Stage_1/0.005_+e2 VASP.out output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
Status:
finished
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
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
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 C N O H
POSCAR found : 4 types and 197 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 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.393473068364E+04 0.39347E+04 -0.28917E+05 896 0.111E+03
DAV: 2 -0.105532511887E+04 -0.49901E+04 -0.48079E+04 1152 0.298E+02
DAV: 3 -0.152577357711E+04 -0.47045E+03 -0.46553E+03 1032 0.968E+01
DAV: 4 -0.153769811346E+04 -0.11925E+02 -0.11872E+02 1096 0.166E+01
DAV: 5 -0.153808365099E+04 -0.38554E+00 -0.38489E+00 1104 0.279E+00 0.625E+01
DAV: 6 -0.144826370191E+04 0.89820E+02 -0.17309E+02 1008 0.196E+01 0.340E+01
DAV: 7 -0.143048413982E+04 0.17780E+02 -0.47719E+01 1072 0.113E+01 0.159E+01
DAV: 8 -0.142863995373E+04 0.18442E+01 -0.10662E+01 1040 0.497E+00 0.581E+00
DAV: 9 -0.142858792147E+04 0.52032E-01 -0.13009E+00 1056 0.236E+00 0.198E+00
DAV: 10 -0.142858517345E+04 0.27480E-02 -0.34182E-01 992 0.114E+00 0.702E-01
DAV: 11 -0.142859182638E+04 -0.66529E-02 -0.79811E-02 1032 0.493E-01 0.399E-01
DAV: 12 -0.142859274639E+04 -0.92001E-03 -0.11032E-02 984 0.240E-01 0.232E-01
DAV: 13 -0.142859184605E+04 0.90035E-03 -0.63388E-03 976 0.209E-01 0.112E-01
DAV: 14 -0.142859020599E+04 0.16401E-02 -0.32440E-03 1072 0.151E-01 0.675E-02
DAV: 15 -0.142858967312E+04 0.53287E-03 -0.13907E-03 1032 0.851E-02 0.418E-02
DAV: 16 -0.142858949282E+04 0.18030E-03 -0.22778E-04 1072 0.386E-02 0.249E-02
DAV: 17 -0.142858941171E+04 0.81111E-04 -0.36550E-05 1016 0.277E-02 0.129E-02
DAV: 18 -0.142858937078E+04 0.40924E-04 -0.25584E-05 952 0.268E-02 0.786E-03
DAV: 19 -0.142858935120E+04 0.19579E-04 -0.41902E-05 1104 0.237E-02 0.622E-03
DAV: 20 -0.142858934232E+04 0.88883E-05 -0.25202E-05 864 0.160E-02
1 F= -.14285893E+04 E0= -.14286057E+04 d E =-.142859E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142837272089E+04 0.21663E+00 -0.24186E+01 912 0.807E+00 0.147E+00
DAV: 2 -0.142843798925E+04 -0.65268E-01 -0.91353E-01 1056 0.134E+00 0.866E-01
DAV: 3 -0.142842662609E+04 0.11363E-01 -0.27755E-02 1040 0.320E-01 0.511E-01
DAV: 4 -0.142842379727E+04 0.28288E-02 -0.15223E-02 1032 0.234E-01 0.173E-01
DAV: 5 -0.142842387839E+04 -0.81117E-04 -0.32938E-03 1048 0.105E-01 0.753E-02
DAV: 6 -0.142842381756E+04 0.60824E-04 -0.32312E-04 1016 0.374E-02 0.396E-02
DAV: 7 -0.142842377845E+04 0.39110E-04 -0.77930E-05 1072 0.208E-02 0.224E-02
DAV: 8 -0.142842375154E+04 0.26916E-04 -0.17871E-05 760 0.161E-02 0.903E-03
DAV: 9 -0.142842373464E+04 0.16897E-04 -0.14838E-05 768 0.163E-02 0.550E-03
DAV: 10 -0.142842372495E+04 0.96898E-05 -0.18507E-05 808 0.169E-02
2 F= -.14284237E+04 E0= -.14284416E+04 d E =0.165617E+00
trial-energy change: 0.165617 1 .order 0.171451 -0.114684 0.457586
step: 0.2106(harm= 0.2004) dis= 0.00386 next Energy= -1428.601471 (dE=-0.121E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142856791043E+04 -0.14418E+00 -0.15042E+01 912 0.636E+00 0.116E+00
DAV: 2 -0.142861080718E+04 -0.42897E-01 -0.60096E-01 1064 0.108E+00 0.700E-01
DAV: 3 -0.142860358956E+04 0.72176E-02 -0.16856E-02 1040 0.250E-01 0.434E-01
DAV: 4 -0.142860155687E+04 0.20327E-02 -0.10756E-02 1040 0.192E-01 0.150E-01
DAV: 5 -0.142860160701E+04 -0.50138E-04 -0.23262E-03 1048 0.891E-02 0.621E-02
DAV: 6 -0.142860156569E+04 0.41326E-04 -0.22752E-04 1032 0.310E-02 0.329E-02
DAV: 7 -0.142860153935E+04 0.26336E-04 -0.56122E-05 1048 0.173E-02 0.191E-02
DAV: 8 -0.142860152089E+04 0.18464E-04 -0.11200E-05 704 0.122E-02 0.781E-03
DAV: 9 -0.142860150903E+04 0.11854E-04 -0.10041E-05 688 0.123E-02 0.465E-03
DAV: 10 -0.142860150127E+04 0.77656E-05 -0.12058E-05 720 0.141E-02
3 F= -.14286015E+04 E0= -.14286183E+04 d E =-.121590E-01
curvature: -0.10 expect dE=-0.419E-02 dE for cont linesearch -0.278E-07
trial: gam= 0.36657 g(F)= 0.419E-01 g(S)= 0.000E+00 ort =-0.178E-03 (trialstep = 0.842E+00)
search vector abs. value= 0.571E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860717498E+04 -0.56659E-02 -0.44090E+00 912 0.361E+00 0.588E-01
DAV: 2 -0.142861666917E+04 -0.94942E-02 -0.12924E-01 1032 0.551E-01 0.389E-01
DAV: 3 -0.142861509954E+04 0.15696E-02 -0.44601E-03 1032 0.147E-01 0.241E-01
DAV: 4 -0.142861494938E+04 0.15016E-03 -0.39009E-03 1000 0.111E-01 0.897E-02
DAV: 5 -0.142861492900E+04 0.20381E-04 -0.49048E-04 1120 0.488E-02 0.435E-02
DAV: 6 -0.142861492493E+04 0.40656E-05 -0.12714E-04 1040 0.216E-02 0.233E-02
DAV: 7 -0.142861491903E+04 0.59040E-05 -0.17222E-05 680 0.104E-02
4 F= -.14286149E+04 E0= -.14286313E+04 d E =-.134178E-01
trial-energy change: -0.013418 1 .order -0.013248 -0.035197 0.008702
step: 0.6783(harm= 0.6752) dis= 0.00620 next Energy= -1428.615764 (dE=-0.143E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861546147E+04 -0.53654E-03 -0.16615E-01 912 0.702E-01 0.114E-01
DAV: 2 -0.142861580031E+04 -0.33883E-03 -0.47767E-03 1032 0.106E-01 0.752E-02
DAV: 3 -0.142861574114E+04 0.59169E-04 -0.16249E-04 1032 0.281E-02 0.466E-02
DAV: 4 -0.142861573464E+04 0.65000E-05 -0.14531E-04 1008 0.217E-02 0.172E-02
DAV: 5 -0.142861573340E+04 0.12410E-05 -0.18227E-05 672 0.977E-03
5 F= -.14286157E+04 E0= -.14286320E+04 d E =-.142321E-01
curvature: -0.46 expect dE=-0.147E-01 dE for cont linesearch -0.234E-07
trial: gam= 0.75674 g(F)= 0.319E-01 g(S)= 0.000E+00 ort = 0.539E-04 (trialstep = 0.715E+00)
search vector abs. value= 0.647E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142860096334E+04 0.14771E-01 -0.41032E+00 912 0.344E+00 0.535E-01
DAV: 2 -0.142860894411E+04 -0.79808E-02 -0.11622E-01 1048 0.510E-01 0.313E-01
DAV: 3 -0.142860782005E+04 0.11241E-02 -0.35968E-03 1056 0.122E-01 0.192E-01
DAV: 4 -0.142860766498E+04 0.15507E-03 -0.25644E-03 1024 0.939E-02 0.701E-02
DAV: 5 -0.142860766226E+04 0.27134E-05 -0.41669E-04 1024 0.409E-02 0.326E-02
DAV: 6 -0.142860766290E+04 -0.63446E-06 -0.78207E-05 1016 0.153E-02
6 F= -.14286077E+04 E0= -.14286239E+04 d E =0.807050E-02
trial-energy change: 0.008070 1 .order 0.008301 -0.022834 0.039436
step: 0.2657(harm= 0.2620) dis= 0.00247 next Energy= -1428.619991 (dE=-0.426E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142861738802E+04 -0.97258E-02 -0.16151E+00 912 0.216E+00 0.336E-01
DAV: 2 -0.142862051755E+04 -0.31295E-02 -0.46507E-02 1040 0.321E-01 0.198E-01
DAV: 3 -0.142862006003E+04 0.45752E-03 -0.14282E-03 1048 0.772E-02 0.122E-01
DAV: 4 -0.142861998648E+04 0.73543E-04 -0.10549E-03 1024 0.597E-02 0.454E-02
DAV: 5 -0.142861998572E+04 0.76216E-06 -0.16868E-04 1016 0.261E-02 0.204E-02
DAV: 6 -0.142861998531E+04 0.40916E-06 -0.30623E-05 760 0.957E-03
7 F= -.14286200E+04 E0= -.14286362E+04 d E =-.425192E-02
curvature: -0.27 expect dE=-0.178E-02 dE for cont linesearch -0.171E-07
trial: gam= 0.21529 g(F)= 0.673E-02 g(S)= 0.000E+00 ort =-0.645E-04 (trialstep = 0.625E+00)
search vector abs. value= 0.970E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862111219E+04 -0.11265E-02 -0.43836E-01 912 0.113E+00 0.153E-01
DAV: 2 -0.142862205423E+04 -0.94204E-03 -0.11874E-02 1064 0.165E-01 0.954E-02
