Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C H N O
POSCAR found : 4 types and 1100 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 160 x 160 x 160...
creating 32 CUFFT plans with grid size 160 x 160 x 160...
creating 32 CUFFT plans with grid size 160 x 160 x 160...
creating 32 CUFFT plans with grid size 160 x 160 x 160...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.191564585506E+05 0.19156E+05 -0.14021E+06 4552 0.108E+03
DAV: 2 -0.512629556041E+04 -0.24283E+05 -0.23355E+05 5896 0.286E+02
DAV: 3 -0.762770309610E+04 -0.25014E+04 -0.24659E+04 5352 0.952E+01
DAV: 4 -0.770741398368E+04 -0.79711E+02 -0.79231E+02 5656 0.181E+01
DAV: 5 -0.771015456206E+04 -0.27406E+01 -0.27356E+01 5920 0.317E+00 0.138E+02
DAV: 6 -0.725773442042E+04 0.45242E+03 -0.83569E+02 5248 0.206E+01 0.802E+01
DAV: 7 -0.720649496897E+04 0.51239E+02 -0.37204E+02 6144 0.195E+01 0.552E+01
DAV: 8 -0.716507579944E+04 0.41419E+02 -0.14518E+02 6064 0.171E+01 0.324E+01
DAV: 9 -0.715070749351E+04 0.14368E+02 -0.11406E+02 6088 0.109E+01 0.206E+01
DAV: 10 -0.714842003461E+04 0.22875E+01 -0.50478E+01 5568 0.611E+00 0.149E+01
DAV: 11 -0.714774002481E+04 0.68001E+00 -0.10305E+01 5664 0.380E+00 0.125E+01
DAV: 12 -0.714650994533E+04 0.12301E+01 -0.14796E+01 5776 0.310E+00 0.850E+00
DAV: 13 -0.714630503812E+04 0.20491E+00 -0.68130E+00 5728 0.223E+00 0.595E+00
DAV: 14 -0.714588330396E+04 0.42173E+00 -0.37451E+00 5568 0.157E+00 0.465E+00
DAV: 15 -0.714567576853E+04 0.20754E+00 -0.24749E+00 5600 0.968E-01 0.404E+00
DAV: 16 -0.714561548970E+04 0.60279E-01 -0.23885E+00 6056 0.651E-01 0.227E+00
DAV: 17 -0.714556470567E+04 0.50784E-01 -0.28227E-01 5640 0.454E-01 0.164E+00
DAV: 18 -0.714557617657E+04 -0.11471E-01 -0.22418E-01 5576 0.328E-01 0.137E+00
DAV: 19 -0.714557399098E+04 0.21856E-02 -0.15716E-01 5064 0.257E-01 0.813E-01
DAV: 20 -0.714558620054E+04 -0.12210E-01 -0.55971E-02 5248 0.183E-01 0.122E+00
DAV: 21 -0.714558756465E+04 -0.13641E-02 -0.10050E-01 5248 0.148E-01 0.689E-01
DAV: 22 -0.714559250836E+04 -0.49437E-02 -0.15045E-02 5104 0.107E-01 0.389E-01
DAV: 23 -0.714559745822E+04 -0.49499E-02 -0.10151E-02 5184 0.791E-02 0.334E-01
DAV: 24 -0.714560069419E+04 -0.32360E-02 -0.10535E-02 5104 0.640E-02 0.236E-01
DAV: 25 -0.714560542507E+04 -0.47309E-02 -0.60059E-03 5160 0.549E-02 0.192E-01
DAV: 26 -0.714560912276E+04 -0.36977E-02 -0.30002E-03 5216 0.448E-02 0.110E-01
DAV: 27 -0.714561127294E+04 -0.21502E-02 -0.12702E-03 5384 0.304E-02 0.101E-01
DAV: 28 -0.714561274776E+04 -0.14748E-02 -0.58572E-04 5256 0.213E-02 0.538E-02
DAV: 29 -0.714561366875E+04 -0.92099E-03 -0.30124E-04 5392 0.145E-02 0.493E-02
DAV: 30 -0.714561431092E+04 -0.64217E-03 -0.22473E-04 5336 0.111E-02 0.445E-02
DAV: 31 -0.714561465694E+04 -0.34601E-03 -0.16929E-04 4736 0.829E-03 0.266E-02
DAV: 32 -0.714561490525E+04 -0.24831E-03 -0.59656E-05 4392 0.553E-03 0.181E-02
DAV: 33 -0.714561504194E+04 -0.13669E-03 -0.27757E-05 3800 0.416E-03 0.115E-02
DAV: 34 -0.714561513894E+04 -0.96994E-04 -0.14112E-05 3664 0.299E-03 0.754E-03
DAV: 35 -0.714561519460E+04 -0.55661E-04 -0.70424E-06 3584 0.207E-03 0.637E-03
DAV: 36 -0.714561523462E+04 -0.40024E-04 -0.43340E-06 3528 0.157E-03 0.446E-03
DAV: 37 -0.714561526178E+04 -0.27153E-04 -0.34011E-06 3504 0.119E-03 0.465E-03
DAV: 38 -0.714561527658E+04 -0.14801E-04 -0.19462E-06 3464 0.938E-04 0.226E-03
DAV: 39 -0.714561528756E+04 -0.10986E-04 -0.12786E-06 3440 0.726E-04 0.179E-03
DAV: 40 -0.714561529209E+04 -0.45262E-05 -0.73281E-07 3488 0.525E-04
1 F= -.71456153E+04 E0= -.71456125E+04 d E =-.714562E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.545E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.545E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.579861300283E+04 0.13470E+04 -0.87867E+04 4696 0.214E+02 0.225E+02
DAV: 2 -0.674123959185E+04 -0.94263E+03 -0.97344E+03 5424 0.666E+01 0.144E+02
DAV: 3 -0.667326787009E+04 0.67972E+02 -0.30387E+02 5528 0.159E+01 0.115E+02
DAV: 4 -0.666459592827E+04 0.86719E+01 -0.32130E+02 5728 0.175E+01 0.328E+01
DAV: 5 -0.664568906254E+04 0.18907E+02 -0.10514E+02 6264 0.921E+00 0.348E+01
DAV: 6 -0.664182937263E+04 0.38597E+01 -0.39030E+01 5440 0.570E+00 0.186E+01
DAV: 7 -0.664219648849E+04 -0.36712E+00 -0.12067E+01 5312 0.265E+00 0.130E+01
DAV: 8 -0.664175127008E+04 0.44522E+00 -0.48144E+00 5872 0.204E+00 0.926E+00
DAV: 9 -0.664139261572E+04 0.35865E+00 -0.20835E+00 5584 0.130E+00 0.561E+00
DAV: 10 -0.664112884922E+04 0.26377E+00 -0.60325E-01 5816 0.797E-01 0.417E+00
DAV: 11 -0.664105474716E+04 0.74102E-01 -0.19810E-01 5656 0.476E-01 0.232E+00
DAV: 12 -0.664102712298E+04 0.27624E-01 -0.12043E-01 5576 0.361E-01 0.134E+00
DAV: 13 -0.664101226708E+04 0.14856E-01 -0.49795E-02 5288 0.260E-01 0.633E-01
DAV: 14 -0.664101741112E+04 -0.51440E-02 -0.35347E-02 5760 0.239E-01 0.122E+00
DAV: 15 -0.664100934285E+04 0.80683E-02 -0.22824E-02 5312 0.138E-01 0.430E-01
DAV: 16 -0.664101292440E+04 -0.35816E-02 -0.60895E-03 4960 0.910E-02 0.264E-01
DAV: 17 -0.664101377720E+04 -0.85280E-03 -0.59708E-03 5432 0.651E-02 0.349E-01
DAV: 18 -0.664101522154E+04 -0.14443E-02 -0.28350E-03 5344 0.770E-02 0.507E-01
DAV: 19 -0.664101475584E+04 0.46570E-03 -0.18105E-03 5608 0.518E-02 0.250E-01
DAV: 20 -0.664101622973E+04 -0.14739E-02 -0.90658E-04 5240 0.381E-02 0.244E-01
DAV: 21 -0.664101640833E+04 -0.17860E-03 -0.54207E-04 5312 0.281E-02 0.965E-02
DAV: 22 -0.664101696748E+04 -0.55915E-03 -0.28625E-04 5288 0.181E-02 0.351E-02
DAV: 23 -0.664101711769E+04 -0.15021E-03 -0.12110E-04 5360 0.102E-02 0.212E-02
DAV: 24 -0.664101724922E+04 -0.13153E-03 -0.46304E-05 4704 0.586E-03 0.117E-02
DAV: 25 -0.664101733952E+04 -0.90292E-04 -0.19711E-05 3816 0.430E-03 0.122E-02
DAV: 26 -0.664101737973E+04 -0.40211E-04 -0.10974E-05 3656 0.283E-03 0.193E-02
DAV: 27 -0.664101740614E+04 -0.26410E-04 -0.52936E-06 3600 0.255E-03 0.115E-02
DAV: 28 -0.664101742024E+04 -0.14108E-04 -0.42298E-06 3592 0.161E-03 0.238E-03
DAV: 29 -0.664101742472E+04 -0.44772E-05 -0.13892E-06 3512 0.832E-04
2 F= -.66410174E+04 E0= -.66410286E+04 d E =0.504598E+03
trial-energy change: 504.597867 1 .order 1451.113711 -544.533089 3446.760510
step: 0.1364(harm= 0.1364) dis= 0.09260 next Energy= -7182.760678 (dE=-0.371E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.677875247947E+04 -0.13774E+03 -0.68354E+04 4632 0.194E+02 0.196E+02
DAV: 2 -0.735833437829E+04 -0.57958E+03 -0.67318E+03 6384 0.544E+01 0.121E+02
DAV: 3 -0.722488281422E+04 0.13345E+03 -0.77889E+02 6928 0.254E+01 0.792E+01
DAV: 4 -0.723076760154E+04 -0.58848E+01 -0.34039E+02 5640 0.177E+01 0.508E+01
DAV: 5 -0.721914502405E+04 0.11623E+02 -0.98930E+01 5624 0.113E+01 0.283E+01
DAV: 6 -0.721887165615E+04 0.27337E+00 -0.47805E+01 5928 0.848E+00 0.197E+01
DAV: 7 -0.721682820503E+04 0.20435E+01 -0.29936E+01 6152 0.615E+00 0.150E+01
DAV: 8 -0.721409727232E+04 0.27309E+01 -0.12873E+01 6080 0.339E+00 0.748E+00
DAV: 9 -0.721324034089E+04 0.85693E+00 -0.34808E+00 5560 0.170E+00 0.474E+00
DAV: 10 -0.721310389780E+04 0.13644E+00 -0.15146E+00 5760 0.129E+00 0.444E+00
DAV: 11 -0.721297394448E+04 0.12995E+00 -0.25268E+00 5696 0.995E-01 0.290E+00
DAV: 12 -0.721292230997E+04 0.51635E-01 -0.89789E-01 5696 0.722E-01 0.231E+00
DAV: 13 -0.721290058271E+04 0.21727E-01 -0.39753E-01 5568 0.478E-01 0.156E+00
DAV: 14 -0.721288079579E+04 0.19787E-01 -0.22874E-01 5368 0.325E-01 0.892E-01
DAV: 15 -0.721287866567E+04 0.21301E-02 -0.68306E-02 5392 0.214E-01 0.554E-01
DAV: 16 -0.721288025972E+04 -0.15940E-02 -0.29396E-02 5360 0.137E-01 0.377E-01
DAV: 17 -0.721288165331E+04 -0.13936E-02 -0.94720E-03 5336 0.912E-02 0.214E-01
DAV: 18 -0.721288332969E+04 -0.16764E-02 -0.38659E-03 5392 0.549E-02 0.131E-01
DAV: 19 -0.721288583044E+04 -0.25008E-02 -0.18275E-03 5264 0.392E-02 0.880E-02
DAV: 20 -0.721288860431E+04 -0.27739E-02 -0.11495E-03 5352 0.334E-02 0.683E-02
DAV: 21 -0.721289069056E+04 -0.20863E-02 -0.76998E-04 5456 0.250E-02 0.453E-02
DAV: 22 -0.721289219676E+04 -0.15062E-02 -0.46359E-04 5360 0.197E-02 0.357E-02
DAV: 23 -0.721289306021E+04 -0.86345E-03 -0.27856E-04 5400 0.133E-02 0.255E-02
DAV: 24 -0.721289377864E+04 -0.71843E-03 -0.12970E-04 5144 0.104E-02 0.155E-02
DAV: 25 -0.721289419574E+04 -0.41710E-03 -0.76224E-05 4864 0.707E-03 0.106E-02
DAV: 26 -0.721289440151E+04 -0.20578E-03 -0.32314E-05 4192 0.498E-03 0.119E-02
DAV: 27 -0.721289449894E+04 -0.97429E-04 -0.17432E-05 3768 0.366E-03 0.663E-03
DAV: 28 -0.721289456397E+04 -0.65028E-04 -0.11145E-05 3736 0.237E-03 0.440E-03
DAV: 29 -0.721289459223E+04 -0.28260E-04 -0.54761E-06 3632 0.162E-03 0.351E-03
DAV: 30 -0.721289460592E+04 -0.13690E-04 -0.24532E-06 3552 0.109E-03 0.185E-03
DAV: 31 -0.721289461507E+04 -0.91455E-05 -0.14207E-06 3560 0.739E-04
3 F= -.72128946E+04 E0= -.72129303E+04 d E =-.672793E+02
curvature: -0.07 expect dE=-0.252E+02 dE for cont linesearch -0.239E+02
ZBRENT: interpolating
opt : 0.2335 next Energy= -7234.091722 (dE=-0.885E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724810136847E+04 -0.35207E+02 -0.10079E+03 4592 0.239E+01 0.873E+00
DAV: 2 -0.725144438101E+04 -0.33430E+01 -0.39159E+01 5592 0.426E+00 0.706E+00
DAV: 3 -0.725099954206E+04 0.44484E+00 -0.29588E+00 5920 0.165E+00 0.469E+00
DAV: 4 -0.725082174757E+04 0.17779E+00 -0.13759E+00 5744 0.953E-01 0.403E+00
DAV: 5 -0.725081631517E+04 0.54324E-02 -0.19412E+00 5968 0.747E-01 0.277E+00
DAV: 6 -0.725085509217E+04 -0.38777E-01 -0.11604E+00 5744 0.698E-01 0.339E+00
DAV: 7 -0.725073003773E+04 0.12505E+00 -0.85101E-01 5640 0.522E-01 0.118E+00
DAV: 8 -0.725072567975E+04 0.43580E-02 -0.82545E-02 5056 0.254E-01 0.590E-01
DAV: 9 -0.725072475270E+04 0.92705E-03 -0.35423E-02 5384 0.149E-01 0.395E-01
DAV: 10 -0.725072394652E+04 0.80618E-03 -0.13206E-02 5016 0.821E-02 0.269E-01
DAV: 11 -0.725072366526E+04 0.28125E-03 -0.44904E-03 5320 0.561E-02 0.172E-01
DAV: 12 -0.725072335620E+04 0.30906E-03 -0.25437E-03 5296 0.462E-02 0.877E-02
DAV: 13 -0.725072328547E+04 0.70730E-04 -0.13146E-03 5488 0.331E-02 0.617E-02
DAV: 14 -0.725072322106E+04 0.64411E-04 -0.71133E-04 5376 0.221E-02 0.401E-02
DAV: 15 -0.725072318575E+04 0.35302E-04 -0.16444E-04 5400 0.149E-02 0.270E-02
DAV: 16 -0.725072314700E+04 0.38752E-04 -0.58497E-05 5016 0.186E-02 0.170E-02
DAV: 17 -0.725072312227E+04 0.24728E-04 -0.94729E-05 5656 0.213E-02 0.161E-02
DAV: 18 -0.725072312786E+04 -0.55861E-05 -0.16469E-04 5296 0.129E-02 0.135E-02
DAV: 19 -0.725072313030E+04 -0.24425E-05 -0.38606E-05 4760 0.724E-03
4 F= -.72507231E+04 E0= -.72507711E+04 d E =-.105108E+03
curvature: -0.06 expect dE=-0.158E+02 dE for cont linesearch -0.128E+02
ZBRENT: interpolating
opt : 0.5409 next Energy= -7307.516348 (dE=-0.162E+03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725061803489E+04 0.10509E+00 -0.10340E+04 4568 0.764E+01 0.308E+01
DAV: 2 -0.729156425805E+04 -0.40946E+02 -0.44900E+02 5512 0.137E+01 0.227E+01
DAV: 3 -0.728748681443E+04 0.40774E+01 -0.14723E+01 5744 0.527E+00 0.154E+01
DAV: 4 -0.728435968252E+04 0.31271E+01 -0.84293E+00 6200 0.340E+00 0.935E+00
DAV: 5 -0.728381504127E+04 0.54464E+00 -0.38607E+00 5520 0.209E+00 0.741E+00
DAV: 6 -0.728351766517E+04 0.29738E+00 -0.31855E+00 5888 0.173E+00 0.422E+00
DAV: 7 -0.728355805628E+04 -0.40391E-01 -0.85517E-01 5576 0.914E-01 0.643E+00
DAV: 8 -0.728337577635E+04 0.18228E+00 -0.61737E-01 5912 0.904E-01 0.277E+00
DAV: 9 -0.728332636536E+04 0.49411E-01 -0.22988E-01 5256 0.397E-01 0.131E+00
DAV: 10 -0.728332325777E+04 0.31076E-02 -0.17712E-01 5368 0.242E-01 0.110E+00
DAV: 11 -0.728331802242E+04 0.52354E-02 -0.37347E-02 5224 0.138E-01 0.419E-01
DAV: 12 -0.728331770060E+04 0.32181E-03 -0.86746E-03 5264 0.103E-01 0.292E-01
DAV: 13 -0.728331751984E+04 0.18076E-03 -0.55807E-03 5352 0.852E-02 0.324E-01
DAV: 14 -0.728331693481E+04 0.58503E-03 -0.48557E-03 5312 0.564E-02 0.149E-01
DAV: 15 -0.728331718372E+04 -0.24892E-03 -0.18447E-03 5232 0.308E-02 0.901E-02
DAV: 16 -0.728331722535E+04 -0.41623E-04 -0.44908E-04 5280 0.184E-02 0.481E-02
DAV: 17 -0.728331748934E+04 -0.26399E-03 -0.28283E-04 5232 0.193E-02 0.571E-02
DAV: 18 -0.728331761098E+04 -0.12164E-03 -0.12424E-04 5584 0.133E-02 0.472E-02
DAV: 19 -0.728331765817E+04 -0.47198E-04 -0.71141E-05 5344 0.824E-03 0.158E-02
DAV: 20 -0.728331777147E+04 -0.11330E-03 -0.31060E-05 4296 0.690E-03 0.990E-03
DAV: 21 -0.728331785063E+04 -0.79163E-04 -0.17434E-05 3816 0.546E-03 0.142E-02
DAV: 22 -0.728331787872E+04 -0.28082E-04 -0.13529E-05 3648 0.341E-03 0.700E-03
DAV: 23 -0.728331789535E+04 -0.16629E-04 -0.40413E-06 3520 0.195E-03 0.349E-03
DAV: 24 -0.728331790549E+04 -0.10143E-04 -0.23204E-06 3528 0.121E-03 0.148E-03
DAV: 25 -0.728331790922E+04 -0.37343E-05 -0.86186E-07 3504 0.715E-04
5 F= -.72833179E+04 E0= -.72833373E+04 d E =-.137703E+03
curvature: -0.27 expect dE=-0.166E+03 dE for cont linesearch -0.219E+02
ZBRENT: interpolating
opt : 0.4231 next Energy= -7295.724188 (dE=-0.150E+03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728706501660E+04 -0.37471E+01 -0.15461E+03 4552 0.294E+01 0.120E+01
DAV: 2 -0.729235891748E+04 -0.52939E+01 -0.66494E+01 5504 0.537E+00 0.108E+01
DAV: 3 -0.729205287684E+04 0.30604E+00 -0.11072E+01 6496 0.217E+00 0.698E+00
DAV: 4 -0.729133395385E+04 0.71892E+00 -0.17391E+00 5904 0.128E+00 0.501E+00
DAV: 5 -0.729134031716E+04 -0.63633E-02 -0.35708E+00 5832 0.121E+00 0.367E+00
DAV: 6 -0.729135277042E+04 -0.12453E-01 -0.18623E+00 5512 0.922E-01 0.694E+00
DAV: 7 -0.729108665349E+04 0.26612E+00 -0.25514E+00 6048 0.753E-01 0.205E+00
DAV: 8 -0.729109089687E+04 -0.42434E-02 -0.39965E-01 5224 0.404E-01 0.164E+00
DAV: 9 -0.729106541734E+04 0.25480E-01 -0.81976E-02 5408 0.240E-01 0.106E+00
DAV: 10 -0.729106021725E+04 0.52001E-02 -0.48154E-02 5240 0.159E-01 0.553E-01
DAV: 11 -0.729106068599E+04 -0.46873E-03 -0.14638E-02 5224 0.908E-02 0.379E-01
DAV: 12 -0.729106076262E+04 -0.76633E-04 -0.57738E-03 5528 0.756E-02 0.194E-01
DAV: 13 -0.729106156804E+04 -0.80542E-03 -0.28149E-03 5216 0.558E-02 0.198E-01
DAV: 14 -0.729106175112E+04 -0.18307E-03 -0.15654E-03 5584 0.368E-02 0.141E-01
DAV: 15 -0.729106186980E+04 -0.11868E-03 -0.59880E-04 5320 0.234E-02 0.460E-02
DAV: 16 -0.729106213702E+04 -0.26722E-03 -0.22754E-04 5288 0.152E-02 0.322E-02
DAV: 17 -0.729106232678E+04 -0.18976E-03 -0.13727E-04 5128 0.128E-02 0.279E-02
DAV: 18 -0.729106244079E+04 -0.11401E-03 -0.81078E-05 5224 0.957E-03 0.173E-02
DAV: 19 -0.729106252245E+04 -0.81665E-04 -0.29420E-05 4272 0.614E-03 0.741E-03
DAV: 20 -0.729106259005E+04 -0.67598E-04 -0.11995E-05 3696 0.427E-03 0.446E-03
DAV: 21 -0.729106263390E+04 -0.43853E-04 -0.82735E-06 3664 0.340E-03 0.385E-03
DAV: 22 -0.729106264845E+04 -0.14545E-04 -0.58586E-06 3600 0.202E-03 0.262E-03
DAV: 23 -0.729106265760E+04 -0.91546E-05 -0.19805E-06 3536 0.111E-03
6 F= -.72910627E+04 E0= -.72911011E+04 d E =-.145447E+03
curvature: -0.15 expect dE=-0.297E+02 dE for cont linesearch -0.107E+01
ZBRENT: interpolating
opt : 0.4499 next Energy= -7291.888956 (dE=-0.146E+03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729183249410E+04 -0.76985E+00 -0.79686E+01 4560 0.672E+00 0.280E+00
DAV: 2 -0.729218182064E+04 -0.34933E+00 -0.41098E+00 5576 0.128E+00 0.299E+00
DAV: 3 -0.729203122547E+04 0.15060E+00 -0.15584E-01 5872 0.544E-01 0.147E+00
DAV: 4 -0.729202816204E+04 0.30634E-02 -0.17513E-01 5344 0.250E-01 0.138E+00
DAV: 5 -0.729204330062E+04 -0.15139E-01 -0.13709E-01 6360 0.264E-01 0.212E+00
DAV: 6 -0.729201488732E+04 0.28413E-01 -0.41656E-02 5496 0.192E-01 0.791E-01
DAV: 7 -0.729201524848E+04 -0.36116E-03 -0.12072E-02 5464 0.112E-01 0.267E-01
DAV: 8 -0.729201668585E+04 -0.14374E-02 -0.94815E-03 4784 0.749E-02 0.225E-01
DAV: 9 -0.729201643090E+04 0.25495E-03 -0.35538E-03 5120 0.391E-02 0.177E-01
DAV: 10 -0.729201619263E+04 0.23828E-03 -0.10144E-03 5200 0.239E-02 0.701E-02
DAV: 11 -0.729201627716E+04 -0.84530E-04 -0.36409E-04 5032 0.154E-02 0.441E-02
DAV: 12 -0.729201628779E+04 -0.10630E-04 -0.11145E-04 5200 0.924E-03 0.158E-02
DAV: 13 -0.729201630594E+04 -0.18152E-04 -0.39760E-05 3728 0.568E-03 0.118E-02
DAV: 14 -0.729201630980E+04 -0.38591E-05 -0.16938E-05 3464 0.379E-03
7 F= -.72920163E+04 E0= -.72920535E+04 d E =-.146401E+03
curvature: -0.12 expect dE=-0.275E+02 dE for cont linesearch -0.166E-01
trial: gam= 0.41333 g(F)= 0.234E+03 g(S)= 0.000E+00 ort = 0.876E+01 (trialstep = 0.890E+00)
search vector abs. value= 0.334E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.708922187769E+04 0.20279E+03 -0.36797E+04 4600 0.142E+02 0.903E+01
DAV: 2 -0.729846893331E+04 -0.20925E+03 -0.21571E+03 5440 0.308E+01 0.469E+01
DAV: 3 -0.727884896867E+04 0.19620E+02 -0.80206E+01 5936 0.927E+00 0.326E+01
DAV: 4 -0.727537069516E+04 0.34783E+01 -0.40850E+01 5648 0.547E+00 0.234E+01
DAV: 5 -0.727568995135E+04 -0.31926E+00 -0.12526E+01 5800 0.316E+00 0.228E+01
DAV: 6 -0.727361817216E+04 0.20718E+01 -0.44827E+00 6144 0.236E+00 0.130E+01
DAV: 7 -0.727297620566E+04 0.64197E+00 -0.97936E+00 6368 0.284E+00 0.922E+00
DAV: 8 -0.727266263540E+04 0.31357E+00 -0.96312E+00 5696 0.147E+00 0.468E+00
DAV: 9 -0.727237737555E+04 0.28526E+00 -0.72636E-01 5600 0.886E-01 0.348E+00
DAV: 10 -0.727232967633E+04 0.47699E-01 -0.62403E-01 5680 0.631E-01 0.346E+00
DAV: 11 -0.727218939536E+04 0.14028E+00 -0.13562E-01 5664 0.461E-01 0.128E+00
DAV: 12 -0.727217443654E+04 0.14959E-01 -0.25036E-01 5616 0.420E-01 0.892E-01
DAV: 13 -0.727216827785E+04 0.61587E-02 -0.15983E-01 5144 0.234E-01 0.502E-01
DAV: 14 -0.727216584728E+04 0.24306E-02 -0.16803E-02 5328 0.101E-01 0.369E-01
DAV: 15 -0.727216477017E+04 0.10771E-02 -0.16572E-02 5776 0.107E-01 0.316E-01
DAV: 16 -0.727216384822E+04 0.92195E-03 -0.10796E-02 5440 0.678E-02 0.830E-02
DAV: 17 -0.727216408922E+04 -0.24100E-03 -0.15716E-03 5288 0.365E-02 0.552E-02
DAV: 18 -0.727216420288E+04 -0.11367E-03 -0.25466E-04 5456 0.247E-02 0.421E-02
DAV: 19 -0.727216434532E+04 -0.14244E-03 -0.19332E-04 5376 0.223E-02 0.369E-02
DAV: 20 -0.727216444875E+04 -0.10342E-03 -0.22228E-04 5312 0.153E-02 0.249E-02
DAV: 21 -0.727216451921E+04 -0.70465E-04 -0.68170E-05 5160 0.987E-03 0.109E-02
DAV: 22 -0.727216459208E+04 -0.72866E-04 -0.25937E-05 4208 0.805E-03 0.118E-02
DAV: 23 -0.727216463613E+04 -0.44049E-04 -0.20311E-05 4136 0.669E-03 0.572E-03
DAV: 24 -0.727216465780E+04 -0.21672E-04 -0.20446E-05 4240 0.382E-03 0.433E-03
DAV: 25 -0.727216466624E+04 -0.84387E-05 -0.22591E-06 3496 0.141E-03
8 F= -.72721647E+04 E0= -.72721835E+04 d E =0.198516E+02
trial-energy change: 19.851644 1 .order 25.791874 -211.331278 262.915025
step: 0.4132(harm= 0.3966) dis= 0.30303 next Energy= -7341.672276 (dE=-0.497E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729844804067E+04 -0.26283E+02 -0.11237E+04 4560 0.779E+01 0.434E+01
DAV: 2 -0.734608988456E+04 -0.47642E+02 -0.58902E+02 5472 0.154E+01 0.257E+01
DAV: 3 -0.734038232678E+04 0.57076E+01 -0.26091E+01 6248 0.491E+00 0.173E+01
DAV: 4 -0.734034381389E+04 0.38513E-01 -0.15460E+01 5832 0.296E+00 0.153E+01
DAV: 5 -0.733883032240E+04 0.15135E+01 -0.58612E+00 6304 0.263E+00 0.706E+00
DAV: 6 -0.733863203882E+04 0.19828E+00 -0.20865E+00 5352 0.125E+00 0.358E+00
DAV: 7 -0.733857872931E+04 0.53310E-01 -0.71616E-01 5800 0.909E-01 0.365E+00
DAV: 8 -0.733853176411E+04 0.46965E-01 -0.42646E-01 5760 0.553E-01 0.234E+00
DAV: 9 -0.733850689056E+04 0.24874E-01 -0.22887E-01 5832 0.413E-01 0.114E+00
DAV: 10 -0.733850202540E+04 0.48652E-02 -0.53793E-02 5152 0.221E-01 0.574E-01
DAV: 11 -0.733850160693E+04 0.41847E-03 -0.20410E-02 5472 0.138E-01 0.426E-01
DAV: 12 -0.733850005111E+04 0.15558E-02 -0.55875E-03 5392 0.877E-02 0.184E-01
DAV: 13 -0.733850024550E+04 -0.19439E-03 -0.41212E-03 5328 0.582E-02 0.142E-01
DAV: 14 -0.733850035282E+04 -0.10732E-03 -0.13597E-03 5280 0.312E-02 0.641E-02
DAV: 15 -0.733850055980E+04 -0.20698E-03 -0.35329E-04 5240 0.210E-02 0.303E-02
DAV: 16 -0.733850074329E+04 -0.18349E-03 -0.11740E-04 5264 0.182E-02 0.266E-02
DAV: 17 -0.733850085529E+04 -0.11200E-03 -0.12320E-04 5576 0.132E-02 0.197E-02
DAV: 18 -0.733850092462E+04 -0.69329E-04 -0.36980E-05 4616 0.841E-03 0.164E-02
DAV: 19 -0.733850096613E+04 -0.41517E-04 -0.17593E-05 3752 0.578E-03 0.170E-02
DAV: 20 -0.733850098086E+04 -0.14723E-04 -0.10114E-05 3592 0.419E-03 0.107E-02
DAV: 21 -0.733850098861E+04 -0.77536E-05 -0.58658E-06 3496 0.251E-03
9 F= -.73385010E+04 E0= -.73385306E+04 d E =-.464847E+02
curvature: -0.28 expect dE=-0.670E+02 dE for cont linesearch -0.283E-05
trial: gam= 0.90220 g(F)= 0.241E+03 g(S)= 0.000E+00 ort =-0.582E-01 (trialstep = 0.518E+00)
search vector abs. value= 0.512E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727300831959E+04 0.65493E+02 -0.17030E+04 4560 0.966E+01 0.518E+01
DAV: 2 -0.734536656600E+04 -0.72358E+02 -0.83285E+02 5344 0.187E+01 0.293E+01
DAV: 3 -0.734019069850E+04 0.51759E+01 -0.27795E+01 5512 0.447E+00 0.205E+01
DAV: 4 -0.733845643967E+04 0.17343E+01 -0.72285E+00 5320 0.228E+00 0.116E+01
DAV: 5 -0.733787264172E+04 0.58380E+00 -0.27852E+00 5480 0.153E+00 0.323E+00
DAV: 6 -0.733789035370E+04 -0.17712E-01 -0.85262E-01 5248 0.767E-01 0.165E+00
DAV: 7 -0.733789108399E+04 -0.73029E-03 -0.15654E-01 5280 0.367E-01 0.103E+00
DAV: 8 -0.733789044849E+04 0.63551E-03 -0.44242E-02 5248 0.250E-01 0.546E-01
DAV: 9 -0.733789099980E+04 -0.55131E-03 -0.15976E-02 5216 0.150E-01 0.251E-01
DAV: 10 -0.733789255678E+04 -0.15570E-02 -0.51905E-03 5256 0.863E-02 0.130E-01
DAV: 11 -0.733789400867E+04 -0.14519E-02 -0.20656E-03 5288 0.491E-02 0.819E-02
DAV: 12 -0.733789531079E+04 -0.13021E-02 -0.84476E-04 5320 0.343E-02 0.491E-02
DAV: 13 -0.733789662768E+04 -0.13169E-02 -0.44018E-04 5368 0.288E-02 0.296E-02
DAV: 14 -0.733789749311E+04 -0.86543E-03 -0.30432E-04 5656 0.230E-02 0.222E-02
DAV: 15 -0.733789817692E+04 -0.68381E-03 -0.13400E-04 5328 0.207E-02 0.141E-02
DAV: 16 -0.733789864958E+04 -0.47266E-03 -0.11834E-04 5048 0.204E-02 0.954E-03
DAV: 17 -0.733789882957E+04 -0.17999E-03 -0.17859E-04 5400 0.147E-02 0.110E-02
DAV: 18 -0.733789886617E+04 -0.36592E-04 -0.35174E-05 4400 0.515E-03 0.104E-02
DAV: 19 -0.733789888342E+04 -0.17252E-04 -0.29266E-06 3440 0.263E-03 0.821E-03
DAV: 20 -0.733789893150E+04 -0.48079E-04 -0.15110E-05 3800 0.116E-02 0.471E-03
DAV: 21 -0.733789893697E+04 -0.54739E-05 -0.23997E-05 4256 0.415E-03
10 F= -.73378989E+04 E0= -.73379127E+04 d E =0.602052E+00
trial-energy change: 0.602052 1 .order -7.415726 -124.614759 109.783307
step: 0.2489(harm= 0.2754) dis= 0.14348 next Energy= -7367.544952 (dE=-0.290E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735373473486E+04 -0.15836E+02 -0.47770E+03 4552 0.514E+01 0.209E+01
DAV: 2 -0.736889445927E+04 -0.15160E+02 -0.18826E+02 5376 0.884E+00 0.128E+01
DAV: 3 -0.736743122849E+04 0.14632E+01 -0.75749E+00 5376 0.243E+00 0.853E+00
DAV: 4 -0.736712272321E+04 0.30851E+00 -0.30629E+00 5488 0.157E+00 0.555E+00
DAV: 5 -0.736701208493E+04 0.11064E+00 -0.22623E+00 6440 0.119E+00 0.317E+00
DAV: 6 -0.736690787908E+04 0.10421E+00 -0.64951E-01 5112 0.636E-01 0.139E+00
DAV: 7 -0.736691852602E+04 -0.10647E-01 -0.38059E-01 5816 0.510E-01 0.142E+00
DAV: 8 -0.736689457957E+04 0.23946E-01 -0.79345E-02 5152 0.306E-01 0.565E-01
DAV: 9 -0.736689310325E+04 0.14763E-02 -0.22886E-02 5040 0.148E-01 0.394E-01
DAV: 10 -0.736689165912E+04 0.14441E-02 -0.79194E-03 5568 0.970E-02 0.153E-01
DAV: 11 -0.736689164418E+04 0.14942E-04 -0.49590E-03 5208 0.567E-02 0.857E-02
DAV: 12 -0.736689167144E+04 -0.27261E-04 -0.10679E-03 5344 0.263E-02 0.608E-02
DAV: 13 -0.736689167378E+04 -0.23397E-05 -0.18752E-04 5448 0.157E-02 0.356E-02
DAV: 14 -0.736689173140E+04 -0.57613E-04 -0.65811E-05 4824 0.170E-02 0.193E-02
DAV: 15 -0.736689178777E+04 -0.56372E-04 -0.72055E-05 5272 0.136E-02 0.126E-02
DAV: 16 -0.736689185111E+04 -0.63338E-04 -0.59579E-05 5096 0.111E-02 0.101E-02
DAV: 17 -0.736689190097E+04 -0.49860E-04 -0.21699E-05 3936 0.852E-03 0.548E-03
DAV: 18 -0.736689193491E+04 -0.33942E-04 -0.23089E-05 3976 0.613E-03 0.407E-03
DAV: 19 -0.736689194662E+04 -0.11716E-04 -0.10562E-05 3624 0.295E-03 0.354E-03
DAV: 20 -0.736689195211E+04 -0.54839E-05 -0.21401E-06 3400 0.143E-03
11 F= -.73668920E+04 E0= -.73669066E+04 d E =-.283910E+02
curvature: -0.29 expect dE=-0.396E+02 dE for cont linesearch -0.393E-04
trial: gam= 0.50671 g(F)= 0.136E+03 g(S)= 0.000E+00 ort = 0.264E+00 (trialstep = 0.464E+00)
search vector abs. value= 0.268E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735601343605E+04 0.10879E+02 -0.81290E+03 4560 0.656E+01 0.336E+01
DAV: 2 -0.738293968609E+04 -0.26926E+02 -0.32407E+02 5352 0.110E+01 0.166E+01
DAV: 3 -0.738067391502E+04 0.22658E+01 -0.10381E+01 5448 0.254E+00 0.109E+01
DAV: 4 -0.737966999831E+04 0.10039E+01 -0.41817E+00 5320 0.176E+00 0.397E+00
DAV: 5 -0.737964153629E+04 0.28462E-01 -0.95298E-01 5480 0.902E-01 0.157E+00
DAV: 6 -0.737964266687E+04 -0.11306E-02 -0.24248E-01 5296 0.426E-01 0.755E-01
DAV: 7 -0.737963791458E+04 0.47523E-02 -0.32290E-02 5336 0.199E-01 0.386E-01
DAV: 8 -0.737963459514E+04 0.33194E-02 -0.90494E-03 5416 0.138E-01 0.166E-01
DAV: 9 -0.737963347073E+04 0.11244E-02 -0.45808E-03 5552 0.926E-02 0.965E-02
DAV: 10 -0.737963301300E+04 0.45773E-03 -0.22111E-03 5456 0.585E-02 0.657E-02
DAV: 11 -0.737963257143E+04 0.44156E-03 -0.20167E-04 5560 0.471E-02 0.343E-02
DAV: 12 -0.737963238019E+04 0.19124E-03 -0.33182E-04 5528 0.447E-02 0.224E-02
DAV: 13 -0.737963241045E+04 -0.30256E-04 -0.60878E-04 5616 0.317E-02 0.204E-02
DAV: 14 -0.737963244843E+04 -0.37984E-04 -0.25067E-04 5352 0.151E-02 0.145E-02
DAV: 15 -0.737963246990E+04 -0.21468E-04 -0.14365E-05 3592 0.102E-02 0.791E-03
DAV: 16 -0.737963251135E+04 -0.41449E-04 -0.24509E-05 4104 0.729E-03 0.590E-03
DAV: 17 -0.737963252658E+04 -0.15233E-04 -0.17816E-05 3728 0.349E-03 0.351E-03
DAV: 18 -0.737963253626E+04 -0.96761E-05 -0.26418E-06 3432 0.160E-03
12 F= -.73796325E+04 E0= -.73796421E+04 d E =-.127406E+02
trial-energy change: -12.740584 1 .order 2.311699 -63.413326 68.036725
step: 0.2974(harm= 0.2240) dis= 0.15508 next Energy= -7391.160053 (dE=-0.243E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738770785712E+04 -0.80753E+01 -0.10839E+03 4560 0.243E+01 0.874E+00
DAV: 2 -0.739033997653E+04 -0.26321E+01 -0.37168E+01 5376 0.389E+00 0.598E+00
DAV: 3 -0.738995801580E+04 0.38196E+00 -0.14241E+00 5408 0.967E-01 0.381E+00
DAV: 4 -0.738982400494E+04 0.13401E+00 -0.63188E-01 5296 0.724E-01 0.160E+00
DAV: 5 -0.738981540255E+04 0.86024E-02 -0.18278E-01 5192 0.368E-01 0.729E-01
DAV: 6 -0.738981474916E+04 0.65340E-03 -0.52108E-02 5200 0.188E-01 0.324E-01
DAV: 7 -0.738981368516E+04 0.10640E-02 -0.69476E-03 5312 0.800E-02 0.171E-01
DAV: 8 -0.738981335094E+04 0.33421E-03 -0.19205E-03 5216 0.514E-02 0.659E-02
DAV: 9 -0.738981330640E+04 0.44548E-04 -0.71746E-04 5312 0.283E-02 0.384E-02
DAV: 10 -0.738981330481E+04 0.15820E-05 -0.19056E-04 5408 0.159E-02 0.236E-02
DAV: 11 -0.738981332550E+04 -0.20687E-04 -0.61101E-05 4992 0.142E-02 0.130E-02
DAV: 12 -0.738981336156E+04 -0.36056E-04 -0.44980E-05 4960 0.114E-02 0.987E-03
DAV: 13 -0.738981339777E+04 -0.36215E-04 -0.48487E-05 5224 0.827E-03 0.662E-03
DAV: 14 -0.738981341975E+04 -0.21976E-04 -0.12125E-05 3984 0.403E-03 0.422E-03
DAV: 15 -0.738981343841E+04 -0.18664E-04 -0.26026E-06 3560 0.311E-03 0.228E-03
DAV: 16 -0.738981344982E+04 -0.11407E-04 -0.41022E-06 3520 0.196E-03 0.144E-03
DAV: 17 -0.738981345494E+04 -0.51182E-05 -0.12007E-06 3528 0.103E-03
13 F= -.73898135E+04 E0= -.73898291E+04 d E =-.229215E+02
curvature: -0.20 expect dE=-0.154E+02 dE for cont linesearch -0.178E-01
trial: gam= 0.43463 g(F)= 0.774E+02 g(S)= 0.000E+00 ort = 0.490E+01 (trialstep = 0.431E+00)
search vector abs. value= 0.132E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738973491136E+04 0.78538E-01 -0.34554E+03 4560 0.435E+01 0.168E+01
DAV: 2 -0.739943175454E+04 -0.96968E+01 -0.12025E+02 5368 0.686E+00 0.106E+01
DAV: 3 -0.739840242374E+04 0.10293E+01 -0.40598E+00 5424 0.161E+00 0.678E+00
DAV: 4 -0.739797249065E+04 0.42993E+00 -0.14159E+00 5304 0.106E+00 0.253E+00
DAV: 5 -0.739796177190E+04 0.10719E-01 -0.44157E-01 5352 0.548E-01 0.957E-01
DAV: 6 -0.739795939006E+04 0.23818E-02 -0.90603E-02 5408 0.255E-01 0.469E-01
DAV: 7 -0.739795752304E+04 0.18670E-02 -0.11568E-02 5464 0.111E-01 0.222E-01
DAV: 8 -0.739795688259E+04 0.64044E-03 -0.43887E-03 5360 0.716E-02 0.104E-01
DAV: 9 -0.739795681616E+04 0.66433E-04 -0.11229E-03 5472 0.390E-02 0.584E-02
DAV: 10 -0.739795687589E+04 -0.59732E-04 -0.36277E-04 5424 0.261E-02 0.331E-02
DAV: 11 -0.739795700780E+04 -0.13191E-03 -0.11374E-04 5504 0.217E-02 0.195E-02
DAV: 12 -0.739795718413E+04 -0.17633E-03 -0.16263E-04 5752 0.178E-02 0.132E-02
DAV: 13 -0.739795731041E+04 -0.12628E-03 -0.10073E-04 5320 0.929E-03 0.111E-02
DAV: 14 -0.739795738428E+04 -0.73877E-04 -0.83033E-06 3680 0.365E-03 0.622E-03
DAV: 15 -0.739795748062E+04 -0.96339E-04 -0.15273E-05 3912 0.356E-03 0.305E-03
DAV: 16 -0.739795751343E+04 -0.32803E-04 -0.66260E-06 3656 0.216E-03 0.204E-03
DAV: 17 -0.739795753247E+04 -0.19039E-04 -0.24825E-06 3576 0.121E-03 0.149E-03
DAV: 18 -0.739795754388E+04 -0.11417E-04 -0.15702E-06 3544 0.798E-04 0.100E-03
DAV: 19 -0.739795754820E+04 -0.43142E-05 -0.89523E-07 3536 0.630E-04
14 F= -.73979575E+04 E0= -.73979775E+04 d E =-.814409E+01
trial-energy change: -8.144093 1 .order -7.675423 -34.255064 18.904217
step: 0.2828(harm= 0.2777) dis= 0.09498 next Energy= -7401.187048 (dE=-0.114E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.740028764140E+04 -0.23301E+01 -0.41089E+02 4552 0.150E+01 0.512E+00
DAV: 2 -0.740128386953E+04 -0.99623E+00 -0.13252E+01 5376 0.234E+00 0.348E+00
DAV: 3 -0.740115689384E+04 0.12698E+00 -0.50917E-01 5408 0.587E-01 0.212E+00
DAV: 4 -0.740111851848E+04 0.38375E-01 -0.19007E-01 5272 0.381E-01 0.806E-01
DAV: 5 -0.740111779470E+04 0.72378E-03 -0.45970E-02 5336 0.179E-01 0.321E-01
DAV: 6 -0.740111765688E+04 0.13782E-03 -0.11536E-02 5296 0.852E-02 0.172E-01
DAV: 7 -0.740111735733E+04 0.29955E-03 -0.14840E-03 5336 0.389E-02 0.808E-02
DAV: 8 -0.740111744575E+04 -0.88426E-04 -0.53340E-04 5272 0.224E-02 0.300E-02
DAV: 9 -0.740111754230E+04 -0.96551E-04 -0.10742E-04 5472 0.119E-02 0.178E-02
DAV: 10 -0.740111764516E+04 -0.10285E-03 -0.36382E-05 4624 0.797E-03 0.100E-02
DAV: 11 -0.740111773976E+04 -0.94605E-04 -0.16067E-05 3792 0.665E-03 0.645E-03
DAV: 12 -0.740111780991E+04 -0.70146E-04 -0.20523E-05 3904 0.554E-03 0.404E-03
DAV: 13 -0.740111784533E+04 -0.35421E-04 -0.10711E-05 3608 0.310E-03 0.328E-03
DAV: 14 -0.740111786192E+04 -0.16587E-04 -0.29533E-06 3520 0.143E-03 0.197E-03
DAV: 15 -0.740111787586E+04 -0.13940E-04 -0.22407E-06 3528 0.112E-03 0.849E-04
DAV: 16 -0.740111787927E+04 -0.34090E-05 -0.91906E-07 3512 0.652E-04
15 F= -.74011179E+04 E0= -.74011370E+04 d E =-.113044E+02
curvature: -0.23 expect dE=-0.126E+02 dE for cont linesearch -0.366E-03
trial: gam= 0.75625 g(F)= 0.547E+02 g(S)= 0.000E+00 ort = 0.458E+00 (trialstep = 0.401E+00)
search vector abs. value= 0.131E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.740725344185E+04 -0.61356E+01 -0.24635E+03 4552 0.365E+01 0.129E+01
DAV: 2 -0.741277245032E+04 -0.55190E+01 -0.70251E+01 5392 0.532E+00 0.790E+00
DAV: 3 -0.741228244610E+04 0.49000E+00 -0.22682E+00 5432 0.121E+00 0.520E+00
DAV: 4 -0.741212497659E+04 0.15747E+00 -0.88301E-01 5272 0.828E-01 0.188E+00
DAV: 5 -0.741212808831E+04 -0.31117E-02 -0.21321E-01 5504 0.404E-01 0.715E-01
DAV: 6 -0.741212852823E+04 -0.43992E-03 -0.48337E-02 5144 0.176E-01 0.342E-01
DAV: 7 -0.741212804362E+04 0.48462E-03 -0.79006E-03 5248 0.752E-02 0.171E-01
DAV: 8 -0.741212792534E+04 0.11828E-03 -0.25384E-03 5272 0.479E-02 0.685E-02
DAV: 9 -0.741212798906E+04 -0.63721E-04 -0.64500E-04 5312 0.288E-02 0.381E-02
DAV: 10 -0.741212805763E+04 -0.68568E-04 -0.21531E-04 5280 0.156E-02 0.227E-02
DAV: 11 -0.741212813714E+04 -0.79510E-04 -0.51138E-05 4944 0.129E-02 0.117E-02
DAV: 12 -0.741212820096E+04 -0.63825E-04 -0.38405E-05 4592 0.112E-02 0.831E-03
DAV: 13 -0.741212824517E+04 -0.44204E-04 -0.44151E-05 5152 0.887E-03 0.682E-03
DAV: 14 -0.741212826671E+04 -0.21543E-04 -0.13162E-05 3744 0.476E-03 0.463E-03
DAV: 15 -0.741212828095E+04 -0.14235E-04 -0.34303E-06 3512 0.348E-03 0.225E-03
DAV: 16 -0.741212829081E+04 -0.98680E-05 -0.43541E-06 3520 0.256E-03
16 F= -.74121283E+04 E0= -.74121385E+04 d E =-.110104E+02
trial-energy change: -11.010412 1 .order -10.991951 -22.102663 0.118761
step: 0.3991(harm= 0.3991) dis= 0.16582 next Energy= -7412.110147 (dE=-0.110E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741212849403E+04 -0.21309E-03 -0.71035E-02 4648 0.196E-01 0.592E-02
DAV: 2 -0.741212862828E+04 -0.13425E-03 -0.17453E-03 5368 0.273E-02 0.400E-02
DAV: 3 -0.741212861498E+04 0.13298E-04 -0.65337E-05 5184 0.673E-03 0.236E-02
DAV: 4 -0.741212861339E+04 0.15922E-05 -0.22048E-05 3720 0.467E-03 0.835E-03
DAV: 5 -0.741212861402E+04 -0.62573E-06 -0.74227E-06 3384 0.269E-03 0.396E-03
DAV: 6 -0.741212861425E+04 -0.23597E-06 -0.20102E-06 3296 0.132E-03 0.242E-03
DAV: 7 -0.741212861442E+04 -0.16863E-06 -0.64938E-07 3248 0.687E-04 0.136E-03
DAV: 8 -0.741212861459E+04 -0.16918E-06 -0.19837E-07 3232 0.392E-04 0.597E-04
DAV: 9 -0.741212861469E+04 -0.10402E-06 -0.71163E-08 3216 0.249E-04 0.252E-04
DAV: 10 -0.741212861476E+04 -0.66793E-07 -0.23858E-08 2984 0.133E-04
17 F= -.74121286E+04 E0= -.74121388E+04 d E =-.110107E+02
curvature: -0.47 expect dE=-0.287E+02 dE for cont linesearch -0.681E-07
trial: gam= 1.05677 g(F)= 0.605E+02 g(S)= 0.000E+00 ort = 0.434E-02 (trialstep = 0.254E+00)
search vector abs. value= 0.207E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741858105685E+04 -0.64524E+01 -0.15033E+03 4552 0.284E+01 0.932E+00
DAV: 2 -0.742185865251E+04 -0.32776E+01 -0.41147E+01 5336 0.405E+00 0.620E+00
DAV: 3 -0.742157372286E+04 0.28493E+00 -0.12883E+00 5416 0.912E-01 0.407E+00
DAV: 4 -0.742146600737E+04 0.10772E+00 -0.51473E-01 5288 0.665E-01 0.141E+00
DAV: 5 -0.742146973481E+04 -0.37274E-02 -0.14378E-01 5296 0.317E-01 0.584E-01
DAV: 6 -0.742146939128E+04 0.34354E-03 -0.31605E-02 5264 0.145E-01 0.283E-01
DAV: 7 -0.742146896619E+04 0.42509E-03 -0.42785E-03 5232 0.631E-02 0.136E-01
DAV: 8 -0.742146888415E+04 0.82039E-04 -0.13519E-03 5232 0.404E-02 0.515E-02
DAV: 9 -0.742146893445E+04 -0.50302E-04 -0.41073E-04 5312 0.219E-02 0.310E-02
DAV: 10 -0.742146898207E+04 -0.47619E-04 -0.13912E-04 5400 0.150E-02 0.187E-02
DAV: 11 -0.742146903083E+04 -0.48755E-04 -0.30168E-05 4312 0.127E-02 0.103E-02
DAV: 12 -0.742146907100E+04 -0.40169E-04 -0.32441E-05 4368 0.125E-02 0.683E-03
DAV: 13 -0.742146909429E+04 -0.23290E-04 -0.43817E-05 4992 0.109E-02 0.564E-03
DAV: 14 -0.742146910447E+04 -0.10183E-04 -0.36643E-05 4480 0.618E-03 0.608E-03
DAV: 15 -0.742146910629E+04 -0.18207E-05 -0.43703E-06 3408 0.209E-03
18 F= -.74214691E+04 E0= -.74214796E+04 d E =-.934049E+01
trial-energy change: -9.340492 1 .order -9.585975 -15.365535 -3.806415
step: 0.3558(harm= 0.3376) dis= 0.17620 next Energy= -7422.216200 (dE=-0.101E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742171684980E+04 -0.24775E+00 -0.24167E+02 4544 0.114E+01 0.348E+00
DAV: 2 -0.742220988988E+04 -0.49304E+00 -0.62419E+00 5328 0.159E+00 0.237E+00
DAV: 3 -0.742216437499E+04 0.45515E-01 -0.19708E-01 5464 0.366E-01 0.147E+00
DAV: 4 -0.742215030272E+04 0.14072E-01 -0.79994E-02 5184 0.266E-01 0.494E-01
DAV: 5 -0.742215117324E+04 -0.87052E-03 -0.22713E-02 5512 0.134E-01 0.221E-01
DAV: 6 -0.742215103776E+04 0.13547E-03 -0.53092E-03 5240 0.617E-02 0.120E-01
DAV: 7 -0.742215088182E+04 0.15595E-03 -0.64466E-04 5272 0.258E-02 0.612E-02
DAV: 8 -0.742215080109E+04 0.80731E-04 -0.21611E-04 5368 0.218E-02 0.223E-02
DAV: 9 -0.742215079499E+04 0.60997E-05 -0.13329E-04 5408 0.136E-02 0.154E-02
DAV: 10 -0.742215079505E+04 -0.60507E-07 -0.52839E-05 5128 0.748E-03
19 F= -.74221508E+04 E0= -.74221646E+04 d E =-.100222E+02
curvature: -0.55 expect dE=-0.327E+02 dE for cont linesearch -0.672E-02
trial: gam= 0.93131 g(F)= 0.595E+02 g(S)= 0.000E+00 ort =-0.159E+01 (trialstep = 0.241E+00)
search vector abs. value= 0.236E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742695439249E+04 -0.48036E+01 -0.15209E+03 4552 0.286E+01 0.911E+00
DAV: 2 -0.743023712888E+04 -0.32827E+01 -0.41218E+01 5336 0.406E+00 0.622E+00
DAV: 3 -0.742993022301E+04 0.30691E+00 -0.12207E+00 5488 0.895E-01 0.401E+00
DAV: 4 -0.742982408342E+04 0.10614E+00 -0.58064E-01 5280 0.684E-01 0.133E+00
DAV: 5 -0.742982812764E+04 -0.40442E-02 -0.14329E-01 5368 0.319E-01 0.568E-01
DAV: 6 -0.742982784578E+04 0.28186E-03 -0.32861E-02 5344 0.147E-01 0.271E-01
DAV: 7 -0.742982738382E+04 0.46196E-03 -0.45190E-03 5248 0.598E-02 0.117E-01
DAV: 8 -0.742982731014E+04 0.73676E-04 -0.12202E-03 5312 0.321E-02 0.473E-02
DAV: 9 -0.742982729446E+04 0.15679E-04 -0.20080E-04 5544 0.155E-02 0.256E-02
DAV: 10 -0.742982729526E+04 -0.80079E-06 -0.72944E-05 5352 0.110E-02
20 F= -.74298273E+04 E0= -.74298415E+04 d E =-.767650E+01
trial-energy change: -7.676500 1 .order -8.043027 -13.951543 -2.134510
step: 0.2969(harm= 0.2840) dis= 0.11403 next Energy= -7430.072846 (dE=-0.792E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742991006925E+04 -0.82775E-01 -0.83442E+01 4544 0.670E+00 0.196E+00
DAV: 2 -0.743007500668E+04 -0.16494E+00 -0.20807E+00 5336 0.925E-01 0.138E+00
DAV: 3 -0.743005924487E+04 0.15762E-01 -0.62517E-02 5448 0.207E-01 0.841E-01
DAV: 4 -0.743005509931E+04 0.41456E-02 -0.27484E-02 5144 0.152E-01 0.261E-01
DAV: 5 -0.743005544947E+04 -0.35015E-03 -0.69868E-03 5464 0.697E-02 0.122E-01
DAV: 6 -0.743005543120E+04 0.18261E-04 -0.16422E-03 5280 0.330E-02 0.653E-02
DAV: 7 -0.743005539926E+04 0.31944E-04 -0.20995E-04 5320 0.135E-02 0.314E-02
DAV: 8 -0.743005540018E+04 -0.91825E-06 -0.72041E-05 5224 0.816E-03 0.110E-02
DAV: 9 -0.743005540454E+04 -0.43600E-05 -0.12474E-05 3512 0.412E-03 0.602E-03
DAV: 10 -0.743005540974E+04 -0.52000E-05 -0.58064E-06 3432 0.324E-03
21 F= -.74300554E+04 E0= -.74300697E+04 d E =-.790461E+01
curvature: -0.53 expect dE=-0.215E+02 dE for cont linesearch -0.111E-02
trial: gam= 0.64006 g(F)= 0.408E+02 g(S)= 0.000E+00 ort =-0.706E+00 (trialstep = 0.252E+00)
search vector abs. value= 0.137E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743544087782E+04 -0.53855E+01 -0.95966E+02 4552 0.226E+01 0.718E+00
DAV: 2 -0.743750546835E+04 -0.20646E+01 -0.25668E+01 5360 0.322E+00 0.465E+00
DAV: 3 -0.743732769321E+04 0.17778E+00 -0.78578E-01 5448 0.717E-01 0.290E+00
DAV: 4 -0.743727119430E+04 0.56499E-01 -0.29471E-01 5280 0.519E-01 0.974E-01
DAV: 5 -0.743727474127E+04 -0.35470E-02 -0.84572E-02 5360 0.245E-01 0.427E-01
DAV: 6 -0.743727425971E+04 0.48156E-03 -0.21176E-02 5312 0.124E-01 0.216E-01
DAV: 7 -0.743727356582E+04 0.69390E-03 -0.24784E-03 5528 0.608E-02 0.103E-01
DAV: 8 -0.743727314495E+04 0.42087E-03 -0.79274E-04 5760 0.539E-02 0.466E-02
DAV: 9 -0.743727284698E+04 0.29797E-03 -0.78669E-04 5632 0.455E-02 0.431E-02
DAV: 10 -0.743727272645E+04 0.12053E-03 -0.73950E-04 5392 0.281E-02 0.462E-02
DAV: 11 -0.743727270973E+04 0.16724E-04 -0.10504E-04 5120 0.692E-03 0.471E-02
DAV: 12 -0.743727272489E+04 -0.15166E-04 -0.68461E-06 3000 0.207E-03 0.495E-02
DAV: 13 -0.743727294089E+04 -0.21600E-03 -0.32390E-05 4680 0.195E-02 0.605E-02
DAV: 14 -0.743727333475E+04 -0.39386E-03 -0.22169E-04 6800 0.473E-02 0.687E-02
DAV: 15 -0.743727363659E+04 -0.30184E-03 -0.22627E-03 5272 0.523E-02 0.844E-02
DAV: 16 -0.743727393728E+04 -0.30069E-03 -0.22389E-04 6480 0.570E-02 0.843E-02
DAV: 17 -0.743727493811E+04 -0.10008E-02 -0.11809E-03 8176 0.109E-01 0.119E-01
DAV: 18 -0.743727411291E+04 0.82521E-03 -0.15286E-03 5480 0.908E-02 0.117E-01
DAV: 19 -0.743727365348E+04 0.45943E-03 -0.80565E-04 7056 0.541E-02 0.773E-02
DAV: 20 -0.743727340189E+04 0.25158E-03 -0.99876E-04 6088 0.448E-02 0.450E-02
DAV: 21 -0.743727329843E+04 0.10346E-03 -0.58997E-04 5456 0.279E-02 0.401E-02
DAV: 22 -0.743727307955E+04 0.21888E-03 -0.55280E-05 5424 0.276E-02 0.450E-02
DAV: 23 -0.743727202991E+04 0.10496E-02 -0.78143E-04 7416 0.104E-01 0.617E-02
DAV: 24 -0.743727154401E+04 0.48590E-03 -0.23311E-03 6376 0.762E-02 0.697E-02
DAV: 25 -0.743727154013E+04 0.38861E-05 -0.19420E-03 5200 0.384E-02 0.872E-02
DAV: 26 -0.743727150653E+04 0.33597E-04 -0.22235E-04 5272 0.110E-02 0.893E-02
DAV: 27 -0.743727150317E+04 0.33591E-05 -0.65969E-06 3184 0.356E-03
22 F= -.74372715E+04 E0= -.74372763E+04 d E =-.721609E+01
trial-energy change: -7.216093 1 .order -7.171481 -10.153561 -4.189401
step: 0.4165(harm= 0.4287) dis= 0.12537 next Energy= -7438.653684 (dE=-0.860E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743782781889E+04 -0.55631E+00 -0.41223E+02 4544 0.149E+01 0.466E+00
DAV: 2 -0.743869886999E+04 -0.87105E+00 -0.10897E+01 5368 0.210E+00 0.308E+00
DAV: 3 -0.743861598749E+04 0.82882E-01 -0.34650E-01 5432 0.478E-01 0.187E+00
DAV: 4 -0.743859172387E+04 0.24264E-01 -0.13091E-01 5200 0.336E-01 0.603E-01
DAV: 5 -0.743859342148E+04 -0.16976E-02 -0.34321E-02 5312 0.150E-01 0.268E-01
DAV: 6 -0.743859324242E+04 0.17906E-03 -0.79160E-03 5320 0.732E-02 0.138E-01
DAV: 7 -0.743859304312E+04 0.19930E-03 -0.10474E-03 5480 0.324E-02 0.640E-02
DAV: 8 -0.743859303519E+04 0.79264E-05 -0.38832E-04 5288 0.197E-02 0.233E-02
DAV: 9 -0.743859304565E+04 -0.10457E-04 -0.87851E-05 5360 0.974E-03 0.135E-02
DAV: 10 -0.743859305704E+04 -0.11390E-04 -0.17450E-05 3768 0.594E-03 0.693E-03
DAV: 11 -0.743859306962E+04 -0.12587E-04 -0.73797E-06 3600 0.543E-03 0.476E-03
DAV: 12 -0.743859308190E+04 -0.12281E-04 -0.80681E-06 3608 0.564E-03 0.251E-03
DAV: 13 -0.743859308974E+04 -0.78347E-05 -0.13694E-05 3568 0.338E-03
23 F= -.74385931E+04 E0= -.74385975E+04 d E =-.853768E+01
curvature: -0.72 expect dE=-0.270E+02 dE for cont linesearch -0.548E-02
trial: gam= 0.91105 g(F)= 0.374E+02 g(S)= 0.000E+00 ort =-0.102E+01 (trialstep = 0.261E+00)
search vector abs. value= 0.149E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744271331892E+04 -0.41202E+01 -0.10696E+03 4544 0.239E+01 0.758E+00
DAV: 2 -0.744493156890E+04 -0.22182E+01 -0.27700E+01 5352 0.335E+00 0.496E+00
DAV: 3 -0.744472374918E+04 0.20782E+00 -0.83693E-01 5456 0.754E-01 0.310E+00
DAV: 4 -0.744466219508E+04 0.61554E-01 -0.35537E-01 5272 0.552E-01 0.102E+00
DAV: 5 -0.744466605994E+04 -0.38649E-02 -0.91060E-02 5328 0.251E-01 0.451E-01
DAV: 6 -0.744466567385E+04 0.38609E-03 -0.22653E-02 5312 0.123E-01 0.218E-01
DAV: 7 -0.744466514800E+04 0.52585E-03 -0.26885E-03 5392 0.500E-02 0.996E-02
DAV: 8 -0.744466510010E+04 0.47903E-04 -0.10444E-03 5256 0.296E-02 0.388E-02
DAV: 9 -0.744466509749E+04 0.26139E-05 -0.17254E-04 5464 0.146E-02 0.208E-02
DAV: 10 -0.744466510868E+04 -0.11192E-04 -0.56741E-05 5104 0.107E-02 0.117E-02
DAV: 11 -0.744466512557E+04 -0.16890E-04 -0.25006E-05 4296 0.838E-03 0.877E-03
DAV: 12 -0.744466514651E+04 -0.20938E-04 -0.17037E-05 3816 0.794E-03 0.469E-03
DAV: 13 -0.744466516370E+04 -0.17198E-04 -0.24697E-05 4456 0.537E-03 0.559E-03
DAV: 14 -0.744466516979E+04 -0.60879E-05 -0.61464E-06 3528 0.228E-03
24 F= -.74446652E+04 E0= -.74446694E+04 d E =-.607208E+01
trial-energy change: -6.072080 1 .order -6.021533 -9.522187 -2.520879
step: 0.3501(harm= 0.3552) dis= 0.10692 next Energy= -7445.096090 (dE=-0.650E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744487036392E+04 -0.20520E+00 -0.12419E+02 4544 0.815E+00 0.251E+00
DAV: 2 -0.744511443529E+04 -0.24407E+00 -0.31134E+00 5344 0.113E+00 0.168E+00
DAV: 3 -0.744508936255E+04 0.25073E-01 -0.97595E-02 5432 0.260E-01 0.100E+00
DAV: 4 -0.744508326997E+04 0.60926E-02 -0.42332E-02 5136 0.189E-01 0.317E-01
DAV: 5 -0.744508378502E+04 -0.51505E-03 -0.10479E-02 5392 0.843E-02 0.154E-01
DAV: 6 -0.744508371052E+04 0.74494E-04 -0.24696E-03 5312 0.405E-02 0.777E-02
DAV: 7 -0.744508363358E+04 0.76940E-04 -0.30737E-04 5416 0.172E-02 0.348E-02
DAV: 8 -0.744508362873E+04 0.48573E-05 -0.13691E-04 5264 0.107E-02 0.137E-02
DAV: 9 -0.744508362916E+04 -0.43868E-06 -0.19694E-05 3832 0.516E-03 0.755E-03
DAV: 10 -0.744508363200E+04 -0.28310E-05 -0.87412E-06 3528 0.428E-03
25 F= -.74450836E+04 E0= -.74450879E+04 d E =-.649054E+01
curvature: -0.72 expect dE=-0.296E+02 dE for cont linesearch -0.586E-03
trial: gam= 1.00628 g(F)= 0.410E+02 g(S)= 0.000E+00 ort =-0.347E+00 (trialstep = 0.217E+00)
search vector abs. value= 0.191E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744858056108E+04 -0.34969E+01 -0.90024E+02 4544 0.219E+01 0.688E+00
DAV: 2 -0.745042377422E+04 -0.18432E+01 -0.23220E+01 5344 0.306E+00 0.478E+00
DAV: 3 -0.745025355598E+04 0.17022E+00 -0.72684E-01 5440 0.685E-01 0.304E+00
DAV: 4 -0.745019343568E+04 0.60120E-01 -0.30667E-01 5272 0.518E-01 0.104E+00
DAV: 5 -0.745019404163E+04 -0.60595E-03 -0.79456E-02 5288 0.235E-01 0.462E-01
DAV: 6 -0.745019354767E+04 0.49396E-03 -0.26901E-02 5320 0.133E-01 0.225E-01
DAV: 7 -0.745019302212E+04 0.52555E-03 -0.30120E-03 5408 0.531E-02 0.109E-01
DAV: 8 -0.745019292787E+04 0.94254E-04 -0.95505E-04 5216 0.285E-02 0.378E-02
DAV: 9 -0.745019289263E+04 0.35240E-04 -0.15361E-04 5584 0.147E-02 0.212E-02
DAV: 10 -0.745019287786E+04 0.14773E-04 -0.68303E-05 5264 0.115E-02 0.133E-02
DAV: 11 -0.745019287833E+04 -0.47631E-06 -0.42146E-05 4944 0.757E-03
26 F= -.74501929E+04 E0= -.74501970E+04 d E =-.510925E+01
trial-energy change: -5.109246 1 .order -5.364790 -8.829453 -1.900126
step: 0.3037(harm= 0.2770) dis= 0.11314 next Energy= -7450.553973 (dE=-0.547E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745027441168E+04 -0.81534E-01 -0.14107E+02 4544 0.867E+00 0.263E+00
DAV: 2 -0.745055695683E+04 -0.28255E+00 -0.35367E+00 5344 0.120E+00 0.180E+00
DAV: 3 -0.745053138325E+04 0.25574E-01 -0.10564E-01 5432 0.268E-01 0.112E+00
DAV: 4 -0.745052371499E+04 0.76683E-02 -0.48302E-02 5152 0.202E-01 0.374E-01
DAV: 5 -0.745052400504E+04 -0.29005E-03 -0.11595E-02 5400 0.906E-02 0.171E-01
DAV: 6 -0.745052396537E+04 0.39669E-04 -0.38786E-03 5296 0.511E-02 0.905E-02
DAV: 7 -0.745052388221E+04 0.83157E-04 -0.45814E-04 5408 0.200E-02 0.450E-02
DAV: 8 -0.745052386665E+04 0.15564E-04 -0.14967E-04 5248 0.116E-02 0.167E-02
DAV: 9 -0.745052386265E+04 0.39953E-05 -0.23558E-05 4016 0.629E-03 0.868E-03
DAV: 10 -0.745052386372E+04 -0.10707E-05 -0.14730E-05 3592 0.499E-03
27 F= -.74505239E+04 E0= -.74505280E+04 d E =-.544023E+01
curvature: -0.52 expect dE=-0.165E+02 dE for cont linesearch -0.210E-02
trial: gam= 0.76463 g(F)= 0.316E+02 g(S)= 0.000E+00 ort =-0.878E+00 (trialstep = 0.235E+00)
search vector abs. value= 0.142E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745378666843E+04 -0.32628E+01 -0.74070E+02 4544 0.200E+01 0.626E+00
DAV: 2 -0.745534237561E+04 -0.15557E+01 -0.19335E+01 5360 0.282E+00 0.426E+00
DAV: 3 -0.745519636706E+04 0.14601E+00 -0.58644E-01 5464 0.633E-01 0.265E+00
DAV: 4 -0.745515117575E+04 0.45191E-01 -0.26386E-01 5224 0.473E-01 0.822E-01
DAV: 5 -0.745515337524E+04 -0.21995E-02 -0.62582E-02 5248 0.208E-01 0.382E-01
DAV: 6 -0.745515322913E+04 0.14612E-03 -0.18686E-02 5352 0.110E-01 0.196E-01
DAV: 7 -0.745515280245E+04 0.42667E-03 -0.20346E-03 5512 0.467E-02 0.942E-02
DAV: 8 -0.745515281500E+04 -0.12545E-04 -0.84050E-04 5240 0.256E-02 0.353E-02
DAV: 9 -0.745515283111E+04 -0.16115E-04 -0.13508E-04 5504 0.128E-02 0.190E-02
DAV: 10 -0.745515286407E+04 -0.32964E-04 -0.61025E-05 5184 0.909E-03 0.124E-02
DAV: 11 -0.745515289129E+04 -0.27214E-04 -0.17043E-05 3768 0.601E-03 0.881E-03
DAV: 12 -0.745515291921E+04 -0.27924E-04 -0.13008E-05 3680 0.555E-03 0.423E-03
DAV: 13 -0.745515293906E+04 -0.19851E-04 -0.10888E-05 3584 0.372E-03 0.388E-03
DAV: 14 -0.745515295075E+04 -0.11682E-04 -0.39991E-06 3496 0.217E-03 0.217E-03
DAV: 15 -0.745515295731E+04 -0.65670E-05 -0.22915E-06 3504 0.140E-03
28 F= -.74551530E+04 E0= -.74551573E+04 d E =-.462909E+01
trial-energy change: -4.629094 1 .order -4.619508 -7.257357 -1.981659
step: 0.3228(harm= 0.3228) dis= 0.08929 next Energy= -7455.515548 (dE=-0.499E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745532937855E+04 -0.17643E+00 -0.10471E+02 4544 0.754E+00 0.232E+00
DAV: 2 -0.745554418903E+04 -0.21481E+00 -0.26898E+00 5336 0.105E+00 0.160E+00
DAV: 3 -0.745552321087E+04 0.20978E-01 -0.83507E-02 5464 0.242E-01 0.974E-01
DAV: 4 -0.745551729388E+04 0.59170E-02 -0.38686E-02 5120 0.181E-01 0.296E-01
DAV: 5 -0.745551763652E+04 -0.34264E-03 -0.90301E-03 5368 0.790E-02 0.144E-01
DAV: 6 -0.745551761226E+04 0.24256E-04 -0.25994E-03 5288 0.409E-02 0.749E-02
DAV: 7 -0.745551755227E+04 0.59993E-04 -0.29357E-04 5456 0.176E-02 0.357E-02
DAV: 8 -0.745551755966E+04 -0.73865E-05 -0.11858E-04 5240 0.965E-03 0.138E-02
DAV: 9 -0.745551756405E+04 -0.43933E-05 -0.16116E-05 3624 0.484E-03 0.744E-03
DAV: 10 -0.745551757242E+04 -0.83727E-05 -0.12760E-05 3576 0.420E-03
29 F= -.74555176E+04 E0= -.74555220E+04 d E =-.499371E+01
curvature: -0.74 expect dE=-0.205E+02 dE for cont linesearch -0.207E-03
trial: gam= 0.82145 g(F)= 0.277E+02 g(S)= 0.000E+00 ort =-0.199E+00 (trialstep = 0.252E+00)
search vector abs. value= 0.123E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745848082432E+04 -0.29633E+01 -0.74117E+02 4544 0.199E+01 0.648E+00
DAV: 2 -0.746006353008E+04 -0.15827E+01 -0.19675E+01 5328 0.278E+00 0.420E+00
DAV: 3 -0.745990938285E+04 0.15415E+00 -0.59636E-01 5440 0.635E-01 0.250E+00
DAV: 4 -0.745986662939E+04 0.42753E-01 -0.25760E-01 5216 0.470E-01 0.747E-01
DAV: 5 -0.745986923083E+04 -0.26014E-02 -0.66684E-02 5336 0.208E-01 0.373E-01
DAV: 6 -0.745986878899E+04 0.44184E-03 -0.14944E-02 5296 0.969E-02 0.192E-01
DAV: 7 -0.745986826058E+04 0.52841E-03 -0.18406E-03 5480 0.440E-02 0.876E-02
DAV: 8 -0.745986820338E+04 0.57207E-04 -0.82421E-04 5248 0.260E-02 0.353E-02
DAV: 9 -0.745986818247E+04 0.20911E-04 -0.14161E-04 5496 0.131E-02 0.193E-02
DAV: 10 -0.745986817610E+04 0.63619E-05 -0.49152E-05 5056 0.100E-02
30 F= -.74598682E+04 E0= -.74598729E+04 d E =-.435060E+01
trial-energy change: -4.350604 1 .order -4.242941 -6.935565 -1.550317
step: 0.3155(harm= 0.3250) dis= 0.09005 next Energy= -7460.063916 (dE=-0.455E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745996978391E+04 -0.10160E+00 -0.46697E+01 4544 0.501E+00 0.158E+00
DAV: 2 -0.746007020648E+04 -0.10042E+00 -0.12562E+00 5288 0.703E-01 0.110E+00
DAV: 3 -0.746005952297E+04 0.10684E-01 -0.40054E-02 5464 0.164E-01 0.659E-01
DAV: 4 -0.746005629954E+04 0.32234E-02 -0.16944E-02 5104 0.122E-01 0.199E-01
DAV: 5 -0.746005649022E+04 -0.19068E-03 -0.47935E-03 5384 0.551E-02 0.984E-02
DAV: 6 -0.746005645457E+04 0.35647E-04 -0.10447E-03 5264 0.258E-02 0.511E-02
DAV: 7 -0.746005641621E+04 0.38363E-04 -0.12899E-04 5528 0.118E-02 0.233E-02
DAV: 8 -0.746005641527E+04 0.93094E-06 -0.57923E-05 5088 0.748E-03 0.930E-03
DAV: 9 -0.746005641651E+04 -0.12332E-05 -0.10410E-05 3520 0.394E-03 0.535E-03
DAV: 10 -0.746005641988E+04 -0.33770E-05 -0.52657E-06 3464 0.377E-03
31 F= -.74600564E+04 E0= -.74600612E+04 d E =-.453885E+01
curvature: -0.72 expect dE=-0.162E+02 dE for cont linesearch -0.453E-03
trial: gam= 0.82257 g(F)= 0.226E+02 g(S)= 0.000E+00 ort =-0.279E+00 (trialstep = 0.265E+00)
search vector abs. value= 0.105E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746279944786E+04 -0.27430E+01 -0.64809E+02 4544 0.188E+01 0.591E+00
DAV: 2 -0.746409693900E+04 -0.12975E+01 -0.16237E+01 5264 0.259E+00 0.395E+00
DAV: 3 -0.746397277334E+04 0.12417E+00 -0.51270E-01 5440 0.595E-01 0.238E+00
DAV: 4 -0.746393944697E+04 0.33326E-01 -0.21204E-01 5192 0.420E-01 0.711E-01
DAV: 5 -0.746394213955E+04 -0.26926E-02 -0.51924E-02 5288 0.185E-01 0.345E-01
DAV: 6 -0.746394179474E+04 0.34481E-03 -0.12555E-02 5328 0.915E-02 0.181E-01
DAV: 7 -0.746394139690E+04 0.39783E-03 -0.17715E-03 5464 0.426E-02 0.811E-02
DAV: 8 -0.746394138402E+04 0.12884E-04 -0.67735E-04 5248 0.237E-02 0.300E-02
DAV: 9 -0.746394138753E+04 -0.35134E-05 -0.12058E-04 5368 0.110E-02 0.166E-02
DAV: 10 -0.746394139491E+04 -0.73742E-05 -0.27522E-05 4032 0.694E-03
32 F= -.74639414E+04 E0= -.74639464E+04 d E =-.388498E+01
trial-energy change: -3.884975 1 .order -3.889080 -5.930932 -1.847228
step: 0.3848(harm= 0.3848) dis= 0.09138 next Energy= -7464.363288 (dE=-0.431E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746412386693E+04 -0.18248E+00 -0.13279E+02 4544 0.851E+00 0.263E+00
DAV: 2 -0.746439121762E+04 -0.26735E+00 -0.33504E+00 5296 0.117E+00 0.180E+00
DAV: 3 -0.746436532560E+04 0.25892E-01 -0.10321E-01 5424 0.270E-01 0.109E+00
DAV: 4 -0.746435828900E+04 0.70366E-02 -0.45531E-02 5088 0.193E-01 0.322E-01
DAV: 5 -0.746435886698E+04 -0.57798E-03 -0.11040E-02 5400 0.859E-02 0.158E-01
DAV: 6 -0.746435880319E+04 0.63792E-04 -0.26381E-03 5312 0.420E-02 0.831E-02
DAV: 7 -0.746435872604E+04 0.77145E-04 -0.36746E-04 5472 0.194E-02 0.370E-02
DAV: 8 -0.746435873086E+04 -0.48194E-05 -0.14142E-04 5280 0.111E-02 0.142E-02
DAV: 9 -0.746435873648E+04 -0.56171E-05 -0.24906E-05 3864 0.536E-03 0.783E-03
DAV: 10 -0.746435874483E+04 -0.83496E-05 -0.93528E-06 3464 0.402E-03
33 F= -.74643587E+04 E0= -.74643638E+04 d E =-.430232E+01
curvature: -0.91 expect dE=-0.229E+02 dE for cont linesearch -0.283E-05
trial: gam= 1.16859 g(F)= 0.253E+02 g(S)= 0.000E+00 ort =-0.181E-01 (trialstep = 0.180E+00)
search vector abs. value= 0.169E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746698222829E+04 -0.26235E+01 -0.46547E+02 4544 0.159E+01 0.492E+00
DAV: 2 -0.746786743218E+04 -0.88520E+00 -0.11085E+01 5320 0.214E+00 0.324E+00
DAV: 3 -0.746778950721E+04 0.77925E-01 -0.32086E-01 5448 0.467E-01 0.192E+00
DAV: 4 -0.746777179868E+04 0.17709E-01 -0.14045E-01 5152 0.346E-01 0.545E-01
DAV: 5 -0.746777352055E+04 -0.17219E-02 -0.33123E-02 5232 0.149E-01 0.277E-01
DAV: 6 -0.746777333984E+04 0.18071E-03 -0.81345E-03 5312 0.729E-02 0.140E-01
DAV: 7 -0.746777310896E+04 0.23088E-03 -0.10608E-03 5352 0.334E-02 0.628E-02
DAV: 8 -0.746777311651E+04 -0.75510E-05 -0.39895E-04 5248 0.174E-02 0.234E-02
DAV: 9 -0.746777311728E+04 -0.76983E-06 -0.60487E-05 5296 0.848E-03 0.127E-02
DAV: 10 -0.746777311928E+04 -0.20044E-05 -0.14597E-05 3544 0.674E-03
34 F= -.74677731E+04 E0= -.74677802E+04 d E =-.341437E+01
trial-energy change: -3.414374 1 .order -3.428615 -4.551431 -2.305799
step: 0.3810(harm= 0.3648) dis= 0.13384 next Energy= -7469.040766 (dE=-0.468E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746801282725E+04 -0.23971E+00 -0.57983E+02 4544 0.177E+01 0.548E+00
DAV: 2 -0.746913407458E+04 -0.11212E+01 -0.13916E+01 5304 0.238E+00 0.361E+00
DAV: 3 -0.746903617693E+04 0.97898E-01 -0.38770E-01 5448 0.522E-01 0.215E+00
DAV: 4 -0.746900804833E+04 0.28129E-01 -0.17277E-01 5192 0.414E-01 0.626E-01
DAV: 5 -0.746900171054E+04 0.63378E-02 -0.49935E-02 5672 0.256E-01 0.362E-01
DAV: 6 -0.746899720857E+04 0.45020E-02 -0.22648E-02 5400 0.184E-01 0.229E-01
DAV: 7 -0.746899558682E+04 0.16217E-02 -0.10210E-02 5456 0.111E-01 0.152E-01
DAV: 8 -0.746899421178E+04 0.13750E-02 -0.29130E-03 5600 0.921E-02 0.105E-01
DAV: 9 -0.746899368288E+04 0.52890E-03 -0.24845E-03 5296 0.568E-02 0.663E-02
DAV: 10 -0.746899314493E+04 0.53795E-03 -0.67064E-04 5560 0.493E-02 0.433E-02
DAV: 11 -0.746899266018E+04 0.48475E-03 -0.43548E-04 6872 0.492E-02 0.394E-02
DAV: 12 -0.746899235395E+04 0.30623E-03 -0.73351E-04 5448 0.366E-02 0.399E-02
DAV: 13 -0.746899247922E+04 -0.12527E-03 -0.48283E-04 5008 0.150E-02 0.484E-02
DAV: 14 -0.746899254088E+04 -0.61654E-04 -0.73393E-06 3608 0.603E-03 0.485E-02
DAV: 15 -0.746899343460E+04 -0.89372E-03 -0.62959E-04 7304 0.974E-02 0.537E-02
DAV: 16 -0.746899375792E+04 -0.32332E-03 -0.15072E-03 5192 0.274E-02 0.519E-02
DAV: 17 -0.746899350890E+04 0.24902E-03 -0.23110E-04 5160 0.271E-02 0.506E-02
DAV: 18 -0.746899175386E+04 0.17550E-02 -0.10942E-03 7552 0.137E-01 0.660E-02
DAV: 19 -0.746899548188E+04 -0.37280E-02 -0.40428E-03 8008 0.322E-01 0.619E-02
DAV: 20 -0.746899242528E+04 0.30566E-02 0.12456E-03 7984 0.273E-01 0.476E-02
DAV: 21 -0.746899318474E+04 -0.75946E-03 -0.23999E-04 5192 0.610E-02 0.410E-02
DAV: 22 -0.746899016191E+04 0.30228E-02 -0.27367E-03 6824 0.198E-01 0.953E-02
DAV: 23 -0.746899139940E+04 -0.12375E-02 -0.35530E-02 7592 0.324E-01 0.282E-01
DAV: 24 -0.746898928101E+04 0.21184E-02 -0.22057E-02 5024 0.933E-02 0.168E-01
DAV: 25 -0.746898903260E+04 0.24840E-03 -0.14288E-03 5496 0.269E-02 0.149E-01
DAV: 26 -0.746898880267E+04 0.22993E-03 -0.18505E-04 5504 0.138E-02 0.131E-01
DAV: 27 -0.746898874066E+04 0.62010E-04 -0.95137E-05 5120 0.761E-03 0.121E-01
DAV: 28 -0.746898847202E+04 0.26865E-03 -0.21486E-04 4208 0.194E-02 0.104E-01
DAV: 29 -0.746898859588E+04 -0.12387E-03 -0.88988E-05 4344 0.111E-02 0.107E-01
DAV: 30 -0.746898849227E+04 0.10362E-03 -0.37395E-05 3416 0.764E-03 0.991E-02
DAV: 31 -0.746898844940E+04 0.42861E-04 -0.32088E-05 4224 0.548E-03 0.939E-02
DAV: 32 -0.746898995326E+04 -0.15039E-02 -0.50229E-03 5840 0.646E-02 0.174E-01
DAV: 33 -0.746899582525E+04 -0.58720E-02 -0.14383E-02 6936 0.887E-02 0.400E-01
DAV: 34 -0.746899375490E+04 0.20704E-02 -0.21748E-03 4944 0.261E-02 0.349E-01
DAV: 35 -0.746900126829E+04 -0.75134E-02 -0.94954E-03 5728 0.694E-02 0.557E-01
DAV: 36 -0.746899017754E+04 0.11091E-01 -0.33775E-02 5960 0.112E-01 0.225E-01
DAV: 37 -0.746898988936E+04 0.28818E-03 -0.13493E-03 5224 0.189E-02 0.191E-01
DAV: 38 -0.746898993210E+04 -0.42741E-04 -0.12029E-04 5064 0.744E-03 0.188E-01
DAV: 39 -0.746899020996E+04 -0.27786E-03 -0.32940E-05 3256 0.603E-03 0.201E-01
DAV: 40 -0.746898823422E+04 0.19757E-02 -0.68412E-03 6408 0.645E-02 0.934E-02
DAV: 41 -0.746898807930E+04 0.15492E-03 -0.29222E-03 6136 0.498E-02 0.802E-02
DAV: 42 -0.746898814176E+04 -0.62465E-04 -0.68792E-04 4960 0.153E-02 0.702E-02
DAV: 43 -0.746898814153E+04 0.23417E-06 -0.13292E-05 3800 0.295E-03
35 F= -.74689881E+04 E0= -.74690371E+04 d E =-.462940E+01
curvature: -1.21 expect dE=-0.269E+02 dE for cont linesearch -0.107E-02
trial: gam= 0.91828 g(F)= 0.222E+02 g(S)= 0.000E+00 ort =-0.387E+00 (trialstep = 0.220E+00)
search vector abs. value= 0.164E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747140128275E+04 -0.24131E+01 -0.65533E+02 4544 0.188E+01 0.587E+00
DAV: 2 -0.747261232637E+04 -0.12110E+01 -0.15240E+01 5280 0.252E+00 0.380E+00
DAV: 3 -0.747250890448E+04 0.10342E+00 -0.43314E-01 5456 0.546E-01 0.226E+00
DAV: 4 -0.747248562264E+04 0.23282E-01 -0.19272E-01 5136 0.408E-01 0.625E-01
DAV: 5 -0.747248818968E+04 -0.25670E-02 -0.49586E-02 5264 0.188E-01 0.340E-01
DAV: 6 -0.747248764794E+04 0.54173E-03 -0.12274E-02 5136 0.109E-01 0.213E-01
DAV: 7 -0.747248708531E+04 0.56263E-03 -0.39100E-03 5112 0.609E-02 0.112E-01
DAV: 8 -0.747248693843E+04 0.14688E-03 -0.10695E-03 5264 0.296E-02 0.502E-02
DAV: 9 -0.747248692855E+04 0.98773E-05 -0.37598E-04 5304 0.174E-02 0.231E-02
DAV: 10 -0.747248692000E+04 0.85578E-05 -0.63664E-05 5304 0.820E-03
36 F= -.74724869E+04 E0= -.74725356E+04 d E =-.349878E+01
trial-energy change: -3.498778 1 .order -3.481368 -4.818620 -2.144116
step: 0.3854(harm= 0.3967) dis= 0.14899 next Energy= -7473.298732 (dE=-0.431E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747268135542E+04 -0.19443E+00 -0.36959E+02 4544 0.141E+01 0.437E+00
DAV: 2 -0.747336248033E+04 -0.68112E+00 -0.85900E+00 5280 0.189E+00 0.288E+00
DAV: 3 -0.747330112162E+04 0.61359E-01 -0.24879E-01 5432 0.417E-01 0.170E+00
DAV: 4 -0.747328753013E+04 0.13591E-01 -0.11209E-01 5112 0.311E-01 0.463E-01
DAV: 5 -0.747328898793E+04 -0.14578E-02 -0.29406E-02 5312 0.144E-01 0.258E-01
DAV: 6 -0.747328864921E+04 0.33872E-03 -0.71942E-03 5128 0.820E-02 0.162E-01
DAV: 7 -0.747328831170E+04 0.33750E-03 -0.22555E-03 5104 0.454E-02 0.857E-02
DAV: 8 -0.747328821556E+04 0.96146E-04 -0.60966E-04 5272 0.229E-02 0.379E-02
DAV: 9 -0.747328820580E+04 0.97558E-05 -0.21805E-04 5296 0.140E-02 0.183E-02
DAV: 10 -0.747328819956E+04 0.62432E-05 -0.44832E-05 4632 0.699E-03
37 F= -.74732882E+04 E0= -.74733363E+04 d E =-.430006E+01
curvature: -1.48 expect dE=-0.289E+02 dE for cont linesearch -0.245E-03
trial: gam= 0.84906 g(F)= 0.195E+02 g(S)= 0.000E+00 ort =-0.165E+00 (trialstep = 0.253E+00)
search vector abs. value= 0.138E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747504445226E+04 -0.17562E+01 -0.72080E+02 4544 0.197E+01 0.624E+00
DAV: 2 -0.747642229038E+04 -0.13778E+01 -0.17480E+01 5240 0.269E+00 0.421E+00
DAV: 3 -0.747628612470E+04 0.13617E+00 -0.52825E-01 5432 0.615E-01 0.254E+00
DAV: 4 -0.747625332513E+04 0.32800E-01 -0.25987E-01 5112 0.461E-01 0.798E-01
DAV: 5 -0.747625391090E+04 -0.58577E-03 -0.77438E-02 5192 0.261E-01 0.437E-01
DAV: 6 -0.747625171204E+04 0.21989E-02 -0.19144E-02 5024 0.142E-01 0.238E-01
DAV: 7 -0.747625128797E+04 0.42407E-03 -0.61605E-03 5312 0.675E-02 0.125E-01
DAV: 8 -0.747625117336E+04 0.11461E-03 -0.13393E-03 5224 0.336E-02 0.570E-02
DAV: 9 -0.747625118481E+04 -0.11449E-04 -0.43418E-04 5288 0.191E-02 0.286E-02
DAV: 10 -0.747625119166E+04 -0.68508E-05 -0.79438E-05 5248 0.920E-03
38 F= -.74762512E+04 E0= -.74762986E+04 d E =-.296299E+01
trial-energy change: -2.962992 1 .order -2.962213 -4.904339 -1.020086
step: 0.3197(harm= 0.3197) dis= 0.12315 next Energy= -7476.384360 (dE=-0.310E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747630243545E+04 -0.51251E-01 -0.49776E+01 4544 0.519E+00 0.161E+00
DAV: 2 -0.747639522175E+04 -0.92786E-01 -0.11861E+00 5216 0.704E-01 0.110E+00
DAV: 3 -0.747638574700E+04 0.94747E-02 -0.36761E-02 5416 0.164E-01 0.657E-01
DAV: 4 -0.747638358616E+04 0.21608E-02 -0.17536E-02 5024 0.124E-01 0.210E-01
DAV: 5 -0.747638365239E+04 -0.66226E-04 -0.52371E-03 5296 0.712E-02 0.121E-01
DAV: 6 -0.747638345733E+04 0.19506E-03 -0.12375E-03 5088 0.396E-02 0.647E-02
DAV: 7 -0.747638342622E+04 0.31104E-04 -0.48887E-04 5320 0.188E-02 0.351E-02
DAV: 8 -0.747638340908E+04 0.17146E-04 -0.91041E-05 5392 0.115E-02 0.168E-02
DAV: 9 -0.747638340002E+04 0.90597E-05 -0.38603E-05 4728 0.101E-02 0.103E-02
DAV: 10 -0.747638339306E+04 0.69531E-05 -0.34971E-05 4856 0.784E-03
39 F= -.74763834E+04 E0= -.74764284E+04 d E =-.309519E+01
curvature: -1.14 expect dE=-0.200E+02 dE for cont linesearch -0.205E-04
trial: gam= 0.89021 g(F)= 0.176E+02 g(S)= 0.000E+00 ort =-0.498E-01 (trialstep = 0.267E+00)
search vector abs. value= 0.127E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747775900906E+04 -0.13756E+01 -0.74186E+02 4544 0.200E+01 0.640E+00
DAV: 2 -0.747918282591E+04 -0.14238E+01 -0.18283E+01 5272 0.272E+00 0.425E+00
DAV: 3 -0.747904241535E+04 0.14041E+00 -0.51828E-01 5432 0.610E-01 0.260E+00
DAV: 4 -0.747901405185E+04 0.28364E-01 -0.30458E-01 5200 0.511E-01 0.874E-01
DAV: 5 -0.747901163481E+04 0.24170E-02 -0.95763E-02 5088 0.285E-01 0.472E-01
DAV: 6 -0.747900976059E+04 0.18742E-02 -0.23535E-02 4960 0.146E-01 0.247E-01
DAV: 7 -0.747900930393E+04 0.45665E-03 -0.68897E-03 5328 0.691E-02 0.134E-01
DAV: 8 -0.747900916905E+04 0.13488E-03 -0.13904E-03 5248 0.344E-02 0.547E-02
DAV: 9 -0.747900916049E+04 0.85603E-05 -0.45739E-04 5336 0.217E-02 0.273E-02
DAV: 10 -0.747900915867E+04 0.18190E-05 -0.10868E-04 5392 0.108E-02 0.176E-02
DAV: 11 -0.747900915824E+04 0.43181E-06 -0.29657E-05 4256 0.813E-03
40 F= -.74790092E+04 E0= -.74790559E+04 d E =-.262577E+01
trial-energy change: -2.625765 1 .order -2.746095 -4.679612 -0.812577
step: 0.3400(harm= 0.3225) dis= 0.14157 next Energy= -7479.118700 (dE=-0.274E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747902230998E+04 -0.13151E-01 -0.56338E+01 4544 0.550E+00 0.170E+00
DAV: 2 -0.747912477451E+04 -0.10246E+00 -0.13124E+00 5240 0.736E-01 0.113E+00
DAV: 3 -0.747911489888E+04 0.98756E-02 -0.37876E-02 5440 0.168E-01 0.668E-01
DAV: 4 -0.747911345214E+04 0.14467E-02 -0.20423E-02 5072 0.138E-01 0.237E-01
DAV: 5 -0.747911319618E+04 0.25595E-03 -0.73996E-03 5176 0.832E-02 0.129E-01
DAV: 6 -0.747911303067E+04 0.16551E-03 -0.16051E-03 4944 0.404E-02 0.690E-02
DAV: 7 -0.747911300411E+04 0.26569E-04 -0.57397E-04 5280 0.186E-02 0.388E-02
DAV: 8 -0.747911299487E+04 0.92301E-05 -0.87997E-05 5320 0.854E-03 0.177E-02
DAV: 9 -0.747911299723E+04 -0.23545E-05 -0.33069E-05 4344 0.559E-03 0.757E-03
DAV: 10 -0.747911299918E+04 -0.19505E-05 -0.67899E-06 3320 0.289E-03
41 F= -.74791130E+04 E0= -.74791598E+04 d E =-.272961E+01
curvature: -1.05 expect dE=-0.174E+02 dE for cont linesearch -0.276E-03
trial: gam= 0.90868 g(F)= 0.166E+02 g(S)= 0.000E+00 ort =-0.183E+00 (trialstep = 0.281E+00)
search vector abs. value= 0.121E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748062347066E+04 -0.15105E+01 -0.78809E+02 4544 0.206E+01 0.658E+00
DAV: 2 -0.748210160274E+04 -0.14781E+01 -0.18955E+01 5304 0.281E+00 0.428E+00
DAV: 3 -0.748195588971E+04 0.14571E+00 -0.56129E-01 5424 0.632E-01 0.258E+00
DAV: 4 -0.748192689385E+04 0.28996E-01 -0.30273E-01 5200 0.501E-01 0.864E-01
DAV: 5 -0.748192549692E+04 0.13969E-02 -0.12000E-01 5128 0.287E-01 0.454E-01
DAV: 6 -0.748192363858E+04 0.18583E-02 -0.30108E-02 5064 0.143E-01 0.234E-01
DAV: 7 -0.748192334934E+04 0.28925E-03 -0.68221E-03 5288 0.649E-02 0.129E-01
DAV: 8 -0.748192321971E+04 0.12962E-03 -0.11455E-03 5304 0.332E-02 0.564E-02
DAV: 9 -0.748192325054E+04 -0.30825E-04 -0.49868E-04 5280 0.199E-02 0.291E-02
DAV: 10 -0.748192326080E+04 -0.10263E-04 -0.83224E-05 5328 0.875E-03 0.165E-02
DAV: 11 -0.748192328015E+04 -0.19346E-04 -0.46708E-05 4896 0.677E-03 0.101E-02
DAV: 12 -0.748192329727E+04 -0.17122E-04 -0.77772E-06 3576 0.436E-03 0.688E-03
