.004022
step: 0.7952(harm= 0.7197) dis= 0.01920 next Energy= -207.951014 (dE=-0.836E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207943248450E+03 0.52215E-02 -0.24372E+00 736 0.547E+00 0.367E-01
DAV: 2 -0.207950557746E+03 -0.73093E-02 -0.81629E-02 832 0.860E-01 0.189E-01
DAV: 3 -0.207950381547E+03 0.17620E-03 -0.17915E-03 936 0.148E-01 0.125E-01
DAV: 4 -0.207950300921E+03 0.80627E-04 -0.65659E-04 896 0.113E-01 0.411E-02
DAV: 5 -0.207950358395E+03 -0.57474E-04 -0.41841E-04 832 0.611E-02 0.332E-02
DAV: 6 -0.207950350386E+03 0.80093E-05 -0.11938E-04 880 0.444E-02 0.169E-02
DAV: 7 -0.207950354549E+03 -0.41629E-05 -0.36542E-05 680 0.179E-02
72 F= -.20795035E+03 E0= -.20795103E+03 d E =-.770004E-02
curvature: -1.83 expect dE=-0.685E-01 dE for cont linesearch -0.141E-03
trial: gam= 1.93719 g(F)= 0.375E-01 g(S)= 0.000E+00 ort =-0.302E-02 (trialstep = 0.109E+00)
search vector abs. value= 0.470E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207952100570E+03 -0.17502E-02 -0.48745E-01 736 0.247E+00 0.162E-01
DAV: 2 -0.207953524989E+03 -0.14244E-02 -0.15595E-02 828 0.380E-01 0.820E-02
DAV: 3 -0.207953490797E+03 0.34192E-04 -0.22698E-04 968 0.559E-02 0.546E-02
DAV: 4 -0.207953487609E+03 0.31884E-05 -0.26575E-04 880 0.671E-02 0.154E-02
DAV: 5 -0.207953493892E+03 -0.62826E-05 -0.96249E-05 760 0.313E-02
73 F= -.20795349E+03 E0= -.20795417E+03 d E =-.313934E-02
trial-energy change: -0.003139 1 .order -0.003098 -0.003457 -0.002739
step: 0.3172(harm= 0.5260) dis= 0.01627 next Energy= -207.956388 (dE=-0.603E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207952547699E+03 0.93991E-03 -0.17670E+00 736 0.470E+00 0.311E-01
DAV: 2 -0.207957702346E+03 -0.51546E-02 -0.56604E-02 828 0.724E-01 0.156E-01
DAV: 3 -0.207957568395E+03 0.13395E-03 -0.85483E-04 968 0.109E-01 0.105E-01
DAV: 4 -0.207957556934E+03 0.11461E-04 -0.10630E-03 880 0.137E-01 0.327E-02
DAV: 5 -0.207957578751E+03 -0.21816E-04 -0.38061E-04 832 0.625E-02 0.376E-02
DAV: 6 -0.207957564192E+03 0.14559E-04 -0.95945E-05 808 0.369E-02 0.179E-02
DAV: 7 -0.207957564037E+03 0.15524E-06 -0.36577E-05 632 0.194E-02
74 F= -.20795756E+03 E0= -.20795824E+03 d E =-.720949E-02
curvature: -2.93 expect dE=-0.719E-01 dE for cont linesearch -0.126E-02
ZBRENT: increasing intervall
opt : 0.7332 next Energy= -207.958984 (dE=-0.863E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207938204074E+03 0.19360E-01 -0.70723E+00 736 0.941E+00 0.613E-01
DAV: 2 -0.207958946263E+03 -0.20742E-01 -0.22596E-01 828 0.144E+00 0.315E-01
DAV: 3 -0.207958328890E+03 0.61737E-03 -0.33290E-03 968 0.214E-01 0.211E-01
DAV: 4 -0.207958202804E+03 0.12609E-03 -0.41228E-03 864 0.265E-01 0.636E-02
DAV: 5 -0.207958276544E+03 -0.73741E-04 -0.14291E-03 832 0.123E-01 0.696E-02
DAV: 6 -0.207958231391E+03 0.45154E-04 -0.38817E-04 896 0.731E-02 0.316E-02
DAV: 7 -0.207958232307E+03 -0.91625E-06 -0.10840E-04 760 0.334E-02 0.150E-02
DAV: 8 -0.207958234060E+03 -0.17526E-05 -0.14975E-05 520 0.141E-02
75 F= -.20795823E+03 E0= -.20795892E+03 d E =-.787951E-02
curvature: -3.29 expect dE=-0.167E+00 dE for cont linesearch -0.790E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5555 next Energy= -207.959179 (dE=-0.882E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207955587381E+03 0.26449E-02 -0.12901E+00 736 0.402E+00 0.262E-01
DAV: 2 -0.207959347528E+03 -0.37601E-02 -0.41329E-02 828 0.617E-01 0.136E-01
DAV: 3 -0.207959223481E+03 0.12405E-03 -0.61190E-04 968 0.959E-02 0.909E-02
DAV: 4 -0.207959217897E+03 0.55836E-05 -0.92032E-04 896 0.123E-01 0.322E-02
DAV: 5 -0.207959229318E+03 -0.11421E-04 -0.29506E-04 816 0.556E-02 0.342E-02
DAV: 6 -0.207959218481E+03 0.10837E-04 -0.94114E-05 784 0.355E-02 0.138E-02
DAV: 7 -0.207959219370E+03 -0.88941E-06 -0.25936E-05 608 0.163E-02
76 F= -.20795922E+03 E0= -.20795990E+03 d E =-.886482E-02
curvature: -3.93 expect dE=-0.130E+00 dE for cont linesearch -0.278E-05
trial: gam= 0.50083 g(F)= 0.330E-01 g(S)= 0.000E+00 ort =-0.576E-03 (trialstep = 0.198E+00)
search vector abs. value= 0.150E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207962726839E+03 -0.35084E-02 -0.48952E-01 736 0.256E+00 0.187E-01
DAV: 2 -0.207964321394E+03 -0.15946E-02 -0.18124E-02 856 0.426E-01 0.999E-02
DAV: 3 -0.207964246066E+03 0.75328E-04 -0.45825E-04 928 0.873E-02 0.633E-02
DAV: 4 -0.207964220293E+03 0.25773E-04 -0.26722E-04 848 0.641E-02 0.225E-02
DAV: 5 -0.207964222332E+03 -0.20385E-05 -0.65270E-05 792 0.322E-02
77 F= -.20796422E+03 E0= -.20796490E+03 d E =-.500296E-02
trial-energy change: -0.005003 1 .order -0.004967 -0.006502 -0.003432
step: 0.4203(harm= 0.4203) dis= 0.00940 next Energy= -207.966104 (dE=-0.688E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207964258877E+03 -0.38584E-04 -0.61137E-01 736 0.286E+00 0.212E-01
DAV: 2 -0.207966265502E+03 -0.20066E-02 -0.22803E-02 852 0.477E-01 0.111E-01
DAV: 3 -0.207966169468E+03 0.96033E-04 -0.55505E-04 928 0.971E-02 0.699E-02
DAV: 4 -0.207966142262E+03 0.27206E-04 -0.35498E-04 832 0.722E-02 0.246E-02
DAV: 5 -0.207966145945E+03 -0.36831E-05 -0.78341E-05 784 0.367E-02
78 F= -.20796615E+03 E0= -.20796683E+03 d E =-.692658E-02
curvature: -0.96 expect dE=-0.155E-01 dE for cont linesearch -0.179E-07
trial: gam= 0.51374 g(F)= 0.160E-01 g(S)= 0.000E+00 ort =-0.528E-04 (trialstep = 0.243E+00)
search vector abs. value= 0.557E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207968582759E+03 -0.24405E-02 -0.29333E-01 736 0.193E+00 0.137E-01
DAV: 2 -0.207969535702E+03 -0.95294E-03 -0.10729E-02 856 0.317E-01 0.725E-02
DAV: 3 -0.207969501310E+03 0.34392E-04 -0.26922E-04 904 0.604E-02 0.460E-02
DAV: 4 -0.207969495322E+03 0.59884E-05 -0.10297E-04 808 0.412E-02 0.178E-02
DAV: 5 -0.207969504505E+03 -0.91829E-05 -0.55524E-05 724 0.242E-02
79 F= -.20796950E+03 E0= -.20797018E+03 d E =-.335856E-02
trial-energy change: -0.003359 1 .order -0.003326 -0.003890 -0.002763
step: 0.8377(harm= 0.8377) dis= 0.01021 next Energy= -207.972856 (dE=-0.671E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207967889677E+03 0.16056E-02 -0.17637E+00 736 0.474E+00 0.334E-01
DAV: 2 -0.207973573754E+03 -0.56841E-02 -0.64043E-02 852 0.774E-01 0.177E-01