DAV: 3 -0.142862198064E+04 0.73594E-04 -0.41594E-04 1072 0.372E-02 0.583E-02
DAV: 4 -0.142862195733E+04 0.23313E-04 -0.14739E-04 1024 0.245E-02 0.200E-02
DAV: 5 -0.142862195666E+04 0.66432E-06 -0.29071E-05 760 0.124E-02
8 F= -.14286220E+04 E0= -.14286381E+04 d E =-.197135E-02
trial-energy change: -0.001971 1 .order -0.001955 -0.004194 0.000284
step: 0.5853(harm= 0.5853) dis= 0.00190 next Energy= -1428.621950 (dE=-0.196E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862196194E+04 -0.46161E-05 -0.17570E-03 912 0.718E-02 0.972E-03
DAV: 2 -0.142862196400E+04 -0.20554E-05 -0.43898E-05 808 0.107E-02
9 F= -.14286220E+04 E0= -.14286381E+04 d E =-.197869E-02
curvature: -0.42 expect dE=-0.296E-02 dE for cont linesearch -0.554E-07
trial: gam= 1.02929 g(F)= 0.701E-02 g(S)= 0.000E+00 ort = 0.356E-04 (trialstep = 0.345E+00)
search vector abs. value= 0.174E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862306243E+04 -0.11005E-02 -0.24690E-01 912 0.840E-01 0.110E-01
DAV: 2 -0.142862356251E+04 -0.50008E-03 -0.61172E-03 1032 0.116E-01 0.704E-02
DAV: 3 -0.142862352850E+04 0.34010E-04 -0.18708E-04 1080 0.260E-02 0.439E-02
DAV: 4 -0.142862351920E+04 0.93017E-05 -0.84322E-05 976 0.178E-02
10 F= -.14286235E+04 E0= -.14286397E+04 d E =-.155520E-02
trial-energy change: -0.001555 1 .order -0.001538 -0.002429 -0.000648
step: 0.4702(harm= 0.4702) dis= 0.00180 next Energy= -1428.623620 (dE=-0.166E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862359597E+04 -0.67466E-04 -0.32723E-02 912 0.306E-01 0.431E-02
DAV: 2 -0.142862366227E+04 -0.66300E-04 -0.81091E-04 1040 0.421E-02 0.272E-02
DAV: 3 -0.142862365776E+04 0.45071E-05 -0.22664E-05 696 0.996E-03
11 F= -.14286237E+04 E0= -.14286398E+04 d E =-.169376E-02
curvature: -0.58 expect dE=-0.366E-02 dE for cont linesearch -0.183E-05
trial: gam= 0.86845 g(F)= 0.631E-02 g(S)= 0.000E+00 ort = 0.234E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.198E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862444686E+04 -0.78459E-03 -0.27132E-01 912 0.879E-01 0.118E-01
DAV: 2 -0.142862500275E+04 -0.55589E-03 -0.67184E-03 1040 0.121E-01 0.696E-02
DAV: 3 -0.142862497565E+04 0.27100E-04 -0.20758E-04 1072 0.260E-02 0.421E-02
DAV: 4 -0.142862497375E+04 0.18937E-05 -0.63057E-05 976 0.162E-02
12 F= -.14286250E+04 E0= -.14286411E+04 d E =-.131599E-02
trial-energy change: -0.001316 1 .order -0.001269 -0.002112 -0.000426
step: 0.3920(harm= 0.4058) dis= 0.00181 next Energy= -1428.625019 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862502049E+04 -0.44842E-04 -0.12010E-02 912 0.184E-01 0.275E-02
DAV: 2 -0.142862504459E+04 -0.24100E-04 -0.29457E-04 1040 0.253E-02 0.152E-02
DAV: 3 -0.142862504341E+04 0.11742E-05 -0.75279E-06 528 0.569E-03
13 F= -.14286250E+04 E0= -.14286412E+04 d E =-.138565E-02
curvature: -0.60 expect dE=-0.186E-02 dE for cont linesearch -0.763E-05
trial: gam= 0.46481 g(F)= 0.311E-02 g(S)= 0.000E+00 ort = 0.502E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.785E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862561782E+04 -0.57323E-03 -0.11515E-01 912 0.569E-01 0.760E-02
DAV: 2 -0.142862583786E+04 -0.22004E-03 -0.27929E-03 1064 0.788E-02 0.455E-02
DAV: 3 -0.142862582254E+04 0.15325E-04 -0.81001E-05 1064 0.170E-02 0.271E-02
DAV: 4 -0.142862582040E+04 0.21372E-05 -0.32880E-05 856 0.116E-02
14 F= -.14286258E+04 E0= -.14286421E+04 d E =-.776985E-03
trial-energy change: -0.000777 1 .order -0.000759 -0.001127 -0.000390
step: 0.5161(harm= 0.5161) dis= 0.00156 next Energy= -1428.625905 (dE=-0.862E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862588899E+04 -0.66454E-04 -0.32402E-02 912 0.302E-01 0.416E-02
DAV: 2 -0.142862595125E+04 -0.62261E-04 -0.78869E-04 1064 0.420E-02 0.245E-02
DAV: 3 -0.142862594668E+04 0.45698E-05 -0.20254E-05 688 0.927E-03
15 F= -.14286259E+04 E0= -.14286422E+04 d E =-.903268E-03
curvature: -0.61 expect dE=-0.162E-02 dE for cont linesearch -0.263E-05
trial: gam= 0.88822 g(F)= 0.266E-02 g(S)= 0.000E+00 ort = 0.184E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.919E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862638476E+04 -0.43351E-03 -0.11484E-01 912 0.567E-01 0.741E-02
DAV: 2 -0.142862659285E+04 -0.20809E-03 -0.25798E-03 1040 0.747E-02 0.466E-02
DAV: 3 -0.142862657922E+04 0.13636E-04 -0.74881E-05 1064 0.160E-02 0.276E-02
DAV: 4 -0.142862657667E+04 0.25445E-05 -0.24906E-05 680 0.108E-02
16 F= -.14286266E+04 E0= -.14286429E+04 d E =-.629989E-03
trial-energy change: -0.000630 1 .order -0.000618 -0.000902 -0.000334
step: 0.5064(harm= 0.5064) dis= 0.00137 next Energy= -1428.626662 (dE=-0.716E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862661797E+04 -0.38753E-04 -0.39729E-02 896 0.333E-01 0.440E-02
DAV: 2 -0.142862669175E+04 -0.73780E-04 -0.90406E-04 1040 0.443E-02 0.271E-02
DAV: 3 -0.142862668698E+04 0.47709E-05 -0.22939E-05 720 0.947E-03
17 F= -.14286267E+04 E0= -.14286431E+04 d E =-.740296E-03
curvature: -0.82 expect dE=-0.258E-02 dE for cont linesearch -0.644E-06
trial: gam= 1.18039 g(F)= 0.314E-02 g(S)= 0.000E+00 ort = 0.848E-04 (trialstep = 0.203E+00)
search vector abs. value= 0.161E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862710198E+04 -0.41023E-03 -0.80199E-02 896 0.473E-01 0.609E-02
DAV: 2 -0.142862724306E+04 -0.14108E-03 -0.17337E-03 1024 0.615E-02 0.379E-02
DAV: 3 -0.142862723595E+04 0.71125E-05 -0.44909E-05 928 0.125E-02
18 F= -.14286272E+04 E0= -.14286436E+04 d E =-.548971E-03
trial-energy change: -0.000549 1 .order -0.000543 -0.000657 -0.000428
step: 0.5829(harm= 0.5829) dis= 0.00226 next Energy= -1428.627630 (dE=-0.943E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862717997E+04 0.63094E-04 -0.28084E-01 896 0.885E-01 0.113E-01
DAV: 2 -0.142862767164E+04 -0.49168E-03 -0.60610E-03 1032 0.115E-01 0.707E-02
DAV: 3 -0.142862764665E+04 0.24990E-04 -0.15976E-04 1064 0.234E-02 0.418E-02
DAV: 4 -0.142862764394E+04 0.27123E-05 -0.66758E-05 984 0.171E-02
19 F= -.14286276E+04 E0= -.14286440E+04 d E =-.956963E-03
curvature: -1.45 expect dE=-0.560E-02 dE for cont linesearch -0.494E-05
trial: gam= 1.21626 g(F)= 0.385E-02 g(S)= 0.000E+00 ort =-0.234E-03 (trialstep = 0.166E+00)
search vector abs. value= 0.272E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862804342E+04 -0.39677E-03 -0.86327E-02 896 0.489E-01 0.626E-02
DAV: 2 -0.142862819112E+04 -0.14770E-03 -0.18107E-03 1032 0.629E-02 0.389E-02
DAV: 3 -0.142862818367E+04 0.74487E-05 -0.46441E-05 984 0.129E-02
20 F= -.14286282E+04 E0= -.14286446E+04 d E =-.539735E-03
trial-energy change: -0.000540 1 .order -0.000511 -0.000592 -0.000430
step: 0.6082(harm= 0.6082) dis= 0.00256 next Energy= -1428.628729 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862768390E+04 0.50722E-03 -0.61002E-01 896 0.130E+00 0.164E-01
DAV: 2 -0.142862869246E+04 -0.10086E-02 -0.12532E-02 1024 0.165E-01 0.104E-01
DAV: 3 -0.142862863728E+04 0.55186E-04 -0.33440E-04 1096 0.336E-02 0.606E-02
DAV: 4 -0.142862863347E+04 0.38056E-05 -0.12506E-04 1024 0.232E-02 0.159E-02
DAV: 5 -0.142862863463E+04 -0.11588E-05 -0.24231E-05 704 0.993E-03
21 F= -.14286286E+04 E0= -.14286450E+04 d E =-.990692E-03
curvature: -2.31 expect dE=-0.115E-01 dE for cont linesearch -0.407E-04