DAV: 13 -0.748192331429E+04 -0.17021E-04 -0.10641E-05 3688 0.459E-03 0.346E-03
DAV: 14 -0.748192332488E+04 -0.10589E-04 -0.71643E-06 3536 0.303E-03 0.333E-03
DAV: 15 -0.748192333172E+04 -0.68366E-05 -0.21778E-06 3504 0.195E-03
42 F= -.74819233E+04 E0= -.74819689E+04 d E =-.281033E+01
trial-energy change: -2.810333 1 .order -2.805394 -4.613137 -0.997651
step: 0.3588(harm= 0.3588) dis= 0.16331 next Energy= -7482.056038 (dE=-0.294E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748196401566E+04 -0.40691E-01 -0.60118E+01 4544 0.569E+00 0.177E+00
DAV: 2 -0.748207216639E+04 -0.10815E+00 -0.14016E+00 5288 0.766E-01 0.117E+00
DAV: 3 -0.748206106532E+04 0.11101E-01 -0.42108E-02 5440 0.175E-01 0.687E-01
DAV: 4 -0.748205921856E+04 0.18468E-02 -0.21977E-02 5088 0.138E-01 0.227E-01
DAV: 5 -0.748205914112E+04 0.77438E-04 -0.74545E-03 5144 0.791E-02 0.127E-01
DAV: 6 -0.748205897383E+04 0.16729E-03 -0.16820E-03 4968 0.400E-02 0.663E-02
DAV: 7 -0.748205894960E+04 0.24231E-04 -0.55245E-04 5328 0.183E-02 0.372E-02
DAV: 8 -0.748205893783E+04 0.11776E-04 -0.90076E-05 5304 0.971E-03 0.160E-02
DAV: 9 -0.748205894047E+04 -0.26469E-05 -0.39374E-05 4624 0.617E-03 0.859E-03
DAV: 10 -0.748205894138E+04 -0.90688E-06 -0.82837E-06 3384 0.323E-03
43 F= -.74820589E+04 E0= -.74821039E+04 d E =-.294594E+01
curvature: -1.32 expect dE=-0.210E+02 dE for cont linesearch -0.336E-04
trial: gam= 0.89166 g(F)= 0.159E+02 g(S)= 0.000E+00 ort =-0.554E-01 (trialstep = 0.297E+00)
search vector abs. value= 0.112E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748314580768E+04 -0.10869E+01 -0.80861E+02 4544 0.208E+01 0.688E+00
DAV: 2 -0.748465570692E+04 -0.15099E+01 -0.19605E+01 5240 0.285E+00 0.450E+00
DAV: 3 -0.748448997774E+04 0.16573E+00 -0.64900E-01 5408 0.680E-01 0.268E+00
DAV: 4 -0.748444833258E+04 0.41645E-01 -0.30674E-01 5136 0.503E-01 0.869E-01
DAV: 5 -0.748444909675E+04 -0.76417E-03 -0.10953E-01 5216 0.272E-01 0.437E-01
DAV: 6 -0.748444730484E+04 0.17919E-02 -0.30258E-02 5128 0.149E-01 0.242E-01
DAV: 7 -0.748444651580E+04 0.78904E-03 -0.67962E-03 5408 0.748E-02 0.132E-01
DAV: 8 -0.748444593264E+04 0.58315E-03 -0.13494E-03 5504 0.545E-02 0.624E-02
DAV: 9 -0.748444552918E+04 0.40346E-03 -0.78385E-04 5992 0.501E-02 0.412E-02
DAV: 10 -0.748444533398E+04 0.19520E-03 -0.80866E-04 5496 0.357E-02 0.342E-02
DAV: 11 -0.748444516078E+04 0.17321E-03 -0.14720E-04 5552 0.239E-02 0.259E-02
DAV: 12 -0.748444470832E+04 0.45246E-03 -0.16630E-04 6376 0.603E-02 0.180E-02
DAV: 13 -0.748444452298E+04 0.18534E-03 -0.55366E-04 5960 0.416E-02 0.155E-02
DAV: 14 -0.748444446766E+04 0.55323E-04 -0.45825E-04 6000 0.326E-02 0.146E-02
DAV: 15 -0.748444446986E+04 -0.22051E-05 -0.29369E-04 5288 0.178E-02 0.128E-02
DAV: 16 -0.748444446057E+04 0.92874E-05 -0.28615E-05 4312 0.848E-03
44 F= -.74844445E+04 E0= -.74844782E+04 d E =-.238552E+01
trial-energy change: -2.385519 1 .order -2.258952 -4.699622 0.181718
step: 0.2872(harm= 0.2857) dis= 0.13386 next Energy= -7484.447396 (dE=-0.239E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748444601928E+04 -0.15494E-02 -0.85032E-01 4576 0.676E-01 0.215E-01
DAV: 2 -0.748444754211E+04 -0.15228E-02 -0.20222E-02 5240 0.923E-02 0.147E-01
DAV: 3 -0.748444736095E+04 0.18117E-03 -0.71072E-04 5416 0.224E-02 0.840E-02
DAV: 4 -0.748444732228E+04 0.38664E-04 -0.29387E-04 5104 0.157E-02 0.257E-02
DAV: 5 -0.748444732540E+04 -0.31157E-05 -0.73359E-05 5216 0.772E-03 0.131E-02
DAV: 6 -0.748444732430E+04 0.10968E-05 -0.16094E-05 3168 0.417E-03 0.748E-03
DAV: 7 -0.748444732391E+04 0.38921E-06 -0.60429E-06 2936 0.236E-03 0.416E-03
DAV: 8 -0.748444732384E+04 0.68278E-07 -0.21972E-06 3096 0.143E-03 0.192E-03
DAV: 9 -0.748444732395E+04 -0.10253E-06 -0.83329E-07 2856 0.984E-04 0.978E-04
DAV: 10 -0.748444732400E+04 -0.53202E-07 -0.29203E-07 2648 0.527E-04
45 F= -.74844473E+04 E0= -.74844809E+04 d E =-.238838E+01
curvature: -0.99 expect dE=-0.149E+02 dE for cont linesearch -0.181E-05
trial: gam= 0.89387 g(F)= 0.150E+02 g(S)= 0.000E+00 ort = 0.143E-01 (trialstep = 0.295E+00)
search vector abs. value= 0.104E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748520715848E+04 -0.75983E+00 -0.74924E+02 4544 0.201E+01 0.652E+00
DAV: 2 -0.748663621198E+04 -0.14291E+01 -0.18610E+01 5216 0.278E+00 0.440E+00
DAV: 3 -0.748648786056E+04 0.14835E+00 -0.59070E-01 5448 0.635E-01 0.271E+00
DAV: 4 -0.748644252785E+04 0.45333E-01 -0.27058E-01 5208 0.478E-01 0.846E-01
DAV: 5 -0.748644417537E+04 -0.16475E-02 -0.61663E-02 5264 0.209E-01 0.391E-01
DAV: 6 -0.748644367718E+04 0.49819E-03 -0.19059E-02 5296 0.115E-01 0.192E-01
DAV: 7 -0.748644334853E+04 0.32865E-03 -0.24216E-03 5128 0.517E-02 0.109E-01
DAV: 8 -0.748644325807E+04 0.90455E-04 -0.10700E-03 5256 0.343E-02 0.506E-02
DAV: 9 -0.748644322418E+04 0.33892E-04 -0.26945E-04 5224 0.207E-02 0.233E-02
DAV: 10 -0.748644321193E+04 0.12247E-04 -0.10563E-04 5424 0.138E-02 0.138E-02
DAV: 11 -0.748644320450E+04 0.74298E-05 -0.29724E-05 4368 0.123E-02
46 F= -.74864432E+04 E0= -.74864793E+04 d E =-.199588E+01
trial-energy change: -1.995881 1 .order -2.096809 -4.422173 0.228555
step: 0.2783(harm= 0.2803) dis= 0.12836 next Energy= -7486.449625 (dE=-0.200E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748644572591E+04 -0.25140E-02 -0.23503E+00 4544 0.113E+00 0.354E-01
DAV: 2 -0.748645007240E+04 -0.43465E-02 -0.56708E-02 5256 0.154E-01 0.241E-01
DAV: 3 -0.748644963512E+04 0.43728E-03 -0.18548E-03 5408 0.361E-02 0.143E-01
DAV: 4 -0.748644952736E+04 0.10776E-03 -0.82751E-04 5240 0.265E-02 0.437E-02
DAV: 5 -0.748644953644E+04 -0.90833E-05 -0.18234E-04 5368 0.115E-02 0.215E-02
DAV: 6 -0.748644953544E+04 0.10043E-05 -0.61033E-05 5072 0.675E-03 0.112E-02
DAV: 7 -0.748644953360E+04 0.18353E-05 -0.62741E-06 3336 0.321E-03 0.578E-03
DAV: 8 -0.748644953299E+04 0.61322E-06 -0.43256E-06 3360 0.308E-03 0.252E-03
DAV: 9 -0.748644953277E+04 0.21435E-06 -0.32927E-06 3280 0.207E-03 0.227E-03
DAV: 10 -0.748644953245E+04 0.32730E-06 -0.10913E-06 3152 0.143E-03
47 F= -.74864495E+04 E0= -.74864863E+04 d E =-.200221E+01
curvature: -0.96 expect dE=-0.111E+02 dE for cont linesearch -0.127E-05
trial: gam= 0.79740 g(F)= 0.116E+02 g(S)= 0.000E+00 ort = 0.118E-01 (trialstep = 0.292E+00)
search vector abs. value= 0.779E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748785875028E+04 -0.14092E+01 -0.53840E+02 4544 0.170E+01 0.537E+00
DAV: 2 -0.748880306201E+04 -0.94431E+00 -0.12312E+01 5224 0.228E+00 0.352E+00
DAV: 3 -0.748870792093E+04 0.95141E-01 -0.37919E-01 5464 0.514E-01 0.209E+00
DAV: 4 -0.748868727677E+04 0.20644E-01 -0.17131E-01 5120 0.382E-01 0.617E-01
DAV: 5 -0.748868893096E+04 -0.16542E-02 -0.37979E-02 5272 0.164E-01 0.305E-01
DAV: 6 -0.748868869639E+04 0.23456E-03 -0.10223E-02 5208 0.939E-02 0.162E-01
DAV: 7 -0.748868845168E+04 0.24472E-03 -0.23647E-03 5088 0.471E-02 0.969E-02
DAV: 8 -0.748868835120E+04 0.10047E-03 -0.73307E-04 5304 0.267E-02 0.377E-02
DAV: 9 -0.748868836868E+04 -0.17476E-04 -0.23418E-04 5264 0.128E-02 0.185E-02
DAV: 10 -0.748868837039E+04 -0.17139E-05 -0.35183E-05 4440 0.605E-03
48 F= -.74886884E+04 E0= -.74887246E+04 d E =-.223884E+01
trial-energy change: -2.238838 1 .order -2.236238 -3.377902 -1.094574
step: 0.4313(harm= 0.4313) dis= 0.17255 next Energy= -7488.948127 (dE=-0.250E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748875786925E+04 -0.69501E-01 -0.12382E+02 4544 0.817E+00 0.253E+00
DAV: 2 -0.748897299815E+04 -0.21513E+00 -0.28089E+00 5208 0.109E+00 0.168E+00
DAV: 3 -0.748895089503E+04 0.22103E-01 -0.87701E-02 5432 0.248E-01 0.978E-01
DAV: 4 -0.748894643273E+04 0.44623E-02 -0.39588E-02 5080 0.184E-01 0.283E-01
DAV: 5 -0.748894681470E+04 -0.38197E-03 -0.88164E-03 5320 0.788E-02 0.145E-01
DAV: 6 -0.748894674930E+04 0.65396E-04 -0.22922E-03 5176 0.440E-02 0.778E-02
DAV: 7 -0.748894669394E+04 0.55361E-04 -0.52794E-04 5096 0.219E-02 0.467E-02
DAV: 8 -0.748894667133E+04 0.22614E-04 -0.17202E-04 5256 0.130E-02 0.181E-02
DAV: 9 -0.748894667625E+04 -0.49254E-05 -0.53519E-05 5192 0.629E-03 0.918E-03
DAV: 10 -0.748894667732E+04 -0.10607E-05 -0.80979E-06 3360 0.312E-03
49 F= -.74889467E+04 E0= -.74889827E+04 d E =-.249714E+01
curvature: -1.45 expect dE=-0.181E+02 dE for cont linesearch -0.733E-04
trial: gam= 1.12506 g(F)= 0.125E+02 g(S)= 0.000E+00 ort =-0.627E-01 (trialstep = 0.224E+00)
search vector abs. value= 0.111E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749028424088E+04 -0.13376E+01 -0.45183E+02 4544 0.156E+01 0.491E+00
DAV: 2 -0.749104645242E+04 -0.76221E+00 -0.99757E+00 5232 0.206E+00 0.318E+00
DAV: 3 -0.749097062396E+04 0.75828E-01 -0.31042E-01 5416 0.466E-01 0.185E+00
DAV: 4 -0.749095699607E+04 0.13628E-01 -0.14889E-01 5136 0.356E-01 0.574E-01
DAV: 5 -0.749095753072E+04 -0.53465E-03 -0.48294E-02 5088 0.185E-01 0.305E-01
DAV: 6 -0.749095682521E+04 0.70551E-03 -0.91651E-03 5080 0.934E-02 0.165E-01
DAV: 7 -0.749095664243E+04 0.18278E-03 -0.31644E-03 5288 0.444E-02 0.924E-02
DAV: 8 -0.749095654670E+04 0.95731E-04 -0.60815E-04 5224 0.244E-02 0.358E-02
DAV: 9 -0.749095655198E+04 -0.52807E-05 -0.24180E-04 5264 0.147E-02 0.207E-02
DAV: 10 -0.749095654773E+04 0.42540E-05 -0.54776E-05 5184 0.778E-03
50 F= -.74909565E+04 E0= -.74909901E+04 d E =-.200987E+01
trial-energy change: -2.009870 1 .order -1.990118 -2.778413 -1.201823
step: 0.3763(harm= 0.3955) dis= 0.17616 next Energy= -7491.369466 (dE=-0.242E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749105129476E+04 -0.94743E-01 -0.20740E+02 4544 0.105E+01 0.330E+00
DAV: 2 -0.749140299226E+04 -0.35170E+00 -0.46144E+00 5216 0.139E+00 0.219E+00
DAV: 3 -0.749136626345E+04 0.36729E-01 -0.15120E-01 5432 0.326E-01 0.127E+00
DAV: 4 -0.749136007658E+04 0.61869E-02 -0.78427E-02 5112 0.251E-01 0.421E-01
DAV: 5 -0.749135965572E+04 0.42086E-03 -0.29946E-02 5152 0.139E-01 0.219E-01
DAV: 6 -0.749135926680E+04 0.38893E-03 -0.48837E-03 5080 0.652E-02 0.118E-01
DAV: 7 -0.749135915939E+04 0.10740E-03 -0.16438E-03 5240 0.317E-02 0.652E-02
DAV: 8 -0.749135911438E+04 0.45020E-04 -0.31426E-04 5256 0.173E-02 0.264E-02
DAV: 9 -0.749135911676E+04 -0.23842E-05 -0.12272E-04 5224 0.107E-02 0.150E-02
DAV: 10 -0.749135911548E+04 0.12775E-05 -0.29472E-05 3880 0.539E-03
51 F= -.74913591E+04 E0= -.74913913E+04 d E =-.241244E+01
curvature: -1.75 expect dE=-0.241E+02 dE for cont linesearch -0.513E-03
trial: gam= 1.12540 g(F)= 0.138E+02 g(S)= 0.000E+00 ort =-0.180E+00 (trialstep = 0.184E+00)
search vector abs. value= 0.154E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749252588145E+04 -0.11668E+01 -0.41737E+02 4544 0.149E+01 0.466E+00
DAV: 2 -0.749320978537E+04 -0.68390E+00 -0.90169E+00 5184 0.196E+00 0.307E+00
DAV: 3 -0.749314061794E+04 0.69167E-01 -0.30008E-01 5432 0.455E-01 0.180E+00
DAV: 4 -0.749313255421E+04 0.80637E-02 -0.21039E-01 5192 0.369E-01 0.665E-01
DAV: 5 -0.749312775400E+04 0.48002E-02 -0.63210E-02 5024 0.207E-01 0.303E-01
DAV: 6 -0.749312741531E+04 0.33869E-03 -0.99753E-03 5248 0.898E-02 0.165E-01
DAV: 7 -0.749312723826E+04 0.17705E-03 -0.31246E-03 5176 0.449E-02 0.905E-02
DAV: 8 -0.749312717913E+04 0.59131E-04 -0.50408E-04 5304 0.220E-02 0.460E-02
DAV: 9 -0.749312717400E+04 0.51245E-05 -0.23395E-04 5272 0.151E-02 0.200E-02
DAV: 10 -0.749312717994E+04 -0.59313E-05 -0.60943E-05 5224 0.702E-03
52 F= -.74931272E+04 E0= -.74931584E+04 d E =-.176806E+01
trial-energy change: -1.768064 1 .order -1.777189 -2.494538 -1.059841
step: 0.3293(harm= 0.3194) dis= 0.17570 next Energy= -7493.542846 (dE=-0.218E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749315652705E+04 -0.29353E-01 -0.26233E+02 4544 0.119E+01 0.366E+00
DAV: 2 -0.749358909328E+04 -0.43257E+00 -0.56741E+00 5200 0.155E+00 0.243E+00
DAV: 3 -0.749354589919E+04 0.43194E-01 -0.19396E-01 5424 0.363E-01 0.143E+00
DAV: 4 -0.749354258726E+04 0.33119E-02 -0.16721E-01 5208 0.306E-01 0.582E-01
DAV: 5 -0.749353744358E+04 0.51437E-02 -0.52273E-02 5040 0.180E-01 0.244E-01
DAV: 6 -0.749353734603E+04 0.97549E-04 -0.70256E-03 5256 0.728E-02 0.138E-01
DAV: 7 -0.749353721385E+04 0.13218E-03 -0.21050E-03 5216 0.370E-02 0.747E-02
DAV: 8 -0.749353717963E+04 0.34228E-04 -0.32780E-04 5328 0.181E-02 0.380E-02
DAV: 9 -0.749353717907E+04 0.55810E-06 -0.15368E-04 5272 0.126E-02 0.169E-02
DAV: 10 -0.749353718553E+04 -0.64654E-05 -0.42765E-05 5032 0.601E-03
53 F= -.74935372E+04 E0= -.74935679E+04 d E =-.217807E+01
curvature: -1.80 expect dE=-0.212E+02 dE for cont linesearch -0.103E-03
trial: gam= 0.85630 g(F)= 0.118E+02 g(S)= 0.000E+00 ort =-0.940E-01 (trialstep = 0.213E+00)
search vector abs. value= 0.124E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749469911115E+04 -0.11619E+01 -0.45296E+02 4544 0.156E+01 0.483E+00
DAV: 2 -0.749544244967E+04 -0.74334E+00 -0.97804E+00 5216 0.204E+00 0.317E+00
DAV: 3 -0.749536799565E+04 0.74454E-01 -0.34107E-01 5432 0.467E-01 0.188E+00
DAV: 4 -0.749536407356E+04 0.39221E-02 -0.34592E-01 5248 0.416E-01 0.767E-01
DAV: 5 -0.749535363512E+04 0.10438E-01 -0.77099E-02 5008 0.233E-01 0.321E-01
DAV: 6 -0.749535352502E+04 0.11010E-03 -0.13470E-02 5368 0.101E-01 0.193E-01
DAV: 7 -0.749535325627E+04 0.26875E-03 -0.38223E-03 5104 0.530E-02 0.105E-01
DAV: 8 -0.749535317853E+04 0.77736E-04 -0.69136E-04 5192 0.258E-02 0.591E-02
DAV: 9 -0.749535314098E+04 0.37558E-04 -0.25785E-04 5296 0.171E-02 0.205E-02
DAV: 10 -0.749535314733E+04 -0.63514E-05 -0.99888E-05 5248 0.880E-03
54 F= -.74953531E+04 E0= -.74953827E+04 d E =-.181596E+01
trial-energy change: -1.815962 1 .order -1.818538 -2.488613 -1.148463
step: 0.3952(harm= 0.3952) dis= 0.17970 next Energy= -7495.847820 (dE=-0.231E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749536712298E+04 -0.13982E-01 -0.33266E+02 4544 0.133E+01 0.411E+00
DAV: 2 -0.749591370745E+04 -0.54658E+00 -0.71821E+00 5216 0.174E+00 0.272E+00
DAV: 3 -0.749585863276E+04 0.55075E-01 -0.24768E-01 5432 0.400E-01 0.161E+00
DAV: 4 -0.749585613371E+04 0.24990E-02 -0.26227E-01 5208 0.359E-01 0.672E-01
DAV: 5 -0.749584785134E+04 0.82824E-02 -0.78940E-02 5048 0.210E-01 0.273E-01
DAV: 6 -0.749584784209E+04 0.92598E-05 -0.99659E-03 5280 0.826E-02 0.159E-01
DAV: 7 -0.749584765038E+04 0.19170E-03 -0.26526E-03 5240 0.420E-02 0.847E-02
DAV: 8 -0.749584760271E+04 0.47676E-04 -0.40661E-04 5312 0.200E-02 0.444E-02
DAV: 9 -0.749584758749E+04 0.15217E-04 -0.19688E-04 5176 0.144E-02 0.181E-02
DAV: 10 -0.749584759067E+04 -0.31790E-05 -0.60802E-05 5224 0.678E-03
55 F= -.74958476E+04 E0= -.74958762E+04 d E =-.231041E+01
curvature: -2.10 expect dE=-0.239E+02 dE for cont linesearch -0.138E-04
trial: gam= 0.96302 g(F)= 0.114E+02 g(S)= 0.000E+00 ort = 0.286E-01 (trialstep = 0.245E+00)
search vector abs. value= 0.127E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749681287250E+04 -0.96529E+00 -0.61404E+02 4544 0.181E+01 0.567E+00
DAV: 2 -0.749783843604E+04 -0.10256E+01 -0.13367E+01 5216 0.238E+00 0.367E+00
DAV: 3 -0.749773786644E+04 0.10057E+00 -0.41859E-01 5432 0.531E-01 0.216E+00
DAV: 4 -0.749772876353E+04 0.91029E-02 -0.36327E-01 5224 0.453E-01 0.783E-01
DAV: 5 -0.749772040531E+04 0.83582E-02 -0.13412E-01 5056 0.259E-01 0.356E-01
DAV: 6 -0.749772008285E+04 0.32246E-03 -0.15307E-02 5272 0.106E-01 0.197E-01
DAV: 7 -0.749771970605E+04 0.37680E-03 -0.41233E-03 5288 0.543E-02 0.107E-01
DAV: 8 -0.749771949981E+04 0.20624E-03 -0.60843E-04 5560 0.325E-02 0.498E-02
DAV: 9 -0.749771937746E+04 0.12235E-03 -0.32575E-04 5688 0.292E-02 0.272E-02
DAV: 10 -0.749771931682E+04 0.60639E-04 -0.27873E-04 5384 0.199E-02 0.216E-02
DAV: 11 -0.749771925997E+04 0.56847E-04 -0.64570E-05 5312 0.136E-02 0.165E-02
DAV: 12 -0.749771913341E+04 0.12657E-03 -0.34174E-05 4696 0.254E-02 0.140E-02
DAV: 13 -0.749771904847E+04 0.84934E-04 -0.14052E-04 5944 0.206E-02 0.132E-02
DAV: 14 -0.749771895358E+04 0.94887E-04 -0.66430E-05 5640 0.246E-02 0.121E-02
DAV: 15 -0.749771880918E+04 0.14441E-03 -0.87296E-05 5672 0.396E-02 0.116E-02
DAV: 16 -0.749771876985E+04 0.39326E-04 -0.51804E-04 5496 0.284E-02 0.147E-02
DAV: 17 -0.749771876909E+04 0.75717E-06 -0.26699E-04 5272 0.151E-02 0.192E-02
DAV: 18 -0.749771877090E+04 -0.18086E-05 -0.27319E-05 3976 0.313E-03
56 F= -.74977188E+04 E0= -.74977406E+04 d E =-.187118E+01
trial-energy change: -1.871180 1 .order -1.862715 -2.789016 -0.936414
step: 0.3634(harm= 0.3682) dis= 0.15400 next Energy= -7497.947137 (dE=-0.210E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749773339724E+04 -0.14628E-01 -0.14501E+02 4544 0.882E+00 0.271E+00
DAV: 2 -0.749797284176E+04 -0.23944E+00 -0.31263E+00 5168 0.115E+00 0.179E+00
DAV: 3 -0.749794847319E+04 0.24369E-01 -0.87676E-02 5432 0.257E-01 0.103E+00
DAV: 4 -0.749794530722E+04 0.31660E-02 -0.55199E-02 5144 0.204E-01 0.312E-01
DAV: 5 -0.749794517471E+04 0.13252E-03 -0.23336E-02 5112 0.108E-01 0.181E-01
DAV: 6 -0.749794483242E+04 0.34229E-03 -0.24661E-03 5064 0.535E-02 0.928E-02
DAV: 7 -0.749794476057E+04 0.71848E-04 -0.10250E-03 5336 0.267E-02 0.522E-02
DAV: 8 -0.749794471058E+04 0.49987E-04 -0.16892E-04 5440 0.164E-02 0.222E-02
DAV: 9 -0.749794469304E+04 0.17546E-04 -0.86817E-05 5344 0.133E-02 0.137E-02
DAV: 10 -0.749794468512E+04 0.79210E-05 -0.61089E-05 5200 0.868E-03
57 F= -.74979447E+04 E0= -.74979648E+04 d E =-.209709E+01
curvature: -2.05 expect dE=-0.224E+02 dE for cont linesearch -0.380E-04
trial: gam= 0.97080 g(F)= 0.110E+02 g(S)= 0.000E+00 ort =-0.486E-01 (trialstep = 0.261E+00)
search vector abs. value= 0.130E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749862031826E+04 -0.67563E+00 -0.72341E+02 4544 0.197E+01 0.615E+00
DAV: 2 -0.749984924821E+04 -0.12289E+01 -0.15936E+01 5176 0.259E+00 0.400E+00
DAV: 3 -0.749973211983E+04 0.11713E+00 -0.45143E-01 5448 0.566E-01 0.237E+00
DAV: 4 -0.749971059313E+04 0.21527E-01 -0.24595E-01 5192 0.441E-01 0.679E-01
DAV: 5 -0.749971202885E+04 -0.14357E-02 -0.73596E-02 5096 0.212E-01 0.373E-01
DAV: 6 -0.749971126212E+04 0.76672E-03 -0.12495E-02 5184 0.113E-01 0.199E-01
DAV: 7 -0.749971091233E+04 0.34979E-03 -0.34526E-03 5232 0.536E-02 0.110E-01
DAV: 8 -0.749971078995E+04 0.12238E-03 -0.90770E-04 5248 0.292E-02 0.426E-02
DAV: 9 -0.749971080317E+04 -0.13216E-04 -0.32065E-04 5344 0.176E-02 0.227E-02
DAV: 10 -0.749971080315E+04 0.20751E-07 -0.78004E-05 5296 0.946E-03
58 F= -.74997108E+04 E0= -.74997329E+04 d E =-.176612E+01
trial-energy change: -1.766118 1 .order -1.773725 -2.852279 -0.695171
step: 0.3475(harm= 0.3451) dis= 0.13446 next Energy= -7499.825789 (dE=-0.188E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749970785152E+04 0.29516E-02 -0.79617E+01 4544 0.653E+00 0.199E+00
DAV: 2 -0.749983910456E+04 -0.13125E+00 -0.17157E+00 5184 0.853E-01 0.132E+00
DAV: 3 -0.749982636809E+04 0.12736E-01 -0.48599E-02 5424 0.189E-01 0.762E-01
DAV: 4 -0.749982443514E+04 0.19329E-02 -0.24982E-02 5080 0.148E-01 0.216E-01
DAV: 5 -0.749982454868E+04 -0.11354E-03 -0.55972E-03 5280 0.749E-02 0.129E-01
DAV: 6 -0.749982440753E+04 0.14115E-03 -0.14671E-03 5144 0.398E-02 0.702E-02
DAV: 7 -0.749982434918E+04 0.58353E-04 -0.42717E-04 5288 0.198E-02 0.394E-02
DAV: 8 -0.749982430737E+04 0.41812E-04 -0.10132E-04 5416 0.151E-02 0.169E-02
DAV: 9 -0.749982428342E+04 0.23944E-04 -0.63861E-05 5304 0.140E-02 0.112E-02
DAV: 10 -0.749982427052E+04 0.12903E-04 -0.65354E-05 5240 0.101E-02 0.101E-02
DAV: 11 -0.749982426022E+04 0.10303E-04 -0.12086E-05 3616 0.571E-03 0.876E-03
DAV: 12 -0.749982422978E+04 0.30438E-04 -0.53832E-06 3672 0.122E-02 0.817E-03
DAV: 13 -0.749982422838E+04 0.14034E-05 -0.31786E-05 4368 0.334E-03
59 F= -.74998242E+04 E0= -.74998492E+04 d E =-.187954E+01
curvature: -2.06 expect dE=-0.193E+02 dE for cont linesearch -0.182E-04
trial: gam= 0.85336 g(F)= 0.940E+01 g(S)= 0.000E+00 ort =-0.340E-01 (trialstep = 0.278E+00)
search vector abs. value= 0.104E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750046080520E+04 -0.63658E+00 -0.66472E+02 4544 0.189E+01 0.583E+00
DAV: 2 -0.750159760834E+04 -0.11368E+01 -0.14668E+01 5216 0.250E+00 0.382E+00
DAV: 3 -0.750148825777E+04 0.10935E+00 -0.40189E-01 5432 0.543E-01 0.227E+00
DAV: 4 -0.750146810312E+04 0.20155E-01 -0.24382E-01 5224 0.441E-01 0.636E-01
DAV: 5 -0.750146931649E+04 -0.12134E-02 -0.71496E-02 5136 0.213E-01 0.374E-01
DAV: 6 -0.750146855279E+04 0.76370E-03 -0.18637E-02 5168 0.116E-01 0.211E-01
DAV: 7 -0.750146798685E+04 0.56594E-03 -0.58404E-03 5240 0.590E-02 0.113E-01
DAV: 8 -0.750146773490E+04 0.25194E-03 -0.98495E-04 5368 0.367E-02 0.461E-02
DAV: 9 -0.750146763416E+04 0.10075E-03 -0.42869E-04 5576 0.290E-02 0.268E-02
DAV: 10 -0.750146758386E+04 0.50301E-04 -0.27594E-04 5416 0.188E-02 0.216E-02
DAV: 11 -0.750146752493E+04 0.58927E-04 -0.27920E-05 4144 0.127E-02 0.160E-02
DAV: 12 -0.750146738357E+04 0.14136E-03 -0.74945E-05 5352 0.288E-02 0.142E-02
DAV: 13 -0.750146733716E+04 0.46416E-04 -0.17721E-04 5168 0.148E-02 0.135E-02
DAV: 14 -0.750146722925E+04 0.10791E-03 -0.35231E-05 4112 0.273E-02 0.106E-02
DAV: 15 -0.750146709125E+04 0.13800E-03 -0.36516E-04 6704 0.502E-02 0.114E-02
DAV: 16 -0.750146714968E+04 -0.58433E-04 -0.48051E-04 4960 0.144E-02 0.185E-02
DAV: 17 -0.750146713934E+04 0.10341E-04 -0.40434E-05 4784 0.866E-03 0.129E-02
DAV: 18 -0.750146713436E+04 0.49760E-05 -0.96827E-06 3464 0.482E-03
60 F= -.75014671E+04 E0= -.75015000E+04 d E =-.164291E+01
trial-energy change: -1.642906 1 .order -1.642983 -2.606796 -0.679171
step: 0.3763(harm= 0.3763) dis= 0.11322 next Energy= -7501.586860 (dE=-0.176E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750146211046E+04 0.50289E-02 -0.82584E+01 4544 0.666E+00 0.202E+00
DAV: 2 -0.750160132349E+04 -0.13921E+00 -0.18061E+00 5224 0.876E-01 0.135E+00
DAV: 3 -0.750158795977E+04 0.13364E-01 -0.49893E-02 5432 0.193E-01 0.785E-01
DAV: 4 -0.750158615080E+04 0.18090E-02 -0.34944E-02 5208 0.161E-01 0.243E-01
DAV: 5 -0.750158610895E+04 0.41850E-04 -0.16448E-02 5064 0.885E-02 0.155E-01
DAV: 6 -0.750158581050E+04 0.29846E-03 -0.16541E-03 5064 0.453E-02 0.803E-02
DAV: 7 -0.750158576275E+04 0.47749E-04 -0.68165E-04 5312 0.215E-02 0.427E-02
DAV: 8 -0.750158573952E+04 0.23230E-04 -0.12067E-04 5352 0.114E-02 0.190E-02
DAV: 9 -0.750158573399E+04 0.55281E-05 -0.53136E-05 5160 0.829E-03 0.990E-03
DAV: 10 -0.750158573082E+04 0.31668E-05 -0.16131E-05 3680 0.476E-03
61 F= -.75015857E+04 E0= -.75016203E+04 d E =-.176150E+01
curvature: -2.10 expect dE=-0.175E+02 dE for cont linesearch -0.104E-04
trial: gam= 0.88114 g(F)= 0.833E+01 g(S)= 0.000E+00 ort =-0.227E-01 (trialstep = 0.298E+00)
search vector abs. value= 0.893E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750199246299E+04 -0.40673E+00 -0.66539E+02 4544 0.189E+01 0.588E+00
DAV: 2 -0.750316675274E+04 -0.11743E+01 -0.15021E+01 5200 0.252E+00 0.382E+00
DAV: 3 -0.750305562952E+04 0.11112E+00 -0.41182E-01 5424 0.548E-01 0.228E+00
DAV: 4 -0.750303695415E+04 0.18675E-01 -0.26289E-01 5192 0.444E-01 0.696E-01
DAV: 5 -0.750303665091E+04 0.30324E-03 -0.11758E-01 5120 0.242E-01 0.399E-01
DAV: 6 -0.750303518368E+04 0.14672E-02 -0.13018E-02 5096 0.123E-01 0.212E-01
DAV: 7 -0.750303472235E+04 0.46132E-03 -0.48124E-03 5360 0.620E-02 0.115E-01
DAV: 8 -0.750303443882E+04 0.28353E-03 -0.91344E-04 5392 0.383E-02 0.546E-02
DAV: 9 -0.750303427079E+04 0.16803E-03 -0.46291E-04 5768 0.333E-02 0.311E-02
DAV: 10 -0.750303417933E+04 0.91454E-04 -0.35374E-04 5432 0.231E-02 0.261E-02
DAV: 11 -0.750303409261E+04 0.86728E-04 -0.82061E-05 5472 0.161E-02 0.203E-02
DAV: 12 -0.750303388393E+04 0.20867E-03 -0.68219E-05 5328 0.330E-02 0.171E-02
DAV: 13 -0.750303372852E+04 0.15541E-03 -0.24057E-04 6328 0.295E-02 0.153E-02
DAV: 14 -0.750303356320E+04 0.16532E-03 -0.16804E-04 6600 0.380E-02 0.123E-02
DAV: 15 -0.750303341164E+04 0.15156E-03 -0.22632E-04 6568 0.553E-02 0.669E-03
DAV: 16 -0.750303350074E+04 -0.89098E-04 -0.10679E-03 5184 0.248E-02 0.244E-02
DAV: 17 -0.750303351098E+04 -0.10240E-04 -0.11617E-04 5144 0.673E-03 0.288E-02
DAV: 18 -0.750303351125E+04 -0.27602E-06 -0.18242E-06 3176 0.111E-03
62 F= -.75030335E+04 E0= -.75030584E+04 d E =-.144778E+01
trial-energy change: -1.447780 1 .order -1.446582 -2.475321 -0.417843
step: 0.3584(harm= 0.3584) dis= 0.08374 next Energy= -7503.074742 (dE=-0.149E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750303384101E+04 -0.33003E-03 -0.27476E+01 4544 0.384E+00 0.117E+00
DAV: 2 -0.750308093631E+04 -0.47095E-01 -0.60720E-01 5216 0.507E-01 0.772E-01
DAV: 3 -0.750307638889E+04 0.45474E-02 -0.16273E-02 5416 0.111E-01 0.448E-01
DAV: 4 -0.750307573109E+04 0.65781E-03 -0.87575E-03 5152 0.876E-02 0.128E-01
DAV: 5 -0.750307577493E+04 -0.43844E-04 -0.20312E-03 5168 0.444E-02 0.771E-02
DAV: 6 -0.750307571818E+04 0.56750E-04 -0.45692E-04 5072 0.231E-02 0.412E-02
DAV: 7 -0.750307570452E+04 0.13659E-04 -0.16774E-04 5264 0.109E-02 0.227E-02
DAV: 8 -0.750307569844E+04 0.60845E-05 -0.31871E-05 4408 0.597E-03 0.946E-03
DAV: 9 -0.750307569828E+04 0.15393E-06 -0.14987E-05 3408 0.426E-03 0.471E-03
DAV: 10 -0.750307569820E+04 0.81374E-07 -0.45851E-06 3264 0.235E-03
63 F= -.75030757E+04 E0= -.75031000E+04 d E =-.148997E+01
curvature: -1.93 expect dE=-0.155E+02 dE for cont linesearch -0.127E-05
trial: gam= 0.95854 g(F)= 0.807E+01 g(S)= 0.000E+00 ort =-0.766E-02 (trialstep = 0.307E+00)
search vector abs. value= 0.901E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750336912938E+04 -0.29343E+00 -0.71842E+02 4544 0.196E+01 0.608E+00
DAV: 2 -0.750464216700E+04 -0.12730E+01 -0.16197E+01 5224 0.260E+00 0.395E+00
DAV: 3 -0.750452349194E+04 0.11868E+00 -0.42008E-01 5456 0.555E-01 0.236E+00
DAV: 4 -0.750450020985E+04 0.23282E-01 -0.24121E-01 5176 0.441E-01 0.658E-01
DAV: 5 -0.750450218817E+04 -0.19783E-02 -0.70544E-02 5144 0.210E-01 0.370E-01
DAV: 6 -0.750450133470E+04 0.85347E-03 -0.11538E-02 5048 0.110E-01 0.201E-01
DAV: 7 -0.750450099024E+04 0.34446E-03 -0.33663E-03 5272 0.530E-02 0.110E-01
DAV: 8 -0.750450089134E+04 0.98897E-04 -0.88622E-04 5296 0.285E-02 0.439E-02
DAV: 9 -0.750450090870E+04 -0.17365E-04 -0.34087E-04 5352 0.182E-02 0.241E-02
DAV: 10 -0.750450090999E+04 -0.12820E-05 -0.90073E-05 5344 0.101E-02
64 F= -.75045009E+04 E0= -.75045242E+04 d E =-.142521E+01
trial-energy change: -1.425212 1 .order -1.439607 -2.475992 -0.403222
step: 0.3702(harm= 0.3670) dis= 0.08269 next Energy= -7504.542079 (dE=-0.147E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750449588799E+04 0.50207E-02 -0.30169E+01 4544 0.402E+00 0.121E+00
DAV: 2 -0.750454720179E+04 -0.51314E-01 -0.65954E-01 5216 0.526E-01 0.800E-01
DAV: 3 -0.750454236639E+04 0.48354E-02 -0.17317E-02 5448 0.114E-01 0.463E-01
DAV: 4 -0.750454155965E+04 0.80674E-03 -0.91603E-03 5048 0.909E-02 0.125E-01
DAV: 5 -0.750454162932E+04 -0.69672E-04 -0.22843E-03 5328 0.437E-02 0.761E-02
DAV: 6 -0.750454157313E+04 0.56189E-04 -0.46675E-04 5112 0.231E-02 0.418E-02
DAV: 7 -0.750454154861E+04 0.24524E-04 -0.15715E-04 5336 0.121E-02 0.240E-02
DAV: 8 -0.750454152777E+04 0.20841E-04 -0.34539E-05 4728 0.984E-03 0.109E-02
DAV: 9 -0.750454151414E+04 0.13624E-04 -0.27479E-05 4472 0.951E-03 0.744E-03
DAV: 10 -0.750454150756E+04 0.65858E-05 -0.33479E-05 4800 0.710E-03
65 F= -.75045415E+04 E0= -.75045634E+04 d E =-.146581E+01
curvature: -2.05 expect dE=-0.159E+02 dE for cont linesearch -0.535E-05
trial: gam= 0.95977 g(F)= 0.778E+01 g(S)= 0.000E+00 ort =-0.154E-01 (trialstep = 0.318E+00)
search vector abs. value= 0.907E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750480262719E+04 -0.26111E+00 -0.76280E+02 4544 0.202E+01 0.624E+00
DAV: 2 -0.750612031769E+04 -0.13177E+01 -0.16838E+01 5200 0.266E+00 0.409E+00
DAV: 3 -0.750599773504E+04 0.12258E+00 -0.44499E-01 5440 0.581E-01 0.244E+00
DAV: 4 -0.750597325752E+04 0.24478E-01 -0.26189E-01 5208 0.464E-01 0.660E-01
DAV: 5 -0.750597487587E+04 -0.16183E-02 -0.54137E-02 5280 0.206E-01 0.356E-01
DAV: 6 -0.750597440673E+04 0.46914E-03 -0.14852E-02 5336 0.106E-01 0.181E-01
DAV: 7 -0.750597387841E+04 0.52832E-03 -0.20167E-03 5296 0.578E-02 0.119E-01
DAV: 8 -0.750597328061E+04 0.59780E-03 -0.97373E-04 5496 0.480E-02 0.568E-02
DAV: 9 -0.750597281105E+04 0.46956E-03 -0.56823E-04 6008 0.452E-02 0.423E-02
DAV: 10 -0.750597244519E+04 0.36586E-03 -0.63658E-04 6056 0.388E-02 0.395E-02
DAV: 11 -0.750597217008E+04 0.27511E-03 -0.38644E-04 5824 0.297E-02 0.385E-02
DAV: 12 -0.750597188929E+04 0.28079E-03 -0.94470E-05 6200 0.252E-02 0.369E-02
DAV: 13 -0.750597152799E+04 0.36130E-03 -0.13823E-04 6800 0.307E-02 0.365E-02
DAV: 14 -0.750597144787E+04 0.80117E-04 -0.33886E-04 5184 0.149E-02 0.376E-02
DAV: 15 -0.750597115183E+04 0.29604E-03 -0.37252E-05 4608 0.231E-02 0.354E-02
DAV: 16 -0.750597009447E+04 0.10574E-02 -0.91532E-04 7104 0.884E-02 0.383E-02
DAV: 17 -0.750596971656E+04 0.37790E-03 -0.16995E-03 6536 0.685E-02 0.430E-02
DAV: 18 -0.750597044648E+04 -0.72992E-03 -0.21430E-03 5704 0.951E-02 0.370E-02
DAV: 19 -0.750596996837E+04 0.47811E-03 -0.24681E-04 5392 0.551E-02 0.281E-02
DAV: 20 -0.750597005700E+04 -0.88629E-04 -0.27484E-04 5264 0.183E-02 0.411E-02
DAV: 21 -0.750596987907E+04 0.17793E-03 -0.12061E-04 5872 0.237E-02 0.328E-02
DAV: 22 -0.750596970421E+04 0.17485E-03 -0.27450E-04 6728 0.348E-02 0.165E-02
DAV: 23 -0.750596970471E+04 -0.49360E-06 -0.34977E-04 5224 0.177E-02 0.173E-02
DAV: 24 -0.750596972358E+04 -0.18873E-04 -0.92062E-05 4360 0.244E-02 0.192E-02
DAV: 25 -0.750596970890E+04 0.14680E-04 -0.10157E-04 4952 0.124E-02 0.176E-02
DAV: 26 -0.750596970410E+04 0.48017E-05 -0.13997E-05 3856 0.466E-03
66 F= -.75059697E+04 E0= -.75060110E+04 d E =-.142820E+01
trial-energy change: -1.428197 1 .order -1.423894 -2.466114 -0.381674
step: 0.3748(harm= 0.3757) dis= 0.08327 next Energy= -7506.004169 (dE=-0.146E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750596671360E+04 0.29953E-02 -0.24873E+01 4544 0.365E+00 0.110E+00
DAV: 2 -0.750600856011E+04 -0.41847E-01 -0.53968E-01 5208 0.477E-01 0.737E-01
DAV: 3 -0.750600465623E+04 0.39039E-02 -0.14427E-02 5432 0.105E-01 0.431E-01
DAV: 4 -0.750600403483E+04 0.62140E-03 -0.86515E-03 5088 0.828E-02 0.115E-01
DAV: 5 -0.750600407909E+04 -0.44259E-04 -0.17082E-03 5352 0.362E-02 0.637E-02
DAV: 6 -0.750600407132E+04 0.77754E-05 -0.45341E-04 5216 0.183E-02 0.331E-02
DAV: 7 -0.750600406444E+04 0.68792E-05 -0.80673E-05 5104 0.928E-03 0.211E-02
DAV: 8 -0.750600405990E+04 0.45343E-05 -0.25823E-05 3680 0.594E-03 0.103E-02
DAV: 9 -0.750600406056E+04 -0.66054E-06 -0.13695E-05 3344 0.355E-03 0.498E-03
DAV: 10 -0.750600406106E+04 -0.49756E-06 -0.33710E-06 3232 0.163E-03
67 F= -.75060041E+04 E0= -.75060455E+04 d E =-.146255E+01
curvature: -2.19 expect dE=-0.147E+02 dE for cont linesearch -0.466E-06
trial: gam= 0.85612 g(F)= 0.672E+01 g(S)= 0.000E+00 ort =-0.439E-02 (trialstep = 0.329E+00)
search vector abs. value= 0.732E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750610280724E+04 -0.98747E-01 -0.68457E+02 4544 0.191E+01 0.596E+00
DAV: 2 -0.750731045841E+04 -0.12077E+01 -0.15455E+01 5200 0.254E+00 0.385E+00
DAV: 3 -0.750720018731E+04 0.11027E+00 -0.44233E-01 5432 0.554E-01 0.229E+00
DAV: 4 -0.750718495796E+04 0.15229E-01 -0.24994E-01 5200 0.447E-01 0.791E-01
DAV: 5 -0.750718384691E+04 0.11111E-02 -0.16806E-01 5160 0.268E-01 0.466E-01
DAV: 6 -0.750718053407E+04 0.33128E-02 -0.42509E-02 4984 0.139E-01 0.218E-01
DAV: 7 -0.750718039361E+04 0.14046E-03 -0.64977E-03 5296 0.610E-02 0.122E-01
DAV: 8 -0.750718026001E+04 0.13360E-03 -0.83250E-04 5296 0.288E-02 0.599E-02
DAV: 9 -0.750718025839E+04 0.16161E-05 -0.40815E-04 5200 0.209E-02 0.269E-02
DAV: 10 -0.750718026237E+04 -0.39785E-05 -0.96390E-05 5288 0.101E-02
68 F= -.75071803E+04 E0= -.75072208E+04 d E =-.117620E+01
trial-energy change: -1.176201 1 .order -1.170956 -2.209395 -0.132518
step: 0.3497(harm= 0.3500) dis= 0.06953 next Energy= -7507.184424 (dE=-0.118E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750718022240E+04 0.35992E-04 -0.27022E+00 4560 0.120E+00 0.366E-01
DAV: 2 -0.750718484374E+04 -0.46213E-02 -0.59900E-02 5184 0.159E-01 0.241E-01
DAV: 3 -0.750718441381E+04 0.42993E-03 -0.16842E-03 5408 0.355E-02 0.140E-01
DAV: 4 -0.750718436853E+04 0.45278E-04 -0.85462E-04 5168 0.294E-02 0.487E-02
DAV: 5 -0.750718436516E+04 0.33753E-05 -0.25750E-04 5224 0.174E-02 0.299E-02
DAV: 6 -0.750718435413E+04 0.11030E-04 -0.66486E-05 5104 0.914E-03 0.145E-02
DAV: 7 -0.750718435382E+04 0.30600E-06 -0.24068E-05 3904 0.441E-03 0.812E-03
DAV: 8 -0.750718435427E+04 -0.45460E-06 -0.47583E-06 3296 0.288E-03 0.434E-03
DAV: 9 -0.750718435475E+04 -0.47419E-06 -0.23366E-06 3344 0.255E-03 0.209E-03
DAV: 10 -0.750718435521E+04 -0.46342E-06 -0.19163E-06 3272 0.190E-03
69 F= -.75071844E+04 E0= -.75072246E+04 d E =-.118029E+01
curvature: -1.91 expect dE=-0.122E+02 dE for cont linesearch -0.780E-06
trial: gam= 0.94470 g(F)= 0.638E+01 g(S)= 0.000E+00 ort =-0.547E-02 (trialstep = 0.333E+00)
search vector abs. value= 0.717E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750720132473E+04 -0.16970E-01 -0.69512E+02 4544 0.193E+01 0.597E+00
DAV: 2 -0.750842970390E+04 -0.12284E+01 -0.15684E+01 5224 0.256E+00 0.385E+00
DAV: 3 -0.750831966462E+04 0.11004E+00 -0.44541E-01 5432 0.547E-01 0.231E+00
DAV: 4 -0.750830675130E+04 0.12913E-01 -0.29587E-01 5216 0.454E-01 0.845E-01
DAV: 5 -0.750830249980E+04 0.42515E-02 -0.18490E-01 5080 0.276E-01 0.466E-01
DAV: 6 -0.750829978404E+04 0.27158E-02 -0.36444E-02 5000 0.137E-01 0.226E-01
DAV: 7 -0.750829966353E+04 0.12052E-03 -0.69250E-03 5248 0.648E-02 0.126E-01
DAV: 8 -0.750829957517E+04 0.88353E-04 -0.86014E-04 5296 0.299E-02 0.712E-02
DAV: 9 -0.750829960039E+04 -0.25215E-04 -0.49817E-04 5216 0.230E-02 0.276E-02
DAV: 10 -0.750829963034E+04 -0.29957E-04 -0.12839E-04 5328 0.109E-02 0.177E-02
DAV: 11 -0.750829964957E+04 -0.19223E-04 -0.43044E-05 4688 0.689E-03 0.884E-03
DAV: 12 -0.750829966737E+04 -0.17806E-04 -0.11449E-05 3600 0.464E-03 0.632E-03
DAV: 13 -0.750829967860E+04 -0.11227E-04 -0.51444E-06 3520 0.436E-03 0.350E-03
DAV: 14 -0.750829968571E+04 -0.71138E-05 -0.82987E-06 3528 0.406E-03
70 F= -.75082997E+04 E0= -.75083403E+04 d E =-.111533E+01
trial-energy change: -1.115331 1 .order -1.135318 -2.123173 -0.147462
step: 0.3597(harm= 0.3580) dis= 0.07153 next Energy= -7508.305565 (dE=-0.112E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750829876596E+04 0.91264E-03 -0.44374E+00 4560 0.154E+00 0.466E-01
DAV: 2 -0.750830628568E+04 -0.75197E-02 -0.97059E-02 5232 0.202E-01 0.303E-01
DAV: 3 -0.750830561696E+04 0.66872E-03 -0.26324E-03 5416 0.439E-02 0.176E-01
DAV: 4 -0.750830556681E+04 0.50149E-04 -0.13222E-03 5080 0.361E-02 0.658E-02
DAV: 5 -0.750830553781E+04 0.29000E-04 -0.39417E-04 5144 0.218E-02 0.375E-02
DAV: 6 -0.750830552056E+04 0.17249E-04 -0.94963E-05 5008 0.105E-02 0.179E-02
DAV: 7 -0.750830551938E+04 0.11810E-05 -0.40254E-05 4872 0.502E-03 0.101E-02
DAV: 8 -0.750830551872E+04 0.66447E-06 -0.50746E-06 3192 0.253E-03 0.568E-03
DAV: 9 -0.750830551870E+04 0.12369E-07 -0.32322E-06 3240 0.203E-03 0.216E-03
DAV: 10 -0.750830551893E+04 -0.23082E-06 -0.13590E-06 3072 0.112E-03
71 F= -.75083055E+04 E0= -.75083462E+04 d E =-.112116E+01
curvature: -2.00 expect dE=-0.120E+02 dE for cont linesearch -0.299E-06
trial: gam= 0.93246 g(F)= 0.598E+01 g(S)= 0.000E+00 ort =-0.327E-02 (trialstep = 0.338E+00)
search vector abs. value= 0.683E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750846954027E+04 -0.16402E+00 -0.67177E+02 4544 0.190E+01 0.579E+00
DAV: 2 -0.750961767306E+04 -0.11481E+01 -0.14724E+01 5144 0.249E+00 0.383E+00
DAV: 3 -0.750951116014E+04 0.10651E+00 -0.39588E-01 5456 0.545E-01 0.230E+00
DAV: 4 -0.750949300362E+04 0.18157E-01 -0.26858E-01 5168 0.444E-01 0.693E-01
DAV: 5 -0.750949320668E+04 -0.20306E-03 -0.11472E-01 5208 0.226E-01 0.417E-01
DAV: 6 -0.750949173403E+04 0.14727E-02 -0.40323E-02 5088 0.127E-01 0.228E-01
DAV: 7 -0.750949132084E+04 0.41319E-03 -0.63782E-03 5248 0.626E-02 0.116E-01
DAV: 8 -0.750949124731E+04 0.73532E-04 -0.12163E-03 5216 0.331E-02 0.645E-02
DAV: 9 -0.750949121449E+04 0.32823E-04 -0.39434E-04 5288 0.219E-02 0.263E-02
DAV: 10 -0.750949122285E+04 -0.83644E-05 -0.12995E-04 5288 0.116E-02 0.165E-02
DAV: 11 -0.750949122516E+04 -0.23122E-05 -0.35226E-05 4560 0.732E-03
72 F= -.75094912E+04 E0= -.75095343E+04 d E =-.118571E+01
trial-energy change: -1.185706 1 .order -1.177787 -2.023796 -0.331778
step: 0.4027(harm= 0.4048) dis= 0.07831 next Energy= -7509.522756 (dE=-0.122E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750948651103E+04 0.47118E-02 -0.24220E+01 4544 0.360E+00 0.107E+00
DAV: 2 -0.750952690764E+04 -0.40397E-01 -0.52313E-01 5144 0.471E-01 0.725E-01
DAV: 3 -0.750952313839E+04 0.37693E-02 -0.14231E-02 5416 0.105E-01 0.427E-01
DAV: 4 -0.750952260893E+04 0.52946E-03 -0.95005E-03 5024 0.846E-02 0.129E-01
DAV: 5 -0.750952260515E+04 0.37839E-05 -0.41066E-03 5312 0.440E-02 0.806E-02
DAV: 6 -0.750952254602E+04 0.59125E-04 -0.14957E-03 5192 0.245E-02 0.441E-02
DAV: 7 -0.750952253164E+04 0.14386E-04 -0.23883E-04 5232 0.123E-02 0.238E-02
DAV: 8 -0.750952252868E+04 0.29575E-05 -0.46352E-05 4896 0.737E-03 0.142E-02
DAV: 9 -0.750952252713E+04 0.15429E-05 -0.16562E-05 3576 0.563E-03 0.541E-03
DAV: 10 -0.750952252829E+04 -0.11588E-05 -0.81167E-06 3416 0.425E-03
73 F= -.75095225E+04 E0= -.75095666E+04 d E =-.121701E+01
curvature: -2.31 expect dE=-0.148E+02 dE for cont linesearch -0.104E-05
trial: gam= 1.06159 g(F)= 0.641E+01 g(S)= 0.000E+00 ort =-0.555E-02 (trialstep = 0.288E+00)
search vector abs. value= 0.834E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750975927255E+04 -0.23675E+00 -0.60466E+02 4544 0.180E+01 0.547E+00
DAV: 2 -0.751078601759E+04 -0.10267E+01 -0.13122E+01 5136 0.235E+00 0.357E+00
DAV: 3 -0.751069147064E+04 0.94547E-01 -0.33725E-01 5408 0.502E-01 0.212E+00
DAV: 4 -0.751067540714E+04 0.16063E-01 -0.20411E-01 5136 0.408E-01 0.581E-01
DAV: 5 -0.751067672941E+04 -0.13223E-02 -0.53420E-02 5272 0.183E-01 0.329E-01
DAV: 6 -0.751067654840E+04 0.18101E-03 -0.25592E-02 5208 0.105E-01 0.202E-01
DAV: 7 -0.751067605153E+04 0.49687E-03 -0.82480E-03 5088 0.555E-02 0.108E-01
DAV: 8 -0.751067594209E+04 0.10944E-03 -0.86561E-04 5240 0.293E-02 0.570E-02
DAV: 9 -0.751067591921E+04 0.22876E-04 -0.34465E-04 5216 0.201E-02 0.238E-02
DAV: 10 -0.751067592513E+04 -0.59179E-05 -0.10439E-04 5280 0.985E-03 0.161E-02
DAV: 11 -0.751067592522E+04 -0.87603E-07 -0.29269E-05 4184 0.698E-03
74 F= -.75106759E+04 E0= -.75107193E+04 d E =-.115340E+01
trial-energy change: -1.153397 1 .order -1.149759 -1.842487 -0.457032
step: 0.3808(harm= 0.3827) dis= 0.08008 next Energy= -7510.749891 (dE=-0.123E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751065505479E+04 0.20870E-01 -0.63194E+01 4544 0.581E+00 0.173E+00
DAV: 2 -0.751076046687E+04 -0.10541E+00 -0.13559E+00 5152 0.754E-01 0.115E+00
DAV: 3 -0.751075068180E+04 0.97851E-02 -0.34850E-02 5424 0.163E-01 0.675E-01
DAV: 4 -0.751074924353E+04 0.14383E-02 -0.20825E-02 5040 0.131E-01 0.178E-01
DAV: 5 -0.751074937021E+04 -0.12668E-03 -0.45217E-03 5312 0.577E-02 0.998E-02
DAV: 6 -0.751074934904E+04 0.21167E-04 -0.15406E-03 5272 0.307E-02 0.553E-02
DAV: 7 -0.751074932238E+04 0.26661E-04 -0.58134E-04 5152 0.152E-02 0.350E-02
DAV: 8 -0.751074930761E+04 0.14777E-04 -0.62935E-05 5168 0.974E-03 0.175E-02
DAV: 9 -0.751074930523E+04 0.23775E-05 -0.29551E-05 4232 0.702E-03 0.781E-03
DAV: 10 -0.751074930537E+04 -0.14025E-06 -0.11988E-05 3424 0.403E-03
75 F= -.75107493E+04 E0= -.75107922E+04 d E =-.122678E+01
curvature: -2.49 expect dE=-0.180E+02 dE for cont linesearch -0.422E-05
trial: gam= 1.11310 g(F)= 0.724E+01 g(S)= 0.000E+00 ort =-0.119E-01 (trialstep = 0.231E+00)
search vector abs. value= 0.111E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751097300434E+04 -0.22370E+00 -0.52943E+02 4544 0.168E+01 0.512E+00
DAV: 2 -0.751188862314E+04 -0.91562E+00 -0.11648E+01 5160 0.219E+00 0.330E+00
DAV: 3 -0.751180709363E+04 0.81530E-01 -0.29711E-01 5416 0.457E-01 0.197E+00
DAV: 4 -0.751179572802E+04 0.11366E-01 -0.19224E-01 5224 0.378E-01 0.625E-01
DAV: 5 -0.751179632025E+04 -0.59223E-03 -0.13152E-01 5144 0.211E-01 0.402E-01
DAV: 6 -0.751179398030E+04 0.23399E-02 -0.19148E-02 5008 0.113E-01 0.187E-01
DAV: 7 -0.751179390759E+04 0.72713E-04 -0.51026E-03 5200 0.519E-02 0.100E-01
DAV: 8 -0.751179386706E+04 0.40533E-04 -0.60362E-04 5304 0.257E-02 0.481E-02
DAV: 9 -0.751179390789E+04 -0.40830E-04 -0.34223E-04 5264 0.175E-02 0.227E-02
DAV: 10 -0.751179392675E+04 -0.18863E-04 -0.68305E-05 5312 0.762E-03 0.151E-02
DAV: 11 -0.751179394317E+04 -0.16423E-04 -0.26541E-05 4096 0.577E-03 0.736E-03
DAV: 12 -0.751179395626E+04 -0.13084E-04 -0.88549E-06 3600 0.424E-03 0.624E-03
DAV: 13 -0.751179396310E+04 -0.68450E-05 -0.57988E-06 3560 0.404E-03
76 F= -.75117940E+04 E0= -.75118374E+04 d E =-.104466E+01
trial-energy change: -1.044658 1 .order -1.061368 -1.669724 -0.453013
step: 0.3287(harm= 0.3172) dis= 0.07762 next Energy= -7511.888236 (dE=-0.114E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751174478165E+04 0.49175E-01 -0.94154E+01 4544 0.707E+00 0.212E+00
DAV: 2 -0.751190263098E+04 -0.15785E+00 -0.20206E+00 5128 0.916E-01 0.137E+00
DAV: 3 -0.751188884457E+04 0.13786E-01 -0.51221E-02 5408 0.192E-01 0.796E-01
DAV: 4 -0.751188726627E+04 0.15783E-02 -0.32150E-02 5160 0.155E-01 0.239E-01
DAV: 5 -0.751188747896E+04 -0.21269E-03 -0.18952E-02 5168 0.823E-02 0.162E-01
DAV: 6 -0.751188711110E+04 0.36786E-03 -0.27119E-03 5040 0.453E-02 0.792E-02
DAV: 7 -0.751188708125E+04 0.29847E-04 -0.89023E-04 5232 0.213E-02 0.419E-02
DAV: 8 -0.751188706867E+04 0.12588E-04 -0.11996E-04 5240 0.102E-02 0.188E-02
DAV: 9 -0.751188707363E+04 -0.49686E-05 -0.57389E-05 5184 0.677E-03 0.951E-03
DAV: 10 -0.751188707480E+04 -0.11698E-05 -0.77081E-06 3400 0.306E-03
77 F= -.75118871E+04 E0= -.75119308E+04 d E =-.113777E+01
curvature: -2.39 expect dE=-0.157E+02 dE for cont linesearch -0.173E-04
trial: gam= 0.89476 g(F)= 0.660E+01 g(S)= 0.000E+00 ort =-0.284E-01 (trialstep = 0.251E+00)
search vector abs. value= 0.950E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751224282721E+04 -0.35575E+00 -0.52454E+02 4544 0.167E+01 0.508E+00
DAV: 2 -0.751311629104E+04 -0.87346E+00 -0.11245E+01 5096 0.217E+00 0.330E+00
DAV: 3 -0.751303773916E+04 0.78552E-01 -0.32928E-01 5432 0.479E-01 0.198E+00
DAV: 4 -0.751303988723E+04 -0.21481E-02 -0.37955E-01 5272 0.437E-01 0.936E-01
DAV: 5 -0.751302549980E+04 0.14387E-01 -0.21118E-01 5088 0.287E-01 0.404E-01
DAV: 6 -0.751302432276E+04 0.11770E-02 -0.15776E-02 5120 0.122E-01 0.216E-01
DAV: 7 -0.751302408452E+04 0.23825E-03 -0.55459E-03 5288 0.614E-02 0.117E-01
DAV: 8 -0.751302398392E+04 0.10059E-03 -0.90126E-04 5232 0.279E-02 0.638E-02
DAV: 9 -0.751302396354E+04 0.20381E-04 -0.34316E-04 5144 0.178E-02 0.209E-02
DAV: 10 -0.751302397284E+04 -0.92973E-05 -0.94067E-05 5240 0.757E-03
78 F= -.75130240E+04 E0= -.75130673E+04 d E =-.113690E+01
trial-energy change: -1.136898 1 .order -1.134917 -1.647325 -0.622510
step: 0.4029(harm= 0.4029) dis= 0.08615 next Energy= -7513.211060 (dE=-0.132E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751292345927E+04 0.10050E+00 -0.19366E+02 4544 0.101E+01 0.305E+00
DAV: 2 -0.751324137384E+04 -0.31791E+00 -0.41127E+00 5096 0.131E+00 0.200E+00
DAV: 3 -0.751321266508E+04 0.28709E-01 -0.11786E-01 5408 0.291E-01 0.118E+00
DAV: 4 -0.751321430309E+04 -0.16380E-02 -0.14623E-01 5224 0.266E-01 0.588E-01
DAV: 5 -0.751320872619E+04 0.55769E-02 -0.99955E-02 5088 0.177E-01 0.254E-01
DAV: 6 -0.751320821313E+04 0.51306E-03 -0.55461E-03 4984 0.731E-02 0.129E-01
DAV: 7 -0.751320813182E+04 0.81314E-04 -0.21035E-03 5312 0.362E-02 0.690E-02
DAV: 8 -0.751320809870E+04 0.33119E-04 -0.26695E-04 5320 0.158E-02 0.368E-02
DAV: 9 -0.751320809511E+04 0.35909E-05 -0.12489E-04 5176 0.110E-02 0.134E-02
DAV: 10 -0.751320809899E+04 -0.38805E-05 -0.32301E-05 4360 0.473E-03
79 F= -.75132081E+04 E0= -.75132512E+04 d E =-.132102E+01
curvature: -2.91 expect dE=-0.197E+02 dE for cont linesearch -0.160E-03
trial: gam= 1.02436 g(F)= 0.677E+01 g(S)= 0.000E+00 ort =-0.722E-01 (trialstep = 0.251E+00)
search vector abs. value= 0.106E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751343275703E+04 -0.22466E+00 -0.58319E+02 4544 0.176E+01 0.539E+00
DAV: 2 -0.751440458835E+04 -0.97183E+00 -0.12552E+01 5144 0.230E+00 0.352E+00
DAV: 3 -0.751431611456E+04 0.88474E-01 -0.36648E-01 5480 0.509E-01 0.212E+00
DAV: 4 -0.751431782915E+04 -0.17146E-02 -0.45614E-01 5280 0.467E-01 0.101E+00
DAV: 5 -0.751430117524E+04 0.16654E-01 -0.26453E-01 5112 0.308E-01 0.439E-01
DAV: 6 -0.751429961693E+04 0.15583E-02 -0.18860E-02 5104 0.135E-01 0.231E-01
DAV: 7 -0.751429935163E+04 0.26531E-03 -0.65924E-03 5248 0.663E-02 0.125E-01
DAV: 8 -0.751429919685E+04 0.15477E-03 -0.98834E-04 5240 0.307E-02 0.678E-02
DAV: 9 -0.751429912669E+04 0.70164E-04 -0.38063E-04 5296 0.232E-02 0.234E-02
DAV: 10 -0.751429910660E+04 0.20090E-04 -0.15971E-04 5616 0.140E-02 0.177E-02
DAV: 11 -0.751429908331E+04 0.23292E-04 -0.55831E-05 5240 0.105E-02 0.114E-02
DAV: 12 -0.751429905380E+04 0.29505E-04 -0.71976E-06 3832 0.108E-02 0.916E-03
DAV: 13 -0.751429901519E+04 0.38616E-04 -0.25412E-05 4536 0.140E-02 0.783E-03
DAV: 14 -0.751429896363E+04 0.51553E-04 -0.42903E-05 5232 0.197E-02 0.714E-03
DAV: 15 -0.751429887899E+04 0.84643E-04 -0.78183E-05 5592 0.349E-02 0.603E-03
DAV: 16 -0.751429882748E+04 0.51517E-04 -0.32805E-04 6880 0.419E-02 0.745E-03
DAV: 17 -0.751429888513E+04 -0.57652E-04 -0.59553E-04 5064 0.144E-02 0.221E-02
DAV: 18 -0.751429888508E+04 0.51950E-07 -0.96143E-06 3720 0.213E-03
80 F= -.75142989E+04 E0= -.75143377E+04 d E =-.109079E+01
trial-energy change: -1.090786 1 .order -1.082951 -1.682434 -0.483469
step: 0.3473(harm= 0.3525) dis= 0.07555 next Energy= -7514.391788 (dE=-0.118E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751426624083E+04 0.32644E-01 -0.85425E+01 4544 0.674E+00 0.203E+00
DAV: 2 -0.751440615861E+04 -0.13992E+00 -0.18170E+00 5096 0.874E-01 0.135E+00
DAV: 3 -0.751439332875E+04 0.12830E-01 -0.48320E-02 5448 0.195E-01 0.802E-01
DAV: 4 -0.751439361870E+04 -0.28995E-03 -0.66622E-02 5184 0.176E-01 0.379E-01
DAV: 5 -0.751439156812E+04 0.20506E-02 -0.50820E-02 5112 0.116E-01 0.177E-01
DAV: 6 -0.751439124331E+04 0.32480E-03 -0.23420E-03 4944 0.497E-02 0.838E-02
DAV: 7 -0.751439121048E+04 0.32836E-04 -0.93519E-04 5360 0.234E-02 0.445E-02
DAV: 8 -0.751439118955E+04 0.20932E-04 -0.10897E-04 5384 0.105E-02 0.199E-02
DAV: 9 -0.751439118659E+04 0.29590E-05 -0.45190E-05 5032 0.725E-03 0.868E-03
DAV: 10 -0.751439118536E+04 0.12262E-05 -0.13570E-05 3648 0.390E-03
81 F= -.75143912E+04 E0= -.75144296E+04 d E =-.118309E+01
curvature: -2.79 expect dE=-0.181E+02 dE for cont linesearch -0.475E-05
trial: gam= 0.93900 g(F)= 0.649E+01 g(S)= 0.000E+00 ort =-0.134E-01 (trialstep = 0.270E+00)
search vector abs. value= 0.100E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751435556046E+04 0.35626E-01 -0.64715E+02 4544 0.185E+01 0.571E+00
DAV: 2 -0.751547324329E+04 -0.11177E+01 -0.14284E+01 5208 0.243E+00 0.368E+00
DAV: 3 -0.751537342985E+04 0.99813E-01 -0.36700E-01 5432 0.516E-01 0.221E+00
DAV: 4 -0.751536107811E+04 0.12352E-01 -0.28778E-01 5232 0.428E-01 0.782E-01
DAV: 5 -0.751536011730E+04 0.96081E-03 -0.22166E-01 5232 0.258E-01 0.492E-01
DAV: 6 -0.751535623761E+04 0.38797E-02 -0.13517E-02 4928 0.134E-01 0.211E-01
DAV: 7 -0.751535612711E+04 0.11051E-03 -0.57210E-03 5288 0.629E-02 0.115E-01
DAV: 8 -0.751535602398E+04 0.10313E-03 -0.86309E-04 5280 0.339E-02 0.601E-02
DAV: 9 -0.751535600285E+04 0.21126E-04 -0.46181E-04 5216 0.256E-02 0.258E-02
DAV: 10 -0.751535600500E+04 -0.21536E-05 -0.18363E-04 5480 0.158E-02 0.204E-02
DAV: 11 -0.751535598931E+04 0.15691E-04 -0.48495E-05 5200 0.119E-02 0.128E-02
DAV: 12 -0.751535595320E+04 0.36118E-04 -0.18891E-05 4280 0.167E-02 0.104E-02
DAV: 13 -0.751535591249E+04 0.40708E-04 -0.67753E-05 5304 0.164E-02 0.963E-03
DAV: 14 -0.751535587342E+04 0.39072E-04 -0.62267E-05 5480 0.171E-02 0.809E-03
DAV: 15 -0.751535578465E+04 0.88765E-04 -0.49929E-05 4408 0.343E-02 0.766E-03
DAV: 16 -0.751535575171E+04 0.32940E-04 -0.28982E-04 5808 0.251E-02 0.635E-03
DAV: 17 -0.751535575427E+04 -0.25634E-05 -0.25495E-04 5912 0.181E-02 0.118E-02
DAV: 18 -0.751535575919E+04 -0.49176E-05 -0.77881E-05 4864 0.608E-03
82 F= -.75153558E+04 E0= -.75154023E+04 d E =-.964574E+00
trial-energy change: -0.964574 1 .order -0.982547 -1.752418 -0.212677
step: 0.3111(harm= 0.3078) dis= 0.06078 next Energy= -7515.371673 (dE=-0.980E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751534978774E+04 0.59665E-02 -0.14612E+01 4544 0.279E+00 0.837E-01
DAV: 2 -0.751537393443E+04 -0.24147E-01 -0.31175E-01 5152 0.361E-01 0.545E-01
DAV: 3 -0.751537183603E+04 0.20984E-02 -0.81542E-03 5416 0.773E-02 0.315E-01
DAV: 4 -0.751537168528E+04 0.15074E-03 -0.42608E-03 5080 0.632E-02 0.114E-01
DAV: 5 -0.751537164474E+04 0.40542E-04 -0.13191E-03 5344 0.384E-02 0.747E-02
DAV: 6 -0.751537155467E+04 0.90067E-04 -0.29345E-04 4968 0.195E-02 0.318E-02
DAV: 7 -0.751537154867E+04 0.60090E-05 -0.13065E-04 5312 0.935E-03 0.173E-02
DAV: 8 -0.751537154278E+04 0.58891E-05 -0.16848E-05 3512 0.543E-03 0.781E-03
DAV: 9 -0.751537154037E+04 0.24086E-05 -0.12033E-05 3456 0.488E-03 0.378E-03
DAV: 10 -0.751537153959E+04 0.77978E-06 -0.77501E-06 3080 0.300E-03
83 F= -.75153715E+04 E0= -.75154191E+04 d E =-.980354E+00
curvature: -2.36 expect dE=-0.121E+02 dE for cont linesearch -0.578E-06
trial: gam= 0.78516 g(F)= 0.510E+01 g(S)= 0.000E+00 ort =-0.495E-02 (trialstep = 0.279E+00)
search vector abs. value= 0.669E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751559712454E+04 -0.22558E+00 -0.44998E+02 4544 0.155E+01 0.469E+00
DAV: 2 -0.751635410856E+04 -0.75698E+00 -0.96746E+00 5192 0.201E+00 0.306E+00
DAV: 3 -0.751628560891E+04 0.68500E-01 -0.24616E-01 5424 0.426E-01 0.180E+00
DAV: 4 -0.751627435630E+04 0.11253E-01 -0.13615E-01 5176 0.337E-01 0.478E-01
DAV: 5 -0.751627578832E+04 -0.14320E-02 -0.30278E-02 5240 0.152E-01 0.288E-01
DAV: 6 -0.751627556367E+04 0.22465E-03 -0.85611E-03 5208 0.887E-02 0.196E-01
DAV: 7 -0.751627500127E+04 0.56240E-03 -0.31567E-03 5000 0.488E-02 0.905E-02
DAV: 8 -0.751627493208E+04 0.69183E-04 -0.67496E-04 5304 0.235E-02 0.388E-02
DAV: 9 -0.751627494353E+04 -0.11453E-04 -0.24451E-04 5288 0.136E-02 0.189E-02
DAV: 10 -0.751627494372E+04 -0.18562E-06 -0.35677E-05 4472 0.606E-03
84 F= -.75162749E+04 E0= -.75163234E+04 d E =-.903404E+00
trial-energy change: -0.903404 1 .order -0.905020 -1.420864 -0.389176
step: 0.3837(harm= 0.3837) dis= 0.05386 next Energy= -7516.349962 (dE=-0.978E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751625394550E+04 0.20998E-01 -0.64058E+01 4544 0.585E+00 0.175E+00
DAV: 2 -0.751635932422E+04 -0.10538E+00 -0.13573E+00 5168 0.755E-01 0.115E+00
DAV: 3 -0.751634983300E+04 0.94912E-02 -0.34433E-02 5424 0.161E-01 0.662E-01
DAV: 4 -0.751634851866E+04 0.13143E-02 -0.19321E-02 5056 0.126E-01 0.168E-01
DAV: 5 -0.751634864696E+04 -0.12830E-03 -0.40393E-03 5368 0.539E-02 0.930E-02
DAV: 6 -0.751634864984E+04 -0.28764E-05 -0.10253E-03 5304 0.273E-02 0.548E-02
DAV: 7 -0.751634862475E+04 0.25092E-04 -0.19155E-04 5200 0.146E-02 0.379E-02
DAV: 8 -0.751634860323E+04 0.21517E-04 -0.69715E-05 5088 0.957E-03 0.143E-02
DAV: 9 -0.751634860743E+04 -0.41976E-05 -0.33021E-05 4448 0.479E-03 0.703E-03
DAV: 10 -0.751634860828E+04 -0.85164E-06 -0.53045E-06 3312 0.240E-03
85 F= -.75163486E+04 E0= -.75163974E+04 d E =-.977069E+00
curvature: -2.52 expect dE=-0.125E+02 dE for cont linesearch -0.232E-05
trial: gam= 0.96877 g(F)= 0.495E+01 g(S)= 0.000E+00 ort = 0.785E-02 (trialstep = 0.296E+00)
search vector abs. value= 0.678E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751652032790E+04 -0.17172E+00 -0.50386E+02 4544 0.164E+01 0.498E+00
DAV: 2 -0.751735855362E+04 -0.83823E+00 -0.10775E+01 5128 0.213E+00 0.329E+00
DAV: 3 -0.751728065652E+04 0.77897E-01 -0.27955E-01 5440 0.470E-01 0.196E+00
DAV: 4 -0.751727213900E+04 0.85175E-02 -0.24855E-01 5192 0.390E-01 0.711E-01
DAV: 5 -0.751727120383E+04 0.93517E-03 -0.20304E-01 5152 0.239E-01 0.474E-01
DAV: 6 -0.751726713738E+04 0.40665E-02 -0.12147E-02 4968 0.127E-01 0.193E-01
DAV: 7 -0.751726712069E+04 0.16685E-04 -0.52345E-03 5408 0.562E-02 0.105E-01
DAV: 8 -0.751726699163E+04 0.12906E-03 -0.63345E-04 5264 0.286E-02 0.539E-02
DAV: 9 -0.751726693311E+04 0.58521E-04 -0.33782E-04 5336 0.208E-02 0.234E-02
DAV: 10 -0.751726691046E+04 0.22650E-04 -0.11223E-04 5416 0.125E-02 0.170E-02
DAV: 11 -0.751726688548E+04 0.24980E-04 -0.36582E-05 4696 0.106E-02 0.101E-02
DAV: 12 -0.751726685587E+04 0.29612E-04 -0.11198E-05 3984 0.127E-02 0.802E-03
DAV: 13 -0.751726682448E+04 0.31391E-04 -0.34106E-05 4792 0.153E-02 0.633E-03
DAV: 14 -0.751726680089E+04 0.23587E-04 -0.51812E-05 5360 0.162E-02 0.559E-03
DAV: 15 -0.751726678076E+04 0.20133E-04 -0.22394E-05 4376 0.177E-02 0.356E-03
DAV: 16 -0.751726677596E+04 0.47967E-05 -0.86131E-05 5664 0.166E-02
86 F= -.75172668E+04 E0= -.75173100E+04 d E =-.918168E+00
trial-energy change: -0.918168 1 .order -0.906833 -1.467311 -0.346355
step: 0.3806(harm= 0.3872) dis= 0.05342 next Energy= -7517.316677 (dE=-0.968E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751725606414E+04 0.10717E-01 -0.41446E+01 4544 0.471E+00 0.140E+00
DAV: 2 -0.751732388335E+04 -0.67819E-01 -0.87883E-01 5128 0.607E-01 0.947E-01
DAV: 3 -0.751731754263E+04 0.63407E-02 -0.23261E-02 5432 0.136E-01 0.556E-01
DAV: 4 -0.751731686898E+04 0.67365E-03 -0.14680E-02 5088 0.111E-01 0.191E-01
DAV: 5 -0.751731687890E+04 -0.99180E-05 -0.45083E-03 5312 0.662E-02 0.138E-01
DAV: 6 -0.751731654694E+04 0.33195E-03 -0.97711E-04 5120 0.364E-02 0.561E-02
DAV: 7 -0.751731653659E+04 0.10350E-04 -0.39510E-04 5296 0.155E-02 0.299E-02
DAV: 8 -0.751731652062E+04 0.15979E-04 -0.51588E-05 5200 0.863E-03 0.131E-02
DAV: 9 -0.751731651403E+04 0.65888E-05 -0.21572E-05 3848 0.711E-03 0.620E-03
DAV: 10 -0.751731651130E+04 0.27245E-05 -0.17131E-05 3944 0.477E-03
87 F= -.75173165E+04 E0= -.75173584E+04 d E =-.967903E+00
curvature: -2.63 expect dE=-0.141E+02 dE for cont linesearch -0.915E-06
trial: gam= 1.08839 g(F)= 0.535E+01 g(S)= 0.000E+00 ort =-0.485E-02 (trialstep = 0.248E+00)
search vector abs. value= 0.856E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751746380486E+04 -0.14729E+00 -0.45142E+02 4544 0.155E+01 0.473E+00
DAV: 2 -0.751821916922E+04 -0.75536E+00 -0.97202E+00 5136 0.202E+00 0.309E+00
DAV: 3 -0.751815272972E+04 0.66439E-01 -0.26761E-01 5448 0.443E-01 0.186E+00
DAV: 4 -0.751816120028E+04 -0.84706E-02 -0.43205E-01 5328 0.417E-01 0.105E+00
DAV: 5 -0.751814109247E+04 0.20108E-01 -0.28489E-01 5152 0.285E-01 0.402E-01
DAV: 6 -0.751814031000E+04 0.78246E-03 -0.15150E-02 5024 0.114E-01 0.204E-01
DAV: 7 -0.751814010444E+04 0.20556E-03 -0.53662E-03 5264 0.580E-02 0.107E-01
DAV: 8 -0.751814003753E+04 0.66909E-04 -0.67677E-04 5312 0.252E-02 0.537E-02
DAV: 9 -0.751814004686E+04 -0.93229E-05 -0.30082E-04 5216 0.167E-02 0.199E-02
DAV: 10 -0.751814005737E+04 -0.10512E-04 -0.71833E-05 5280 0.766E-03 0.129E-02
DAV: 11 -0.751814006282E+04 -0.54551E-05 -0.21133E-05 3856 0.507E-03
88 F= -.75181401E+04 E0= -.75181824E+04 d E =-.823552E+00
trial-energy change: -0.823552 1 .order -0.828560 -1.323087 -0.334033
step: 0.3348(harm= 0.3312) dis= 0.04450 next Energy= -7518.198667 (dE=-0.882E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751811586909E+04 0.24188E-01 -0.56012E+01 4544 0.547E+00 0.164E+00
DAV: 2 -0.751820756747E+04 -0.91698E-01 -0.11836E+00 5104 0.706E-01 0.108E+00
DAV: 3 -0.751819953309E+04 0.80344E-02 -0.30891E-02 5440 0.156E-01 0.638E-01
DAV: 4 -0.751820096126E+04 -0.14282E-02 -0.56661E-02 5272 0.146E-01 0.388E-01
DAV: 5 -0.751819830202E+04 0.26592E-02 -0.44868E-02 5128 0.102E-01 0.143E-01
DAV: 6 -0.751819822057E+04 0.81452E-04 -0.17910E-03 4928 0.391E-02 0.707E-02
DAV: 7 -0.751819819249E+04 0.28082E-04 -0.63987E-04 5336 0.199E-02 0.370E-02
DAV: 8 -0.751819818340E+04 0.90918E-05 -0.78259E-05 5312 0.872E-03 0.170E-02
DAV: 9 -0.751819818546E+04 -0.20577E-05 -0.30697E-05 4192 0.559E-03 0.670E-03
DAV: 10 -0.751819818684E+04 -0.13825E-05 -0.76056E-06 3344 0.278E-03
89 F= -.75181982E+04 E0= -.75182408E+04 d E =-.881676E+00
curvature: -2.65 expect dE=-0.118E+02 dE for cont linesearch -0.317E-05
trial: gam= 0.84144 g(F)= 0.448E+01 g(S)= 0.000E+00 ort =-0.101E-01 (trialstep = 0.265E+00)
search vector abs. value= 0.651E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751837476014E+04 -0.17657E+00 -0.39887E+02 4544 0.146E+01 0.442E+00
DAV: 2 -0.751904070254E+04 -0.66594E+00 -0.85424E+00 5184 0.190E+00 0.287E+00
DAV: 3 -0.751898384935E+04 0.56853E-01 -0.24476E-01 5416 0.424E-01 0.172E+00
DAV: 4 -0.751899817911E+04 -0.14330E-01 -0.51685E-01 5440 0.420E-01 0.115E+00
DAV: 5 -0.751897214945E+04 0.26030E-01 -0.28850E-01 5288 0.289E-01 0.365E-01
DAV: 6 -0.751897208741E+04 0.62043E-04 -0.16088E-02 5208 0.116E-01 0.212E-01
DAV: 7 -0.751897175629E+04 0.33112E-03 -0.53019E-03 5232 0.618E-02 0.114E-01
DAV: 8 -0.751897162381E+04 0.13247E-03 -0.94831E-04 5280 0.294E-02 0.615E-02
DAV: 9 -0.751897157040E+04 0.53408E-04 -0.31600E-04 5288 0.216E-02 0.224E-02
DAV: 10 -0.751897156001E+04 0.10397E-04 -0.14667E-04 5488 0.144E-02 0.154E-02
DAV: 11 -0.751897155071E+04 0.92947E-05 -0.53224E-05 5136 0.892E-03
90 F= -.75189716E+04 E0= -.75190186E+04 d E =-.773364E+00
trial-energy change: -0.773364 1 .order -0.774962 -1.183685 -0.366240
step: 0.3837(harm= 0.3837) dis= 0.04627 next Energy= -7519.055193 (dE=-0.857E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751893597841E+04 0.35582E-01 -0.80093E+01 4544 0.655E+00 0.196E+00
DAV: 2 -0.751906712021E+04 -0.13114E+00 -0.16922E+00 5168 0.848E-01 0.128E+00
DAV: 3 -0.751905594262E+04 0.11178E-01 -0.44693E-02 5424 0.190E-01 0.761E-01
DAV: 4 -0.751906013534E+04 -0.41927E-02 -0.12094E-01 5424 0.192E-01 0.580E-01
DAV: 5 -0.751905363659E+04 0.64988E-02 -0.87551E-02 5224 0.137E-01 0.161E-01
DAV: 6 -0.751905379471E+04 -0.15813E-03 -0.33809E-03 5096 0.499E-02 0.923E-02
DAV: 7 -0.751905371468E+04 0.80030E-04 -0.96956E-04 5352 0.269E-02 0.498E-02
DAV: 8 -0.751905368234E+04 0.32343E-04 -0.16608E-04 5296 0.139E-02 0.273E-02
DAV: 9 -0.751905366112E+04 0.21219E-04 -0.64116E-05 5280 0.118E-02 0.107E-02
DAV: 10 -0.751905365096E+04 0.10157E-04 -0.36122E-05 4936 0.919E-03 0.811E-03
DAV: 11 -0.751905364337E+04 0.75880E-05 -0.22371E-05 3992 0.712E-03
91 F= -.75190536E+04 E0= -.75191042E+04 d E =-.855457E+00
curvature: -2.79 expect dE=-0.118E+02 dE for cont linesearch -0.130E-05
trial: gam= 0.94305 g(F)= 0.422E+01 g(S)= 0.000E+00 ort = 0.550E-02 (trialstep = 0.289E+00)
search vector abs. value= 0.621E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751914457936E+04 -0.90928E-01 -0.44570E+02 4544 0.154E+01 0.468E+00
DAV: 2 -0.751988232562E+04 -0.73775E+00 -0.95095E+00 5168 0.200E+00 0.309E+00
DAV: 3 -0.751981558892E+04 0.66737E-01 -0.25030E-01 5440 0.444E-01 0.185E+00
DAV: 4 -0.751982082994E+04 -0.52410E-02 -0.39694E-01 5288 0.408E-01 0.102E+00
DAV: 5 -0.751980542886E+04 0.15401E-01 -0.33728E-01 5272 0.277E-01 0.441E-01
DAV: 6 -0.751980332883E+04 0.21000E-02 -0.14926E-02 4952 0.117E-01 0.210E-01
DAV: 7 -0.751980312638E+04 0.20245E-03 -0.57992E-03 5320 0.595E-02 0.108E-01
DAV: 8 -0.751980303713E+04 0.89246E-04 -0.69937E-04 5376 0.254E-02 0.547E-02
DAV: 9 -0.751980301495E+04 0.22185E-04 -0.29120E-04 5144 0.170E-02 0.223E-02
DAV: 10 -0.751980301026E+04 0.46894E-05 -0.79977E-05 5328 0.862E-03
92 F= -.75198030E+04 E0= -.75198528E+04 d E =-.749367E+00
trial-energy change: -0.749367 1 .order -0.742414 -1.218603 -0.266226
step: 0.3652(harm= 0.3695) dis= 0.05246 next Energy= -7519.838396 (dE=-0.785E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751979239670E+04 0.10618E-01 -0.31299E+01 4544 0.410E+00 0.122E+00
DAV: 2 -0.751984344093E+04 -0.51044E-01 -0.66399E-01 5160 0.529E-01 0.822E-01
DAV: 3 -0.751983879158E+04 0.46493E-02 -0.17428E-02 5424 0.118E-01 0.488E-01
DAV: 4 -0.751983914396E+04 -0.35238E-03 -0.14048E-02 5136 0.108E-01 0.260E-01
DAV: 5 -0.751983817943E+04 0.96453E-03 -0.76390E-03 5080 0.720E-02 0.121E-01
DAV: 6 -0.751983802719E+04 0.15224E-03 -0.99488E-04 4952 0.315E-02 0.530E-02
DAV: 7 -0.751983801525E+04 0.11940E-04 -0.39915E-04 5384 0.153E-02 0.279E-02
DAV: 8 -0.751983800485E+04 0.10398E-04 -0.39637E-05 4584 0.716E-03 0.130E-02
DAV: 9 -0.751983800148E+04 0.33746E-05 -0.17951E-05 3624 0.582E-03 0.572E-03
DAV: 10 -0.751983800061E+04 0.86188E-06 -0.11111E-05 3560 0.359E-03
93 F= -.75198380E+04 E0= -.75198870E+04 d E =-.784357E+00
curvature: -2.71 expect dE=-0.107E+02 dE for cont linesearch -0.208E-05
trial: gam= 0.95283 g(F)= 0.395E+01 g(S)= 0.000E+00 ort =-0.690E-02 (trialstep = 0.304E+00)
search vector abs. value= 0.603E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751976327289E+04 0.74729E-01 -0.48934E+02 4544 0.162E+01 0.493E+00
DAV: 2 -0.752059693989E+04 -0.83367E+00 -0.10676E+01 5136 0.211E+00 0.321E+00
DAV: 3 -0.752052333662E+04 0.73603E-01 -0.27095E-01 5424 0.450E-01 0.191E+00
DAV: 4 -0.752051137413E+04 0.11962E-01 -0.16001E-01 5160 0.357E-01 0.516E-01
DAV: 5 -0.752051230930E+04 -0.93517E-03 -0.31675E-02 5256 0.158E-01 0.280E-01
DAV: 6 -0.752051257259E+04 -0.26330E-03 -0.94486E-03 5232 0.885E-02 0.206E-01
DAV: 7 -0.752051197495E+04 0.59764E-03 -0.29037E-03 5104 0.502E-02 0.104E-01
DAV: 8 -0.752051187674E+04 0.98209E-04 -0.66289E-04 5208 0.245E-02 0.451E-02
DAV: 9 -0.752051189186E+04 -0.15116E-04 -0.27242E-04 5272 0.149E-02 0.204E-02
DAV: 10 -0.752051189737E+04 -0.55128E-05 -0.54214E-05 5224 0.633E-03
94 F= -.75205119E+04 E0= -.75205598E+04 d E =-.673897E+00
trial-energy change: -0.673897 1 .order -0.678632 -1.198327 -0.158937
step: 0.3521(harm= 0.3505) dis= 0.04615 next Energy= -7520.524428 (dE=-0.686E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752050621112E+04 0.56807E-02 -0.12213E+01 4544 0.256E+00 0.764E-01
DAV: 2 -0.752052626974E+04 -0.20059E-01 -0.25951E-01 5128 0.330E-01 0.504E-01
DAV: 3 -0.752052451346E+04 0.17563E-02 -0.66507E-03 5408 0.715E-02 0.293E-01
DAV: 4 -0.752052427086E+04 0.24260E-03 -0.39623E-03 4992 0.564E-02 0.775E-02
DAV: 5 -0.752052428802E+04 -0.17160E-04 -0.78693E-04 5376 0.245E-02 0.418E-02
DAV: 6 -0.752052428694E+04 0.10846E-05 -0.22067E-04 5264 0.118E-02 0.206E-02
DAV: 7 -0.752052428357E+04 0.33614E-05 -0.23380E-05 3768 0.479E-03 0.109E-02
DAV: 8 -0.752052428470E+04 -0.11261E-05 -0.13004E-05 3440 0.366E-03 0.445E-03
DAV: 9 -0.752052428562E+04 -0.92399E-06 -0.42209E-06 3320 0.181E-03 0.331E-03
DAV: 10 -0.752052428593E+04 -0.30626E-06 -0.11086E-06 2968 0.102E-03
95 F= -.75205243E+04 E0= -.75205721E+04 d E =-.686285E+00
curvature: -2.68 expect dE=-0.966E+01 dE for cont linesearch -0.929E-06
trial: gam= 0.91817 g(F)= 0.360E+01 g(S)= 0.000E+00 ort =-0.457E-02 (trialstep = 0.314E+00)
search vector abs. value= 0.544E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752049728198E+04 0.27004E-01 -0.47555E+02 4544 0.160E+01 0.481E+00
DAV: 2 -0.752129969657E+04 -0.80241E+00 -0.10219E+01 5128 0.207E+00 0.311E+00
DAV: 3 -0.752123088580E+04 0.68811E-01 -0.25432E-01 5416 0.431E-01 0.182E+00
DAV: 4 -0.752122041606E+04 0.10470E-01 -0.13930E-01 5200 0.343E-01 0.472E-01
DAV: 5 -0.752122160554E+04 -0.11895E-02 -0.29757E-02 5216 0.149E-01 0.275E-01
DAV: 6 -0.752122185980E+04 -0.25425E-03 -0.83285E-03 5400 0.843E-02 0.206E-01
DAV: 7 -0.752122114884E+04 0.71096E-03 -0.21305E-03 5176 0.481E-02 0.958E-02
DAV: 8 -0.752122107591E+04 0.72927E-04 -0.66319E-04 5176 0.232E-02 0.408E-02
DAV: 9 -0.752122109177E+04 -0.15858E-04 -0.24182E-04 5264 0.137E-02 0.193E-02
DAV: 10 -0.752122109554E+04 -0.37704E-05 -0.41317E-05 4736 0.588E-03
96 F= -.75212211E+04 E0= -.75212690E+04 d E =-.696810E+00
trial-energy change: -0.696810 1 .order -0.697241 -1.129137 -0.265345
step: 0.4100(harm= 0.4100) dis= 0.05437 next Energy= -7521.262282 (dE=-0.738E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752119491951E+04 0.26172E-01 -0.44906E+01 4544 0.491E+00 0.146E+00
DAV: 2 -0.752126860950E+04 -0.73690E-01 -0.94774E-01 5128 0.631E-01 0.950E-01
DAV: 3 -0.752126236872E+04 0.62408E-02 -0.23740E-02 5432 0.132E-01 0.546E-01
DAV: 4 -0.752126164317E+04 0.72555E-03 -0.12820E-02 5064 0.105E-01 0.143E-01
DAV: 5 -0.752126179714E+04 -0.15397E-03 -0.29432E-03 5312 0.490E-02 0.103E-01
DAV: 6 -0.752126172170E+04 0.75438E-04 -0.82195E-04 5200 0.282E-02 0.638E-02
DAV: 7 -0.752126167116E+04 0.50542E-04 -0.23233E-04 5104 0.144E-02 0.287E-02
DAV: 8 -0.752126166769E+04 0.34675E-05 -0.73715E-05 5232 0.727E-03 0.125E-02
DAV: 9 -0.752126166943E+04 -0.17356E-05 -0.19219E-05 3632 0.430E-03 0.552E-03
DAV: 10 -0.752126167075E+04 -0.13278E-05 -0.47677E-06 3328 0.205E-03
97 F= -.75212617E+04 E0= -.75213095E+04 d E =-.737385E+00
curvature: -3.10 expect dE=-0.113E+02 dE for cont linesearch -0.122E-06
trial: gam= 1.02250 g(F)= 0.365E+01 g(S)= 0.000E+00 ort =-0.146E-02 (trialstep = 0.299E+00)
search vector abs. value= 0.606E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752124526247E+04 0.16407E-01 -0.47314E+02 4544 0.159E+01 0.480E+00
DAV: 2 -0.752203033174E+04 -0.78507E+00 -0.10055E+01 5112 0.205E+00 0.316E+00
DAV: 3 -0.752195944805E+04 0.70884E-01 -0.24711E-01 5448 0.440E-01 0.187E+00
