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
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 SiC H O
POSCAR found : 4 types and 21 ions
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.507939757414E+03 0.50794E+03 -0.87849E+03 240 0.402E+02
DAV: 2 0.204536430000E+03 -0.30340E+03 -0.27913E+03 360 0.802E+01
DAV: 3 -0.360903685173E+02 -0.24063E+03 -0.23224E+03 336 0.795E+01
DAV: 4 -0.912580037855E+02 -0.55168E+02 -0.53986E+02 276 0.514E+01
DAV: 5 -0.935281103367E+02 -0.22701E+01 -0.22569E+01 312 0.126E+01 0.300E+01
DAV: 6 -0.402856507221E+02 0.53242E+02 -0.13316E+02 236 0.342E+01 0.145E+01
DAV: 7 -0.659242563757E+02 -0.25639E+02 -0.29663E+01 272 0.165E+01 0.891E+00
DAV: 8 -0.740781798507E+02 -0.81539E+01 -0.43164E+00 272 0.694E+00 0.594E+00
DAV: 9 -0.864865287030E+02 -0.12408E+02 -0.45259E+00 280 0.625E+00 0.359E+00
DAV: 10 -0.919688243468E+02 -0.54823E+01 -0.16899E+00 264 0.383E+00 0.285E+00
DAV: 11 -0.949136821094E+02 -0.29449E+01 -0.14328E+00 248 0.344E+00 0.286E+00
DAV: 12 -0.960822883518E+02 -0.11686E+01 -0.25972E-01 264 0.174E+00 0.207E+00
DAV: 13 -0.996000279360E+02 -0.35177E+01 -0.14727E+00 236 0.328E+00 0.172E+00
DAV: 14 -0.101443104652E+03 -0.18431E+01 -0.70393E-01 232 0.212E+00 0.112E+00
DAV: 15 -0.102368592714E+03 -0.92549E+00 -0.23876E-01 224 0.125E+00 0.822E-01
DAV: 16 -0.103245470911E+03 -0.87688E+00 -0.10780E-01 240 0.863E-01 0.609E-01
DAV: 17 -0.103692254783E+03 -0.44678E+00 -0.15362E-02 272 0.376E-01 0.484E-01
DAV: 18 -0.104137393088E+03 -0.44514E+00 -0.11068E-02 260 0.350E-01 0.364E-01
DAV: 19 -0.104498544374E+03 -0.36115E+00 -0.76981E-03 228 0.268E-01 0.268E-01
DAV: 20 -0.104671078367E+03 -0.17253E+00 -0.34703E-03 256 0.194E-01 0.179E-01
DAV: 21 -0.104748009998E+03 -0.76932E-01 -0.12432E-03 264 0.109E-01 0.162E-01
DAV: 22 -0.104782448410E+03 -0.34438E-01 -0.10840E-03 288 0.101E-01 0.102E-01
DAV: 23 -0.104808106305E+03 -0.25658E-01 -0.41879E-04 248 0.666E-02 0.800E-02
DAV: 24 -0.104812970766E+03 -0.48645E-02 -0.23804E-04 260 0.480E-02 0.528E-02
DAV: 25 -0.104810347335E+03 0.26234E-02 -0.85446E-05 264 0.295E-02 0.391E-02
DAV: 26 -0.104816167190E+03 -0.58199E-02 -0.56536E-05 208 0.257E-02 0.273E-02
DAV: 27 -0.104824956441E+03 -0.87893E-02 -0.69544E-05 212 0.275E-02 0.193E-02
DAV: 28 -0.104835164344E+03 -0.10208E-01 -0.35096E-05 200 0.177E-02 0.142E-02
DAV: 29 -0.104842824015E+03 -0.76597E-02 -0.12488E-05 180 0.129E-02 0.834E-03
DAV: 30 -0.104849748215E+03 -0.69242E-02 -0.11533E-05 188 0.118E-02 0.594E-03
DAV: 31 -0.104854269783E+03 -0.45216E-02 -0.10477E-05 216 0.146E-02 0.386E-03
DAV: 32 -0.104856338904E+03 -0.20691E-02 -0.47041E-06 228 0.725E-03 0.242E-03
DAV: 33 -0.104857287244E+03 -0.94834E-03 -0.23651E-06 200 0.673E-03 0.128E-03
DAV: 34 -0.104857890222E+03 -0.60298E-03 -0.13181E-06 196 0.418E-03 0.801E-04
DAV: 35 -0.104858051697E+03 -0.16148E-03 -0.44871E-07 232 0.218E-03 0.460E-04
DAV: 36 -0.104858171134E+03 -0.11944E-03 -0.22171E-07 232 0.158E-03 0.239E-04
DAV: 37 -0.104858249659E+03 -0.78525E-04 -0.13764E-07 208 0.112E-03 0.163E-04
DAV: 38 -0.104858270153E+03 -0.20495E-04 -0.47896E-08 232 0.650E-04 0.116E-04
DAV: 39 -0.104858280964E+03 -0.10811E-04 -0.20388E-08 216 0.403E-04 0.540E-05
DAV: 40 -0.104858295002E+03 -0.14038E-04 -0.15613E-08 224 0.438E-04 0.478E-05
DAV: 41 -0.104858297622E+03 -0.26203E-05 -0.54336E-09 232 0.230E-04
1 F= -.10485830E+03 E0= -.10486308E+03 d E =-.104858E+03 mag= 1.9977
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.597E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.597E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.995266590689E+02 0.53316E+01 -0.79779E+02 208 0.112E+02 0.142E+01
DAV: 2 -0.101487136828E+03 -0.19605E+01 -0.39475E+01 232 0.227E+01 0.629E+00
DAV: 3 -0.101427995725E+03 0.59141E-01 -0.27757E+00 288 0.625E+00 0.338E+00
DAV: 4 -0.101390244524E+03 0.37751E-01 -0.64734E-01 264 0.319E+00 0.161E+00
DAV: 5 -0.101573860492E+03 -0.18362E+00 -0.26696E-01 280 0.173E+00 0.762E-01
DAV: 6 -0.101649143801E+03 -0.75283E-01 -0.12459E-01 264 0.103E+00 0.570E-01
DAV: 7 -0.101678255680E+03 -0.29112E-01 -0.21510E-02 296 0.482E-01 0.399E-01
DAV: 8 -0.101709480230E+03 -0.31225E-01 -0.27044E-02 248 0.436E-01 0.229E-01
DAV: 9 -0.101730744743E+03 -0.21265E-01 -0.72907E-03 248 0.232E-01 0.142E-01
DAV: 10 -0.101750907560E+03 -0.20163E-01 -0.30593E-03 232 0.187E-01 0.660E-02
DAV: 11 -0.101759254640E+03 -0.83471E-02 -0.99109E-04 280 0.113E-01 0.550E-02
DAV: 12 -0.101767601021E+03 -0.83464E-02 -0.45449E-04 228 0.799E-02 0.334E-02
DAV: 13 -0.101776224542E+03 -0.86235E-02 -0.72586E-04 236 0.811E-02 0.240E-02
DAV: 14 -0.101780478232E+03 -0.42537E-02 -0.31662E-04 260 0.523E-02 0.155E-02
DAV: 15 -0.101783603014E+03 -0.31248E-02 -0.15375E-04 240 0.333E-02 0.942E-03
DAV: 16 -0.101785250484E+03 -0.16475E-02 -0.61776E-05 224 0.172E-02 0.660E-03
DAV: 17 -0.101786370447E+03 -0.11200E-02 -0.28384E-05 208 0.129E-02 0.395E-03
DAV: 18 -0.101787046653E+03 -0.67621E-03 -0.14732E-05 200 0.840E-03 0.281E-03
DAV: 19 -0.101787394731E+03 -0.34808E-03 -0.64902E-06 200 0.590E-03 0.185E-03
DAV: 20 -0.101787614441E+03 -0.21971E-03 -0.33282E-06 216 0.434E-03 0.129E-03
DAV: 21 -0.101787719092E+03 -0.10465E-03 -0.15923E-06 216 0.323E-03 0.816E-04
DAV: 22 -0.101787758170E+03 -0.39078E-04 -0.68565E-07 208 0.209E-03 0.607E-04
DAV: 23 -0.101787796035E+03 -0.37865E-04 -0.59016E-07 208 0.180E-03 0.308E-04
DAV: 24 -0.101787816655E+03 -0.20621E-04 -0.27523E-07 216 0.121E-03 0.254E-04
DAV: 25 -0.101787821697E+03 -0.50414E-05 -0.12213E-07 208 0.859E-04
2 F= -.10178782E+03 E0= -.10179605E+03 d E =0.307048E+01 mag= 2.0288
trial-energy change: 3.070476 1 .order 6.700436 -5.966731 19.367603
step: 0.4481(harm= 0.2355) dis= 0.07953 next Energy= -106.521906 (dE=-0.166E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.106326557574E+03 -0.45387E+01 -0.26649E+02 208 0.666E+01 0.766E+00
DAV: 2 -0.106120622352E+03 0.20594E+00 -0.15890E+01 236 0.132E+01 0.626E+00
DAV: 3 -0.106312407433E+03 -0.19179E+00 -0.12672E+00 240 0.478E+00 0.368E+00
DAV: 4 -0.106345135466E+03 -0.32728E-01 -0.15517E+00 272 0.280E+00 0.390E+00
DAV: 5 -0.106236387031E+03 0.10875E+00 -0.44106E-01 268 0.178E+00 0.214E+00
DAV: 6 -0.106244703619E+03 -0.83166E-02 -0.12863E-01 236 0.125E+00 0.149E+00
DAV: 7 -0.106261496336E+03 -0.16793E-01 -0.86897E-02 256 0.857E-01 0.273E-01
DAV: 8 -0.106273593774E+03 -0.12097E-01 -0.82597E-03 272 0.357E-01 0.175E-01
DAV: 9 -0.106284617751E+03 -0.11024E-01 -0.27483E-03 236 0.149E-01 0.795E-02
DAV: 10 -0.106291483775E+03 -0.68660E-02 -0.72082E-04 264 0.927E-02 0.580E-02
DAV: 11 -0.106297594117E+03 -0.61103E-02 -0.55730E-04 248 0.907E-02 0.372E-02
DAV: 12 -0.106301143555E+03 -0.35494E-02 -0.19060E-04 272 0.481E-02 0.245E-02
DAV: 13 -0.106306658924E+03 -0.55154E-02 -0.36835E-04 232 0.588E-02 0.162E-02
DAV: 14 -0.106308931509E+03 -0.22726E-02 -0.14488E-04 272 0.389E-02 0.146E-02
DAV: 15 -0.106310214793E+03 -0.12833E-02 -0.46028E-05 224 0.230E-02 0.102E-02
DAV: 16 -0.106311528436E+03 -0.13136E-02 -0.35108E-05 184 0.143E-02 0.678E-03
DAV: 17 -0.106312296016E+03 -0.76758E-03 -0.14792E-05 176 0.941E-03 0.364E-03
DAV: 18 -0.106312743804E+03 -0.44779E-03 -0.89049E-06 176 0.743E-03 0.218E-03
DAV: 19 -0.106313011322E+03 -0.26752E-03 -0.44758E-06 184 0.537E-03 0.157E-03
DAV: 20 -0.106313173751E+03 -0.16243E-03 -0.27248E-06 200 0.420E-03 0.129E-03
DAV: 21 -0.106313238410E+03 -0.64658E-04 -0.11144E-06 224 0.280E-03 0.870E-04
DAV: 22 -0.106313281326E+03 -0.42917E-04 -0.52724E-07 208 0.195E-03 0.459E-04
DAV: 23 -0.106313304309E+03 -0.22982E-04 -0.28325E-07 216 0.134E-03 0.270E-04
DAV: 24 -0.106313317494E+03 -0.13186E-04 -0.11334E-07 208 0.862E-04 0.179E-04
DAV: 25 -0.106313333450E+03 -0.15956E-04 -0.10402E-07 192 0.754E-04 0.123E-04
DAV: 26 -0.106313338469E+03 -0.50196E-05 -0.33591E-08 232 0.452E-04
3 F= -.10631334E+03 E0= -.10629791E+03 d E =-.145504E+01 mag= 2.0003
curvature: -0.11 expect dE=-0.418E+00 dE for cont linesearch -0.140E-02
trial: gam= 0.69082 g(F)= 0.384E+01 g(S)= 0.000E+00 ort =-0.278E+00 (trialstep = 0.841E+00)
search vector abs. value= 0.631E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.102407044503E+03 0.39063E+01 -0.42453E+02 208 0.842E+01 0.905E+00
DAV: 2 -0.103859839529E+03 -0.14528E+01 -0.19035E+01 280 0.152E+01 0.463E+00
DAV: 3 -0.103808449265E+03 0.51390E-01 -0.98867E-01 328 0.397E+00 0.302E+00
DAV: 4 -0.103880600369E+03 -0.72151E-01 -0.36415E-01 248 0.235E+00 0.147E+00
DAV: 5 -0.104005840561E+03 -0.12524E+00 -0.21213E-01 252 0.157E+00 0.590E-01
DAV: 6 -0.104056547188E+03 -0.50707E-01 -0.53719E-02 256 0.776E-01 0.272E-01
DAV: 7 -0.104081034375E+03 -0.24487E-01 -0.82806E-03 248 0.299E-01 0.160E-01
DAV: 8 -0.104106409592E+03 -0.25375E-01 -0.65809E-03 244 0.247E-01 0.788E-02
DAV: 9 -0.104114626219E+03 -0.82166E-02 -0.82626E-04 256 0.112E-01 0.488E-02
DAV: 10 -0.104121049284E+03 -0.64231E-02 -0.53380E-04 260 0.818E-02 0.344E-02
DAV: 11 -0.104125465698E+03 -0.44164E-02 -0.27605E-04 244 0.567E-02 0.245E-02
DAV: 12 -0.104131454961E+03 -0.59893E-02 -0.54732E-04 216 0.720E-02 0.154E-02
DAV: 13 -0.104134403595E+03 -0.29486E-02 -0.25796E-04 256 0.440E-02 0.103E-02
DAV: 14 -0.104136080097E+03 -0.16765E-02 -0.74146E-05 220 0.223E-02 0.765E-03
DAV: 15 -0.104137371125E+03 -0.12910E-02 -0.59290E-05 224 0.150E-02 0.469E-03
DAV: 16 -0.104138015617E+03 -0.64449E-03 -0.22412E-05 212 0.994E-03 0.296E-03
DAV: 17 -0.104138529918E+03 -0.51430E-03 -0.11659E-05 204 0.660E-03 0.206E-03
DAV: 18 -0.104138777577E+03 -0.24766E-03 -0.67078E-06 208 0.500E-03 0.125E-03
DAV: 19 -0.104138915708E+03 -0.13813E-03 -0.31860E-06 216 0.337E-03 0.941E-04
DAV: 20 -0.104138985199E+03 -0.69491E-04 -0.11562E-06 216 0.228E-03 0.578E-04
DAV: 21 -0.104139019505E+03 -0.34306E-04 -0.67699E-07 200 0.173E-03 0.449E-04
DAV: 22 -0.104139037577E+03 -0.18072E-04 -0.50338E-07 208 0.137E-03 0.286E-04
DAV: 23 -0.104139049771E+03 -0.12193E-04 -0.14658E-07 224 0.856E-04 0.162E-04
DAV: 24 -0.104139053811E+03 -0.40400E-05 -0.98431E-08 200 0.655E-04
4 F= -.10413905E+03 E0= -.10414185E+03 d E =0.217428E+01 mag= 2.0005
trial-energy change: 2.174285 1 .order 2.670167 -3.073454 8.413788
step: 0.2729(harm= 0.2251) dis= 0.05249 next Energy= -106.828631 (dE=-0.515E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.106544043653E+03 -0.24050E+01 -0.19596E+02 216 0.568E+01 0.473E+00
DAV: 2 -0.106846724545E+03 -0.30268E+00 -0.68684E+00 244 0.901E+00 0.379E+00
DAV: 3 -0.106610821774E+03 0.23590E+00 -0.94335E-01 272 0.240E+00 0.304E+00
DAV: 4 -0.106757071353E+03 -0.14625E+00 -0.23926E-01 240 0.184E+00 0.199E+00
DAV: 5 -0.106814020647E+03 -0.56949E-01 -0.97467E-01 244 0.249E+00 0.336E+00
DAV: 6 -0.106766485009E+03 0.47536E-01 -0.48921E-01 264 0.151E+00 0.481E-01
DAV: 7 -0.106789362199E+03 -0.22877E-01 -0.31621E-02 248 0.589E-01 0.281E-01
DAV: 8 -0.106796358456E+03 -0.69963E-02 -0.44544E-03 232 0.232E-01 0.125E-01
DAV: 9 -0.106799116607E+03 -0.27582E-02 -0.72151E-04 240 0.103E-01 0.773E-02
DAV: 10 -0.106801226207E+03 -0.21096E-02 -0.51064E-04 232 0.886E-02 0.356E-02
DAV: 11 -0.106802633560E+03 -0.14074E-02 -0.22779E-04 264 0.564E-02 0.374E-02
DAV: 12 -0.106804536652E+03 -0.19031E-02 -0.21061E-04 224 0.572E-02 0.150E-02
DAV: 13 -0.106805986098E+03 -0.14494E-02 -0.13614E-04 216 0.415E-02 0.163E-02
DAV: 14 -0.106807123590E+03 -0.11375E-02 -0.84453E-05 192 0.294E-02 0.708E-03
DAV: 15 -0.106807857921E+03 -0.73433E-03 -0.44843E-05 200 0.179E-02 0.574E-03
DAV: 16 -0.106808250865E+03 -0.39294E-03 -0.13877E-05 184 0.104E-02 0.295E-03
DAV: 17 -0.106808508542E+03 -0.25768E-03 -0.65594E-06 176 0.665E-03 0.211E-03
DAV: 18 -0.106808721255E+03 -0.21271E-03 -0.64351E-06 188 0.573E-03 0.151E-03
DAV: 19 -0.106808804613E+03 -0.83357E-04 -0.22432E-06 184 0.386E-03 0.981E-04
DAV: 20 -0.106808861482E+03 -0.56869E-04 -0.12960E-06 200 0.281E-03 0.715E-04
DAV: 21 -0.106808892445E+03 -0.30963E-04 -0.54315E-07 208 0.189E-03 0.415E-04
DAV: 22 -0.106808909069E+03 -0.16625E-04 -0.29900E-07 184 0.138E-03 0.314E-04
DAV: 23 -0.106808917824E+03 -0.87546E-05 -0.13824E-07 216 0.922E-04
5 F= -.10680892E+03 E0= -.10679454E+03 d E =-.495579E+00 mag= 2.0002
curvature: -0.19 expect dE=-0.491E+00 dE for cont linesearch -0.171E-03
trial: gam= 0.46447 g(F)= 0.254E+01 g(S)= 0.000E+00 ort =-0.748E-01 (trialstep = 0.728E+00)
search vector abs. value= 0.383E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.106894640510E+03 -0.85731E-01 -0.17495E+02 224 0.523E+01 0.488E+00
DAV: 2 -0.107042534792E+03 -0.14789E+00 -0.72504E+00 244 0.993E+00 0.268E+00
DAV: 3 -0.107123145334E+03 -0.80611E-01 -0.10568E+00 264 0.296E+00 0.241E+00
DAV: 4 -0.107269331178E+03 -0.14619E+00 -0.25522E-01 256 0.181E+00 0.121E+00
DAV: 5 -0.107310827684E+03 -0.41497E-01 -0.23429E-01 264 0.149E+00 0.124E+00
DAV: 6 -0.107300986746E+03 0.98409E-02 -0.14602E-01 304 0.111E+00 0.516E-01
DAV: 7 -0.107316682718E+03 -0.15696E-01 -0.14087E-02 240 0.419E-01 0.281E-01
DAV: 8 -0.107330689182E+03 -0.14006E-01 -0.57373E-03 248 0.186E-01 0.119E-01
DAV: 9 -0.107341101423E+03 -0.10412E-01 -0.14342E-03 240 0.149E-01 0.625E-02
DAV: 10 -0.107346787506E+03 -0.56861E-02 -0.47913E-04 264 0.739E-02 0.302E-02
DAV: 11 -0.107350609393E+03 -0.38219E-02 -0.17962E-04 240 0.426E-02 0.215E-02
DAV: 12 -0.107355332776E+03 -0.47234E-02 -0.41631E-04 232 0.541E-02 0.202E-02
DAV: 13 -0.107356935987E+03 -0.16032E-02 -0.10279E-04 256 0.306E-02 0.123E-02
DAV: 14 -0.107358786610E+03 -0.18506E-02 -0.11725E-04 220 0.298E-02 0.708E-03
DAV: 15 -0.107359409364E+03 -0.62275E-03 -0.30008E-05 256 0.134E-02 0.490E-03
DAV: 16 -0.107359946947E+03 -0.53758E-03 -0.13035E-05 168 0.103E-02 0.318E-03
DAV: 17 -0.107360395312E+03 -0.44837E-03 -0.13259E-05 200 0.757E-03 0.242E-03
DAV: 18 -0.107360592218E+03 -0.19691E-03 -0.48308E-06 200 0.554E-03 0.125E-03
DAV: 19 -0.107360740220E+03 -0.14800E-03 -0.26035E-06 176 0.392E-03 0.114E-03
DAV: 20 -0.107360817438E+03 -0.77218E-04 -0.13727E-06 208 0.268E-03 0.810E-04
DAV: 21 -0.107360857304E+03 -0.39866E-04 -0.60070E-07 216 0.200E-03 0.381E-04
DAV: 22 -0.107360890516E+03 -0.33212E-04 -0.41092E-07 192 0.148E-03 0.344E-04
DAV: 23 -0.107360898552E+03 -0.80360E-05 -0.15745E-07 224 0.991E-04
6 F= -.10736090E+03 E0= -.10736424E+03 d E =-.551981E+00 mag= 2.0001
trial-energy change: -0.551981 1 .order -0.606035 -1.825544 0.613475
step: 0.5253(harm= 0.5447) dis= 0.08100 next Energy= -107.447406 (dE=-0.638E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107438876580E+03 -0.77986E-01 -0.13800E+01 208 0.146E+01 0.207E+00
DAV: 2 -0.107346803722E+03 0.92073E-01 -0.75301E-01 232 0.322E+00 0.121E+00
DAV: 3 -0.107415227903E+03 -0.68424E-01 -0.19519E-01 248 0.118E+00 0.142E+00
DAV: 4 -0.107432518983E+03 -0.17291E-01 -0.11736E-01 232 0.934E-01 0.411E-01
DAV: 5 -0.107438973289E+03 -0.64543E-02 -0.25579E-02 264 0.585E-01 0.342E-01
DAV: 6 -0.107439623241E+03 -0.64995E-03 -0.95387E-03 296 0.268E-01 0.125E-01
DAV: 7 -0.107442783941E+03 -0.31607E-02 -0.12197E-03 224 0.127E-01 0.660E-02
DAV: 8 -0.107445199079E+03 -0.24151E-02 -0.18267E-04 240 0.491E-02 0.343E-02
DAV: 9 -0.107447132820E+03 -0.19337E-02 -0.11569E-04 224 0.334E-02 0.195E-02
DAV: 10 -0.107447759034E+03 -0.62621E-03 -0.30062E-05 240 0.237E-02 0.126E-02
DAV: 11 -0.107448452091E+03 -0.69306E-03 -0.27604E-05 192 0.186E-02 0.636E-03
DAV: 12 -0.107449015742E+03 -0.56365E-03 -0.19791E-05 192 0.128E-02 0.913E-03
DAV: 13 -0.107449363375E+03 -0.34763E-03 -0.12801E-05 216 0.106E-02 0.513E-03
DAV: 14 -0.107449637174E+03 -0.27380E-03 -0.14538E-05 208 0.101E-02 0.245E-03
DAV: 15 -0.107449739985E+03 -0.10281E-03 -0.46636E-06 224 0.627E-03 0.166E-03
DAV: 16 -0.107449803212E+03 -0.63227E-04 -0.18818E-06 200 0.399E-03 0.951E-04
DAV: 17 -0.107449844004E+03 -0.40792E-04 -0.11742E-06 192 0.264E-03 0.644E-04
DAV: 18 -0.107449882221E+03 -0.38217E-04 -0.11390E-06 208 0.246E-03 0.317E-04
DAV: 19 -0.107449895473E+03 -0.13252E-04 -0.45441E-07 224 0.156E-03 0.362E-04
DAV: 20 -0.107449897877E+03 -0.24043E-05 -0.19927E-07 192 0.104E-03
7 F= -.10744990E+03 E0= -.10744840E+03 d E =-.640980E+00 mag= 2.0000
curvature: -0.41 expect dE=-0.947E+00 dE for cont linesearch -0.239E-04
trial: gam= 0.92830 g(F)= 0.230E+01 g(S)= 0.000E+00 ort =-0.149E-01 (trialstep = 0.472E+00)
search vector abs. value= 0.558E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107704136795E+03 -0.25424E+00 -0.91840E+01 232 0.387E+01 0.275E+00
DAV: 2 -0.107843285985E+03 -0.13915E+00 -0.24752E+00 236 0.549E+00 0.160E+00
DAV: 3 -0.107826142331E+03 0.17144E-01 -0.18520E-01 280 0.165E+00 0.910E-01
DAV: 4 -0.107841483278E+03 -0.15341E-01 -0.55531E-02 252 0.788E-01 0.467E-01
DAV: 5 -0.107854721160E+03 -0.13238E-01 -0.18046E-02 256 0.511E-01 0.226E-01
DAV: 6 -0.107864022251E+03 -0.93011E-02 -0.25481E-03 256 0.220E-01 0.979E-02
DAV: 7 -0.107868979246E+03 -0.49570E-02 -0.13664E-03 224 0.138E-01 0.644E-02
DAV: 8 -0.107872634971E+03 -0.36557E-02 -0.28426E-04 228 0.656E-02 0.327E-02
DAV: 9 -0.107875354398E+03 -0.27194E-02 -0.15954E-04 240 0.433E-02 0.157E-02
DAV: 10 -0.107877018429E+03 -0.16640E-02 -0.43300E-05 224 0.255E-02 0.106E-02
DAV: 11 -0.107878595124E+03 -0.15767E-02 -0.51241E-05 208 0.221E-02 0.776E-03
DAV: 12 -0.107879836233E+03 -0.12411E-02 -0.48943E-05 216 0.185E-02 0.579E-03
DAV: 13 -0.107880862775E+03 -0.10265E-02 -0.50765E-05 224 0.180E-02 0.359E-03
DAV: 14 -0.107881265858E+03 -0.40308E-03 -0.18209E-05 216 0.999E-03 0.256E-03
DAV: 15 -0.107881421912E+03 -0.15605E-03 -0.31421E-06 208 0.487E-03 0.165E-03
DAV: 16 -0.107881599053E+03 -0.17714E-03 -0.38515E-06 172 0.434E-03 0.119E-03
DAV: 17 -0.107881715039E+03 -0.11599E-03 -0.26115E-06 204 0.324E-03 0.886E-04
DAV: 18 -0.107881772531E+03 -0.57492E-04 -0.10231E-06 224 0.229E-03 0.465E-04
DAV: 19 -0.107881813123E+03 -0.40591E-04 -0.83694E-07 208 0.188E-03 0.324E-04
DAV: 20 -0.107881832061E+03 -0.18938E-04 -0.24590E-07 224 0.115E-03 0.238E-04
DAV: 21 -0.107881846188E+03 -0.14128E-04 -0.13444E-07 184 0.853E-04 0.166E-04
DAV: 22 -0.107881855826E+03 -0.96376E-05 -0.92595E-08 224 0.646E-04
8 F= -.10788186E+03 E0= -.10788454E+03 d E =-.431958E+00 mag= 2.0000
trial-energy change: -0.431958 1 .order -0.388933 -1.080836 0.302971
step: 0.3826(harm= 0.3690) dis= 0.05664 next Energy= -107.910373 (dE=-0.460E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107904529698E+03 -0.22684E-01 -0.33867E+00 212 0.746E+00 0.504E-01
DAV: 2 -0.107908341358E+03 -0.38117E-02 -0.83055E-02 248 0.100E+00 0.323E-01
DAV: 3 -0.107907817418E+03 0.52394E-03 -0.51555E-03 256 0.284E-01 0.198E-01
DAV: 4 -0.107908392612E+03 -0.57519E-03 -0.24553E-03 256 0.158E-01 0.119E-01
DAV: 5 -0.107909275918E+03 -0.88331E-03 -0.11281E-03 248 0.125E-01 0.713E-02
DAV: 6 -0.107909823225E+03 -0.54731E-03 -0.23633E-04 264 0.619E-02 0.368E-02
DAV: 7 -0.107910041952E+03 -0.21873E-03 -0.18427E-04 240 0.469E-02 0.143E-02
DAV: 8 -0.107910231669E+03 -0.18972E-03 -0.24553E-05 256 0.194E-02 0.896E-03
DAV: 9 -0.107910382259E+03 -0.15059E-03 -0.84056E-06 208 0.999E-03 0.338E-03
DAV: 10 -0.107910481944E+03 -0.99685E-04 -0.21343E-06 192 0.566E-03 0.209E-03
DAV: 11 -0.107910576099E+03 -0.94155E-04 -0.18113E-06 196 0.448E-03 0.136E-03
DAV: 12 -0.107910640072E+03 -0.63973E-04 -0.13374E-06 216 0.339E-03 0.103E-03
DAV: 13 -0.107910705080E+03 -0.65007E-04 -0.14749E-06 216 0.331E-03 0.659E-04
DAV: 14 -0.107910740870E+03 -0.35790E-04 -0.14576E-06 216 0.298E-03 0.355E-04
DAV: 15 -0.107910748585E+03 -0.77156E-05 -0.50904E-07 208 0.179E-03
9 F= -.10791075E+03 E0= -.10791585E+03 d E =-.460851E+00 mag= 2.0000
curvature: -0.44 expect dE=-0.719E+00 dE for cont linesearch -0.190E-05
trial: gam= 0.70370 g(F)= 0.163E+01 g(S)= 0.000E+00 ort =-0.490E-02 (trialstep = 0.454E+00)
search vector abs. value= 0.438E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108185978530E+03 -0.27524E+00 -0.55580E+01 208 0.299E+01 0.214E+00
DAV: 2 -0.108307739188E+03 -0.12176E+00 -0.16249E+00 252 0.446E+00 0.132E+00
DAV: 3 -0.108304762502E+03 0.29767E-02 -0.61009E-02 272 0.111E+00 0.792E-01
DAV: 4 -0.108305841273E+03 -0.10788E-02 -0.35573E-02 256 0.748E-01 0.355E-01
DAV: 5 -0.108310677325E+03 -0.48361E-02 -0.57832E-03 272 0.362E-01 0.163E-01
DAV: 6 -0.108314407794E+03 -0.37305E-02 -0.21406E-03 256 0.182E-01 0.764E-02
DAV: 7 -0.108316232084E+03 -0.18243E-02 -0.28195E-04 264 0.737E-02 0.427E-02
DAV: 8 -0.108318782115E+03 -0.25500E-02 -0.20626E-04 216 0.500E-02 0.256E-02
DAV: 9 -0.108319666756E+03 -0.88464E-03 -0.46395E-05 256 0.316E-02 0.143E-02
DAV: 10 -0.108320386010E+03 -0.71925E-03 -0.44397E-05 232 0.275E-02 0.908E-03
DAV: 11 -0.108321282541E+03 -0.89653E-03 -0.19022E-05 200 0.165E-02 0.566E-03
DAV: 12 -0.108321909695E+03 -0.62715E-03 -0.23588E-05 208 0.147E-02 0.363E-03
DAV: 13 -0.108322170609E+03 -0.26091E-03 -0.90206E-06 208 0.928E-03 0.304E-03
DAV: 14 -0.108322327469E+03 -0.15686E-03 -0.58705E-06 208 0.583E-03 0.223E-03
DAV: 15 -0.108322431622E+03 -0.10415E-03 -0.42427E-06 204 0.529E-03 0.965E-04
DAV: 16 -0.108322480965E+03 -0.49343E-04 -0.28479E-06 212 0.392E-03 0.921E-04
DAV: 17 -0.108322511522E+03 -0.30557E-04 -0.11569E-06 208 0.241E-03 0.692E-04
DAV: 18 -0.108322542157E+03 -0.30636E-04 -0.97509E-07 200 0.219E-03 0.277E-04
DAV: 19 -0.108322557992E+03 -0.15834E-04 -0.50114E-07 224 0.146E-03 0.257E-04
DAV: 20 -0.108322563864E+03 -0.58726E-05 -0.18189E-07 200 0.956E-04
10 F= -.10832256E+03 E0= -.10832450E+03 d E =-.411815E+00 mag= 2.0000
trial-energy change: -0.411815 1 .order -0.414491 -0.737417 -0.091566
step: 0.5208(harm= 0.5189) dis= 0.06921 next Energy= -108.329237 (dE=-0.418E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108326353260E+03 -0.37953E-02 -0.11975E+00 208 0.437E+00 0.312E-01
DAV: 2 -0.108328044937E+03 -0.16917E-02 -0.33201E-02 232 0.652E-01 0.190E-01
DAV: 3 -0.108328122967E+03 -0.78031E-04 -0.14207E-03 264 0.163E-01 0.114E-01
DAV: 4 -0.108328100388E+03 0.22579E-04 -0.10308E-03 252 0.127E-01 0.538E-02
DAV: 5 -0.108328335206E+03 -0.23482E-03 -0.14357E-04 272 0.574E-02 0.249E-02
DAV: 6 -0.108328519328E+03 -0.18412E-03 -0.79319E-05 264 0.354E-02 0.120E-02
DAV: 7 -0.108328608477E+03 -0.89149E-04 -0.85604E-06 232 0.131E-02 0.657E-03
DAV: 8 -0.108328751632E+03 -0.14315E-03 -0.91320E-06 176 0.107E-02 0.486E-03
DAV: 9 -0.108328823908E+03 -0.72277E-04 -0.22272E-06 224 0.637E-03 0.305E-03
DAV: 10 -0.108328880872E+03 -0.56963E-04 -0.18359E-06 200 0.577E-03 0.141E-03
DAV: 11 -0.108328949809E+03 -0.68938E-04 -0.14001E-06 208 0.425E-03 0.143E-03
DAV: 12 -0.108328994101E+03 -0.44291E-04 -0.94102E-07 208 0.295E-03 0.131E-03
DAV: 13 -0.108329016526E+03 -0.22425E-04 -0.65557E-07 216 0.222E-03 0.800E-04
DAV: 14 -0.108329026314E+03 -0.97879E-05 -0.36352E-07 224 0.170E-03
11 F= -.10832903E+03 E0= -.10833096E+03 d E =-.418278E+00 mag= 2.0000
curvature: -0.70 expect dE=-0.653E+00 dE for cont linesearch -0.116E-05
trial: gam= 0.56436 g(F)= 0.932E+00 g(S)= 0.000E+00 ort =-0.270E-02 (trialstep = 0.468E+00)
search vector abs. value= 0.232E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108518238367E+03 -0.18922E+00 -0.33034E+01 208 0.226E+01 0.174E+00
DAV: 2 -0.108590125290E+03 -0.71887E-01 -0.99501E-01 220 0.343E+00 0.958E-01
DAV: 3 -0.108582719017E+03 0.74063E-02 -0.35964E-02 264 0.754E-01 0.615E-01
DAV: 4 -0.108581262250E+03 0.14568E-02 -0.15686E-02 240 0.527E-01 0.293E-01
DAV: 5 -0.108584897123E+03 -0.36349E-02 -0.30270E-03 248 0.245E-01 0.117E-01
DAV: 6 -0.108587580416E+03 -0.26833E-02 -0.12397E-03 244 0.146E-01 0.546E-02
DAV: 7 -0.108589221937E+03 -0.16415E-02 -0.14990E-04 288 0.505E-02 0.299E-02
DAV: 8 -0.108591257578E+03 -0.20356E-02 -0.10947E-04 232 0.379E-02 0.159E-02
DAV: 9 -0.108592289107E+03 -0.10315E-02 -0.19732E-05 204 0.201E-02 0.835E-03
DAV: 10 -0.108593271900E+03 -0.98279E-03 -0.23352E-05 204 0.190E-02 0.559E-03
DAV: 11 -0.108594158490E+03 -0.88659E-03 -0.15076E-05 192 0.148E-02 0.435E-03
DAV: 12 -0.108594590242E+03 -0.43175E-03 -0.10776E-05 216 0.101E-02 0.266E-03
DAV: 13 -0.108594797438E+03 -0.20720E-03 -0.45909E-06 208 0.620E-03 0.168E-03
DAV: 14 -0.108594953660E+03 -0.15622E-03 -0.52968E-06 208 0.518E-03 0.147E-03
DAV: 15 -0.108594997845E+03 -0.44184E-04 -0.13885E-06 224 0.339E-03 0.850E-04
DAV: 16 -0.108595035833E+03 -0.37988E-04 -0.15759E-06 204 0.319E-03 0.618E-04
DAV: 17 -0.108595070278E+03 -0.34445E-04 -0.78072E-07 216 0.208E-03 0.435E-04
DAV: 18 -0.108595087970E+03 -0.17692E-04 -0.59108E-07 208 0.177E-03 0.234E-04
DAV: 19 -0.108595093907E+03 -0.59371E-05 -0.25667E-07 216 0.109E-03
12 F= -.10859509E+03 E0= -.10859703E+03 d E =-.266068E+00 mag= 2.0000
trial-energy change: -0.266068 1 .order -0.263349 -0.435304 -0.091395
step: 0.5850(harm= 0.5920) dis= 0.06225 next Energy= -108.606601 (dE=-0.278E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108602540527E+03 -0.74526E-02 -0.20667E+00 216 0.567E+00 0.413E-01
DAV: 2 -0.108606279273E+03 -0.37387E-02 -0.59553E-02 224 0.842E-01 0.232E-01
DAV: 3 -0.108605614567E+03 0.66471E-03 -0.22715E-03 272 0.188E-01 0.141E-01
DAV: 4 -0.108605436340E+03 0.17823E-03 -0.95658E-04 248 0.130E-01 0.617E-02
DAV: 5 -0.108605802905E+03 -0.36656E-03 -0.18757E-04 256 0.599E-02 0.275E-02
DAV: 6 -0.108606072114E+03 -0.26921E-03 -0.66320E-05 256 0.340E-02 0.138E-02
DAV: 7 -0.108606272438E+03 -0.20032E-03 -0.80877E-06 200 0.113E-02 0.808E-03
DAV: 8 -0.108606511485E+03 -0.23905E-03 -0.94795E-06 184 0.107E-02 0.382E-03
DAV: 9 -0.108606639743E+03 -0.12826E-03 -0.29431E-06 200 0.641E-03 0.219E-03
DAV: 10 -0.108606763111E+03 -0.12337E-03 -0.19290E-06 184 0.508E-03 0.143E-03
DAV: 11 -0.108606901134E+03 -0.13802E-03 -0.33528E-06 188 0.515E-03 0.127E-03
DAV: 12 -0.108606938611E+03 -0.37477E-04 -0.98167E-07 232 0.287E-03 0.963E-04
DAV: 13 -0.108606966342E+03 -0.27731E-04 -0.86255E-07 216 0.250E-03 0.512E-04
DAV: 14 -0.108606983565E+03 -0.17223E-04 -0.50966E-07 216 0.174E-03 0.479E-04
DAV: 15 -0.108606989543E+03 -0.59776E-05 -0.21291E-07 216 0.112E-03
13 F= -.10860699E+03 E0= -.10860892E+03 d E =-.277963E+00 mag= 2.0000
curvature: -0.74 expect dE=-0.488E+00 dE for cont linesearch -0.264E-04
trial: gam= 0.60871 g(F)= 0.662E+00 g(S)= 0.000E+00 ort = 0.912E-02 (trialstep = 0.491E+00)
search vector abs. value= 0.153E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108718584222E+03 -0.11160E+00 -0.24068E+01 208 0.195E+01 0.138E+00
DAV: 2 -0.108761126791E+03 -0.42543E-01 -0.60062E-01 248 0.272E+00 0.780E-01
DAV: 3 -0.108755700600E+03 0.54262E-02 -0.19438E-02 268 0.573E-01 0.452E-01
DAV: 4 -0.108755561431E+03 0.13917E-03 -0.11095E-02 244 0.427E-01 0.143E-01
DAV: 5 -0.108757543101E+03 -0.19817E-02 -0.18216E-03 252 0.179E-01 0.728E-02
DAV: 6 -0.108758155115E+03 -0.61201E-03 -0.42852E-04 244 0.843E-02 0.402E-02
DAV: 7 -0.108758538979E+03 -0.38386E-03 -0.59046E-05 248 0.317E-02 0.224E-02
DAV: 8 -0.108758918178E+03 -0.37920E-03 -0.49068E-05 232 0.273E-02 0.920E-03
DAV: 9 -0.108759128447E+03 -0.21027E-03 -0.72732E-06 216 0.111E-02 0.533E-03
DAV: 10 -0.108759352259E+03 -0.22381E-03 -0.58244E-06 176 0.876E-03 0.345E-03
DAV: 11 -0.108759547050E+03 -0.19479E-03 -0.49040E-06 200 0.642E-03 0.271E-03
DAV: 12 -0.108759737458E+03 -0.19041E-03 -0.62664E-06 172 0.632E-03 0.152E-03
DAV: 13 -0.108759826029E+03 -0.88571E-04 -0.39491E-06 220 0.468E-03 0.110E-03
DAV: 14 -0.108759860823E+03 -0.34794E-04 -0.14878E-06 208 0.306E-03 0.826E-04
DAV: 15 -0.108759895449E+03 -0.34626E-04 -0.11349E-06 204 0.235E-03 0.498E-04
DAV: 16 -0.108759912753E+03 -0.17305E-04 -0.46448E-07 208 0.170E-03 0.305E-04
DAV: 17 -0.108759921971E+03 -0.92176E-05 -0.32930E-07 216 0.127E-03
14 F= -.10875992E+03 E0= -.10876185E+03 d E =-.152932E+00 mag= 2.0000
trial-energy change: -0.152932 1 .order -0.151565 -0.328012 0.024882
step: 0.4573(harm= 0.4565) dis= 0.04257 next Energy= -108.760780 (dE=-0.154E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108760606383E+03 -0.69363E-03 -0.11490E-01 248 0.135E+00 0.924E-02
DAV: 2 -0.108760758185E+03 -0.15180E-03 -0.27242E-03 220 0.184E-01 0.535E-02
DAV: 3 -0.108760737118E+03 0.21067E-04 -0.10901E-04 260 0.406E-02 0.315E-02
DAV: 4 -0.108760729045E+03 0.80727E-05 -0.46383E-05 256 0.279E-02
15 F= -.10876073E+03 E0= -.10876266E+03 d E =-.153740E+00 mag= 2.0000
curvature: -0.52 expect dE=-0.286E+00 dE for cont linesearch -0.271E-06
trial: gam= 0.81910 g(F)= 0.545E+00 g(S)= 0.000E+00 ort = 0.891E-03 (trialstep = 0.472E+00)
search vector abs. value= 0.158E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108914795139E+03 -0.15406E+00 -0.22297E+01 208 0.189E+01 0.130E+00
DAV: 2 -0.108953875844E+03 -0.39081E-01 -0.55926E-01 240 0.266E+00 0.728E-01
DAV: 3 -0.108952165644E+03 0.17102E-02 -0.20412E-02 272 0.594E-01 0.438E-01
DAV: 4 -0.108950661427E+03 0.15042E-02 -0.88042E-03 256 0.402E-01 0.161E-01
DAV: 5 -0.108954368542E+03 -0.37071E-02 -0.21825E-03 248 0.199E-01 0.727E-02
DAV: 6 -0.108955907291E+03 -0.15387E-02 -0.34798E-04 248 0.744E-02 0.388E-02
DAV: 7 -0.108956806899E+03 -0.89961E-03 -0.54596E-05 256 0.309E-02 0.229E-02
DAV: 8 -0.108957802213E+03 -0.99531E-03 -0.39163E-05 236 0.246E-02 0.969E-03
DAV: 9 -0.108958212346E+03 -0.41013E-03 -0.11166E-05 232 0.139E-02 0.539E-03
DAV: 10 -0.108958676889E+03 -0.46454E-03 -0.72773E-06 200 0.979E-03 0.364E-03
DAV: 11 -0.108959039467E+03 -0.36258E-03 -0.63406E-06 216 0.738E-03 0.253E-03
DAV: 12 -0.108959309674E+03 -0.27021E-03 -0.59576E-06 192 0.613E-03 0.156E-03
DAV: 13 -0.108959494751E+03 -0.18508E-03 -0.44872E-06 200 0.475E-03 0.116E-03
DAV: 14 -0.108959592172E+03 -0.97421E-04 -0.23028E-06 216 0.359E-03 0.780E-04
DAV: 15 -0.108959658579E+03 -0.66406E-04 -0.15346E-06 216 0.278E-03 0.585E-04
DAV: 16 -0.108959701752E+03 -0.43173E-04 -0.80854E-07 216 0.217E-03 0.386E-04
DAV: 17 -0.108959728288E+03 -0.26536E-04 -0.42312E-07 208 0.156E-03 0.321E-04
DAV: 18 -0.108959749622E+03 -0.21334E-04 -0.30444E-07 224 0.129E-03 0.187E-04
DAV: 19 -0.108959757681E+03 -0.80590E-05 -0.11854E-07 216 0.812E-04
16 F= -.10895976E+03 E0= -.10896169E+03 d E =-.199029E+00 mag= 2.0000
trial-energy change: -0.199029 1 .order -0.197840 -0.257312 -0.138368
step: 0.9608(harm= 1.0205) dis= 0.08004 next Energy= -109.032803 (dE=-0.272E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108986277624E+03 -0.26528E-01 -0.24073E+01 208 0.197E+01 0.138E+00
DAV: 2 -0.109029549577E+03 -0.43272E-01 -0.61259E-01 236 0.279E+00 0.761E-01
DAV: 3 -0.109026702347E+03 0.28472E-02 -0.22515E-02 272 0.627E-01 0.454E-01
DAV: 4 -0.109024933337E+03 0.17690E-02 -0.97242E-03 248 0.424E-01 0.167E-01
DAV: 5 -0.109028900951E+03 -0.39676E-02 -0.24209E-03 248 0.209E-01 0.774E-02
DAV: 6 -0.109030624917E+03 -0.17240E-02 -0.40534E-04 248 0.796E-02 0.415E-02
DAV: 7 -0.109031652529E+03 -0.10276E-02 -0.58726E-05 248 0.325E-02 0.246E-02
DAV: 8 -0.109032792909E+03 -0.11404E-02 -0.45961E-05 244 0.259E-02 0.104E-02
DAV: 9 -0.109033266539E+03 -0.47363E-03 -0.11070E-05 216 0.142E-02 0.561E-03
DAV: 10 -0.109033811292E+03 -0.54475E-03 -0.85968E-06 200 0.105E-02 0.376E-03
DAV: 11 -0.109034195427E+03 -0.38413E-03 -0.67109E-06 216 0.756E-03 0.267E-03
DAV: 12 -0.109034512238E+03 -0.31681E-03 -0.74167E-06 192 0.681E-03 0.160E-03
DAV: 13 -0.109034704434E+03 -0.19220E-03 -0.48747E-06 200 0.520E-03 0.122E-03
