Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC H
POSCAR found : 3 types and 72 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 48 x 112 x 30...
creating 32 CUFFT plans with grid size 48 x 112 x 30...
creating 32 CUFFT plans with grid size 48 x 112 x 30...
creating 32 CUFFT plans with grid size 48 x 112 x 30...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.122008296793E+04 0.12201E+04 -0.10037E+05 1400 0.109E+03
DAV: 2 -0.385161194965E+03 -0.16052E+04 -0.15319E+04 1756 0.248E+02
DAV: 3 -0.558498599784E+03 -0.17334E+03 -0.17079E+03 1696 0.799E+01
DAV: 4 -0.567627845302E+03 -0.91292E+01 -0.91022E+01 1856 0.197E+01
DAV: 5 -0.567945783769E+03 -0.31794E+00 -0.31762E+00 1808 0.341E+00 0.503E+01
DAV: 6 -0.499992740738E+03 0.67953E+02 -0.23734E+02 1528 0.253E+01 0.228E+01
DAV: 7 -0.499401380491E+03 0.59136E+00 -0.33011E+01 1800 0.102E+01 0.123E+01
DAV: 8 -0.497433453577E+03 0.19679E+01 -0.88436E+00 1776 0.730E+00 0.699E+00
DAV: 9 -0.497297941629E+03 0.13551E+00 -0.40065E+00 1592 0.381E+00 0.295E+00
DAV: 10 -0.497226575283E+03 0.71366E-01 -0.28887E+00 1672 0.406E+00 0.169E+00
DAV: 11 -0.497090014646E+03 0.13656E+00 -0.34633E-01 1600 0.205E+00 0.114E+00
DAV: 12 -0.497071108576E+03 0.18906E-01 -0.17601E-01 1832 0.999E-01 0.869E-01
DAV: 13 -0.497069231201E+03 0.18774E-02 -0.56506E-02 1600 0.528E-01 0.614E-01
DAV: 14 -0.497065036742E+03 0.41945E-02 -0.14331E-02 1688 0.241E-01 0.401E-01
DAV: 15 -0.497061802976E+03 0.32338E-02 -0.13757E-02 1768 0.215E-01 0.233E-01
DAV: 16 -0.497061389972E+03 0.41300E-03 -0.72717E-03 1608 0.148E-01 0.147E-01
DAV: 17 -0.497061786944E+03 -0.39697E-03 -0.19700E-03 1584 0.114E-01 0.101E-01
DAV: 18 -0.497062780191E+03 -0.99325E-03 -0.18595E-03 1560 0.926E-02 0.735E-02
DAV: 19 -0.497064755269E+03 -0.19751E-02 -0.10817E-03 1616 0.625E-02 0.534E-02
DAV: 20 -0.497065962729E+03 -0.12075E-02 -0.41629E-04 1640 0.541E-02 0.610E-02
DAV: 21 -0.497066984204E+03 -0.10215E-02 -0.41619E-04 1624 0.548E-02 0.350E-02
DAV: 22 -0.497067425765E+03 -0.44156E-03 -0.21947E-04 1592 0.318E-02 0.229E-02
DAV: 23 -0.497067709157E+03 -0.28339E-03 -0.10526E-04 1456 0.204E-02 0.180E-02
DAV: 24 -0.497067810569E+03 -0.10141E-03 -0.60935E-05 1392 0.141E-02 0.115E-02
DAV: 25 -0.497067860654E+03 -0.50085E-04 -0.11738E-05 1000 0.753E-03 0.573E-03
DAV: 26 -0.497067898496E+03 -0.37842E-04 -0.10916E-05 1136 0.776E-03 0.386E-03
DAV: 27 -0.497067916209E+03 -0.17713E-04 -0.47440E-06 992 0.460E-03 0.249E-03
DAV: 28 -0.497067923745E+03 -0.75357E-05 -0.15178E-06 992 0.210E-03
1 F= -.49706792E+03 E0= -.49707495E+03 d E =-.497068E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.704E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.704E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.501047238941E+03 -0.39793E+01 -0.28836E+02 1408 0.413E+01 0.696E+00
DAV: 2 -0.501150314347E+03 -0.10308E+00 -0.82654E+00 1616 0.694E+00 0.280E+00
DAV: 3 -0.501054008853E+03 0.96305E-01 -0.13257E+00 1640 0.253E+00 0.156E+00
DAV: 4 -0.501048793655E+03 0.52152E-02 -0.38832E-01 1744 0.138E+00 0.122E+00
DAV: 5 -0.501027685954E+03 0.21108E-01 -0.17454E-01 1688 0.100E+00 0.642E-01
DAV: 6 -0.501027412159E+03 0.27380E-03 -0.43916E-02 1592 0.563E-01 0.290E-01
DAV: 7 -0.501027780994E+03 -0.36884E-03 -0.12803E-02 1576 0.234E-01 0.176E-01
DAV: 8 -0.501027819859E+03 -0.38865E-04 -0.22825E-03 1624 0.110E-01 0.933E-02
DAV: 9 -0.501027943649E+03 -0.12379E-03 -0.43977E-04 1552 0.561E-02 0.338E-02
DAV: 10 -0.501028012306E+03 -0.68657E-04 -0.13282E-04 1656 0.280E-02 0.197E-02
DAV: 11 -0.501028064793E+03 -0.52487E-04 -0.33540E-05 1304 0.145E-02 0.109E-02
DAV: 12 -0.501028095572E+03 -0.30779E-04 -0.10034E-05 1104 0.774E-03 0.437E-03
DAV: 13 -0.501028128938E+03 -0.33366E-04 -0.63016E-06 1064 0.541E-03 0.223E-03
DAV: 14 -0.501028150056E+03 -0.21118E-04 -0.19694E-06 1008 0.296E-03 0.179E-03
DAV: 15 -0.501028173917E+03 -0.23861E-04 -0.29648E-06 1072 0.246E-03 0.105E-03
DAV: 16 -0.501028192208E+03 -0.18292E-04 -0.24531E-06 1064 0.220E-03 0.586E-04
DAV: 17 -0.501028199553E+03 -0.73446E-05 -0.13924E-06 1048 0.155E-03
2 F= -.50102820E+03 E0= -.50104514E+03 d E =-.396028E+01
trial-energy change: -3.960276 1 .order -3.742909 -7.037026 -0.448792
step: 1.0563(harm= 1.0681) dis= 0.17645 next Energy= -501.040881 (dE=-0.397E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.501041040779E+03 -0.12849E-01 -0.93549E-01 1424 0.242E+00 0.324E-01
DAV: 2 -0.501041591189E+03 -0.55041E-03 -0.28410E-02 1648 0.385E-01 0.181E-01
DAV: 3 -0.501041188191E+03 0.40300E-03 -0.32557E-03 1616 0.167E-01 0.116E-01
DAV: 4 -0.501041056993E+03 0.13120E-03 -0.13648E-03 1608 0.120E-01 0.691E-02
DAV: 5 -0.501041038582E+03 0.18411E-04 -0.54444E-04 1560 0.608E-02 0.370E-02
DAV: 6 -0.501041048792E+03 -0.10210E-04 -0.12042E-04 1680 0.252E-02 0.230E-02
DAV: 7 -0.501041050742E+03 -0.19496E-05 -0.25102E-05 1168 0.144E-02
3 F= -.50104105E+03 E0= -.50105863E+03 d E =-.397313E+01
curvature: -0.52 expect dE=-0.208E+01 dE for cont linesearch -0.280E-05
trial: gam= 0.56904 g(F)= 0.401E+01 g(S)= 0.000E+00 ort = 0.617E-02 (trialstep = 0.101E+01)
search vector abs. value= 0.630E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.500681316335E+03 0.35973E+00 -0.22004E+02 1384 0.368E+01 0.585E+00
DAV: 2 -0.501339749431E+03 -0.65843E+00 -0.93014E+00 1632 0.685E+00 0.309E+00
DAV: 3 -0.501256900781E+03 0.82849E-01 -0.67062E-01 1720 0.200E+00 0.209E+00
DAV: 4 -0.501232377275E+03 0.24524E-01 -0.16789E-01 1672 0.111E+00 0.977E-01
DAV: 5 -0.501229911265E+03 0.24660E-02 -0.61806E-02 1600 0.744E-01 0.410E-01
DAV: 6 -0.501229764667E+03 0.14660E-03 -0.18328E-02 1584 0.365E-01 0.184E-01
DAV: 7 -0.501230130204E+03 -0.36554E-03 -0.36981E-03 1688 0.144E-01 0.128E-01
DAV: 8 -0.501230400623E+03 -0.27042E-03 -0.99513E-04 1592 0.740E-02 0.470E-02
DAV: 9 -0.501230540962E+03 -0.14034E-03 -0.16554E-04 1624 0.350E-02 0.203E-02
DAV: 10 -0.501230678421E+03 -0.13746E-03 -0.81277E-05 1576 0.193E-02 0.110E-02
DAV: 11 -0.501230740685E+03 -0.62264E-04 -0.10746E-05 1088 0.819E-03 0.698E-03
DAV: 12 -0.501230827887E+03 -0.87202E-04 -0.17536E-05 1136 0.823E-03 0.484E-03
DAV: 13 -0.501230890782E+03 -0.62895E-04 -0.63065E-06 1064 0.517E-03 0.236E-03
DAV: 14 -0.501230928414E+03 -0.37632E-04 -0.55050E-06 1072 0.384E-03 0.179E-03
DAV: 15 -0.501230956634E+03 -0.28219E-04 -0.37670E-06 1072 0.292E-03 0.950E-04
DAV: 16 -0.501230967689E+03 -0.11056E-04 -0.15388E-06 1048 0.185E-03 0.553E-04
DAV: 17 -0.501230971975E+03 -0.42861E-05 -0.80659E-07 1008 0.120E-03
4 F= -.50123097E+03 E0= -.50123664E+03 d E =-.189921E+00
trial-energy change: -0.189921 1 .order -0.375627 -4.059262 3.308008
step: 0.5190(harm= 0.5572) dis= 0.06481 next Energy= -502.057560 (dE=-0.102E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.501953000150E+03 -0.72203E+00 -0.52317E+01 1396 0.180E+01 0.230E+00
DAV: 2 -0.502068594702E+03 -0.11559E+00 -0.18262E+00 1648 0.305E+00 0.145E+00
DAV: 3 -0.502050777918E+03 0.17817E-01 -0.15033E-01 1664 0.961E-01 0.111E+00
DAV: 4 -0.502046269602E+03 0.45083E-02 -0.41622E-02 1576 0.452E-01 0.671E-01
DAV: 5 -0.502044602761E+03 0.16668E-02 -0.81947E-03 1616 0.215E-01 0.194E-01
DAV: 6 -0.502044640581E+03 -0.37820E-04 -0.27618E-03 1696 0.132E-01 0.739E-02
DAV: 7 -0.502044708022E+03 -0.67441E-04 -0.91538E-04 1632 0.677E-02 0.496E-02
DAV: 8 -0.502044729333E+03 -0.21311E-04 -0.81704E-05 1608 0.232E-02 0.261E-02
DAV: 9 -0.502044768569E+03 -0.39236E-04 -0.37397E-05 1360 0.155E-02 0.102E-02
DAV: 10 -0.502044800616E+03 -0.32046E-04 -0.13819E-05 1088 0.907E-03 0.491E-03
DAV: 11 -0.502044833184E+03 -0.32569E-04 -0.55945E-06 1080 0.537E-03 0.268E-03
DAV: 12 -0.502044858278E+03 -0.25094E-04 -0.28393E-06 1024 0.336E-03 0.209E-03
DAV: 13 -0.502044871695E+03 -0.13416E-04 -0.16394E-06 992 0.255E-03 0.129E-03
DAV: 14 -0.502044883939E+03 -0.12244E-04 -0.21757E-06 1000 0.214E-03 0.769E-04
DAV: 15 -0.502044885509E+03 -0.15703E-05 -0.56372E-07 1000 0.132E-03
5 F= -.50204489E+03 E0= -.50205536E+03 d E =-.100383E+01
curvature: -0.43 expect dE=-0.815E+00 dE for cont linesearch -0.584E-05
trial: gam= 0.40188 g(F)= 0.188E+01 g(S)= 0.000E+00 ort = 0.921E-02 (trialstep = 0.913E+00)
search vector abs. value= 0.290E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.502435476665E+03 -0.39059E+00 -0.11258E+02 1408 0.262E+01 0.348E+00
DAV: 2 -0.502610029247E+03 -0.17455E+00 -0.32310E+00 1664 0.416E+00 0.190E+00
DAV: 3 -0.502547908978E+03 0.62120E-01 -0.23103E-01 1664 0.133E+00 0.122E+00
DAV: 4 -0.502537220994E+03 0.10688E-01 -0.12074E-01 1648 0.939E-01 0.637E-01
DAV: 5 -0.502536611403E+03 0.60959E-03 -0.51614E-02 1632 0.600E-01 0.286E-01
DAV: 6 -0.502536590199E+03 0.21204E-04 -0.11085E-02 1592 0.259E-01 0.162E-01
DAV: 7 -0.502536854547E+03 -0.26435E-03 -0.31606E-03 1680 0.120E-01 0.854E-02
DAV: 8 -0.502536909522E+03 -0.54976E-04 -0.50923E-04 1720 0.663E-02 0.429E-02
DAV: 9 -0.502537023354E+03 -0.11383E-03 -0.28885E-04 1560 0.432E-02 0.230E-02
DAV: 10 -0.502537113181E+03 -0.89827E-04 -0.76491E-05 1592 0.203E-02 0.777E-03
DAV: 11 -0.502537162536E+03 -0.49355E-04 -0.15186E-05 1072 0.933E-03 0.561E-03
DAV: 12 -0.502537225344E+03 -0.62808E-04 -0.85040E-06 1088 0.546E-03 0.308E-03
DAV: 13 -0.502537273872E+03 -0.48528E-04 -0.73716E-06 1080 0.435E-03 0.194E-03
DAV: 14 -0.502537305348E+03 -0.31477E-04 -0.67936E-06 1112 0.388E-03 0.170E-03
DAV: 15 -0.502537317828E+03 -0.12479E-04 -0.19903E-06 1056 0.297E-03 0.746E-04
DAV: 16 -0.502537323350E+03 -0.55225E-05 -0.11180E-06 1016 0.168E-03
6 F= -.50253732E+03 E0= -.50254061E+03 d E =-.492438E+00
trial-energy change: -0.492438 1 .order -0.443030 -1.718047 0.831987
step: 0.6374(harm= 0.6150) dis= 0.06109 next Energy= -502.661500 (dE=-0.617E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.502653152825E+03 -0.11583E+00 -0.10378E+01 1408 0.801E+00 0.910E-01
DAV: 2 -0.502668230374E+03 -0.15078E-01 -0.28715E-01 1648 0.123E+00 0.576E-01
DAV: 3 -0.502662334019E+03 0.58964E-02 -0.20850E-02 1760 0.388E-01 0.347E-01
DAV: 4 -0.502661213234E+03 0.11208E-02 -0.99092E-03 1648 0.259E-01 0.143E-01
DAV: 5 -0.502661337516E+03 -0.12428E-03 -0.26972E-03 1632 0.131E-01 0.807E-02
DAV: 6 -0.502661329550E+03 0.79665E-05 -0.58475E-04 1680 0.575E-02 0.432E-02
DAV: 7 -0.502661341238E+03 -0.11689E-04 -0.12127E-04 1616 0.262E-02 0.220E-02
DAV: 8 -0.502661349055E+03 -0.78166E-05 -0.23500E-05 1192 0.131E-02
7 F= -.50266135E+03 E0= -.50266558E+03 d E =-.616464E+00
curvature: -0.47 expect dE=-0.334E+00 dE for cont linesearch -0.288E-07
trial: gam= 0.29301 g(F)= 0.708E+00 g(S)= 0.000E+00 ort = 0.421E-03 (trialstep = 0.858E+00)
search vector abs. value= 0.957E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.502726602259E+03 -0.65261E-01 -0.46004E+01 1424 0.168E+01 0.199E+00
DAV: 2 -0.502798903099E+03 -0.72301E-01 -0.12698E+00 1640 0.257E+00 0.117E+00
DAV: 3 -0.502781251782E+03 0.17651E-01 -0.99439E-02 1680 0.772E-01 0.795E-01