DAV: 4 -0.752194873516E+04 0.10713E-01 -0.15854E-01 5112 0.353E-01 0.484E-01
DAV: 5 -0.752194945868E+04 -0.72351E-03 -0.30543E-02 5344 0.154E-01 0.265E-01
DAV: 6 -0.752194962214E+04 -0.16346E-03 -0.83478E-03 5264 0.791E-02 0.172E-01
DAV: 7 -0.752194929274E+04 0.32939E-03 -0.17373E-03 5168 0.431E-02 0.107E-01
DAV: 8 -0.752194912856E+04 0.16418E-03 -0.55852E-04 5056 0.251E-02 0.445E-02
DAV: 9 -0.752194912790E+04 0.66427E-06 -0.27631E-04 5328 0.151E-02 0.201E-02
DAV: 10 -0.752194912367E+04 0.42317E-05 -0.53735E-05 5216 0.712E-03
98 F= -.75219491E+04 E0= -.75219950E+04 d E =-.687453E+00
trial-energy change: -0.687453 1 .order -0.683398 -1.092398 -0.274399
step: 0.3958(harm= 0.3996) dis= 0.05891 next Energy= -7521.993542 (dE=-0.732E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752192099558E+04 0.28132E-01 -0.49333E+01 4544 0.514E+00 0.153E+00
DAV: 2 -0.752200113751E+04 -0.80142E-01 -0.10356E+00 5088 0.658E-01 0.102E+00
DAV: 3 -0.752199398322E+04 0.71543E-02 -0.25910E-02 5424 0.143E-01 0.595E-01
DAV: 4 -0.752199310568E+04 0.87754E-03 -0.16544E-02 5040 0.115E-01 0.159E-01
DAV: 5 -0.752199320530E+04 -0.99617E-04 -0.34177E-03 5416 0.543E-02 0.106E-01
DAV: 6 -0.752199316784E+04 0.37460E-04 -0.98198E-04 5200 0.311E-02 0.734E-02
DAV: 7 -0.752199308496E+04 0.82882E-04 -0.26799E-04 5072 0.165E-02 0.318E-02
DAV: 8 -0.752199307369E+04 0.11266E-04 -0.85522E-05 5312 0.887E-03 0.145E-02
DAV: 9 -0.752199306939E+04 0.43074E-05 -0.25315E-05 3944 0.632E-03 0.676E-03
DAV: 10 -0.752199306728E+04 0.21040E-05 -0.11086E-05 3456 0.417E-03
99 F= -.75219931E+04 E0= -.75220376E+04 d E =-.731397E+00
curvature: -3.31 expect dE=-0.127E+02 dE for cont linesearch -0.350E-05
trial: gam= 1.06472 g(F)= 0.384E+01 g(S)= 0.000E+00 ort =-0.800E-02 (trialstep = 0.266E+00)
search vector abs. value= 0.725E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752199238039E+04 0.68900E-03 -0.44760E+02 4544 0.155E+01 0.466E+00
DAV: 2 -0.752273353373E+04 -0.74115E+00 -0.95273E+00 5104 0.199E+00 0.306E+00
DAV: 3 -0.752266906770E+04 0.64466E-01 -0.23357E-01 5416 0.424E-01 0.182E+00
DAV: 4 -0.752266440994E+04 0.46578E-02 -0.16375E-01 5224 0.362E-01 0.634E-01
DAV: 5 -0.752266252349E+04 0.18864E-02 -0.76961E-02 5168 0.209E-01 0.431E-01
DAV: 6 -0.752266021177E+04 0.23117E-02 -0.26974E-02 4992 0.111E-01 0.190E-01
DAV: 7 -0.752266006512E+04 0.14665E-03 -0.37646E-03 5184 0.495E-02 0.942E-02
DAV: 8 -0.752266001201E+04 0.53110E-04 -0.65181E-04 5232 0.231E-02 0.395E-02
DAV: 9 -0.752266002643E+04 -0.14420E-04 -0.23266E-04 5272 0.131E-02 0.187E-02
DAV: 10 -0.752266002855E+04 -0.21206E-05 -0.33619E-05 4360 0.554E-03
100 F= -.75226600E+04 E0= -.75227033E+04 d E =-.666961E+00
trial-energy change: -0.666961 1 .order -0.669206 -1.020443 -0.317969
step: 0.3901(harm= 0.3867) dis= 0.05885 next Energy= -7522.733845 (dE=-0.741E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752259129179E+04 0.68735E-01 -0.97122E+01 4544 0.720E+00 0.214E+00
DAV: 2 -0.752274851370E+04 -0.15722E+00 -0.20308E+00 5104 0.921E-01 0.142E+00
DAV: 3 -0.752273475036E+04 0.13763E-01 -0.49773E-02 5424 0.199E-01 0.831E-01
DAV: 4 -0.752273466988E+04 0.80483E-04 -0.32080E-02 5208 0.173E-01 0.334E-01
DAV: 5 -0.752273365556E+04 0.10143E-02 -0.10257E-02 5136 0.105E-01 0.207E-01
DAV: 6 -0.752273311232E+04 0.54324E-03 -0.27696E-03 4912 0.519E-02 0.856E-02
DAV: 7 -0.752273309779E+04 0.14533E-04 -0.90023E-04 5312 0.229E-02 0.449E-02
DAV: 8 -0.752273308013E+04 0.17654E-04 -0.12689E-04 5312 0.107E-02 0.188E-02
DAV: 9 -0.752273307921E+04 0.92000E-06 -0.46699E-05 4952 0.758E-03 0.903E-03
DAV: 10 -0.752273307744E+04 0.17672E-05 -0.14943E-05 3496 0.468E-03
101 F= -.75227331E+04 E0= -.75227748E+04 d E =-.740010E+00
curvature: -3.65 expect dE=-0.137E+02 dE for cont linesearch -0.559E-05
trial: gam= 0.98195 g(F)= 0.376E+01 g(S)= 0.000E+00 ort =-0.105E-01 (trialstep = 0.286E+00)
search vector abs. value= 0.736E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752262227797E+04 0.11080E+00 -0.52938E+02 4544 0.168E+01 0.508E+00
DAV: 2 -0.752350112294E+04 -0.87884E+00 -0.11222E+01 5080 0.217E+00 0.327E+00
DAV: 3 -0.752342750430E+04 0.73619E-01 -0.27713E-01 5416 0.455E-01 0.193E+00
DAV: 4 -0.752342286778E+04 0.46365E-02 -0.17619E-01 5256 0.391E-01 0.676E-01
DAV: 5 -0.752341906397E+04 0.38038E-02 -0.67124E-02 5104 0.226E-01 0.410E-01
DAV: 6 -0.752341722608E+04 0.18379E-02 -0.19332E-02 5048 0.112E-01 0.195E-01
DAV: 7 -0.752341662057E+04 0.60552E-03 -0.39663E-03 5456 0.603E-02 0.107E-01
DAV: 8 -0.752341581865E+04 0.80192E-03 -0.76189E-04 6056 0.539E-02 0.712E-02
DAV: 9 -0.752341515482E+04 0.66382E-03 -0.99398E-04 5728 0.469E-02 0.645E-02
DAV: 10 -0.752341494604E+04 0.20879E-03 -0.80342E-04 5224 0.248E-02 0.670E-02
DAV: 11 -0.752341500571E+04 -0.59672E-04 -0.61737E-05 4664 0.532E-03 0.693E-02
DAV: 12 -0.752341551196E+04 -0.50625E-03 -0.34536E-05 4584 0.262E-02 0.713E-02
DAV: 13 -0.752341739853E+04 -0.18866E-02 -0.37958E-03 7544 0.217E-01 0.134E-01
DAV: 14 -0.752341787369E+04 -0.47516E-03 -0.58447E-03 5088 0.363E-02 0.726E-02
DAV: 15 -0.752341811082E+04 -0.23714E-03 -0.45011E-04 6136 0.589E-02 0.763E-02
DAV: 16 -0.752341845448E+04 -0.34366E-03 -0.95007E-04 6984 0.566E-02 0.846E-02
DAV: 17 -0.752341686967E+04 0.15848E-02 -0.48810E-03 6328 0.206E-01 0.675E-02
DAV: 18 -0.752341707390E+04 -0.20423E-03 -0.26072E-03 5160 0.252E-02 0.701E-02
DAV: 19 -0.752341699194E+04 0.81960E-04 -0.13933E-04 6008 0.124E-02 0.645E-02
DAV: 20 -0.752341678961E+04 0.20233E-03 -0.13564E-05 4176 0.196E-02 0.715E-02
DAV: 21 -0.752341634724E+04 0.44237E-03 -0.13635E-04 6240 0.378E-02 0.835E-02
DAV: 22 -0.752341630957E+04 0.37668E-04 -0.32299E-04 5088 0.106E-02 0.776E-02
DAV: 23 -0.752341630427E+04 0.53053E-05 -0.12633E-05 3560 0.249E-03
102 F= -.75234163E+04 E0= -.75234498E+04 d E =-.683227E+00
trial-energy change: -0.683227 1 .order -0.684547 -1.074360 -0.294735
step: 0.3947(harm= 0.3947) dis= 0.06398 next Energy= -7523.473337 (dE=-0.740E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752336101784E+04 0.55292E-01 -0.75719E+01 4544 0.636E+00 0.189E+00
DAV: 2 -0.752348257176E+04 -0.12155E+00 -0.15731E+00 5064 0.814E-01 0.123E+00
DAV: 3 -0.752347112370E+04 0.11448E-01 -0.38909E-02 5416 0.185E-01 0.712E-01
DAV: 4 -0.752346774956E+04 0.33741E-02 -0.21165E-02 5400 0.191E-01 0.232E-01
DAV: 5 -0.752346701331E+04 0.73625E-03 -0.12068E-02 5392 0.114E-01 0.168E-01
DAV: 6 -0.752346595997E+04 0.10533E-02 -0.35046E-03 5248 0.667E-02 0.996E-02
DAV: 7 -0.752346493371E+04 0.10263E-02 -0.74103E-04 5920 0.541E-02 0.651E-02
DAV: 8 -0.752346342398E+04 0.15097E-02 -0.59533E-04 7824 0.909E-02 0.393E-02
DAV: 9 -0.752346232806E+04 0.10959E-02 -0.15740E-03 6544 0.987E-02 0.365E-02
DAV: 10 -0.752346228165E+04 0.46412E-04 -0.31398E-03 5120 0.516E-02 0.450E-02
DAV: 11 -0.752346227667E+04 0.49785E-05 -0.67357E-04 5232 0.188E-02 0.457E-02
DAV: 12 -0.752346219408E+04 0.82588E-04 -0.12418E-05 3744 0.931E-03 0.403E-02
DAV: 13 -0.752346171100E+04 0.48308E-03 -0.25507E-04 5840 0.535E-02 0.433E-02
DAV: 14 -0.752346155572E+04 0.15528E-03 -0.46666E-04 5920 0.267E-02 0.457E-02
DAV: 15 -0.752346149099E+04 0.64734E-04 -0.33459E-04 5280 0.179E-02 0.311E-02
DAV: 16 -0.752346139367E+04 0.97318E-04 -0.78416E-06 4088 0.154E-02 0.274E-02
DAV: 17 -0.752346086112E+04 0.53255E-03 -0.57313E-04 7296 0.897E-02 0.463E-02
DAV: 18 -0.752346099759E+04 -0.13647E-03 -0.13199E-03 5080 0.172E-02 0.659E-02
DAV: 19 -0.752346097989E+04 0.17693E-04 -0.27054E-05 4648 0.451E-03 0.574E-02
DAV: 20 -0.752346087945E+04 0.10044E-03 -0.88689E-05 5240 0.104E-02 0.326E-02
DAV: 21 -0.752346094369E+04 -0.64245E-04 -0.73076E-04 5280 0.244E-02 0.671E-02
DAV: 22 -0.752346093090E+04 0.12789E-04 -0.18615E-04 5304 0.116E-02 0.813E-02
DAV: 23 -0.752346089848E+04 0.32422E-04 -0.30414E-05 4752 0.525E-03 0.768E-02
DAV: 24 -0.752346090973E+04 -0.11243E-04 -0.40863E-06 3024 0.325E-03 0.817E-02
DAV: 25 -0.752346082317E+04 0.86559E-04 -0.11815E-04 5912 0.324E-02 0.113E-01
DAV: 26 -0.752346082918E+04 -0.60172E-05 -0.14790E-04 5040 0.622E-03 0.115E-01
DAV: 27 -0.752346078059E+04 0.48593E-04 -0.77564E-06 3552 0.359E-03 0.109E-01
DAV: 28 -0.752346061570E+04 0.16489E-03 -0.26010E-05 4640 0.156E-02 0.963E-02
DAV: 29 -0.752346003887E+04 0.57683E-03 -0.43869E-04 7424 0.710E-02 0.790E-02
DAV: 30 -0.752346010955E+04 -0.70678E-04 -0.99637E-04 5096 0.184E-02 0.608E-02
DAV: 31 -0.752346012268E+04 -0.13137E-04 -0.46922E-05 5128 0.479E-03 0.600E-02
DAV: 32 -0.752346008800E+04 0.34684E-04 -0.43624E-06 3632 0.817E-03 0.626E-02
DAV: 33 -0.752345989426E+04 0.19374E-03 -0.12071E-04 6096 0.367E-02 0.565E-02
DAV: 34 -0.752345991479E+04 -0.20524E-04 -0.23638E-04 5000 0.875E-03 0.368E-02
DAV: 35 -0.752345988107E+04 0.33715E-04 -0.18092E-05 3952 0.117E-02 0.389E-02
DAV: 36 -0.752345992431E+04 -0.43237E-04 -0.92168E-06 3656 0.144E-02 0.343E-02
DAV: 37 -0.752345983097E+04 0.93341E-04 -0.32019E-05 4832 0.329E-02 0.387E-02
DAV: 38 -0.752345985001E+04 -0.19043E-04 -0.93475E-05 4840 0.617E-03 0.329E-02
DAV: 39 -0.752345985291E+04 -0.29043E-05 -0.88231E-06 3248 0.227E-03
103 F= -.75234599E+04 E0= -.75234696E+04 d E =-.726775E+00
curvature: -3.87 expect dE=-0.136E+02 dE for cont linesearch -0.518E-06
trial: gam= 0.93438 g(F)= 0.352E+01 g(S)= 0.000E+00 ort =-0.314E-02 (trialstep = 0.308E+00)
search vector abs. value= 0.678E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752330427702E+04 0.15557E+00 -0.55517E+02 4544 0.172E+01 0.521E+00
DAV: 2 -0.752421651322E+04 -0.91224E+00 -0.11698E+01 5040 0.221E+00 0.339E+00
DAV: 3 -0.752413696227E+04 0.79551E-01 -0.28662E-01 5424 0.467E-01 0.200E+00
DAV: 4 -0.752412553844E+04 0.11424E-01 -0.17876E-01 5200 0.376E-01 0.516E-01
DAV: 5 -0.752412591887E+04 -0.38043E-03 -0.34259E-02 5280 0.166E-01 0.278E-01
DAV: 6 -0.752412577963E+04 0.13925E-03 -0.10442E-02 5280 0.835E-02 0.134E-01
DAV: 7 -0.752412551265E+04 0.26698E-03 -0.11578E-03 5440 0.370E-02 0.767E-02
DAV: 8 -0.752412532009E+04 0.19255E-03 -0.51827E-04 5624 0.321E-02 0.394E-02
DAV: 9 -0.752412518085E+04 0.13924E-03 -0.27720E-04 5848 0.237E-02 0.307E-02
DAV: 10 -0.752412504695E+04 0.13391E-03 -0.15115E-04 5712 0.208E-02 0.252E-02
DAV: 11 -0.752412491260E+04 0.13435E-03 -0.66240E-05 5688 0.196E-02 0.241E-02
DAV: 12 -0.752412466756E+04 0.24504E-03 -0.10222E-04 5912 0.326E-02 0.218E-02
DAV: 13 -0.752412443966E+04 0.22790E-03 -0.35018E-04 6536 0.369E-02 0.185E-02
DAV: 14 -0.752412433330E+04 0.10636E-03 -0.39836E-04 5952 0.321E-02 0.205E-02
DAV: 15 -0.752412435881E+04 -0.25513E-04 -0.35078E-04 5048 0.157E-02 0.201E-02
DAV: 16 -0.752412434354E+04 0.15270E-04 -0.33721E-05 4528 0.570E-03 0.169E-02
DAV: 17 -0.752412429897E+04 0.44569E-04 -0.56761E-06 3744 0.108E-02 0.139E-02
DAV: 18 -0.752412423539E+04 0.63586E-04 -0.55589E-05 5920 0.237E-02 0.193E-02
DAV: 19 -0.752412418853E+04 0.46862E-04 -0.12408E-04 5080 0.148E-02 0.173E-02
DAV: 20 -0.752412420963E+04 -0.21104E-04 -0.68276E-05 4856 0.659E-03 0.173E-02
DAV: 21 -0.752412416118E+04 0.48453E-04 -0.11750E-05 3712 0.127E-02 0.139E-02
DAV: 22 -0.752412406846E+04 0.92715E-04 -0.73511E-05 5848 0.278E-02 0.160E-02
DAV: 23 -0.752412399491E+04 0.73554E-04 -0.18137E-04 6752 0.292E-02 0.207E-02
DAV: 24 -0.752412394358E+04 0.51330E-04 -0.27033E-04 5664 0.250E-02 0.141E-02
DAV: 25 -0.752412391299E+04 0.30586E-04 -0.15571E-04 6016 0.245E-02 0.154E-02
DAV: 26 -0.752412389656E+04 0.16429E-04 -0.14271E-04 6016 0.287E-02 0.157E-02
DAV: 27 -0.752412391940E+04 -0.22835E-04 -0.24086E-04 5136 0.195E-02 0.231E-02
DAV: 28 -0.752412391493E+04 0.44675E-05 -0.31690E-05 3864 0.186E-02
104 F= -.75241239E+04 E0= -.75241435E+04 d E =-.664062E+00
trial-energy change: -0.664062 1 .order -0.659586 -1.083246 -0.235925
step: 0.3906(harm= 0.3939) dis= 0.06357 next Energy= -7524.155577 (dE=-0.696E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752409849508E+04 0.25424E-01 -0.39825E+01 4544 0.461E+00 0.137E+00
DAV: 2 -0.752416198582E+04 -0.63491E-01 -0.82305E-01 5008 0.587E-01 0.905E-01
DAV: 3 -0.752415649648E+04 0.54893E-02 -0.20434E-02 5408 0.125E-01 0.523E-01
DAV: 4 -0.752415595140E+04 0.54508E-03 -0.12558E-02 5104 0.993E-02 0.135E-01
DAV: 5 -0.752415597075E+04 -0.19355E-04 -0.24404E-03 5360 0.447E-02 0.773E-02
DAV: 6 -0.752415596248E+04 0.82703E-05 -0.65967E-04 5216 0.232E-02 0.445E-02
DAV: 7 -0.752415594023E+04 0.22255E-04 -0.12570E-04 5048 0.111E-02 0.251E-02
DAV: 8 -0.752415593312E+04 0.71039E-05 -0.42824E-05 5032 0.641E-03 0.887E-03
DAV: 9 -0.752415593410E+04 -0.97399E-06 -0.13105E-05 3400 0.314E-03 0.442E-03
DAV: 10 -0.752415593410E+04 -0.12806E-08 -0.23739E-06 3024 0.159E-03
105 F= -.75241559E+04 E0= -.75241760E+04 d E =-.696081E+00
curvature: -3.79 expect dE=-0.133E+02 dE for cont linesearch -0.248E-05
trial: gam= 0.99337 g(F)= 0.351E+01 g(S)= 0.000E+00 ort = 0.666E-02 (trialstep = 0.312E+00)
search vector abs. value= 0.704E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752392840276E+04 0.22753E+00 -0.59272E+02 4544 0.178E+01 0.538E+00
DAV: 2 -0.752490355363E+04 -0.97515E+00 -0.12505E+01 5072 0.228E+00 0.350E+00
DAV: 3 -0.752481796666E+04 0.85587E-01 -0.30100E-01 5416 0.483E-01 0.209E+00
DAV: 4 -0.752480591508E+04 0.12052E-01 -0.19512E-01 5192 0.389E-01 0.539E-01
DAV: 5 -0.752480638543E+04 -0.47035E-03 -0.35701E-02 5200 0.169E-01 0.284E-01
DAV: 6 -0.752480642401E+04 -0.38584E-04 -0.11207E-02 5224 0.814E-02 0.133E-01
DAV: 7 -0.752480623767E+04 0.18634E-03 -0.10078E-03 5392 0.322E-02 0.619E-02
DAV: 8 -0.752480628079E+04 -0.43112E-04 -0.49597E-04 5280 0.201E-02 0.360E-02
DAV: 9 -0.752480626951E+04 0.11272E-04 -0.83691E-05 5184 0.907E-03 0.207E-02
DAV: 10 -0.752480627049E+04 -0.97189E-06 -0.53758E-05 4880 0.678E-03
106 F= -.75248063E+04 E0= -.75248257E+04 d E =-.650336E+00
trial-energy change: -0.650336 1 .order -0.653677 -1.098302 -0.209051
step: 0.3881(harm= 0.3859) dis= 0.06212 next Energy= -7524.831503 (dE=-0.676E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752478165525E+04 0.24614E-01 -0.34702E+01 4544 0.430E+00 0.127E+00
DAV: 2 -0.752483680971E+04 -0.55154E-01 -0.71293E-01 5024 0.546E-01 0.842E-01
DAV: 3 -0.752483199638E+04 0.48133E-02 -0.17370E-02 5408 0.117E-01 0.489E-01
DAV: 4 -0.752483150044E+04 0.49594E-03 -0.11154E-02 5016 0.929E-02 0.125E-01
DAV: 5 -0.752483151427E+04 -0.13830E-04 -0.20666E-03 5384 0.408E-02 0.678E-02
DAV: 6 -0.752483151576E+04 -0.14892E-05 -0.60085E-04 5264 0.196E-02 0.343E-02
DAV: 7 -0.752483150823E+04 0.75266E-05 -0.68989E-05 5232 0.863E-03 0.217E-02
DAV: 8 -0.752483150409E+04 0.41477E-05 -0.30377E-05 3976 0.612E-03 0.888E-03
DAV: 9 -0.752483150600E+04 -0.19123E-05 -0.10754E-05 3344 0.274E-03 0.464E-03
DAV: 10 -0.752483150674E+04 -0.73842E-06 -0.26208E-06 3288 0.168E-03
107 F= -.75248315E+04 E0= -.75248508E+04 d E =-.675573E+00
curvature: -3.86 expect dE=-0.131E+02 dE for cont linesearch -0.248E-08
trial: gam= 0.96846 g(F)= 0.338E+01 g(S)= 0.000E+00 ort =-0.213E-03 (trialstep = 0.328E+00)
search vector abs. value= 0.694E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752452074133E+04 0.31076E+00 -0.64973E+02 4544 0.186E+01 0.562E+00
DAV: 2 -0.752558771541E+04 -0.10670E+01 -0.13620E+01 5080 0.239E+00 0.361E+00
DAV: 3 -0.752549680831E+04 0.90907E-01 -0.33080E-01 5424 0.503E-01 0.212E+00
DAV: 4 -0.752548406706E+04 0.12741E-01 -0.19233E-01 5208 0.403E-01 0.541E-01
DAV: 5 -0.752548504837E+04 -0.98130E-03 -0.40598E-02 5216 0.179E-01 0.312E-01
DAV: 6 -0.752548472010E+04 0.32827E-03 -0.10920E-02 5248 0.941E-02 0.170E-01
DAV: 7 -0.752548433051E+04 0.38959E-03 -0.17925E-03 5208 0.451E-02 0.991E-02
DAV: 8 -0.752548410236E+04 0.22814E-03 -0.66983E-04 5448 0.318E-02 0.361E-02
DAV: 9 -0.752548403616E+04 0.66200E-04 -0.27935E-04 5792 0.226E-02 0.232E-02
DAV: 10 -0.752548399733E+04 0.38832E-04 -0.16651E-04 5432 0.159E-02 0.162E-02
DAV: 11 -0.752548395488E+04 0.42451E-04 -0.11822E-05 4008 0.128E-02 0.103E-02
DAV: 12 -0.752548389988E+04 0.55001E-04 -0.41704E-05 5200 0.219E-02 0.702E-03
DAV: 13 -0.752548388749E+04 0.12385E-04 -0.11366E-04 5560 0.155E-02 0.606E-03
DAV: 14 -0.752548389265E+04 -0.51590E-05 -0.89531E-05 5160 0.850E-03
108 F= -.75254839E+04 E0= -.75254979E+04 d E =-.652386E+00
trial-energy change: -0.652386 1 .order -0.652645 -1.107266 -0.198023
step: 0.3989(harm= 0.3989) dis= 0.06203 next Energy= -7525.505715 (dE=-0.674E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752546074595E+04 0.23142E-01 -0.30852E+01 4544 0.406E+00 0.120E+00
DAV: 2 -0.752550977781E+04 -0.49032E-01 -0.63280E-01 5040 0.516E-01 0.782E-01
DAV: 3 -0.752550573826E+04 0.40396E-02 -0.15615E-02 5408 0.109E-01 0.447E-01
DAV: 4 -0.752550532472E+04 0.41354E-03 -0.88285E-03 5048 0.856E-02 0.110E-01
DAV: 5 -0.752550535920E+04 -0.34476E-04 -0.17964E-03 5344 0.366E-02 0.634E-02
DAV: 6 -0.752550535242E+04 0.67747E-05 -0.49578E-04 5304 0.184E-02 0.330E-02
DAV: 7 -0.752550534080E+04 0.11627E-04 -0.57437E-05 5192 0.806E-03 0.203E-02
DAV: 8 -0.752550533595E+04 0.48491E-05 -0.30283E-05 4104 0.571E-03 0.727E-03
DAV: 9 -0.752550533640E+04 -0.45169E-06 -0.85743E-06 3328 0.276E-03 0.409E-03
DAV: 10 -0.752550533625E+04 0.15108E-06 -0.22300E-06 3224 0.182E-03
109 F= -.75255053E+04 E0= -.75255189E+04 d E =-.673830E+00
curvature: -4.10 expect dE=-0.124E+02 dE for cont linesearch -0.233E-06
trial: gam= 0.88923 g(F)= 0.303E+01 g(S)= 0.000E+00 ort =-0.199E-02 (trialstep = 0.342E+00)
search vector abs. value= 0.579E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752520238543E+04 0.30295E+00 -0.58852E+02 4544 0.177E+01 0.537E+00
DAV: 2 -0.752617080338E+04 -0.96842E+00 -0.12389E+01 5072 0.228E+00 0.348E+00
DAV: 3 -0.752608731759E+04 0.83486E-01 -0.30917E-01 5416 0.484E-01 0.206E+00
DAV: 4 -0.752607515137E+04 0.12166E-01 -0.18312E-01 5184 0.387E-01 0.557E-01
DAV: 5 -0.752607590430E+04 -0.75293E-03 -0.40129E-02 5200 0.179E-01 0.319E-01
DAV: 6 -0.752607529556E+04 0.60874E-03 -0.97068E-03 5184 0.944E-02 0.161E-01
DAV: 7 -0.752607512718E+04 0.16838E-03 -0.21255E-03 5216 0.393E-02 0.903E-02
DAV: 8 -0.752607504369E+04 0.83497E-04 -0.54991E-04 5272 0.225E-02 0.303E-02
DAV: 9 -0.752607505449E+04 -0.10799E-04 -0.17964E-04 5304 0.111E-02 0.172E-02
DAV: 10 -0.752607505165E+04 0.28356E-05 -0.28378E-05 4104 0.540E-03
110 F= -.75260751E+04 E0= -.75260898E+04 d E =-.569715E+00
trial-energy change: -0.569715 1 .order -0.566299 -1.034121 -0.098477
step: 0.3770(harm= 0.3778) dis= 0.05103 next Energy= -7526.080116 (dE=-0.575E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752607108323E+04 0.39713E-02 -0.62224E+00 4544 0.182E+00 0.541E-01
DAV: 2 -0.752608102049E+04 -0.99373E-02 -0.12851E-01 5040 0.233E-01 0.356E-01
DAV: 3 -0.752608018353E+04 0.83696E-03 -0.32259E-03 5416 0.499E-02 0.206E-01
DAV: 4 -0.752608007393E+04 0.10959E-03 -0.19002E-03 4968 0.397E-02 0.550E-02
DAV: 5 -0.752608007829E+04 -0.43502E-05 -0.40499E-04 5368 0.184E-02 0.325E-02
DAV: 6 -0.752608007225E+04 0.60314E-05 -0.10065E-04 5224 0.965E-03 0.169E-02
DAV: 7 -0.752608006987E+04 0.23808E-05 -0.20476E-05 3600 0.415E-03 0.956E-03
DAV: 8 -0.752608006898E+04 0.89116E-06 -0.63593E-06 3320 0.286E-03 0.321E-03
DAV: 9 -0.752608006932E+04 -0.33950E-06 -0.33864E-06 3296 0.186E-03 0.187E-03
DAV: 10 -0.752608006945E+04 -0.12890E-06 -0.10282E-06 2856 0.998E-04
111 F= -.75260801E+04 E0= -.75260951E+04 d E =-.574733E+00
curvature: -3.62 expect dE=-0.102E+02 dE for cont linesearch -0.166E-06
trial: gam= 0.93018 g(F)= 0.282E+01 g(S)= 0.000E+00 ort =-0.163E-02 (trialstep = 0.349E+00)
search vector abs. value= 0.529E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752575387169E+04 0.32620E+00 -0.56525E+02 4544 0.174E+01 0.528E+00
DAV: 2 -0.752668829498E+04 -0.93442E+00 -0.11999E+01 5064 0.223E+00 0.341E+00
DAV: 3 -0.752660778345E+04 0.80512E-01 -0.29993E-01 5424 0.474E-01 0.202E+00
DAV: 4 -0.752659617234E+04 0.11611E-01 -0.17964E-01 5160 0.375E-01 0.530E-01
DAV: 5 -0.752659665239E+04 -0.48005E-03 -0.33745E-02 5232 0.168E-01 0.272E-01
DAV: 6 -0.752659661001E+04 0.42371E-04 -0.99572E-03 5280 0.802E-02 0.132E-01
DAV: 7 -0.752659642437E+04 0.18565E-03 -0.10901E-03 5352 0.356E-02 0.763E-02
DAV: 8 -0.752659632353E+04 0.10084E-03 -0.46319E-04 5280 0.273E-02 0.348E-02
DAV: 9 -0.752659627390E+04 0.49629E-04 -0.18728E-04 5432 0.177E-02 0.224E-02
DAV: 10 -0.752659622465E+04 0.49246E-04 -0.88525E-05 5624 0.149E-02 0.154E-02
DAV: 11 -0.752659616025E+04 0.64399E-04 -0.21999E-05 4472 0.170E-02 0.136E-02
DAV: 12 -0.752659610080E+04 0.59454E-04 -0.86088E-05 5488 0.169E-02 0.129E-02
DAV: 13 -0.752659601213E+04 0.88668E-04 -0.38472E-05 4584 0.240E-02 0.104E-02
DAV: 14 -0.752659587370E+04 0.13843E-03 -0.37997E-04 6840 0.524E-02 0.106E-02
DAV: 15 -0.752659593791E+04 -0.64211E-04 -0.65140E-04 5016 0.133E-02 0.221E-02
DAV: 16 -0.752659593729E+04 0.62658E-06 -0.15277E-05 3936 0.371E-03
112 F= -.75265959E+04 E0= -.75266159E+04 d E =-.515868E+00
trial-energy change: -0.515868 1 .order -0.522211 -0.983400 -0.061022
step: 0.3730(harm= 0.3720) dis= 0.04801 next Energy= -7526.598047 (dE=-0.518E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752659412760E+04 0.18103E-02 -0.27103E+00 4544 0.120E+00 0.360E-01
DAV: 2 -0.752659843041E+04 -0.43028E-02 -0.56192E-02 4992 0.154E-01 0.234E-01
DAV: 3 -0.752659807050E+04 0.35991E-03 -0.14387E-03 5392 0.332E-02 0.135E-01
DAV: 4 -0.752659802632E+04 0.44177E-04 -0.85341E-04 4984 0.261E-02 0.355E-02
DAV: 5 -0.752659802745E+04 -0.11247E-05 -0.16131E-04 5440 0.116E-02 0.190E-02
DAV: 6 -0.752659802685E+04 0.59724E-06 -0.48644E-05 4760 0.564E-03 0.916E-03
DAV: 7 -0.752659802573E+04 0.11243E-05 -0.48195E-06 2752 0.249E-03 0.500E-03
DAV: 8 -0.752659802543E+04 0.29622E-06 -0.27937E-06 2904 0.195E-03 0.237E-03
DAV: 9 -0.752659802534E+04 0.94238E-07 -0.11281E-06 2672 0.115E-03 0.144E-03
DAV: 10 -0.752659802524E+04 0.94675E-07 -0.40899E-07 2656 0.845E-04
113 F= -.75265980E+04 E0= -.75266181E+04 d E =-.517956E+00
curvature: -3.49 expect dE=-0.923E+01 dE for cont linesearch -0.787E-08
trial: gam= 0.93234 g(F)= 0.265E+01 g(S)= 0.000E+00 ort =-0.346E-03 (trialstep = 0.354E+00)
search vector abs. value= 0.487E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752634643971E+04 0.25159E+00 -0.53555E+02 4544 0.169E+01 0.510E+00
DAV: 2 -0.752722145365E+04 -0.87501E+00 -0.11209E+01 5024 0.217E+00 0.329E+00
DAV: 3 -0.752714690348E+04 0.74550E-01 -0.27981E-01 5448 0.458E-01 0.194E+00
DAV: 4 -0.752713642629E+04 0.10477E-01 -0.16283E-01 5184 0.370E-01 0.513E-01
DAV: 5 -0.752713700994E+04 -0.58365E-03 -0.35227E-02 5208 0.170E-01 0.290E-01
DAV: 6 -0.752713668382E+04 0.32612E-03 -0.87369E-03 5200 0.870E-02 0.156E-01
DAV: 7 -0.752713641348E+04 0.27034E-03 -0.17213E-03 5288 0.392E-02 0.870E-02
DAV: 8 -0.752713628046E+04 0.13302E-03 -0.52763E-04 5352 0.258E-02 0.319E-02
DAV: 9 -0.752713624155E+04 0.38913E-04 -0.21711E-04 5672 0.181E-02 0.203E-02
DAV: 10 -0.752713621266E+04 0.28889E-04 -0.10909E-04 5408 0.125E-02 0.145E-02
DAV: 11 -0.752713617351E+04 0.39146E-04 -0.60816E-06 3664 0.113E-02 0.109E-02
DAV: 12 -0.752713611201E+04 0.61502E-04 -0.36287E-05 4944 0.185E-02 0.955E-03
DAV: 13 -0.752713604888E+04 0.63134E-04 -0.11075E-04 6328 0.244E-02 0.795E-03
DAV: 14 -0.752713601293E+04 0.35951E-04 -0.15338E-04 6160 0.249E-02 0.704E-03
DAV: 15 -0.752713602544E+04 -0.12512E-04 -0.22412E-04 5136 0.125E-02 0.111E-02
DAV: 16 -0.752713602574E+04 -0.29878E-06 -0.20113E-05 3888 0.316E-03
114 F= -.75271360E+04 E0= -.75271514E+04 d E =-.538000E+00
trial-energy change: -0.538000 1 .order -0.537520 -0.936291 -0.138748
step: 0.4153(harm= 0.4153) dis= 0.04793 next Energy= -7527.147614 (dE=-0.550E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752712462718E+04 0.11398E-01 -0.16225E+01 4544 0.295E+00 0.873E-01
DAV: 2 -0.752715043660E+04 -0.25809E-01 -0.33428E-01 5040 0.376E-01 0.570E-01
DAV: 3 -0.752714830256E+04 0.21340E-02 -0.83309E-03 5416 0.797E-02 0.329E-01
DAV: 4 -0.752714806546E+04 0.23710E-03 -0.48901E-03 5056 0.634E-02 0.841E-02
DAV: 5 -0.752714807999E+04 -0.14527E-04 -0.99703E-04 5360 0.281E-02 0.472E-02
DAV: 6 -0.752714807523E+04 0.47533E-05 -0.25586E-04 5280 0.139E-02 0.248E-02
DAV: 7 -0.752714806912E+04 0.61120E-05 -0.38102E-05 4824 0.597E-03 0.147E-02
DAV: 8 -0.752714806625E+04 0.28702E-05 -0.13605E-05 3440 0.412E-03 0.488E-03
DAV: 9 -0.752714806647E+04 -0.21790E-06 -0.60923E-06 3208 0.237E-03 0.287E-03
DAV: 10 -0.752714806631E+04 0.15911E-06 -0.16435E-06 2784 0.145E-03
115 F= -.75271481E+04 E0= -.75271631E+04 d E =-.550041E+00
curvature: -3.82 expect dE=-0.104E+02 dE for cont linesearch -0.167E-07
trial: gam= 1.03080 g(F)= 0.274E+01 g(S)= 0.000E+00 ort =-0.462E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.544E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752693756701E+04 0.21050E+00 -0.51156E+02 4544 0.165E+01 0.498E+00
DAV: 2 -0.752776990832E+04 -0.83234E+00 -0.10636E+01 5024 0.211E+00 0.321E+00
DAV: 3 -0.752769930357E+04 0.70605E-01 -0.25924E-01 5424 0.444E-01 0.188E+00
DAV: 4 -0.752769036438E+04 0.89392E-02 -0.15335E-01 5168 0.355E-01 0.490E-01
DAV: 5 -0.752769097813E+04 -0.61375E-03 -0.32301E-02 5216 0.161E-01 0.276E-01
DAV: 6 -0.752769064566E+04 0.33247E-03 -0.79286E-03 5232 0.815E-02 0.142E-01
DAV: 7 -0.752769050473E+04 0.14093E-03 -0.14962E-03 5136 0.341E-02 0.809E-02
DAV: 8 -0.752769044424E+04 0.60493E-04 -0.45027E-04 5288 0.198E-02 0.261E-02
DAV: 9 -0.752769045477E+04 -0.10525E-04 -0.12302E-04 5296 0.860E-03 0.143E-02
DAV: 10 -0.752769045383E+04 0.93557E-06 -0.15595E-05 3520 0.413E-03
116 F= -.75276905E+04 E0= -.75277052E+04 d E =-.542388E+00
trial-energy change: -0.542388 1 .order -0.540051 -0.895460 -0.184642
step: 0.4101(harm= 0.4121) dis= 0.04809 next Energy= -7527.713895 (dE=-0.566E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752766630528E+04 0.24149E-01 -0.32904E+01 4544 0.419E+00 0.124E+00
DAV: 2 -0.752771854581E+04 -0.52241E-01 -0.67382E-01 4992 0.531E-01 0.812E-01
DAV: 3 -0.752771418294E+04 0.43629E-02 -0.16408E-02 5416 0.113E-01 0.467E-01
DAV: 4 -0.752771375793E+04 0.42501E-03 -0.97935E-03 5024 0.894E-02 0.120E-01
DAV: 5 -0.752771378503E+04 -0.27096E-04 -0.20408E-03 5336 0.405E-02 0.686E-02
DAV: 6 -0.752771376764E+04 0.17386E-04 -0.49826E-04 5256 0.201E-02 0.358E-02
DAV: 7 -0.752771375770E+04 0.99480E-05 -0.85555E-05 5160 0.843E-03 0.208E-02
DAV: 8 -0.752771375427E+04 0.34288E-05 -0.27983E-05 4096 0.513E-03 0.651E-03
DAV: 9 -0.752771375570E+04 -0.14311E-05 -0.88388E-06 3368 0.244E-03 0.347E-03
DAV: 10 -0.752771375610E+04 -0.40594E-06 -0.15845E-06 3288 0.125E-03
117 F= -.75277138E+04 E0= -.75277284E+04 d E =-.565690E+00
curvature: -4.10 expect dE=-0.122E+02 dE for cont linesearch -0.667E-06
trial: gam= 1.09032 g(F)= 0.299E+01 g(S)= 0.000E+00 ort =-0.298E-02 (trialstep = 0.276E+00)
search vector abs. value= 0.677E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752754274601E+04 0.17101E+00 -0.45471E+02 4544 0.156E+01 0.471E+00
DAV: 2 -0.752828328304E+04 -0.74054E+00 -0.94991E+00 5040 0.199E+00 0.303E+00
DAV: 3 -0.752822060656E+04 0.62676E-01 -0.23216E-01 5400 0.425E-01 0.179E+00
DAV: 4 -0.752821305486E+04 0.75517E-02 -0.14366E-01 5144 0.336E-01 0.472E-01
DAV: 5 -0.752821328844E+04 -0.23358E-03 -0.27550E-02 5256 0.151E-01 0.252E-01
DAV: 6 -0.752821317729E+04 0.11115E-03 -0.76503E-03 5264 0.745E-02 0.126E-01
DAV: 7 -0.752821305383E+04 0.12347E-03 -0.10673E-03 5168 0.310E-02 0.732E-02
DAV: 8 -0.752821301190E+04 0.41928E-04 -0.38339E-04 5256 0.200E-02 0.239E-02
DAV: 9 -0.752821302185E+04 -0.99470E-05 -0.11235E-04 5272 0.916E-03 0.145E-02
DAV: 10 -0.752821302241E+04 -0.56680E-06 -0.23178E-05 3912 0.505E-03
118 F= -.75282130E+04 E0= -.75282289E+04 d E =-.499266E+00
trial-energy change: -0.499266 1 .order -0.503199 -0.825174 -0.181225
step: 0.3581(harm= 0.3542) dis= 0.04663 next Energy= -7528.239693 (dE=-0.526E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752818246525E+04 0.30557E-01 -0.39716E+01 4544 0.460E+00 0.137E+00
DAV: 2 -0.752824526278E+04 -0.62798E-01 -0.81239E-01 5024 0.583E-01 0.890E-01
DAV: 3 -0.752824003929E+04 0.52235E-02 -0.19919E-02 5408 0.126E-01 0.514E-01
DAV: 4 -0.752823957809E+04 0.46121E-03 -0.12262E-02 4984 0.983E-02 0.133E-01
DAV: 5 -0.752823958672E+04 -0.86317E-05 -0.23688E-03 5368 0.443E-02 0.734E-02
DAV: 6 -0.752823957319E+04 0.13534E-04 -0.63383E-04 5288 0.218E-02 0.374E-02
DAV: 7 -0.752823956176E+04 0.11425E-04 -0.95021E-05 5184 0.924E-03 0.219E-02
DAV: 8 -0.752823955641E+04 0.53507E-05 -0.30376E-05 4352 0.674E-03 0.722E-03
DAV: 9 -0.752823955681E+04 -0.39549E-06 -0.13118E-05 3456 0.408E-03 0.455E-03
DAV: 10 -0.752823955661E+04 0.19369E-06 -0.47115E-06 3344 0.276E-03
119 F= -.75282396E+04 E0= -.75282562E+04 d E =-.525801E+00
curvature: -4.01 expect dE=-0.102E+02 dE for cont linesearch -0.816E-06
trial: gam= 0.84652 g(F)= 0.255E+01 g(S)= 0.000E+00 ort =-0.371E-02 (trialstep = 0.293E+00)
search vector abs. value= 0.511E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752814348761E+04 0.96069E-01 -0.38511E+02 4544 0.143E+01 0.431E+00
DAV: 2 -0.752876661832E+04 -0.62313E+00 -0.79928E+00 5016 0.183E+00 0.280E+00
DAV: 3 -0.752871308804E+04 0.53530E-01 -0.19489E-01 5432 0.392E-01 0.165E+00
DAV: 4 -0.752870606309E+04 0.70249E-02 -0.12216E-01 5104 0.311E-01 0.422E-01
DAV: 5 -0.752870631230E+04 -0.24921E-03 -0.22948E-02 5272 0.137E-01 0.223E-01
DAV: 6 -0.752870634488E+04 -0.32579E-04 -0.70479E-03 5312 0.641E-02 0.107E-01
DAV: 7 -0.752870620289E+04 0.14198E-03 -0.63489E-04 5536 0.257E-02 0.474E-02
DAV: 8 -0.752870621928E+04 -0.16382E-04 -0.29379E-04 5272 0.140E-02 0.227E-02
DAV: 9 -0.752870621433E+04 0.49478E-05 -0.46073E-05 4880 0.692E-03 0.107E-02
DAV: 10 -0.752870621569E+04 -0.13595E-05 -0.21267E-05 3760 0.436E-03
120 F= -.75287062E+04 E0= -.75287227E+04 d E =-.466659E+00
trial-energy change: -0.466659 1 .order -0.467457 -0.746784 -0.188130
step: 0.3913(harm= 0.3913) dis= 0.04164 next Energy= -7528.738690 (dE=-0.499E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752867506291E+04 0.31151E-01 -0.43695E+01 4544 0.483E+00 0.143E+00
DAV: 2 -0.752874461199E+04 -0.69549E-01 -0.89743E-01 4992 0.614E-01 0.939E-01
DAV: 3 -0.752873872987E+04 0.58821E-02 -0.21760E-02 5456 0.132E-01 0.544E-01
DAV: 4 -0.752873810236E+04 0.62751E-03 -0.13641E-02 4992 0.103E-01 0.137E-01
DAV: 5 -0.752873812691E+04 -0.24554E-04 -0.25647E-03 5392 0.455E-02 0.736E-02
DAV: 6 -0.752873812827E+04 -0.13546E-05 -0.74826E-04 5304 0.209E-02 0.359E-02
DAV: 7 -0.752873811249E+04 0.15778E-04 -0.68448E-05 5312 0.847E-03 0.159E-02
DAV: 8 -0.752873811508E+04 -0.25854E-05 -0.30163E-05 4120 0.474E-03 0.699E-03
DAV: 9 -0.752873811525E+04 -0.17780E-06 -0.47433E-06 3304 0.231E-03 0.374E-03
DAV: 10 -0.752873811602E+04 -0.77122E-06 -0.34377E-06 3296 0.183E-03
121 F= -.75287381E+04 E0= -.75287545E+04 d E =-.498559E+00
curvature: -3.92 expect dE=-0.991E+01 dE for cont linesearch -0.228E-05
trial: gam= 0.97958 g(F)= 0.253E+01 g(S)= 0.000E+00 ort = 0.545E-02 (trialstep = 0.310E+00)
search vector abs. value= 0.515E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752858665929E+04 0.15146E+00 -0.43644E+02 4544 0.153E+01 0.462E+00
DAV: 2 -0.752929691086E+04 -0.71025E+00 -0.91104E+00 4992 0.196E+00 0.296E+00
DAV: 3 -0.752923779147E+04 0.59119E-01 -0.22455E-01 5424 0.414E-01 0.174E+00
DAV: 4 -0.752923066870E+04 0.71228E-02 -0.13444E-01 5160 0.329E-01 0.452E-01
DAV: 5 -0.752923100033E+04 -0.33163E-03 -0.26043E-02 5248 0.144E-01 0.236E-01
DAV: 6 -0.752923101460E+04 -0.14272E-04 -0.75995E-03 5312 0.668E-02 0.113E-01
DAV: 7 -0.752923086659E+04 0.14801E-03 -0.68986E-04 5432 0.269E-02 0.534E-02
DAV: 8 -0.752923087538E+04 -0.87857E-05 -0.33335E-04 5248 0.160E-02 0.247E-02
DAV: 9 -0.752923087139E+04 0.39876E-05 -0.47260E-05 5088 0.672E-03 0.142E-02
DAV: 10 -0.752923087110E+04 0.29127E-06 -0.30628E-05 4208 0.523E-03
122 F= -.75292309E+04 E0= -.75292465E+04 d E =-.492755E+00
trial-energy change: -0.492755 1 .order -0.490843 -0.785139 -0.196548
step: 0.4104(harm= 0.4130) dis= 0.04591 next Energy= -7529.262927 (dE=-0.525E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752919572875E+04 0.35143E-01 -0.46283E+01 4544 0.497E+00 0.148E+00
DAV: 2 -0.752926933011E+04 -0.73601E-01 -0.95221E-01 4968 0.633E-01 0.961E-01
DAV: 3 -0.752926329045E+04 0.60397E-02 -0.23554E-02 5440 0.135E-01 0.554E-01
DAV: 4 -0.752926276020E+04 0.53025E-03 -0.14005E-02 5000 0.106E-01 0.142E-01
DAV: 5 -0.752926278617E+04 -0.25972E-04 -0.26960E-03 5376 0.463E-02 0.751E-02
DAV: 6 -0.752926278603E+04 0.14616E-06 -0.77059E-04 5296 0.212E-02 0.367E-02
DAV: 7 -0.752926276984E+04 0.16190E-04 -0.70029E-05 5304 0.861E-03 0.171E-02
DAV: 8 -0.752926277137E+04 -0.15374E-05 -0.33199E-05 4304 0.518E-03 0.766E-03
DAV: 9 -0.752926277141E+04 -0.34983E-07 -0.51470E-06 3304 0.225E-03 0.464E-03
DAV: 10 -0.752926277178E+04 -0.37416E-06 -0.34005E-06 3296 0.189E-03
123 F= -.75292628E+04 E0= -.75292783E+04 d E =-.524656E+00
curvature: -4.19 expect dE=-0.123E+02 dE for cont linesearch -0.696E-06
trial: gam= 1.15342 g(F)= 0.292E+01 g(S)= 0.000E+00 ort =-0.292E-02 (trialstep = 0.238E+00)
search vector abs. value= 0.715E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752920710665E+04 0.55665E-01 -0.35543E+02 4544 0.138E+01 0.417E+00
DAV: 2 -0.752978328008E+04 -0.57617E+00 -0.74187E+00 4992 0.176E+00 0.267E+00
DAV: 3 -0.752973561433E+04 0.47666E-01 -0.18291E-01 5432 0.377E-01 0.157E+00
DAV: 4 -0.752973063604E+04 0.49783E-02 -0.11072E-01 5128 0.295E-01 0.419E-01
DAV: 5 -0.752973084670E+04 -0.21066E-03 -0.21270E-02 5256 0.132E-01 0.215E-01
DAV: 6 -0.752973079109E+04 0.55611E-04 -0.57319E-03 5240 0.625E-02 0.107E-01
DAV: 7 -0.752973069888E+04 0.92206E-04 -0.69739E-04 5208 0.253E-02 0.611E-02
DAV: 8 -0.752973067601E+04 0.22874E-04 -0.28341E-04 5248 0.161E-02 0.195E-02
DAV: 9 -0.752973068224E+04 -0.62364E-05 -0.66894E-05 5208 0.678E-03 0.116E-02
DAV: 10 -0.752973068343E+04 -0.11862E-05 -0.13845E-05 3504 0.392E-03
124 F= -.75297307E+04 E0= -.75297470E+04 d E =-.467912E+00
trial-energy change: -0.467912 1 .order -0.470283 -0.693978 -0.246588
step: 0.3757(harm= 0.3688) dis= 0.05165 next Energy= -7529.801772 (dE=-0.539E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752962714488E+04 0.10354E+00 -0.11973E+02 4544 0.799E+00 0.239E+00
DAV: 2 -0.752981824803E+04 -0.19110E+00 -0.24706E+00 4984 0.102E+00 0.154E+00
DAV: 3 -0.752980260534E+04 0.15643E-01 -0.60416E-02 5424 0.219E-01 0.897E-01
DAV: 4 -0.752980133224E+04 0.12731E-02 -0.37328E-02 5064 0.171E-01 0.236E-01
DAV: 5 -0.752980135973E+04 -0.27492E-04 -0.71002E-03 5320 0.766E-02 0.123E-01
DAV: 6 -0.752980134406E+04 0.15672E-04 -0.19226E-03 5272 0.356E-02 0.615E-02
DAV: 7 -0.752980131276E+04 0.31300E-04 -0.21783E-04 5216 0.143E-02 0.350E-02
DAV: 8 -0.752980130597E+04 0.67891E-05 -0.94567E-05 5264 0.955E-03 0.112E-02
DAV: 9 -0.752980130808E+04 -0.21069E-05 -0.21453E-05 3816 0.420E-03 0.677E-03
DAV: 10 -0.752980130896E+04 -0.87905E-06 -0.60518E-06 3376 0.282E-03
125 F= -.75298013E+04 E0= -.75298183E+04 d E =-.538537E+00
curvature: -4.50 expect dE=-0.129E+02 dE for cont linesearch -0.316E-05
trial: gam= 0.96683 g(F)= 0.287E+01 g(S)= 0.000E+00 ort =-0.708E-02 (trialstep = 0.265E+00)
search vector abs. value= 0.697E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752966058220E+04 0.14073E+00 -0.42878E+02 4544 0.151E+01 0.457E+00
DAV: 2 -0.753035942824E+04 -0.69885E+00 -0.89641E+00 5032 0.194E+00 0.296E+00
DAV: 3 -0.753030048954E+04 0.58939E-01 -0.21744E-01 5432 0.416E-01 0.175E+00
DAV: 4 -0.753029278277E+04 0.77068E-02 -0.13753E-01 5096 0.329E-01 0.454E-01
DAV: 5 -0.753029313470E+04 -0.35193E-03 -0.26774E-02 5312 0.148E-01 0.235E-01
DAV: 6 -0.753029311896E+04 0.15736E-04 -0.69690E-03 5296 0.660E-02 0.114E-01
DAV: 7 -0.753029300105E+04 0.11792E-03 -0.72471E-04 5232 0.257E-02 0.611E-02
DAV: 8 -0.753029298325E+04 0.17801E-04 -0.31207E-04 5280 0.170E-02 0.213E-02
DAV: 9 -0.753029298603E+04 -0.27848E-05 -0.70365E-05 5208 0.739E-03 0.129E-02
DAV: 10 -0.753029298644E+04 -0.40571E-06 -0.21580E-05 3760 0.460E-03
126 F= -.75302930E+04 E0= -.75303105E+04 d E =-.491677E+00
trial-energy change: -0.491677 1 .order -0.492429 -0.759258 -0.225600
step: 0.3775(harm= 0.3775) dis= 0.05315 next Energy= -7530.341423 (dE=-0.540E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753022988279E+04 0.63103E-01 -0.76670E+01 4544 0.640E+00 0.191E+00
DAV: 2 -0.753035226956E+04 -0.12239E+00 -0.15811E+00 5024 0.815E-01 0.124E+00
DAV: 3 -0.753034215969E+04 0.10110E-01 -0.38703E-02 5440 0.176E-01 0.725E-01
DAV: 4 -0.753034113482E+04 0.10249E-02 -0.24165E-02 4968 0.138E-01 0.186E-01
DAV: 5 -0.753034117216E+04 -0.37339E-04 -0.47374E-03 5424 0.620E-02 0.981E-02
DAV: 6 -0.753034116745E+04 0.47099E-05 -0.12182E-03 5288 0.273E-02 0.483E-02
DAV: 7 -0.753034114499E+04 0.22460E-04 -0.12179E-04 5344 0.106E-02 0.249E-02
DAV: 8 -0.753034114421E+04 0.77789E-06 -0.54540E-05 5104 0.707E-03 0.885E-03
DAV: 9 -0.753034114518E+04 -0.97428E-06 -0.10796E-05 3384 0.314E-03 0.530E-03
DAV: 10 -0.753034114618E+04 -0.99288E-06 -0.47480E-06 3344 0.229E-03
127 F= -.75303411E+04 E0= -.75303589E+04 d E =-.539837E+00
curvature: -4.60 expect dE=-0.116E+02 dE for cont linesearch -0.578E-05
trial: gam= 0.86594 g(F)= 0.252E+01 g(S)= 0.000E+00 ort = 0.936E-02 (trialstep = 0.288E+00)
search vector abs. value= 0.548E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753020200259E+04 0.13914E+00 -0.39739E+02 4544 0.146E+01 0.440E+00
DAV: 2 -0.753084728170E+04 -0.64528E+00 -0.82838E+00 5032 0.186E+00 0.284E+00
DAV: 3 -0.753079211379E+04 0.55168E-01 -0.20725E-01 5416 0.400E-01 0.166E+00
DAV: 4 -0.753078535044E+04 0.67633E-02 -0.12041E-01 5128 0.309E-01 0.430E-01
DAV: 5 -0.753078585337E+04 -0.50293E-03 -0.23384E-02 5264 0.135E-01 0.220E-01
DAV: 6 -0.753078586827E+04 -0.14903E-04 -0.64572E-03 5320 0.609E-02 0.107E-01
DAV: 7 -0.753078573254E+04 0.13573E-03 -0.61111E-04 5504 0.252E-02 0.469E-02
DAV: 8 -0.753078574913E+04 -0.16590E-04 -0.26374E-04 5272 0.129E-02 0.205E-02
DAV: 9 -0.753078574622E+04 0.29096E-05 -0.32300E-05 4224 0.588E-03 0.101E-02
DAV: 10 -0.753078574846E+04 -0.22366E-05 -0.21945E-05 3864 0.426E-03
128 F= -.75307857E+04 E0= -.75308030E+04 d E =-.444602E+00
trial-energy change: -0.444602 1 .order -0.441555 -0.727672 -0.155439
step: 0.3629(harm= 0.3659) dis= 0.04672 next Energy= -7530.806096 (dE=-0.465E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753076692682E+04 0.18819E-01 -0.27118E+01 4544 0.380E+00 0.113E+00
DAV: 2 -0.753080987960E+04 -0.42953E-01 -0.55693E-01 5008 0.482E-01 0.740E-01
DAV: 3 -0.753080627119E+04 0.36084E-02 -0.14024E-02 5424 0.105E-01 0.426E-01
DAV: 4 -0.753080594409E+04 0.32710E-03 -0.81119E-03 4968 0.798E-02 0.108E-01
DAV: 5 -0.753080596995E+04 -0.25853E-04 -0.15619E-03 5408 0.349E-02 0.565E-02
DAV: 6 -0.753080597011E+04 -0.16310E-06 -0.42131E-04 5280 0.155E-02 0.279E-02
DAV: 7 -0.753080596083E+04 0.92845E-05 -0.38972E-05 4592 0.652E-03 0.123E-02
DAV: 8 -0.753080596247E+04 -0.16436E-05 -0.18336E-05 3560 0.366E-03 0.500E-03
DAV: 9 -0.753080596277E+04 -0.30186E-06 -0.30150E-06 3272 0.164E-03 0.291E-03
DAV: 10 -0.753080596320E+04 -0.42951E-06 -0.17224E-06 3304 0.133E-03
129 F= -.75308060E+04 E0= -.75308231E+04 d E =-.464817E+00
curvature: -3.96 expect dE=-0.950E+01 dE for cont linesearch -0.801E-06
trial: gam= 0.95535 g(F)= 0.240E+01 g(S)= 0.000E+00 ort =-0.333E-02 (trialstep = 0.303E+00)
search vector abs. value= 0.524E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753061322954E+04 0.19273E+00 -0.41939E+02 4544 0.149E+01 0.453E+00
DAV: 2 -0.753129221205E+04 -0.67898E+00 -0.87522E+00 5040 0.191E+00 0.292E+00
DAV: 3 -0.753123369601E+04 0.58516E-01 -0.21630E-01 5408 0.410E-01 0.172E+00
DAV: 4 -0.753122673364E+04 0.69624E-02 -0.13002E-01 5160 0.319E-01 0.450E-01
DAV: 5 -0.753122714180E+04 -0.40816E-03 -0.24678E-02 5216 0.141E-01 0.224E-01
DAV: 6 -0.753122717621E+04 -0.34406E-04 -0.67778E-03 5296 0.620E-02 0.108E-01
DAV: 7 -0.753122703747E+04 0.13874E-03 -0.61579E-04 5440 0.253E-02 0.482E-02
DAV: 8 -0.753122705067E+04 -0.13201E-04 -0.27655E-04 5264 0.140E-02 0.216E-02
DAV: 9 -0.753122704749E+04 0.31799E-05 -0.38751E-05 4712 0.638E-03 0.121E-02
DAV: 10 -0.753122704851E+04 -0.10207E-05 -0.26337E-05 4176 0.509E-03
130 F= -.75312270E+04 E0= -.75312447E+04 d E =-.421085E+00
trial-energy change: -0.421085 1 .order -0.423919 -0.725997 -0.121840
step: 0.3660(harm= 0.3639) dis= 0.04708 next Energy= -7531.239741 (dE=-0.434E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753121353318E+04 0.13514E-01 -0.18293E+01 4544 0.312E+00 0.929E-01
DAV: 2 -0.753124224315E+04 -0.28710E-01 -0.37365E-01 5008 0.395E-01 0.605E-01
DAV: 3 -0.753123984825E+04 0.23949E-02 -0.93476E-03 5416 0.857E-02 0.348E-01
DAV: 4 -0.753123964303E+04 0.20521E-03 -0.55230E-03 4976 0.657E-02 0.892E-02
DAV: 5 -0.753123965382E+04 -0.10785E-04 -0.10605E-03 5360 0.293E-02 0.460E-02
DAV: 6 -0.753123965436E+04 -0.54552E-06 -0.28440E-04 5280 0.128E-02 0.228E-02
DAV: 7 -0.753123964786E+04 0.65042E-05 -0.24241E-05 3864 0.543E-03 0.104E-02
DAV: 8 -0.753123964864E+04 -0.77538E-06 -0.14122E-05 3512 0.371E-03 0.439E-03
DAV: 9 -0.753123964878E+04 -0.14625E-06 -0.36490E-06 3248 0.187E-03 0.295E-03
DAV: 10 -0.753123964888E+04 -0.96305E-07 -0.15449E-06 3288 0.160E-03
131 F= -.75312396E+04 E0= -.75312576E+04 d E =-.433686E+00
curvature: -3.97 expect dE=-0.904E+01 dE for cont linesearch -0.349E-06
trial: gam= 0.93958 g(F)= 0.228E+01 g(S)= 0.000E+00 ort =-0.215E-02 (trialstep = 0.315E+00)
search vector abs. value= 0.485E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753106144219E+04 0.17821E+00 -0.41623E+02 4544 0.149E+01 0.450E+00
DAV: 2 -0.753172859936E+04 -0.66716E+00 -0.86079E+00 5008 0.190E+00 0.293E+00
DAV: 3 -0.753166975686E+04 0.58843E-01 -0.21351E-01 5424 0.415E-01 0.174E+00
DAV: 4 -0.753166213578E+04 0.76211E-02 -0.13785E-01 5128 0.328E-01 0.457E-01
DAV: 5 -0.753166229179E+04 -0.15602E-03 -0.25957E-02 5288 0.147E-01 0.232E-01
DAV: 6 -0.753166231131E+04 -0.19513E-04 -0.72427E-03 5312 0.663E-02 0.112E-01
DAV: 7 -0.753166219205E+04 0.11926E-03 -0.70764E-04 5288 0.260E-02 0.591E-02
DAV: 8 -0.753166218366E+04 0.83885E-05 -0.32558E-04 5272 0.169E-02 0.221E-02
DAV: 9 -0.753166218538E+04 -0.17134E-05 -0.64803E-05 5192 0.737E-03 0.133E-02
DAV: 10 -0.753166218569E+04 -0.31310E-06 -0.25212E-05 3984 0.492E-03
132 F= -.75316622E+04 E0= -.75316806E+04 d E =-.422537E+00
trial-energy change: -0.422537 1 .order -0.423260 -0.717847 -0.128673
step: 0.3843(harm= 0.3843) dis= 0.04821 next Energy= -7531.676960 (dE=-0.437E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753164825140E+04 0.13934E-01 -0.19870E+01 4544 0.326E+00 0.966E-01
DAV: 2 -0.753167927461E+04 -0.31023E-01 -0.40400E-01 5000 0.412E-01 0.637E-01
DAV: 3 -0.753167661700E+04 0.26576E-02 -0.10125E-02 5408 0.906E-02 0.369E-01
DAV: 4 -0.753167636695E+04 0.25005E-03 -0.64143E-03 4968 0.704E-02 0.956E-02
DAV: 5 -0.753167636660E+04 0.35262E-06 -0.12131E-03 5432 0.318E-02 0.497E-02
DAV: 6 -0.753167636791E+04 -0.13133E-05 -0.32924E-04 5304 0.140E-02 0.246E-02
DAV: 7 -0.753167636223E+04 0.56852E-05 -0.29798E-05 4128 0.561E-03 0.127E-02
DAV: 8 -0.753167636283E+04 -0.60335E-06 -0.15955E-05 3528 0.402E-03 0.455E-03
DAV: 9 -0.753167636350E+04 -0.67157E-06 -0.44464E-06 3312 0.194E-03 0.297E-03
DAV: 10 -0.753167636390E+04 -0.40286E-06 -0.14500E-06 3320 0.139E-03
133 F= -.75316764E+04 E0= -.75316950E+04 d E =-.436715E+00
curvature: -4.10 expect dE=-0.843E+01 dE for cont linesearch -0.117E-05
trial: gam= 0.90273 g(F)= 0.206E+01 g(S)= 0.000E+00 ort = 0.373E-02 (trialstep = 0.329E+00)
search vector abs. value= 0.416E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753148978569E+04 0.18658E+00 -0.38804E+02 4544 0.144E+01 0.437E+00
DAV: 2 -0.753211277138E+04 -0.62299E+00 -0.80363E+00 5016 0.183E+00 0.284E+00
DAV: 3 -0.753205752282E+04 0.55249E-01 -0.20380E-01 5424 0.398E-01 0.167E+00
DAV: 4 -0.753205043645E+04 0.70864E-02 -0.12336E-01 5112 0.310E-01 0.436E-01
DAV: 5 -0.753205072728E+04 -0.29083E-03 -0.23528E-02 5336 0.137E-01 0.223E-01
DAV: 6 -0.753205069992E+04 0.27363E-04 -0.65466E-03 5272 0.633E-02 0.109E-01
DAV: 7 -0.753205058852E+04 0.11140E-03 -0.65840E-04 5312 0.248E-02 0.583E-02
DAV: 8 -0.753205057910E+04 0.94191E-05 -0.31463E-04 5240 0.160E-02 0.214E-02
DAV: 9 -0.753205058116E+04 -0.20584E-05 -0.57897E-05 5176 0.650E-03 0.125E-02
DAV: 10 -0.753205058147E+04 -0.30626E-06 -0.21735E-05 3808 0.434E-03
134 F= -.75320506E+04 E0= -.75320689E+04 d E =-.374218E+00
trial-energy change: -0.374218 1 .order -0.370847 -0.678051 -0.063642
step: 0.3621(harm= 0.3633) dis= 0.04238 next Energy= -7532.053766 (dE=-0.377E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753204825746E+04 0.23237E-02 -0.38811E+00 4544 0.144E+00 0.429E-01
DAV: 2 -0.753205433768E+04 -0.60802E-02 -0.79188E-02 5008 0.182E-01 0.283E-01
DAV: 3 -0.753205381930E+04 0.51838E-03 -0.20333E-03 5384 0.398E-02 0.163E-01
DAV: 4 -0.753205376303E+04 0.56269E-04 -0.12004E-03 4912 0.305E-02 0.419E-02
DAV: 5 -0.753205376520E+04 -0.21673E-05 -0.23151E-04 5448 0.136E-02 0.218E-02
DAV: 6 -0.753205376527E+04 -0.64960E-07 -0.61165E-05 5048 0.610E-03 0.109E-02
DAV: 7 -0.753205376437E+04 0.89363E-06 -0.56211E-06 3288 0.246E-03 0.582E-03
DAV: 8 -0.753205376475E+04 -0.37989E-06 -0.36914E-06 3312 0.184E-03 0.211E-03
DAV: 9 -0.753205376502E+04 -0.26447E-06 -0.10244E-06 3048 0.851E-04 0.140E-03
DAV: 10 -0.753205376520E+04 -0.18024E-06 -0.31129E-07 3136 0.590E-04
135 F= -.75320538E+04 E0= -.75320721E+04 d E =-.377401E+00
curvature: -3.67 expect dE=-0.721E+01 dE for cont linesearch -0.129E-07
trial: gam= 0.96088 g(F)= 0.197E+01 g(S)= 0.000E+00 ort =-0.382E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.404E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753184235576E+04 0.21141E+00 -0.39434E+02 4544 0.145E+01 0.441E+00
DAV: 2 -0.753248199344E+04 -0.63964E+00 -0.82509E+00 5024 0.185E+00 0.284E+00
DAV: 3 -0.753242617310E+04 0.55820E-01 -0.20622E-01 5416 0.397E-01 0.167E+00
DAV: 4 -0.753241956436E+04 0.66087E-02 -0.12373E-01 5152 0.311E-01 0.436E-01
DAV: 5 -0.753241985304E+04 -0.28868E-03 -0.23493E-02 5232 0.137E-01 0.220E-01
DAV: 6 -0.753241984988E+04 0.31640E-05 -0.64652E-03 5312 0.615E-02 0.108E-01
DAV: 7 -0.753241972190E+04 0.12798E-03 -0.61716E-04 5376 0.250E-02 0.531E-02
DAV: 8 -0.753241972134E+04 0.55670E-06 -0.29664E-04 5232 0.154E-02 0.217E-02
DAV: 9 -0.753241972046E+04 0.88406E-06 -0.49242E-05 5096 0.634E-03 0.130E-02
DAV: 10 -0.753241972061E+04 -0.15611E-06 -0.25815E-05 4072 0.484E-03
136 F= -.75324197E+04 E0= -.75324379E+04 d E =-.365955E+00
trial-energy change: -0.365955 1 .order -0.367298 -0.660009 -0.074587
step: 0.3793(harm= 0.3786) dis= 0.04386 next Energy= -7532.424544 (dE=-0.371E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753241507427E+04 0.46462E-02 -0.66097E+00 4544 0.188E+00 0.561E-01
DAV: 2 -0.753242550405E+04 -0.10430E-01 -0.13561E-01 5048 0.238E-01 0.365E-01
DAV: 3 -0.753242461461E+04 0.88944E-03 -0.33891E-03 5392 0.515E-02 0.210E-01
DAV: 4 -0.753242453179E+04 0.82827E-04 -0.20149E-03 4976 0.395E-02 0.533E-02
DAV: 5 -0.753242453545E+04 -0.36594E-05 -0.38516E-04 5360 0.175E-02 0.277E-02
DAV: 6 -0.753242453544E+04 0.58208E-08 -0.10059E-04 5232 0.770E-03 0.140E-02
DAV: 7 -0.753242453341E+04 0.20341E-05 -0.87276E-06 3304 0.322E-03 0.701E-03
DAV: 8 -0.753242453383E+04 -0.42035E-06 -0.61951E-06 3320 0.242E-03 0.280E-03
DAV: 9 -0.753242453406E+04 -0.23309E-06 -0.16771E-06 3000 0.113E-03 0.196E-03
DAV: 10 -0.753242453422E+04 -0.16415E-06 -0.59746E-07 3208 0.907E-04
137 F= -.75324245E+04 E0= -.75324428E+04 d E =-.370769E+00
curvature: -3.89 expect dE=-0.764E+01 dE for cont linesearch -0.470E-07
trial: gam= 0.99912 g(F)= 0.197E+01 g(S)= 0.000E+00 ort =-0.699E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.423E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753224866980E+04 0.17586E+00 -0.39005E+02 4552 0.144E+01 0.437E+00
DAV: 2 -0.753287309564E+04 -0.62443E+00 -0.80684E+00 5008 0.184E+00 0.285E+00
DAV: 3 -0.753281794212E+04 0.55154E-01 -0.19931E-01 5400 0.399E-01 0.169E+00
DAV: 4 -0.753281046650E+04 0.74756E-02 -0.12741E-01 5128 0.314E-01 0.440E-01
DAV: 5 -0.753281070176E+04 -0.23527E-03 -0.23724E-02 5352 0.141E-01 0.220E-01
DAV: 6 -0.753281073439E+04 -0.32627E-04 -0.65285E-03 5304 0.615E-02 0.106E-01
DAV: 7 -0.753281060804E+04 0.12635E-03 -0.59174E-04 5384 0.241E-02 0.481E-02
DAV: 8 -0.753281061839E+04 -0.10357E-04 -0.26912E-04 5264 0.144E-02 0.212E-02
DAV: 9 -0.753281061629E+04 0.21059E-05 -0.43689E-05 4840 0.653E-03 0.122E-02
DAV: 10 -0.753281061687E+04 -0.57899E-06 -0.24687E-05 3992 0.471E-03
138 F= -.75328106E+04 E0= -.75328291E+04 d E =-.386083E+00
trial-energy change: -0.386083 1 .order -0.386117 -0.646401 -0.125832
step: 0.4086(harm= 0.4086) dis= 0.04834 next Energy= -7532.825859 (dE=-0.401E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753279360893E+04 0.17007E-01 -0.22812E+01 4544 0.349E+00 0.104E+00
DAV: 2 -0.753282918579E+04 -0.35577E-01 -0.46388E-01 5016 0.442E-01 0.685E-01
DAV: 3 -0.753282611447E+04 0.30713E-02 -0.11604E-02 5416 0.966E-02 0.398E-01
DAV: 4 -0.753282579447E+04 0.32000E-03 -0.72349E-03 4984 0.748E-02 0.101E-01
DAV: 5 -0.753282580432E+04 -0.98529E-05 -0.13562E-03 5456 0.335E-02 0.522E-02
DAV: 6 -0.753282580562E+04 -0.12968E-05 -0.36177E-04 5280 0.145E-02 0.258E-02
DAV: 7 -0.753282579813E+04 0.74875E-05 -0.31966E-05 4280 0.589E-03 0.116E-02
DAV: 8 -0.753282579949E+04 -0.13569E-05 -0.16486E-05 3488 0.385E-03 0.474E-03
DAV: 9 -0.753282579983E+04 -0.34220E-06 -0.38317E-06 3304 0.187E-03 0.302E-03
DAV: 10 -0.753282580013E+04 -0.30085E-06 -0.16131E-06 3288 0.141E-03
139 F= -.75328258E+04 E0= -.75328444E+04 d E =-.401266E+00
curvature: -4.40 expect dE=-0.889E+01 dE for cont linesearch -0.110E-07
trial: gam= 1.03655 g(F)= 0.202E+01 g(S)= 0.000E+00 ort =-0.326E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.474E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753264252476E+04 0.18328E+00 -0.38224E+02 4552 0.143E+01 0.432E+00
DAV: 2 -0.753325632441E+04 -0.61380E+00 -0.78938E+00 5016 0.181E+00 0.281E+00
DAV: 3 -0.753320232987E+04 0.53995E-01 -0.19432E-01 5440 0.395E-01 0.165E+00
DAV: 4 -0.753319543559E+04 0.68943E-02 -0.12089E-01 5152 0.308E-01 0.426E-01
DAV: 5 -0.753319581678E+04 -0.38119E-03 -0.23272E-02 5320 0.137E-01 0.219E-01
DAV: 6 -0.753319576358E+04 0.53198E-04 -0.63524E-03 5320 0.633E-02 0.108E-01
DAV: 7 -0.753319562689E+04 0.13669E-03 -0.65728E-04 5224 0.264E-02 0.571E-02
DAV: 8 -0.753319558364E+04 0.43251E-04 -0.31209E-04 5376 0.202E-02 0.235E-02
DAV: 9 -0.753319556725E+04 0.16388E-04 -0.10187E-04 5376 0.115E-02 0.160E-02
DAV: 10 -0.753319554771E+04 0.19545E-04 -0.38893E-05 4816 0.931E-03 0.992E-03
DAV: 11 -0.753319552277E+04 0.24940E-04 -0.66089E-06 3784 0.105E-02 0.854E-03
DAV: 12 -0.753319550290E+04 0.19867E-04 -0.34386E-05 4656 0.959E-03 0.835E-03
DAV: 13 -0.753319548392E+04 0.18981E-04 -0.15495E-05 3880 0.901E-03 0.735E-03
DAV: 14 -0.753319544823E+04 0.35693E-04 -0.96483E-06 4056 0.142E-02 0.808E-03
DAV: 15 -0.753319547275E+04 -0.24519E-04 -0.30260E-05 4408 0.814E-03 0.911E-03
DAV: 16 -0.753319548225E+04 -0.95005E-05 -0.15202E-06 3536 0.419E-03
140 F= -.75331955E+04 E0= -.75332174E+04 d E =-.369682E+00
trial-energy change: -0.369682 1 .order -0.368073 -0.621261 -0.114885
step: 0.3755(harm= 0.3771) dis= 0.04768 next Energy= -7533.208235 (dE=-0.382E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753318167031E+04 0.13802E-01 -0.18809E+01 4552 0.316E+00 0.944E-01
DAV: 2 -0.753321105961E+04 -0.29389E-01 -0.38237E-01 5008 0.400E-01 0.621E-01
DAV: 3 -0.753320849955E+04 0.25601E-02 -0.95715E-03 5424 0.882E-02 0.358E-01
DAV: 4 -0.753320817139E+04 0.32816E-03 -0.57137E-03 5096 0.709E-02 0.907E-02
DAV: 5 -0.753320816212E+04 0.92702E-05 -0.13447E-03 5496 0.349E-02 0.508E-02
DAV: 6 -0.753320812394E+04 0.38179E-04 -0.36739E-04 5376 0.185E-02 0.274E-02
DAV: 7 -0.753320807846E+04 0.45484E-04 -0.47108E-05 5360 0.122E-02 0.174E-02
DAV: 8 -0.753320801941E+04 0.59044E-04 -0.22303E-05 4376 0.151E-02 0.131E-02
DAV: 9 -0.753320799268E+04 0.26738E-04 -0.88706E-05 5352 0.103E-02 0.134E-02
DAV: 10 -0.753320797532E+04 0.17357E-04 -0.23538E-05 3864 0.588E-03 0.127E-02
DAV: 11 -0.753320798552E+04 -0.10197E-04 -0.80055E-06 2928 0.278E-03 0.138E-02
DAV: 12 -0.753320797236E+04 0.13157E-04 -0.51453E-07 2712 0.318E-03 0.134E-02
DAV: 13 -0.753320810722E+04 -0.13487E-03 -0.42018E-05 4928 0.365E-02 0.174E-02
DAV: 14 -0.753320829233E+04 -0.18510E-03 -0.57082E-04 7344 0.645E-02 0.227E-02
DAV: 15 -0.753320846615E+04 -0.17382E-03 -0.10445E-03 5296 0.327E-02 0.297E-02
DAV: 16 -0.753320847335E+04 -0.72065E-05 -0.35901E-04 4984 0.136E-02 0.337E-02
DAV: 17 -0.753320847063E+04 0.27285E-05 -0.11125E-05 3464 0.258E-03
141 F= -.75332085E+04 E0= -.75332287E+04 d E =-.382670E+00
curvature: -4.42 expect dE=-0.832E+01 dE for cont linesearch -0.147E-05
trial: gam= 0.93834 g(F)= 0.188E+01 g(S)= 0.000E+00 ort = 0.396E-02 (trialstep = 0.321E+00)
search vector abs. value= 0.437E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753299810707E+04 0.21037E+00 -0.38638E+02 4552 0.143E+01 0.435E+00
DAV: 2 -0.753362037478E+04 -0.62227E+00 -0.80234E+00 5064 0.183E+00 0.280E+00
DAV: 3 -0.753356639821E+04 0.53977E-01 -0.19594E-01 5432 0.394E-01 0.165E+00
DAV: 4 -0.753355993789E+04 0.64603E-02 -0.12269E-01 5176 0.310E-01 0.434E-01
DAV: 5 -0.753356012263E+04 -0.18474E-03 -0.23639E-02 5248 0.140E-01 0.231E-01
DAV: 6 -0.753355993291E+04 0.18972E-03 -0.65966E-03 5312 0.714E-02 0.118E-01
DAV: 7 -0.753355973831E+04 0.19461E-03 -0.10423E-03 5320 0.328E-02 0.705E-02
DAV: 8 -0.753355953370E+04 0.20461E-03 -0.32813E-04 5592 0.305E-02 0.287E-02
DAV: 9 -0.753355941788E+04 0.11582E-03 -0.26678E-04 5824 0.245E-02 0.242E-02
DAV: 10 -0.753355934260E+04 0.75286E-04 -0.21274E-04 5408 0.179E-02 0.215E-02
DAV: 11 -0.753355926172E+04 0.80879E-04 -0.80264E-06 4032 0.131E-02 0.192E-02
DAV: 12 -0.753355910761E+04 0.15411E-03 -0.17492E-05 5480 0.232E-02 0.192E-02
DAV: 13 -0.753355914725E+04 -0.39636E-04 -0.89302E-05 4920 0.688E-03 0.204E-02
DAV: 14 -0.753355913594E+04 0.11311E-04 -0.10406E-05 3032 0.260E-03 0.185E-02
DAV: 15 -0.753355927075E+04 -0.13481E-03 -0.18203E-04 6488 0.243E-02 0.376E-02
DAV: 16 -0.753355966589E+04 -0.39514E-03 -0.34314E-04 7208 0.626E-02 0.534E-02
DAV: 17 -0.753355996677E+04 -0.30088E-03 -0.12346E-03 5400 0.392E-02 0.765E-02
DAV: 18 -0.753355992788E+04 0.38883E-04 -0.52130E-04 5096 0.217E-02 0.960E-02
DAV: 19 -0.753355982932E+04 0.98561E-04 -0.27410E-05 4616 0.136E-02 0.961E-02
DAV: 20 -0.753355955408E+04 0.27524E-03 -0.99410E-05 6128 0.368E-02 0.959E-02
DAV: 21 -0.753355900024E+04 0.55384E-03 -0.19200E-04 7384 0.780E-02 0.103E-01
DAV: 22 -0.753355873234E+04 0.26790E-03 -0.15569E-03 6200 0.614E-02 0.938E-02
DAV: 23 -0.753355885833E+04 -0.12599E-03 -0.12598E-03 4960 0.220E-02 0.765E-02
DAV: 24 -0.753355885931E+04 -0.98516E-06 -0.11458E-05 3664 0.349E-03
142 F= -.75335589E+04 E0= -.75335871E+04 d E =-.350389E+00
trial-energy change: -0.350389 1 .order -0.352080 -0.605054 -0.099105
step: 0.3855(harm= 0.3839) dis= 0.04788 next Energy= -7533.568791 (dE=-0.360E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753354651723E+04 0.12341E-01 -0.15579E+01 4552 0.288E+00 0.862E-01
DAV: 2 -0.753357088734E+04 -0.24370E-01 -0.31869E-01 5008 0.366E-01 0.562E-01
DAV: 3 -0.753356867849E+04 0.22088E-02 -0.83373E-03 5440 0.844E-02 0.324E-01
DAV: 4 -0.753356826322E+04 0.41528E-03 -0.48803E-03 5216 0.722E-02 0.905E-02
DAV: 5 -0.753356819709E+04 0.66127E-04 -0.15605E-03 5488 0.406E-02 0.582E-02
DAV: 6 -0.753356809835E+04 0.98736E-04 -0.49446E-04 5320 0.235E-02 0.371E-02
DAV: 7 -0.753356798898E+04 0.10937E-03 -0.97712E-05 5592 0.163E-02 0.280E-02
DAV: 8 -0.753356778545E+04 0.20353E-03 -0.54687E-05 5576 0.261E-02 0.237E-02
DAV: 9 -0.753356775885E+04 0.26594E-04 -0.20338E-04 5072 0.100E-02 0.235E-02
DAV: 10 -0.753356768682E+04 0.72036E-04 -0.24806E-06 3560 0.901E-03 0.224E-02
DAV: 11 -0.753356728085E+04 0.40597E-03 -0.12578E-04 6232 0.484E-02 0.363E-02
DAV: 12 -0.753356679926E+04 0.48160E-03 -0.52592E-04 6552 0.707E-02 0.630E-02
DAV: 13 -0.753356703261E+04 -0.23335E-03 -0.82513E-04 5152 0.363E-02 0.275E-02
DAV: 14 -0.753356678354E+04 0.24906E-03 -0.13384E-04 5184 0.396E-02 0.270E-02
DAV: 15 -0.753356671959E+04 0.63951E-04 -0.41848E-04 5504 0.212E-02 0.160E-02
DAV: 16 -0.753356660975E+04 0.10984E-03 -0.11882E-04 5200 0.358E-02 0.177E-02
DAV: 17 -0.753356661549E+04 -0.57412E-05 -0.28827E-04 5152 0.148E-02 0.150E-02
DAV: 18 -0.753356658055E+04 0.34946E-04 -0.34496E-05 5064 0.154E-02 0.102E-02
DAV: 19 -0.753356655942E+04 0.21132E-04 -0.89363E-05 6008 0.184E-02 0.877E-03
DAV: 20 -0.753356656086E+04 -0.14391E-05 -0.88747E-05 5040 0.881E-03
143 F= -.75335666E+04 E0= -.75336030E+04 d E =-.358090E+00
curvature: -4.44 expect dE=-0.812E+01 dE for cont linesearch -0.484E-05
trial: gam= 0.97749 g(F)= 0.183E+01 g(S)= 0.000E+00 ort =-0.689E-02 (trialstep = 0.334E+00)
search vector abs. value= 0.435E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753331248518E+04 0.25407E+00 -0.41523E+02 4544 0.149E+01 0.452E+00
DAV: 2 -0.753397930770E+04 -0.66682E+00 -0.86131E+00 5056 0.190E+00 0.292E+00
DAV: 3 -0.753392054245E+04 0.58765E-01 -0.21253E-01 5424 0.414E-01 0.174E+00
DAV: 4 -0.753391346272E+04 0.70797E-02 -0.14000E-01 5160 0.335E-01 0.508E-01
DAV: 5 -0.753391350001E+04 -0.37289E-04 -0.36241E-02 5264 0.171E-01 0.306E-01
DAV: 6 -0.753391256288E+04 0.93712E-03 -0.82898E-03 5104 0.914E-02 0.150E-01
DAV: 7 -0.753391239253E+04 0.17036E-03 -0.23143E-03 5312 0.403E-02 0.811E-02
DAV: 8 -0.753391226814E+04 0.12439E-03 -0.44202E-04 5368 0.243E-02 0.375E-02
DAV: 9 -0.753391219872E+04 0.69417E-04 -0.21970E-04 5640 0.197E-02 0.212E-02
DAV: 10 -0.753391215394E+04 0.44778E-04 -0.11735E-04 5368 0.136E-02 0.186E-02
DAV: 11 -0.753391210475E+04 0.49197E-04 -0.21194E-05 4480 0.107E-02 0.164E-02
DAV: 12 -0.753391202822E+04 0.76525E-04 -0.97412E-06 4352 0.148E-02 0.166E-02
DAV: 13 -0.753391210023E+04 -0.72013E-04 -0.34369E-05 5104 0.129E-02 0.167E-02
DAV: 14 -0.753391212369E+04 -0.23453E-04 -0.11280E-05 3960 0.589E-03 0.156E-02
DAV: 15 -0.753391239661E+04 -0.27292E-03 -0.40469E-04 7320 0.775E-02 0.160E-02
DAV: 16 -0.753391263674E+04 -0.24013E-03 -0.15243E-03 5376 0.394E-02 0.377E-02
DAV: 17 -0.753391263836E+04 -0.16159E-05 -0.51751E-04 5064 0.175E-02 0.542E-02
DAV: 18 -0.753391262491E+04 0.13449E-04 -0.18975E-05 3952 0.334E-03 0.519E-02
DAV: 19 -0.753391266658E+04 -0.41671E-04 -0.30086E-06 3136 0.656E-03 0.540E-02
DAV: 20 -0.753391283838E+04 -0.17180E-03 -0.10569E-04 5872 0.253E-02 0.709E-02
DAV: 21 -0.753391271851E+04 0.11987E-03 -0.57005E-05 5288 0.179E-02 0.675E-02
DAV: 22 -0.753391269200E+04 0.26513E-04 -0.24257E-05 4408 0.518E-03 0.647E-02
DAV: 23 -0.753391253166E+04 0.16034E-03 -0.45913E-05 5024 0.269E-02 0.601E-02
DAV: 24 -0.753391233008E+04 0.20158E-03 -0.26689E-04 6928 0.422E-02 0.645E-02
DAV: 25 -0.753391241046E+04 -0.80380E-04 -0.33470E-04 5008 0.120E-02 0.522E-02
DAV: 26 -0.753391245354E+04 -0.43083E-04 -0.12097E-05 3960 0.671E-03 0.561E-02
DAV: 27 -0.753391251887E+04 -0.65332E-04 -0.17026E-05 4752 0.159E-02 0.588E-02
DAV: 28 -0.753391279633E+04 -0.27746E-03 -0.49602E-04 7512 0.597E-02 0.823E-02
DAV: 29 -0.753391291741E+04 -0.12107E-03 -0.10067E-03 5088 0.170E-02 0.111E-01
DAV: 30 -0.753391292036E+04 -0.29574E-05 -0.14687E-05 3952 0.251E-03
144 F= -.75339129E+04 E0= -.75339475E+04 d E =-.346360E+00
trial-energy change: -0.346360 1 .order -0.345773 -0.608051 -0.083495
step: 0.3871(harm= 0.3871) dis= 0.04871 next Energy= -7533.918978 (dE=-0.352E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753390480500E+04 0.81124E-02 -0.10531E+01 4544 0.237E+00 0.715E-01
DAV: 2 -0.753392069909E+04 -0.15894E-01 -0.21363E-01 5080 0.302E-01 0.466E-01
DAV: 3 -0.753391915605E+04 0.15430E-02 -0.60399E-03 5416 0.736E-02 0.268E-01
DAV: 4 -0.753391881286E+04 0.34319E-03 -0.33490E-03 5200 0.637E-02 0.779E-02
DAV: 5 -0.753391875093E+04 0.61933E-04 -0.13375E-03 5496 0.363E-02 0.512E-02
DAV: 6 -0.753391865571E+04 0.95224E-04 -0.33420E-04 5312 0.204E-02 0.342E-02
DAV: 7 -0.753391854049E+04 0.11522E-03 -0.75791E-05 5624 0.164E-02 0.266E-02
DAV: 8 -0.753391835260E+04 0.18788E-03 -0.27150E-05 5696 0.242E-02 0.248E-02
DAV: 9 -0.753391840958E+04 -0.56975E-04 -0.13264E-04 4968 0.850E-03 0.264E-02
DAV: 10 -0.753391838352E+04 0.26057E-04 -0.11227E-05 3184 0.329E-03 0.235E-02
DAV: 11 -0.753391857315E+04 -0.18963E-03 -0.16887E-04 7040 0.299E-02 0.334E-02
DAV: 12 -0.753391899506E+04 -0.42190E-03 -0.85104E-04 6824 0.541E-02 0.714E-02
DAV: 13 -0.753391921151E+04 -0.21646E-03 -0.10435E-03 5136 0.284E-02 0.954E-02
DAV: 14 -0.753391921392E+04 -0.24085E-05 -0.13477E-04 4928 0.753E-03 0.102E-01
DAV: 15 -0.753391922082E+04 -0.68990E-05 -0.27463E-06 3016 0.274E-03
145 F= -.75339192E+04 E0= -.75339520E+04 d E =-.352660E+00
curvature: -4.63 expect dE=-0.763E+01 dE for cont linesearch -0.517E-05
trial: gam= 0.89244 g(F)= 0.165E+01 g(S)= 0.000E+00 ort =-0.698E-02 (trialstep = 0.345E+00)
search vector abs. value= 0.363E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753370122248E+04 0.21799E+00 -0.36933E+02 4552 0.140E+01 0.426E+00
DAV: 2 -0.753429173979E+04 -0.59052E+00 -0.76456E+00 5032 0.179E+00 0.277E+00
DAV: 3 -0.753423828113E+04 0.53459E-01 -0.19229E-01 5416 0.396E-01 0.165E+00
DAV: 4 -0.753422999492E+04 0.82862E-02 -0.12256E-01 5192 0.325E-01 0.443E-01
DAV: 5 -0.753422998959E+04 0.53272E-05 -0.27359E-02 5392 0.156E-01 0.241E-01
DAV: 6 -0.753422950746E+04 0.48214E-03 -0.76923E-03 5376 0.806E-02 0.134E-01
DAV: 7 -0.753422899692E+04 0.51053E-03 -0.11951E-03 5440 0.441E-02 0.832E-02
DAV: 8 -0.753422836393E+04 0.63300E-03 -0.37144E-04 6288 0.479E-02 0.419E-02
DAV: 9 -0.753422788984E+04 0.47408E-03 -0.51779E-04 6496 0.480E-02 0.320E-02
DAV: 10 -0.753422754506E+04 0.34478E-03 -0.52198E-04 6464 0.451E-02 0.255E-02
DAV: 11 -0.753422717221E+04 0.37285E-03 -0.16434E-04 7096 0.552E-02 0.167E-02
DAV: 12 -0.753422694069E+04 0.23152E-03 -0.53603E-04 5936 0.573E-02 0.139E-02
DAV: 13 -0.753422703187E+04 -0.91176E-04 -0.13253E-03 5072 0.260E-02 0.299E-02
DAV: 14 -0.753422702478E+04 0.70849E-05 -0.64904E-05 5248 0.595E-03
146 F= -.75342270E+04 E0= -.75342466E+04 d E =-.307804E+00
trial-energy change: -0.307804 1 .order -0.309654 -0.565796 -0.053511
step: 0.3814(harm= 0.3805) dis= 0.04437 next Energy= -7534.229886 (dE=-0.311E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753422377828E+04 0.32536E-02 -0.42347E+00 4544 0.150E+00 0.449E-01
DAV: 2 -0.753423032985E+04 -0.65516E-02 -0.86240E-02 5048 0.191E-01 0.296E-01
DAV: 3 -0.753422973862E+04 0.59123E-03 -0.21914E-03 5416 0.425E-02 0.172E-01
DAV: 4 -0.753422965349E+04 0.85130E-04 -0.13485E-03 5088 0.346E-02 0.448E-02
DAV: 5 -0.753422964966E+04 0.38266E-05 -0.31400E-04 5512 0.166E-02 0.243E-02
DAV: 6 -0.753422964075E+04 0.89177E-05 -0.84271E-05 5256 0.858E-03 0.125E-02
DAV: 7 -0.753422963022E+04 0.10528E-04 -0.75236E-06 3544 0.593E-03 0.690E-03
DAV: 8 -0.753422961799E+04 0.12233E-04 -0.64218E-06 3552 0.771E-03 0.480E-03
DAV: 9 -0.753422961271E+04 0.52742E-05 -0.25656E-05 4392 0.572E-03 0.524E-03
DAV: 10 -0.753422960928E+04 0.34365E-05 -0.70679E-06 2936 0.343E-03
147 F= -.75342296E+04 E0= -.75342483E+04 d E =-.310388E+00
curvature: -4.20 expect dE=-0.685E+01 dE for cont linesearch -0.773E-05
trial: gam= 0.99231 g(F)= 0.163E+01 g(S)= 0.000E+00 ort =-0.817E-02 (trialstep = 0.342E+00)
search vector abs. value= 0.374E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753401055003E+04 0.21906E+00 -0.37516E+02 4544 0.141E+01 0.429E+00
DAV: 2 -0.753460849667E+04 -0.59795E+00 -0.77523E+00 5072 0.180E+00 0.278E+00
DAV: 3 -0.753455554510E+04 0.52952E-01 -0.19157E-01 5432 0.387E-01 0.165E+00
DAV: 4 -0.753454832515E+04 0.72199E-02 -0.12185E-01 5144 0.309E-01 0.431E-01
DAV: 5 -0.753454847838E+04 -0.15322E-03 -0.22676E-02 5360 0.137E-01 0.217E-01
DAV: 6 -0.753454844927E+04 0.29106E-04 -0.65514E-03 5304 0.633E-02 0.103E-01
DAV: 7 -0.753454828998E+04 0.15929E-03 -0.60805E-04 5480 0.268E-02 0.500E-02
DAV: 8 -0.753454825385E+04 0.36130E-04 -0.28768E-04 5400 0.202E-02 0.247E-02
DAV: 9 -0.753454823537E+04 0.18478E-04 -0.10484E-04 5320 0.111E-02 0.168E-02
DAV: 10 -0.753454821798E+04 0.17393E-04 -0.42722E-05 5040 0.862E-03 0.937E-03
DAV: 11 -0.753454819803E+04 0.19944E-04 -0.54366E-06 3632 0.978E-03 0.706E-03
DAV: 12 -0.753454817854E+04 0.19493E-04 -0.16903E-05 4104 0.117E-02 0.552E-03
DAV: 13 -0.753454816904E+04 0.94968E-05 -0.42089E-05 4864 0.110E-02
148 F= -.75345482E+04 E0= -.75345715E+04 d E =-.318560E+00
trial-energy change: -0.318560 1 .order -0.318355 -0.554086 -0.082624
step: 0.4019(harm= 0.4019) dis= 0.04781 next Energy= -7534.555205 (dE=-0.326E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753453925006E+04 0.89285E-02 -0.11533E+01 4544 0.247E+00 0.738E-01
DAV: 2 -0.753455710902E+04 -0.17859E-01 -0.23394E-01 5048 0.314E-01 0.484E-01
DAV: 3 -0.753455553876E+04 0.15703E-02 -0.57956E-03 5440 0.679E-02 0.280E-01
DAV: 4 -0.753455536351E+04 0.17526E-03 -0.36408E-03 5016 0.538E-02 0.718E-02
DAV: 5 -0.753455536223E+04 0.12718E-05 -0.70432E-04 5424 0.245E-02 0.381E-02