trial: gam= 1.40432 g(F)= 0.498E-02 g(S)= 0.000E+00 ort =-0.691E-03 (trialstep = 0.122E+00)
search vector abs. value= 0.566E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862892167E+04 -0.28819E-03 -0.93980E-02 896 0.510E-01 0.645E-02
DAV: 2 -0.142862908308E+04 -0.16141E-03 -0.19645E-03 1016 0.653E-02 0.407E-02
DAV: 3 -0.142862907438E+04 0.86989E-05 -0.46563E-05 968 0.134E-02
22 F= -.14286291E+04 E0= -.14286455E+04 d E =-.439747E-03
trial-energy change: -0.000440 1 .order -0.000427 -0.000489 -0.000364
step: 0.4778(harm= 0.4778) dis= 0.00320 next Energy= -1428.629593 (dE=-0.958E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142862841440E+04 0.66868E-03 -0.79497E-01 896 0.148E+00 0.189E-01
DAV: 2 -0.142862970242E+04 -0.12880E-02 -0.16205E-02 1016 0.188E-01 0.121E-01
DAV: 3 -0.142862962630E+04 0.76127E-04 -0.41742E-04 1064 0.392E-02 0.697E-02
DAV: 4 -0.142862962505E+04 0.12462E-05 -0.17845E-04 1016 0.264E-02 0.182E-02
DAV: 5 -0.142862962604E+04 -0.98631E-06 -0.31361E-05 784 0.116E-02
23 F= -.14286296E+04 E0= -.14286461E+04 d E =-.991405E-03
curvature: -3.37 expect dE=-0.118E-01 dE for cont linesearch -0.387E-06
trial: gam= 0.35644 g(F)= 0.351E-02 g(S)= 0.000E+00 ort =-0.806E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863010963E+04 -0.48458E-03 -0.42253E-02 896 0.346E-01 0.456E-02
DAV: 2 -0.142863018642E+04 -0.76789E-04 -0.96707E-04 1032 0.470E-02 0.305E-02
DAV: 3 -0.142863018037E+04 0.60562E-05 -0.27552E-05 824 0.109E-02
24 F= -.14286302E+04 E0= -.14286467E+04 d E =-.554329E-03
trial-energy change: -0.000554 1 .order -0.000552 -0.000672 -0.000432
step: 0.5416(harm= 0.5416) dis= 0.00166 next Energy= -1428.630568 (dE=-0.942E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863033040E+04 -0.14398E-03 -0.13621E-01 896 0.622E-01 0.837E-02
DAV: 2 -0.142863055663E+04 -0.22623E-03 -0.30061E-03 1040 0.831E-02 0.562E-02
DAV: 3 -0.142863053632E+04 0.20314E-04 -0.99575E-05 1080 0.196E-02 0.332E-02
DAV: 4 -0.142863053311E+04 0.32077E-05 -0.42411E-05 960 0.137E-02
25 F= -.14286305E+04 E0= -.14286470E+04 d E =-.907073E-03
curvature: -0.83 expect dE=-0.361E-02 dE for cont linesearch -0.687E-05
trial: gam= 1.34013 g(F)= 0.436E-02 g(S)= 0.000E+00 ort =-0.297E-03 (trialstep = 0.123E+00)
search vector abs. value= 0.227E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863090892E+04 -0.37260E-03 -0.36597E-02 896 0.321E-01 0.428E-02
DAV: 2 -0.142863097395E+04 -0.65025E-04 -0.81703E-04 1048 0.429E-02 0.279E-02
DAV: 3 -0.142863096883E+04 0.51167E-05 -0.21281E-05 720 0.993E-03
26 F= -.14286310E+04 E0= -.14286475E+04 d E =-.435720E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000436 1 .order -0.000430 -0.000488 -0.000371
step: 0.4935(harm= 0.5146) dis= 0.00255 next Energy= -1428.631551 (dE=-0.102E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863091802E+04 0.55929E-04 -0.32694E-01 896 0.960E-01 0.126E-01
DAV: 2 -0.142863146816E+04 -0.55014E-03 -0.70831E-03 1048 0.126E-01 0.831E-02
DAV: 3 -0.142863142264E+04 0.45516E-04 -0.21216E-04 1072 0.285E-02 0.486E-02
DAV: 4 -0.142863142114E+04 0.15011E-05 -0.97188E-05 1024 0.194E-02
27 F= -.14286314E+04 E0= -.14286480E+04 d E =-.888028E-03
curvature: -1.47 expect dE=-0.689E-02 dE for cont linesearch -0.489E-04
ZBRENT: interpolating
opt : 0.4106 next Energy= -1428.631457 (dE=-0.924E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863141118E+04 0.11455E-04 -0.16285E-02 896 0.215E-01 0.260E-02
DAV: 2 -0.142863143605E+04 -0.24865E-04 -0.35578E-04 1040 0.282E-02 0.181E-02
DAV: 3 -0.142863143271E+04 0.33396E-05 -0.10783E-05 568 0.657E-03
28 F= -.14286314E+04 E0= -.14286480E+04 d E =-.899600E-03
curvature: -1.08 expect dE=-0.363E-02 dE for cont linesearch -0.230E-05
trial: gam= 0.60677 g(F)= 0.336E-02 g(S)= 0.000E+00 ort = 0.220E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863187518E+04 -0.43913E-03 -0.42057E-02 896 0.342E-01 0.437E-02
DAV: 2 -0.142863195016E+04 -0.74981E-04 -0.95386E-04 1040 0.461E-02 0.293E-02
DAV: 3 -0.142863194284E+04 0.73200E-05 -0.26654E-05 832 0.104E-02
29 F= -.14286319E+04 E0= -.14286485E+04 d E =-.510128E-03
trial-energy change: -0.000510 1 .order -0.000512 -0.000631 -0.000392
step: 0.4765(harm= 0.4765) dis= 0.00198 next Energy= -1428.632265 (dE=-0.832E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863208778E+04 -0.13762E-03 -0.11091E-01 896 0.556E-01 0.753E-02
DAV: 2 -0.142863226877E+04 -0.18099E-03 -0.23901E-03 1040 0.732E-02 0.499E-02
DAV: 3 -0.142863225086E+04 0.17913E-04 -0.77461E-05 1072 0.172E-02 0.286E-02
DAV: 4 -0.142863224956E+04 0.12917E-05 -0.32005E-05 888 0.112E-02
30 F= -.14286322E+04 E0= -.14286489E+04 d E =-.816854E-03
curvature: -0.82 expect dE=-0.237E-02 dE for cont linesearch -0.267E-05
trial: gam= 1.00430 g(F)= 0.291E-02 g(S)= 0.000E+00 ort =-0.198E-03 (trialstep = 0.197E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863261525E+04 -0.36440E-03 -0.59327E-02 896 0.407E-01 0.532E-02
DAV: 2 -0.142863272212E+04 -0.10687E-03 -0.13086E-03 1040 0.538E-02 0.347E-02
DAV: 3 -0.142863271458E+04 0.75441E-05 -0.32900E-05 848 0.121E-02
31 F= -.14286327E+04 E0= -.14286494E+04 d E =-.465012E-03
trial-energy change: -0.000465 1 .order -0.000452 -0.000534 -0.000371
step: 0.6477(harm= 0.6477) dis= 0.00296 next Energy= -1428.633127 (dE=-0.877E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863257893E+04 0.14319E-03 -0.30796E-01 896 0.927E-01 0.122E-01
DAV: 2 -0.142863310324E+04 -0.52431E-03 -0.66215E-03 1040 0.121E-01 0.797E-02
DAV: 3 -0.142863306421E+04 0.39034E-04 -0.18454E-04 1088 0.272E-02 0.470E-02
DAV: 4 -0.142863306382E+04 0.38171E-06 -0.91309E-05 1040 0.191E-02
32 F= -.14286331E+04 E0= -.14286496E+04 d E =-.814260E-03
curvature: -1.74 expect dE=-0.612E-02 dE for cont linesearch -0.428E-04
ZBRENT: interpolating
opt : 0.5391 next Energy= -1428.633096 (dE=-0.847E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863304603E+04 0.18178E-04 -0.17765E-02 896 0.223E-01 0.270E-02
DAV: 2 -0.142863307419E+04 -0.28159E-04 -0.38393E-04 1040 0.292E-02 0.187E-02
DAV: 3 -0.142863307091E+04 0.32763E-05 -0.97277E-06 560 0.637E-03
33 F= -.14286331E+04 E0= -.14286496E+04 d E =-.821346E-03
curvature: -1.32 expect dE=-0.336E-02 dE for cont linesearch -0.300E-05
trial: gam= 0.70476 g(F)= 0.254E-02 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.265E+00)
search vector abs. value= 0.100E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863342386E+04 -0.34967E-03 -0.79290E-02 896 0.471E-01 0.619E-02
DAV: 2 -0.142863357399E+04 -0.15013E-03 -0.18965E-03 1024 0.649E-02 0.399E-02
DAV: 3 -0.142863356134E+04 0.12648E-04 -0.53653E-05 1040 0.141E-02 0.236E-02
DAV: 4 -0.142863355924E+04 0.21002E-05 -0.21828E-05 656 0.994E-03
34 F= -.14286336E+04 E0= -.14286500E+04 d E =-.488335E-03
trial-energy change: -0.000488 1 .order -0.000480 -0.000708 -0.000253
step: 0.4129(harm= 0.4129) dis= 0.00140 next Energy= -1428.633621 (dE=-0.550E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863360346E+04 -0.42113E-04 -0.24436E-02 896 0.261E-01 0.367E-02
DAV: 2 -0.142863364873E+04 -0.45272E-04 -0.57720E-04 1048 0.359E-02 0.227E-02
DAV: 3 -0.142863364498E+04 0.37518E-05 -0.14682E-05 624 0.812E-03
35 F= -.14286336E+04 E0= -.14286500E+04 d E =-.574068E-03