DAV: 3 -0.207973363044E+03 0.21071E-03 -0.16314E-03 920 0.148E-01 0.113E-01
DAV: 4 -0.207973304978E+03 0.58066E-04 -0.58019E-04 856 0.100E-01 0.440E-02
DAV: 5 -0.207973343369E+03 -0.38392E-04 -0.33635E-04 856 0.586E-02 0.260E-02
DAV: 6 -0.207973343995E+03 -0.62611E-06 -0.73879E-05 848 0.350E-02
80 F= -.20797334E+03 E0= -.20797402E+03 d E =-.719805E-02
curvature: -1.46 expect dE=-0.347E-01 dE for cont linesearch -0.615E-04
trial: gam= 1.40254 g(F)= 0.238E-01 g(S)= 0.000E+00 ort = 0.153E-02 (trialstep = 0.146E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207976009560E+03 -0.26662E-02 -0.22942E-01 736 0.173E+00 0.126E-01
DAV: 2 -0.207976753844E+03 -0.74428E-03 -0.82000E-03 848 0.283E-01 0.593E-02
DAV: 3 -0.207976733951E+03 0.19893E-04 -0.13203E-04 976 0.447E-02 0.380E-02
DAV: 4 -0.207976736311E+03 -0.23605E-05 -0.11337E-04 856 0.464E-02 0.100E-02
DAV: 5 -0.207976740804E+03 -0.44921E-05 -0.45447E-05 696 0.224E-02
81 F= -.20797674E+03 E0= -.20797742E+03 d E =-.339681E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003397 1 .order -0.003384 -0.003803 -0.002965
step: 0.5853(harm= 0.6642) dis= 0.01295 next Energy= -207.981976 (dE=-0.863E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207975794864E+03 0.94145E-03 -0.20657E+00 736 0.519E+00 0.371E-01
DAV: 2 -0.207982398807E+03 -0.66039E-02 -0.73373E-02 848 0.848E-01 0.179E-01
DAV: 3 -0.207982163143E+03 0.23566E-03 -0.12381E-03 976 0.134E-01 0.116E-01
DAV: 4 -0.207982085902E+03 0.77241E-04 -0.10104E-03 912 0.142E-01 0.301E-02
DAV: 5 -0.207982119439E+03 -0.33536E-04 -0.43681E-04 832 0.677E-02 0.334E-02
DAV: 6 -0.207982108852E+03 0.10586E-04 -0.96636E-05 832 0.382E-02 0.163E-02
DAV: 7 -0.207982108199E+03 0.65349E-06 -0.24423E-05 568 0.163E-02
82 F= -.20798211E+03 E0= -.20798279E+03 d E =-.876420E-02
curvature: -1.72 expect dE=-0.216E-01 dE for cont linesearch -0.191E-03
ZBRENT: extrapolating
opt : 0.6904 next Energy= -207.982314 (dE=-0.897E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207981931995E+03 0.17686E-03 -0.11868E-01 736 0.125E+00 0.892E-02
DAV: 2 -0.207982316373E+03 -0.38438E-03 -0.42632E-03 848 0.204E-01 0.425E-02
DAV: 3 -0.207982302493E+03 0.13880E-04 -0.67968E-05 944 0.321E-02 0.275E-02
DAV: 4 -0.207982298772E+03 0.37204E-05 -0.55870E-05 800 0.331E-02
83 F= -.20798230E+03 E0= -.20798298E+03 d E =-.895478E-02
curvature: -1.85 expect dE=-0.338E-01 dE for cont linesearch -0.753E-05
trial: gam= 0.94626 g(F)= 0.183E-01 g(S)= 0.000E+00 ort =-0.749E-03 (trialstep = 0.251E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207983961459E+03 -0.16590E-02 -0.63492E-01 736 0.292E+00 0.203E-01
DAV: 2 -0.207985924872E+03 -0.19634E-02 -0.22422E-02 856 0.482E-01 0.105E-01
DAV: 3 -0.207985864929E+03 0.59943E-04 -0.49471E-04 904 0.862E-02 0.684E-02
DAV: 4 -0.207985868693E+03 -0.37633E-05 -0.44209E-04 864 0.868E-02 0.272E-02
DAV: 5 -0.207985874106E+03 -0.54130E-05 -0.10893E-04 776 0.380E-02 0.231E-02
DAV: 6 -0.207985871989E+03 0.21171E-05 -0.88272E-05 808 0.378E-02
84 F= -.20798587E+03 E0= -.20798655E+03 d E =-.357322E-02
trial-energy change: -0.003573 1 .order -0.003444 -0.004401 -0.002487
step: 0.4410(harm= 0.5765) dis= 0.00835 next Energy= -207.986873 (dE=-0.457E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207986068888E+03 -0.19478E-03 -0.36600E-01 736 0.222E+00 0.153E-01
DAV: 2 -0.207987213894E+03 -0.11450E-02 -0.12910E-02 856 0.365E-01 0.789E-02
DAV: 3 -0.207987179531E+03 0.34363E-04 -0.27097E-04 904 0.638E-02 0.510E-02
DAV: 4 -0.207987181239E+03 -0.17082E-05 -0.21512E-04 864 0.593E-02 0.190E-02
DAV: 5 -0.207987183906E+03 -0.26668E-05 -0.52709E-05 704 0.269E-02
85 F= -.20798718E+03 E0= -.20798786E+03 d E =-.488513E-02
curvature: -1.90 expect dE=-0.232E-01 dE for cont linesearch -0.175E-03
ZBRENT: increasing intervall
opt : 0.8217 next Energy= -207.986140 (dE=-0.384E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207981811135E+03 0.53701E-02 -0.14613E+00 736 0.443E+00 0.304E-01
DAV: 2 -0.207986381770E+03 -0.45706E-02 -0.51764E-02 856 0.730E-01 0.160E-01
DAV: 3 -0.207986221054E+03 0.16072E-03 -0.10814E-03 904 0.129E-01 0.104E-01
DAV: 4 -0.207986223636E+03 -0.25824E-05 -0.10372E-03 864 0.130E-01 0.413E-02
DAV: 5 -0.207986230090E+03 -0.64539E-05 -0.23939E-04 816 0.569E-02 0.326E-02
DAV: 6 -0.207986228986E+03 0.11045E-05 -0.20283E-04 848 0.564E-02 0.123E-02
DAV: 7 -0.207986229490E+03 -0.50432E-06 -0.29901E-05 632 0.197E-02
86 F= -.20798623E+03 E0= -.20798691E+03 d E =-.393072E-02
curvature: 11.35 expect dE= 0.478E+00 dE for cont linesearch 0.668E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5489 next Energy= -207.987377 (dE=-0.508E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207985188333E+03 0.10407E-02 -0.75067E-01 736 0.317E+00 0.215E-01
DAV: 2 -0.207987487081E+03 -0.22987E-02 -0.26256E-02 856 0.522E-01 0.114E-01
DAV: 3 -0.207987408482E+03 0.78599E-04 -0.56684E-04 904 0.913E-02 0.752E-02
DAV: 4 -0.207987400786E+03 0.76966E-05 -0.48952E-04 872 0.914E-02 0.285E-02
DAV: 5 -0.207987407322E+03 -0.65364E-05 -0.13029E-04 784 0.402E-02 0.235E-02
DAV: 6 -0.207987404691E+03 0.26311E-05 -0.88018E-05 812 0.372E-02
87 F= -.20798740E+03 E0= -.20798808E+03 d E =-.510592E-02
curvature: -0.33 expect dE=-0.570E-02 dE for cont linesearch -0.337E-06
trial: gam= 0.85834 g(F)= 0.173E-01 g(S)= 0.000E+00 ort = 0.379E-03 (trialstep = 0.310E+00)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207988396937E+03 -0.98961E-03 -0.10167E+00 736 0.368E+00 0.255E-01
DAV: 2 -0.207991707673E+03 -0.33107E-02 -0.36764E-02 828 0.607E-01 0.133E-01
DAV: 3 -0.207991545229E+03 0.16244E-03 -0.64570E-04 936 0.100E-01 0.877E-02
DAV: 4 -0.207991514203E+03 0.31026E-04 -0.75168E-04 856 0.109E-01 0.302E-02
DAV: 5 -0.207991522789E+03 -0.85869E-05 -0.20057E-04 832 0.494E-02 0.249E-02
DAV: 6 -0.207991521136E+03 0.16532E-05 -0.91852E-05 800 0.384E-02
88 F= -.20799152E+03 E0= -.20799220E+03 d E =-.411645E-02
trial-energy change: -0.004116 1 .order -0.004111 -0.005484 -0.002738
step: 0.6198(harm= 0.6198) dis= 0.01175 next Energy= -207.992880 (dE=-0.548E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207989826064E+03 0.16967E-02 -0.10130E+00 736 0.367E+00 0.259E-01