DAV: 6 -0.753455535686E+04 0.53693E-05 -0.20395E-04 5320 0.119E-02 0.192E-02
DAV: 7 -0.753455534907E+04 0.77905E-05 -0.22353E-05 3712 0.582E-03 0.113E-02
DAV: 8 -0.753455534291E+04 0.61639E-05 -0.10367E-05 3496 0.545E-03 0.550E-03
DAV: 9 -0.753455533927E+04 0.36413E-05 -0.83170E-06 3400 0.424E-03 0.437E-03
DAV: 10 -0.753455533586E+04 0.34078E-05 -0.40499E-06 3144 0.389E-03
149 F= -.75345553E+04 E0= -.75345802E+04 d E =-.325727E+00
curvature: -4.63 expect dE=-0.713E+01 dE for cont linesearch -0.165E-06
trial: gam= 0.93419 g(F)= 0.154E+01 g(S)= 0.000E+00 ort =-0.115E-02 (trialstep = 0.354E+00)
search vector abs. value= 0.341E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753432890157E+04 0.22644E+00 -0.36799E+02 4544 0.140E+01 0.423E+00
DAV: 2 -0.753491570427E+04 -0.58680E+00 -0.75872E+00 5032 0.178E+00 0.274E+00
DAV: 3 -0.753486273510E+04 0.52969E-01 -0.18548E-01 5456 0.388E-01 0.162E+00
DAV: 4 -0.753485596245E+04 0.67726E-02 -0.11859E-01 5152 0.308E-01 0.438E-01
DAV: 5 -0.753485618470E+04 -0.22224E-03 -0.25122E-02 5192 0.145E-01 0.245E-01
DAV: 6 -0.753485587707E+04 0.30763E-03 -0.64143E-03 5184 0.740E-02 0.126E-01
DAV: 7 -0.753485575261E+04 0.12446E-03 -0.13464E-03 5200 0.312E-02 0.701E-02
DAV: 8 -0.753485570840E+04 0.44204E-04 -0.35626E-04 5296 0.171E-02 0.228E-02
DAV: 9 -0.753485571497E+04 -0.65704E-05 -0.10103E-04 5264 0.813E-03 0.128E-02
DAV: 10 -0.753485571384E+04 0.11383E-05 -0.12893E-05 3464 0.382E-03
150 F= -.75348557E+04 E0= -.75348793E+04 d E =-.300378E+00
trial-energy change: -0.300378 1 .order -0.299240 -0.544096 -0.054384
step: 0.3927(harm= 0.3933) dis= 0.04495 next Energy= -7534.858689 (dE=-0.303E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753485248268E+04 0.32323E-02 -0.44042E+00 4544 0.153E+00 0.454E-01
DAV: 2 -0.753485931951E+04 -0.68368E-02 -0.89181E-02 5008 0.194E-01 0.298E-01
DAV: 3 -0.753485871011E+04 0.60940E-03 -0.21715E-03 5440 0.423E-02 0.172E-01
DAV: 4 -0.753485865274E+04 0.57374E-04 -0.13926E-03 4984 0.334E-02 0.452E-02
DAV: 5 -0.753485865397E+04 -0.12337E-05 -0.28689E-04 5392 0.155E-02 0.260E-02
DAV: 6 -0.753485865094E+04 0.30340E-05 -0.74067E-05 5104 0.784E-03 0.137E-02
DAV: 7 -0.753485864944E+04 0.14977E-05 -0.13311E-05 3264 0.332E-03 0.772E-03
DAV: 8 -0.753485864925E+04 0.19354E-06 -0.48623E-06 3344 0.212E-03 0.235E-03
DAV: 9 -0.753485864957E+04 -0.32352E-06 -0.17390E-06 3160 0.113E-03 0.134E-03
DAV: 10 -0.753485864969E+04 -0.12611E-06 -0.36994E-07 2808 0.566E-04
151 F= -.75348586E+04 E0= -.75348821E+04 d E =-.303314E+00
curvature: -4.37 expect dE=-0.620E+01 dE for cont linesearch -0.170E-06
trial: gam= 0.93124 g(F)= 0.142E+01 g(S)= 0.000E+00 ort =-0.115E-02 (trialstep = 0.362E+00)
search vector abs. value= 0.310E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753465309803E+04 0.20555E+00 -0.34498E+02 4544 0.136E+01 0.408E+00
DAV: 2 -0.753519702785E+04 -0.54393E+00 -0.70365E+00 5048 0.172E+00 0.267E+00
DAV: 3 -0.753514742363E+04 0.49604E-01 -0.17257E-01 5424 0.379E-01 0.158E+00
DAV: 4 -0.753514055031E+04 0.68733E-02 -0.11483E-01 5112 0.305E-01 0.424E-01
DAV: 5 -0.753514075215E+04 -0.20184E-03 -0.24047E-02 5296 0.140E-01 0.234E-01
DAV: 6 -0.753514048789E+04 0.26427E-03 -0.60736E-03 5176 0.705E-02 0.118E-01
DAV: 7 -0.753514036837E+04 0.11952E-03 -0.11345E-03 5256 0.297E-02 0.670E-02
DAV: 8 -0.753514030353E+04 0.64836E-04 -0.33174E-04 5288 0.190E-02 0.216E-02
DAV: 9 -0.753514029755E+04 0.59838E-05 -0.11209E-04 5416 0.110E-02 0.141E-02
DAV: 10 -0.753514029018E+04 0.73673E-05 -0.37434E-05 4848 0.674E-03
152 F= -.75351403E+04 E0= -.75351593E+04 d E =-.281640E+00
trial-energy change: -0.281640 1 .order -0.281054 -0.513459 -0.048650
step: 0.3996(harm= 0.3996) dis= 0.04442 next Energy= -7535.142250 (dE=-0.284E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753513758177E+04 0.27158E-02 -0.37827E+00 4544 0.142E+00 0.419E-01
DAV: 2 -0.753514339844E+04 -0.58167E-02 -0.76071E-02 5056 0.179E-01 0.279E-01
DAV: 3 -0.753514286967E+04 0.52877E-03 -0.18839E-03 5432 0.401E-02 0.162E-01
DAV: 4 -0.753514279541E+04 0.74256E-04 -0.12162E-03 5104 0.327E-02 0.421E-02
DAV: 5 -0.753514279389E+04 0.15171E-05 -0.27863E-04 5360 0.154E-02 0.241E-02
DAV: 6 -0.753514278761E+04 0.62786E-05 -0.73809E-05 5256 0.805E-03 0.127E-02
DAV: 7 -0.753514278256E+04 0.50572E-05 -0.11667E-05 3336 0.431E-03 0.791E-03
DAV: 8 -0.753514277509E+04 0.74652E-05 -0.37746E-06 3528 0.558E-03 0.398E-03
DAV: 9 -0.753514277094E+04 0.41492E-05 -0.10741E-05 3664 0.463E-03 0.373E-03
DAV: 10 -0.753514276782E+04 0.31198E-05 -0.63587E-06 3144 0.392E-03
153 F= -.75351428E+04 E0= -.75351609E+04 d E =-.284118E+00
curvature: -4.37 expect dE=-0.601E+01 dE for cont linesearch -0.910E-06
trial: gam= 0.97782 g(F)= 0.138E+01 g(S)= 0.000E+00 ort =-0.254E-02 (trialstep = 0.369E+00)
search vector abs. value= 0.310E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753489862770E+04 0.24414E+00 -0.36140E+02 4544 0.139E+01 0.420E+00
DAV: 2 -0.753547195335E+04 -0.57333E+00 -0.74276E+00 5080 0.176E+00 0.272E+00
DAV: 3 -0.753542163219E+04 0.50321E-01 -0.18387E-01 5448 0.379E-01 0.161E+00
DAV: 4 -0.753541483952E+04 0.67927E-02 -0.11454E-01 5152 0.299E-01 0.414E-01
DAV: 5 -0.753541507214E+04 -0.23262E-03 -0.20904E-02 5272 0.130E-01 0.211E-01
DAV: 6 -0.753541506499E+04 0.71455E-05 -0.62803E-03 5312 0.609E-02 0.100E-01
DAV: 7 -0.753541493472E+04 0.13027E-03 -0.57300E-04 5520 0.240E-02 0.439E-02
DAV: 8 -0.753541494421E+04 -0.94915E-05 -0.26322E-04 5248 0.136E-02 0.211E-02
DAV: 9 -0.753541493836E+04 0.58512E-05 -0.43930E-05 4872 0.673E-03 0.105E-02
DAV: 10 -0.753541493688E+04 0.14764E-05 -0.17754E-05 3560 0.439E-03
154 F= -.75354149E+04 E0= -.75354334E+04 d E =-.272169E+00
trial-energy change: -0.272169 1 .order -0.272478 -0.507530 -0.037426
step: 0.3985(harm= 0.3985) dis= 0.04476 next Energy= -7535.416736 (dE=-0.274E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753541322237E+04 0.17160E-02 -0.22922E+00 4544 0.110E+00 0.327E-01
DAV: 2 -0.753541677077E+04 -0.35484E-02 -0.46228E-02 5064 0.139E-01 0.215E-01
DAV: 3 -0.753541646160E+04 0.30917E-03 -0.11418E-03 5392 0.302E-02 0.124E-01
DAV: 4 -0.753541642720E+04 0.34400E-04 -0.70799E-04 5016 0.235E-02 0.312E-02
DAV: 5 -0.753541642708E+04 0.12459E-06 -0.13406E-04 5376 0.107E-02 0.167E-02
DAV: 6 -0.753541642648E+04 0.59800E-06 -0.38324E-05 4608 0.510E-03 0.823E-03
DAV: 7 -0.753541642534E+04 0.11403E-05 -0.40384E-06 2928 0.244E-03 0.443E-03
DAV: 8 -0.753541642473E+04 0.61363E-06 -0.22628E-06 3232 0.220E-03 0.208E-03
DAV: 9 -0.753541642448E+04 0.24514E-06 -0.16467E-06 2680 0.149E-03 0.172E-03
DAV: 10 -0.753541642418E+04 0.29668E-06 -0.58726E-07 2848 0.119E-03
155 F= -.75354164E+04 E0= -.75354351E+04 d E =-.273656E+00
curvature: -4.50 expect dE=-0.562E+01 dE for cont linesearch -0.440E-07
trial: gam= 0.91204 g(F)= 0.125E+01 g(S)= 0.000E+00 ort = 0.551E-03 (trialstep = 0.375E+00)
search vector abs. value= 0.271E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753520530439E+04 0.21112E+00 -0.32556E+02 4544 0.132E+01 0.399E+00
DAV: 2 -0.753571864633E+04 -0.51334E+00 -0.66758E+00 5064 0.168E+00 0.258E+00
DAV: 3 -0.753567253579E+04 0.46111E-01 -0.16907E-01 5432 0.363E-01 0.150E+00
DAV: 4 -0.753566641256E+04 0.61232E-02 -0.99513E-02 5168 0.287E-01 0.392E-01
DAV: 5 -0.753566682713E+04 -0.41457E-03 -0.20489E-02 5176 0.127E-01 0.210E-01
DAV: 6 -0.753566672848E+04 0.98650E-04 -0.53560E-03 5296 0.625E-02 0.108E-01
DAV: 7 -0.753566662231E+04 0.10617E-03 -0.81764E-04 5080 0.270E-02 0.633E-02
DAV: 8 -0.753566658352E+04 0.38781E-04 -0.31975E-04 5304 0.172E-02 0.209E-02
DAV: 9 -0.753566658868E+04 -0.51506E-05 -0.83700E-05 5280 0.777E-03 0.123E-02
DAV: 10 -0.753566658691E+04 0.17612E-05 -0.15649E-05 3504 0.435E-03
156 F= -.75356666E+04 E0= -.75356861E+04 d E =-.250163E+00
trial-energy change: -0.250163 1 .order -0.249194 -0.468755 -0.029633
step: 0.4000(harm= 0.4003) dis= 0.04209 next Energy= -7535.667573 (dE=-0.251E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753566554668E+04 0.10420E-02 -0.14422E+00 4560 0.876E-01 0.261E-01
DAV: 2 -0.753566778095E+04 -0.22343E-02 -0.29200E-02 5056 0.111E-01 0.171E-01
DAV: 3 -0.753566758018E+04 0.20077E-03 -0.73305E-04 5408 0.242E-02 0.980E-02
DAV: 4 -0.753566755854E+04 0.21643E-04 -0.43560E-04 5008 0.191E-02 0.253E-02
DAV: 5 -0.753566755952E+04 -0.98621E-06 -0.93586E-05 5328 0.890E-03 0.143E-02
DAV: 6 -0.753566755847E+04 0.10477E-05 -0.22734E-05 3664 0.452E-03 0.749E-03
DAV: 7 -0.753566755798E+04 0.49474E-06 -0.56076E-06 2976 0.232E-03 0.436E-03
DAV: 8 -0.753566755752E+04 0.45693E-06 -0.16307E-06 3256 0.193E-03 0.169E-03
DAV: 9 -0.753566755736E+04 0.15923E-06 -0.11414E-06 3040 0.160E-03 0.117E-03
DAV: 10 -0.753566755729E+04 0.74186E-07 -0.92566E-07 2624 0.113E-03
157 F= -.75356676E+04 E0= -.75356873E+04 d E =-.251133E+00
curvature: -4.33 expect dE=-0.515E+01 dE for cont linesearch -0.871E-07
trial: gam= 0.95756 g(F)= 0.119E+01 g(S)= 0.000E+00 ort =-0.737E-03 (trialstep = 0.380E+00)
search vector abs. value= 0.260E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753547414287E+04 0.19341E+00 -0.31649E+02 4544 0.130E+01 0.393E+00
DAV: 2 -0.753596694568E+04 -0.49280E+00 -0.64404E+00 5032 0.165E+00 0.257E+00
DAV: 3 -0.753592227063E+04 0.44675E-01 -0.16321E-01 5432 0.363E-01 0.151E+00
DAV: 4 -0.753591621007E+04 0.60606E-02 -0.10666E-01 5136 0.291E-01 0.397E-01
DAV: 5 -0.753591634270E+04 -0.13263E-03 -0.20413E-02 5304 0.128E-01 0.209E-01
DAV: 6 -0.753591629042E+04 0.52280E-04 -0.56670E-03 5304 0.599E-02 0.993E-02
DAV: 7 -0.753591620043E+04 0.89991E-04 -0.63466E-04 5240 0.242E-02 0.545E-02
DAV: 8 -0.753591618508E+04 0.15352E-04 -0.28351E-04 5200 0.162E-02 0.221E-02
DAV: 9 -0.753591618567E+04 -0.59212E-06 -0.64680E-05 5144 0.687E-03 0.125E-02
DAV: 10 -0.753591618416E+04 0.15101E-05 -0.18302E-05 3696 0.421E-03
158 F= -.75359162E+04 E0= -.75359350E+04 d E =-.248627E+00
trial-energy change: -0.248627 1 .order -0.248265 -0.451448 -0.045082
step: 0.4222(harm= 0.4222) dis= 0.04342 next Energy= -7535.918323 (dE=-0.251E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753591331211E+04 0.28736E-02 -0.38977E+00 4544 0.144E+00 0.429E-01
DAV: 2 -0.753591927297E+04 -0.59609E-02 -0.78373E-02 5024 0.182E-01 0.284E-01
DAV: 3 -0.753591874114E+04 0.53183E-03 -0.19769E-03 5424 0.403E-02 0.165E-01
DAV: 4 -0.753591868217E+04 0.58973E-04 -0.13010E-03 5024 0.320E-02 0.427E-02
DAV: 5 -0.753591868200E+04 0.16397E-06 -0.24756E-04 5400 0.142E-02 0.228E-02
DAV: 6 -0.753591868144E+04 0.55952E-06 -0.67764E-05 5112 0.651E-03 0.110E-02
DAV: 7 -0.753591868024E+04 0.12082E-05 -0.66014E-06 2920 0.262E-03 0.590E-03
DAV: 8 -0.753591868021E+04 0.24389E-07 -0.39483E-06 3088 0.197E-03 0.243E-03
DAV: 9 -0.753591868029E+04 -0.75554E-07 -0.11970E-06 2576 0.947E-04 0.151E-03
DAV: 10 -0.753591868030E+04 -0.72760E-08 -0.32724E-07 2816 0.619E-04
159 F= -.75359187E+04 E0= -.75359374E+04 d E =-.251123E+00
curvature: -4.62 expect dE=-0.583E+01 dE for cont linesearch -0.524E-07
trial: gam= 1.06235 g(F)= 0.126E+01 g(S)= 0.000E+00 ort =-0.543E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.306E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753577193753E+04 0.14674E+00 -0.28072E+02 4544 0.122E+01 0.370E+00
DAV: 2 -0.753620989411E+04 -0.43796E+00 -0.57199E+00 5064 0.155E+00 0.240E+00
DAV: 3 -0.753617076277E+04 0.39131E-01 -0.14167E-01 5440 0.340E-01 0.141E+00
DAV: 4 -0.753616623501E+04 0.45278E-02 -0.95083E-02 5144 0.270E-01 0.379E-01
DAV: 5 -0.753616621713E+04 0.17885E-04 -0.20656E-02 5232 0.125E-01 0.210E-01
DAV: 6 -0.753616601004E+04 0.20709E-03 -0.48841E-03 5152 0.630E-02 0.105E-01
DAV: 7 -0.753616592678E+04 0.83256E-04 -0.95686E-04 5216 0.265E-02 0.590E-02
DAV: 8 -0.753616589440E+04 0.32378E-04 -0.25893E-04 5296 0.147E-02 0.185E-02
DAV: 9 -0.753616589731E+04 -0.29022E-05 -0.70237E-05 5232 0.706E-03 0.108E-02
DAV: 10 -0.753616589541E+04 0.18908E-05 -0.10785E-05 3376 0.367E-03
160 F= -.75361659E+04 E0= -.75361836E+04 d E =-.247215E+00
trial-energy change: -0.247215 1 .order -0.248056 -0.415867 -0.080245
step: 0.4104(harm= 0.4089) dis= 0.04543 next Energy= -7536.175659 (dE=-0.257E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753615256716E+04 0.13330E-01 -0.16671E+01 4544 0.297E+00 0.890E-01
DAV: 2 -0.753617802967E+04 -0.25463E-01 -0.33491E-01 5040 0.376E-01 0.583E-01
DAV: 3 -0.753617578664E+04 0.22430E-02 -0.82741E-03 5424 0.829E-02 0.337E-01
DAV: 4 -0.753617557683E+04 0.20980E-03 -0.54970E-03 5056 0.654E-02 0.889E-02
DAV: 5 -0.753617557034E+04 0.64972E-05 -0.10868E-03 5312 0.300E-02 0.497E-02
DAV: 6 -0.753617555885E+04 0.11485E-04 -0.28041E-04 5192 0.149E-02 0.252E-02
DAV: 7 -0.753617555303E+04 0.58223E-05 -0.50532E-05 5144 0.636E-03 0.145E-02
DAV: 8 -0.753617554966E+04 0.33699E-05 -0.13184E-05 3520 0.421E-03 0.467E-03
DAV: 9 -0.753617554922E+04 0.43499E-06 -0.68082E-06 3256 0.286E-03 0.310E-03
DAV: 10 -0.753617554872E+04 0.50871E-06 -0.26479E-06 2728 0.192E-03
161 F= -.75361755E+04 E0= -.75361928E+04 d E =-.256868E+00
curvature: -4.96 expect dE=-0.608E+01 dE for cont linesearch -0.604E-06
trial: gam= 0.97401 g(F)= 0.123E+01 g(S)= 0.000E+00 ort =-0.193E-02 (trialstep = 0.346E+00)
search vector abs. value= 0.303E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753599222295E+04 0.18333E+00 -0.30546E+02 4544 0.127E+01 0.386E+00
DAV: 2 -0.753647203517E+04 -0.47981E+00 -0.62182E+00 5032 0.162E+00 0.249E+00
DAV: 3 -0.753642987435E+04 0.42161E-01 -0.15471E-01 5432 0.350E-01 0.144E+00
DAV: 4 -0.753642493069E+04 0.49437E-02 -0.95386E-02 5160 0.276E-01 0.375E-01
DAV: 5 -0.753642507608E+04 -0.14538E-03 -0.19712E-02 5240 0.124E-01 0.207E-01
DAV: 6 -0.753642494367E+04 0.13241E-03 -0.50746E-03 5256 0.619E-02 0.105E-01
DAV: 7 -0.753642485008E+04 0.93586E-04 -0.85904E-04 5136 0.261E-02 0.610E-02
DAV: 8 -0.753642481600E+04 0.34079E-04 -0.28445E-04 5320 0.158E-02 0.192E-02
DAV: 9 -0.753642482117E+04 -0.51708E-05 -0.75170E-05 5224 0.688E-03 0.115E-02
DAV: 10 -0.753642481982E+04 0.13567E-05 -0.11325E-05 3456 0.356E-03
162 F= -.75364248E+04 E0= -.75364422E+04 d E =-.249271E+00
trial-energy change: -0.249271 1 .order -0.248984 -0.423394 -0.074574
step: 0.4201(harm= 0.4201) dis= 0.04580 next Energy= -7536.432504 (dE=-0.257E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753641318056E+04 0.11641E-01 -0.13969E+01 4544 0.273E+00 0.814E-01
DAV: 2 -0.753643471873E+04 -0.21538E-01 -0.28095E-01 5032 0.345E-01 0.530E-01
DAV: 3 -0.753643285335E+04 0.18654E-02 -0.70018E-03 5440 0.750E-02 0.303E-01
DAV: 4 -0.753643267819E+04 0.17516E-03 -0.42912E-03 5064 0.585E-02 0.777E-02
DAV: 5 -0.753643268197E+04 -0.37783E-05 -0.85386E-04 5352 0.262E-02 0.432E-02
DAV: 6 -0.753643267679E+04 0.51722E-05 -0.22554E-04 5224 0.129E-02 0.222E-02
DAV: 7 -0.753643267243E+04 0.43675E-05 -0.34660E-05 4368 0.543E-03 0.131E-02
DAV: 8 -0.753643267086E+04 0.15644E-05 -0.12356E-05 3432 0.356E-03 0.404E-03
DAV: 9 -0.753643267133E+04 -0.46939E-06 -0.47441E-06 3208 0.184E-03 0.248E-03
DAV: 10 -0.753643267133E+04 0.41036E-08 -0.99565E-07 2704 0.104E-03
163 F= -.75364327E+04 E0= -.75364500E+04 d E =-.257123E+00
curvature: -5.20 expect dE=-0.646E+01 dE for cont linesearch -0.124E-05
trial: gam= 1.01369 g(F)= 0.124E+01 g(S)= 0.000E+00 ort =-0.269E-02 (trialstep = 0.338E+00)
search vector abs. value= 0.323E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753624391563E+04 0.18876E+00 -0.30763E+02 4544 0.128E+01 0.387E+00
DAV: 2 -0.753672436701E+04 -0.48045E+00 -0.62497E+00 5024 0.162E+00 0.252E+00
DAV: 3 -0.753668137802E+04 0.42989E-01 -0.15446E-01 5440 0.353E-01 0.148E+00
DAV: 4 -0.753667578682E+04 0.55912E-02 -0.10044E-01 5152 0.282E-01 0.381E-01
DAV: 5 -0.753667587623E+04 -0.89414E-04 -0.18852E-02 5304 0.124E-01 0.201E-01
DAV: 6 -0.753667585412E+04 0.22111E-04 -0.57068E-03 5304 0.592E-02 0.950E-02
DAV: 7 -0.753667574757E+04 0.10655E-03 -0.54905E-04 5336 0.239E-02 0.482E-02
DAV: 8 -0.753667573792E+04 0.96518E-05 -0.28483E-04 5296 0.167E-02 0.229E-02
DAV: 9 -0.753667572974E+04 0.81839E-05 -0.64524E-05 5224 0.841E-03 0.142E-02
DAV: 10 -0.753667572130E+04 0.84348E-05 -0.27273E-05 4136 0.685E-03
164 F= -.75366757E+04 E0= -.75366940E+04 d E =-.243050E+00
trial-energy change: -0.243050 1 .order -0.242924 -0.419257 -0.066591
step: 0.4015(harm= 0.4015) dis= 0.04483 next Energy= -7536.681882 (dE=-0.249E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753666676217E+04 0.89676E-02 -0.10975E+01 4544 0.241E+00 0.720E-01
DAV: 2 -0.753668361412E+04 -0.16852E-01 -0.22044E-01 5016 0.305E-01 0.474E-01
DAV: 3 -0.753668212783E+04 0.14863E-02 -0.54922E-03 5400 0.670E-02 0.274E-01
DAV: 4 -0.753668195188E+04 0.17594E-03 -0.35003E-03 5056 0.532E-02 0.698E-02
DAV: 5 -0.753668194858E+04 0.32971E-05 -0.69063E-04 5456 0.244E-02 0.379E-02
DAV: 6 -0.753668194340E+04 0.51805E-05 -0.21008E-04 5328 0.121E-02 0.186E-02
DAV: 7 -0.753668193458E+04 0.88286E-05 -0.18234E-05 3648 0.599E-03 0.907E-03
DAV: 8 -0.753668192834E+04 0.62353E-05 -0.95185E-06 3568 0.646E-03 0.460E-03
DAV: 9 -0.753668192649E+04 0.18467E-05 -0.16806E-05 3752 0.421E-03 0.470E-03
DAV: 10 -0.753668192504E+04 0.14502E-05 -0.38388E-06 2744 0.233E-03
165 F= -.75366819E+04 E0= -.75367009E+04 d E =-.249254E+00
curvature: -5.23 expect dE=-0.607E+01 dE for cont linesearch -0.747E-07
trial: gam= 0.92648 g(F)= 0.116E+01 g(S)= 0.000E+00 ort =-0.680E-03 (trialstep = 0.351E+00)
search vector abs. value= 0.289E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753648822652E+04 0.19370E+00 -0.29650E+02 4544 0.125E+01 0.381E+00
DAV: 2 -0.753695145200E+04 -0.46323E+00 -0.60686E+00 5024 0.159E+00 0.248E+00
DAV: 3 -0.753691025797E+04 0.41194E-01 -0.15160E-01 5424 0.347E-01 0.146E+00
DAV: 4 -0.753690476147E+04 0.54965E-02 -0.98065E-02 5144 0.276E-01 0.382E-01
DAV: 5 -0.753690482057E+04 -0.59101E-04 -0.17810E-02 5232 0.119E-01 0.197E-01
DAV: 6 -0.753690478591E+04 0.34667E-04 -0.54069E-03 5328 0.565E-02 0.917E-02
DAV: 7 -0.753690468401E+04 0.10190E-03 -0.49915E-04 5368 0.220E-02 0.446E-02
DAV: 8 -0.753690468328E+04 0.72535E-06 -0.25283E-04 5232 0.142E-02 0.209E-02
DAV: 9 -0.753690467745E+04 0.58377E-05 -0.49521E-05 4840 0.659E-03 0.126E-02
DAV: 10 -0.753690467366E+04 0.37828E-05 -0.21409E-05 3864 0.488E-03
166 F= -.75369047E+04 E0= -.75369226E+04 d E =-.222749E+00
trial-energy change: -0.222749 1 .order -0.223985 -0.406760 -0.041210
step: 0.3909(harm= 0.3900) dis= 0.04062 next Energy= -7536.907048 (dE=-0.225E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753690158260E+04 0.30949E-02 -0.39462E+00 4544 0.145E+00 0.433E-01
DAV: 2 -0.753690762924E+04 -0.60466E-02 -0.79556E-02 5008 0.183E-01 0.284E-01
DAV: 3 -0.753690709012E+04 0.53912E-03 -0.19786E-03 5408 0.404E-02 0.164E-01
DAV: 4 -0.753690702706E+04 0.63063E-04 -0.12924E-03 5016 0.320E-02 0.423E-02
DAV: 5 -0.753690702553E+04 0.15227E-05 -0.24718E-04 5400 0.142E-02 0.224E-02
DAV: 6 -0.753690702347E+04 0.20648E-05 -0.69284E-05 5168 0.670E-03 0.108E-02
DAV: 7 -0.753690702035E+04 0.31202E-05 -0.57305E-06 3160 0.338E-03 0.527E-03
DAV: 8 -0.753690701828E+04 0.20641E-05 -0.38966E-06 3360 0.361E-03 0.281E-03
DAV: 9 -0.753690701774E+04 0.54506E-06 -0.54764E-06 2792 0.224E-03 0.283E-03
DAV: 10 -0.753690701713E+04 0.60492E-06 -0.11008E-06 2624 0.133E-03
167 F= -.75369070E+04 E0= -.75369244E+04 d E =-.225092E+00
curvature: -4.86 expect dE=-0.543E+01 dE for cont linesearch -0.167E-07
trial: gam= 0.96107 g(F)= 0.112E+01 g(S)= 0.000E+00 ort =-0.316E-03 (trialstep = 0.359E+00)
search vector abs. value= 0.278E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753671937048E+04 0.18765E+00 -0.30111E+02 4544 0.126E+01 0.384E+00
DAV: 2 -0.753718707372E+04 -0.46770E+00 -0.61195E+00 5032 0.161E+00 0.246E+00
DAV: 3 -0.753714565352E+04 0.41420E-01 -0.15578E-01 5432 0.351E-01 0.143E+00
DAV: 4 -0.753714108817E+04 0.45653E-02 -0.10191E-01 5176 0.280E-01 0.384E-01
DAV: 5 -0.753714120049E+04 -0.11231E-03 -0.28358E-02 5208 0.129E-01 0.218E-01
DAV: 6 -0.753714092912E+04 0.27136E-03 -0.53360E-03 5216 0.646E-02 0.110E-01
DAV: 7 -0.753714083422E+04 0.94900E-04 -0.11290E-03 5256 0.274E-02 0.623E-02
DAV: 8 -0.753714078972E+04 0.44506E-04 -0.28228E-04 5328 0.165E-02 0.198E-02
DAV: 9 -0.753714078859E+04 0.11264E-05 -0.91757E-05 5400 0.935E-03 0.122E-02
DAV: 10 -0.753714078438E+04 0.42091E-05 -0.22877E-05 4024 0.528E-03
168 F= -.75371408E+04 E0= -.75371569E+04 d E =-.233767E+00
trial-energy change: -0.233767 1 .order -0.233522 -0.400730 -0.066315
step: 0.4297(harm= 0.4297) dis= 0.04269 next Energy= -7537.147115 (dE=-0.240E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753713086633E+04 0.99223E-02 -0.11846E+01 4544 0.251E+00 0.752E-01
DAV: 2 -0.753714897163E+04 -0.18105E-01 -0.23825E-01 5024 0.317E-01 0.487E-01
DAV: 3 -0.753714738670E+04 0.15849E-02 -0.59975E-03 5424 0.698E-02 0.280E-01
DAV: 4 -0.753714723422E+04 0.15248E-03 -0.37509E-03 5080 0.556E-02 0.735E-02
DAV: 5 -0.753714723617E+04 -0.19445E-05 -0.83400E-04 5312 0.254E-02 0.421E-02
DAV: 6 -0.753714722594E+04 0.10226E-04 -0.20503E-04 5264 0.126E-02 0.215E-02
DAV: 7 -0.753714722090E+04 0.50373E-05 -0.38651E-05 4720 0.555E-03 0.125E-02
DAV: 8 -0.753714721730E+04 0.36077E-05 -0.97233E-06 3400 0.429E-03 0.412E-03
DAV: 9 -0.753714721647E+04 0.82256E-06 -0.68136E-06 3368 0.317E-03 0.294E-03
DAV: 10 -0.753714721599E+04 0.48330E-06 -0.34101E-06 2800 0.204E-03
169 F= -.75371472E+04 E0= -.75371628E+04 d E =-.240199E+00
curvature: -5.35 expect dE=-0.608E+01 dE for cont linesearch -0.113E-05
trial: gam= 1.01325 g(F)= 0.114E+01 g(S)= 0.000E+00 ort =-0.242E-02 (trialstep = 0.349E+00)
search vector abs. value= 0.297E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753693998260E+04 0.20723E+00 -0.30353E+02 4544 0.127E+01 0.385E+00
DAV: 2 -0.753741401286E+04 -0.47403E+00 -0.61911E+00 5032 0.162E+00 0.250E+00
DAV: 3 -0.753737187416E+04 0.42139E-01 -0.15954E-01 5440 0.356E-01 0.147E+00
DAV: 4 -0.753736648932E+04 0.53848E-02 -0.10746E-01 5152 0.290E-01 0.401E-01
DAV: 5 -0.753736646826E+04 0.21057E-04 -0.28696E-02 5232 0.136E-01 0.227E-01
DAV: 6 -0.753736617758E+04 0.29068E-03 -0.57117E-03 5240 0.681E-02 0.113E-01
DAV: 7 -0.753736608536E+04 0.92215E-04 -0.11157E-03 5232 0.283E-02 0.638E-02
DAV: 8 -0.753736603293E+04 0.52437E-04 -0.28571E-04 5320 0.179E-02 0.206E-02
DAV: 9 -0.753736602924E+04 0.36900E-05 -0.10642E-04 5464 0.105E-02 0.128E-02
DAV: 10 -0.753736602316E+04 0.60799E-05 -0.30536E-05 4504 0.603E-03
170 F= -.75373660E+04 E0= -.75373833E+04 d E =-.218807E+00
trial-energy change: -0.218807 1 .order -0.218437 -0.396273 -0.040600
step: 0.3892(harm= 0.3892) dis= 0.03964 next Energy= -7537.367970 (dE=-0.221E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753736285330E+04 0.31759E-02 -0.39578E+00 4544 0.145E+00 0.434E-01
DAV: 2 -0.753736892398E+04 -0.60707E-02 -0.79821E-02 5008 0.184E-01 0.285E-01
DAV: 3 -0.753736838275E+04 0.54124E-03 -0.20479E-03 5400 0.411E-02 0.166E-01
DAV: 4 -0.753736830284E+04 0.79910E-04 -0.13020E-03 5152 0.343E-02 0.459E-02
DAV: 5 -0.753736829550E+04 0.73411E-05 -0.33184E-04 5440 0.176E-02 0.273E-02
DAV: 6 -0.753736828517E+04 0.10327E-04 -0.92271E-05 5216 0.950E-03 0.144E-02
DAV: 7 -0.753736827779E+04 0.73777E-05 -0.16979E-05 3696 0.526E-03 0.890E-03
DAV: 8 -0.753736826555E+04 0.12246E-04 -0.37327E-06 3632 0.729E-03 0.501E-03
DAV: 9 -0.753736825853E+04 0.70132E-05 -0.18474E-05 4000 0.599E-03 0.467E-03
DAV: 10 -0.753736825357E+04 0.49631E-05 -0.10636E-05 3272 0.480E-03
171 F= -.75373683E+04 E0= -.75373866E+04 d E =-.221038E+00
curvature: -5.09 expect dE=-0.541E+01 dE for cont linesearch -0.144E-05
trial: gam= 0.92679 g(F)= 0.106E+01 g(S)= 0.000E+00 ort =-0.290E-02 (trialstep = 0.357E+00)
search vector abs. value= 0.266E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753716857143E+04 0.19969E+00 -0.28524E+02 4544 0.123E+01 0.374E+00
DAV: 2 -0.753761676974E+04 -0.44820E+00 -0.58499E+00 5008 0.157E+00 0.242E+00
DAV: 3 -0.753757734940E+04 0.39420E-01 -0.14699E-01 5432 0.340E-01 0.142E+00
DAV: 4 -0.753757246606E+04 0.48833E-02 -0.94094E-02 5136 0.273E-01 0.382E-01
DAV: 5 -0.753757247140E+04 -0.53405E-05 -0.19421E-02 5240 0.124E-01 0.210E-01
DAV: 6 -0.753757229699E+04 0.17440E-03 -0.52101E-03 5272 0.634E-02 0.105E-01
DAV: 7 -0.753757220131E+04 0.95683E-04 -0.94416E-04 5136 0.272E-02 0.600E-02
DAV: 8 -0.753757216364E+04 0.37668E-04 -0.27375E-04 5336 0.157E-02 0.194E-02
DAV: 9 -0.753757216535E+04 -0.17096E-05 -0.78308E-05 5256 0.775E-03 0.114E-02
DAV: 10 -0.753757216229E+04 0.30657E-05 -0.13651E-05 3488 0.422E-03
172 F= -.75375722E+04 E0= -.75375911E+04 d E =-.203909E+00
trial-energy change: -0.203909 1 .order -0.205358 -0.378418 -0.032298
step: 0.3915(harm= 0.3906) dis= 0.03783 next Energy= -7537.573711 (dE=-0.205E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753757003629E+04 0.21291E-02 -0.26268E+00 4544 0.118E+00 0.354E-01
DAV: 2 -0.753757409082E+04 -0.40545E-02 -0.53104E-02 4976 0.150E-01 0.231E-01
DAV: 3 -0.753757372969E+04 0.36113E-03 -0.13289E-03 5392 0.328E-02 0.133E-01
DAV: 4 -0.753757368791E+04 0.41782E-04 -0.86216E-04 5040 0.262E-02 0.356E-02
DAV: 5 -0.753757368548E+04 0.24263E-05 -0.17335E-04 5376 0.123E-02 0.201E-02
DAV: 6 -0.753757368290E+04 0.25884E-05 -0.50651E-05 4856 0.647E-03 0.104E-02
DAV: 7 -0.753757368100E+04 0.18950E-05 -0.84226E-06 3040 0.311E-03 0.617E-03
DAV: 8 -0.753757367883E+04 0.21714E-05 -0.25746E-06 3280 0.319E-03 0.252E-03
DAV: 9 -0.753757367766E+04 0.11711E-05 -0.34722E-06 2992 0.273E-03 0.214E-03
DAV: 10 -0.753757367705E+04 0.61173E-06 -0.26038E-06 2752 0.192E-03
173 F= -.75375737E+04 E0= -.75375931E+04 d E =-.205423E+00
curvature: -4.89 expect dE=-0.512E+01 dE for cont linesearch -0.963E-07
trial: gam= 0.97479 g(F)= 0.105E+01 g(S)= 0.000E+00 ort =-0.723E-03 (trialstep = 0.364E+00)
search vector abs. value= 0.263E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753738128718E+04 0.19239E+00 -0.29308E+02 4544 0.125E+01 0.379E+00
DAV: 2 -0.753783756062E+04 -0.45627E+00 -0.59553E+00 4976 0.158E+00 0.243E+00
DAV: 3 -0.753779702986E+04 0.40531E-01 -0.14856E-01 5448 0.344E-01 0.141E+00
DAV: 4 -0.753779214025E+04 0.48896E-02 -0.93160E-02 5176 0.276E-01 0.365E-01
DAV: 5 -0.753779229177E+04 -0.15153E-03 -0.18493E-02 5208 0.119E-01 0.200E-01
DAV: 6 -0.753779218973E+04 0.10204E-03 -0.52416E-03 5320 0.592E-02 0.980E-02
DAV: 7 -0.753779208136E+04 0.10837E-03 -0.69473E-04 5240 0.254E-02 0.582E-02
DAV: 8 -0.753779202403E+04 0.57328E-04 -0.28309E-04 5360 0.192E-02 0.223E-02
DAV: 9 -0.753779200909E+04 0.14942E-04 -0.10244E-04 5608 0.114E-02 0.154E-02
DAV: 10 -0.753779199333E+04 0.15759E-04 -0.41555E-05 5104 0.840E-03 0.913E-03
DAV: 11 -0.753779197473E+04 0.18602E-04 -0.33509E-06 3608 0.845E-03 0.700E-03
DAV: 12 -0.753779194823E+04 0.26497E-04 -0.13168E-05 4176 0.126E-02 0.574E-03
DAV: 13 -0.753779192029E+04 0.27935E-04 -0.46393E-05 5432 0.173E-02 0.480E-03
DAV: 14 -0.753779190525E+04 0.15044E-04 -0.72946E-05 5712 0.177E-02 0.453E-03
DAV: 15 -0.753779191390E+04 -0.86479E-05 -0.11511E-04 4992 0.783E-03 0.908E-03
DAV: 16 -0.753779191391E+04 -0.92841E-08 -0.34995E-06 2840 0.125E-03
174 F= -.75377919E+04 E0= -.75378080E+04 d E =-.218237E+00
trial-energy change: -0.218237 1 .order -0.218010 -0.380621 -0.055399
step: 0.4261(harm= 0.4261) dis= 0.04104 next Energy= -7537.796405 (dE=-0.223E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753778481897E+04 0.70949E-02 -0.85089E+00 4544 0.212E+00 0.638E-01
DAV: 2 -0.753779786853E+04 -0.13050E-01 -0.17137E-01 5000 0.269E-01 0.414E-01
DAV: 3 -0.753779672168E+04 0.11469E-02 -0.42757E-03 5424 0.586E-02 0.237E-01
DAV: 4 -0.753779660463E+04 0.11705E-03 -0.26741E-03 5064 0.466E-02 0.604E-02
DAV: 5 -0.753779660670E+04 -0.20686E-05 -0.52053E-04 5288 0.200E-02 0.332E-02
DAV: 6 -0.753779660424E+04 0.24575E-05 -0.14541E-04 5280 0.959E-03 0.161E-02
DAV: 7 -0.753779660109E+04 0.31466E-05 -0.14820E-05 3072 0.395E-03 0.916E-03
DAV: 8 -0.753779660026E+04 0.83703E-06 -0.89509E-06 3096 0.319E-03 0.348E-03
DAV: 9 -0.753779660021E+04 0.45140E-07 -0.30922E-06 2632 0.166E-03 0.243E-03
DAV: 10 -0.753779659998E+04 0.22847E-06 -0.87018E-07 2688 0.116E-03
175 F= -.75377966E+04 E0= -.75378124E+04 d E =-.222923E+00
curvature: -5.36 expect dE=-0.603E+01 dE for cont linesearch -0.871E-07
trial: gam= 1.06804 g(F)= 0.112E+01 g(S)= 0.000E+00 ort =-0.654E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.311E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753764442204E+04 0.15218E+00 -0.26350E+02 4552 0.118E+01 0.358E+00
DAV: 2 -0.753805185085E+04 -0.40743E+00 -0.53361E+00 4960 0.150E+00 0.233E+00
DAV: 3 -0.753801491647E+04 0.36934E-01 -0.13394E-01 5448 0.329E-01 0.136E+00
DAV: 4 -0.753801047909E+04 0.44374E-02 -0.89524E-02 5136 0.269E-01 0.362E-01
DAV: 5 -0.753801046764E+04 0.11453E-04 -0.18622E-02 5280 0.120E-01 0.203E-01
DAV: 6 -0.753801033584E+04 0.13180E-03 -0.50961E-03 5216 0.608E-02 0.992E-02
DAV: 7 -0.753801025332E+04 0.82521E-04 -0.78455E-04 5152 0.251E-02 0.581E-02
DAV: 8 -0.753801021935E+04 0.33972E-04 -0.27321E-04 5280 0.161E-02 0.186E-02
DAV: 9 -0.753801022158E+04 -0.22310E-05 -0.71891E-05 5256 0.765E-03 0.114E-02
DAV: 10 -0.753801021885E+04 0.27243E-05 -0.15551E-05 3584 0.451E-03
176 F= -.75380102E+04 E0= -.75380269E+04 d E =-.213619E+00
trial-energy change: -0.213619 1 .order -0.213688 -0.357610 -0.069765
step: 0.3953(harm= 0.3953) dis= 0.04141 next Energy= -7538.018742 (dE=-0.222E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753799733640E+04 0.12885E-01 -0.15487E+01 4552 0.286E+00 0.858E-01
DAV: 2 -0.753802096940E+04 -0.23633E-01 -0.31093E-01 4968 0.361E-01 0.562E-01
DAV: 3 -0.753801884385E+04 0.21256E-02 -0.77593E-03 5424 0.798E-02 0.325E-01
DAV: 4 -0.753801861265E+04 0.23119E-03 -0.51679E-03 5096 0.648E-02 0.859E-02
DAV: 5 -0.753801860738E+04 0.52745E-05 -0.10617E-03 5368 0.296E-02 0.491E-02
DAV: 6 -0.753801859665E+04 0.10723E-04 -0.29647E-04 5240 0.150E-02 0.247E-02
DAV: 7 -0.753801858969E+04 0.69604E-05 -0.46643E-05 5104 0.656E-03 0.146E-02
DAV: 8 -0.753801858403E+04 0.56676E-05 -0.13296E-05 3592 0.542E-03 0.497E-03
DAV: 9 -0.753801858225E+04 0.17795E-05 -0.97860E-06 3456 0.403E-03 0.378E-03
DAV: 10 -0.753801858107E+04 0.11803E-05 -0.55037E-06 2952 0.275E-03
177 F= -.75380186E+04 E0= -.75380360E+04 d E =-.221981E+00
curvature: -5.47 expect dE=-0.598E+01 dE for cont linesearch -0.500E-06
trial: gam= 0.96420 g(F)= 0.109E+01 g(S)= 0.000E+00 ort =-0.169E-02 (trialstep = 0.334E+00)
search vector abs. value= 0.300E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753782706750E+04 0.19151E+00 -0.28084E+02 4552 0.122E+01 0.371E+00
DAV: 2 -0.753826340015E+04 -0.43633E+00 -0.57343E+00 4976 0.155E+00 0.241E+00
DAV: 3 -0.753822390970E+04 0.39490E-01 -0.14577E-01 5408 0.341E-01 0.142E+00
DAV: 4 -0.753821913778E+04 0.47719E-02 -0.97244E-02 5152 0.276E-01 0.391E-01
DAV: 5 -0.753821903110E+04 0.10669E-03 -0.22656E-02 5208 0.128E-01 0.218E-01
DAV: 6 -0.753821877373E+04 0.25736E-03 -0.53976E-03 5240 0.662E-02 0.107E-01
DAV: 7 -0.753821867711E+04 0.96625E-04 -0.10097E-03 5232 0.276E-02 0.607E-02
DAV: 8 -0.753821862424E+04 0.52866E-04 -0.26810E-04 5344 0.174E-02 0.195E-02
DAV: 9 -0.753821861612E+04 0.81242E-05 -0.99067E-05 5448 0.106E-02 0.126E-02
DAV: 10 -0.753821860776E+04 0.83610E-05 -0.32127E-05 4632 0.636E-03
178 F= -.75382186E+04 E0= -.75382374E+04 d E =-.200027E+00
trial-energy change: -0.200027 1 .order -0.201866 -0.364203 -0.039528
step: 0.3758(harm= 0.3742) dis= 0.03865 next Energy= -7538.221106 (dE=-0.203E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753821492998E+04 0.36861E-02 -0.45021E+00 4544 0.154E+00 0.463E-01
DAV: 2 -0.753822178583E+04 -0.68558E-02 -0.90661E-02 4976 0.195E-01 0.303E-01
DAV: 3 -0.753822115512E+04 0.63070E-03 -0.23180E-03 5392 0.439E-02 0.175E-01
DAV: 4 -0.753822107190E+04 0.83222E-04 -0.15023E-03 5112 0.363E-02 0.496E-02
DAV: 5 -0.753822105978E+04 0.12121E-04 -0.36160E-04 5408 0.186E-02 0.295E-02
DAV: 6 -0.753822104622E+04 0.13558E-04 -0.10813E-04 5256 0.105E-02 0.153E-02
DAV: 7 -0.753822103640E+04 0.98282E-05 -0.20988E-05 4096 0.595E-03 0.968E-03
DAV: 8 -0.753822102005E+04 0.16348E-04 -0.48776E-06 3728 0.819E-03 0.587E-03
DAV: 9 -0.753822101025E+04 0.98007E-05 -0.24058E-05 4304 0.680E-03 0.553E-03
DAV: 10 -0.753822100368E+04 0.65701E-05 -0.13624E-05 3376 0.524E-03
179 F= -.75382210E+04 E0= -.75382410E+04 d E =-.202423E+00
curvature: -5.14 expect dE=-0.525E+01 dE for cont linesearch -0.883E-06
trial: gam= 0.92123 g(F)= 0.102E+01 g(S)= 0.000E+00 ort =-0.227E-02 (trialstep = 0.342E+00)
search vector abs. value= 0.265E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753805224508E+04 0.16877E+00 -0.26353E+02 4552 0.118E+01 0.359E+00
DAV: 2 -0.753846114332E+04 -0.40890E+00 -0.53634E+00 4992 0.151E+00 0.231E+00
DAV: 3 -0.753842418450E+04 0.36959E-01 -0.13794E-01 5416 0.329E-01 0.134E+00
DAV: 4 -0.753841977535E+04 0.44091E-02 -0.85339E-02 5176 0.267E-01 0.358E-01
DAV: 5 -0.753841986182E+04 -0.86466E-04 -0.17865E-02 5200 0.118E-01 0.202E-01
DAV: 6 -0.753841969659E+04 0.16523E-03 -0.48557E-03 5296 0.607E-02 0.101E-01
DAV: 7 -0.753841958502E+04 0.11157E-03 -0.82825E-04 5184 0.263E-02 0.595E-02
DAV: 8 -0.753841951315E+04 0.71877E-04 -0.24919E-04 5416 0.193E-02 0.207E-02
DAV: 9 -0.753841949319E+04 0.19954E-04 -0.11570E-04 5688 0.131E-02 0.147E-02
DAV: 10 -0.753841947634E+04 0.16850E-04 -0.54071E-05 5200 0.906E-03 0.101E-02
DAV: 11 -0.753841945447E+04 0.21873E-04 -0.22614E-06 3528 0.841E-03 0.765E-03
DAV: 12 -0.753841941537E+04 0.39097E-04 -0.14819E-05 4264 0.153E-02 0.670E-03
DAV: 13 -0.753841938070E+04 0.34674E-04 -0.73439E-05 5720 0.180E-02 0.612E-03
DAV: 14 -0.753841935999E+04 0.20712E-04 -0.81376E-05 5872 0.178E-02 0.607E-03
DAV: 15 -0.753841935922E+04 0.76593E-06 -0.99826E-05 5432 0.120E-02
180 F= -.75384194E+04 E0= -.75384354E+04 d E =-.198356E+00
trial-energy change: -0.198356 1 .order -0.198032 -0.349178 -0.046886
step: 0.3951(harm= 0.3951) dis= 0.03817 next Energy= -7538.422671 (dE=-0.202E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753841423711E+04 0.51229E-02 -0.63424E+00 4552 0.183E+00 0.551E-01
DAV: 2 -0.753842392591E+04 -0.96888E-02 -0.12791E-01 4968 0.233E-01 0.358E-01
DAV: 3 -0.753842305645E+04 0.86946E-03 -0.32687E-03 5416 0.510E-02 0.205E-01
DAV: 4 -0.753842296465E+04 0.91805E-04 -0.20260E-03 5072 0.409E-02 0.533E-02
DAV: 5 -0.753842296629E+04 -0.16411E-05 -0.40752E-04 5312 0.178E-02 0.298E-02
DAV: 6 -0.753842296337E+04 0.29119E-05 -0.11270E-04 5192 0.881E-03 0.147E-02
DAV: 7 -0.753842296073E+04 0.26455E-05 -0.13348E-05 3048 0.367E-03 0.872E-03
DAV: 8 -0.753842295936E+04 0.13718E-05 -0.63749E-06 3104 0.309E-03 0.286E-03
DAV: 9 -0.753842295919E+04 0.16802E-06 -0.31588E-06 2696 0.185E-03 0.216E-03
DAV: 10 -0.753842295892E+04 0.27279E-06 -0.98482E-07 2640 0.124E-03
181 F= -.75384230E+04 E0= -.75384386E+04 d E =-.201955E+00
curvature: -5.13 expect dE=-0.510E+01 dE for cont linesearch -0.656E-07
trial: gam= 0.96381 g(F)= 0.996E+00 g(S)= 0.000E+00 ort =-0.582E-03 (trialstep = 0.353E+00)
search vector abs. value= 0.256E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753823880775E+04 0.18415E+00 -0.27009E+02 4552 0.120E+01 0.363E+00
DAV: 2 -0.753865735730E+04 -0.41855E+00 -0.54849E+00 5000 0.152E+00 0.235E+00
DAV: 3 -0.753861867665E+04 0.38681E-01 -0.13776E-01 5416 0.332E-01 0.137E+00
DAV: 4 -0.753861396718E+04 0.47095E-02 -0.90811E-02 5112 0.271E-01 0.358E-01
DAV: 5 -0.753861399237E+04 -0.25188E-04 -0.17254E-02 5288 0.116E-01 0.195E-01
DAV: 6 -0.753861394970E+04 0.42675E-04 -0.53291E-03 5296 0.566E-02 0.915E-02
DAV: 7 -0.753861384864E+04 0.10106E-03 -0.50249E-04 5360 0.221E-02 0.430E-02
DAV: 8 -0.753861385595E+04 -0.73038E-05 -0.24313E-04 5224 0.133E-02 0.203E-02
DAV: 9 -0.753861385252E+04 0.34223E-05 -0.34044E-05 4368 0.566E-03 0.121E-02
DAV: 10 -0.753861385159E+04 0.93121E-06 -0.22553E-05 3944 0.447E-03
182 F= -.75386139E+04 E0= -.75386296E+04 d E =-.190893E+00
trial-energy change: -0.190893 1 .order -0.190325 -0.350909 -0.029742
step: 0.3853(harm= 0.3853) dis= 0.03664 next Energy= -7538.614662 (dE=-0.192E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753861202642E+04 0.18261E-02 -0.23178E+00 4544 0.111E+00 0.331E-01
DAV: 2 -0.753861557500E+04 -0.35486E-02 -0.46588E-02 4968 0.140E-01 0.217E-01
DAV: 3 -0.753861525072E+04 0.32427E-03 -0.11714E-03 5392 0.307E-02 0.125E-01
DAV: 4 -0.753861521426E+04 0.36464E-04 -0.76062E-04 5144 0.247E-02 0.322E-02
DAV: 5 -0.753861521454E+04 -0.28449E-06 -0.14697E-04 5376 0.108E-02 0.177E-02
DAV: 6 -0.753861521414E+04 0.40885E-06 -0.42085E-05 4672 0.510E-03 0.842E-03
DAV: 7 -0.753861521333E+04 0.80169E-06 -0.40654E-06 2912 0.210E-03 0.420E-03
DAV: 8 -0.753861521342E+04 -0.83324E-07 -0.25219E-06 3168 0.151E-03 0.185E-03
DAV: 9 -0.753861521345E+04 -0.33790E-07 -0.64400E-07 2552 0.730E-04 0.125E-03
DAV: 10 -0.753861521347E+04 -0.15221E-07 -0.22658E-07 2824 0.566E-04
183 F= -.75386152E+04 E0= -.75386310E+04 d E =-.192255E+00
curvature: -4.96 expect dE=-0.511E+01 dE for cont linesearch -0.175E-06
trial: gam= 1.02412 g(F)= 0.103E+01 g(S)= 0.000E+00 ort =-0.949E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.279E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753844642547E+04 0.16879E+00 -0.25576E+02 4544 0.116E+01 0.353E+00
DAV: 2 -0.753884337862E+04 -0.39695E+00 -0.51990E+00 4984 0.147E+00 0.230E+00
DAV: 3 -0.753880699911E+04 0.36380E-01 -0.12905E-01 5416 0.321E-01 0.135E+00
DAV: 4 -0.753880220249E+04 0.47966E-02 -0.85596E-02 5112 0.260E-01 0.352E-01
DAV: 5 -0.753880218797E+04 0.14516E-04 -0.15669E-02 5280 0.112E-01 0.187E-01
DAV: 6 -0.753880215744E+04 0.30535E-04 -0.50182E-03 5288 0.547E-02 0.870E-02
DAV: 7 -0.753880205908E+04 0.98357E-04 -0.45926E-04 5504 0.213E-02 0.395E-02
DAV: 8 -0.753880206429E+04 -0.52098E-05 -0.21134E-04 5232 0.126E-02 0.190E-02
DAV: 9 -0.753880205909E+04 0.51994E-05 -0.32598E-05 4296 0.592E-03 0.114E-02
DAV: 10 -0.753880205666E+04 0.24290E-05 -0.21749E-05 3920 0.466E-03
184 F= -.75388021E+04 E0= -.75388187E+04 d E =-.186843E+00
trial-energy change: -0.186843 1 .order -0.188729 -0.339735 -0.037724
step: 0.3728(harm= 0.3710) dis= 0.03709 next Energy= -7538.804513 (dE=-0.189E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753879853414E+04 0.35250E-02 -0.43528E+00 4544 0.152E+00 0.454E-01
DAV: 2 -0.753880517194E+04 -0.66378E-02 -0.87143E-02 4968 0.191E-01 0.298E-01
DAV: 3 -0.753880455686E+04 0.61508E-03 -0.21567E-03 5392 0.420E-02 0.171E-01
DAV: 4 -0.753880448632E+04 0.70544E-04 -0.14420E-03 5080 0.337E-02 0.442E-02
DAV: 5 -0.753880448345E+04 0.28683E-05 -0.26855E-04 5416 0.150E-02 0.241E-02
DAV: 6 -0.753880448199E+04 0.14595E-05 -0.83907E-05 5200 0.733E-03 0.116E-02
DAV: 7 -0.753880447922E+04 0.27731E-05 -0.67924E-06 3136 0.332E-03 0.551E-03
DAV: 8 -0.753880447804E+04 0.11745E-05 -0.46079E-06 3328 0.320E-03 0.279E-03
DAV: 9 -0.753880447769E+04 0.34735E-06 -0.38246E-06 2736 0.194E-03 0.245E-03
DAV: 10 -0.753880447731E+04 0.38411E-06 -0.93078E-07 2696 0.121E-03
185 F= -.75388045E+04 E0= -.75388215E+04 d E =-.189264E+00
curvature: -5.01 expect dE=-0.491E+01 dE for cont linesearch -0.858E-07
trial: gam= 0.93662 g(F)= 0.979E+00 g(S)= 0.000E+00 ort =-0.691E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.254E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753864353895E+04 0.16094E+00 -0.24602E+02 4544 0.114E+01 0.347E+00
DAV: 2 -0.753902463082E+04 -0.38109E+00 -0.49941E+00 5008 0.145E+00 0.223E+00
DAV: 3 -0.753898978452E+04 0.34846E-01 -0.12686E-01 5432 0.318E-01 0.129E+00
DAV: 4 -0.753898560541E+04 0.41791E-02 -0.79819E-02 5104 0.254E-01 0.338E-01
DAV: 5 -0.753898574773E+04 -0.14232E-03 -0.16540E-02 5208 0.111E-01 0.191E-01
DAV: 6 -0.753898562418E+04 0.12354E-03 -0.44295E-03 5264 0.567E-02 0.946E-02
DAV: 7 -0.753898554537E+04 0.78814E-04 -0.72189E-04 5096 0.234E-02 0.554E-02
DAV: 8 -0.753898551397E+04 0.31401E-04 -0.24585E-04 5328 0.153E-02 0.177E-02
DAV: 9 -0.753898551634E+04 -0.23759E-05 -0.66847E-05 5264 0.736E-03 0.111E-02
DAV: 10 -0.753898551394E+04 0.24023E-05 -0.14378E-05 3488 0.429E-03
186 F= -.75389855E+04 E0= -.75390010E+04 d E =-.181037E+00
trial-energy change: -0.181037 1 .order -0.181276 -0.331110 -0.031442
step: 0.3739(harm= 0.3739) dis= 0.03567 next Energy= -7538.987403 (dE=-0.183E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753898342963E+04 0.20867E-02 -0.27090E+00 4544 0.120E+00 0.359E-01
DAV: 2 -0.753898755980E+04 -0.41302E-02 -0.54340E-02 4968 0.152E-01 0.233E-01
DAV: 3 -0.753898718297E+04 0.37683E-03 -0.13736E-03 5400 0.334E-02 0.133E-01
DAV: 4 -0.753898714201E+04 0.40967E-04 -0.86020E-04 5184 0.267E-02 0.342E-02
DAV: 5 -0.753898714289E+04 -0.88254E-06 -0.17946E-04 5288 0.118E-02 0.197E-02
DAV: 6 -0.753898714127E+04 0.16151E-05 -0.47561E-05 4864 0.593E-03 0.988E-03
DAV: 7 -0.753898714015E+04 0.11206E-05 -0.70300E-06 2952 0.258E-03 0.587E-03
DAV: 8 -0.753898713947E+04 0.68059E-06 -0.27298E-06 3272 0.222E-03 0.192E-03
DAV: 9 -0.753898713941E+04 0.64290E-07 -0.16412E-06 2864 0.144E-03 0.147E-03
DAV: 10 -0.753898713932E+04 0.87311E-07 -0.64029E-07 2672 0.960E-04
187 F= -.75389871E+04 E0= -.75390023E+04 d E =-.182662E+00
curvature: -4.86 expect dE=-0.429E+01 dE for cont linesearch -0.244E-07
trial: gam= 0.89434 g(F)= 0.882E+00 g(S)= 0.000E+00 ort =-0.358E-03 (trialstep = 0.346E+00)
search vector abs. value= 0.212E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753885651546E+04 0.13062E+00 -0.21248E+02 4544 0.106E+01 0.323E+00
DAV: 2 -0.753918629937E+04 -0.32978E+00 -0.43195E+00 4976 0.135E+00 0.208E+00
DAV: 3 -0.753915616677E+04 0.30133E-01 -0.11169E-01 5400 0.295E-01 0.120E+00
DAV: 4 -0.753915242255E+04 0.37442E-02 -0.68752E-02 5136 0.236E-01 0.314E-01
DAV: 5 -0.753915250307E+04 -0.80520E-04 -0.13641E-02 5280 0.102E-01 0.174E-01
DAV: 6 -0.753915243013E+04 0.72943E-04 -0.39696E-03 5296 0.511E-02 0.840E-02
DAV: 7 -0.753915236253E+04 0.67602E-04 -0.49148E-04 5144 0.204E-02 0.487E-02
DAV: 8 -0.753915234323E+04 0.19298E-04 -0.21902E-04 5264 0.137E-02 0.174E-02
DAV: 9 -0.753915234480E+04 -0.15689E-05 -0.45839E-05 5072 0.566E-03 0.103E-02
DAV: 10 -0.753915234344E+04 0.13600E-05 -0.11229E-05 3480 0.348E-03
188 F= -.75391523E+04 E0= -.75391668E+04 d E =-.165204E+00
trial-energy change: -0.165204 1 .order -0.164183 -0.304518 -0.023847
step: 0.3742(harm= 0.3749) dis= 0.03276 next Energy= -7539.153334 (dE=-0.166E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753915129139E+04 0.10534E-02 -0.14643E+00 4544 0.881E-01 0.265E-01
DAV: 2 -0.753915354410E+04 -0.22527E-02 -0.29556E-02 4976 0.111E-01 0.173E-01
DAV: 3 -0.753915334012E+04 0.20398E-03 -0.75692E-04 5360 0.245E-02 0.990E-02
DAV: 4 -0.753915331643E+04 0.23686E-04 -0.46965E-04 5144 0.194E-02 0.255E-02
DAV: 5 -0.753915331692E+04 -0.48795E-06 -0.93686E-05 5272 0.849E-03 0.143E-02
DAV: 6 -0.753915331632E+04 0.60067E-06 -0.25217E-05 3736 0.420E-03 0.677E-03
DAV: 7 -0.753915331600E+04 0.31793E-06 -0.40546E-06 2664 0.182E-03 0.395E-03
DAV: 8 -0.753915331588E+04 0.12154E-06 -0.15613E-06 3016 0.126E-03 0.140E-03
DAV: 9 -0.753915331593E+04 -0.54686E-07 -0.54255E-07 2568 0.648E-04 0.856E-04
DAV: 10 -0.753915331594E+04 -0.95461E-08 -0.13616E-07 2648 0.403E-04
189 F= -.75391533E+04 E0= -.75391677E+04 d E =-.166177E+00
curvature: -4.51 expect dE=-0.422E+01 dE for cont linesearch -0.958E-07
trial: gam= 1.05454 g(F)= 0.936E+00 g(S)= 0.000E+00 ort =-0.671E-03 (trialstep = 0.304E+00)
search vector abs. value= 0.245E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753906316202E+04 0.90154E-01 -0.18776E+02 4544 0.997E+00 0.303E+00
DAV: 2 -0.753935285078E+04 -0.28969E+00 -0.38038E+00 4976 0.126E+00 0.196E+00
DAV: 3 -0.753932655190E+04 0.26299E-01 -0.95720E-02 5400 0.275E-01 0.114E+00
DAV: 4 -0.753932329812E+04 0.32538E-02 -0.61569E-02 5088 0.220E-01 0.296E-01
DAV: 5 -0.753932326678E+04 0.31349E-04 -0.11434E-02 5344 0.965E-02 0.158E-01
DAV: 6 -0.753932324258E+04 0.24195E-04 -0.35228E-03 5296 0.465E-02 0.750E-02
DAV: 7 -0.753932318025E+04 0.62328E-04 -0.35216E-04 5272 0.182E-02 0.399E-02
DAV: 8 -0.753932317250E+04 0.77530E-05 -0.17772E-04 5256 0.121E-02 0.168E-02
DAV: 9 -0.753932317093E+04 0.15704E-05 -0.31769E-05 4424 0.511E-03 0.100E-02
DAV: 10 -0.753932316923E+04 0.16974E-05 -0.12737E-05 3488 0.367E-03
190 F= -.75393232E+04 E0= -.75393379E+04 d E =-.169853E+00
trial-energy change: -0.169853 1 .order -0.170800 -0.284154 -0.057445
step: 0.3833(harm= 0.3808) dis= 0.03623 next Energy= -7539.330668 (dE=-0.177E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753931306334E+04 0.10108E-01 -0.12857E+01 4544 0.261E+00 0.786E-01
DAV: 2 -0.753933261839E+04 -0.19555E-01 -0.25746E-01 4936 0.329E-01 0.511E-01
DAV: 3 -0.753933085071E+04 0.17677E-02 -0.65387E-03 5368 0.723E-02 0.292E-01
DAV: 4 -0.753933065736E+04 0.19335E-03 -0.41860E-03 5032 0.573E-02 0.758E-02
DAV: 5 -0.753933065143E+04 0.59331E-05 -0.78208E-04 5392 0.253E-02 0.412E-02
DAV: 6 -0.753933064938E+04 0.20448E-05 -0.23610E-04 5320 0.121E-02 0.199E-02
DAV: 7 -0.753933064486E+04 0.45239E-05 -0.22862E-05 3616 0.481E-03 0.109E-02
DAV: 8 -0.753933064404E+04 0.81238E-06 -0.13221E-05 3416 0.351E-03 0.426E-03
DAV: 9 -0.753933064409E+04 -0.43598E-07 -0.35627E-06 2888 0.166E-03 0.271E-03
DAV: 10 -0.753933064395E+04 0.13708E-06 -0.10467E-06 2848 0.115E-03
191 F= -.75393306E+04 E0= -.75393455E+04 d E =-.177328E+00
curvature: -4.99 expect dE=-0.462E+01 dE for cont linesearch -0.655E-07
trial: gam= 0.98400 g(F)= 0.926E+00 g(S)= 0.000E+00 ort =-0.567E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.247E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753921961703E+04 0.11103E+00 -0.20543E+02 4544 0.104E+01 0.319E+00
DAV: 2 -0.753953484452E+04 -0.31523E+00 -0.41464E+00 4984 0.133E+00 0.204E+00
DAV: 3 -0.753950614811E+04 0.28696E-01 -0.10652E-01 5400 0.291E-01 0.118E+00
DAV: 4 -0.753950282684E+04 0.33213E-02 -0.66057E-02 5104 0.227E-01 0.305E-01
DAV: 5 -0.753950284210E+04 -0.15257E-04 -0.12100E-02 5320 0.983E-02 0.163E-01
DAV: 6 -0.753950283651E+04 0.55930E-05 -0.37464E-03 5296 0.470E-02 0.772E-02
DAV: 7 -0.753950276308E+04 0.73428E-04 -0.34101E-04 5424 0.186E-02 0.367E-02
DAV: 8 -0.753950276956E+04 -0.64806E-05 -0.18470E-04 5272 0.114E-02 0.174E-02
DAV: 9 -0.753950276730E+04 0.22589E-05 -0.25529E-05 3888 0.471E-03 0.104E-02
DAV: 10 -0.753950276681E+04 0.48857E-06 -0.16917E-05 3712 0.386E-03
192 F= -.75395028E+04 E0= -.75395181E+04 d E =-.172123E+00
trial-energy change: -0.172123 1 .order -0.172054 -0.293989 -0.050118
step: 0.3832(harm= 0.3832) dis= 0.03643 next Energy= -7539.507847 (dE=-0.177E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753949609509E+04 0.66722E-02 -0.86796E+00 4544 0.215E+00 0.648E-01
DAV: 2 -0.753950924368E+04 -0.13149E-01 -0.17351E-01 4960 0.271E-01 0.419E-01
DAV: 3 -0.753950805779E+04 0.11859E-02 -0.44688E-03 5360 0.598E-02 0.238E-01
DAV: 4 -0.753950793696E+04 0.12083E-03 -0.27606E-03 5088 0.464E-02 0.613E-02
DAV: 5 -0.753950793495E+04 0.20017E-05 -0.50795E-04 5368 0.202E-02 0.330E-02
DAV: 6 -0.753950793474E+04 0.21039E-06 -0.15212E-04 5280 0.949E-03 0.159E-02
DAV: 7 -0.753950793165E+04 0.30972E-05 -0.12678E-05 3160 0.380E-03 0.813E-03
DAV: 8 -0.753950793189E+04 -0.24616E-06 -0.98387E-06 3320 0.284E-03 0.365E-03
DAV: 9 -0.753950793197E+04 -0.80559E-07 -0.22670E-06 2632 0.128E-03 0.242E-03
DAV: 10 -0.753950793194E+04 0.33993E-07 -0.71415E-07 2888 0.987E-04
193 F= -.75395079E+04 E0= -.75395235E+04 d E =-.177288E+00
curvature: -5.11 expect dE=-0.463E+01 dE for cont linesearch -0.295E-08
trial: gam= 0.97935 g(F)= 0.905E+00 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.331E+00)
search vector abs. value= 0.246E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753937618442E+04 0.13175E+00 -0.21985E+02 4544 0.108E+01 0.330E+00
DAV: 2 -0.753971240457E+04 -0.33622E+00 -0.44229E+00 5008 0.137E+00 0.212E+00
DAV: 3 -0.753968167974E+04 0.30725E-01 -0.11400E-01 5384 0.299E-01 0.121E+00
DAV: 4 -0.753967816104E+04 0.35187E-02 -0.70777E-02 5080 0.236E-01 0.317E-01
DAV: 5 -0.753967814421E+04 0.16832E-04 -0.14260E-02 5288 0.104E-01 0.175E-01
DAV: 6 -0.753967807405E+04 0.70163E-04 -0.41103E-03 5280 0.521E-02 0.863E-02
DAV: 7 -0.753967800583E+04 0.68220E-04 -0.56594E-04 5032 0.209E-02 0.509E-02
DAV: 8 -0.753967798294E+04 0.22891E-04 -0.23247E-04 5328 0.137E-02 0.172E-02
DAV: 9 -0.753967798477E+04 -0.18358E-05 -0.46384E-05 5040 0.551E-03 0.102E-02
DAV: 10 -0.753967798340E+04 0.13711E-05 -0.10606E-05 3472 0.326E-03
194 F= -.75396780E+04 E0= -.75396930E+04 d E =-.170051E+00
trial-energy change: -0.170051 1 .order -0.168962 -0.299640 -0.038283
step: 0.3780(harm= 0.3794) dis= 0.03593 next Energy= -7539.680713 (dE=-0.173E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753967461656E+04 0.33682E-02 -0.44607E+00 4544 0.154E+00 0.465E-01
DAV: 2 -0.753968136870E+04 -0.67521E-02 -0.89120E-02 4976 0.194E-01 0.301E-01
DAV: 3 -0.753968075420E+04 0.61449E-03 -0.22842E-03 5376 0.426E-02 0.171E-01
DAV: 4 -0.753968068890E+04 0.65302E-04 -0.14169E-03 5080 0.334E-02 0.442E-02
DAV: 5 -0.753968068824E+04 0.66028E-06 -0.28052E-04 5336 0.148E-02 0.247E-02
DAV: 6 -0.753968068666E+04 0.15836E-05 -0.79753E-05 5168 0.728E-03 0.123E-02
DAV: 7 -0.753968068511E+04 0.15468E-05 -0.10134E-05 2960 0.294E-03 0.729E-03
DAV: 8 -0.753968068458E+04 0.53205E-06 -0.48946E-06 3104 0.213E-03 0.234E-03
DAV: 9 -0.753968068468E+04 -0.95984E-07 -0.14500E-06 2576 0.980E-04 0.148E-03
DAV: 10 -0.753968068466E+04 0.15047E-07 -0.30686E-07 2736 0.586E-04
195 F= -.75396807E+04 E0= -.75396956E+04 d E =-.172753E+00
curvature: -5.15 expect dE=-0.447E+01 dE for cont linesearch -0.999E-07
trial: gam= 0.96241 g(F)= 0.869E+00 g(S)= 0.000E+00 ort =-0.691E-03 (trialstep = 0.340E+00)
search vector abs. value= 0.236E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753953000243E+04 0.15068E+00 -0.22245E+02 4544 0.109E+01 0.333E+00
DAV: 2 -0.753987392511E+04 -0.34392E+00 -0.45145E+00 5016 0.138E+00 0.214E+00
DAV: 3 -0.753984227906E+04 0.31646E-01 -0.11380E-01 5416 0.302E-01 0.125E+00
DAV: 4 -0.753983831733E+04 0.39617E-02 -0.74439E-02 5120 0.243E-01 0.328E-01
DAV: 5 -0.753983823705E+04 0.80281E-04 -0.14526E-02 5312 0.108E-01 0.179E-01
DAV: 6 -0.753983817754E+04 0.59510E-04 -0.43349E-03 5272 0.533E-02 0.868E-02
DAV: 7 -0.753983810659E+04 0.70950E-04 -0.54950E-04 5112 0.213E-02 0.504E-02
DAV: 8 -0.753983808292E+04 0.23665E-04 -0.22763E-04 5328 0.142E-02 0.175E-02
DAV: 9 -0.753983808420E+04 -0.12805E-05 -0.50760E-05 5128 0.596E-03 0.108E-02
DAV: 10 -0.753983808264E+04 0.15645E-05 -0.12198E-05 3464 0.355E-03
196 F= -.75398381E+04 E0= -.75398524E+04 d E =-.157398E+00
trial-energy change: -0.157398 1 .order -0.158023 -0.295500 -0.020546
step: 0.3661(harm= 0.3658) dis= 0.03420 next Energy= -7539.838861 (dE=-0.158E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753983709746E+04 0.98674E-03 -0.12797E+00 4560 0.824E-01 0.249E-01
DAV: 2 -0.753983904589E+04 -0.19484E-02 -0.25643E-02 4984 0.104E-01 0.162E-01
DAV: 3 -0.753983886450E+04 0.18139E-03 -0.64333E-04 5392 0.230E-02 0.925E-02
DAV: 4 -0.753983884476E+04 0.19736E-04 -0.42376E-04 5136 0.183E-02 0.241E-02
DAV: 5 -0.753983884417E+04 0.59139E-06 -0.82143E-05 5280 0.824E-03 0.134E-02
DAV: 6 -0.753983884371E+04 0.46138E-06 -0.22633E-05 3536 0.401E-03 0.642E-03
DAV: 7 -0.753983884344E+04 0.26650E-06 -0.39672E-06 2760 0.179E-03 0.378E-03
DAV: 8 -0.753983884333E+04 0.10955E-06 -0.14327E-06 3128 0.124E-03 0.132E-03
DAV: 9 -0.753983884339E+04 -0.59401E-07 -0.55991E-07 2600 0.668E-04 0.826E-04
DAV: 10 -0.753983884342E+04 -0.30996E-07 -0.14826E-07 2688 0.388E-04
197 F= -.75398388E+04 E0= -.75398531E+04 d E =-.158159E+00
curvature: -4.98 expect dE=-0.404E+01 dE for cont linesearch -0.787E-07
trial: gam= 0.93889 g(F)= 0.812E+00 g(S)= 0.000E+00 ort =-0.611E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.216E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753971348786E+04 0.12536E+00 -0.20912E+02 4544 0.105E+01 0.323E+00
DAV: 2 -0.754003267633E+04 -0.31919E+00 -0.42036E+00 5000 0.134E+00 0.207E+00
DAV: 3 -0.754000366425E+04 0.29012E-01 -0.10896E-01 5408 0.294E-01 0.119E+00
DAV: 4 -0.754000035309E+04 0.33112E-02 -0.68709E-02 5096 0.231E-01 0.312E-01
DAV: 5 -0.754000025806E+04 0.95029E-04 -0.12509E-02 5336 0.101E-01 0.166E-01
DAV: 6 -0.754000024760E+04 0.10460E-04 -0.38929E-03 5296 0.483E-02 0.790E-02
DAV: 7 -0.754000017795E+04 0.69650E-04 -0.36915E-04 5312 0.188E-02 0.405E-02
DAV: 8 -0.754000017607E+04 0.18805E-05 -0.19745E-04 5248 0.123E-02 0.176E-02
DAV: 9 -0.754000017461E+04 0.14610E-05 -0.32327E-05 4288 0.506E-03 0.106E-02
DAV: 10 -0.754000017344E+04 0.11654E-05 -0.15052E-05 3600 0.375E-03
198 F= -.75400002E+04 E0= -.75400147E+04 d E =-.161330E+00
trial-energy change: -0.161330 1 .order -0.161296 -0.280375 -0.042218
step: 0.4067(harm= 0.4067) dis= 0.03649 next Energy= -7540.003881 (dE=-0.165E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753999499280E+04 0.51818E-02 -0.65738E+00 4544 0.187E+00 0.566E-01
DAV: 2 -0.754000488789E+04 -0.98951E-02 -0.13075E-01 4968 0.236E-01 0.366E-01
DAV: 3 -0.754000399414E+04 0.89375E-03 -0.33908E-03 5376 0.522E-02 0.208E-01
DAV: 4 -0.754000390545E+04 0.88692E-04 -0.21292E-03 5024 0.406E-02 0.539E-02
DAV: 5 -0.754000390096E+04 0.44896E-05 -0.39011E-04 5416 0.179E-02 0.290E-02
DAV: 6 -0.754000390047E+04 0.49375E-06 -0.11720E-04 5224 0.843E-03 0.141E-02
DAV: 7 -0.754000389820E+04 0.22650E-05 -0.10471E-05 2968 0.331E-03 0.758E-03
DAV: 8 -0.754000389804E+04 0.16310E-06 -0.71621E-06 3136 0.251E-03 0.304E-03
DAV: 9 -0.754000389811E+04 -0.71741E-07 -0.18704E-06 2576 0.115E-03 0.202E-03
DAV: 10 -0.754000389807E+04 0.36001E-07 -0.51374E-07 2648 0.801E-04
199 F= -.75400039E+04 E0= -.75400185E+04 d E =-.165055E+00
curvature: -5.42 expect dE=-0.457E+01 dE for cont linesearch -0.502E-07
trial: gam= 1.04488 g(F)= 0.842E+00 g(S)= 0.000E+00 ort =-0.447E-03 (trialstep = 0.316E+00)
search vector abs. value= 0.245E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753989353214E+04 0.11037E+00 -0.19817E+02 4544 0.102E+01 0.314E+00
DAV: 2 -0.754019437707E+04 -0.30084E+00 -0.39661E+00 5000 0.130E+00 0.200E+00
DAV: 3 -0.754016659998E+04 0.27777E-01 -0.10108E-01 5384 0.283E-01 0.114E+00
DAV: 4 -0.754016365920E+04 0.29408E-02 -0.63407E-02 5096 0.223E-01 0.293E-01
DAV: 5 -0.754016366294E+04 -0.37342E-05 -0.12244E-02 5336 0.972E-02 0.161E-01
DAV: 6 -0.754016361465E+04 0.48290E-04 -0.34462E-03 5304 0.466E-02 0.787E-02
DAV: 7 -0.754016355245E+04 0.62198E-04 -0.41741E-04 5120 0.187E-02 0.444E-02
DAV: 8 -0.754016353709E+04 0.15358E-04 -0.20210E-04 5336 0.130E-02 0.165E-02
DAV: 9 -0.754016353686E+04 0.22599E-06 -0.40461E-05 4816 0.559E-03 0.102E-02
DAV: 10 -0.754016353461E+04 0.22531E-05 -0.11827E-05 3480 0.384E-03
200 F= -.75401635E+04 E0= -.75401789E+04 d E =-.159637E+00
trial-energy change: -0.159637 1 .order -0.158859 -0.266239 -0.051479
step: 0.3903(harm= 0.3923) dis= 0.03742 next Energy= -7540.169553 (dE=-0.166E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754015490885E+04 0.86280E-02 -0.10806E+01 4544 0.239E+00 0.726E-01
DAV: 2 -0.754017115980E+04 -0.16251E-01 -0.21489E-01 5008 0.301E-01 0.468E-01
DAV: 3 -0.754016967200E+04 0.14878E-02 -0.54934E-03 5368 0.662E-02 0.265E-01
DAV: 4 -0.754016952089E+04 0.15110E-03 -0.34134E-03 5056 0.518E-02 0.673E-02
DAV: 5 -0.754016952034E+04 0.54963E-06 -0.67497E-04 5344 0.229E-02 0.376E-02
DAV: 6 -0.754016951617E+04 0.41716E-05 -0.18475E-04 5304 0.111E-02 0.188E-02
DAV: 7 -0.754016951210E+04 0.40701E-05 -0.24365E-05 3568 0.462E-03 0.110E-02
DAV: 8 -0.754016951009E+04 0.20090E-05 -0.10911E-05 3336 0.374E-03 0.378E-03
DAV: 9 -0.754016950985E+04 0.23918E-06 -0.45175E-06 2928 0.215E-03 0.269E-03
DAV: 10 -0.754016950941E+04 0.43871E-06 -0.13664E-06 2744 0.156E-03
201 F= -.75401695E+04 E0= -.75401852E+04 d E =-.165611E+00
curvature: -5.70 expect dE=-0.470E+01 dE for cont linesearch -0.902E-07
trial: gam= 0.98713 g(F)= 0.824E+00 g(S)= 0.000E+00 ort =-0.622E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.247E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754003352955E+04 0.13598E+00 -0.21386E+02 4544 0.106E+01 0.327E+00
DAV: 2 -0.754035823793E+04 -0.32471E+00 -0.42918E+00 5016 0.135E+00 0.209E+00
DAV: 3 -0.754032800263E+04 0.30235E-01 -0.10746E-01 5424 0.295E-01 0.121E+00
DAV: 4 -0.754032459226E+04 0.34104E-02 -0.70614E-02 5120 0.235E-01 0.311E-01
DAV: 5 -0.754032450488E+04 0.87383E-04 -0.13058E-02 5320 0.102E-01 0.167E-01
DAV: 6 -0.754032447880E+04 0.26078E-04 -0.38830E-03 5304 0.479E-02 0.786E-02
DAV: 7 -0.754032440479E+04 0.74010E-04 -0.36836E-04 5384 0.186E-02 0.381E-02
DAV: 8 -0.754032440693E+04 -0.21363E-05 -0.19144E-04 5224 0.119E-02 0.175E-02
DAV: 9 -0.754032440420E+04 0.27317E-05 -0.29333E-05 4016 0.490E-03 0.110E-02
DAV: 10 -0.754032440277E+04 0.14239E-05 -0.18560E-05 3792 0.399E-03
202 F= -.75403244E+04 E0= -.75403395E+04 d E =-.154893E+00
trial-energy change: -0.154893 1 .order -0.155039 -0.270404 -0.039674
step: 0.3850(harm= 0.3850) dis= 0.03736 next Energy= -7540.327959 (dE=-0.158E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754031933148E+04 0.50727E-02 -0.63258E+00 4544 0.183E+00 0.556E-01
DAV: 2 -0.754032880233E+04 -0.94709E-02 -0.12556E-01 4984 0.231E-01 0.359E-01
DAV: 3 -0.754032792300E+04 0.87933E-03 -0.31445E-03 5392 0.509E-02 0.204E-01
DAV: 4 -0.754032783893E+04 0.84065E-04 -0.20658E-03 5080 0.401E-02 0.520E-02
DAV: 5 -0.754032783537E+04 0.35581E-05 -0.38447E-04 5400 0.176E-02 0.283E-02
DAV: 6 -0.754032783428E+04 0.10896E-05 -0.10933E-04 5240 0.805E-03 0.135E-02
DAV: 7 -0.754032783182E+04 0.24668E-05 -0.93156E-06 3040 0.317E-03 0.671E-03
DAV: 8 -0.754032783183E+04 -0.94587E-08 -0.68218E-06 3144 0.241E-03 0.297E-03
DAV: 9 -0.754032783181E+04 0.21944E-07 -0.16979E-06 2568 0.110E-03 0.210E-03
DAV: 10 -0.754032783172E+04 0.87195E-07 -0.54025E-07 2712 0.845E-04
203 F= -.75403278E+04 E0= -.75403428E+04 d E =-.158322E+00
curvature: -5.77 expect dE=-0.438E+01 dE for cont linesearch -0.115E-06
trial: gam= 0.92752 g(F)= 0.759E+00 g(S)= 0.000E+00 ort = 0.701E-03 (trialstep = 0.340E+00)
search vector abs. value= 0.220E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754020010182E+04 0.12773E+00 -0.20324E+02 4544 0.104E+01 0.320E+00
DAV: 2 -0.754050851112E+04 -0.30841E+00 -0.40811E+00 4992 0.132E+00 0.205E+00
DAV: 3 -0.754047980608E+04 0.28705E-01 -0.10354E-01 5408 0.292E-01 0.118E+00
DAV: 4 -0.754047673073E+04 0.30754E-02 -0.68149E-02 5080 0.228E-01 0.308E-01
DAV: 5 -0.754047661905E+04 0.11168E-03 -0.12556E-02 5344 0.100E-01 0.166E-01
DAV: 6 -0.754047657290E+04 0.46148E-04 -0.36653E-03 5272 0.485E-02 0.797E-02
DAV: 7 -0.754047651389E+04 0.59004E-04 -0.43455E-04 5104 0.187E-02 0.455E-02
DAV: 8 -0.754047649912E+04 0.14769E-04 -0.19188E-04 5288 0.129E-02 0.159E-02
DAV: 9 -0.754047650006E+04 -0.93752E-06 -0.40231E-05 4648 0.536E-03 0.997E-03
DAV: 10 -0.754047649865E+04 0.14141E-05 -0.11518E-05 3360 0.338E-03
204 F= -.75404765E+04 E0= -.75404909E+04 d E =-.148667E+00
trial-energy change: -0.148667 1 .order -0.148666 -0.258015 -0.039317
step: 0.4010(harm= 0.4010) dis= 0.03711 next Energy= -7540.480032 (dE=-0.152E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754047119031E+04 0.53098E-02 -0.65710E+00 4544 0.187E+00 0.569E-01
DAV: 2 -0.754048101883E+04 -0.98285E-02 -0.13063E-01 4976 0.236E-01 0.367E-01
DAV: 3 -0.754048010884E+04 0.90998E-03 -0.32968E-03 5416 0.524E-02 0.209E-01
DAV: 4 -0.754048002446E+04 0.84382E-04 -0.21706E-03 5056 0.406E-02 0.538E-02
DAV: 5 -0.754048001992E+04 0.45461E-05 -0.39775E-04 5368 0.179E-02 0.293E-02
DAV: 6 -0.754048001813E+04 0.17875E-05 -0.11334E-04 5208 0.853E-03 0.143E-02
DAV: 7 -0.754048001601E+04 0.21208E-05 -0.12303E-05 3008 0.331E-03 0.826E-03
DAV: 8 -0.754048001543E+04 0.58219E-06 -0.66814E-06 3064 0.258E-03 0.270E-03
DAV: 9 -0.754048001552E+04 -0.94238E-07 -0.20938E-06 2576 0.120E-03 0.187E-03
DAV: 10 -0.754048001546E+04 0.58761E-07 -0.48591E-07 2600 0.751E-04
205 F= -.75404800E+04 E0= -.75404943E+04 d E =-.152184E+00
curvature: -5.80 expect dE=-0.442E+01 dE for cont linesearch -0.304E-07
trial: gam= 1.01628 g(F)= 0.761E+00 g(S)= 0.000E+00 ort =-0.339E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.235E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754035314876E+04 0.12687E+00 -0.20426E+02 4544 0.104E+01 0.320E+00
DAV: 2 -0.754066216378E+04 -0.30902E+00 -0.40791E+00 4984 0.131E+00 0.204E+00
DAV: 3 -0.754063336379E+04 0.28800E-01 -0.10338E-01 5424 0.288E-01 0.116E+00
DAV: 4 -0.754063050827E+04 0.28555E-02 -0.65678E-02 5088 0.224E-01 0.298E-01
DAV: 5 -0.754063042801E+04 0.80264E-04 -0.11925E-02 5360 0.971E-02 0.158E-01
DAV: 6 -0.754063041117E+04 0.16839E-04 -0.35480E-03 5296 0.453E-02 0.765E-02
DAV: 7 -0.754063033574E+04 0.75433E-04 -0.31690E-04 5416 0.178E-02 0.353E-02
DAV: 8 -0.754063034128E+04 -0.55468E-05 -0.16930E-04 5232 0.109E-02 0.171E-02
DAV: 9 -0.754063033787E+04 0.34120E-05 -0.22463E-05 3768 0.478E-03 0.101E-02
DAV: 10 -0.754063033700E+04 0.87082E-06 -0.20110E-05 3784 0.412E-03
206 F= -.75406303E+04 E0= -.75406453E+04 d E =-.150322E+00
trial-energy change: -0.150322 1 .order -0.149668 -0.251029 -0.048307
step: 0.4066(harm= 0.4084) dis= 0.03926 next Energy= -7540.635967 (dE=-0.156E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754062109432E+04 0.92436E-02 -0.11071E+01 4544 0.242E+00 0.737E-01
DAV: 2 -0.754063764842E+04 -0.16554E-01 -0.21929E-01 5000 0.304E-01 0.475E-01
DAV: 3 -0.754063612180E+04 0.15266E-02 -0.55631E-03 5400 0.670E-02 0.268E-01
DAV: 4 -0.754063598353E+04 0.13827E-03 -0.34909E-03 5072 0.514E-02 0.678E-02
DAV: 5 -0.754063597817E+04 0.53655E-05 -0.63653E-04 5360 0.225E-02 0.364E-02
DAV: 6 -0.754063597663E+04 0.15341E-05 -0.18381E-04 5312 0.104E-02 0.177E-02
DAV: 7 -0.754063597204E+04 0.45888E-05 -0.14479E-05 3192 0.422E-03 0.832E-03
DAV: 8 -0.754063597223E+04 -0.18225E-06 -0.12038E-05 3376 0.325E-03 0.417E-03
DAV: 9 -0.754063597206E+04 0.16965E-06 -0.28203E-06 2608 0.156E-03 0.281E-03
DAV: 10 -0.754063597184E+04 0.21534E-06 -0.12628E-06 2696 0.129E-03
207 F= -.75406360E+04 E0= -.75406512E+04 d E =-.155956E+00
curvature: -6.29 expect dE=-0.475E+01 dE for cont linesearch -0.247E-07
trial: gam= 0.99825 g(F)= 0.755E+00 g(S)= 0.000E+00 ort = 0.304E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.241E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754049362331E+04 0.14235E+00 -0.21584E+02 4544 0.107E+01 0.329E+00
DAV: 2 -0.754081793327E+04 -0.32431E+00 -0.42964E+00 4976 0.135E+00 0.211E+00
DAV: 3 -0.754078714233E+04 0.30791E-01 -0.10690E-01 5464 0.295E-01 0.121E+00
DAV: 4 -0.754078396672E+04 0.31756E-02 -0.70239E-02 5096 0.231E-01 0.309E-01
DAV: 5 -0.754078382798E+04 0.13873E-03 -0.12660E-02 5376 0.102E-01 0.162E-01
DAV: 6 -0.754078381992E+04 0.80659E-05 -0.37473E-03 5304 0.469E-02 0.783E-02
DAV: 7 -0.754078374615E+04 0.73763E-04 -0.34943E-04 5368 0.182E-02 0.394E-02
DAV: 8 -0.754078374278E+04 0.33772E-05 -0.18910E-04 5272 0.124E-02 0.177E-02
DAV: 9 -0.754078373984E+04 0.29342E-05 -0.33802E-05 4328 0.544E-03 0.112E-02
DAV: 10 -0.754078373750E+04 0.23434E-05 -0.17578E-05 3744 0.425E-03
208 F= -.75407837E+04 E0= -.75407998E+04 d E =-.147766E+00
trial-energy change: -0.147766 1 .order -0.147737 -0.253391 -0.042083
step: 0.4024(harm= 0.4024) dis= 0.03965 next Energy= -7540.787900 (dE=-0.152E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754077654809E+04 0.71918E-02 -0.85648E+00 4544 0.213E+00 0.648E-01
DAV: 2 -0.754078922099E+04 -0.12673E-01 -0.16856E-01 4952 0.267E-01 0.418E-01
DAV: 3 -0.754078802915E+04 0.11918E-02 -0.42341E-03 5424 0.590E-02 0.237E-01
DAV: 4 -0.754078792151E+04 0.10764E-03 -0.27441E-03 5024 0.457E-02 0.604E-02
DAV: 5 -0.754078791415E+04 0.73651E-05 -0.50257E-04 5424 0.204E-02 0.321E-02
DAV: 6 -0.754078791287E+04 0.12739E-05 -0.14511E-04 5296 0.945E-03 0.159E-02
DAV: 7 -0.754078790938E+04 0.34990E-05 -0.13593E-05 3168 0.389E-03 0.855E-03
DAV: 8 -0.754078790832E+04 0.10603E-05 -0.86289E-06 3288 0.337E-03 0.356E-03
DAV: 9 -0.754078790805E+04 0.26511E-06 -0.36100E-06 2704 0.189E-03 0.273E-03
DAV: 10 -0.754078790762E+04 0.42937E-06 -0.11235E-06 2864 0.144E-03
209 F= -.75407879E+04 E0= -.75408044E+04 d E =-.151936E+00
curvature: -6.43 expect dE=-0.480E+01 dE for cont linesearch -0.383E-08
trial: gam= 0.99619 g(F)= 0.747E+00 g(S)= 0.000E+00 ort =-0.120E-03 (trialstep = 0.341E+00)
search vector abs. value= 0.247E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754063804033E+04 0.14987E+00 -0.22635E+02 4544 0.109E+01 0.337E+00
DAV: 2 -0.754097435039E+04 -0.33631E+00 -0.44819E+00 4984 0.138E+00 0.216E+00
DAV: 3 -0.754094211555E+04 0.32235E-01 -0.11305E-01 5416 0.306E-01 0.123E+00
DAV: 4 -0.754093906163E+04 0.30539E-02 -0.75350E-02 5056 0.238E-01 0.321E-01
DAV: 5 -0.754093882359E+04 0.23803E-03 -0.13340E-02 5384 0.105E-01 0.169E-01
DAV: 6 -0.754093881304E+04 0.10552E-04 -0.41019E-03 5280 0.493E-02 0.812E-02
DAV: 7 -0.754093874017E+04 0.72871E-04 -0.41018E-04 5304 0.190E-02 0.428E-02
DAV: 8 -0.754093873098E+04 0.91914E-05 -0.20731E-04 5272 0.135E-02 0.178E-02