curvature: -0.78 expect dE=-0.128E-02 dE for cont linesearch -0.185E-05
trial: gam= 0.67592 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.155E-03 (trialstep = 0.295E+00)
search vector abs. value= 0.645E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863394819E+04 -0.29946E-03 -0.61376E-02 896 0.415E-01 0.548E-02
DAV: 2 -0.142863405516E+04 -0.10697E-03 -0.13617E-03 1056 0.550E-02 0.361E-02
DAV: 3 -0.142863404712E+04 0.80378E-05 -0.37343E-05 880 0.122E-02
36 F= -.14286340E+04 E0= -.14286505E+04 d E =-.402142E-03
trial-energy change: -0.000402 1 .order -0.000403 -0.000518 -0.000289
step: 0.6679(harm= 0.6679) dis= 0.00185 next Energy= -1428.634231 (dE=-0.586E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863406875E+04 -0.13593E-04 -0.97842E-02 896 0.524E-01 0.704E-02
DAV: 2 -0.142863423352E+04 -0.16477E-03 -0.21322E-03 1048 0.690E-02 0.462E-02
DAV: 3 -0.142863422125E+04 0.12270E-04 -0.63502E-05 1064 0.155E-02 0.273E-02
DAV: 4 -0.142863422072E+04 0.53621E-06 -0.29812E-05 776 0.112E-02
37 F= -.14286342E+04 E0= -.14286507E+04 d E =-.575740E-03
curvature: -1.23 expect dE=-0.312E-02 dE for cont linesearch -0.256E-05
trial: gam= 1.63907 g(F)= 0.255E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.122E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863443463E+04 -0.21338E-03 -0.32209E-02 896 0.299E-01 0.387E-02
DAV: 2 -0.142863449127E+04 -0.56643E-04 -0.70174E-04 1040 0.388E-02 0.248E-02
DAV: 3 -0.142863448727E+04 0.40077E-05 -0.14542E-05 656 0.830E-03
38 F= -.14286345E+04 E0= -.14286510E+04 d E =-.266548E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000267 1 .order -0.000261 -0.000288 -0.000233
step: 0.4890(harm= 0.6380) dis= 0.00234 next Energy= -1428.634973 (dE=-0.752E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863437591E+04 0.11536E-03 -0.28742E-01 896 0.893E-01 0.114E-01
DAV: 2 -0.142863486287E+04 -0.48695E-03 -0.61032E-03 1040 0.114E-01 0.741E-02
DAV: 3 -0.142863483088E+04 0.31986E-04 -0.15420E-04 1064 0.239E-02 0.433E-02
DAV: 4 -0.142863483052E+04 0.35885E-06 -0.73967E-05 1024 0.180E-02
39 F= -.14286348E+04 E0= -.14286514E+04 d E =-.609804E-03
curvature: -2.42 expect dE=-0.618E-02 dE for cont linesearch -0.107E-04
trial: gam= 0.88417 g(F)= 0.256E-02 g(S)= 0.000E+00 ort =-0.293E-03 (trialstep = 0.196E+00)
search vector abs. value= 0.173E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863512510E+04 -0.29422E-03 -0.71880E-02 896 0.447E-01 0.585E-02
DAV: 2 -0.142863525243E+04 -0.12733E-03 -0.15801E-03 1016 0.584E-02 0.376E-02
DAV: 3 -0.142863524488E+04 0.75478E-05 -0.37955E-05 936 0.126E-02
40 F= -.14286352E+04 E0= -.14286518E+04 d E =-.414358E-03
trial-energy change: -0.000414 1 .order -0.000390 -0.000450 -0.000330
step: 0.7372(harm= 0.7372) dis= 0.00358 next Energy= -1428.635678 (dE=-0.847E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863464354E+04 0.60889E-03 -0.54544E-01 896 0.123E+00 0.158E-01
DAV: 2 -0.142863556895E+04 -0.92542E-03 -0.11652E-02 1016 0.158E-01 0.103E-01
DAV: 3 -0.142863551010E+04 0.58852E-04 -0.29607E-04 1064 0.335E-02 0.602E-02
DAV: 4 -0.142863550855E+04 0.15505E-05 -0.14508E-04 1024 0.257E-02 0.157E-02
DAV: 5 -0.142863550857E+04 -0.22555E-07 -0.32653E-05 856 0.120E-02
41 F= -.14286355E+04 E0= -.14286519E+04 d E =-.678050E-03
curvature: -2.77 expect dE=-0.108E-01 dE for cont linesearch -0.903E-04
ZBRENT: interpolating
opt : 0.5706 next Energy= -1428.635571 (dE=-0.741E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863548726E+04 0.21285E-04 -0.51751E-02 896 0.380E-01 0.471E-02
DAV: 2 -0.142863557372E+04 -0.86452E-04 -0.11071E-03 1016 0.489E-02 0.317E-02
DAV: 3 -0.142863556698E+04 0.67409E-05 -0.27167E-05 824 0.103E-02
42 F= -.14286356E+04 E0= -.14286520E+04 d E =-.736454E-03
curvature: -1.92 expect dE=-0.431E-02 dE for cont linesearch -0.316E-07
trial: gam= 0.89596 g(F)= 0.225E-02 g(S)= 0.000E+00 ort = 0.169E-04 (trialstep = 0.271E+00)
search vector abs. value= 0.161E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863578660E+04 -0.21288E-03 -0.13187E-01 896 0.607E-01 0.744E-02
DAV: 2 -0.142863603198E+04 -0.24538E-03 -0.29885E-03 1016 0.800E-02 0.494E-02
DAV: 3 -0.142863601556E+04 0.16417E-04 -0.72779E-05 1072 0.163E-02 0.298E-02
DAV: 4 -0.142863601311E+04 0.24518E-05 -0.32714E-05 848 0.119E-02
43 F= -.14286360E+04 E0= -.14286524E+04 d E =-.446136E-03
trial-energy change: -0.000446 1 .order -0.000427 -0.000613 -0.000241
step: 0.4463(harm= 0.4463) dis= 0.00207 next Energy= -1428.636072 (dE=-0.505E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863603793E+04 -0.22364E-04 -0.55438E-02 896 0.393E-01 0.513E-02
DAV: 2 -0.142863613783E+04 -0.99900E-04 -0.12282E-03 1024 0.514E-02 0.328E-02
DAV: 3 -0.142863613166E+04 0.61666E-05 -0.29917E-05 856 0.109E-02
44 F= -.14286361E+04 E0= -.14286525E+04 d E =-.564685E-03
curvature: -1.59 expect dE=-0.264E-02 dE for cont linesearch -0.920E-05
trial: gam= 0.59308 g(F)= 0.166E-02 g(S)= 0.000E+00 ort = 0.305E-03 (trialstep = 0.306E+00)
search vector abs. value= 0.770E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863640053E+04 -0.26270E-03 -0.82292E-02 896 0.479E-01 0.639E-02
DAV: 2 -0.142863654238E+04 -0.14185E-03 -0.18309E-03 1032 0.635E-02 0.412E-02
DAV: 3 -0.142863653220E+04 0.10182E-04 -0.55937E-05 1040 0.141E-02 0.240E-02
DAV: 4 -0.142863653145E+04 0.74402E-06 -0.19972E-05 648 0.982E-03
45 F= -.14286365E+04 E0= -.14286529E+04 d E =-.399792E-03
trial-energy change: -0.000400 1 .order -0.000387 -0.000562 -0.000213
step: 0.4916(harm= 0.4916) dis= 0.00131 next Energy= -1428.636584 (dE=-0.452E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863656000E+04 -0.27807E-04 -0.30696E-02 896 0.292E-01 0.390E-02
DAV: 2 -0.142863661547E+04 -0.55471E-04 -0.70041E-04 1032 0.392E-02 0.247E-02
DAV: 3 -0.142863661142E+04 0.40519E-05 -0.17642E-05 664 0.865E-03
46 F= -.14286366E+04 E0= -.14286530E+04 d E =-.479762E-03
curvature: -1.03 expect dE=-0.184E-02 dE for cont linesearch -0.201E-05
trial: gam= 1.19557 g(F)= 0.179E-02 g(S)= 0.000E+00 ort = 0.123E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863684562E+04 -0.23014E-03 -0.60094E-02 896 0.408E-01 0.537E-02
DAV: 2 -0.142863694719E+04 -0.10157E-03 -0.12788E-03 1024 0.527E-02 0.341E-02
DAV: 3 -0.142863694141E+04 0.57750E-05 -0.33162E-05 864 0.113E-02
47 F= -.14286369E+04 E0= -.14286533E+04 d E =-.329988E-03
trial-energy change: -0.000330 1 .order -0.000329 -0.000390 -0.000267
step: 0.6420(harm= 0.6420) dis= 0.00228 next Energy= -1428.637232 (dE=-0.620E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863677873E+04 0.16846E-03 -0.28658E-01 896 0.890E-01 0.116E-01
DAV: 2 -0.142863726414E+04 -0.48541E-03 -0.61252E-03 1024 0.115E-01 0.739E-02
DAV: 3 -0.142863723612E+04 0.28019E-04 -0.16522E-04 1064 0.247E-02 0.435E-02
DAV: 4 -0.142863723726E+04 -0.11439E-05 -0.73429E-05 1016 0.176E-02
48 F= -.14286372E+04 E0= -.14286536E+04 d E =-.625838E-03
curvature: -2.17 expect dE=-0.555E-02 dE for cont linesearch -0.998E-05
trial: gam= 1.43450 g(F)= 0.255E-02 g(S)= 0.000E+00 ort =-0.245E-03 (trialstep = 0.132E+00)
search vector abs. value= 0.288E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863743481E+04 -0.19869E-03 -0.56101E-02 896 0.393E-01 0.522E-02