DAV: 2 -0.207993174198E+03 -0.33481E-02 -0.36968E-02 828 0.606E-01 0.132E-01
DAV: 3 -0.207993016985E+03 0.15721E-03 -0.61954E-04 936 0.992E-02 0.861E-02
DAV: 4 -0.207992996813E+03 0.20172E-04 -0.73913E-04 848 0.106E-01 0.295E-02
DAV: 5 -0.207993003465E+03 -0.66521E-05 -0.18600E-04 824 0.486E-02 0.230E-02
DAV: 6 -0.207993005406E+03 -0.19405E-05 -0.88553E-05 816 0.366E-02
89 F= -.20799301E+03 E0= -.20799369E+03 d E =-.560071E-02
curvature: -2.13 expect dE=-0.275E-01 dE for cont linesearch -0.380E-05
trial: gam= 0.73979 g(F)= 0.129E-01 g(S)= 0.000E+00 ort = 0.466E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.800E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207994081086E+03 -0.10776E-02 -0.83228E-01 736 0.331E+00 0.224E-01
DAV: 2 -0.207996728241E+03 -0.26472E-02 -0.28891E-02 856 0.537E-01 0.114E-01
DAV: 3 -0.207996659537E+03 0.68705E-04 -0.54417E-04 976 0.934E-02 0.732E-02
DAV: 4 -0.207996654511E+03 0.50260E-05 -0.26449E-04 880 0.676E-02 0.195E-02
DAV: 5 -0.207996668897E+03 -0.14386E-04 -0.10000E-04 824 0.328E-02 0.128E-02
DAV: 6 -0.207996670208E+03 -0.13110E-05 -0.20413E-05 584 0.180E-02
90 F= -.20799667E+03 E0= -.20799735E+03 d E =-.366480E-02
trial-energy change: -0.003665 1 .order -0.003666 -0.004940 -0.002391
step: 0.7215(harm= 0.7215) dis= 0.01179 next Energy= -207.997793 (dE=-0.479E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207995532733E+03 0.11362E-02 -0.73222E-01 736 0.311E+00 0.211E-01
DAV: 2 -0.207997862268E+03 -0.23295E-02 -0.25448E-02 856 0.504E-01 0.106E-01
DAV: 3 -0.207997799189E+03 0.63079E-04 -0.46123E-04 984 0.868E-02 0.678E-02
DAV: 4 -0.207997790369E+03 0.88204E-05 -0.23460E-04 872 0.642E-02 0.173E-02
DAV: 5 -0.207997801700E+03 -0.11331E-04 -0.91004E-05 808 0.309E-02 0.120E-02
DAV: 6 -0.207997802186E+03 -0.48579E-06 -0.16141E-05 544 0.156E-02
91 F= -.20799780E+03 E0= -.20799849E+03 d E =-.479678E-02
curvature: -2.17 expect dE=-0.348E-01 dE for cont linesearch -0.148E-06
trial: gam= 1.28826 g(F)= 0.160E-01 g(S)= 0.000E+00 ort = 0.737E-04 (trialstep = 0.237E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207998847472E+03 -0.10458E-02 -0.65014E-01 736 0.293E+00 0.199E-01
DAV: 2 -0.208000815382E+03 -0.19679E-02 -0.21821E-02 832 0.471E-01 0.986E-02
DAV: 3 -0.208000785826E+03 0.29555E-04 -0.42516E-04 904 0.735E-02 0.634E-02
DAV: 4 -0.208000783406E+03 0.24199E-05 -0.17803E-04 888 0.593E-02 0.195E-02
DAV: 5 -0.208000795244E+03 -0.11837E-04 -0.88289E-05 784 0.289E-02 0.143E-02
DAV: 6 -0.208000794368E+03 0.87519E-06 -0.21102E-05 584 0.168E-02
92 F= -.20800079E+03 E0= -.20800148E+03 d E =-.299218E-02
trial-energy change: -0.002992 1 .order -0.003011 -0.003820 -0.002202
step: 0.5607(harm= 0.5607) dis= 0.01289 next Energy= -208.002312 (dE=-0.451E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207998587767E+03 0.22075E-02 -0.12061E+00 736 0.399E+00 0.270E-01
DAV: 2 -0.208002256404E+03 -0.36686E-02 -0.40577E-02 832 0.642E-01 0.135E-01
DAV: 3 -0.208002195640E+03 0.60763E-04 -0.77875E-04 904 0.100E-01 0.870E-02
DAV: 4 -0.208002190472E+03 0.51680E-05 -0.34010E-04 880 0.817E-02 0.264E-02
DAV: 5 -0.208002212415E+03 -0.21943E-04 -0.16537E-04 816 0.396E-02 0.195E-02
DAV: 6 -0.208002211039E+03 0.13760E-05 -0.41304E-05 680 0.236E-02
93 F= -.20800221E+03 E0= -.20800290E+03 d E =-.440885E-02
curvature: -2.59 expect dE=-0.329E-01 dE for cont linesearch -0.139E-05
trial: gam= 0.78680 g(F)= 0.127E-01 g(S)= 0.000E+00 ort =-0.283E-03 (trialstep = 0.302E+00)
search vector abs. value= 0.104E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208002151740E+03 0.60675E-04 -0.89236E-01 736 0.348E+00 0.239E-01
DAV: 2 -0.208005159002E+03 -0.30073E-02 -0.32668E-02 808 0.584E-01 0.115E-01
DAV: 3 -0.208005074528E+03 0.84473E-04 -0.56228E-04 936 0.918E-02 0.750E-02
DAV: 4 -0.208005054524E+03 0.20004E-04 -0.33577E-04 872 0.808E-02 0.190E-02
DAV: 5 -0.208005073157E+03 -0.18633E-04 -0.15579E-04 792 0.403E-02 0.174E-02
DAV: 6 -0.208005072119E+03 0.10381E-05 -0.28853E-05 600 0.222E-02
94 F= -.20800507E+03 E0= -.20800576E+03 d E =-.286108E-02
trial-energy change: -0.002861 1 .order -0.002907 -0.003758 -0.002057
step: 0.6673(harm= 0.6673) dis= 0.01335 next Energy= -208.006362 (dE=-0.415E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208001997521E+03 0.30756E-02 -0.13047E+00 736 0.420E+00 0.289E-01
DAV: 2 -0.208006393671E+03 -0.43961E-02 -0.47733E-02 812 0.706E-01 0.139E-01
DAV: 3 -0.208006266664E+03 0.12701E-03 -0.80987E-04 936 0.110E-01 0.907E-02
DAV: 4 -0.208006236601E+03 0.30063E-04 -0.50251E-04 872 0.987E-02 0.228E-02
DAV: 5 -0.208006262942E+03 -0.26341E-04 -0.23016E-04 808 0.490E-02 0.212E-02
DAV: 6 -0.208006261200E+03 0.17418E-05 -0.44425E-05 720 0.269E-02
95 F= -.20800626E+03 E0= -.20800695E+03 d E =-.405016E-02
curvature: -2.80 expect dE=-0.370E-01 dE for cont linesearch -0.689E-07
trial: gam= 1.00382 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.507E-04 (trialstep = 0.330E+00)
search vector abs. value= 0.119E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208007040808E+03 -0.77787E-03 -0.82716E-01 736 0.328E+00 0.231E-01
DAV: 2 -0.208009652033E+03 -0.26112E-02 -0.28241E-02 820 0.532E-01 0.119E-01
DAV: 3 -0.208009586378E+03 0.65654E-04 -0.57186E-04 960 0.955E-02 0.748E-02
DAV: 4 -0.208009611746E+03 -0.25368E-04 -0.43887E-04 848 0.792E-02 0.268E-02
DAV: 5 -0.208009616356E+03 -0.46098E-05 -0.93756E-05 800 0.381E-02
96 F= -.20800962E+03 E0= -.20801030E+03 d E =-.335516E-02
trial-energy change: -0.003355 1 .order -0.003332 -0.004382 -0.002282
step: 0.6896(harm= 0.6896) dis= 0.01700 next Energy= -208.010834 (dE=-0.457E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208008067725E+03 0.15440E-02 -0.97717E-01 736 0.356E+00 0.251E-01
DAV: 2 -0.208011149096E+03 -0.30814E-02 -0.33316E-02 820 0.577E-01 0.129E-01
DAV: 3 -0.208011066404E+03 0.82692E-04 -0.66263E-04 968 0.104E-01 0.810E-02
DAV: 4 -0.208011101419E+03 -0.35015E-04 -0.57999E-04 848 0.907E-02 0.307E-02
DAV: 5 -0.208011103725E+03 -0.23061E-05 -0.11724E-04 808 0.432E-02 0.187E-02
DAV: 6 -0.208011112251E+03 -0.85262E-05 -0.94671E-05 848 0.336E-02
97 F= -.20801111E+03 E0= -.20801179E+03 d E =-.485105E-02
curvature: -3.08 expect dE=-0.366E-01 dE for cont linesearch -0.200E-04