DAV: 9 -0.754093872894E+04 0.20384E-05 -0.42867E-05 4896 0.581E-03 0.118E-02
DAV: 10 -0.754093872562E+04 0.33252E-05 -0.16372E-05 3600 0.426E-03
210 F= -.75409387E+04 E0= -.75409543E+04 d E =-.150818E+00
trial-energy change: -0.150818 1 .order -0.150794 -0.254637 -0.046952
step: 0.4180(harm= 0.4180) dis= 0.04161 next Energy= -7540.944009 (dE=-0.156E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754092879670E+04 0.99322E-02 -0.11572E+01 4544 0.247E+00 0.755E-01
DAV: 2 -0.754094576130E+04 -0.16965E-01 -0.22699E-01 4984 0.310E-01 0.487E-01
DAV: 3 -0.754094414614E+04 0.16152E-02 -0.57171E-03 5392 0.693E-02 0.275E-01
DAV: 4 -0.754094401354E+04 0.13260E-03 -0.38007E-03 5016 0.534E-02 0.707E-02
DAV: 5 -0.754094399894E+04 0.14605E-04 -0.68364E-04 5432 0.238E-02 0.376E-02
DAV: 6 -0.754094399739E+04 0.15406E-05 -0.20066E-04 5288 0.110E-02 0.184E-02
DAV: 7 -0.754094399289E+04 0.45065E-05 -0.18605E-05 3240 0.434E-03 0.991E-03
DAV: 8 -0.754094399177E+04 0.11205E-05 -0.11919E-05 3392 0.367E-03 0.399E-03
DAV: 9 -0.754094399160E+04 0.17293E-06 -0.40926E-06 2672 0.185E-03 0.302E-03
DAV: 10 -0.754094399121E+04 0.38551E-06 -0.12185E-06 2792 0.136E-03
211 F= -.75409440E+04 E0= -.75409593E+04 d E =-.156084E+00
curvature: -6.91 expect dE=-0.549E+01 dE for cont linesearch -0.943E-07
trial: gam= 1.06956 g(F)= 0.794E+00 g(S)= 0.000E+00 ort =-0.580E-03 (trialstep = 0.303E+00)
search vector abs. value= 0.291E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754082160238E+04 0.12239E+00 -0.20934E+02 4544 0.105E+01 0.324E+00
DAV: 2 -0.754113119268E+04 -0.30959E+00 -0.41236E+00 4992 0.132E+00 0.207E+00
DAV: 3 -0.754110185669E+04 0.29336E-01 -0.10546E-01 5424 0.293E-01 0.118E+00
DAV: 4 -0.754109927135E+04 0.25853E-02 -0.67841E-02 5072 0.227E-01 0.304E-01
DAV: 5 -0.754109914407E+04 0.12728E-03 -0.12796E-02 5320 0.997E-02 0.166E-01
DAV: 6 -0.754109908379E+04 0.60282E-04 -0.37636E-03 5256 0.491E-02 0.814E-02
DAV: 7 -0.754109902484E+04 0.58947E-04 -0.44371E-04 5056 0.187E-02 0.470E-02
DAV: 8 -0.754109901159E+04 0.13251E-04 -0.21293E-04 5304 0.128E-02 0.156E-02
DAV: 9 -0.754109901311E+04 -0.15226E-05 -0.36861E-05 4272 0.495E-03 0.957E-03
DAV: 10 -0.754109901242E+04 0.69398E-06 -0.10878E-05 3408 0.309E-03
212 F= -.75410990E+04 E0= -.75411143E+04 d E =-.155021E+00
trial-energy change: -0.155021 1 .order -0.154685 -0.240401 -0.068969
step: 0.4249(harm= 0.4249) dis= 0.04546 next Energy= -7541.112550 (dE=-0.169E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754106804922E+04 0.30964E-01 -0.33896E+01 4544 0.423E+00 0.129E+00
DAV: 2 -0.754111770742E+04 -0.49658E-01 -0.66373E-01 4976 0.529E-01 0.832E-01
DAV: 3 -0.754111304783E+04 0.46596E-02 -0.16976E-02 5392 0.118E-01 0.468E-01
DAV: 4 -0.754111269157E+04 0.35626E-03 -0.10898E-02 5032 0.907E-02 0.120E-01
DAV: 5 -0.754111266456E+04 0.27005E-04 -0.20356E-03 5344 0.401E-02 0.665E-02
DAV: 6 -0.754111265432E+04 0.10246E-04 -0.59501E-04 5272 0.195E-02 0.328E-02
DAV: 7 -0.754111264457E+04 0.97486E-05 -0.69798E-05 5056 0.744E-03 0.191E-02
DAV: 8 -0.754111264200E+04 0.25701E-05 -0.32843E-05 4472 0.517E-03 0.607E-03
DAV: 9 -0.754111264237E+04 -0.37465E-06 -0.63950E-06 2920 0.213E-03 0.374E-03
DAV: 10 -0.754111264229E+04 0.81258E-07 -0.19691E-06 2880 0.139E-03
213 F= -.75411126E+04 E0= -.75411280E+04 d E =-.168651E+00
curvature: -7.78 expect dE=-0.627E+01 dE for cont linesearch -0.483E-05
trial: gam= 1.02611 g(F)= 0.806E+00 g(S)= 0.000E+00 ort =-0.425E-02 (trialstep = 0.303E+00)
search vector abs. value= 0.314E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754096152486E+04 0.15112E+00 -0.22630E+02 4544 0.109E+01 0.337E+00
DAV: 2 -0.754129640748E+04 -0.33488E+00 -0.44624E+00 4984 0.137E+00 0.215E+00
DAV: 3 -0.754126498613E+04 0.31421E-01 -0.11335E-01 5432 0.300E-01 0.123E+00
DAV: 4 -0.754126200639E+04 0.29797E-02 -0.72172E-02 5096 0.235E-01 0.312E-01
DAV: 5 -0.754126187727E+04 0.12912E-03 -0.13407E-02 5368 0.103E-01 0.168E-01
DAV: 6 -0.754126184532E+04 0.31953E-04 -0.39932E-03 5296 0.488E-02 0.803E-02
DAV: 7 -0.754126176647E+04 0.78843E-04 -0.38238E-04 5352 0.190E-02 0.403E-02
DAV: 8 -0.754126176212E+04 0.43556E-05 -0.20487E-04 5264 0.131E-02 0.175E-02
DAV: 9 -0.754126175853E+04 0.35861E-05 -0.36063E-05 4624 0.579E-03 0.113E-02
DAV: 10 -0.754126175501E+04 0.35183E-05 -0.17633E-05 3648 0.460E-03
214 F= -.75412618E+04 E0= -.75412782E+04 d E =-.149113E+00
trial-energy change: -0.149113 1 .order -0.149118 -0.242813 -0.055424
step: 0.3927(harm= 0.3927) dis= 0.04306 next Energy= -7541.269957 (dE=-0.157E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754124396820E+04 0.17790E-01 -0.19804E+01 4544 0.323E+00 0.987E-01
DAV: 2 -0.754127285626E+04 -0.28888E-01 -0.38666E-01 4968 0.405E-01 0.635E-01
DAV: 3 -0.754127018297E+04 0.26733E-02 -0.99080E-03 5392 0.890E-02 0.357E-01
DAV: 4 -0.754126996213E+04 0.22084E-03 -0.62245E-03 5080 0.692E-02 0.904E-02
DAV: 5 -0.754126994560E+04 0.16527E-04 -0.11761E-03 5416 0.308E-02 0.492E-02
DAV: 6 -0.754126993961E+04 0.59908E-05 -0.34222E-04 5312 0.147E-02 0.241E-02
DAV: 7 -0.754126993009E+04 0.95234E-05 -0.32461E-05 4056 0.622E-03 0.126E-02
DAV: 8 -0.754126992605E+04 0.40412E-05 -0.18867E-05 3752 0.566E-03 0.539E-03
DAV: 9 -0.754126992463E+04 0.14142E-05 -0.97993E-06 3160 0.337E-03 0.447E-03
DAV: 10 -0.754126992286E+04 0.17704E-05 -0.30120E-06 2760 0.257E-03
215 F= -.75412699E+04 E0= -.75412872E+04 d E =-.157281E+00
curvature: -7.69 expect dE=-0.570E+01 dE for cont linesearch -0.395E-07
trial: gam= 0.91092 g(F)= 0.741E+00 g(S)= 0.000E+00 ort = 0.401E-03 (trialstep = 0.321E+00)
search vector abs. value= 0.268E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754112123741E+04 0.14869E+00 -0.21633E+02 4544 0.107E+01 0.329E+00
DAV: 2 -0.754144078671E+04 -0.31955E+00 -0.42605E+00 4992 0.134E+00 0.211E+00
DAV: 3 -0.754141071838E+04 0.30068E-01 -0.11016E-01 5416 0.296E-01 0.120E+00
DAV: 4 -0.754140759429E+04 0.31241E-02 -0.68484E-02 5048 0.228E-01 0.307E-01
DAV: 5 -0.754140748676E+04 0.10753E-03 -0.12545E-02 5424 0.101E-01 0.162E-01
DAV: 6 -0.754140746704E+04 0.19718E-04 -0.36667E-03 5296 0.468E-02 0.779E-02
DAV: 7 -0.754140738872E+04 0.78318E-04 -0.34871E-04 5440 0.186E-02 0.373E-02
DAV: 8 -0.754140738006E+04 0.86590E-05 -0.16922E-04 5344 0.133E-02 0.167E-02
DAV: 9 -0.754140737421E+04 0.58463E-05 -0.47041E-05 5056 0.679E-03 0.116E-02
DAV: 10 -0.754140736669E+04 0.75291E-05 -0.13575E-05 3424 0.532E-03
216 F= -.75414074E+04 E0= -.75414262E+04 d E =-.137444E+00
trial-energy change: -0.137444 1 .order -0.137584 -0.237914 -0.037255
step: 0.3806(harm= 0.3806) dis= 0.03774 next Energy= -7541.410966 (dE=-0.141E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754140105645E+04 0.63178E-02 -0.74601E+00 4544 0.198E+00 0.605E-01
DAV: 2 -0.754141192275E+04 -0.10866E-01 -0.14547E-01 4992 0.248E-01 0.391E-01
DAV: 3 -0.754141090155E+04 0.10212E-02 -0.37816E-03 5400 0.553E-02 0.220E-01
DAV: 4 -0.754141078610E+04 0.11545E-03 -0.22974E-03 5072 0.433E-02 0.559E-02
DAV: 5 -0.754141077265E+04 0.13455E-04 -0.47599E-04 5576 0.209E-02 0.310E-02
DAV: 6 -0.754141075898E+04 0.13668E-04 -0.13839E-04 5360 0.113E-02 0.163E-02
DAV: 7 -0.754141074268E+04 0.16295E-04 -0.18711E-05 4000 0.750E-03 0.105E-02
DAV: 8 -0.754141072027E+04 0.22408E-04 -0.94263E-06 3840 0.935E-03 0.856E-03
DAV: 9 -0.754141071747E+04 0.28080E-05 -0.40231E-05 4856 0.469E-03 0.927E-03
DAV: 10 -0.754141071517E+04 0.22997E-05 -0.18817E-06 2736 0.121E-03
217 F= -.75414107E+04 E0= -.75414312E+04 d E =-.140792E+00
curvature: -6.88 expect dE=-0.435E+01 dE for cont linesearch -0.211E-08
trial: gam= 0.85872 g(F)= 0.633E+00 g(S)= 0.000E+00 ort =-0.907E-04 (trialstep = 0.333E+00)
search vector abs. value= 0.204E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754129928936E+04 0.11143E+00 -0.17752E+02 4544 0.968E+00 0.297E+00
DAV: 2 -0.754156215294E+04 -0.26286E+00 -0.34961E+00 5000 0.121E+00 0.191E+00
DAV: 3 -0.754153750680E+04 0.24646E-01 -0.91955E-02 5400 0.267E-01 0.108E+00
DAV: 4 -0.754153508517E+04 0.24216E-02 -0.55641E-02 5064 0.207E-01 0.279E-01
DAV: 5 -0.754153502381E+04 0.61361E-04 -0.11484E-02 5352 0.931E-02 0.156E-01
DAV: 6 -0.754153493441E+04 0.89391E-04 -0.31769E-03 5248 0.466E-02 0.800E-02
DAV: 7 -0.754153486832E+04 0.66093E-04 -0.54049E-04 5072 0.201E-02 0.468E-02
DAV: 8 -0.754153482552E+04 0.42796E-04 -0.17939E-04 5376 0.155E-02 0.163E-02
DAV: 9 -0.754153480987E+04 0.15655E-04 -0.70470E-05 5480 0.104E-02 0.125E-02
DAV: 10 -0.754153479451E+04 0.15359E-04 -0.32114E-05 4752 0.744E-03 0.103E-02
DAV: 11 -0.754153478104E+04 0.13467E-04 -0.73023E-06 3384 0.532E-03 0.988E-03
DAV: 12 -0.754153479286E+04 -0.11813E-04 -0.10702E-05 3256 0.393E-03 0.106E-02
DAV: 13 -0.754153479562E+04 -0.27601E-05 -0.17143E-06 2616 0.129E-03
218 F= -.75415348E+04 E0= -.75415566E+04 d E =-.124080E+00
trial-energy change: -0.124080 1 .order -0.123983 -0.210783 -0.037184
step: 0.4042(harm= 0.4042) dis= 0.03388 next Energy= -7541.538681 (dE=-0.128E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754152803399E+04 0.67589E-02 -0.81476E+00 4544 0.207E+00 0.633E-01
DAV: 2 -0.754153996481E+04 -0.11931E-01 -0.15954E-01 5000 0.260E-01 0.408E-01
DAV: 3 -0.754153883101E+04 0.11338E-02 -0.41910E-03 5376 0.578E-02 0.228E-01
DAV: 4 -0.754153867862E+04 0.15240E-03 -0.24964E-03 5120 0.467E-02 0.591E-02
DAV: 5 -0.754153865200E+04 0.26615E-04 -0.60760E-04 5504 0.238E-02 0.361E-02
DAV: 6 -0.754153861643E+04 0.35567E-04 -0.19400E-04 5456 0.145E-02 0.214E-02
DAV: 7 -0.754153858017E+04 0.36261E-04 -0.42160E-05 4992 0.103E-02 0.165E-02
DAV: 8 -0.754153851851E+04 0.61661E-04 -0.15528E-05 4360 0.139E-02 0.151E-02
DAV: 9 -0.754153856147E+04 -0.42957E-04 -0.41242E-05 4888 0.896E-03 0.151E-02
DAV: 10 -0.754153856997E+04 -0.85022E-05 -0.54818E-06 3496 0.312E-03
219 F= -.75415386E+04 E0= -.75415617E+04 d E =-.127855E+00
curvature: -6.51 expect dE=-0.414E+01 dE for cont linesearch -0.141E-05
trial: gam= 1.00758 g(F)= 0.636E+00 g(S)= 0.000E+00 ort =-0.210E-02 (trialstep = 0.332E+00)
search vector abs. value= 0.213E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754142577339E+04 0.11279E+00 -0.18281E+02 4544 0.982E+00 0.302E+00
DAV: 2 -0.754169521541E+04 -0.26944E+00 -0.35922E+00 4968 0.123E+00 0.194E+00
DAV: 3 -0.754166986355E+04 0.25352E-01 -0.94553E-02 5416 0.272E-01 0.110E+00
DAV: 4 -0.754166770153E+04 0.21620E-02 -0.60907E-02 5096 0.216E-01 0.303E-01
DAV: 5 -0.754166749351E+04 0.20801E-03 -0.15909E-02 5264 0.102E-01 0.176E-01
DAV: 6 -0.754166726823E+04 0.22528E-03 -0.36644E-03 5120 0.530E-02 0.866E-02
DAV: 7 -0.754166720064E+04 0.67595E-04 -0.70134E-04 5192 0.224E-02 0.494E-02
DAV: 8 -0.754166714355E+04 0.57093E-04 -0.17136E-04 5432 0.167E-02 0.186E-02
DAV: 9 -0.754166711533E+04 0.28214E-04 -0.94962E-05 5576 0.129E-02 0.138E-02
DAV: 10 -0.754166709630E+04 0.19032E-04 -0.53327E-05 5112 0.827E-03 0.130E-02
DAV: 11 -0.754166708357E+04 0.12734E-04 -0.10788E-05 3424 0.437E-03 0.126E-02
DAV: 12 -0.754166709563E+04 -0.12061E-04 -0.60810E-06 2912 0.325E-03 0.134E-02
DAV: 13 -0.754166711224E+04 -0.16612E-04 -0.12206E-06 3152 0.477E-03 0.134E-02
DAV: 14 -0.754166718090E+04 -0.68662E-04 -0.82277E-05 5784 0.290E-02 0.805E-03
DAV: 15 -0.754166723795E+04 -0.57046E-04 -0.33544E-04 5736 0.239E-02 0.168E-02
DAV: 16 -0.754166726546E+04 -0.27517E-04 -0.21029E-04 4968 0.103E-02 0.266E-02
DAV: 17 -0.754166726629E+04 -0.82623E-06 -0.55340E-06 3128 0.166E-03
220 F= -.75416673E+04 E0= -.75416889E+04 d E =-.128696E+00
trial-energy change: -0.128696 1 .order -0.128516 -0.210248 -0.046784
step: 0.4268(harm= 0.4268) dis= 0.03658 next Energy= -7541.673781 (dE=-0.135E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754165445188E+04 0.12814E-01 -0.14981E+01 4544 0.281E+00 0.859E-01
DAV: 2 -0.754167617574E+04 -0.21724E-01 -0.29157E-01 4984 0.351E-01 0.553E-01
DAV: 3 -0.754167413119E+04 0.20446E-02 -0.77095E-03 5360 0.784E-02 0.310E-01
DAV: 4 -0.754167396089E+04 0.17029E-03 -0.48145E-03 5056 0.620E-02 0.848E-02
DAV: 5 -0.754167393786E+04 0.23036E-04 -0.12106E-03 5336 0.300E-02 0.506E-02
DAV: 6 -0.754167390816E+04 0.29695E-04 -0.30692E-04 5256 0.161E-02 0.258E-02
DAV: 7 -0.754167389010E+04 0.18063E-04 -0.59001E-05 5336 0.858E-03 0.161E-02
DAV: 8 -0.754167385959E+04 0.30509E-04 -0.12875E-05 4040 0.107E-02 0.103E-02
DAV: 9 -0.754167384535E+04 0.14237E-04 -0.49371E-05 4976 0.751E-03 0.101E-02
DAV: 10 -0.754167383917E+04 0.61881E-05 -0.15153E-05 3216 0.370E-03
221 F= -.75416738E+04 E0= -.75416971E+04 d E =-.135269E+00
curvature: -7.18 expect dE=-0.489E+01 dE for cont linesearch -0.217E-06
trial: gam= 1.06600 g(F)= 0.681E+00 g(S)= 0.000E+00 ort =-0.803E-03 (trialstep = 0.300E+00)
search vector abs. value= 0.249E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754158066539E+04 0.93180E-01 -0.17257E+02 4544 0.954E+00 0.293E+00
DAV: 2 -0.754183052433E+04 -0.24986E+00 -0.33570E+00 4952 0.119E+00 0.189E+00
DAV: 3 -0.754180634648E+04 0.24178E-01 -0.87244E-02 5408 0.266E-01 0.107E+00
DAV: 4 -0.754180394329E+04 0.24032E-02 -0.56685E-02 5072 0.209E-01 0.280E-01
DAV: 5 -0.754180372410E+04 0.21918E-03 -0.12791E-02 5408 0.982E-02 0.159E-01
DAV: 6 -0.754180352803E+04 0.19607E-03 -0.37222E-03 5256 0.523E-02 0.845E-02
DAV: 7 -0.754180337344E+04 0.15459E-03 -0.80038E-04 5392 0.270E-02 0.522E-02
DAV: 8 -0.754180317088E+04 0.20256E-03 -0.21210E-04 6048 0.289E-02 0.275E-02
DAV: 9 -0.754180303584E+04 0.13504E-03 -0.23340E-04 6032 0.252E-02 0.224E-02
DAV: 10 -0.754180295405E+04 0.81790E-04 -0.20264E-04 5496 0.188E-02 0.209E-02
DAV: 11 -0.754180286940E+04 0.84654E-04 -0.28327E-05 4776 0.150E-02 0.174E-02
DAV: 12 -0.754180259070E+04 0.27870E-03 -0.16433E-04 6168 0.495E-02 0.155E-02
DAV: 13 -0.754180258041E+04 0.10285E-04 -0.43663E-04 5136 0.143E-02 0.151E-02
DAV: 14 -0.754180252048E+04 0.59929E-04 -0.11930E-05 4176 0.163E-02 0.108E-02
DAV: 15 -0.754180242222E+04 0.98266E-04 -0.12499E-04 6360 0.425E-02 0.849E-03
DAV: 16 -0.754180245180E+04 -0.29583E-04 -0.29443E-04 4984 0.946E-03 0.147E-02
DAV: 17 -0.754180245156E+04 0.24331E-06 -0.16701E-05 3824 0.274E-03
222 F= -.75418025E+04 E0= -.75418315E+04 d E =-.128612E+00
trial-energy change: -0.128612 1 .order -0.129670 -0.204199 -0.055142
step: 0.4184(harm= 0.4114) dis= 0.04053 next Energy= -7541.813230 (dE=-0.139E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754177836443E+04 0.24087E-01 -0.26699E+01 4544 0.375E+00 0.115E+00
DAV: 2 -0.754181664278E+04 -0.38278E-01 -0.51636E-01 4960 0.468E-01 0.743E-01
DAV: 3 -0.754181298772E+04 0.36551E-02 -0.13483E-02 5384 0.105E-01 0.417E-01
DAV: 4 -0.754181269801E+04 0.28970E-03 -0.89635E-03 5048 0.815E-02 0.111E-01
DAV: 5 -0.754181266787E+04 0.30138E-04 -0.22964E-03 5360 0.386E-02 0.657E-02
DAV: 6 -0.754181264044E+04 0.27431E-04 -0.63445E-04 5144 0.198E-02 0.339E-02
DAV: 7 -0.754181263208E+04 0.83623E-05 -0.12412E-04 5048 0.830E-03 0.192E-02
DAV: 8 -0.754181262900E+04 0.30783E-05 -0.25542E-05 3832 0.492E-03 0.871E-03
DAV: 9 -0.754181262851E+04 0.48897E-06 -0.11955E-05 2968 0.310E-03 0.364E-03
DAV: 10 -0.754181262852E+04 -0.52387E-08 -0.26912E-06 2616 0.138E-03
223 F= -.75418126E+04 E0= -.75418418E+04 d E =-.138789E+00
curvature: -7.51 expect dE=-0.523E+01 dE for cont linesearch -0.371E-04
trial: gam= 1.04303 g(F)= 0.697E+00 g(S)= 0.000E+00 ort =-0.111E-01 (trialstep = 0.291E+00)
search vector abs. value= 0.278E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754170979861E+04 0.10283E+00 -0.18005E+02 4544 0.973E+00 0.299E+00
DAV: 2 -0.754197074331E+04 -0.26094E+00 -0.34944E+00 5000 0.121E+00 0.192E+00
DAV: 3 -0.754194554036E+04 0.25203E-01 -0.89444E-02 5432 0.267E-01 0.108E+00
DAV: 4 -0.754194345584E+04 0.20845E-02 -0.57285E-02 5088 0.207E-01 0.276E-01
DAV: 5 -0.754194331748E+04 0.13836E-03 -0.12194E-02 5328 0.949E-02 0.157E-01
DAV: 6 -0.754194322755E+04 0.89928E-04 -0.33237E-03 5176 0.486E-02 0.827E-02
DAV: 7 -0.754194316626E+04 0.61288E-04 -0.66995E-04 5056 0.211E-02 0.481E-02
DAV: 8 -0.754194314746E+04 0.18804E-04 -0.19789E-04 5336 0.125E-02 0.204E-02
DAV: 9 -0.754194314667E+04 0.78607E-06 -0.78615E-05 5008 0.685E-03 0.102E-02
DAV: 10 -0.754194314602E+04 0.65519E-06 -0.11238E-05 3168 0.278E-03
224 F= -.75419431E+04 E0= -.75419721E+04 d E =-.130518E+00
trial-energy change: -0.130518 1 .order -0.130468 -0.199079 -0.061857
step: 0.4215(harm= 0.4215) dis= 0.04452 next Energy= -7541.957038 (dE=-0.144E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754190980621E+04 0.33340E-01 -0.36599E+01 4544 0.439E+00 0.134E+00
DAV: 2 -0.754196238281E+04 -0.52577E-01 -0.70663E-01 4992 0.546E-01 0.865E-01
DAV: 3 -0.754195733747E+04 0.50453E-02 -0.18078E-02 5440 0.121E-01 0.483E-01
DAV: 4 -0.754195696644E+04 0.37103E-03 -0.11536E-02 5032 0.928E-02 0.123E-01
DAV: 5 -0.754195693168E+04 0.34755E-04 -0.24130E-03 5352 0.429E-02 0.714E-02
DAV: 6 -0.754195690971E+04 0.21970E-04 -0.66536E-04 5160 0.220E-02 0.378E-02
DAV: 7 -0.754195689704E+04 0.12670E-04 -0.13236E-04 5080 0.952E-03 0.220E-02
DAV: 8 -0.754195689305E+04 0.39911E-05 -0.40736E-05 4600 0.570E-03 0.951E-03
DAV: 9 -0.754195689277E+04 0.28158E-06 -0.16885E-05 3096 0.328E-03 0.438E-03
DAV: 10 -0.754195689280E+04 -0.35798E-07 -0.30126E-06 2768 0.142E-03
225 F= -.75419569E+04 E0= -.75419857E+04 d E =-.144264E+00
curvature: -8.54 expect dE=-0.606E+01 dE for cont linesearch -0.212E-05
trial: gam= 0.98810 g(F)= 0.709E+00 g(S)= 0.000E+00 ort =-0.262E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.278E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754180640247E+04 0.15049E+00 -0.21408E+02 4544 0.106E+01 0.328E+00
DAV: 2 -0.754211964212E+04 -0.31324E+00 -0.41868E+00 4984 0.133E+00 0.210E+00
DAV: 3 -0.754208948250E+04 0.30160E-01 -0.10893E-01 5424 0.292E-01 0.119E+00
DAV: 4 -0.754208716979E+04 0.23127E-02 -0.73351E-02 5072 0.230E-01 0.335E-01
DAV: 5 -0.754208692970E+04 0.24009E-03 -0.24121E-02 5280 0.114E-01 0.204E-01
DAV: 6 -0.754208653971E+04 0.38999E-03 -0.49179E-03 5128 0.595E-02 0.990E-02
DAV: 7 -0.754208648468E+04 0.55030E-04 -0.10195E-03 5096 0.251E-02 0.549E-02
DAV: 8 -0.754208646422E+04 0.20463E-04 -0.23669E-04 5392 0.136E-02 0.266E-02
DAV: 9 -0.754208645701E+04 0.72124E-05 -0.93980E-05 5112 0.852E-03 0.994E-03
DAV: 10 -0.754208645691E+04 0.93365E-07 -0.16994E-05 3600 0.342E-03
226 F= -.75420865E+04 E0= -.75421152E+04 d E =-.129564E+00
trial-energy change: -0.129564 1 .order -0.129963 -0.223502 -0.036424
step: 0.3787(harm= 0.3778) dis= 0.04082 next Energy= -7542.090055 (dE=-0.133E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754207921312E+04 0.72439E-02 -0.83721E+00 4544 0.210E+00 0.642E-01
DAV: 2 -0.754209126779E+04 -0.12055E-01 -0.16202E-01 4984 0.262E-01 0.414E-01
DAV: 3 -0.754209011479E+04 0.11530E-02 -0.42472E-03 5392 0.579E-02 0.231E-01
DAV: 4 -0.754209004145E+04 0.73344E-04 -0.27598E-03 5048 0.452E-02 0.646E-02
DAV: 5 -0.754209003090E+04 0.10542E-04 -0.80588E-04 5344 0.223E-02 0.396E-02
DAV: 6 -0.754209001627E+04 0.14636E-04 -0.19332E-04 5112 0.116E-02 0.196E-02
DAV: 7 -0.754209001359E+04 0.26772E-05 -0.37749E-05 4448 0.490E-03 0.109E-02
DAV: 8 -0.754209001260E+04 0.99087E-06 -0.88909E-06 2936 0.276E-03 0.516E-03
DAV: 9 -0.754209001234E+04 0.26025E-06 -0.42117E-06 2584 0.185E-03 0.193E-03
DAV: 10 -0.754209001234E+04 -0.84401E-09 -0.10893E-06 2536 0.863E-04
227 F= -.75420900E+04 E0= -.75421188E+04 d E =-.133120E+00
curvature: -7.43 expect dE=-0.455E+01 dE for cont linesearch -0.272E-06
trial: gam= 0.86875 g(F)= 0.612E+00 g(S)= 0.000E+00 ort =-0.101E-02 (trialstep = 0.329E+00)
search vector abs. value= 0.216E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754197571669E+04 0.11430E+00 -0.17919E+02 4544 0.971E+00 0.299E+00
DAV: 2 -0.754223718735E+04 -0.26147E+00 -0.34993E+00 4992 0.122E+00 0.193E+00
DAV: 3 -0.754221184017E+04 0.25347E-01 -0.92810E-02 5424 0.273E-01 0.109E+00
DAV: 4 -0.754221034544E+04 0.14947E-02 -0.70453E-02 5064 0.219E-01 0.346E-01
DAV: 5 -0.754220957120E+04 0.77425E-03 -0.27333E-02 5224 0.116E-01 0.201E-01
DAV: 6 -0.754220916723E+04 0.40396E-03 -0.42178E-03 5048 0.581E-02 0.938E-02
DAV: 7 -0.754220913515E+04 0.32081E-04 -0.99331E-04 5224 0.241E-02 0.515E-02
DAV: 8 -0.754220911327E+04 0.21887E-04 -0.19823E-04 5344 0.125E-02 0.229E-02
DAV: 9 -0.754220910951E+04 0.37594E-05 -0.85621E-05 5160 0.772E-03 0.984E-03
DAV: 10 -0.754220910885E+04 0.65772E-06 -0.14105E-05 3480 0.326E-03
228 F= -.75422091E+04 E0= -.75422384E+04 d E =-.119097E+00
trial-energy change: -0.119097 1 .order -0.119178 -0.200974 -0.037381
step: 0.4038(harm= 0.4038) dis= 0.03938 next Energy= -7542.213461 (dE=-0.123E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754220126782E+04 0.78417E-02 -0.93575E+00 4544 0.222E+00 0.679E-01
DAV: 2 -0.754221479372E+04 -0.13526E-01 -0.18171E-01 4992 0.278E-01 0.440E-01
DAV: 3 -0.754221348679E+04 0.13069E-02 -0.48057E-03 5392 0.624E-02 0.247E-01
DAV: 4 -0.754221342346E+04 0.63326E-04 -0.33961E-03 5080 0.501E-02 0.789E-02
DAV: 5 -0.754221338099E+04 0.42473E-04 -0.11295E-03 5224 0.266E-02 0.462E-02
DAV: 6 -0.754221335813E+04 0.22861E-04 -0.22360E-04 5024 0.133E-02 0.216E-02
DAV: 7 -0.754221335616E+04 0.19670E-05 -0.52247E-05 5176 0.555E-03 0.120E-02
DAV: 8 -0.754221335473E+04 0.14285E-05 -0.97254E-06 2992 0.291E-03 0.545E-03
DAV: 9 -0.754221335452E+04 0.21595E-06 -0.53473E-06 2720 0.201E-03 0.222E-03
DAV: 10 -0.754221335452E+04 0.16589E-08 -0.13182E-06 2568 0.961E-04
229 F= -.75422134E+04 E0= -.75422427E+04 d E =-.123342E+00
curvature: -7.14 expect dE=-0.432E+01 dE for cont linesearch -0.224E-07
trial: gam= 0.98685 g(F)= 0.606E+00 g(S)= 0.000E+00 ort =-0.260E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.216E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754208435790E+04 0.12900E+00 -0.19558E+02 4544 0.101E+01 0.312E+00
DAV: 2 -0.754236968572E+04 -0.28533E+00 -0.38092E+00 4992 0.127E+00 0.201E+00
DAV: 3 -0.754234202663E+04 0.27659E-01 -0.97875E-02 5432 0.280E-01 0.113E+00
DAV: 4 -0.754233993390E+04 0.20927E-02 -0.63858E-02 5064 0.216E-01 0.312E-01
DAV: 5 -0.754233974485E+04 0.18905E-03 -0.17168E-02 5312 0.107E-01 0.191E-01
DAV: 6 -0.754233940908E+04 0.33577E-03 -0.42579E-03 5096 0.566E-02 0.955E-02
DAV: 7 -0.754233935196E+04 0.57126E-04 -0.90460E-04 5104 0.236E-02 0.512E-02
DAV: 8 -0.754233933299E+04 0.18966E-04 -0.21456E-04 5336 0.125E-02 0.203E-02
DAV: 9 -0.754233933306E+04 -0.74739E-07 -0.73628E-05 5000 0.692E-03 0.963E-03
DAV: 10 -0.754233933277E+04 0.29936E-06 -0.11232E-05 3280 0.284E-03
230 F= -.75423393E+04 E0= -.75423689E+04 d E =-.125978E+00
trial-energy change: -0.125978 1 .order -0.125883 -0.207837 -0.043929
step: 0.4350(harm= 0.4350) dis= 0.04411 next Energy= -7542.345125 (dE=-0.132E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754232695701E+04 0.12376E-01 -0.14054E+01 4544 0.272E+00 0.832E-01
DAV: 2 -0.754234725356E+04 -0.20297E-01 -0.27205E-01 4976 0.339E-01 0.537E-01
DAV: 3 -0.754234530563E+04 0.19479E-02 -0.70153E-03 5408 0.751E-02 0.299E-01
DAV: 4 -0.754234517173E+04 0.13389E-03 -0.44940E-03 5040 0.576E-02 0.825E-02
DAV: 5 -0.754234515501E+04 0.16721E-04 -0.11340E-03 5328 0.285E-02 0.512E-02
DAV: 6 -0.754234513030E+04 0.24711E-04 -0.30961E-04 5080 0.151E-02 0.256E-02
DAV: 7 -0.754234512612E+04 0.41860E-05 -0.63121E-05 5024 0.622E-03 0.139E-02
DAV: 8 -0.754234512450E+04 0.16135E-05 -0.13700E-05 3480 0.337E-03 0.527E-03
DAV: 9 -0.754234512472E+04 -0.21965E-06 -0.60866E-06 2808 0.205E-03 0.250E-03
DAV: 10 -0.754234512478E+04 -0.57975E-07 -0.13507E-06 2568 0.939E-04
231 F= -.75423451E+04 E0= -.75423748E+04 d E =-.131770E+00
curvature: -7.77 expect dE=-0.515E+01 dE for cont linesearch -0.112E-05
trial: gam= 1.09295 g(F)= 0.662E+00 g(S)= 0.000E+00 ort =-0.177E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.265E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754223411756E+04 0.11101E+00 -0.17855E+02 4544 0.969E+00 0.299E+00
DAV: 2 -0.754249474426E+04 -0.26063E+00 -0.34790E+00 4976 0.121E+00 0.191E+00
DAV: 3 -0.754246990457E+04 0.24840E-01 -0.89999E-02 5440 0.265E-01 0.107E+00
DAV: 4 -0.754246821185E+04 0.16927E-02 -0.58166E-02 5088 0.206E-01 0.306E-01
DAV: 5 -0.754246796759E+04 0.24426E-03 -0.17969E-02 5256 0.104E-01 0.188E-01
DAV: 6 -0.754246760458E+04 0.36301E-03 -0.38376E-03 5088 0.548E-02 0.898E-02
DAV: 7 -0.754246756197E+04 0.42612E-04 -0.84933E-04 5152 0.227E-02 0.492E-02
DAV: 8 -0.754246754367E+04 0.18300E-04 -0.19545E-04 5376 0.116E-02 0.210E-02
DAV: 9 -0.754246754148E+04 0.21879E-05 -0.71532E-05 4848 0.685E-03 0.879E-03
DAV: 10 -0.754246754114E+04 0.33760E-06 -0.11215E-05 3120 0.276E-03
232 F= -.75424675E+04 E0= -.75424973E+04 d E =-.122416E+00
trial-energy change: -0.122416 1 .order -0.122799 -0.194767 -0.050832
step: 0.4016(harm= 0.3993) dis= 0.04660 next Energy= -7542.476698 (dE=-0.132E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754244646925E+04 0.21072E-01 -0.23274E+01 4544 0.350E+00 0.107E+00
DAV: 2 -0.754248006720E+04 -0.33598E-01 -0.45026E-01 4976 0.437E-01 0.686E-01
DAV: 3 -0.754247689118E+04 0.31760E-02 -0.11671E-02 5408 0.958E-02 0.382E-01
DAV: 4 -0.754247670546E+04 0.18572E-03 -0.73600E-03 5032 0.739E-02 0.108E-01
DAV: 5 -0.754247667332E+04 0.32147E-04 -0.20767E-03 5320 0.373E-02 0.674E-02
DAV: 6 -0.754247662543E+04 0.47888E-04 -0.50180E-04 5104 0.196E-02 0.324E-02
DAV: 7 -0.754247661939E+04 0.60333E-05 -0.10796E-04 5096 0.810E-03 0.178E-02
DAV: 8 -0.754247661651E+04 0.28835E-05 -0.23216E-05 3696 0.418E-03 0.740E-03
DAV: 9 -0.754247661638E+04 0.13021E-06 -0.10268E-05 2728 0.266E-03 0.309E-03
DAV: 10 -0.754247661637E+04 0.50932E-08 -0.23019E-06 2568 0.120E-03
233 F= -.75424766E+04 E0= -.75425064E+04 d E =-.131492E+00
curvature: -8.02 expect dE=-0.525E+01 dE for cont linesearch -0.431E-06
trial: gam= 0.98055 g(F)= 0.655E+00 g(S)= 0.000E+00 ort =-0.119E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.262E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754233868608E+04 0.13793E+00 -0.20199E+02 4544 0.103E+01 0.317E+00
DAV: 2 -0.754263291620E+04 -0.29423E+00 -0.39227E+00 4976 0.129E+00 0.204E+00
DAV: 3 -0.754260466833E+04 0.28248E-01 -0.10240E-01 5424 0.286E-01 0.115E+00
DAV: 4 -0.754260296736E+04 0.17010E-02 -0.77122E-02 5112 0.229E-01 0.366E-01
DAV: 5 -0.754260209956E+04 0.86781E-03 -0.30821E-02 5240 0.124E-01 0.212E-01
DAV: 6 -0.754260162109E+04 0.47847E-03 -0.45317E-03 5056 0.611E-02 0.983E-02
DAV: 7 -0.754260158901E+04 0.32079E-04 -0.11082E-03 5280 0.253E-02 0.539E-02
DAV: 8 -0.754260156438E+04 0.24624E-04 -0.22469E-04 5320 0.127E-02 0.235E-02
DAV: 9 -0.754260156130E+04 0.30832E-05 -0.95241E-05 5144 0.784E-03 0.993E-03
DAV: 10 -0.754260156082E+04 0.48088E-06 -0.14862E-05 3472 0.330E-03
234 F= -.75426016E+04 E0= -.75426319E+04 d E =-.124944E+00
trial-energy change: -0.124944 1 .order -0.125077 -0.206813 -0.043342
step: 0.4003(harm= 0.4003) dis= 0.04699 next Energy= -7542.607439 (dE=-0.131E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754258896417E+04 0.12597E-01 -0.14203E+01 4544 0.273E+00 0.834E-01
DAV: 2 -0.754260941408E+04 -0.20450E-01 -0.27393E-01 4976 0.341E-01 0.539E-01
DAV: 3 -0.754260747065E+04 0.19434E-02 -0.71981E-03 5408 0.760E-02 0.302E-01
DAV: 4 -0.754260737808E+04 0.92567E-04 -0.49688E-03 5096 0.607E-02 0.965E-02
DAV: 5 -0.754260731483E+04 0.63249E-04 -0.16942E-03 5224 0.327E-02 0.567E-02
DAV: 6 -0.754260727857E+04 0.36257E-04 -0.32424E-04 5048 0.162E-02 0.263E-02
DAV: 7 -0.754260727602E+04 0.25565E-05 -0.78836E-05 5264 0.674E-03 0.145E-02
DAV: 8 -0.754260727387E+04 0.21454E-05 -0.14286E-05 3136 0.341E-03 0.635E-03
DAV: 9 -0.754260727371E+04 0.15929E-06 -0.78430E-06 2808 0.236E-03 0.260E-03
DAV: 10 -0.754260727373E+04 -0.14901E-07 -0.18460E-06 2584 0.112E-03
235 F= -.75426073E+04 E0= -.75426379E+04 d E =-.130657E+00
curvature: -8.01 expect dE=-0.503E+01 dE for cont linesearch -0.225E-07
trial: gam= 0.95074 g(F)= 0.628E+00 g(S)= 0.000E+00 ort =-0.271E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.243E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754246097481E+04 0.14630E+00 -0.20858E+02 4544 0.105E+01 0.322E+00
DAV: 2 -0.754276491287E+04 -0.30394E+00 -0.40470E+00 4952 0.131E+00 0.206E+00
DAV: 3 -0.754273575665E+04 0.29156E-01 -0.10545E-01 5408 0.287E-01 0.116E+00
DAV: 4 -0.754273343138E+04 0.23253E-02 -0.66631E-02 5080 0.220E-01 0.317E-01
DAV: 5 -0.754273327959E+04 0.15179E-03 -0.18803E-02 5360 0.110E-01 0.197E-01
DAV: 6 -0.754273291355E+04 0.36605E-03 -0.44688E-03 5152 0.579E-02 0.986E-02
DAV: 7 -0.754273285266E+04 0.60886E-04 -0.96123E-04 5096 0.244E-02 0.531E-02
DAV: 8 -0.754273283165E+04 0.21012E-04 -0.23188E-04 5368 0.127E-02 0.222E-02
DAV: 9 -0.754273283064E+04 0.10118E-05 -0.86827E-05 5096 0.725E-03 0.966E-03
DAV: 10 -0.754273283045E+04 0.19008E-06 -0.11908E-05 3344 0.296E-03
236 F= -.75427328E+04 E0= -.75427641E+04 d E =-.125557E+00
trial-energy change: -0.125557 1 .order -0.125466 -0.209004 -0.041927
step: 0.4168(harm= 0.4168) dis= 0.04753 next Energy= -7542.738000 (dE=-0.131E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754272103997E+04 0.11791E-01 -0.13140E+01 4544 0.263E+00 0.801E-01
DAV: 2 -0.754273998263E+04 -0.18943E-01 -0.25334E-01 4944 0.328E-01 0.517E-01
DAV: 3 -0.754273817588E+04 0.18067E-02 -0.65912E-03 5384 0.721E-02 0.287E-01
DAV: 4 -0.754273805070E+04 0.12518E-03 -0.41138E-03 5056 0.548E-02 0.784E-02
DAV: 5 -0.754273803848E+04 0.12224E-04 -0.10889E-03 5392 0.274E-02 0.491E-02
DAV: 6 -0.754273801550E+04 0.22977E-04 -0.28692E-04 5120 0.144E-02 0.247E-02
DAV: 7 -0.754273801150E+04 0.39992E-05 -0.58204E-05 5000 0.602E-03 0.134E-02
DAV: 8 -0.754273801001E+04 0.14924E-05 -0.13054E-05 3360 0.322E-03 0.543E-03
DAV: 9 -0.754273801015E+04 -0.13554E-06 -0.61806E-06 2776 0.201E-03 0.234E-03
DAV: 10 -0.754273801021E+04 -0.66648E-07 -0.12687E-06 2608 0.929E-04
237 F= -.75427380E+04 E0= -.75427695E+04 d E =-.130736E+00
curvature: -8.06 expect dE=-0.518E+01 dE for cont linesearch -0.904E-06
trial: gam= 1.02487 g(F)= 0.643E+00 g(S)= 0.000E+00 ort =-0.165E-02 (trialstep = 0.325E+00)
search vector abs. value= 0.261E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754257450636E+04 0.16350E+00 -0.21520E+02 4544 0.106E+01 0.327E+00
DAV: 2 -0.754288913047E+04 -0.31462E+00 -0.41946E+00 4968 0.133E+00 0.209E+00
DAV: 3 -0.754285924769E+04 0.29883E-01 -0.10905E-01 5408 0.287E-01 0.118E+00
DAV: 4 -0.754285679100E+04 0.24567E-02 -0.66520E-02 5064 0.221E-01 0.312E-01
DAV: 5 -0.754285673457E+04 0.56430E-04 -0.18124E-02 5368 0.107E-01 0.191E-01
DAV: 6 -0.754285643661E+04 0.29796E-03 -0.45033E-03 5152 0.571E-02 0.997E-02
DAV: 7 -0.754285635687E+04 0.79740E-04 -0.97494E-04 5096 0.250E-02 0.538E-02
DAV: 8 -0.754285633449E+04 0.22377E-04 -0.24261E-04 5344 0.132E-02 0.241E-02
DAV: 9 -0.754285633162E+04 0.28701E-05 -0.92258E-05 5120 0.768E-03 0.955E-03
DAV: 10 -0.754285633127E+04 0.34962E-06 -0.13173E-05 3320 0.303E-03
238 F= -.75428563E+04 E0= -.75428880E+04 d E =-.118321E+00
trial-energy change: -0.118321 1 .order -0.118900 -0.208468 -0.029333
step: 0.3794(harm= 0.3782) dis= 0.04531 next Energy= -7542.858786 (dE=-0.121E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754285093716E+04 0.53945E-02 -0.60424E+00 4544 0.178E+00 0.544E-01
DAV: 2 -0.754285964782E+04 -0.87107E-02 -0.11664E-01 4944 0.222E-01 0.349E-01
DAV: 3 -0.754285881867E+04 0.82915E-03 -0.30395E-03 5368 0.483E-02 0.194E-01
DAV: 4 -0.754285876185E+04 0.56827E-04 -0.18462E-03 5104 0.369E-02 0.511E-02
DAV: 5 -0.754285875868E+04 0.31701E-05 -0.46993E-04 5392 0.177E-02 0.316E-02
DAV: 6 -0.754285875079E+04 0.78909E-05 -0.12675E-04 5152 0.941E-03 0.167E-02
DAV: 7 -0.754285874812E+04 0.26614E-05 -0.24266E-05 3160 0.411E-03 0.899E-03
DAV: 8 -0.754285874745E+04 0.67378E-06 -0.72202E-06 2720 0.236E-03 0.386E-03
DAV: 9 -0.754285874739E+04 0.62777E-07 -0.29611E-06 2560 0.142E-03 0.156E-03
DAV: 10 -0.754285874738E+04 0.68394E-08 -0.66415E-07 2496 0.678E-04
239 F= -.75428587E+04 E0= -.75428904E+04 d E =-.120737E+00
curvature: -7.70 expect dE=-0.450E+01 dE for cont linesearch -0.225E-06
trial: gam= 0.89906 g(F)= 0.585E+00 g(S)= 0.000E+00 ort =-0.873E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.217E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754272478452E+04 0.13396E+00 -0.19062E+02 4544 0.100E+01 0.307E+00
DAV: 2 -0.754300173088E+04 -0.27695E+00 -0.37019E+00 4960 0.125E+00 0.198E+00
DAV: 3 -0.754297511241E+04 0.26618E-01 -0.98193E-02 5424 0.277E-01 0.112E+00
DAV: 4 -0.754297353304E+04 0.15794E-02 -0.73841E-02 5104 0.224E-01 0.367E-01
DAV: 5 -0.754297253803E+04 0.99501E-03 -0.30470E-02 5120 0.123E-01 0.209E-01
DAV: 6 -0.754297208481E+04 0.45322E-03 -0.41849E-03 5032 0.597E-02 0.972E-02
DAV: 7 -0.754297205417E+04 0.30636E-04 -0.11278E-03 5312 0.256E-02 0.535E-02
DAV: 8 -0.754297202916E+04 0.25009E-04 -0.22094E-04 5304 0.127E-02 0.248E-02
DAV: 9 -0.754297202489E+04 0.42747E-05 -0.93286E-05 5160 0.811E-03 0.981E-03
DAV: 10 -0.754297202447E+04 0.42212E-06 -0.15864E-05 3512 0.348E-03
240 F= -.75429720E+04 E0= -.75430038E+04 d E =-.113277E+00
trial-energy change: -0.113277 1 .order -0.113478 -0.196166 -0.030789
step: 0.3984(harm= 0.3984) dis= 0.04395 next Energy= -7542.975091 (dE=-0.116E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754296637680E+04 0.56481E-02 -0.66090E+00 4544 0.187E+00 0.567E-01
DAV: 2 -0.754297588365E+04 -0.95069E-02 -0.12760E-01 4960 0.233E-01 0.368E-01
DAV: 3 -0.754297496885E+04 0.91480E-03 -0.33619E-03 5440 0.516E-02 0.206E-01
DAV: 4 -0.754297492355E+04 0.45304E-04 -0.23184E-03 5144 0.418E-02 0.676E-02
DAV: 5 -0.754297488863E+04 0.34916E-04 -0.79151E-04 5184 0.228E-02 0.390E-02
DAV: 6 -0.754297487162E+04 0.17013E-04 -0.14650E-04 4968 0.111E-02 0.182E-02
DAV: 7 -0.754297487015E+04 0.14710E-05 -0.38536E-05 4848 0.480E-03 0.101E-02
DAV: 8 -0.754297486905E+04 0.10963E-05 -0.72993E-06 2872 0.248E-03 0.472E-03
DAV: 9 -0.754297486885E+04 0.20713E-06 -0.38205E-06 2768 0.181E-03 0.181E-03
DAV: 10 -0.754297486885E+04 -0.10186E-08 -0.11011E-06 2624 0.915E-04
241 F= -.75429749E+04 E0= -.75430068E+04 d E =-.116121E+00
curvature: -7.40 expect dE=-0.408E+01 dE for cont linesearch -0.101E-08
trial: gam= 0.93830 g(F)= 0.552E+00 g(S)= 0.000E+00 ort =-0.544E-04 (trialstep = 0.348E+00)
search vector abs. value= 0.197E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754284089084E+04 0.13398E+00 -0.18691E+02 4544 0.992E+00 0.303E+00
DAV: 2 -0.754311415477E+04 -0.27326E+00 -0.36326E+00 4976 0.124E+00 0.195E+00
DAV: 3 -0.754308789141E+04 0.26263E-01 -0.95880E-02 5424 0.272E-01 0.110E+00
DAV: 4 -0.754308627667E+04 0.16147E-02 -0.66180E-02 5136 0.217E-01 0.349E-01
DAV: 5 -0.754308551219E+04 0.76449E-03 -0.24812E-02 5192 0.117E-01 0.204E-01
DAV: 6 -0.754308506388E+04 0.44831E-03 -0.39140E-03 4984 0.580E-02 0.950E-02
DAV: 7 -0.754308503430E+04 0.29586E-04 -0.10578E-03 5264 0.246E-02 0.519E-02
DAV: 8 -0.754308501029E+04 0.24001E-04 -0.19602E-04 5288 0.121E-02 0.221E-02
DAV: 9 -0.754308500821E+04 0.20875E-05 -0.78685E-05 5120 0.731E-03 0.969E-03
DAV: 10 -0.754308500757E+04 0.63566E-06 -0.12619E-05 3312 0.321E-03
242 F= -.75430850E+04 E0= -.75431182E+04 d E =-.110139E+00
trial-energy change: -0.110139 1 .order -0.109900 -0.192170 -0.027629
step: 0.4069(harm= 0.4069) dis= 0.04345 next Energy= -7543.087088 (dE=-0.112E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754308044904E+04 0.45592E-02 -0.52716E+00 4544 0.167E+00 0.505E-01
DAV: 2 -0.754308808753E+04 -0.76385E-02 -0.10193E-01 5000 0.208E-01 0.327E-01
DAV: 3 -0.754308735417E+04 0.73336E-03 -0.26808E-03 5416 0.458E-02 0.182E-01
DAV: 4 -0.754308731340E+04 0.40769E-04 -0.17307E-03 5160 0.365E-02 0.581E-02
DAV: 5 -0.754308729176E+04 0.21647E-04 -0.56533E-04 5200 0.196E-02 0.346E-02
DAV: 6 -0.754308727775E+04 0.14010E-04 -0.11361E-04 4984 0.984E-03 0.161E-02
DAV: 7 -0.754308727655E+04 0.11990E-05 -0.28729E-05 4184 0.419E-03 0.874E-03
DAV: 8 -0.754308727570E+04 0.84954E-06 -0.58240E-06 2896 0.231E-03 0.375E-03
DAV: 9 -0.754308727554E+04 0.15783E-06 -0.28425E-06 2736 0.163E-03 0.168E-03
DAV: 10 -0.754308727549E+04 0.54395E-07 -0.91130E-07 2640 0.966E-04
243 F= -.75430873E+04 E0= -.75431208E+04 d E =-.112407E+00
curvature: -7.25 expect dE=-0.414E+01 dE for cont linesearch -0.823E-06
trial: gam= 1.03398 g(F)= 0.570E+00 g(S)= 0.000E+00 ort =-0.149E-02 (trialstep = 0.328E+00)
search vector abs. value= 0.216E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754295598083E+04 0.13129E+00 -0.18228E+02 4544 0.978E+00 0.299E+00
DAV: 2 -0.754322245371E+04 -0.26647E+00 -0.35390E+00 4976 0.122E+00 0.192E+00
DAV: 3 -0.754319711255E+04 0.25341E-01 -0.90517E-02 5400 0.259E-01 0.107E+00
DAV: 4 -0.754319460459E+04 0.25080E-02 -0.50805E-02 5072 0.196E-01 0.258E-01
DAV: 5 -0.754319464275E+04 -0.38156E-04 -0.99737E-03 5352 0.853E-02 0.140E-01
DAV: 6 -0.754319460434E+04 0.38404E-04 -0.27446E-03 5312 0.409E-02 0.724E-02
DAV: 7 -0.754319455224E+04 0.52100E-04 -0.52522E-04 5272 0.182E-02 0.446E-02
DAV: 8 -0.754319452557E+04 0.26670E-04 -0.20964E-04 5328 0.137E-02 0.202E-02
DAV: 9 -0.754319451901E+04 0.65575E-05 -0.57658E-05 5280 0.738E-03 0.111E-02
DAV: 10 -0.754319451385E+04 0.51671E-05 -0.15306E-05 3432 0.461E-03
244 F= -.75431945E+04 E0= -.75432300E+04 d E =-.107238E+00
trial-energy change: -0.107238 1 .order -0.107706 -0.186564 -0.028849
step: 0.3892(harm= 0.3879) dis= 0.04449 next Energy= -7543.197206 (dE=-0.110E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754318891184E+04 0.56072E-02 -0.63662E+00 4544 0.183E+00 0.555E-01
DAV: 2 -0.754319810184E+04 -0.91900E-02 -0.12256E-01 4952 0.228E-01 0.357E-01
DAV: 3 -0.754319722353E+04 0.87831E-03 -0.31761E-03 5368 0.490E-02 0.197E-01
DAV: 4 -0.754319712519E+04 0.98338E-04 -0.17487E-03 5160 0.380E-02 0.480E-02
DAV: 5 -0.754319711841E+04 0.67816E-05 -0.39686E-04 5488 0.180E-02 0.275E-02
DAV: 6 -0.754319710577E+04 0.12639E-04 -0.10592E-04 5328 0.993E-03 0.151E-02
DAV: 7 -0.754319709395E+04 0.11821E-04 -0.25947E-05 3928 0.625E-03 0.103E-02
DAV: 8 -0.754319707809E+04 0.15856E-04 -0.93569E-06 3504 0.715E-03 0.797E-03
DAV: 9 -0.754319707003E+04 0.80670E-05 -0.23504E-05 4312 0.496E-03 0.786E-03
DAV: 10 -0.754319706553E+04 0.45000E-05 -0.62657E-06 2936 0.270E-03
245 F= -.75431971E+04 E0= -.75432342E+04 d E =-.109790E+00
curvature: -7.36 expect dE=-0.411E+01 dE for cont linesearch -0.846E-06
trial: gam= 0.97223 g(F)= 0.559E+00 g(S)= 0.000E+00 ort =-0.158E-02 (trialstep = 0.340E+00)
search vector abs. value= 0.210E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754306435455E+04 0.13272E+00 -0.18904E+02 4544 0.997E+00 0.304E+00
DAV: 2 -0.754333875382E+04 -0.27440E+00 -0.36507E+00 4960 0.124E+00 0.196E+00
DAV: 3 -0.754331232588E+04 0.26428E-01 -0.93518E-02 5408 0.267E-01 0.110E+00
DAV: 4 -0.754330976734E+04 0.25585E-02 -0.58120E-02 5072 0.206E-01 0.283E-01
DAV: 5 -0.754330978903E+04 -0.21687E-04 -0.16647E-02 5312 0.993E-02 0.178E-01
DAV: 6 -0.754330952189E+04 0.26714E-03 -0.40935E-03 5184 0.527E-02 0.969E-02
DAV: 7 -0.754330943553E+04 0.86358E-04 -0.95385E-04 5168 0.246E-02 0.519E-02
DAV: 8 -0.754330939365E+04 0.41878E-04 -0.22401E-04 5384 0.156E-02 0.271E-02
DAV: 9 -0.754330936432E+04 0.29332E-04 -0.11644E-04 5624 0.123E-02 0.135E-02
DAV: 10 -0.754330934642E+04 0.17899E-04 -0.46289E-05 5120 0.831E-03 0.122E-02
DAV: 11 -0.754330933104E+04 0.15388E-04 -0.15808E-05 3704 0.581E-03 0.114E-02
DAV: 12 -0.754330932829E+04 0.27402E-05 -0.12037E-05 3168 0.267E-03
246 F= -.75433093E+04 E0= -.75433479E+04 d E =-.112263E+00
trial-energy change: -0.112263 1 .order -0.112513 -0.189717 -0.035309
step: 0.4180(harm= 0.4180) dis= 0.04827 next Energy= -7543.313616 (dE=-0.117E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754330066120E+04 0.86698E-02 -0.98888E+00 4544 0.228E+00 0.691E-01
DAV: 2 -0.754331484345E+04 -0.14182E-01 -0.18994E-01 4952 0.284E-01 0.447E-01
DAV: 3 -0.754331345139E+04 0.13921E-02 -0.49509E-03 5408 0.622E-02 0.248E-01
DAV: 4 -0.754331322956E+04 0.22183E-03 -0.29421E-03 5176 0.518E-02 0.660E-02
DAV: 5 -0.754331318472E+04 0.44835E-04 -0.11081E-03 5512 0.283E-02 0.456E-02
DAV: 6 -0.754331310652E+04 0.78200E-04 -0.27189E-04 5424 0.179E-02 0.302E-02
DAV: 7 -0.754331301905E+04 0.87471E-04 -0.68581E-05 5880 0.143E-02 0.255E-02
DAV: 8 -0.754331295604E+04 0.63012E-04 -0.79931E-05 5392 0.112E-02 0.255E-02
DAV: 9 -0.754331298652E+04 -0.30478E-04 -0.40591E-05 4608 0.502E-03 0.268E-02
DAV: 10 -0.754331302890E+04 -0.42386E-04 -0.20238E-06 3672 0.633E-03 0.259E-02
DAV: 11 -0.754331327039E+04 -0.24148E-03 -0.22331E-04 6968 0.586E-02 0.200E-02
DAV: 12 -0.754331338454E+04 -0.11416E-03 -0.90693E-04 5192 0.225E-02 0.161E-02
DAV: 13 -0.754331343700E+04 -0.52456E-04 -0.92820E-05 5896 0.248E-02 0.141E-02
DAV: 14 -0.754331348358E+04 -0.46581E-04 -0.20323E-04 5768 0.239E-02 0.176E-02
DAV: 15 -0.754331352403E+04 -0.40450E-04 -0.17195E-04 5752 0.195E-02 0.227E-02
DAV: 16 -0.754331354950E+04 -0.25467E-04 -0.57497E-05 5232 0.147E-02 0.239E-02
DAV: 17 -0.754331357244E+04 -0.22939E-04 -0.26754E-05 4728 0.153E-02 0.230E-02
DAV: 18 -0.754331360019E+04 -0.27757E-04 -0.61550E-05 5576 0.159E-02 0.237E-02
DAV: 19 -0.754331352371E+04 0.76482E-04 -0.14533E-04 6024 0.381E-02 0.313E-02
DAV: 20 -0.754331347790E+04 0.45815E-04 -0.23500E-04 6184 0.229E-02 0.278E-02
DAV: 21 -0.754331348304E+04 -0.51400E-05 -0.17218E-04 4992 0.887E-03 0.204E-02
DAV: 22 -0.754331345078E+04 0.32259E-04 -0.95757E-06 4104 0.149E-02 0.227E-02
DAV: 23 -0.754331347284E+04 -0.22067E-04 -0.86924E-06 3816 0.981E-03 0.181E-02
DAV: 24 -0.754331350579E+04 -0.32950E-04 -0.19029E-05 4272 0.210E-02 0.147E-02
DAV: 25 -0.754331354570E+04 -0.39909E-04 -0.19818E-04 6608 0.331E-02 0.147E-02
DAV: 26 -0.754331358868E+04 -0.42974E-04 -0.30011E-04 5360 0.190E-02 0.193E-02
DAV: 27 -0.754331361247E+04 -0.23797E-04 -0.13033E-04 5304 0.103E-02 0.258E-02
DAV: 28 -0.754331362025E+04 -0.77772E-05 -0.10035E-05 3696 0.431E-03
247 F= -.75433136E+04 E0= -.75433483E+04 d E =-.116555E+00
curvature: -7.85 expect dE=-0.467E+01 dE for cont linesearch -0.282E-07
trial: gam= 1.05473 g(F)= 0.595E+00 g(S)= 0.000E+00 ort = 0.274E-03 (trialstep = 0.312E+00)
search vector abs. value= 0.239E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754319816378E+04 0.11545E+00 -0.17968E+02 4544 0.971E+00 0.297E+00
DAV: 2 -0.754345723208E+04 -0.25907E+00 -0.34577E+00 4960 0.121E+00 0.192E+00
DAV: 3 -0.754343243920E+04 0.24793E-01 -0.96908E-02 5424 0.271E-01 0.109E+00
DAV: 4 -0.754343217685E+04 0.26234E-03 -0.96359E-02 5200 0.232E-01 0.442E-01
DAV: 5 -0.754342950092E+04 0.26759E-02 -0.50933E-02 5032 0.135E-01 0.201E-01
DAV: 6 -0.754342918614E+04 0.31478E-03 -0.43370E-03 5040 0.599E-02 0.100E-01
DAV: 7 -0.754342907564E+04 0.11050E-03 -0.12821E-03 5424 0.304E-02 0.561E-02
DAV: 8 -0.754342894657E+04 0.12906E-03 -0.21677E-04 6056 0.218E-02 0.304E-02
DAV: 9 -0.754342882515E+04 0.12143E-03 -0.16538E-04 6104 0.209E-02 0.245E-02
DAV: 10 -0.754342878608E+04 0.39067E-04 -0.18988E-04 5112 0.119E-02 0.260E-02
DAV: 11 -0.754342878992E+04 -0.38375E-05 -0.16733E-05 3496 0.254E-03
248 F= -.75434288E+04 E0= -.75434686E+04 d E =-.115170E+00
trial-energy change: -0.115170 1 .order -0.115342 -0.185641 -0.045043
step: 0.4117(harm= 0.4117) dis= 0.05163 next Energy= -7543.436178 (dE=-0.123E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754341238665E+04 0.16399E-01 -0.18449E+01 4544 0.311E+00 0.947E-01
DAV: 2 -0.754343851914E+04 -0.26132E-01 -0.35321E-01 4952 0.388E-01 0.616E-01
DAV: 3 -0.754343578794E+04 0.27312E-02 -0.10335E-02 5416 0.923E-02 0.348E-01
DAV: 4 -0.754343514266E+04 0.64528E-03 -0.93442E-03 5520 0.976E-02 0.173E-01
DAV: 5 -0.754343442978E+04 0.71288E-03 -0.63227E-03 5384 0.599E-02 0.832E-02
DAV: 6 -0.754343397506E+04 0.45472E-03 -0.79032E-04 5400 0.403E-02 0.552E-02
DAV: 7 -0.754343349462E+04 0.48044E-03 -0.34056E-04 6920 0.410E-02 0.371E-02
DAV: 8 -0.754343315079E+04 0.34383E-03 -0.27808E-04 6512 0.437E-02 0.291E-02
DAV: 9 -0.754343312349E+04 0.27306E-04 -0.71950E-04 5152 0.230E-02 0.290E-02
DAV: 10 -0.754343308621E+04 0.37275E-04 -0.92029E-05 5160 0.918E-03 0.198E-02
DAV: 11 -0.754343302214E+04 0.64072E-04 -0.13488E-05 4256 0.174E-02 0.120E-02
DAV: 12 -0.754343300758E+04 0.14557E-04 -0.70471E-05 4920 0.966E-03 0.862E-03
DAV: 13 -0.754343300570E+04 0.18802E-05 -0.30279E-05 4720 0.616E-03
249 F= -.75434330E+04 E0= -.75434790E+04 d E =-.119385E+00
curvature: -8.27 expect dE=-0.504E+01 dE for cont linesearch -0.301E-05
trial: gam= 1.03027 g(F)= 0.610E+00 g(S)= 0.000E+00 ort =-0.295E-02 (trialstep = 0.305E+00)
search vector abs. value= 0.260E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754329663608E+04 0.13637E+00 -0.18732E+02 4544 0.991E+00 0.304E+00
DAV: 2 -0.754356848292E+04 -0.27185E+00 -0.36249E+00 4952 0.124E+00 0.195E+00
DAV: 3 -0.754354239710E+04 0.26086E-01 -0.96846E-02 5392 0.265E-01 0.109E+00
DAV: 4 -0.754354111908E+04 0.12780E-02 -0.73533E-02 5144 0.215E-01 0.368E-01
DAV: 5 -0.754354015499E+04 0.96409E-03 -0.37676E-02 5232 0.121E-01 0.219E-01
DAV: 6 -0.754353960374E+04 0.55125E-03 -0.46110E-03 4976 0.591E-02 0.997E-02
DAV: 7 -0.754353957393E+04 0.29816E-04 -0.13007E-03 5224 0.280E-02 0.566E-02
DAV: 8 -0.754353954772E+04 0.26211E-04 -0.29995E-04 5352 0.142E-02 0.322E-02
DAV: 9 -0.754353953546E+04 0.12259E-04 -0.11529E-04 5168 0.934E-03 0.104E-02
DAV: 10 -0.754353953631E+04 -0.85140E-06 -0.25539E-05 4088 0.409E-03
250 F= -.75435395E+04 E0= -.75435862E+04 d E =-.106531E+00
trial-energy change: -0.106531 1 .order -0.107076 -0.185359 -0.028794
step: 0.3629(harm= 0.3615) dis= 0.04762 next Energy= -7543.542248 (dE=-0.109E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754353366761E+04 0.58678E-02 -0.66641E+00 4544 0.187E+00 0.569E-01
DAV: 2 -0.754354320711E+04 -0.95395E-02 -0.12791E-01 4944 0.233E-01 0.367E-01
DAV: 3 -0.754354229417E+04 0.91294E-03 -0.34347E-03 5360 0.503E-02 0.203E-01
DAV: 4 -0.754354225883E+04 0.35335E-04 -0.23223E-03 5120 0.404E-02 0.682E-02
DAV: 5 -0.754354222713E+04 0.31700E-04 -0.99251E-04 5224 0.226E-02 0.415E-02
DAV: 6 -0.754354220594E+04 0.21189E-04 -0.17026E-04 4968 0.112E-02 0.189E-02
DAV: 7 -0.754354220453E+04 0.14189E-05 -0.45097E-05 4952 0.522E-03 0.106E-02
DAV: 8 -0.754354220347E+04 0.10551E-05 -0.97114E-06 2728 0.267E-03 0.605E-03
DAV: 9 -0.754354220298E+04 0.49095E-06 -0.44165E-06 2696 0.197E-03 0.194E-03
DAV: 10 -0.754354220301E+04 -0.30646E-07 -0.14259E-06 2560 0.101E-03
251 F= -.75435422E+04 E0= -.75435891E+04 d E =-.109197E+00
curvature: -7.73 expect dE=-0.407E+01 dE for cont linesearch -0.248E-06
trial: gam= 0.84762 g(F)= 0.527E+00 g(S)= 0.000E+00 ort =-0.914E-03 (trialstep = 0.317E+00)
search vector abs. value= 0.192E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754344893652E+04 0.93266E-01 -0.14786E+02 4544 0.881E+00 0.270E+00
DAV: 2 -0.754366293374E+04 -0.21400E+00 -0.28576E+00 4928 0.110E+00 0.174E+00
DAV: 3 -0.754364212509E+04 0.20809E-01 -0.75772E-02 5408 0.236E-01 0.970E-01
DAV: 4 -0.754363998793E+04 0.21372E-02 -0.41283E-02 5032 0.178E-01 0.241E-01
DAV: 5 -0.754364009650E+04 -0.10857E-03 -0.95492E-03 5416 0.839E-02 0.151E-01
DAV: 6 -0.754363998467E+04 0.11184E-03 -0.32919E-03 5216 0.453E-02 0.926E-02
DAV: 7 -0.754363988403E+04 0.10063E-03 -0.79942E-04 5008 0.219E-02 0.455E-02
DAV: 8 -0.754363986564E+04 0.18394E-04 -0.18103E-04 5264 0.113E-02 0.173E-02
DAV: 9 -0.754363986682E+04 -0.11853E-05 -0.54360E-05 4960 0.610E-03 0.894E-03
DAV: 10 -0.754363986591E+04 0.91374E-06 -0.10189E-05 3040 0.284E-03
252 F= -.75436399E+04 E0= -.75436875E+04 d E =-.976629E-01
trial-energy change: -0.097663 1 .order -0.097857 -0.166673 -0.029042
step: 0.3837(harm= 0.3837) dis= 0.04316 next Energy= -7543.643124 (dE=-0.101E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754363447836E+04 0.53885E-02 -0.65846E+00 4544 0.186E+00 0.567E-01
DAV: 2 -0.754364393489E+04 -0.94565E-02 -0.12673E-01 4936 0.232E-01 0.367E-01
DAV: 3 -0.754364301989E+04 0.91500E-03 -0.33659E-03 5384 0.499E-02 0.203E-01
DAV: 4 -0.754364293485E+04 0.85047E-04 -0.18513E-03 4992 0.375E-02 0.512E-02
DAV: 5 -0.754364293829E+04 -0.34458E-05 -0.44719E-04 5448 0.182E-02 0.333E-02
DAV: 6 -0.754364293055E+04 0.77438E-05 -0.15487E-04 5168 0.986E-03 0.195E-02
DAV: 7 -0.754364292612E+04 0.44314E-05 -0.34255E-05 3360 0.463E-03 0.958E-03
DAV: 8 -0.754364292516E+04 0.95932E-06 -0.82021E-06 3120 0.264E-03 0.357E-03
DAV: 9 -0.754364292510E+04 0.63097E-07 -0.29890E-06 2608 0.164E-03 0.179E-03
DAV: 10 -0.754364292502E+04 0.72410E-07 -0.94609E-07 2584 0.901E-04
253 F= -.75436429E+04 E0= -.75436908E+04 d E =-.100722E+00
curvature: -7.00 expect dE=-0.341E+01 dE for cont linesearch -0.262E-07
trial: gam= 0.92177 g(F)= 0.487E+00 g(S)= 0.000E+00 ort = 0.268E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.168E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754356210064E+04 0.80824E-01 -0.13914E+02 4544 0.854E+00 0.261E+00
DAV: 2 -0.754376191010E+04 -0.19981E+00 -0.26717E+00 4944 0.106E+00 0.170E+00
DAV: 3 -0.754374238482E+04 0.19525E-01 -0.73950E-02 5416 0.236E-01 0.949E-01
DAV: 4 -0.754374259032E+04 -0.20550E-03 -0.73095E-02 5168 0.199E-01 0.396E-01
DAV: 5 -0.754374030229E+04 0.22880E-02 -0.40345E-02 5024 0.120E-01 0.183E-01
DAV: 6 -0.754374006803E+04 0.23426E-03 -0.36048E-03 4904 0.516E-02 0.870E-02
DAV: 7 -0.754374003654E+04 0.31494E-04 -0.97142E-04 5384 0.233E-02 0.464E-02
DAV: 8 -0.754374001197E+04 0.24571E-04 -0.12677E-04 5328 0.109E-02 0.188E-02
DAV: 9 -0.754374000933E+04 0.26370E-05 -0.53034E-05 5000 0.682E-03 0.912E-03
DAV: 10 -0.754374000736E+04 0.19673E-05 -0.14033E-05 3232 0.367E-03
254 F= -.75437400E+04 E0= -.75437888E+04 d E =-.970823E-01
trial-energy change: -0.097082 1 .order -0.096827 -0.161038 -0.032616
step: 0.4141(harm= 0.4141) dis= 0.04349 next Energy= -7543.743894 (dE=-0.101E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754373263289E+04 0.73764E-02 -0.89776E+00 4544 0.217E+00 0.661E-01
DAV: 2 -0.754374544652E+04 -0.12814E-01 -0.17198E-01 4936 0.270E-01 0.431E-01
DAV: 3 -0.754374420079E+04 0.12457E-02 -0.47879E-03 5376 0.602E-02 0.240E-01
DAV: 4 -0.754374422525E+04 -0.24461E-04 -0.37761E-03 5160 0.509E-02 0.104E-01
DAV: 5 -0.754374406911E+04 0.15614E-03 -0.19185E-03 5064 0.312E-02 0.485E-02
DAV: 6 -0.754374404841E+04 0.20704E-04 -0.24284E-04 4880 0.137E-02 0.226E-02
DAV: 7 -0.754374404500E+04 0.34109E-05 -0.67656E-05 5416 0.651E-03 0.123E-02
DAV: 8 -0.754374404176E+04 0.32380E-05 -0.83801E-06 3048 0.364E-03 0.569E-03
DAV: 9 -0.754374404022E+04 0.15344E-05 -0.60689E-06 3168 0.312E-03 0.298E-03
DAV: 10 -0.754374403958E+04 0.64570E-06 -0.39526E-06 2728 0.206E-03
255 F= -.75437440E+04 E0= -.75437933E+04 d E =-.101115E+00
curvature: -7.13 expect dE=-0.393E+01 dE for cont linesearch -0.172E-05
trial: gam= 1.13022 g(F)= 0.550E+00 g(S)= 0.000E+00 ort =-0.202E-02 (trialstep = 0.265E+00)
search vector abs. value= 0.220E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754368966866E+04 0.54372E-01 -0.11722E+02 4544 0.783E+00 0.240E+00
DAV: 2 -0.754385876919E+04 -0.16910E+00 -0.22567E+00 4904 0.976E-01 0.155E+00
DAV: 3 -0.754384292393E+04 0.15845E-01 -0.70146E-02 5408 0.224E-01 0.887E-01
DAV: 4 -0.754384539360E+04 -0.24697E-02 -0.11363E-01 5344 0.211E-01 0.505E-01
DAV: 5 -0.754384029452E+04 0.50991E-02 -0.55405E-02 5088 0.134E-01 0.152E-01
DAV: 6 -0.754384050264E+04 -0.20812E-03 -0.37834E-03 5144 0.476E-02 0.889E-02
DAV: 7 -0.754384044092E+04 0.61718E-04 -0.81161E-04 5360 0.220E-02 0.464E-02
DAV: 8 -0.754384042394E+04 0.16980E-04 -0.12685E-04 5376 0.109E-02 0.229E-02
DAV: 9 -0.754384042101E+04 0.29276E-05 -0.71406E-05 5016 0.716E-03 0.101E-02
DAV: 10 -0.754384042052E+04 0.48880E-06 -0.17478E-05 3168 0.309E-03
256 F= -.75438404E+04 E0= -.75438898E+04 d E =-.963809E-01
trial-energy change: -0.096381 1 .order -0.096605 -0.145217 -0.047992
step: 0.3956(harm= 0.3956) dis= 0.04740 next Energy= -7543.852489 (dE=-0.108E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754381594826E+04 0.24473E-01 -0.28564E+01 4544 0.387E+00 0.118E+00
DAV: 2 -0.754385683302E+04 -0.40885E-01 -0.54710E-01 4928 0.481E-01 0.765E-01
DAV: 3 -0.754385303571E+04 0.37973E-02 -0.16725E-02 5392 0.111E-01 0.434E-01
DAV: 4 -0.754385370758E+04 -0.67187E-03 -0.22611E-02 5288 0.104E-01 0.258E-01
DAV: 5 -0.754385242362E+04 0.12840E-02 -0.12209E-02 5056 0.671E-02 0.766E-02
DAV: 6 -0.754385247479E+04 -0.51168E-04 -0.90430E-04 4944 0.234E-02 0.444E-02
DAV: 7 -0.754385245855E+04 0.16239E-04 -0.22291E-04 5408 0.114E-02 0.237E-02
DAV: 8 -0.754385245394E+04 0.46115E-05 -0.42806E-05 4016 0.550E-03 0.124E-02
DAV: 9 -0.754385245283E+04 0.11146E-05 -0.21892E-05 3104 0.386E-03 0.481E-03
DAV: 10 -0.754385245296E+04 -0.13126E-06 -0.55353E-06 2680 0.181E-03
257 F= -.75438525E+04 E0= -.75439018E+04 d E =-.108413E+00
curvature: -7.94 expect dE=-0.437E+01 dE for cont linesearch -0.377E-05
trial: gam= 0.97891 g(F)= 0.550E+00 g(S)= 0.000E+00 ort = 0.323E-02 (trialstep = 0.291E+00)
search vector abs. value= 0.216E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754377524332E+04 0.77210E-01 -0.13894E+02 4544 0.854E+00 0.262E+00
DAV: 2 -0.754397532741E+04 -0.20008E+00 -0.26714E+00 4936 0.106E+00 0.169E+00
DAV: 3 -0.754395592756E+04 0.19400E-01 -0.74511E-02 5424 0.233E-01 0.944E-01
DAV: 4 -0.754395546635E+04 0.46121E-03 -0.65330E-02 5160 0.192E-01 0.356E-01
DAV: 5 -0.754395413113E+04 0.13352E-02 -0.37558E-02 5056 0.114E-01 0.191E-01
DAV: 6 -0.754395376405E+04 0.36709E-03 -0.33840E-03 4928 0.515E-02 0.929E-02
DAV: 7 -0.754395372647E+04 0.37580E-04 -0.12041E-03 5384 0.277E-02 0.539E-02
DAV: 8 -0.754395369646E+04 0.30005E-04 -0.28937E-04 5128 0.135E-02 0.303E-02
DAV: 9 -0.754395368648E+04 0.99812E-05 -0.89208E-05 5280 0.868E-03 0.997E-03
DAV: 10 -0.754395368595E+04 0.52692E-06 -0.21275E-05 3816 0.446E-03
258 F= -.75439537E+04 E0= -.75440038E+04 d E =-.101233E+00
trial-energy change: -0.101233 1 .order -0.101428 -0.161092 -0.041765
step: 0.3929(harm= 0.3929) dis= 0.04629 next Energy= -7543.961190 (dE=-0.109E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754393927333E+04 0.14413E-01 -0.17023E+01 4544 0.299E+00 0.912E-01
DAV: 2 -0.754396358328E+04 -0.24310E-01 -0.32599E-01 4920 0.372E-01 0.590E-01
DAV: 3 -0.754396124705E+04 0.23362E-02 -0.91191E-03 5400 0.819E-02 0.327E-01
DAV: 4 -0.754396120383E+04 0.43221E-04 -0.70441E-03 5184 0.669E-02 0.122E-01
DAV: 5 -0.754396105017E+04 0.15366E-03 -0.34316E-03 5096 0.394E-02 0.675E-02
DAV: 6 -0.754396100054E+04 0.49628E-04 -0.42550E-04 4992 0.183E-02 0.334E-02
DAV: 7 -0.754396099299E+04 0.75537E-05 -0.14854E-04 5392 0.998E-03 0.190E-02
DAV: 8 -0.754396098811E+04 0.48821E-05 -0.34256E-05 3544 0.500E-03 0.109E-02
DAV: 9 -0.754396098481E+04 0.32937E-05 -0.10207E-05 3352 0.417E-03 0.372E-03
DAV: 10 -0.754396098372E+04 0.10905E-05 -0.64562E-06 3168 0.296E-03
259 F= -.75439610E+04 E0= -.75440116E+04 d E =-.108531E+00
curvature: -7.68 expect dE=-0.397E+01 dE for cont linesearch -0.412E-06
trial: gam= 0.94586 g(F)= 0.517E+00 g(S)= 0.000E+00 ort = 0.108E-02 (trialstep = 0.311E+00)
search vector abs. value= 0.199E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754386903623E+04 0.91949E-01 -0.14599E+02 4544 0.875E+00 0.268E+00
DAV: 2 -0.754407954324E+04 -0.21051E+00 -0.28044E+00 4928 0.109E+00 0.173E+00
DAV: 3 -0.754405886136E+04 0.20682E-01 -0.74590E-02 5400 0.236E-01 0.962E-01
DAV: 4 -0.754405692116E+04 0.19402E-02 -0.43432E-02 5080 0.178E-01 0.241E-01
DAV: 5 -0.754405690060E+04 0.20563E-04 -0.10734E-02 5280 0.854E-02 0.145E-01
DAV: 6 -0.754405678405E+04 0.11655E-03 -0.26265E-03 5216 0.443E-02 0.828E-02
DAV: 7 -0.754405672787E+04 0.56181E-04 -0.69723E-04 5200 0.217E-02 0.495E-02
DAV: 8 -0.754405670583E+04 0.22041E-04 -0.29156E-04 5440 0.128E-02 0.300E-02
DAV: 9 -0.754405668914E+04 0.16695E-04 -0.12068E-04 5160 0.921E-03 0.985E-03
DAV: 10 -0.754405668645E+04 0.26881E-05 -0.22079E-05 3952 0.508E-03
260 F= -.75440567E+04 E0= -.75441082E+04 d E =-.957027E-01
trial-energy change: -0.095703 1 .order -0.095496 -0.161191 -0.029802
step: 0.3821(harm= 0.3821) dis= 0.04270 next Energy= -7544.059860 (dE=-0.989E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754405036148E+04 0.63277E-02 -0.75119E+00 4544 0.198E+00 0.605E-01
DAV: 2 -0.754406112685E+04 -0.10765E-01 -0.14396E-01 4928 0.247E-01 0.393E-01
DAV: 3 -0.754406006913E+04 0.10577E-02 -0.38402E-03 5408 0.540E-02 0.217E-01
DAV: 4 -0.754405997164E+04 0.97492E-04 -0.22422E-03 5112 0.407E-02 0.548E-02
DAV: 5 -0.754405996800E+04 0.36388E-05 -0.56775E-04 5272 0.200E-02 0.337E-02
DAV: 6 -0.754405995985E+04 0.81502E-05 -0.14459E-04 5216 0.105E-02 0.191E-02
DAV: 7 -0.754405995584E+04 0.40099E-05 -0.35595E-05 3832 0.525E-03 0.115E-02
DAV: 8 -0.754405995377E+04 0.20655E-05 -0.16018E-05 3064 0.343E-03 0.719E-03
DAV: 9 -0.754405995173E+04 0.20408E-05 -0.69333E-06 3104 0.300E-03 0.260E-03
DAV: 10 -0.754405995083E+04 0.90600E-06 -0.28023E-06 3008 0.232E-03
261 F= -.75440600E+04 E0= -.75441119E+04 d E =-.989671E-01
curvature: -7.34 expect dE=-0.369E+01 dE for cont linesearch -0.238E-05
trial: gam= 0.97183 g(F)= 0.503E+00 g(S)= 0.000E+00 ort =-0.254E-02 (trialstep = 0.326E+00)
search vector abs. value= 0.193E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754395086628E+04 0.10909E+00 -0.15549E+02 4544 0.902E+00 0.277E+00
DAV: 2 -0.754417691112E+04 -0.22604E+00 -0.30015E+00 4952 0.113E+00 0.178E+00
DAV: 3 -0.754415519566E+04 0.21715E-01 -0.82590E-02 5400 0.245E-01 0.997E-01
DAV: 4 -0.754415523715E+04 -0.41491E-04 -0.80828E-02 5200 0.206E-01 0.407E-01
DAV: 5 -0.754415303196E+04 0.22052E-02 -0.47445E-02 5112 0.125E-01 0.197E-01
DAV: 6 -0.754415273091E+04 0.30104E-03 -0.37091E-03 4864 0.525E-02 0.943E-02
DAV: 7 -0.754415268817E+04 0.42745E-04 -0.11724E-03 5408 0.262E-02 0.526E-02
DAV: 8 -0.754415266307E+04 0.25094E-04 -0.28559E-04 5264 0.135E-02 0.299E-02
DAV: 9 -0.754415264968E+04 0.13394E-04 -0.10916E-04 5240 0.940E-03 0.102E-02
DAV: 10 -0.754415264806E+04 0.16183E-05 -0.25656E-05 4280 0.498E-03
262 F= -.75441526E+04 E0= -.75442037E+04 d E =-.926972E-01
trial-energy change: -0.092697 1 .order -0.093078 -0.162999 -0.023156
step: 0.3805(harm= 0.3794) dis= 0.04153 next Energy= -7544.154601 (dE=-0.946E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754414885414E+04 0.37955E-02 -0.44312E+00 4544 0.152E+00 0.464E-01
DAV: 2 -0.754415522469E+04 -0.63705E-02 -0.84987E-02 4944 0.190E-01 0.300E-01
DAV: 3 -0.754415460832E+04 0.61637E-03 -0.23235E-03 5392 0.419E-02 0.166E-01
DAV: 4 -0.754415460988E+04 -0.15669E-05 -0.18203E-03 5208 0.353E-02 0.686E-02
DAV: 5 -0.754415454937E+04 0.60514E-04 -0.89553E-04 5088 0.214E-02 0.343E-02
DAV: 6 -0.754415453648E+04 0.12887E-04 -0.10933E-04 5040 0.927E-03 0.166E-02
DAV: 7 -0.754415453224E+04 0.42422E-05 -0.34669E-05 4368 0.524E-03 0.935E-03
DAV: 8 -0.754415452933E+04 0.29086E-05 -0.10001E-05 3080 0.349E-03 0.563E-03
DAV: 9 -0.754415452603E+04 0.32996E-05 -0.37829E-06 3264 0.368E-03 0.297E-03
DAV: 10 -0.754415452357E+04 0.24597E-05 -0.44793E-06 3352 0.353E-03
263 F= -.75441545E+04 E0= -.75442049E+04 d E =-.945727E-01
curvature: -7.30 expect dE=-0.353E+01 dE for cont linesearch -0.564E-06
trial: gam= 0.94775 g(F)= 0.484E+00 g(S)= 0.000E+00 ort =-0.122E-02 (trialstep = 0.337E+00)
search vector abs. value= 0.178E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754404763467E+04 0.10689E+00 -0.15378E+02 4544 0.898E+00 0.276E+00
DAV: 2 -0.754427092089E+04 -0.22329E+00 -0.29770E+00 4952 0.112E+00 0.177E+00
DAV: 3 -0.754425008023E+04 0.20841E-01 -0.94482E-02 5424 0.257E-01 0.102E+00
DAV: 4 -0.754425323855E+04 -0.31583E-02 -0.15217E-01 5352 0.241E-01 0.578E-01
DAV: 5 -0.754424654725E+04 0.66913E-02 -0.72949E-02 5120 0.153E-01 0.171E-01
DAV: 6 -0.754424682903E+04 -0.28178E-03 -0.48648E-03 5160 0.540E-02 0.100E-01
DAV: 7 -0.754424674622E+04 0.82810E-04 -0.10326E-03 5384 0.250E-02 0.521E-02
DAV: 8 -0.754424672274E+04 0.23480E-04 -0.15128E-04 5392 0.123E-02 0.236E-02
DAV: 9 -0.754424672069E+04 0.20536E-05 -0.78646E-05 5144 0.785E-03 0.117E-02
DAV: 10 -0.754424671860E+04 0.20884E-05 -0.21800E-05 3352 0.386E-03
264 F= -.75442467E+04 E0= -.75442979E+04 d E =-.921950E-01
trial-energy change: -0.092195 1 .order -0.092457 -0.162546 -0.022369
step: 0.3902(harm= 0.3902) dis= 0.04057 next Energy= -7544.248766 (dE=-0.942E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754424347692E+04 0.32438E-02 -0.39170E+00 4544 0.143E+00 0.437E-01
DAV: 2 -0.754424912035E+04 -0.56434E-02 -0.75473E-02 4928 0.179E-01 0.283E-01
DAV: 3 -0.754424859660E+04 0.52375E-03 -0.23588E-03 5368 0.415E-02 0.161E-01
DAV: 4 -0.754424869749E+04 -0.10089E-03 -0.25325E-03 5352 0.391E-02 0.100E-01
DAV: 5 -0.754424850661E+04 0.19088E-03 -0.12741E-03 5072 0.257E-02 0.293E-02
DAV: 6 -0.754424851361E+04 -0.70018E-05 -0.13312E-04 4960 0.938E-03 0.177E-02
DAV: 7 -0.754424850992E+04 0.36878E-05 -0.40239E-05 4592 0.517E-03 0.974E-03
DAV: 8 -0.754424850843E+04 0.14923E-05 -0.94990E-06 2816 0.276E-03 0.541E-03
DAV: 9 -0.754424850731E+04 0.11204E-05 -0.28953E-06 3024 0.245E-03 0.206E-03
DAV: 10 -0.754424850674E+04 0.57428E-06 -0.21197E-06 2736 0.199E-03
265 F= -.75442485E+04 E0= -.75443001E+04 d E =-.939832E-01
curvature: -7.19 expect dE=-0.334E+01 dE for cont linesearch -0.193E-06
trial: gam= 0.95688 g(F)= 0.465E+00 g(S)= 0.000E+00 ort = 0.690E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.168E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754414027473E+04 0.10823E+00 -0.15398E+02 4544 0.898E+00 0.275E+00
DAV: 2 -0.754436256749E+04 -0.22229E+00 -0.29710E+00 4928 0.112E+00 0.178E+00
DAV: 3 -0.754434085068E+04 0.21717E-01 -0.86169E-02 5416 0.250E-01 0.100E+00
DAV: 4 -0.754434052956E+04 0.32113E-03 -0.82717E-02 5192 0.210E-01 0.408E-01
DAV: 5 -0.754433849850E+04 0.20311E-02 -0.49607E-02 5056 0.128E-01 0.204E-01
DAV: 6 -0.754433813337E+04 0.36513E-03 -0.38591E-03 4968 0.566E-02 0.104E-01
DAV: 7 -0.754433806944E+04 0.63926E-04 -0.15108E-03 5400 0.319E-02 0.612E-02
DAV: 8 -0.754433802507E+04 0.44373E-04 -0.37213E-04 5128 0.154E-02 0.337E-02
DAV: 9 -0.754433800824E+04 0.16835E-04 -0.10022E-04 5368 0.991E-03 0.113E-02
DAV: 10 -0.754433800587E+04 0.23633E-05 -0.29783E-05 4232 0.565E-03
266 F= -.75443380E+04 E0= -.75443910E+04 d E =-.894991E-01
trial-energy change: -0.089499 1 .order -0.089268 -0.161594 -0.016941
step: 0.3879(harm= 0.3879) dis= 0.03865 next Energy= -7544.338766 (dE=-0.903E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754433625828E+04 0.17500E-02 -0.21125E+00 4544 0.105E+00 0.321E-01
DAV: 2 -0.754433928946E+04 -0.30312E-02 -0.40724E-02 4936 0.131E-01 0.209E-01
DAV: 3 -0.754433899157E+04 0.29789E-03 -0.11767E-03 5384 0.295E-02 0.117E-01
DAV: 4 -0.754433898871E+04 0.28660E-05 -0.94148E-04 5176 0.250E-02 0.489E-02
DAV: 5 -0.754433895848E+04 0.30226E-04 -0.44666E-04 5048 0.152E-02 0.249E-02
DAV: 6 -0.754433895226E+04 0.62228E-05 -0.55097E-05 4536 0.695E-03 0.130E-02
DAV: 7 -0.754433895067E+04 0.15897E-05 -0.21871E-05 3408 0.403E-03 0.708E-03
DAV: 8 -0.754433895003E+04 0.63601E-06 -0.61168E-06 2656 0.205E-03 0.397E-03
DAV: 9 -0.754433894959E+04 0.43627E-06 -0.15407E-06 2680 0.154E-03 0.147E-03
DAV: 10 -0.754433894949E+04 0.10623E-06 -0.93270E-07 2648 0.112E-03
267 F= -.75443389E+04 E0= -.75443921E+04 d E =-.904428E-01
curvature: -6.99 expect dE=-0.325E+01 dE for cont linesearch -0.852E-06
trial: gam= 1.00539 g(F)= 0.465E+00 g(S)= 0.000E+00 ort =-0.143E-02 (trialstep = 0.342E+00)
search vector abs. value= 0.174E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754422604552E+04 0.11290E+00 -0.15649E+02 4544 0.905E+00 0.277E+00
DAV: 2 -0.754445361659E+04 -0.22757E+00 -0.30268E+00 4944 0.113E+00 0.179E+00
DAV: 3 -0.754443125963E+04 0.22357E-01 -0.80702E-02 5384 0.243E-01 0.996E-01
DAV: 4 -0.754442918015E+04 0.20795E-02 -0.49756E-02 5112 0.188E-01 0.262E-01
DAV: 5 -0.754442915581E+04 0.24338E-04 -0.17263E-02 5240 0.928E-02 0.164E-01
DAV: 6 -0.754442891657E+04 0.23924E-03 -0.38560E-03 5104 0.477E-02 0.875E-02
DAV: 7 -0.754442887935E+04 0.37223E-04 -0.90001E-04 5216 0.233E-02 0.542E-02
DAV: 8 -0.754442885358E+04 0.25775E-04 -0.20842E-04 5240 0.136E-02 0.334E-02
DAV: 9 -0.754442883945E+04 0.14121E-04 -0.90470E-05 5088 0.873E-03 0.996E-03
DAV: 10 -0.754442884063E+04 -0.11743E-05 -0.22887E-05 3896 0.391E-03
268 F= -.75444288E+04 E0= -.75444815E+04 d E =-.898911E-01
trial-energy change: -0.089891 1 .order -0.090122 -0.158679 -0.021566
step: 0.3961(harm= 0.3961) dis= 0.03956 next Energy= -7544.430768 (dE=-0.918E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754442558628E+04 0.32532E-02 -0.38720E+00 4544 0.142E+00 0.434E-01
DAV: 2 -0.754443114034E+04 -0.55541E-02 -0.74333E-02 4920 0.177E-01 0.280E-01
DAV: 3 -0.754443059388E+04 0.54646E-03 -0.19942E-03 5360 0.385E-02 0.154E-01
DAV: 4 -0.754443054835E+04 0.45527E-04 -0.12343E-03 5144 0.297E-02 0.407E-02
DAV: 5 -0.754443054589E+04 0.24575E-05 -0.39801E-04 5216 0.145E-02 0.253E-02
DAV: 6 -0.754443054035E+04 0.55453E-05 -0.92479E-05 4920 0.735E-03 0.135E-02
DAV: 7 -0.754443053907E+04 0.12754E-05 -0.19495E-05 3024 0.352E-03 0.818E-03
DAV: 8 -0.754443053859E+04 0.48001E-06 -0.55971E-06 2656 0.227E-03 0.537E-03
DAV: 9 -0.754443053807E+04 0.51619E-06 -0.24071E-06 2880 0.160E-03 0.171E-03