DAV: 2 -0.142863753354E+04 -0.98736E-04 -0.12194E-03 1032 0.514E-02 0.328E-02
DAV: 3 -0.142863752851E+04 0.50377E-05 -0.29413E-05 832 0.113E-02
49 F= -.14286375E+04 E0= -.14286539E+04 d E =-.291245E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000291 1 .order -0.000270 -0.000290 -0.000250
step: 0.5271(harm= 0.9411) dis= 0.00288 next Energy= -1428.638273 (dE=-0.104E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863708638E+04 0.44716E-03 -0.49982E-01 896 0.117E+00 0.151E-01
DAV: 2 -0.142863793386E+04 -0.84747E-03 -0.10605E-02 1016 0.151E-01 0.967E-02
DAV: 3 -0.142863788597E+04 0.47884E-04 -0.26924E-04 1064 0.315E-02 0.562E-02
DAV: 4 -0.142863788848E+04 -0.25125E-05 -0.11999E-04 1024 0.222E-02 0.151E-02
DAV: 5 -0.142863788917E+04 -0.68148E-06 -0.22612E-05 736 0.103E-02
50 F= -.14286379E+04 E0= -.14286543E+04 d E =-.651905E-03
curvature: -4.54 expect dE=-0.127E-01 dE for cont linesearch -0.391E-05
trial: gam= 1.01511 g(F)= 0.280E-02 g(S)= 0.000E+00 ort =-0.157E-03 (trialstep = 0.189E+00)
search vector abs. value= 0.321E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863810411E+04 -0.21563E-03 -0.13000E-01 896 0.599E-01 0.761E-02
DAV: 2 -0.142863833800E+04 -0.23389E-03 -0.28202E-03 992 0.776E-02 0.481E-02
DAV: 3 -0.142863832566E+04 0.12342E-04 -0.62090E-05 1056 0.153E-02 0.281E-02
DAV: 4 -0.142863832680E+04 -0.11356E-05 -0.28760E-05 800 0.111E-02
51 F= -.14286383E+04 E0= -.14286547E+04 d E =-.437630E-03
trial-energy change: -0.000438 1 .order -0.000406 -0.000498 -0.000314
step: 0.5127(harm= 0.5127) dis= 0.00288 next Energy= -1428.638565 (dE=-0.676E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863807251E+04 0.25315E-03 -0.38238E-01 896 0.103E+00 0.131E-01
DAV: 2 -0.142863874632E+04 -0.67381E-03 -0.82514E-03 992 0.133E-01 0.831E-02
DAV: 3 -0.142863870742E+04 0.38908E-04 -0.18854E-04 1080 0.268E-02 0.488E-02
DAV: 4 -0.142863870999E+04 -0.25766E-05 -0.90933E-05 1032 0.196E-02
52 F= -.14286387E+04 E0= -.14286551E+04 d E =-.820827E-03
curvature: -3.12 expect dE=-0.671E-02 dE for cont linesearch -0.903E-07
trial: gam= 0.54841 g(F)= 0.215E-02 g(S)= 0.000E+00 ort = 0.305E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.118E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863902439E+04 -0.31698E-03 -0.82640E-02 896 0.481E-01 0.637E-02
DAV: 2 -0.142863917607E+04 -0.15168E-03 -0.18804E-03 1032 0.646E-02 0.425E-02
DAV: 3 -0.142863916596E+04 0.10112E-04 -0.49841E-05 984 0.142E-02 0.258E-02
DAV: 4 -0.142863916544E+04 0.51616E-06 -0.28727E-05 800 0.108E-02
53 F= -.14286392E+04 E0= -.14286555E+04 d E =-.455450E-03
trial-energy change: -0.000455 1 .order -0.000415 -0.000549 -0.000281
step: 0.3691(harm= 0.5203) dis= 0.00118 next Energy= -1428.639233 (dE=-0.523E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863924377E+04 -0.77813E-04 -0.17133E-02 896 0.219E-01 0.292E-02
DAV: 2 -0.142863927587E+04 -0.32104E-04 -0.39429E-04 1032 0.297E-02 0.194E-02
DAV: 3 -0.142863927361E+04 0.22646E-05 -0.91084E-06 560 0.666E-03
54 F= -.14286393E+04 E0= -.14286556E+04 d E =-.563618E-03
curvature: -0.97 expect dE=-0.132E-02 dE for cont linesearch -0.395E-04
ZBRENT: increasing intervall
opt : 0.6001 next Energy= -1428.639339 (dE=-0.629E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863919882E+04 0.77058E-04 -0.67661E-02 896 0.436E-01 0.570E-02
DAV: 2 -0.142863931664E+04 -0.11782E-03 -0.14927E-03 1032 0.576E-02 0.383E-02
DAV: 3 -0.142863930809E+04 0.85490E-05 -0.40115E-05 952 0.124E-02
55 F= -.14286393E+04 E0= -.14286556E+04 d E =-.598095E-03
curvature: -1.59 expect dE=-0.586E-02 dE for cont linesearch -0.184E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5199 next Energy= -1428.639323 (dE=-0.613E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863930676E+04 0.98741E-05 -0.85536E-03 896 0.155E-01 0.174E-02
DAV: 2 -0.142863932487E+04 -0.18107E-04 -0.21993E-04 1016 0.221E-02 0.126E-02
DAV: 3 -0.142863932324E+04 0.16318E-05 -0.45450E-06 496 0.461E-03
56 F= -.14286393E+04 E0= -.14286556E+04 d E =-.613244E-03
curvature: -1.28 expect dE=-0.363E-02 dE for cont linesearch -0.168E-06
trial: gam= 1.52368 g(F)= 0.282E-02 g(S)= 0.000E+00 ort =-0.393E-04 (trialstep = 0.120E+00)
search vector abs. value= 0.302E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863953508E+04 -0.21021E-03 -0.48463E-02 896 0.367E-01 0.455E-02
DAV: 2 -0.142863962058E+04 -0.85497E-04 -0.10555E-03 1008 0.481E-02 0.291E-02
DAV: 3 -0.142863961497E+04 0.56067E-05 -0.24126E-05 784 0.976E-03
57 F= -.14286396E+04 E0= -.14286559E+04 d E =-.291734E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000292 1 .order -0.000292 -0.000333 -0.000252
step: 0.4814(harm= 0.4959) dis= 0.00247 next Energy= -1428.640009 (dE=-0.686E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142863932061E+04 0.29997E-03 -0.43216E-01 896 0.110E+00 0.141E-01
DAV: 2 -0.142864004096E+04 -0.72035E-03 -0.91000E-03 1016 0.141E-01 0.897E-02
DAV: 3 -0.142863999666E+04 0.44300E-04 -0.24304E-04 1064 0.294E-02 0.519E-02
DAV: 4 -0.142863999771E+04 -0.10550E-05 -0.10924E-04 1024 0.211E-02 0.145E-02
DAV: 5 -0.142863999770E+04 0.17637E-07 -0.19239E-05 664 0.974E-03
58 F= -.14286400E+04 E0= -.14286562E+04 d E =-.674461E-03
curvature: -2.70 expect dE=-0.720E-02 dE for cont linesearch -0.651E-06
trial: gam= 0.68802 g(F)= 0.266E-02 g(S)= 0.000E+00 ort =-0.853E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.168E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864028873E+04 -0.29101E-03 -0.70448E-02 896 0.443E-01 0.564E-02
DAV: 2 -0.142864041271E+04 -0.12398E-03 -0.15371E-03 1032 0.581E-02 0.362E-02
DAV: 3 -0.142864040460E+04 0.81031E-05 -0.38477E-05 928 0.124E-02
59 F= -.14286404E+04 E0= -.14286566E+04 d E =-.406906E-03
trial-energy change: -0.000407 1 .order -0.000400 -0.000501 -0.000298
step: 0.4757(harm= 0.4757) dis= 0.00173 next Energy= -1428.640617 (dE=-0.619E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864039160E+04 0.21103E-04 -0.15081E-01 896 0.648E-01 0.849E-02
DAV: 2 -0.142864063777E+04 -0.24617E-03 -0.31738E-03 1040 0.838E-02 0.544E-02
DAV: 3 -0.142864062017E+04 0.17606E-04 -0.87409E-05 1072 0.182E-02 0.312E-02
DAV: 4 -0.142864061978E+04 0.38594E-06 -0.37841E-05 904 0.126E-02
60 F= -.14286406E+04 E0= -.14286568E+04 d E =-.622082E-03
curvature: -1.54 expect dE=-0.338E-02 dE for cont linesearch -0.557E-05
trial: gam= 0.87864 g(F)= 0.219E-02 g(S)= 0.000E+00 ort =-0.247E-03 (trialstep = 0.249E+00)
search vector abs. value= 0.148E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864085444E+04 -0.23427E-03 -0.10001E-01 896 0.528E-01 0.685E-02
DAV: 2 -0.142864102641E+04 -0.17197E-03 -0.21688E-03 1040 0.694E-02 0.449E-02
DAV: 3 -0.142864101311E+04 0.13297E-04 -0.59422E-05 1032 0.160E-02 0.266E-02
DAV: 4 -0.142864101240E+04 0.70792E-06 -0.31537E-05 824 0.113E-02
61 F= -.14286410E+04 E0= -.14286573E+04 d E =-.392621E-03
trial-energy change: -0.000393 1 .order -0.000356 -0.000493 -0.000218
step: 0.4473(harm= 0.4473) dis= 0.00160 next Energy= -1428.641062 (dE=-0.442E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864102640E+04 -0.13288E-04 -0.63226E-02 896 0.420E-01 0.547E-02