DAV: 4 -0.502776436663E+03 0.48151E-02 -0.36224E-02 1632 0.466E-01 0.417E-01
DAV: 5 -0.502775281662E+03 0.11550E-02 -0.13866E-02 1632 0.322E-01 0.176E-01
DAV: 6 -0.502775211801E+03 0.69861E-04 -0.42909E-03 1576 0.187E-01 0.718E-02
DAV: 7 -0.502775236427E+03 -0.24626E-04 -0.13512E-03 1608 0.863E-02 0.445E-02
DAV: 8 -0.502775264925E+03 -0.28498E-04 -0.30672E-04 1608 0.384E-02 0.264E-02
DAV: 9 -0.502775276925E+03 -0.12000E-04 -0.27591E-05 1224 0.144E-02 0.145E-02
DAV: 10 -0.502775301199E+03 -0.24274E-04 -0.28527E-05 1208 0.145E-02 0.602E-03
DAV: 11 -0.502775314418E+03 -0.13219E-04 -0.97915E-06 1016 0.805E-03 0.352E-03
DAV: 12 -0.502775321378E+03 -0.69595E-05 -0.25095E-06 984 0.396E-03
8 F= -.50277532E+03 E0= -.50277748E+03 d E =-.113972E+00
trial-energy change: -0.113972 1 .order -0.129643 -0.607060 0.347774
step: 0.5253(harm= 0.5453) dis= 0.04553 next Energy= -502.843632 (dE=-0.182E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.502838204009E+03 -0.62890E-01 -0.69257E+00 1408 0.652E+00 0.680E-01
DAV: 2 -0.502846853411E+03 -0.86494E-02 -0.16824E-01 1640 0.952E-01 0.442E-01
DAV: 3 -0.502844202401E+03 0.26510E-02 -0.13756E-02 1680 0.291E-01 0.268E-01
DAV: 4 -0.502843476175E+03 0.72623E-03 -0.66879E-03 1608 0.205E-01 0.109E-01
DAV: 5 -0.502843453135E+03 0.23040E-04 -0.22333E-03 1616 0.120E-01 0.570E-02
DAV: 6 -0.502843437377E+03 0.15758E-04 -0.33480E-04 1576 0.545E-02 0.294E-02
DAV: 7 -0.502843442237E+03 -0.48602E-05 -0.17549E-04 1680 0.268E-02 0.152E-02
DAV: 8 -0.502843440595E+03 0.16422E-05 -0.24963E-05 1224 0.153E-02
9 F= -.50284344E+03 E0= -.50284654E+03 d E =-.182092E+00
curvature: -0.37 expect dE=-0.138E+00 dE for cont linesearch -0.553E-06
trial: gam= 0.51820 g(F)= 0.377E+00 g(S)= 0.000E+00 ort = 0.120E-02 (trialstep = 0.791E+00)
search vector abs. value= 0.635E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.502982584236E+03 -0.13914E+00 -0.23344E+01 1376 0.124E+01 0.128E+00
DAV: 2 -0.503000594222E+03 -0.18010E-01 -0.46508E-01 1616 0.163E+00 0.702E-01
DAV: 3 -0.502992881550E+03 0.77127E-02 -0.39765E-02 1664 0.522E-01 0.424E-01
DAV: 4 -0.502991478230E+03 0.14033E-02 -0.17742E-02 1648 0.340E-01 0.205E-01
DAV: 5 -0.502991401397E+03 0.76833E-04 -0.62065E-03 1600 0.199E-01 0.115E-01
DAV: 6 -0.502991407408E+03 -0.60111E-05 -0.11070E-03 1584 0.897E-02 0.518E-02
DAV: 7 -0.502991433958E+03 -0.26550E-04 -0.34914E-04 1672 0.425E-02 0.246E-02
DAV: 8 -0.502991430002E+03 0.39562E-05 -0.62428E-05 1560 0.218E-02
10 F= -.50299143E+03 E0= -.50299402E+03 d E =-.147989E+00
trial-energy change: -0.147989 1 .order -0.148496 -0.298690 0.001698
step: 0.7867(harm= 0.7868) dis= 0.03876 next Energy= -502.991435 (dE=-0.148E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.502991439653E+03 -0.56948E-05 -0.76732E-04 1504 0.712E-02 0.925E-03
DAV: 2 -0.502991441893E+03 -0.22399E-05 -0.18009E-05 1064 0.114E-02
11 F= -.50299144E+03 E0= -.50299407E+03 d E =-.148001E+00
curvature: -0.66 expect dE=-0.173E+00 dE for cont linesearch -0.253E-09
trial: gam= 0.67406 g(F)= 0.262E+00 g(S)= 0.000E+00 ort = 0.156E-04 (trialstep = 0.790E+00)
search vector abs. value= 0.550E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503086444457E+03 -0.95005E-01 -0.20266E+01 1392 0.111E+01 0.109E+00
DAV: 2 -0.503105442917E+03 -0.18998E-01 -0.38038E-01 1656 0.138E+00 0.654E-01
DAV: 3 -0.503099381209E+03 0.60617E-02 -0.25631E-02 1672 0.384E-01 0.404E-01
DAV: 4 -0.503097648232E+03 0.17330E-02 -0.95106E-03 1640 0.232E-01 0.153E-01
DAV: 5 -0.503097768180E+03 -0.11995E-03 -0.22734E-03 1648 0.127E-01 0.705E-02
DAV: 6 -0.503097798910E+03 -0.30730E-04 -0.56919E-04 1584 0.597E-02 0.361E-02
DAV: 7 -0.503097806279E+03 -0.73690E-05 -0.13907E-04 1584 0.300E-02 0.219E-02
DAV: 8 -0.503097817625E+03 -0.11346E-04 -0.50721E-05 1544 0.164E-02 0.982E-03
DAV: 9 -0.503097822314E+03 -0.46886E-05 -0.72531E-06 1024 0.804E-03
12 F= -.50309782E+03 E0= -.50310239E+03 d E =-.106380E+00
trial-energy change: -0.106380 1 .order -0.106110 -0.206707 -0.005512
step: 0.8120(harm= 0.8120) dis= 0.03931 next Energy= -503.097627 (dE=-0.106E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503097892395E+03 -0.74770E-04 -0.15227E-02 1432 0.306E-01 0.287E-02
DAV: 2 -0.503097909396E+03 -0.17001E-04 -0.28164E-04 1656 0.378E-02 0.175E-02
DAV: 3 -0.503097907532E+03 0.18641E-05 -0.18423E-05 1096 0.109E-02
13 F= -.50309791E+03 E0= -.50310251E+03 d E =-.106466E+00
curvature: -0.85 expect dE=-0.228E+00 dE for cont linesearch -0.207E-07
trial: gam= 1.01221 g(F)= 0.267E+00 g(S)= 0.000E+00 ort = 0.115E-03 (trialstep = 0.526E+00)
search vector abs. value= 0.831E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503174981231E+03 -0.77072E-01 -0.10503E+01 1400 0.819E+00 0.814E-01
DAV: 2 -0.503186143948E+03 -0.11163E-01 -0.20730E-01 1712 0.101E+00 0.510E-01
DAV: 3 -0.503183053060E+03 0.30909E-02 -0.13356E-02 1704 0.281E-01 0.298E-01
DAV: 4 -0.503182353703E+03 0.69936E-03 -0.55721E-03 1624 0.171E-01 0.105E-01
DAV: 5 -0.503182405806E+03 -0.52103E-04 -0.11484E-03 1728 0.769E-02 0.499E-02
DAV: 6 -0.503182412793E+03 -0.69866E-05 -0.22639E-04 1704 0.383E-02 0.290E-02
DAV: 7 -0.503182420122E+03 -0.73291E-05 -0.59511E-05 1520 0.192E-02
14 F= -.50318242E+03 E0= -.50318885E+03 d E =-.845126E-01
trial-energy change: -0.084513 1 .order -0.084832 -0.140501 -0.029164
step: 0.6671(harm= 0.6641) dis= 0.04716 next Energy= -503.186319 (dE=-0.884E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503185867261E+03 -0.34545E-02 -0.75476E-01 1400 0.219E+00 0.215E-01
DAV: 2 -0.503186682076E+03 -0.81482E-03 -0.14882E-02 1712 0.271E-01 0.135E-01
DAV: 3 -0.503186465132E+03 0.21694E-03 -0.95769E-04 1712 0.755E-02 0.784E-02
DAV: 4 -0.503186421761E+03 0.43371E-04 -0.40464E-04 1632 0.463E-02 0.266E-02
DAV: 5 -0.503186428793E+03 -0.70323E-05 -0.81998E-05 1472 0.207E-02
15 F= -.50318643E+03 E0= -.50319337E+03 d E =-.885213E-01
curvature: -1.03 expect dE=-0.155E+00 dE for cont linesearch -0.385E-06
trial: gam= 0.55698 g(F)= 0.150E+00 g(S)= 0.000E+00 ort = 0.556E-03 (trialstep = 0.554E+00)
search vector abs. value= 0.408E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503240717188E+03 -0.54295E-01 -0.63018E+00 1376 0.636E+00 0.663E-01
DAV: 2 -0.503246557683E+03 -0.58405E-02 -0.11758E-01 1656 0.776E-01 0.364E-01
DAV: 3 -0.503244497345E+03 0.20603E-02 -0.65148E-03 1696 0.233E-01 0.211E-01
DAV: 4 -0.503244228553E+03 0.26879E-03 -0.50424E-03 1640 0.165E-01 0.777E-02
DAV: 5 -0.503244240519E+03 -0.11966E-04 -0.87126E-04 1608 0.680E-02 0.606E-02
DAV: 6 -0.503244227291E+03 0.13227E-04 -0.20689E-04 1680 0.363E-02 0.317E-02
DAV: 7 -0.503244230436E+03 -0.31452E-05 -0.56725E-05 1504 0.179E-02
16 F= -.50324423E+03 E0= -.50325121E+03 d E =-.578016E-01
trial-energy change: -0.057802 1 .order -0.057568 -0.083290 -0.031845
step: 0.8833(harm= 0.8976) dis= 0.03194 next Energy= -503.253724 (dE=-0.673E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503252959048E+03 -0.87318E-02 -0.22234E+00 1376 0.378E+00 0.393E-01
DAV: 2 -0.503255027619E+03 -0.20686E-02 -0.41696E-02 1656 0.462E-01 0.217E-01
DAV: 3 -0.503254291095E+03 0.73652E-03 -0.23120E-03 1704 0.139E-01 0.126E-01
DAV: 4 -0.503254196739E+03 0.94355E-04 -0.17949E-03 1608 0.979E-02 0.463E-02
DAV: 5 -0.503254202664E+03 -0.59249E-05 -0.30822E-04 1616 0.403E-02 0.359E-02
DAV: 6 -0.503254199716E+03 0.29487E-05 -0.73437E-05 1608 0.217E-02
17 F= -.50325420E+03 E0= -.50326120E+03 d E =-.677709E-01
curvature: -1.22 expect dE=-0.109E+00 dE for cont linesearch -0.271E-04
trial: gam= 0.58119 g(F)= 0.895E-01 g(S)= 0.000E+00 ort = 0.301E-02 (trialstep = 0.620E+00)
search vector abs. value= 0.231E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503281211206E+03 -0.27009E-01 -0.55448E+00 1376 0.569E+00 0.588E-01
DAV: 2 -0.503287252653E+03 -0.60414E-02 -0.11100E-01 1624 0.737E-01 0.360E-01
DAV: 3 -0.503285189270E+03 0.20634E-02 -0.75964E-03 1688 0.223E-01 0.208E-01
DAV: 4 -0.503284823604E+03 0.36567E-03 -0.40423E-03 1608 0.146E-01 0.811E-02
DAV: 5 -0.503284858145E+03 -0.34541E-04 -0.74882E-04 1688 0.631E-02 0.428E-02
DAV: 6 -0.503284857600E+03 0.54483E-06 -0.14506E-04 1728 0.297E-02 0.220E-02
DAV: 7 -0.503284858601E+03 -0.10009E-05 -0.38257E-05 1320 0.147E-02
18 F= -.50328486E+03 E0= -.50329165E+03 d E =-.306589E-01
trial-energy change: -0.030659 1 .order -0.030334 -0.056590 -0.004079
step: 0.6665(harm= 0.6684) dis= 0.01792 next Energy= -503.285011 (dE=-0.308E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503285005052E+03 -0.14745E-03 -0.31319E-02 1400 0.427E-01 0.437E-02
DAV: 2 -0.503285043675E+03 -0.38623E-04 -0.64593E-04 1632 0.561E-02 0.272E-02
DAV: 3 -0.503285033039E+03 0.10637E-04 -0.41383E-05 1496 0.170E-02 0.154E-02
DAV: 4 -0.503285033048E+03 -0.94005E-08 -0.25104E-05 1176 0.121E-02
19 F= -.50328503E+03 E0= -.50329179E+03 d E =-.308333E-01
curvature: -0.84 expect dE=-0.539E-01 dE for cont linesearch -0.308E-06
trial: gam= 0.73635 g(F)= 0.638E-01 g(S)= 0.000E+00 ort = 0.290E-03 (trialstep = 0.629E+00)
search vector abs. value= 0.189E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503306920310E+03 -0.21887E-01 -0.31728E+00 1376 0.445E+00 0.480E-01
DAV: 2 -0.503309864362E+03 -0.29441E-02 -0.58982E-02 1640 0.555E-01 0.285E-01
DAV: 3 -0.503308812830E+03 0.10515E-02 -0.45895E-03 1720 0.179E-01 0.159E-01
DAV: 4 -0.503308708646E+03 0.10418E-03 -0.23333E-03 1648 0.111E-01 0.612E-02
DAV: 5 -0.503308700982E+03 0.76643E-05 -0.31067E-04 1712 0.429E-02 0.338E-02
DAV: 6 -0.503308705113E+03 -0.41312E-05 -0.10790E-04 1592 0.226E-02 0.137E-02
DAV: 7 -0.503308707185E+03 -0.20725E-05 -0.12985E-05 1000 0.942E-03
20 F= -.50330871E+03 E0= -.50331572E+03 d E =-.236741E-01
trial-energy change: -0.023674 1 .order -0.023675 -0.040314 -0.007037
step: 0.7626(harm= 0.7626) dis= 0.01970 next Energy= -503.309452 (dE=-0.244E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503309405448E+03 -0.70033E-03 -0.14237E-01 1392 0.943E-01 0.101E-01
DAV: 2 -0.503309536391E+03 -0.13094E-03 -0.26507E-03 1632 0.118E-01 0.601E-02
DAV: 3 -0.503309490528E+03 0.45863E-04 -0.20947E-04 1744 0.381E-02 0.336E-02
DAV: 4 -0.503309488501E+03 0.20267E-05 -0.10119E-04 1576 0.232E-02 0.128E-02
DAV: 5 -0.503309490459E+03 -0.19572E-05 -0.12253E-05 1024 0.907E-03
21 F= -.50330949E+03 E0= -.50331655E+03 d E =-.244574E-01
curvature: -1.13 expect dE=-0.538E-01 dE for cont linesearch -0.311E-06
trial: gam= 0.73832 g(F)= 0.477E-01 g(S)= 0.000E+00 ort = 0.229E-03 (trialstep = 0.656E+00)
search vector abs. value= 0.151E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503329922716E+03 -0.20434E-01 -0.24862E+00 1376 0.390E+00 0.418E-01
DAV: 2 -0.503332626119E+03 -0.27034E-02 -0.46508E-02 1648 0.483E-01 0.251E-01
DAV: 3 -0.503331866213E+03 0.75991E-03 -0.25866E-03 1672 0.141E-01 0.142E-01
DAV: 4 -0.503331797271E+03 0.68942E-04 -0.16545E-03 1656 0.978E-02 0.438E-02
DAV: 5 -0.503331802137E+03 -0.48655E-05 -0.31945E-04 1584 0.442E-02 0.327E-02