DAV: 14 -0.109034812279E+03 -0.10785E-03 -0.26303E-06 200 0.415E-03 0.813E-04
DAV: 15 -0.109034886520E+03 -0.74241E-04 -0.17750E-06 208 0.315E-03 0.642E-04
DAV: 16 -0.109034929639E+03 -0.43119E-04 -0.85160E-07 216 0.237E-03 0.409E-04
DAV: 17 -0.109034960391E+03 -0.30751E-04 -0.51269E-07 216 0.177E-03 0.332E-04
DAV: 18 -0.109034983707E+03 -0.23316E-04 -0.33111E-07 216 0.142E-03 0.210E-04
DAV: 19 -0.109034991279E+03 -0.75719E-05 -0.13835E-07 224 0.885E-04
17 F= -.10903499E+03 E0= -.10903692E+03 d E =-.274262E+00 mag= 2.0000
curvature: -1.46 expect dE=-0.901E+00 dE for cont linesearch -0.695E-04
trial: gam= 1.15686 g(F)= 0.619E+00 g(S)= 0.000E+00 ort = 0.867E-02 (trialstep = 0.327E+00)
search vector abs. value= 0.275E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109196499781E+03 -0.16152E+00 -0.14920E+01 208 0.151E+01 0.103E+00
DAV: 2 -0.109216977869E+03 -0.20478E-01 -0.33297E-01 236 0.202E+00 0.604E-01
DAV: 3 -0.109212244461E+03 0.47334E-02 -0.13375E-02 272 0.446E-01 0.358E-01
DAV: 4 -0.109210008670E+03 0.22358E-02 -0.53888E-03 248 0.306E-01 0.137E-01
DAV: 5 -0.109216275999E+03 -0.62673E-02 -0.14582E-03 256 0.149E-01 0.592E-02
DAV: 6 -0.109219394763E+03 -0.31188E-02 -0.15476E-04 280 0.454E-02 0.298E-02
DAV: 7 -0.109222034361E+03 -0.26396E-02 -0.63074E-05 232 0.269E-02 0.153E-02
DAV: 8 -0.109223787628E+03 -0.17533E-02 -0.29017E-05 208 0.172E-02 0.705E-03
DAV: 9 -0.109224809701E+03 -0.10221E-02 -0.12226E-05 208 0.121E-02 0.411E-03
DAV: 10 -0.109225446555E+03 -0.63685E-03 -0.45353E-06 200 0.627E-03 0.317E-03
DAV: 11 -0.109226272818E+03 -0.82626E-03 -0.10096E-05 204 0.767E-03 0.190E-03
DAV: 12 -0.109226782781E+03 -0.50996E-03 -0.73821E-06 184 0.618E-03 0.142E-03
DAV: 13 -0.109227037021E+03 -0.25424E-03 -0.40842E-06 208 0.516E-03 0.801E-04
DAV: 14 -0.109227153959E+03 -0.11694E-03 -0.17093E-06 208 0.373E-03 0.777E-04
DAV: 15 -0.109227222162E+03 -0.68203E-04 -0.76459E-07 200 0.273E-03 0.477E-04
DAV: 16 -0.109227274101E+03 -0.51939E-04 -0.44704E-07 200 0.218E-03 0.301E-04
DAV: 17 -0.109227316174E+03 -0.42074E-04 -0.30422E-07 216 0.170E-03 0.278E-04
DAV: 18 -0.109227335861E+03 -0.19686E-04 -0.11813E-07 224 0.972E-04 0.168E-04
DAV: 19 -0.109227347109E+03 -0.11248E-04 -0.81364E-08 216 0.824E-04 0.924E-05
DAV: 20 -0.109227356886E+03 -0.97775E-05 -0.39082E-08 224 0.519E-04
18 F= -.10922736E+03 E0= -.10922929E+03 d E =-.192366E+00 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.192366 1 .order -0.192105 -0.205376 -0.178834
step: 1.3066(harm= 2.5275) dis= 0.16450 next Energy= -109.829569 (dE=-0.795E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109294865171E+03 -0.67518E-01 -0.13283E+02 208 0.452E+01 0.345E+00
DAV: 2 -0.109570946972E+03 -0.27608E+00 -0.34708E+00 228 0.648E+00 0.194E+00
DAV: 3 -0.109545389001E+03 0.25558E-01 -0.12620E-01 288 0.136E+00 0.130E+00
DAV: 4 -0.109533633205E+03 0.11756E-01 -0.41937E-02 248 0.844E-01 0.565E-01
DAV: 5 -0.109554967302E+03 -0.21334E-01 -0.13894E-02 256 0.452E-01 0.202E-01
DAV: 6 -0.109566211198E+03 -0.11244E-01 -0.15076E-03 272 0.148E-01 0.904E-02
DAV: 7 -0.109574665749E+03 -0.84546E-02 -0.40477E-04 248 0.739E-02 0.467E-02
DAV: 8 -0.109581861172E+03 -0.71954E-02 -0.15221E-04 264 0.462E-02 0.211E-02
DAV: 9 -0.109586023324E+03 -0.41622E-02 -0.71738E-05 248 0.322E-02 0.115E-02
DAV: 10 -0.109588238228E+03 -0.22149E-02 -0.16080E-05 232 0.150E-02 0.835E-03
DAV: 11 -0.109591115676E+03 -0.28774E-02 -0.31848E-05 200 0.171E-02 0.564E-03
DAV: 12 -0.109593266315E+03 -0.21506E-02 -0.31438E-05 236 0.156E-02 0.375E-03
DAV: 13 -0.109594428970E+03 -0.11627E-02 -0.22062E-05 224 0.133E-02 0.229E-03
DAV: 14 -0.109594819074E+03 -0.39010E-03 -0.41773E-06 216 0.662E-03 0.216E-03
DAV: 15 -0.109595058008E+03 -0.23893E-03 -0.22157E-06 200 0.403E-03 0.128E-03
DAV: 16 -0.109595282192E+03 -0.22418E-03 -0.21860E-06 184 0.419E-03 0.868E-04
DAV: 17 -0.109595394338E+03 -0.11215E-03 -0.95034E-07 208 0.271E-03 0.721E-04
DAV: 18 -0.109595471422E+03 -0.77083E-04 -0.62737E-07 200 0.234E-03 0.355E-04
DAV: 19 -0.109595542662E+03 -0.71240E-04 -0.52524E-07 208 0.199E-03 0.355E-04
DAV: 20 -0.109595561979E+03 -0.19317E-04 -0.17779E-07 224 0.116E-03 0.203E-04
DAV: 21 -0.109595583773E+03 -0.21794E-04 -0.12708E-07 208 0.103E-03 0.180E-04
DAV: 22 -0.109595592581E+03 -0.88079E-05 -0.49745E-08 240 0.585E-04
19 F= -.10959559E+03 E0= -.10959753E+03 d E =-.560601E+00 mag= 2.0000
curvature: -3.82 expect dE=-0.508E+01 dE for cont linesearch -0.319E-01
trial: gam= 1.72575 g(F)= 0.133E+01 g(S)= 0.000E+00 ort = 0.152E+00 (trialstep = 0.143E+00)
search vector abs. value= 0.100E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109782243898E+03 -0.18666E+00 -0.10788E+01 208 0.127E+01 0.822E-01
DAV: 2 -0.109798854214E+03 -0.16610E-01 -0.23926E-01 248 0.169E+00 0.478E-01
DAV: 3 -0.109797688373E+03 0.11658E-02 -0.86233E-03 272 0.356E-01 0.289E-01
DAV: 4 -0.109797305013E+03 0.38336E-03 -0.46543E-03 264 0.281E-01 0.126E-01
DAV: 5 -0.109799191046E+03 -0.18860E-02 -0.83979E-04 256 0.115E-01 0.537E-02
DAV: 6 -0.109799925352E+03 -0.73431E-03 -0.22546E-04 264 0.628E-02 0.265E-02
DAV: 7 -0.109800619248E+03 -0.69390E-03 -0.49065E-05 256 0.257E-02 0.127E-02
DAV: 8 -0.109801146778E+03 -0.52753E-03 -0.13961E-05 216 0.141E-02 0.542E-03
DAV: 9 -0.109801478976E+03 -0.33220E-03 -0.52813E-06 224 0.765E-03 0.237E-03
DAV: 10 -0.109801687473E+03 -0.20850E-03 -0.19388E-06 216 0.434E-03 0.164E-03
DAV: 11 -0.109801916039E+03 -0.22857E-03 -0.21051E-06 216 0.384E-03 0.113E-03
DAV: 12 -0.109802102023E+03 -0.18598E-03 -0.17340E-06 224 0.316E-03 0.835E-04
DAV: 13 -0.109802240435E+03 -0.13841E-03 -0.16041E-06 208 0.329E-03 0.460E-04
DAV: 14 -0.109802304374E+03 -0.63939E-04 -0.91770E-07 232 0.249E-03 0.370E-04
DAV: 15 -0.109802331286E+03 -0.26913E-04 -0.39492E-07 224 0.166E-03 0.224E-04
DAV: 16 -0.109802355857E+03 -0.24571E-04 -0.24550E-07 224 0.130E-03 0.168E-04
DAV: 17 -0.109802368053E+03 -0.12197E-04 -0.99547E-08 232 0.791E-04 0.130E-04
DAV: 18 -0.109802374713E+03 -0.66602E-05 -0.56874E-08 224 0.651E-04
20 F= -.10980237E+03 E0= -.10980431E+03 d E =-.206782E+00 mag= 2.0000
trial-energy change: -0.206782 1 .order -0.205605 -0.227419 -0.183792
step: 0.5222(harm= 0.7461) dis= 0.14069 next Energy= -110.067632 (dE=-0.472E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109898614928E+03 -0.96247E-01 -0.75868E+01 220 0.336E+01 0.237E+00
DAV: 2 -0.110050982108E+03 -0.15237E+00 -0.19068E+00 256 0.476E+00 0.132E+00
DAV: 3 -0.110042150422E+03 0.88317E-02 -0.52029E-02 272 0.919E-01 0.853E-01
DAV: 4 -0.110039557959E+03 0.25925E-02 -0.31036E-02 236 0.734E-01 0.381E-01
DAV: 5 -0.110044831888E+03 -0.52739E-02 -0.62386E-03 256 0.302E-01 0.149E-01
DAV: 6 -0.110046330695E+03 -0.14988E-02 -0.19139E-03 256 0.191E-01 0.665E-02
DAV: 7 -0.110047703111E+03 -0.13724E-02 -0.32089E-04 240 0.682E-02 0.327E-02
DAV: 8 -0.110048732412E+03 -0.10293E-02 -0.94897E-05 256 0.388E-02 0.139E-02
DAV: 9 -0.110049313851E+03 -0.58144E-03 -0.14393E-05 224 0.151E-02 0.655E-03
DAV: 10 -0.110049771729E+03 -0.45788E-03 -0.66127E-06 208 0.868E-03 0.354E-03
DAV: 11 -0.110050119810E+03 -0.34808E-03 -0.33442E-06 208 0.556E-03 0.249E-03
DAV: 12 -0.110050500721E+03 -0.38091E-03 -0.46668E-06 192 0.536E-03 0.165E-03
DAV: 13 -0.110050809271E+03 -0.30855E-03 -0.62967E-06 208 0.599E-03 0.103E-03
DAV: 14 -0.110050942247E+03 -0.13298E-03 -0.27426E-06 192 0.432E-03 0.665E-04
DAV: 15 -0.110051003077E+03 -0.60830E-04 -0.14517E-06 208 0.310E-03 0.430E-04
DAV: 16 -0.110051038585E+03 -0.35508E-04 -0.59585E-07 216 0.194E-03 0.317E-04
DAV: 17 -0.110051066159E+03 -0.27575E-04 -0.35663E-07 208 0.152E-03 0.191E-04
DAV: 18 -0.110051080903E+03 -0.14744E-04 -0.15510E-07 224 0.102E-03 0.164E-04
DAV: 19 -0.110051089274E+03 -0.83710E-05 -0.84038E-08 224 0.683E-04
21 F= -.11005109E+03 E0= -.11005302E+03 d E =-.455497E+00 mag= 2.0000
curvature: -2.03 expect dE=-0.232E+01 dE for cont linesearch -0.219E-02
trial: gam= 0.45786 g(F)= 0.114E+01 g(S)= 0.000E+00 ort =-0.104E+00 (trialstep = 0.219E+00)
search vector abs. value= 0.315E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110241971659E+03 -0.19089E+00 -0.82855E+00 208 0.113E+01 0.664E-01
DAV: 2 -0.110255027394E+03 -0.13056E-01 -0.18910E-01 256 0.154E+00 0.455E-01
DAV: 3 -0.110253809343E+03 0.12181E-02 -0.10820E-02 264 0.431E-01 0.258E-01
DAV: 4 -0.110254304481E+03 -0.49514E-03 -0.40131E-03 244 0.249E-01 0.965E-02
DAV: 5 -0.110254657619E+03 -0.35314E-03 -0.65244E-04 232 0.101E-01 0.466E-02
DAV: 6 -0.110254858325E+03 -0.20071E-03 -0.12393E-04 272 0.449E-02 0.215E-02
DAV: 7 -0.110254907809E+03 -0.49484E-04 -0.13511E-05 208 0.169E-02 0.117E-02
DAV: 8 -0.110254944736E+03 -0.36927E-04 -0.85558E-06 216 0.115E-02 0.504E-03
DAV: 9 -0.110254969469E+03 -0.24734E-04 -0.28170E-06 232 0.656E-03 0.211E-03
DAV: 10 -0.110254997288E+03 -0.27819E-04 -0.12235E-06 224 0.415E-03 0.137E-03
DAV: 11 -0.110255031227E+03 -0.33939E-04 -0.12110E-06 216 0.357E-03 0.997E-04
DAV: 12 -0.110255062469E+03 -0.31242E-04 -0.12472E-06 224 0.315E-03 0.601E-04
DAV: 13 -0.110255080118E+03 -0.17649E-04 -0.94847E-07 208 0.249E-03 0.428E-04
DAV: 14 -0.110255088210E+03 -0.80928E-05 -0.41855E-07 216 0.168E-03
22 F= -.11025509E+03 E0= -.11025702E+03 d E =-.203999E+00 mag= 2.0000
trial-energy change: -0.203999 1 .order -0.203590 -0.239616 -0.167564
step: 0.6794(harm= 0.7281) dis= 0.13251 next Energy= -110.435100 (dE=-0.384E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110383567036E+03 -0.12849E+00 -0.36675E+01 208 0.237E+01 0.143E+00
DAV: 2 -0.110445665153E+03 -0.62098E-01 -0.85990E-01 280 0.328E+00 0.973E-01
DAV: 3 -0.110438053595E+03 0.76116E-02 -0.49118E-02 260 0.935E-01 0.553E-01
DAV: 4 -0.110439429283E+03 -0.13757E-02 -0.18474E-02 236 0.532E-01 0.211E-01
DAV: 5 -0.110440689823E+03 -0.12605E-02 -0.29128E-03 248 0.212E-01 0.101E-01
DAV: 6 -0.110441368979E+03 -0.67916E-03 -0.47196E-04 248 0.916E-02 0.469E-02
DAV: 7 -0.110441510892E+03 -0.14191E-03 -0.73539E-05 240 0.369E-02 0.249E-02
DAV: 8 -0.110441623802E+03 -0.11291E-03 -0.28330E-05 224 0.226E-02 0.108E-02
DAV: 9 -0.110441690363E+03 -0.66561E-04 -0.97847E-06 184 0.127E-02 0.434E-03
DAV: 10 -0.110441769469E+03 -0.79106E-04 -0.38593E-06 208 0.723E-03 0.289E-03
DAV: 11 -0.110441848619E+03 -0.79150E-04 -0.30554E-06 176 0.626E-03 0.205E-03
DAV: 12 -0.110441929590E+03 -0.80971E-04 -0.43954E-06 208 0.594E-03 0.144E-03
DAV: 13 -0.110441981359E+03 -0.51769E-04 -0.32889E-06 224 0.496E-03 0.903E-04
DAV: 14 -0.110442007083E+03 -0.25724E-04 -0.15624E-06 208 0.326E-03 0.683E-04
DAV: 15 -0.110442020752E+03 -0.13669E-04 -0.79547E-07 228 0.214E-03 0.444E-04
DAV: 16 -0.110442036103E+03 -0.15351E-04 -0.70935E-07 192 0.188E-03 0.334E-04
DAV: 17 -0.110442044230E+03 -0.81270E-05 -0.40587E-07 216 0.133E-03
23 F= -.11044204E+03 E0= -.11044398E+03 d E =-.390955E+00 mag= 2.0000
curvature: -1.04 expect dE=-0.786E+00 dE for cont linesearch -0.536E-03
trial: gam= 0.27087 g(F)= 0.757E+00 g(S)= 0.000E+00 ort = 0.403E-01 (trialstep = 0.311E+00)
search vector abs. value= 0.101E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110596596846E+03 -0.15456E+00 -0.70689E+00 244 0.107E+01 0.734E-01
DAV: 2 -0.110609862614E+03 -0.13266E-01 -0.20069E-01 244 0.163E+00 0.443E-01
DAV: 3 -0.110608619446E+03 0.12432E-02 -0.81854E-03 256 0.403E-01 0.256E-01
DAV: 4 -0.110608686229E+03 -0.66783E-04 -0.54576E-03 244 0.292E-01 0.105E-01
DAV: 5 -0.110609421060E+03 -0.73483E-03 -0.81281E-04 256 0.121E-01 0.560E-02
DAV: 6 -0.110609691847E+03 -0.27079E-03 -0.28412E-04 232 0.626E-02 0.256E-02
DAV: 7 -0.110609816379E+03 -0.12453E-03 -0.36855E-05 248 0.289E-02 0.124E-02
DAV: 8 -0.110609941169E+03 -0.12479E-03 -0.15830E-05 176 0.170E-02 0.602E-03
DAV: 9 -0.110610041495E+03 -0.10033E-03 -0.45230E-06 200 0.101E-02 0.359E-03
DAV: 10 -0.110610154676E+03 -0.11318E-03 -0.45408E-06 168 0.993E-03 0.215E-03
DAV: 11 -0.110610223084E+03 -0.68408E-04 -0.34155E-06 192 0.698E-03 0.177E-03
DAV: 12 -0.110610299114E+03 -0.76031E-04 -0.34091E-06 176 0.664E-03 0.137E-03
DAV: 13 -0.110610336619E+03 -0.37504E-04 -0.26356E-06 196 0.529E-03 0.932E-04
DAV: 14 -0.110610349878E+03 -0.13259E-04 -0.11260E-06 232 0.330E-03 0.535E-04
DAV: 15 -0.110610361658E+03 -0.11780E-04 -0.65038E-07 188 0.200E-03 0.443E-04
DAV: 16 -0.110610375050E+03 -0.13392E-04 -0.56244E-07 196 0.170E-03 0.282E-04
DAV: 17 -0.110610380245E+03 -0.51957E-05 -0.26429E-07 208 0.117E-03
24 F= -.11061038E+03 E0= -.11061231E+03 d E =-.168336E+00 mag= 2.0000
trial-energy change: -0.168336 1 .order -0.168081 -0.238902 -0.097259
step: 0.5246(harm= 0.5246) dis= 0.05833 next Energy= -110.643516 (dE=-0.201E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110636698565E+03 -0.26324E-01 -0.33323E+00 248 0.737E+00 0.508E-01
DAV: 2 -0.110642753120E+03 -0.60546E-02 -0.95003E-02 228 0.113E+00 0.306E-01
DAV: 3 -0.110642183531E+03 0.56959E-03 -0.41075E-03 272 0.281E-01 0.178E-01
DAV: 4 -0.110642187974E+03 -0.44431E-05 -0.26670E-03 244 0.205E-01 0.725E-02
DAV: 5 -0.110642592006E+03 -0.40403E-03 -0.39837E-04 256 0.853E-02 0.390E-02
DAV: 6 -0.110642750872E+03 -0.15887E-03 -0.14849E-04 232 0.454E-02 0.185E-02
DAV: 7 -0.110642825846E+03 -0.74975E-04 -0.16692E-05 192 0.206E-02 0.915E-03
DAV: 8 -0.110642903673E+03 -0.77827E-04 -0.14056E-05 188 0.152E-02 0.441E-03
DAV: 9 -0.110642954640E+03 -0.50967E-04 -0.26443E-06 208 0.741E-03 0.277E-03
DAV: 10 -0.110643031117E+03 -0.76477E-04 -0.27925E-06 168 0.736E-03 0.166E-03
DAV: 11 -0.110643067306E+03 -0.36188E-04 -0.13599E-06 216 0.456E-03 0.133E-03
DAV: 12 -0.110643108919E+03 -0.41613E-04 -0.15987E-06 176 0.471E-03 0.107E-03
DAV: 13 -0.110643137932E+03 -0.29013E-04 -0.13540E-06 196 0.398E-03 0.834E-04
DAV: 14 -0.110643148319E+03 -0.10387E-04 -0.70135E-07 224 0.270E-03 0.398E-04
DAV: 15 -0.110643154577E+03 -0.62587E-05 -0.37865E-07 200 0.157E-03
25 F= -.11064315E+03 E0= -.11064509E+03 d E =-.201110E+00 mag= 2.0000
curvature: -0.34 expect dE=-0.101E+00 dE for cont linesearch -0.107E-04
trial: gam= 0.41049 g(F)= 0.292E+00 g(S)= 0.000E+00 ort =-0.560E-02 (trialstep = 0.354E+00)
search vector abs. value= 0.458E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110720918324E+03 -0.77770E-01 -0.28807E+00 224 0.666E+00 0.426E-01
DAV: 2 -0.110725135821E+03 -0.42175E-02 -0.67270E-02 224 0.927E-01 0.268E-01
DAV: 3 -0.110725464447E+03 -0.32863E-03 -0.30113E-03 252 0.224E-01 0.157E-01
DAV: 4 -0.110725364782E+03 0.99665E-04 -0.13881E-03 256 0.150E-01 0.627E-02
DAV: 5 -0.110725963105E+03 -0.59832E-03 -0.27525E-04 256 0.711E-02 0.285E-02
DAV: 6 -0.110726170465E+03 -0.20736E-03 -0.55793E-05 232 0.276E-02 0.132E-02
DAV: 7 -0.110726291660E+03 -0.12119E-03 -0.71189E-06 208 0.120E-02 0.694E-03
DAV: 8 -0.110726417258E+03 -0.12560E-03 -0.49132E-06 184 0.810E-03 0.336E-03
DAV: 9 -0.110726501666E+03 -0.84409E-04 -0.23987E-06 184 0.541E-03 0.163E-03
DAV: 10 -0.110726567084E+03 -0.65417E-04 -0.13684E-06 176 0.395E-03 0.114E-03
DAV: 11 -0.110726642493E+03 -0.75409E-04 -0.17547E-06 176 0.373E-03 0.833E-04
DAV: 12 -0.110726691147E+03 -0.48654E-04 -0.13483E-06 200 0.303E-03 0.548E-04
DAV: 13 -0.110726716835E+03 -0.25688E-04 -0.82662E-07 208 0.227E-03 0.350E-04
DAV: 14 -0.110726729463E+03 -0.12628E-04 -0.62865E-07 188 0.178E-03 0.229E-04
DAV: 15 -0.110726734428E+03 -0.49640E-05 -0.23853E-07 216 0.110E-03
26 F= -.11072673E+03 E0= -.11072867E+03 d E =-.835799E-01 mag= 2.0000
trial-energy change: -0.083580 1 .order -0.083520 -0.102592 -0.064448
step: 0.9514(harm= 0.9514) dis= 0.06711 next Energy= -110.781121 (dE=-0.138E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110762081863E+03 -0.35352E-01 -0.82599E+00 212 0.113E+01 0.719E-01
DAV: 2 -0.110775645381E+03 -0.13564E-01 -0.19629E-01 216 0.158E+00 0.453E-01
DAV: 3 -0.110776294948E+03 -0.64957E-03 -0.85748E-03 256 0.377E-01 0.265E-01
DAV: 4 -0.110775854466E+03 0.44048E-03 -0.39233E-03 256 0.251E-01 0.105E-01
DAV: 5 -0.110777290821E+03 -0.14364E-02 -0.78469E-04 256 0.117E-01 0.473E-02
DAV: 6 -0.110777764611E+03 -0.47379E-03 -0.14827E-04 240 0.448E-02 0.222E-02
DAV: 7 -0.110778061921E+03 -0.29731E-03 -0.21628E-05 224 0.200E-02 0.120E-02
DAV: 8 -0.110778357777E+03 -0.29586E-03 -0.11811E-05 192 0.128E-02 0.584E-03
DAV: 9 -0.110778569684E+03 -0.21191E-03 -0.72745E-06 184 0.912E-03 0.274E-03
DAV: 10 -0.110778708969E+03 -0.13929E-03 -0.30931E-06 160 0.594E-03 0.200E-03
DAV: 11 -0.110778895680E+03 -0.18671E-03 -0.55881E-06 184 0.654E-03 0.131E-03
DAV: 12 -0.110778997403E+03 -0.10172E-03 -0.37935E-06 184 0.500E-03 0.931E-04
DAV: 13 -0.110779046588E+03 -0.49185E-04 -0.20944E-06 208 0.357E-03 0.568E-04
DAV: 14 -0.110779073128E+03 -0.26540E-04 -0.14422E-06 192 0.271E-03 0.378E-04
DAV: 15 -0.110779082925E+03 -0.97974E-05 -0.55973E-07 216 0.170E-03
27 F= -.11077908E+03 E0= -.11078102E+03 d E =-.135928E+00 mag= 2.0000
curvature: -0.75 expect dE=-0.266E+00 dE for cont linesearch -0.108E-03
trial: gam= 1.21234 g(F)= 0.354E+00 g(S)= 0.000E+00 ort =-0.811E-02 (trialstep = 0.215E+00)
search vector abs. value= 0.101E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110837320444E+03 -0.58247E-01 -0.22164E+00 216 0.575E+00 0.359E-01
DAV: 2 -0.110840506266E+03 -0.31858E-02 -0.52061E-02 224 0.799E-01 0.225E-01
DAV: 3 -0.110841123961E+03 -0.61769E-03 -0.22990E-03 272 0.192E-01 0.134E-01
DAV: 4 -0.110841348551E+03 -0.22459E-03 -0.72009E-04 236 0.121E-01 0.521E-02
DAV: 5 -0.110841753626E+03 -0.40507E-03 -0.23223E-04 256 0.594E-02 0.256E-02
DAV: 6 -0.110841812782E+03 -0.59156E-04 -0.21152E-05 240 0.221E-02 0.126E-02
DAV: 7 -0.110841869543E+03 -0.56762E-04 -0.20124E-05 232 0.192E-02 0.705E-03
DAV: 8 -0.110841883491E+03 -0.13947E-04 -0.37383E-06 216 0.898E-03 0.446E-03
DAV: 9 -0.110841903643E+03 -0.20152E-04 -0.40312E-06 188 0.841E-03 0.156E-03
DAV: 10 -0.110841922293E+03 -0.18650E-04 -0.90119E-07 224 0.369E-03 0.109E-03
DAV: 11 -0.110841942878E+03 -0.20585E-04 -0.48940E-07 192 0.225E-03 0.666E-04
DAV: 12 -0.110841966858E+03 -0.23980E-04 -0.43792E-07 208 0.190E-03 0.484E-04
DAV: 13 -0.110841992097E+03 -0.25238E-04 -0.48737E-07 196 0.192E-03 0.298E-04
DAV: 14 -0.110842011021E+03 -0.18925E-04 -0.42531E-07 200 0.163E-03 0.191E-04
DAV: 15 -0.110842019642E+03 -0.86210E-05 -0.14697E-07 216 0.962E-04
28 F= -.11084202E+03 E0= -.11084395E+03 d E =-.629367E-01 mag= 2.0000
trial-energy change: -0.062937 1 .order -0.063052 -0.073991 -0.052113
step: 0.7278(harm= 0.7278) dis= 0.07668 next Energy= -110.904199 (dE=-0.125E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110878092605E+03 -0.36082E-01 -0.12581E+01 208 0.137E+01 0.861E-01
DAV: 2 -0.110898836653E+03 -0.20744E-01 -0.29561E-01 232 0.190E+00 0.534E-01
DAV: 3 -0.110901208249E+03 -0.23716E-02 -0.10948E-02 272 0.425E-01 0.319E-01
DAV: 4 -0.110901909321E+03 -0.70107E-03 -0.40799E-03 220 0.279E-01 0.133E-01
DAV: 5 -0.110903700477E+03 -0.17912E-02 -0.12004E-03 256 0.134E-01 0.600E-02
DAV: 6 -0.110903911591E+03 -0.21111E-03 -0.12066E-04 264 0.500E-02 0.292E-02
DAV: 7 -0.110904134260E+03 -0.22267E-03 -0.80606E-05 224 0.385E-02 0.149E-02
DAV: 8 -0.110904219516E+03 -0.85256E-04 -0.16975E-05 248 0.192E-02 0.819E-03
DAV: 9 -0.110904305065E+03 -0.85549E-04 -0.14992E-05 192 0.152E-02 0.359E-03
DAV: 10 -0.110904369806E+03 -0.64741E-04 -0.24610E-06 196 0.672E-03 0.232E-03
DAV: 11 -0.110904460104E+03 -0.90298E-04 -0.28267E-06 184 0.562E-03 0.161E-03
DAV: 12 -0.110904542923E+03 -0.82818E-04 -0.21691E-06 200 0.432E-03 0.116E-03
DAV: 13 -0.110904614069E+03 -0.71146E-04 -0.20191E-06 200 0.412E-03 0.687E-04
DAV: 14 -0.110904668295E+03 -0.54227E-04 -0.14479E-06 196 0.322E-03 0.606E-04
DAV: 15 -0.110904696422E+03 -0.28127E-04 -0.60729E-07 216 0.197E-03 0.421E-04
DAV: 16 -0.110904717439E+03 -0.21017E-04 -0.39195E-07 192 0.149E-03 0.225E-04
DAV: 17 -0.110904733813E+03 -0.16374E-04 -0.27629E-07 200 0.114E-03 0.272E-04
DAV: 18 -0.110904739994E+03 -0.61809E-05 -0.10866E-07 216 0.761E-04
29 F= -.11090474E+03 E0= -.11090667E+03 d E =-.125657E+00 mag= 2.0000
curvature: -1.07 expect dE=-0.139E+00 dE for cont linesearch -0.169E-04
trial: gam= 0.26494 g(F)= 0.130E+00 g(S)= 0.000E+00 ort = 0.400E-02 (trialstep = 0.318E+00)
search vector abs. value= 0.203E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110932360115E+03 -0.27626E-01 -0.10416E+00 232 0.401E+00 0.290E-01
DAV: 2 -0.110934031373E+03 -0.16713E-02 -0.27724E-02 228 0.598E-01 0.183E-01
DAV: 3 -0.110933994112E+03 0.37261E-04 -0.13523E-03 272 0.148E-01 0.104E-01
DAV: 4 -0.110933988487E+03 0.56246E-05 -0.64299E-04 232 0.106E-01 0.359E-02
DAV: 5 -0.110934184866E+03 -0.19638E-03 -0.13604E-04 248 0.497E-02 0.200E-02
DAV: 6 -0.110934225265E+03 -0.40399E-04 -0.15227E-05 192 0.185E-02 0.962E-03
DAV: 7 -0.110934240003E+03 -0.14739E-04 -0.68042E-06 172 0.115E-02 0.495E-03
DAV: 8 -0.110934241858E+03 -0.18542E-05 -0.25337E-06 208 0.675E-03
30 F= -.11093424E+03 E0= -.11093617E+03 d E =-.295019E-01 mag= 2.0000
trial-energy change: -0.029502 1 .order -0.029533 -0.041772 -0.017295
step: 0.5423(harm= 0.5423) dis= 0.02053 next Energy= -110.940384 (dE=-0.356E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110939290320E+03 -0.50503E-02 -0.52172E-01 216 0.284E+00 0.207E-01
DAV: 2 -0.110940117028E+03 -0.82671E-03 -0.14002E-02 224 0.425E-01 0.131E-01
DAV: 3 -0.110940101615E+03 0.15412E-04 -0.68173E-04 252 0.105E-01 0.742E-02
DAV: 4 -0.110940102398E+03 -0.78247E-06 -0.32277E-04 216 0.760E-02 0.255E-02
DAV: 5 -0.110940213699E+03 -0.11130E-03 -0.68697E-05 224 0.358E-02 0.143E-02
DAV: 6 -0.110940240162E+03 -0.26463E-04 -0.81354E-06 180 0.137E-02 0.706E-03
DAV: 7 -0.110940254811E+03 -0.14649E-04 -0.38522E-06 176 0.880E-03 0.365E-03
DAV: 8 -0.110940260810E+03 -0.59984E-05 -0.15382E-06 208 0.529E-03
31 F= -.11094026E+03 E0= -.11094219E+03 d E =-.355208E-01 mag= 2.0000
curvature: -0.42 expect dE=-0.288E-01 dE for cont linesearch -0.104E-05
trial: gam= 0.55536 g(F)= 0.687E-01 g(S)= 0.000E+00 ort =-0.710E-03 (trialstep = 0.363E+00)
search vector abs. value= 0.131E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110958574168E+03 -0.18319E-01 -0.81852E-01 220 0.364E+00 0.246E-01
DAV: 2 -0.110960081238E+03 -0.15071E-02 -0.19023E-02 212 0.497E-01 0.141E-01
DAV: 3 -0.110960208477E+03 -0.12724E-03 -0.75051E-04 248 0.114E-01 0.818E-02
DAV: 4 -0.110960177139E+03 0.31338E-04 -0.47802E-04 244 0.898E-02 0.305E-02
DAV: 5 -0.110960401619E+03 -0.22448E-03 -0.85695E-05 264 0.402E-02 0.170E-02
DAV: 6 -0.110960465862E+03 -0.64243E-04 -0.27828E-05 236 0.185E-02 0.796E-03
DAV: 7 -0.110960495525E+03 -0.29664E-04 -0.22881E-06 208 0.759E-03 0.396E-03
DAV: 8 -0.110960530981E+03 -0.35456E-04 -0.24565E-06 192 0.669E-03 0.213E-03
DAV: 9 -0.110960552545E+03 -0.21564E-04 -0.55563E-07 232 0.303E-03 0.126E-03
DAV: 10 -0.110960575006E+03 -0.22461E-04 -0.50386E-07 192 0.255E-03 0.556E-04
DAV: 11 -0.110960595243E+03 -0.20237E-04 -0.29832E-07 208 0.169E-03 0.597E-04
DAV: 12 -0.110960613805E+03 -0.18562E-04 -0.29631E-07 192 0.157E-03 0.394E-04
DAV: 13 -0.110960626936E+03 -0.13131E-04 -0.31770E-07 208 0.151E-03 0.238E-04
DAV: 14 -0.110960631232E+03 -0.42960E-05 -0.14413E-07 216 0.983E-04
32 F= -.11096063E+03 E0= -.11096256E+03 d E =-.203704E-01 mag= 2.0000
trial-energy change: -0.020370 1 .order -0.020210 -0.024773 -0.015648
step: 0.8603(harm= 0.9845) dis= 0.02930 next Energy= -110.971780 (dE=-0.315E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110969934558E+03 -0.93076E-02 -0.15445E+00 216 0.500E+00 0.337E-01
DAV: 2 -0.110972638527E+03 -0.27040E-02 -0.35772E-02 216 0.682E-01 0.193E-01
DAV: 3 -0.110972804346E+03 -0.16582E-03 -0.13999E-03 252 0.155E-01 0.112E-01
DAV: 4 -0.110972762459E+03 0.41887E-04 -0.88354E-04 240 0.123E-01 0.413E-02
DAV: 5 -0.110973139657E+03 -0.37720E-03 -0.15961E-04 264 0.548E-02 0.231E-02
DAV: 6 -0.110973242224E+03 -0.10257E-03 -0.50455E-05 256 0.250E-02 0.109E-02
DAV: 7 -0.110973288808E+03 -0.46584E-04 -0.37489E-06 208 0.972E-03 0.544E-03
DAV: 8 -0.110973344073E+03 -0.55265E-04 -0.42791E-06 188 0.864E-03 0.281E-03
DAV: 9 -0.110973376190E+03 -0.32117E-04 -0.90342E-07 216 0.390E-03 0.161E-03
DAV: 10 -0.110973407980E+03 -0.31790E-04 -0.69014E-07 180 0.308E-03 0.688E-04
DAV: 11 -0.110973437203E+03 -0.29224E-04 -0.41228E-07 208 0.196E-03 0.694E-04
DAV: 12 -0.110973465521E+03 -0.28317E-04 -0.43964E-07 188 0.168E-03 0.482E-04
DAV: 13 -0.110973487975E+03 -0.22454E-04 -0.48486E-07 200 0.168E-03 0.285E-04
DAV: 14 -0.110973496017E+03 -0.80424E-05 -0.19537E-07 224 0.112E-03
33 F= -.11097350E+03 E0= -.11097543E+03 d E =-.332352E-01 mag= 2.0000
curvature: -0.90 expect dE=-0.355E-01 dE for cont linesearch -0.442E-03
ZBRENT: extrapolating
opt : 0.9734 next Energy= -110.973948 (dE=-0.337E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110973697037E+03 -0.20906E-03 -0.79995E-02 216 0.114E+00 0.767E-02
DAV: 2 -0.110973905824E+03 -0.20879E-03 -0.18592E-03 212 0.155E-01 0.440E-02
DAV: 3 -0.110973929745E+03 -0.23921E-04 -0.72154E-05 224 0.354E-02 0.255E-02
DAV: 4 -0.110973912365E+03 0.17380E-04 -0.46394E-05 256 0.281E-02 0.940E-03
DAV: 5 -0.110973941299E+03 -0.28934E-04 -0.79912E-06 216 0.127E-02 0.526E-03
DAV: 6 -0.110973951467E+03 -0.10168E-04 -0.33624E-06 200 0.681E-03 0.240E-03
DAV: 7 -0.110973956908E+03 -0.54418E-05 -0.65382E-07 200 0.329E-03
34 F= -.11097396E+03 E0= -.11097589E+03 d E =-.336961E-01 mag= 2.0000
curvature: -0.92 expect dE=-0.454E-01 dE for cont linesearch -0.125E-06
trial: gam= 0.70321 g(F)= 0.491E-01 g(S)= 0.000E+00 ort =-0.133E-03 (trialstep = 0.485E+00)
search vector abs. value= 0.113E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110988467412E+03 -0.14516E-01 -0.84905E-01 208 0.365E+00 0.269E-01
DAV: 2 -0.110989958162E+03 -0.14908E-02 -0.17370E-02 224 0.491E-01 0.165E-01
DAV: 3 -0.110990165397E+03 -0.20723E-03 -0.16758E-03 236 0.142E-01 0.874E-02
DAV: 4 -0.110990228583E+03 -0.63186E-04 -0.25754E-04 248 0.677E-02 0.356E-02
DAV: 5 -0.110990407709E+03 -0.17913E-03 -0.67221E-05 232 0.345E-02 0.136E-02
DAV: 6 -0.110990510998E+03 -0.10329E-03 -0.12502E-05 192 0.171E-02 0.659E-03
DAV: 7 -0.110990523693E+03 -0.12694E-04 -0.29522E-06 200 0.783E-03 0.392E-03
DAV: 8 -0.110990534680E+03 -0.10987E-04 -0.13397E-06 196 0.502E-03 0.203E-03
DAV: 9 -0.110990547407E+03 -0.12728E-04 -0.89894E-07 200 0.382E-03 0.955E-04
DAV: 10 -0.110990555691E+03 -0.82837E-05 -0.42126E-07 192 0.257E-03
35 F= -.11099056E+03 E0= -.11099249E+03 d E =-.165988E-01 mag= 2.0000
trial-energy change: -0.016599 1 .order -0.016524 -0.023759 -0.009289
step: 0.7812(harm= 0.7960) dis= 0.02505 next Energy= -110.993412 (dE=-0.195E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110992578275E+03 -0.20309E-02 -0.31768E-01 224 0.224E+00 0.165E-01
DAV: 2 -0.110993273806E+03 -0.69553E-03 -0.64953E-03 212 0.301E-01 0.101E-01
DAV: 3 -0.110993391197E+03 -0.11739E-03 -0.63320E-04 228 0.872E-02 0.535E-02
DAV: 4 -0.110993419979E+03 -0.28781E-04 -0.97435E-05 220 0.418E-02 0.218E-02
DAV: 5 -0.110993501092E+03 -0.81114E-04 -0.24841E-05 200 0.212E-02 0.838E-03
DAV: 6 -0.110993554956E+03 -0.53863E-04 -0.49557E-06 192 0.108E-02 0.404E-03
DAV: 7 -0.110993561067E+03 -0.61113E-05 -0.11294E-06 184 0.494E-03
36 F= -.11099356E+03 E0= -.11099549E+03 d E =-.196042E-01 mag= 2.0000
curvature: -0.92 expect dE=-0.264E-01 dE for cont linesearch -0.534E-05
trial: gam= 0.57189 g(F)= 0.287E-01 g(S)= 0.000E+00 ort = 0.812E-03 (trialstep = 0.544E+00)
search vector abs. value= 0.668E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111000365692E+03 -0.68107E-02 -0.90008E-01 212 0.379E+00 0.285E-01
DAV: 2 -0.111002426073E+03 -0.20604E-02 -0.22778E-02 216 0.548E-01 0.164E-01
DAV: 3 -0.111002529779E+03 -0.10371E-03 -0.13424E-03 252 0.143E-01 0.896E-02
DAV: 4 -0.111002413590E+03 0.11619E-03 -0.41210E-04 236 0.850E-02 0.343E-02
DAV: 5 -0.111002747102E+03 -0.33351E-03 -0.79620E-05 240 0.408E-02 0.175E-02
DAV: 6 -0.111002909604E+03 -0.16250E-03 -0.18584E-05 188 0.205E-02 0.840E-03
DAV: 7 -0.111002964754E+03 -0.55151E-04 -0.45814E-06 208 0.913E-03 0.490E-03
DAV: 8 -0.111003017332E+03 -0.52578E-04 -0.19801E-06 184 0.567E-03 0.277E-03
DAV: 9 -0.111003087399E+03 -0.70067E-04 -0.17785E-06 180 0.526E-03 0.139E-03
DAV: 10 -0.111003121989E+03 -0.34591E-04 -0.89078E-07 216 0.415E-03 0.997E-04
DAV: 11 -0.111003165183E+03 -0.43194E-04 -0.12605E-06 184 0.493E-03 0.749E-04
DAV: 12 -0.111003181438E+03 -0.16255E-04 -0.82654E-07 216 0.289E-03 0.655E-04
DAV: 13 -0.111003184850E+03 -0.34120E-05 -0.40357E-07 208 0.189E-03
37 F= -.11100318E+03 E0= -.11100512E+03 d E =-.962378E-02 mag= 2.0000
trial-energy change: -0.009624 1 .order -0.009645 -0.015883 -0.003406
step: 0.6926(harm= 0.6926) dis= 0.01543 next Energy= -111.003671 (dE=-0.101E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111003262457E+03 -0.81019E-04 -0.67014E-02 232 0.103E+00 0.776E-02
DAV: 2 -0.111003542701E+03 -0.28024E-03 -0.16957E-03 220 0.150E-01 0.447E-02
DAV: 3 -0.111003575317E+03 -0.32616E-04 -0.99850E-05 228 0.390E-02 0.245E-02
DAV: 4 -0.111003545478E+03 0.29839E-04 -0.30895E-05 248 0.234E-02 0.941E-03
DAV: 5 -0.111003589068E+03 -0.43590E-04 -0.55600E-06 200 0.113E-02 0.476E-03
DAV: 6 -0.111003611432E+03 -0.22364E-04 -0.18415E-06 196 0.613E-03 0.224E-03
DAV: 7 -0.111003618708E+03 -0.72755E-05 -0.46760E-07 208 0.280E-03
38 F= -.11100362E+03 E0= -.11100555E+03 d E =-.100576E-01 mag= 2.0000
curvature: -0.79 expect dE=-0.186E-01 dE for cont linesearch -0.136E-07
trial: gam= 0.84982 g(F)= 0.235E-01 g(S)= 0.000E+00 ort = 0.339E-04 (trialstep = 0.534E+00)
search vector abs. value= 0.718E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111010136425E+03 -0.65250E-02 -0.93384E-01 216 0.390E+00 0.270E-01
DAV: 2 -0.111012216985E+03 -0.20806E-02 -0.18949E-02 224 0.498E-01 0.155E-01
DAV: 3 -0.111012889585E+03 -0.67260E-03 -0.86033E-04 240 0.123E-01 0.883E-02
DAV: 4 -0.111012758915E+03 0.13067E-03 -0.42990E-04 240 0.882E-02 0.360E-02
DAV: 5 -0.111013290040E+03 -0.53113E-03 -0.73746E-05 232 0.410E-02 0.156E-02
DAV: 6 -0.111013305535E+03 -0.15495E-04 -0.24060E-05 200 0.195E-02 0.791E-03
DAV: 7 -0.111013335538E+03 -0.30004E-04 -0.29362E-06 216 0.744E-03 0.441E-03
DAV: 8 -0.111013355981E+03 -0.20443E-04 -0.25714E-06 192 0.636E-03 0.191E-03
DAV: 9 -0.111013372558E+03 -0.16576E-04 -0.59870E-07 232 0.363E-03 0.104E-03
DAV: 10 -0.111013384326E+03 -0.11769E-04 -0.35284E-07 208 0.258E-03 0.620E-04
DAV: 11 -0.111013397106E+03 -0.12779E-04 -0.21358E-07 200 0.164E-03 0.497E-04
DAV: 12 -0.111013411155E+03 -0.14050E-04 -0.32473E-07 192 0.171E-03 0.270E-04
DAV: 13 -0.111013417254E+03 -0.60984E-05 -0.17357E-07 232 0.120E-03
39 F= -.11101342E+03 E0= -.11101535E+03 d E =-.979855E-02 mag= 2.0000
trial-energy change: -0.009799 1 .order -0.009746 -0.012557 -0.006936
step: 1.1236(harm= 1.1926) dis= 0.02204 next Energy= -111.017319 (dE=-0.137E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111013834101E+03 -0.42295E-03 -0.11397E+00 220 0.430E+00 0.297E-01
DAV: 2 -0.111016231498E+03 -0.23974E-02 -0.23165E-02 224 0.551E-01 0.171E-01
DAV: 3 -0.111016990650E+03 -0.75915E-03 -0.10597E-03 236 0.135E-01 0.974E-02
DAV: 4 -0.111016844138E+03 0.14651E-03 -0.50264E-04 236 0.957E-02 0.390E-02