DAV: 2 -0.142864113534E+04 -0.10895E-03 -0.13723E-03 1040 0.553E-02 0.358E-02
DAV: 3 -0.142864112674E+04 0.86011E-05 -0.35819E-05 896 0.128E-02
62 F= -.14286411E+04 E0= -.14286574E+04 d E =-.506965E-03
curvature: -1.67 expect dE=-0.303E-02 dE for cont linesearch -0.250E-05
trial: gam= 0.70223 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.149E-03 (trialstep = 0.289E+00)
search vector abs. value= 0.930E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864140031E+04 -0.26496E-03 -0.84063E-02 896 0.485E-01 0.653E-02
DAV: 2 -0.142864154174E+04 -0.14143E-03 -0.18329E-03 1032 0.640E-02 0.422E-02
DAV: 3 -0.142864153077E+04 0.10966E-04 -0.55072E-05 1024 0.145E-02 0.245E-02
DAV: 4 -0.142864153023E+04 0.53785E-06 -0.23355E-05 688 0.105E-02
63 F= -.14286415E+04 E0= -.14286578E+04 d E =-.403489E-03
trial-energy change: -0.000403 1 .order -0.000391 -0.000555 -0.000228
step: 0.4909(harm= 0.4909) dis= 0.00135 next Energy= -1428.641598 (dE=-0.471E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864156143E+04 -0.30663E-04 -0.41589E-02 896 0.341E-01 0.454E-02
DAV: 2 -0.142864163576E+04 -0.74326E-04 -0.93368E-04 1032 0.456E-02 0.291E-02
DAV: 3 -0.142864163011E+04 0.56488E-05 -0.23299E-05 760 0.101E-02
64 F= -.14286416E+04 E0= -.14286579E+04 d E =-.503366E-03
curvature: -1.19 expect dE=-0.214E-02 dE for cont linesearch -0.298E-05
trial: gam= 1.02793 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.153E-03 (trialstep = 0.256E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864190257E+04 -0.26681E-03 -0.81960E-02 896 0.477E-01 0.643E-02
DAV: 2 -0.142864203406E+04 -0.13149E-03 -0.17332E-03 1032 0.628E-02 0.415E-02
DAV: 3 -0.142864202464E+04 0.94154E-05 -0.51201E-05 1008 0.144E-02
65 F= -.14286420E+04 E0= -.14286583E+04 d E =-.394534E-03
trial-energy change: -0.000395 1 .order -0.000394 -0.000502 -0.000287
step: 0.6003(harm= 0.6003) dis= 0.00166 next Energy= -1428.642217 (dE=-0.587E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864199600E+04 0.38061E-04 -0.14723E-01 896 0.640E-01 0.877E-02
DAV: 2 -0.142864222745E+04 -0.23145E-03 -0.30894E-03 1032 0.839E-02 0.566E-02
DAV: 3 -0.142864221049E+04 0.16964E-04 -0.94651E-05 1064 0.193E-02 0.332E-02
DAV: 4 -0.142864221061E+04 -0.12295E-06 -0.45702E-05 944 0.142E-02
66 F= -.14286422E+04 E0= -.14286584E+04 d E =-.580500E-03
curvature: -1.83 expect dE=-0.368E-02 dE for cont linesearch -0.480E-05
trial: gam= 1.22601 g(F)= 0.201E-02 g(S)= 0.000E+00 ort =-0.177E-03 (trialstep = 0.199E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864239744E+04 -0.18695E-03 -0.80117E-02 896 0.471E-01 0.626E-02
DAV: 2 -0.142864253473E+04 -0.13728E-03 -0.17338E-03 1024 0.619E-02 0.401E-02
DAV: 3 -0.142864252634E+04 0.83847E-05 -0.44755E-05 960 0.136E-02
67 F= -.14286425E+04 E0= -.14286587E+04 d E =-.315731E-03
trial-energy change: -0.000316 1 .order -0.000299 -0.000356 -0.000241
step: 0.6169(harm= 0.6169) dis= 0.00236 next Energy= -1428.642763 (dE=-0.553E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864218012E+04 0.35460E-03 -0.35088E-01 896 0.985E-01 0.130E-01
DAV: 2 -0.142864275274E+04 -0.57262E-03 -0.73728E-03 1032 0.127E-01 0.842E-02
DAV: 3 -0.142864271532E+04 0.37430E-04 -0.19700E-04 1072 0.274E-02 0.486E-02
DAV: 4 -0.142864271601E+04 -0.69286E-06 -0.94196E-05 1008 0.191E-02
68 F= -.14286427E+04 E0= -.14286589E+04 d E =-.505398E-03
curvature: -3.36 expect dE=-0.103E-01 dE for cont linesearch -0.752E-04
ZBRENT: interpolating
opt : 0.4696 next Energy= -1428.642765 (dE=-0.554E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864266001E+04 0.55301E-04 -0.43425E-02 896 0.347E-01 0.429E-02
DAV: 2 -0.142864272911E+04 -0.69098E-04 -0.91733E-04 1008 0.448E-02 0.288E-02
DAV: 3 -0.142864272306E+04 0.60520E-05 -0.22332E-05 744 0.925E-03
69 F= -.14286427E+04 E0= -.14286589E+04 d E =-.512450E-03
curvature: -2.18 expect dE=-0.420E-02 dE for cont linesearch -0.551E-05
trial: gam= 0.70850 g(F)= 0.193E-02 g(S)= 0.000E+00 ort = 0.222E-03 (trialstep = 0.253E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864297939E+04 -0.25028E-03 -0.84558E-02 896 0.485E-01 0.614E-02
DAV: 2 -0.142864313356E+04 -0.15417E-03 -0.19227E-03 1016 0.651E-02 0.395E-02
DAV: 3 -0.142864312178E+04 0.11785E-04 -0.47859E-05 960 0.134E-02 0.232E-02
DAV: 4 -0.142864311969E+04 0.20847E-05 -0.21189E-05 608 0.958E-03
70 F= -.14286431E+04 E0= -.14286593E+04 d E =-.396632E-03
trial-energy change: -0.000397 1 .order -0.000388 -0.000529 -0.000248
step: 0.4761(harm= 0.4761) dis= 0.00132 next Energy= -1428.643220 (dE=-0.497E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864314942E+04 -0.27640E-04 -0.65307E-02 896 0.426E-01 0.570E-02
DAV: 2 -0.142864326506E+04 -0.11564E-03 -0.14518E-03 1024 0.567E-02 0.357E-02
DAV: 3 -0.142864325698E+04 0.80846E-05 -0.37267E-05 912 0.121E-02
71 F= -.14286433E+04 E0= -.14286595E+04 d E =-.533915E-03
curvature: -1.37 expect dE=-0.235E-02 dE for cont linesearch -0.339E-05
trial: gam= 0.92843 g(F)= 0.171E-02 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.289E+00)
search vector abs. value= 0.124E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864349871E+04 -0.23365E-03 -0.10669E-01 896 0.546E-01 0.723E-02
DAV: 2 -0.142864367251E+04 -0.17379E-03 -0.22300E-03 1032 0.703E-02 0.481E-02
DAV: 3 -0.142864365906E+04 0.13445E-04 -0.62870E-05 1048 0.162E-02 0.281E-02
DAV: 4 -0.142864365852E+04 0.54698E-06 -0.31709E-05 816 0.116E-02
72 F= -.14286437E+04 E0= -.14286599E+04 d E =-.401541E-03
trial-energy change: -0.000402 1 .order -0.000384 -0.000541 -0.000227
step: 0.4981(harm= 0.4981) dis= 0.00154 next Energy= -1428.643723 (dE=-0.466E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864367939E+04 -0.20328E-04 -0.56636E-02 896 0.397E-01 0.522E-02
DAV: 2 -0.142864377785E+04 -0.98457E-04 -0.12282E-03 1024 0.524E-02 0.346E-02
DAV: 3 -0.142864377051E+04 0.73407E-05 -0.31241E-05 840 0.122E-02
73 F= -.14286438E+04 E0= -.14286601E+04 d E =-.513533E-03
curvature: -1.65 expect dE=-0.294E-02 dE for cont linesearch -0.587E-05
trial: gam= 1.02379 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.210E-03 (trialstep = 0.270E+00)
search vector abs. value= 0.152E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864402089E+04 -0.24304E-03 -0.11436E-01 896 0.563E-01 0.757E-02
DAV: 2 -0.142864420158E+04 -0.18069E-03 -0.23536E-03 1032 0.727E-02 0.482E-02
DAV: 3 -0.142864418931E+04 0.12266E-04 -0.67799E-05 1072 0.156E-02 0.273E-02
DAV: 4 -0.142864418981E+04 -0.49746E-06 -0.28228E-05 736 0.108E-02
74 F= -.14286442E+04 E0= -.14286605E+04 d E =-.419304E-03
trial-energy change: -0.000419 1 .order -0.000395 -0.000537 -0.000253
step: 0.5100(harm= 0.5100) dis= 0.00177 next Energy= -1428.644278 (dE=-0.508E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864421253E+04 -0.23215E-04 -0.91704E-02 896 0.504E-01 0.660E-02
DAV: 2 -0.142864436723E+04 -0.15470E-03 -0.19436E-03 1032 0.658E-02 0.418E-02
DAV: 3 -0.142864435714E+04 0.10089E-04 -0.50180E-05 1016 0.139E-02 0.243E-02
DAV: 4 -0.142864435714E+04 -0.19209E-08 -0.23559E-05 664 0.997E-03
75 F= -.14286444E+04 E0= -.14286606E+04 d E =-.586632E-03
curvature: -1.95 expect dE=-0.266E-02 dE for cont linesearch -0.349E-05