DAV: 6 -0.503331808328E+03 -0.61909E-05 -0.11172E-04 1632 0.219E-02 0.142E-02
DAV: 7 -0.503331809267E+03 -0.93947E-06 -0.95524E-06 952 0.920E-03
22 F= -.50333181E+03 E0= -.50333983E+03 d E =-.223188E-01
trial-energy change: -0.022319 1 .order -0.022296 -0.031410 -0.013183
step: 1.1306(harm= 1.1306) dis= 0.02753 next Energy= -503.336554 (dE=-0.271E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503335616624E+03 -0.38083E-02 -0.13019E+00 1376 0.282E+00 0.302E-01
DAV: 2 -0.503337024628E+03 -0.14080E-02 -0.24352E-02 1648 0.349E-01 0.181E-01
DAV: 3 -0.503336629679E+03 0.39495E-03 -0.13469E-03 1664 0.101E-01 0.102E-01
DAV: 4 -0.503336594651E+03 0.35028E-04 -0.86512E-04 1664 0.700E-02 0.313E-02
DAV: 5 -0.503336596591E+03 -0.19403E-05 -0.15808E-04 1584 0.313E-02 0.232E-02
DAV: 6 -0.503336600379E+03 -0.37877E-05 -0.56328E-05 1544 0.155E-02
23 F= -.50333660E+03 E0= -.50334534E+03 d E =-.271099E-01
curvature: -1.79 expect dE=-0.101E+00 dE for cont linesearch -0.350E-07
trial: gam= 1.19020 g(F)= 0.565E-01 g(S)= 0.000E+00 ort = 0.545E-04 (trialstep = 0.419E+00)
search vector abs. value= 0.271E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503352972690E+03 -0.16376E-01 -0.19838E+00 1400 0.330E+00 0.346E-01
DAV: 2 -0.503355295303E+03 -0.23226E-02 -0.36508E-02 1672 0.417E-01 0.224E-01
DAV: 3 -0.503354728445E+03 0.56686E-03 -0.22714E-03 1656 0.116E-01 0.120E-01
DAV: 4 -0.503354684871E+03 0.43575E-04 -0.11040E-03 1616 0.743E-02 0.347E-02
DAV: 5 -0.503354694887E+03 -0.10016E-04 -0.17481E-04 1560 0.310E-02 0.191E-02
DAV: 6 -0.503354696184E+03 -0.12969E-05 -0.37421E-05 1352 0.139E-02
24 F= -.50335470E+03 E0= -.50336380E+03 d E =-.180958E-01
trial-energy change: -0.018096 1 .order -0.018039 -0.023708 -0.012370
step: 0.8507(harm= 0.8770) dis= 0.02886 next Energy= -503.361118 (dE=-0.245E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503359618167E+03 -0.49233E-02 -0.20990E+00 1400 0.339E+00 0.355E-01
DAV: 2 -0.503362095390E+03 -0.24772E-02 -0.38808E-02 1664 0.429E-01 0.230E-01
DAV: 3 -0.503361502834E+03 0.59256E-03 -0.24063E-03 1656 0.120E-01 0.123E-01
DAV: 4 -0.503361453663E+03 0.49171E-04 -0.11683E-03 1632 0.767E-02 0.356E-02
DAV: 5 -0.503361464163E+03 -0.10499E-04 -0.19079E-04 1568 0.322E-02 0.196E-02
DAV: 6 -0.503361465289E+03 -0.11258E-05 -0.40319E-05 1400 0.143E-02
25 F= -.50336147E+03 E0= -.50337093E+03 d E =-.248649E-01
curvature: -2.09 expect dE=-0.116E+00 dE for cont linesearch -0.181E-04
trial: gam= 0.95843 g(F)= 0.555E-01 g(S)= 0.000E+00 ort = 0.153E-02 (trialstep = 0.446E+00)
search vector abs. value= 0.307E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503379089433E+03 -0.17625E-01 -0.16305E+00 1376 0.305E+00 0.359E-01
DAV: 2 -0.503380706354E+03 -0.16169E-02 -0.27738E-02 1712 0.378E-01 0.227E-01
DAV: 3 -0.503380360694E+03 0.34566E-03 -0.21858E-03 1624 0.120E-01 0.111E-01
DAV: 4 -0.503380360330E+03 0.36417E-06 -0.78911E-04 1672 0.631E-02 0.375E-02
DAV: 5 -0.503380357770E+03 0.25594E-05 -0.10858E-04 1576 0.256E-02 0.191E-02
DAV: 6 -0.503380357523E+03 0.24705E-06 -0.36229E-05 1240 0.137E-02
26 F= -.50338036E+03 E0= -.50338953E+03 d E =-.188922E-01
trial-energy change: -0.018892 1 .order -0.018903 -0.025413 -0.012394
step: 0.8701(harm= 0.8701) dis= 0.03432 next Energy= -503.386268 (dE=-0.248E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503385140414E+03 -0.47826E-02 -0.14774E+00 1376 0.290E+00 0.341E-01
DAV: 2 -0.503386613106E+03 -0.14727E-02 -0.25171E-02 1712 0.360E-01 0.215E-01
DAV: 3 -0.503386295897E+03 0.31721E-03 -0.20100E-03 1640 0.114E-01 0.105E-01
DAV: 4 -0.503386294285E+03 0.16119E-05 -0.71221E-04 1664 0.604E-02 0.361E-02
DAV: 5 -0.503386292745E+03 0.15395E-05 -0.10030E-04 1568 0.246E-02 0.183E-02
DAV: 6 -0.503386292892E+03 -0.14675E-06 -0.31997E-05 1232 0.130E-02
27 F= -.50338629E+03 E0= -.50339518E+03 d E =-.248276E-01
curvature: -2.35 expect dE=-0.127E+00 dE for cont linesearch -0.220E-06
trial: gam= 1.00631 g(F)= 0.540E-01 g(S)= 0.000E+00 ort = 0.170E-03 (trialstep = 0.446E+00)
search vector abs. value= 0.366E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503403645893E+03 -0.17353E-01 -0.22660E+00 1376 0.355E+00 0.395E-01
DAV: 2 -0.503406171389E+03 -0.25255E-02 -0.38832E-02 1680 0.431E-01 0.248E-01
DAV: 3 -0.503405543381E+03 0.62801E-03 -0.20211E-03 1640 0.132E-01 0.121E-01
DAV: 4 -0.503405587746E+03 -0.44365E-04 -0.14573E-03 1632 0.853E-02 0.394E-02
DAV: 5 -0.503405581685E+03 0.60606E-05 -0.18959E-04 1608 0.344E-02 0.274E-02
DAV: 6 -0.503405582083E+03 -0.39759E-06 -0.70992E-05 1552 0.186E-02
28 F= -.50340558E+03 E0= -.50341449E+03 d E =-.192892E-01
trial-energy change: -0.019289 1 .order -0.019302 -0.024175 -0.014428
step: 1.1064(harm= 1.1064) dis= 0.04766 next Energy= -503.416273 (dE=-0.300E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503411873803E+03 -0.62921E-02 -0.49549E+00 1376 0.525E+00 0.584E-01
DAV: 2 -0.503417456940E+03 -0.55831E-02 -0.85120E-02 1696 0.638E-01 0.366E-01
DAV: 3 -0.503416103244E+03 0.13537E-02 -0.43879E-03 1632 0.193E-01 0.181E-01
DAV: 4 -0.503416186434E+03 -0.83190E-04 -0.31001E-03 1632 0.125E-01 0.578E-02
DAV: 5 -0.503416177666E+03 0.87686E-05 -0.41868E-04 1608 0.510E-02 0.397E-02
DAV: 6 -0.503416177714E+03 -0.48600E-07 -0.14392E-04 1624 0.267E-02 0.177E-02
DAV: 7 -0.503416179571E+03 -0.18563E-05 -0.13867E-05 1000 0.103E-02
29 F= -.50341618E+03 E0= -.50342510E+03 d E =-.298867E-01
curvature: -3.73 expect dE=-0.211E+00 dE for cont linesearch -0.367E-07
trial: gam= 0.97696 g(F)= 0.566E-01 g(S)= 0.000E+00 ort =-0.600E-04 (trialstep = 0.521E+00)
search vector abs. value= 0.405E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503431291421E+03 -0.15114E-01 -0.45052E+00 1400 0.493E+00 0.519E-01
DAV: 2 -0.503436248620E+03 -0.49572E-02 -0.76935E-02 1640 0.604E-01 0.336E-01
DAV: 3 -0.503434882779E+03 0.13658E-02 -0.41068E-03 1696 0.177E-01 0.171E-01
DAV: 4 -0.503434894396E+03 -0.11617E-04 -0.30875E-03 1600 0.124E-01 0.496E-02
DAV: 5 -0.503434891336E+03 0.30600E-05 -0.44441E-04 1608 0.505E-02 0.356E-02
DAV: 6 -0.503434892403E+03 -0.10668E-05 -0.14823E-04 1608 0.256E-02 0.158E-02
DAV: 7 -0.503434892782E+03 -0.37899E-06 -0.10429E-05 1024 0.893E-03
30 F= -.50343489E+03 E0= -.50344440E+03 d E =-.187132E-01
trial-energy change: -0.018713 1 .order -0.018704 -0.029481 -0.007926
step: 0.7130(harm= 0.7130) dis= 0.03035 next Energy= -503.436340 (dE=-0.202E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503435913807E+03 -0.10214E-02 -0.61048E-01 1400 0.182E+00 0.189E-01
DAV: 2 -0.503436574517E+03 -0.66071E-03 -0.10374E-02 1640 0.222E-01 0.124E-01
DAV: 3 -0.503436388606E+03 0.18591E-03 -0.56956E-04 1696 0.657E-02 0.610E-02
DAV: 4 -0.503436394486E+03 -0.58808E-05 -0.41141E-04 1600 0.451E-02 0.177E-02
DAV: 5 -0.503436393525E+03 0.96122E-06 -0.56323E-05 1280 0.182E-02
31 F= -.50343639E+03 E0= -.50344613E+03 d E =-.202140E-01
curvature: -2.56 expect dE=-0.114E+00 dE for cont linesearch -0.460E-06
trial: gam= 0.79157 g(F)= 0.446E-01 g(S)= 0.000E+00 ort =-0.270E-03 (trialstep = 0.560E+00)
search vector abs. value= 0.298E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503452531366E+03 -0.16137E-01 -0.29056E+00 1376 0.413E+00 0.469E-01
DAV: 2 -0.503455269075E+03 -0.27377E-02 -0.46503E-02 1720 0.481E-01 0.283E-01
DAV: 3 -0.503454520066E+03 0.74901E-03 -0.27342E-03 1592 0.142E-01 0.143E-01
DAV: 4 -0.503454529785E+03 -0.97193E-05 -0.16979E-03 1680 0.894E-02 0.463E-02
DAV: 5 -0.503454513772E+03 0.16014E-04 -0.19233E-04 1624 0.367E-02 0.282E-02
DAV: 6 -0.503454514272E+03 -0.50059E-06 -0.11186E-04 1584 0.230E-02 0.125E-02
DAV: 7 -0.503454514173E+03 0.98786E-07 -0.11002E-05 1008 0.834E-03
32 F= -.50345451E+03 E0= -.50346436E+03 d E =-.181206E-01
trial-energy change: -0.018121 1 .order -0.018027 -0.024865 -0.011190
step: 0.9869(harm= 1.0177) dis= 0.04190 next Energy= -503.458827 (dE=-0.224E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503457955169E+03 -0.34409E-02 -0.16939E+00 1376 0.315E+00 0.357E-01
DAV: 2 -0.503459502050E+03 -0.15469E-02 -0.26904E-02 1696 0.367E-01 0.216E-01
DAV: 3 -0.503459068709E+03 0.43334E-03 -0.16042E-03 1592 0.108E-01 0.109E-01
DAV: 4 -0.503459071488E+03 -0.27786E-05 -0.94009E-04 1680 0.667E-02 0.344E-02
DAV: 5 -0.503459063856E+03 0.76317E-05 -0.10855E-04 1600 0.274E-02 0.210E-02
DAV: 6 -0.503459064447E+03 -0.59069E-06 -0.59516E-05 1504 0.169E-02
33 F= -.50345906E+03 E0= -.50346899E+03 d E =-.226709E-01
curvature: -3.40 expect dE=-0.136E+00 dE for cont linesearch -0.209E-04
trial: gam= 0.88040 g(F)= 0.401E-01 g(S)= 0.000E+00 ort = 0.135E-02 (trialstep = 0.645E+00)
search vector abs. value= 0.274E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503472950542E+03 -0.13887E-01 -0.44046E+00 1376 0.494E+00 0.529E-01
DAV: 2 -0.503477517344E+03 -0.45668E-02 -0.74160E-02 1632 0.589E-01 0.334E-01
DAV: 3 -0.503476245979E+03 0.12714E-02 -0.41398E-03 1688 0.175E-01 0.174E-01
DAV: 4 -0.503476237586E+03 0.83926E-05 -0.28008E-03 1608 0.114E-01 0.532E-02
DAV: 5 -0.503476231861E+03 0.57254E-05 -0.36235E-04 1600 0.443E-02 0.315E-02
DAV: 6 -0.503476233036E+03 -0.11755E-05 -0.11715E-04 1600 0.234E-02 0.139E-02
DAV: 7 -0.503476232396E+03 0.63988E-06 -0.93824E-06 976 0.855E-03
34 F= -.50347623E+03 E0= -.50348521E+03 d E =-.171679E-01
trial-energy change: -0.017168 1 .order -0.017203 -0.026621 -0.007786
step: 0.9118(harm= 0.9118) dis= 0.03734 next Energy= -503.477877 (dE=-0.188E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503477361300E+03 -0.11283E-02 -0.75350E-01 1376 0.204E+00 0.216E-01
DAV: 2 -0.503478122512E+03 -0.76121E-03 -0.12611E-02 1640 0.243E-01 0.138E-01
DAV: 3 -0.503477903231E+03 0.21928E-03 -0.72649E-04 1672 0.727E-02 0.697E-02
DAV: 4 -0.503477905114E+03 -0.18831E-05 -0.46913E-04 1600 0.466E-02 0.214E-02
DAV: 5 -0.503477903861E+03 0.12539E-05 -0.59048E-05 1352 0.182E-02
35 F= -.50347790E+03 E0= -.50348646E+03 d E =-.188394E-01
curvature: -3.02 expect dE=-0.129E+00 dE for cont linesearch -0.165E-08
trial: gam= 1.10786 g(F)= 0.426E-01 g(S)= 0.000E+00 ort =-0.122E-04 (trialstep = 0.505E+00)
search vector abs. value= 0.378E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503489936493E+03 -0.12031E-01 -0.38088E+00 1400 0.457E+00 0.483E-01
DAV: 2 -0.503493676805E+03 -0.37403E-02 -0.58270E-02 1656 0.532E-01 0.306E-01
DAV: 3 -0.503492682292E+03 0.99451E-03 -0.30370E-03 1696 0.153E-01 0.155E-01
DAV: 4 -0.503492697956E+03 -0.15664E-04 -0.22339E-03 1568 0.102E-01 0.455E-02
DAV: 5 -0.503492686848E+03 0.11107E-04 -0.29188E-04 1624 0.398E-02 0.286E-02
DAV: 6 -0.503492685049E+03 0.17998E-05 -0.99790E-05 1600 0.226E-02
36 F= -.50349269E+03 E0= -.50350040E+03 d E =-.147812E-01
trial-energy change: -0.014781 1 .order -0.014761 -0.021494 -0.008028
step: 0.8062(harm= 0.8062) dis= 0.03394 next Energy= -503.495058 (dE=-0.172E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503494015438E+03 -0.13286E-02 -0.13537E+00 1400 0.272E+00 0.285E-01