DAV: 10 -0.754443053805E+04 0.27037E-07 -0.94620E-07 2584 0.991E-04
269 F= -.75444305E+04 E0= -.75444830E+04 d E =-.915886E-01
curvature: -7.43 expect dE=-0.346E+01 dE for cont linesearch -0.210E-07
trial: gam= 0.99189 g(F)= 0.465E+00 g(S)= 0.000E+00 ort = 0.222E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.176E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754430117276E+04 0.12937E+00 -0.16633E+02 4544 0.932E+00 0.286E+00
DAV: 2 -0.754454463741E+04 -0.24346E+00 -0.32308E+00 4928 0.117E+00 0.184E+00
DAV: 3 -0.754452128581E+04 0.23352E-01 -0.90063E-02 5416 0.253E-01 0.103E+00
DAV: 4 -0.754452121699E+04 0.68825E-04 -0.86746E-02 5176 0.211E-01 0.418E-01
DAV: 5 -0.754451900750E+04 0.22095E-02 -0.51443E-02 5016 0.130E-01 0.207E-01
DAV: 6 -0.754451867167E+04 0.33583E-03 -0.38357E-03 4872 0.553E-02 0.102E-01
DAV: 7 -0.754451862764E+04 0.44026E-04 -0.15361E-03 5416 0.304E-02 0.597E-02
DAV: 8 -0.754451859118E+04 0.36456E-04 -0.39054E-04 5080 0.150E-02 0.337E-02
DAV: 9 -0.754451858074E+04 0.10441E-04 -0.11232E-04 5216 0.937E-03 0.110E-02
DAV: 10 -0.754451858180E+04 -0.10568E-05 -0.25805E-05 3880 0.419E-03
270 F= -.75445186E+04 E0= -.75445706E+04 d E =-.880438E-01
trial-energy change: -0.088044 1 .order -0.088374 -0.162671 -0.014077
step: 0.3829(harm= 0.3824) dis= 0.03774 next Energy= -7544.519258 (dE=-0.887E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754451724683E+04 0.13339E-02 -0.15375E+00 4544 0.897E-01 0.273E-01
DAV: 2 -0.754451947480E+04 -0.22280E-02 -0.29735E-02 4920 0.112E-01 0.176E-01
DAV: 3 -0.754451925925E+04 0.21555E-03 -0.82619E-04 5344 0.245E-02 0.976E-02
DAV: 4 -0.754451925895E+04 0.30064E-06 -0.63494E-04 5152 0.203E-02 0.393E-02
DAV: 5 -0.754451924073E+04 0.18218E-04 -0.28532E-04 5040 0.124E-02 0.206E-02
DAV: 6 -0.754451923653E+04 0.42040E-05 -0.35547E-05 3816 0.547E-03 0.103E-02
DAV: 7 -0.754451923572E+04 0.80213E-06 -0.15821E-05 3032 0.326E-03 0.570E-03
DAV: 8 -0.754451923533E+04 0.38964E-06 -0.45743E-06 2568 0.174E-03 0.335E-03
DAV: 9 -0.754451923499E+04 0.34328E-06 -0.10617E-06 2624 0.136E-03 0.133E-03
DAV: 10 -0.754451923486E+04 0.13100E-06 -0.80795E-07 2624 0.108E-03
271 F= -.75445192E+04 E0= -.75445710E+04 d E =-.886968E-01
curvature: -7.22 expect dE=-0.327E+01 dE for cont linesearch -0.168E-06
trial: gam= 0.97752 g(F)= 0.453E+00 g(S)= 0.000E+00 ort =-0.639E-03 (trialstep = 0.356E+00)
search vector abs. value= 0.173E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754439095996E+04 0.12828E+00 -0.16950E+02 4544 0.941E+00 0.288E+00
DAV: 2 -0.754463799160E+04 -0.24703E+00 -0.32849E+00 4936 0.118E+00 0.186E+00
DAV: 3 -0.754461456323E+04 0.23428E-01 -0.97782E-02 5416 0.263E-01 0.106E+00
DAV: 4 -0.754461715381E+04 -0.25906E-02 -0.14438E-01 5272 0.244E-01 0.561E-01
DAV: 5 -0.754461106271E+04 0.60911E-02 -0.73857E-02 5072 0.155E-01 0.186E-01
DAV: 6 -0.754461121081E+04 -0.14811E-03 -0.47589E-03 5072 0.561E-02 0.105E-01
DAV: 7 -0.754461113044E+04 0.80377E-04 -0.12738E-03 5376 0.276E-02 0.547E-02
DAV: 8 -0.754461110446E+04 0.25979E-04 -0.22946E-04 5344 0.129E-02 0.263E-02
DAV: 9 -0.754461109874E+04 0.57159E-05 -0.11601E-04 5152 0.878E-03 0.123E-02
DAV: 10 -0.754461109672E+04 0.20234E-05 -0.24737E-05 3624 0.439E-03
272 F= -.75446111E+04 E0= -.75446641E+04 d E =-.918619E-01
trial-energy change: -0.091862 1 .order -0.091439 -0.161080 -0.021798
step: 0.4106(harm= 0.4118) dis= 0.03949 next Energy= -7544.612769 (dE=-0.935E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754460762272E+04 0.34760E-02 -0.39833E+00 4544 0.144E+00 0.439E-01
DAV: 2 -0.754461338285E+04 -0.57601E-02 -0.76887E-02 4912 0.180E-01 0.285E-01
DAV: 3 -0.754461283766E+04 0.54519E-03 -0.22879E-03 5360 0.406E-02 0.161E-01
DAV: 4 -0.754461291449E+04 -0.76830E-04 -0.22651E-03 5264 0.379E-02 0.928E-02
DAV: 5 -0.754461275709E+04 0.15739E-03 -0.11252E-03 5056 0.247E-02 0.312E-02
DAV: 6 -0.754461275952E+04 -0.24268E-05 -0.12349E-04 4904 0.936E-03 0.180E-02
DAV: 7 -0.754461275658E+04 0.29410E-05 -0.46275E-05 4712 0.523E-03 0.999E-03
DAV: 8 -0.754461275549E+04 0.10950E-05 -0.10466E-05 2776 0.252E-03 0.549E-03
DAV: 9 -0.754461275508E+04 0.40908E-06 -0.29584E-06 2616 0.178E-03 0.179E-03
DAV: 10 -0.754461275505E+04 0.27736E-07 -0.12465E-06 2600 0.108E-03
273 F= -.75446128E+04 E0= -.75446660E+04 d E =-.935202E-01
curvature: -7.85 expect dE=-0.381E+01 dE for cont linesearch -0.949E-08
trial: gam= 1.06725 g(F)= 0.486E+00 g(S)= 0.000E+00 ort =-0.144E-03 (trialstep = 0.314E+00)
search vector abs. value= 0.201E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754450366177E+04 0.10909E+00 -0.15453E+02 4544 0.898E+00 0.275E+00
DAV: 2 -0.754472824163E+04 -0.22458E+00 -0.29833E+00 4928 0.112E+00 0.177E+00
DAV: 3 -0.754470650608E+04 0.21736E-01 -0.81977E-02 5400 0.241E-01 0.990E-01
DAV: 4 -0.754470558116E+04 0.92492E-03 -0.66365E-02 5144 0.196E-01 0.350E-01
DAV: 5 -0.754470461432E+04 0.96684E-03 -0.37496E-02 5112 0.115E-01 0.204E-01
DAV: 6 -0.754470416043E+04 0.45388E-03 -0.34814E-03 4968 0.546E-02 0.101E-01
DAV: 7 -0.754470411553E+04 0.44909E-04 -0.14648E-03 5344 0.309E-02 0.602E-02
DAV: 8 -0.754470407582E+04 0.39708E-04 -0.38699E-04 5088 0.149E-02 0.329E-02
DAV: 9 -0.754470406746E+04 0.83570E-05 -0.10014E-04 5288 0.867E-03 0.111E-02
DAV: 10 -0.754470406817E+04 -0.70647E-06 -0.22466E-05 3536 0.397E-03
274 F= -.75447041E+04 E0= -.75447575E+04 d E =-.913131E-01
trial-energy change: -0.091313 1 .order -0.091414 -0.152626 -0.030202
step: 0.3920(harm= 0.3920) dis= 0.04051 next Energy= -7544.707894 (dE=-0.951E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754469566886E+04 0.83986E-02 -0.94061E+00 4544 0.221E+00 0.673E-01
DAV: 2 -0.754470919805E+04 -0.13529E-01 -0.18053E-01 4912 0.276E-01 0.435E-01
DAV: 3 -0.754470788878E+04 0.13093E-02 -0.49845E-03 5368 0.599E-02 0.240E-01
DAV: 4 -0.754470784714E+04 0.41636E-04 -0.35980E-03 5136 0.483E-02 0.855E-02
DAV: 5 -0.754470778752E+04 0.59629E-04 -0.16247E-03 5152 0.282E-02 0.502E-02
DAV: 6 -0.754470775896E+04 0.28552E-04 -0.21220E-04 4944 0.135E-02 0.253E-02
DAV: 7 -0.754470775537E+04 0.35935E-05 -0.86976E-05 5184 0.749E-03 0.145E-02
DAV: 8 -0.754470775308E+04 0.22853E-05 -0.21012E-05 3120 0.354E-03 0.807E-03
DAV: 9 -0.754470775254E+04 0.54581E-06 -0.60000E-06 2952 0.229E-03 0.255E-03
DAV: 10 -0.754470775265E+04 -0.11278E-06 -0.21202E-06 2544 0.120E-03
275 F= -.75447078E+04 E0= -.75447612E+04 d E =-.949976E-01
curvature: -8.13 expect dE=-0.395E+01 dE for cont linesearch -0.124E-06
trial: gam= 1.00116 g(F)= 0.485E+00 g(S)= 0.000E+00 ort =-0.554E-03 (trialstep = 0.321E+00)
search vector abs. value= 0.207E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754458344219E+04 0.12431E+00 -0.16644E+02 4544 0.931E+00 0.285E+00
DAV: 2 -0.754482559731E+04 -0.24216E+00 -0.32103E+00 4936 0.116E+00 0.182E+00
DAV: 3 -0.754480217719E+04 0.23420E-01 -0.84994E-02 5400 0.246E-01 0.101E+00
DAV: 4 -0.754480020935E+04 0.19678E-02 -0.52246E-02 5128 0.191E-01 0.269E-01
DAV: 5 -0.754480013090E+04 0.78443E-04 -0.19245E-02 5192 0.954E-02 0.163E-01
DAV: 6 -0.754479987274E+04 0.25817E-03 -0.38476E-03 5112 0.472E-02 0.831E-02
DAV: 7 -0.754479984285E+04 0.29891E-04 -0.79366E-04 5256 0.213E-02 0.491E-02
DAV: 8 -0.754479983116E+04 0.11690E-04 -0.18400E-04 5288 0.130E-02 0.349E-02
DAV: 9 -0.754479981190E+04 0.19254E-04 -0.92166E-05 5000 0.927E-03 0.115E-02
DAV: 10 -0.754479981244E+04 -0.53269E-06 -0.26791E-05 4048 0.423E-03
276 F= -.75447998E+04 E0= -.75448524E+04 d E =-.920598E-01
trial-energy change: -0.092060 1 .order -0.092262 -0.155864 -0.028660
step: 0.3939(harm= 0.3939) dis= 0.04136 next Energy= -7544.803244 (dE=-0.955E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754479218277E+04 0.76291E-02 -0.84508E+00 4544 0.210E+00 0.637E-01
DAV: 2 -0.754480434915E+04 -0.12166E-01 -0.16200E-01 4928 0.261E-01 0.410E-01
DAV: 3 -0.754480316618E+04 0.11830E-02 -0.43129E-03 5400 0.557E-02 0.224E-01
DAV: 4 -0.754480307564E+04 0.90544E-04 -0.26550E-03 5136 0.429E-02 0.588E-02
DAV: 5 -0.754480306992E+04 0.57138E-05 -0.90736E-04 5152 0.212E-02 0.361E-02
DAV: 6 -0.754480305755E+04 0.12370E-04 -0.18601E-04 5152 0.104E-02 0.186E-02
DAV: 7 -0.754480305473E+04 0.28228E-05 -0.35040E-05 4088 0.471E-03 0.107E-02
DAV: 8 -0.754480305377E+04 0.96438E-06 -0.92038E-06 2920 0.319E-03 0.759E-03
DAV: 9 -0.754480305238E+04 0.13839E-05 -0.51696E-06 2720 0.247E-03 0.274E-03
DAV: 10 -0.754480305203E+04 0.35120E-06 -0.19996E-06 2816 0.157E-03
277 F= -.75448031E+04 E0= -.75448552E+04 d E =-.952994E-01
curvature: -8.40 expect dE=-0.399E+01 dE for cont linesearch -0.257E-06
trial: gam= 0.97749 g(F)= 0.475E+00 g(S)= 0.000E+00 ort = 0.795E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.202E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754466644896E+04 0.13660E+00 -0.17742E+02 4544 0.961E+00 0.293E+00
DAV: 2 -0.754492489075E+04 -0.25844E+00 -0.34216E+00 4896 0.120E+00 0.189E+00
DAV: 3 -0.754490002945E+04 0.24861E-01 -0.94315E-02 5392 0.258E-01 0.106E+00
DAV: 4 -0.754489928979E+04 0.73966E-03 -0.83236E-02 5152 0.213E-01 0.399E-01
DAV: 5 -0.754489765738E+04 0.16324E-02 -0.48430E-02 5064 0.128E-01 0.213E-01
DAV: 6 -0.754489722719E+04 0.43018E-03 -0.38173E-03 4936 0.577E-02 0.109E-01
DAV: 7 -0.754489717754E+04 0.49651E-04 -0.17116E-03 5400 0.332E-02 0.650E-02
DAV: 8 -0.754489713062E+04 0.46927E-04 -0.42787E-04 5096 0.158E-02 0.353E-02
DAV: 9 -0.754489712052E+04 0.10098E-04 -0.11496E-04 5304 0.952E-03 0.120E-02
DAV: 10 -0.754489712107E+04 -0.55056E-06 -0.27430E-05 3776 0.440E-03
278 F= -.75448971E+04 E0= -.75449489E+04 d E =-.940690E-01
trial-energy change: -0.094069 1 .order -0.093767 -0.159910 -0.027625
step: 0.4049(harm= 0.4061) dis= 0.04226 next Energy= -7544.899961 (dE=-0.969E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754489025302E+04 0.68675E-02 -0.74902E+00 4544 0.198E+00 0.598E-01
DAV: 2 -0.754490106762E+04 -0.10815E-01 -0.14379E-01 4896 0.246E-01 0.388E-01
DAV: 3 -0.754490002403E+04 0.10436E-02 -0.39745E-03 5368 0.534E-02 0.215E-01
DAV: 4 -0.754490000566E+04 0.18377E-04 -0.29510E-03 5152 0.440E-02 0.820E-02
DAV: 5 -0.754489993469E+04 0.70966E-04 -0.12959E-03 5072 0.261E-02 0.447E-02
DAV: 6 -0.754489991441E+04 0.20278E-04 -0.16232E-04 4920 0.120E-02 0.231E-02
DAV: 7 -0.754489991114E+04 0.32693E-05 -0.72715E-05 5224 0.681E-03 0.131E-02
DAV: 8 -0.754489990922E+04 0.19271E-05 -0.16538E-05 3000 0.315E-03 0.727E-03
DAV: 9 -0.754489990864E+04 0.57305E-06 -0.47767E-06 2720 0.217E-03 0.237E-03
DAV: 10 -0.754489990868E+04 -0.32975E-07 -0.19101E-06 2576 0.117E-03
279 F= -.75448999E+04 E0= -.75449516E+04 d E =-.968566E-01
curvature: -8.63 expect dE=-0.429E+01 dE for cont linesearch -0.453E-06
trial: gam= 1.05502 g(F)= 0.498E+00 g(S)= 0.000E+00 ort =-0.103E-02 (trialstep = 0.307E+00)
search vector abs. value= 0.230E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754477588973E+04 0.12402E+00 -0.16894E+02 4544 0.938E+00 0.286E+00
DAV: 2 -0.754502129052E+04 -0.24540E+00 -0.32544E+00 4920 0.117E+00 0.185E+00
DAV: 3 -0.754499778378E+04 0.23507E-01 -0.89816E-02 5384 0.250E-01 0.103E+00
DAV: 4 -0.754499725283E+04 0.53095E-03 -0.80295E-02 5176 0.208E-01 0.396E-01
DAV: 5 -0.754499557564E+04 0.16772E-02 -0.47197E-02 5080 0.125E-01 0.208E-01
DAV: 6 -0.754499516877E+04 0.40687E-03 -0.35821E-03 4904 0.567E-02 0.105E-01
DAV: 7 -0.754499511771E+04 0.51056E-04 -0.16575E-03 5408 0.325E-02 0.628E-02
DAV: 8 -0.754499507406E+04 0.43647E-04 -0.42048E-04 5064 0.155E-02 0.346E-02
DAV: 9 -0.754499506363E+04 0.10431E-04 -0.11180E-04 5328 0.969E-03 0.120E-02
DAV: 10 -0.754499506372E+04 -0.91561E-07 -0.28798E-05 3856 0.472E-03
280 F= -.75449951E+04 E0= -.75450476E+04 d E =-.951550E-01
trial-energy change: -0.095155 1 .order -0.095167 -0.152673 -0.037662
step: 0.4081(harm= 0.4081) dis= 0.04557 next Energy= -7545.001243 (dE=-0.101E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754497790321E+04 0.17160E-01 -0.18121E+01 4544 0.307E+00 0.930E-01
DAV: 2 -0.754500392752E+04 -0.26024E-01 -0.34685E-01 4912 0.382E-01 0.603E-01
DAV: 3 -0.754500145122E+04 0.24763E-02 -0.96428E-03 5360 0.823E-02 0.333E-01
DAV: 4 -0.754500142067E+04 0.30556E-04 -0.73162E-03 5152 0.683E-02 0.129E-01
DAV: 5 -0.754500123900E+04 0.18167E-03 -0.34446E-03 5040 0.408E-02 0.690E-02
DAV: 6 -0.754500119213E+04 0.46874E-04 -0.38916E-04 4856 0.188E-02 0.358E-02
DAV: 7 -0.754500118368E+04 0.84454E-05 -0.18171E-04 5440 0.108E-02 0.205E-02
DAV: 8 -0.754500117887E+04 0.48146E-05 -0.42759E-05 3960 0.506E-03 0.114E-02
DAV: 9 -0.754500117716E+04 0.17065E-05 -0.11069E-05 3232 0.357E-03 0.398E-03
DAV: 10 -0.754500117705E+04 0.10629E-06 -0.51505E-06 2776 0.214E-03
281 F= -.75450012E+04 E0= -.75450541E+04 d E =-.101268E+00
curvature: -9.46 expect dE=-0.480E+01 dE for cont linesearch -0.220E-06
trial: gam= 1.01821 g(F)= 0.507E+00 g(S)= 0.000E+00 ort =-0.732E-03 (trialstep = 0.309E+00)
search vector abs. value= 0.244E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754485695027E+04 0.14423E+00 -0.18203E+02 4544 0.974E+00 0.297E+00
DAV: 2 -0.754512247396E+04 -0.26552E+00 -0.35184E+00 4896 0.121E+00 0.191E+00
DAV: 3 -0.754509709140E+04 0.25383E-01 -0.95907E-02 5376 0.257E-01 0.107E+00
DAV: 4 -0.754509484375E+04 0.22476E-02 -0.57668E-02 5120 0.202E-01 0.290E-01
DAV: 5 -0.754509468719E+04 0.15657E-03 -0.19388E-02 5176 0.105E-01 0.175E-01
DAV: 6 -0.754509442128E+04 0.26591E-03 -0.34237E-03 5144 0.504E-02 0.968E-02
DAV: 7 -0.754509437528E+04 0.46003E-04 -0.10800E-03 5296 0.274E-02 0.619E-02
DAV: 8 -0.754509433421E+04 0.41062E-04 -0.36975E-04 5104 0.148E-02 0.364E-02
DAV: 9 -0.754509432193E+04 0.12285E-04 -0.12640E-04 5120 0.992E-03 0.140E-02
DAV: 10 -0.754509432182E+04 0.10704E-06 -0.36565E-05 4312 0.501E-03
282 F= -.75450943E+04 E0= -.75451475E+04 d E =-.931448E-01
trial-energy change: -0.093145 1 .order -0.093343 -0.156722 -0.029964
step: 0.3825(harm= 0.3825) dis= 0.04406 next Energy= -7545.098062 (dE=-0.969E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754508474662E+04 0.95753E-02 -0.10175E+01 4544 0.230E+00 0.697E-01
DAV: 2 -0.754509941968E+04 -0.14673E-01 -0.19543E-01 4896 0.286E-01 0.451E-01
DAV: 3 -0.754509802275E+04 0.13969E-02 -0.53757E-03 5352 0.610E-02 0.248E-01
DAV: 4 -0.754509791247E+04 0.11028E-03 -0.32726E-03 5104 0.475E-02 0.674E-02
DAV: 5 -0.754509790157E+04 0.10908E-04 -0.11279E-03 5264 0.247E-02 0.414E-02
DAV: 6 -0.754509788636E+04 0.15200E-04 -0.18106E-04 5112 0.119E-02 0.232E-02
DAV: 7 -0.754509788318E+04 0.31858E-05 -0.60064E-05 4872 0.652E-03 0.148E-02
DAV: 8 -0.754509788066E+04 0.25222E-05 -0.19432E-05 2976 0.351E-03 0.861E-03
DAV: 9 -0.754509787986E+04 0.79520E-06 -0.68575E-06 2768 0.249E-03 0.322E-03
DAV: 10 -0.754509787988E+04 -0.21973E-07 -0.27088E-06 2552 0.139E-03
283 F= -.75450979E+04 E0= -.75451511E+04 d E =-.967028E-01
curvature: -9.20 expect dE=-0.429E+01 dE for cont linesearch -0.550E-07
trial: gam= 0.91761 g(F)= 0.466E+00 g(S)= 0.000E+00 ort = 0.382E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.210E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754496580065E+04 0.13208E+00 -0.17181E+02 4544 0.946E+00 0.288E+00
DAV: 2 -0.754521627819E+04 -0.25048E+00 -0.33161E+00 4880 0.118E+00 0.186E+00
DAV: 3 -0.754519210347E+04 0.24175E-01 -0.90114E-02 5384 0.251E-01 0.104E+00
DAV: 4 -0.754518995672E+04 0.21467E-02 -0.57591E-02 5128 0.199E-01 0.284E-01
DAV: 5 -0.754518973664E+04 0.22009E-03 -0.20220E-02 5160 0.102E-01 0.169E-01
DAV: 6 -0.754518947493E+04 0.26170E-03 -0.36791E-03 5112 0.484E-02 0.867E-02
DAV: 7 -0.754518943872E+04 0.36216E-04 -0.78985E-04 5304 0.223E-02 0.503E-02
DAV: 8 -0.754518942389E+04 0.14826E-04 -0.19183E-04 5304 0.127E-02 0.329E-02
DAV: 9 -0.754518941189E+04 0.12005E-04 -0.10527E-04 5040 0.922E-03 0.149E-02
DAV: 10 -0.754518940972E+04 0.21700E-05 -0.28021E-05 3504 0.485E-03
284 F= -.75451894E+04 E0= -.75452418E+04 d E =-.915298E-01
trial-energy change: -0.091530 1 .order -0.091179 -0.151111 -0.031247
step: 0.4067(harm= 0.4085) dis= 0.04351 next Energy= -7545.193401 (dE=-0.955E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754517905211E+04 0.10360E-01 -0.11182E+01 4544 0.241E+00 0.728E-01
DAV: 2 -0.754519516209E+04 -0.16110E-01 -0.21450E-01 4888 0.300E-01 0.474E-01
DAV: 3 -0.754519361108E+04 0.15510E-02 -0.58874E-03 5360 0.644E-02 0.262E-01
DAV: 4 -0.754519348309E+04 0.12799E-03 -0.37958E-03 5072 0.507E-02 0.705E-02
DAV: 5 -0.754519346781E+04 0.15276E-04 -0.13188E-03 5208 0.255E-02 0.425E-02
DAV: 6 -0.754519345082E+04 0.16994E-04 -0.22446E-04 5136 0.121E-02 0.219E-02
DAV: 7 -0.754519344785E+04 0.29666E-05 -0.48442E-05 4920 0.551E-03 0.126E-02
DAV: 8 -0.754519344665E+04 0.12030E-05 -0.10895E-05 2896 0.327E-03 0.812E-03
DAV: 9 -0.754519344575E+04 0.89195E-06 -0.68477E-06 2720 0.252E-03 0.369E-03
DAV: 10 -0.754519344557E+04 0.18402E-06 -0.24405E-06 2632 0.147E-03
285 F= -.75451934E+04 E0= -.75452456E+04 d E =-.955657E-01
curvature: -9.18 expect dE=-0.436E+01 dE for cont linesearch -0.890E-07
trial: gam= 1.02235 g(F)= 0.475E+00 g(S)= 0.000E+00 ort = 0.451E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.224E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754505407995E+04 0.13937E+00 -0.17782E+02 4544 0.963E+00 0.292E+00
DAV: 2 -0.754531370403E+04 -0.25962E+00 -0.34308E+00 4888 0.120E+00 0.189E+00
DAV: 3 -0.754528879016E+04 0.24914E-01 -0.93150E-02 5384 0.255E-01 0.106E+00
DAV: 4 -0.754528690122E+04 0.18889E-02 -0.64772E-02 5128 0.203E-01 0.313E-01
DAV: 5 -0.754528655629E+04 0.34493E-03 -0.29177E-02 5176 0.107E-01 0.191E-01
DAV: 6 -0.754528618713E+04 0.36916E-03 -0.39954E-03 5104 0.546E-02 0.105E-01
DAV: 7 -0.754528612927E+04 0.57858E-04 -0.12757E-03 5256 0.311E-02 0.650E-02
DAV: 8 -0.754528608145E+04 0.47818E-04 -0.33725E-04 5008 0.157E-02 0.350E-02
DAV: 9 -0.754528607370E+04 0.77516E-05 -0.11030E-04 5320 0.926E-03 0.134E-02
DAV: 10 -0.754528607332E+04 0.37899E-06 -0.32063E-05 3720 0.471E-03
286 F= -.75452861E+04 E0= -.75453381E+04 d E =-.926278E-01
trial-energy change: -0.092628 1 .order -0.092595 -0.151480 -0.033710
step: 0.4102(harm= 0.4102) dis= 0.04527 next Energy= -7545.290865 (dE=-0.974E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754527215176E+04 0.13922E-01 -0.14575E+01 4544 0.275E+00 0.831E-01
DAV: 2 -0.754529306466E+04 -0.20913E-01 -0.27832E-01 4872 0.342E-01 0.540E-01
DAV: 3 -0.754529106570E+04 0.19990E-02 -0.76743E-03 5376 0.735E-02 0.298E-01
DAV: 4 -0.754529094025E+04 0.12546E-03 -0.52624E-03 5104 0.581E-02 0.877E-02
DAV: 5 -0.754529090272E+04 0.37530E-04 -0.20570E-03 5200 0.303E-02 0.530E-02
DAV: 6 -0.754529087629E+04 0.26430E-04 -0.31068E-04 5144 0.153E-02 0.301E-02
DAV: 7 -0.754529087052E+04 0.57702E-05 -0.97356E-05 5152 0.866E-03 0.183E-02
DAV: 8 -0.754529086673E+04 0.37891E-05 -0.25139E-05 3184 0.438E-03 0.999E-03
DAV: 9 -0.754529086599E+04 0.73516E-06 -0.88494E-06 2984 0.282E-03 0.374E-03
DAV: 10 -0.754529086606E+04 -0.65658E-07 -0.37379E-06 2560 0.158E-03
287 F= -.75452909E+04 E0= -.75453429E+04 d E =-.974205E-01
curvature: -9.67 expect dE=-0.480E+01 dE for cont linesearch -0.260E-06
trial: gam= 1.05570 g(F)= 0.496E+00 g(S)= 0.000E+00 ort =-0.776E-03 (trialstep = 0.297E+00)
search vector abs. value= 0.255E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754515388783E+04 0.13698E+00 -0.17569E+02 4544 0.956E+00 0.291E+00
DAV: 2 -0.754541013797E+04 -0.25625E+00 -0.33808E+00 4888 0.119E+00 0.187E+00
DAV: 3 -0.754538592193E+04 0.24216E-01 -0.89564E-02 5368 0.251E-01 0.104E+00
DAV: 4 -0.754538463277E+04 0.12892E-02 -0.54069E-02 5128 0.207E-01 0.340E-01
DAV: 5 -0.754538398826E+04 0.64451E-03 -0.19405E-02 5120 0.122E-01 0.217E-01
DAV: 6 -0.754538341379E+04 0.57447E-03 -0.43188E-03 5128 0.564E-02 0.108E-01
DAV: 7 -0.754538334670E+04 0.67089E-04 -0.17055E-03 5200 0.305E-02 0.587E-02
DAV: 8 -0.754538331510E+04 0.31599E-04 -0.38363E-04 5208 0.137E-02 0.331E-02
DAV: 9 -0.754538330803E+04 0.70735E-05 -0.12488E-04 5248 0.937E-03 0.124E-02
DAV: 10 -0.754538330769E+04 0.33592E-06 -0.28967E-05 3520 0.443E-03
288 F= -.75453833E+04 E0= -.75454360E+04 d E =-.924416E-01
trial-energy change: -0.092442 1 .order -0.092592 -0.147013 -0.038171
step: 0.4007(harm= 0.4007) dis= 0.04700 next Energy= -7545.390151 (dE=-0.993E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754536198780E+04 0.21320E-01 -0.21614E+01 4544 0.335E+00 0.101E+00
DAV: 2 -0.754539319242E+04 -0.31205E-01 -0.41351E-01 4904 0.416E-01 0.655E-01
DAV: 3 -0.754539026663E+04 0.29258E-02 -0.11015E-02 5344 0.885E-02 0.361E-01
DAV: 4 -0.754539014717E+04 0.11946E-03 -0.67286E-03 5144 0.724E-02 0.120E-01
DAV: 5 -0.754539005348E+04 0.93687E-04 -0.23996E-03 5112 0.432E-02 0.755E-02
DAV: 6 -0.754538998627E+04 0.67209E-04 -0.47651E-04 5024 0.196E-02 0.384E-02
DAV: 7 -0.754538997634E+04 0.99359E-05 -0.21932E-04 5344 0.109E-02 0.212E-02
DAV: 8 -0.754538997172E+04 0.46168E-05 -0.49118E-05 3968 0.495E-03 0.120E-02
DAV: 9 -0.754538997044E+04 0.12762E-05 -0.14386E-05 3176 0.358E-03 0.446E-03
DAV: 10 -0.754538997039E+04 0.48953E-07 -0.55250E-06 2624 0.200E-03
289 F= -.75453900E+04 E0= -.75454430E+04 d E =-.991043E-01
curvature: -10.29 expect dE=-0.478E+01 dE for cont linesearch -0.274E-12
trial: gam= 0.93085 g(F)= 0.464E+00 g(S)= 0.000E+00 ort = 0.824E-06 (trialstep = 0.317E+00)
search vector abs. value= 0.225E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754524364153E+04 0.14633E+00 -0.17834E+02 4544 0.964E+00 0.293E+00
DAV: 2 -0.754550550764E+04 -0.26187E+00 -0.34504E+00 4896 0.120E+00 0.189E+00
DAV: 3 -0.754548081289E+04 0.24695E-01 -0.89983E-02 5376 0.255E-01 0.106E+00
DAV: 4 -0.754548005145E+04 0.76145E-03 -0.55212E-02 5136 0.218E-01 0.398E-01
DAV: 5 -0.754547866722E+04 0.13842E-02 -0.24150E-02 5064 0.135E-01 0.236E-01
DAV: 6 -0.754547798446E+04 0.68276E-03 -0.59883E-03 5104 0.598E-02 0.113E-01
DAV: 7 -0.754547791113E+04 0.73330E-04 -0.17531E-03 5200 0.320E-02 0.600E-02
DAV: 8 -0.754547787969E+04 0.31445E-04 -0.32181E-04 5272 0.138E-02 0.331E-02
DAV: 9 -0.754547787060E+04 0.90812E-05 -0.10493E-04 5248 0.911E-03 0.104E-02
DAV: 10 -0.754547787065E+04 -0.41968E-07 -0.22043E-05 3664 0.412E-03
290 F= -.75454779E+04 E0= -.75455308E+04 d E =-.879003E-01
trial-energy change: -0.087900 1 .order -0.087704 -0.147423 -0.027984
step: 0.3919(harm= 0.3919) dis= 0.04305 next Energy= -7545.480952 (dE=-0.910E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754546831758E+04 0.95530E-02 -0.97941E+00 4544 0.226E+00 0.680E-01
DAV: 2 -0.754548252332E+04 -0.14206E-01 -0.18815E-01 4880 0.281E-01 0.442E-01
DAV: 3 -0.754548119410E+04 0.13292E-02 -0.49559E-03 5360 0.601E-02 0.245E-01
DAV: 4 -0.754548116198E+04 0.32123E-04 -0.30512E-03 5144 0.511E-02 0.917E-02
DAV: 5 -0.754548108198E+04 0.79999E-04 -0.11873E-03 4976 0.314E-02 0.536E-02
DAV: 6 -0.754548104847E+04 0.33508E-04 -0.24616E-04 5000 0.137E-02 0.263E-02
DAV: 7 -0.754548104382E+04 0.46486E-05 -0.96915E-05 5328 0.747E-03 0.143E-02
DAV: 8 -0.754548104165E+04 0.21745E-05 -0.18683E-05 3008 0.333E-03 0.793E-03
DAV: 9 -0.754548104083E+04 0.81892E-06 -0.60710E-06 2808 0.251E-03 0.242E-03
DAV: 10 -0.754548104084E+04 -0.12515E-07 -0.23307E-06 2640 0.136E-03
291 F= -.75454810E+04 E0= -.75455339E+04 d E =-.910704E-01
curvature: -9.50 expect dE=-0.420E+01 dE for cont linesearch -0.298E-05
trial: gam= 0.96132 g(F)= 0.442E+00 g(S)= 0.000E+00 ort =-0.266E-02 (trialstep = 0.332E+00)
search vector abs. value= 0.213E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754532446652E+04 0.15657E+00 -0.18465E+02 4544 0.981E+00 0.298E+00
DAV: 2 -0.754559604756E+04 -0.27158E+00 -0.35766E+00 4904 0.122E+00 0.192E+00
DAV: 3 -0.754557058899E+04 0.25459E-01 -0.93998E-02 5376 0.258E-01 0.108E+00
DAV: 4 -0.754556856371E+04 0.20253E-02 -0.63237E-02 5104 0.204E-01 0.313E-01
DAV: 5 -0.754556832104E+04 0.24267E-03 -0.25462E-02 5216 0.107E-01 0.199E-01
DAV: 6 -0.754556794129E+04 0.37975E-03 -0.36163E-03 5160 0.562E-02 0.113E-01
DAV: 7 -0.754556784018E+04 0.10111E-03 -0.13637E-03 5168 0.324E-02 0.629E-02
DAV: 8 -0.754556780068E+04 0.39502E-04 -0.35704E-04 5040 0.153E-02 0.340E-02
DAV: 9 -0.754556779205E+04 0.86277E-05 -0.10994E-04 5336 0.925E-03 0.116E-02
DAV: 10 -0.754556779231E+04 -0.25815E-06 -0.28160E-05 3808 0.451E-03
292 F= -.75455678E+04 E0= -.75456199E+04 d E =-.867515E-01
trial-energy change: -0.086751 1 .order -0.086792 -0.145975 -0.027609
step: 0.4099(harm= 0.4099) dis= 0.04353 next Energy= -7545.571053 (dE=-0.900E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754555793236E+04 0.98597E-02 -0.10049E+01 4544 0.229E+00 0.689E-01
DAV: 2 -0.754557245941E+04 -0.14527E-01 -0.19267E-01 4896 0.284E-01 0.447E-01
DAV: 3 -0.754557110643E+04 0.13530E-02 -0.51065E-03 5360 0.605E-02 0.247E-01
DAV: 4 -0.754557101532E+04 0.91116E-04 -0.33131E-03 5128 0.477E-02 0.716E-02
DAV: 5 -0.754557099840E+04 0.16912E-04 -0.11453E-03 5208 0.249E-02 0.459E-02
DAV: 6 -0.754557097771E+04 0.20697E-04 -0.19113E-04 5168 0.130E-02 0.263E-02
DAV: 7 -0.754557097155E+04 0.61559E-05 -0.70456E-05 5032 0.743E-03 0.145E-02
DAV: 8 -0.754557096915E+04 0.24003E-05 -0.17555E-05 3048 0.354E-03 0.792E-03
DAV: 9 -0.754557096820E+04 0.95146E-06 -0.58104E-06 3080 0.259E-03 0.255E-03
DAV: 10 -0.754557096812E+04 0.84488E-07 -0.26767E-06 2624 0.156E-03
293 F= -.75455710E+04 E0= -.75456228E+04 d E =-.899273E-01
curvature: -9.92 expect dE=-0.461E+01 dE for cont linesearch -0.171E-06
trial: gam= 1.04333 g(F)= 0.465E+00 g(S)= 0.000E+00 ort =-0.605E-03 (trialstep = 0.313E+00)
search vector abs. value= 0.236E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754541836003E+04 0.15261E+00 -0.18306E+02 4544 0.976E+00 0.297E+00
DAV: 2 -0.754568856006E+04 -0.27020E+00 -0.35549E+00 4904 0.122E+00 0.191E+00
DAV: 3 -0.754566373933E+04 0.24821E-01 -0.95823E-02 5384 0.256E-01 0.107E+00
DAV: 4 -0.754566159026E+04 0.21491E-02 -0.62588E-02 5088 0.203E-01 0.297E-01
DAV: 5 -0.754566135352E+04 0.23674E-03 -0.24860E-02 5184 0.103E-01 0.176E-01
DAV: 6 -0.754566105175E+04 0.30177E-03 -0.43015E-03 5104 0.504E-02 0.920E-02
DAV: 7 -0.754566101592E+04 0.35826E-04 -0.93678E-04 5264 0.251E-02 0.570E-02
DAV: 8 -0.754566099107E+04 0.24850E-04 -0.22669E-04 5144 0.150E-02 0.375E-02
DAV: 9 -0.754566097390E+04 0.17179E-04 -0.10150E-04 5136 0.985E-03 0.147E-02
DAV: 10 -0.754566097329E+04 0.60105E-06 -0.42267E-05 4264 0.499E-03
294 F= -.75456610E+04 E0= -.75457129E+04 d E =-.900052E-01
trial-energy change: -0.090005 1 .order -0.090100 -0.145391 -0.034808
step: 0.4119(harm= 0.4119) dis= 0.04586 next Energy= -7545.666546 (dE=-0.956E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754564277135E+04 0.18203E-01 -0.18144E+01 4544 0.307E+00 0.927E-01
DAV: 2 -0.754566918105E+04 -0.26410E-01 -0.34948E-01 4896 0.382E-01 0.598E-01
DAV: 3 -0.754566677580E+04 0.24052E-02 -0.95030E-03 5336 0.810E-02 0.331E-01
DAV: 4 -0.754566659381E+04 0.18200E-03 -0.62485E-03 5080 0.637E-02 0.912E-02
DAV: 5 -0.754566656249E+04 0.31312E-04 -0.23384E-03 5184 0.318E-02 0.540E-02
DAV: 6 -0.754566653561E+04 0.26879E-04 -0.39040E-04 5136 0.154E-02 0.286E-02
DAV: 7 -0.754566653113E+04 0.44807E-05 -0.86008E-05 5224 0.762E-03 0.177E-02
DAV: 8 -0.754566652868E+04 0.24568E-05 -0.20538E-05 3120 0.464E-03 0.118E-02
DAV: 9 -0.754566652674E+04 0.19344E-05 -0.97451E-06 2968 0.323E-03 0.440E-03
DAV: 10 -0.754566652677E+04 -0.29628E-07 -0.51039E-06 2608 0.176E-03
295 F= -.75456665E+04 E0= -.75457185E+04 d E =-.955587E-01
curvature: -10.47 expect dE=-0.493E+01 dE for cont linesearch -0.603E-06
trial: gam= 1.01557 g(F)= 0.471E+00 g(S)= 0.000E+00 ort = 0.117E-02 (trialstep = 0.317E+00)
search vector abs. value= 0.248E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754550067935E+04 0.16585E+00 -0.19666E+02 4544 0.101E+01 0.308E+00
DAV: 2 -0.754579058193E+04 -0.28990E+00 -0.38116E+00 4888 0.126E+00 0.198E+00
DAV: 3 -0.754576445244E+04 0.26129E-01 -0.99984E-02 5392 0.270E-01 0.112E+00
DAV: 4 -0.754576636648E+04 -0.19140E-02 -0.64123E-02 5224 0.250E-01 0.558E-01
DAV: 5 -0.754576170157E+04 0.46649E-02 -0.31200E-02 5080 0.165E-01 0.245E-01
DAV: 6 -0.754576129286E+04 0.40871E-03 -0.82461E-03 5056 0.652E-02 0.127E-01
DAV: 7 -0.754576116627E+04 0.12659E-03 -0.25333E-03 5264 0.364E-02 0.675E-02
DAV: 8 -0.754576112641E+04 0.39860E-04 -0.49519E-04 5144 0.157E-02 0.371E-02
DAV: 9 -0.754576111466E+04 0.11750E-04 -0.12760E-04 5320 0.100E-02 0.129E-02
DAV: 10 -0.754576111394E+04 0.71857E-06 -0.37985E-05 4200 0.530E-03
296 F= -.75457611E+04 E0= -.75458138E+04 d E =-.945872E-01
trial-energy change: -0.094587 1 .order -0.094396 -0.149578 -0.039214
step: 0.4292(harm= 0.4292) dis= 0.04872 next Energy= -7545.767890 (dE=-0.101E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754573538023E+04 0.25734E-01 -0.24839E+01 4544 0.360E+00 0.108E+00
DAV: 2 -0.754577155539E+04 -0.36175E-01 -0.47810E-01 4896 0.448E-01 0.702E-01
DAV: 3 -0.754576834241E+04 0.32130E-02 -0.12714E-02 5352 0.966E-02 0.393E-01
DAV: 4 -0.754576866207E+04 -0.31965E-03 -0.81988E-03 5168 0.901E-02 0.203E-01
DAV: 5 -0.754576799795E+04 0.66411E-03 -0.35928E-03 4992 0.592E-02 0.834E-02
DAV: 6 -0.754576796334E+04 0.34616E-04 -0.81124E-04 4872 0.225E-02 0.444E-02
DAV: 7 -0.754576794581E+04 0.17532E-04 -0.30260E-04 5424 0.127E-02 0.240E-02
DAV: 8 -0.754576793988E+04 0.59274E-05 -0.62737E-05 4856 0.568E-03 0.133E-02
DAV: 9 -0.754576793727E+04 0.26033E-05 -0.14514E-05 3296 0.395E-03 0.446E-03
DAV: 10 -0.754576793701E+04 0.26298E-06 -0.67995E-06 2904 0.248E-03
297 F= -.75457679E+04 E0= -.75458211E+04 d E =-.101410E+00
curvature: -11.28 expect dE=-0.563E+01 dE for cont linesearch -0.276E-05
trial: gam= 1.07515 g(F)= 0.499E+00 g(S)= 0.000E+00 ort =-0.247E-02 (trialstep = 0.288E+00)
search vector abs. value= 0.292E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754560283160E+04 0.16511E+00 -0.19249E+02 4544 0.100E+01 0.304E+00
DAV: 2 -0.754588687514E+04 -0.28404E+00 -0.37328E+00 4904 0.125E+00 0.195E+00
DAV: 3 -0.754586129061E+04 0.25585E-01 -0.96356E-02 5376 0.264E-01 0.110E+00
DAV: 4 -0.754586132824E+04 -0.37631E-04 -0.61366E-02 5176 0.228E-01 0.439E-01
DAV: 5 -0.754585921431E+04 0.21139E-02 -0.25068E-02 5024 0.145E-01 0.244E-01
DAV: 6 -0.754585854412E+04 0.67019E-03 -0.65461E-03 5144 0.632E-02 0.119E-01
DAV: 7 -0.754585846244E+04 0.81675E-04 -0.21640E-03 5176 0.341E-02 0.639E-02
DAV: 8 -0.754585842498E+04 0.37469E-04 -0.43570E-04 5192 0.151E-02 0.356E-02
DAV: 9 -0.754585841430E+04 0.10680E-04 -0.13110E-04 5304 0.101E-02 0.140E-02
DAV: 10 -0.754585841236E+04 0.19386E-05 -0.49319E-05 4064 0.550E-03
298 F= -.75458584E+04 E0= -.75459103E+04 d E =-.904753E-01
trial-energy change: -0.090475 1 .order -0.090418 -0.143285 -0.037552
step: 0.3909(harm= 0.3909) dis= 0.04777 next Energy= -7545.865023 (dE=-0.971E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754583323259E+04 0.25182E-01 -0.24288E+01 4544 0.356E+00 0.107E+00
DAV: 2 -0.754586854884E+04 -0.35316E-01 -0.46680E-01 4888 0.442E-01 0.692E-01
DAV: 3 -0.754586539797E+04 0.31509E-02 -0.12170E-02 5352 0.941E-02 0.385E-01
DAV: 4 -0.754586543815E+04 -0.40185E-04 -0.78712E-03 5176 0.813E-02 0.154E-01
DAV: 5 -0.754586515265E+04 0.28550E-03 -0.29758E-03 4992 0.510E-02 0.833E-02
DAV: 6 -0.754586507898E+04 0.73669E-04 -0.63461E-04 5032 0.219E-02 0.414E-02
DAV: 7 -0.754586506531E+04 0.13676E-04 -0.26095E-04 5360 0.120E-02 0.227E-02
DAV: 8 -0.754586505829E+04 0.70192E-05 -0.56161E-05 4680 0.574E-03 0.128E-02
DAV: 9 -0.754586505353E+04 0.47541E-05 -0.13764E-05 3464 0.505E-03 0.498E-03
DAV: 10 -0.754586505206E+04 0.14742E-05 -0.10983E-05 3152 0.348E-03
299 F= -.75458651E+04 E0= -.75459159E+04 d E =-.971150E-01
curvature: -11.48 expect dE=-0.534E+01 dE for cont linesearch -0.822E-07
trial: gam= 0.91777 g(F)= 0.465E+00 g(S)= 0.000E+00 ort = 0.457E-03 (trialstep = 0.309E+00)
search vector abs. value= 0.250E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754569981859E+04 0.16523E+00 -0.19060E+02 4544 0.997E+00 0.303E+00
DAV: 2 -0.754598231823E+04 -0.28250E+00 -0.37138E+00 4904 0.124E+00 0.194E+00
DAV: 3 -0.754595706668E+04 0.25252E-01 -0.10061E-01 5384 0.262E-01 0.109E+00
DAV: 4 -0.754595488641E+04 0.21803E-02 -0.66815E-02 5136 0.209E-01 0.304E-01
DAV: 5 -0.754595459040E+04 0.29602E-03 -0.25632E-02 5120 0.105E-01 0.179E-01
DAV: 6 -0.754595430496E+04 0.28544E-03 -0.39149E-03 5176 0.527E-02 0.101E-01
DAV: 7 -0.754595424486E+04 0.60105E-04 -0.10442E-03 5280 0.291E-02 0.652E-02
DAV: 8 -0.754595418548E+04 0.59375E-04 -0.26568E-04 5128 0.165E-02 0.370E-02
DAV: 9 -0.754595415300E+04 0.32482E-04 -0.11357E-04 5432 0.127E-02 0.136E-02
DAV: 10 -0.754595414334E+04 0.96624E-05 -0.62950E-05 5384 0.850E-03
300 F= -.75459541E+04 E0= -.75460028E+04 d E =-.890913E-01
trial-energy change: -0.089091 1 .order -0.089322 -0.143842 -0.034802
step: 0.4076(harm= 0.4076) dis= 0.04562 next Energy= -7545.959928 (dE=-0.949E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754593406777E+04 0.20085E-01 -0.19422E+01 4544 0.318E+00 0.959E-01
DAV: 2 -0.754596244851E+04 -0.28381E-01 -0.37521E-01 4904 0.396E-01 0.617E-01
DAV: 3 -0.754595991268E+04 0.25358E-02 -0.10184E-02 5376 0.843E-02 0.342E-01
DAV: 4 -0.754595968072E+04 0.23196E-03 -0.65830E-03 5168 0.679E-02 0.929E-02
DAV: 5 -0.754595964793E+04 0.32790E-04 -0.23614E-03 5168 0.339E-02 0.565E-02
DAV: 6 -0.754595960971E+04 0.38216E-04 -0.39911E-04 5320 0.177E-02 0.327E-02
DAV: 7 -0.754595958989E+04 0.19824E-04 -0.10227E-04 5432 0.107E-02 0.215E-02
DAV: 8 -0.754595957346E+04 0.16430E-04 -0.29436E-05 3976 0.731E-03 0.132E-02
DAV: 9 -0.754595954984E+04 0.23619E-04 -0.96601E-06 4000 0.964E-03 0.751E-03
DAV: 10 -0.754595953617E+04 0.13667E-04 -0.31836E-05 4792 0.797E-03 0.726E-03
DAV: 11 -0.754595952679E+04 0.93827E-05 -0.16893E-05 3880 0.597E-03
301 F= -.75459595E+04 E0= -.75460059E+04 d E =-.944747E-01
curvature: -10.96 expect dE=-0.515E+01 dE for cont linesearch -0.107E-05
trial: gam= 1.01119 g(F)= 0.470E+00 g(S)= 0.000E+00 ort =-0.156E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.261E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754577639769E+04 0.18314E+00 -0.20683E+02 4544 0.104E+01 0.316E+00
DAV: 2 -0.754608283883E+04 -0.30644E+00 -0.40316E+00 4904 0.130E+00 0.202E+00
DAV: 3 -0.754605565973E+04 0.27179E-01 -0.10682E-01 5368 0.273E-01 0.114E+00
DAV: 4 -0.754605382504E+04 0.18347E-02 -0.68517E-02 5120 0.227E-01 0.350E-01
DAV: 5 -0.754605328156E+04 0.54347E-03 -0.23203E-02 5128 0.127E-01 0.224E-01
DAV: 6 -0.754605271461E+04 0.56695E-03 -0.40359E-03 5200 0.604E-02 0.119E-01
DAV: 7 -0.754605262298E+04 0.91633E-04 -0.18100E-03 5232 0.340E-02 0.646E-02
DAV: 8 -0.754605258081E+04 0.42165E-04 -0.45474E-04 5160 0.154E-02 0.370E-02
DAV: 9 -0.754605256445E+04 0.16356E-04 -0.15487E-04 5360 0.113E-02 0.134E-02
DAV: 10 -0.754605256243E+04 0.20241E-05 -0.49851E-05 4864 0.610E-03
302 F= -.75460526E+04 E0= -.75461003E+04 d E =-.930356E-01
trial-energy change: -0.093036 1 .order -0.092629 -0.147756 -0.037502
step: 0.4200(harm= 0.4231) dis= 0.04731 next Energy= -7546.058773 (dE=-0.992E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754602888772E+04 0.23677E-01 -0.22590E+01 4544 0.343E+00 0.104E+00
DAV: 2 -0.754606197081E+04 -0.33083E-01 -0.43765E-01 4864 0.428E-01 0.666E-01
DAV: 3 -0.754605905554E+04 0.29153E-02 -0.11786E-02 5368 0.910E-02 0.371E-01
DAV: 4 -0.754605887806E+04 0.17748E-03 -0.76430E-03 5120 0.759E-02 0.117E-01
DAV: 5 -0.754605880344E+04 0.74618E-04 -0.28335E-03 5208 0.431E-02 0.765E-02
DAV: 6 -0.754605872778E+04 0.75661E-04 -0.44077E-04 5192 0.209E-02 0.408E-02
DAV: 7 -0.754605870601E+04 0.21770E-04 -0.21815E-04 5384 0.129E-02 0.228E-02
DAV: 8 -0.754605869304E+04 0.12968E-04 -0.58817E-05 4936 0.720E-03 0.139E-02
DAV: 9 -0.754605867658E+04 0.16455E-04 -0.14970E-05 3824 0.836E-03 0.747E-03
DAV: 10 -0.754605866835E+04 0.82391E-05 -0.28905E-05 4480 0.642E-03
303 F= -.75460587E+04 E0= -.75461083E+04 d E =-.991416E-01
curvature: -11.78 expect dE=-0.572E+01 dE for cont linesearch -0.673E-06
trial: gam= 1.03074 g(F)= 0.485E+00 g(S)= 0.000E+00 ort = 0.122E-02 (trialstep = 0.311E+00)
search vector abs. value= 0.282E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754585925456E+04 0.19942E+00 -0.21721E+02 4544 0.106E+01 0.325E+00
DAV: 2 -0.754618175392E+04 -0.32250E+00 -0.42420E+00 4888 0.133E+00 0.208E+00
DAV: 3 -0.754615375672E+04 0.27997E-01 -0.11282E-01 5392 0.287E-01 0.120E+00
DAV: 4 -0.754615793803E+04 -0.41813E-02 -0.85126E-02 5304 0.281E-01 0.668E-01
DAV: 5 -0.754615008934E+04 0.78487E-02 -0.34099E-02 5104 0.187E-01 0.255E-01
DAV: 6 -0.754614990838E+04 0.18096E-03 -0.11909E-02 5112 0.755E-02 0.152E-01
DAV: 7 -0.754614970637E+04 0.20201E-03 -0.37668E-03 5224 0.421E-02 0.787E-02
DAV: 8 -0.754614964775E+04 0.58624E-04 -0.71084E-04 5272 0.187E-02 0.433E-02
DAV: 9 -0.754614963618E+04 0.11566E-04 -0.21403E-04 5344 0.115E-02 0.201E-02
DAV: 10 -0.754614963091E+04 0.52667E-05 -0.89303E-05 4944 0.697E-03
304 F= -.75461496E+04 E0= -.75461988E+04 d E =-.909626E-01
trial-energy change: -0.090963 1 .order -0.091045 -0.151533 -0.030557
step: 0.3900(harm= 0.3900) dis= 0.04487 next Energy= -7546.153573 (dE=-0.949E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754613524697E+04 0.14389E-01 -0.13865E+01 4544 0.269E+00 0.812E-01
DAV: 2 -0.754615548489E+04 -0.20238E-01 -0.26796E-01 4896 0.335E-01 0.523E-01
DAV: 3 -0.754615376150E+04 0.17234E-02 -0.71680E-03 5376 0.730E-02 0.296E-01
DAV: 4 -0.754615408015E+04 -0.31865E-03 -0.54351E-03 5264 0.713E-02 0.175E-01
DAV: 5 -0.754615352605E+04 0.55410E-03 -0.23242E-03 5064 0.476E-02 0.592E-02
DAV: 6 -0.754615353022E+04 -0.41674E-05 -0.47834E-04 4872 0.173E-02 0.348E-02
DAV: 7 -0.754615351864E+04 0.11579E-04 -0.18297E-04 5424 0.974E-03 0.190E-02
DAV: 8 -0.754615351385E+04 0.47927E-05 -0.42132E-05 3664 0.476E-03 0.107E-02
DAV: 9 -0.754615351154E+04 0.23040E-05 -0.11972E-05 3192 0.359E-03 0.461E-03
DAV: 10 -0.754615351066E+04 0.88231E-06 -0.74436E-06 2800 0.260E-03
305 F= -.75461535E+04 E0= -.75462023E+04 d E =-.948423E-01
curvature: -11.29 expect dE=-0.496E+01 dE for cont linesearch -0.259E-07
trial: gam= 0.90041 g(F)= 0.439E+00 g(S)= 0.000E+00 ort = 0.254E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.233E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754596960781E+04 0.18390E+00 -0.19934E+02 4544 0.102E+01 0.310E+00
DAV: 2 -0.754626689382E+04 -0.29729E+00 -0.38982E+00 4904 0.127E+00 0.198E+00
DAV: 3 -0.754624089868E+04 0.25995E-01 -0.10415E-01 5368 0.272E-01 0.113E+00
DAV: 4 -0.754624248324E+04 -0.15846E-02 -0.71126E-02 5264 0.250E-01 0.542E-01
DAV: 5 -0.754623790326E+04 0.45800E-02 -0.27862E-02 5072 0.163E-01 0.238E-01
DAV: 6 -0.754623751624E+04 0.38702E-03 -0.74467E-03 5120 0.668E-02 0.130E-01
DAV: 7 -0.754623736206E+04 0.15417E-03 -0.25700E-03 5304 0.378E-02 0.689E-02
DAV: 8 -0.754623729787E+04 0.64189E-04 -0.51480E-04 5296 0.179E-02 0.393E-02
DAV: 9 -0.754623725565E+04 0.42221E-04 -0.14934E-04 5680 0.150E-02 0.171E-02
DAV: 10 -0.754623723887E+04 0.16783E-04 -0.11377E-04 5368 0.107E-02 0.121E-02
DAV: 11 -0.754623722388E+04 0.14985E-04 -0.25092E-05 4040 0.702E-03 0.912E-03
DAV: 12 -0.754623720038E+04 0.23508E-04 -0.44166E-06 3824 0.894E-03 0.734E-03
DAV: 13 -0.754623716666E+04 0.33712E-04 -0.18888E-05 4544 0.138E-02 0.714E-03
DAV: 14 -0.754623714013E+04 0.26537E-04 -0.63282E-05 5680 0.149E-02 0.659E-03
DAV: 15 -0.754623711692E+04 0.23210E-04 -0.38678E-05 5240 0.158E-02 0.544E-03
DAV: 16 -0.754623708496E+04 0.31955E-04 -0.99421E-06 4400 0.250E-02 0.474E-03
DAV: 17 -0.754623708431E+04 0.65367E-06 -0.19466E-04 6032 0.215E-02 0.394E-03
DAV: 18 -0.754623710145E+04 -0.17141E-04 -0.17496E-04 4936 0.855E-03 0.133E-02
DAV: 19 -0.754623710162E+04 -0.17177E-06 -0.23529E-06 2864 0.110E-03
306 F= -.75462371E+04 E0= -.75462797E+04 d E =-.835910E-01
trial-energy change: -0.083591 1 .order -0.083933 -0.143712 -0.024153
step: 0.3945(harm= 0.3931) dis= 0.04030 next Energy= -7546.239590 (dE=-0.861E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754622832436E+04 0.87771E-02 -0.84865E+00 4544 0.210E+00 0.634E-01
DAV: 2 -0.754624078139E+04 -0.12457E-01 -0.16425E-01 4864 0.262E-01 0.408E-01
DAV: 3 -0.754623970530E+04 0.10761E-02 -0.43621E-03 5336 0.558E-02 0.227E-01
DAV: 4 -0.754623975293E+04 -0.47634E-04 -0.27839E-03 5200 0.492E-02 0.101E-01
DAV: 5 -0.754623960433E+04 0.14860E-03 -0.10898E-03 4984 0.311E-02 0.465E-02
DAV: 6 -0.754623958815E+04 0.16182E-04 -0.19847E-04 4848 0.123E-02 0.239E-02
DAV: 7 -0.754623958411E+04 0.40332E-05 -0.82906E-05 5344 0.680E-03 0.129E-02
DAV: 8 -0.754623958239E+04 0.17273E-05 -0.16262E-05 2840 0.303E-03 0.733E-03
DAV: 9 -0.754623958175E+04 0.63571E-06 -0.59268E-06 2616 0.231E-03 0.227E-03
DAV: 10 -0.754623958176E+04 -0.60536E-08 -0.21121E-06 2544 0.126E-03
307 F= -.75462396E+04 E0= -.75462819E+04 d E =-.860711E-01
curvature: -10.41 expect dE=-0.449E+01 dE for cont linesearch -0.795E-10
trial: gam= 0.98024 g(F)= 0.431E+00 g(S)= 0.000E+00 ort = 0.133E-04 (trialstep = 0.341E+00)
search vector abs. value= 0.228E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754604807946E+04 0.19150E+00 -0.21086E+02 4544 0.105E+01 0.319E+00
DAV: 2 -0.754636044627E+04 -0.31237E+00 -0.41068E+00 4872 0.131E+00 0.204E+00
DAV: 3 -0.754633271144E+04 0.27735E-01 -0.10774E-01 5384 0.273E-01 0.115E+00
DAV: 4 -0.754633003836E+04 0.26731E-02 -0.65734E-02 5128 0.218E-01 0.302E-01
DAV: 5 -0.754633004628E+04 -0.79241E-05 -0.20087E-02 5168 0.109E-01 0.199E-01
DAV: 6 -0.754632968233E+04 0.36395E-03 -0.37373E-03 5136 0.565E-02 0.114E-01
DAV: 7 -0.754632957737E+04 0.10496E-03 -0.12547E-03 5280 0.313E-02 0.624E-02
DAV: 8 -0.754632953660E+04 0.40770E-04 -0.37880E-04 5112 0.155E-02 0.353E-02
DAV: 9 -0.754632951707E+04 0.19531E-04 -0.13871E-04 5400 0.114E-02 0.118E-02
DAV: 10 -0.754632951422E+04 0.28477E-05 -0.43148E-05 5064 0.650E-03
308 F= -.75463295E+04 E0= -.75463740E+04 d E =-.899325E-01
trial-energy change: -0.089932 1 .order -0.089746 -0.146794 -0.032698
step: 0.4381(harm= 0.4381) dis= 0.04326 next Energy= -7546.334013 (dE=-0.944E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754631133157E+04 0.18186E-01 -0.17327E+01 4544 0.300E+00 0.906E-01
DAV: 2 -0.754633656763E+04 -0.25236E-01 -0.33430E-01 4848 0.374E-01 0.583E-01
DAV: 3 -0.754633434237E+04 0.22253E-02 -0.89572E-03 5376 0.790E-02 0.324E-01
DAV: 4 -0.754633415466E+04 0.18770E-03 -0.55158E-03 5128 0.630E-02 0.872E-02
DAV: 5 -0.754633414118E+04 0.13486E-04 -0.18444E-03 5224 0.325E-02 0.587E-02
DAV: 6 -0.754633410183E+04 0.39351E-04 -0.30819E-04 5256 0.170E-02 0.337E-02
DAV: 7 -0.754633408630E+04 0.15528E-04 -0.11295E-04 5328 0.102E-02 0.191E-02
DAV: 8 -0.754633407710E+04 0.92002E-05 -0.34213E-05 4024 0.602E-03 0.115E-02
DAV: 9 -0.754633406594E+04 0.11161E-04 -0.10623E-05 3656 0.690E-03 0.563E-03
DAV: 10 -0.754633406028E+04 0.56550E-05 -0.19389E-05 3952 0.561E-03
309 F= -.75463341E+04 E0= -.75463803E+04 d E =-.944785E-01
curvature: -11.59 expect dE=-0.560E+01 dE for cont linesearch -0.501E-06
trial: gam= 1.11768 g(F)= 0.483E+00 g(S)= 0.000E+00 ort =-0.993E-03 (trialstep = 0.283E+00)
search vector abs. value= 0.290E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754617688492E+04 0.15718E+00 -0.18450E+02 4544 0.980E+00 0.298E+00
DAV: 2 -0.754644813620E+04 -0.27125E+00 -0.35803E+00 4840 0.122E+00 0.191E+00
DAV: 3 -0.754642384592E+04 0.24290E-01 -0.94074E-02 5384 0.260E-01 0.109E+00
DAV: 4 -0.754642450819E+04 -0.66226E-03 -0.63097E-02 5264 0.232E-01 0.475E-01
DAV: 5 -0.754642146231E+04 0.30459E-02 -0.24129E-02 5024 0.148E-01 0.233E-01
DAV: 6 -0.754642092900E+04 0.53331E-03 -0.50224E-03 4936 0.613E-02 0.115E-01
DAV: 7 -0.754642085708E+04 0.71915E-04 -0.19707E-03 5368 0.335E-02 0.612E-02
DAV: 8 -0.754642082261E+04 0.34472E-04 -0.38026E-04 5200 0.145E-02 0.349E-02
DAV: 9 -0.754642080854E+04 0.14074E-04 -0.12003E-04 5336 0.103E-02 0.120E-02
DAV: 10 -0.754642080724E+04 0.12981E-05 -0.38874E-05 4680 0.555E-03
310 F= -.75464208E+04 E0= -.75464675E+04 d E =-.867470E-01
trial-energy change: -0.086747 1 .order -0.086935 -0.136489 -0.037380
step: 0.3904(harm= 0.3904) dis= 0.04282 next Energy= -7546.428044 (dE=-0.940E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754639354643E+04 0.27262E-01 -0.26255E+01 4544 0.370E+00 0.112E+00
DAV: 2 -0.754643156768E+04 -0.38021E-01 -0.50489E-01 4856 0.459E-01 0.720E-01
DAV: 3 -0.754642820772E+04 0.33600E-02 -0.13387E-02 5344 0.987E-02 0.404E-01
DAV: 4 -0.754642839078E+04 -0.18306E-03 -0.89752E-03 5208 0.881E-02 0.184E-01
DAV: 5 -0.754642790307E+04 0.48771E-03 -0.35367E-03 5032 0.563E-02 0.863E-02
DAV: 6 -0.754642783569E+04 0.67379E-04 -0.61664E-04 4824 0.226E-02 0.430E-02
DAV: 7 -0.754642782260E+04 0.13088E-04 -0.26607E-04 5408 0.126E-02 0.231E-02
DAV: 8 -0.754642781650E+04 0.61004E-05 -0.53032E-05 4656 0.576E-03 0.133E-02
DAV: 9 -0.754642781280E+04 0.37008E-05 -0.15670E-05 3344 0.457E-03 0.497E-03
DAV: 10 -0.754642781197E+04 0.82821E-06 -0.97317E-06 3208 0.302E-03
311 F= -.75464278E+04 E0= -.75464748E+04 d E =-.937517E-01
curvature: -11.75 expect dE=-0.523E+01 dE for cont linesearch -0.123E-06
trial: gam= 0.91578 g(F)= 0.445E+00 g(S)= 0.000E+00 ort =-0.551E-03 (trialstep = 0.305E+00)
search vector abs. value= 0.247E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754627130100E+04 0.15651E+00 -0.18201E+02 4544 0.974E+00 0.297E+00
DAV: 2 -0.754653890918E+04 -0.26761E+00 -0.35277E+00 4880 0.121E+00 0.191E+00
DAV: 3 -0.754651548874E+04 0.23420E-01 -0.11033E-01 5384 0.271E-01 0.110E+00
DAV: 4 -0.754652047552E+04 -0.49868E-02 -0.10263E-01 5424 0.274E-01 0.701E-01
DAV: 5 -0.754651120290E+04 0.92726E-02 -0.27284E-02 5152 0.186E-01 0.220E-01
DAV: 6 -0.754651139475E+04 -0.19185E-03 -0.10256E-02 5144 0.725E-02 0.144E-01
DAV: 7 -0.754651118864E+04 0.20611E-03 -0.28401E-03 5248 0.384E-02 0.758E-02
DAV: 8 -0.754651112274E+04 0.65897E-04 -0.65549E-04 5336 0.188E-02 0.433E-02
DAV: 9 -0.754651110058E+04 0.22163E-04 -0.22170E-04 5440 0.127E-02 0.229E-02
DAV: 10 -0.754651108421E+04 0.16366E-04 -0.76650E-05 5056 0.918E-03 0.958E-03
DAV: 11 -0.754651107632E+04 0.78961E-05 -0.24171E-05 4184 0.640E-03
312 F= -.75465111E+04 E0= -.75465550E+04 d E =-.832643E-01
trial-energy change: -0.083264 1 .order -0.083613 -0.135500 -0.031727
step: 0.4006(harm= 0.3980) dis= 0.04032 next Energy= -7546.516048 (dE=-0.882E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754649258157E+04 0.18503E-01 -0.17958E+01 4544 0.306E+00 0.924E-01
DAV: 2 -0.754651858030E+04 -0.25999E-01 -0.34472E-01 4864 0.380E-01 0.597E-01
DAV: 3 -0.754651632311E+04 0.22572E-02 -0.93770E-03 5368 0.855E-02 0.341E-01
DAV: 4 -0.754651684705E+04 -0.52393E-03 -0.70907E-03 5416 0.857E-02 0.223E-01
DAV: 5 -0.754651589473E+04 0.95232E-03 -0.30503E-03 5104 0.583E-02 0.630E-02
DAV: 6 -0.754651592716E+04 -0.32427E-04 -0.68805E-04 4912 0.205E-02 0.396E-02
DAV: 7 -0.754651590676E+04 0.20400E-04 -0.18625E-04 5456 0.111E-02 0.213E-02
DAV: 8 -0.754651589693E+04 0.98267E-05 -0.37705E-05 4120 0.611E-03 0.119E-02
DAV: 9 -0.754651588909E+04 0.78426E-05 -0.13285E-05 3512 0.604E-03 0.533E-03
DAV: 10 -0.754651588615E+04 0.29322E-05 -0.16752E-05 3544 0.448E-03
313 F= -.75465159E+04 E0= -.75465581E+04 d E =-.880742E-01
curvature: -11.07 expect dE=-0.476E+01 dE for cont linesearch -0.269E-06
trial: gam= 0.96736 g(F)= 0.430E+00 g(S)= 0.000E+00 ort =-0.776E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.236E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754634333093E+04 0.17256E+00 -0.19508E+02 4544 0.101E+01 0.307E+00
DAV: 2 -0.754662888027E+04 -0.28555E+00 -0.37622E+00 4904 0.125E+00 0.198E+00
DAV: 3 -0.754660299075E+04 0.25890E-01 -0.98667E-02 5360 0.270E-01 0.112E+00
DAV: 4 -0.754660453634E+04 -0.15456E-02 -0.65797E-02 5248 0.248E-01 0.539E-01
DAV: 5 -0.754659999366E+04 0.45427E-02 -0.25275E-02 5048 0.161E-01 0.231E-01
DAV: 6 -0.754659962668E+04 0.36699E-03 -0.53309E-03 4944 0.633E-02 0.120E-01
DAV: 7 -0.754659953332E+04 0.93363E-04 -0.19677E-03 5384 0.350E-02 0.630E-02
DAV: 8 -0.754659950137E+04 0.31948E-04 -0.34267E-04 5096 0.148E-02 0.358E-02
DAV: 9 -0.754659949144E+04 0.99282E-05 -0.12644E-04 5336 0.993E-03 0.135E-02
DAV: 10 -0.754659949159E+04 -0.14933E-06 -0.44919E-05 4008 0.500E-03
314 F= -.75465995E+04 E0= -.75466420E+04 d E =-.836054E-01
trial-energy change: -0.083605 1 .order -0.083648 -0.138941 -0.028354
step: 0.4070(harm= 0.4070) dis= 0.03989 next Energy= -7546.603169 (dE=-0.873E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754658640980E+04 0.13082E-01 -0.12831E+01 4544 0.259E+00 0.780E-01
DAV: 2 -0.754660491835E+04 -0.18509E-01 -0.24548E-01 4888 0.320E-01 0.505E-01
DAV: 3 -0.754660327330E+04 0.16450E-02 -0.64424E-03 5352 0.693E-02 0.283E-01
DAV: 4 -0.754660342724E+04 -0.15394E-03 -0.40764E-03 5248 0.641E-02 0.143E-01
DAV: 5 -0.754660309157E+04 0.33567E-03 -0.17047E-03 5008 0.413E-02 0.574E-02
DAV: 6 -0.754660307416E+04 0.17413E-04 -0.30962E-04 4832 0.155E-02 0.302E-02
DAV: 7 -0.754660306701E+04 0.71412E-05 -0.11787E-04 5432 0.880E-03 0.164E-02
DAV: 8 -0.754660306449E+04 0.25277E-05 -0.23989E-05 3480 0.412E-03 0.979E-03
DAV: 9 -0.754660306330E+04 0.11863E-05 -0.11430E-05 2808 0.308E-03 0.473E-03
DAV: 10 -0.754660306296E+04 0.33839E-06 -0.56848E-06 2640 0.197E-03
315 F= -.75466031E+04 E0= -.75466458E+04 d E =-.871768E-01
curvature: -11.19 expect dE=-0.492E+01 dE for cont linesearch -0.607E-06
trial: gam= 1.01540 g(F)= 0.439E+00 g(S)= 0.000E+00 ort =-0.113E-02 (trialstep = 0.325E+00)
search vector abs. value= 0.248E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754642059353E+04 0.18247E+00 -0.20477E+02 4544 0.103E+01 0.315E+00
DAV: 2 -0.754671994845E+04 -0.29935E+00 -0.39546E+00 4888 0.128E+00 0.203E+00
DAV: 3 -0.754669239680E+04 0.27552E-01 -0.99901E-02 5360 0.269E-01 0.115E+00
DAV: 4 -0.754669020900E+04 0.21878E-02 -0.72334E-02 5200 0.220E-01 0.325E-01
DAV: 5 -0.754668964739E+04 0.56161E-03 -0.27965E-02 5120 0.116E-01 0.203E-01
DAV: 6 -0.754668918829E+04 0.45910E-03 -0.39212E-03 5024 0.586E-02 0.103E-01
DAV: 7 -0.754668913771E+04 0.50580E-04 -0.12581E-03 5344 0.285E-02 0.570E-02
DAV: 8 -0.754668911864E+04 0.19075E-04 -0.23351E-04 5400 0.154E-02 0.392E-02
DAV: 9 -0.754668909644E+04 0.22197E-04 -0.15031E-04 5256 0.112E-02 0.158E-02
DAV: 10 -0.754668909347E+04 0.29668E-05 -0.42715E-05 4464 0.587E-03
316 F= -.75466891E+04 E0= -.75467329E+04 d E =-.860305E-01
trial-energy change: -0.086031 1 .order -0.086038 -0.142167 -0.029909
step: 0.4110(harm= 0.4110) dis= 0.04123 next Energy= -7546.693086 (dE=-0.900E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754667426643E+04 0.14830E-01 -0.14541E+01 4544 0.275E+00 0.831E-01
DAV: 2 -0.754669514290E+04 -0.20876E-01 -0.27789E-01 4880 0.341E-01 0.538E-01
DAV: 3 -0.754669324651E+04 0.18964E-02 -0.70666E-03 5344 0.721E-02 0.300E-01
DAV: 4 -0.754669313351E+04 0.11300E-03 -0.43941E-03 5192 0.588E-02 0.888E-02
DAV: 5 -0.754669308410E+04 0.49408E-04 -0.14162E-03 5088 0.320E-02 0.561E-02
DAV: 6 -0.754669304155E+04 0.42553E-04 -0.27368E-04 5032 0.160E-02 0.281E-02
DAV: 7 -0.754669303577E+04 0.57852E-05 -0.95243E-05 5400 0.824E-03 0.161E-02
DAV: 8 -0.754669303193E+04 0.38354E-05 -0.16835E-05 3304 0.494E-03 0.112E-02
DAV: 9 -0.754669302802E+04 0.39088E-05 -0.12557E-05 3240 0.421E-03 0.516E-03
DAV: 10 -0.754669302589E+04 0.21278E-05 -0.66442E-06 3112 0.330E-03
317 F= -.75466930E+04 E0= -.75467376E+04 d E =-.899629E-01
curvature: -11.61 expect dE=-0.533E+01 dE for cont linesearch -0.701E-07
trial: gam= 1.04298 g(F)= 0.459E+00 g(S)= 0.000E+00 ort =-0.387E-03 (trialstep = 0.309E+00)
search vector abs. value= 0.274E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754651063075E+04 0.18240E+00 -0.20541E+02 4544 0.103E+01 0.315E+00
DAV: 2 -0.754681119450E+04 -0.30056E+00 -0.39656E+00 4872 0.128E+00 0.203E+00
DAV: 3 -0.754678381697E+04 0.27378E-01 -0.10925E-01 5352 0.273E-01 0.115E+00
DAV: 4 -0.754678469588E+04 -0.87891E-03 -0.91628E-02 5232 0.248E-01 0.500E-01
DAV: 5 -0.754678076863E+04 0.39272E-02 -0.27028E-02 4984 0.157E-01 0.239E-01
DAV: 6 -0.754678034675E+04 0.42188E-03 -0.63099E-03 5168 0.670E-02 0.133E-01
DAV: 7 -0.754678021905E+04 0.12771E-03 -0.22707E-03 5312 0.388E-02 0.776E-02
DAV: 8 -0.754678015286E+04 0.66190E-04 -0.61496E-04 5104 0.188E-02 0.433E-02
DAV: 9 -0.754678013737E+04 0.15482E-04 -0.17620E-04 5344 0.110E-02 0.180E-02
DAV: 10 -0.754678013526E+04 0.21111E-05 -0.57654E-05 4888 0.629E-03
318 F= -.75467801E+04 E0= -.75468237E+04 d E =-.871094E-01
trial-energy change: -0.087109 1 .order -0.087260 -0.141649 -0.032871
step: 0.4023(harm= 0.4023) dis= 0.04235 next Energy= -7546.785253 (dE=-0.922E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754676094097E+04 0.19196E-01 -0.18765E+01 4544 0.313E+00 0.945E-01
DAV: 2 -0.754678788654E+04 -0.26946E-01 -0.35805E-01 4864 0.387E-01 0.610E-01
DAV: 3 -0.754678546654E+04 0.24200E-02 -0.91318E-03 5344 0.828E-02 0.341E-01
DAV: 4 -0.754678559848E+04 -0.13194E-03 -0.54765E-03 5232 0.744E-02 0.151E-01
DAV: 5 -0.754678522466E+04 0.37381E-03 -0.19960E-03 5040 0.470E-02 0.681E-02
DAV: 6 -0.754678519106E+04 0.33600E-04 -0.42800E-04 4880 0.188E-02 0.365E-02
DAV: 7 -0.754678518336E+04 0.77001E-05 -0.17066E-04 5416 0.107E-02 0.226E-02
DAV: 8 -0.754678517710E+04 0.62623E-05 -0.45467E-05 3976 0.554E-03 0.133E-02
DAV: 9 -0.754678517433E+04 0.27675E-05 -0.15097E-05 3152 0.383E-03 0.496E-03
DAV: 10 -0.754678517397E+04 0.36176E-06 -0.66539E-06 2872 0.247E-03
319 F= -.75467852E+04 E0= -.75468282E+04 d E =-.921481E-01
curvature: -12.02 expect dE=-0.519E+01 dE for cont linesearch -0.110E-05
trial: gam= 0.93271 g(F)= 0.432E+00 g(S)= 0.000E+00 ort = 0.159E-02 (trialstep = 0.328E+00)
search vector abs. value= 0.243E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754659786975E+04 0.18730E+00 -0.20433E+02 4544 0.103E+01 0.315E+00
DAV: 2 -0.754689741841E+04 -0.29955E+00 -0.39492E+00 4872 0.128E+00 0.203E+00
DAV: 3 -0.754687025520E+04 0.27163E-01 -0.11894E-01 5368 0.281E-01 0.116E+00
DAV: 4 -0.754687330189E+04 -0.30467E-02 -0.10533E-01 5280 0.269E-01 0.637E-01
DAV: 5 -0.754686628670E+04 0.70152E-02 -0.30686E-02 5104 0.179E-01 0.231E-01
DAV: 6 -0.754686616588E+04 0.12083E-03 -0.66368E-03 4976 0.669E-02 0.127E-01
DAV: 7 -0.754686605037E+04 0.11550E-03 -0.20460E-03 5384 0.358E-02 0.667E-02
DAV: 8 -0.754686601359E+04 0.36781E-04 -0.33570E-04 5152 0.156E-02 0.378E-02
DAV: 9 -0.754686600145E+04 0.12136E-04 -0.13018E-04 5280 0.106E-02 0.159E-02
DAV: 10 -0.754686600072E+04 0.73353E-06 -0.49325E-05 4584 0.555E-03
320 F= -.75468660E+04 E0= -.75469082E+04 d E =-.808267E-01
trial-energy change: -0.080827 1 .order -0.080722 -0.141970 -0.019475
step: 0.3797(harm= 0.3797) dis= 0.03730 next Energy= -7546.867444 (dE=-0.823E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754686084834E+04 0.51531E-02 -0.51673E+00 4544 0.164E+00 0.496E-01
DAV: 2 -0.754686828480E+04 -0.74365E-02 -0.98943E-02 4888 0.203E-01 0.322E-01
DAV: 3 -0.754686762376E+04 0.66104E-03 -0.25863E-03 5336 0.448E-02 0.182E-01
DAV: 4 -0.754686772930E+04 -0.10553E-03 -0.16244E-03 5256 0.434E-02 0.104E-01
DAV: 5 -0.754686753078E+04 0.19852E-03 -0.70766E-04 5056 0.284E-02 0.348E-02
DAV: 6 -0.754686753240E+04 -0.16216E-05 -0.14691E-04 4896 0.100E-02 0.197E-02
DAV: 7 -0.754686752897E+04 0.34230E-05 -0.44168E-05 5040 0.541E-03 0.107E-02
DAV: 8 -0.754686752801E+04 0.96622E-06 -0.85870E-06 2776 0.275E-03 0.684E-03
DAV: 9 -0.754686752715E+04 0.86176E-06 -0.43938E-06 2632 0.210E-03 0.296E-03
DAV: 10 -0.754686752699E+04 0.15856E-06 -0.19654E-06 2544 0.131E-03
321 F= -.75468675E+04 E0= -.75469095E+04 d E =-.823530E-01
curvature: -10.63 expect dE=-0.414E+01 dE for cont linesearch -0.563E-07
trial: gam= 0.90612 g(F)= 0.389E+00 g(S)= 0.000E+00 ort =-0.358E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.203E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754670575636E+04 0.16177E+00 -0.18179E+02 4544 0.973E+00 0.297E+00
DAV: 2 -0.754697115420E+04 -0.26540E+00 -0.35104E+00 4880 0.121E+00 0.191E+00
DAV: 3 -0.754694656089E+04 0.24593E-01 -0.90196E-02 5352 0.255E-01 0.108E+00
DAV: 4 -0.754694521783E+04 0.13431E-02 -0.55465E-02 5168 0.213E-01 0.373E-01
DAV: 5 -0.754694423897E+04 0.97886E-03 -0.30768E-02 5112 0.127E-01 0.230E-01
DAV: 6 -0.754694351847E+04 0.72050E-03 -0.69092E-03 4944 0.597E-02 0.102E-01
DAV: 7 -0.754694350700E+04 0.11466E-04 -0.14178E-03 5296 0.284E-02 0.559E-02
DAV: 8 -0.754694348704E+04 0.19963E-04 -0.20624E-04 5440 0.135E-02 0.346E-02
DAV: 9 -0.754694347231E+04 0.14733E-04 -0.11704E-04 5160 0.101E-02 0.153E-02
DAV: 10 -0.754694347116E+04 0.11494E-05 -0.39157E-05 4424 0.491E-03
322 F= -.75469435E+04 E0= -.75469856E+04 d E =-.759442E-01
trial-energy change: -0.075944 1 .order -0.075866 -0.131516 -0.020216
step: 0.3994(harm= 0.3994) dis= 0.03565 next Energy= -7546.945229 (dE=-0.777E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754693756017E+04 0.59121E-02 -0.59994E+00 4544 0.177E+00 0.535E-01
DAV: 2 -0.754694615944E+04 -0.85993E-02 -0.11476E-01 4872 0.219E-01 0.347E-01
DAV: 3 -0.754694537029E+04 0.78915E-03 -0.29368E-03 5352 0.465E-02 0.193E-01
DAV: 4 -0.754694534318E+04 0.27109E-04 -0.17296E-03 5192 0.388E-02 0.672E-02
DAV: 5 -0.754694530654E+04 0.36638E-04 -0.55199E-04 5056 0.228E-02 0.409E-02
DAV: 6 -0.754694528486E+04 0.21686E-04 -0.11513E-04 4880 0.106E-02 0.185E-02
DAV: 7 -0.754694528373E+04 0.11291E-05 -0.44310E-05 5032 0.516E-03 0.102E-02
DAV: 8 -0.754694528285E+04 0.87745E-06 -0.66261E-06 2664 0.253E-03 0.626E-03
DAV: 9 -0.754694528226E+04 0.59308E-06 -0.38812E-06 2584 0.201E-03 0.284E-03
DAV: 10 -0.754694528216E+04 0.92754E-07 -0.18451E-06 2512 0.115E-03
323 F= -.75469453E+04 E0= -.75469876E+04 d E =-.777552E-01
curvature: -10.43 expect dE=-0.425E+01 dE for cont linesearch -0.131E-06
trial: gam= 1.03785 g(F)= 0.408E+00 g(S)= 0.000E+00 ort =-0.506E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.223E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754679446167E+04 0.15082E+00 -0.17822E+02 4544 0.963E+00 0.293E+00
DAV: 2 -0.754705375043E+04 -0.25929E+00 -0.34291E+00 4864 0.119E+00 0.189E+00
DAV: 3 -0.754702981117E+04 0.23939E-01 -0.88987E-02 5384 0.251E-01 0.106E+00
DAV: 4 -0.754702835992E+04 0.14512E-02 -0.69301E-02 5152 0.208E-01 0.335E-01
DAV: 5 -0.754702734604E+04 0.10139E-02 -0.34473E-02 5136 0.118E-01 0.196E-01
DAV: 6 -0.754702690393E+04 0.44211E-03 -0.59396E-03 5000 0.552E-02 0.953E-02
DAV: 7 -0.754702686806E+04 0.35867E-04 -0.11954E-03 5336 0.261E-02 0.516E-02
DAV: 8 -0.754702684435E+04 0.23714E-04 -0.16343E-04 5368 0.126E-02 0.284E-02
DAV: 9 -0.754702683923E+04 0.51173E-05 -0.10013E-04 5288 0.914E-03 0.155E-02
DAV: 10 -0.754702683600E+04 0.32335E-05 -0.23749E-05 3336 0.445E-03
324 F= -.75470268E+04 E0= -.75470694E+04 d E =-.815538E-01
trial-energy change: -0.081554 1 .order -0.081789 -0.130119 -0.033458
step: 0.4320(harm= 0.4298) dis= 0.04215 next Energy= -7547.032733 (dE=-0.875E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754700404184E+04 0.22797E-01 -0.22227E+01 4544 0.340E+00 0.103E+00
DAV: 2 -0.754703587495E+04 -0.31833E-01 -0.42373E-01 4880 0.420E-01 0.665E-01
DAV: 3 -0.754703296953E+04 0.29054E-02 -0.10748E-02 5384 0.886E-02 0.369E-01
DAV: 4 -0.754703285772E+04 0.11181E-03 -0.63878E-03 5168 0.733E-02 0.121E-01
DAV: 5 -0.754703271445E+04 0.14326E-03 -0.21356E-03 5080 0.422E-02 0.702E-02
DAV: 6 -0.754703265228E+04 0.62168E-04 -0.42232E-04 4992 0.196E-02 0.339E-02
DAV: 7 -0.754703264704E+04 0.52380E-05 -0.15030E-04 5368 0.931E-03 0.186E-02
DAV: 8 -0.754703264327E+04 0.37786E-05 -0.18599E-05 3432 0.480E-03 0.108E-02
DAV: 9 -0.754703264193E+04 0.13336E-05 -0.14567E-05 2984 0.376E-03 0.562E-03
DAV: 10 -0.754703264128E+04 0.65120E-06 -0.48486E-06 2728 0.221E-03
325 F= -.75470326E+04 E0= -.75470756E+04 d E =-.873591E-01
curvature: -11.75 expect dE=-0.535E+01 dE for cont linesearch -0.113E-05
trial: gam= 1.11418 g(F)= 0.456E+00 g(S)= 0.000E+00 ort =-0.147E-02 (trialstep = 0.271E+00)
search vector abs. value= 0.281E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754690407621E+04 0.12857E+00 -0.16181E+02 4544 0.917E+00 0.279E+00
DAV: 2 -0.754713827695E+04 -0.23420E+00 -0.31017E+00 4888 0.114E+00 0.180E+00
DAV: 3 -0.754711689583E+04 0.21381E-01 -0.93678E-02 5392 0.248E-01 0.102E+00
DAV: 4 -0.754711835912E+04 -0.14633E-02 -0.10263E-01 5272 0.231E-01 0.472E-01
DAV: 5 -0.754711419439E+04 0.41647E-02 -0.31431E-02 5080 0.147E-01 0.197E-01
DAV: 6 -0.754711408081E+04 0.11358E-03 -0.54093E-03 5208 0.591E-02 0.123E-01
DAV: 7 -0.754711393620E+04 0.14461E-03 -0.17021E-03 5272 0.342E-02 0.702E-02
DAV: 8 -0.754711388217E+04 0.54037E-04 -0.42686E-04 5104 0.164E-02 0.380E-02
DAV: 9 -0.754711387109E+04 0.11073E-04 -0.11951E-04 5352 0.941E-03 0.152E-02
DAV: 10 -0.754711386968E+04 0.14140E-05 -0.36389E-05 4192 0.544E-03
326 F= -.75471139E+04 E0= -.75471562E+04 d E =-.812284E-01
trial-energy change: -0.081228 1 .order -0.081144 -0.122991 -0.039296
step: 0.3982(harm= 0.3982) dis= 0.04479 next Energy= -7547.123010 (dE=-0.904E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754707726011E+04 0.36611E-01 -0.35683E+01 4544 0.431E+00 0.130E+00
DAV: 2 -0.754712832541E+04 -0.51065E-01 -0.67919E-01 4864 0.532E-01 0.844E-01
DAV: 3 -0.754712373556E+04 0.45898E-02 -0.19972E-02 5376 0.117E-01 0.475E-01
DAV: 4 -0.754712419746E+04 -0.46190E-03 -0.18055E-02 5280 0.109E-01 0.231E-01
DAV: 5 -0.754712317577E+04 0.10217E-02 -0.49835E-03 5080 0.699E-02 0.891E-02
DAV: 6 -0.754712315837E+04 0.17396E-04 -0.97732E-04 4968 0.263E-02 0.534E-02
DAV: 7 -0.754712313754E+04 0.20831E-04 -0.33214E-04 5472 0.150E-02 0.329E-02
DAV: 8 -0.754712312440E+04 0.13147E-04 -0.85715E-05 5040 0.767E-03 0.183E-02
DAV: 9 -0.754712312047E+04 0.39288E-05 -0.23813E-05 3576 0.452E-03 0.641E-03
DAV: 10 -0.754712312053E+04 -0.64523E-07 -0.94914E-06 2832 0.274E-03
327 F= -.75471231E+04 E0= -.75471652E+04 d E =-.904793E-01
curvature: -12.33 expect dE=-0.534E+01 dE for cont linesearch -0.244E-07
trial: gam= 0.94325 g(F)= 0.433E+00 g(S)= 0.000E+00 ort =-0.236E-03 (trialstep = 0.296E+00)
search vector abs. value= 0.254E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754697451326E+04 0.14861E+00 -0.17511E+02 4544 0.954E+00 0.291E+00
DAV: 2 -0.754722909258E+04 -0.25458E+00 -0.33711E+00 4888 0.118E+00 0.188E+00
DAV: 3 -0.754720558702E+04 0.23506E-01 -0.95015E-02 5368 0.254E-01 0.107E+00
DAV: 4 -0.754720619613E+04 -0.60911E-03 -0.86227E-02 5248 0.228E-01 0.462E-01
DAV: 5 -0.754720292766E+04 0.32685E-02 -0.38991E-02 5064 0.145E-01 0.216E-01
DAV: 6 -0.754720254704E+04 0.38062E-03 -0.55839E-03 5048 0.599E-02 0.114E-01
DAV: 7 -0.754720248932E+04 0.57719E-04 -0.16253E-03 5440 0.334E-02 0.706E-02
DAV: 8 -0.754720242958E+04 0.59734E-04 -0.41565E-04 5128 0.171E-02 0.401E-02
DAV: 9 -0.754720240806E+04 0.21523E-04 -0.12479E-04 5328 0.106E-02 0.143E-02
DAV: 10 -0.754720240526E+04 0.27967E-05 -0.41495E-05 4856 0.645E-03
328 F= -.75472024E+04 E0= -.75472427E+04 d E =-.792847E-01
trial-energy change: -0.079285 1 .order -0.079204 -0.128334 -0.030074
step: 0.3871(harm= 0.3871) dis= 0.04205 next Energy= -7547.206927 (dE=-0.838E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754718593402E+04 0.16474E-01 -0.16410E+01 4544 0.292E+00 0.884E-01
DAV: 2 -0.754720933920E+04 -0.23405E-01 -0.31236E-01 4888 0.361E-01 0.574E-01
DAV: 3 -0.754720720033E+04 0.21389E-02 -0.82919E-03 5368 0.781E-02 0.321E-01
DAV: 4 -0.754720727794E+04 -0.77608E-04 -0.57832E-03 5256 0.698E-02 0.137E-01
DAV: 5 -0.754720697767E+04 0.30028E-03 -0.18352E-03 5088 0.435E-02 0.632E-02
DAV: 6 -0.754720694259E+04 0.35076E-04 -0.42826E-04 4984 0.178E-02 0.322E-02
DAV: 7 -0.754720693405E+04 0.85359E-05 -0.12844E-04 5440 0.944E-03 0.187E-02
DAV: 8 -0.754720692845E+04 0.56065E-05 -0.25819E-05 3536 0.557E-03 0.127E-02
DAV: 9 -0.754720692192E+04 0.65271E-05 -0.13661E-05 3336 0.512E-03 0.525E-03
DAV: 10 -0.754720691815E+04 0.37713E-05 -0.72697E-06 3336 0.435E-03
329 F= -.75472069E+04 E0= -.75472460E+04 d E =-.837976E-01
curvature: -11.37 expect dE=-0.478E+01 dE for cont linesearch -0.130E-06
trial: gam= 0.96789 g(F)= 0.420E+00 g(S)= 0.000E+00 ort =-0.540E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.243E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754704047338E+04 0.16645E+00 -0.18863E+02 4544 0.991E+00 0.302E+00
DAV: 2 -0.754731472444E+04 -0.27425E+00 -0.36301E+00 4896 0.123E+00 0.194E+00
DAV: 3 -0.754728944247E+04 0.25282E-01 -0.95107E-02 5352 0.257E-01 0.110E+00
DAV: 4 -0.754728766973E+04 0.17727E-02 -0.62668E-02 5168 0.212E-01 0.342E-01
DAV: 5 -0.754728710253E+04 0.56719E-03 -0.36174E-02 5136 0.121E-01 0.222E-01
DAV: 6 -0.754728641317E+04 0.68936E-03 -0.66317E-03 4984 0.592E-02 0.100E-01
DAV: 7 -0.754728640118E+04 0.11993E-04 -0.13303E-03 5288 0.268E-02 0.542E-02
DAV: 8 -0.754728637871E+04 0.22470E-04 -0.16940E-04 5504 0.128E-02 0.302E-02
DAV: 9 -0.754728637080E+04 0.79121E-05 -0.10903E-04 5192 0.942E-03 0.154E-02
DAV: 10 -0.754728636795E+04 0.28514E-05 -0.27209E-05 3752 0.450E-03
330 F= -.75472864E+04 E0= -.75473257E+04 d E =-.794498E-01
trial-energy change: -0.079450 1 .order -0.079642 -0.131934 -0.027350