DAV: 5 -0.111017452370E+03 -0.60823E-03 -0.87971E-05 220 0.447E-02 0.169E-02
DAV: 6 -0.111017481050E+03 -0.28680E-04 -0.28066E-05 220 0.209E-02 0.884E-03
DAV: 7 -0.111017515592E+03 -0.34541E-04 -0.28700E-06 216 0.750E-03 0.494E-03
DAV: 8 -0.111017543233E+03 -0.27641E-04 -0.33426E-06 184 0.725E-03 0.218E-03
DAV: 9 -0.111017561873E+03 -0.18640E-04 -0.76293E-07 232 0.415E-03 0.123E-03
DAV: 10 -0.111017576047E+03 -0.14174E-04 -0.47038E-07 192 0.302E-03 0.737E-04
DAV: 11 -0.111017592154E+03 -0.16108E-04 -0.34839E-07 200 0.214E-03 0.607E-04
DAV: 12 -0.111017609302E+03 -0.17148E-04 -0.52538E-07 196 0.229E-03 0.343E-04
DAV: 13 -0.111017616260E+03 -0.69582E-05 -0.24303E-07 232 0.143E-03
40 F= -.11101762E+03 E0= -.11101955E+03 d E =-.139976E-01 mag= 2.0000
curvature: -1.80 expect dE=-0.341E-01 dE for cont linesearch -0.316E-04
trial: gam= 0.72505 g(F)= 0.190E-01 g(S)= 0.000E+00 ort = 0.112E-02 (trialstep = 0.652E+00)
search vector abs. value= 0.583E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111019827798E+03 -0.22185E-02 -0.13541E+00 216 0.465E+00 0.285E-01
DAV: 2 -0.111022889201E+03 -0.30614E-02 -0.26877E-02 224 0.593E-01 0.192E-01
DAV: 3 -0.111023867171E+03 -0.97797E-03 -0.11742E-03 264 0.151E-01 0.113E-01
DAV: 4 -0.111023576769E+03 0.29040E-03 -0.10646E-03 232 0.131E-01 0.442E-02
DAV: 5 -0.111024260369E+03 -0.68360E-03 -0.18579E-04 248 0.575E-02 0.249E-02
DAV: 6 -0.111024296543E+03 -0.36174E-04 -0.64402E-05 248 0.281E-02 0.105E-02
DAV: 7 -0.111024332426E+03 -0.35883E-04 -0.53282E-06 208 0.100E-02 0.534E-03
DAV: 8 -0.111024349936E+03 -0.17510E-04 -0.24769E-06 196 0.663E-03 0.228E-03
DAV: 9 -0.111024369392E+03 -0.19457E-04 -0.12251E-06 216 0.430E-03 0.106E-03
DAV: 10 -0.111024379392E+03 -0.99999E-05 -0.37207E-07 208 0.216E-03
41 F= -.11102438E+03 E0= -.11102631E+03 d E =-.676313E-02 mag= 2.0000
trial-energy change: -0.006763 1 .order -0.006760 -0.012892 -0.000629
step: 0.6852(harm= 0.6852) dis= 0.01131 next Energy= -111.024393 (dE=-0.678E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111024342740E+03 0.26652E-04 -0.35648E-03 224 0.238E-01 0.146E-02
DAV: 2 -0.111024397666E+03 -0.54926E-04 -0.71823E-05 248 0.307E-02 0.995E-03
DAV: 3 -0.111024414691E+03 -0.17025E-04 -0.25669E-06 176 0.775E-03 0.594E-03
DAV: 4 -0.111024419840E+03 -0.51493E-05 -0.37340E-06 188 0.797E-03
42 F= -.11102442E+03 E0= -.11102635E+03 d E =-.680358E-02 mag= 2.0000
curvature: -1.01 expect dE=-0.130E-01 dE for cont linesearch -0.123E-09
trial: gam= 0.73233 g(F)= 0.129E-01 g(S)= 0.000E+00 ort =-0.267E-05 (trialstep = 0.658E+00)
search vector abs. value= 0.442E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111026527855E+03 -0.21132E-02 -0.97994E-01 208 0.397E+00 0.262E-01
DAV: 2 -0.111029358098E+03 -0.28302E-02 -0.20739E-02 220 0.524E-01 0.151E-01
DAV: 3 -0.111030426421E+03 -0.10683E-02 -0.77538E-04 240 0.123E-01 0.890E-02
DAV: 4 -0.111030112779E+03 0.31364E-03 -0.49209E-04 232 0.991E-02 0.371E-02
DAV: 5 -0.111030876138E+03 -0.76336E-03 -0.99340E-05 256 0.460E-02 0.185E-02
DAV: 6 -0.111030905834E+03 -0.29696E-04 -0.22363E-05 216 0.192E-02 0.978E-03
DAV: 7 -0.111030954920E+03 -0.49086E-04 -0.41595E-06 200 0.792E-03 0.500E-03
DAV: 8 -0.111030993051E+03 -0.38132E-04 -0.24166E-06 176 0.616E-03 0.207E-03
DAV: 9 -0.111031030648E+03 -0.37596E-04 -0.92218E-07 224 0.455E-03 0.124E-03
DAV: 10 -0.111031053866E+03 -0.23218E-04 -0.59133E-07 184 0.339E-03 0.846E-04
DAV: 11 -0.111031081241E+03 -0.27375E-04 -0.71237E-07 200 0.330E-03 0.594E-04
DAV: 12 -0.111031092935E+03 -0.11695E-04 -0.39603E-07 224 0.218E-03 0.466E-04
DAV: 13 -0.111031098828E+03 -0.58927E-05 -0.35484E-07 192 0.163E-03
43 F= -.11103110E+03 E0= -.11103303E+03 d E =-.667899E-02 mag= 2.0000
trial-energy change: -0.006679 1 .order -0.006648 -0.008496 -0.004800
step: 1.5136(harm= 1.5136) dis= 0.02479 next Energy= -111.034184 (dE=-0.976E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111027539826E+03 0.35531E-02 -0.16533E+00 208 0.515E+00 0.339E-01
DAV: 2 -0.111031824356E+03 -0.42845E-02 -0.34809E-02 224 0.679E-01 0.197E-01
DAV: 3 -0.111033262844E+03 -0.14385E-02 -0.12766E-03 244 0.157E-01 0.116E-01
DAV: 4 -0.111032811704E+03 0.45114E-03 -0.81484E-04 232 0.127E-01 0.478E-02
DAV: 5 -0.111033903800E+03 -0.10921E-02 -0.16456E-04 244 0.590E-02 0.238E-02
DAV: 6 -0.111033947732E+03 -0.43933E-04 -0.37959E-05 232 0.248E-02 0.128E-02
DAV: 7 -0.111034015166E+03 -0.67434E-04 -0.61292E-06 200 0.975E-03 0.655E-03
DAV: 8 -0.111034070080E+03 -0.54914E-04 -0.38983E-06 172 0.776E-03 0.265E-03
DAV: 9 -0.111034120505E+03 -0.50424E-04 -0.14549E-06 224 0.579E-03 0.161E-03
DAV: 10 -0.111034152024E+03 -0.31520E-04 -0.86178E-07 184 0.414E-03 0.112E-03
DAV: 11 -0.111034191025E+03 -0.39001E-04 -0.11667E-06 200 0.435E-03 0.778E-04
DAV: 12 -0.111034208470E+03 -0.17445E-04 -0.69159E-07 224 0.295E-03 0.611E-04
DAV: 13 -0.111034218205E+03 -0.97349E-05 -0.60296E-07 192 0.222E-03
44 F= -.11103422E+03 E0= -.11103615E+03 d E =-.979836E-02 mag= 2.0000
curvature: -2.59 expect dE=-0.792E-01 dE for cont linesearch -0.439E-07
trial: gam= 2.30476 g(F)= 0.306E-01 g(S)= 0.000E+00 ort = 0.273E-04 (trialstep = 0.138E+00)
search vector abs. value= 0.265E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111036298527E+03 -0.20901E-02 -0.22116E-01 224 0.186E+00 0.123E-01
DAV: 2 -0.111037453016E+03 -0.11545E-02 -0.43940E-03 212 0.234E-01 0.734E-02
DAV: 3 -0.111037864621E+03 -0.41161E-03 -0.16499E-04 232 0.531E-02 0.415E-02
DAV: 4 -0.111037722143E+03 0.14248E-03 -0.80209E-05 248 0.373E-02 0.152E-02
DAV: 5 -0.111038030923E+03 -0.30878E-03 -0.14759E-05 208 0.181E-02 0.660E-03
DAV: 6 -0.111038058918E+03 -0.27995E-04 -0.25362E-06 200 0.621E-03 0.384E-03
DAV: 7 -0.111038096539E+03 -0.37621E-04 -0.13136E-06 192 0.425E-03 0.176E-03
DAV: 8 -0.111038124043E+03 -0.27504E-04 -0.55758E-07 208 0.264E-03 0.813E-04
DAV: 9 -0.111038148655E+03 -0.24612E-04 -0.30219E-07 192 0.187E-03 0.399E-04
DAV: 10 -0.111038157677E+03 -0.90224E-05 -0.10334E-07 224 0.968E-04
45 F= -.11103816E+03 E0= -.11104009E+03 d E =-.393947E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003939 1 .order -0.003924 -0.004229 -0.003620
step: 0.5524(harm= 0.9579) dis= 0.02228 next Energy= -111.048886 (dE=-0.147E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111037721946E+03 0.42671E-03 -0.19909E+00 208 0.557E+00 0.369E-01
DAV: 2 -0.111043119155E+03 -0.53972E-02 -0.39453E-02 208 0.699E-01 0.220E-01
DAV: 3 -0.111044623859E+03 -0.15047E-02 -0.14371E-03 244 0.155E-01 0.124E-01
DAV: 4 -0.111044224313E+03 0.39955E-03 -0.70758E-04 232 0.109E-01 0.463E-02
DAV: 5 -0.111045576828E+03 -0.13525E-02 -0.13192E-04 220 0.512E-02 0.202E-02
DAV: 6 -0.111045718775E+03 -0.14195E-03 -0.17600E-05 212 0.168E-02 0.117E-02
DAV: 7 -0.111045935007E+03 -0.21623E-03 -0.79061E-06 176 0.111E-02 0.526E-03
DAV: 8 -0.111046071225E+03 -0.13622E-03 -0.35908E-06 200 0.717E-03 0.220E-03
DAV: 9 -0.111046179382E+03 -0.10816E-03 -0.19060E-06 200 0.505E-03 0.123E-03
DAV: 10 -0.111046224815E+03 -0.45434E-04 -0.62157E-07 224 0.248E-03 0.958E-04
DAV: 11 -0.111046282894E+03 -0.58079E-04 -0.64056E-07 192 0.211E-03 0.559E-04
DAV: 12 -0.111046330400E+03 -0.47506E-04 -0.56176E-07 200 0.190E-03 0.460E-04
DAV: 13 -0.111046354984E+03 -0.24584E-04 -0.33865E-07 216 0.164E-03 0.280E-04
DAV: 14 -0.111046377520E+03 -0.22536E-04 -0.40740E-07 192 0.166E-03 0.207E-04
DAV: 15 -0.111046385957E+03 -0.84367E-05 -0.16050E-07 224 0.995E-04
46 F= -.11104639E+03 E0= -.11104832E+03 d E =-.121678E-01 mag= 2.0000
curvature: -3.13 expect dE=-0.490E-01 dE for cont linesearch -0.193E-02
ZBRENT: increasing intervall
opt : 1.3810 next Energy= -111.045872 (dE=-0.117E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111020463654E+03 0.25914E-01 -0.79610E+00 208 0.111E+01 0.733E-01
DAV: 2 -0.111037168964E+03 -0.16705E-01 -0.15842E-01 212 0.140E+00 0.436E-01
DAV: 3 -0.111040600868E+03 -0.34319E-02 -0.56209E-03 256 0.307E-01 0.247E-01
DAV: 4 -0.111039837894E+03 0.76297E-03 -0.27916E-03 232 0.215E-01 0.937E-02
DAV: 5 -0.111043174820E+03 -0.33369E-02 -0.50410E-04 240 0.973E-02 0.402E-02
DAV: 6 -0.111043596690E+03 -0.42187E-03 -0.73367E-05 244 0.330E-02 0.233E-02
DAV: 7 -0.111044154633E+03 -0.55794E-03 -0.20160E-05 192 0.185E-02 0.109E-02
DAV: 8 -0.111044529158E+03 -0.37453E-03 -0.12987E-05 196 0.135E-02 0.410E-03
DAV: 9 -0.111044760587E+03 -0.23143E-03 -0.48813E-06 208 0.873E-03 0.238E-03
DAV: 10 -0.111044884460E+03 -0.12387E-03 -0.16418E-06 192 0.417E-03 0.180E-03
DAV: 11 -0.111045029880E+03 -0.14542E-03 -0.17009E-06 184 0.330E-03 0.111E-03
DAV: 12 -0.111045147571E+03 -0.11769E-03 -0.15447E-06 200 0.310E-03 0.811E-04
DAV: 13 -0.111045220435E+03 -0.72864E-04 -0.10670E-06 208 0.272E-03 0.550E-04
DAV: 14 -0.111045270206E+03 -0.49772E-04 -0.11511E-06 192 0.278E-03 0.343E-04
DAV: 15 -0.111045288174E+03 -0.17967E-04 -0.45953E-07 224 0.170E-03 0.328E-04
DAV: 16 -0.111045294606E+03 -0.64326E-05 -0.18318E-07 200 0.107E-03
47 F= -.11104529E+03 E0= -.11104723E+03 d E =-.110764E-01 mag= 2.0000
curvature: 0.83 expect dE= 0.622E-01 dE for cont linesearch 0.853E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9145 next Energy= -111.048702 (dE=-0.145E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111038716091E+03 0.65721E-02 -0.25205E+00 208 0.626E+00 0.413E-01
DAV: 2 -0.111045229819E+03 -0.65137E-02 -0.50405E-02 220 0.787E-01 0.246E-01
DAV: 3 -0.111047053626E+03 -0.18238E-02 -0.17658E-03 252 0.171E-01 0.140E-01
DAV: 4 -0.111046436594E+03 0.61703E-03 -0.85856E-04 232 0.122E-01 0.507E-02
DAV: 5 -0.111048041636E+03 -0.16050E-02 -0.17314E-04 248 0.568E-02 0.227E-02
DAV: 6 -0.111048194919E+03 -0.15328E-03 -0.18183E-05 200 0.161E-02 0.131E-02
DAV: 7 -0.111048423001E+03 -0.22808E-03 -0.12040E-05 192 0.125E-02 0.566E-03
DAV: 8 -0.111048549583E+03 -0.12658E-03 -0.44062E-06 208 0.797E-03 0.257E-03
DAV: 9 -0.111048649742E+03 -0.10016E-03 -0.23696E-06 192 0.575E-03 0.135E-03
DAV: 10 -0.111048692925E+03 -0.43183E-04 -0.73785E-07 224 0.277E-03 0.105E-03
DAV: 11 -0.111048754479E+03 -0.61554E-04 -0.70769E-07 188 0.231E-03 0.593E-04
DAV: 12 -0.111048798375E+03 -0.43896E-04 -0.57949E-07 208 0.191E-03 0.495E-04
DAV: 13 -0.111048836451E+03 -0.38076E-04 -0.46240E-07 200 0.184E-03 0.292E-04
DAV: 14 -0.111048867095E+03 -0.30644E-04 -0.50343E-07 200 0.173E-03 0.236E-04
DAV: 15 -0.111048876601E+03 -0.95063E-05 -0.18397E-07 216 0.103E-03
48 F= -.11104888E+03 E0= -.11105081E+03 d E =-.146584E-01 mag= 2.0000
curvature: -2.26 expect dE=-0.650E-01 dE for cont linesearch -0.158E-05
trial: gam= 0.91310 g(F)= 0.287E-01 g(S)= 0.000E+00 ort = 0.430E-03 (trialstep = 0.293E+00)
search vector abs. value= 0.251E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111051478134E+03 -0.26110E-02 -0.84269E-01 208 0.361E+00 0.235E-01
DAV: 2 -0.111054638879E+03 -0.31607E-02 -0.15903E-02 220 0.445E-01 0.142E-01
DAV: 3 -0.111055687257E+03 -0.10484E-02 -0.60603E-04 272 0.993E-02 0.777E-02
DAV: 4 -0.111055492393E+03 0.19486E-03 -0.27923E-04 232 0.703E-02 0.260E-02
DAV: 5 -0.111056342421E+03 -0.85003E-03 -0.47732E-05 236 0.321E-02 0.130E-02
DAV: 6 -0.111056326408E+03 0.16013E-04 -0.10073E-05 208 0.124E-02 0.683E-03
DAV: 7 -0.111056376950E+03 -0.50543E-04 -0.27230E-06 192 0.739E-03 0.300E-03
DAV: 8 -0.111056395975E+03 -0.19025E-04 -0.12619E-06 192 0.479E-03 0.122E-03
DAV: 9 -0.111056409865E+03 -0.13890E-04 -0.40497E-07 224 0.255E-03 0.739E-04
DAV: 10 -0.111056416631E+03 -0.67651E-05 -0.16188E-07 200 0.146E-03
49 F= -.11105642E+03 E0= -.11105835E+03 d E =-.754003E-02 mag= 2.0000
trial-energy change: -0.007540 1 .order -0.007498 -0.008549 -0.006447
step: 0.9439(harm= 1.1934) dis= 0.03996 next Energy= -111.064020 (dE=-0.151E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111050542969E+03 0.58669E-02 -0.41434E+00 208 0.801E+00 0.522E-01
DAV: 2 -0.111060798970E+03 -0.10256E-01 -0.78320E-02 212 0.984E-01 0.315E-01
DAV: 3 -0.111063417741E+03 -0.26188E-02 -0.29448E-03 260 0.217E-01 0.173E-01
DAV: 4 -0.111063069341E+03 0.34840E-03 -0.13261E-03 224 0.153E-01 0.585E-02
DAV: 5 -0.111065323740E+03 -0.22544E-02 -0.22538E-04 228 0.674E-02 0.287E-02
DAV: 6 -0.111065281841E+03 0.41899E-04 -0.50674E-05 252 0.261E-02 0.152E-02
DAV: 7 -0.111065414015E+03 -0.13217E-03 -0.63747E-06 196 0.121E-02 0.678E-03
DAV: 8 -0.111065473335E+03 -0.59320E-04 -0.50655E-06 176 0.940E-03 0.254E-03
DAV: 9 -0.111065512958E+03 -0.39623E-04 -0.12730E-06 240 0.464E-03 0.157E-03
DAV: 10 -0.111065539516E+03 -0.26558E-04 -0.93864E-07 184 0.339E-03 0.982E-04
DAV: 11 -0.111065563884E+03 -0.24368E-04 -0.70206E-07 208 0.237E-03 0.777E-04
DAV: 12 -0.111065581876E+03 -0.17992E-04 -0.52660E-07 192 0.210E-03 0.476E-04
DAV: 13 -0.111065605901E+03 -0.24025E-04 -0.88513E-07 192 0.221E-03 0.468E-04
DAV: 14 -0.111065615583E+03 -0.96818E-05 -0.28383E-07 232 0.140E-03
50 F= -.11106562E+03 E0= -.11106755E+03 d E =-.167390E-01 mag= 2.0000
curvature: -4.74 expect dE=-0.139E+00 dE for cont linesearch -0.666E-03
ZBRENT: extrapolating
opt : 1.1845 next Energy= -111.066329 (dE=-0.175E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111062505348E+03 0.31006E-02 -0.56687E-01 216 0.296E+00 0.192E-01
DAV: 2 -0.111064926172E+03 -0.24208E-02 -0.10767E-02 212 0.364E-01 0.117E-01
DAV: 3 -0.111065787583E+03 -0.86141E-03 -0.40405E-04 244 0.813E-02 0.638E-02
DAV: 4 -0.111065613284E+03 0.17430E-03 -0.19117E-04 224 0.581E-02 0.217E-02
DAV: 5 -0.111066290129E+03 -0.67684E-03 -0.32521E-05 220 0.263E-02 0.108E-02
DAV: 6 -0.111066273716E+03 0.16413E-04 -0.72294E-06 200 0.105E-02 0.569E-03
DAV: 7 -0.111066314744E+03 -0.41028E-04 -0.18430E-06 184 0.583E-03 0.251E-03
DAV: 8 -0.111066331763E+03 -0.17019E-04 -0.85743E-07 204 0.393E-03 0.103E-03
DAV: 9 -0.111066343841E+03 -0.12079E-04 -0.27326E-07 232 0.208E-03 0.610E-04
DAV: 10 -0.111066350588E+03 -0.67463E-05 -0.11551E-07 192 0.121E-03
51 F= -.11106635E+03 E0= -.11106828E+03 d E =-.174740E-01 mag= 2.0000
curvature: -5.08 expect dE=-0.220E+00 dE for cont linesearch -0.126E-06
trial: gam= 1.44408 g(F)= 0.433E-01 g(S)= 0.000E+00 ort =-0.789E-04 (trialstep = 0.209E+00)
search vector abs. value= 0.566E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111068250278E+03 -0.19064E-02 -0.10228E+00 212 0.402E+00 0.274E-01
DAV: 2 -0.111072168831E+03 -0.39186E-02 -0.22018E-02 220 0.519E-01 0.159E-01
DAV: 3 -0.111073284557E+03 -0.11157E-02 -0.59453E-04 244 0.110E-01 0.892E-02
DAV: 4 -0.111072688532E+03 0.59603E-03 -0.46634E-04 256 0.912E-02 0.279E-02
DAV: 5 -0.111073835972E+03 -0.11474E-02 -0.88145E-05 232 0.437E-02 0.157E-02
DAV: 6 -0.111073850026E+03 -0.14054E-04 -0.27845E-05 244 0.203E-02 0.861E-03
DAV: 7 -0.111073911615E+03 -0.61589E-04 -0.24259E-06 216 0.744E-03 0.546E-03
DAV: 8 -0.111073965245E+03 -0.53631E-04 -0.29368E-06 180 0.675E-03 0.302E-03
DAV: 9 -0.111074001887E+03 -0.36641E-04 -0.99730E-07 212 0.459E-03 0.151E-03
DAV: 10 -0.111074014465E+03 -0.12579E-04 -0.59427E-07 224 0.329E-03 0.842E-04
DAV: 11 -0.111074032489E+03 -0.18024E-04 -0.30578E-07 184 0.218E-03 0.684E-04
DAV: 12 -0.111074044168E+03 -0.11679E-04 -0.35486E-07 196 0.190E-03 0.475E-04
DAV: 13 -0.111074047084E+03 -0.29164E-05 -0.20530E-07 224 0.137E-03
52 F= -.11107405E+03 E0= -.11107598E+03 d E =-.769650E-02 mag= 2.0000
trial-energy change: -0.007696 1 .order -0.007671 -0.009023 -0.006319
step: 0.6970(harm= 0.6970) dis= 0.05013 next Energy= -111.081402 (dE=-0.151E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111061611171E+03 0.12433E-01 -0.55853E+00 208 0.939E+00 0.637E-01
DAV: 2 -0.111076288432E+03 -0.14677E-01 -0.11963E-01 212 0.121E+00 0.369E-01
DAV: 3 -0.111078833698E+03 -0.25453E-02 -0.31738E-03 232 0.251E-01 0.206E-01
DAV: 4 -0.111077460491E+03 0.13732E-02 -0.24165E-03 240 0.209E-01 0.644E-02
DAV: 5 -0.111080593321E+03 -0.31328E-02 -0.45962E-04 228 0.982E-02 0.362E-02
DAV: 6 -0.111080639856E+03 -0.46535E-04 -0.13247E-04 232 0.445E-02 0.203E-02
DAV: 7 -0.111080808268E+03 -0.16841E-03 -0.11926E-05 216 0.159E-02 0.126E-02
DAV: 8 -0.111080961105E+03 -0.15284E-03 -0.14689E-05 180 0.148E-02 0.655E-03
DAV: 9 -0.111081082724E+03 -0.12162E-03 -0.41141E-06 208 0.101E-02 0.314E-03
DAV: 10 -0.111081122896E+03 -0.40172E-04 -0.28909E-06 184 0.722E-03 0.202E-03
DAV: 11 -0.111081178718E+03 -0.55821E-04 -0.13104E-06 196 0.477E-03 0.148E-03
DAV: 12 -0.111081220089E+03 -0.41372E-04 -0.17503E-06 200 0.450E-03 0.845E-04
DAV: 13 -0.111081235150E+03 -0.15061E-04 -0.91010E-07 224 0.306E-03 0.624E-04
DAV: 14 -0.111081247137E+03 -0.11987E-04 -0.61875E-07 200 0.207E-03 0.480E-04
DAV: 15 -0.111081256102E+03 -0.89657E-05 -0.45488E-07 208 0.165E-03
53 F= -.11108126E+03 E0= -.11108319E+03 d E =-.149055E-01 mag= 2.0000
curvature: -4.57 expect dE=-0.148E+00 dE for cont linesearch -0.916E-05
trial: gam= 0.70114 g(F)= 0.323E-01 g(S)= 0.000E+00 ort =-0.107E-02 (trialstep = 0.307E+00)
search vector abs. value= 0.309E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111083304304E+03 -0.20572E-02 -0.11270E+00 208 0.421E+00 0.267E-01
DAV: 2 -0.111087315042E+03 -0.40107E-02 -0.21470E-02 220 0.509E-01 0.163E-01
DAV: 3 -0.111088457286E+03 -0.11422E-02 -0.70221E-04 252 0.111E-01 0.889E-02
DAV: 4 -0.111088050960E+03 0.40633E-03 -0.42678E-04 256 0.832E-02 0.259E-02
DAV: 5 -0.111089112938E+03 -0.10620E-02 -0.68721E-05 232 0.376E-02 0.149E-02
DAV: 6 -0.111089146711E+03 -0.33774E-04 -0.29408E-05 224 0.202E-02 0.699E-03
DAV: 7 -0.111089227031E+03 -0.80320E-04 -0.31807E-06 216 0.878E-03 0.387E-03
DAV: 8 -0.111089259739E+03 -0.32708E-04 -0.19852E-06 192 0.563E-03 0.207E-03
DAV: 9 -0.111089282205E+03 -0.22466E-04 -0.52076E-07 232 0.310E-03 0.976E-04
DAV: 10 -0.111089297950E+03 -0.15745E-04 -0.44901E-07 176 0.252E-03 0.698E-04
DAV: 11 -0.111089308981E+03 -0.11030E-04 -0.19477E-07 224 0.137E-03 0.539E-04
DAV: 12 -0.111089317011E+03 -0.80307E-05 -0.21662E-07 192 0.133E-03
54 F= -.11108932E+03 E0= -.11109125E+03 d E =-.806091E-02 mag= 2.0000
trial-energy change: -0.008061 1 .order -0.008044 -0.009683 -0.006406
step: 0.9059(harm= 0.9059) dis= 0.05515 next Energy= -111.095562 (dE=-0.143E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111080203194E+03 0.91058E-02 -0.43109E+00 208 0.823E+00 0.521E-01
DAV: 2 -0.111091224446E+03 -0.11021E-01 -0.81781E-02 216 0.995E-01 0.319E-01
DAV: 3 -0.111093538154E+03 -0.23137E-02 -0.25944E-03 236 0.212E-01 0.173E-01
DAV: 4 -0.111092857178E+03 0.68098E-03 -0.15846E-03 240 0.160E-01 0.497E-02
DAV: 5 -0.111095197244E+03 -0.23401E-02 -0.25314E-04 224 0.713E-02 0.289E-02
DAV: 6 -0.111095256546E+03 -0.59302E-04 -0.11081E-04 232 0.391E-02 0.135E-02
DAV: 7 -0.111095452463E+03 -0.19592E-03 -0.11177E-05 204 0.167E-02 0.739E-03
DAV: 8 -0.111095520856E+03 -0.68393E-04 -0.75891E-06 184 0.108E-02 0.399E-03
DAV: 9 -0.111095579835E+03 -0.58979E-04 -0.17966E-06 232 0.573E-03 0.191E-03
DAV: 10 -0.111095621069E+03 -0.41234E-04 -0.16521E-06 180 0.479E-03 0.127E-03
DAV: 11 -0.111095649091E+03 -0.28022E-04 -0.71892E-07 208 0.260E-03 0.103E-03
DAV: 12 -0.111095675814E+03 -0.26722E-04 -0.99582E-07 184 0.265E-03 0.501E-04
DAV: 13 -0.111095702242E+03 -0.26428E-04 -0.94071E-07 216 0.225E-03 0.562E-04
DAV: 14 -0.111095714045E+03 -0.11803E-04 -0.39490E-07 216 0.150E-03 0.373E-04
DAV: 15 -0.111095722212E+03 -0.81667E-05 -0.28186E-07 208 0.117E-03
55 F= -.11109572E+03 E0= -.11109765E+03 d E =-.144661E-01 mag= 2.0000
curvature: -4.43 expect dE=-0.109E+00 dE for cont linesearch -0.199E-05
trial: gam= 0.69384 g(F)= 0.246E-01 g(S)= 0.000E+00 ort = 0.372E-03 (trialstep = 0.426E+00)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111095995897E+03 -0.28185E-03 -0.14172E+00 208 0.478E+00 0.298E-01
DAV: 2 -0.111100815662E+03 -0.48198E-02 -0.32290E-02 208 0.624E-01 0.187E-01
DAV: 3 -0.111102123167E+03 -0.13075E-02 -0.13924E-03 260 0.151E-01 0.105E-01
DAV: 4 -0.111101744607E+03 0.37856E-03 -0.38070E-04 256 0.855E-02 0.321E-02
DAV: 5 -0.111102365028E+03 -0.62042E-03 -0.10439E-04 228 0.431E-02 0.174E-02
DAV: 6 -0.111102721718E+03 -0.35669E-03 -0.96126E-06 212 0.151E-02 0.913E-03
DAV: 7 -0.111102783063E+03 -0.61344E-04 -0.46012E-06 180 0.848E-03 0.539E-03
DAV: 8 -0.111102871445E+03 -0.88383E-04 -0.23497E-06 208 0.629E-03 0.244E-03
DAV: 9 -0.111102931726E+03 -0.60281E-04 -0.15434E-06 228 0.542E-03 0.116E-03
DAV: 10 -0.111102968319E+03 -0.36593E-04 -0.63139E-07 184 0.301E-03 0.950E-04
DAV: 11 -0.111103009116E+03 -0.40798E-04 -0.66944E-07 200 0.248E-03 0.534E-04
DAV: 12 -0.111103034560E+03 -0.25443E-04 -0.51033E-07 216 0.195E-03 0.338E-04
DAV: 13 -0.111103049549E+03 -0.14989E-04 -0.33564E-07 200 0.147E-03 0.218E-04
DAV: 14 -0.111103060817E+03 -0.11268E-04 -0.27237E-07 208 0.116E-03 0.141E-04
DAV: 15 -0.111103064449E+03 -0.36320E-05 -0.97322E-08 224 0.714E-04
56 F= -.11110306E+03 E0= -.11110500E+03 d E =-.734224E-02 mag= 2.0000
trial-energy change: -0.007342 1 .order -0.007299 -0.010612 -0.003986
step: 0.6681(harm= 0.6829) dis= 0.03272 next Energy= -111.104202 (dE=-0.848E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111101081303E+03 0.19795E-02 -0.45548E-01 220 0.271E+00 0.169E-01
DAV: 2 -0.111103183831E+03 -0.21025E-02 -0.10397E-02 216 0.353E-01 0.106E-01
DAV: 3 -0.111103881521E+03 -0.69769E-03 -0.44036E-04 260 0.858E-02 0.600E-02
DAV: 4 -0.111103641353E+03 0.24017E-03 -0.12574E-04 256 0.491E-02 0.182E-02
DAV: 5 -0.111103965477E+03 -0.32412E-03 -0.33924E-05 228 0.247E-02 0.992E-03
DAV: 6 -0.111104135827E+03 -0.17035E-03 -0.34417E-06 208 0.918E-03 0.519E-03
DAV: 7 -0.111104159311E+03 -0.23484E-04 -0.15518E-06 184 0.489E-03 0.307E-03
DAV: 8 -0.111104201183E+03 -0.41873E-04 -0.79384E-07 200 0.363E-03 0.139E-03
DAV: 9 -0.111104230703E+03 -0.29520E-04 -0.53435E-07 228 0.314E-03 0.657E-04
DAV: 10 -0.111104246837E+03 -0.16135E-04 -0.21147E-07 192 0.170E-03 0.538E-04
DAV: 11 -0.111104266587E+03 -0.19750E-04 -0.23491E-07 216 0.144E-03 0.295E-04
DAV: 12 -0.111104278401E+03 -0.11814E-04 -0.16991E-07 200 0.111E-03 0.195E-04
DAV: 13 -0.111104284634E+03 -0.62335E-05 -0.12934E-07 216 0.867E-04
57 F= -.11110428E+03 E0= -.11110622E+03 d E =-.856242E-02 mag= 2.0000
curvature: -2.38 expect dE=-0.282E-01 dE for cont linesearch -0.608E-05
trial: gam= 0.50879 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.667E-03 (trialstep = 0.475E+00)
search vector abs. value= 0.575E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111104390510E+03 -0.11211E-03 -0.88765E-01 224 0.378E+00 0.218E-01
DAV: 2 -0.111107387502E+03 -0.29970E-02 -0.20464E-02 220 0.491E-01 0.124E-01
DAV: 3 -0.111108226709E+03 -0.83921E-03 -0.49479E-04 244 0.886E-02 0.738E-02
DAV: 4 -0.111107771423E+03 0.45529E-03 -0.26193E-04 264 0.716E-02 0.255E-02
DAV: 5 -0.111108475641E+03 -0.70422E-03 -0.56526E-05 252 0.343E-02 0.132E-02
DAV: 6 -0.111108489252E+03 -0.13611E-04 -0.12103E-05 192 0.157E-02 0.765E-03
DAV: 7 -0.111108521344E+03 -0.32092E-04 -0.34566E-06 196 0.760E-03 0.404E-03
DAV: 8 -0.111108551124E+03 -0.29780E-04 -0.18165E-06 184 0.530E-03 0.162E-03
DAV: 9 -0.111108578088E+03 -0.26964E-04 -0.79352E-07 208 0.347E-03 0.918E-04
DAV: 10 -0.111108591620E+03 -0.13533E-04 -0.39578E-07 192 0.213E-03 0.591E-04
DAV: 11 -0.111108609724E+03 -0.18104E-04 -0.58233E-07 180 0.226E-03 0.489E-04
DAV: 12 -0.111108613908E+03 -0.41836E-05 -0.20330E-07 240 0.143E-03
58 F= -.11110861E+03 E0= -.11111055E+03 d E =-.432927E-02 mag= 2.0000
trial-energy change: -0.004329 1 .order -0.004331 -0.005780 -0.002882
step: 0.9467(harm= 0.9467) dis= 0.02505 next Energy= -111.110048 (dE=-0.576E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111105869991E+03 0.27397E-02 -0.87746E-01 208 0.375E+00 0.217E-01
DAV: 2 -0.111108830551E+03 -0.29606E-02 -0.20194E-02 208 0.488E-01 0.124E-01
DAV: 3 -0.111109660827E+03 -0.83028E-03 -0.49014E-04 228 0.885E-02 0.734E-02
DAV: 4 -0.111109204690E+03 0.45614E-03 -0.25943E-04 244 0.713E-02 0.253E-02
DAV: 5 -0.111109901152E+03 -0.69646E-03 -0.55809E-05 236 0.344E-02 0.131E-02
DAV: 6 -0.111109913044E+03 -0.11892E-04 -0.12726E-05 200 0.159E-02 0.767E-03
DAV: 7 -0.111109946287E+03 -0.33243E-04 -0.34157E-06 180 0.762E-03 0.412E-03
DAV: 8 -0.111109978531E+03 -0.32244E-04 -0.17960E-06 180 0.527E-03 0.173E-03
DAV: 9 -0.111110007714E+03 -0.29183E-04 -0.83796E-07 208 0.355E-03 0.943E-04
DAV: 10 -0.111110021779E+03 -0.14065E-04 -0.40409E-07 192 0.215E-03 0.621E-04
DAV: 11 -0.111110041924E+03 -0.20145E-04 -0.67371E-07 192 0.242E-03 0.518E-04
DAV: 12 -0.111110046692E+03 -0.47683E-05 -0.23353E-07 240 0.153E-03
59 F= -.11111005E+03 E0= -.11111198E+03 d E =-.576206E-02 mag= 2.0000
curvature: -2.24 expect dE=-0.336E-01 dE for cont linesearch -0.130E-08
trial: gam= 1.32071 g(F)= 0.150E-01 g(S)= 0.000E+00 ort =-0.577E-05 (trialstep = 0.284E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111110052578E+03 -0.10654E-04 -0.75953E-01 208 0.346E+00 0.182E-01
DAV: 2 -0.111112501173E+03 -0.24486E-02 -0.16800E-02 212 0.438E-01 0.107E-01
DAV: 3 -0.111113209453E+03 -0.70828E-03 -0.38509E-04 252 0.783E-02 0.665E-02
DAV: 4 -0.111112684441E+03 0.52501E-03 -0.25319E-04 240 0.676E-02 0.251E-02
DAV: 5 -0.111113294183E+03 -0.60974E-03 -0.52998E-05 248 0.317E-02 0.126E-02
DAV: 6 -0.111113337083E+03 -0.42900E-04 -0.17108E-05 184 0.167E-02 0.647E-03
DAV: 7 -0.111113390868E+03 -0.53784E-04 -0.27490E-06 216 0.689E-03 0.401E-03
DAV: 8 -0.111113442965E+03 -0.52098E-04 -0.17026E-06 172 0.513E-03 0.175E-03
DAV: 9 -0.111113479314E+03 -0.36349E-04 -0.72784E-07 224 0.323E-03 0.788E-04
DAV: 10 -0.111113492546E+03 -0.13232E-04 -0.27420E-07 200 0.193E-03 0.573E-04
DAV: 11 -0.111113515451E+03 -0.22905E-04 -0.22276E-07 184 0.129E-03 0.386E-04
DAV: 12 -0.111113528630E+03 -0.13179E-04 -0.14928E-07 208 0.939E-04 0.240E-04
DAV: 13 -0.111113535889E+03 -0.72585E-05 -0.11110E-07 208 0.819E-04
60 F= -.11111354E+03 E0= -.11111547E+03 d E =-.348920E-02 mag= 2.0000
trial-energy change: -0.003489 1 .order -0.003493 -0.004259 -0.002728
step: 0.7897(harm= 0.7897) dis= 0.02711 next Energy= -111.115969 (dE=-0.592E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111107419805E+03 0.61088E-02 -0.24100E+00 208 0.617E+00 0.324E-01
DAV: 2 -0.111113661874E+03 -0.62421E-02 -0.53529E-02 212 0.781E-01 0.192E-01
DAV: 3 -0.111115072326E+03 -0.14105E-02 -0.12351E-03 248 0.141E-01 0.119E-01
DAV: 4 -0.111114164933E+03 0.90739E-03 -0.82684E-04 248 0.122E-01 0.450E-02
DAV: 5 -0.111115393237E+03 -0.12283E-02 -0.16911E-04 248 0.561E-02 0.228E-02
DAV: 6 -0.111115513033E+03 -0.11980E-03 -0.63252E-05 228 0.307E-02 0.118E-02
DAV: 7 -0.111115622300E+03 -0.10927E-03 -0.56129E-06 216 0.111E-02 0.753E-03
DAV: 8 -0.111115752001E+03 -0.12970E-03 -0.66096E-06 180 0.102E-02 0.361E-03
DAV: 9 -0.111115826161E+03 -0.74161E-04 -0.19558E-06 224 0.593E-03 0.179E-03
DAV: 10 -0.111115856741E+03 -0.30580E-04 -0.85874E-07 200 0.376E-03 0.976E-04
DAV: 11 -0.111115904015E+03 -0.47275E-04 -0.50998E-07 184 0.225E-03 0.799E-04
DAV: 12 -0.111115939415E+03 -0.35399E-04 -0.46272E-07 220 0.172E-03 0.523E-04
DAV: 13 -0.111115958444E+03 -0.19030E-04 -0.31125E-07 200 0.147E-03 0.255E-04
DAV: 14 -0.111115973426E+03 -0.14982E-04 -0.32835E-07 208 0.131E-03 0.272E-04
DAV: 15 -0.111115978649E+03 -0.52228E-05 -0.12131E-07 192 0.838E-04
61 F= -.11111598E+03 E0= -.11111791E+03 d E =-.593196E-02 mag= 2.0000
curvature: -3.04 expect dE=-0.297E-01 dE for cont linesearch -0.217E-06
trial: gam= 0.63055 g(F)= 0.978E-02 g(S)= 0.000E+00 ort = 0.907E-04 (trialstep = 0.385E+00)
search vector abs. value= 0.558E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111115549312E+03 0.42411E-03 -0.85431E-01 224 0.364E+00 0.189E-01
DAV: 2 -0.111118082144E+03 -0.25328E-02 -0.19740E-02 212 0.471E-01 0.109E-01
DAV: 3 -0.111118809748E+03 -0.72760E-03 -0.43986E-04 272 0.825E-02 0.674E-02
DAV: 4 -0.111118442698E+03 0.36705E-03 -0.22219E-04 224 0.644E-02 0.238E-02
DAV: 5 -0.111118951188E+03 -0.50849E-03 -0.56248E-05 256 0.317E-02 0.122E-02
DAV: 6 -0.111118969329E+03 -0.18141E-04 -0.11264E-05 180 0.140E-02 0.674E-03
DAV: 7 -0.111118996671E+03 -0.27342E-04 -0.18635E-06 216 0.573E-03 0.436E-03
DAV: 8 -0.111119024067E+03 -0.27396E-04 -0.15354E-06 168 0.516E-03 0.153E-03
DAV: 9 -0.111119042662E+03 -0.18594E-04 -0.59446E-07 232 0.327E-03 0.903E-04
DAV: 10 -0.111119053471E+03 -0.10809E-04 -0.31466E-07 184 0.246E-03 0.696E-04
DAV: 11 -0.111119068975E+03 -0.15504E-04 -0.30032E-07 196 0.199E-03 0.526E-04
DAV: 12 -0.111119075985E+03 -0.70101E-05 -0.19869E-07 216 0.139E-03
62 F= -.11111908E+03 E0= -.11112101E+03 d E =-.309734E-02 mag= 2.0000
trial-energy change: -0.003097 1 .order -0.003116 -0.003788 -0.002444
step: 1.0855(harm= 1.0855) dis= 0.02196 next Energy= -111.121318 (dE=-0.534E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111111958836E+03 0.71101E-02 -0.28252E+00 208 0.662E+00 0.346E-01
DAV: 2 -0.111119188778E+03 -0.72299E-02 -0.66069E-02 220 0.859E-01 0.199E-01
DAV: 3 -0.111120585688E+03 -0.13969E-02 -0.12919E-03 256 0.147E-01 0.123E-01
DAV: 4 -0.111119959169E+03 0.62652E-03 -0.77614E-04 240 0.118E-01 0.433E-02
DAV: 5 -0.111121004718E+03 -0.10455E-02 -0.18252E-04 236 0.572E-02 0.222E-02
DAV: 6 -0.111121069855E+03 -0.65137E-04 -0.41288E-05 224 0.249E-02 0.126E-02
DAV: 7 -0.111121121676E+03 -0.51822E-04 -0.32887E-06 224 0.888E-03 0.845E-03
DAV: 8 -0.111121201713E+03 -0.80036E-04 -0.59419E-06 160 0.102E-02 0.324E-03
DAV: 9 -0.111121235961E+03 -0.34248E-04 -0.19202E-06 240 0.605E-03 0.204E-03
DAV: 10 -0.111121260335E+03 -0.24374E-04 -0.10885E-06 184 0.476E-03 0.132E-03
DAV: 11 -0.111121296830E+03 -0.36495E-04 -0.94119E-07 196 0.366E-03 0.114E-03
DAV: 12 -0.111121318220E+03 -0.21390E-04 -0.80222E-07 204 0.284E-03 0.638E-04
DAV: 13 -0.111121330382E+03 -0.12162E-04 -0.42674E-07 208 0.192E-03 0.377E-04
DAV: 14 -0.111121340856E+03 -0.10474E-04 -0.30765E-07 200 0.132E-03 0.273E-04
DAV: 15 -0.111121347075E+03 -0.62189E-05 -0.17295E-07 208 0.965E-04
63 F= -.11112135E+03 E0= -.11112328E+03 d E =-.536843E-02 mag= 2.0000
curvature: -3.08 expect dE=-0.699E-01 dE for cont linesearch -0.665E-06
trial: gam= 2.34279 g(F)= 0.227E-01 g(S)= 0.000E+00 ort = 0.110E-03 (trialstep = 0.889E-01)
search vector abs. value= 0.329E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111121799226E+03 -0.45837E-03 -0.30436E-01 216 0.216E+00 0.108E-01
DAV: 2 -0.111122885754E+03 -0.10865E-02 -0.68760E-03 212 0.273E-01 0.604E-02
DAV: 3 -0.111123222848E+03 -0.33709E-03 -0.13495E-04 264 0.450E-02 0.373E-02
DAV: 4 -0.111122967595E+03 0.25525E-03 -0.58704E-05 256 0.339E-02 0.126E-02
DAV: 5 -0.111123247038E+03 -0.27944E-03 -0.17684E-05 256 0.162E-02 0.628E-03
DAV: 6 -0.111123274720E+03 -0.27682E-04 -0.10162E-06 184 0.384E-03 0.379E-03
DAV: 7 -0.111123309723E+03 -0.35003E-04 -0.98497E-07 184 0.339E-03 0.136E-03
DAV: 8 -0.111123331506E+03 -0.21783E-04 -0.32246E-07 216 0.202E-03 0.526E-04
DAV: 9 -0.111123349516E+03 -0.18010E-04 -0.14702E-07 192 0.128E-03 0.354E-04
DAV: 10 -0.111123360944E+03 -0.11428E-04 -0.10154E-07 216 0.981E-04 0.241E-04
DAV: 11 -0.111123368034E+03 -0.70899E-05 -0.62501E-08 208 0.691E-04
64 F= -.11112337E+03 E0= -.11112530E+03 d E =-.202096E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002021 1 .order -0.002022 -0.002042 -0.002001