DAV: 2 -0.503495347844E+03 -0.13324E-02 -0.20541E-02 1664 0.315E-01 0.182E-01
DAV: 3 -0.503495006374E+03 0.34147E-03 -0.10834E-03 1696 0.905E-02 0.904E-02
DAV: 4 -0.503495016012E+03 -0.96377E-05 -0.75672E-04 1552 0.597E-02 0.264E-02
DAV: 5 -0.503495011995E+03 0.40168E-05 -0.98855E-05 1528 0.231E-02
37 F= -.50349501E+03 E0= -.50350221E+03 d E =-.171081E-01
curvature: -3.58 expect dE=-0.139E+00 dE for cont linesearch -0.538E-05
trial: gam= 0.88973 g(F)= 0.387E-01 g(S)= 0.000E+00 ort =-0.753E-03 (trialstep = 0.565E+00)
search vector abs. value= 0.337E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503509146458E+03 -0.14130E-01 -0.34293E+00 1376 0.434E+00 0.487E-01
DAV: 2 -0.503512475138E+03 -0.33287E-02 -0.52403E-02 1680 0.502E-01 0.307E-01
DAV: 3 -0.503511664565E+03 0.81057E-03 -0.30304E-03 1600 0.147E-01 0.148E-01
DAV: 4 -0.503511690435E+03 -0.25870E-04 -0.17330E-03 1664 0.891E-02 0.449E-02
DAV: 5 -0.503511667982E+03 0.22454E-04 -0.19802E-04 1656 0.346E-02 0.276E-02
DAV: 6 -0.503511665786E+03 0.21955E-05 -0.10727E-04 1560 0.243E-02 0.116E-02
DAV: 7 -0.503511665749E+03 0.37187E-07 -0.16916E-05 1032 0.106E-02
38 F= -.50351167E+03 E0= -.50351889E+03 d E =-.166538E-01
trial-energy change: -0.016654 1 .order -0.016520 -0.021513 -0.011528
step: 1.1279(harm= 1.2180) dis= 0.04743 next Energy= -503.517533 (dE=-0.225E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503515607978E+03 -0.39422E-02 -0.33966E+00 1376 0.432E+00 0.485E-01
DAV: 2 -0.503518807388E+03 -0.31994E-02 -0.51503E-02 1680 0.497E-01 0.306E-01
DAV: 3 -0.503517990448E+03 0.81694E-03 -0.29041E-03 1592 0.144E-01 0.146E-01
DAV: 4 -0.503518005749E+03 -0.15301E-04 -0.16430E-03 1648 0.869E-02 0.433E-02
DAV: 5 -0.503517986274E+03 0.19475E-04 -0.19219E-04 1624 0.339E-02 0.271E-02
DAV: 6 -0.503517983466E+03 0.28086E-05 -0.96066E-05 1600 0.235E-02
39 F= -.50351798E+03 E0= -.50352523E+03 d E =-.229715E-01
curvature: -5.29 expect dE=-0.275E+00 dE for cont linesearch -0.100E-03
trial: gam= 1.27620 g(F)= 0.520E-01 g(S)= 0.000E+00 ort = 0.253E-02 (trialstep = 0.376E+00)
search vector abs. value= 0.607E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503532930102E+03 -0.14944E-01 -0.33870E+00 1392 0.422E+00 0.442E-01
DAV: 2 -0.503535931390E+03 -0.30013E-02 -0.49604E-02 1624 0.482E-01 0.285E-01
DAV: 3 -0.503535032753E+03 0.89864E-03 -0.30806E-03 1648 0.139E-01 0.133E-01
DAV: 4 -0.503535054208E+03 -0.21455E-04 -0.15760E-03 1632 0.825E-02 0.396E-02
DAV: 5 -0.503535046078E+03 0.81295E-05 -0.18420E-04 1592 0.322E-02 0.222E-02
DAV: 6 -0.503535046863E+03 -0.78524E-06 -0.54273E-05 1488 0.169E-02
40 F= -.50353505E+03 E0= -.50354241E+03 d E =-.170634E-01
trial-energy change: -0.017063 1 .order -0.017173 -0.020777 -0.013568
step: 1.4769(harm= 1.0839) dis= 0.08263 next Energy= -503.552164 (dE=-0.342E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503524281320E+03 0.10765E-01 -0.28839E+01 1392 0.123E+01 0.136E+00
DAV: 2 -0.503551804647E+03 -0.27523E-01 -0.44636E-01 1624 0.144E+00 0.837E-01
DAV: 3 -0.503544503888E+03 0.73008E-02 -0.25823E-02 1656 0.398E-01 0.452E-01
DAV: 4 -0.503543984735E+03 0.51915E-03 -0.13467E-02 1648 0.248E-01 0.137E-01
DAV: 5 -0.503544049925E+03 -0.65190E-04 -0.18593E-03 1600 0.987E-02 0.633E-02
DAV: 6 -0.503544054038E+03 -0.41129E-05 -0.36117E-04 1704 0.466E-02 0.247E-02
DAV: 7 -0.503544055257E+03 -0.12192E-05 -0.73045E-05 1528 0.222E-02
41 F= -.50354406E+03 E0= -.50355170E+03 d E =-.260718E-01
curvature: -4.12 expect dE=-0.697E+00 dE for cont linesearch -0.281E-02
ZBRENT: interpolating
opt : 1.0799 next Energy= -503.548096 (dE=-0.301E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503545734818E+03 -0.16808E-02 -0.37649E+00 1392 0.446E+00 0.463E-01
DAV: 2 -0.503549022965E+03 -0.32881E-02 -0.54626E-02 1624 0.508E-01 0.300E-01
DAV: 3 -0.503548013443E+03 0.10095E-02 -0.35057E-03 1656 0.148E-01 0.136E-01
DAV: 4 -0.503548044738E+03 -0.31295E-04 -0.16866E-03 1640 0.855E-02 0.405E-02
DAV: 5 -0.503548035206E+03 0.95320E-05 -0.19757E-04 1640 0.343E-02 0.224E-02
DAV: 6 -0.503548037918E+03 -0.27117E-05 -0.61410E-05 1544 0.169E-02
42 F= -.50354804E+03 E0= -.50355557E+03 d E =-.300545E-01
curvature: -5.92 expect dE=-0.489E+00 dE for cont linesearch -0.115E-05
trial: gam= 1.71839 g(F)= 0.826E-01 g(S)= 0.000E+00 ort = 0.343E-03 (trialstep = 0.167E+00)
search vector abs. value= 0.188E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503559602813E+03 -0.11568E-01 -0.18599E+00 1392 0.314E+00 0.335E-01
DAV: 2 -0.503561104049E+03 -0.15012E-02 -0.24763E-02 1640 0.344E-01 0.214E-01
DAV: 3 -0.503560651485E+03 0.45256E-03 -0.15660E-03 1672 0.102E-01 0.899E-02
DAV: 4 -0.503560680159E+03 -0.28674E-04 -0.75243E-04 1648 0.569E-02 0.279E-02
DAV: 5 -0.503560670655E+03 0.95044E-05 -0.78441E-05 1512 0.218E-02
43 F= -.50356067E+03 E0= -.50356811E+03 d E =-.126327E-01
trial-energy change: -0.012633 1 .order -0.012545 -0.013914 -0.011176
step: 0.5777(harm= 0.8498) dis= 0.05206 next Energy= -503.575681 (dE=-0.276E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503573490567E+03 -0.12810E-01 -0.11178E+01 1392 0.769E+00 0.831E-01
DAV: 2 -0.503583100568E+03 -0.96100E-02 -0.15369E-01 1624 0.855E-01 0.525E-01
DAV: 3 -0.503580434020E+03 0.26665E-02 -0.92781E-03 1664 0.247E-01 0.237E-01
DAV: 4 -0.503580529567E+03 -0.95547E-04 -0.46243E-03 1640 0.143E-01 0.712E-02
DAV: 5 -0.503580485917E+03 0.43650E-04 -0.55683E-04 1624 0.569E-02 0.405E-02
DAV: 6 -0.503580489106E+03 -0.31888E-05 -0.20844E-04 1608 0.318E-02 0.144E-02
DAV: 7 -0.503580488589E+03 0.51682E-06 -0.20772E-05 1072 0.127E-02
44 F= -.50358049E+03 E0= -.50358771E+03 d E =-.324507E-01
curvature: -8.06 expect dE=-0.435E+00 dE for cont linesearch -0.334E-02
ZBRENT: increasing intervall
opt : 1.3985 next Energy= -503.571405 (dE=-0.234E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503536122966E+03 0.44366E-01 -0.44204E+01 1392 0.153E+01 0.170E+00
DAV: 2 -0.503577594782E+03 -0.41472E-01 -0.65041E-01 1632 0.175E+00 0.105E+00
DAV: 3 -0.503567434436E+03 0.10160E-01 -0.36868E-02 1672 0.483E-01 0.548E-01
DAV: 4 -0.503566918329E+03 0.51611E-03 -0.18400E-02 1632 0.293E-01 0.158E-01
DAV: 5 -0.503566950300E+03 -0.31971E-04 -0.27618E-03 1608 0.122E-01 0.780E-02
DAV: 6 -0.503566962178E+03 -0.11878E-04 -0.64748E-04 1640 0.608E-02 0.310E-02
DAV: 7 -0.503566966203E+03 -0.40249E-05 -0.11637E-04 1536 0.282E-02 0.170E-02
DAV: 8 -0.503566970511E+03 -0.43081E-05 -0.40164E-05 1472 0.143E-02
45 F= -.50356697E+03 E0= -.50357375E+03 d E =-.189326E-01
curvature: 21.93 expect dE= 0.521E+01 dE for cont linesearch 0.466E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8291 next Energy= -503.583994 (dE=-0.360E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503570985946E+03 -0.40197E-02 -0.21380E+01 1392 0.107E+01 0.115E+00
DAV: 2 -0.503589342473E+03 -0.18357E-01 -0.29355E-01 1616 0.118E+00 0.721E-01
DAV: 3 -0.503584203835E+03 0.51386E-02 -0.18842E-02 1672 0.342E-01 0.330E-01
DAV: 4 -0.503584318431E+03 -0.11460E-03 -0.79963E-03 1624 0.189E-01 0.100E-01
DAV: 5 -0.503584241810E+03 0.76622E-04 -0.10095E-03 1720 0.809E-02 0.511E-02
DAV: 6 -0.503584262368E+03 -0.20559E-04 -0.36642E-04 1568 0.412E-02 0.198E-02
DAV: 7 -0.503584256568E+03 0.58006E-05 -0.30045E-05 1256 0.142E-02
46 F= -.50358426E+03 E0= -.50359132E+03 d E =-.362186E-01
curvature: -1.65 expect dE=-0.136E+00 dE for cont linesearch -0.261E-05
trial: gam= 0.79012 g(F)= 0.821E-01 g(S)= 0.000E+00 ort = 0.172E-02 (trialstep = 0.300E+00)
search vector abs. value= 0.126E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503603294817E+03 -0.19032E-01 -0.34261E+00 1384 0.425E+00 0.477E-01
DAV: 2 -0.503606151101E+03 -0.28563E-02 -0.45905E-02 1648 0.467E-01 0.307E-01
DAV: 3 -0.503605292767E+03 0.85833E-03 -0.28869E-03 1680 0.140E-01 0.120E-01
DAV: 4 -0.503605351414E+03 -0.58647E-04 -0.13395E-03 1632 0.763E-02 0.385E-02
DAV: 5 -0.503605327112E+03 0.24302E-04 -0.12951E-04 1640 0.296E-02 0.230E-02
DAV: 6 -0.503605327133E+03 -0.21762E-07 -0.84479E-05 1528 0.193E-02
47 F= -.50360533E+03 E0= -.50361221E+03 d E =-.210706E-01
trial-energy change: -0.021071 1 .order -0.021149 -0.025004 -0.017294
step: 1.1851(harm= 0.9716) dis= 0.08826 next Energy= -503.628861 (dE=-0.446E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503603620288E+03 0.17068E-02 -0.29777E+01 1384 0.125E+01 0.145E+00
DAV: 2 -0.503630089770E+03 -0.26469E-01 -0.41549E-01 1640 0.139E+00 0.910E-01
DAV: 3 -0.503622796249E+03 0.72935E-02 -0.22716E-02 1680 0.392E-01 0.409E-01
DAV: 4 -0.503622909912E+03 -0.11366E-03 -0.12279E-02 1640 0.232E-01 0.112E-01
DAV: 5 -0.503622759638E+03 0.15027E-03 -0.14127E-03 1672 0.928E-02 0.629E-02
DAV: 6 -0.503622775441E+03 -0.15804E-04 -0.65307E-04 1624 0.561E-02 0.252E-02
DAV: 7 -0.503622776596E+03 -0.11547E-05 -0.75361E-05 1504 0.234E-02
48 F= -.50362278E+03 E0= -.50362895E+03 d E =-.385200E-01
curvature: -6.58 expect dE=-0.872E+00 dE for cont linesearch -0.168E-02
ZBRENT: interpolating
opt : 0.9754 next Energy= -503.624655 (dE=-0.404E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503623717478E+03 -0.94204E-03 -0.16806E+00 1384 0.297E+00 0.335E-01
DAV: 2 -0.503625082376E+03 -0.13649E-02 -0.22131E-02 1648 0.324E-01 0.215E-01
DAV: 3 -0.503624685239E+03 0.39714E-03 -0.13955E-03 1664 0.949E-02 0.805E-02
DAV: 4 -0.503624711584E+03 -0.26345E-04 -0.54418E-04 1624 0.490E-02 0.254E-02
DAV: 5 -0.503624703793E+03 0.77905E-05 -0.52698E-05 1504 0.196E-02
49 F= -.50362470E+03 E0= -.50363107E+03 d E =-.404472E-01
curvature: -7.35 expect dE=-0.646E+00 dE for cont linesearch -0.336E-05
trial: gam= 1.03143 g(F)= 0.879E-01 g(S)= 0.000E+00 ort = 0.757E-03 (trialstep = 0.383E+00)
search vector abs. value= 0.143E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503645880444E+03 -0.21169E-01 -0.75921E+00 1384 0.619E+00 0.669E-01
DAV: 2 -0.503652387898E+03 -0.65075E-02 -0.10486E-01 1592 0.698E-01 0.435E-01
DAV: 3 -0.503650376147E+03 0.20118E-02 -0.67367E-03 1640 0.206E-01 0.184E-01
DAV: 4 -0.503650501523E+03 -0.12538E-03 -0.34107E-03 1656 0.118E-01 0.538E-02
DAV: 5 -0.503650461448E+03 0.40075E-04 -0.34946E-04 1600 0.448E-02 0.299E-02
DAV: 6 -0.503650462034E+03 -0.58648E-06 -0.13383E-04 1616 0.260E-02 0.110E-02
DAV: 7 -0.503650461607E+03 0.42684E-06 -0.14839E-05 1032 0.107E-02
50 F= -.50365046E+03 E0= -.50365679E+03 d E =-.257578E-01
trial-energy change: -0.025758 1 .order -0.025871 -0.033956 -0.017786
step: 0.8476(harm= 0.8044) dis= 0.06683 next Energy= -503.661046 (dE=-0.363E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503653251605E+03 -0.27896E-02 -0.11177E+01 1384 0.749E+00 0.820E-01
DAV: 2 -0.503663096252E+03 -0.98446E-02 -0.15711E-01 1600 0.852E-01 0.529E-01
DAV: 3 -0.503660183570E+03 0.29127E-02 -0.98312E-03 1648 0.247E-01 0.232E-01
DAV: 4 -0.503660319296E+03 -0.13573E-03 -0.50186E-03 1656 0.143E-01 0.666E-02
DAV: 5 -0.503660274150E+03 0.45147E-04 -0.53226E-04 1584 0.544E-02 0.374E-02