trial: gam= 0.72418 g(F)= 0.136E-02 g(S)= 0.000E+00 ort = 0.165E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.959E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864456969E+04 -0.21255E-03 -0.99009E-02 896 0.524E-01 0.688E-02
DAV: 2 -0.142864473648E+04 -0.16680E-03 -0.21218E-03 1032 0.688E-02 0.441E-02
DAV: 3 -0.142864472473E+04 0.11757E-04 -0.57559E-05 1016 0.148E-02 0.255E-02
DAV: 4 -0.142864472437E+04 0.35967E-06 -0.26812E-05 704 0.104E-02
76 F= -.14286447E+04 E0= -.14286610E+04 d E =-.367229E-03
trial-energy change: -0.000367 1 .order -0.000335 -0.000471 -0.000199
step: 0.5509(harm= 0.5509) dis= 0.00150 next Energy= -1428.644765 (dE=-0.408E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864473844E+04 -0.13715E-04 -0.53357E-02 896 0.385E-01 0.510E-02
DAV: 2 -0.142864482939E+04 -0.90952E-04 -0.11485E-03 1032 0.507E-02 0.324E-02
DAV: 3 -0.142864482302E+04 0.63728E-05 -0.28863E-05 824 0.109E-02
77 F= -.14286448E+04 E0= -.14286611E+04 d E =-.465883E-03
curvature: -1.78 expect dE=-0.290E-02 dE for cont linesearch -0.295E-05
trial: gam= 1.28510 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.196E+00)
search vector abs. value= 0.178E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864502140E+04 -0.19200E-03 -0.68636E-02 896 0.436E-01 0.578E-02
DAV: 2 -0.142864512864E+04 -0.10724E-03 -0.13889E-03 1008 0.553E-02 0.377E-02
DAV: 3 -0.142864512116E+04 0.74847E-05 -0.36397E-05 920 0.123E-02
78 F= -.14286451E+04 E0= -.14286614E+04 d E =-.298134E-03
trial-energy change: -0.000298 1 .order -0.000299 -0.000352 -0.000246
step: 0.6506(harm= 0.6506) dis= 0.00245 next Energy= -1428.645406 (dE=-0.583E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864485257E+04 0.27607E-03 -0.36853E-01 896 0.101E+00 0.131E-01
DAV: 2 -0.142864544435E+04 -0.59178E-03 -0.75544E-03 1008 0.129E-01 0.861E-02
DAV: 3 -0.142864540243E+04 0.41925E-04 -0.19801E-04 1080 0.280E-02 0.502E-02
DAV: 4 -0.142864540185E+04 0.57743E-06 -0.10560E-04 1024 0.201E-02 0.133E-02
DAV: 5 -0.142864540164E+04 0.21443E-06 -0.17365E-05 608 0.929E-03
79 F= -.14286454E+04 E0= -.14286616E+04 d E =-.578614E-03
curvature: -3.23 expect dE=-0.101E-01 dE for cont linesearch -0.205E-05
trial: gam= 1.92350 g(F)= 0.313E-02 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.746E-01)
search vector abs. value= 0.685E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864555566E+04 -0.15381E-03 -0.38827E-02 896 0.327E-01 0.422E-02
DAV: 2 -0.142864562142E+04 -0.65754E-04 -0.81073E-04 1000 0.418E-02 0.269E-02
DAV: 3 -0.142864561732E+04 0.40942E-05 -0.15425E-05 664 0.852E-03
80 F= -.14286456E+04 E0= -.14286618E+04 d E =-.215687E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000216 1 .order -0.000211 -0.000218 -0.000204
step: 0.2982(harm= 1.1385) dis= 0.00224 next Energy= -1428.647069 (dE=-0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864557454E+04 0.46873E-04 -0.34664E-01 896 0.976E-01 0.126E-01
DAV: 2 -0.142864612791E+04 -0.55336E-03 -0.70585E-03 1008 0.124E-01 0.808E-02
DAV: 3 -0.142864609118E+04 0.36732E-04 -0.16799E-04 1080 0.254E-02 0.463E-02
DAV: 4 -0.142864609212E+04 -0.94353E-06 -0.82868E-05 1032 0.182E-02
81 F= -.14286461E+04 E0= -.14286622E+04 d E =-.690484E-03
curvature: -5.01 expect dE=-0.112E-01 dE for cont linesearch -0.648E-04
ZBRENT: increasing intervall
opt : 0.7456 next Energy= -1428.645710 (dE=-0.308E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864410930E+04 0.19819E-02 -0.13951E+00 896 0.196E+00 0.252E-01
DAV: 2 -0.142864639158E+04 -0.22823E-02 -0.28847E-02 992 0.251E-01 0.162E-01
DAV: 3 -0.142864624218E+04 0.14939E-03 -0.68556E-04 1072 0.518E-02 0.938E-02
DAV: 4 -0.142864624349E+04 -0.13079E-05 -0.34828E-04 1032 0.377E-02 0.264E-02
DAV: 5 -0.142864624303E+04 0.46667E-06 -0.67781E-05 992 0.174E-02
82 F= -.14286462E+04 E0= -.14286623E+04 d E =-.841389E-03
curvature: 29.53 expect dE= 0.200E+00 dE for cont linesearch 0.395E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5200 next Energy= -1428.646197 (dE=-0.795E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864578980E+04 0.45370E-03 -0.35374E-01 896 0.986E-01 0.125E-01
DAV: 2 -0.142864634454E+04 -0.55474E-03 -0.72186E-03 984 0.126E-01 0.813E-02
DAV: 3 -0.142864630152E+04 0.43018E-04 -0.18025E-04 1072 0.258E-02 0.465E-02
DAV: 4 -0.142864629868E+04 0.28368E-05 -0.86842E-05 1032 0.188E-02
83 F= -.14286463E+04 E0= -.14286623E+04 d E =-.897047E-03
curvature: -7.80 expect dE=-0.284E-01 dE for cont linesearch -0.983E-04
ZBRENT: bisectioning
opt : 0.6328 next Energy= -1428.646403 (dE=-0.100E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864617594E+04 0.12558E-03 -0.87982E-02 896 0.492E-01 0.601E-02
DAV: 2 -0.142864631576E+04 -0.13981E-03 -0.18061E-03 984 0.626E-02 0.398E-02
DAV: 3 -0.142864630427E+04 0.11489E-04 -0.42078E-05 928 0.124E-02 0.226E-02
DAV: 4 -0.142864630319E+04 0.10800E-05 -0.20507E-05 632 0.931E-03
84 F= -.14286463E+04 E0= -.14286623E+04 d E =-.901552E-03
curvature: -8.29 expect dE=-0.415E-01 dE for cont linesearch -0.287E-04
trial: gam= 1.43234 g(F)= 0.501E-02 g(S)= 0.000E+00 ort =-0.487E-03 (trialstep = 0.885E-01)
search vector abs. value= 0.144E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864650443E+04 -0.20016E-03 -0.11265E-01 896 0.556E-01 0.723E-02
DAV: 2 -0.142864668857E+04 -0.18414E-03 -0.23305E-03 976 0.712E-02 0.467E-02
DAV: 3 -0.142864667658E+04 0.11986E-04 -0.54847E-05 1000 0.149E-02 0.271E-02
DAV: 4 -0.142864667695E+04 -0.36633E-06 -0.29969E-05 784 0.108E-02
85 F= -.14286467E+04 E0= -.14286627E+04 d E =-.373761E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000374 1 .order -0.000339 -0.000382 -0.000296
step: 0.3539(harm= 0.3930) dis= 0.00389 next Energy= -1428.647151 (dE=-0.847E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864580425E+04 0.87233E-03 -0.10126E+00 896 0.167E+00 0.214E-01
DAV: 2 -0.142864745535E+04 -0.16511E-02 -0.20906E-02 976 0.213E-01 0.139E-01
DAV: 3 -0.142864734326E+04 0.11209E-03 -0.49758E-04 1088 0.443E-02 0.806E-02
DAV: 4 -0.142864734309E+04 0.17372E-06 -0.26714E-04 1024 0.318E-02 0.211E-02
DAV: 5 -0.142864734289E+04 0.20306E-06 -0.46998E-05 912 0.147E-02
86 F= -.14286473E+04 E0= -.14286633E+04 d E =-.103970E-02
curvature: -6.46 expect dE=-0.203E-01 dE for cont linesearch -0.494E-04
ZBRENT: extrapolating
opt : 0.4756 next Energy= -1428.647407 (dE=-0.110E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864708345E+04 0.25964E-03 -0.21293E-01 896 0.764E-01 0.988E-02
DAV: 2 -0.142864744036E+04 -0.35692E-03 -0.44274E-03 976 0.977E-02 0.637E-02
DAV: 3 -0.142864741877E+04 0.21588E-04 -0.10163E-04 1088 0.202E-02 0.369E-02
DAV: 4 -0.142864741972E+04 -0.94667E-06 -0.54529E-05 984 0.144E-02
87 F= -.14286474E+04 E0= -.14286634E+04 d E =-.111653E-02
curvature: -8.35 expect dE=-0.384E-01 dE for cont linesearch -0.250E-04
trial: gam= 0.77140 g(F)= 0.459E-02 g(S)= 0.000E+00 ort =-0.658E-03 (trialstep = 0.166E+00)
search vector abs. value= 0.894E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864768447E+04 -0.26570E-03 -0.24569E-01 896 0.821E-01 0.107E-01
DAV: 2 -0.142864808925E+04 -0.40478E-03 -0.51096E-03 992 0.106E-01 0.694E-02
DAV: 3 -0.142864806208E+04 0.27169E-04 -0.12797E-04 1088 0.227E-02 0.406E-02
DAV: 4 -0.142864806173E+04 0.35157E-06 -0.67256E-05 1008 0.160E-02