trial: gam= 0.79927 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.876E-03 (trialstep = 0.402E+00)
search vector abs. value= 0.890E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208011347459E+03 -0.24373E-03 -0.83500E-01 736 0.329E+00 0.252E-01
DAV: 2 -0.208013977670E+03 -0.26302E-02 -0.30410E-02 824 0.556E-01 0.130E-01
DAV: 3 -0.208013931519E+03 0.46150E-04 -0.91232E-04 928 0.107E-01 0.841E-02
DAV: 4 -0.208013936309E+03 -0.47893E-05 -0.38619E-04 872 0.798E-02 0.315E-02
DAV: 5 -0.208013952402E+03 -0.16093E-04 -0.11949E-04 824 0.372E-02 0.187E-02
DAV: 6 -0.208013955549E+03 -0.31476E-05 -0.55816E-05 784 0.277E-02
98 F= -.20801396E+03 E0= -.20801464E+03 d E =-.284330E-02
trial-energy change: -0.002843 1 .order -0.002850 -0.005059 -0.000641
step: 0.4607(harm= 0.4607) dis= 0.00816 next Energy= -208.014009 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208013939214E+03 0.13187E-04 -0.17607E-02 736 0.478E-01 0.385E-02
DAV: 2 -0.208013999526E+03 -0.60312E-04 -0.66638E-04 832 0.818E-02 0.185E-02
DAV: 3 -0.208014000330E+03 -0.80398E-06 -0.15916E-05 512 0.155E-02
99 F= -.20801400E+03 E0= -.20801468E+03 d E =-.288808E-02
curvature: -1.63 expect dE=-0.133E-01 dE for cont linesearch -0.136E-06
trial: gam= 0.80695 g(F)= 0.816E-02 g(S)= 0.000E+00 ort =-0.862E-04 (trialstep = 0.414E+00)
search vector abs. value= 0.660E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208014237853E+03 -0.23833E-03 -0.73283E-01 736 0.308E+00 0.220E-01
DAV: 2 -0.208016673475E+03 -0.24356E-02 -0.26185E-02 824 0.512E-01 0.110E-01
DAV: 3 -0.208016627125E+03 0.46351E-04 -0.43336E-04 984 0.785E-02 0.706E-02
DAV: 4 -0.208016634317E+03 -0.71925E-05 -0.31408E-04 904 0.808E-02 0.181E-02
DAV: 5 -0.208016648204E+03 -0.13887E-04 -0.14235E-04 800 0.381E-02 0.183E-02
DAV: 6 -0.208016646240E+03 0.19636E-05 -0.29494E-05 640 0.230E-02
100 F= -.20801665E+03 E0= -.20801732E+03 d E =-.264591E-02
trial-energy change: -0.002646 1 .order -0.002647 -0.003347 -0.001947
step: 0.9897(harm= 0.9897) dis= 0.01700 next Energy= -208.018002 (dE=-0.400E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208013142825E+03 0.35054E-02 -0.14211E+00 736 0.430E+00 0.305E-01
DAV: 2 -0.208017948254E+03 -0.48054E-02 -0.51509E-02 824 0.719E-01 0.152E-01
DAV: 3 -0.208017851157E+03 0.97097E-04 -0.79474E-04 984 0.108E-01 0.981E-02
DAV: 4 -0.208017864647E+03 -0.13491E-04 -0.66768E-04 888 0.115E-01 0.257E-02
DAV: 5 -0.208017887051E+03 -0.22403E-04 -0.28106E-04 832 0.542E-02 0.258E-02
DAV: 6 -0.208017883014E+03 0.40369E-05 -0.59623E-05 736 0.312E-02
101 F= -.20801788E+03 E0= -.20801856E+03 d E =-.388268E-02
curvature: -4.04 expect dE=-0.430E-01 dE for cont linesearch -0.113E-05
trial: gam= 1.19878 g(F)= 0.107E-01 g(S)= 0.000E+00 ort =-0.136E-03 (trialstep = 0.332E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208018037127E+03 -0.15008E-03 -0.55872E-01 736 0.272E+00 0.204E-01
DAV: 2 -0.208019947852E+03 -0.19107E-02 -0.21160E-02 840 0.469E-01 0.109E-01
DAV: 3 -0.208019913502E+03 0.34350E-04 -0.60413E-04 936 0.936E-02 0.703E-02
DAV: 4 -0.208019930120E+03 -0.16618E-04 -0.32513E-04 856 0.704E-02 0.293E-02
DAV: 5 -0.208019939822E+03 -0.97019E-05 -0.67261E-05 732 0.313E-02
102 F= -.20801994E+03 E0= -.20802062E+03 d E =-.205681E-02
trial-energy change: -0.002057 1 .order -0.002065 -0.003483 -0.000648
step: 0.4079(harm= 0.4079) dis= 0.01022 next Energy= -208.020022 (dE=-0.214E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208019925661E+03 0.44596E-05 -0.29110E-02 736 0.622E-01 0.497E-02
DAV: 2 -0.208020028889E+03 -0.10323E-03 -0.11426E-03 848 0.109E-01 0.247E-02
DAV: 3 -0.208020028371E+03 0.51749E-06 -0.25174E-05 720 0.211E-02
103 F= -.20802003E+03 E0= -.20802070E+03 d E =-.214536E-02
curvature: -2.04 expect dE=-0.124E-01 dE for cont linesearch -0.845E-06
trial: gam= 0.50183 g(F)= 0.607E-02 g(S)= 0.000E+00 ort = 0.208E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.328E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208021057837E+03 -0.10289E-02 -0.17060E-01 736 0.151E+00 0.126E-01
DAV: 2 -0.208021610298E+03 -0.55246E-03 -0.64515E-03 872 0.256E-01 0.683E-02
DAV: 3 -0.208021576193E+03 0.34105E-04 -0.14776E-04 904 0.478E-02 0.442E-02
DAV: 4 -0.208021577880E+03 -0.16867E-05 -0.26292E-04 848 0.607E-02 0.198E-02
DAV: 5 -0.208021575726E+03 0.21533E-05 -0.53107E-05 664 0.264E-02
104 F= -.20802158E+03 E0= -.20802225E+03 d E =-.154735E-02
trial-energy change: -0.001547 1 .order -0.001516 -0.002145 -0.000887
step: 0.5919(harm= 0.5919) dis= 0.00766 next Energy= -208.021857 (dE=-0.183E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208021670291E+03 -0.92411E-04 -0.85441E-02 736 0.107E+00 0.896E-02
DAV: 2 -0.208021970150E+03 -0.29986E-03 -0.34606E-03 872 0.186E-01 0.499E-02
DAV: 3 -0.208021947041E+03 0.23108E-04 -0.73989E-05 856 0.372E-02 0.324E-02
DAV: 4 -0.208021952204E+03 -0.51629E-05 -0.19494E-04 832 0.515E-02 0.180E-02
DAV: 5 -0.208021949592E+03 0.26125E-05 -0.32869E-05 608 0.216E-02
105 F= -.20802195E+03 E0= -.20802263E+03 d E =-.192122E-02
curvature: -1.57 expect dE=-0.855E-02 dE for cont linesearch -0.221E-05
trial: gam= 0.87971 g(F)= 0.545E-02 g(S)= 0.000E+00 ort = 0.215E-03 (trialstep = 0.396E+00)
search vector abs. value= 0.312E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208022542699E+03 -0.59049E-03 -0.31514E-01 736 0.205E+00 0.153E-01
DAV: 2 -0.208023626540E+03 -0.10838E-02 -0.11909E-02 856 0.347E-01 0.736E-02
DAV: 3 -0.208023597473E+03 0.29066E-04 -0.21958E-04 952 0.563E-02 0.475E-02
DAV: 4 -0.208023593424E+03 0.40488E-05 -0.16688E-04 880 0.582E-02 0.142E-02
DAV: 5 -0.208023599980E+03 -0.65557E-05 -0.68958E-05 696 0.265E-02
106 F= -.20802360E+03 E0= -.20802428E+03 d E =-.165039E-02
trial-energy change: -0.001650 1 .order -0.001606 -0.002235 -0.000978
step: 0.6274(harm= 0.7044) dis= 0.00728 next Energy= -208.023894 (dE=-0.194E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208023604898E+03 -0.11474E-04 -0.10737E-01 736 0.120E+00 0.918E-02
DAV: 2 -0.208023978952E+03 -0.37405E-03 -0.41216E-03 856 0.204E-01 0.422E-02
DAV: 3 -0.208023970498E+03 0.84538E-05 -0.72873E-05 912 0.329E-02
107 F= -.20802397E+03 E0= -.20802465E+03 d E =-.202091E-02