DAV: 6 -0.503660274566E+03 -0.41589E-06 -0.18166E-04 1640 0.322E-02 0.135E-02
DAV: 7 -0.503660275991E+03 -0.14257E-05 -0.30818E-05 1208 0.147E-02
51 F= -.50366028E+03 E0= -.50366657E+03 d E =-.355722E-01
curvature: -6.40 expect dE=-0.611E+00 dE for cont linesearch -0.885E-04
trial: gam= 1.15348 g(F)= 0.955E-01 g(S)= 0.000E+00 ort =-0.444E-02 (trialstep = 0.342E+00)
search vector abs. value= 0.198E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503679892310E+03 -0.19618E-01 -0.73454E+00 1384 0.616E+00 0.699E-01
DAV: 2 -0.503686010039E+03 -0.61177E-02 -0.97634E-02 1656 0.687E-01 0.442E-01
DAV: 3 -0.503684292045E+03 0.17180E-02 -0.63282E-03 1624 0.206E-01 0.178E-01
DAV: 4 -0.503684408015E+03 -0.11597E-03 -0.26040E-03 1648 0.107E-01 0.553E-02
DAV: 5 -0.503684381471E+03 0.26543E-04 -0.24368E-04 1640 0.405E-02 0.342E-02
DAV: 6 -0.503684382029E+03 -0.55725E-06 -0.10974E-04 1592 0.263E-02 0.112E-02
DAV: 7 -0.503684384108E+03 -0.20794E-05 -0.22922E-05 1096 0.120E-02
52 F= -.50368438E+03 E0= -.50369082E+03 d E =-.241081E-01
trial-energy change: -0.024108 1 .order -0.023982 -0.030946 -0.017018
step: 0.7178(harm= 0.7606) dis= 0.06396 next Energy= -503.693883 (dE=-0.336E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503688545400E+03 -0.41634E-02 -0.88120E+00 1384 0.675E+00 0.762E-01
DAV: 2 -0.503695957181E+03 -0.74118E-02 -0.11789E-01 1656 0.755E-01 0.482E-01
DAV: 3 -0.503693924213E+03 0.20330E-02 -0.77618E-03 1632 0.228E-01 0.196E-01
DAV: 4 -0.503694050153E+03 -0.12594E-03 -0.30788E-03 1640 0.117E-01 0.625E-02
DAV: 5 -0.503694020123E+03 0.30030E-04 -0.29591E-04 1664 0.451E-02 0.379E-02
DAV: 6 -0.503694022909E+03 -0.27867E-05 -0.13759E-04 1592 0.289E-02 0.121E-02
DAV: 7 -0.503694025097E+03 -0.21882E-05 -0.25730E-05 1096 0.128E-02
53 F= -.50369403E+03 E0= -.50370061E+03 d E =-.337491E-01
curvature: -8.25 expect dE=-0.381E+00 dE for cont linesearch -0.266E-05
trial: gam= 0.31066 g(F)= 0.461E-01 g(S)= 0.000E+00 ort = 0.800E-03 (trialstep = 0.417E+00)
search vector abs. value= 0.238E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503707617652E+03 -0.13595E-01 -0.12132E+00 1376 0.265E+00 0.308E-01
DAV: 2 -0.503708924189E+03 -0.13065E-02 -0.20864E-02 1704 0.320E-01 0.194E-01
DAV: 3 -0.503708570216E+03 0.35397E-03 -0.12944E-03 1656 0.940E-02 0.962E-02
DAV: 4 -0.503708570959E+03 -0.74316E-06 -0.61950E-04 1640 0.573E-02 0.303E-02
DAV: 5 -0.503708568827E+03 0.21321E-05 -0.99231E-05 1584 0.254E-02
54 F= -.50370857E+03 E0= -.50371537E+03 d E =-.145437E-01
trial-energy change: -0.014544 1 .order -0.014465 -0.019355 -0.009574
step: 0.7916(harm= 0.8260) dis= 0.02829 next Energy= -503.712917 (dE=-0.189E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503712505306E+03 -0.39343E-02 -0.97629E-01 1392 0.238E+00 0.277E-01
DAV: 2 -0.503713611061E+03 -0.11058E-02 -0.17101E-02 1704 0.289E-01 0.175E-01
DAV: 3 -0.503713329012E+03 0.28205E-03 -0.10259E-03 1656 0.844E-02 0.878E-02
DAV: 4 -0.503713330523E+03 -0.15108E-05 -0.51949E-04 1624 0.524E-02 0.276E-02
DAV: 5 -0.503713328031E+03 0.24920E-05 -0.83742E-05 1568 0.234E-02
55 F= -.50371333E+03 E0= -.50372029E+03 d E =-.193029E-01
curvature: -2.10 expect dE=-0.865E-01 dE for cont linesearch -0.350E-04
trial: gam= 0.86160 g(F)= 0.411E-01 g(S)= 0.000E+00 ort = 0.199E-02 (trialstep = 0.492E+00)
search vector abs. value= 0.221E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503726312589E+03 -0.12982E-01 -0.21427E+00 1384 0.352E+00 0.364E-01
DAV: 2 -0.503728835610E+03 -0.25230E-02 -0.38106E-02 1688 0.429E-01 0.230E-01
DAV: 3 -0.503728235152E+03 0.60046E-03 -0.22466E-03 1624 0.119E-01 0.127E-01
DAV: 4 -0.503728188193E+03 0.46959E-04 -0.11356E-03 1632 0.767E-02 0.381E-02
DAV: 5 -0.503728192238E+03 -0.40452E-05 -0.18885E-04 1648 0.333E-02 0.206E-02
DAV: 6 -0.503728194691E+03 -0.24528E-05 -0.49868E-05 1456 0.152E-02
56 F= -.50372819E+03 E0= -.50373548E+03 d E =-.148667E-01
trial-energy change: -0.014867 1 .order -0.014790 -0.021067 -0.008512
step: 0.8070(harm= 0.8260) dis= 0.02503 next Energy= -503.730936 (dE=-0.176E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503730351212E+03 -0.21590E-02 -0.87754E-01 1392 0.225E+00 0.233E-01
DAV: 2 -0.503731387679E+03 -0.10365E-02 -0.15570E-02 1688 0.274E-01 0.147E-01
DAV: 3 -0.503731145401E+03 0.24228E-03 -0.90870E-04 1632 0.755E-02 0.806E-02
DAV: 4 -0.503731128436E+03 0.16965E-04 -0.45477E-04 1640 0.484E-02 0.239E-02
DAV: 5 -0.503731130903E+03 -0.24678E-05 -0.73631E-05 1368 0.210E-02
57 F= -.50373113E+03 E0= -.50373864E+03 d E =-.178029E-01
curvature: -2.13 expect dE=-0.698E-01 dE for cont linesearch -0.666E-05
trial: gam= 0.86262 g(F)= 0.328E-01 g(S)= 0.000E+00 ort = 0.832E-03 (trialstep = 0.555E+00)
search vector abs. value= 0.199E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503742813644E+03 -0.11685E-01 -0.21815E+00 1376 0.363E+00 0.378E-01
DAV: 2 -0.503745233731E+03 -0.24201E-02 -0.36756E-02 1704 0.422E-01 0.233E-01
DAV: 3 -0.503744694707E+03 0.53902E-03 -0.21692E-03 1648 0.123E-01 0.131E-01
DAV: 4 -0.503744665628E+03 0.29080E-04 -0.11819E-03 1592 0.783E-02 0.421E-02
DAV: 5 -0.503744669012E+03 -0.33840E-05 -0.16535E-04 1648 0.326E-02 0.215E-02
DAV: 6 -0.503744672750E+03 -0.37385E-05 -0.55486E-05 1472 0.159E-02
58 F= -.50374467E+03 E0= -.50375230E+03 d E =-.135418E-01
trial-energy change: -0.013542 1 .order -0.013464 -0.018625 -0.008303
step: 0.9692(harm= 1.0019) dis= 0.02783 next Energy= -503.747800 (dE=-0.167E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503747008791E+03 -0.23398E-02 -0.12139E+00 1376 0.271E+00 0.282E-01
DAV: 2 -0.503748356715E+03 -0.13479E-02 -0.20449E-02 1696 0.315E-01 0.173E-01
DAV: 3 -0.503748060997E+03 0.29572E-03 -0.11972E-03 1656 0.915E-02 0.975E-02
DAV: 4 -0.503748044892E+03 0.16105E-04 -0.65992E-04 1584 0.587E-02 0.312E-02
DAV: 5 -0.503748047211E+03 -0.23190E-05 -0.93685E-05 1584 0.245E-02
59 F= -.50374805E+03 E0= -.50375578E+03 d E =-.169163E-01
curvature: -2.95 expect dE=-0.741E-01 dE for cont linesearch -0.166E-04
trial: gam= 0.72077 g(F)= 0.251E-01 g(S)= 0.000E+00 ort = 0.106E-02 (trialstep = 0.638E+00)
search vector abs. value= 0.130E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503756359660E+03 -0.83148E-02 -0.20106E+00 1376 0.353E+00 0.356E-01
DAV: 2 -0.503758750077E+03 -0.23904E-02 -0.36037E-02 1696 0.414E-01 0.218E-01
DAV: 3 -0.503758203547E+03 0.54653E-03 -0.18381E-03 1664 0.118E-01 0.124E-01
DAV: 4 -0.503758173209E+03 0.30338E-04 -0.11018E-03 1672 0.789E-02 0.413E-02
DAV: 5 -0.503758177780E+03 -0.45712E-05 -0.21023E-04 1624 0.373E-02 0.237E-02
DAV: 6 -0.503758181228E+03 -0.34480E-05 -0.49020E-05 1504 0.150E-02
60 F= -.50375818E+03 E0= -.50376583E+03 d E =-.101340E-01
trial-energy change: -0.010134 1 .order -0.010042 -0.016494 -0.003590
step: 0.8064(harm= 0.8155) dis= 0.01870 next Energy= -503.758657 (dE=-0.106E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503758566723E+03 -0.38894E-03 -0.14035E-01 1384 0.933E-01 0.948E-02
DAV: 2 -0.503758739297E+03 -0.17257E-03 -0.25192E-03 1696 0.109E-01 0.577E-02
DAV: 3 -0.503758703504E+03 0.35793E-04 -0.12558E-04 1656 0.311E-02 0.333E-02
DAV: 4 -0.503758702925E+03 0.57913E-06 -0.75226E-05 1568 0.210E-02
61 F= -.50375870E+03 E0= -.50376630E+03 d E =-.106557E-01
curvature: -2.04 expect dE=-0.411E-01 dE for cont linesearch -0.930E-07
trial: gam= 0.82874 g(F)= 0.201E-01 g(S)= 0.000E+00 ort = 0.769E-04 (trialstep = 0.672E+00)
search vector abs. value= 0.109E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503764614870E+03 -0.59114E-02 -0.19965E+00 1384 0.350E+00 0.357E-01
DAV: 2 -0.503766863528E+03 -0.22487E-02 -0.35969E-02 1696 0.419E-01 0.216E-01
DAV: 3 -0.503766315013E+03 0.54851E-03 -0.19825E-03 1624 0.118E-01 0.124E-01
DAV: 4 -0.503766265770E+03 0.49244E-04 -0.10735E-03 1704 0.785E-02 0.418E-02
DAV: 5 -0.503766276840E+03 -0.11070E-04 -0.19943E-04 1584 0.362E-02 0.229E-02
DAV: 6 -0.503766279451E+03 -0.26108E-05 -0.41084E-05 1312 0.142E-02
62 F= -.50376628E+03 E0= -.50377388E+03 d E =-.757653E-02
trial-energy change: -0.007577 1 .order -0.007429 -0.013544 -0.001315
step: 0.7386(harm= 0.7439) dis= 0.01773 next Energy= -503.766345 (dE=-0.764E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503766339118E+03 -0.62278E-04 -0.19935E-02 1408 0.350E-01 0.363E-02
DAV: 2 -0.503766366385E+03 -0.27267E-04 -0.37102E-04 1696 0.423E-02 0.216E-02
DAV: 3 -0.503766361643E+03 0.47418E-05 -0.17123E-05 1040 0.117E-02
63 F= -.50376636E+03 E0= -.50377400E+03 d E =-.765872E-02
curvature: -2.01 expect dE=-0.230E-01 dE for cont linesearch -0.242E-05
trial: gam= 0.57267 g(F)= 0.115E-01 g(S)= 0.000E+00 ort = 0.363E-03 (trialstep = 0.685E+00)
search vector abs. value= 0.478E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503770496643E+03 -0.41303E-02 -0.83403E-01 1376 0.225E+00 0.225E-01
DAV: 2 -0.503771614581E+03 -0.11179E-02 -0.16639E-02 1688 0.284E-01 0.146E-01
DAV: 3 -0.503771407315E+03 0.20727E-03 -0.10072E-03 1616 0.800E-02 0.838E-02
DAV: 4 -0.503771385474E+03 0.21842E-04 -0.50519E-04 1664 0.509E-02 0.275E-02
DAV: 5 -0.503771387376E+03 -0.19020E-05 -0.66544E-05 1408 0.214E-02
64 F= -.50377139E+03 E0= -.50377900E+03 d E =-.502573E-02
trial-energy change: -0.005026 1 .order -0.004967 -0.008000 -0.001935
step: 0.8883(harm= 0.9036) dis= 0.01495 next Energy= -503.771676 (dE=-0.531E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503771626038E+03 -0.24056E-03 -0.73660E-02 1392 0.670E-01 0.671E-02
DAV: 2 -0.503771739177E+03 -0.11314E-03 -0.15290E-03 1696 0.857E-02 0.433E-02
DAV: 3 -0.503771721582E+03 0.17595E-04 -0.85685E-05 1600 0.238E-02 0.256E-02
DAV: 4 -0.503771720378E+03 0.12042E-05 -0.50203E-05 1440 0.161E-02
65 F= -.50377172E+03 E0= -.50377932E+03 d E =-.535873E-02
curvature: -1.84 expect dE=-0.181E-01 dE for cont linesearch -0.279E-06
trial: gam= 0.86631 g(F)= 0.985E-02 g(S)= 0.000E+00 ort = 0.851E-04 (trialstep = 0.726E+00)
search vector abs. value= 0.459E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503775892315E+03 -0.41707E-02 -0.80057E-01 1376 0.222E+00 0.231E-01
DAV: 2 -0.503776841347E+03 -0.94903E-03 -0.14294E-02 1632 0.267E-01 0.142E-01
DAV: 3 -0.503776653199E+03 0.18815E-03 -0.81041E-04 1736 0.790E-02 0.785E-02
DAV: 4 -0.503776647796E+03 0.54035E-05 -0.49871E-04 1624 0.522E-02 0.255E-02
DAV: 5 -0.503776647955E+03 -0.15907E-06 -0.68428E-05 1472 0.219E-02
66 F= -.50377665E+03 E0= -.50378437E+03 d E =-.492758E-02
trial-energy change: -0.004928 1 .order -0.004854 -0.007205 -0.002503
step: 1.0653(harm= 1.1121) dis= 0.01753 next Energy= -503.777241 (dE=-0.552E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503777155663E+03 -0.50787E-03 -0.17530E-01 1376 0.104E+00 0.108E-01
DAV: 2 -0.503777383046E+03 -0.22738E-03 -0.31987E-03 1656 0.126E-01 0.660E-02
DAV: 3 -0.503777341610E+03 0.41437E-04 -0.16753E-04 1744 0.369E-02 0.369E-02
DAV: 4 -0.503777342536E+03 -0.92605E-06 -0.11647E-04 1544 0.252E-02 0.123E-02