step: 0.3968(harm= 0.3968) dis= 0.04243 next Energy= -7547.290136 (dE=-0.832E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754727344389E+04 0.12927E-01 -0.12905E+01 4544 0.259E+00 0.784E-01
DAV: 2 -0.754729182964E+04 -0.18386E-01 -0.24551E-01 4872 0.320E-01 0.507E-01
DAV: 3 -0.754729015971E+04 0.16699E-02 -0.63411E-03 5360 0.674E-02 0.281E-01
DAV: 4 -0.754729007892E+04 0.80790E-04 -0.37899E-03 5192 0.552E-02 0.877E-02
DAV: 5 -0.754729003326E+04 0.45654E-04 -0.18296E-03 5096 0.311E-02 0.568E-02
DAV: 6 -0.754728999037E+04 0.42894E-04 -0.47183E-04 4936 0.151E-02 0.261E-02
DAV: 7 -0.754728998842E+04 0.19516E-05 -0.85787E-05 5328 0.692E-03 0.141E-02
DAV: 8 -0.754728998634E+04 0.20801E-05 -0.10168E-05 2992 0.336E-03 0.754E-03
DAV: 9 -0.754728998578E+04 0.56121E-06 -0.75604E-06 2680 0.265E-03 0.401E-03
DAV: 10 -0.754728998551E+04 0.26339E-06 -0.26611E-06 2568 0.147E-03
331 F= -.75472900E+04 E0= -.75473294E+04 d E =-.830674E-01
curvature: -11.47 expect dE=-0.457E+01 dE for cont linesearch -0.797E-06
trial: gam= 0.93922 g(F)= 0.399E+00 g(S)= 0.000E+00 ort = 0.130E-02 (trialstep = 0.331E+00)
search vector abs. value= 0.218E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754712234301E+04 0.16764E+00 -0.18835E+02 4544 0.989E+00 0.302E+00
DAV: 2 -0.754739578699E+04 -0.27344E+00 -0.36255E+00 4888 0.123E+00 0.194E+00
DAV: 3 -0.754737079717E+04 0.24990E-01 -0.10751E-01 5360 0.264E-01 0.110E+00
DAV: 4 -0.754737117517E+04 -0.37800E-03 -0.99568E-02 5216 0.235E-01 0.465E-01
DAV: 5 -0.754736789787E+04 0.32773E-02 -0.47878E-02 5024 0.148E-01 0.219E-01
DAV: 6 -0.754736749539E+04 0.40248E-03 -0.51840E-03 5088 0.620E-02 0.118E-01
DAV: 7 -0.754736740294E+04 0.92450E-04 -0.17152E-03 5440 0.359E-02 0.738E-02
DAV: 8 -0.754736732768E+04 0.75254E-04 -0.48570E-04 5184 0.196E-02 0.425E-02
DAV: 9 -0.754736728543E+04 0.42259E-04 -0.13066E-04 5456 0.142E-02 0.183E-02
DAV: 10 -0.754736726500E+04 0.20425E-04 -0.79380E-05 5544 0.114E-02 0.114E-02
DAV: 11 -0.754736725303E+04 0.11970E-04 -0.40401E-05 5056 0.750E-03 0.962E-03
DAV: 12 -0.754736723702E+04 0.16013E-04 -0.37582E-06 3344 0.655E-03 0.767E-03
DAV: 13 -0.754736720100E+04 0.36020E-04 -0.98108E-06 4088 0.139E-02 0.735E-03
DAV: 14 -0.754736720271E+04 -0.17105E-05 -0.50867E-05 4808 0.397E-03
332 F= -.75473672E+04 E0= -.75474095E+04 d E =-.772172E-01
trial-energy change: -0.077217 1 .order -0.077190 -0.132321 -0.022059
step: 0.3972(harm= 0.3972) dis= 0.04048 next Energy= -7547.369382 (dE=-0.794E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754735970404E+04 0.74970E-02 -0.75430E+00 4544 0.198E+00 0.599E-01
DAV: 2 -0.754737045424E+04 -0.10750E-01 -0.14357E-01 4912 0.244E-01 0.388E-01
DAV: 3 -0.754736948155E+04 0.97268E-03 -0.42939E-03 5344 0.533E-02 0.217E-01
DAV: 4 -0.754736951730E+04 -0.35742E-04 -0.35291E-03 5296 0.494E-02 0.101E-01
DAV: 5 -0.754736933900E+04 0.17830E-03 -0.16331E-03 5096 0.315E-02 0.429E-02
DAV: 6 -0.754736931581E+04 0.23192E-04 -0.25700E-04 5184 0.136E-02 0.232E-02
DAV: 7 -0.754736930028E+04 0.15534E-04 -0.69072E-05 5424 0.918E-03 0.143E-02
DAV: 8 -0.754736929025E+04 0.10030E-04 -0.24378E-05 3832 0.666E-03 0.107E-02
DAV: 9 -0.754736927763E+04 0.12618E-04 -0.92700E-06 3544 0.662E-03 0.641E-03
DAV: 10 -0.754736926366E+04 0.13968E-04 -0.94576E-06 3768 0.800E-03 0.540E-03
DAV: 11 -0.754736925304E+04 0.10623E-04 -0.22604E-05 4496 0.783E-03 0.537E-03
DAV: 12 -0.754736923793E+04 0.15110E-04 -0.23595E-06 3496 0.101E-02 0.433E-03
DAV: 13 -0.754736920273E+04 0.35193E-04 -0.41289E-05 5080 0.256E-02 0.563E-03
DAV: 14 -0.754736921084E+04 -0.81035E-05 -0.18389E-04 5184 0.113E-02 0.663E-03
DAV: 15 -0.754736921256E+04 -0.17232E-05 -0.35260E-05 4824 0.782E-03
333 F= -.75473692E+04 E0= -.75474145E+04 d E =-.792270E-01
curvature: -10.83 expect dE=-0.438E+01 dE for cont linesearch -0.185E-06
trial: gam= 1.02145 g(F)= 0.404E+00 g(S)= 0.000E+00 ort =-0.610E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.231E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754719690991E+04 0.17230E+00 -0.19211E+02 4544 0.998E+00 0.305E+00
DAV: 2 -0.754747573848E+04 -0.27883E+00 -0.37077E+00 4944 0.124E+00 0.197E+00
DAV: 3 -0.754745042340E+04 0.25315E-01 -0.12171E-01 5392 0.276E-01 0.113E+00
DAV: 4 -0.754745361805E+04 -0.31947E-02 -0.16251E-01 5328 0.265E-01 0.582E-01
DAV: 5 -0.754744668029E+04 0.69378E-02 -0.46020E-02 5072 0.173E-01 0.222E-01
DAV: 6 -0.754744669381E+04 -0.13515E-04 -0.74706E-03 5272 0.712E-02 0.152E-01
DAV: 7 -0.754744640535E+04 0.28845E-03 -0.24347E-03 5224 0.406E-02 0.802E-02
DAV: 8 -0.754744633574E+04 0.69616E-04 -0.59343E-04 5240 0.192E-02 0.435E-02
DAV: 9 -0.754744631359E+04 0.22149E-04 -0.17057E-04 5520 0.129E-02 0.217E-02
DAV: 10 -0.754744630004E+04 0.13544E-04 -0.75163E-05 5256 0.914E-03 0.106E-02
DAV: 11 -0.754744629300E+04 0.70449E-05 -0.22660E-05 4096 0.593E-03
334 F= -.75474463E+04 E0= -.75474886E+04 d E =-.770804E-01
trial-energy change: -0.077080 1 .order -0.077110 -0.130895 -0.023325
step: 0.3945(harm= 0.3945) dis= 0.04153 next Energy= -7547.448851 (dE=-0.796E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754743723988E+04 0.90602E-02 -0.90365E+00 4544 0.217E+00 0.656E-01
DAV: 2 -0.754745007837E+04 -0.12838E-01 -0.17221E-01 4952 0.267E-01 0.425E-01
DAV: 3 -0.754744890913E+04 0.11692E-02 -0.56536E-03 5384 0.604E-02 0.241E-01
DAV: 4 -0.754744906030E+04 -0.15118E-03 -0.66499E-03 5304 0.579E-02 0.127E-01
DAV: 5 -0.754744872174E+04 0.33856E-03 -0.21433E-03 5144 0.379E-02 0.441E-02
DAV: 6 -0.754744871390E+04 0.78374E-05 -0.34671E-04 5224 0.147E-02 0.265E-02
DAV: 7 -0.754744869924E+04 0.14661E-04 -0.76140E-05 5376 0.883E-03 0.165E-02
DAV: 8 -0.754744868762E+04 0.11624E-04 -0.21908E-05 3584 0.649E-03 0.113E-02
DAV: 9 -0.754744867250E+04 0.15114E-04 -0.10762E-05 3624 0.760E-03 0.658E-03
DAV: 10 -0.754744866096E+04 0.11547E-04 -0.19074E-05 4096 0.722E-03 0.604E-03
DAV: 11 -0.754744865164E+04 0.93170E-05 -0.13629E-05 3632 0.638E-03
335 F= -.75474487E+04 E0= -.75474889E+04 d E =-.794391E-01
curvature: -11.31 expect dE=-0.434E+01 dE for cont linesearch -0.192E-05
trial: gam= 0.94020 g(F)= 0.384E+00 g(S)= 0.000E+00 ort =-0.198E-02 (trialstep = 0.338E+00)
search vector abs. value= 0.208E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754727671657E+04 0.17194E+00 -0.18885E+02 4544 0.990E+00 0.302E+00
DAV: 2 -0.754755077085E+04 -0.27405E+00 -0.36333E+00 4920 0.123E+00 0.195E+00
DAV: 3 -0.754752520933E+04 0.25562E-01 -0.97249E-02 5376 0.260E-01 0.110E+00
DAV: 4 -0.754752385075E+04 0.13586E-02 -0.74230E-02 5184 0.217E-01 0.359E-01
DAV: 5 -0.754752270173E+04 0.11490E-02 -0.42359E-02 5096 0.127E-01 0.215E-01
DAV: 6 -0.754752210536E+04 0.59637E-03 -0.52792E-03 5072 0.595E-02 0.100E-01
DAV: 7 -0.754752205356E+04 0.51799E-04 -0.13092E-03 5320 0.282E-02 0.556E-02
DAV: 8 -0.754752200181E+04 0.51748E-04 -0.22887E-04 5664 0.174E-02 0.365E-02
DAV: 9 -0.754752195361E+04 0.48201E-04 -0.17237E-04 5504 0.148E-02 0.184E-02
DAV: 10 -0.754752191764E+04 0.35968E-04 -0.46837E-05 5144 0.112E-02 0.137E-02
DAV: 11 -0.754752188706E+04 0.30577E-04 -0.37292E-05 5064 0.939E-03 0.127E-02
DAV: 12 -0.754752186669E+04 0.20375E-04 -0.24858E-05 4184 0.663E-03 0.129E-02
DAV: 13 -0.754752188566E+04 -0.18974E-04 -0.12546E-05 3424 0.446E-03 0.144E-02
DAV: 14 -0.754752191368E+04 -0.28020E-04 -0.31120E-06 3608 0.704E-03 0.151E-02
DAV: 15 -0.754752199724E+04 -0.83561E-04 -0.60400E-05 5368 0.265E-02 0.142E-02
DAV: 16 -0.754752211506E+04 -0.11781E-03 -0.45441E-04 7336 0.526E-02 0.112E-02
DAV: 17 -0.754752224283E+04 -0.12777E-03 -0.81714E-04 5328 0.306E-02 0.234E-02
DAV: 18 -0.754752225949E+04 -0.16660E-04 -0.32738E-04 4968 0.123E-02 0.315E-02
DAV: 19 -0.754752225049E+04 0.89957E-05 -0.82568E-06 3528 0.317E-03
336 F= -.75475223E+04 E0= -.75475624E+04 d E =-.735989E-01
trial-energy change: -0.073599 1 .order -0.073693 -0.129161 -0.018225
step: 0.3938(harm= 0.3938) dis= 0.03932 next Energy= -7547.523841 (dE=-0.752E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754751721091E+04 0.50486E-02 -0.50988E+00 4544 0.163E+00 0.494E-01
DAV: 2 -0.754752440111E+04 -0.71902E-02 -0.96942E-02 4920 0.201E-01 0.319E-01
DAV: 3 -0.754752370294E+04 0.69818E-03 -0.27038E-03 5384 0.453E-02 0.177E-01
DAV: 4 -0.754752362446E+04 0.78474E-04 -0.20216E-03 5320 0.398E-02 0.593E-02
DAV: 5 -0.754752357798E+04 0.46479E-04 -0.12698E-03 5376 0.242E-02 0.373E-02
DAV: 6 -0.754752354080E+04 0.37177E-04 -0.22442E-04 5240 0.131E-02 0.203E-02
DAV: 7 -0.754752350650E+04 0.34304E-04 -0.36890E-05 5136 0.102E-02 0.138E-02
DAV: 8 -0.754752345862E+04 0.47880E-04 -0.12542E-05 4080 0.127E-02 0.120E-02
DAV: 9 -0.754752345380E+04 0.48215E-05 -0.73665E-05 4952 0.599E-03 0.129E-02
DAV: 10 -0.754752344201E+04 0.11790E-04 -0.62233E-07 2896 0.285E-03 0.121E-02
DAV: 11 -0.754752342151E+04 0.20499E-04 -0.16395E-06 3376 0.461E-03 0.117E-02
DAV: 12 -0.754752351118E+04 -0.89673E-04 -0.18618E-05 3920 0.209E-02 0.185E-02
DAV: 13 -0.754752385867E+04 -0.34749E-03 -0.75102E-04 6744 0.104E-01 0.690E-02
DAV: 14 -0.754752368997E+04 0.16870E-03 -0.41181E-04 5264 0.591E-02 0.354E-02
DAV: 15 -0.754752379150E+04 -0.10153E-03 -0.14223E-04 4792 0.220E-02 0.513E-02
DAV: 16 -0.754752382486E+04 -0.33354E-04 -0.12831E-04 5088 0.832E-03 0.523E-02
DAV: 17 -0.754752379567E+04 0.29184E-04 -0.26910E-05 4368 0.893E-03 0.468E-02
DAV: 18 -0.754752370465E+04 0.91020E-04 -0.56653E-05 5032 0.270E-02 0.412E-02
DAV: 19 -0.754752366922E+04 0.35438E-04 -0.14623E-04 5424 0.154E-02 0.407E-02
DAV: 20 -0.754752363239E+04 0.36826E-04 -0.68814E-05 5504 0.110E-02 0.403E-02
DAV: 21 -0.754752362635E+04 0.60386E-05 -0.32831E-05 4520 0.409E-03
337 F= -.75475236E+04 E0= -.75475623E+04 d E =-.749747E-01
curvature: -10.75 expect dE=-0.408E+01 dE for cont linesearch -0.875E-06
trial: gam= 0.98451 g(F)= 0.380E+00 g(S)= 0.000E+00 ort = 0.130E-02 (trialstep = 0.349E+00)
search vector abs. value= 0.206E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754734118312E+04 0.18245E+00 -0.19920E+02 4544 0.102E+01 0.311E+00
DAV: 2 -0.754762946882E+04 -0.28829E+00 -0.38264E+00 4904 0.126E+00 0.200E+00
DAV: 3 -0.754760264665E+04 0.26822E-01 -0.10118E-01 5376 0.266E-01 0.112E+00
DAV: 4 -0.754760085212E+04 0.17945E-02 -0.65211E-02 5184 0.221E-01 0.359E-01
DAV: 5 -0.754760024248E+04 0.60963E-03 -0.36500E-02 5128 0.124E-01 0.234E-01
DAV: 6 -0.754759947082E+04 0.77167E-03 -0.66370E-03 5016 0.616E-02 0.102E-01
DAV: 7 -0.754759943761E+04 0.33206E-04 -0.14379E-03 5376 0.293E-02 0.561E-02
DAV: 8 -0.754759939098E+04 0.46635E-04 -0.29791E-04 5656 0.169E-02 0.309E-02
DAV: 9 -0.754759936475E+04 0.26221E-04 -0.21464E-04 5488 0.130E-02 0.172E-02
DAV: 10 -0.754759934443E+04 0.20325E-04 -0.50535E-05 5048 0.920E-03 0.111E-02
DAV: 11 -0.754759932456E+04 0.19867E-04 -0.14990E-05 3944 0.829E-03 0.863E-03
DAV: 12 -0.754759929553E+04 0.29034E-04 -0.97883E-06 3888 0.114E-02 0.814E-03
DAV: 13 -0.754759928399E+04 0.11534E-04 -0.54340E-05 4968 0.765E-03 0.887E-03
DAV: 14 -0.754759926351E+04 0.20487E-04 -0.24650E-06 3304 0.848E-03 0.742E-03
DAV: 15 -0.754759920041E+04 0.63098E-04 -0.38454E-05 4920 0.255E-02 0.900E-03
DAV: 16 -0.754759914996E+04 0.50451E-04 -0.16190E-04 6664 0.310E-02 0.144E-02
DAV: 17 -0.754759917476E+04 -0.24799E-04 -0.24463E-04 5000 0.926E-03 0.105E-02
DAV: 18 -0.754759916310E+04 0.11657E-04 -0.14848E-05 3984 0.154E-02 0.541E-03
DAV: 19 -0.754759916614E+04 -0.30402E-05 -0.32618E-05 4616 0.394E-03
338 F= -.75475992E+04 E0= -.75476433E+04 d E =-.755398E-01
trial-energy change: -0.075540 1 .order -0.075727 -0.133125 -0.018330
step: 0.4051(harm= 0.4051) dis= 0.04012 next Energy= -7547.600817 (dE=-0.772E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754759413988E+04 0.50232E-02 -0.50818E+00 4544 0.162E+00 0.492E-01
DAV: 2 -0.754760136318E+04 -0.72233E-02 -0.96536E-02 4928 0.200E-01 0.318E-01
DAV: 3 -0.754760070832E+04 0.65485E-03 -0.25510E-03 5376 0.424E-02 0.176E-01
DAV: 4 -0.754760069091E+04 0.17409E-04 -0.17246E-03 5224 0.351E-02 0.610E-02
DAV: 5 -0.754760066283E+04 0.28085E-04 -0.91405E-04 5040 0.204E-02 0.380E-02
DAV: 6 -0.754760064391E+04 0.18917E-04 -0.13531E-04 4904 0.953E-03 0.163E-02
DAV: 7 -0.754760064335E+04 0.55751E-06 -0.35309E-05 4560 0.449E-03 0.900E-03
DAV: 8 -0.754760064300E+04 0.35501E-06 -0.11133E-05 2648 0.242E-03 0.589E-03
DAV: 9 -0.754760064244E+04 0.56057E-06 -0.61534E-06 2544 0.178E-03 0.223E-03
DAV: 10 -0.754760064247E+04 -0.28027E-07 -0.13577E-06 2488 0.969E-04
339 F= -.75476006E+04 E0= -.75476452E+04 d E =-.770161E-01
curvature: -10.94 expect dE=-0.414E+01 dE for cont linesearch -0.179E-06
trial: gam= 0.99532 g(F)= 0.378E+00 g(S)= 0.000E+00 ort = 0.580E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.208E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754740148442E+04 0.19916E+00 -0.20977E+02 4544 0.104E+01 0.320E+00
DAV: 2 -0.754770620307E+04 -0.30472E+00 -0.40527E+00 4880 0.129E+00 0.206E+00
DAV: 3 -0.754767838960E+04 0.27813E-01 -0.12082E-01 5368 0.282E-01 0.118E+00
DAV: 4 -0.754768043512E+04 -0.20455E-02 -0.11920E-01 5264 0.261E-01 0.591E-01
DAV: 5 -0.754767489755E+04 0.55376E-02 -0.66796E-02 5064 0.172E-01 0.241E-01
DAV: 6 -0.754767451775E+04 0.37980E-03 -0.62675E-03 4904 0.669E-02 0.122E-01
DAV: 7 -0.754767444062E+04 0.77135E-04 -0.21120E-03 5400 0.345E-02 0.638E-02
DAV: 8 -0.754767440969E+04 0.30921E-04 -0.33572E-04 5288 0.150E-02 0.358E-02
DAV: 9 -0.754767439747E+04 0.12224E-04 -0.13432E-04 5224 0.104E-02 0.133E-02
DAV: 10 -0.754767439821E+04 -0.73432E-06 -0.35237E-05 4520 0.477E-03
340 F= -.75476744E+04 E0= -.75477180E+04 d E =-.737557E-01
trial-energy change: -0.073756 1 .order -0.073711 -0.135269 -0.012153
step: 0.3925(harm= 0.3925) dis= 0.03897 next Energy= -7547.674953 (dE=-0.743E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754767236131E+04 0.20362E-02 -0.20449E+00 4544 0.103E+00 0.313E-01
DAV: 2 -0.754767526565E+04 -0.29043E-02 -0.39111E-02 4864 0.127E-01 0.203E-01
DAV: 3 -0.754767500409E+04 0.26156E-03 -0.11468E-03 5384 0.281E-02 0.115E-01
DAV: 4 -0.754767503765E+04 -0.33559E-04 -0.11964E-03 5280 0.265E-02 0.615E-02
DAV: 5 -0.754767497077E+04 0.66876E-04 -0.59029E-04 5080 0.171E-02 0.226E-02
DAV: 6 -0.754767496983E+04 0.94782E-06 -0.60697E-05 4880 0.633E-03 0.121E-02
DAV: 7 -0.754767496850E+04 0.13269E-05 -0.19140E-05 3248 0.344E-03 0.657E-03
DAV: 8 -0.754767496820E+04 0.29639E-06 -0.83931E-06 2624 0.202E-03 0.460E-03
DAV: 9 -0.754767496766E+04 0.54113E-06 -0.30646E-06 2536 0.147E-03 0.189E-03
DAV: 10 -0.754767496748E+04 0.17663E-06 -0.84746E-07 2616 0.114E-03
341 F= -.75476750E+04 E0= -.75477183E+04 d E =-.743250E-01
curvature: -10.77 expect dE=-0.399E+01 dE for cont linesearch -0.339E-06
trial: gam= 0.98142 g(F)= 0.371E+00 g(S)= 0.000E+00 ort =-0.808E-03 (trialstep = 0.364E+00)
search vector abs. value= 0.204E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754747076290E+04 0.20420E+00 -0.21359E+02 4544 0.105E+01 0.323E+00
DAV: 2 -0.754778127322E+04 -0.31051E+00 -0.41258E+00 4880 0.130E+00 0.207E+00
DAV: 3 -0.754775297414E+04 0.28299E-01 -0.12176E-01 5376 0.284E-01 0.118E+00
DAV: 4 -0.754775402388E+04 -0.10497E-02 -0.11836E-01 5240 0.255E-01 0.532E-01
DAV: 5 -0.754774972934E+04 0.42945E-02 -0.63887E-02 5008 0.166E-01 0.241E-01
DAV: 6 -0.754774927460E+04 0.45475E-03 -0.76609E-03 5104 0.677E-02 0.127E-01
DAV: 7 -0.754774919872E+04 0.75878E-04 -0.25064E-03 5448 0.378E-02 0.814E-02
DAV: 8 -0.754774910591E+04 0.92809E-04 -0.71554E-04 5200 0.205E-02 0.465E-02
DAV: 9 -0.754774905899E+04 0.46924E-04 -0.17714E-04 5400 0.147E-02 0.183E-02
DAV: 10 -0.754774903920E+04 0.19786E-04 -0.79186E-05 5528 0.112E-02 0.122E-02
DAV: 11 -0.754774902675E+04 0.12452E-04 -0.40299E-05 4928 0.741E-03 0.101E-02
DAV: 12 -0.754774901067E+04 0.16076E-04 -0.44492E-06 3272 0.610E-03 0.864E-03
DAV: 13 -0.754774898419E+04 0.26485E-04 -0.52925E-06 3872 0.927E-03 0.866E-03
DAV: 14 -0.754774901651E+04 -0.32324E-04 -0.12210E-05 3696 0.109E-02 0.851E-03
DAV: 15 -0.754774904527E+04 -0.28759E-04 -0.13492E-05 4232 0.125E-02 0.744E-03
DAV: 16 -0.754774915818E+04 -0.11291E-03 -0.27406E-04 7176 0.559E-02 0.122E-02
DAV: 17 -0.754774920765E+04 -0.49469E-04 -0.52236E-04 5056 0.109E-02 0.303E-02
DAV: 18 -0.754774919653E+04 0.11117E-04 -0.31423E-06 3512 0.505E-03 0.332E-02
DAV: 19 -0.754774915866E+04 0.37868E-04 -0.96189E-06 4048 0.162E-02 0.413E-02
DAV: 20 -0.754774914726E+04 0.11404E-04 -0.58995E-05 5232 0.152E-02 0.552E-02
DAV: 21 -0.754774916442E+04 -0.17156E-04 -0.43414E-05 4664 0.445E-03 0.539E-02
DAV: 22 -0.754774916522E+04 -0.80149E-06 -0.22485E-06 2696 0.968E-04
342 F= -.75477492E+04 E0= -.75477903E+04 d E =-.741977E-01
trial-energy change: -0.074198 1 .order -0.074416 -0.134702 -0.014131
step: 0.4070(harm= 0.4070) dis= 0.04008 next Energy= -7547.750212 (dE=-0.752E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754774625532E+04 0.29091E-02 -0.29354E+00 4544 0.123E+00 0.380E-01
DAV: 2 -0.754775029736E+04 -0.40420E-02 -0.56029E-02 4920 0.154E-01 0.244E-01
DAV: 3 -0.754774988387E+04 0.41349E-03 -0.18374E-03 5416 0.386E-02 0.136E-01
DAV: 4 -0.754774985673E+04 0.27145E-04 -0.19929E-03 5384 0.352E-02 0.621E-02
DAV: 5 -0.754774977865E+04 0.78072E-04 -0.11742E-03 5328 0.230E-02 0.296E-02
DAV: 6 -0.754774975056E+04 0.28093E-04 -0.14812E-04 5312 0.126E-02 0.188E-02
DAV: 7 -0.754774971766E+04 0.32904E-04 -0.28438E-05 4720 0.984E-03 0.134E-02
DAV: 8 -0.754774967254E+04 0.45116E-04 -0.10548E-05 4016 0.123E-02 0.126E-02
DAV: 9 -0.754774966312E+04 0.94262E-05 -0.66885E-05 4976 0.633E-03 0.128E-02
DAV: 10 -0.754774965017E+04 0.12941E-04 -0.16965E-06 2888 0.344E-03 0.123E-02
DAV: 11 -0.754774969741E+04 -0.47240E-04 -0.82424E-06 3440 0.115E-02 0.151E-02
DAV: 12 -0.754774975987E+04 -0.62460E-04 -0.30585E-05 4680 0.183E-02 0.193E-02
DAV: 13 -0.754774996414E+04 -0.20427E-03 -0.47012E-04 7312 0.905E-02 0.367E-02
DAV: 14 -0.754775002283E+04 -0.58686E-04 -0.83037E-04 5088 0.190E-02 0.244E-02
DAV: 15 -0.754775004405E+04 -0.21225E-04 -0.79051E-05 5088 0.608E-03 0.264E-02
DAV: 16 -0.754775009198E+04 -0.47927E-04 -0.67865E-06 3912 0.111E-02 0.306E-02
DAV: 17 -0.754775009723E+04 -0.52516E-05 -0.34737E-05 4608 0.306E-03
343 F= -.75477501E+04 E0= -.75477918E+04 d E =-.751297E-01
curvature: -11.21 expect dE=-0.405E+01 dE for cont linesearch -0.380E-05
trial: gam= 0.96599 g(F)= 0.362E+00 g(S)= 0.000E+00 ort = 0.263E-02 (trialstep = 0.373E+00)
search vector abs. value= 0.194E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754754397420E+04 0.20612E+00 -0.21287E+02 4544 0.105E+01 0.322E+00
DAV: 2 -0.754785250032E+04 -0.30853E+00 -0.40959E+00 4896 0.130E+00 0.207E+00
DAV: 3 -0.754782404392E+04 0.28456E-01 -0.11108E-01 5352 0.277E-01 0.117E+00
DAV: 4 -0.754782250921E+04 0.15347E-02 -0.83848E-02 5120 0.232E-01 0.380E-01
DAV: 5 -0.754782140600E+04 0.11032E-02 -0.50650E-02 5128 0.135E-01 0.229E-01
DAV: 6 -0.754782071521E+04 0.69080E-03 -0.51824E-03 5064 0.627E-02 0.108E-01
DAV: 7 -0.754782068080E+04 0.34404E-04 -0.17217E-03 5296 0.301E-02 0.589E-02
DAV: 8 -0.754782064832E+04 0.32484E-04 -0.30785E-04 5424 0.144E-02 0.327E-02
DAV: 9 -0.754782063456E+04 0.13760E-04 -0.17202E-04 5216 0.106E-02 0.138E-02
DAV: 10 -0.754782063230E+04 0.22627E-05 -0.38963E-05 4592 0.539E-03
344 F= -.75478206E+04 E0= -.75478624E+04 d E =-.705351E-01
trial-energy change: -0.070535 1 .order -0.070962 -0.135748 -0.006177
step: 0.3910(harm= 0.3906) dis= 0.03710 next Energy= -7547.820783 (dE=-0.707E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754782012710E+04 0.50745E-03 -0.50475E-01 4544 0.512E-01 0.156E-01
DAV: 2 -0.754782083927E+04 -0.71216E-03 -0.96421E-03 4936 0.635E-02 0.100E-01
DAV: 3 -0.754782077192E+04 0.67346E-04 -0.25844E-04 5352 0.139E-02 0.560E-02
DAV: 4 -0.754782076734E+04 0.45815E-05 -0.17961E-04 5280 0.125E-02 0.208E-02
DAV: 5 -0.754782076212E+04 0.52175E-05 -0.92939E-05 4624 0.745E-03 0.121E-02
DAV: 6 -0.754782075941E+04 0.27095E-05 -0.14911E-05 3200 0.363E-03 0.605E-03
DAV: 7 -0.754782075780E+04 0.16147E-05 -0.57959E-06 3016 0.276E-03 0.362E-03
DAV: 8 -0.754782075666E+04 0.11393E-05 -0.28547E-06 2768 0.215E-03 0.294E-03
DAV: 9 -0.754782075526E+04 0.14005E-05 -0.12745E-06 2928 0.216E-03 0.217E-03
DAV: 10 -0.754782075389E+04 0.13682E-05 -0.12026E-06 2792 0.224E-03
345 F= -.75478208E+04 E0= -.75478621E+04 d E =-.706567E-01
curvature: -10.39 expect dE=-0.365E+01 dE for cont linesearch -0.325E-06
trial: gam= 0.97680 g(F)= 0.351E+00 g(S)= 0.000E+00 ort =-0.778E-03 (trialstep = 0.376E+00)
search vector abs. value= 0.188E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754762079915E+04 0.19996E+00 -0.20964E+02 4544 0.104E+01 0.320E+00
DAV: 2 -0.754792317420E+04 -0.30238E+00 -0.40257E+00 4896 0.129E+00 0.206E+00
DAV: 3 -0.754789539519E+04 0.27779E-01 -0.10842E-01 5360 0.274E-01 0.116E+00
DAV: 4 -0.754789405811E+04 0.13371E-02 -0.77199E-02 5184 0.232E-01 0.405E-01
DAV: 5 -0.754789287308E+04 0.11850E-02 -0.51258E-02 5088 0.138E-01 0.245E-01
DAV: 6 -0.754789204821E+04 0.82488E-03 -0.65260E-03 4936 0.635E-02 0.109E-01
DAV: 7 -0.754789203276E+04 0.15448E-04 -0.18646E-03 5392 0.317E-02 0.620E-02
DAV: 8 -0.754789200833E+04 0.24429E-04 -0.53718E-04 5480 0.161E-02 0.411E-02
DAV: 9 -0.754789198224E+04 0.26089E-04 -0.24332E-04 5232 0.119E-02 0.172E-02
DAV: 10 -0.754789197850E+04 0.37357E-05 -0.51198E-05 5120 0.693E-03
346 F= -.75478920E+04 E0= -.75479346E+04 d E =-.712246E-01
trial-energy change: -0.071225 1 .order -0.071249 -0.131960 -0.010539
step: 0.4092(harm= 0.4092) dis= 0.03789 next Energy= -7547.892461 (dE=-0.717E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754789041607E+04 0.15662E-02 -0.15800E+00 4544 0.906E-01 0.276E-01
DAV: 2 -0.754789263806E+04 -0.22220E-02 -0.30061E-02 4928 0.112E-01 0.178E-01
DAV: 3 -0.754789243379E+04 0.20428E-03 -0.80780E-04 5368 0.242E-02 0.990E-02
DAV: 4 -0.754789242475E+04 0.90418E-05 -0.60159E-04 5256 0.212E-02 0.355E-02
DAV: 5 -0.754789241354E+04 0.11202E-04 -0.35114E-04 5056 0.123E-02 0.212E-02
DAV: 6 -0.754789240702E+04 0.65236E-05 -0.39448E-05 3936 0.572E-03 0.101E-02
DAV: 7 -0.754789240562E+04 0.13961E-05 -0.16528E-05 3312 0.363E-03 0.566E-03
DAV: 8 -0.754789240494E+04 0.68161E-06 -0.65309E-06 2696 0.227E-03 0.410E-03
DAV: 9 -0.754789240402E+04 0.92448E-06 -0.21689E-06 2712 0.203E-03 0.202E-03
DAV: 10 -0.754789240343E+04 0.59119E-06 -0.13448E-06 2856 0.186E-03
347 F= -.75478924E+04 E0= -.75479354E+04 d E =-.716495E-01
curvature: -11.00 expect dE=-0.397E+01 dE for cont linesearch -0.113E-06
trial: gam= 1.01945 g(F)= 0.361E+00 g(S)= 0.000E+00 ort =-0.439E-03 (trialstep = 0.362E+00)
search vector abs. value= 0.199E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754770379499E+04 0.18861E+00 -0.20377E+02 4544 0.103E+01 0.315E+00
DAV: 2 -0.754799628794E+04 -0.29249E+00 -0.39032E+00 4904 0.127E+00 0.204E+00
DAV: 3 -0.754796936682E+04 0.26921E-01 -0.12409E-01 5384 0.281E-01 0.117E+00
DAV: 4 -0.754797173117E+04 -0.23644E-02 -0.12933E-01 5304 0.262E-01 0.588E-01
DAV: 5 -0.754796570204E+04 0.60291E-02 -0.62320E-02 5104 0.168E-01 0.226E-01
DAV: 6 -0.754796559059E+04 0.11145E-03 -0.84506E-03 5152 0.717E-02 0.144E-01
DAV: 7 -0.754796544115E+04 0.14944E-03 -0.34680E-03 5296 0.395E-02 0.809E-02
DAV: 8 -0.754796536552E+04 0.75630E-04 -0.75366E-04 5208 0.197E-02 0.442E-02
DAV: 9 -0.754796535178E+04 0.13739E-04 -0.16841E-04 5240 0.113E-02 0.217E-02
DAV: 10 -0.754796534643E+04 0.53550E-05 -0.67105E-05 4992 0.692E-03
348 F= -.75479653E+04 E0= -.75480072E+04 d E =-.729430E-01
trial-energy change: -0.072943 1 .order -0.072977 -0.130572 -0.015382
step: 0.4102(harm= 0.4102) dis= 0.03916 next Energy= -7547.966407 (dE=-0.740E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754796184008E+04 0.35117E-02 -0.36354E+00 4544 0.137E+00 0.418E-01
DAV: 2 -0.754796693253E+04 -0.50925E-02 -0.68649E-02 4896 0.169E-01 0.271E-01
DAV: 3 -0.754796647065E+04 0.46188E-03 -0.19567E-03 5368 0.378E-02 0.153E-01
DAV: 4 -0.754796652942E+04 -0.58778E-04 -0.23639E-03 5320 0.352E-02 0.818E-02
DAV: 5 -0.754796640891E+04 0.12052E-03 -0.13092E-03 5112 0.227E-02 0.290E-02
DAV: 6 -0.754796640839E+04 0.51293E-06 -0.11184E-04 5128 0.845E-03 0.161E-02
DAV: 7 -0.754796640583E+04 0.25652E-05 -0.29755E-05 3896 0.467E-03 0.946E-03
DAV: 8 -0.754796640445E+04 0.13750E-05 -0.10129E-05 2848 0.296E-03 0.609E-03
DAV: 9 -0.754796640295E+04 0.15031E-05 -0.39302E-06 2928 0.242E-03 0.259E-03
DAV: 10 -0.754796640208E+04 0.86572E-06 -0.19655E-06 2800 0.214E-03
349 F= -.75479664E+04 E0= -.75480078E+04 d E =-.739987E-01
curvature: -11.33 expect dE=-0.422E+01 dE for cont linesearch -0.555E-06
trial: gam= 1.02333 g(F)= 0.372E+00 g(S)= 0.000E+00 ort = 0.988E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.213E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754778171370E+04 0.18469E+00 -0.20167E+02 4544 0.102E+01 0.313E+00
DAV: 2 -0.754807079408E+04 -0.28908E+00 -0.38462E+00 4904 0.126E+00 0.202E+00
DAV: 3 -0.754804381003E+04 0.26984E-01 -0.11524E-01 5376 0.275E-01 0.115E+00
DAV: 4 -0.754804492042E+04 -0.11104E-02 -0.10737E-01 5280 0.248E-01 0.518E-01
DAV: 5 -0.754804069195E+04 0.42285E-02 -0.53765E-02 5096 0.154E-01 0.222E-01
DAV: 6 -0.754804038914E+04 0.30281E-03 -0.59648E-03 5136 0.648E-02 0.121E-01
DAV: 7 -0.754804033628E+04 0.52864E-04 -0.24126E-03 5320 0.345E-02 0.721E-02
DAV: 8 -0.754804028075E+04 0.55528E-04 -0.72207E-04 5280 0.182E-02 0.436E-02
DAV: 9 -0.754804025597E+04 0.24781E-04 -0.14488E-04 5280 0.113E-02 0.179E-02
DAV: 10 -0.754804025223E+04 0.37367E-05 -0.60909E-05 5128 0.709E-03
350 F= -.75480403E+04 E0= -.75480808E+04 d E =-.738501E-01
trial-energy change: -0.073850 1 .order -0.073802 -0.130041 -0.017563
step: 0.4030(harm= 0.4030) dis= 0.03870 next Energy= -7548.041575 (dE=-0.752E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754803540479E+04 0.48512E-02 -0.49195E+00 4544 0.160E+00 0.486E-01
DAV: 2 -0.754804231040E+04 -0.69056E-02 -0.92851E-02 4888 0.197E-01 0.315E-01
DAV: 3 -0.754804166763E+04 0.64276E-03 -0.25382E-03 5384 0.434E-02 0.176E-01
DAV: 4 -0.754804170140E+04 -0.33764E-04 -0.25907E-03 5312 0.391E-02 0.810E-02
DAV: 5 -0.754804159284E+04 0.10856E-03 -0.14334E-03 5080 0.242E-02 0.348E-02
DAV: 6 -0.754804158151E+04 0.11330E-04 -0.14352E-04 5280 0.103E-02 0.183E-02
DAV: 7 -0.754804157364E+04 0.78724E-05 -0.42032E-05 4840 0.656E-03 0.115E-02
DAV: 8 -0.754804156690E+04 0.67357E-05 -0.12663E-05 3200 0.495E-03 0.842E-03
DAV: 9 -0.754804155682E+04 0.10079E-04 -0.57535E-06 3448 0.566E-03 0.604E-03
DAV: 10 -0.754804155230E+04 0.45216E-05 -0.15051E-05 3656 0.400E-03
351 F= -.75480416E+04 E0= -.75480811E+04 d E =-.751502E-01
curvature: -11.48 expect dE=-0.419E+01 dE for cont linesearch -0.119E-07
trial: gam= 0.98589 g(F)= 0.365E+00 g(S)= 0.000E+00 ort =-0.148E-03 (trialstep = 0.359E+00)
search vector abs. value= 0.210E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754784001884E+04 0.20154E+00 -0.21176E+02 4544 0.105E+01 0.322E+00
DAV: 2 -0.754814468846E+04 -0.30467E+00 -0.40556E+00 4864 0.129E+00 0.207E+00
DAV: 3 -0.754811613300E+04 0.28555E-01 -0.10407E-01 5384 0.271E-01 0.116E+00
DAV: 4 -0.754811333027E+04 0.28027E-02 -0.63742E-02 5104 0.217E-01 0.292E-01
DAV: 5 -0.754811337198E+04 -0.41709E-04 -0.21757E-02 5248 0.105E-01 0.190E-01
DAV: 6 -0.754811305294E+04 0.31903E-03 -0.66281E-03 5176 0.567E-02 0.101E-01
DAV: 7 -0.754811297870E+04 0.74240E-04 -0.17730E-03 5136 0.265E-02 0.535E-02
DAV: 8 -0.754811295375E+04 0.24954E-04 -0.22563E-04 5304 0.132E-02 0.250E-02
DAV: 9 -0.754811295170E+04 0.20459E-05 -0.90295E-05 5192 0.848E-03 0.120E-02
DAV: 10 -0.754811295077E+04 0.93167E-06 -0.21979E-05 3312 0.387E-03
352 F= -.75481130E+04 E0= -.75481535E+04 d E =-.713985E-01
trial-energy change: -0.071398 1 .order -0.071418 -0.131258 -0.011579
step: 0.3942(harm= 0.3942) dis= 0.03782 next Energy= -7548.113531 (dE=-0.720E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754811098901E+04 0.19627E-02 -0.19829E+00 4544 0.102E+00 0.309E-01
DAV: 2 -0.754811377795E+04 -0.27889E-02 -0.37599E-02 4872 0.125E-01 0.200E-01
DAV: 3 -0.754811351732E+04 0.26062E-03 -0.98242E-04 5392 0.264E-02 0.110E-01
DAV: 4 -0.754811349725E+04 0.20070E-04 -0.60797E-04 5200 0.215E-02 0.297E-02
DAV: 5 -0.754811349620E+04 0.10512E-05 -0.21666E-04 5216 0.107E-02 0.204E-02
DAV: 6 -0.754811349045E+04 0.57522E-05 -0.55396E-05 3720 0.589E-03 0.107E-02
DAV: 7 -0.754811348888E+04 0.15661E-05 -0.15784E-05 3088 0.347E-03 0.583E-03
DAV: 8 -0.754811348779E+04 0.10921E-05 -0.41148E-06 2824 0.245E-03 0.401E-03
DAV: 9 -0.754811348649E+04 0.12975E-05 -0.21311E-06 2928 0.239E-03 0.245E-03
DAV: 10 -0.754811348554E+04 0.95586E-06 -0.21450E-06 2744 0.204E-03
353 F= -.75481135E+04 E0= -.75481545E+04 d E =-.719332E-01
curvature: -11.35 expect dE=-0.396E+01 dE for cont linesearch -0.168E-06
trial: gam= 0.94870 g(F)= 0.349E+00 g(S)= 0.000E+00 ort =-0.558E-03 (trialstep = 0.366E+00)
search vector abs. value= 0.193E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754792635853E+04 0.18713E+00 -0.20033E+02 4544 0.102E+01 0.313E+00
DAV: 2 -0.754821322496E+04 -0.28687E+00 -0.38354E+00 4896 0.126E+00 0.202E+00
DAV: 3 -0.754818623762E+04 0.26987E-01 -0.10126E-01 5376 0.267E-01 0.113E+00
DAV: 4 -0.754818406431E+04 0.21733E-02 -0.65601E-02 5144 0.215E-01 0.312E-01
DAV: 5 -0.754818392785E+04 0.13646E-03 -0.31347E-02 5152 0.114E-01 0.207E-01
DAV: 6 -0.754818337334E+04 0.55450E-03 -0.58814E-03 5056 0.589E-02 0.982E-02
DAV: 7 -0.754818334579E+04 0.27558E-04 -0.14399E-03 5320 0.263E-02 0.539E-02
DAV: 8 -0.754818332165E+04 0.24141E-04 -0.22759E-04 5384 0.131E-02 0.276E-02
DAV: 9 -0.754818331518E+04 0.64705E-05 -0.11127E-04 5136 0.907E-03 0.115E-02
DAV: 10 -0.754818331462E+04 0.55888E-06 -0.22167E-05 3752 0.410E-03
354 F= -.75481833E+04 E0= -.75482246E+04 d E =-.698291E-01
trial-energy change: -0.069829 1 .order -0.070064 -0.127766 -0.012362
step: 0.4062(harm= 0.4056) dis= 0.03799 next Energy= -7548.183985 (dE=-0.705E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754818099239E+04 0.23228E-02 -0.23631E+00 4544 0.111E+00 0.338E-01
DAV: 2 -0.754818430224E+04 -0.33099E-02 -0.44772E-02 4904 0.136E-01 0.219E-01
DAV: 3 -0.754818399380E+04 0.30844E-03 -0.11916E-03 5376 0.292E-02 0.121E-01
DAV: 4 -0.754818397829E+04 0.15505E-04 -0.79163E-04 5176 0.239E-02 0.359E-02
DAV: 5 -0.754818397297E+04 0.53242E-05 -0.33428E-04 5144 0.131E-02 0.235E-02
DAV: 6 -0.754818396506E+04 0.79151E-05 -0.57729E-05 4096 0.662E-03 0.115E-02
DAV: 7 -0.754818396434E+04 0.71572E-06 -0.19169E-05 3296 0.355E-03 0.657E-03
DAV: 8 -0.754818396390E+04 0.43478E-06 -0.49209E-06 2632 0.205E-03 0.443E-03
DAV: 9 -0.754818396334E+04 0.56403E-06 -0.21081E-06 2608 0.169E-03 0.198E-03
DAV: 10 -0.754818396313E+04 0.21158E-06 -0.12505E-06 2680 0.123E-03
355 F= -.75481840E+04 E0= -.75482254E+04 d E =-.704776E-01
curvature: -11.21 expect dE=-0.389E+01 dE for cont linesearch -0.103E-06
trial: gam= 0.99262 g(F)= 0.348E+00 g(S)= 0.000E+00 ort =-0.421E-03 (trialstep = 0.373E+00)
search vector abs. value= 0.193E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754798566486E+04 0.19830E+00 -0.20768E+02 4544 0.104E+01 0.320E+00
DAV: 2 -0.754828265760E+04 -0.29699E+00 -0.39775E+00 4896 0.128E+00 0.206E+00
DAV: 3 -0.754825496501E+04 0.27693E-01 -0.12687E-01 5400 0.283E-01 0.117E+00
DAV: 4 -0.754825598993E+04 -0.10249E-02 -0.12261E-01 5248 0.256E-01 0.542E-01
DAV: 5 -0.754825150342E+04 0.44865E-02 -0.64411E-02 5072 0.163E-01 0.224E-01
DAV: 6 -0.754825117760E+04 0.32582E-03 -0.72004E-03 5032 0.648E-02 0.119E-01
DAV: 7 -0.754825109686E+04 0.80739E-04 -0.21437E-03 5344 0.335E-02 0.646E-02
DAV: 8 -0.754825106393E+04 0.32933E-04 -0.52257E-04 5280 0.156E-02 0.392E-02
DAV: 9 -0.754825105025E+04 0.13681E-04 -0.21556E-04 5376 0.113E-02 0.185E-02
DAV: 10 -0.754825104658E+04 0.36710E-05 -0.58675E-05 4904 0.639E-03
356 F= -.75482510E+04 E0= -.75482915E+04 d E =-.670834E-01
trial-energy change: -0.067083 1 .order -0.067112 -0.129506 -0.004717
step: 0.3872(harm= 0.3872) dis= 0.03425 next Energy= -7548.251164 (dE=-0.672E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754825076499E+04 0.28526E-03 -0.29696E-01 4560 0.393E-01 0.121E-01
DAV: 2 -0.754825117640E+04 -0.41142E-03 -0.56543E-03 4912 0.486E-02 0.779E-02
DAV: 3 -0.754825113679E+04 0.39617E-04 -0.16264E-04 5408 0.112E-02 0.440E-02
DAV: 4 -0.754825113741E+04 -0.62032E-06 -0.13710E-04 5264 0.106E-02 0.212E-02
DAV: 5 -0.754825112859E+04 0.88152E-05 -0.68460E-05 3864 0.680E-03 0.848E-03
DAV: 6 -0.754825112725E+04 0.13452E-05 -0.10498E-05 3224 0.317E-03 0.509E-03
DAV: 7 -0.754825112585E+04 0.13999E-05 -0.44701E-06 2832 0.249E-03 0.348E-03
DAV: 8 -0.754825112472E+04 0.11233E-05 -0.22008E-06 2768 0.197E-03 0.276E-03
DAV: 9 -0.754825112295E+04 0.17726E-05 -0.82010E-07 2976 0.237E-03 0.226E-03
DAV: 10 -0.754825112191E+04 0.10409E-05 -0.24542E-06 2880 0.189E-03
357 F= -.75482511E+04 E0= -.75482912E+04 d E =-.671588E-01
curvature: -10.78 expect dE=-0.347E+01 dE for cont linesearch -0.176E-07
trial: gam= 0.92103 g(F)= 0.322E+00 g(S)= 0.000E+00 ort = 0.177E-03 (trialstep = 0.376E+00)
search vector abs. value= 0.167E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754808205773E+04 0.16907E+00 -0.18261E+02 4544 0.974E+00 0.300E+00
DAV: 2 -0.754834283861E+04 -0.26078E+00 -0.34932E+00 4872 0.120E+00 0.193E+00
DAV: 3 -0.754831862490E+04 0.24214E-01 -0.10482E-01 5400 0.261E-01 0.109E+00
DAV: 4 -0.754831892611E+04 -0.30121E-03 -0.96303E-02 5200 0.232E-01 0.458E-01
DAV: 5 -0.754831596645E+04 0.29597E-02 -0.50387E-02 5048 0.143E-01 0.210E-01
DAV: 6 -0.754831560961E+04 0.35684E-03 -0.58336E-03 5168 0.582E-02 0.108E-01
DAV: 7 -0.754831554755E+04 0.62062E-04 -0.15226E-03 5328 0.304E-02 0.582E-02
DAV: 8 -0.754831552300E+04 0.24547E-04 -0.24736E-04 5256 0.142E-02 0.355E-02
DAV: 9 -0.754831550947E+04 0.13532E-04 -0.14456E-04 5352 0.105E-02 0.187E-02
DAV: 10 -0.754831550363E+04 0.58365E-05 -0.71078E-05 4568 0.644E-03
358 F= -.75483155E+04 E0= -.75483550E+04 d E =-.643817E-01
trial-energy change: -0.064382 1 .order -0.064340 -0.120968 -0.007711
step: 0.4015(harm= 0.4015) dis= 0.03216 next Energy= -7548.315724 (dE=-0.646E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754831470857E+04 0.80089E-03 -0.84702E-01 4560 0.663E-01 0.204E-01
DAV: 2 -0.754831588814E+04 -0.11796E-02 -0.16092E-02 4928 0.819E-02 0.131E-01
DAV: 3 -0.754831577616E+04 0.11198E-03 -0.44420E-04 5416 0.184E-02 0.732E-02
DAV: 4 -0.754831577367E+04 0.24920E-05 -0.35081E-04 5320 0.169E-02 0.307E-02
DAV: 5 -0.754831575634E+04 0.17333E-04 -0.17414E-04 5184 0.106E-02 0.145E-02
DAV: 6 -0.754831575129E+04 0.50479E-05 -0.26565E-05 3992 0.517E-03 0.847E-03
DAV: 7 -0.754831574612E+04 0.51719E-05 -0.94471E-06 3168 0.435E-03 0.585E-03
DAV: 8 -0.754831574207E+04 0.40485E-05 -0.70253E-06 3336 0.364E-03 0.516E-03
DAV: 9 -0.754831573676E+04 0.53134E-05 -0.24542E-06 3072 0.378E-03 0.462E-03
DAV: 10 -0.754831573656E+04 0.19488E-06 -0.67593E-06 2768 0.178E-03
359 F= -.75483157E+04 E0= -.75483545E+04 d E =-.646147E-01
curvature: -10.43 expect dE=-0.323E+01 dE for cont linesearch -0.397E-09
trial: gam= 0.96149 g(F)= 0.309E+00 g(S)= 0.000E+00 ort = 0.252E-04 (trialstep = 0.381E+00)
search vector abs. value= 0.158E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754815284220E+04 0.16289E+00 -0.17609E+02 4544 0.956E+00 0.294E+00
DAV: 2 -0.754840215404E+04 -0.24931E+00 -0.33412E+00 4904 0.118E+00 0.189E+00
DAV: 3 -0.754837850277E+04 0.23651E-01 -0.87159E-02 5368 0.250E-01 0.106E+00
DAV: 4 -0.754837674323E+04 0.17595E-02 -0.56490E-02 5136 0.196E-01 0.289E-01
DAV: 5 -0.754837669555E+04 0.47679E-04 -0.24435E-02 5248 0.101E-01 0.200E-01
DAV: 6 -0.754837614518E+04 0.55037E-03 -0.41693E-03 5144 0.544E-02 0.947E-02
DAV: 7 -0.754837611282E+04 0.32367E-04 -0.11267E-03 5240 0.242E-02 0.507E-02
DAV: 8 -0.754837609486E+04 0.17951E-04 -0.20293E-04 5296 0.130E-02 0.269E-02
DAV: 9 -0.754837608914E+04 0.57255E-05 -0.10444E-04 5184 0.853E-03 0.125E-02
DAV: 10 -0.754837608801E+04 0.11297E-05 -0.21460E-05 3368 0.391E-03
360 F= -.75483761E+04 E0= -.75484153E+04 d E =-.603514E-01
trial-energy change: -0.060351 1 .order -0.060488 -0.117860 -0.003116
step: 0.3914(harm= 0.3914) dis= 0.02971 next Energy= -7548.376267 (dE=-0.605E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754837596987E+04 0.11927E-03 -0.12988E-01 4560 0.260E-01 0.798E-02
DAV: 2 -0.754837614813E+04 -0.17826E-03 -0.24533E-03 4944 0.320E-02 0.512E-02
DAV: 3 -0.754837613049E+04 0.17641E-04 -0.66072E-05 5352 0.704E-03 0.283E-02
DAV: 4 -0.754837612843E+04 0.20628E-05 -0.42715E-05 4760 0.606E-03 0.838E-03
DAV: 5 -0.754837612785E+04 0.58423E-06 -0.17554E-05 2896 0.338E-03 0.596E-03
DAV: 6 -0.754837612702E+04 0.82870E-06 -0.52198E-06 2624 0.206E-03 0.311E-03
DAV: 7 -0.754837612630E+04 0.71956E-06 -0.13847E-06 2832 0.161E-03 0.207E-03
DAV: 8 -0.754837612556E+04 0.73659E-06 -0.81104E-07 2744 0.158E-03 0.179E-03
DAV: 9 -0.754837612492E+04 0.64366E-06 -0.89446E-07 2752 0.146E-03 0.165E-03
DAV: 10 -0.754837612452E+04 0.40093E-06 -0.74485E-07 2536 0.106E-03
361 F= -.75483761E+04 E0= -.75484150E+04 d E =-.603880E-01
curvature: -9.98 expect dE=-0.296E+01 dE for cont linesearch -0.442E-09
trial: gam= 0.95972 g(F)= 0.297E+00 g(S)= 0.000E+00 ort = 0.264E-04 (trialstep = 0.383E+00)
search vector abs. value= 0.148E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754822575549E+04 0.15037E+00 -0.16671E+02 4544 0.930E+00 0.286E+00
DAV: 2 -0.754846074757E+04 -0.23499E+00 -0.31471E+00 4928 0.114E+00 0.184E+00
DAV: 3 -0.754843842309E+04 0.22324E-01 -0.85569E-02 5368 0.246E-01 0.103E+00
DAV: 4 -0.754843765542E+04 0.76767E-03 -0.72326E-02 5184 0.203E-01 0.337E-01
DAV: 5 -0.754843662108E+04 0.10343E-02 -0.41296E-02 5152 0.116E-01 0.199E-01
DAV: 6 -0.754843610990E+04 0.51118E-03 -0.33938E-03 5080 0.548E-02 0.961E-02
DAV: 7 -0.754843608587E+04 0.24032E-04 -0.12793E-03 5368 0.273E-02 0.561E-02
DAV: 8 -0.754843606062E+04 0.25250E-04 -0.28793E-04 5296 0.144E-02 0.349E-02
DAV: 9 -0.754843604664E+04 0.13975E-04 -0.12528E-04 5168 0.981E-03 0.130E-02
DAV: 10 -0.754843604666E+04 -0.16647E-07 -0.35056E-05 4104 0.485E-03
362 F= -.75484360E+04 E0= -.75484747E+04 d E =-.599221E-01
trial-energy change: -0.059922 1 .order -0.059909 -0.113839 -0.005979
step: 0.4044(harm= 0.4044) dis= 0.02896 next Energy= -7548.436199 (dE=-0.601E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754843557436E+04 0.47228E-03 -0.51238E-01 4560 0.516E-01 0.158E-01
DAV: 2 -0.754843628077E+04 -0.70640E-03 -0.96210E-03 4944 0.633E-02 0.102E-01
DAV: 3 -0.754843621416E+04 0.66605E-04 -0.25871E-04 5392 0.138E-02 0.563E-02
DAV: 4 -0.754843621241E+04 0.17528E-05 -0.17396E-04 5248 0.116E-02 0.190E-02
DAV: 5 -0.754843620878E+04 0.36242E-05 -0.68578E-05 4128 0.660E-03 0.113E-02
DAV: 6 -0.754843620688E+04 0.19052E-05 -0.11719E-05 2856 0.322E-03 0.557E-03
DAV: 7 -0.754843620663E+04 0.24456E-06 -0.53512E-06 2560 0.197E-03 0.321E-03
DAV: 8 -0.754843620648E+04 0.15777E-06 -0.15728E-06 2512 0.114E-03 0.222E-03
DAV: 9 -0.754843620623E+04 0.24150E-06 -0.48742E-07 2536 0.976E-04 0.105E-03
DAV: 10 -0.754843620610E+04 0.13161E-06 -0.38993E-07 2728 0.833E-04
363 F= -.75484362E+04 E0= -.75484747E+04 d E =-.600816E-01
curvature: -10.09 expect dE=-0.296E+01 dE for cont linesearch -0.190E-07
trial: gam= 0.98638 g(F)= 0.293E+00 g(S)= 0.000E+00 ort =-0.167E-03 (trialstep = 0.387E+00)
search vector abs. value= 0.147E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754827956254E+04 0.15664E+00 -0.16923E+02 4544 0.938E+00 0.289E+00
DAV: 2 -0.754851925077E+04 -0.23969E+00 -0.32132E+00 4896 0.115E+00 0.185E+00
DAV: 3 -0.754849716464E+04 0.22086E-01 -0.96973E-02 5368 0.251E-01 0.104E+00
DAV: 4 -0.754849721583E+04 -0.51188E-04 -0.90136E-02 5224 0.217E-01 0.395E-01
DAV: 5 -0.754849492100E+04 0.22948E-02 -0.45954E-02 5080 0.131E-01 0.187E-01
DAV: 6 -0.754849461693E+04 0.30407E-03 -0.43222E-03 5160 0.537E-02 0.957E-02
DAV: 7 -0.754849457065E+04 0.46281E-04 -0.11576E-03 5344 0.261E-02 0.544E-02
DAV: 8 -0.754849454925E+04 0.21397E-04 -0.26402E-04 5464 0.145E-02 0.373E-02
DAV: 9 -0.754849452230E+04 0.26948E-04 -0.14394E-04 5224 0.108E-02 0.141E-02
DAV: 10 -0.754849451524E+04 0.70574E-05 -0.36745E-05 4656 0.661E-03
364 F= -.75484945E+04 E0= -.75485314E+04 d E =-.583091E-01
trial-energy change: -0.058309 1 .order -0.058356 -0.113450 -0.003261
step: 0.3988(harm= 0.3988) dis= 0.02758 next Energy= -7548.494610 (dE=-0.584E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754849436797E+04 0.15434E-03 -0.14817E-01 4560 0.277E-01 0.856E-02
DAV: 2 -0.754849456602E+04 -0.19805E-03 -0.28012E-03 5000 0.345E-02 0.549E-02
DAV: 3 -0.754849453977E+04 0.26246E-04 -0.78102E-05 5408 0.925E-03 0.308E-02
DAV: 4 -0.754849452725E+04 0.12522E-04 -0.51686E-05 5080 0.102E-02 0.127E-02
DAV: 5 -0.754849452101E+04 0.62373E-05 -0.40560E-05 4680 0.657E-03 0.777E-03
DAV: 6 -0.754849451583E+04 0.51804E-05 -0.96997E-06 3256 0.415E-03 0.556E-03
DAV: 7 -0.754849450910E+04 0.67298E-05 -0.27874E-06 3328 0.441E-03 0.452E-03
DAV: 8 -0.754849450185E+04 0.72551E-05 -0.45405E-06 3432 0.503E-03 0.425E-03
DAV: 9 -0.754849449418E+04 0.76648E-05 -0.59992E-06 3456 0.568E-03 0.402E-03
DAV: 10 -0.754849447649E+04 0.17692E-04 -0.37833E-06 3800 0.119E-02 0.405E-03
DAV: 11 -0.754849446636E+04 0.10128E-04 -0.43874E-05 5040 0.984E-03 0.375E-03
DAV: 12 -0.754849443932E+04 0.27040E-04 -0.70129E-06 4048 0.220E-02 0.412E-03
DAV: 13 -0.754849443425E+04 0.50758E-05 -0.14369E-04 5880 0.170E-02 0.379E-03
DAV: 14 -0.754849443547E+04 -0.12212E-05 -0.78149E-05 6040 0.159E-02
365 F= -.75484944E+04 E0= -.75485287E+04 d E =-.582294E-01
curvature: -10.02 expect dE=-0.290E+01 dE for cont linesearch -0.106E-05
trial: gam= 0.98651 g(F)= 0.289E+00 g(S)= 0.000E+00 ort =-0.125E-02 (trialstep = 0.390E+00)
search vector abs. value= 0.146E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754833867889E+04 0.15576E+00 -0.16859E+02 4544 0.936E+00 0.289E+00
DAV: 2 -0.754857601157E+04 -0.23733E+00 -0.31835E+00 4912 0.115E+00 0.186E+00
DAV: 3 -0.754855385416E+04 0.22157E-01 -0.85429E-02 5392 0.244E-01 0.103E+00
DAV: 4 -0.754855248440E+04 0.13698E-02 -0.53534E-02 5168 0.193E-01 0.296E-01
DAV: 5 -0.754855208471E+04 0.39969E-03 -0.22767E-02 5168 0.103E-01 0.186E-01
DAV: 6 -0.754855170220E+04 0.38251E-03 -0.56699E-03 5096 0.506E-02 0.875E-02
DAV: 7 -0.754855167665E+04 0.25550E-04 -0.93214E-04 5408 0.227E-02 0.498E-02
DAV: 8 -0.754855166418E+04 0.12471E-04 -0.21881E-04 5336 0.133E-02 0.318E-02
DAV: 9 -0.754855164652E+04 0.17666E-04 -0.90961E-05 5080 0.912E-03 0.108E-02
DAV: 10 -0.754855164605E+04 0.46499E-06 -0.25273E-05 4216 0.449E-03
366 F= -.75485516E+04 E0= -.75485874E+04 d E =-.572106E-01
trial-energy change: -0.057211 1 .order -0.057404 -0.112297 -0.002512
step: 0.3987(harm= 0.3986) dis= 0.02649 next Energy= -7548.551675 (dE=-0.572E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754855156121E+04 0.85308E-04 -0.90110E-02 4576 0.216E-01 0.667E-02
DAV: 2 -0.754855168288E+04 -0.12168E-03 -0.16902E-03 4984 0.266E-02 0.427E-02
DAV: 3 -0.754855167019E+04 0.12697E-04 -0.46227E-05 4904 0.613E-03 0.235E-02
DAV: 4 -0.754855166744E+04 0.27448E-05 -0.26520E-05 3840 0.582E-03 0.706E-03
DAV: 5 -0.754855166694E+04 0.50521E-06 -0.15238E-05 2944 0.333E-03 0.484E-03
DAV: 6 -0.754855166608E+04 0.85472E-06 -0.34861E-06 2672 0.202E-03 0.280E-03
DAV: 7 -0.754855166518E+04 0.90012E-06 -0.12302E-06 2880 0.186E-03 0.190E-03
DAV: 8 -0.754855166450E+04 0.68481E-06 -0.11557E-06 2672 0.170E-03 0.166E-03
DAV: 9 -0.754855166373E+04 0.76392E-06 -0.51259E-07 2888 0.179E-03 0.132E-03
DAV: 10 -0.754855166220E+04 0.15337E-05 -0.58848E-07 3088 0.330E-03
367 F= -.75485517E+04 E0= -.75485879E+04 d E =-.572267E-01
curvature: -10.10 expect dE=-0.290E+01 dE for cont linesearch -0.146E-06
trial: gam= 0.98224 g(F)= 0.287E+00 g(S)= 0.000E+00 ort =-0.460E-03 (trialstep = 0.391E+00)
search vector abs. value= 0.144E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754839774257E+04 0.15392E+00 -0.16703E+02 4544 0.932E+00 0.287E+00
DAV: 2 -0.754863348881E+04 -0.23575E+00 -0.31537E+00 4896 0.114E+00 0.185E+00
DAV: 3 -0.754861121248E+04 0.22276E-01 -0.81449E-02 5368 0.242E-01 0.103E+00
DAV: 4 -0.754860922599E+04 0.19865E-02 -0.45877E-02 5144 0.187E-01 0.252E-01
DAV: 5 -0.754860929033E+04 -0.64338E-04 -0.12092E-02 5312 0.896E-02 0.167E-01
DAV: 6 -0.754860906942E+04 0.22091E-03 -0.47992E-03 5160 0.477E-02 0.945E-02
DAV: 7 -0.754860897017E+04 0.99249E-04 -0.73578E-04 5176 0.227E-02 0.469E-02
DAV: 8 -0.754860894542E+04 0.24749E-04 -0.18386E-04 5352 0.125E-02 0.196E-02
DAV: 9 -0.754860894027E+04 0.51547E-05 -0.65630E-05 5328 0.820E-03 0.103E-02
DAV: 10 -0.754860893609E+04 0.41790E-05 -0.15524E-05 3384 0.453E-03
368 F= -.75486089E+04 E0= -.75486469E+04 d E =-.572739E-01
trial-energy change: -0.057274 1 .order -0.057346 -0.112272 -0.002420
step: 0.4001(harm= 0.4001) dis= 0.02652 next Energy= -7548.609035 (dE=-0.574E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754860885460E+04 0.85668E-04 -0.81066E-02 4576 0.205E-01 0.631E-02
DAV: 2 -0.754860896226E+04 -0.10766E-03 -0.15267E-03 5056 0.255E-02 0.408E-02
DAV: 3 -0.754860894675E+04 0.15509E-04 -0.41611E-05 4720 0.684E-03 0.227E-02
DAV: 4 -0.754860893678E+04 0.99708E-05 -0.23258E-05 4008 0.812E-03 0.755E-03
DAV: 5 -0.754860893469E+04 0.20825E-05 -0.28714E-05 4224 0.479E-03 0.651E-03
DAV: 6 -0.754860893172E+04 0.29715E-05 -0.53233E-06 2824 0.294E-03 0.450E-03
DAV: 7 -0.754860892736E+04 0.43669E-05 -0.13907E-06 3176 0.341E-03 0.376E-03
DAV: 8 -0.754860892275E+04 0.46084E-05 -0.27603E-06 3272 0.375E-03 0.355E-03
DAV: 9 -0.754860891899E+04 0.37612E-05 -0.52928E-06 3232 0.364E-03 0.356E-03
DAV: 10 -0.754860891255E+04 0.64337E-05 -0.12412E-06 3288 0.511E-03
369 F= -.75486089E+04 E0= -.75486478E+04 d E =-.572504E-01
curvature: -10.03 expect dE=-0.289E+01 dE for cont linesearch -0.378E-07
trial: gam= 1.00143 g(F)= 0.288E+00 g(S)= 0.000E+00 ort =-0.233E-03 (trialstep = 0.384E+00)
search vector abs. value= 0.147E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754845698204E+04 0.15194E+00 -0.16570E+02 4544 0.928E+00 0.286E+00
DAV: 2 -0.754869085330E+04 -0.23387E+00 -0.31322E+00 4888 0.114E+00 0.183E+00
DAV: 3 -0.754866954720E+04 0.21306E-01 -0.88122E-02 5384 0.245E-01 0.102E+00
DAV: 4 -0.754866932225E+04 0.22496E-03 -0.80042E-02 5152 0.207E-01 0.353E-01
DAV: 5 -0.754866768543E+04 0.16368E-02 -0.44731E-02 5072 0.122E-01 0.183E-01
DAV: 6 -0.754866734321E+04 0.34222E-03 -0.32067E-03 5104 0.518E-02 0.945E-02
DAV: 7 -0.754866730853E+04 0.34676E-04 -0.12214E-03 5328 0.267E-02 0.570E-02
DAV: 8 -0.754866727804E+04 0.30486E-04 -0.28773E-04 5264 0.141E-02 0.353E-02
DAV: 9 -0.754866726253E+04 0.15515E-04 -0.11735E-04 5216 0.960E-03 0.119E-02
DAV: 10 -0.754866726218E+04 0.35335E-06 -0.29569E-05 4168 0.484E-03
370 F= -.75486673E+04 E0= -.75487048E+04 d E =-.583496E-01
trial-energy change: -0.058350 1 .order -0.058356 -0.110783 -0.005930
step: 0.4061(harm= 0.4061) dis= 0.02757 next Energy= -7548.667437 (dE=-0.585E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754866675969E+04 0.50284E-03 -0.52998E-01 4560 0.525E-01 0.162E-01
DAV: 2 -0.754866749130E+04 -0.73161E-03 -0.99624E-03 4912 0.644E-02 0.103E-01
DAV: 3 -0.754866742407E+04 0.67226E-04 -0.26997E-04 5408 0.143E-02 0.568E-02
DAV: 4 -0.754866742193E+04 0.21422E-05 -0.16782E-04 5264 0.124E-02 0.199E-02
DAV: 5 -0.754866741620E+04 0.57289E-05 -0.65954E-05 4704 0.739E-03 0.111E-02
DAV: 6 -0.754866741375E+04 0.24428E-05 -0.12199E-05 3208 0.361E-03 0.597E-03
DAV: 7 -0.754866741236E+04 0.13948E-05 -0.56146E-06 2920 0.266E-03 0.371E-03
DAV: 8 -0.754866741141E+04 0.94585E-06 -0.27636E-06 2776 0.197E-03 0.284E-03
DAV: 9 -0.754866740997E+04 0.14466E-05 -0.80250E-07 2904 0.223E-03 0.191E-03
DAV: 10 -0.754866740848E+04 0.14858E-05 -0.12362E-06 3096 0.252E-03
371 F= -.75486674E+04 E0= -.75487045E+04 d E =-.584959E-01
curvature: -10.36 expect dE=-0.292E+01 dE for cont linesearch -0.177E-06
trial: gam= 0.97463 g(F)= 0.282E+00 g(S)= 0.000E+00 ort =-0.501E-03 (trialstep = 0.389E+00)
search vector abs. value= 0.143E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754851360587E+04 0.15380E+00 -0.16383E+02 4544 0.923E+00 0.286E+00
DAV: 2 -0.754874398845E+04 -0.23038E+00 -0.31022E+00 4896 0.113E+00 0.183E+00
DAV: 3 -0.754872305341E+04 0.20935E-01 -0.98446E-02 5408 0.255E-01 0.103E+00
DAV: 4 -0.754872433248E+04 -0.12791E-02 -0.11836E-01 5192 0.226E-01 0.432E-01
DAV: 5 -0.754872055405E+04 0.37784E-02 -0.55800E-02 5048 0.140E-01 0.176E-01
DAV: 6 -0.754872044019E+04 0.11387E-03 -0.44239E-03 5320 0.540E-02 0.103E-01
DAV: 7 -0.754872036125E+04 0.78932E-04 -0.13414E-03 5328 0.284E-02 0.608E-02
DAV: 8 -0.754872032405E+04 0.37202E-04 -0.29988E-04 5288 0.145E-02 0.353E-02
DAV: 9 -0.754872030989E+04 0.14164E-04 -0.11311E-04 5304 0.101E-02 0.139E-02
DAV: 10 -0.754872030638E+04 0.35111E-05 -0.39585E-05 4496 0.589E-03
372 F= -.75487203E+04 E0= -.75487565E+04 d E =-.528979E-01
trial-energy change: -0.052898 1 .order -0.053178 -0.109447 0.003091
step: 0.3779(harm= 0.3781) dis= 0.02544 next Energy= -7548.720349 (dE=-0.529E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754872018673E+04 0.12316E-03 -0.12734E-01 4560 0.257E-01 0.787E-02
DAV: 2 -0.754872036291E+04 -0.17618E-03 -0.23769E-03 4976 0.315E-02 0.511E-02
DAV: 3 -0.754872034541E+04 0.17495E-04 -0.66531E-05 5352 0.755E-03 0.285E-02
DAV: 4 -0.754872034359E+04 0.18282E-05 -0.39177E-05 4384 0.748E-03 0.133E-02
DAV: 5 -0.754872033927E+04 0.43168E-05 -0.21981E-05 3400 0.473E-03 0.536E-03
DAV: 6 -0.754872033803E+04 0.12378E-05 -0.50768E-06 2896 0.260E-03 0.345E-03
DAV: 7 -0.754872033694E+04 0.10910E-05 -0.24059E-06 2816 0.209E-03 0.247E-03
DAV: 8 -0.754872033596E+04 0.98319E-06 -0.11258E-06 2824 0.182E-03 0.187E-03
DAV: 9 -0.754872033434E+04 0.16185E-05 -0.67047E-07 3048 0.278E-03 0.147E-03
DAV: 10 -0.754872033308E+04 0.12551E-05 -0.19531E-06 3048 0.269E-03
373 F= -.75487203E+04 E0= -.75487560E+04 d E =-.529246E-01
curvature: -9.57 expect dE=-0.257E+01 dE for cont linesearch -0.383E-09
trial: gam= 0.94719 g(F)= 0.269E+00 g(S)= 0.000E+00 ort =-0.239E-04 (trialstep = 0.387E+00)
search vector abs. value= 0.131E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754859050199E+04 0.12983E+00 -0.14772E+02 4544 0.876E+00 0.271E+00
DAV: 2 -0.754879741381E+04 -0.20691E+00 -0.27777E+00 4896 0.107E+00 0.174E+00
DAV: 3 -0.754877807941E+04 0.19334E-01 -0.72352E-02 5376 0.232E-01 0.971E-01
DAV: 4 -0.754877719285E+04 0.88656E-03 -0.57389E-02 5136 0.186E-01 0.288E-01
DAV: 5 -0.754877652691E+04 0.66594E-03 -0.26794E-02 5168 0.103E-01 0.176E-01
DAV: 6 -0.754877614431E+04 0.38261E-03 -0.28973E-03 5064 0.507E-02 0.852E-02
DAV: 7 -0.754877612387E+04 0.20439E-04 -0.90411E-04 5272 0.230E-02 0.491E-02
DAV: 8 -0.754877610845E+04 0.15421E-04 -0.19772E-04 5408 0.123E-02 0.314E-02
DAV: 9 -0.754877609426E+04 0.14184E-04 -0.96524E-05 5152 0.857E-03 0.107E-02
DAV: 10 -0.754877609396E+04 0.30061E-06 -0.19384E-05 3656 0.410E-03
374 F= -.75487761E+04 E0= -.75488133E+04 d E =-.557609E-01
trial-energy change: -0.055761 1 .order -0.055842 -0.103887 -0.007797
step: 0.4180(harm= 0.4180) dis= 0.02726 next Energy= -7548.776491 (dE=-0.562E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754877519575E+04 0.89851E-03 -0.97274E-01 4560 0.711E-01 0.219E-01
DAV: 2 -0.754877653398E+04 -0.13382E-02 -0.18194E-02 4896 0.870E-02 0.141E-01
DAV: 3 -0.754877641101E+04 0.12297E-03 -0.47531E-04 5400 0.190E-02 0.779E-02
DAV: 4 -0.754877640711E+04 0.39036E-05 -0.29309E-04 5208 0.158E-02 0.244E-02
DAV: 5 -0.754877640125E+04 0.58576E-05 -0.89642E-05 5072 0.882E-03 0.149E-02
DAV: 6 -0.754877639766E+04 0.35953E-05 -0.18319E-05 3416 0.443E-03 0.741E-03
DAV: 7 -0.754877639695E+04 0.70682E-06 -0.78687E-06 2896 0.257E-03 0.433E-03
DAV: 8 -0.754877639642E+04 0.52759E-06 -0.23511E-06 2624 0.167E-03 0.297E-03
DAV: 9 -0.754877639568E+04 0.74238E-06 -0.88731E-07 2840 0.171E-03 0.149E-03
DAV: 10 -0.754877639510E+04 0.57989E-06 -0.87204E-07 2728 0.167E-03
375 F= -.75487764E+04 E0= -.75488140E+04 d E =-.560620E-01
curvature: -10.15 expect dE=-0.288E+01 dE for cont linesearch -0.652E-07
trial: gam= 1.05213 g(F)= 0.284E+00 g(S)= 0.000E+00 ort =-0.290E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.147E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754865939282E+04 0.11700E+00 -0.13601E+02 4544 0.841E+00 0.260E+00
DAV: 2 -0.754885154775E+04 -0.19215E+00 -0.25701E+00 4856 0.103E+00 0.165E+00
DAV: 3 -0.754883438355E+04 0.17164E-01 -0.66380E-02 5368 0.216E-01 0.913E-01
DAV: 4 -0.754883308736E+04 0.12962E-02 -0.36109E-02 5128 0.165E-01 0.221E-01
DAV: 5 -0.754883307123E+04 0.16127E-04 -0.81194E-03 5272 0.763E-02 0.137E-01
DAV: 6 -0.754883297889E+04 0.92340E-04 -0.25223E-03 5248 0.402E-02 0.769E-02
DAV: 7 -0.754883291970E+04 0.59192E-04 -0.47430E-04 5144 0.181E-02 0.412E-02
DAV: 8 -0.754883290833E+04 0.11377E-04 -0.12569E-04 5304 0.103E-02 0.204E-02
DAV: 9 -0.754883290548E+04 0.28410E-05 -0.49491E-05 4480 0.658E-03 0.928E-03
DAV: 10 -0.754883290501E+04 0.47387E-06 -0.10291E-05 3032 0.280E-03
376 F= -.75488329E+04 E0= -.75488703E+04 d E =-.565099E-01
trial-energy change: -0.056510 1 .order -0.056375 -0.098575 -0.014175
step: 0.4065(harm= 0.4065) dis= 0.02811 next Energy= -7548.833960 (dE=-0.576E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754882921158E+04 0.36939E-02 -0.38372E+00 4544 0.141E+00 0.435E-01
DAV: 2 -0.754883457118E+04 -0.53596E-02 -0.72275E-02 4872 0.173E-01 0.277E-01
DAV: 3 -0.754883410725E+04 0.46393E-03 -0.18699E-03 5384 0.364E-02 0.152E-01
DAV: 4 -0.754883408113E+04 0.26119E-04 -0.10338E-03 5208 0.280E-02 0.368E-02
DAV: 5 -0.754883407905E+04 0.20822E-05 -0.23161E-04 5168 0.129E-02 0.231E-02
DAV: 6 -0.754883407593E+04 0.31193E-05 -0.70022E-05 4792 0.683E-03 0.127E-02
DAV: 7 -0.754883407431E+04 0.16204E-05 -0.13747E-05 2824 0.308E-03 0.688E-03
DAV: 8 -0.754883407388E+04 0.43501E-06 -0.37178E-06 2600 0.187E-03 0.316E-03
DAV: 9 -0.754883407380E+04 0.70519E-07 -0.15912E-06 2528 0.120E-03 0.157E-03
DAV: 10 -0.754883407375E+04 0.49971E-07 -0.45229E-07 2472 0.661E-04
377 F= -.75488341E+04 E0= -.75488713E+04 d E =-.576787E-01
curvature: -10.58 expect dE=-0.310E+01 dE for cont linesearch -0.244E-06
trial: gam= 1.03281 g(F)= 0.293E+00 g(S)= 0.000E+00 ort =-0.583E-03 (trialstep = 0.331E+00)
search vector abs. value= 0.160E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754871751741E+04 0.11656E+00 -0.13369E+02 4544 0.834E+00 0.258E+00
DAV: 2 -0.754890737020E+04 -0.18985E+00 -0.25296E+00 4904 0.102E+00 0.164E+00
DAV: 3 -0.754889062666E+04 0.16744E-01 -0.65753E-02 5360 0.216E-01 0.909E-01
DAV: 4 -0.754888947265E+04 0.11540E-02 -0.38267E-02 5104 0.166E-01 0.226E-01
DAV: 5 -0.754888944163E+04 0.31011E-04 -0.11973E-02 5288 0.826E-02 0.145E-01
DAV: 6 -0.754888923635E+04 0.20528E-03 -0.24680E-03 5184 0.436E-02 0.766E-02
DAV: 7 -0.754888919158E+04 0.44777E-04 -0.58946E-04 5208 0.201E-02 0.427E-02
DAV: 8 -0.754888917793E+04 0.13643E-04 -0.16081E-04 5296 0.116E-02 0.258E-02
DAV: 9 -0.754888916692E+04 0.11016E-04 -0.72744E-05 4976 0.794E-03 0.100E-02
DAV: 10 -0.754888916462E+04 0.22945E-05 -0.15904E-05 3480 0.432E-03
378 F= -.75488892E+04 E0= -.75489250E+04 d E =-.550909E-01
trial-energy change: -0.055091 1 .order -0.055229 -0.096938 -0.013519
step: 0.3848(harm= 0.3848) dis= 0.02695 next Energy= -7548.890398 (dE=-0.563E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754888579631E+04 0.33706E-02 -0.35119E+00 4544 0.135E+00 0.415E-01
DAV: 2 -0.754889070432E+04 -0.49080E-02 -0.66072E-02 4888 0.165E-01 0.265E-01
DAV: 3 -0.754889028231E+04 0.42201E-03 -0.17281E-03 5360 0.352E-02 0.146E-01
DAV: 4 -0.754889025868E+04 0.23634E-04 -0.96504E-04 5216 0.274E-02 0.366E-02
DAV: 5 -0.754889025611E+04 0.25721E-05 -0.24665E-04 5240 0.138E-02 0.239E-02
DAV: 6 -0.754889024981E+04 0.62948E-05 -0.65731E-05 4984 0.731E-03 0.127E-02
DAV: 7 -0.754889024763E+04 0.21817E-05 -0.14341E-05 3144 0.355E-03 0.703E-03
DAV: 8 -0.754889024650E+04 0.11346E-05 -0.48833E-06 2912 0.252E-03 0.427E-03
DAV: 9 -0.754889024567E+04 0.82346E-06 -0.26560E-06 2728 0.193E-03 0.191E-03
DAV: 10 -0.754889024516E+04 0.51453E-06 -0.10314E-06 2768 0.155E-03
379 F= -.75488902E+04 E0= -.75489256E+04 d E =-.561714E-01
curvature: -10.52 expect dE=-0.290E+01 dE for cont linesearch -0.475E-08
trial: gam= 0.93284 g(F)= 0.276E+00 g(S)= 0.000E+00 ort = 0.850E-04 (trialstep = 0.342E+00)
search vector abs. value= 0.142E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754878237744E+04 0.10787E+00 -0.12641E+02 4544 0.812E+00 0.250E+00
DAV: 2 -0.754896194450E+04 -0.17957E+00 -0.23863E+00 4904 0.991E-01 0.160E+00
DAV: 3 -0.754894595497E+04 0.15990E-01 -0.61483E-02 5384 0.214E-01 0.897E-01
DAV: 4 -0.754894599736E+04 -0.42393E-04 -0.58277E-02 5176 0.178E-01 0.309E-01
DAV: 5 -0.754894469174E+04 0.13056E-02 -0.31187E-02 5072 0.106E-01 0.166E-01
DAV: 6 -0.754894437458E+04 0.31715E-03 -0.24357E-03 5128 0.464E-02 0.817E-02
DAV: 7 -0.754894435407E+04 0.20514E-04 -0.82517E-04 5344 0.217E-02 0.463E-02
DAV: 8 -0.754894433907E+04 0.15001E-04 -0.18369E-04 5312 0.113E-02 0.274E-02
DAV: 9 -0.754894433065E+04 0.84175E-05 -0.79256E-05 4968 0.745E-03 0.949E-03
DAV: 10 -0.754894433099E+04 -0.33903E-06 -0.15859E-05 3336 0.329E-03
380 F= -.75489443E+04 E0= -.75489801E+04 d E =-.540858E-01
trial-energy change: -0.054086 1 .order -0.054046 -0.094405 -0.013687
step: 0.3998(harm= 0.3998) dis= 0.02635 next Energy= -7548.945451 (dE=-0.552E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754894085239E+04 0.34783E-02 -0.36349E+00 4544 0.138E+00 0.421E-01
DAV: 2 -0.754894594933E+04 -0.50969E-02 -0.68317E-02 4904 0.168E-01 0.271E-01
DAV: 3 -0.754894551258E+04 0.43674E-03 -0.17554E-03 5384 0.365E-02 0.151E-01
DAV: 4 -0.754894552833E+04 -0.15748E-04 -0.11235E-03 5224 0.306E-02 0.541E-02
DAV: 5 -0.754894548557E+04 0.42758E-04 -0.37598E-04 5064 0.182E-02 0.285E-02
DAV: 6 -0.754894547587E+04 0.96984E-05 -0.71756E-05 4920 0.794E-03 0.140E-02
DAV: 7 -0.754894547499E+04 0.87800E-06 -0.22754E-05 3544 0.374E-03 0.781E-03
DAV: 8 -0.754894547465E+04 0.34482E-06 -0.62712E-06 2568 0.209E-03 0.471E-03
DAV: 9 -0.754894547433E+04 0.31656E-06 -0.23390E-06 2528 0.134E-03 0.169E-03
DAV: 10 -0.754894547433E+04 -0.11350E-08 -0.72576E-07 2464 0.734E-04
381 F= -.75489455E+04 E0= -.75489813E+04 d E =-.552292E-01
curvature: -10.28 expect dE=-0.276E+01 dE for cont linesearch -0.233E-06
trial: gam= 0.97713 g(F)= 0.269E+00 g(S)= 0.000E+00 ort =-0.567E-03 (trialstep = 0.353E+00)
search vector abs. value= 0.138E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754882710445E+04 0.11837E+00 -0.13266E+02 4544 0.832E+00 0.257E+00
DAV: 2 -0.754901639146E+04 -0.18929E+00 -0.25151E+00 4904 0.102E+00 0.163E+00
DAV: 3 -0.754900013948E+04 0.16252E-01 -0.65607E-02 5392 0.218E-01 0.910E-01
DAV: 4 -0.754900063716E+04 -0.49768E-03 -0.66463E-02 5200 0.186E-01 0.339E-01
DAV: 5 -0.754899877302E+04 0.18641E-02 -0.36972E-02 5064 0.112E-01 0.165E-01
DAV: 6 -0.754899851844E+04 0.25459E-03 -0.25733E-03 5176 0.460E-02 0.855E-02
DAV: 7 -0.754899848069E+04 0.37747E-04 -0.85803E-04 5312 0.229E-02 0.485E-02
DAV: 8 -0.754899846221E+04 0.18478E-04 -0.17179E-04 5296 0.114E-02 0.286E-02
DAV: 9 -0.754899845356E+04 0.86499E-05 -0.78658E-05 5016 0.784E-03 0.100E-02
DAV: 10 -0.754899845382E+04 -0.25833E-06 -0.20384E-05 3576 0.379E-03
382 F= -.75489985E+04 E0= -.75490349E+04 d E =-.529795E-01
trial-energy change: -0.052979 1 .order -0.052846 -0.094710 -0.010982
step: 0.3998(harm= 0.3998) dis= 0.02679 next Energy= -7548.999040 (dE=-0.536E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754899622538E+04 0.22282E-02 -0.22824E+00 4544 0.109E+00 0.335E-01
DAV: 2 -0.754899943722E+04 -0.32118E-02 -0.43102E-02 4896 0.134E-01 0.214E-01
DAV: 3 -0.754899917336E+04 0.26386E-03 -0.11240E-03 5400 0.289E-02 0.118E-01
DAV: 4 -0.754899919229E+04 -0.18931E-04 -0.65174E-04 5264 0.250E-02 0.470E-02
DAV: 5 -0.754899915455E+04 0.37743E-04 -0.24395E-04 5096 0.152E-02 0.220E-02
DAV: 6 -0.754899914957E+04 0.49713E-05 -0.44004E-05 4552 0.613E-03 0.113E-02
DAV: 7 -0.754899914869E+04 0.88316E-06 -0.14920E-05 3152 0.320E-03 0.616E-03
DAV: 8 -0.754899914842E+04 0.26816E-06 -0.37402E-06 2568 0.175E-03 0.381E-03
DAV: 9 -0.754899914812E+04 0.30591E-06 -0.13742E-06 2536 0.131E-03 0.149E-03
DAV: 10 -0.754899914805E+04 0.68219E-07 -0.68099E-07 2512 0.910E-04
383 F= -.75489991E+04 E0= -.75490358E+04 d E =-.536737E-01
curvature: -10.32 expect dE=-0.286E+01 dE for cont linesearch -0.464E-06
trial: gam= 1.02958 g(F)= 0.277E+00 g(S)= 0.000E+00 ort =-0.789E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.149E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754888596991E+04 0.11318E+00 -0.12914E+02 4544 0.821E+00 0.252E+00
DAV: 2 -0.754906975270E+04 -0.18378E+00 -0.24387E+00 4896 0.100E+00 0.161E+00
DAV: 3 -0.754905391068E+04 0.15842E-01 -0.62807E-02 5368 0.211E-01 0.891E-01
DAV: 4 -0.754905301888E+04 0.89179E-03 -0.38338E-02 5088 0.163E-01 0.233E-01
DAV: 5 -0.754905288287E+04 0.13601E-03 -0.14559E-02 5272 0.860E-02 0.153E-01
DAV: 6 -0.754905258649E+04 0.29638E-03 -0.21204E-03 5136 0.435E-02 0.756E-02
DAV: 7 -0.754905255955E+04 0.26936E-04 -0.61736E-04 5192 0.198E-02 0.428E-02
DAV: 8 -0.754905254821E+04 0.11347E-04 -0.14529E-04 5384 0.107E-02 0.261E-02
DAV: 9 -0.754905253923E+04 0.89743E-05 -0.64086E-05 4760 0.723E-03 0.910E-03
DAV: 10 -0.754905253922E+04 0.74506E-08 -0.13593E-05 3248 0.330E-03
384 F= -.75490525E+04 E0= -.75490885E+04 d E =-.533912E-01
trial-energy change: -0.053391 1 .order -0.053561 -0.092658 -0.014464
step: 0.3990(harm= 0.3980) dis= 0.02855 next Energy= -7549.053897 (dE=-0.547E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754904804688E+04 0.44924E-02 -0.45601E+00 4544 0.154E+00 0.473E-01
DAV: 2 -0.754905444550E+04 -0.63986E-02 -0.85686E-02 4912 0.188E-01 0.302E-01
DAV: 3 -0.754905391537E+04 0.53013E-03 -0.22149E-03 5360 0.397E-02 0.166E-01
DAV: 4 -0.754905389738E+04 0.17984E-04 -0.12202E-03 5200 0.310E-02 0.446E-02
DAV: 5 -0.754905388986E+04 0.75242E-05 -0.34464E-04 5168 0.165E-02 0.294E-02
DAV: 6 -0.754905387810E+04 0.11757E-04 -0.76075E-05 4952 0.828E-03 0.144E-02
DAV: 7 -0.754905387674E+04 0.13651E-05 -0.21083E-05 3576 0.385E-03 0.801E-03
DAV: 8 -0.754905387620E+04 0.53569E-06 -0.58042E-06 2672 0.228E-03 0.494E-03
DAV: 9 -0.754905387567E+04 0.53228E-06 -0.24113E-06 2640 0.164E-03 0.184E-03
DAV: 10 -0.754905387553E+04 0.14182E-06 -0.96022E-07 2616 0.109E-03
385 F= -.75490539E+04 E0= -.75490896E+04 d E =-.547275E-01
curvature: -10.77 expect dE=-0.293E+01 dE for cont linesearch -0.139E-06
trial: gam= 0.98231 g(F)= 0.272E+00 g(S)= 0.000E+00 ort =-0.439E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.147E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754893329593E+04 0.12058E+00 -0.13629E+02 4544 0.843E+00 0.259E+00
DAV: 2 -0.754912710530E+04 -0.19381E+00 -0.25693E+00 4904 0.103E+00 0.166E+00
DAV: 3 -0.754910997388E+04 0.17131E-01 -0.65320E-02 5352 0.218E-01 0.929E-01
DAV: 4 -0.754910864695E+04 0.13269E-02 -0.38357E-02 5064 0.168E-01 0.225E-01
DAV: 5 -0.754910859445E+04 0.52496E-04 -0.95941E-03 5296 0.809E-02 0.138E-01
DAV: 6 -0.754910845333E+04 0.14112E-03 -0.26204E-03 5184 0.411E-02 0.726E-02
DAV: 7 -0.754910841962E+04 0.33712E-04 -0.50456E-04 5096 0.175E-02 0.398E-02
DAV: 8 -0.754910840583E+04 0.13793E-04 -0.11148E-04 5352 0.948E-03 0.156E-02
DAV: 9 -0.754910840572E+04 0.10786E-06 -0.33645E-05 3976 0.557E-03 0.876E-03
DAV: 10 -0.754910840458E+04 0.11378E-05 -0.81561E-06 2960 0.282E-03
386 F= -.75491084E+04 E0= -.75491437E+04 d E =-.545291E-01
trial-energy change: -0.054529 1 .order -0.054587 -0.094765 -0.014410
step: 0.4110(harm= 0.4110) dis= 0.03012 next Energy= -7549.109755 (dE=-0.559E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754910409494E+04 0.43108E-02 -0.43838E+00 4544 0.151E+00 0.462E-01
DAV: 2 -0.754911024466E+04 -0.61497E-02 -0.82277E-02 4896 0.184E-01 0.298E-01
DAV: 3 -0.754910972080E+04 0.52386E-03 -0.21002E-03 5368 0.393E-02 0.165E-01
DAV: 4 -0.754910969029E+04 0.30513E-04 -0.12569E-03 5184 0.304E-02 0.401E-02
DAV: 5 -0.754910968636E+04 0.39299E-05 -0.30789E-04 5192 0.146E-02 0.250E-02
DAV: 6 -0.754910968172E+04 0.46439E-05 -0.84741E-05 5040 0.745E-03 0.132E-02
DAV: 7 -0.754910968026E+04 0.14592E-05 -0.15373E-05 2984 0.325E-03 0.725E-03
DAV: 8 -0.754910967970E+04 0.56258E-06 -0.40716E-06 2672 0.205E-03 0.332E-03
DAV: 9 -0.754910967954E+04 0.15335E-06 -0.17976E-06 2576 0.135E-03 0.169E-03
DAV: 10 -0.754910967944E+04 0.98691E-07 -0.53778E-07 2512 0.766E-04
387 F= -.75491097E+04 E0= -.75491448E+04 d E =-.558039E-01
curvature: -11.10 expect dE=-0.310E+01 dE for cont linesearch -0.647E-07
trial: gam= 1.02426 g(F)= 0.279E+00 g(S)= 0.000E+00 ort =-0.293E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.157E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754898451786E+04 0.12516E+00 -0.13803E+02 4544 0.850E+00 0.261E+00
DAV: 2 -0.754918173505E+04 -0.19722E+00 -0.26100E+00 4920 0.104E+00 0.166E+00
DAV: 3 -0.754916482492E+04 0.16910E-01 -0.66485E-02 5384 0.219E-01 0.929E-01