curvature: -1.82 expect dE=-0.607E-02 dE for cont linesearch -0.296E-04
ZBRENT: extrapolating
opt : 0.7210 next Energy= -208.024004 (dE=-0.205E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208023957159E+03 0.21792E-04 -0.16803E-02 736 0.474E-01 0.390E-02
DAV: 2 -0.208024000457E+03 -0.43298E-04 -0.51638E-04 864 0.743E-02 0.194E-02
DAV: 3 -0.208024001128E+03 -0.67055E-06 -0.27915E-05 608 0.204E-02
108 F= -.20802400E+03 E0= -.20802468E+03 d E =-.205154E-02
curvature: -2.05 expect dE=-0.944E-02 dE for cont linesearch -0.143E-05
trial: gam= 0.94225 g(F)= 0.460E-02 g(S)= 0.000E+00 ort =-0.148E-03 (trialstep = 0.449E+00)
search vector abs. value= 0.320E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208023698933E+03 0.30152E-03 -0.39866E-01 736 0.231E+00 0.168E-01
DAV: 2 -0.208025030022E+03 -0.13311E-02 -0.15201E-02 856 0.393E-01 0.901E-02
DAV: 3 -0.208024997849E+03 0.32173E-04 -0.49002E-04 936 0.802E-02 0.576E-02
DAV: 4 -0.208024991047E+03 0.68025E-05 -0.15376E-04 840 0.527E-02 0.244E-02
DAV: 5 -0.208025000145E+03 -0.90981E-05 -0.69811E-05 752 0.286E-02
109 F= -.20802500E+03 E0= -.20802568E+03 d E =-.999017E-03
trial-energy change: -0.000999 1 .order -0.000953 -0.002005 0.000099
step: 0.4304(harm= 0.4280) dis= 0.00455 next Energy= -208.025002 (dE=-0.100E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208024997514E+03 -0.64673E-05 -0.69634E-04 760 0.978E-02 0.591E-03
DAV: 2 -0.208025000600E+03 -0.30862E-05 -0.33780E-05 608 0.184E-02
110 F= -.20802500E+03 E0= -.20802568E+03 d E =-.999472E-03
curvature: -1.52 expect dE=-0.386E-02 dE for cont linesearch -0.468E-06
trial: gam= 0.49968 g(F)= 0.255E-02 g(S)= 0.000E+00 ort = 0.994E-04 (trialstep = 0.445E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208025550293E+03 -0.55278E-03 -0.92464E-02 736 0.112E+00 0.863E-02
DAV: 2 -0.208025859631E+03 -0.30934E-03 -0.34878E-03 864 0.185E-01 0.497E-02
DAV: 3 -0.208025837669E+03 0.21962E-04 -0.75660E-05 888 0.362E-02 0.318E-02
DAV: 4 -0.208025840361E+03 -0.26915E-05 -0.15506E-04 832 0.446E-02 0.151E-02
DAV: 5 -0.208025837674E+03 0.26869E-05 -0.25305E-05 552 0.196E-02
111 F= -.20802584E+03 E0= -.20802652E+03 d E =-.837074E-03
trial-energy change: -0.000837 1 .order -0.000821 -0.001158 -0.000484
step: 0.7653(harm= 0.7653) dis= 0.00529 next Energy= -208.025995 (dE=-0.995E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208025902274E+03 -0.61913E-04 -0.48001E-02 736 0.804E-01 0.624E-02
DAV: 2 -0.208026072894E+03 -0.17062E-03 -0.19115E-03 864 0.136E-01 0.385E-02
DAV: 3 -0.208026057935E+03 0.14959E-04 -0.40359E-05 760 0.284E-02 0.251E-02
DAV: 4 -0.208026061141E+03 -0.32057E-05 -0.12316E-04 816 0.404E-02 0.141E-02
DAV: 5 -0.208026058832E+03 0.23081E-05 -0.17855E-05 504 0.166E-02
112 F= -.20802606E+03 E0= -.20802674E+03 d E =-.105823E-02
curvature: -1.57 expect dE=-0.438E-02 dE for cont linesearch -0.200E-05
trial: gam= 1.07003 g(F)= 0.279E-02 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.356E+00)
search vector abs. value= 0.152E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208026429632E+03 -0.36849E-03 -0.10185E-01 736 0.118E+00 0.858E-02
DAV: 2 -0.208026780069E+03 -0.35044E-03 -0.38892E-03 864 0.197E-01 0.482E-02
DAV: 3 -0.208026765894E+03 0.14174E-04 -0.98046E-05 928 0.407E-02 0.308E-02
DAV: 4 -0.208026766468E+03 -0.57325E-06 -0.72950E-05 800 0.335E-02
113 F= -.20802677E+03 E0= -.20802745E+03 d E =-.707635E-03
trial-energy change: -0.000708 1 .order -0.000655 -0.001039 -0.000271
step: 0.4394(harm= 0.4818) dis= 0.00393 next Energy= -208.026799 (dE=-0.740E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208026813300E+03 -0.47406E-04 -0.57458E-03 736 0.279E-01 0.246E-02
DAV: 2 -0.208026831735E+03 -0.18435E-04 -0.22092E-04 856 0.480E-02 0.130E-02
DAV: 3 -0.208026831178E+03 0.55651E-06 -0.69214E-06 432 0.121E-02
114 F= -.20802683E+03 E0= -.20802751E+03 d E =-.772346E-03
curvature: -1.11 expect dE=-0.168E-02 dE for cont linesearch -0.227E-04
ZBRENT: increasing intervall
opt : 0.6062 next Energy= -208.026890 (dE=-0.831E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208026777443E+03 0.54292E-04 -0.22092E-02 736 0.549E-01 0.409E-02
DAV: 2 -0.208026848572E+03 -0.71129E-04 -0.79897E-04 864 0.897E-02 0.224E-02
DAV: 3 -0.208026846259E+03 0.23136E-05 -0.17603E-05 552 0.180E-02
115 F= -.20802685E+03 E0= -.20802752E+03 d E =-.787426E-03
curvature: -2.88 expect dE=-0.865E-02 dE for cont linesearch -0.255E-04
trial: gam= 1.32056 g(F)= 0.300E-02 g(S)= 0.000E+00 ort =-0.367E-03 (trialstep = 0.216E+00)
search vector abs. value= 0.286E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208027032290E+03 -0.18372E-03 -0.87047E-02 736 0.107E+00 0.756E-02
DAV: 2 -0.208027301726E+03 -0.26944E-03 -0.29975E-03 848 0.172E-01 0.402E-02
DAV: 3 -0.208027296030E+03 0.56959E-05 -0.71907E-05 888 0.305E-02
116 F= -.20802730E+03 E0= -.20802797E+03 d E =-.449771E-03
trial-energy change: -0.000450 1 .order -0.000435 -0.000545 -0.000325
step: 0.5372(harm= 0.5372) dis= 0.00711 next Energy= -208.027523 (dE=-0.677E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208027019907E+03 0.28182E-03 -0.19115E-01 736 0.158E+00 0.113E-01
DAV: 2 -0.208027595103E+03 -0.57520E-03 -0.64314E-03 836 0.253E-01 0.613E-02
DAV: 3 -0.208027582441E+03 0.12663E-04 -0.15904E-04 928 0.455E-02 0.378E-02
DAV: 4 -0.208027583279E+03 -0.83851E-06 -0.55108E-05 720 0.333E-02
117 F= -.20802758E+03 E0= -.20802826E+03 d E =-.737020E-03
curvature: -3.05 expect dE=-0.832E-02 dE for cont linesearch -0.102E-06
trial: gam= 0.38376 g(F)= 0.273E-02 g(S)= 0.000E+00 ort = 0.309E-04 (trialstep = 0.280E+00)
search vector abs. value= 0.696E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208027966538E+03 -0.38410E-03 -0.43152E-02 736 0.735E-01 0.577E-02
DAV: 2 -0.208028125452E+03 -0.15891E-03 -0.18953E-03 864 0.132E-01 0.341E-02
DAV: 3 -0.208028116325E+03 0.91270E-05 -0.81929E-05 872 0.347E-02
118 F= -.20802812E+03 E0= -.20802879E+03 d E =-.533046E-03
trial-energy change: -0.000533 1 .order -0.000523 -0.000769 -0.000277
step: 0.4389(harm= 0.4389) dis= 0.00276 next Energy= -208.028185 (dE=-0.601E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208028151834E+03 -0.26383E-04 -0.13488E-02 736 0.411E-01 0.359E-02