DAV: 5 -0.503777343248E+03 -0.71187E-06 -0.14686E-05 1064 0.104E-02
67 F= -.50377734E+03 E0= -.50378514E+03 d E =-.562287E-02
curvature: -2.53 expect dE=-0.230E-01 dE for cont linesearch -0.103E-04
trial: gam= 0.88617 g(F)= 0.908E-02 g(S)= 0.000E+00 ort = 0.432E-03 (trialstep = 0.794E+00)
search vector abs. value= 0.459E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503780040158E+03 -0.26976E-02 -0.11584E+00 1376 0.265E+00 0.272E-01
DAV: 2 -0.503781242269E+03 -0.12021E-02 -0.20941E-02 1616 0.325E-01 0.168E-01
DAV: 3 -0.503780904338E+03 0.33793E-03 -0.12535E-03 1728 0.957E-02 0.901E-02
DAV: 4 -0.503780885147E+03 0.19191E-04 -0.69894E-04 1632 0.615E-02 0.272E-02
DAV: 5 -0.503780887407E+03 -0.22608E-05 -0.11019E-04 1536 0.257E-02 0.187E-02
DAV: 6 -0.503780889916E+03 -0.25088E-05 -0.30534E-05 1160 0.127E-02
68 F= -.50378089E+03 E0= -.50378877E+03 d E =-.354667E-02
trial-energy change: -0.003547 1 .order -0.003501 -0.007511 0.000509
step: 0.7448(harm= 0.7432) dis= 0.01295 next Energy= -503.780906 (dE=-0.356E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503780901419E+03 -0.14012E-04 -0.43066E-03 1440 0.162E-01 0.162E-02
DAV: 2 -0.503780905550E+03 -0.41307E-05 -0.73391E-05 1624 0.194E-02
69 F= -.50378091E+03 E0= -.50378876E+03 d E =-.356230E-02
curvature: -1.80 expect dE=-0.135E-01 dE for cont linesearch -0.349E-06
trial: gam= 0.90658 g(F)= 0.751E-02 g(S)= 0.000E+00 ort = 0.943E-04 (trialstep = 0.784E+00)
search vector abs. value= 0.454E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503783354238E+03 -0.24528E-02 -0.10628E+00 1376 0.253E+00 0.256E-01
DAV: 2 -0.503784372100E+03 -0.10179E-02 -0.17895E-02 1656 0.299E-01 0.157E-01
DAV: 3 -0.503784091995E+03 0.28010E-03 -0.11213E-03 1712 0.855E-02 0.830E-02
DAV: 4 -0.503784074911E+03 0.17084E-04 -0.53077E-04 1632 0.516E-02 0.255E-02
DAV: 5 -0.503784074469E+03 0.44223E-06 -0.72573E-05 1376 0.216E-02
70 F= -.50378407E+03 E0= -.50379189E+03 d E =-.316892E-02
trial-energy change: -0.003169 1 .order -0.003128 -0.005958 -0.000298
step: 0.8233(harm= 0.8251) dis= 0.01474 next Energy= -503.784082 (dE=-0.318E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503784086746E+03 -0.11835E-04 -0.27614E-03 1496 0.130E-01 0.152E-02
DAV: 2 -0.503784092579E+03 -0.58331E-05 -0.59960E-05 1496 0.174E-02
71 F= -.50378409E+03 E0= -.50379195E+03 d E =-.318703E-02
curvature: -2.46 expect dE=-0.131E-01 dE for cont linesearch -0.110E-05
trial: gam= 0.63686 g(F)= 0.533E-02 g(S)= 0.000E+00 ort = 0.142E-03 (trialstep = 0.792E+00)
search vector abs. value= 0.239E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503786333762E+03 -0.22470E-02 -0.57400E-01 1376 0.186E+00 0.193E-01
DAV: 2 -0.503786877278E+03 -0.54352E-03 -0.95255E-03 1704 0.216E-01 0.119E-01
DAV: 3 -0.503786743666E+03 0.13361E-03 -0.58832E-04 1672 0.591E-02 0.634E-02
DAV: 4 -0.503786730328E+03 0.13337E-04 -0.22656E-04 1632 0.350E-02 0.171E-02
DAV: 5 -0.503786732304E+03 -0.19755E-05 -0.45142E-05 1224 0.160E-02
72 F= -.50378673E+03 E0= -.50379458E+03 d E =-.263972E-02
trial-energy change: -0.002640 1 .order -0.002581 -0.004294 -0.000868
step: 0.9699(harm= 0.9923) dis= 0.01101 next Energy= -503.786831 (dE=-0.274E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503786829375E+03 -0.99046E-04 -0.29229E-02 1392 0.420E-01 0.440E-02
DAV: 2 -0.503786862049E+03 -0.32675E-04 -0.50838E-04 1712 0.497E-02 0.267E-02
DAV: 3 -0.503786855713E+03 0.63364E-05 -0.26490E-05 1232 0.133E-02
73 F= -.50378686E+03 E0= -.50379473E+03 d E =-.276313E-02
curvature: -2.16 expect dE=-0.877E-02 dE for cont linesearch -0.477E-05
trial: gam= 0.75481 g(F)= 0.406E-02 g(S)= 0.000E+00 ort = 0.230E-03 (trialstep = 0.827E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503788102891E+03 -0.12408E-02 -0.46656E-01 1376 0.167E+00 0.174E-01
DAV: 2 -0.503788600923E+03 -0.49803E-03 -0.84032E-03 1688 0.202E-01 0.111E-01
DAV: 3 -0.503788476362E+03 0.12456E-03 -0.53569E-04 1648 0.566E-02 0.585E-02
DAV: 4 -0.503788468928E+03 0.74345E-05 -0.20385E-04 1640 0.324E-02 0.159E-02
DAV: 5 -0.503788469899E+03 -0.97179E-06 -0.36011E-05 1176 0.146E-02
74 F= -.50378847E+03 E0= -.50379643E+03 d E =-.161419E-02
trial-energy change: -0.001614 1 .order -0.001584 -0.003502 0.000334
step: 0.7554(harm= 0.7554) dis= 0.00779 next Energy= -503.788455 (dE=-0.160E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503788479691E+03 -0.10763E-04 -0.35007E-03 1384 0.144E-01 0.148E-02
DAV: 2 -0.503788482003E+03 -0.23121E-05 -0.60119E-05 1528 0.173E-02
75 F= -.50378848E+03 E0= -.50379645E+03 d E =-.162629E-02
curvature: -1.61 expect dE=-0.604E-02 dE for cont linesearch -0.448E-06
trial: gam= 0.95876 g(F)= 0.375E-02 g(S)= 0.000E+00 ort = 0.709E-04 (trialstep = 0.716E+00)
search vector abs. value= 0.205E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503789758088E+03 -0.12784E-02 -0.35960E-01 1376 0.147E+00 0.151E-01
DAV: 2 -0.503790141740E+03 -0.38365E-03 -0.60749E-03 1688 0.174E-01 0.938E-02
DAV: 3 -0.503790061361E+03 0.80379E-04 -0.40430E-04 1696 0.494E-02 0.484E-02
DAV: 4 -0.503790057237E+03 0.41238E-05 -0.13149E-04 1632 0.269E-02 0.147E-02
DAV: 5 -0.503790057394E+03 -0.15682E-06 -0.24389E-05 1096 0.124E-02
76 F= -.50379006E+03 E0= -.50379810E+03 d E =-.157539E-02
trial-energy change: -0.001575 1 .order -0.001580 -0.002736 -0.000423
step: 0.8475(harm= 0.8475) dis= 0.00887 next Energy= -503.790100 (dE=-0.162E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503790092199E+03 -0.34962E-04 -0.12104E-02 1420 0.270E-01 0.290E-02
DAV: 2 -0.503790107137E+03 -0.14938E-04 -0.21285E-04 1704 0.326E-02 0.177E-02
DAV: 3 -0.503790104603E+03 0.25336E-05 -0.12571E-05 932 0.953E-03
77 F= -.50379010E+03 E0= -.50379818E+03 d E =-.162260E-02
curvature: -2.27 expect dE=-0.699E-02 dE for cont linesearch -0.792E-06
trial: gam= 0.75925 g(F)= 0.308E-02 g(S)= 0.000E+00 ort = 0.845E-04 (trialstep = 0.743E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503791414495E+03 -0.13074E-02 -0.28745E-01 1376 0.132E+00 0.141E-01
DAV: 2 -0.503791717668E+03 -0.30317E-03 -0.48867E-03 1688 0.154E-01 0.874E-02
DAV: 3 -0.503791641001E+03 0.76667E-04 -0.27541E-04 1664 0.430E-02 0.437E-02
DAV: 4 -0.503791639355E+03 0.16461E-05 -0.13031E-04 1600 0.283E-02 0.119E-02
DAV: 5 -0.503791639559E+03 -0.20404E-06 -0.29421E-05 1048 0.135E-02
78 F= -.50379164E+03 E0= -.50379968E+03 d E =-.153496E-02
trial-energy change: -0.001535 1 .order -0.001499 -0.002334 -0.000665
step: 1.0388(harm= 1.0388) dis= 0.00972 next Energy= -503.791737 (dE=-0.163E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503791755588E+03 -0.11623E-03 -0.45982E-02 1384 0.528E-01 0.572E-02
DAV: 2 -0.503791810054E+03 -0.54466E-04 -0.81251E-04 1696 0.623E-02 0.351E-02
DAV: 3 -0.503791798108E+03 0.11946E-04 -0.39914E-05 1424 0.170E-02 0.178E-02
DAV: 4 -0.503791797882E+03 0.22582E-06 -0.22214E-05 1064 0.124E-02
79 F= -.50379180E+03 E0= -.50379986E+03 d E =-.169328E-02
curvature: -2.48 expect dE=-0.897E-02 dE for cont linesearch -0.533E-06
trial: gam= 1.18315 g(F)= 0.362E-02 g(S)= 0.000E+00 ort = 0.568E-04 (trialstep = 0.486E+00)
search vector abs. value= 0.248E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503792946635E+03 -0.11485E-02 -0.16893E-01 1376 0.101E+00 0.112E-01
DAV: 2 -0.503793111221E+03 -0.16459E-03 -0.26877E-03 1688 0.114E-01 0.702E-02
DAV: 3 -0.503793071978E+03 0.39242E-04 -0.17851E-04 1672 0.346E-02 0.333E-02
DAV: 4 -0.503793072788E+03 -0.80962E-06 -0.65706E-05 1504 0.207E-02
80 F= -.50379307E+03 E0= -.50380113E+03 d E =-.127491E-02
trial-energy change: -0.001275 1 .order -0.001237 -0.001790 -0.000684
step: 0.7869(harm= 0.7869) dis= 0.00978 next Energy= -503.793247 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503793270157E+03 -0.19818E-03 -0.64894E-02 1376 0.626E-01 0.705E-02
DAV: 2 -0.503793339896E+03 -0.69739E-04 -0.10534E-03 1712 0.711E-02 0.438E-02
DAV: 3 -0.503793325427E+03 0.14469E-04 -0.63312E-05 1608 0.209E-02 0.209E-02
DAV: 4 -0.503793325791E+03 -0.36373E-06 -0.23983E-05 1120 0.133E-02
81 F= -.50379333E+03 E0= -.50380134E+03 d E =-.152791E-02
curvature: -2.64 expect dE=-0.842E-02 dE for cont linesearch -0.124E-05
trial: gam= 0.87337 g(F)= 0.319E-02 g(S)= 0.000E+00 ort = 0.108E-03 (trialstep = 0.546E+00)
search vector abs. value= 0.223E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503794495100E+03 -0.11697E-02 -0.17845E-01 1376 0.102E+00 0.118E-01
DAV: 2 -0.503794675246E+03 -0.18015E-03 -0.28482E-03 1672 0.120E-01 0.743E-02
DAV: 3 -0.503794636522E+03 0.38724E-04 -0.27608E-04 1656 0.406E-02 0.338E-02
DAV: 4 -0.503794639672E+03 -0.31500E-05 -0.79313E-05 1520 0.211E-02
82 F= -.50379464E+03 E0= -.50380273E+03 d E =-.131388E-02
trial-energy change: -0.001314 1 .order -0.001273 -0.001792 -0.000754
step: 0.8369(harm= 0.9428) dis= 0.00978 next Energy= -503.794846 (dE=-0.152E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503794883696E+03 -0.24717E-03 -0.50674E-02 1376 0.543E-01 0.639E-02
DAV: 2 -0.503794941767E+03 -0.58071E-04 -0.84049E-04 1672 0.649E-02 0.402E-02
DAV: 3 -0.503794931045E+03 0.10723E-04 -0.73162E-05 1592 0.214E-02 0.187E-02
DAV: 4 -0.503794932204E+03 -0.11595E-05 -0.23617E-05 1112 0.120E-02
83 F= -.50379493E+03 E0= -.50380304E+03 d E =-.160641E-02
curvature: -2.97 expect dE=-0.603E-02 dE for cont linesearch -0.306E-04
ZBRENT: increasing intervall
opt : 1.4181 next Energy= -503.794687 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503794493434E+03 0.43761E-03 -0.20201E-01 1376 0.108E+00 0.125E-01
DAV: 2 -0.503794702960E+03 -0.20953E-03 -0.32478E-03 1680 0.128E-01 0.789E-02
DAV: 3 -0.503794658360E+03 0.44600E-04 -0.30658E-04 1656 0.429E-02 0.361E-02
DAV: 4 -0.503794662090E+03 -0.37300E-05 -0.91418E-05 1544 0.228E-02
84 F= -.50379466E+03 E0= -.50380288E+03 d E =-.133630E-02
curvature: 23.75 expect dE= 0.157E+00 dE for cont linesearch 0.264E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9726 next Energy= -503.794965 (dE=-0.164E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503794892468E+03 -0.23411E-03 -0.11834E-01 1376 0.829E-01 0.941E-02
DAV: 2 -0.503794996925E+03 -0.10446E-03 -0.18425E-03 1648 0.973E-02 0.594E-02
DAV: 3 -0.503794970668E+03 0.26257E-04 -0.19645E-04 1656 0.338E-02 0.268E-02
DAV: 4 -0.503794973120E+03 -0.24512E-05 -0.51709E-05 1328 0.168E-02
85 F= -.50379497E+03 E0= -.50380303E+03 d E =-.164733E-02
curvature: -0.29 expect dE=-0.768E-03 dE for cont linesearch -0.283E-06
trial: gam= 0.84080 g(F)= 0.263E-02 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.631E+00)
search vector abs. value= 0.186E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503796017801E+03 -0.10471E-02 -0.21160E-01 1376 0.111E+00 0.125E-01
DAV: 2 -0.503796220733E+03 -0.20293E-03 -0.33472E-03 1680 0.126E-01 0.779E-02
DAV: 3 -0.503796170506E+03 0.50227E-04 -0.20838E-04 1640 0.365E-02 0.362E-02
DAV: 4 -0.503796171811E+03 -0.13052E-05 -0.78873E-05 1504 0.209E-02
86 F= -.50379617E+03 E0= -.50380446E+03 d E =-.119869E-02