step: 0.3557(harm= 4.4419) dis= 0.01956 next Energy= -111.172349 (dE=-0.510E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111120182193E+03 0.31788E-02 -0.27382E+00 216 0.649E+00 0.326E-01
DAV: 2 -0.111126989179E+03 -0.68070E-02 -0.62353E-02 212 0.822E-01 0.182E-01
DAV: 3 -0.111128192232E+03 -0.12031E-02 -0.12440E-03 256 0.138E-01 0.112E-01
DAV: 4 -0.111127430642E+03 0.76159E-03 -0.55165E-04 256 0.104E-01 0.380E-02
DAV: 5 -0.111128523546E+03 -0.10929E-02 -0.15606E-04 240 0.481E-02 0.188E-02
DAV: 6 -0.111128672809E+03 -0.14926E-03 -0.11653E-05 188 0.132E-02 0.112E-02
DAV: 7 -0.111128841244E+03 -0.16843E-03 -0.59977E-06 200 0.914E-03 0.496E-03
DAV: 8 -0.111128955716E+03 -0.11447E-03 -0.29206E-06 200 0.626E-03 0.170E-03
DAV: 9 -0.111129033251E+03 -0.77535E-04 -0.11980E-06 224 0.384E-03 0.113E-03
DAV: 10 -0.111129091076E+03 -0.57825E-04 -0.78520E-07 192 0.301E-03 0.757E-04
DAV: 11 -0.111129129412E+03 -0.38336E-04 -0.53918E-07 208 0.222E-03 0.550E-04
DAV: 12 -0.111129159726E+03 -0.30314E-04 -0.54906E-07 200 0.192E-03 0.360E-04
DAV: 13 -0.111129174277E+03 -0.14550E-04 -0.33545E-07 212 0.151E-03 0.239E-04
DAV: 14 -0.111129177085E+03 -0.28085E-05 -0.14000E-07 204 0.101E-03
65 F= -.11112918E+03 E0= -.11113111E+03 d E =-.783001E-02 mag= 2.0000
curvature: -3.78 expect dE=-0.864E-01 dE for cont linesearch -0.508E-02
ZBRENT: increasing intervall
opt : 0.8893 next Energy= -111.139609 (dE=-0.183E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111109548964E+03 0.19625E-01 -0.10941E+01 208 0.130E+01 0.659E-01
DAV: 2 -0.111133956315E+03 -0.24407E-01 -0.25610E-01 220 0.166E+00 0.369E-01
DAV: 3 -0.111136206177E+03 -0.22499E-02 -0.47115E-03 272 0.281E-01 0.227E-01
DAV: 4 -0.111134725574E+03 0.14806E-02 -0.24671E-03 256 0.214E-01 0.780E-02
DAV: 5 -0.111137324072E+03 -0.25985E-02 -0.62533E-04 240 0.967E-02 0.386E-02
DAV: 6 -0.111137872196E+03 -0.54812E-03 -0.75622E-05 252 0.314E-02 0.223E-02
DAV: 7 -0.111138236678E+03 -0.36448E-03 -0.94549E-06 200 0.138E-02 0.132E-02
DAV: 8 -0.111138654763E+03 -0.41808E-03 -0.14503E-05 184 0.138E-02 0.451E-03
DAV: 9 -0.111138814234E+03 -0.15947E-03 -0.36197E-06 232 0.777E-03 0.269E-03
DAV: 10 -0.111138959245E+03 -0.14501E-03 -0.23044E-06 172 0.607E-03 0.206E-03
DAV: 11 -0.111139087826E+03 -0.12858E-03 -0.16687E-06 208 0.454E-03 0.156E-03
DAV: 12 -0.111139173725E+03 -0.85898E-04 -0.14505E-06 200 0.405E-03 0.808E-04
DAV: 13 -0.111139238872E+03 -0.65148E-04 -0.15674E-06 208 0.345E-03 0.784E-04
DAV: 14 -0.111139263050E+03 -0.24178E-04 -0.69707E-07 212 0.235E-03 0.476E-04
DAV: 15 -0.111139269866E+03 -0.68157E-05 -0.34602E-07 196 0.160E-03
66 F= -.11113927E+03 E0= -.11114120E+03 d E =-.179228E-01 mag= 2.0000
curvature: -7.77 expect dE=-0.273E+00 dE for cont linesearch -0.666E-02
ZBRENT: increasing intervall
opt : 1.9564 next Energy= -111.152696 (dE=-0.313E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111039636182E+03 0.99627E-01 -0.43597E+01 208 0.260E+01 0.136E+00
DAV: 2 -0.111140319006E+03 -0.10068E+00 -0.11150E+00 220 0.348E+00 0.769E-01
DAV: 3 -0.111142090645E+03 -0.17716E-02 -0.22937E-02 272 0.639E-01 0.471E-01
DAV: 4 -0.111138686598E+03 0.34040E-02 -0.12950E-02 240 0.481E-01 0.168E-01
DAV: 5 -0.111144847382E+03 -0.61608E-02 -0.29592E-03 256 0.216E-01 0.851E-02
DAV: 6 -0.111146984759E+03 -0.21374E-02 -0.54837E-04 232 0.855E-02 0.446E-02
DAV: 7 -0.111147870978E+03 -0.88622E-03 -0.57873E-05 264 0.345E-02 0.297E-02
DAV: 8 -0.111149046423E+03 -0.11754E-02 -0.52227E-05 228 0.267E-02 0.126E-02
DAV: 9 -0.111149654373E+03 -0.60795E-03 -0.17042E-05 224 0.170E-02 0.545E-03
DAV: 10 -0.111150052609E+03 -0.39824E-03 -0.74011E-06 176 0.109E-02 0.416E-03
DAV: 11 -0.111150452942E+03 -0.40033E-03 -0.63592E-06 192 0.955E-03 0.296E-03
DAV: 12 -0.111150767165E+03 -0.31422E-03 -0.80075E-06 200 0.989E-03 0.152E-03
DAV: 13 -0.111150892511E+03 -0.12535E-03 -0.44034E-06 192 0.624E-03 0.150E-03
DAV: 14 -0.111150938699E+03 -0.46188E-04 -0.16759E-06 216 0.358E-03 0.957E-04
DAV: 15 -0.111150969875E+03 -0.31176E-04 -0.11277E-06 192 0.271E-03 0.509E-04
DAV: 16 -0.111150987806E+03 -0.17931E-04 -0.54386E-07 208 0.186E-03 0.389E-04
DAV: 17 -0.111151001219E+03 -0.13413E-04 -0.42728E-07 204 0.144E-03 0.271E-04
DAV: 18 -0.111151008519E+03 -0.73003E-05 -0.20312E-07 200 0.104E-03
67 F= -.11115101E+03 E0= -.11115294E+03 d E =-.296614E-01 mag= 2.0000
curvature: -15.66 expect dE=-0.164E+01 dE for cont linesearch -0.884E-03
trial: gam= 3.94804 g(F)= 0.105E+00 g(S)= 0.000E+00 ort = 0.431E-02 (trialstep = 0.289E-01)
search vector abs. value= 0.527E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111152149935E+03 -0.11487E-02 -0.53064E-01 224 0.287E+00 0.147E-01
DAV: 2 -0.111153830707E+03 -0.16808E-02 -0.12108E-02 212 0.363E-01 0.793E-02
DAV: 3 -0.111154204358E+03 -0.37365E-03 -0.24788E-04 264 0.612E-02 0.484E-02
DAV: 4 -0.111153839276E+03 0.36508E-03 -0.10243E-04 256 0.448E-02 0.176E-02
DAV: 5 -0.111154225273E+03 -0.38600E-03 -0.31541E-05 256 0.214E-02 0.825E-03
DAV: 6 -0.111154290128E+03 -0.64854E-04 -0.25833E-06 208 0.617E-03 0.492E-03
DAV: 7 -0.111154360486E+03 -0.70359E-04 -0.17276E-06 200 0.446E-03 0.222E-03
DAV: 8 -0.111154404170E+03 -0.43683E-04 -0.63655E-07 220 0.283E-03 0.976E-04
DAV: 9 -0.111154442599E+03 -0.38429E-04 -0.35168E-07 200 0.205E-03 0.539E-04
DAV: 10 -0.111154461998E+03 -0.19400E-04 -0.16941E-07 224 0.126E-03 0.382E-04
DAV: 11 -0.111154482923E+03 -0.20925E-04 -0.17178E-07 208 0.111E-03 0.255E-04
DAV: 12 -0.111154493884E+03 -0.10961E-04 -0.96756E-08 232 0.778E-04 0.189E-04
DAV: 13 -0.111154501724E+03 -0.78398E-05 -0.12001E-07 192 0.774E-04
68 F= -.11115450E+03 E0= -.11115643E+03 d E =-.349321E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003493 1 .order -0.003502 -0.003524 -0.003479
step: 0.1155(harm= 2.2741) dis= 0.02572 next Energy= -111.289727 (dE=-0.139E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111150388188E+03 0.41057E-02 -0.47731E+00 208 0.862E+00 0.444E-01
DAV: 2 -0.111161436824E+03 -0.11049E-01 -0.11013E-01 212 0.110E+00 0.239E-01
DAV: 3 -0.111162683494E+03 -0.12467E-02 -0.22994E-03 264 0.188E-01 0.145E-01
DAV: 4 -0.111161634103E+03 0.10494E-02 -0.94889E-04 248 0.136E-01 0.516E-02
DAV: 5 -0.111163167335E+03 -0.15332E-02 -0.28068E-04 240 0.632E-02 0.250E-02
DAV: 6 -0.111163525077E+03 -0.35774E-03 -0.22833E-05 208 0.187E-02 0.147E-02
DAV: 7 -0.111163858429E+03 -0.33335E-03 -0.89426E-06 200 0.113E-02 0.727E-03
DAV: 8 -0.111164080459E+03 -0.22203E-03 -0.45730E-06 200 0.802E-03 0.295E-03
DAV: 9 -0.111164256198E+03 -0.17574E-03 -0.23209E-06 192 0.549E-03 0.167E-03
DAV: 10 -0.111164353887E+03 -0.97689E-04 -0.11091E-06 208 0.348E-03 0.113E-03
DAV: 11 -0.111164456390E+03 -0.10250E-03 -0.12410E-06 184 0.329E-03 0.784E-04
DAV: 12 -0.111164492965E+03 -0.36575E-04 -0.53405E-07 232 0.201E-03 0.607E-04
DAV: 13 -0.111164539524E+03 -0.46559E-04 -0.86221E-07 192 0.218E-03 0.368E-04
DAV: 14 -0.111164559672E+03 -0.20148E-04 -0.39764E-07 220 0.157E-03 0.239E-04
DAV: 15 -0.111164561786E+03 -0.21144E-05 -0.14000E-07 216 0.952E-04
69 F= -.11116456E+03 E0= -.11116649E+03 d E =-.135533E-01 mag= 2.0000
curvature: -3.72 expect dE=-0.411E+00 dE for cont linesearch -0.881E-02
ZBRENT: increasing intervall
opt : 0.2889 next Energy= -111.182418 (dE=-0.314E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111132430566E+03 0.32129E-01 -0.19061E+01 208 0.173E+01 0.898E-01
DAV: 2 -0.111173954497E+03 -0.41524E-01 -0.45558E-01 212 0.223E+00 0.484E-01
DAV: 3 -0.111176074367E+03 -0.21199E-02 -0.99975E-03 272 0.399E-01 0.294E-01
DAV: 4 -0.111174015047E+03 0.20593E-02 -0.42121E-03 248 0.287E-01 0.103E-01
DAV: 5 -0.111177793960E+03 -0.37789E-02 -0.11916E-03 236 0.130E-01 0.527E-02
DAV: 6 -0.111178970946E+03 -0.11770E-02 -0.13652E-04 248 0.449E-02 0.299E-02
DAV: 7 -0.111179710065E+03 -0.73912E-03 -0.22052E-05 232 0.195E-02 0.176E-02
DAV: 8 -0.111180442869E+03 -0.73280E-03 -0.24024E-05 208 0.174E-02 0.655E-03
DAV: 9 -0.111180826598E+03 -0.38373E-03 -0.53976E-06 216 0.896E-03 0.353E-03
DAV: 10 -0.111181114857E+03 -0.28826E-03 -0.35316E-06 176 0.625E-03 0.247E-03
DAV: 11 -0.111181354655E+03 -0.23980E-03 -0.27337E-06 184 0.549E-03 0.175E-03
DAV: 12 -0.111181527070E+03 -0.17242E-03 -0.26320E-06 200 0.492E-03 0.111E-03
DAV: 13 -0.111181659153E+03 -0.13208E-03 -0.30651E-06 180 0.444E-03 0.913E-04
DAV: 14 -0.111181689484E+03 -0.30331E-04 -0.91892E-07 232 0.259E-03 0.632E-04
DAV: 15 -0.111181704042E+03 -0.14558E-04 -0.47749E-07 184 0.189E-03 0.405E-04
DAV: 16 -0.111181725341E+03 -0.21299E-04 -0.41009E-07 196 0.161E-03 0.308E-04
DAV: 17 -0.111181728805E+03 -0.34641E-05 -0.14465E-07 224 0.932E-04
70 F= -.11118173E+03 E0= -.11118366E+03 d E =-.307203E-01 mag= 2.0000
curvature: -7.54 expect dE=-0.101E+01 dE for cont linesearch -0.992E-02
ZBRENT: increasing intervall
opt : 0.6355 next Energy= -111.200731 (dE=-0.497E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110996108650E+03 0.18562E+00 -0.75767E+01 212 0.344E+01 0.186E+00
DAV: 2 -0.111179645782E+03 -0.18354E+00 -0.20727E+00 220 0.475E+00 0.102E+00
DAV: 3 -0.111179409002E+03 0.23678E-03 -0.48078E-02 280 0.909E-01 0.619E-01
DAV: 4 -0.111174272654E+03 0.51363E-02 -0.26211E-02 240 0.700E-01 0.229E-01
DAV: 5 -0.111182757673E+03 -0.84850E-02 -0.56619E-03 248 0.303E-01 0.124E-01
DAV: 6 -0.111186492040E+03 -0.37344E-02 -0.14920E-03 240 0.142E-01 0.615E-02
DAV: 7 -0.111187972330E+03 -0.14803E-02 -0.13692E-04 272 0.549E-02 0.407E-02
DAV: 8 -0.111190061211E+03 -0.20889E-02 -0.98056E-05 240 0.373E-02 0.186E-02
DAV: 9 -0.111191263585E+03 -0.12024E-02 -0.29124E-05 248 0.200E-02 0.797E-03
DAV: 10 -0.111191992031E+03 -0.72845E-03 -0.12493E-05 192 0.124E-02 0.525E-03
DAV: 11 -0.111192554878E+03 -0.56285E-03 -0.74769E-06 192 0.943E-03 0.420E-03
DAV: 12 -0.111193143548E+03 -0.58867E-03 -0.12886E-05 200 0.113E-02 0.245E-03
DAV: 13 -0.111193402840E+03 -0.25929E-03 -0.67217E-06 196 0.790E-03 0.179E-03
DAV: 14 -0.111193522347E+03 -0.11951E-03 -0.29115E-06 200 0.448E-03 0.148E-03
DAV: 15 -0.111193575058E+03 -0.52711E-04 -0.11085E-06 196 0.287E-03 0.996E-04
DAV: 16 -0.111193594107E+03 -0.19048E-04 -0.91104E-07 192 0.272E-03 0.534E-04
DAV: 17 -0.111193644853E+03 -0.50747E-04 -0.66829E-07 196 0.214E-03 0.490E-04
DAV: 18 -0.111193655426E+03 -0.10573E-04 -0.31280E-07 216 0.145E-03 0.358E-04
DAV: 19 -0.111193659821E+03 -0.43946E-05 -0.14753E-07 208 0.989E-04
71 F= -.11119366E+03 E0= -.11119559E+03 d E =-.426513E-01 mag= 2.0000
curvature: -14.44 expect dE=-0.353E+01 dE for cont linesearch -0.282E-02
trial: gam= 1.22997 g(F)= 0.244E+00 g(S)= 0.000E+00 ort =-0.321E-01 (trialstep = 0.973E-01)
search vector abs. value= 0.814E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111186096348E+03 0.75591E-02 -0.93655E+00 208 0.121E+01 0.626E-01
DAV: 2 -0.111206551972E+03 -0.20456E-01 -0.21565E-01 216 0.154E+00 0.330E-01
DAV: 3 -0.111208131290E+03 -0.15793E-02 -0.44135E-03 288 0.258E-01 0.202E-01
DAV: 4 -0.111206267276E+03 0.18640E-02 -0.20563E-03 256 0.204E-01 0.707E-02
DAV: 5 -0.111208806949E+03 -0.25397E-02 -0.59288E-04 236 0.915E-02 0.389E-02
DAV: 6 -0.111209464181E+03 -0.65723E-03 -0.92019E-05 248 0.396E-02 0.219E-02
DAV: 7 -0.111209980384E+03 -0.51620E-03 -0.15979E-05 216 0.158E-02 0.126E-02
DAV: 8 -0.111210486610E+03 -0.50623E-03 -0.13547E-05 208 0.129E-02 0.484E-03
DAV: 9 -0.111210789932E+03 -0.30332E-03 -0.40380E-06 216 0.691E-03 0.250E-03
DAV: 10 -0.111210989083E+03 -0.19915E-03 -0.16875E-06 192 0.390E-03 0.162E-03
DAV: 11 -0.111211189374E+03 -0.20029E-03 -0.22509E-06 208 0.391E-03 0.112E-03
DAV: 12 -0.111211269748E+03 -0.80374E-04 -0.91660E-07 208 0.245E-03 0.810E-04
DAV: 13 -0.111211385962E+03 -0.11621E-03 -0.21122E-06 188 0.337E-03 0.524E-04
DAV: 14 -0.111211413052E+03 -0.27090E-04 -0.58441E-07 228 0.192E-03 0.442E-04
DAV: 15 -0.111211420538E+03 -0.74861E-05 -0.23077E-07 216 0.121E-03
72 F= -.11121142E+03 E0= -.11121335E+03 d E =-.177607E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.017761 1 .order -0.017730 -0.019909 -0.015551
step: 0.3891(harm= 0.4444) dis= 0.10016 next Energy= -111.239143 (dE=-0.455E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111013798602E+03 0.19761E+00 -0.83658E+01 208 0.361E+01 0.195E+00
DAV: 2 -0.111217330944E+03 -0.20353E+00 -0.23010E+00 232 0.501E+00 0.107E+00
DAV: 3 -0.111215370680E+03 0.19603E-02 -0.43654E-02 280 0.901E-01 0.649E-01
DAV: 4 -0.111208589325E+03 0.67814E-02 -0.30318E-02 256 0.741E-01 0.250E-01
DAV: 5 -0.111217572674E+03 -0.89833E-02 -0.59532E-03 248 0.309E-01 0.135E-01
DAV: 6 -0.111221517368E+03 -0.39447E-02 -0.19034E-03 248 0.157E-01 0.638E-02
DAV: 7 -0.111223305078E+03 -0.17877E-02 -0.16308E-04 288 0.593E-02 0.420E-02
DAV: 8 -0.111225881866E+03 -0.25768E-02 -0.11611E-04 240 0.398E-02 0.197E-02
DAV: 9 -0.111227338870E+03 -0.14570E-02 -0.32509E-05 272 0.203E-02 0.829E-03
DAV: 10 -0.111228257851E+03 -0.91898E-03 -0.14077E-05 200 0.126E-02 0.534E-03
DAV: 11 -0.111228903644E+03 -0.64579E-03 -0.68410E-06 216 0.754E-03 0.449E-03
DAV: 12 -0.111229661291E+03 -0.75765E-03 -0.14381E-05 200 0.986E-03 0.255E-03
DAV: 13 -0.111229947441E+03 -0.28615E-03 -0.55898E-06 216 0.665E-03 0.172E-03
DAV: 14 -0.111230106300E+03 -0.15886E-03 -0.30433E-06 192 0.456E-03 0.141E-03
DAV: 15 -0.111230186285E+03 -0.79985E-04 -0.12548E-06 208 0.297E-03 0.102E-03
DAV: 16 -0.111230214658E+03 -0.28373E-04 -0.88464E-07 184 0.271E-03 0.557E-04
DAV: 17 -0.111230274500E+03 -0.59842E-04 -0.70530E-07 204 0.238E-03 0.464E-04
DAV: 18 -0.111230288526E+03 -0.14026E-04 -0.28220E-07 208 0.154E-03 0.379E-04
DAV: 19 -0.111230294284E+03 -0.57578E-05 -0.14144E-07 216 0.107E-03
73 F= -.11123029E+03 E0= -.11123223E+03 d E =-.366345E-01 mag= 2.0000
curvature: -8.61 expect dE=-0.342E+01 dE for cont linesearch -0.231E-02
trial: gam= 0.48360 g(F)= 0.397E+00 g(S)= 0.000E+00 ort =-0.467E-01 (trialstep = 0.156E+00)
search vector abs. value= 0.226E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111267030668E+03 -0.36742E-01 -0.68866E+00 208 0.104E+01 0.552E-01
DAV: 2 -0.111281535938E+03 -0.14505E-01 -0.15435E-01 228 0.134E+00 0.285E-01
DAV: 3 -0.111282307519E+03 -0.77158E-03 -0.31661E-03 264 0.224E-01 0.173E-01
DAV: 4 -0.111280786684E+03 0.15208E-02 -0.17877E-03 248 0.183E-01 0.707E-02
DAV: 5 -0.111282683736E+03 -0.18971E-02 -0.39933E-04 256 0.809E-02 0.363E-02
DAV: 6 -0.111283284117E+03 -0.60038E-03 -0.13549E-04 244 0.463E-02 0.186E-02
DAV: 7 -0.111283741912E+03 -0.45780E-03 -0.15887E-05 232 0.168E-02 0.108E-02
DAV: 8 -0.111284213859E+03 -0.47195E-03 -0.15436E-05 216 0.137E-02 0.447E-03
DAV: 9 -0.111284488218E+03 -0.27436E-03 -0.28647E-06 208 0.606E-03 0.213E-03
DAV: 10 -0.111284687475E+03 -0.19926E-03 -0.14263E-06 184 0.372E-03 0.144E-03
DAV: 11 -0.111284876124E+03 -0.18865E-03 -0.13649E-06 192 0.284E-03 0.109E-03
DAV: 12 -0.111285025468E+03 -0.14934E-03 -0.15196E-06 196 0.292E-03 0.600E-04
DAV: 13 -0.111285093008E+03 -0.67540E-04 -0.87617E-07 216 0.225E-03 0.473E-04
DAV: 14 -0.111285127424E+03 -0.34416E-04 -0.51801E-07 216 0.164E-03 0.384E-04
DAV: 15 -0.111285145115E+03 -0.17691E-04 -0.26743E-07 216 0.115E-03 0.213E-04
DAV: 16 -0.111285154675E+03 -0.95602E-05 -0.14283E-07 216 0.892E-04
74 F= -.11128515E+03 E0= -.11128709E+03 d E =-.548604E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.054860 1 .order -0.054881 -0.058243 -0.051519
step: 0.6225(harm= 1.3481) dis= 0.07766 next Energy= -111.482544 (dE=-0.252E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111260803732E+03 0.24341E-01 -0.61883E+01 208 0.313E+01 0.166E+00
DAV: 2 -0.111396263678E+03 -0.13546E+00 -0.15223E+00 236 0.417E+00 0.897E-01
DAV: 3 -0.111394981056E+03 0.12826E-02 -0.30360E-02 272 0.714E-01 0.539E-01
DAV: 4 -0.111389457921E+03 0.55231E-02 -0.19415E-02 248 0.584E-01 0.210E-01
DAV: 5 -0.111397196305E+03 -0.77384E-02 -0.39220E-03 272 0.249E-01 0.110E-01
DAV: 6 -0.111400230132E+03 -0.30338E-02 -0.12325E-03 240 0.136E-01 0.552E-02
DAV: 7 -0.111402034085E+03 -0.18040E-02 -0.11902E-04 296 0.503E-02 0.339E-02
DAV: 8 -0.111404162189E+03 -0.21281E-02 -0.10573E-04 240 0.376E-02 0.149E-02
DAV: 9 -0.111405303985E+03 -0.11418E-02 -0.18298E-05 240 0.158E-02 0.751E-03
DAV: 10 -0.111406152341E+03 -0.84836E-03 -0.13813E-05 192 0.119E-02 0.426E-03
DAV: 11 -0.111406702898E+03 -0.55056E-03 -0.45226E-06 208 0.612E-03 0.366E-03
DAV: 12 -0.111407421288E+03 -0.71839E-03 -0.96182E-06 192 0.705E-03 0.221E-03
DAV: 13 -0.111407714751E+03 -0.29346E-03 -0.40056E-06 232 0.514E-03 0.141E-03
DAV: 14 -0.111407902426E+03 -0.18767E-03 -0.27103E-06 196 0.423E-03 0.129E-03
DAV: 15 -0.111407996081E+03 -0.93655E-04 -0.13791E-06 216 0.274E-03 0.898E-04
DAV: 16 -0.111408046777E+03 -0.50696E-04 -0.87682E-07 220 0.246E-03 0.419E-04
DAV: 17 -0.111408084634E+03 -0.37857E-04 -0.63948E-07 204 0.186E-03 0.420E-04
DAV: 18 -0.111408102793E+03 -0.18158E-04 -0.20331E-07 240 0.110E-03 0.268E-04
DAV: 19 -0.111408113218E+03 -0.10425E-04 -0.15427E-07 208 0.101E-03 0.173E-04
DAV: 20 -0.111408125219E+03 -0.12000E-04 -0.85112E-08 224 0.707E-04 0.125E-04
DAV: 21 -0.111408128937E+03 -0.37189E-05 -0.40357E-08 224 0.496E-04
75 F= -.11140813E+03 E0= -.11141006E+03 d E =-.177835E+00 mag= 2.0000
curvature: -2.56 expect dE=-0.576E+00 dE for cont linesearch -0.426E-01
ZBRENT: increasing intervall
opt : 1.5563 next Energy= -111.460880 (dE=-0.231E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110736249346E+03 0.67188E+00 -0.24498E+02 208 0.622E+01 0.348E+00
DAV: 2 -0.111461958691E+03 -0.72571E+00 -0.81086E+00 236 0.950E+00 0.207E+00
DAV: 3 -0.111432711566E+03 0.29247E-01 -0.18592E-01 288 0.179E+00 0.126E+00
DAV: 4 -0.111417675864E+03 0.15036E-01 -0.16685E-01 248 0.161E+00 0.540E-01
DAV: 5 -0.111429721693E+03 -0.12046E-01 -0.22640E-02 264 0.612E-01 0.303E-01
DAV: 6 -0.111434602812E+03 -0.48811E-02 -0.12818E-02 240 0.414E-01 0.120E-01
DAV: 7 -0.111437429728E+03 -0.28269E-02 -0.99447E-04 288 0.145E-01 0.699E-02
DAV: 8 -0.111441037242E+03 -0.36075E-02 -0.58494E-04 224 0.889E-02 0.372E-02
DAV: 9 -0.111443016165E+03 -0.19789E-02 -0.68875E-05 272 0.340E-02 0.224E-02
DAV: 10 -0.111444613932E+03 -0.15978E-02 -0.73278E-05 256 0.322E-02 0.783E-03
DAV: 11 -0.111445487604E+03 -0.87367E-03 -0.91713E-06 216 0.123E-02 0.626E-03
DAV: 12 -0.111446513938E+03 -0.10263E-02 -0.16881E-05 208 0.119E-02 0.513E-03
DAV: 13 -0.111447284757E+03 -0.77082E-03 -0.12110E-05 216 0.926E-03 0.285E-03
DAV: 14 -0.111447729797E+03 -0.44504E-03 -0.86174E-06 216 0.766E-03 0.186E-03
DAV: 15 -0.111447944452E+03 -0.21466E-03 -0.40383E-06 216 0.490E-03 0.143E-03
DAV: 16 -0.111448050218E+03 -0.10577E-03 -0.20376E-06 208 0.383E-03 0.110E-03
DAV: 17 -0.111448137346E+03 -0.87129E-04 -0.17325E-06 208 0.303E-03 0.690E-04
DAV: 18 -0.111448165490E+03 -0.28143E-04 -0.60078E-07 240 0.206E-03 0.448E-04
DAV: 19 -0.111448191606E+03 -0.26116E-04 -0.33168E-07 208 0.152E-03 0.425E-04
DAV: 20 -0.111448217155E+03 -0.25549E-04 -0.23643E-07 216 0.121E-03 0.286E-04
DAV: 21 -0.111448220350E+03 -0.31954E-05 -0.73839E-08 232 0.761E-04
76 F= -.11144822E+03 E0= -.11145015E+03 d E =-.217926E+00 mag= 2.0000
curvature: -3.17 expect dE=-0.157E+01 dE for cont linesearch -0.213E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.1934 next Energy= -111.470579 (dE=-0.240E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111381743041E+03 0.66474E-01 -0.37571E+01 216 0.242E+01 0.130E+00
DAV: 2 -0.111460660851E+03 -0.78918E-01 -0.90486E-01 228 0.320E+00 0.690E-01
DAV: 3 -0.111462283217E+03 -0.16224E-02 -0.18802E-02 272 0.608E-01 0.429E-01
DAV: 4 -0.111460506103E+03 0.17771E-02 -0.15784E-02 256 0.540E-01 0.188E-01
DAV: 5 -0.111464708209E+03 -0.42021E-02 -0.27613E-03 248 0.228E-01 0.104E-01
DAV: 6 -0.111465506731E+03 -0.79852E-03 -0.16337E-03 248 0.159E-01 0.471E-02
DAV: 7 -0.111466046381E+03 -0.53965E-03 -0.16765E-04 272 0.598E-02 0.271E-02
DAV: 8 -0.111466650121E+03 -0.60374E-03 -0.72678E-05 232 0.335E-02 0.138E-02
DAV: 9 -0.111467055135E+03 -0.40501E-03 -0.11550E-05 200 0.148E-02 0.701E-03
DAV: 10 -0.111467317111E+03 -0.26198E-03 -0.10104E-05 176 0.123E-02 0.292E-03
DAV: 11 -0.111467500801E+03 -0.18369E-03 -0.21754E-06 192 0.561E-03 0.254E-03
DAV: 12 -0.111467814252E+03 -0.31345E-03 -0.49326E-06 168 0.645E-03 0.188E-03
DAV: 13 -0.111467956144E+03 -0.14189E-03 -0.25166E-06 176 0.497E-03 0.109E-03
DAV: 14 -0.111468046078E+03 -0.89934E-04 -0.18209E-06 192 0.425E-03 0.900E-04
DAV: 15 -0.111468109337E+03 -0.63259E-04 -0.11556E-06 208 0.297E-03 0.876E-04
DAV: 16 -0.111468135465E+03 -0.26128E-04 -0.48340E-07 224 0.199E-03 0.453E-04
DAV: 17 -0.111468157366E+03 -0.21901E-04 -0.34464E-07 200 0.161E-03 0.246E-04
DAV: 18 -0.111468175220E+03 -0.17854E-04 -0.20311E-07 216 0.114E-03 0.238E-04
DAV: 19 -0.111468181976E+03 -0.67563E-05 -0.83785E-08 224 0.681E-04
77 F= -.11146818E+03 E0= -.11147011E+03 d E =-.237888E+00 mag= 2.0000
curvature: -3.32 expect dE=-0.101E+01 dE for cont linesearch -0.124E-03
trial: gam= 0.43237 g(F)= 0.305E+00 g(S)= 0.000E+00 ort = 0.919E-02 (trialstep = 0.363E+00)
search vector abs. value= 0.735E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111507922369E+03 -0.39747E-01 -0.13698E+01 216 0.148E+01 0.922E-01
DAV: 2 -0.111537576444E+03 -0.29654E-01 -0.34084E-01 248 0.201E+00 0.452E-01
DAV: 3 -0.111538499170E+03 -0.92273E-03 -0.75854E-03 264 0.381E-01 0.274E-01
DAV: 4 -0.111537932581E+03 0.56659E-03 -0.37858E-03 240 0.277E-01 0.965E-02
DAV: 5 -0.111539462359E+03 -0.15298E-02 -0.94900E-04 264 0.126E-01 0.493E-02
DAV: 6 -0.111539786594E+03 -0.32423E-03 -0.19998E-04 256 0.600E-02 0.260E-02
DAV: 7 -0.111539843905E+03 -0.57311E-04 -0.20242E-05 208 0.222E-02 0.153E-02
DAV: 8 -0.111539910842E+03 -0.66937E-04 -0.18788E-05 200 0.172E-02 0.645E-03
DAV: 9 -0.111539974466E+03 -0.63624E-04 -0.36596E-06 208 0.794E-03 0.291E-03
DAV: 10 -0.111540024984E+03 -0.50518E-04 -0.20715E-06 192 0.556E-03 0.175E-03
DAV: 11 -0.111540079776E+03 -0.54792E-04 -0.15498E-06 216 0.411E-03 0.153E-03
DAV: 12 -0.111540103420E+03 -0.23645E-04 -0.83602E-07 224 0.309E-03 0.916E-04
DAV: 13 -0.111540132413E+03 -0.28993E-04 -0.14137E-06 188 0.371E-03 0.106E-03
DAV: 14 -0.111540148993E+03 -0.16580E-04 -0.56790E-07 232 0.210E-03 0.830E-04
DAV: 15 -0.111540154655E+03 -0.56626E-05 -0.33209E-07 216 0.166E-03
78 F= -.11154015E+03 E0= -.11154209E+03 d E =-.719727E-01 mag= 2.0000
trial-energy change: -0.071973 1 .order -0.071587 -0.112228 -0.030945
step: 0.4963(harm= 0.5014) dis= 0.03296 next Energy= -111.545843 (dE=-0.777E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111540746161E+03 -0.59717E-03 -0.18416E+00 208 0.543E+00 0.340E-01
DAV: 2 -0.111545257005E+03 -0.45108E-02 -0.45536E-02 236 0.735E-01 0.165E-01
DAV: 3 -0.111545782494E+03 -0.52549E-03 -0.10652E-03 264 0.142E-01 0.993E-02
DAV: 4 -0.111545567740E+03 0.21475E-03 -0.60890E-04 240 0.112E-01 0.368E-02
DAV: 5 -0.111546049017E+03 -0.48128E-03 -0.13724E-04 244 0.495E-02 0.201E-02
DAV: 6 -0.111546080303E+03 -0.31286E-04 -0.42724E-05 264 0.278E-02 0.102E-02
DAV: 7 -0.111546100667E+03 -0.20364E-04 -0.41528E-06 208 0.951E-03 0.602E-03
DAV: 8 -0.111546116686E+03 -0.16019E-04 -0.33643E-06 208 0.749E-03 0.245E-03
DAV: 9 -0.111546133394E+03 -0.16708E-04 -0.70297E-07 224 0.338E-03 0.115E-03
DAV: 10 -0.111546145931E+03 -0.12537E-04 -0.32393E-07 204 0.213E-03 0.643E-04
DAV: 11 -0.111546161794E+03 -0.15863E-04 -0.31013E-07 224 0.172E-03 0.652E-04
DAV: 12 -0.111546166711E+03 -0.49168E-05 -0.11998E-07 240 0.113E-03
79 F= -.11154617E+03 E0= -.11154810E+03 d E =-.779847E-01 mag= 2.0000
curvature: -0.60 expect dE=-0.175E+00 dE for cont linesearch -0.657E-05
trial: gam= 0.98394 g(F)= 0.293E+00 g(S)= 0.000E+00 ort = 0.285E-02 (trialstep = 0.283E+00)
search vector abs. value= 0.101E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111582689631E+03 -0.36528E-01 -0.11322E+01 208 0.135E+01 0.897E-01
DAV: 2 -0.111605878170E+03 -0.23189E-01 -0.27890E-01 212 0.183E+00 0.411E-01
DAV: 3 -0.111605777214E+03 0.10096E-03 -0.84362E-03 268 0.387E-01 0.239E-01
DAV: 4 -0.111605377722E+03 0.39949E-03 -0.46655E-03 248 0.304E-01 0.100E-01
DAV: 5 -0.111606858740E+03 -0.14810E-02 -0.86843E-04 232 0.127E-01 0.603E-02
DAV: 6 -0.111607304029E+03 -0.44529E-03 -0.39124E-04 240 0.842E-02 0.282E-02
DAV: 7 -0.111607628896E+03 -0.32487E-03 -0.51789E-05 232 0.309E-02 0.152E-02
DAV: 8 -0.111607907919E+03 -0.27902E-03 -0.24631E-05 208 0.207E-02 0.701E-03
DAV: 9 -0.111608120059E+03 -0.21214E-03 -0.46293E-06 176 0.797E-03 0.394E-03
DAV: 10 -0.111608325258E+03 -0.20520E-03 -0.31605E-06 168 0.568E-03 0.187E-03
DAV: 11 -0.111608465979E+03 -0.14072E-03 -0.21868E-06 192 0.443E-03 0.160E-03
DAV: 12 -0.111608581104E+03 -0.11513E-03 -0.17765E-06 176 0.346E-03 0.121E-03
DAV: 13 -0.111608676244E+03 -0.95140E-04 -0.22261E-06 216 0.379E-03 0.584E-04
DAV: 14 -0.111608708447E+03 -0.32204E-04 -0.85247E-07 224 0.233E-03 0.569E-04
DAV: 15 -0.111608724524E+03 -0.16077E-04 -0.50853E-07 208 0.154E-03 0.352E-04
DAV: 16 -0.111608737040E+03 -0.12515E-04 -0.38615E-07 224 0.142E-03 0.221E-04
DAV: 17 -0.111608743737E+03 -0.66973E-05 -0.20882E-07 200 0.956E-04
80 F= -.11160874E+03 E0= -.11161068E+03 d E =-.625770E-01 mag= 2.0000
trial-energy change: -0.062577 1 .order -0.061967 -0.083951 -0.039983
step: 0.5078(harm= 0.5412) dis= 0.04083 next Energy= -111.624868 (dE=-0.787E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111609107740E+03 -0.37070E-03 -0.71084E+00 208 0.107E+01 0.717E-01
DAV: 2 -0.111623735459E+03 -0.14628E-01 -0.17531E-01 236 0.145E+00 0.327E-01
DAV: 3 -0.111623826889E+03 -0.91430E-04 -0.47571E-03 264 0.302E-01 0.190E-01
DAV: 4 -0.111623666647E+03 0.16024E-03 -0.31179E-03 256 0.243E-01 0.812E-02
DAV: 5 -0.111624768654E+03 -0.11020E-02 -0.52269E-04 248 0.101E-01 0.479E-02
DAV: 6 -0.111625019998E+03 -0.25134E-03 -0.27912E-04 224 0.707E-02 0.226E-02
DAV: 7 -0.111625197802E+03 -0.17780E-03 -0.31761E-05 224 0.267E-02 0.128E-02
DAV: 8 -0.111625353897E+03 -0.15610E-03 -0.27883E-05 208 0.211E-02 0.646E-03
DAV: 9 -0.111625472222E+03 -0.11833E-03 -0.31855E-06 192 0.729E-03 0.404E-03
DAV: 10 -0.111625595312E+03 -0.12309E-03 -0.30564E-06 176 0.650E-03 0.149E-03
DAV: 11 -0.111625676085E+03 -0.80773E-04 -0.12720E-06 184 0.368E-03 0.146E-03
DAV: 12 -0.111625743568E+03 -0.67484E-04 -0.87458E-07 200 0.254E-03 0.111E-03
DAV: 13 -0.111625818371E+03 -0.74802E-04 -0.16404E-06 208 0.343E-03 0.503E-04
DAV: 14 -0.111625841714E+03 -0.23344E-04 -0.58512E-07 224 0.203E-03 0.680E-04
DAV: 15 -0.111625853320E+03 -0.11606E-04 -0.36708E-07 216 0.137E-03 0.392E-04
DAV: 16 -0.111625863608E+03 -0.10288E-04 -0.35300E-07 224 0.143E-03 0.223E-04
DAV: 17 -0.111625866474E+03 -0.28658E-05 -0.11995E-07 216 0.818E-04
81 F= -.11162587E+03 E0= -.11162780E+03 d E =-.796998E-01 mag= 2.0000
curvature: -0.91 expect dE=-0.159E+00 dE for cont linesearch -0.922E-04
trial: gam= 0.57767 g(F)= 0.176E+00 g(S)= 0.000E+00 ort = 0.101E-01 (trialstep = 0.328E+00)
search vector abs. value= 0.524E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111661933453E+03 -0.36070E-01 -0.62150E+00 208 0.995E+00 0.556E-01
DAV: 2 -0.111673169921E+03 -0.11236E-01 -0.13547E-01 232 0.129E+00 0.303E-01
DAV: 3 -0.111673561663E+03 -0.39174E-03 -0.39207E-03 256 0.265E-01 0.186E-01
DAV: 4 -0.111673352143E+03 0.20952E-03 -0.27706E-03 248 0.242E-01 0.814E-02
DAV: 5 -0.111674428338E+03 -0.10762E-02 -0.52298E-04 264 0.979E-02 0.513E-02
DAV: 6 -0.111674524701E+03 -0.96363E-04 -0.32598E-04 224 0.765E-02 0.206E-02
DAV: 7 -0.111674730528E+03 -0.20583E-03 -0.42826E-05 232 0.238E-02 0.120E-02
DAV: 8 -0.111674869137E+03 -0.13861E-03 -0.72490E-06 176 0.104E-02 0.591E-03
DAV: 9 -0.111675029491E+03 -0.16035E-03 -0.50802E-06 176 0.825E-03 0.211E-03
DAV: 10 -0.111675114901E+03 -0.85410E-04 -0.19817E-06 184 0.532E-03 0.161E-03
DAV: 11 -0.111675208824E+03 -0.93923E-04 -0.19386E-06 188 0.496E-03 0.115E-03
DAV: 12 -0.111675278503E+03 -0.69680E-04 -0.19158E-06 200 0.458E-03 0.730E-04
DAV: 13 -0.111675317226E+03 -0.38722E-04 -0.13391E-06 200 0.329E-03 0.783E-04
DAV: 14 -0.111675336795E+03 -0.19569E-04 -0.83760E-07 216 0.228E-03 0.453E-04
DAV: 15 -0.111675346144E+03 -0.93486E-05 -0.38037E-07 224 0.159E-03
82 F= -.11167535E+03 E0= -.11167728E+03 d E =-.494797E-01 mag= 2.0000
trial-energy change: -0.049480 1 .order -0.049555 -0.059608 -0.039502
step: 0.9734(harm= 0.9734) dis= 0.06613 next Energy= -111.714224 (dE=-0.884E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111665901230E+03 0.94356E-02 -0.24048E+01 208 0.195E+01 0.108E+00
DAV: 2 -0.111709255437E+03 -0.43354E-01 -0.52508E-01 220 0.253E+00 0.594E-01
DAV: 3 -0.111708917899E+03 0.33754E-03 -0.12725E-02 272 0.491E-01 0.363E-01
DAV: 4 -0.111708279402E+03 0.63850E-03 -0.88762E-03 256 0.429E-01 0.150E-01
DAV: 5 -0.111710916719E+03 -0.26373E-02 -0.18002E-03 272 0.181E-01 0.874E-02
DAV: 6 -0.111711272370E+03 -0.35565E-03 -0.94429E-04 232 0.130E-01 0.383E-02
DAV: 7 -0.111711693572E+03 -0.42120E-03 -0.11456E-04 232 0.405E-02 0.225E-02
DAV: 8 -0.111712044624E+03 -0.35105E-03 -0.33959E-05 224 0.220E-02 0.961E-03
DAV: 9 -0.111712366456E+03 -0.32183E-03 -0.84901E-06 176 0.123E-02 0.403E-03
DAV: 10 -0.111712562917E+03 -0.19646E-03 -0.50625E-06 200 0.849E-03 0.295E-03
DAV: 11 -0.111712762568E+03 -0.19965E-03 -0.38412E-06 184 0.797E-03 0.195E-03
DAV: 12 -0.111712947735E+03 -0.18517E-03 -0.76470E-06 204 0.887E-03 0.138E-03
DAV: 13 -0.111713013471E+03 -0.65737E-04 -0.24452E-06 216 0.512E-03 0.111E-03
DAV: 14 -0.111713054118E+03 -0.40646E-04 -0.13601E-06 192 0.325E-03 0.544E-04
DAV: 15 -0.111713081099E+03 -0.26981E-04 -0.80764E-07 224 0.218E-03 0.465E-04
DAV: 16 -0.111713093624E+03 -0.12525E-04 -0.37568E-07 208 0.149E-03 0.296E-04
DAV: 17 -0.111713104979E+03 -0.11354E-04 -0.27165E-07 216 0.117E-03 0.176E-04
DAV: 18 -0.111713111648E+03 -0.66692E-05 -0.12325E-07 208 0.827E-04
83 F= -.11171311E+03 E0= -.11171504E+03 d E =-.872452E-01 mag= 2.0000
curvature: -1.41 expect dE=-0.297E+00 dE for cont linesearch -0.309E-04
trial: gam= 1.24864 g(F)= 0.211E+00 g(S)= 0.000E+00 ort =-0.339E-02 (trialstep = 0.235E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741609860E+03 -0.28505E-01 -0.54893E+00 208 0.927E+00 0.517E-01
DAV: 2 -0.111750638779E+03 -0.90289E-02 -0.10848E-01 228 0.114E+00 0.297E-01
DAV: 3 -0.111750940249E+03 -0.30147E-03 -0.28680E-03 272 0.218E-01 0.180E-01
DAV: 4 -0.111750486375E+03 0.45387E-03 -0.21006E-03 256 0.213E-01 0.652E-02
DAV: 5 -0.111751505649E+03 -0.10193E-02 -0.50739E-04 264 0.872E-02 0.406E-02
DAV: 6 -0.111751586208E+03 -0.80559E-04 -0.13290E-04 236 0.480E-02 0.202E-02
DAV: 7 -0.111751699478E+03 -0.11327E-03 -0.25593E-05 240 0.199E-02 0.106E-02
DAV: 8 -0.111751819684E+03 -0.12021E-03 -0.67679E-06 192 0.115E-02 0.482E-03
DAV: 9 -0.111751909965E+03 -0.90281E-04 -0.33432E-06 208 0.723E-03 0.266E-03
DAV: 10 -0.111751957341E+03 -0.47376E-04 -0.13824E-06 188 0.472E-03 0.147E-03
DAV: 11 -0.111752031945E+03 -0.74604E-04 -0.20516E-06 192 0.456E-03 0.109E-03
DAV: 12 -0.111752057175E+03 -0.25230E-04 -0.64997E-07 224 0.258E-03 0.976E-04
DAV: 13 -0.111752092843E+03 -0.35668E-04 -0.12774E-06 196 0.352E-03 0.542E-04
DAV: 14 -0.111752109860E+03 -0.17017E-04 -0.67217E-07 224 0.218E-03 0.524E-04
DAV: 15 -0.111752112535E+03 -0.26750E-05 -0.25278E-07 232 0.150E-03