DAV: 2 -0.208028189130E+03 -0.37296E-04 -0.50877E-04 872 0.698E-02 0.230E-02
DAV: 3 -0.208028185178E+03 0.39517E-05 -0.32660E-05 688 0.232E-02
119 F= -.20802819E+03 E0= -.20802886E+03 d E =-.601899E-03
curvature: -0.56 expect dE=-0.114E-02 dE for cont linesearch -0.354E-06
trial: gam= 0.81593 g(F)= 0.204E-02 g(S)= 0.000E+00 ort =-0.665E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.657E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208028607087E+03 -0.41796E-03 -0.23142E-02 736 0.551E-01 0.484E-02
DAV: 2 -0.208028675238E+03 -0.68151E-04 -0.76197E-04 872 0.889E-02 0.263E-02
DAV: 3 -0.208028672104E+03 0.31344E-05 -0.28832E-05 688 0.216E-02
120 F= -.20802867E+03 E0= -.20802935E+03 d E =-.486926E-03
trial-energy change: -0.000487 1 .order -0.000483 -0.000621 -0.000346
step: 0.7039(harm= 0.7039) dis= 0.00389 next Energy= -208.028885 (dE=-0.700E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208028787565E+03 -0.11233E-03 -0.36248E-02 736 0.690E-01 0.610E-02
DAV: 2 -0.208028891471E+03 -0.10391E-03 -0.11745E-03 872 0.111E-01 0.327E-02
DAV: 3 -0.208028887116E+03 0.43550E-05 -0.49562E-05 808 0.276E-02
121 F= -.20802889E+03 E0= -.20802956E+03 d E =-.701938E-03
curvature: -1.16 expect dE=-0.183E-02 dE for cont linesearch -0.345E-06
trial: gam= 0.70340 g(F)= 0.157E-02 g(S)= 0.000E+00 ort =-0.442E-04 (trialstep = 0.390E+00)
search vector abs. value= 0.476E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208029047839E+03 -0.15637E-03 -0.65560E-02 736 0.943E-01 0.708E-02
DAV: 2 -0.208029283124E+03 -0.23528E-03 -0.26799E-03 848 0.162E-01 0.400E-02
DAV: 3 -0.208029270270E+03 0.12854E-04 -0.79673E-05 904 0.365E-02 0.246E-02
DAV: 4 -0.208029268647E+03 0.16224E-05 -0.34457E-05 648 0.237E-02
122 F= -.20802927E+03 E0= -.20802995E+03 d E =-.381531E-03
trial-energy change: -0.000382 1 .order -0.000359 -0.000603 -0.000116
step: 0.4834(harm= 0.4834) dis= 0.00213 next Energy= -208.029260 (dE=-0.373E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208029278053E+03 -0.77834E-05 -0.37069E-03 744 0.223E-01 0.189E-02
DAV: 2 -0.208029290278E+03 -0.12225E-04 -0.14826E-04 832 0.393E-02 0.102E-02
DAV: 3 -0.208029289598E+03 0.67958E-06 -0.49327E-06 404 0.103E-02
123 F= -.20802929E+03 E0= -.20802997E+03 d E =-.402482E-03
curvature: -0.75 expect dE=-0.703E-03 dE for cont linesearch -0.113E-05
trial: gam= 0.54171 g(F)= 0.943E-03 g(S)= 0.000E+00 ort = 0.848E-04 (trialstep = 0.409E+00)
search vector abs. value= 0.243E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208029483065E+03 -0.19279E-03 -0.35978E-02 736 0.669E-01 0.505E-02
DAV: 2 -0.208029605339E+03 -0.12227E-03 -0.14015E-03 844 0.115E-01 0.273E-02
DAV: 3 -0.208029601383E+03 0.39560E-05 -0.48612E-05 848 0.242E-02
124 F= -.20802960E+03 E0= -.20803028E+03 d E =-.311785E-03
trial-energy change: -0.000312 1 .order -0.000309 -0.000405 -0.000213
step: 0.8637(harm= 0.8637) dis= 0.00279 next Energy= -208.029717 (dE=-0.427E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208029590224E+03 0.15115E-04 -0.44154E-02 736 0.741E-01 0.582E-02
DAV: 2 -0.208029727489E+03 -0.13727E-03 -0.16191E-03 856 0.124E-01 0.333E-02
DAV: 3 -0.208029722044E+03 0.54458E-05 -0.67615E-05 880 0.291E-02
125 F= -.20802972E+03 E0= -.20803040E+03 d E =-.432445E-03
curvature: -1.06 expect dE=-0.202E-02 dE for cont linesearch -0.268E-06
trial: gam= 2.09201 g(F)= 0.190E-02 g(S)= 0.000E+00 ort =-0.248E-04 (trialstep = 0.977E-01)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208029880117E+03 -0.15263E-03 -0.67792E-03 736 0.296E-01 0.261E-02
DAV: 2 -0.208029895871E+03 -0.15754E-04 -0.18757E-04 840 0.447E-02 0.152E-02
DAV: 3 -0.208029895844E+03 0.26786E-07 -0.56079E-06 416 0.102E-02
126 F= -.20802990E+03 E0= -.20803057E+03 d E =-.173801E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000174 1 .order -0.000172 -0.000181 -0.000163
step: 0.3909(harm= 0.9756) dis= 0.00261 next Energy= -208.030626 (dE=-0.904E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208030098767E+03 -0.20290E-03 -0.61734E-02 736 0.893E-01 0.670E-02
DAV: 2 -0.208030274866E+03 -0.17610E-03 -0.19893E-03 832 0.142E-01 0.351E-02
DAV: 3 -0.208030268290E+03 0.65764E-05 -0.34066E-05 832 0.241E-02
127 F= -.20803027E+03 E0= -.20803094E+03 d E =-.546246E-03
curvature: -1.82 expect dE=-0.171E-02 dE for cont linesearch -0.123E-03
ZBRENT: increasing intervall
opt : 0.9772 next Energy= -208.030367 (dE=-0.645E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208029697374E+03 0.57749E-03 -0.24602E-01 736 0.178E+00 0.135E-01
DAV: 2 -0.208030378085E+03 -0.68071E-03 -0.77882E-03 832 0.282E-01 0.691E-02
DAV: 3 -0.208030360075E+03 0.18011E-04 -0.16612E-04 984 0.491E-02 0.442E-02
DAV: 4 -0.208030369069E+03 -0.89943E-05 -0.17697E-04 856 0.574E-02 0.155E-02
DAV: 5 -0.208030371119E+03 -0.20501E-05 -0.52267E-05 656 0.251E-02
128 F= -.20803037E+03 E0= -.20803105E+03 d E =-.649075E-03
curvature: -1.45 expect dE=-0.360E-02 dE for cont linesearch -0.489E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7347 next Energy= -208.030450 (dE=-0.728E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208030319556E+03 0.49513E-04 -0.42403E-02 736 0.740E-01 0.524E-02
DAV: 2 -0.208030438798E+03 -0.11924E-03 -0.13249E-03 832 0.116E-01 0.291E-02
DAV: 3 -0.208030433782E+03 0.50157E-05 -0.21963E-05 672 0.193E-02
129 F= -.20803043E+03 E0= -.20803111E+03 d E =-.711739E-03
curvature: -2.33 expect dE=-0.324E-02 dE for cont linesearch -0.301E-06
trial: gam= 0.63869 g(F)= 0.139E-02 g(S)= 0.000E+00 ort = 0.401E-04 (trialstep = 0.225E+00)
search vector abs. value= 0.652E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208030590189E+03 -0.15139E-03 -0.29744E-02 736 0.616E-01 0.463E-02
DAV: 2 -0.208030698846E+03 -0.10866E-03 -0.12019E-03 832 0.106E-01 0.249E-02
DAV: 3 -0.208030691876E+03 0.69696E-05 -0.19266E-05 592 0.178E-02
130 F= -.20803069E+03 E0= -.20803137E+03 d E =-.258094E-03
trial-energy change: -0.000258 1 .order -0.000260 -0.000318 -0.000201
step: 0.6105(harm= 0.6105) dis= 0.00336 next Energy= -208.030866 (dE=-0.432E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208030587079E+03 0.11177E-03 -0.83430E-02 736 0.103E+00 0.821E-02