trial-energy change: -0.001199 1 .order -0.001184 -0.001737 -0.000630
step: 0.9913(harm= 0.9913) dis= 0.01048 next Energy= -503.796336 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503796340750E+03 -0.17024E-03 -0.69082E-02 1376 0.637E-01 0.740E-02
DAV: 2 -0.503796415088E+03 -0.74338E-04 -0.11201E-03 1688 0.730E-02 0.455E-02
DAV: 3 -0.503796400842E+03 0.14246E-04 -0.66541E-05 1584 0.208E-02 0.216E-02
DAV: 4 -0.503796401574E+03 -0.73212E-06 -0.24332E-05 1040 0.122E-02
87 F= -.50379640E+03 E0= -.50380475E+03 d E =-.142845E-02
curvature: -3.35 expect dE=-0.107E-01 dE for cont linesearch -0.392E-05
trial: gam= 1.14905 g(F)= 0.320E-02 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.466E+00)
search vector abs. value= 0.281E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503797388394E+03 -0.98755E-03 -0.17339E-01 1376 0.101E+00 0.115E-01
DAV: 2 -0.503797547345E+03 -0.15895E-03 -0.26021E-03 1680 0.112E-01 0.707E-02
DAV: 3 -0.503797508306E+03 0.39039E-04 -0.14949E-04 1624 0.319E-02 0.328E-02
DAV: 4 -0.503797510539E+03 -0.22324E-05 -0.65519E-05 1472 0.186E-02
88 F= -.50379751E+03 E0= -.50380588E+03 d E =-.110896E-02
trial-energy change: -0.001109 1 .order -0.001069 -0.001568 -0.000570
step: 0.7320(harm= 0.7320) dis= 0.00862 next Energy= -503.797634 (dE=-0.123E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503797666056E+03 -0.15775E-03 -0.57009E-02 1376 0.581E-01 0.669E-02
DAV: 2 -0.503797723217E+03 -0.57162E-04 -0.87834E-04 1688 0.652E-02 0.409E-02
DAV: 3 -0.503797711496E+03 0.11722E-04 -0.47347E-05 1504 0.181E-02 0.193E-02
DAV: 4 -0.503797712293E+03 -0.79722E-06 -0.20507E-05 1064 0.109E-02
89 F= -.50379771E+03 E0= -.50380607E+03 d E =-.131072E-02
curvature: -3.06 expect dE=-0.749E-02 dE for cont linesearch -0.169E-05
trial: gam= 0.81479 g(F)= 0.245E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.519E+00)
search vector abs. value= 0.213E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503798666369E+03 -0.95487E-03 -0.15990E-01 1376 0.958E-01 0.110E-01
DAV: 2 -0.503798803939E+03 -0.13757E-03 -0.22848E-03 1672 0.106E-01 0.677E-02
DAV: 3 -0.503798771860E+03 0.32079E-04 -0.17776E-04 1648 0.330E-02 0.278E-02
DAV: 4 -0.503798774170E+03 -0.23097E-05 -0.47223E-05 1296 0.154E-02
90 F= -.50379877E+03 E0= -.50380701E+03 d E =-.106188E-02
trial-energy change: -0.001062 1 .order -0.001037 -0.001325 -0.000749
step: 1.1936(harm= 1.1936) dis= 0.01306 next Energy= -503.799236 (dE=-0.152E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503799125815E+03 -0.35395E-03 -0.27019E-01 1376 0.125E+00 0.142E-01
DAV: 2 -0.503799366640E+03 -0.24083E-03 -0.38866E-03 1672 0.138E-01 0.878E-02
DAV: 3 -0.503799312622E+03 0.54018E-04 -0.29582E-04 1656 0.427E-02 0.365E-02
DAV: 4 -0.503799317016E+03 -0.43941E-05 -0.83046E-05 1528 0.203E-02
91 F= -.50379932E+03 E0= -.50380741E+03 d E =-.160472E-02
curvature: -4.98 expect dE=-0.137E-01 dE for cont linesearch -0.586E-07
trial: gam= 1.14165 g(F)= 0.274E-02 g(S)= 0.000E+00 ort =-0.158E-04 (trialstep = 0.457E+00)
search vector abs. value= 0.305E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503800219410E+03 -0.90679E-03 -0.16343E-01 1376 0.967E-01 0.114E-01
DAV: 2 -0.503800354878E+03 -0.13547E-03 -0.22134E-03 1680 0.103E-01 0.708E-02
DAV: 3 -0.503800327991E+03 0.26888E-04 -0.15496E-04 1664 0.314E-02 0.275E-02
DAV: 4 -0.503800330557E+03 -0.25661E-05 -0.44210E-05 1256 0.147E-02
92 F= -.50380033E+03 E0= -.50380840E+03 d E =-.101354E-02
trial-energy change: -0.001014 1 .order -0.000978 -0.001246 -0.000711
step: 1.0654(harm= 1.0654) dis= 0.01359 next Energy= -503.800768 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503800627145E+03 -0.29915E-03 -0.28884E-01 1376 0.129E+00 0.151E-01
DAV: 2 -0.503800869507E+03 -0.24236E-03 -0.39108E-03 1688 0.137E-01 0.934E-02
DAV: 3 -0.503800821074E+03 0.48433E-04 -0.27256E-04 1664 0.416E-02 0.367E-02
DAV: 4 -0.503800825676E+03 -0.46021E-05 -0.81333E-05 1504 0.196E-02
93 F= -.50380083E+03 E0= -.50380889E+03 d E =-.150866E-02
curvature: -5.96 expect dE=-0.189E-01 dE for cont linesearch -0.156E-05
trial: gam= 1.15804 g(F)= 0.317E-02 g(S)= 0.000E+00 ort =-0.892E-04 (trialstep = 0.402E+00)
search vector abs. value= 0.438E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503801559568E+03 -0.73849E-03 -0.20463E-01 1376 0.107E+00 0.121E-01
DAV: 2 -0.503801762496E+03 -0.20293E-03 -0.29868E-03 1664 0.119E-01 0.768E-02
DAV: 3 -0.503801722689E+03 0.39807E-04 -0.19435E-04 1672 0.369E-02 0.308E-02
DAV: 4 -0.503801728053E+03 -0.53636E-05 -0.75459E-05 1448 0.191E-02
94 F= -.50380173E+03 E0= -.50380989E+03 d E =-.902377E-03
trial-energy change: -0.000902 1 .order -0.000857 -0.001235 -0.000480
step: 0.5722(harm= 0.6586) dis= 0.00780 next Energy= -503.801833 (dE=-0.101E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503801849860E+03 -0.12717E-03 -0.36593E-02 1384 0.453E-01 0.521E-02
DAV: 2 -0.503801890871E+03 -0.41011E-04 -0.55732E-04 1664 0.512E-02 0.326E-02
DAV: 3 -0.503801884916E+03 0.59547E-05 -0.29763E-05 1272 0.151E-02
95 F= -.50380188E+03 E0= -.50381011E+03 d E =-.105924E-02
curvature: -4.17 expect dE=-0.642E-02 dE for cont linesearch -0.261E-04
ZBRENT: increasing intervall
opt : 0.9118 next Energy= -503.801836 (dE=-0.101E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503801691372E+03 0.19950E-03 -0.14474E-01 1376 0.902E-01 0.102E-01
DAV: 2 -0.503801828383E+03 -0.13701E-03 -0.20446E-03 1656 0.988E-02 0.643E-02
DAV: 3 -0.503801801790E+03 0.26593E-04 -0.13174E-04 1664 0.300E-02 0.252E-02
DAV: 4 -0.503801805150E+03 -0.33594E-05 -0.47444E-05 1216 0.152E-02
96 F= -.50380181E+03 E0= -.50381010E+03 d E =-.979474E-03
curvature: 7.89 expect dE= 0.326E-01 dE for cont linesearch 0.228E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6801 next Energy= -503.801913 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503801876291E+03 -0.74501E-04 -0.67540E-02 1376 0.615E-01 0.681E-02
DAV: 2 -0.503801931756E+03 -0.55466E-04 -0.95036E-04 1664 0.679E-02 0.438E-02
DAV: 3 -0.503801916957E+03 0.14800E-04 -0.73975E-05 1568 0.224E-02 0.167E-02
DAV: 4 -0.503801918971E+03 -0.20141E-05 -0.24039E-05 1136 0.110E-02
97 F= -.50380192E+03 E0= -.50381015E+03 d E =-.109329E-02
curvature: -0.98 expect dE=-0.202E-02 dE for cont linesearch -0.254E-06
trial: gam= 0.63226 g(F)= 0.206E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.458E+00)
search vector abs. value= 0.197E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503802581636E+03 -0.66468E-03 -0.11666E-01 1376 0.812E-01 0.920E-02
DAV: 2 -0.503802674944E+03 -0.93308E-04 -0.16059E-03 1648 0.905E-02 0.574E-02
DAV: 3 -0.503802650776E+03 0.24168E-04 -0.13772E-04 1656 0.298E-02 0.231E-02
DAV: 4 -0.503802652090E+03 -0.13144E-05 -0.35108E-05 1176 0.139E-02
98 F= -.50380265E+03 E0= -.50381092E+03 d E =-.733119E-03
trial-energy change: -0.000733 1 .order -0.000729 -0.000976 -0.000483
step: 0.9058(harm= 0.9058) dis= 0.00861 next Energy= -503.802884 (dE=-0.966E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503802849980E+03 -0.19920E-03 -0.11175E-01 1376 0.795E-01 0.916E-02
DAV: 2 -0.503802950367E+03 -0.10039E-03 -0.15724E-03 1664 0.887E-02 0.566E-02
DAV: 3 -0.503802929001E+03 0.21366E-04 -0.11972E-04 1664 0.284E-02 0.230E-02
DAV: 4 -0.503802930774E+03 -0.17726E-05 -0.35686E-05 1192 0.140E-02
99 F= -.50380293E+03 E0= -.50381125E+03 d E =-.101180E-02
curvature: -4.19 expect dE=-0.669E-02 dE for cont linesearch -0.195E-05
trial: gam= 0.73661 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.958E-04 (trialstep = 0.548E+00)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503803562429E+03 -0.63343E-03 -0.99981E-02 1376 0.750E-01 0.887E-02
DAV: 2 -0.503803648384E+03 -0.85955E-04 -0.14079E-03 1664 0.821E-02 0.548E-02
DAV: 3 -0.503803630773E+03 0.17610E-04 -0.89829E-05 1656 0.240E-02 0.237E-02
DAV: 4 -0.503803631038E+03 -0.26479E-06 -0.27637E-05 1192 0.147E-02
100 F= -.50380363E+03 E0= -.50381174E+03 d E =-.700264E-03
trial-energy change: -0.000700 1 .order -0.000694 -0.000913 -0.000476
step: 1.1428(harm= 1.1428) dis= 0.00717 next Energy= -503.803883 (dE=-0.953E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503803808075E+03 -0.17730E-03 -0.11806E-01 1376 0.815E-01 0.962E-02
DAV: 2 -0.503803911083E+03 -0.10301E-03 -0.16561E-03 1656 0.892E-02 0.592E-02
DAV: 3 -0.503803891845E+03 0.19238E-04 -0.10617E-04 1664 0.259E-02 0.258E-02
DAV: 4 -0.503803892135E+03 -0.29020E-06 -0.30538E-05 1224 0.156E-02
101 F= -.50380389E+03 E0= -.50381180E+03 d E =-.961361E-03
curvature: -4.26 expect dE=-0.859E-02 dE for cont linesearch -0.768E-07
trial: gam= 1.36989 g(F)= 0.201E-02 g(S)= 0.000E+00 ort =-0.150E-04 (trialstep = 0.328E+00)
search vector abs. value= 0.253E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503804348453E+03 -0.45661E-03 -0.87625E-02 1376 0.696E-01 0.757E-02
DAV: 2 -0.503804432541E+03 -0.84088E-04 -0.12751E-03 1680 0.777E-02 0.477E-02
DAV: 3 -0.503804415804E+03 0.16737E-04 -0.82315E-05 1592 0.232E-02 0.209E-02
DAV: 4 -0.503804417052E+03 -0.12483E-05 -0.30816E-05 1192 0.139E-02
102 F= -.50380442E+03 E0= -.50381221E+03 d E =-.524917E-03
trial-energy change: -0.000525 1 .order -0.000515 -0.000653 -0.000377
step: 0.7754(harm= 0.7754) dis= 0.00646 next Energy= -503.804665 (dE=-0.773E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503804566043E+03 -0.15024E-03 -0.16396E-01 1376 0.952E-01 0.104E-01
DAV: 2 -0.503804724978E+03 -0.15894E-03 -0.23893E-03 1680 0.106E-01 0.652E-02
DAV: 3 -0.503804693678E+03 0.31300E-04 -0.15023E-04 1632 0.312E-02 0.287E-02
DAV: 4 -0.503804695842E+03 -0.21639E-05 -0.56167E-05 1424 0.187E-02
103 F= -.50380470E+03 E0= -.50381230E+03 d E =-.803706E-03
curvature: -4.92 expect dE=-0.785E-02 dE for cont linesearch -0.726E-10
trial: gam= 0.70614 g(F)= 0.160E-02 g(S)= 0.000E+00 ort =-0.611E-06 (trialstep = 0.417E+00)
search vector abs. value= 0.142E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503805151768E+03 -0.45809E-03 -0.73170E-02 1376 0.658E-01 0.744E-02
DAV: 2 -0.503805220130E+03 -0.68362E-04 -0.10871E-03 1672 0.731E-02 0.459E-02
DAV: 3 -0.503805202549E+03 0.17581E-04 -0.64565E-05 1624 0.239E-02 0.203E-02
DAV: 4 -0.503805204536E+03 -0.19869E-05 -0.38960E-05 1224 0.139E-02
104 F= -.50380520E+03 E0= -.50381288E+03 d E =-.508695E-03
trial-energy change: -0.000509 1 .order -0.000489 -0.000665 -0.000312
step: 0.7855(harm= 0.7855) dis= 0.00491 next Energy= -503.805322 (dE=-0.626E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503805319408E+03 -0.11686E-03 -0.57092E-02 1376 0.581E-01 0.657E-02
DAV: 2 -0.503805375444E+03 -0.56036E-04 -0.85476E-04 1664 0.647E-02 0.401E-02
DAV: 3 -0.503805362262E+03 0.13182E-04 -0.48762E-05 1560 0.206E-02 0.181E-02
DAV: 4 -0.503805363702E+03 -0.14400E-05 -0.29996E-05 1160 0.123E-02
105 F= -.50380536E+03 E0= -.50381308E+03 d E =-.667860E-03
curvature: -3.50 expect dE=-0.343E-02 dE for cont linesearch -0.605E-07