84 F= -.11175211E+03 E0= -.11175405E+03 d E =-.390009E-01 mag= 2.0000
trial-energy change: -0.039001 1 .order -0.039170 -0.048604 -0.029736
step: 0.6732(harm= 0.6057) dis= 0.05516 next Energy= -111.778718 (dE=-0.656E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741179951E+03 0.10930E-01 -0.19066E+01 208 0.173E+01 0.963E-01
DAV: 2 -0.111771896521E+03 -0.30717E-01 -0.38138E-01 220 0.213E+00 0.551E-01
DAV: 3 -0.111771604947E+03 0.29157E-03 -0.81865E-03 280 0.380E-01 0.339E-01
DAV: 4 -0.111770710258E+03 0.89469E-03 -0.62392E-03 256 0.363E-01 0.122E-01
DAV: 5 -0.111773005985E+03 -0.22957E-02 -0.16034E-03 256 0.152E-01 0.685E-02
DAV: 6 -0.111773222191E+03 -0.21621E-03 -0.32540E-04 240 0.773E-02 0.361E-02
DAV: 7 -0.111773443059E+03 -0.22087E-03 -0.77921E-05 240 0.347E-02 0.182E-02
DAV: 8 -0.111773676555E+03 -0.23350E-03 -0.16386E-05 192 0.196E-02 0.830E-03
DAV: 9 -0.111773866519E+03 -0.18996E-03 -0.90480E-06 192 0.125E-02 0.414E-03
DAV: 10 -0.111773956284E+03 -0.89765E-04 -0.28644E-06 192 0.671E-03 0.276E-03
DAV: 11 -0.111774120371E+03 -0.16409E-03 -0.63318E-06 180 0.814E-03 0.192E-03
DAV: 12 -0.111774165111E+03 -0.44740E-04 -0.19572E-06 224 0.472E-03 0.170E-03
DAV: 13 -0.111774229079E+03 -0.63969E-04 -0.32245E-06 172 0.676E-03 0.103E-03
DAV: 14 -0.111774263040E+03 -0.33961E-04 -0.20503E-06 208 0.401E-03 0.105E-03
DAV: 15 -0.111774269594E+03 -0.65543E-05 -0.66811E-07 240 0.275E-03
85 F= -.11177427E+03 E0= -.11177620E+03 d E =-.611579E-01 mag= 2.0000
curvature: -1.45 expect dE=-0.137E+00 dE for cont linesearch -0.833E-03
ZBRENT: interpolating
opt : 0.6027 next Energy= -111.775124 (dE=-0.620E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111773780822E+03 0.48222E-03 -0.49369E-01 216 0.277E+00 0.155E-01
DAV: 2 -0.111774865284E+03 -0.10845E-02 -0.10062E-02 240 0.346E-01 0.900E-02
DAV: 3 -0.111775044099E+03 -0.17881E-03 -0.22925E-04 248 0.678E-02 0.546E-02
DAV: 4 -0.111774910577E+03 0.13352E-03 -0.24421E-04 244 0.697E-02 0.223E-02
DAV: 5 -0.111775111267E+03 -0.20069E-03 -0.49787E-05 280 0.280E-02 0.135E-02
DAV: 6 -0.111775116588E+03 -0.53209E-05 -0.17432E-05 208 0.179E-02
86 F= -.11177512E+03 E0= -.11177705E+03 d E =-.620049E-01 mag= 2.0000
curvature: -1.48 expect dE=-0.117E+00 dE for cont linesearch -0.640E-08
trial: gam= 0.26887 g(F)= 0.787E-01 g(S)= 0.000E+00 ort = 0.664E-04 (trialstep = 0.309E+00)
search vector abs. value= 0.152E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111790658398E+03 -0.15547E-01 -0.12779E+00 220 0.449E+00 0.304E-01
DAV: 2 -0.111793337482E+03 -0.26791E-02 -0.32378E-02 228 0.638E-01 0.170E-01
DAV: 3 -0.111793399072E+03 -0.61590E-04 -0.10265E-03 264 0.134E-01 0.990E-02
DAV: 4 -0.111793280328E+03 0.11874E-03 -0.63283E-04 240 0.109E-01 0.338E-02
DAV: 5 -0.111793529454E+03 -0.24913E-03 -0.13210E-04 272 0.481E-02 0.189E-02
DAV: 6 -0.111793547303E+03 -0.17849E-04 -0.27855E-05 216 0.213E-02 0.939E-03
DAV: 7 -0.111793555349E+03 -0.80462E-05 -0.36500E-06 208 0.854E-03
87 F= -.11179356E+03 E0= -.11179549E+03 d E =-.184388E-01 mag= 2.0000
trial-energy change: -0.018439 1 .order -0.018505 -0.024286 -0.012724
step: 0.6759(harm= 0.6483) dis= 0.01318 next Energy= -111.801014 (dE=-0.259E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111796478404E+03 -0.29311E-02 -0.18099E+00 208 0.534E+00 0.366E-01
DAV: 2 -0.111800182525E+03 -0.37041E-02 -0.46258E-02 248 0.760E-01 0.203E-01
DAV: 3 -0.111800160834E+03 0.21692E-04 -0.13897E-03 244 0.158E-01 0.118E-01
DAV: 4 -0.111800003521E+03 0.15731E-03 -0.92114E-04 236 0.131E-01 0.401E-02
DAV: 5 -0.111800328875E+03 -0.32535E-03 -0.18654E-04 232 0.575E-02 0.229E-02
DAV: 6 -0.111800363198E+03 -0.34323E-04 -0.45544E-05 224 0.268E-02 0.114E-02
DAV: 7 -0.111800382735E+03 -0.19537E-04 -0.47696E-06 200 0.102E-02 0.680E-03
DAV: 8 -0.111800405697E+03 -0.22962E-04 -0.56690E-06 184 0.987E-03 0.300E-03
DAV: 9 -0.111800428118E+03 -0.22421E-04 -0.13994E-06 216 0.575E-03 0.206E-03
DAV: 10 -0.111800445728E+03 -0.17610E-04 -0.14750E-06 168 0.652E-03 0.126E-03
DAV: 11 -0.111800471302E+03 -0.25575E-04 -0.16417E-06 208 0.545E-03 0.139E-03
DAV: 12 -0.111800482381E+03 -0.11079E-04 -0.69040E-07 216 0.324E-03 0.804E-04
DAV: 13 -0.111800493062E+03 -0.10680E-04 -0.88331E-07 188 0.298E-03 0.637E-04
DAV: 14 -0.111800500358E+03 -0.72964E-05 -0.36090E-07 224 0.193E-03
88 F= -.11180050E+03 E0= -.11180243E+03 d E =-.253838E-01 mag= 2.0000
curvature: -0.62 expect dE=-0.412E-01 dE for cont linesearch -0.439E-04
trial: gam= 0.87800 g(F)= 0.661E-01 g(S)= 0.000E+00 ort =-0.328E-02 (trialstep = 0.328E+00)
search vector abs. value= 0.178E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111816754018E+03 -0.16261E-01 -0.11221E+00 208 0.414E+00 0.265E-01
DAV: 2 -0.111818610960E+03 -0.18569E-02 -0.20054E-02 232 0.499E-01 0.161E-01
DAV: 3 -0.111818665350E+03 -0.54391E-04 -0.70419E-04 264 0.108E-01 0.886E-02
DAV: 4 -0.111818509873E+03 0.15548E-03 -0.42720E-04 256 0.835E-02 0.282E-02
DAV: 5 -0.111818836656E+03 -0.32678E-03 -0.83832E-05 256 0.354E-02 0.142E-02
DAV: 6 -0.111818855696E+03 -0.19039E-04 -0.12858E-05 208 0.147E-02 0.651E-03
DAV: 7 -0.111818887209E+03 -0.31513E-04 -0.41915E-06 208 0.835E-03 0.291E-03
DAV: 8 -0.111818905628E+03 -0.18419E-04 -0.12487E-06 216 0.444E-03 0.150E-03
DAV: 9 -0.111818924947E+03 -0.19320E-04 -0.45673E-07 224 0.275E-03 0.789E-04
DAV: 10 -0.111818937806E+03 -0.12859E-04 -0.23196E-07 216 0.182E-03 0.437E-04
DAV: 11 -0.111818948971E+03 -0.11164E-04 -0.12640E-07 216 0.111E-03 0.286E-04
DAV: 12 -0.111818955814E+03 -0.68432E-05 -0.78121E-08 224 0.810E-04
89 F= -.11181896E+03 E0= -.11182089E+03 d E =-.184555E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.018455 1 .order -0.018494 -0.020702 -0.016287
step: 1.3100(harm= 1.5356) dis= 0.03406 next Energy= -111.849035 (dE=-0.485E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111833629946E+03 -0.14681E-01 -0.10084E+01 208 0.124E+01 0.811E-01
DAV: 2 -0.111847306846E+03 -0.13677E-01 -0.18182E-01 220 0.150E+00 0.484E-01
DAV: 3 -0.111846509140E+03 0.79771E-03 -0.57577E-03 264 0.318E-01 0.272E-01
DAV: 4 -0.111846124166E+03 0.38497E-03 -0.39045E-03 252 0.253E-01 0.875E-02
DAV: 5 -0.111847580373E+03 -0.14562E-02 -0.75569E-04 248 0.106E-01 0.425E-02
DAV: 6 -0.111847697357E+03 -0.11698E-03 -0.12711E-04 248 0.436E-02 0.199E-02
DAV: 7 -0.111847840623E+03 -0.14327E-03 -0.23346E-05 212 0.205E-02 0.906E-03
DAV: 8 -0.111847925930E+03 -0.85307E-04 -0.69454E-06 200 0.110E-02 0.393E-03
DAV: 9 -0.111848008038E+03 -0.82108E-04 -0.21975E-06 224 0.632E-03 0.206E-03
DAV: 10 -0.111848068259E+03 -0.60220E-04 -0.12273E-06 196 0.449E-03 0.115E-03
DAV: 11 -0.111848117296E+03 -0.49038E-04 -0.74250E-07 224 0.292E-03 0.857E-04
DAV: 12 -0.111848159235E+03 -0.41939E-04 -0.63871E-07 208 0.254E-03 0.600E-04
DAV: 13 -0.111848202500E+03 -0.43264E-04 -0.80223E-07 216 0.256E-03 0.484E-04
DAV: 14 -0.111848221445E+03 -0.18945E-04 -0.42231E-07 232 0.211E-03 0.285E-04
DAV: 15 -0.111848233836E+03 -0.12392E-04 -0.30042E-07 216 0.153E-03 0.340E-04
DAV: 16 -0.111848239162E+03 -0.53258E-05 -0.11052E-07 224 0.981E-04
90 F= -.11184824E+03 E0= -.11185017E+03 d E =-.477388E-01 mag= 2.0000
curvature: -2.09 expect dE=-0.235E+00 dE for cont linesearch -0.118E-02
trial: gam= 1.42721 g(F)= 0.113E+00 g(S)= 0.000E+00 ort = 0.100E-01 (trialstep = 0.185E+00)
search vector abs. value= 0.504E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111866341394E+03 -0.18108E-01 -0.10456E+00 216 0.402E+00 0.272E-01
DAV: 2 -0.111868081734E+03 -0.17403E-02 -0.20371E-02 220 0.511E-01 0.159E-01
DAV: 3 -0.111868178329E+03 -0.96596E-04 -0.91352E-04 272 0.118E-01 0.916E-02
DAV: 4 -0.111868006911E+03 0.17142E-03 -0.37433E-04 244 0.864E-02 0.291E-02
DAV: 5 -0.111868278140E+03 -0.27123E-03 -0.85057E-05 264 0.359E-02 0.159E-02
DAV: 6 -0.111868341529E+03 -0.63389E-04 -0.12564E-05 192 0.163E-02 0.756E-03
DAV: 7 -0.111868340450E+03 0.10785E-05 -0.55436E-06 200 0.965E-03
91 F= -.11186834E+03 E0= -.11187027E+03 d E =-.201013E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.020101 1 .order -0.020170 -0.023490 -0.016850
step: 0.7404(harm= 0.6548) dis= 0.03625 next Energy= -111.895081 (dE=-0.468E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111875499481E+03 -0.71580E-02 -0.94136E+00 212 0.120E+01 0.830E-01
DAV: 2 -0.111888259718E+03 -0.12760E-01 -0.18542E-01 236 0.154E+00 0.482E-01
DAV: 3 -0.111887704480E+03 0.55524E-03 -0.72699E-03 252 0.338E-01 0.285E-01
DAV: 4 -0.111887087125E+03 0.61736E-03 -0.31148E-03 224 0.247E-01 0.932E-02
DAV: 5 -0.111888442403E+03 -0.13553E-02 -0.74018E-04 232 0.106E-01 0.466E-02
DAV: 6 -0.111888749636E+03 -0.30723E-03 -0.10250E-04 216 0.438E-02 0.218E-02
DAV: 7 -0.111888787130E+03 -0.37494E-04 -0.28930E-05 208 0.216E-02 0.108E-02
DAV: 8 -0.111888872084E+03 -0.84954E-04 -0.52989E-06 168 0.131E-02 0.560E-03
DAV: 9 -0.111888950497E+03 -0.78413E-04 -0.58096E-06 176 0.111E-02 0.288E-03
DAV: 10 -0.111888998477E+03 -0.47980E-04 -0.22708E-06 184 0.662E-03 0.209E-03
DAV: 11 -0.111889075128E+03 -0.76650E-04 -0.30387E-06 176 0.719E-03 0.146E-03
DAV: 12 -0.111889120696E+03 -0.45568E-04 -0.19849E-06 216 0.533E-03 0.116E-03
DAV: 13 -0.111889166062E+03 -0.45366E-04 -0.23711E-06 200 0.597E-03 0.710E-04
DAV: 14 -0.111889184179E+03 -0.18117E-04 -0.10277E-06 232 0.319E-03 0.834E-04
DAV: 15 -0.111889192646E+03 -0.84672E-05 -0.37382E-07 208 0.194E-03
92 F= -.11188919E+03 E0= -.11189113E+03 d E =-.409535E-01 mag= 2.0000
curvature: -1.26 expect dE=-0.199E+00 dE for cont linesearch -0.622E-03
trial: gam= 1.83248 g(F)= 0.158E+00 g(S)= 0.000E+00 ort =-0.158E-01 (trialstep = 0.833E-01)
search vector abs. value= 0.179E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111897336204E+03 -0.81520E-02 -0.66943E-01 224 0.324E+00 0.214E-01
DAV: 2 -0.111898577201E+03 -0.12410E-02 -0.12658E-02 220 0.401E-01 0.127E-01
DAV: 3 -0.111898734533E+03 -0.15733E-03 -0.52018E-04 260 0.928E-02 0.707E-02
DAV: 4 -0.111898616251E+03 0.11828E-03 -0.26698E-04 248 0.714E-02 0.211E-02
DAV: 5 -0.111898856110E+03 -0.23986E-03 -0.50420E-05 256 0.293E-02 0.126E-02
DAV: 6 -0.111898890027E+03 -0.33917E-04 -0.17758E-05 216 0.171E-02 0.583E-03
DAV: 7 -0.111898901848E+03 -0.11821E-04 -0.21381E-06 224 0.606E-03 0.344E-03
DAV: 8 -0.111898913366E+03 -0.11518E-04 -0.11874E-06 192 0.486E-03 0.131E-03
DAV: 9 -0.111898926710E+03 -0.13343E-04 -0.35916E-07 232 0.243E-03 0.669E-04
DAV: 10 -0.111898931692E+03 -0.49821E-05 -0.11951E-07 216 0.139E-03
93 F= -.11189893E+03 E0= -.11190086E+03 d E =-.973905E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.009739 1 .order -0.009729 -0.010757 -0.008701
step: 0.3330(harm= 0.4356) dis= 0.02952 next Energy= -111.917337 (dE=-0.281E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111906075160E+03 -0.71485E-02 -0.60268E+00 212 0.972E+00 0.643E-01
DAV: 2 -0.111914387489E+03 -0.83123E-02 -0.11338E-01 216 0.120E+00 0.381E-01
DAV: 3 -0.111914527837E+03 -0.14035E-03 -0.46049E-03 256 0.274E-01 0.212E-01
DAV: 4 -0.111914240698E+03 0.28714E-03 -0.22323E-03 240 0.208E-01 0.610E-02
DAV: 5 -0.111915321396E+03 -0.10807E-02 -0.43878E-04 236 0.851E-02 0.365E-02
DAV: 6 -0.111915493280E+03 -0.17188E-03 -0.12897E-04 236 0.464E-02 0.173E-02
DAV: 7 -0.111915551719E+03 -0.58439E-04 -0.15463E-05 208 0.162E-02 0.990E-03
DAV: 8 -0.111915611205E+03 -0.59485E-04 -0.77104E-06 200 0.121E-02 0.384E-03
DAV: 9 -0.111915669486E+03 -0.58281E-04 -0.25400E-06 216 0.655E-03 0.178E-03
DAV: 10 -0.111915701905E+03 -0.32419E-04 -0.91361E-07 192 0.383E-03 0.114E-03
DAV: 11 -0.111915740370E+03 -0.38466E-04 -0.66256E-07 224 0.285E-03 0.772E-04
DAV: 12 -0.111915766908E+03 -0.26538E-04 -0.45283E-07 208 0.202E-03 0.562E-04
DAV: 13 -0.111915799600E+03 -0.32692E-04 -0.68065E-07 216 0.223E-03 0.481E-04
DAV: 14 -0.111915811043E+03 -0.11443E-04 -0.24369E-07 224 0.150E-03 0.292E-04
DAV: 15 -0.111915821307E+03 -0.10263E-04 -0.24096E-07 204 0.130E-03 0.238E-04
DAV: 16 -0.111915826829E+03 -0.55220E-05 -0.11050E-07 232 0.826E-04
94 F= -.11191583E+03 E0= -.11191776E+03 d E =-.266342E-01 mag= 2.0000
curvature: -2.76 expect dE=-0.399E+00 dE for cont linesearch -0.141E-02
ZBRENT: extrapolating
opt : 0.4348 next Energy= -111.917367 (dE=-0.282E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111915176684E+03 0.64462E-03 -0.10014E+00 216 0.396E+00 0.261E-01
DAV: 2 -0.111916898708E+03 -0.17220E-02 -0.18841E-02 220 0.490E-01 0.155E-01
DAV: 3 -0.111917087011E+03 -0.18830E-03 -0.76678E-04 264 0.112E-01 0.861E-02
DAV: 4 -0.111916936090E+03 0.15092E-03 -0.39014E-04 248 0.865E-02 0.253E-02
DAV: 5 -0.111917265722E+03 -0.32963E-03 -0.75640E-05 248 0.359E-02 0.152E-02
DAV: 6 -0.111917309816E+03 -0.44093E-04 -0.23953E-05 232 0.200E-02 0.705E-03
DAV: 7 -0.111917324626E+03 -0.14811E-04 -0.30096E-06 208 0.717E-03 0.411E-03
DAV: 8 -0.111917340593E+03 -0.15967E-04 -0.15966E-06 204 0.564E-03 0.157E-03
DAV: 9 -0.111917356700E+03 -0.16107E-04 -0.48903E-07 232 0.287E-03 0.770E-04
DAV: 10 -0.111917363706E+03 -0.70059E-05 -0.17130E-07 216 0.165E-03
95 F= -.11191736E+03 E0= -.11191930E+03 d E =-.281711E-01 mag= 2.0000
curvature: -3.01 expect dE=-0.541E+00 dE for cont linesearch -0.513E-06
trial: gam= 0.61159 g(F)= 0.180E+00 g(S)= 0.000E+00 ort = 0.553E-03 (trialstep = 0.154E+00)
search vector abs. value= 0.850E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111938274832E+03 -0.20918E-01 -0.10674E+00 212 0.414E+00 0.283E-01
DAV: 2 -0.111940297932E+03 -0.20231E-02 -0.22723E-02 224 0.544E-01 0.169E-01
DAV: 3 -0.111940511118E+03 -0.21319E-03 -0.82776E-04 256 0.118E-01 0.966E-02
DAV: 4 -0.111940360398E+03 0.15072E-03 -0.48390E-04 256 0.940E-02 0.293E-02
DAV: 5 -0.111940690205E+03 -0.32981E-03 -0.94743E-05 248 0.424E-02 0.170E-02
DAV: 6 -0.111940731538E+03 -0.41333E-04 -0.35350E-05 232 0.245E-02 0.820E-03
DAV: 7 -0.111940737373E+03 -0.58355E-05 -0.36175E-06 200 0.857E-03
96 F= -.11194074E+03 E0= -.11194267E+03 d E =-.233737E-01 mag= 2.0000
trial-energy change: -0.023374 1 .order -0.023422 -0.027648 -0.019196
step: 0.5516(harm= 0.5023) dis= 0.03875 next Energy= -111.964769 (dE=-0.474E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111949917789E+03 -0.91863E-02 -0.71668E+00 208 0.107E+01 0.736E-01
DAV: 2 -0.111961232463E+03 -0.11315E-01 -0.15345E-01 240 0.141E+00 0.436E-01
DAV: 3 -0.111961285965E+03 -0.53502E-04 -0.49660E-03 220 0.298E-01 0.249E-01
DAV: 4 -0.111960936426E+03 0.34954E-03 -0.31136E-03 240 0.235E-01 0.764E-02
DAV: 5 -0.111962090523E+03 -0.11541E-02 -0.58391E-04 240 0.107E-01 0.425E-02
DAV: 6 -0.111962255434E+03 -0.16491E-03 -0.23411E-04 232 0.612E-02 0.218E-02
DAV: 7 -0.111962287563E+03 -0.32129E-04 -0.21364E-05 224 0.227E-02 0.136E-02
DAV: 8 -0.111962342556E+03 -0.54994E-04 -0.26312E-05 212 0.209E-02 0.628E-03
DAV: 9 -0.111962399128E+03 -0.56572E-04 -0.33489E-06 224 0.964E-03 0.409E-03
DAV: 10 -0.111962432509E+03 -0.33381E-04 -0.32407E-06 192 0.895E-03 0.211E-03
DAV: 11 -0.111962480852E+03 -0.48342E-04 -0.16597E-06 196 0.603E-03 0.190E-03
DAV: 12 -0.111962536648E+03 -0.55796E-04 -0.24170E-06 204 0.643E-03 0.117E-03
DAV: 13 -0.111962564536E+03 -0.27888E-04 -0.16211E-06 216 0.419E-03 0.738E-04
DAV: 14 -0.111962585435E+03 -0.20899E-04 -0.69208E-07 208 0.249E-03 0.537E-04
DAV: 15 -0.111962600239E+03 -0.14804E-04 -0.55407E-07 200 0.166E-03 0.474E-04
DAV: 16 -0.111962609793E+03 -0.95539E-05 -0.24763E-07 224 0.124E-03
97 F= -.11196261E+03 E0= -.11196454E+03 d E =-.452461E-01 mag= 2.0000
curvature: -1.16 expect dE=-0.130E+00 dE for cont linesearch -0.285E-03
trial: gam= 0.78303 g(F)= 0.112E+00 g(S)= 0.000E+00 ort =-0.144E-01 (trialstep = 0.233E+00)
search vector abs. value= 0.611E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111977234131E+03 -0.14634E-01 -0.18486E+00 208 0.545E+00 0.346E-01
DAV: 2 -0.111980626510E+03 -0.33924E-02 -0.38145E-02 232 0.695E-01 0.207E-01
DAV: 3 -0.111980901690E+03 -0.27518E-03 -0.11037E-03 256 0.134E-01 0.119E-01
DAV: 4 -0.111980690121E+03 0.21157E-03 -0.60914E-04 264 0.106E-01 0.336E-02
DAV: 5 -0.111981188418E+03 -0.49830E-03 -0.12805E-04 240 0.464E-02 0.188E-02
DAV: 6 -0.111981241471E+03 -0.53053E-04 -0.23400E-05 232 0.214E-02 0.915E-03
DAV: 7 -0.111981246490E+03 -0.50186E-05 -0.55033E-06 200 0.944E-03
98 F= -.11198125E+03 E0= -.11198318E+03 d E =-.186367E-01 mag= 2.0000
trial-energy change: -0.018637 1 .order -0.018710 -0.023516 -0.013904
step: 0.6170(harm= 0.5704) dis= 0.03166 next Energy= -111.992364 (dE=-0.298E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111981703969E+03 -0.46250E-03 -0.50087E+00 212 0.898E+00 0.573E-01
DAV: 2 -0.111990132525E+03 -0.84286E-02 -0.10394E-01 240 0.115E+00 0.340E-01
DAV: 3 -0.111990437724E+03 -0.30520E-03 -0.29729E-03 228 0.221E-01 0.197E-01
DAV: 4 -0.111990144079E+03 0.29364E-03 -0.16334E-03 240 0.174E-01 0.551E-02
DAV: 5 -0.111991093706E+03 -0.94963E-03 -0.34222E-04 224 0.753E-02 0.308E-02
DAV: 6 -0.111991211348E+03 -0.11764E-03 -0.68049E-05 256 0.350E-02 0.150E-02
DAV: 7 -0.111991231534E+03 -0.20186E-04 -0.10371E-05 224 0.135E-02 0.789E-03
DAV: 8 -0.111991263485E+03 -0.31951E-04 -0.58639E-06 208 0.109E-02 0.334E-03
DAV: 9 -0.111991300502E+03 -0.37017E-04 -0.19208E-06 216 0.582E-03 0.194E-03
DAV: 10 -0.111991320754E+03 -0.20252E-04 -0.83371E-07 200 0.397E-03 0.129E-03
DAV: 11 -0.111991358287E+03 -0.37534E-04 -0.12519E-06 204 0.444E-03 0.970E-04
DAV: 12 -0.111991379781E+03 -0.21494E-04 -0.72452E-07 216 0.300E-03 0.764E-04
DAV: 13 -0.111991399142E+03 -0.19361E-04 -0.73099E-07 200 0.259E-03 0.425E-04
DAV: 14 -0.111991414545E+03 -0.15403E-04 -0.45497E-07 216 0.173E-03 0.396E-04
DAV: 15 -0.111991420366E+03 -0.58211E-05 -0.19360E-07 200 0.119E-03
99 F= -.11199142E+03 E0= -.11199335E+03 d E =-.288106E-01 mag= 2.0000
curvature: -1.69 expect dE=-0.271E+00 dE for cont linesearch -0.113E-03
trial: gam= 1.27492 g(F)= 0.160E+00 g(S)= 0.000E+00 ort =-0.639E-02 (trialstep = 0.167E+00)
search vector abs. value= 0.114E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112007654701E+03 -0.16240E-01 -0.17835E+00 208 0.534E+00 0.331E-01
DAV: 2 -0.112010969956E+03 -0.33153E-02 -0.35654E-02 232 0.666E-01 0.198E-01
DAV: 3 -0.112011211711E+03 -0.24176E-03 -0.12767E-03 264 0.138E-01 0.108E-01
DAV: 4 -0.112011074966E+03 0.13675E-03 -0.46899E-04 244 0.931E-02 0.286E-02
DAV: 5 -0.112011464802E+03 -0.38984E-03 -0.98738E-05 256 0.397E-02 0.168E-02
DAV: 6 -0.112011561849E+03 -0.97048E-04 -0.12420E-05 200 0.160E-02 0.876E-03
DAV: 7 -0.112011570859E+03 -0.90099E-05 -0.56477E-06 196 0.997E-03
100 F= -.11201157E+03 E0= -.11201350E+03 d E =-.201505E-01 mag= 2.0000
trial-energy change: -0.020150 1 .order -0.020217 -0.025267 -0.015168
step: 0.4467(harm= 0.4168) dis= 0.02907 next Energy= -112.024003 (dE=-0.326E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112012692977E+03 -0.11311E-02 -0.50402E+00 212 0.898E+00 0.558E-01
DAV: 2 -0.112021208692E+03 -0.85157E-02 -0.10104E-01 216 0.112E+00 0.333E-01
DAV: 3 -0.112021535984E+03 -0.32729E-03 -0.35760E-03 236 0.231E-01 0.181E-01
DAV: 4 -0.112021392753E+03 0.14323E-03 -0.13141E-03 232 0.155E-01 0.476E-02
DAV: 5 -0.112022164524E+03 -0.77177E-03 -0.28069E-04 228 0.678E-02 0.281E-02
DAV: 6 -0.112022371865E+03 -0.20734E-03 -0.38112E-05 224 0.267E-02 0.147E-02
DAV: 7 -0.112022409564E+03 -0.37699E-04 -0.10540E-05 192 0.143E-02 0.714E-03
DAV: 8 -0.112022485480E+03 -0.75917E-04 -0.40082E-06 216 0.843E-03 0.325E-03
DAV: 9 -0.112022533109E+03 -0.47629E-04 -0.16710E-06 224 0.537E-03 0.155E-03
DAV: 10 -0.112022565563E+03 -0.32454E-04 -0.78489E-07 216 0.298E-03 0.105E-03
DAV: 11 -0.112022599932E+03 -0.34369E-04 -0.59229E-07 216 0.227E-03 0.664E-04
DAV: 12 -0.112022623677E+03 -0.23745E-04 -0.43678E-07 224 0.172E-03 0.551E-04
DAV: 13 -0.112022642617E+03 -0.18940E-04 -0.38322E-07 208 0.162E-03 0.366E-04
DAV: 14 -0.112022661739E+03 -0.19122E-04 -0.46915E-07 216 0.163E-03 0.328E-04
DAV: 15 -0.112022667451E+03 -0.57122E-05 -0.19590E-07 224 0.113E-03
101 F= -.11202267E+03 E0= -.11202460E+03 d E =-.312471E-01 mag= 2.0000
curvature: -1.54 expect dE=-0.145E+00 dE for cont linesearch -0.238E-03
trial: gam= 0.66535 g(F)= 0.942E-01 g(S)= 0.000E+00 ort =-0.133E-01 (trialstep = 0.223E+00)
search vector abs. value= 0.580E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112032726926E+03 -0.10065E-01 -0.16707E+00 216 0.516E+00 0.321E-01
DAV: 2 -0.112036137467E+03 -0.34105E-02 -0.36347E-02 212 0.675E-01 0.187E-01
DAV: 3 -0.112036465882E+03 -0.32841E-03 -0.12722E-03 264 0.136E-01 0.106E-01
DAV: 4 -0.112036338395E+03 0.12749E-03 -0.47365E-04 232 0.955E-02 0.312E-02
DAV: 5 -0.112036697576E+03 -0.35918E-03 -0.93650E-05 252 0.425E-02 0.178E-02
DAV: 6 -0.112036796070E+03 -0.98494E-04 -0.24537E-05 240 0.208E-02 0.917E-03
DAV: 7 -0.112036805124E+03 -0.90540E-05 -0.32958E-06 208 0.817E-03
102 F= -.11203681E+03 E0= -.11203874E+03 d E =-.141377E-01 mag= 2.0000
trial-energy change: -0.014138 1 .order -0.014171 -0.019006 -0.009336
step: 0.4376(harm= 0.4376) dis= 0.02178 next Energy= -112.041346 (dE=-0.187E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112037371576E+03 -0.57551E-03 -0.15585E+00 216 0.498E+00 0.310E-01
DAV: 2 -0.112040600137E+03 -0.32286E-02 -0.34096E-02 240 0.652E-01 0.181E-01
DAV: 3 -0.112040918582E+03 -0.31845E-03 -0.10740E-03 220 0.128E-01 0.102E-01
DAV: 4 -0.112040794460E+03 0.12412E-03 -0.44040E-04 232 0.907E-02 0.308E-02
DAV: 5 -0.112041159801E+03 -0.36534E-03 -0.83416E-05 224 0.404E-02 0.171E-02
DAV: 6 -0.112041261483E+03 -0.10168E-03 -0.24181E-05 232 0.201E-02 0.897E-03
DAV: 7 -0.112041275253E+03 -0.13769E-04 -0.27515E-06 200 0.785E-03 0.517E-03
DAV: 8 -0.112041305217E+03 -0.29964E-04 -0.32043E-06 212 0.724E-03 0.230E-03
DAV: 9 -0.112041325174E+03 -0.19957E-04 -0.67248E-07 232 0.344E-03 0.125E-03
DAV: 10 -0.112041337485E+03 -0.12311E-04 -0.42738E-07 208 0.273E-03 0.698E-04
DAV: 11 -0.112041356172E+03 -0.18687E-04 -0.45531E-07 208 0.228E-03 0.781E-04
DAV: 12 -0.112041363394E+03 -0.72213E-05 -0.17795E-07 232 0.141E-03
103 F= -.11204136E+03 E0= -.11204330E+03 d E =-.186959E-01 mag= 2.0000
curvature: -1.49 expect dE=-0.494E-01 dE for cont linesearch -0.478E-06
trial: gam= 0.24895 g(F)= 0.332E-01 g(S)= 0.000E+00 ort =-0.432E-03 (trialstep = 0.266E+00)
search vector abs. value= 0.689E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112046999423E+03 -0.56433E-02 -0.39268E-01 216 0.254E+00 0.162E-01
DAV: 2 -0.112048008453E+03 -0.10090E-02 -0.97431E-03 232 0.351E-01 0.948E-02
DAV: 3 -0.112048129894E+03 -0.12144E-03 -0.28926E-04 264 0.764E-02 0.567E-02
DAV: 4 -0.112048048604E+03 0.81291E-04 -0.24366E-04 240 0.664E-02 0.204E-02
DAV: 5 -0.112048195175E+03 -0.14657E-03 -0.42040E-05 256 0.310E-02 0.116E-02
DAV: 6 -0.112048214436E+03 -0.19261E-04 -0.24373E-05 232 0.204E-02 0.614E-03
DAV: 7 -0.112048215709E+03 -0.12731E-05 -0.24912E-06 240 0.779E-03
104 F= -.11204822E+03 E0= -.11205015E+03 d E =-.685232E-02 mag= 2.0000
trial-energy change: -0.006852 1 .order -0.006871 -0.008796 -0.004946
step: 0.6068(harm= 0.6068) dis= 0.01123 next Energy= -112.051411 (dE=-0.100E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112049516222E+03 -0.13018E-02 -0.64798E-01 216 0.327E+00 0.209E-01
DAV: 2 -0.112051059729E+03 -0.15435E-02 -0.16050E-02 224 0.451E-01 0.121E-01
DAV: 3 -0.112051209980E+03 -0.15025E-03 -0.47268E-04 256 0.973E-02 0.722E-02
DAV: 4 -0.112051103279E+03 0.10670E-03 -0.39897E-04 224 0.855E-02 0.261E-02
DAV: 5 -0.112051307821E+03 -0.20454E-03 -0.70053E-05 232 0.397E-02 0.150E-02
DAV: 6 -0.112051332534E+03 -0.24713E-04 -0.41574E-05 224 0.261E-02 0.801E-03
DAV: 7 -0.112051335945E+03 -0.34102E-05 -0.36629E-06 224 0.976E-03
105 F= -.11205134E+03 E0= -.11205327E+03 d E =-.997255E-02 mag= 2.0000
curvature: -0.63 expect dE=-0.210E-01 dE for cont linesearch -0.663E-08
trial: gam= 1.01844 g(F)= 0.332E-01 g(S)= 0.000E+00 ort =-0.269E-04 (trialstep = 0.220E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112055330140E+03 -0.39976E-02 -0.47391E-01 216 0.277E+00 0.174E-01
DAV: 2 -0.112056367784E+03 -0.10376E-02 -0.10781E-02 240 0.367E-01 0.965E-02
DAV: 3 -0.112056482376E+03 -0.11459E-03 -0.34266E-04 220 0.713E-02 0.587E-02
DAV: 4 -0.112056399431E+03 0.82945E-04 -0.16383E-04 240 0.530E-02 0.212E-02
DAV: 5 -0.112056544194E+03 -0.14476E-03 -0.34268E-05 232 0.254E-02 0.100E-02
DAV: 6 -0.112056594162E+03 -0.49968E-04 -0.60143E-06 192 0.109E-02 0.477E-03
DAV: 7 -0.112056596692E+03 -0.25299E-05 -0.12903E-06 208 0.513E-03
106 F= -.11205660E+03 E0= -.11205853E+03 d E =-.526075E-02 mag= 2.0000
trial-energy change: -0.005261 1 .order -0.005277 -0.007292 -0.003263
step: 0.3981(harm= 0.3981) dis= 0.00854 next Energy= -112.057934 (dE=-0.660E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112056985591E+03 -0.39143E-03 -0.31083E-01 216 0.224E+00 0.141E-01
DAV: 2 -0.112057725979E+03 -0.74039E-03 -0.71016E-03 228 0.298E-01 0.786E-02
DAV: 3 -0.112057815284E+03 -0.89305E-04 -0.22544E-04 224 0.580E-02 0.480E-02
DAV: 4 -0.112057745353E+03 0.69930E-04 -0.10838E-04 228 0.428E-02 0.175E-02
DAV: 5 -0.112057849913E+03 -0.10456E-03 -0.21501E-05 192 0.205E-02 0.809E-03
DAV: 6 -0.112057889750E+03 -0.39837E-04 -0.48833E-06 200 0.945E-03 0.391E-03
DAV: 7 -0.112057891587E+03 -0.18378E-05 -0.95415E-07 208 0.421E-03
107 F= -.11205789E+03 E0= -.11205982E+03 d E =-.655564E-02 mag= 2.0000
curvature: -0.63 expect dE=-0.155E-01 dE for cont linesearch -0.151E-06
trial: gam= 0.74361 g(F)= 0.246E-01 g(S)= 0.000E+00 ort =-0.158E-03 (trialstep = 0.256E+00)
search vector abs. value= 0.822E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112061525003E+03 -0.36353E-02 -0.42525E-01 216 0.261E+00 0.148E-01
DAV: 2 -0.112062588766E+03 -0.10638E-02 -0.96029E-03 216 0.347E-01 0.941E-02
DAV: 3 -0.112062750301E+03 -0.16154E-03 -0.30795E-04 248 0.729E-02 0.551E-02
DAV: 4 -0.112062654319E+03 0.95982E-04 -0.21914E-04 244 0.629E-02 0.202E-02
DAV: 5 -0.112062842086E+03 -0.18777E-03 -0.36488E-05 232 0.275E-02 0.116E-02
DAV: 6 -0.112062855070E+03 -0.12984E-04 -0.30281E-05 240 0.216E-02 0.612E-03
DAV: 7 -0.112062865081E+03 -0.10011E-04 -0.26889E-06 224 0.820E-03 0.365E-03
DAV: 8 -0.112062871304E+03 -0.62222E-05 -0.27437E-06 200 0.699E-03
108 F= -.11206287E+03 E0= -.11206480E+03 d E =-.497972E-02 mag= 2.0000
trial-energy change: -0.004980 1 .order -0.005014 -0.006260 -0.003768
step: 0.6420(harm= 0.6420) dis= 0.01510 next Energy= -112.065754 (dE=-0.786E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112062982545E+03 -0.11746E-03 -0.97196E-01 216 0.395E+00 0.223E-01
DAV: 2 -0.112065140860E+03 -0.21583E-02 -0.22104E-02 224 0.526E-01 0.143E-01
DAV: 3 -0.112065366636E+03 -0.22578E-03 -0.61543E-04 240 0.109E-01 0.835E-02
DAV: 4 -0.112065241994E+03 0.12464E-03 -0.51219E-04 256 0.943E-02 0.310E-02
DAV: 5 -0.112065548751E+03 -0.30676E-03 -0.84356E-05 228 0.419E-02 0.174E-02
DAV: 6 -0.112065575714E+03 -0.26963E-04 -0.64024E-05 232 0.315E-02 0.911E-03
DAV: 7 -0.112065593564E+03 -0.17850E-04 -0.55377E-06 216 0.121E-02 0.540E-03
DAV: 8 -0.112065605879E+03 -0.12315E-04 -0.63989E-06 200 0.106E-02 0.299E-03
DAV: 9 -0.112065625652E+03 -0.19773E-04 -0.10257E-06 224 0.421E-03 0.192E-03
DAV: 10 -0.112065632287E+03 -0.66357E-05 -0.34994E-07 216 0.270E-03
109 F= -.11206563E+03 E0= -.11206756E+03 d E =-.774070E-02 mag= 2.0000
curvature: -1.08 expect dE=-0.231E-01 dE for cont linesearch -0.505E-06
trial: gam= 0.86769 g(F)= 0.214E-01 g(S)= 0.000E+00 ort =-0.196E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.830E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112068974104E+03 -0.33485E-02 -0.72937E-01 216 0.339E+00 0.193E-01
DAV: 2 -0.112070751752E+03 -0.17776E-02 -0.16677E-02 224 0.451E-01 0.122E-01
DAV: 3 -0.112070979074E+03 -0.22732E-03 -0.47609E-04 248 0.977E-02 0.729E-02
DAV: 4 -0.112070799472E+03 0.17960E-03 -0.47514E-04 228 0.954E-02 0.293E-02
DAV: 5 -0.112071084525E+03 -0.28505E-03 -0.78141E-05 256 0.408E-02 0.187E-02
DAV: 6 -0.112071080048E+03 0.44766E-05 -0.58899E-05 228 0.325E-02
110 F= -.11207108E+03 E0= -.11207301E+03 d E =-.544776E-02 mag= 2.0000
trial-energy change: -0.005448 1 .order -0.005559 -0.007011 -0.004108
step: 0.7964(harm= 0.7964) dis= 0.01978 next Energy= -112.074098 (dE=-0.847E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112070034003E+03 0.10505E-02 -0.14610E+00 208 0.480E+00 0.274E-01
DAV: 2 -0.112073332717E+03 -0.32987E-02 -0.33602E-02 240 0.639E-01 0.174E-01
DAV: 3 -0.112073620773E+03 -0.28806E-03 -0.82786E-04 224 0.137E-01 0.103E-01
DAV: 4 -0.112073407400E+03 0.21337E-03 -0.93390E-04 232 0.130E-01 0.406E-02
DAV: 5 -0.112073837980E+03 -0.43058E-03 -0.14669E-04 248 0.570E-02 0.249E-02
DAV: 6 -0.112073860343E+03 -0.22363E-04 -0.11684E-04 216 0.448E-02 0.107E-02
DAV: 7 -0.112073909849E+03 -0.49506E-04 -0.10846E-05 232 0.157E-02 0.667E-03
DAV: 8 -0.112073932505E+03 -0.22656E-04 -0.75798E-06 200 0.112E-02 0.371E-03
DAV: 9 -0.112073969470E+03 -0.36965E-04 -0.14695E-06 216 0.481E-03 0.212E-03
DAV: 10 -0.112073986325E+03 -0.16855E-04 -0.64805E-07 224 0.327E-03 0.101E-03
DAV: 11 -0.112073998518E+03 -0.12193E-04 -0.37816E-07 216 0.231E-03 0.553E-04
DAV: 12 -0.112074015661E+03 -0.17143E-04 -0.46807E-07 208 0.203E-03 0.731E-04
DAV: 13 -0.112074024797E+03 -0.91355E-05 -0.23803E-07 232 0.128E-03
111 F= -.11207402E+03 E0= -.11207596E+03 d E =-.839251E-02 mag= 2.0000
curvature: -1.55 expect dE=-0.468E-01 dE for cont linesearch -0.165E-07
trial: gam= 1.39829 g(F)= 0.301E-01 g(S)= 0.000E+00 ort = 0.297E-04 (trialstep = 0.182E+00)
search vector abs. value= 0.192E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112076802851E+03 -0.27872E-02 -0.60450E-01 224 0.310E+00 0.176E-01
DAV: 2 -0.112078321123E+03 -0.15183E-02 -0.13712E-02 232 0.406E-01 0.100E-01
DAV: 3 -0.112078541054E+03 -0.21993E-03 -0.30438E-04 220 0.774E-02 0.603E-02
DAV: 4 -0.112078386203E+03 0.15485E-03 -0.26317E-04 240 0.741E-02 0.221E-02
DAV: 5 -0.112078630686E+03 -0.24448E-03 -0.58897E-05 248 0.319E-02 0.136E-02
DAV: 6 -0.112078640286E+03 -0.96002E-05 -0.19213E-05 208 0.186E-02
112 F= -.11207864E+03 E0= -.11208057E+03 d E =-.461549E-02 mag= 2.0000
trial-energy change: -0.004615 1 .order -0.004660 -0.005498 -0.003822
step: 0.5985(harm= 0.5985) dis= 0.02177 next Energy= -112.083041 (dE=-0.902E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112075314240E+03 0.33164E-02 -0.31420E+00 212 0.708E+00 0.404E-01
DAV: 2 -0.112081935987E+03 -0.66217E-02 -0.71678E-02 224 0.928E-01 0.228E-01
DAV: 3 -0.112082445973E+03 -0.50999E-03 -0.15833E-03 232 0.176E-01 0.137E-01
DAV: 4 -0.112082151832E+03 0.29414E-03 -0.13781E-03 228 0.169E-01 0.500E-02
DAV: 5 -0.112082861347E+03 -0.70952E-03 -0.30708E-04 240 0.721E-02 0.308E-02
DAV: 6 -0.112082894848E+03 -0.33501E-04 -0.10056E-04 232 0.414E-02 0.139E-02
DAV: 7 -0.112082928452E+03 -0.33604E-04 -0.10474E-05 224 0.147E-02 0.782E-03
DAV: 8 -0.112082959380E+03 -0.30928E-04 -0.59513E-06 192 0.105E-02 0.323E-03
DAV: 9 -0.112082990110E+03 -0.30731E-04 -0.16917E-06 224 0.540E-03 0.156E-03
DAV: 10 -0.112083005222E+03 -0.15112E-04 -0.56175E-07 200 0.338E-03 0.855E-04
DAV: 11 -0.112083022540E+03 -0.17318E-04 -0.47544E-07 224 0.276E-03 0.735E-04
DAV: 12 -0.112083029745E+03 -0.72049E-05 -0.22741E-07 208 0.188E-03