DAV: 2 -0.208030840235E+03 -0.25316E-03 -0.29413E-03 832 0.168E-01 0.401E-02
DAV: 3 -0.208030829467E+03 0.10767E-04 -0.72276E-05 936 0.302E-02 0.254E-02
DAV: 4 -0.208030828297E+03 0.11703E-05 -0.51327E-05 744 0.289E-02
131 F= -.20803083E+03 E0= -.20803150E+03 d E =-.394515E-03
curvature: -1.41 expect dE=-0.248E-02 dE for cont linesearch -0.162E-04
ZBRENT: interpolating
opt : 0.5200 next Energy= -208.030841 (dE=-0.407E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208030816141E+03 0.13327E-04 -0.46136E-03 736 0.243E-01 0.166E-02
DAV: 2 -0.208030832483E+03 -0.16343E-04 -0.17809E-04 800 0.410E-02 0.102E-02
DAV: 3 -0.208030831445E+03 0.10385E-05 -0.33390E-06 396 0.718E-03
132 F= -.20803083E+03 E0= -.20803151E+03 d E =-.397663E-03
curvature: -1.08 expect dE=-0.138E-02 dE for cont linesearch -0.127E-05
trial: gam= 0.87594 g(F)= 0.129E-02 g(S)= 0.000E+00 ort = 0.877E-04 (trialstep = 0.284E+00)
search vector abs. value= 0.644E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208031017601E+03 -0.18512E-03 -0.42480E-02 736 0.731E-01 0.519E-02
DAV: 2 -0.208031155862E+03 -0.13826E-03 -0.15303E-03 840 0.121E-01 0.284E-02
DAV: 3 -0.208031150065E+03 0.57973E-05 -0.39246E-05 832 0.238E-02
133 F= -.20803115E+03 E0= -.20803183E+03 d E =-.318620E-03
trial-energy change: -0.000319 1 .order -0.000317 -0.000387 -0.000247
step: 0.7855(harm= 0.7855) dis= 0.00350 next Energy= -208.031367 (dE=-0.535E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208031017661E+03 0.13820E-03 -0.13044E-01 736 0.128E+00 0.943E-02
DAV: 2 -0.208031406149E+03 -0.38849E-03 -0.43888E-03 848 0.206E-01 0.528E-02
DAV: 3 -0.208031390554E+03 0.15595E-04 -0.13199E-04 968 0.435E-02 0.322E-02
DAV: 4 -0.208031390676E+03 -0.12190E-06 -0.42565E-05 680 0.278E-02
134 F= -.20803139E+03 E0= -.20803207E+03 d E =-.559231E-03
curvature: -1.86 expect dE=-0.196E-02 dE for cont linesearch -0.426E-07
trial: gam= 0.91556 g(F)= 0.106E-02 g(S)= 0.000E+00 ort =-0.122E-04 (trialstep = 0.384E+00)
search vector abs. value= 0.643E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208031525051E+03 -0.13450E-03 -0.64108E-02 736 0.887E-01 0.708E-02
DAV: 2 -0.208031716054E+03 -0.19100E-03 -0.22106E-03 832 0.146E-01 0.366E-02
DAV: 3 -0.208031708361E+03 0.76932E-05 -0.43362E-05 880 0.272E-02
135 F= -.20803171E+03 E0= -.20803239E+03 d E =-.317685E-03
trial-energy change: -0.000318 1 .order -0.000305 -0.000402 -0.000207
step: 0.7929(harm= 0.7929) dis= 0.00349 next Energy= -208.031806 (dE=-0.415E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208031590102E+03 0.12595E-03 -0.71071E-02 736 0.934E-01 0.746E-02
DAV: 2 -0.208031783587E+03 -0.19348E-03 -0.22743E-03 832 0.149E-01 0.382E-02
DAV: 3 -0.208031779686E+03 0.39009E-05 -0.57688E-05 920 0.279E-02
136 F= -.20803178E+03 E0= -.20803246E+03 d E =-.389010E-03
curvature: -2.44 expect dE=-0.334E-02 dE for cont linesearch -0.879E-05
trial: gam= 1.51544 g(F)= 0.137E-02 g(S)= 0.000E+00 ort =-0.152E-03 (trialstep = 0.191E+00)
search vector abs. value= 0.157E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208031845292E+03 -0.61706E-04 -0.46528E-02 736 0.741E-01 0.589E-02
DAV: 2 -0.208031970919E+03 -0.12563E-03 -0.14953E-03 832 0.118E-01 0.309E-02
DAV: 3 -0.208031969343E+03 0.15755E-05 -0.50544E-05 856 0.236E-02
137 F= -.20803197E+03 E0= -.20803265E+03 d E =-.189657E-03
trial-energy change: -0.000190 1 .order -0.000186 -0.000218 -0.000154
step: 0.6500(harm= 0.6500) dis= 0.00542 next Energy= -208.032150 (dE=-0.370E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208031391457E+03 0.57946E-03 -0.27112E-01 736 0.179E+00 0.136E-01
DAV: 2 -0.208032191990E+03 -0.80053E-03 -0.92118E-03 824 0.289E-01 0.731E-02
DAV: 3 -0.208032162414E+03 0.29576E-04 -0.21536E-04 904 0.521E-02 0.468E-02
DAV: 4 -0.208032167019E+03 -0.46056E-05 -0.19984E-04 864 0.564E-02 0.164E-02
DAV: 5 -0.208032171807E+03 -0.47877E-05 -0.61969E-05 688 0.255E-02
138 F= -.20803217E+03 E0= -.20803285E+03 d E =-.392121E-03
curvature: -4.47 expect dE=-0.888E-02 dE for cont linesearch -0.468E-06
trial: gam= 0.92392 g(F)= 0.198E-02 g(S)= 0.000E+00 ort =-0.405E-04 (trialstep = 0.283E+00)
search vector abs. value= 0.153E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208032306942E+03 -0.13992E-03 -0.90193E-02 736 0.107E+00 0.817E-02
DAV: 2 -0.208032604476E+03 -0.29753E-03 -0.33667E-03 836 0.182E-01 0.437E-02
DAV: 3 -0.208032591011E+03 0.13466E-04 -0.80522E-05 880 0.362E-02 0.283E-02
DAV: 4 -0.208032592947E+03 -0.19368E-05 -0.83366E-05 776 0.359E-02
139 F= -.20803259E+03 E0= -.20803327E+03 d E =-.421140E-03
trial-energy change: -0.000421 1 .order -0.000374 -0.000551 -0.000197
step: 0.3610(harm= 0.4407) dis= 0.00314 next Energy= -208.032621 (dE=-0.449E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208032640937E+03 -0.49927E-04 -0.70633E-03 736 0.299E-01 0.276E-02
DAV: 2 -0.208032661646E+03 -0.20709E-04 -0.27665E-04 856 0.544E-02 0.138E-02
DAV: 3 -0.208032661179E+03 0.46723E-06 -0.12555E-05 452 0.139E-02
140 F= -.20803266E+03 E0= -.20803334E+03 d E =-.489372E-03
curvature: -1.29 expect dE=-0.969E-03 dE for cont linesearch -0.514E-04
ZBRENT: increasing intervall
opt : 0.5169 next Energy= -208.032796 (dE=-0.624E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208032656551E+03 0.50951E-05 -0.27036E-02 736 0.588E-01 0.450E-02
DAV: 2 -0.208032737391E+03 -0.80840E-04 -0.92499E-04 852 0.959E-02 0.245E-02
DAV: 3 -0.208032733956E+03 0.34344E-05 -0.21703E-05 544 0.192E-02
141 F= -.20803273E+03 E0= -.20803341E+03 d E =-.562149E-03
curvature: -3.39 expect dE=-0.374E-02 dE for cont linesearch -0.111E-04
ZBRENT: extrapolating
opt : 0.5795 next Energy= -208.032741 (dE=-0.569E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208032731557E+03 0.58331E-05 -0.41925E-03 736 0.232E-01 0.196E-02
DAV: 2 -0.208032741159E+03 -0.96014E-05 -0.12041E-04 824 0.356E-02 0.105E-02
DAV: 3 -0.208032741323E+03 -0.16363E-06 -0.53524E-06 404 0.899E-03
142 F= -.20803274E+03 E0= -.20803342E+03 d E =-.569515E-03
curvature: -2.14 expect dE=-0.308E-02 dE for cont linesearch -0.467E-08
trial: gam= 0.80913 g(F)= 0.144E-02 g(S)= 0.000E+00 ort =-0.577E-05 (trialstep = 0.342E+00)