88 F= -.14286481E+04 E0= -.14286641E+04 d E =-.642008E-03
trial-energy change: -0.000642 1 .order -0.000550 -0.000678 -0.000422
step: 0.2335(harm= 0.4385) dis= 0.00204 next Energy= -1428.648154 (dE=-0.734E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864818748E+04 -0.12541E-03 -0.41002E-02 896 0.335E-01 0.452E-02
DAV: 2 -0.142864825662E+04 -0.69136E-04 -0.86465E-04 1008 0.437E-02 0.288E-02
DAV: 3 -0.142864825220E+04 0.44230E-05 -0.19493E-05 736 0.967E-03
89 F= -.14286483E+04 E0= -.14286643E+04 d E =-.832477E-03
curvature: -2.08 expect dE=-0.471E-02 dE for cont linesearch -0.153E-03
ZBRENT: increasing intervall
opt : 0.3687 next Energy= -1428.648601 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864827710E+04 -0.20484E-04 -0.16156E-01 896 0.666E-01 0.880E-02
DAV: 2 -0.142864853095E+04 -0.25384E-03 -0.32719E-03 1000 0.848E-02 0.569E-02
DAV: 3 -0.142864851397E+04 0.16980E-04 -0.86797E-05 1080 0.182E-02 0.326E-02
DAV: 4 -0.142864851401E+04 -0.48189E-07 -0.42132E-05 888 0.128E-02
90 F= -.14286485E+04 E0= -.14286645E+04 d E =-.109429E-02
curvature: -4.76 expect dE=-0.131E-01 dE for cont linesearch -0.375E-04
ZBRENT: extrapolating
opt : 0.4347 next Energy= -1428.648542 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864851964E+04 -0.56789E-05 -0.39002E-02 896 0.327E-01 0.434E-02
DAV: 2 -0.142864858535E+04 -0.65708E-04 -0.81965E-04 1000 0.424E-02 0.278E-02
DAV: 3 -0.142864858112E+04 0.42372E-05 -0.18390E-05 712 0.929E-03
91 F= -.14286486E+04 E0= -.14286646E+04 d E =-.116140E-02
curvature: -3.51 expect dE=-0.122E-01 dE for cont linesearch -0.227E-04
ZBRENT: increasing intervall
opt : 0.5666 next Energy= -1428.648671 (dE=-0.125E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864837504E+04 0.21031E-03 -0.15382E-01 896 0.650E-01 0.856E-02
DAV: 2 -0.142864861687E+04 -0.24183E-03 -0.31137E-03 1000 0.826E-02 0.554E-02
DAV: 3 -0.142864860072E+04 0.16155E-04 -0.82059E-05 1080 0.177E-02 0.318E-02
DAV: 4 -0.142864860074E+04 -0.19223E-07 -0.39850E-05 864 0.125E-02
92 F= -.14286486E+04 E0= -.14286646E+04 d E =-.118101E-02
curvature: -13.89 expect dE=-0.829E-01 dE for cont linesearch -0.129E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4948 next Energy= -1428.648604 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864854429E+04 0.56423E-04 -0.45626E-02 896 0.354E-01 0.444E-02
DAV: 2 -0.142864861550E+04 -0.71202E-04 -0.93032E-04 992 0.450E-02 0.296E-02
DAV: 3 -0.142864860938E+04 0.61184E-05 -0.21670E-05 752 0.933E-03
93 F= -.14286486E+04 E0= -.14286646E+04 d E =-.118966E-02
curvature: -2.46 expect dE=-0.111E-01 dE for cont linesearch -0.109E-05
trial: gam= 0.99565 g(F)= 0.452E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.221E+00)
search vector abs. value= 0.935E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864870263E+04 -0.87134E-04 -0.47003E-01 896 0.114E+00 0.144E-01
DAV: 2 -0.142864948423E+04 -0.78160E-03 -0.98324E-03 1000 0.146E-01 0.933E-02
DAV: 3 -0.142864942600E+04 0.58222E-04 -0.22618E-04 1080 0.300E-02 0.539E-02
DAV: 4 -0.142864942202E+04 0.39869E-05 -0.11744E-04 1040 0.216E-02 0.143E-02
DAV: 5 -0.142864942238E+04 -0.36678E-06 -0.21249E-05 672 0.971E-03
94 F= -.14286494E+04 E0= -.14286654E+04 d E =-.813007E-03
trial-energy change: -0.000813 1 .order -0.000795 -0.001045 -0.000544
step: 0.4619(harm= 0.4619) dis= 0.00419 next Energy= -1428.649700 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864894307E+04 0.47895E-03 -0.55306E-01 896 0.123E+00 0.159E-01
DAV: 2 -0.142864986088E+04 -0.91781E-03 -0.11473E-02 1000 0.157E-01 0.102E-01
DAV: 3 -0.142864979809E+04 0.62789E-04 -0.26437E-04 1080 0.325E-02 0.587E-02
DAV: 4 -0.142864979697E+04 0.11210E-05 -0.13639E-04 1040 0.234E-02 0.155E-02
DAV: 5 -0.142864979717E+04 -0.20118E-06 -0.24265E-05 696 0.105E-02
95 F= -.14286498E+04 E0= -.14286658E+04 d E =-.118779E-02
curvature: -4.58 expect dE=-0.186E-01 dE for cont linesearch -0.315E-05
trial: gam= 0.89087 g(F)= 0.407E-02 g(S)= 0.000E+00 ort = 0.254E-03 (trialstep = 0.270E+00)
search vector abs. value= 0.787E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864984837E+04 -0.51408E-04 -0.57879E-01 896 0.126E+00 0.162E-01
DAV: 2 -0.142865081130E+04 -0.96292E-03 -0.12017E-02 1008 0.161E-01 0.105E-01
DAV: 3 -0.142865074618E+04 0.65119E-04 -0.27225E-04 1088 0.347E-02 0.616E-02
DAV: 4 -0.142865074661E+04 -0.43338E-06 -0.15286E-04 1048 0.248E-02 0.177E-02
DAV: 5 -0.142865074619E+04 0.42432E-06 -0.27346E-05 728 0.117E-02
96 F= -.14286507E+04 E0= -.14286667E+04 d E =-.949019E-03
trial-energy change: -0.000949 1 .order -0.000904 -0.001157 -0.000651
step: 0.4523(harm= 0.6163) dis= 0.00368 next Energy= -1428.650981 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142865067869E+04 0.67918E-04 -0.26639E-01 896 0.857E-01 0.111E-01
DAV: 2 -0.142865112779E+04 -0.44910E-03 -0.55579E-03 1008 0.110E-01 0.716E-02
DAV: 3 -0.142865109876E+04 0.29030E-04 -0.12418E-04 1088 0.237E-02 0.420E-02
DAV: 4 -0.142865109944E+04 -0.68680E-06 -0.70770E-05 1048 0.169E-02
97 F= -.14286511E+04 E0= -.14286670E+04 d E =-.130228E-02
curvature: -4.39 expect dE=-0.920E-02 dE for cont linesearch -0.385E-04
ZBRENT: increasing intervall
opt : 0.8180 next Energy= -1428.650824 (dE=-0.103E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142864947934E+04 0.16194E-02 -0.10653E+00 896 0.171E+00 0.222E-01
DAV: 2 -0.142865123495E+04 -0.17556E-02 -0.22095E-02 1008 0.219E-01 0.144E-01
DAV: 3 -0.142865111433E+04 0.12062E-03 -0.51129E-04 1080 0.476E-02 0.843E-02
DAV: 4 -0.142865111515E+04 -0.81428E-06 -0.29014E-04 1056 0.342E-02 0.244E-02
DAV: 5 -0.142865111458E+04 0.56830E-06 -0.54404E-05 944 0.161E-02
98 F= -.14286511E+04 E0= -.14286670E+04 d E =-.131741E-02
curvature: 31.45 expect dE= 0.243E+00 dE for cont linesearch 0.764E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5895 next Energy= -1428.651156 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142865061304E+04 0.50211E-03 -0.41494E-01 896 0.107E+00 0.136E-01
DAV: 2 -0.142865126948E+04 -0.65644E-03 -0.85237E-03 1008 0.136E-01 0.894E-02
DAV: 3 -0.142865121629E+04 0.53188E-04 -0.20322E-04 1080 0.294E-02 0.519E-02
DAV: 4 -0.142865121341E+04 0.28758E-05 -0.11175E-04 1032 0.211E-02 0.147E-02
DAV: 5 -0.142865121341E+04 0.65993E-08 -0.20097E-05 664 0.982E-03
99 F= -.14286512E+04 E0= -.14286671E+04 d E =-.141624E-02
curvature: -2.34 expect dE=-0.801E-02 dE for cont linesearch -0.738E-05
trial: gam= 0.94000 g(F)= 0.341E-02 g(S)= 0.000E+00 ort = 0.498E-03 (trialstep = 0.334E+00)
search vector abs. value= 0.739E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142865070291E+04 0.51050E-03 -0.85178E-01 896 0.153E+00 0.195E-01
DAV: 2 -0.142865212311E+04 -0.14202E-02 -0.17898E-02 1000 0.196E-01 0.127E-01
DAV: 3 -0.142865202328E+04 0.99824E-04 -0.42121E-04 1080 0.398E-02 0.731E-02
DAV: 4 -0.142865201831E+04 0.49711E-05 -0.20618E-04 1032 0.287E-02 0.187E-02
DAV: 5 -0.142865201916E+04 -0.84903E-06 -0.39350E-05 848 0.130E-02
100 F= -.14286520E+04 E0= -.14286679E+04 d E =-.805756E-03
trial-energy change: -0.000806 1 .order -0.000801 -0.001295 -0.000308
step: 0.4374(harm= 0.4374) dis= 0.00353 next Energy= -1428.652062 (dE=-0.849E-03)