trial: gam= 0.62405 g(F)= 0.981E-03 g(S)= 0.000E+00 ort = 0.157E-04 (trialstep = 0.491E+00)
search vector abs. value= 0.654E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503805706985E+03 -0.34472E-03 -0.46136E-02 1376 0.520E-01 0.585E-02
DAV: 2 -0.503805753717E+03 -0.46733E-04 -0.70728E-04 1672 0.595E-02 0.367E-02
DAV: 3 -0.503805743985E+03 0.97326E-05 -0.44251E-05 1472 0.183E-02
106 F= -.50380574E+03 E0= -.50381356E+03 d E =-.380283E-03
trial-energy change: -0.000380 1 .order -0.000375 -0.000486 -0.000263
step: 1.0696(harm= 1.0696) dis= 0.00489 next Energy= -503.805893 (dE=-0.530E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503805845894E+03 -0.92176E-04 -0.63536E-02 1376 0.611E-01 0.696E-02
DAV: 2 -0.503805907817E+03 -0.61923E-04 -0.92839E-04 1672 0.681E-02 0.432E-02
DAV: 3 -0.503805895186E+03 0.12630E-04 -0.54709E-05 1552 0.204E-02 0.184E-02
DAV: 4 -0.503805896353E+03 -0.11670E-05 -0.25327E-05 1072 0.118E-02
107 F= -.50380590E+03 E0= -.50381373E+03 d E =-.532652E-03
curvature: -3.53 expect dE=-0.441E-02 dE for cont linesearch -0.133E-05
trial: gam= 1.34136 g(F)= 0.125E-02 g(S)= 0.000E+00 ort =-0.496E-04 (trialstep = 0.308E+00)
search vector abs. value= 0.129E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503806175774E+03 -0.28059E-03 -0.35601E-02 1376 0.448E-01 0.496E-02
DAV: 2 -0.503806211364E+03 -0.35589E-04 -0.50579E-04 1664 0.504E-02 0.317E-02
DAV: 3 -0.503806205046E+03 0.63174E-05 -0.34507E-05 1296 0.149E-02
108 F= -.50380621E+03 E0= -.50381403E+03 d E =-.308693E-03
trial-energy change: -0.000309 1 .order -0.000301 -0.000364 -0.000239
step: 0.8939(harm= 0.8939) dis= 0.00642 next Energy= -503.806425 (dE=-0.528E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503806348195E+03 -0.13683E-03 -0.12817E-01 1376 0.850E-01 0.939E-02
DAV: 2 -0.503806468751E+03 -0.12056E-03 -0.17581E-03 1672 0.938E-02 0.599E-02
DAV: 3 -0.503806445027E+03 0.23724E-04 -0.12160E-04 1648 0.277E-02 0.235E-02
DAV: 4 -0.503806447303E+03 -0.22759E-05 -0.37946E-05 1216 0.138E-02
109 F= -.50380645E+03 E0= -.50381418E+03 d E =-.550949E-03
curvature: -4.87 expect dE=-0.629E-02 dE for cont linesearch -0.485E-06
trial: gam= 0.94166 g(F)= 0.129E-02 g(S)= 0.000E+00 ort =-0.358E-04 (trialstep = 0.425E+00)
search vector abs. value= 0.126E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503806812394E+03 -0.36737E-03 -0.64364E-02 1376 0.611E-01 0.688E-02
DAV: 2 -0.503806878987E+03 -0.66593E-04 -0.96570E-04 1688 0.687E-02 0.432E-02
DAV: 3 -0.503806866044E+03 0.12943E-04 -0.57278E-05 1544 0.194E-02 0.189E-02
DAV: 4 -0.503806866763E+03 -0.71878E-06 -0.20709E-05 1080 0.104E-02
110 F= -.50380687E+03 E0= -.50381452E+03 d E =-.419460E-03
trial-energy change: -0.000419 1 .order -0.000404 -0.000535 -0.000273
step: 0.8698(harm= 0.8698) dis= 0.00570 next Energy= -503.806994 (dE=-0.547E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503806964903E+03 -0.98859E-04 -0.70437E-02 1376 0.639E-01 0.716E-02
DAV: 2 -0.503807039617E+03 -0.74714E-04 -0.10692E-03 1688 0.723E-02 0.448E-02
DAV: 3 -0.503807025442E+03 0.14176E-04 -0.61328E-05 1584 0.202E-02 0.201E-02
DAV: 4 -0.503807026083E+03 -0.64187E-06 -0.23590E-05 1096 0.110E-02
111 F= -.50380703E+03 E0= -.50381458E+03 d E =-.578781E-03
curvature: -4.37 expect dE=-0.369E-02 dE for cont linesearch -0.584E-07
trial: gam= 0.67114 g(F)= 0.843E-03 g(S)= 0.000E+00 ort =-0.130E-04 (trialstep = 0.514E+00)
search vector abs. value= 0.652E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503807294889E+03 -0.26945E-03 -0.61396E-02 1376 0.607E-01 0.623E-02
DAV: 2 -0.503807362856E+03 -0.67968E-04 -0.99145E-04 1664 0.700E-02 0.388E-02
DAV: 3 -0.503807348207E+03 0.14650E-04 -0.56100E-05 1528 0.194E-02 0.195E-02
DAV: 4 -0.503807347943E+03 0.26375E-06 -0.26602E-05 1128 0.121E-02
112 F= -.50380735E+03 E0= -.50381496E+03 d E =-.321860E-03
trial-energy change: -0.000322 1 .order -0.000307 -0.000429 -0.000185
step: 0.9053(harm= 0.9053) dis= 0.00430 next Energy= -503.807404 (dE=-0.378E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503807405625E+03 -0.57418E-04 -0.35643E-02 1376 0.462E-01 0.480E-02
DAV: 2 -0.503807446500E+03 -0.40875E-04 -0.58017E-04 1672 0.535E-02 0.297E-02
DAV: 3 -0.503807438147E+03 0.83529E-05 -0.29815E-05 1256 0.146E-02
113 F= -.50380744E+03 E0= -.50381505E+03 d E =-.412064E-03
curvature: -3.54 expect dE=-0.249E-02 dE for cont linesearch -0.215E-05
trial: gam= 0.77402 g(F)= 0.703E-03 g(S)= 0.000E+00 ort = 0.630E-04 (trialstep = 0.592E+00)
search vector abs. value= 0.471E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503807672194E+03 -0.22569E-03 -0.53973E-02 1376 0.582E-01 0.614E-02
DAV: 2 -0.503807727931E+03 -0.55737E-04 -0.85110E-04 1696 0.653E-02 0.383E-02
DAV: 3 -0.503807715431E+03 0.12500E-04 -0.50547E-05 1536 0.180E-02 0.193E-02
DAV: 4 -0.503807714624E+03 0.80654E-06 -0.18601E-05 1016 0.105E-02
114 F= -.50380771E+03 E0= -.50381547E+03 d E =-.276477E-03
trial-energy change: -0.000276 1 .order -0.000267 -0.000445 -0.000088
step: 0.7380(harm= 0.7380) dis= 0.00319 next Energy= -503.807716 (dE=-0.277E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503807724815E+03 -0.93838E-05 -0.33150E-03 1392 0.144E-01 0.156E-02
DAV: 2 -0.503807728833E+03 -0.40188E-05 -0.54865E-05 1456 0.167E-02
115 F= -.50380773E+03 E0= -.50381550E+03 d E =-.290686E-03
curvature: -2.31 expect dE=-0.118E-02 dE for cont linesearch -0.675E-08
trial: gam= 0.79894 g(F)= 0.509E-03 g(S)= 0.000E+00 ort = 0.371E-05 (trialstep = 0.621E+00)
search vector abs. value= 0.352E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503807920270E+03 -0.19546E-03 -0.48462E-02 1376 0.541E-01 0.576E-02
DAV: 2 -0.503807969244E+03 -0.48974E-04 -0.80393E-04 1688 0.638E-02 0.364E-02
DAV: 3 -0.503807958322E+03 0.10921E-04 -0.60535E-05 1600 0.190E-02 0.186E-02
DAV: 4 -0.503807957611E+03 0.71163E-06 -0.16449E-05 1048 0.104E-02
116 F= -.50380796E+03 E0= -.50381580E+03 d E =-.228777E-03
trial-energy change: -0.000229 1 .order -0.000218 -0.000318 -0.000118
step: 0.9867(harm= 0.9867) dis= 0.00357 next Energy= -503.807981 (dE=-0.253E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503807979741E+03 -0.21419E-04 -0.16763E-02 1376 0.319E-01 0.325E-02
DAV: 2 -0.503807999286E+03 -0.19544E-04 -0.28202E-04 1696 0.375E-02 0.202E-02
DAV: 3 -0.503807995929E+03 0.33567E-05 -0.16156E-05 976 0.106E-02
117 F= -.50380800E+03 E0= -.50381584E+03 d E =-.267096E-03
curvature: -3.39 expect dE=-0.154E-02 dE for cont linesearch -0.298E-06
trial: gam= 0.81379 g(F)= 0.453E-03 g(S)= 0.000E+00 ort = 0.176E-04 (trialstep = 0.694E+00)
search vector abs. value= 0.281E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808148660E+03 -0.14937E-03 -0.55976E-02 1376 0.582E-01 0.586E-02
DAV: 2 -0.503808205376E+03 -0.56716E-04 -0.91851E-04 1680 0.668E-02 0.360E-02
DAV: 3 -0.503808191385E+03 0.13991E-04 -0.52916E-05 1552 0.179E-02 0.192E-02
DAV: 4 -0.503808189867E+03 0.15185E-05 -0.22034E-05 1104 0.118E-02
118 F= -.50380819E+03 E0= -.50381608E+03 d E =-.193938E-03
trial-energy change: -0.000194 1 .order -0.000190 -0.000325 -0.000054
step: 0.8345(harm= 0.8345) dis= 0.00249 next Energy= -503.808191 (dE=-0.195E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808196174E+03 -0.47892E-05 -0.23169E-03 1392 0.118E-01 0.126E-02
DAV: 2 -0.503808199063E+03 -0.28887E-05 -0.38121E-05 1336 0.139E-02
119 F= -.50380820E+03 E0= -.50381607E+03 d E =-.203134E-03
curvature: -2.51 expect dE=-0.751E-03 dE for cont linesearch -0.924E-07
trial: gam= 0.61733 g(F)= 0.299E-03 g(S)= 0.000E+00 ort = 0.102E-04 (trialstep = 0.722E+00)
search vector abs. value= 0.138E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808282617E+03 -0.86442E-04 -0.26153E-02 1376 0.409E-01 0.454E-02
DAV: 2 -0.503808307936E+03 -0.25319E-04 -0.46583E-04 1672 0.486E-02 0.284E-02
DAV: 3 -0.503808299957E+03 0.79792E-05 -0.27479E-05 1264 0.137E-02
120 F= -.50380830E+03 E0= -.50381618E+03 d E =-.100894E-03
trial-energy change: -0.000101 1 .order -0.000100 -0.000221 0.000021
step: 0.6597(harm= 0.6597) dis= 0.00159 next Energy= -503.808300 (dE=-0.101E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808300888E+03 0.70481E-05 -0.24995E-04 1408 0.388E-02 0.482E-03
DAV: 2 -0.503808300946E+03 -0.58106E-07 -0.85372E-06 888 0.710E-03
121 F= -.50380830E+03 E0= -.50381620E+03 d E =-.101883E-03
curvature: -1.49 expect dE=-0.328E-03 dE for cont linesearch -0.133E-06
trial: gam= 0.81892 g(F)= 0.220E-03 g(S)= 0.000E+00 ort =-0.111E-04 (trialstep = 0.710E+00)
search vector abs. value= 0.113E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808370901E+03 -0.70013E-04 -0.26125E-02 1392 0.399E-01 0.391E-02
DAV: 2 -0.503808394246E+03 -0.23345E-04 -0.42659E-04 1664 0.471E-02 0.237E-02
DAV: 3 -0.503808388208E+03 0.60380E-05 -0.32519E-05 1400 0.146E-02
122 F= -.50380839E+03 E0= -.50381633E+03 d E =-.872616E-04
trial-energy change: -0.000087 1 .order -0.000085 -0.000150 -0.000021
step: 0.8274(harm= 0.8274) dis= 0.00158 next Energy= -503.808388 (dE=-0.872E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808389733E+03 0.45121E-05 -0.67738E-04 1456 0.652E-02 0.923E-03
DAV: 2 -0.503808389876E+03 -0.14232E-06 -0.77652E-06 920 0.694E-03
123 F= -.50380839E+03 E0= -.50381635E+03 d E =-.889298E-04
curvature: -2.22 expect dE=-0.307E-03 dE for cont linesearch -0.936E-08
trial: gam= 0.47027 g(F)= 0.138E-03 g(S)= 0.000E+00 ort =-0.218E-05 (trialstep = 0.733E+00)
search vector abs. value= 0.386E-03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808435951E+03 -0.46218E-04 -0.11899E-02 1376 0.266E-01 0.267E-02
DAV: 2 -0.503808447195E+03 -0.11244E-04 -0.20706E-04 1640 0.324E-02 0.166E-02
DAV: 3 -0.503808443490E+03 0.37050E-05 -0.12942E-05 1024 0.959E-03
124 F= -.50380844E+03 E0= -.50381640E+03 d E =-.536143E-04
trial-energy change: -0.000054 1 .order -0.000055 -0.000101 -0.000009
step: 0.8085(harm= 0.8085) dis= 0.00135 next Energy= -503.808445 (dE=-0.555E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808443347E+03 0.38478E-05 -0.10858E-04 1464 0.264E-02 0.404E-03
DAV: 2 -0.503808443397E+03 -0.49396E-07 -0.12400E-06 792 0.290E-03
125 F= -.50380844E+03 E0= -.50381641E+03 d E =-.535209E-04
curvature: -1.14 expect dE=-0.157E-03 dE for cont linesearch -0.171E-06
trial: gam= 1.05035 g(F)= 0.138E-03 g(S)= 0.000E+00 ort =-0.761E-05 (trialstep = 0.528E+00)
search vector abs. value= 0.548E-03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503808482541E+03 -0.39194E-04 -0.64161E-03 1376 0.201E-01 0.214E-02
DAV: 2 -0.503808488960E+03 -0.64194E-05 -0.11401E-04 1648 0.240E-02 0.130E-02
DAV: 3 -0.503808487135E+03 0.18249E-05 -0.55332E-06 832 0.691E-03
126 F= -.50380849E+03 E0= -.50381645E+03 d E =-.437388E-04
trial-energy change: -0.000044 1 .order -0.000044 -0.000068 -0.000020
step: 0.7498(harm= 0.7498) dis= 0.00118 next Energy= -503.808492 (dE=-0.486E-04)
reached required accuracy - stopping structural energy minimisation