113 F= -.11208303E+03 E0= -.11208496E+03 d E =-.900495E-02 mag= 2.0000
curvature: -1.91 expect dE=-0.922E-01 dE for cont linesearch -0.110E-05
trial: gam= 1.60913 g(F)= 0.482E-01 g(S)= 0.000E+00 ort = 0.332E-03 (trialstep = 0.934E-01)
search vector abs. value= 0.548E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112085614908E+03 -0.25924E-02 -0.46221E-01 212 0.272E+00 0.159E-01
DAV: 2 -0.112086832483E+03 -0.12176E-02 -0.10407E-02 224 0.356E-01 0.836E-02
DAV: 3 -0.112087055706E+03 -0.22322E-03 -0.25117E-04 224 0.643E-02 0.501E-02
DAV: 4 -0.112086936564E+03 0.11914E-03 -0.14754E-04 232 0.599E-02 0.172E-02
DAV: 5 -0.112087127626E+03 -0.19106E-03 -0.44860E-05 232 0.263E-02 0.109E-02
DAV: 6 -0.112087135988E+03 -0.83618E-05 -0.69663E-06 192 0.118E-02
114 F= -.11208714E+03 E0= -.11208907E+03 d E =-.410624E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.004106 1 .order -0.004127 -0.004551 -0.003703
step: 0.3735(harm= 0.5009) dis= 0.02258 next Energy= -112.095238 (dE=-0.122E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112084232513E+03 0.28951E-02 -0.41604E+00 208 0.815E+00 0.480E-01
DAV: 2 -0.112092872939E+03 -0.86404E-02 -0.94205E-02 216 0.107E+00 0.251E-01
DAV: 3 -0.112093691340E+03 -0.81840E-03 -0.22417E-03 248 0.193E-01 0.152E-01
DAV: 4 -0.112093364177E+03 0.32716E-03 -0.13900E-03 224 0.181E-01 0.523E-02
DAV: 5 -0.112094218835E+03 -0.85466E-03 -0.40701E-04 224 0.791E-02 0.330E-02
DAV: 6 -0.112094265503E+03 -0.46668E-04 -0.78005E-05 248 0.369E-02 0.166E-02
DAV: 7 -0.112094284635E+03 -0.19132E-04 -0.13319E-05 216 0.151E-02 0.853E-03
DAV: 8 -0.112094310377E+03 -0.25743E-04 -0.46724E-06 200 0.936E-03 0.384E-03
DAV: 9 -0.112094334976E+03 -0.24599E-04 -0.18937E-06 208 0.639E-03 0.201E-03
DAV: 10 -0.112094346754E+03 -0.11778E-04 -0.90328E-07 216 0.497E-03 0.122E-03
DAV: 11 -0.112094363735E+03 -0.16980E-04 -0.84679E-07 216 0.460E-03 0.966E-04
DAV: 12 -0.112094371003E+03 -0.72687E-05 -0.46360E-07 216 0.273E-03
115 F= -.11209437E+03 E0= -.11209630E+03 d E =-.113413E-01 mag= 2.0000
curvature: -2.54 expect dE=-0.408E-01 dE for cont linesearch -0.698E-03
ZBRENT: extrapolating
opt : 0.4990 next Energy= -112.095141 (dE=-0.121E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112092603178E+03 0.17606E-02 -0.83511E-01 208 0.365E+00 0.214E-01
DAV: 2 -0.112094645427E+03 -0.20422E-02 -0.18803E-02 224 0.479E-01 0.112E-01
DAV: 3 -0.112094972719E+03 -0.32729E-03 -0.45660E-04 240 0.866E-02 0.674E-02
DAV: 4 -0.112094815102E+03 0.15762E-03 -0.28177E-04 240 0.816E-02 0.233E-02
DAV: 5 -0.112095098742E+03 -0.28364E-03 -0.80768E-05 240 0.353E-02 0.148E-02
DAV: 6 -0.112095107610E+03 -0.88683E-05 -0.15147E-05 204 0.167E-02
116 F= -.11209511E+03 E0= -.11209704E+03 d E =-.120779E-01 mag= 2.0000
curvature: -2.80 expect dE=-0.679E-01 dE for cont linesearch -0.140E-06
trial: gam= 0.53487 g(F)= 0.243E-01 g(S)= 0.000E+00 ort =-0.165E-03 (trialstep = 0.175E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112097216670E+03 -0.21179E-02 -0.47039E-01 208 0.274E+00 0.154E-01
DAV: 2 -0.112098445909E+03 -0.12292E-02 -0.10551E-02 224 0.364E-01 0.870E-02
DAV: 3 -0.112098675185E+03 -0.22928E-03 -0.28624E-04 220 0.671E-02 0.523E-02
DAV: 4 -0.112098570443E+03 0.10474E-03 -0.20846E-04 232 0.678E-02 0.208E-02
DAV: 5 -0.112098769485E+03 -0.19904E-03 -0.40308E-05 232 0.269E-02 0.140E-02
DAV: 6 -0.112098754895E+03 0.14589E-04 -0.19248E-05 208 0.184E-02 0.576E-03
DAV: 7 -0.112098776841E+03 -0.21946E-04 -0.37236E-06 192 0.791E-03 0.312E-03
DAV: 8 -0.112098788321E+03 -0.11480E-04 -0.12370E-06 208 0.452E-03 0.195E-03
DAV: 9 -0.112098796123E+03 -0.78019E-05 -0.48544E-07 224 0.321E-03
117 F= -.11209880E+03 E0= -.11210073E+03 d E =-.368851E-02 mag= 2.0000
trial-energy change: -0.003689 1 .order -0.003667 -0.004217 -0.003118
step: 0.6694(harm= 0.6694) dis= 0.02107 next Energy= -112.103196 (dE=-0.809E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112094214047E+03 0.45743E-02 -0.37817E+00 208 0.776E+00 0.435E-01
DAV: 2 -0.112101845171E+03 -0.76311E-02 -0.84470E-02 224 0.103E+00 0.247E-01
DAV: 3 -0.112102599833E+03 -0.75466E-03 -0.24040E-03 240 0.192E-01 0.150E-01
DAV: 4 -0.112102365263E+03 0.23457E-03 -0.16934E-03 228 0.195E-01 0.593E-02
DAV: 5 -0.112103131072E+03 -0.76581E-03 -0.33060E-04 240 0.775E-02 0.397E-02
DAV: 6 -0.112103075900E+03 0.55172E-04 -0.17647E-04 240 0.553E-02 0.162E-02
DAV: 7 -0.112103180116E+03 -0.10422E-03 -0.23743E-05 216 0.199E-02 0.938E-03
DAV: 8 -0.112103208229E+03 -0.28113E-04 -0.53514E-06 192 0.959E-03 0.524E-03
DAV: 9 -0.112103239112E+03 -0.30884E-04 -0.26152E-06 232 0.742E-03 0.231E-03
DAV: 10 -0.112103259603E+03 -0.20491E-04 -0.20637E-06 216 0.633E-03 0.137E-03
DAV: 11 -0.112103273508E+03 -0.13904E-04 -0.58955E-07 216 0.275E-03 0.118E-03
DAV: 12 -0.112103286854E+03 -0.13347E-04 -0.48210E-07 216 0.237E-03 0.513E-04
DAV: 13 -0.112103296607E+03 -0.97525E-05 -0.25405E-07 224 0.152E-03
118 F= -.11210330E+03 E0= -.11210523E+03 d E =-.818900E-02 mag= 2.0000
curvature: -2.50 expect dE=-0.572E-01 dE for cont linesearch -0.456E-06
trial: gam= 0.90648 g(F)= 0.229E-01 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.273E+00)
search vector abs. value= 0.172E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112104969937E+03 -0.16831E-02 -0.10111E+00 224 0.401E+00 0.228E-01
DAV: 2 -0.112107344340E+03 -0.23744E-02 -0.23295E-02 216 0.536E-01 0.137E-01
DAV: 3 -0.112107663860E+03 -0.31952E-03 -0.67774E-04 240 0.106E-01 0.824E-02
DAV: 4 -0.112107497058E+03 0.16680E-03 -0.60112E-04 252 0.112E-01 0.341E-02
DAV: 5 -0.112107820692E+03 -0.32363E-03 -0.10585E-04 264 0.452E-02 0.233E-02
DAV: 6 -0.112107792464E+03 0.28228E-04 -0.62122E-05 232 0.329E-02 0.895E-03
DAV: 7 -0.112107833966E+03 -0.41502E-04 -0.75028E-06 224 0.107E-02 0.506E-03
DAV: 8 -0.112107846483E+03 -0.12517E-04 -0.18357E-06 184 0.532E-03 0.256E-03
DAV: 9 -0.112107862500E+03 -0.16017E-04 -0.75732E-07 232 0.369E-03 0.120E-03
DAV: 10 -0.112107872610E+03 -0.10111E-04 -0.50407E-07 216 0.293E-03 0.636E-04
DAV: 11 -0.112107882597E+03 -0.99868E-05 -0.23105E-07 224 0.152E-03
119 F= -.11210788E+03 E0= -.11210982E+03 d E =-.458599E-02 mag= 2.0000
trial-energy change: -0.004586 1 .order -0.004562 -0.006299 -0.002826
step: 0.4960(harm= 0.4960) dis= 0.01814 next Energy= -112.109008 (dE=-0.571E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112106973204E+03 0.89941E-03 -0.66947E-01 208 0.326E+00 0.185E-01
DAV: 2 -0.112108645513E+03 -0.16723E-02 -0.15404E-02 224 0.436E-01 0.111E-01
DAV: 3 -0.112108886946E+03 -0.24143E-03 -0.44364E-04 232 0.864E-02 0.671E-02
DAV: 4 -0.112108740862E+03 0.14608E-03 -0.39977E-04 240 0.912E-02 0.279E-02
DAV: 5 -0.112108988613E+03 -0.24775E-03 -0.69877E-05 248 0.368E-02 0.192E-02
DAV: 6 -0.112108968105E+03 0.20509E-04 -0.42223E-05 240 0.270E-02 0.736E-03
DAV: 7 -0.112108999498E+03 -0.31393E-04 -0.51294E-06 216 0.885E-03 0.412E-03
DAV: 8 -0.112109011227E+03 -0.11729E-04 -0.13671E-06 184 0.458E-03 0.215E-03
DAV: 9 -0.112109023675E+03 -0.12449E-04 -0.53150E-07 232 0.305E-03 0.109E-03
DAV: 10 -0.112109032212E+03 -0.85368E-05 -0.37897E-07 208 0.255E-03
120 F= -.11210903E+03 E0= -.11211096E+03 d E =-.573561E-02 mag= 2.0000
curvature: -1.85 expect dE=-0.286E-01 dE for cont linesearch -0.150E-06
trial: gam= 0.68534 g(F)= 0.155E-01 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.960E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112109426542E+03 -0.40287E-03 -0.80343E-01 208 0.356E+00 0.209E-01
DAV: 2 -0.112111430704E+03 -0.20042E-02 -0.18153E-02 240 0.465E-01 0.118E-01
DAV: 3 -0.112111739487E+03 -0.30878E-03 -0.43286E-04 224 0.835E-02 0.711E-02
DAV: 4 -0.112111546068E+03 0.19342E-03 -0.29057E-04 224 0.781E-02 0.244E-02
DAV: 5 -0.112111872963E+03 -0.32689E-03 -0.65867E-05 232 0.330E-02 0.143E-02
DAV: 6 -0.112111885558E+03 -0.12595E-04 -0.20083E-05 208 0.199E-02 0.664E-03
DAV: 7 -0.112111893463E+03 -0.79054E-05 -0.36715E-06 200 0.796E-03
121 F= -.11211189E+03 E0= -.11211383E+03 d E =-.286125E-02 mag= 2.0000
trial-energy change: -0.002861 1 .order -0.002850 -0.004896 -0.000805
step: 0.3806(harm= 0.3806) dis= 0.01165 next Energy= -112.111962 (dE=-0.293E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112111771512E+03 0.11405E-03 -0.31206E-02 224 0.701E-01 0.414E-02
DAV: 2 -0.112111947469E+03 -0.17596E-03 -0.71444E-04 240 0.922E-02 0.232E-02
DAV: 3 -0.112111996722E+03 -0.49253E-04 -0.15770E-05 208 0.166E-02 0.140E-02
DAV: 4 -0.112111964373E+03 0.32349E-04 -0.11739E-05 176 0.161E-02 0.435E-03
DAV: 5 -0.112112015364E+03 -0.50991E-04 -0.37005E-06 192 0.784E-03 0.270E-03
DAV: 6 -0.112112018874E+03 -0.35096E-05 -0.68261E-07 192 0.374E-03
122 F= -.11211202E+03 E0= -.11211395E+03 d E =-.298666E-02 mag= 2.0000
curvature: -1.19 expect dE=-0.132E-01 dE for cont linesearch -0.351E-07
trial: gam= 0.70241 g(F)= 0.111E-01 g(S)= 0.000E+00 ort = 0.533E-04 (trialstep = 0.331E+00)
search vector abs. value= 0.585E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112112628373E+03 -0.61301E-03 -0.51109E-01 208 0.284E+00 0.179E-01
DAV: 2 -0.112114157722E+03 -0.15293E-02 -0.11513E-02 232 0.371E-01 0.942E-02
DAV: 3 -0.112114476485E+03 -0.31876E-03 -0.27956E-04 232 0.707E-02 0.536E-02
DAV: 4 -0.112114318668E+03 0.15782E-03 -0.20814E-04 240 0.623E-02 0.193E-02
DAV: 5 -0.112114622071E+03 -0.30340E-03 -0.43202E-05 232 0.266E-02 0.116E-02
DAV: 6 -0.112114617902E+03 0.41691E-05 -0.94200E-06 192 0.136E-02
123 F= -.11211462E+03 E0= -.11211655E+03 d E =-.259903E-02 mag= 2.0000
trial-energy change: -0.002599 1 .order -0.002579 -0.003681 -0.001477
step: 0.5521(harm= 0.5521) dis= 0.01190 next Energy= -112.115093 (dE=-0.307E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112114021282E+03 0.60079E-03 -0.22979E-01 216 0.190E+00 0.121E-01
DAV: 2 -0.112114867158E+03 -0.84588E-03 -0.52122E-03 224 0.250E-01 0.633E-02
DAV: 3 -0.112115071600E+03 -0.20444E-03 -0.12496E-04 232 0.477E-02 0.360E-02
DAV: 4 -0.112114966365E+03 0.10523E-03 -0.92935E-05 232 0.419E-02 0.131E-02
DAV: 5 -0.112115153521E+03 -0.18716E-03 -0.18801E-05 192 0.181E-02 0.769E-03
DAV: 6 -0.112115151683E+03 0.18385E-05 -0.47552E-06 180 0.968E-03
124 F= -.11211515E+03 E0= -.11211708E+03 d E =-.313281E-02 mag= 2.0000
curvature: -1.45 expect dE=-0.805E-02 dE for cont linesearch -0.532E-09
trial: gam= 0.51750 g(F)= 0.555E-02 g(S)= 0.000E+00 ort =-0.463E-05 (trialstep = 0.375E+00)
search vector abs. value= 0.212E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112115446609E+03 -0.29309E-03 -0.18977E-01 208 0.169E+00 0.107E-01
DAV: 2 -0.112116394413E+03 -0.94780E-03 -0.42573E-03 224 0.229E-01 0.660E-02
DAV: 3 -0.112116724090E+03 -0.32968E-03 -0.13513E-04 232 0.537E-02 0.380E-02
DAV: 4 -0.112116565528E+03 0.15856E-03 -0.13939E-04 240 0.510E-02 0.172E-02
DAV: 5 -0.112116839150E+03 -0.27362E-03 -0.20966E-05 200 0.206E-02 0.110E-02
DAV: 6 -0.112116820354E+03 0.18796E-04 -0.18480E-05 216 0.175E-02 0.439E-03
DAV: 7 -0.112116840992E+03 -0.20638E-04 -0.20832E-06 200 0.611E-03 0.272E-03
DAV: 8 -0.112116845982E+03 -0.49899E-05 -0.85212E-07 192 0.431E-03
125 F= -.11211685E+03 E0= -.11211878E+03 d E =-.169430E-02 mag= 2.0000
trial-energy change: -0.001694 1 .order -0.001666 -0.002079 -0.001252
step: 0.9427(harm= 0.9427) dis= 0.01139 next Energy= -112.117766 (dE=-0.261E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112115441174E+03 0.13998E-02 -0.43550E-01 208 0.256E+00 0.162E-01
DAV: 2 -0.112117108447E+03 -0.16673E-02 -0.97431E-03 224 0.347E-01 0.100E-01
DAV: 3 -0.112117612135E+03 -0.50369E-03 -0.31459E-04 240 0.808E-02 0.575E-02
DAV: 4 -0.112117371262E+03 0.24087E-03 -0.32037E-04 216 0.776E-02 0.257E-02
DAV: 5 -0.112117814343E+03 -0.44308E-03 -0.52010E-05 224 0.317E-02 0.164E-02
DAV: 6 -0.112117779561E+03 0.34781E-04 -0.34359E-05 236 0.241E-02 0.660E-03
DAV: 7 -0.112117816709E+03 -0.37147E-04 -0.30379E-06 200 0.749E-03 0.396E-03
DAV: 8 -0.112117821929E+03 -0.52206E-05 -0.16147E-06 188 0.583E-03
126 F= -.11211782E+03 E0= -.11211975E+03 d E =-.267025E-02 mag= 2.0000
curvature: -1.80 expect dE=-0.186E-01 dE for cont linesearch -0.267E-06
trial: gam= 1.85114 g(F)= 0.103E-01 g(S)= 0.000E+00 ort = 0.560E-04 (trialstep = 0.125E+00)
search vector abs. value= 0.832E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112118039131E+03 -0.22242E-03 -0.81630E-02 216 0.110E+00 0.676E-02
DAV: 2 -0.112118635684E+03 -0.59655E-03 -0.17596E-03 224 0.146E-01 0.435E-02
DAV: 3 -0.112118883487E+03 -0.24780E-03 -0.61240E-05 224 0.326E-02 0.262E-02
DAV: 4 -0.112118744177E+03 0.13931E-03 -0.49736E-05 216 0.300E-02 0.117E-02
DAV: 5 -0.112118952334E+03 -0.20816E-03 -0.72795E-06 192 0.126E-02 0.627E-03
DAV: 6 -0.112118942501E+03 0.98328E-05 -0.66707E-06 176 0.109E-02
127 F= -.11211894E+03 E0= -.11212088E+03 d E =-.112057E-02 mag= 2.0000
trial-energy change: -0.001121 1 .order -0.001097 -0.001294 -0.000900
step: 0.4091(harm= 0.4091) dis= 0.00918 next Energy= -112.119948 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112117421324E+03 0.15310E-02 -0.42624E-01 208 0.252E+00 0.154E-01
DAV: 2 -0.112119196345E+03 -0.17750E-02 -0.91625E-03 224 0.332E-01 0.994E-02
DAV: 3 -0.112119789034E+03 -0.59269E-03 -0.28595E-04 224 0.726E-02 0.596E-02
DAV: 4 -0.112119467577E+03 0.32146E-03 -0.25252E-04 224 0.658E-02 0.261E-02
DAV: 5 -0.112119994339E+03 -0.52676E-03 -0.37023E-05 216 0.281E-02 0.135E-02
DAV: 6 -0.112119975561E+03 0.18778E-04 -0.32705E-05 224 0.234E-02 0.679E-03
DAV: 7 -0.112120018741E+03 -0.43180E-04 -0.30688E-06 224 0.857E-03 0.437E-03
DAV: 8 -0.112120016263E+03 0.24781E-05 -0.30532E-06 188 0.770E-03
128 F= -.11212002E+03 E0= -.11212195E+03 d E =-.219433E-02 mag= 2.0000
curvature: -1.64 expect dE=-0.145E-01 dE for cont linesearch -0.113E-05
trial: gam= 0.84312 g(F)= 0.885E-02 g(S)= 0.000E+00 ort = 0.239E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.684E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112120015511E+03 0.32307E-05 -0.15469E-01 224 0.152E+00 0.987E-02
DAV: 2 -0.112120964695E+03 -0.94918E-03 -0.32538E-03 228 0.199E-01 0.555E-02
DAV: 3 -0.112121347450E+03 -0.38275E-03 -0.81767E-05 216 0.374E-02 0.319E-02
DAV: 4 -0.112121142423E+03 0.20503E-03 -0.58895E-05 232 0.334E-02 0.123E-02
DAV: 5 -0.112121473952E+03 -0.33153E-03 -0.11427E-05 208 0.145E-02 0.631E-03
DAV: 6 -0.112121476215E+03 -0.22630E-05 -0.32280E-06 184 0.848E-03
129 F= -.11212148E+03 E0= -.11212341E+03 d E =-.145995E-02 mag= 2.0000
trial-energy change: -0.001460 1 .order -0.001425 -0.001643 -0.001207
step: 0.6846(harm= 0.6846) dis= 0.01479 next Energy= -112.123115 (dE=-0.310E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112117760586E+03 0.37134E-02 -0.11897E+00 208 0.423E+00 0.274E-01
DAV: 2 -0.112121582606E+03 -0.38220E-02 -0.24923E-02 224 0.550E-01 0.153E-01
DAV: 3 -0.112122671426E+03 -0.10888E-02 -0.61102E-04 216 0.102E-01 0.883E-02
DAV: 4 -0.112122128596E+03 0.54283E-03 -0.44167E-04 240 0.907E-02 0.337E-02
DAV: 5 -0.112123192061E+03 -0.10635E-02 -0.86779E-05 240 0.383E-02 0.174E-02
DAV: 6 -0.112123199720E+03 -0.76591E-05 -0.25549E-05 208 0.227E-02
130 F= -.11212320E+03 E0= -.11212513E+03 d E =-.318346E-02 mag= 2.0000
curvature: -2.59 expect dE=-0.222E-01 dE for cont linesearch -0.218E-05
trial: gam= 0.98138 g(F)= 0.857E-02 g(S)= 0.000E+00 ort = 0.240E-03 (trialstep = 0.258E+00)
search vector abs. value= 0.749E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112122510797E+03 0.68126E-03 -0.37593E-01 216 0.237E+00 0.149E-01
DAV: 2 -0.112124281032E+03 -0.17702E-02 -0.75367E-03 224 0.304E-01 0.849E-02
DAV: 3 -0.112124907128E+03 -0.62610E-03 -0.20326E-04 224 0.611E-02 0.479E-02
DAV: 4 -0.112124611083E+03 0.29605E-03 -0.14592E-04 224 0.521E-02 0.183E-02
DAV: 5 -0.112125185994E+03 -0.57491E-03 -0.27531E-05 224 0.220E-02 0.999E-03
DAV: 6 -0.112125166891E+03 0.19103E-04 -0.90643E-06 184 0.140E-02 0.448E-03
DAV: 7 -0.112125200452E+03 -0.33561E-04 -0.26260E-06 200 0.650E-03 0.241E-03
DAV: 8 -0.112125199147E+03 0.13052E-05 -0.69670E-07 208 0.401E-03
131 F= -.11212520E+03 E0= -.11212713E+03 d E =-.199943E-02 mag= 2.0000
trial-energy change: -0.001999 1 .order -0.001896 -0.002268 -0.001524
step: 0.4671(harm= 0.7847) dis= 0.00915 next Energy= -112.125875 (dE=-0.268E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112124234711E+03 0.96574E-03 -0.24884E-01 208 0.193E+00 0.120E-01
DAV: 2 -0.112125543486E+03 -0.13088E-02 -0.49533E-03 220 0.246E-01 0.690E-02
DAV: 3 -0.112126046276E+03 -0.50279E-03 -0.13781E-04 224 0.500E-02 0.389E-02
DAV: 4 -0.112125792128E+03 0.25415E-03 -0.99244E-05 240 0.432E-02 0.148E-02
DAV: 5 -0.112126246648E+03 -0.45452E-03 -0.18222E-05 180 0.182E-02 0.816E-03
DAV: 6 -0.112126235065E+03 0.11582E-04 -0.62410E-06 184 0.115E-02 0.373E-03
DAV: 7 -0.112126249066E+03 -0.14001E-04 -0.21288E-06 188 0.565E-03 0.202E-03
DAV: 8 -0.112126252914E+03 -0.38484E-05 -0.50581E-07 200 0.338E-03
132 F= -.11212625E+03 E0= -.11212819E+03 d E =-.305319E-02 mag= 2.0000
curvature: -2.13 expect dE=-0.105E-01 dE for cont linesearch -0.368E-03
ZBRENT: increasing intervall
opt : 0.8862 next Energy= -112.126794 (dE=-0.359E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112121953553E+03 0.42955E-02 -0.99533E-01 208 0.386E+00 0.241E-01
DAV: 2 -0.112125287981E+03 -0.33344E-02 -0.19760E-02 228 0.492E-01 0.138E-01
DAV: 3 -0.112126297003E+03 -0.10090E-02 -0.54625E-04 224 0.993E-02 0.778E-02
DAV: 4 -0.112125804099E+03 0.49290E-03 -0.39214E-04 240 0.856E-02 0.294E-02
DAV: 5 -0.112126806100E+03 -0.10020E-02 -0.73592E-05 224 0.353E-02 0.164E-02
DAV: 6 -0.112126775368E+03 0.30733E-04 -0.24847E-05 216 0.221E-02 0.748E-03
DAV: 7 -0.112126809087E+03 -0.33720E-04 -0.43473E-06 192 0.837E-03 0.396E-03
DAV: 8 -0.112126822959E+03 -0.13872E-04 -0.17752E-06 196 0.602E-03 0.162E-03
DAV: 9 -0.112126851436E+03 -0.28477E-04 -0.54192E-07 208 0.333E-03 0.861E-04
DAV: 10 -0.112126861330E+03 -0.98935E-05 -0.25490E-07 216 0.227E-03
133 F= -.11212686E+03 E0= -.11212879E+03 d E =-.366161E-02 mag= 2.0000
curvature: -3.12 expect dE=-0.411E-01 dE for cont linesearch -0.525E-04
trial: gam= 1.68796 g(F)= 0.132E-01 g(S)= 0.000E+00 ort =-0.112E-02 (trialstep = 0.129E+00)
search vector abs. value= 0.223E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112125914207E+03 0.93723E-03 -0.26206E-01 208 0.198E+00 0.120E-01
DAV: 2 -0.112127351836E+03 -0.14376E-02 -0.52258E-03 232 0.254E-01 0.722E-02
DAV: 3 -0.112127928042E+03 -0.57621E-03 -0.14276E-04 224 0.543E-02 0.413E-02
DAV: 4 -0.112127610930E+03 0.31711E-03 -0.12052E-04 232 0.476E-02 0.160E-02
DAV: 5 -0.112128150907E+03 -0.53998E-03 -0.19927E-05 188 0.207E-02 0.913E-03
DAV: 6 -0.112128123487E+03 0.27419E-04 -0.15155E-05 192 0.165E-02 0.415E-03
DAV: 7 -0.112128148842E+03 -0.25354E-04 -0.18701E-06 208 0.614E-03 0.282E-03
DAV: 8 -0.112128151248E+03 -0.24067E-05 -0.91258E-07 180 0.457E-03
134 F= -.11212815E+03 E0= -.11213008E+03 d E =-.128992E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001290 1 .order -0.001276 -0.001452 -0.001101
step: 0.5155(harm= 0.5341) dis= 0.01946 next Energy= -112.129869 (dE=-0.301E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112120753970E+03 0.73949E-02 -0.23591E+00 208 0.593E+00 0.362E-01
DAV: 2 -0.112127204812E+03 -0.64508E-02 -0.46832E-02 228 0.761E-01 0.217E-01
DAV: 3 -0.112128912068E+03 -0.17073E-02 -0.12699E-03 216 0.160E-01 0.126E-01
DAV: 4 -0.112127980769E+03 0.93130E-03 -0.10215E-03 240 0.139E-01 0.478E-02
DAV: 5 -0.112129827895E+03 -0.18471E-02 -0.17147E-04 224 0.586E-02 0.261E-02
DAV: 6 -0.112129772348E+03 0.55547E-04 -0.11388E-04 244 0.450E-02 0.130E-02
DAV: 7 -0.112129889879E+03 -0.11753E-03 -0.11141E-05 216 0.157E-02 0.827E-03
DAV: 8 -0.112129844923E+03 0.44956E-04 -0.98990E-06 204 0.136E-02 0.290E-03
DAV: 9 -0.112129950906E+03 -0.10598E-03 -0.19661E-06 192 0.582E-03 0.178E-03
DAV: 10 -0.112129960701E+03 -0.97950E-05 -0.38591E-07 216 0.254E-03
135 F= -.11212996E+03 E0= -.11213189E+03 d E =-.309937E-02 mag= 2.0000
curvature: -5.27 expect dE=-0.860E-01 dE for cont linesearch -0.193E-05
trial: gam= 0.89705 g(F)= 0.163E-01 g(S)= 0.000E+00 ort = 0.285E-03 (trialstep = 0.206E+00)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112128851437E+03 0.10995E-02 -0.55659E-01 208 0.290E+00 0.179E-01
DAV: 2 -0.112131360111E+03 -0.25087E-02 -0.11742E-02 224 0.382E-01 0.111E-01
DAV: 3 -0.112132267731E+03 -0.90762E-03 -0.32599E-04 216 0.838E-02 0.630E-02
DAV: 4 -0.112131740536E+03 0.52720E-03 -0.34321E-04 216 0.785E-02 0.244E-02
DAV: 5 -0.112132632641E+03 -0.89210E-03 -0.62239E-05 220 0.346E-02 0.157E-02
DAV: 6 -0.112132552861E+03 0.79780E-04 -0.41518E-05 224 0.269E-02 0.695E-03
DAV: 7 -0.112132631313E+03 -0.78452E-04 -0.39734E-06 208 0.960E-03 0.427E-03
DAV: 8 -0.112132605868E+03 0.25445E-04 -0.27308E-06 176 0.709E-03 0.174E-03
DAV: 9 -0.112132661123E+03 -0.55256E-04 -0.60406E-07 192 0.326E-03 0.113E-03
DAV: 10 -0.112132665788E+03 -0.46647E-05 -0.14706E-07 216 0.169E-03
136 F= -.11213267E+03 E0= -.11213460E+03 d E =-.270509E-02 mag= 2.0000
trial-energy change: -0.002705 1 .order -0.002659 -0.003418 -0.001900
step: 0.3974(harm= 0.4642) dis= 0.01335 next Energy= -112.133583 (dE=-0.362E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112130349283E+03 0.23118E-02 -0.47871E-01 208 0.269E+00 0.166E-01
DAV: 2 -0.112132619767E+03 -0.22705E-02 -0.10097E-02 224 0.355E-01 0.102E-01
DAV: 3 -0.112133466717E+03 -0.84695E-03 -0.27992E-04 216 0.776E-02 0.585E-02
DAV: 4 -0.112132961500E+03 0.50522E-03 -0.29618E-04 240 0.728E-02 0.227E-02
DAV: 5 -0.112133799874E+03 -0.83837E-03 -0.53542E-05 224 0.322E-02 0.145E-02
DAV: 6 -0.112133732508E+03 0.67366E-04 -0.35330E-05 208 0.249E-02 0.633E-03
DAV: 7 -0.112133800835E+03 -0.68327E-04 -0.36246E-06 200 0.903E-03 0.392E-03
DAV: 8 -0.112133780292E+03 0.20542E-04 -0.23231E-06 172 0.654E-03 0.162E-03
DAV: 9 -0.112133825996E+03 -0.45704E-04 -0.50726E-07 192 0.297E-03 0.107E-03
DAV: 10 -0.112133829572E+03 -0.35758E-05 -0.12058E-07 212 0.156E-03
137 F= -.11213383E+03 E0= -.11213576E+03 d E =-.386887E-02 mag= 2.0000
curvature: -2.56 expect dE=-0.180E-01 dE for cont linesearch -0.846E-04
ZBRENT: extrapolating
opt : 0.4703 next Energy= -112.133922 (dE=-0.396E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112132843877E+03 0.98212E-03 -0.69666E-02 216 0.103E+00 0.635E-02
DAV: 2 -0.112133527623E+03 -0.68375E-03 -0.14761E-03 224 0.136E-01 0.392E-02
DAV: 3 -0.112133841891E+03 -0.31427E-03 -0.41215E-05 216 0.300E-02 0.225E-02
DAV: 4 -0.112133642371E+03 0.19952E-03 -0.43851E-05 216 0.282E-02 0.873E-03
DAV: 5 -0.112133933322E+03 -0.29095E-03 -0.79294E-06 188 0.131E-02 0.568E-03
DAV: 6 -0.112133917108E+03 0.16215E-04 -0.58865E-06 168 0.105E-02 0.236E-03
DAV: 7 -0.112133934672E+03 -0.17564E-04 -0.10060E-06 192 0.432E-03 0.157E-03
DAV: 8 -0.112133929139E+03 0.55328E-05 -0.27392E-07 168 0.253E-03
138 F= -.11213393E+03 E0= -.11213586E+03 d E =-.396844E-02 mag= 2.0000
curvature: -2.81 expect dE=-0.279E-01 dE for cont linesearch -0.808E-10
trial: gam= 0.72608 g(F)= 0.993E-02 g(S)= 0.000E+00 ort =-0.237E-05 (trialstep = 0.259E+00)
search vector abs. value= 0.113E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112132481631E+03 0.14530E-02 -0.48839E-01 208 0.273E+00 0.165E-01
DAV: 2 -0.112134844347E+03 -0.23627E-02 -0.99051E-03 224 0.356E-01 0.101E-01
DAV: 3 -0.112135701144E+03 -0.85680E-03 -0.29105E-04 212 0.728E-02 0.566E-02
DAV: 4 -0.112135280434E+03 0.42071E-03 -0.20966E-04 232 0.599E-02 0.203E-02
DAV: 5 -0.112136093629E+03 -0.81320E-03 -0.37820E-05 224 0.265E-02 0.113E-02
DAV: 6 -0.112136057554E+03 0.36076E-04 -0.15263E-05 200 0.162E-02 0.514E-03
DAV: 7 -0.112136117453E+03 -0.59899E-04 -0.23049E-06 200 0.688E-03 0.314E-03
DAV: 8 -0.112136092313E+03 0.25139E-04 -0.11974E-06 188 0.517E-03 0.112E-03
DAV: 9 -0.112136137248E+03 -0.44935E-04 -0.36012E-07 192 0.261E-03 0.698E-04
DAV: 10 -0.112136140286E+03 -0.30382E-05 -0.94369E-08 208 0.136E-03
139 F= -.11213614E+03 E0= -.11213807E+03 d E =-.221115E-02 mag= 2.0000
trial-energy change: -0.002211 1 .order -0.002157 -0.002571 -0.001744
step: 0.5565(harm= 0.8056) dis= 0.01422 next Energy= -112.137223 (dE=-0.329E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112133292325E+03 0.28449E-02 -0.64438E-01 208 0.314E+00 0.190E-01
DAV: 2 -0.112136127319E+03 -0.28350E-02 -0.13092E-02 220 0.408E-01 0.116E-01
DAV: 3 -0.112137107231E+03 -0.97991E-03 -0.36439E-04 216 0.828E-02 0.650E-02
DAV: 4 -0.112136624043E+03 0.48319E-03 -0.27950E-04 228 0.682E-02 0.234E-02
DAV: 5 -0.112137580157E+03 -0.95611E-03 -0.48934E-05 224 0.301E-02 0.129E-02
DAV: 6 -0.112137538710E+03 0.41447E-04 -0.21248E-05 216 0.185E-02 0.605E-03
DAV: 7 -0.112137608907E+03 -0.70197E-04 -0.22224E-06 200 0.723E-03 0.365E-03
DAV: 8 -0.112137586373E+03 0.22535E-04 -0.17119E-06 172 0.607E-03 0.129E-03
DAV: 9 -0.112137637459E+03 -0.51086E-04 -0.45452E-07 192 0.292E-03 0.862E-04
DAV: 10 -0.112137640896E+03 -0.34374E-05 -0.12095E-07 208 0.165E-03
140 F= -.11213764E+03 E0= -.11213957E+03 d E =-.371176E-02 mag= 2.0000
curvature: -3.64 expect dE=-0.229E-01 dE for cont linesearch -0.297E-03
ZBRENT: increasing intervall
opt : 1.1515 next Energy= -112.137251 (dE=-0.332E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112126698877E+03 0.10939E-01 -0.25777E+00 208 0.628E+00 0.380E-01
DAV: 2 -0.112134168585E+03 -0.74697E-02 -0.52179E-02 228 0.815E-01 0.232E-01
DAV: 3 -0.112136022780E+03 -0.18542E-02 -0.14403E-03 212 0.164E-01 0.130E-01
DAV: 4 -0.112135119445E+03 0.90333E-03 -0.10814E-03 232 0.134E-01 0.464E-02
DAV: 5 -0.112137178777E+03 -0.20593E-02 -0.18536E-04 224 0.575E-02 0.252E-02
DAV: 6 -0.112137110895E+03 0.67882E-04 -0.81938E-05 232 0.361E-02 0.123E-02
DAV: 7 -0.112137271290E+03 -0.16039E-03 -0.75474E-06 192 0.140E-02 0.738E-03
DAV: 8 -0.112137201463E+03 0.69826E-04 -0.72097E-06 176 0.122E-02 0.254E-03
DAV: 9 -0.112137333562E+03 -0.13210E-03 -0.17374E-06 200 0.574E-03 0.167E-03
DAV: 10 -0.112137337045E+03 -0.34828E-05 -0.44000E-07 184 0.315E-03
141 F= -.11213734E+03 E0= -.11213927E+03 d E =-.340791E-02 mag= 2.0000
curvature: 4.78 expect dE= 0.116E+00 dE for cont linesearch 0.749E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8058 next Energy= -112.138020 (dE=-0.409E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112132816381E+03 0.45172E-02 -0.86964E-01 208 0.365E+00 0.221E-01
DAV: 2 -0.112136276606E+03 -0.34602E-02 -0.17837E-02 224 0.477E-01 0.136E-01
DAV: 3 -0.112137397936E+03 -0.11213E-02 -0.53199E-04 248 0.981E-02 0.760E-02
DAV: 4 -0.112136906353E+03 0.49158E-03 -0.39517E-04 224 0.824E-02 0.274E-02
DAV: 5 -0.112137964877E+03 -0.10585E-02 -0.72743E-05 248 0.358E-02 0.156E-02
DAV: 6 -0.112137951981E+03 0.12896E-04 -0.30382E-05 240 0.222E-02 0.707E-03
DAV: 7 -0.112138019160E+03 -0.67179E-04 -0.31138E-06 208 0.833E-03 0.430E-03
DAV: 8 -0.112137988587E+03 0.30573E-04 -0.22109E-06 184 0.687E-03 0.146E-03
DAV: 9 -0.112138050738E+03 -0.62151E-04 -0.62596E-07 208 0.347E-03 0.955E-04
DAV: 10 -0.112138047429E+03 0.33085E-05 -0.14807E-07 200 0.181E-03
142 F= -.11213805E+03 E0= -.11213998E+03 d E =-.411829E-02 mag= 2.0000
curvature: -2.42 expect dE=-0.267E-01 dE for cont linesearch -0.135E-06
trial: gam= 1.10277 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.797E-04 (trialstep = 0.281E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112135554171E+03 0.24966E-02 -0.68918E-01 208 0.324E+00 0.204E-01
DAV: 2 -0.112138635218E+03 -0.30810E-02 -0.13798E-02 224 0.416E-01 0.122E-01
DAV: 3 -0.112139641195E+03 -0.10060E-02 -0.38817E-04 244 0.811E-02 0.660E-02
DAV: 4 -0.112139236376E+03 0.40482E-03 -0.24178E-04 244 0.634E-02 0.216E-02
DAV: 5 -0.112140309596E+03 -0.10732E-02 -0.45992E-05 232 0.275E-02 0.111E-02
DAV: 6 -0.112140216187E+03 0.93409E-04 -0.83296E-06 176 0.127E-02 0.510E-03
DAV: 7 -0.112140322607E+03 -0.10642E-03 -0.28683E-06 188 0.717E-03 0.245E-03
DAV: 8 -0.112140296491E+03 0.26115E-04 -0.73617E-07 192 0.411E-03 0.124E-03
DAV: 9 -0.112140334536E+03 -0.38044E-04 -0.36071E-07 192 0.271E-03 0.622E-04
DAV: 10 -0.112140343628E+03 -0.90922E-05 -0.13755E-07 204 0.150E-03
143 F= -.11214034E+03 E0= -.11214228E+03 d E =-.229620E-02 mag= 2.0000
trial-energy change: -0.002296 1 .order -0.002233 -0.003080 -0.001385
step: 0.4494(harm= 0.5101) dis= 0.01534 next Energy= -112.140773 (dE=-0.273E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112138310057E+03 0.20245E-02 -0.24859E-01 208 0.195E+00 0.122E-01
DAV: 2 -0.112139927042E+03 -0.16170E-02 -0.49838E-03 224 0.250E-01 0.732E-02
DAV: 3 -0.112140531055E+03 -0.60401E-03 -0.13883E-04 220 0.489E-02 0.397E-02
DAV: 4 -0.112140262112E+03 0.26894E-03 -0.87041E-05 224 0.380E-02 0.133E-02
DAV: 5 -0.112140883127E+03 -0.62102E-03 -0.16383E-05 188 0.173E-02 0.657E-03
DAV: 6 -0.112140831335E+03 0.51792E-04 -0.34876E-06 184 0.823E-03 0.297E-03
DAV: 7 -0.112140883111E+03 -0.51775E-04 -0.12726E-06 176 0.458E-03 0.148E-03
DAV: 8 -0.112140873786E+03 0.93247E-05 -0.30384E-07 188 0.255E-03
144 F= -.11214087E+03 E0= -.11214281E+03 d E =-.282636E-02 mag= 2.0000
curvature: -3.21 expect dE=-0.160E-01 dE for cont linesearch -0.329E-04
ZBRENT: extrapolating
opt : 0.5056 next Energy= -112.140909 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112140224552E+03 0.65856E-03 -0.27689E-02 224 0.649E-01 0.408E-02
DAV: 2 -0.112140675940E+03 -0.45139E-03 -0.55686E-04 228 0.837E-02 0.245E-02
DAV: 3 -0.112140860839E+03 -0.18490E-03 -0.15074E-05 188 0.167E-02 0.134E-02
DAV: 4 -0.112140758858E+03 0.10198E-03 -0.10359E-05 172 0.138E-02 0.441E-03
DAV: 5 -0.112140947162E+03 -0.18830E-03 -0.29648E-06 168 0.766E-03 0.219E-03
DAV: 6 -0.112140933159E+03 0.14003E-04 -0.49562E-07 160 0.325E-03 0.111E-03
DAV: 7 -0.112140944252E+03 -0.11093E-04 -0.25665E-07 184 0.211E-03 0.551E-04
DAV: 8 -0.112140946754E+03 -0.25024E-05 -0.60450E-08 224 0.108E-03
145 F= -.11214095E+03 E0= -.11214288E+03 d E =-.289932E-02 mag= 2.0000
curvature: -3.39 expect dE=-0.208E-01 dE for cont linesearch -0.170E-06
trial: gam= 0.55348 g(F)= 0.614E-02 g(S)= 0.000E+00 ort = 0.863E-04 (trialstep = 0.326E+00)
search vector abs. value= 0.518E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112139521705E+03 0.14225E-02 -0.26984E-01 208 0.202E+00 0.131E-01
DAV: 2 -0.112141376456E+03 -0.18548E-02 -0.51284E-03 220 0.256E-01 0.790E-02
DAV: 3 -0.112142018330E+03 -0.64187E-03 -0.17095E-04 232 0.521E-02 0.414E-02
DAV: 4 -0.112141791723E+03 0.22661E-03 -0.71741E-05 232 0.333E-02 0.131E-02
DAV: 5 -0.112142480619E+03 -0.68890E-03 -0.11867E-05 192 0.158E-02 0.636E-03
DAV: 6 -0.112142472234E+03 0.83847E-05 -0.26606E-06 176 0.665E-03
146 F= -.11214247E+03 E0= -.11214440E+03 d E =-.152548E-02 mag= 2.0000
trial-energy change: -0.001525 1 .order -0.001575 -0.002016 -0.001135
step: 0.7449(harm= 0.7449) dis= 0.01451 next Energy= -112.143252 (dE=-0.231E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112139219884E+03 0.32607E-02 -0.44704E-01 208 0.260E+00 0.169E-01
DAV: 2 -0.112141758239E+03 -0.25384E-02 -0.85347E-03 232 0.330E-01 0.102E-01
DAV: 3 -0.112142570637E+03 -0.81240E-03 -0.26812E-04 224 0.662E-02 0.534E-02
DAV: 4 -0.112142308822E+03 0.26182E-03 -0.12011E-04 228 0.425E-02 0.179E-02