search vector abs. value= 0.114E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208032846068E+03 -0.10491E-03 -0.98468E-02 736 0.109E+00 0.855E-02
DAV: 2 -0.208033145348E+03 -0.29928E-03 -0.33186E-03 820 0.175E-01 0.416E-02
DAV: 3 -0.208033137119E+03 0.82284E-05 -0.47467E-05 872 0.270E-02
143 F= -.20803314E+03 E0= -.20803381E+03 d E =-.395797E-03
trial-energy change: -0.000396 1 .order -0.000398 -0.000491 -0.000306
step: 0.9071(harm= 0.9071) dis= 0.00657 next Energy= -208.033391 (dE=-0.650E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208032591244E+03 0.55410E-03 -0.26488E-01 736 0.178E+00 0.142E-01
DAV: 2 -0.208033351708E+03 -0.76046E-03 -0.85721E-03 832 0.283E-01 0.663E-02
DAV: 3 -0.208033340967E+03 0.10741E-04 -0.15051E-04 936 0.445E-02 0.418E-02
DAV: 4 -0.208033349513E+03 -0.85459E-05 -0.14760E-04 864 0.510E-02 0.137E-02
DAV: 5 -0.208033351763E+03 -0.22503E-05 -0.48953E-05 664 0.223E-02
144 F= -.20803335E+03 E0= -.20803403E+03 d E =-.610441E-03
curvature: -3.62 expect dE=-0.555E-02 dE for cont linesearch -0.954E-05
trial: gam= 1.17155 g(F)= 0.153E-02 g(S)= 0.000E+00 ort =-0.174E-03 (trialstep = 0.310E+00)
search vector abs. value= 0.168E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208033112923E+03 0.23659E-03 -0.16125E-01 736 0.138E+00 0.102E-01
DAV: 2 -0.208033643683E+03 -0.53076E-03 -0.60183E-03 804 0.233E-01 0.515E-02
DAV: 3 -0.208033631215E+03 0.12468E-04 -0.14070E-04 920 0.420E-02 0.340E-02
DAV: 4 -0.208033630050E+03 0.11649E-05 -0.78043E-05 784 0.375E-02
145 F= -.20803363E+03 E0= -.20803430E+03 d E =-.278287E-03
trial-energy change: -0.000278 1 .order -0.000233 -0.000411 -0.000055
step: 0.3357(harm= 0.3573) dis= 0.00364 next Energy= -208.033632 (dE=-0.281E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208033642894E+03 -0.11679E-04 -0.12086E-03 752 0.119E-01 0.168E-02
DAV: 2 -0.208033643308E+03 -0.41339E-06 -0.51496E-05 688 0.265E-02
146 F= -.20803364E+03 E0= -.20803432E+03 d E =-.291545E-03
curvature: -1.80 expect dE=-0.152E-02 dE for cont linesearch -0.263E-04
ZBRENT: increasing intervall
opt : 0.3881 next Energy= -208.033686 (dE=-0.334E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208033646147E+03 -0.32528E-05 -0.45312E-03 736 0.231E-01 0.182E-02
DAV: 2 -0.208033660587E+03 -0.14440E-04 -0.16238E-04 816 0.379E-02 0.101E-02
DAV: 3 -0.208033660122E+03 0.46505E-06 -0.24735E-06 392 0.627E-03
147 F= -.20803366E+03 E0= -.20803433E+03 d E =-.308359E-03
curvature: -2.92 expect dE=-0.277E-02 dE for cont linesearch -0.116E-04
ZBRENT: increasing intervall
opt : 0.4929 next Energy= -208.033662 (dE=-0.311E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208033613835E+03 0.46752E-04 -0.18180E-02 736 0.464E-01 0.340E-02
DAV: 2 -0.208033668984E+03 -0.55149E-04 -0.63452E-04 824 0.762E-02 0.172E-02
DAV: 3 -0.208033667800E+03 0.11844E-05 -0.16285E-05 536 0.147E-02
148 F= -.20803367E+03 E0= -.20803434E+03 d E =-.316036E-03
curvature: -0.56 expect dE=-0.726E-03 dE for cont linesearch -0.212E-06
trial: gam= 0.71379 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.800E-04 (trialstep = 0.346E+00)
search vector abs. value= 0.976E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208033794264E+03 -0.12528E-03 -0.80194E-02 736 0.978E-01 0.772E-02
DAV: 2 -0.208034033676E+03 -0.23941E-03 -0.27095E-03 840 0.159E-01 0.399E-02
DAV: 3 -0.208034026083E+03 0.75928E-05 -0.47153E-05 880 0.262E-02
149 F= -.20803403E+03 E0= -.20803470E+03 d E =-.358283E-03
trial-energy change: -0.000358 1 .order -0.000364 -0.000431 -0.000297
step: 1.1163(harm= 1.1163) dis= 0.00782 next Energy= -208.034363 (dE=-0.695E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208033173023E+03 0.86065E-03 -0.39539E-01 736 0.217E+00 0.172E-01
DAV: 2 -0.208034336154E+03 -0.11631E-02 -0.13295E-02 840 0.354E-01 0.849E-02
DAV: 3 -0.208034312275E+03 0.23879E-04 -0.27601E-04 928 0.597E-02 0.549E-02
DAV: 4 -0.208034326097E+03 -0.13822E-04 -0.31770E-04 872 0.729E-02 0.211E-02
DAV: 5 -0.208034328028E+03 -0.19306E-05 -0.88800E-05 728 0.318E-02
150 F= -.20803433E+03 E0= -.20803500E+03 d E =-.660228E-03
curvature: -4.38 expect dE=-0.722E-02 dE for cont linesearch -0.964E-05
trial: gam= 1.46801 g(F)= 0.165E-02 g(S)= 0.000E+00 ort =-0.147E-03 (trialstep = 0.219E+00)
search vector abs. value= 0.223E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208034328045E+03 -0.19473E-05 -0.74248E-02 736 0.931E-01 0.749E-02
DAV: 2 -0.208034586398E+03 -0.25835E-03 -0.28911E-03 840 0.160E-01 0.398E-02
DAV: 3 -0.208034573663E+03 0.12735E-04 -0.49702E-05 848 0.322E-02 0.262E-02
DAV: 4 -0.208034581034E+03 -0.73713E-05 -0.13685E-04 808 0.450E-02 0.147E-02
DAV: 5 -0.208034579822E+03 0.12120E-05 -0.27526E-05 584 0.184E-02
151 F= -.20803458E+03 E0= -.20803525E+03 d E =-.251794E-03
trial-energy change: -0.000252 1 .order -0.000230 -0.000315 -0.000145
step: 0.4078(harm= 0.4078) dis= 0.00444 next Energy= -208.034620 (dE=-0.292E-03)
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208034480405E+03 0.10063E-03 -0.54672E-02 736 0.799E-01 0.634E-02
DAV: 2 -0.208034666253E+03 -0.18585E-03 -0.20773E-03 840 0.136E-01 0.337E-02
DAV: 3 -0.208034657787E+03 0.84658E-05 -0.33539E-05 784 0.258E-02
152 F= -.20803466E+03 E0= -.20803533E+03 d E =-.329759E-03
curvature: -3.17 expect dE=-0.267E-02 dE for cont linesearch -0.664E-05
ZBRENT: extrapolating
opt : 0.4991 next Energy= -208.034668 (dE=-0.340E-03)
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208034630644E+03 0.35609E-04 -0.12149E-02 736 0.378E-01 0.336E-02
DAV: 2 -0.208034656063E+03 -0.25419E-04 -0.35044E-04 848 0.595E-02 0.157E-02
DAV: 3 -0.208034658339E+03 -0.22763E-05 -0.30814E-05 680 0.184E-02
153 F= -.20803466E+03 E0= -.20803533E+03 d E =-.330311E-03
curvature: -4.70 expect dE=-0.566E-02 dE for cont linesearch -0.117E-04
trial: gam= 0.70014 g(F)= 0.120E-02 g(S)= 0.000E+00 ort =-0.235E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.118E-01
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.208034698356E+03 -0.42293E-04 -0.72216E-02 736 0.925E-01 0.719E-02
DAV: 2 -0.208034919717E+03 -0.22136E-03 -0.24473E-03 836 0.149E-01 0.374E-02
DAV: 3 -0.208034912967E+03 0.67508E-05 -0.48966E-05 864 0.279E-02