DAV: 5 -0.112143233511E+03 -0.92469E-03 -0.18413E-05 192 0.195E-02 0.820E-03
DAV: 6 -0.112143181955E+03 0.51555E-04 -0.45917E-06 172 0.866E-03 0.356E-03
DAV: 7 -0.112143284915E+03 -0.10296E-03 -0.10093E-06 184 0.445E-03 0.182E-03
DAV: 8 -0.112143272937E+03 0.11978E-04 -0.57546E-07 200 0.347E-03 0.793E-04
DAV: 9 -0.112143309740E+03 -0.36803E-04 -0.19321E-07 196 0.185E-03 0.574E-04
DAV: 10 -0.112143311712E+03 -0.19718E-05 -0.93518E-08 224 0.118E-03
147 F= -.11214331E+03 E0= -.11214524E+03 d E =-.236496E-02 mag= 2.0000
curvature: -3.12 expect dE=-0.241E-01 dE for cont linesearch -0.657E-09
trial: gam= 1.26664 g(F)= 0.774E-02 g(S)= 0.000E+00 ort =-0.330E-05 (trialstep = 0.234E+00)
search vector abs. value= 0.908E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112141810071E+03 0.14997E-02 -0.23931E-01 212 0.189E+00 0.123E-01
DAV: 2 -0.112143567653E+03 -0.17576E-02 -0.43687E-03 224 0.235E-01 0.771E-02
DAV: 3 -0.112144146387E+03 -0.57873E-03 -0.16311E-04 232 0.523E-02 0.392E-02
DAV: 4 -0.112144024830E+03 0.12156E-03 -0.78486E-05 228 0.332E-02 0.134E-02
DAV: 5 -0.112144658717E+03 -0.63389E-03 -0.10955E-05 204 0.161E-02 0.667E-03
DAV: 6 -0.112144600910E+03 0.57807E-04 -0.58434E-06 168 0.107E-02 0.316E-03
DAV: 7 -0.112144679965E+03 -0.79055E-04 -0.11238E-06 192 0.481E-03 0.195E-03
DAV: 8 -0.112144664038E+03 0.15927E-04 -0.69848E-07 200 0.395E-03 0.863E-04
DAV: 9 -0.112144702867E+03 -0.38829E-04 -0.19482E-07 192 0.201E-03 0.608E-04
DAV: 10 -0.112144705235E+03 -0.23676E-05 -0.47867E-08 224 0.103E-03
148 F= -.11214471E+03 E0= -.11214664E+03 d E =-.139352E-02 mag= 2.0000
trial-energy change: -0.001394 1 .order -0.001367 -0.001806 -0.000928
step: 0.4804(harm= 0.4804) dis= 0.01150 next Energy= -112.145169 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112142130923E+03 0.25719E-02 -0.26731E-01 208 0.199E+00 0.130E-01
DAV: 2 -0.112144010553E+03 -0.18796E-02 -0.48923E-03 224 0.248E-01 0.815E-02
DAV: 3 -0.112144617896E+03 -0.60734E-03 -0.17283E-04 224 0.549E-02 0.414E-02
DAV: 4 -0.112144500552E+03 0.11734E-03 -0.89615E-05 236 0.350E-02 0.149E-02
DAV: 5 -0.112145182597E+03 -0.68204E-03 -0.12090E-05 200 0.172E-02 0.708E-03
DAV: 6 -0.112145102339E+03 0.80257E-04 -0.69176E-06 168 0.115E-02 0.340E-03
DAV: 7 -0.112145197380E+03 -0.95041E-04 -0.13140E-06 192 0.530E-03 0.209E-03
DAV: 8 -0.112145177410E+03 0.19970E-04 -0.92888E-07 200 0.442E-03 0.102E-03
DAV: 9 -0.112145219285E+03 -0.41875E-04 -0.22684E-07 192 0.223E-03 0.711E-04
DAV: 10 -0.112145221885E+03 -0.26004E-05 -0.73652E-08 200 0.129E-03
149 F= -.11214522E+03 E0= -.11214715E+03 d E =-.191017E-02 mag= 2.0000
curvature: -2.82 expect dE=-0.148E-01 dE for cont linesearch -0.222E-06
trial: gam= 0.66153 g(F)= 0.526E-02 g(S)= 0.000E+00 ort = 0.844E-04 (trialstep = 0.283E+00)
search vector abs. value= 0.451E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112143834121E+03 0.13852E-02 -0.19396E-01 208 0.172E+00 0.109E-01
DAV: 2 -0.112145379983E+03 -0.15459E-02 -0.37071E-03 232 0.218E-01 0.692E-02
DAV: 3 -0.112145995019E+03 -0.61504E-03 -0.11459E-04 216 0.456E-02 0.377E-02
DAV: 4 -0.112145779700E+03 0.21532E-03 -0.66870E-05 224 0.321E-02 0.135E-02
DAV: 5 -0.112146325249E+03 -0.54555E-03 -0.11616E-05 208 0.161E-02 0.639E-03
DAV: 6 -0.112146292312E+03 0.32937E-04 -0.47602E-06 168 0.939E-03 0.301E-03
DAV: 7 -0.112146348956E+03 -0.56644E-04 -0.93785E-07 200 0.440E-03 0.177E-03
DAV: 8 -0.112146339725E+03 0.92315E-05 -0.56410E-07 200 0.340E-03
150 F= -.11214634E+03 E0= -.11214827E+03 d E =-.111784E-02 mag= 2.0000
trial-energy change: -0.001118 1 .order -0.001125 -0.001504 -0.000747
step: 0.5618(harm= 0.5618) dis= 0.00954 next Energy= -112.146715 (dE=-0.149E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112144248900E+03 0.21001E-02 -0.18847E-01 208 0.169E+00 0.107E-01
DAV: 2 -0.112145777180E+03 -0.15283E-02 -0.36107E-03 232 0.216E-01 0.683E-02
DAV: 3 -0.112146383282E+03 -0.60610E-03 -0.11102E-04 212 0.449E-02 0.372E-02
DAV: 4 -0.112146168501E+03 0.21478E-03 -0.66118E-05 224 0.320E-02 0.134E-02
DAV: 5 -0.112146708814E+03 -0.54031E-03 -0.11390E-05 196 0.161E-02 0.638E-03
DAV: 6 -0.112146674268E+03 0.34545E-04 -0.50453E-06 164 0.969E-03 0.306E-03
DAV: 7 -0.112146731912E+03 -0.57643E-04 -0.98655E-07 192 0.449E-03 0.185E-03
DAV: 8 -0.112146719743E+03 0.12169E-04 -0.59740E-07 184 0.352E-03 0.940E-04
DAV: 9 -0.112146749437E+03 -0.29694E-04 -0.16309E-07 208 0.190E-03 0.669E-04
DAV: 10 -0.112146751035E+03 -0.15978E-05 -0.91101E-08 208 0.144E-03
151 F= -.11214675E+03 E0= -.11214868E+03 d E =-.152915E-02 mag= 2.0000
curvature: -2.38 expect dE=-0.109E-01 dE for cont linesearch -0.266E-07
trial: gam= 0.88046 g(F)= 0.457E-02 g(S)= 0.000E+00 ort =-0.224E-04 (trialstep = 0.339E+00)
search vector abs. value= 0.395E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112144826453E+03 0.19230E-02 -0.26486E-01 208 0.200E+00 0.126E-01
DAV: 2 -0.112146679799E+03 -0.18533E-02 -0.50497E-03 232 0.251E-01 0.780E-02
DAV: 3 -0.112147347865E+03 -0.66807E-03 -0.15198E-04 220 0.541E-02 0.413E-02
DAV: 4 -0.112147114288E+03 0.23358E-03 -0.91896E-05 232 0.380E-02 0.137E-02
DAV: 5 -0.112147779486E+03 -0.66520E-03 -0.13826E-05 200 0.168E-02 0.734E-03
DAV: 6 -0.112147759088E+03 0.20398E-04 -0.41768E-06 176 0.834E-03 0.324E-03
DAV: 7 -0.112147823226E+03 -0.64137E-04 -0.11248E-06 192 0.440E-03 0.159E-03
DAV: 8 -0.112147818234E+03 0.49916E-05 -0.32318E-07 192 0.239E-03
152 F= -.11214782E+03 E0= -.11214975E+03 d E =-.106720E-02 mag= 2.0000
trial-energy change: -0.001067 1 .order -0.001066 -0.001543 -0.000590
step: 0.5484(harm= 0.5484) dis= 0.00897 next Energy= -112.148000 (dE=-0.125E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112146295672E+03 0.15276E-02 -0.10153E-01 216 0.124E+00 0.779E-02
DAV: 2 -0.112147367343E+03 -0.10717E-02 -0.19373E-03 240 0.155E-01 0.483E-02
DAV: 3 -0.112147769981E+03 -0.40264E-03 -0.58226E-05 224 0.337E-02 0.256E-02
DAV: 4 -0.112147611460E+03 0.15852E-03 -0.35453E-05 232 0.238E-02 0.849E-03
DAV: 5 -0.112148008830E+03 -0.39737E-03 -0.52847E-06 172 0.109E-02 0.451E-03
DAV: 6 -0.112147996354E+03 0.12475E-04 -0.18845E-06 168 0.573E-03 0.198E-03
DAV: 7 -0.112148031236E+03 -0.34881E-04 -0.47246E-07 184 0.293E-03 0.102E-03
DAV: 8 -0.112148030611E+03 0.62471E-06 -0.13839E-07 224 0.159E-03
153 F= -.11214803E+03 E0= -.11214996E+03 d E =-.127958E-02 mag= 2.0000
curvature: -2.38 expect dE=-0.929E-02 dE for cont linesearch -0.165E-06
trial: gam= 0.82114 g(F)= 0.391E-02 g(S)= 0.000E+00 ort = 0.524E-04 (trialstep = 0.381E+00)
search vector abs. value= 0.306E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112146164569E+03 0.18667E-02 -0.27924E-01 208 0.206E+00 0.129E-01
DAV: 2 -0.112148077403E+03 -0.19128E-02 -0.54977E-03 232 0.259E-01 0.776E-02
DAV: 3 -0.112148787120E+03 -0.70972E-03 -0.13946E-04 224 0.533E-02 0.419E-02
DAV: 4 -0.112148424742E+03 0.36238E-03 -0.93568E-05 240 0.400E-02 0.136E-02
DAV: 5 -0.112149172596E+03 -0.74785E-03 -0.16209E-05 192 0.200E-02 0.764E-03
DAV: 6 -0.112149154849E+03 0.17747E-04 -0.85217E-06 192 0.127E-02 0.391E-03
DAV: 7 -0.112149211971E+03 -0.57121E-04 -0.12742E-06 208 0.512E-03 0.259E-03
DAV: 8 -0.112149183014E+03 0.28956E-04 -0.10606E-06 180 0.453E-03 0.130E-03
DAV: 9 -0.112149232365E+03 -0.49351E-04 -0.26823E-07 192 0.268E-03 0.849E-04
DAV: 10 -0.112149235593E+03 -0.32279E-05 -0.10643E-07 232 0.159E-03
154 F= -.11214924E+03 E0= -.11215117E+03 d E =-.120498E-02 mag= 2.0000
trial-energy change: -0.001205 1 .order -0.001191 -0.001504 -0.000878
step: 0.9144(harm= 0.9144) dis= 0.01260 next Energy= -112.149837 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112145250249E+03 0.39821E-02 -0.54916E-01 208 0.289E+00 0.181E-01
DAV: 2 -0.112148144630E+03 -0.28944E-02 -0.10817E-02 224 0.363E-01 0.109E-01
DAV: 3 -0.112149150489E+03 -0.10059E-02 -0.27455E-04 224 0.748E-02 0.590E-02
DAV: 4 -0.112148644034E+03 0.50645E-03 -0.18377E-04 232 0.559E-02 0.191E-02
DAV: 5 -0.112149713723E+03 -0.10697E-02 -0.33046E-05 216 0.277E-02 0.107E-02
DAV: 6 -0.112149693738E+03 0.19984E-04 -0.14162E-05 184 0.164E-02 0.538E-03
DAV: 7 -0.112149772568E+03 -0.78829E-04 -0.20436E-06 192 0.660E-03 0.346E-03
DAV: 8 -0.112149750450E+03 0.22118E-04 -0.18928E-06 180 0.592E-03 0.173E-03
DAV: 9 -0.112149815649E+03 -0.65199E-04 -0.44675E-07 192 0.341E-03 0.113E-03
DAV: 10 -0.112149818750E+03 -0.31010E-05 -0.21282E-07 232 0.228E-03
155 F= -.11214982E+03 E0= -.11215175E+03 d E =-.178814E-02 mag= 2.0000
curvature: -3.55 expect dE=-0.213E-01 dE for cont linesearch -0.488E-06
trial: gam= 1.60858 g(F)= 0.601E-02 g(S)= 0.000E+00 ort =-0.649E-04 (trialstep = 0.176E+00)
search vector abs. value= 0.851E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112148517756E+03 0.12979E-02 -0.16331E-01 208 0.158E+00 0.101E-01
DAV: 2 -0.112149886272E+03 -0.13685E-02 -0.31017E-03 232 0.196E-01 0.590E-02
DAV: 3 -0.112150449380E+03 -0.56311E-03 -0.94430E-05 236 0.429E-02 0.323E-02
DAV: 4 -0.112150197317E+03 0.25206E-03 -0.49844E-05 224 0.294E-02 0.113E-02
DAV: 5 -0.112150718228E+03 -0.52091E-03 -0.77838E-06 176 0.144E-02 0.560E-03
DAV: 6 -0.112150700159E+03 0.18069E-04 -0.49814E-06 176 0.101E-02 0.281E-03
DAV: 7 -0.112150738395E+03 -0.38236E-04 -0.77389E-07 192 0.404E-03 0.194E-03
DAV: 8 -0.112150726277E+03 0.12117E-04 -0.63256E-07 176 0.378E-03 0.797E-04
DAV: 9 -0.112150757428E+03 -0.31151E-04 -0.16863E-07 192 0.186E-03 0.603E-04
DAV: 10 -0.112150761114E+03 -0.36858E-05 -0.33246E-08 216 0.834E-04
156 F= -.11215076E+03 E0= -.11215269E+03 d E =-.942364E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000942 1 .order -0.000923 -0.001037 -0.000809
step: 0.7021(harm= 0.7999) dis= 0.01584 next Energy= -112.152181 (dE=-0.236E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112143926817E+03 0.68306E-02 -0.14698E+00 208 0.475E+00 0.305E-01
DAV: 2 -0.112149270558E+03 -0.53437E-02 -0.27865E-02 232 0.588E-01 0.177E-01
DAV: 3 -0.112150971617E+03 -0.17011E-02 -0.83464E-04 224 0.126E-01 0.970E-02
DAV: 4 -0.112150285616E+03 0.68600E-03 -0.44949E-04 240 0.874E-02 0.336E-02
DAV: 5 -0.112151990649E+03 -0.17050E-02 -0.72054E-05 224 0.398E-02 0.168E-02
DAV: 6 -0.112151906158E+03 0.84490E-04 -0.38230E-05 232 0.267E-02 0.889E-03
DAV: 7 -0.112152080885E+03 -0.17473E-03 -0.40056E-06 200 0.102E-02 0.560E-03
DAV: 8 -0.112152038626E+03 0.42259E-04 -0.65811E-06 184 0.107E-02 0.265E-03
DAV: 9 -0.112152149486E+03 -0.11086E-03 -0.96153E-07 192 0.459E-03 0.174E-03
DAV: 10 -0.112152164325E+03 -0.14838E-04 -0.31174E-07 208 0.266E-03 0.790E-04
DAV: 11 -0.112152174397E+03 -0.10072E-04 -0.31332E-07 176 0.228E-03 0.534E-04
DAV: 12 -0.112152180945E+03 -0.65484E-05 -0.12882E-07 216 0.124E-03
157 F= -.11215218E+03 E0= -.11215411E+03 d E =-.236220E-02 mag= 2.0000
curvature: -5.62 expect dE=-0.426E-01 dE for cont linesearch -0.315E-04
trial: gam= 1.11327 g(F)= 0.758E-02 g(S)= 0.000E+00 ort = 0.691E-03 (trialstep = 0.209E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112150455382E+03 0.17190E-02 -0.30578E-01 224 0.218E+00 0.141E-01
DAV: 2 -0.112152422827E+03 -0.19674E-02 -0.59709E-03 220 0.275E-01 0.813E-02
DAV: 3 -0.112153238931E+03 -0.81610E-03 -0.16315E-04 224 0.544E-02 0.458E-02
DAV: 4 -0.112152820144E+03 0.41879E-03 -0.10687E-04 236 0.441E-02 0.162E-02
DAV: 5 -0.112153624018E+03 -0.80387E-03 -0.18451E-05 200 0.205E-02 0.832E-03
DAV: 6 -0.112153573977E+03 0.50041E-04 -0.96465E-06 176 0.144E-02 0.416E-03
DAV: 7 -0.112153623018E+03 -0.49041E-04 -0.19335E-06 208 0.584E-03 0.280E-03
DAV: 8 -0.112153614809E+03 0.82090E-05 -0.73620E-07 184 0.428E-03
158 F= -.11215361E+03 E0= -.11215555E+03 d E =-.143386E-02 mag= 2.0000
trial-energy change: -0.001434 1 .order -0.001456 -0.001741 -0.001170
step: 0.6365(harm= 0.6365) dis= 0.01711 next Energy= -112.154837 (dE=-0.266E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112147267167E+03 0.63559E-02 -0.12873E+00 208 0.448E+00 0.292E-01
DAV: 2 -0.112152161756E+03 -0.48946E-02 -0.25172E-02 228 0.564E-01 0.167E-01
DAV: 3 -0.112153829410E+03 -0.16677E-02 -0.68265E-04 216 0.111E-01 0.946E-02
DAV: 4 -0.112153008081E+03 0.82133E-03 -0.45034E-04 240 0.905E-02 0.334E-02
DAV: 5 -0.112154757129E+03 -0.17490E-02 -0.78728E-05 224 0.405E-02 0.174E-02
DAV: 6 -0.112154631623E+03 0.12551E-03 -0.42155E-05 216 0.288E-02 0.933E-03
DAV: 7 -0.112154761838E+03 -0.13021E-03 -0.51255E-06 208 0.101E-02 0.597E-03
DAV: 8 -0.112154758176E+03 0.36620E-05 -0.49834E-06 192 0.951E-03
159 F= -.11215476E+03 E0= -.11215669E+03 d E =-.257723E-02 mag= 2.0000
curvature: -4.37 expect dE=-0.387E-01 dE for cont linesearch -0.248E-08
trial: gam= 1.37664 g(F)= 0.885E-02 g(S)= 0.000E+00 ort = 0.806E-05 (trialstep = 0.149E+00)
search vector abs. value= 0.226E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112152856351E+03 0.19055E-02 -0.28278E-01 208 0.209E+00 0.130E-01
DAV: 2 -0.112154802031E+03 -0.19457E-02 -0.54656E-03 240 0.260E-01 0.780E-02
DAV: 3 -0.112155530253E+03 -0.72822E-03 -0.13973E-04 224 0.493E-02 0.422E-02
DAV: 4 -0.112155178035E+03 0.35222E-03 -0.79307E-05 216 0.379E-02 0.129E-02
DAV: 5 -0.112155980400E+03 -0.80237E-03 -0.15911E-05 200 0.181E-02 0.690E-03
DAV: 6 -0.112155967030E+03 0.13369E-04 -0.34893E-06 176 0.915E-03 0.355E-03
DAV: 7 -0.112156004126E+03 -0.37096E-04 -0.13647E-06 184 0.476E-03 0.200E-03
DAV: 8 -0.112156001488E+03 0.26388E-05 -0.37153E-07 192 0.264E-03
160 F= -.11215600E+03 E0= -.11215793E+03 d E =-.124331E-02 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001243 1 .order -0.001158 -0.001322 -0.000994
step: 0.5965(harm= 0.6008) dis= 0.02066 next Energy= -112.157421 (dE=-0.266E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112145511632E+03 0.10492E-01 -0.25434E+00 208 0.628E+00 0.390E-01
DAV: 2 -0.112153510789E+03 -0.79992E-02 -0.49072E-02 240 0.777E-01 0.234E-01
DAV: 3 -0.112155675846E+03 -0.21651E-02 -0.12293E-03 224 0.145E-01 0.127E-01
DAV: 4 -0.112154743069E+03 0.93278E-03 -0.69370E-04 232 0.111E-01 0.385E-02
DAV: 5 -0.112157366973E+03 -0.26239E-02 -0.13843E-04 220 0.498E-02 0.207E-02
DAV: 6 -0.112157328189E+03 0.38784E-04 -0.29346E-05 208 0.254E-02 0.107E-02
DAV: 7 -0.112157474108E+03 -0.14592E-03 -0.62179E-06 208 0.989E-03 0.579E-03
DAV: 8 -0.112157467364E+03 0.67438E-05 -0.26306E-06 176 0.722E-03
161 F= -.11215747E+03 E0= -.11215940E+03 d E =-.270919E-02 mag= 2.0000
curvature: -7.66 expect dE=-0.673E-01 dE for cont linesearch -0.652E-05
trial: gam= 0.76525 g(F)= 0.879E-02 g(S)= 0.000E+00 ort = 0.439E-03 (trialstep = 0.239E+00)
search vector abs. value= 0.142E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112155177388E+03 0.22967E-02 -0.44602E-01 208 0.261E+00 0.167E-01
DAV: 2 -0.112157727849E+03 -0.25505E-02 -0.87205E-03 232 0.328E-01 0.990E-02
DAV: 3 -0.112158587576E+03 -0.85973E-03 -0.20475E-04 224 0.620E-02 0.537E-02
DAV: 4 -0.112158134280E+03 0.45330E-03 -0.14971E-04 232 0.490E-02 0.165E-02
DAV: 5 -0.112159205436E+03 -0.10712E-02 -0.25761E-05 192 0.230E-02 0.929E-03
DAV: 6 -0.112159119905E+03 0.85531E-04 -0.85415E-06 160 0.124E-02 0.452E-03
DAV: 7 -0.112159218056E+03 -0.98152E-04 -0.19943E-06 200 0.594E-03 0.268E-03
DAV: 8 -0.112159208535E+03 0.95216E-05 -0.71836E-07 192 0.421E-03
162 F= -.11215921E+03 E0= -.11216114E+03 d E =-.174117E-02 mag= 2.0000
trial-energy change: -0.001741 1 .order -0.001672 -0.002178 -0.001165
step: 0.4008(harm= 0.5133) dis= 0.01034 next Energy= -112.159627 (dE=-0.216E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112157195071E+03 0.20230E-02 -0.20627E-01 208 0.178E+00 0.114E-01
DAV: 2 -0.112158791058E+03 -0.15960E-02 -0.40384E-03 232 0.224E-01 0.673E-02
DAV: 3 -0.112159363886E+03 -0.57283E-03 -0.95018E-05 224 0.425E-02 0.365E-02
DAV: 4 -0.112159044028E+03 0.31986E-03 -0.69928E-05 232 0.338E-02 0.113E-02
DAV: 5 -0.112159763342E+03 -0.71931E-03 -0.12367E-05 188 0.163E-02 0.636E-03
DAV: 6 -0.112159701805E+03 0.61537E-04 -0.40237E-06 172 0.855E-03 0.312E-03
DAV: 7 -0.112159763650E+03 -0.61846E-04 -0.95958E-07 192 0.406E-03 0.185E-03
DAV: 8 -0.112159762299E+03 0.13514E-05 -0.35517E-07 200 0.294E-03
163 F= -.11215976E+03 E0= -.11216169E+03 d E =-.229494E-02 mag= 2.0000
curvature: -3.32 expect dE=-0.127E-01 dE for cont linesearch -0.798E-04
ZBRENT: increasing intervall
opt : 0.7253 next Energy= -112.159375 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112153497448E+03 0.62662E-02 -0.82464E-01 208 0.355E+00 0.227E-01
DAV: 2 -0.112157240392E+03 -0.37429E-02 -0.16131E-02 224 0.447E-01 0.134E-01
DAV: 3 -0.112158414239E+03 -0.11738E-02 -0.37567E-04 224 0.838E-02 0.732E-02
DAV: 4 -0.112157796244E+03 0.61800E-03 -0.27678E-04 232 0.666E-02 0.226E-02
DAV: 5 -0.112159297985E+03 -0.15017E-02 -0.48202E-05 220 0.302E-02 0.127E-02
DAV: 6 -0.112159143808E+03 0.15418E-03 -0.14575E-05 188 0.158E-02 0.636E-03
DAV: 7 -0.112159304231E+03 -0.16042E-03 -0.24530E-06 192 0.679E-03 0.366E-03
DAV: 8 -0.112159307400E+03 -0.31693E-05 -0.16566E-06 172 0.591E-03
164 F= -.11215931E+03 E0= -.11216124E+03 d E =-.184004E-02 mag= 2.0000
curvature: 16.11 expect dE= 0.232E+00 dE for cont linesearch 0.191E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5016 next Energy= -112.159855 (dE=-0.239E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112156046033E+03 0.32582E-02 -0.39209E-01 208 0.245E+00 0.156E-01
DAV: 2 -0.112158461443E+03 -0.24154E-02 -0.76648E-03 232 0.308E-01 0.925E-02
DAV: 3 -0.112159265328E+03 -0.80388E-03 -0.19332E-04 232 0.590E-02 0.500E-02
DAV: 4 -0.112158855365E+03 0.40996E-03 -0.13139E-04 248 0.460E-02 0.147E-02
DAV: 5 -0.112159807653E+03 -0.95229E-03 -0.22815E-05 208 0.208E-02 0.867E-03
DAV: 6 -0.112159771996E+03 0.35657E-04 -0.71147E-06 200 0.110E-02 0.416E-03
DAV: 7 -0.112159845780E+03 -0.73783E-04 -0.16098E-06 208 0.537E-03 0.237E-03
DAV: 8 -0.112159830751E+03 0.15029E-04 -0.58368E-07 192 0.379E-03 0.979E-04
DAV: 9 -0.112159878301E+03 -0.47551E-04 -0.25948E-07 224 0.232E-03 0.545E-04
DAV: 10 -0.112159878167E+03 0.13404E-06 -0.53969E-08 216 0.110E-03
165 F= -.11215988E+03 E0= -.11216181E+03 d E =-.241080E-02 mag= 2.0000
curvature: -0.79 expect dE=-0.448E-02 dE for cont linesearch -0.299E-10
trial: gam= 0.71378 g(F)= 0.571E-02 g(S)= 0.000E+00 ort =-0.232E-05 (trialstep = 0.291E+00)
search vector abs. value= 0.779E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112157785903E+03 0.20924E-02 -0.37224E-01 216 0.238E+00 0.151E-01
DAV: 2 -0.112159961863E+03 -0.21760E-02 -0.70503E-03 220 0.295E-01 0.900E-02
DAV: 3 -0.112160787300E+03 -0.82544E-03 -0.20844E-04 240 0.628E-02 0.490E-02
DAV: 4 -0.112160448948E+03 0.33835E-03 -0.10366E-04 252 0.400E-02 0.161E-02
DAV: 5 -0.112161218103E+03 -0.76915E-03 -0.16748E-05 192 0.194E-02 0.787E-03
DAV: 6 -0.112161214271E+03 0.38314E-05 -0.72300E-06 176 0.111E-02
166 F= -.11216121E+03 E0= -.11216315E+03 d E =-.133610E-02 mag= 2.0000
trial-energy change: -0.001336 1 .order -0.001441 -0.001663 -0.001220
step: 1.0933(harm= 1.0933) dis= 0.02396 next Energy= -112.162999 (dE=-0.312E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112150421393E+03 0.10797E-01 -0.28239E+00 208 0.655E+00 0.421E-01
DAV: 2 -0.112158766063E+03 -0.83447E-02 -0.53768E-02 232 0.815E-01 0.249E-01
DAV: 3 -0.112161029743E+03 -0.22637E-02 -0.14614E-03 220 0.171E-01 0.137E-01
DAV: 4 -0.112160220335E+03 0.80941E-03 -0.81178E-04 224 0.111E-01 0.477E-02
DAV: 5 -0.112162559857E+03 -0.23395E-02 -0.13199E-04 224 0.517E-02 0.222E-02
DAV: 6 -0.112162431626E+03 0.12823E-03 -0.50566E-05 216 0.282E-02 0.110E-02
DAV: 7 -0.112162749094E+03 -0.31747E-03 -0.58744E-06 192 0.131E-02 0.624E-03
DAV: 8 -0.112162702744E+03 0.46350E-04 -0.94430E-06 176 0.124E-02 0.441E-03
DAV: 9 -0.112162817896E+03 -0.11515E-03 -0.17010E-06 192 0.696E-03 0.253E-03
DAV: 10 -0.112162823590E+03 -0.56932E-05 -0.15968E-06 208 0.557E-03
167 F= -.11216282E+03 E0= -.11216476E+03 d E =-.294542E-02 mag= 2.0000
curvature: -7.46 expect dE=-0.489E-01 dE for cont linesearch -0.169E-05
trial: gam= 1.06187 g(F)= 0.656E-02 g(S)= 0.000E+00 ort =-0.133E-03 (trialstep = 0.374E+00)
search vector abs. value= 0.942E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112159066482E+03 0.37514E-02 -0.80444E-01 208 0.354E+00 0.235E-01
DAV: 2 -0.112162481898E+03 -0.34154E-02 -0.16240E-02 232 0.454E-01 0.129E-01
DAV: 3 -0.112163743567E+03 -0.12617E-02 -0.39668E-04 224 0.833E-02 0.729E-02
DAV: 4 -0.112163124530E+03 0.61904E-03 -0.23068E-04 240 0.625E-02 0.253E-02
DAV: 5 -0.112164375128E+03 -0.12506E-02 -0.46126E-05 240 0.287E-02 0.114E-02
DAV: 6 -0.112164242305E+03 0.13282E-03 -0.48362E-06 176 0.965E-03 0.543E-03
DAV: 7 -0.112164393847E+03 -0.15154E-03 -0.19334E-06 192 0.651E-03 0.227E-03
DAV: 8 -0.112164409944E+03 -0.16097E-04 -0.64005E-07 184 0.376E-03 0.104E-03
DAV: 9 -0.112164431721E+03 -0.21777E-04 -0.29856E-07 216 0.251E-03 0.642E-04
DAV: 10 -0.112164440017E+03 -0.82968E-05 -0.16321E-07 176 0.187E-03
168 F= -.11216444E+03 E0= -.11216637E+03 d E =-.161643E-02 mag= 2.0000
trial-energy change: -0.001616 1 .order -0.001661 -0.002399 -0.000922
step: 0.7342(harm= 0.6071) dis= 0.01695 next Energy= -112.164845 (dE=-0.202E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112159477944E+03 0.49538E-02 -0.74775E-01 216 0.341E+00 0.227E-01
DAV: 2 -0.112162717025E+03 -0.32391E-02 -0.15084E-02 224 0.438E-01 0.124E-01
DAV: 3 -0.112163923592E+03 -0.12066E-02 -0.36789E-04 212 0.806E-02 0.702E-02
DAV: 4 -0.112163309545E+03 0.61405E-03 -0.21332E-04 232 0.603E-02 0.244E-02
DAV: 5 -0.112164501832E+03 -0.11923E-02 -0.43281E-05 240 0.277E-02 0.110E-02
DAV: 6 -0.112164371256E+03 0.13058E-03 -0.40988E-06 160 0.893E-03 0.526E-03
DAV: 7 -0.112164511869E+03 -0.14061E-03 -0.18093E-06 184 0.627E-03 0.214E-03
DAV: 8 -0.112164535616E+03 -0.23747E-04 -0.56931E-07 188 0.358E-03 0.102E-03
DAV: 9 -0.112164550666E+03 -0.15051E-04 -0.28181E-07 208 0.254E-03 0.642E-04
DAV: 10 -0.112164560848E+03 -0.10182E-04 -0.16973E-07 184 0.196E-03 0.469E-04
DAV: 11 -0.112164569905E+03 -0.90566E-05 -0.18319E-07 208 0.196E-03
169 F= -.11216457E+03 E0= -.11216650E+03 d E =-.174632E-02 mag= 2.0000
curvature: -3.13 expect dE=-0.191E-01 dE for cont linesearch -0.611E-04
ZBRENT: interpolating
opt : 0.6064 next Energy= -112.164657 (dE=-0.183E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112163171737E+03 0.13891E-02 -0.94155E-02 232 0.121E+00 0.803E-02
DAV: 2 -0.112164132294E+03 -0.96056E-03 -0.19066E-03 232 0.156E-01 0.440E-02
DAV: 3 -0.112164510185E+03 -0.37789E-03 -0.47442E-05 240 0.287E-02 0.248E-02
DAV: 4 -0.112164313076E+03 0.19711E-03 -0.26777E-05 232 0.214E-02 0.873E-03
DAV: 5 -0.112164676390E+03 -0.36331E-03 -0.52059E-06 216 0.102E-02 0.374E-03
DAV: 6 -0.112164647218E+03 0.29173E-04 -0.90513E-07 184 0.400E-03 0.180E-03
DAV: 7 -0.112164681681E+03 -0.34463E-04 -0.28978E-07 200 0.235E-03 0.810E-04
DAV: 8 -0.112164680899E+03 0.78224E-06 -0.10200E-07 208 0.148E-03
170 F= -.11216468E+03 E0= -.11216661E+03 d E =-.185731E-02 mag= 2.0000
curvature: -4.44 expect dE=-0.178E-01 dE for cont linesearch -0.129E-08
trial: gam= 0.58403 g(F)= 0.401E-02 g(S)= 0.000E+00 ort = 0.524E-05 (trialstep = 0.420E+00)
search vector abs. value= 0.361E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112162554575E+03 0.21271E-02 -0.37572E-01 224 0.240E+00 0.148E-01
DAV: 2 -0.112164569642E+03 -0.20151E-02 -0.77597E-03 232 0.314E-01 0.927E-02
DAV: 3 -0.112165317833E+03 -0.74819E-03 -0.26682E-04 224 0.685E-02 0.503E-02
DAV: 4 -0.112164984354E+03 0.33348E-03 -0.12487E-04 252 0.446E-02 0.169E-02
DAV: 5 -0.112165611856E+03 -0.62750E-03 -0.21221E-05 200 0.216E-02 0.887E-03
DAV: 6 -0.112165653740E+03 -0.41885E-04 -0.11105E-05 208 0.135E-02 0.425E-03
DAV: 7 -0.112165691119E+03 -0.37378E-04 -0.17567E-06 196 0.600E-03 0.276E-03
DAV: 8 -0.112165675656E+03 0.15462E-04 -0.11555E-06 196 0.526E-03 0.128E-03
DAV: 9 -0.112165715751E+03 -0.40094E-04 -0.32170E-07 192 0.260E-03 0.847E-04
DAV: 10 -0.112165718327E+03 -0.25759E-05 -0.10039E-07 208 0.148E-03
171 F= -.11216572E+03 E0= -.11216765E+03 d E =-.103743E-02 mag= 2.0000
trial-energy change: -0.001037 1 .order -0.001083 -0.001688 -0.000478
step: 0.6818(harm= 0.5861) dis= 0.00820 next Energy= -112.165856 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112163978680E+03 0.17371E-02 -0.14542E-01 216 0.149E+00 0.918E-02
DAV: 2 -0.112165082664E+03 -0.11040E-02 -0.30142E-03 228 0.195E-01 0.577E-02
DAV: 3 -0.112165530385E+03 -0.44772E-03 -0.97203E-05 212 0.422E-02 0.312E-02
DAV: 4 -0.112165323001E+03 0.20738E-03 -0.48687E-05 232 0.276E-02 0.109E-02
DAV: 5 -0.112165702883E+03 -0.37988E-03 -0.82130E-06 188 0.136E-02 0.553E-03
DAV: 6 -0.112165711909E+03 -0.90261E-05 -0.42060E-06 168 0.833E-03
172 F= -.11216571E+03 E0= -.11216764E+03 d E =-.103101E-02 mag= 2.0000
curvature: -1.76 expect dE=-0.661E-02 dE for cont linesearch -0.223E-04
ZBRENT: interpolating
opt : 0.5842 next Energy= -112.165745 (dE=-0.106E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112165214456E+03 0.48843E-03 -0.20279E-02 232 0.558E-01 0.341E-02
DAV: 2 -0.112165584601E+03 -0.37015E-03 -0.42141E-04 232 0.733E-02 0.217E-02
DAV: 3 -0.112165733244E+03 -0.14864E-03 -0.12078E-05 184 0.161E-02 0.120E-02
DAV: 4 -0.112165659611E+03 0.73633E-04 -0.11325E-05 180 0.139E-02 0.414E-03
DAV: 5 -0.112165796463E+03 -0.13685E-03 -0.24382E-06 204 0.701E-03 0.251E-03
DAV: 6 -0.112165792728E+03 0.37343E-05 -0.99640E-07 208 0.488E-03
173 F= -.11216579E+03 E0= -.11216773E+03 d E =-.111183E-02 mag= 2.0000
curvature: -2.61 expect dE=-0.694E-02 dE for cont linesearch -0.135E-07
trial: gam= 0.66928 g(F)= 0.266E-02 g(S)= 0.000E+00 ort = 0.137E-04 (trialstep = 0.453E+00)
search vector abs. value= 0.189E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112164479621E+03 0.13168E-02 -0.24794E-01 208 0.196E+00 0.119E-01
DAV: 2 -0.112165821422E+03 -0.13418E-02 -0.52737E-03 224 0.260E-01 0.733E-02
DAV: 3 -0.112166305038E+03 -0.48362E-03 -0.19296E-04 240 0.585E-02 0.404E-02
DAV: 4 -0.112166057602E+03 0.24744E-03 -0.85942E-05 224 0.395E-02 0.138E-02
DAV: 5 -0.112166449741E+03 -0.39214E-03 -0.15347E-05 192 0.164E-02 0.778E-03
DAV: 6 -0.112166518531E+03 -0.68790E-04 -0.29035E-06 176 0.667E-03 0.297E-03
DAV: 7 -0.112166533895E+03 -0.15364E-04 -0.94360E-07 200 0.398E-03 0.148E-03
DAV: 8 -0.112166540899E+03 -0.70041E-05 -0.27557E-07 192 0.226E-03
174 F= -.11216654E+03 E0= -.11216847E+03 d E =-.748171E-03 mag= 2.0000
trial-energy change: -0.000748 1 .order -0.000793 -0.001211 -0.000375
step: 0.6567(harm= 0.6567) dis= 0.00597 next Energy= -112.166670 (dE=-0.877E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112165849517E+03 0.68438E-03 -0.50087E-02 220 0.882E-01 0.534E-02
DAV: 2 -0.112166336400E+03 -0.48688E-03 -0.10709E-03 220 0.117E-01 0.329E-02
DAV: 3 -0.112166535779E+03 -0.19938E-03 -0.37419E-05 224 0.265E-02 0.182E-02
DAV: 4 -0.112166424255E+03 0.11152E-03 -0.16177E-05 172 0.179E-02 0.613E-03
DAV: 5 -0.112166593200E+03 -0.16894E-03 -0.38312E-06 172 0.868E-03 0.343E-03
DAV: 6 -0.112166613593E+03 -0.20393E-04 -0.67172E-07 176 0.331E-03 0.153E-03
DAV: 7 -0.112166619686E+03 -0.60926E-05 -0.30060E-07 184 0.212E-03
175 F= -.11216662E+03 E0= -.11216855E+03 d E =-.826958E-03 mag= 2.0000
curvature: -2.32 expect dE=-0.588E-02 dE for cont linesearch -0.709E-08
trial: gam= 0.96375 g(F)= 0.254E-02 g(S)= 0.000E+00 ort =-0.760E-05 (trialstep = 0.465E+00)
search vector abs. value= 0.200E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112165171556E+03 0.14420E-02 -0.28233E-01 208 0.210E+00 0.133E-01
DAV: 2 -0.112166482275E+03 -0.13107E-02 -0.57994E-03 232 0.272E-01 0.784E-02
DAV: 3 -0.112166962252E+03 -0.47998E-03 -0.16563E-04 224 0.543E-02 0.445E-02
DAV: 4 -0.112166693586E+03 0.26867E-03 -0.10322E-04 240 0.407E-02 0.151E-02
DAV: 5 -0.112167139245E+03 -0.44566E-03 -0.17812E-05 200 0.193E-02 0.766E-03
DAV: 6 -0.112167130569E+03 0.86753E-05 -0.69541E-06 192 0.109E-02
176 F= -.11216713E+03 E0= -.11216906E+03 d E =-.510883E-03 mag= 2.0000
trial-energy change: -0.000511 1 .order -0.000597 -0.001176 -0.000018
step: 0.4777(harm= 0.4718) dis= 0.00473 next Energy= -112.167131 (dE=-0.511E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112167144852E+03 -0.56077E-05 -0.22262E-04 232 0.593E-02 0.474E-03
DAV: 2 -0.112167161733E+03 -0.16881E-04 -0.48305E-06 192 0.842E-03 0.230E-03
DAV: 3 -0.112167168672E+03 -0.69392E-05 -0.50759E-07 184 0.294E-03
177 F= -.11216717E+03 E0= -.11216910E+03 d E =-.548986E-03 mag= 2.0000
curvature: -0.54 expect dE=-0.132E-02 dE for cont linesearch -0.190E-07
trial: gam= 0.94311 g(F)= 0.244E-02 g(S)= 0.000E+00 ort =-0.266E-04 (trialstep = 0.463E+00)
search vector abs. value= 0.202E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112165995003E+03 0.11667E-02 -0.29725E-01 216 0.218E+00 0.137E-01
DAV: 2 -0.112167232340E+03 -0.12373E-02 -0.65068E-03 224 0.287E-01 0.769E-02
DAV: 3 -0.112167653708E+03 -0.42137E-03 -0.16337E-04 224 0.536E-02 0.447E-02
DAV: 4 -0.112167407809E+03 0.24590E-03 -0.85828E-05 236 0.394E-02 0.150E-02
DAV: 5 -0.112167799283E+03 -0.39147E-03 -0.18403E-05 216 0.181E-02 0.712E-03
DAV: 6 -0.112167808872E+03 -0.95885E-05 -0.25544E-06 176 0.714E-03
178 F= -.11216781E+03 E0= -.11216974E+03 d E =-.640199E-03 mag= 2.0000
trial-energy change: -0.000640 1 .order -0.000713 -0.001119 -0.000306
step: 0.6379(harm= 0.6379) dis= 0.00694 next Energy= -112.167939 (dE=-0.771E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112167353794E+03 0.44549E-03 -0.42331E-02 220 0.821E-01 0.522E-02
DAV: 2 -0.112167689704E+03 -0.33591E-03 -0.93809E-04 232 0.109E-01 0.289E-02
DAV: 3 -0.112167821894E+03 -0.13219E-03 -0.21991E-05 208 0.202E-02 0.169E-02
DAV: 4 -0.112167732812E+03 0.89082E-04 -0.12412E-05 172 0.157E-02 0.572E-03
DAV: 5 -0.112167860454E+03 -0.12764E-03 -0.37711E-06 184 0.830E-03 0.265E-03
DAV: 6 -0.112167861504E+03 -0.10501E-05 -0.60062E-07 192 0.354E-03
179 F= -.11216786E+03 E0= -.11216979E+03 d E =-.692832E-03 mag= 2.0000
curvature: -2.67 expect dE=-0.756E-02 dE for cont linesearch -0.630E-09
trial: gam= 1.17066 g(F)= 0.283E-02 g(S)= 0.000E+00 ort = 0.218E-05 (trialstep = 0.330E+00)
search vector abs. value= 0.306E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112167200085E+03 0.66037E-03 -0.18857E-01 208 0.172E+00 0.104E-01
DAV: 2 -0.112168138854E+03 -0.93877E-03 -0.38625E-03 228 0.220E-01 0.644E-02
DAV: 3 -0.112168429048E+03 -0.29019E-03 -0.10979E-04 224 0.479E-02 0.355E-02
DAV: 4 -0.112168276929E+03 0.15212E-03 -0.80890E-05 224 0.363E-02 0.130E-02
DAV: 5 -0.112168554164E+03 -0.27723E-03 -0.11775E-05 200 0.174E-02 0.745E-03
DAV: 6 -0.112168560248E+03 -0.60843E-05 -0.11119E-05 192 0.136E-02
180 F= -.11216856E+03 E0= -.11217049E+03 d E =-.698745E-03 mag= 2.0000
trial-energy change: -0.000699 1 .order -0.000752 -0.000934 -0.000571
step: 0.8471(harm= 0.8471) dis= 0.01304 next Energy= -112.169061 (dE=-0.120E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112166447576E+03 0.21066E-02 -0.46371E-01 208 0.269E+00 0.163E-01
DAV: 2 -0.112168202870E+03 -0.17553E-02 -0.94613E-03 224 0.344E-01 0.101E-01
DAV: 3 -0.112168672888E+03 -0.47002E-03 -0.27170E-04 232 0.748E-02 0.554E-02
DAV: 4 -0.112168458449E+03 0.21444E-03 -0.18768E-04 232 0.547E-02 0.200E-02
DAV: 5 -0.112168909508E+03 -0.45106E-03 -0.29149E-05 224 0.263E-02 0.109E-02
DAV: 6 -0.112168931433E+03 -0.21925E-04 -0.18191E-05 200 0.171E-02 0.525E-03
DAV: 7 -0.112168958333E+03 -0.26900E-04 -0.20389E-06 216 0.720E-03 0.325E-03
DAV: 8 -0.112168956972E+03 0.13613E-05 -0.19229E-06 184 0.641E-03
181 F= -.11216896E+03 E0= -.11217089E+03 d E =-.109547E-02 mag= 2.0000
curvature: -4.57 expect dE=-0.102E-01 dE for cont linesearch -0.405E-06
trial: gam= 0.80544 g(F)= 0.224E-02 g(S)= 0.000E+00 ort = 0.520E-04 (trialstep = 0.433E+00)
search vector abs. value= 0.221E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112168088441E+03 0.86989E-03 -0.24606E-01 208 0.196E+00 0.122E-01
DAV: 2 -0.112169166196E+03 -0.10778E-02 -0.49856E-03 232 0.250E-01 0.707E-02
DAV: 3 -0.112169456351E+03 -0.29016E-03 -0.12352E-04 216 0.454E-02 0.385E-02
DAV: 4 -0.112169267463E+03 0.18889E-03 -0.64796E-05 240 0.341E-02 0.107E-02
DAV: 5 -0.112169616802E+03 -0.34934E-03 -0.12993E-05 192 0.155E-02 0.624E-03
DAV: 6 -0.112169630212E+03 -0.13409E-04 -0.25287E-06 184 0.716E-03 0.330E-03
DAV: 7 -0.112169635547E+03 -0.53346E-05 -0.92711E-07 208 0.392E-03
182 F= -.11216964E+03 E0= -.11217157E+03 d E =-.678575E-03 mag= 2.0000
trial-energy change: -0.000679 1 .order -0.000704 -0.000988 -0.000420
step: 0.7541(harm= 0.7541) dis= 0.01145 next Energy= -112.169816 (dE=-0.859E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112168720762E+03 0.90945E-03 -0.13495E-01 208 0.145E+00 0.901E-02
DAV: 2 -0.112169447426E+03 -0.72666E-03 -0.27363E-03 232 0.185E-01 0.523E-02
DAV: 3 -0.112169653394E+03 -0.20597E-03 -0.66973E-05 224 0.334E-02 0.285E-02
DAV: 4 -0.112169513006E+03 0.14039E-03 -0.34648E-05 224 0.249E-02 0.777E-03
DAV: 5 -0.112169766560E+03 -0.25355E-03 -0.70714E-06 172 0.117E-02 0.447E-03
DAV: 6 -0.112169776927E+03 -0.10367E-04 -0.14322E-06 192 0.548E-03 0.238E-03
DAV: 7 -0.112169780609E+03 -0.36821E-05 -0.49548E-07 200 0.295E-03
183 F= -.11216978E+03 E0= -.11217171E+03 d E =-.823637E-03 mag= 2.0000
curvature: -3.66 expect dE=-0.111E-01 dE for cont linesearch -0.620E-07
trial: gam= 1.34915 g(F)= 0.303E-02 g(S)= 0.000E+00 ort = 0.194E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.434E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112169212025E+03 0.56490E-03 -0.16659E-01 208 0.162E+00 0.984E-02
DAV: 2 -0.112170039863E+03 -0.82784E-03 -0.32656E-03 232 0.202E-01 0.574E-02
DAV: 3 -0.112170284066E+03 -0.24420E-03 -0.74033E-05 216 0.363E-02 0.316E-02
DAV: 4 -0.112170117256E+03 0.16681E-03 -0.47906E-05 232 0.283E-02 0.861E-03
DAV: 5 -0.112170404776E+03 -0.28752E-03 -0.92070E-06 196 0.137E-02 0.501E-03
DAV: 6 -0.112170414642E+03 -0.98652E-05 -0.22620E-06 176 0.658E-03
184 F= -.11217041E+03 E0= -.11217235E+03 d E =-.634033E-03 mag= 2.0000
trial-energy change: -0.000634 1 .order -0.000662 -0.000777 -0.000548
step: 0.8608(harm= 0.8608) dis= 0.01622 next Energy= -112.171097 (dE=-0.132E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112167087171E+03 0.33176E-02 -0.95199E-01 208 0.387E+00 0.236E-01
DAV: 2 -0.112169923007E+03 -0.28358E-02 -0.18649E-02 232 0.481E-01 0.137E-01
DAV: 3 -0.112170560660E+03 -0.63765E-03 -0.42123E-04 224 0.861E-02 0.757E-02
DAV: 4 -0.112170170697E+03 0.38996E-03 -0.26625E-04 232 0.673E-02 0.204E-02
DAV: 5 -0.112170926421E+03 -0.75572E-03 -0.57969E-05 232 0.318E-02 0.123E-02
DAV: 6 -0.112170958674E+03 -0.32254E-04 -0.82200E-06 184 0.127E-02 0.608E-03
DAV: 7 -0.112170985530E+03 -0.26856E-04 -0.24666E-06 196 0.689E-03 0.286E-03
DAV: 8 -0.112170994165E+03 -0.86349E-05 -0.98103E-07 188 0.421E-03
185 F= -.11217099E+03 E0= -.11217293E+03 d E =-.121356E-02 mag= 2.0000
curvature: -6.10 expect dE=-0.199E-01 dE for cont linesearch -0.229E-07
trial: gam= 1.03092 g(F)= 0.326E-02 g(S)= 0.000E+00 ort = 0.127E-04 (trialstep = 0.330E+00)
search vector abs. value= 0.494E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112169995065E+03 0.99047E-03 -0.29570E-01 208 0.215E+00 0.129E-01
DAV: 2 -0.112171247375E+03 -0.12523E-02 -0.58336E-03 220 0.270E-01 0.784E-02
DAV: 3 -0.112171562162E+03 -0.31479E-03 -0.15078E-04 212 0.534E-02 0.424E-02
DAV: 4 -0.112171365403E+03 0.19676E-03 -0.10191E-04 220 0.408E-02 0.128E-02
DAV: 5 -0.112171733281E+03 -0.36788E-03 -0.16943E-05 216 0.196E-02 0.771E-03
DAV: 6 -0.112171755183E+03 -0.21901E-04 -0.12433E-05 184 0.144E-02 0.431E-03
DAV: 7 -0.112171773486E+03 -0.18303E-04 -0.16162E-06 224 0.593E-03 0.285E-03
DAV: 8 -0.112171782040E+03 -0.85540E-05 -0.16667E-06 180 0.570E-03
186 F= -.11217178E+03 E0= -.11217371E+03 d E =-.787875E-03 mag= 2.0000
trial-energy change: -0.000788 1 .order -0.000821 -0.001078 -0.000565
step: 0.6923(harm= 0.6923) dis= 0.01259 next Energy= -112.172126 (dE=-0.113E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112170024178E+03 0.17493E-02 -0.35795E-01 208 0.236E+00 0.142E-01
DAV: 2 -0.112171454170E+03 -0.14300E-02 -0.70723E-03 224 0.298E-01 0.863E-02
DAV: 3 -0.112171802701E+03 -0.34853E-03 -0.18238E-04 212 0.588E-02 0.467E-02
DAV: 4 -0.112171587358E+03 0.21534E-03 -0.12495E-04 220 0.452E-02 0.142E-02
DAV: 5 -0.112171998637E+03 -0.41128E-03 -0.20428E-05 204 0.216E-02 0.855E-03
DAV: 6 -0.112172019884E+03 -0.21247E-04 -0.16104E-05 176 0.163E-02 0.487E-03
DAV: 7 -0.112172042008E+03 -0.22124E-04 -0.20684E-06 216 0.668E-03 0.326E-03
DAV: 8 -0.112172050626E+03 -0.86179E-05 -0.21317E-06 176 0.645E-03
187 F= -.11217205E+03 E0= -.11217398E+03 d E =-.105646E-02 mag= 2.0000
curvature: -5.23 expect dE=-0.226E-01 dE for cont linesearch -0.235E-06
trial: gam= 1.33125 g(F)= 0.432E-02 g(S)= 0.000E+00 ort = 0.471E-04 (trialstep = 0.216E+00)
search vector abs. value= 0.920E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112171250875E+03 0.79113E-03 -0.22643E-01 208 0.187E+00 0.114E-01
DAV: 2 -0.112172303734E+03 -0.10529E-02 -0.44510E-03 232 0.236E-01 0.695E-02
DAV: 3 -0.112172572852E+03 -0.26912E-03 -0.10636E-04 232 0.473E-02 0.373E-02
DAV: 4 -0.112172407899E+03 0.16495E-03 -0.86744E-05 228 0.369E-02 0.119E-02
DAV: 5 -0.112172741357E+03 -0.33346E-03 -0.12712E-05 208 0.181E-02 0.733E-03
DAV: 6 -0.112172736244E+03 0.51138E-05 -0.14243E-05 192 0.155E-02
188 F= -.11217274E+03 E0= -.11217467E+03 d E =-.685618E-03 mag= 2.0000
trial-energy change: -0.000686 1 .order -0.000734 -0.000947 -0.000521
step: 0.4803(harm= 0.4803) dis= 0.01195 next Energy= -112.173104 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112171030398E+03 0.17110E-02 -0.33932E-01 208 0.229E+00 0.140E-01
DAV: 2 -0.112172432446E+03 -0.14020E-02 -0.66231E-03 232 0.287E-01 0.850E-02
DAV: 3 -0.112172760729E+03 -0.32828E-03 -0.15895E-04 232 0.571E-02 0.452E-02
DAV: 4 -0.112172582380E+03 0.17835E-03 -0.11453E-04 224 0.421E-02 0.138E-02
DAV: 5 -0.112172990989E+03 -0.40861E-03 -0.17541E-05 200 0.208E-02 0.824E-03
DAV: 6 -0.112173004750E+03 -0.13761E-04 -0.16623E-05 196 0.167E-02 0.493E-03
DAV: 7 -0.112173027596E+03 -0.22846E-04 -0.21519E-06 204 0.741E-03 0.326E-03
DAV: 8 -0.112173032953E+03 -0.53572E-05 -0.24049E-06 172 0.681E-03
189 F= -.11217303E+03 E0= -.11217497E+03 d E =-.982328E-03 mag= 2.0000
curvature: -5.04 expect dE=-0.153E-01 dE for cont linesearch -0.509E-06
trial: gam= 0.76102 g(F)= 0.304E-02 g(S)= 0.000E+00 ort =-0.964E-04 (trialstep = 0.269E+00)
search vector abs. value= 0.562E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112172115643E+03 0.91195E-03 -0.22097E-01 208 0.186E+00 0.115E-01
DAV: 2 -0.112173165291E+03 -0.10496E-02 -0.45430E-03 228 0.238E-01 0.676E-02
DAV: 3 -0.112173442628E+03 -0.27734E-03 -0.11498E-04 240 0.451E-02 0.369E-02
DAV: 4 -0.112173262670E+03 0.17996E-03 -0.80577E-05 228 0.371E-02 0.108E-02
DAV: 5 -0.112173599079E+03 -0.33641E-03 -0.14350E-05 204 0.177E-02 0.714E-03
DAV: 6 -0.112173592653E+03 0.64257E-05 -0.77305E-06 192 0.121E-02
190 F= -.11217359E+03 E0= -.11217553E+03 d E =-.559700E-03 mag= 2.0000
trial-energy change: -0.000560 1 .order -0.000588 -0.000798 -0.000378
step: 0.5115(harm= 0.5115) dis= 0.01060 next Energy= -112.173792 (dE=-0.759E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112172441213E+03 0.11579E-02 -0.18004E-01 208 0.168E+00 0.104E-01
DAV: 2 -0.112173362968E+03 -0.92176E-03 -0.37055E-03 240 0.214E-01 0.609E-02
DAV: 3 -0.112173604738E+03 -0.24177E-03 -0.83834E-05 224 0.401E-02 0.330E-02
DAV: 4 -0.112173451628E+03 0.15311E-03 -0.61402E-05 224 0.315E-02 0.955E-03
DAV: 5 -0.112173749852E+03 -0.29822E-03 -0.10797E-05 192 0.153E-02 0.604E-03
DAV: 6 -0.112173751521E+03 -0.16694E-05 -0.58598E-06 188 0.105E-02
191 F= -.11217375E+03 E0= -.11217568E+03 d E =-.718568E-03 mag= 2.0000
curvature: -4.84 expect dE=-0.116E-01 dE for cont linesearch -0.466E-08
trial: gam= 0.73771 g(F)= 0.239E-02 g(S)= 0.000E+00 ort =-0.736E-05 (trialstep = 0.317E+00)
search vector abs. value= 0.329E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112172979054E+03 0.77080E-03 -0.18513E-01 208 0.171E+00 0.105E-01
DAV: 2 -0.112173927461E+03 -0.94841E-03 -0.38425E-03 232 0.220E-01 0.621E-02
DAV: 3 -0.112174192391E+03 -0.26493E-03 -0.97382E-05 240 0.433E-02 0.334E-02
DAV: 4 -0.112174052471E+03 0.13992E-03 -0.53559E-05 224 0.299E-02 0.923E-03
DAV: 5 -0.112174293168E+03 -0.24070E-03 -0.10797E-05 216 0.150E-02 0.550E-03
DAV: 6 -0.112174353974E+03 -0.60805E-04 -0.31233E-06 192 0.794E-03 0.272E-03
DAV: 7 -0.112174356692E+03 -0.27184E-05 -0.60761E-07 200 0.339E-03
192 F= -.11217436E+03 E0= -.11217629E+03 d E =-.605171E-03 mag= 2.0000
trial-energy change: -0.000605 1 .order -0.000598 -0.000756 -0.000441
step: 0.7608(harm= 0.7608) dis= 0.01192 next Energy= -112.174658 (dE=-0.906E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112172520123E+03 0.18339E-02 -0.36177E-01 208 0.239E+00 0.146E-01
DAV: 2 -0.112174019290E+03 -0.14992E-02 -0.74980E-03 232 0.306E-01 0.869E-02
DAV: 3 -0.112174404464E+03 -0.38517E-03 -0.19018E-04 224 0.605E-02 0.468E-02
DAV: 4 -0.112174192330E+03 0.21213E-03 -0.10570E-04 228 0.418E-02 0.128E-02
DAV: 5 -0.112174539425E+03 -0.34710E-03 -0.21350E-05 192 0.209E-02 0.762E-03
DAV: 6 -0.112174637208E+03 -0.97783E-04 -0.60592E-06 208 0.108E-02 0.374E-03
DAV: 7 -0.112174640123E+03 -0.29151E-05 -0.10706E-06 188 0.464E-03
193 F= -.11217464E+03 E0= -.11217657E+03 d E =-.888602E-03 mag= 2.0000
curvature: -5.26 expect dE=-0.820E-02 dE for cont linesearch -0.182E-07
trial: gam= 0.66904 g(F)= 0.156E-02 g(S)= 0.000E+00 ort = 0.107E-04 (trialstep = 0.406E+00)
search vector abs. value= 0.163E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112173830010E+03 0.80720E-03 -0.15680E-01 208 0.156E+00 0.961E-02
DAV: 2 -0.112174672955E+03 -0.84295E-03 -0.30807E-03 232 0.199E-01 0.576E-02
DAV: 3 -0.112174923378E+03 -0.25042E-03 -0.78446E-05 216 0.406E-02 0.310E-02
DAV: 4 -0.112174753536E+03 0.16984E-03 -0.67979E-05 232 0.333E-02 0.101E-02
DAV: 5 -0.112175051356E+03 -0.29782E-03 -0.10799E-05 216 0.164E-02 0.627E-03
DAV: 6 -0.112175053324E+03 -0.19686E-05 -0.91583E-06 184 0.130E-02
194 F= -.11217505E+03 E0= -.11217699E+03 d E =-.413201E-03 mag= 2.0000
trial-energy change: -0.000413 1 .order -0.000451 -0.000636 -0.000266
step: 0.6977(harm= 0.6977) dis= 0.00793 next Energy= -112.175187 (dE=-0.546E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174330964E+03 0.72039E-03 -0.80790E-02 208 0.112E+00 0.691E-02
DAV: 2 -0.112174878719E+03 -0.54776E-03 -0.15718E-03 220 0.142E-01 0.412E-02
DAV: 3 -0.112175043118E+03 -0.16440E-03 -0.40912E-05 224 0.291E-02 0.219E-02
DAV: 4 -0.112174931988E+03 0.11113E-03 -0.31695E-05 236 0.229E-02 0.695E-03
DAV: 5 -0.112175132050E+03 -0.20006E-03 -0.50835E-06 176 0.114E-02 0.424E-03
DAV: 6 -0.112175138482E+03 -0.64324E-05 -0.40867E-06 184 0.879E-03
195 F= -.11217514E+03 E0= -.11217707E+03 d E =-.498359E-03 mag= 2.0000
curvature: -3.63 expect dE=-0.604E-02 dE for cont linesearch -0.182E-06
trial: gam= 1.09672 g(F)= 0.166E-02 g(S)= 0.000E+00 ort =-0.286E-04 (trialstep = 0.357E+00)
search vector abs. value= 0.212E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174225178E+03 0.90687E-03 -0.16587E-01 208 0.160E+00 0.946E-02
DAV: 2 -0.112175117618E+03 -0.89244E-03 -0.32092E-03 232 0.201E-01 0.574E-02
DAV: 3 -0.112175373822E+03 -0.25620E-03 -0.83664E-05 232 0.393E-02 0.300E-02
DAV: 4 -0.112175235989E+03 0.13783E-03 -0.43855E-05 232 0.259E-02 0.796E-03
DAV: 5 -0.112175482369E+03 -0.24638E-03 -0.78119E-06 200 0.132E-02 0.457E-03
DAV: 6 -0.112175547753E+03 -0.65384E-04 -0.28044E-06 176 0.707E-03 0.225E-03
DAV: 7 -0.112175552523E+03 -0.47701E-05 -0.46373E-07 196 0.306E-03
196 F= -.11217555E+03 E0= -.11217749E+03 d E =-.414041E-03 mag= 2.0000
trial-energy change: -0.000414 1 .order -0.000423 -0.000582 -0.000265
step: 0.6553(harm= 0.6553) dis= 0.00766 next Energy= -112.175673 (dE=-0.534E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174597754E+03 0.95000E-03 -0.11590E-01 216 0.134E+00 0.790E-02
DAV: 2 -0.112175306795E+03 -0.70904E-03 -0.22513E-03 240 0.169E-01 0.479E-02
DAV: 3 -0.112175517432E+03 -0.21064E-03 -0.56999E-05 232 0.325E-02 0.252E-02
DAV: 4 -0.112175394026E+03 0.12341E-03 -0.31991E-05 232 0.222E-02 0.665E-03
DAV: 5 -0.112175606580E+03 -0.21255E-03 -0.55500E-06 184 0.113E-02 0.386E-03
DAV: 6 -0.112175652268E+03 -0.45688E-04 -0.24258E-06 160 0.658E-03 0.195E-03
DAV: 7 -0.112175657807E+03 -0.55394E-05 -0.37840E-07 208 0.285E-03
197 F= -.11217566E+03 E0= -.11217759E+03 d E =-.519325E-03 mag= 2.0000
curvature: -4.27 expect dE=-0.777E-02 dE for cont linesearch -0.313E-07
trial: gam= 1.00609 g(F)= 0.182E-02 g(S)= 0.000E+00 ort = 0.125E-04 (trialstep = 0.379E+00)
search vector abs. value= 0.233E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174464951E+03 0.11873E-02 -0.20865E-01 208 0.178E+00 0.106E-01
DAV: 2 -0.112175562518E+03 -0.10976E-02 -0.39277E-03 232 0.223E-01 0.636E-02
DAV: 3 -0.112175883897E+03 -0.32138E-03 -0.97706E-05 232 0.404E-02 0.336E-02
DAV: 4 -0.112175695576E+03 0.18832E-03 -0.55834E-05 232 0.294E-02 0.928E-03
DAV: 5 -0.112176087575E+03 -0.39200E-03 -0.89866E-06 208 0.138E-02 0.535E-03
DAV: 6 -0.112176106033E+03 -0.18458E-04 -0.33728E-06 184 0.768E-03 0.260E-03
DAV: 7 -0.112176124367E+03 -0.18334E-04 -0.58365E-07 196 0.339E-03 0.171E-03
DAV: 8 -0.112176129277E+03 -0.49097E-05 -0.38587E-07 188 0.294E-03
198 F= -.11217613E+03 E0= -.11217806E+03 d E =-.471470E-03 mag= 2.0000
trial-energy change: -0.000471 1 .order -0.000491 -0.000695 -0.000287
step: 0.6465(harm= 0.6465) dis= 0.00685 next Energy= -112.176250 (dE=-0.592E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112175158269E+03 0.96610E-03 -0.10379E-01 216 0.126E+00 0.749E-02
DAV: 2 -0.112175851853E+03 -0.69358E-03 -0.19543E-03 220 0.157E-01 0.449E-02
DAV: 3 -0.112176067315E+03 -0.21546E-03 -0.49528E-05 224 0.288E-02 0.237E-02
DAV: 4 -0.112175937205E+03 0.13011E-03 -0.27625E-05 224 0.210E-02 0.651E-03
DAV: 5 -0.112176197717E+03 -0.26051E-03 -0.44671E-06 176 0.100E-02 0.377E-03
DAV: 6 -0.112176210624E+03 -0.12908E-04 -0.17895E-06 168 0.585E-03 0.183E-03
DAV: 7 -0.112176221327E+03 -0.10703E-04 -0.33418E-07 192 0.252E-03 0.124E-03
DAV: 8 -0.112176224723E+03 -0.33961E-05 -0.17467E-07 208 0.203E-03
199 F= -.11217622E+03 E0= -.11217816E+03 d E =-.566916E-03 mag= 2.0000
curvature: -4.12 expect dE=-0.123E-01 dE for cont linesearch -0.458E-08
trial: gam= 1.67578 g(F)= 0.299E-02 g(S)= 0.000E+00 ort = 0.510E-05 (trialstep = 0.147E+00)
search vector abs. value= 0.685E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112175514797E+03 0.70653E-03 -0.93968E-02 216 0.120E+00 0.693E-02
DAV: 2 -0.112176214665E+03 -0.69987E-03 -0.17925E-03 228 0.150E-01 0.421E-02
DAV: 3 -0.112176459177E+03 -0.24451E-03 -0.42422E-05 224 0.278E-02 0.224E-02
DAV: 4 -0.112176318105E+03 0.14107E-03 -0.29449E-05 232 0.214E-02 0.679E-03
DAV: 5 -0.112176585174E+03 -0.26707E-03 -0.47612E-06 176 0.104E-02 0.400E-03
DAV: 6 -0.112176590289E+03 -0.51150E-05 -0.31128E-06 176 0.707E-03
200 F= -.11217659E+03 E0= -.11217852E+03 d E =-.365565E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000366 1 .order -0.000389 -0.000442 -0.000335
step: 0.5891(harm= 0.6107) dis= 0.01089 next Energy= -112.177141 (dE=-0.916E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112172640429E+03 0.39447E-02 -0.84546E-01 208 0.359E+00 0.208E-01
DAV: 2 -0.112175673934E+03 -0.30335E-02 -0.16105E-02 220 0.448E-01 0.126E-01
DAV: 3 -0.112176459752E+03 -0.78582E-03 -0.37919E-04 220 0.825E-02 0.670E-02
DAV: 4 -0.112176069854E+03 0.38990E-03 -0.25478E-04 232 0.623E-02 0.199E-02
DAV: 5 -0.112176952780E+03 -0.88293E-03 -0.43996E-05 224 0.289E-02 0.115E-02
DAV: 6 -0.112176977116E+03 -0.24336E-04 -0.16040E-05 188 0.156E-02 0.540E-03
DAV: 7 -0.112177038429E+03 -0.61314E-04 -0.23544E-06 216 0.724E-03 0.339E-03
DAV: 8 -0.112177056567E+03 -0.18137E-04 -0.17376E-06 192 0.577E-03 0.157E-03
DAV: 9 -0.112177075869E+03 -0.19302E-04 -0.34273E-07 192 0.256E-03 0.828E-04
DAV: 10 -0.112177082817E+03 -0.69489E-05 -0.14361E-07 208 0.175E-03
201 F= -.11217708E+03 E0= -.11217902E+03 d E =-.858094E-03 mag= 2.0000
curvature: -6.96 expect dE=-0.151E-01 dE for cont linesearch -0.485E-06
trial: gam= 0.68443 g(F)= 0.216E-02 g(S)= 0.000E+00 ort = 0.691E-04 (trialstep = 0.236E+00)
search vector abs. value= 0.344E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112176081668E+03 0.99420E-03 -0.12792E-01 224 0.141E+00 0.828E-02
DAV: 2 -0.112176996463E+03 -0.91479E-03 -0.25346E-03 232 0.177E-01 0.474E-02
DAV: 3 -0.112177347326E+03 -0.35086E-03 -0.51776E-05 232 0.304E-02 0.260E-02
DAV: 4 -0.112177109241E+03 0.23809E-03 -0.35399E-05 248 0.248E-02 0.649E-03
DAV: 5 -0.112177497018E+03 -0.38778E-03 -0.65799E-06 200 0.120E-02 0.409E-03
DAV: 6 -0.112177494102E+03 0.29167E-05 -0.20445E-06 192 0.667E-03
202 F= -.11217749E+03 E0= -.11217943E+03 d E =-.411284E-03 mag= 2.0000
trial-energy change: -0.000411 1 .order -0.000451 -0.000521 -0.000381
step: 0.8777(harm= 0.8777) dis= 0.01175 next Energy= -112.178053 (dE=-0.970E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112172778150E+03 0.47189E-02 -0.94980E-01 208 0.383E+00 0.226E-01
DAV: 2 -0.112176330728E+03 -0.35526E-02 -0.18821E-02 232 0.482E-01 0.129E-01
DAV: 3 -0.112177345861E+03 -0.10151E-02 -0.38051E-04 212 0.824E-02 0.709E-02
DAV: 4 -0.112176717121E+03 0.62874E-03 -0.26617E-04 232 0.672E-02 0.183E-02
DAV: 5 -0.112177883871E+03 -0.11668E-02 -0.50757E-05 248 0.310E-02 0.116E-02
DAV: 6 -0.112177848922E+03 0.34949E-04 -0.13006E-05 200 0.161E-02 0.552E-03
DAV: 7 -0.112177943104E+03 -0.94182E-04 -0.22766E-06 208 0.701E-03 0.358E-03
DAV: 8 -0.112177943547E+03 -0.44278E-06 -0.17194E-06 176 0.581E-03
203 F= -.11217794E+03 E0= -.11217988E+03 d E =-.860729E-03 mag= 2.0000
curvature: -6.82 expect dE=-0.213E-01 dE for cont linesearch -0.381E-07
trial: gam= 1.49322 g(F)= 0.312E-02 g(S)= 0.000E+00 ort =-0.139E-04 (trialstep = 0.157E+00)
search vector abs. value= 0.797E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112176862430E+03 0.10807E-02 -0.12111E-01 232 0.137E+00 0.799E-02
DAV: 2 -0.112177837154E+03 -0.97472E-03 -0.24146E-03 216 0.172E-01 0.469E-02
DAV: 3 -0.112178210169E+03 -0.37301E-03 -0.50204E-05 232 0.300E-02 0.255E-02
DAV: 4 -0.112177985638E+03 0.22453E-03 -0.32687E-05 228 0.230E-02 0.679E-03
DAV: 5 -0.112178379610E+03 -0.39397E-03 -0.57359E-06 168 0.112E-02 0.405E-03
DAV: 6 -0.112178376203E+03 0.34069E-05 -0.18167E-06 184 0.596E-03
204 F= -.11217838E+03 E0= -.11218031E+03 d E =-.432656E-03 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000433 1 .order -0.000435 -0.000486 -0.000384
step: 0.6279(harm= 0.7430) dis= 0.01261 next Energy= -112.179095 (dE=-0.115E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112172842923E+03 0.55367E-02 -0.10900E+00 208 0.412E+00 0.240E-01
DAV: 2 -0.112177002520E+03 -0.41596E-02 -0.21726E-02 228 0.514E-01 0.141E-01
DAV: 3 -0.112178215636E+03 -0.12131E-02 -0.45429E-04 240 0.898E-02 0.765E-02
DAV: 4 -0.112177588729E+03 0.62691E-03 -0.29083E-04 224 0.678E-02 0.204E-02
DAV: 5 -0.112178861833E+03 -0.12731E-02 -0.52177E-05 232 0.310E-02 0.123E-02
DAV: 6 -0.112178864163E+03 -0.23298E-05 -0.11265E-05 184 0.144E-02
205 F= -.11217886E+03 E0= -.11218080E+03 d E =-.920616E-03 mag= 2.0000
curvature: -9.19 expect dE=-0.155E-01 dE for cont linesearch -0.166E-04
ZBRENT: extrapolating
opt : 0.7143 next Energy= -112.178881 (dE=-0.937E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178236491E+03 0.62534E-03 -0.36721E-02 224 0.756E-01 0.449E-02
DAV: 2 -0.112178726875E+03 -0.49038E-03 -0.74127E-04 224 0.950E-02 0.256E-02
DAV: 3 -0.112178916814E+03 -0.18994E-03 -0.15528E-05 184 0.167E-02 0.140E-02
DAV: 4 -0.112178809415E+03 0.10740E-03 -0.11130E-05 176 0.137E-02 0.367E-03
DAV: 5 -0.112179024007E+03 -0.21459E-03 -0.28236E-06 200 0.737E-03 0.224E-03
DAV: 6 -0.112179012192E+03 0.11815E-04 -0.53907E-07 176 0.344E-03 0.938E-04
DAV: 7 -0.112179032026E+03 -0.19834E-04 -0.24096E-07 200 0.188E-03 0.495E-04
DAV: 8 -0.112179034807E+03 -0.27804E-05 -0.58784E-08 224 0.995E-04
206 F= -.11217903E+03 E0= -.11218097E+03 d E =-.109126E-02 mag= 2.0000
curvature: -9.09 expect dE=-0.193E-01 dE for cont linesearch -0.250E-06
trial: gam= 0.67849 g(F)= 0.212E-02 g(S)= 0.000E+00 ort =-0.468E-04 (trialstep = 0.268E+00)
search vector abs. value= 0.387E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112177402427E+03 0.16296E-02 -0.16803E-01 216 0.163E+00 0.988E-02
DAV: 2 -0.112178707329E+03 -0.13049E-02 -0.35343E-03 224 0.208E-01 0.558E-02
DAV: 3 -0.112179248240E+03 -0.54091E-03 -0.79388E-05 240 0.368E-02 0.316E-02
DAV: 4 -0.112178897334E+03 0.35091E-03 -0.55318E-05 224 0.320E-02 0.863E-03
DAV: 5 -0.112179451825E+03 -0.55449E-03 -0.10972E-05 192 0.150E-02 0.569E-03
DAV: 6 -0.112179435037E+03 0.16788E-04 -0.41076E-06 160 0.831E-03 0.286E-03
DAV: 7 -0.112179458366E+03 -0.23329E-04 -0.72879E-07 208 0.366E-03 0.179E-03
DAV: 8 -0.112179465042E+03 -0.66752E-05 -0.26877E-07 192 0.234E-03
207 F= -.11217947E+03 E0= -.11218140E+03 d E =-.430235E-03 mag= 2.0000
trial-energy change: -0.000430 1 .order -0.000454 -0.000560 -0.000348
step: 0.7094(harm= 0.7094) dis= 0.01069 next Energy= -112.179775 (dE=-0.740E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112175902131E+03 0.35562E-02 -0.45325E-01 208 0.267E+00 0.162E-01
DAV: 2 -0.112178376235E+03 -0.24741E-02 -0.95336E-03 224 0.342E-01 0.916E-02
DAV: 3 -0.112179301116E+03 -0.92488E-03 -0.21083E-04 220 0.604E-02 0.518E-02
DAV: 4 -0.112178722300E+03 0.57882E-03 -0.15038E-04 232 0.524E-02 0.143E-02
DAV: 5 -0.112179678136E+03 -0.95584E-03 -0.29933E-05 220 0.238E-02 0.956E-03
DAV: 6 -0.112179637972E+03 0.40163E-04 -0.84843E-06 172 0.118E-02 0.468E-03
DAV: 7 -0.112179694598E+03 -0.56626E-04 -0.16385E-06 192 0.548E-03 0.278E-03
DAV: 8 -0.112179704927E+03 -0.10329E-04 -0.63883E-07 192 0.354E-03 0.110E-03
DAV: 9 -0.112179730845E+03 -0.25918E-04 -0.24757E-07 192 0.219E-03 0.551E-04
DAV: 10 -0.112179740679E+03 -0.98338E-05 -0.10897E-07 208 0.157E-03
208 F= -.11217974E+03 E0= -.11218167E+03 d E =-.705872E-03 mag= 2.0000
curvature: -6.58 expect dE=-0.171E-01 dE for cont linesearch -0.225E-06
trial: gam= 1.23752 g(F)= 0.260E-02 g(S)= 0.000E+00 ort =-0.364E-04 (trialstep = 0.223E+00)
search vector abs. value= 0.618E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112177845131E+03 0.18857E-02 -0.18880E-01 224 0.172E+00 0.988E-02
DAV: 2 -0.112179320335E+03 -0.14752E-02 -0.38451E-03 216 0.217E-01 0.578E-02
DAV: 3 -0.112179935817E+03 -0.61548E-03 -0.91069E-05 232 0.383E-02 0.321E-02
DAV: 4 -0.112179574464E+03 0.36135E-03 -0.52819E-05 232 0.310E-02 0.815E-03
DAV: 5 -0.112180156107E+03 -0.58164E-03 -0.10918E-05 208 0.143E-02 0.539E-03
DAV: 6 -0.112180187869E+03 -0.31763E-04 -0.27946E-06 184 0.697E-03 0.268E-03
DAV: 7 -0.112180206814E+03 -0.18944E-04 -0.70017E-07 216 0.360E-03 0.158E-03
DAV: 8 -0.112180213413E+03 -0.65989E-05 -0.20520E-07 184 0.200E-03
209 F= -.11218021E+03 E0= -.11218215E+03 d E =-.472734E-03 mag= 2.0000
trial-energy change: -0.000473 1 .order -0.000477 -0.000572 -0.000383
step: 0.6772(harm= 0.6772) dis= 0.01253 next Energy= -112.180607 (dE=-0.866E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112174908659E+03 0.52982E-02 -0.77902E-01 208 0.348E+00 0.201E-01
DAV: 2 -0.112178609308E+03 -0.37006E-02 -0.15872E-02 224 0.442E-01 0.118E-01
DAV: 3 -0.112179919121E+03 -0.13098E-02 -0.37420E-04 232 0.774E-02 0.654E-02
DAV: 4 -0.112179196176E+03 0.72295E-03 -0.21930E-04 228 0.632E-02 0.167E-02
DAV: 5 -0.112180432630E+03 -0.12365E-02 -0.46399E-05 232 0.283E-02 0.111E-02
DAV: 6 -0.112180513584E+03 -0.80955E-04 -0.88829E-06 184 0.131E-02 0.547E-03
DAV: 7 -0.112180565227E+03 -0.51643E-04 -0.22547E-06 208 0.652E-03 0.311E-03
DAV: 8 -0.112180585171E+03 -0.19944E-04 -0.78889E-07 184 0.398E-03 0.133E-03
DAV: 9 -0.112180611638E+03 -0.26467E-04 -0.36612E-07 200 0.258E-03 0.584E-04
DAV: 10 -0.112180621720E+03 -0.10082E-04 -0.11783E-07 216 0.146E-03 0.424E-04
DAV: 11 -0.112180626174E+03 -0.44537E-05 -0.91381E-08 200 0.127E-03
210 F= -.11218063E+03 E0= -.11218256E+03 d E =-.885495E-03 mag= 2.0000
curvature: -8.19 expect dE=-0.189E-01 dE for cont linesearch -0.416E-06
trial: gam= 0.80823 g(F)= 0.231E-02 g(S)= 0.000E+00 ort = 0.561E-04 (trialstep = 0.314E+00)
search vector abs. value= 0.428E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112177975871E+03 0.26458E-02 -0.26981E-01 208 0.206E+00 0.121E-01
DAV: 2 -0.112179913215E+03 -0.19373E-02 -0.56195E-03 224 0.264E-01 0.707E-02
DAV: 3 -0.112180679256E+03 -0.76604E-03 -0.12549E-04 224 0.474E-02 0.391E-02
DAV: 4 -0.112180220299E+03 0.45896E-03 -0.88332E-05 224 0.388E-02 0.111E-02
DAV: 5 -0.112181003486E+03 -0.78319E-03 -0.15723E-05 200 0.184E-02 0.716E-03
DAV: 6 -0.112181007174E+03 -0.36880E-05 -0.62910E-06 192 0.112E-02
211 F= -.11218101E+03 E0= -.11218294E+03 d E =-.381000E-03 mag= 2.0000
trial-energy change: -0.000381 1 .order -0.000459 -0.000741 -0.000176
step: 0.4122(harm= 0.4122) dis= 0.00580 next Energy= -112.181112 (dE=-0.486E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112180285327E+03 0.71816E-03 -0.26288E-02 224 0.642E-01 0.384E-02
DAV: 2 -0.112180787577E+03 -0.50225E-03 -0.55117E-04 220 0.825E-02 0.219E-02
DAV: 3 -0.112180998281E+03 -0.21070E-03 -0.12599E-05 184 0.153E-02 0.122E-02
DAV: 4 -0.112180861530E+03 0.13675E-03 -0.10149E-05 168 0.136E-02 0.315E-03
DAV: 5 -0.112181097291E+03 -0.23576E-03 -0.26989E-06 192 0.747E-03 0.223E-03
DAV: 6 -0.112181086864E+03 0.10428E-04 -0.59851E-07 168 0.398E-03 0.106E-03
DAV: 7 -0.112181102140E+03 -0.15276E-04 -0.30598E-07 188 0.222E-03 0.682E-04
DAV: 8 -0.112181103294E+03 -0.11539E-05 -0.70252E-08 208 0.117E-03
212 F= -.11218110E+03 E0= -.11218304E+03 d E =-.477119E-03 mag= 2.0000
curvature: -3.74 expect dE=-0.644E-02 dE for cont linesearch -0.520E-07
trial: gam= 0.78965 g(F)= 0.172E-02 g(S)= 0.000E+00 ort =-0.244E-04 (trialstep = 0.334E+00)
search vector abs. value= 0.284E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178716103E+03 0.23860E-02 -0.19882E-01 208 0.176E+00 0.105E-01
DAV: 2 -0.112180439267E+03 -0.17232E-02 -0.39716E-03 228 0.222E-01 0.619E-02
DAV: 3 -0.112181205417E+03 -0.76615E-03 -0.90446E-05 224 0.419E-02 0.345E-02
DAV: 4 -0.112180760990E+03 0.44443E-03 -0.77180E-05 240 0.358E-02 0.115E-02
DAV: 5 -0.112181501842E+03 -0.74085E-03 -0.12650E-05 200 0.177E-02 0.714E-03
DAV: 6 -0.112181457736E+03 0.44107E-04 -0.10744E-05 184 0.140E-02 0.354E-03
DAV: 7 -0.112181510329E+03 -0.52593E-04 -0.17221E-06 208 0.597E-03 0.248E-03
DAV: 8 -0.112181500138E+03 0.10191E-04 -0.71672E-07 192 0.404E-03 0.100E-03
DAV: 9 -0.112181532645E+03 -0.32507E-04 -0.22034E-07 196 0.197E-03 0.613E-04
DAV: 10 -0.112181537377E+03 -0.47325E-05 -0.41656E-08 216 0.887E-04
213 F= -.11218154E+03 E0= -.11218347E+03 d E =-.434084E-03 mag= 2.0000
trial-energy change: -0.000434 1 .order -0.000426 -0.000568 -0.000284
step: 0.6684(harm= 0.6684) dis= 0.00681 next Energy= -112.181672 (dE=-0.569E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178852528E+03 0.26801E-02 -0.19976E-01 208 0.177E+00 0.106E-01
DAV: 2 -0.112180580888E+03 -0.17284E-02 -0.39890E-03 232 0.222E-01 0.622E-02
DAV: 3 -0.112181351543E+03 -0.77065E-03 -0.90955E-05 224 0.422E-02 0.346E-02
DAV: 4 -0.112180909784E+03 0.44176E-03 -0.77585E-05 232 0.358E-02 0.115E-02
DAV: 5 -0.112181647183E+03 -0.73740E-03 -0.12675E-05 200 0.178E-02 0.716E-03
DAV: 6 -0.112181604223E+03 0.42960E-04 -0.10904E-05 176 0.140E-02 0.357E-03
DAV: 7 -0.112181657101E+03 -0.52878E-04 -0.17421E-06 208 0.603E-03 0.249E-03
DAV: 8 -0.112181646827E+03 0.10273E-04 -0.75627E-07 184 0.414E-03 0.102E-03
DAV: 9 -0.112181679527E+03 -0.32700E-04 -0.22117E-07 192 0.197E-03 0.635E-04
DAV: 10 -0.112181684528E+03 -0.50003E-05 -0.41103E-08 232 0.883E-04
214 F= -.11218168E+03 E0= -.11218362E+03 d E =-.581234E-03 mag= 2.0000
curvature: -5.57 expect dE=-0.984E-02 dE for cont linesearch -0.730E-07
trial: gam= 1.04194 g(F)= 0.177E-02 g(S)= 0.000E+00 ort =-0.193E-04 (trialstep = 0.350E+00)
search vector abs. value= 0.325E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178676265E+03 0.30033E-02 -0.25439E-01 208 0.198E+00 0.119E-01
DAV: 2 -0.112180786233E+03 -0.21100E-02 -0.49890E-03 228 0.246E-01 0.694E-02
DAV: 3 -0.112181714364E+03 -0.92813E-03 -0.10384E-04 224 0.425E-02 0.387E-02
DAV: 4 -0.112181190752E+03 0.52361E-03 -0.74987E-05 244 0.357E-02 0.114E-02
DAV: 5 -0.112182122563E+03 -0.93181E-03 -0.13829E-05 208 0.170E-02 0.662E-03
DAV: 6 -0.112182070717E+03 0.51846E-04 -0.39690E-06 192 0.882E-03 0.327E-03
DAV: 7 -0.112182119055E+03 -0.48338E-04 -0.97978E-07 200 0.406E-03 0.185E-03
DAV: 8 -0.112182116848E+03 0.22066E-05 -0.30335E-07 208 0.264E-03
215 F= -.11218212E+03 E0= -.11218405E+03 d E =-.432320E-03 mag= 2.0000
trial-energy change: -0.000432 1 .order -0.000466 -0.000610 -0.000321
step: 0.7369(harm= 0.7369) dis= 0.00834 next Energy= -112.182328 (dE=-0.643E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112178413431E+03 0.37056E-02 -0.31252E-01 208 0.220E+00 0.132E-01
DAV: 2 -0.112180809656E+03 -0.23962E-02 -0.61347E-03 232 0.273E-01 0.769E-02
DAV: 3 -0.112181847460E+03 -0.10378E-02 -0.12788E-04 224 0.471E-02 0.429E-02
DAV: 4 -0.112181271527E+03 0.57593E-03 -0.92213E-05 232 0.397E-02 0.126E-02
DAV: 5 -0.112182309545E+03 -0.10380E-02 -0.17094E-05 200 0.187E-02 0.738E-03
DAV: 6 -0.112182253478E+03 0.56067E-04 -0.47671E-06 184 0.966E-03 0.367E-03
DAV: 7 -0.112182308402E+03 -0.54924E-04 -0.11194E-06 192 0.446E-03 0.207E-03
DAV: 8 -0.112182305928E+03 0.24732E-05 -0.37358E-07 200 0.296E-03
216 F= -.11218231E+03 E0= -.11218424E+03 d E =-.621401E-03 mag= 2.0000
curvature: -6.86 expect dE=-0.160E-01 dE for cont linesearch -0.480E-06
trial: gam= 1.24681 g(F)= 0.233E-02 g(S)= 0.000E+00 ort = 0.477E-04 (trialstep = 0.262E+00)
search vector abs. value= 0.530E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112179402496E+03 0.29059E-02 -0.23488E-01 208 0.191E+00 0.113E-01
DAV: 2 -0.112181501886E+03 -0.20994E-02 -0.46983E-03 228 0.241E-01 0.680E-02
DAV: 3 -0.112182449815E+03 -0.94793E-03 -0.11317E-04 224 0.466E-02 0.375E-02
DAV: 4 -0.112182017666E+03 0.43215E-03 -0.71793E-05 228 0.357E-02 0.110E-02
DAV: 5 -0.112182772379E+03 -0.75471E-03 -0.13322E-05 208 0.161E-02 0.658E-03
DAV: 6 -0.112182818498E+03 -0.46119E-04 -0.32326E-06 184 0.790E-03 0.330E-03