DAV: 4 -0.754916423871E+04 0.58620E-03 -0.45790E-02 5136 0.176E-01 0.275E-01
DAV: 5 -0.754916365159E+04 0.58712E-03 -0.19094E-02 5184 0.986E-02 0.168E-01
DAV: 6 -0.754916327773E+04 0.37386E-03 -0.22796E-03 5024 0.471E-02 0.799E-02
DAV: 7 -0.754916325597E+04 0.21759E-04 -0.76362E-04 5328 0.205E-02 0.445E-02
DAV: 8 -0.754916324130E+04 0.14669E-04 -0.15533E-04 5320 0.104E-02 0.232E-02
DAV: 9 -0.754916323698E+04 0.43205E-05 -0.77983E-05 4912 0.703E-03 0.935E-03
DAV: 10 -0.754916323701E+04 -0.28871E-07 -0.13079E-05 3176 0.301E-03
388 F= -.75491632E+04 E0= -.75491989E+04 d E =-.535576E-01
trial-energy change: -0.053558 1 .order -0.053449 -0.094206 -0.012693
step: 0.3906(harm= 0.3906) dis= 0.03028 next Energy= -7549.164117 (dE=-0.544E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754915990406E+04 0.33329E-02 -0.33476E+00 4544 0.132E+00 0.404E-01
DAV: 2 -0.754916462444E+04 -0.47204E-02 -0.63060E-02 4896 0.161E-01 0.259E-01
DAV: 3 -0.754916423539E+04 0.38905E-03 -0.16130E-03 5368 0.342E-02 0.143E-01
DAV: 4 -0.754916423328E+04 0.21130E-05 -0.92964E-04 5192 0.278E-02 0.439E-02
DAV: 5 -0.754916421626E+04 0.17016E-04 -0.28223E-04 5072 0.156E-02 0.267E-02
DAV: 6 -0.754916420630E+04 0.99689E-05 -0.56454E-05 4664 0.741E-03 0.126E-02
DAV: 7 -0.754916420557E+04 0.72771E-06 -0.18193E-05 3304 0.332E-03 0.691E-03
DAV: 8 -0.754916420532E+04 0.25038E-06 -0.47162E-06 2560 0.180E-03 0.386E-03
DAV: 9 -0.754916420513E+04 0.18583E-06 -0.19275E-06 2536 0.121E-03 0.152E-03
DAV: 10 -0.754916420514E+04 -0.92841E-08 -0.56571E-07 2480 0.657E-04
389 F= -.75491642E+04 E0= -.75492000E+04 d E =-.545257E-01
curvature: -10.99 expect dE=-0.295E+01 dE for cont linesearch -0.249E-06
trial: gam= 0.96557 g(F)= 0.269E+00 g(S)= 0.000E+00 ort =-0.596E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.149E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754903709784E+04 0.12711E+00 -0.13944E+02 4544 0.854E+00 0.261E+00
DAV: 2 -0.754923641527E+04 -0.19932E+00 -0.26317E+00 4912 0.104E+00 0.167E+00
DAV: 3 -0.754921944854E+04 0.16967E-01 -0.67988E-02 5376 0.220E-01 0.932E-01
DAV: 4 -0.754921916241E+04 0.28613E-03 -0.50746E-02 5136 0.180E-01 0.298E-01
DAV: 5 -0.754921816160E+04 0.10008E-02 -0.23505E-02 5088 0.104E-01 0.168E-01
DAV: 6 -0.754921781048E+04 0.35112E-03 -0.23404E-03 5064 0.464E-02 0.807E-02
DAV: 7 -0.754921778611E+04 0.24376E-04 -0.77370E-04 5344 0.207E-02 0.445E-02
DAV: 8 -0.754921777066E+04 0.15446E-04 -0.12713E-04 5312 0.101E-02 0.218E-02
DAV: 9 -0.754921776789E+04 0.27720E-05 -0.62183E-05 4728 0.671E-03 0.960E-03
DAV: 10 -0.754921776746E+04 0.43411E-06 -0.13172E-05 3024 0.300E-03
390 F= -.75492178E+04 E0= -.75492538E+04 d E =-.535623E-01
trial-energy change: -0.053562 1 .order -0.053624 -0.093408 -0.013840
step: 0.4091(harm= 0.4091) dis= 0.03115 next Energy= -7549.219033 (dE=-0.548E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754921355732E+04 0.42106E-02 -0.42197E+00 4544 0.149E+00 0.452E-01
DAV: 2 -0.754921950941E+04 -0.59521E-02 -0.79271E-02 4904 0.181E-01 0.290E-01
DAV: 3 -0.754921902083E+04 0.48858E-03 -0.20432E-03 5392 0.384E-02 0.161E-01
DAV: 4 -0.754921902852E+04 -0.76988E-05 -0.11465E-03 5200 0.316E-02 0.536E-02
DAV: 5 -0.754921899312E+04 0.35402E-04 -0.37906E-04 5024 0.185E-02 0.297E-02
DAV: 6 -0.754921898158E+04 0.11540E-04 -0.72514E-05 4896 0.815E-03 0.142E-02
DAV: 7 -0.754921898056E+04 0.10214E-05 -0.22648E-05 3784 0.368E-03 0.770E-03
DAV: 8 -0.754921898017E+04 0.39217E-06 -0.45867E-06 2576 0.190E-03 0.395E-03
DAV: 9 -0.754921898002E+04 0.15137E-06 -0.20873E-06 2512 0.131E-03 0.170E-03
DAV: 10 -0.754921898001E+04 0.81782E-08 -0.67573E-07 2480 0.692E-04
391 F= -.75492190E+04 E0= -.75492551E+04 d E =-.547749E-01
curvature: -11.37 expect dE=-0.316E+01 dE for cont linesearch -0.490E-07
trial: gam= 1.03177 g(F)= 0.278E+00 g(S)= 0.000E+00 ort = 0.253E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.161E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754909748286E+04 0.12150E+00 -0.13699E+02 4544 0.846E+00 0.258E+00
DAV: 2 -0.754929231535E+04 -0.19483E+00 -0.25729E+00 4904 0.103E+00 0.167E+00
DAV: 3 -0.754927509786E+04 0.17217E-01 -0.64740E-02 5360 0.218E-01 0.932E-01
DAV: 4 -0.754927369720E+04 0.14007E-02 -0.37593E-02 5048 0.167E-01 0.221E-01
DAV: 5 -0.754927365493E+04 0.42274E-04 -0.86703E-03 5304 0.792E-02 0.134E-01
DAV: 6 -0.754927354208E+04 0.11285E-03 -0.22751E-03 5152 0.397E-02 0.722E-02
DAV: 7 -0.754927350520E+04 0.36877E-04 -0.48154E-04 5168 0.178E-02 0.406E-02
DAV: 8 -0.754927349575E+04 0.94578E-05 -0.11357E-04 5376 0.104E-02 0.224E-02
DAV: 9 -0.754927348884E+04 0.69028E-05 -0.42682E-05 4376 0.663E-03 0.864E-03
DAV: 10 -0.754927348828E+04 0.55836E-06 -0.95033E-06 3160 0.286E-03
392 F= -.75492735E+04 E0= -.75493090E+04 d E =-.545083E-01
trial-energy change: -0.054508 1 .order -0.054495 -0.092514 -0.016477
step: 0.4051(harm= 0.4051) dis= 0.03229 next Energy= -7549.275261 (dE=-0.563E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754926707371E+04 0.64151E-02 -0.64339E+00 4544 0.183E+00 0.556E-01
DAV: 2 -0.754927610986E+04 -0.90361E-02 -0.12025E-01 4896 0.223E-01 0.361E-01
DAV: 3 -0.754927533804E+04 0.77182E-03 -0.30353E-03 5368 0.474E-02 0.200E-01
DAV: 4 -0.754927528911E+04 0.48930E-04 -0.17793E-03 5160 0.363E-02 0.477E-02
DAV: 5 -0.754927528448E+04 0.46328E-05 -0.40592E-04 5232 0.174E-02 0.292E-02
DAV: 6 -0.754927527880E+04 0.56791E-05 -0.10919E-04 5080 0.865E-03 0.156E-02
DAV: 7 -0.754927527676E+04 0.20378E-05 -0.20610E-05 3232 0.385E-03 0.879E-03
DAV: 8 -0.754927527611E+04 0.65225E-06 -0.55743E-06 2768 0.247E-03 0.472E-03
DAV: 9 -0.754927527571E+04 0.40207E-06 -0.24664E-06 2600 0.165E-03 0.189E-03
DAV: 10 -0.754927527559E+04 0.12157E-06 -0.77934E-07 2536 0.905E-04
393 F= -.75492753E+04 E0= -.75493106E+04 d E =-.562956E-01
curvature: -11.76 expect dE=-0.319E+01 dE for cont linesearch -0.813E-08
trial: gam= 0.97984 g(F)= 0.271E+00 g(S)= 0.000E+00 ort = 0.106E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.158E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754913827261E+04 0.13700E+00 -0.14673E+02 4544 0.878E+00 0.268E+00
DAV: 2 -0.754934799731E+04 -0.20972E+00 -0.27694E+00 4912 0.107E+00 0.172E+00
DAV: 3 -0.754932987958E+04 0.18118E-01 -0.70537E-02 5360 0.225E-01 0.960E-01
DAV: 4 -0.754932839383E+04 0.14858E-02 -0.39315E-02 5048 0.171E-01 0.229E-01
DAV: 5 -0.754932837647E+04 0.17354E-04 -0.95371E-03 5256 0.811E-02 0.135E-01
DAV: 6 -0.754932825849E+04 0.11798E-03 -0.23378E-03 5168 0.403E-02 0.723E-02
DAV: 7 -0.754932822255E+04 0.35932E-04 -0.47598E-04 5128 0.174E-02 0.411E-02
DAV: 8 -0.754932821304E+04 0.95099E-05 -0.11060E-04 5312 0.103E-02 0.211E-02
DAV: 9 -0.754932820834E+04 0.47059E-05 -0.43536E-05 4424 0.636E-03 0.863E-03
DAV: 10 -0.754932820807E+04 0.26674E-06 -0.84246E-06 3048 0.258E-03
394 F= -.75493282E+04 E0= -.75493636E+04 d E =-.529325E-01
trial-energy change: -0.052932 1 .order -0.052786 -0.094270 -0.011302
step: 0.3947(harm= 0.3947) dis= 0.03165 next Energy= -7549.328832 (dE=-0.536E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754932547450E+04 0.27338E-02 -0.27233E+00 4544 0.119E+00 0.363E-01
DAV: 2 -0.754932931378E+04 -0.38393E-02 -0.51129E-02 4912 0.146E-01 0.234E-01
DAV: 3 -0.754932899263E+04 0.32115E-03 -0.13102E-03 5352 0.308E-02 0.129E-01
DAV: 4 -0.754932897308E+04 0.19554E-04 -0.73473E-04 5184 0.234E-02 0.309E-02
DAV: 5 -0.754932897175E+04 0.13328E-05 -0.17325E-04 5160 0.111E-02 0.185E-02
DAV: 6 -0.754932896940E+04 0.23458E-05 -0.43394E-05 4184 0.551E-03 0.986E-03
DAV: 7 -0.754932896867E+04 0.72797E-06 -0.87336E-06 2632 0.249E-03 0.561E-03
DAV: 8 -0.754932896848E+04 0.18830E-06 -0.24341E-06 2560 0.156E-03 0.300E-03
DAV: 9 -0.754932896837E+04 0.11158E-06 -0.10509E-06 2504 0.994E-04 0.119E-03
DAV: 10 -0.754932896835E+04 0.21217E-07 -0.29785E-07 2472 0.490E-04
395 F= -.75493290E+04 E0= -.75493643E+04 d E =-.536928E-01
curvature: -11.46 expect dE=-0.306E+01 dE for cont linesearch -0.150E-06
trial: gam= 0.98720 g(F)= 0.267E+00 g(S)= 0.000E+00 ort =-0.455E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.156E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754917975803E+04 0.14921E+00 -0.15489E+02 4544 0.901E+00 0.275E+00
DAV: 2 -0.754940288084E+04 -0.22312E+00 -0.29329E+00 4896 0.110E+00 0.176E+00
DAV: 3 -0.754938394231E+04 0.18939E-01 -0.74515E-02 5360 0.229E-01 0.983E-01
DAV: 4 -0.754938272027E+04 0.12220E-02 -0.41708E-02 5144 0.179E-01 0.261E-01
DAV: 5 -0.754938255537E+04 0.16490E-03 -0.12648E-02 5304 0.956E-02 0.169E-01
DAV: 6 -0.754938216948E+04 0.38589E-03 -0.22592E-03 5072 0.476E-02 0.811E-02
DAV: 7 -0.754938213743E+04 0.32051E-04 -0.68666E-04 5248 0.200E-02 0.447E-02
DAV: 8 -0.754938212031E+04 0.17121E-04 -0.12589E-04 5328 0.102E-02 0.187E-02
DAV: 9 -0.754938211981E+04 0.50309E-06 -0.48149E-05 4736 0.592E-03 0.848E-03
DAV: 10 -0.754938211920E+04 0.60466E-06 -0.78967E-06 2904 0.263E-03
396 F= -.75493821E+04 E0= -.75494179E+04 d E =-.531509E-01
trial-energy change: -0.053151 1 .order -0.053238 -0.095187 -0.011288
step: 0.4048(harm= 0.4048) dis= 0.03298 next Energy= -7549.382965 (dE=-0.540E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754937922914E+04 0.28907E-02 -0.28044E+00 4544 0.121E+00 0.368E-01
DAV: 2 -0.754938322197E+04 -0.39928E-02 -0.52880E-02 4912 0.148E-01 0.236E-01
DAV: 3 -0.754938289135E+04 0.33062E-03 -0.13395E-03 5376 0.310E-02 0.131E-01
DAV: 4 -0.754938287849E+04 0.12861E-04 -0.72286E-04 5216 0.244E-02 0.359E-02
DAV: 5 -0.754938287333E+04 0.51644E-05 -0.19716E-04 5088 0.132E-02 0.232E-02
DAV: 6 -0.754938286549E+04 0.78312E-05 -0.43098E-05 4320 0.652E-03 0.110E-02
DAV: 7 -0.754938286477E+04 0.72649E-06 -0.12543E-05 2944 0.284E-03 0.594E-03
DAV: 8 -0.754938286440E+04 0.37107E-06 -0.30394E-06 2560 0.160E-03 0.246E-03
DAV: 9 -0.754938286432E+04 0.75554E-07 -0.12667E-06 2528 0.105E-03 0.114E-03
DAV: 10 -0.754938286429E+04 0.30035E-07 -0.42482E-07 2488 0.599E-04
397 F= -.75493829E+04 E0= -.75494187E+04 d E =-.538959E-01
curvature: -11.85 expect dE=-0.318E+01 dE for cont linesearch -0.435E-07
trial: gam= 0.99861 g(F)= 0.268E+00 g(S)= 0.000E+00 ort =-0.240E-03 (trialstep = 0.361E+00)
search vector abs. value= 0.158E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754922826736E+04 0.15460E+00 -0.16096E+02 4544 0.919E+00 0.279E+00
DAV: 2 -0.754945975990E+04 -0.23149E+00 -0.30405E+00 4864 0.112E+00 0.180E+00
DAV: 3 -0.754943984243E+04 0.19917E-01 -0.76164E-02 5392 0.235E-01 0.101E+00
DAV: 4 -0.754943811609E+04 0.17263E-02 -0.43288E-02 5056 0.180E-01 0.239E-01
DAV: 5 -0.754943807526E+04 0.40829E-04 -0.85579E-03 5392 0.832E-02 0.139E-01
DAV: 6 -0.754943800184E+04 0.73416E-04 -0.21207E-03 5248 0.416E-02 0.808E-02
DAV: 7 -0.754943793034E+04 0.71503E-04 -0.47313E-04 5120 0.200E-02 0.446E-02
DAV: 8 -0.754943791170E+04 0.18637E-04 -0.14599E-04 5216 0.106E-02 0.177E-02
DAV: 9 -0.754943791204E+04 -0.34092E-06 -0.45721E-05 4560 0.584E-03 0.855E-03
DAV: 10 -0.754943791131E+04 0.73796E-06 -0.88609E-06 2976 0.271E-03
398 F= -.75494379E+04 E0= -.75494735E+04 d E =-.550470E-01
trial-energy change: -0.055047 1 .order -0.055106 -0.096748 -0.013464
step: 0.4196(harm= 0.4196) dis= 0.03469 next Energy= -7549.439058 (dE=-0.562E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754943356677E+04 0.43453E-02 -0.42073E+00 4544 0.149E+00 0.449E-01
DAV: 2 -0.754943953749E+04 -0.59707E-02 -0.79027E-02 4872 0.181E-01 0.291E-01
DAV: 3 -0.754943903645E+04 0.50104E-03 -0.19840E-03 5384 0.382E-02 0.162E-01
DAV: 4 -0.754943900246E+04 0.33990E-04 -0.11411E-03 5184 0.293E-02 0.386E-02
DAV: 5 -0.754943899946E+04 0.29952E-05 -0.22627E-04 5384 0.137E-02 0.229E-02
DAV: 6 -0.754943899694E+04 0.25231E-05 -0.57594E-05 4904 0.692E-03 0.133E-02
DAV: 7 -0.754943899479E+04 0.21465E-05 -0.11588E-05 2856 0.332E-03 0.731E-03
DAV: 8 -0.754943899416E+04 0.63330E-06 -0.42036E-06 2592 0.193E-03 0.284E-03
DAV: 9 -0.754943899411E+04 0.48720E-07 -0.16125E-06 2528 0.118E-03 0.141E-03
DAV: 10 -0.754943899406E+04 0.54861E-07 -0.47642E-07 2496 0.649E-04
399 F= -.75494390E+04 E0= -.75494744E+04 d E =-.561298E-01
curvature: -12.42 expect dE=-0.356E+01 dE for cont linesearch -0.444E-08
trial: gam= 1.07175 g(F)= 0.287E+00 g(S)= 0.000E+00 ort =-0.753E-04 (trialstep = 0.320E+00)
search vector abs. value= 0.185E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754929990633E+04 0.13909E+00 -0.14819E+02 4544 0.883E+00 0.268E+00
DAV: 2 -0.754951346194E+04 -0.21356E+00 -0.28053E+00 4896 0.108E+00 0.172E+00
DAV: 3 -0.754949534863E+04 0.18113E-01 -0.69830E-02 5368 0.225E-01 0.968E-01
DAV: 4 -0.754949381329E+04 0.15353E-02 -0.39390E-02 5104 0.173E-01 0.228E-01
DAV: 5 -0.754949376642E+04 0.46865E-04 -0.79050E-03 5320 0.790E-02 0.130E-01
DAV: 6 -0.754949371933E+04 0.47094E-04 -0.19568E-03 5264 0.386E-02 0.737E-02
DAV: 7 -0.754949366338E+04 0.55948E-04 -0.35234E-04 5152 0.183E-02 0.427E-02
DAV: 8 -0.754949364732E+04 0.16063E-04 -0.12732E-04 5280 0.107E-02 0.192E-02
DAV: 9 -0.754949364558E+04 0.17372E-05 -0.48456E-05 4592 0.608E-03 0.821E-03
DAV: 10 -0.754949364525E+04 0.32535E-06 -0.82751E-06 2960 0.250E-03
400 F= -.75494936E+04 E0= -.75495289E+04 d E =-.546512E-01
trial-energy change: -0.054651 1 .order -0.054582 -0.091716 -0.017448
step: 0.3947(harm= 0.3947) dis= 0.03501 next Energy= -7549.495626 (dE=-0.566E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754948502476E+04 0.86208E-02 -0.81804E+00 4544 0.207E+00 0.627E-01
DAV: 2 -0.754949670488E+04 -0.11680E-01 -0.15434E-01 4896 0.254E-01 0.404E-01
DAV: 3 -0.754949573586E+04 0.96903E-03 -0.38279E-03 5368 0.530E-02 0.225E-01
DAV: 4 -0.754949567001E+04 0.65849E-04 -0.21854E-03 5192 0.405E-02 0.528E-02
DAV: 5 -0.754949566514E+04 0.48688E-05 -0.43468E-04 5264 0.185E-02 0.301E-02
DAV: 6 -0.754949566245E+04 0.26907E-05 -0.10785E-04 5208 0.889E-03 0.169E-02
DAV: 7 -0.754949565952E+04 0.29314E-05 -0.17434E-05 3128 0.414E-03 0.998E-03
DAV: 8 -0.754949565852E+04 0.10031E-05 -0.67071E-06 2656 0.267E-03 0.446E-03
DAV: 9 -0.754949565839E+04 0.12395E-06 -0.33061E-06 2552 0.162E-03 0.193E-03
DAV: 10 -0.754949565836E+04 0.33760E-07 -0.78846E-07 2512 0.771E-04
401 F= -.75494957E+04 E0= -.75495308E+04 d E =-.566643E-01
curvature: -12.72 expect dE=-0.344E+01 dE for cont linesearch -0.429E-06
trial: gam= 0.94383 g(F)= 0.270E+00 g(S)= 0.000E+00 ort =-0.790E-03 (trialstep = 0.335E+00)
search vector abs. value= 0.167E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754935299085E+04 0.14267E+00 -0.14854E+02 4544 0.884E+00 0.267E+00
DAV: 2 -0.754956859928E+04 -0.21561E+00 -0.28198E+00 4888 0.108E+00 0.172E+00
DAV: 3 -0.754955058455E+04 0.18015E-01 -0.69784E-02 5352 0.224E-01 0.963E-01
DAV: 4 -0.754954909075E+04 0.14938E-02 -0.38616E-02 5112 0.173E-01 0.228E-01
DAV: 5 -0.754954910725E+04 -0.16495E-04 -0.87739E-03 5320 0.819E-02 0.141E-01
DAV: 6 -0.754954895490E+04 0.15235E-03 -0.20378E-03 5192 0.420E-02 0.785E-02
DAV: 7 -0.754954889813E+04 0.56775E-04 -0.51468E-04 5160 0.195E-02 0.430E-02
DAV: 8 -0.754954888442E+04 0.13703E-04 -0.12945E-04 5272 0.104E-02 0.208E-02
DAV: 9 -0.754954888176E+04 0.26606E-05 -0.44072E-05 4496 0.619E-03 0.831E-03
DAV: 10 -0.754954888169E+04 0.72032E-07 -0.88170E-06 2976 0.251E-03
402 F= -.75495489E+04 E0= -.75495845E+04 d E =-.532233E-01
trial-energy change: -0.053223 1 .order -0.053333 -0.090255 -0.016412
step: 0.4090(harm= 0.4090) dis= 0.03387 next Energy= -7549.550815 (dE=-0.552E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754954107717E+04 0.78046E-02 -0.73383E+00 4544 0.197E+00 0.591E-01
DAV: 2 -0.754955162021E+04 -0.10543E-01 -0.13877E-01 4896 0.240E-01 0.381E-01
DAV: 3 -0.754955076029E+04 0.85993E-03 -0.34355E-03 5360 0.499E-02 0.212E-01
DAV: 4 -0.754955070649E+04 0.53794E-04 -0.19097E-03 5184 0.386E-02 0.510E-02
DAV: 5 -0.754955070534E+04 0.11549E-05 -0.43359E-04 5240 0.185E-02 0.324E-02
DAV: 6 -0.754955069592E+04 0.94132E-05 -0.10409E-04 5064 0.954E-03 0.176E-02
DAV: 7 -0.754955069307E+04 0.28526E-05 -0.24313E-05 3608 0.433E-03 0.960E-03
DAV: 8 -0.754955069237E+04 0.69727E-06 -0.66367E-06 2688 0.241E-03 0.464E-03
DAV: 9 -0.754955069221E+04 0.15911E-06 -0.25364E-06 2536 0.151E-03 0.180E-03
DAV: 10 -0.754955069222E+04 -0.73051E-08 -0.73759E-07 2512 0.720E-04
403 F= -.75495507E+04 E0= -.75495864E+04 d E =-.550339E-01
curvature: -12.69 expect dE=-0.349E+01 dE for cont linesearch -0.567E-07
trial: gam= 1.01091 g(F)= 0.275E+00 g(S)= 0.000E+00 ort =-0.273E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.174E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754939627864E+04 0.15441E+00 -0.15668E+02 4544 0.909E+00 0.274E+00
DAV: 2 -0.754962451209E+04 -0.22823E+00 -0.29772E+00 4912 0.111E+00 0.177E+00
DAV: 3 -0.754960536422E+04 0.19148E-01 -0.73305E-02 5384 0.232E-01 0.997E-01
DAV: 4 -0.754960382235E+04 0.15419E-02 -0.42325E-02 5096 0.180E-01 0.243E-01
DAV: 5 -0.754960376980E+04 0.52548E-04 -0.92503E-03 5384 0.872E-02 0.151E-01
DAV: 6 -0.754960356829E+04 0.20152E-03 -0.21823E-03 5184 0.452E-02 0.823E-02
DAV: 7 -0.754960350782E+04 0.60467E-04 -0.56647E-04 5152 0.204E-02 0.448E-02
DAV: 8 -0.754960348894E+04 0.18882E-04 -0.15071E-04 5336 0.113E-02 0.202E-02
DAV: 9 -0.754960348496E+04 0.39753E-05 -0.58808E-05 5072 0.697E-03 0.916E-03
DAV: 10 -0.754960348289E+04 0.20758E-05 -0.11983E-05 3184 0.349E-03
404 F= -.75496035E+04 E0= -.75496384E+04 d E =-.527907E-01
trial-energy change: -0.052791 1 .order -0.052882 -0.092499 -0.013264
step: 0.3930(harm= 0.3930) dis= 0.03217 next Energy= -7549.604684 (dE=-0.540E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754959881991E+04 0.46651E-02 -0.43913E+00 4544 0.152E+00 0.456E-01
DAV: 2 -0.754960513840E+04 -0.63185E-02 -0.83051E-02 4904 0.186E-01 0.296E-01
DAV: 3 -0.754960462010E+04 0.51830E-03 -0.20486E-03 5384 0.391E-02 0.165E-01
DAV: 4 -0.754960458463E+04 0.35465E-04 -0.11873E-03 5200 0.305E-02 0.410E-02
DAV: 5 -0.754960458016E+04 0.44717E-05 -0.25699E-04 5376 0.151E-02 0.261E-02
DAV: 6 -0.754960457278E+04 0.73797E-05 -0.66769E-05 5048 0.792E-03 0.141E-02
DAV: 7 -0.754960457002E+04 0.27656E-05 -0.15309E-05 3152 0.371E-03 0.777E-03
DAV: 8 -0.754960456801E+04 0.20011E-05 -0.50407E-06 3152 0.286E-03 0.361E-03
DAV: 9 -0.754960456713E+04 0.88318E-06 -0.39434E-06 2752 0.211E-03 0.218E-03
DAV: 10 -0.754960456648E+04 0.65580E-06 -0.14208E-06 2816 0.153E-03
405 F= -.75496046E+04 E0= -.75496390E+04 d E =-.538743E-01
curvature: -12.43 expect dE=-0.328E+01 dE for cont linesearch -0.288E-07
trial: gam= 0.95750 g(F)= 0.264E+00 g(S)= 0.000E+00 ort =-0.201E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.162E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754944786854E+04 0.15670E+00 -0.15703E+02 4544 0.910E+00 0.274E+00
DAV: 2 -0.754967760481E+04 -0.22974E+00 -0.29961E+00 4920 0.112E+00 0.177E+00
DAV: 3 -0.754965877504E+04 0.18830E-01 -0.73666E-02 5392 0.232E-01 0.997E-01
DAV: 4 -0.754965715157E+04 0.16235E-02 -0.42057E-02 5056 0.179E-01 0.236E-01
DAV: 5 -0.754965711554E+04 0.36020E-04 -0.86646E-03 5320 0.822E-02 0.137E-01
DAV: 6 -0.754965704547E+04 0.70074E-04 -0.21964E-03 5240 0.408E-02 0.780E-02
DAV: 7 -0.754965698171E+04 0.63760E-04 -0.43253E-04 5064 0.197E-02 0.443E-02
DAV: 8 -0.754965696083E+04 0.20876E-04 -0.13413E-04 5320 0.108E-02 0.173E-02
DAV: 9 -0.754965696036E+04 0.47480E-06 -0.42700E-05 4824 0.593E-03 0.812E-03
DAV: 10 -0.754965695908E+04 0.12837E-05 -0.79222E-06 2976 0.281E-03
406 F= -.75496570E+04 E0= -.75496906E+04 d E =-.523926E-01
trial-energy change: -0.052393 1 .order -0.052357 -0.091667 -0.013048
step: 0.4056(harm= 0.4056) dis= 0.03082 next Energy= -7549.658006 (dE=-0.534E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754965229737E+04 0.46630E-02 -0.43257E+00 4544 0.151E+00 0.453E-01
DAV: 2 -0.754965855786E+04 -0.62605E-02 -0.82197E-02 4904 0.185E-01 0.293E-01
DAV: 3 -0.754965805853E+04 0.49933E-03 -0.20227E-03 5400 0.387E-02 0.164E-01
DAV: 4 -0.754965802412E+04 0.34413E-04 -0.11682E-03 5184 0.298E-02 0.389E-02
DAV: 5 -0.754965802107E+04 0.30499E-05 -0.23866E-04 5288 0.137E-02 0.224E-02
DAV: 6 -0.754965801917E+04 0.18978E-05 -0.60136E-05 4952 0.675E-03 0.128E-02
DAV: 7 -0.754965801711E+04 0.20599E-05 -0.11052E-05 2896 0.333E-03 0.748E-03
DAV: 8 -0.754965801601E+04 0.11033E-05 -0.37706E-06 2752 0.224E-03 0.294E-03
DAV: 9 -0.754965801572E+04 0.28929E-06 -0.20654E-06 2776 0.152E-03 0.161E-03
DAV: 10 -0.754965801555E+04 0.16869E-06 -0.82388E-07 2536 0.913E-04
407 F= -.75496580E+04 E0= -.75496913E+04 d E =-.534491E-01
curvature: -12.47 expect dE=-0.330E+01 dE for cont linesearch -0.255E-06
trial: gam= 1.00595 g(F)= 0.265E+00 g(S)= 0.000E+00 ort =-0.576E-03 (trialstep = 0.350E+00)
search vector abs. value= 0.167E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754948957983E+04 0.16844E+00 -0.16437E+02 4544 0.931E+00 0.280E+00
DAV: 2 -0.754973169401E+04 -0.24211E+00 -0.31467E+00 4896 0.114E+00 0.180E+00
DAV: 3 -0.754971221794E+04 0.19476E-01 -0.77236E-02 5368 0.236E-01 0.102E+00
DAV: 4 -0.754971050630E+04 0.17116E-02 -0.42575E-02 5096 0.182E-01 0.237E-01
DAV: 5 -0.754971050565E+04 0.64797E-06 -0.89458E-03 5336 0.835E-02 0.139E-01
DAV: 6 -0.754971042225E+04 0.83395E-04 -0.22760E-03 5176 0.420E-02 0.795E-02
DAV: 7 -0.754971035545E+04 0.66803E-04 -0.46977E-04 5096 0.200E-02 0.447E-02
DAV: 8 -0.754971033396E+04 0.21495E-04 -0.14600E-04 5328 0.109E-02 0.171E-02
DAV: 9 -0.754971033390E+04 0.52707E-07 -0.48281E-05 4752 0.592E-03 0.828E-03
DAV: 10 -0.754971033266E+04 0.12408E-05 -0.93236E-06 2936 0.290E-03
408 F= -.75497103E+04 E0= -.75497448E+04 d E =-.523171E-01
trial-energy change: -0.052317 1 .order -0.052355 -0.092372 -0.012339
step: 0.4035(harm= 0.4035) dis= 0.03000 next Energy= -7549.711322 (dE=-0.533E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754970605911E+04 0.42748E-02 -0.39077E+00 4544 0.144E+00 0.430E-01
DAV: 2 -0.754971175129E+04 -0.56922E-02 -0.74496E-02 4888 0.176E-01 0.277E-01
DAV: 3 -0.754971130416E+04 0.44713E-03 -0.18298E-03 5376 0.366E-02 0.155E-01
DAV: 4 -0.754971127283E+04 0.31324E-04 -0.10205E-03 5200 0.283E-02 0.366E-02
DAV: 5 -0.754971127146E+04 0.13710E-05 -0.21751E-04 5304 0.132E-02 0.218E-02
DAV: 6 -0.754971126890E+04 0.25653E-05 -0.54480E-05 4864 0.665E-03 0.124E-02
DAV: 7 -0.754971126681E+04 0.20911E-05 -0.11094E-05 2848 0.324E-03 0.709E-03
DAV: 8 -0.754971126568E+04 0.11320E-05 -0.38617E-06 2824 0.223E-03 0.292E-03
DAV: 9 -0.754971126530E+04 0.37890E-06 -0.22432E-06 2728 0.158E-03 0.166E-03
DAV: 10 -0.754971126505E+04 0.25023E-06 -0.92209E-07 2536 0.105E-03
409 F= -.75497113E+04 E0= -.75497462E+04 d E =-.532495E-01
curvature: -12.72 expect dE=-0.335E+01 dE for cont linesearch -0.316E-07
trial: gam= 0.98627 g(F)= 0.264E+00 g(S)= 0.000E+00 ort =-0.204E-03 (trialstep = 0.360E+00)
search vector abs. value= 0.165E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754953067975E+04 0.18059E+00 -0.17332E+02 4544 0.957E+00 0.287E+00
DAV: 2 -0.754978631307E+04 -0.25563E+00 -0.33178E+00 4904 0.118E+00 0.185E+00
DAV: 3 -0.754976552557E+04 0.20788E-01 -0.81051E-02 5368 0.243E-01 0.105E+00
DAV: 4 -0.754976362924E+04 0.18963E-02 -0.45938E-02 5056 0.187E-01 0.244E-01
DAV: 5 -0.754976358315E+04 0.46092E-04 -0.92468E-03 5344 0.844E-02 0.138E-01
DAV: 6 -0.754976354130E+04 0.41843E-04 -0.23223E-03 5256 0.405E-02 0.764E-02
DAV: 7 -0.754976348407E+04 0.57235E-04 -0.42654E-04 5112 0.193E-02 0.458E-02
DAV: 8 -0.754976345697E+04 0.27097E-04 -0.13863E-04 5304 0.118E-02 0.183E-02
DAV: 9 -0.754976345509E+04 0.18800E-05 -0.52518E-05 5128 0.643E-03 0.865E-03
DAV: 10 -0.754976345305E+04 0.20396E-05 -0.10501E-05 3200 0.325E-03
410 F= -.75497635E+04 E0= -.75497979E+04 d E =-.521880E-01
trial-energy change: -0.052188 1 .order -0.052354 -0.094887 -0.009821
step: 0.4025(harm= 0.4019) dis= 0.02904 next Energy= -7549.764027 (dE=-0.528E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754976084832E+04 0.26068E-02 -0.23723E+00 4544 0.112E+00 0.334E-01
DAV: 2 -0.754976430465E+04 -0.34563E-02 -0.45177E-02 4920 0.137E-01 0.216E-01
DAV: 3 -0.754976402849E+04 0.27617E-03 -0.11033E-03 5384 0.286E-02 0.122E-01
DAV: 4 -0.754976400614E+04 0.22348E-04 -0.63309E-04 5208 0.223E-02 0.286E-02
DAV: 5 -0.754976400398E+04 0.21601E-05 -0.13115E-04 5352 0.103E-02 0.167E-02
DAV: 6 -0.754976400242E+04 0.15548E-05 -0.33596E-05 4248 0.515E-03 0.941E-03
DAV: 7 -0.754976400107E+04 0.13576E-05 -0.66401E-06 2720 0.264E-03 0.565E-03
DAV: 8 -0.754976399992E+04 0.11418E-05 -0.21882E-06 2872 0.202E-03 0.247E-03
DAV: 9 -0.754976399938E+04 0.54573E-06 -0.15839E-06 2760 0.158E-03 0.148E-03
DAV: 10 -0.754976399910E+04 0.28257E-06 -0.98895E-07 2600 0.112E-03
411 F= -.75497640E+04 E0= -.75497982E+04 d E =-.527340E-01
curvature: -12.56 expect dE=-0.344E+01 dE for cont linesearch -0.296E-06
trial: gam= 1.04216 g(F)= 0.274E+00 g(S)= 0.000E+00 ort =-0.623E-03 (trialstep = 0.334E+00)
search vector abs. value= 0.182E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754959675117E+04 0.16725E+00 -0.16532E+02 4544 0.935E+00 0.280E+00
DAV: 2 -0.754984070927E+04 -0.24396E+00 -0.31668E+00 4904 0.115E+00 0.181E+00
DAV: 3 -0.754982090024E+04 0.19809E-01 -0.76451E-02 5368 0.238E-01 0.103E+00
DAV: 4 -0.754981915628E+04 0.17440E-02 -0.45593E-02 5088 0.186E-01 0.243E-01
DAV: 5 -0.754981907186E+04 0.84421E-04 -0.94656E-03 5336 0.854E-02 0.141E-01
DAV: 6 -0.754981899981E+04 0.72045E-04 -0.22774E-03 5240 0.420E-02 0.776E-02
DAV: 7 -0.754981894341E+04 0.56402E-04 -0.42675E-04 5120 0.193E-02 0.453E-02
DAV: 8 -0.754981892091E+04 0.22499E-04 -0.15553E-04 5312 0.116E-02 0.199E-02
DAV: 9 -0.754981891745E+04 0.34632E-05 -0.76876E-05 5104 0.707E-03 0.861E-03
DAV: 10 -0.754981891585E+04 0.15984E-05 -0.13671E-05 3176 0.343E-03
412 F= -.75498189E+04 E0= -.75498519E+04 d E =-.549168E-01
trial-energy change: -0.054917 1 .order -0.054901 -0.091475 -0.018327
step: 0.4182(harm= 0.4182) dis= 0.03182 next Energy= -7549.821196 (dE=-0.572E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754980729581E+04 0.11622E-01 -0.10379E+01 4544 0.234E+00 0.699E-01
DAV: 2 -0.754982246229E+04 -0.15166E-01 -0.19804E-01 4896 0.287E-01 0.452E-01
DAV: 3 -0.754982125745E+04 0.12048E-02 -0.47828E-03 5360 0.597E-02 0.255E-01
DAV: 4 -0.754982117332E+04 0.84127E-04 -0.28703E-03 5152 0.468E-02 0.608E-02
DAV: 5 -0.754982116476E+04 0.85625E-05 -0.58602E-04 5312 0.217E-02 0.358E-02
DAV: 6 -0.754982115901E+04 0.57490E-05 -0.14283E-04 5216 0.108E-02 0.200E-02
DAV: 7 -0.754982115458E+04 0.44237E-05 -0.26824E-05 3848 0.500E-03 0.115E-02
DAV: 8 -0.754982115253E+04 0.20524E-05 -0.10178E-05 3000 0.323E-03 0.497E-03
DAV: 9 -0.754982115208E+04 0.44896E-06 -0.57243E-06 2736 0.217E-03 0.224E-03
DAV: 10 -0.754982115186E+04 0.22250E-06 -0.16408E-06 2656 0.125E-03
413 F= -.75498212E+04 E0= -.75498537E+04 d E =-.571528E-01
curvature: -13.88 expect dE=-0.394E+01 dE for cont linesearch -0.437E-06
trial: gam= 1.03271 g(F)= 0.284E+00 g(S)= 0.000E+00 ort =-0.756E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.196E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754964614947E+04 0.17500E+00 -0.16945E+02 4544 0.947E+00 0.283E+00
DAV: 2 -0.754989750747E+04 -0.25136E+00 -0.32531E+00 4904 0.116E+00 0.182E+00
DAV: 3 -0.754987739934E+04 0.20108E-01 -0.78293E-02 5376 0.238E-01 0.103E+00
DAV: 4 -0.754987552999E+04 0.18694E-02 -0.44496E-02 5104 0.185E-01 0.237E-01
DAV: 5 -0.754987550695E+04 0.23040E-04 -0.91334E-03 5304 0.822E-02 0.134E-01
DAV: 6 -0.754987547784E+04 0.29113E-04 -0.23926E-03 5272 0.392E-02 0.732E-02
DAV: 7 -0.754987542873E+04 0.49111E-04 -0.46661E-04 5032 0.189E-02 0.448E-02
DAV: 8 -0.754987540496E+04 0.23763E-04 -0.13774E-04 5272 0.114E-02 0.165E-02
DAV: 9 -0.754987540711E+04 -0.21502E-05 -0.42032E-05 4824 0.525E-03 0.845E-03
DAV: 10 -0.754987540634E+04 0.76901E-06 -0.69388E-06 2880 0.235E-03
414 F= -.75498754E+04 E0= -.75499083E+04 d E =-.542545E-01
trial-energy change: -0.054254 1 .order -0.054351 -0.091847 -0.016854
step: 0.3975(harm= 0.3975) dis= 0.03206 next Energy= -7549.877397 (dE=-0.562E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754986575851E+04 0.96486E-02 -0.85602E+00 4544 0.213E+00 0.634E-01
DAV: 2 -0.754987832901E+04 -0.12570E-01 -0.16358E-01 4872 0.261E-01 0.409E-01
DAV: 3 -0.754987735223E+04 0.97678E-03 -0.39551E-03 5360 0.537E-02 0.230E-01
DAV: 4 -0.754987728085E+04 0.71375E-04 -0.22640E-03 5184 0.419E-02 0.533E-02
DAV: 5 -0.754987727673E+04 0.41248E-05 -0.46399E-04 5232 0.186E-02 0.302E-02
DAV: 6 -0.754987727529E+04 0.14401E-05 -0.12329E-04 5224 0.880E-03 0.163E-02
DAV: 7 -0.754987727271E+04 0.25752E-05 -0.21896E-05 3136 0.417E-03 0.102E-02
DAV: 8 -0.754987727138E+04 0.13307E-05 -0.72509E-06 2664 0.278E-03 0.375E-03
DAV: 9 -0.754987727148E+04 -0.95461E-07 -0.28438E-06 2552 0.144E-03 0.197E-03
DAV: 10 -0.754987727142E+04 0.52823E-07 -0.66960E-07 2512 0.700E-04
415 F= -.75498773E+04 E0= -.75499103E+04 d E =-.561196E-01
curvature: -13.80 expect dE=-0.385E+01 dE for cont linesearch -0.227E-07
trial: gam= 0.97541 g(F)= 0.279E+00 g(S)= 0.000E+00 ort =-0.180E-03 (trialstep = 0.339E+00)
search vector abs. value= 0.190E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754968801696E+04 0.18925E+00 -0.17873E+02 4544 0.972E+00 0.291E+00
DAV: 2 -0.754995281307E+04 -0.26480E+00 -0.34272E+00 4880 0.119E+00 0.187E+00
DAV: 3 -0.754993163736E+04 0.21176E-01 -0.83449E-02 5384 0.245E-01 0.106E+00
DAV: 4 -0.754992963191E+04 0.20054E-02 -0.46953E-02 5096 0.191E-01 0.246E-01
DAV: 5 -0.754992958724E+04 0.44668E-04 -0.94310E-03 5304 0.843E-02 0.138E-01
DAV: 6 -0.754992955639E+04 0.30856E-04 -0.24680E-03 5272 0.404E-02 0.745E-02
DAV: 7 -0.754992950570E+04 0.50683E-04 -0.44564E-04 5064 0.195E-02 0.461E-02
DAV: 8 -0.754992947857E+04 0.27130E-04 -0.15687E-04 5256 0.120E-02 0.166E-02
DAV: 9 -0.754992948088E+04 -0.23037E-05 -0.43634E-05 5008 0.524E-03 0.861E-03
DAV: 10 -0.754992947955E+04 0.13335E-05 -0.62919E-06 3048 0.271E-03
416 F= -.75499295E+04 E0= -.75499634E+04 d E =-.522081E-01
trial-energy change: -0.052208 1 .order -0.052287 -0.094476 -0.010099
step: 0.3797(harm= 0.3797) dis= 0.03025 next Energy= -7549.930163 (dE=-0.529E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754992664880E+04 0.28321E-02 -0.25607E+00 4544 0.116E+00 0.346E-01
DAV: 2 -0.754993040513E+04 -0.37563E-02 -0.48864E-02 4944 0.143E-01 0.224E-01
DAV: 3 -0.754993011046E+04 0.29467E-03 -0.11771E-03 5384 0.295E-02 0.126E-01
DAV: 4 -0.754993008836E+04 0.22104E-04 -0.67590E-04 5184 0.229E-02 0.291E-02
DAV: 5 -0.754993008678E+04 0.15803E-05 -0.13561E-04 5256 0.102E-02 0.164E-02
DAV: 6 -0.754993008607E+04 0.70865E-06 -0.34121E-05 4176 0.478E-03 0.856E-03
DAV: 7 -0.754993008532E+04 0.74584E-06 -0.56224E-06 2640 0.237E-03 0.545E-03
DAV: 8 -0.754993008474E+04 0.58030E-06 -0.23140E-06 2560 0.169E-03 0.213E-03
DAV: 9 -0.754993008462E+04 0.12663E-06 -0.92805E-07 2624 0.105E-03 0.119E-03
DAV: 10 -0.754993008451E+04 0.10934E-06 -0.43080E-07 2488 0.710E-04
417 F= -.75499301E+04 E0= -.75499642E+04 d E =-.528131E-01
curvature: -12.93 expect dE=-0.333E+01 dE for cont linesearch -0.293E-07
trial: gam= 0.92011 g(F)= 0.257E+00 g(S)= 0.000E+00 ort = 0.207E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.163E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754976499339E+04 0.16509E+00 -0.16122E+02 4544 0.923E+00 0.276E+00
DAV: 2 -0.755000298092E+04 -0.23799E+00 -0.30941E+00 4896 0.114E+00 0.178E+00
DAV: 3 -0.754998367144E+04 0.19309E-01 -0.75523E-02 5376 0.236E-01 0.102E+00
DAV: 4 -0.754998187494E+04 0.17965E-02 -0.44782E-02 5056 0.185E-01 0.244E-01
DAV: 5 -0.754998178295E+04 0.91988E-04 -0.91480E-03 5360 0.846E-02 0.139E-01
DAV: 6 -0.754998172477E+04 0.58185E-04 -0.22398E-03 5224 0.413E-02 0.759E-02
DAV: 7 -0.754998167181E+04 0.52958E-04 -0.40566E-04 5120 0.188E-02 0.445E-02
DAV: 8 -0.754998165190E+04 0.19910E-04 -0.14854E-04 5312 0.110E-02 0.186E-02
DAV: 9 -0.754998165125E+04 0.64538E-06 -0.67206E-05 4792 0.627E-03 0.810E-03
DAV: 10 -0.754998165068E+04 0.56840E-06 -0.11023E-05 3024 0.273E-03
418 F= -.75499817E+04 E0= -.75500155E+04 d E =-.515662E-01
trial-energy change: -0.051566 1 .order -0.051494 -0.089392 -0.013595
step: 0.4096(harm= 0.4096) dis= 0.03027 next Energy= -7549.982797 (dE=-0.527E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754997592061E+04 0.57306E-02 -0.51868E+00 4544 0.166E+00 0.494E-01
DAV: 2 -0.754998349794E+04 -0.75773E-02 -0.99108E-02 4904 0.204E-01 0.320E-01
DAV: 3 -0.754998289600E+04 0.60194E-03 -0.24199E-03 5360 0.424E-02 0.181E-01
DAV: 4 -0.754998285166E+04 0.44344E-04 -0.14489E-03 5144 0.334E-02 0.438E-02
DAV: 5 -0.754998284704E+04 0.46138E-05 -0.29092E-04 5328 0.154E-02 0.254E-02
DAV: 6 -0.754998284452E+04 0.25277E-05 -0.73244E-05 5048 0.764E-03 0.141E-02
DAV: 7 -0.754998284246E+04 0.20606E-05 -0.13267E-05 2944 0.348E-03 0.813E-03
DAV: 8 -0.754998284170E+04 0.75452E-06 -0.53531E-06 2608 0.215E-03 0.332E-03
DAV: 9 -0.754998284167E+04 0.31490E-07 -0.26180E-06 2536 0.131E-03 0.145E-03
DAV: 10 -0.754998284165E+04 0.18161E-07 -0.60048E-07 2488 0.654E-04
419 F= -.75499828E+04 E0= -.75500166E+04 d E =-.527571E-01
curvature: -12.98 expect dE=-0.350E+01 dE for cont linesearch -0.349E-06
trial: gam= 1.04525 g(F)= 0.269E+00 g(S)= 0.000E+00 ort =-0.662E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.181E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754982588766E+04 0.15695E+00 -0.15625E+02 4544 0.909E+00 0.272E+00
DAV: 2 -0.755005635957E+04 -0.23047E+00 -0.29938E+00 4904 0.112E+00 0.175E+00
DAV: 3 -0.755003758408E+04 0.18775E-01 -0.72741E-02 5376 0.231E-01 0.995E-01
DAV: 4 -0.755003585508E+04 0.17290E-02 -0.42107E-02 5088 0.180E-01 0.236E-01
DAV: 5 -0.755003581317E+04 0.41911E-04 -0.85554E-03 5320 0.820E-02 0.136E-01
DAV: 6 -0.755003575000E+04 0.63170E-04 -0.20752E-03 5272 0.407E-02 0.753E-02
DAV: 7 -0.755003569453E+04 0.55474E-04 -0.39746E-04 5072 0.187E-02 0.435E-02
DAV: 8 -0.755003567666E+04 0.17867E-04 -0.14754E-04 5304 0.109E-02 0.180E-02
DAV: 9 -0.755003567666E+04 0.27940E-08 -0.57513E-05 4576 0.593E-03 0.781E-03
DAV: 10 -0.755003567634E+04 0.31877E-06 -0.89572E-06 2928 0.248E-03
420 F= -.75500357E+04 E0= -.75500690E+04 d E =-.528347E-01
trial-energy change: -0.052835 1 .order -0.052927 -0.087133 -0.018720
step: 0.4131(harm= 0.4131) dis= 0.03201 next Energy= -7550.038329 (dE=-0.555E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755002259171E+04 0.13085E-01 -0.11701E+01 4544 0.249E+00 0.740E-01
DAV: 2 -0.755003971114E+04 -0.17119E-01 -0.22342E-01 4912 0.305E-01 0.479E-01
DAV: 3 -0.755003834254E+04 0.13686E-02 -0.54213E-03 5376 0.633E-02 0.270E-01
DAV: 4 -0.755003824157E+04 0.10097E-03 -0.31607E-03 5144 0.495E-02 0.648E-02
DAV: 5 -0.755003823570E+04 0.58673E-05 -0.63856E-04 5296 0.228E-02 0.381E-02
DAV: 6 -0.755003822908E+04 0.66201E-05 -0.15804E-04 5200 0.115E-02 0.212E-02
DAV: 7 -0.755003822451E+04 0.45734E-05 -0.31532E-05 4120 0.525E-03 0.121E-02
DAV: 8 -0.755003822299E+04 0.15248E-05 -0.11041E-05 2960 0.308E-03 0.499E-03
DAV: 9 -0.755003822297E+04 0.19849E-07 -0.51181E-06 2600 0.187E-03 0.209E-03
DAV: 10 -0.755003822294E+04 0.27241E-07 -0.11465E-06 2512 0.894E-04
421 F= -.75500382E+04 E0= -.75500713E+04 d E =-.553813E-01
curvature: -13.92 expect dE=-0.402E+01 dE for cont linesearch -0.613E-09
trial: gam= 1.06793 g(F)= 0.289E+00 g(S)= 0.000E+00 ort =-0.282E-04 (trialstep = 0.296E+00)
search vector abs. value= 0.209E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754988912773E+04 0.14910E+00 -0.15010E+02 4544 0.891E+00 0.265E+00
DAV: 2 -0.755011069685E+04 -0.22157E+00 -0.28721E+00 4888 0.109E+00 0.172E+00
DAV: 3 -0.755009271995E+04 0.17977E-01 -0.69462E-02 5360 0.225E-01 0.972E-01
DAV: 4 -0.755009116498E+04 0.15550E-02 -0.39748E-02 5104 0.176E-01 0.229E-01
DAV: 5 -0.755009111957E+04 0.45408E-04 -0.81455E-03 5296 0.802E-02 0.135E-01
DAV: 6 -0.755009104809E+04 0.71480E-04 -0.21095E-03 5272 0.411E-02 0.756E-02
DAV: 7 -0.755009099072E+04 0.57363E-04 -0.47128E-04 5024 0.194E-02 0.426E-02
DAV: 8 -0.755009097336E+04 0.17365E-04 -0.13694E-04 5320 0.102E-02 0.149E-02
DAV: 9 -0.755009097565E+04 -0.22875E-05 -0.33986E-05 4312 0.459E-03 0.710E-03
DAV: 10 -0.755009097533E+04 0.31796E-06 -0.41057E-06 2704 0.197E-03
422 F= -.75500910E+04 E0= -.75501243E+04 d E =-.527524E-01
trial-energy change: -0.052752 1 .order -0.052798 -0.085433 -0.020163
step: 0.3873(harm= 0.3873) dis= 0.03169 next Energy= -7550.094135 (dE=-0.559E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755007487705E+04 0.16099E-01 -0.14327E+01 4544 0.275E+00 0.817E-01
DAV: 2 -0.755009587237E+04 -0.20995E-01 -0.27320E-01 4896 0.337E-01 0.530E-01
DAV: 3 -0.755009420650E+04 0.16659E-02 -0.66412E-03 5352 0.696E-02 0.298E-01
DAV: 4 -0.755009408488E+04 0.12162E-03 -0.38233E-03 5144 0.545E-02 0.708E-02
DAV: 5 -0.755009407504E+04 0.98315E-05 -0.77382E-04 5280 0.247E-02 0.413E-02
DAV: 6 -0.755009406953E+04 0.55109E-05 -0.20405E-04 5232 0.126E-02 0.232E-02
DAV: 7 -0.755009406392E+04 0.56161E-05 -0.42136E-05 4576 0.595E-03 0.133E-02
DAV: 8 -0.755009406202E+04 0.19001E-05 -0.12155E-05 3008 0.326E-03 0.467E-03
DAV: 9 -0.755009406234E+04 -0.32419E-06 -0.44601E-06 2560 0.167E-03 0.218E-03
DAV: 10 -0.755009406232E+04 0.19558E-07 -0.79669E-07 2512 0.759E-04
423 F= -.75500941E+04 E0= -.75501275E+04 d E =-.558394E-01
curvature: -14.03 expect dE=-0.373E+01 dE for cont linesearch -0.260E-08
trial: gam= 0.91757 g(F)= 0.266E+00 g(S)= 0.000E+00 ort = 0.623E-04 (trialstep = 0.314E+00)
search vector abs. value= 0.179E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754995072199E+04 0.14334E+00 -0.14426E+02 4544 0.874E+00 0.261E+00
DAV: 2 -0.755016366038E+04 -0.21294E+00 -0.27660E+00 4864 0.108E+00 0.169E+00
DAV: 3 -0.755014642289E+04 0.17237E-01 -0.67878E-02 5368 0.223E-01 0.960E-01
DAV: 4 -0.755014495472E+04 0.14682E-02 -0.39280E-02 5096 0.175E-01 0.237E-01
DAV: 5 -0.755014489805E+04 0.56668E-04 -0.88805E-03 5320 0.836E-02 0.142E-01
DAV: 6 -0.755014475776E+04 0.14029E-03 -0.22712E-03 5200 0.430E-02 0.770E-02
DAV: 7 -0.755014470866E+04 0.49091E-04 -0.54639E-04 5072 0.194E-02 0.426E-02
DAV: 8 -0.755014469228E+04 0.16386E-04 -0.13678E-04 5360 0.997E-03 0.147E-02
DAV: 9 -0.755014469342E+04 -0.11366E-05 -0.34137E-05 4280 0.493E-03 0.697E-03
DAV: 10 -0.755014469278E+04 0.63513E-06 -0.51801E-06 2768 0.234E-03
424 F= -.75501447E+04 E0= -.75501790E+04 d E =-.506305E-01
trial-energy change: -0.050630 1 .order -0.050554 -0.083563 -0.017546
step: 0.3976(harm= 0.3976) dis= 0.02900 next Energy= -7550.146948 (dE=-0.529E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755013333434E+04 0.11359E-01 -0.10191E+01 4544 0.232E+00 0.691E-01
DAV: 2 -0.755014827138E+04 -0.14937E-01 -0.19478E-01 4880 0.286E-01 0.448E-01
DAV: 3 -0.755014707287E+04 0.11985E-02 -0.47631E-03 5376 0.596E-02 0.253E-01
DAV: 4 -0.755014698493E+04 0.87943E-04 -0.27700E-03 5112 0.465E-02 0.617E-02
DAV: 5 -0.755014697982E+04 0.51130E-05 -0.60810E-04 5280 0.220E-02 0.371E-02
DAV: 6 -0.755014697065E+04 0.91642E-05 -0.15587E-04 5152 0.113E-02 0.203E-02
DAV: 7 -0.755014696687E+04 0.37801E-05 -0.36010E-05 4280 0.513E-03 0.113E-02
DAV: 8 -0.755014696536E+04 0.15080E-05 -0.91141E-06 2984 0.284E-03 0.390E-03
DAV: 9 -0.755014696538E+04 -0.15105E-07 -0.34288E-06 2632 0.167E-03 0.187E-03
DAV: 10 -0.755014696530E+04 0.79774E-07 -0.87641E-07 2536 0.873E-04
425 F= -.75501470E+04 E0= -.75501816E+04 d E =-.529030E-01
curvature: -13.37 expect dE=-0.348E+01 dE for cont linesearch -0.988E-06
trial: gam= 0.98446 g(F)= 0.261E+00 g(S)= 0.000E+00 ort =-0.115E-02 (trialstep = 0.331E+00)
search vector abs. value= 0.176E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754998542995E+04 0.16154E+00 -0.15734E+02 4544 0.912E+00 0.272E+00
DAV: 2 -0.755021742730E+04 -0.23200E+00 -0.30128E+00 4872 0.112E+00 0.176E+00
DAV: 3 -0.755019833727E+04 0.19090E-01 -0.73360E-02 5376 0.232E-01 0.100E+00
DAV: 4 -0.755019646437E+04 0.18729E-02 -0.42395E-02 5096 0.180E-01 0.233E-01
DAV: 5 -0.755019647085E+04 -0.64751E-05 -0.92782E-03 5328 0.811E-02 0.131E-01
DAV: 6 -0.755019641211E+04 0.58733E-04 -0.22005E-03 5232 0.378E-02 0.680E-02
DAV: 7 -0.755019637847E+04 0.33643E-04 -0.41707E-04 5072 0.164E-02 0.394E-02
DAV: 8 -0.755019636356E+04 0.14909E-04 -0.11962E-04 5320 0.100E-02 0.124E-02
DAV: 9 -0.755019636539E+04 -0.18303E-05 -0.28709E-05 3992 0.424E-03 0.674E-03
DAV: 10 -0.755019636487E+04 0.52058E-06 -0.44030E-06 2728 0.210E-03
426 F= -.75501964E+04 E0= -.75502309E+04 d E =-.493996E-01
trial-energy change: -0.049400 1 .order -0.049457 -0.085873 -0.013041
step: 0.3901(harm= 0.3901) dis= 0.02718 next Energy= -7550.197590 (dE=-0.506E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755019079537E+04 0.55700E-02 -0.50452E+00 4544 0.163E+00 0.485E-01
DAV: 2 -0.755019817689E+04 -0.73815E-02 -0.96244E-02 4880 0.201E-01 0.315E-01
DAV: 3 -0.755019757867E+04 0.59823E-03 -0.23380E-03 5376 0.417E-02 0.178E-01
DAV: 4 -0.755019753020E+04 0.48466E-04 -0.13531E-03 5168 0.324E-02 0.417E-02
DAV: 5 -0.755019752925E+04 0.95274E-06 -0.28391E-04 5280 0.147E-02 0.238E-02
DAV: 6 -0.755019752716E+04 0.20858E-05 -0.66756E-05 5032 0.689E-03 0.127E-02
DAV: 7 -0.755019752574E+04 0.14206E-05 -0.99146E-06 2768 0.303E-03 0.748E-03
DAV: 8 -0.755019752519E+04 0.54945E-06 -0.40039E-06 2568 0.203E-03 0.301E-03
DAV: 9 -0.755019752519E+04 0.44238E-08 -0.19249E-06 2520 0.117E-03 0.142E-03
DAV: 10 -0.755019752517E+04 0.15163E-07 -0.44491E-07 2464 0.538E-04
427 F= -.75501975E+04 E0= -.75502320E+04 d E =-.505599E-01
curvature: -13.22 expect dE=-0.345E+01 dE for cont linesearch -0.827E-09
trial: gam= 0.98884 g(F)= 0.261E+00 g(S)= 0.000E+00 ort = 0.332E-04 (trialstep = 0.343E+00)
search vector abs. value= 0.175E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755002403717E+04 0.17349E+00 -0.16785E+02 4544 0.941E+00 0.281E+00
DAV: 2 -0.755027155880E+04 -0.24752E+00 -0.32087E+00 4880 0.116E+00 0.182E+00
DAV: 3 -0.755025113568E+04 0.20423E-01 -0.78199E-02 5376 0.237E-01 0.103E+00
DAV: 4 -0.755024914177E+04 0.19939E-02 -0.43167E-02 5072 0.183E-01 0.236E-01
DAV: 5 -0.755024916847E+04 -0.26702E-04 -0.90598E-03 5344 0.821E-02 0.135E-01
DAV: 6 -0.755024910349E+04 0.64983E-04 -0.21293E-03 5256 0.392E-02 0.722E-02
DAV: 7 -0.755024905737E+04 0.46117E-04 -0.34597E-04 5120 0.176E-02 0.426E-02
DAV: 8 -0.755024903890E+04 0.18472E-04 -0.12391E-04 5328 0.112E-02 0.177E-02
DAV: 9 -0.755024903783E+04 0.10689E-05 -0.49108E-05 4648 0.609E-03 0.841E-03
DAV: 10 -0.755024903684E+04 0.99448E-06 -0.92421E-06 3024 0.282E-03
428 F= -.75502490E+04 E0= -.75502828E+04 d E =-.515117E-01
trial-energy change: -0.051512 1 .order -0.051565 -0.089466 -0.013664
step: 0.4045(harm= 0.4045) dis= 0.02757 next Energy= -7550.250322 (dE=-0.528E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755024298945E+04 0.60484E-02 -0.54551E+00 4544 0.170E+00 0.504E-01
DAV: 2 -0.755025096343E+04 -0.79740E-02 -0.10386E-01 4888 0.208E-01 0.327E-01
DAV: 3 -0.755025031313E+04 0.65030E-03 -0.25287E-03 5384 0.429E-02 0.183E-01
DAV: 4 -0.755025025932E+04 0.53807E-04 -0.14096E-03 5144 0.333E-02 0.425E-02
DAV: 5 -0.755025025825E+04 0.10725E-05 -0.29343E-04 5296 0.150E-02 0.246E-02
DAV: 6 -0.755025025561E+04 0.26355E-05 -0.70362E-05 5104 0.726E-03 0.134E-02
DAV: 7 -0.755025025368E+04 0.19296E-05 -0.11127E-05 2888 0.334E-03 0.795E-03
DAV: 8 -0.755025025269E+04 0.99014E-06 -0.44197E-06 2712 0.235E-03 0.338E-03
DAV: 9 -0.755025025250E+04 0.19587E-06 -0.24757E-06 2688 0.148E-03 0.166E-03
DAV: 10 -0.755025025237E+04 0.12584E-06 -0.72478E-07 2536 0.837E-04
429 F= -.75502503E+04 E0= -.75502837E+04 d E =-.527272E-01
curvature: -13.53 expect dE=-0.351E+01 dE for cont linesearch -0.402E-08
trial: gam= 0.99999 g(F)= 0.260E+00 g(S)= 0.000E+00 ort =-0.720E-04 (trialstep = 0.350E+00)
search vector abs. value= 0.177E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755006625432E+04 0.18400E+00 -0.17686E+02 4544 0.966E+00 0.289E+00
DAV: 2 -0.755032625401E+04 -0.26000E+00 -0.33829E+00 4888 0.119E+00 0.187E+00
DAV: 3 -0.755030460307E+04 0.21651E-01 -0.82363E-02 5376 0.244E-01 0.106E+00
DAV: 4 -0.755030253278E+04 0.20703E-02 -0.47007E-02 5088 0.189E-01 0.247E-01
DAV: 5 -0.755030249597E+04 0.36814E-04 -0.93889E-03 5368 0.846E-02 0.136E-01
DAV: 6 -0.755030246813E+04 0.27840E-04 -0.23052E-03 5224 0.397E-02 0.740E-02
DAV: 7 -0.755030241958E+04 0.48547E-04 -0.41640E-04 5048 0.193E-02 0.454E-02
DAV: 8 -0.755030239496E+04 0.24618E-04 -0.13939E-04 5312 0.117E-02 0.157E-02
DAV: 9 -0.755030239772E+04 -0.27508E-05 -0.43189E-05 4896 0.508E-03 0.817E-03
DAV: 10 -0.755030239674E+04 0.97824E-06 -0.56411E-06 2888 0.245E-03
430 F= -.75503024E+04 E0= -.75503359E+04 d E =-.521444E-01
trial-energy change: -0.052144 1 .order -0.051952 -0.090856 -0.013049
step: 0.4075(harm= 0.4085) dis= 0.02871 next Energy= -7550.303473 (dE=-0.532E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755029709164E+04 0.53061E-02 -0.48084E+00 4544 0.159E+00 0.474E-01
DAV: 2 -0.755030410297E+04 -0.70113E-02 -0.91548E-02 4888 0.196E-01 0.308E-01
DAV: 3 -0.755030352613E+04 0.57684E-03 -0.22256E-03 5368 0.404E-02 0.173E-01
DAV: 4 -0.755030347988E+04 0.46246E-04 -0.12815E-03 5144 0.311E-02 0.403E-02
DAV: 5 -0.755030347721E+04 0.26704E-05 -0.25331E-04 5328 0.140E-02 0.223E-02
DAV: 6 -0.755030347650E+04 0.71409E-06 -0.61995E-05 4984 0.644E-03 0.120E-02
DAV: 7 -0.755030347515E+04 0.13473E-05 -0.92827E-06 2728 0.310E-03 0.748E-03
DAV: 8 -0.755030347438E+04 0.77367E-06 -0.38078E-06 2592 0.213E-03 0.268E-03
DAV: 9 -0.755030347441E+04 -0.34110E-07 -0.16663E-06 2536 0.111E-03 0.144E-03
DAV: 10 -0.755030347435E+04 0.55006E-07 -0.38432E-07 2488 0.622E-04
431 F= -.75503035E+04 E0= -.75503369E+04 d E =-.532220E-01
curvature: -13.93 expect dE=-0.372E+01 dE for cont linesearch -0.187E-10
trial: gam= 1.02571 g(F)= 0.267E+00 g(S)= 0.000E+00 ort = 0.487E-05 (trialstep = 0.339E+00)
search vector abs. value= 0.189E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755012123473E+04 0.18224E+00 -0.17622E+02 4544 0.964E+00 0.288E+00
DAV: 2 -0.755037921803E+04 -0.25798E+00 -0.33628E+00 4880 0.118E+00 0.187E+00
DAV: 3 -0.755035737670E+04 0.21841E-01 -0.81408E-02 5360 0.246E-01 0.106E+00
DAV: 4 -0.755035527129E+04 0.21054E-02 -0.47995E-02 5096 0.190E-01 0.247E-01
DAV: 5 -0.755035520926E+04 0.62034E-04 -0.94111E-03 5368 0.849E-02 0.135E-01
DAV: 6 -0.755035518920E+04 0.20057E-04 -0.23041E-03 5216 0.380E-02 0.692E-02
DAV: 7 -0.755035515055E+04 0.38648E-04 -0.26753E-04 5120 0.166E-02 0.410E-02
DAV: 8 -0.755035513423E+04 0.16325E-04 -0.12498E-04 5320 0.115E-02 0.166E-02
DAV: 9 -0.755035513432E+04 -0.96275E-07 -0.38751E-05 4632 0.527E-03 0.866E-03
DAV: 10 -0.755035513332E+04 0.99972E-06 -0.74904E-06 2944 0.260E-03
432 F= -.75503551E+04 E0= -.75503892E+04 d E =-.516590E-01
trial-energy change: -0.051659 1 .order -0.051791 -0.090435 -0.013146
step: 0.3962(harm= 0.3962) dis= 0.02956 next Energy= -7550.356383 (dE=-0.529E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755034950775E+04 0.56266E-02 -0.50989E+00 4544 0.164E+00 0.487E-01
DAV: 2 -0.755035691021E+04 -0.74025E-02 -0.96865E-02 4880 0.201E-01 0.318E-01
DAV: 3 -0.755035629076E+04 0.61945E-03 -0.23420E-03 5360 0.420E-02 0.179E-01
DAV: 4 -0.755035624212E+04 0.48639E-04 -0.13962E-03 5200 0.325E-02 0.420E-02
DAV: 5 -0.755035623894E+04 0.31861E-05 -0.27444E-04 5272 0.147E-02 0.232E-02
DAV: 6 -0.755035623815E+04 0.79087E-06 -0.67625E-05 5056 0.671E-03 0.123E-02
DAV: 7 -0.755035623675E+04 0.13927E-05 -0.87521E-06 2768 0.306E-03 0.760E-03
DAV: 8 -0.755035623598E+04 0.77076E-06 -0.41073E-06 2592 0.218E-03 0.286E-03
DAV: 9 -0.755035623599E+04 -0.58499E-08 -0.17894E-06 2536 0.117E-03 0.150E-03
DAV: 10 -0.755035623595E+04 0.43598E-07 -0.45123E-07 2496 0.589E-04
433 F= -.75503562E+04 E0= -.75503904E+04 d E =-.527616E-01
curvature: -14.03 expect dE=-0.374E+01 dE for cont linesearch -0.661E-08
trial: gam= 0.99767 g(F)= 0.267E+00 g(S)= 0.000E+00 ort =-0.944E-04 (trialstep = 0.347E+00)
search vector abs. value= 0.191E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755016026548E+04 0.19597E+00 -0.18741E+02 4544 0.993E+00 0.296E+00
DAV: 2 -0.755043492635E+04 -0.27466E+00 -0.35706E+00 4896 0.122E+00 0.192E+00
DAV: 3 -0.755041161355E+04 0.23313E-01 -0.86454E-02 5360 0.252E-01 0.109E+00
DAV: 4 -0.755040944729E+04 0.21663E-02 -0.52114E-02 5096 0.198E-01 0.261E-01
DAV: 5 -0.755040940334E+04 0.43948E-04 -0.13967E-02 5256 0.934E-02 0.158E-01
DAV: 6 -0.755040923295E+04 0.17040E-03 -0.25233E-03 5184 0.470E-02 0.842E-02
DAV: 7 -0.755040917667E+04 0.56275E-04 -0.58461E-04 5112 0.212E-02 0.474E-02
DAV: 8 -0.755040915839E+04 0.18278E-04 -0.16336E-04 5296 0.116E-02 0.207E-02
DAV: 9 -0.755040915753E+04 0.85915E-06 -0.55974E-05 5048 0.659E-03 0.856E-03
DAV: 10 -0.755040915742E+04 0.11330E-06 -0.98069E-06 3056 0.269E-03
434 F= -.75504092E+04 E0= -.75504431E+04 d E =-.529215E-01
trial-energy change: -0.052921 1 .order -0.053093 -0.092529 -0.013658
step: 0.4079(harm= 0.4069) dis= 0.03077 next Energy= -7550.410357 (dE=-0.541E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755040268580E+04 0.64717E-02 -0.57975E+00 4544 0.175E+00 0.518E-01
DAV: 2 -0.755041109924E+04 -0.84134E-02 -0.10996E-01 4896 0.214E-01 0.338E-01
DAV: 3 -0.755041039375E+04 0.70550E-03 -0.26634E-03 5360 0.444E-02 0.190E-01
DAV: 4 -0.755041034130E+04 0.52445E-04 -0.15294E-03 5216 0.349E-02 0.461E-02
DAV: 5 -0.755041033822E+04 0.30771E-05 -0.33237E-04 5136 0.166E-02 0.284E-02
DAV: 6 -0.755041033170E+04 0.65251E-05 -0.79651E-05 5112 0.844E-03 0.150E-02
DAV: 7 -0.755041032983E+04 0.18714E-05 -0.17757E-05 3176 0.375E-03 0.839E-03
DAV: 8 -0.755041032925E+04 0.57952E-06 -0.53636E-06 2608 0.216E-03 0.365E-03
DAV: 9 -0.755041032920E+04 0.50059E-07 -0.20877E-06 2544 0.130E-03 0.150E-03
DAV: 10 -0.755041032921E+04 -0.13941E-07 -0.56652E-07 2488 0.619E-04
435 F= -.75504103E+04 E0= -.75504442E+04 d E =-.540933E-01
curvature: -14.56 expect dE=-0.392E+01 dE for cont linesearch -0.512E-06
trial: gam= 1.01608 g(F)= 0.269E+00 g(S)= 0.000E+00 ort =-0.820E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.200E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755020954820E+04 0.20078E+00 -0.19232E+02 4544 0.101E+01 0.300E+00
DAV: 2 -0.755049080246E+04 -0.28125E+00 -0.36654E+00 4904 0.124E+00 0.194E+00
DAV: 3 -0.755046686947E+04 0.23933E-01 -0.88947E-02 5360 0.254E-01 0.110E+00
DAV: 4 -0.755046454372E+04 0.23258E-02 -0.50583E-02 5056 0.195E-01 0.252E-01
DAV: 5 -0.755046452706E+04 0.16660E-04 -0.10024E-02 5344 0.863E-02 0.138E-01
DAV: 6 -0.755046449721E+04 0.29847E-04 -0.24581E-03 5280 0.385E-02 0.700E-02
DAV: 7 -0.755046444804E+04 0.49174E-04 -0.26581E-04 5256 0.163E-02 0.376E-02
DAV: 8 -0.755046443962E+04 0.84159E-05 -0.12298E-04 5264 0.109E-02 0.158E-02
DAV: 9 -0.755046443761E+04 0.20086E-05 -0.29593E-05 4368 0.518E-03 0.895E-03
DAV: 10 -0.755046443593E+04 0.16863E-05 -0.79404E-06 3064 0.304E-03
436 F= -.75504644E+04 E0= -.75504977E+04 d E =-.541067E-01
trial-energy change: -0.054107 1 .order -0.053977 -0.092160 -0.015794
step: 0.4141(harm= 0.4141) dis= 0.03178 next Energy= -7550.465940 (dE=-0.556E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755045519824E+04 0.92394E-02 -0.82289E+00 4544 0.208E+00 0.618E-01
DAV: 2 -0.755046711450E+04 -0.11916E-01 -0.15601E-01 4904 0.255E-01 0.402E-01
DAV: 3 -0.755046610908E+04 0.10054E-02 -0.37695E-03 5360 0.528E-02 0.225E-01
DAV: 4 -0.755046602844E+04 0.80636E-04 -0.21691E-03 5184 0.405E-02 0.517E-02
DAV: 5 -0.755046602461E+04 0.38381E-05 -0.42963E-04 5288 0.181E-02 0.286E-02
DAV: 6 -0.755046602270E+04 0.19043E-05 -0.10476E-04 5280 0.820E-03 0.151E-02
DAV: 7 -0.755046602015E+04 0.25475E-05 -0.11563E-05 3048 0.377E-03 0.914E-03
DAV: 8 -0.755046601867E+04 0.14855E-05 -0.59440E-06 2872 0.298E-03 0.383E-03
DAV: 9 -0.755046601829E+04 0.37544E-06 -0.31090E-06 2736 0.179E-03 0.221E-03
DAV: 10 -0.755046601804E+04 0.25664E-06 -0.11443E-06 2648 0.110E-03
437 F= -.75504660E+04 E0= -.75504990E+04 d E =-.556888E-01
curvature: -15.40 expect dE=-0.426E+01 dE for cont linesearch -0.779E-06
trial: gam= 1.02730 g(F)= 0.276E+00 g(S)= 0.000E+00 ort =-0.101E-02 (trialstep = 0.334E+00)
search vector abs. value= 0.214E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755026132654E+04 0.20469E+00 -0.19467E+02 4544 0.101E+01 0.302E+00
DAV: 2 -0.755054495876E+04 -0.28363E+00 -0.37077E+00 4880 0.124E+00 0.196E+00
DAV: 3 -0.755052070592E+04 0.24253E-01 -0.90988E-02 5344 0.259E-01 0.111E+00
DAV: 4 -0.755051833072E+04 0.23752E-02 -0.52692E-02 5080 0.199E-01 0.260E-01
DAV: 5 -0.755051830367E+04 0.27052E-04 -0.10476E-02 5328 0.897E-02 0.144E-01
DAV: 6 -0.755051826997E+04 0.33695E-04 -0.24111E-03 5248 0.418E-02 0.782E-02
DAV: 7 -0.755051821796E+04 0.52013E-04 -0.42750E-04 5032 0.204E-02 0.471E-02
DAV: 8 -0.755051819296E+04 0.25003E-04 -0.14288E-04 5352 0.122E-02 0.165E-02
DAV: 9 -0.755051819600E+04 -0.30400E-05 -0.47944E-05 5128 0.536E-03 0.835E-03
DAV: 10 -0.755051819505E+04 0.94538E-06 -0.56348E-06 2816 0.241E-03
438 F= -.75505182E+04 E0= -.75505511E+04 d E =-.521770E-01
trial-energy change: -0.052177 1 .order -0.052267 -0.092061 -0.012472
step: 0.3866(harm= 0.3866) dis= 0.03072 next Energy= -7550.519262 (dE=-0.532E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755051291623E+04 0.52798E-02 -0.47813E+00 4544 0.159E+00 0.471E-01
DAV: 2 -0.755051980777E+04 -0.68915E-02 -0.90530E-02 4904 0.194E-01 0.307E-01
DAV: 3 -0.755051922347E+04 0.58429E-03 -0.22074E-03 5368 0.407E-02 0.172E-01
DAV: 4 -0.755051917888E+04 0.44595E-04 -0.12902E-03 5192 0.310E-02 0.400E-02
DAV: 5 -0.755051917717E+04 0.17107E-05 -0.25273E-04 5240 0.140E-02 0.222E-02
DAV: 6 -0.755051917628E+04 0.88711E-06 -0.58443E-05 4992 0.642E-03 0.120E-02
DAV: 7 -0.755051917492E+04 0.13633E-05 -0.87493E-06 2736 0.309E-03 0.735E-03
DAV: 8 -0.755051917419E+04 0.72527E-06 -0.35026E-06 2608 0.212E-03 0.270E-03
DAV: 9 -0.755051917418E+04 0.12398E-07 -0.16656E-06 2536 0.114E-03 0.141E-03
DAV: 10 -0.755051917412E+04 0.57713E-07 -0.41285E-07 2488 0.603E-04
439 F= -.75505192E+04 E0= -.75505520E+04 d E =-.531561E-01
curvature: -14.99 expect dE=-0.400E+01 dE for cont linesearch -0.396E-07
trial: gam= 0.95838 g(F)= 0.267E+00 g(S)= 0.000E+00 ort = 0.238E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.199E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755031611627E+04 0.20306E+00 -0.19344E+02 4544 0.101E+01 0.301E+00
DAV: 2 -0.755059858377E+04 -0.28247E+00 -0.36880E+00 4912 0.124E+00 0.195E+00
DAV: 3 -0.755057450787E+04 0.24076E-01 -0.90350E-02 5352 0.256E-01 0.110E+00
DAV: 4 -0.755057214499E+04 0.23629E-02 -0.50267E-02 5088 0.197E-01 0.254E-01
DAV: 5 -0.755057221607E+04 -0.71078E-04 -0.10488E-02 5328 0.885E-02 0.145E-01
DAV: 6 -0.755057214218E+04 0.73891E-04 -0.23324E-03 5256 0.420E-02 0.787E-02
DAV: 7 -0.755057208781E+04 0.54370E-04 -0.39711E-04 5064 0.194E-02 0.462E-02
DAV: 8 -0.755057206695E+04 0.20862E-04 -0.14167E-04 5312 0.119E-02 0.184E-02
DAV: 9 -0.755057206765E+04 -0.70373E-06 -0.49987E-05 4976 0.608E-03 0.846E-03
DAV: 10 -0.755057206708E+04 0.56691E-06 -0.76110E-06 2976 0.256E-03
440 F= -.75505721E+04 E0= -.75506052E+04 d E =-.528930E-01
trial-energy change: -0.052893 1 .order -0.053033 -0.092099 -0.013967
step: 0.4063(harm= 0.4063) dis= 0.03129 next Energy= -7550.573456 (dE=-0.543E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755056517951E+04 0.68881E-02 -0.61824E+00 4544 0.180E+00 0.535E-01
DAV: 2 -0.755057410591E+04 -0.89264E-02 -0.11719E-01 4912 0.221E-01 0.348E-01
DAV: 3 -0.755057335532E+04 0.75059E-03 -0.28734E-03 5352 0.459E-02 0.195E-01
DAV: 4 -0.755057329866E+04 0.56657E-04 -0.16044E-03 5184 0.353E-02 0.453E-02
DAV: 5 -0.755057329937E+04 -0.70626E-06 -0.33578E-04 5216 0.160E-02 0.264E-02
DAV: 6 -0.755057329626E+04 0.31117E-05 -0.75122E-05 5088 0.773E-03 0.145E-02
DAV: 7 -0.755057329420E+04 0.20619E-05 -0.12972E-05 2968 0.358E-03 0.845E-03
DAV: 8 -0.755057329341E+04 0.79055E-06 -0.48581E-06 2592 0.228E-03 0.331E-03
DAV: 9 -0.755057329339E+04 0.14348E-07 -0.21003E-06 2544 0.131E-03 0.152E-03
DAV: 10 -0.755057329337E+04 0.24156E-07 -0.53487E-07 2496 0.645E-04
441 F= -.75505733E+04 E0= -.75506064E+04 d E =-.541192E-01
curvature: -15.12 expect dE=-0.393E+01 dE for cont linesearch -0.372E-07
trial: gam= 0.97927 g(F)= 0.260E+00 g(S)= 0.000E+00 ort =-0.221E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.193E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755035689444E+04 0.21640E+00 -0.20278E+02 4544 0.103E+01 0.309E+00
DAV: 2 -0.755065360606E+04 -0.29671E+00 -0.38758E+00 4896 0.127E+00 0.199E+00
DAV: 3 -0.755062850685E+04 0.25099E-01 -0.94999E-02 5352 0.261E-01 0.113E+00
DAV: 4 -0.755062621961E+04 0.22872E-02 -0.54876E-02 5120 0.203E-01 0.269E-01
DAV: 5 -0.755062623470E+04 -0.15085E-04 -0.14223E-02 5272 0.948E-02 0.159E-01
DAV: 6 -0.755062607933E+04 0.15536E-03 -0.25225E-03 5208 0.468E-02 0.858E-02
DAV: 7 -0.755062601889E+04 0.60447E-04 -0.55879E-04 5152 0.212E-02 0.489E-02
DAV: 8 -0.755062600016E+04 0.18730E-04 -0.15809E-04 5312 0.121E-02 0.220E-02
DAV: 9 -0.755062599837E+04 0.17832E-05 -0.58971E-05 5080 0.701E-03 0.864E-03
DAV: 10 -0.755062599845E+04 -0.73487E-07 -0.10724E-05 3096 0.278E-03
442 F= -.75506260E+04 E0= -.75506590E+04 d E =-.527051E-01
trial-energy change: -0.052705 1 .order -0.052580 -0.092822 -0.012337
step: 0.4118(harm= 0.4118) dis= 0.03097 next Energy= -7550.626819 (dE=-0.535E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755062063558E+04 0.53628E-02 -0.47657E+00 4544 0.158E+00 0.471E-01
DAV: 2 -0.755062753400E+04 -0.68984E-02 -0.90651E-02 4904 0.195E-01 0.305E-01
DAV: 3 -0.755062695883E+04 0.57517E-03 -0.22263E-03 5360 0.402E-02 0.170E-01
DAV: 4 -0.755062692007E+04 0.38761E-04 -0.12312E-03 5152 0.312E-02 0.413E-02
DAV: 5 -0.755062691898E+04 0.10955E-05 -0.26613E-04 5240 0.147E-02 0.249E-02
DAV: 6 -0.755062691438E+04 0.45958E-05 -0.60784E-05 5032 0.737E-03 0.134E-02
DAV: 7 -0.755062691280E+04 0.15800E-05 -0.13031E-05 2944 0.330E-03 0.759E-03
DAV: 8 -0.755062691235E+04 0.45533E-06 -0.41660E-06 2592 0.198E-03 0.342E-03
DAV: 9 -0.755062691228E+04 0.66066E-07 -0.16835E-06 2520 0.121E-03 0.136E-03
DAV: 10 -0.755062691229E+04 -0.14232E-07 -0.47729E-07 2472 0.583E-04
443 F= -.75506269E+04 E0= -.75506598E+04 d E =-.536189E-01
curvature: -15.31 expect dE=-0.417E+01 dE for cont linesearch -0.891E-06
trial: gam= 1.05276 g(F)= 0.273E+00 g(S)= 0.000E+00 ort =-0.106E-02 (trialstep = 0.328E+00)
search vector abs. value= 0.217E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755042683945E+04 0.20007E+00 -0.19128E+02 4544 0.100E+01 0.299E+00
DAV: 2 -0.755070577714E+04 -0.27894E+00 -0.36469E+00 4880 0.123E+00 0.194E+00
DAV: 3 -0.755068196339E+04 0.23814E-01 -0.88742E-02 5360 0.254E-01 0.110E+00
DAV: 4 -0.755067963300E+04 0.23304E-02 -0.51232E-02 5056 0.196E-01 0.255E-01
DAV: 5 -0.755067962509E+04 0.79097E-05 -0.10236E-02 5368 0.872E-02 0.139E-01
DAV: 6 -0.755067959850E+04 0.26585E-04 -0.24439E-03 5240 0.386E-02 0.707E-02
DAV: 7 -0.755067955468E+04 0.43827E-04 -0.29329E-04 5168 0.162E-02 0.390E-02
DAV: 8 -0.755067954547E+04 0.92054E-05 -0.13380E-04 5296 0.109E-02 0.142E-02
DAV: 9 -0.755067954615E+04 -0.68342E-06 -0.30608E-05 4064 0.458E-03 0.809E-03
DAV: 10 -0.755067954522E+04 0.93775E-06 -0.60377E-06 2864 0.254E-03
444 F= -.75506795E+04 E0= -.75507122E+04 d E =-.526329E-01
trial-energy change: -0.052633 1 .order -0.052651 -0.089042 -0.016260
step: 0.4011(harm= 0.4011) dis= 0.03140 next Energy= -7550.681380 (dE=-0.545E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755066885037E+04 0.10696E-01 -0.95492E+00 4544 0.224E+00 0.665E-01
DAV: 2 -0.755068262928E+04 -0.13779E-01 -0.18099E-01 4888 0.275E-01 0.433E-01
DAV: 3 -0.755068146035E+04 0.11689E-02 -0.43838E-03 5368 0.570E-02 0.243E-01
DAV: 4 -0.755068137379E+04 0.86561E-04 -0.25480E-03 5080 0.434E-02 0.558E-02
DAV: 5 -0.755068137197E+04 0.18224E-05 -0.50252E-04 5328 0.194E-02 0.306E-02
DAV: 6 -0.755068137058E+04 0.13843E-05 -0.11979E-04 5240 0.848E-03 0.158E-02
DAV: 7 -0.755068136803E+04 0.25532E-05 -0.12555E-05 2840 0.357E-03 0.878E-03
DAV: 8 -0.755068136746E+04 0.56569E-06 -0.75799E-06 2712 0.274E-03 0.325E-03
DAV: 9 -0.755068136746E+04 0.58208E-08 -0.24055E-06 2544 0.131E-03 0.204E-03
DAV: 10 -0.755068136735E+04 0.10844E-06 -0.52606E-07 2536 0.752E-04
445 F= -.75506814E+04 E0= -.75507139E+04 d E =-.544551E-01
curvature: -16.02 expect dE=-0.432E+01 dE for cont linesearch -0.801E-07
trial: gam= 0.97806 g(F)= 0.269E+00 g(S)= 0.000E+00 ort = 0.329E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.210E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755046756583E+04 0.21380E+00 -0.20243E+02 4544 0.103E+01 0.307E+00
DAV: 2 -0.755076219954E+04 -0.29463E+00 -0.38482E+00 4880 0.126E+00 0.200E+00
DAV: 3 -0.755073667578E+04 0.25524E-01 -0.93225E-02 5360 0.262E-01 0.113E+00
DAV: 4 -0.755073419135E+04 0.24844E-02 -0.53759E-02 5088 0.201E-01 0.259E-01
DAV: 5 -0.755073421610E+04 -0.24750E-04 -0.10836E-02 5320 0.906E-02 0.147E-01
DAV: 6 -0.755073416397E+04 0.52130E-04 -0.25396E-03 5232 0.436E-02 0.800E-02
DAV: 7 -0.755073410915E+04 0.54820E-04 -0.47578E-04 5024 0.210E-02 0.476E-02
DAV: 8 -0.755073408569E+04 0.23460E-04 -0.14598E-04 5360 0.121E-02 0.182E-02
DAV: 9 -0.755073408780E+04 -0.21074E-05 -0.47758E-05 5048 0.561E-03 0.841E-03
DAV: 10 -0.755073408714E+04 0.66482E-06 -0.57077E-06 2888 0.232E-03
446 F= -.75507341E+04 E0= -.75507668E+04 d E =-.527198E-01
trial-energy change: -0.052720 1 .order -0.052899 -0.092383 -0.013414
step: 0.4017(harm= 0.4007) dis= 0.03068 next Energy= -7550.735244 (dE=-0.539E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755072733222E+04 0.67556E-02 -0.60327E+00 4544 0.178E+00 0.527E-01
DAV: 2 -0.755073602122E+04 -0.86890E-02 -0.11409E-01 4888 0.218E-01 0.344E-01
DAV: 3 -0.755073527853E+04 0.74269E-03 -0.27585E-03 5360 0.454E-02 0.192E-01
DAV: 4 -0.755073522487E+04 0.53665E-04 -0.16045E-03 5112 0.347E-02 0.443E-02
DAV: 5 -0.755073522346E+04 0.14067E-05 -0.31964E-04 5320 0.156E-02 0.253E-02
DAV: 6 -0.755073522175E+04 0.17131E-05 -0.75445E-05 5088 0.740E-03 0.136E-02
DAV: 7 -0.755073522005E+04 0.16946E-05 -0.11734E-05 2824 0.348E-03 0.822E-03
DAV: 8 -0.755073521935E+04 0.70783E-06 -0.43720E-06 2584 0.224E-03 0.328E-03
DAV: 9 -0.755073521938E+04 -0.31549E-07 -0.19071E-06 2528 0.118E-03 0.147E-03
DAV: 10 -0.755073521936E+04 0.16735E-07 -0.40981E-07 2496 0.536E-04
447 F= -.75507352E+04 E0= -.75507680E+04 d E =-.538520E-01
curvature: -15.61 expect dE=-0.402E+01 dE for cont linesearch -0.220E-06
trial: gam= 0.96449 g(F)= 0.258E+00 g(S)= 0.000E+00 ort =-0.544E-03 (trialstep = 0.354E+00)
search vector abs. value= 0.198E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755051680174E+04 0.21842E+00 -0.20506E+02 4544 0.104E+01 0.309E+00
DAV: 2 -0.755081498784E+04 -0.29819E+00 -0.38991E+00 4848 0.127E+00 0.200E+00
DAV: 3 -0.755078941846E+04 0.25569E-01 -0.95560E-02 5336 0.261E-01 0.112E+00
DAV: 4 -0.755078693598E+04 0.24825E-02 -0.52935E-02 5096 0.201E-01 0.259E-01
DAV: 5 -0.755078698843E+04 -0.52453E-04 -0.11261E-02 5304 0.895E-02 0.147E-01
DAV: 6 -0.755078692022E+04 0.68214E-04 -0.26727E-03 5208 0.425E-02 0.767E-02
DAV: 7 -0.755078687063E+04 0.49590E-04 -0.39642E-04 5104 0.180E-02 0.446E-02
DAV: 8 -0.755078685455E+04 0.16085E-04 -0.15910E-04 5320 0.117E-02 0.147E-02
DAV: 9 -0.755078685645E+04 -0.19045E-05 -0.35034E-05 4328 0.476E-03 0.795E-03
DAV: 10 -0.755078685583E+04 0.61755E-06 -0.51719E-06 2824 0.230E-03
448 F= -.75507869E+04 E0= -.75508198E+04 d E =-.516365E-01
trial-energy change: -0.051636 1 .order -0.051479 -0.091103 -0.011855
step: 0.4067(harm= 0.4074) dis= 0.03003 next Energy= -7550.787731 (dE=-0.525E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755078188601E+04 0.49704E-02 -0.44672E+00 4544 0.153E+00 0.454E-01
DAV: 2 -0.755078830996E+04 -0.64239E-02 -0.84497E-02 4856 0.188E-01 0.294E-01
DAV: 3 -0.755078776394E+04 0.54602E-03 -0.20536E-03 5336 0.387E-02 0.164E-01
DAV: 4 -0.755078772551E+04 0.38437E-04 -0.11516E-03 5144 0.296E-02 0.375E-02
DAV: 5 -0.755078772545E+04 0.61758E-07 -0.23940E-04 5256 0.131E-02 0.215E-02
DAV: 6 -0.755078772390E+04 0.15438E-05 -0.56937E-05 4952 0.615E-03 0.112E-02
DAV: 7 -0.755078772277E+04 0.11350E-05 -0.74609E-06 2640 0.261E-03 0.661E-03
DAV: 8 -0.755078772240E+04 0.36263E-06 -0.37304E-06 2560 0.190E-03 0.219E-03
DAV: 9 -0.755078772246E+04 -0.59255E-07 -0.11776E-06 2504 0.886E-04 0.127E-03
DAV: 10 -0.755078772245E+04 0.17608E-07 -0.22041E-07 2472 0.439E-04
449 F= -.75507877E+04 E0= -.75508207E+04 d E =-.525031E-01
curvature: -15.69 expect dE=-0.409E+01 dE for cont linesearch -0.955E-08
trial: gam= 1.00405 g(F)= 0.261E+00 g(S)= 0.000E+00 ort =-0.110E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.202E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755056017752E+04 0.22754E+00 -0.21215E+02 4544 0.105E+01 0.314E+00
DAV: 2 -0.755086784461E+04 -0.30767E+00 -0.40286E+00 4848 0.129E+00 0.204E+00
DAV: 3 -0.755084112554E+04 0.26719E-01 -0.99120E-02 5344 0.268E-01 0.115E+00
DAV: 4 -0.755083850810E+04 0.26174E-02 -0.58557E-02 5096 0.207E-01 0.277E-01
DAV: 5 -0.755083849160E+04 0.16497E-04 -0.14845E-02 5312 0.978E-02 0.162E-01
DAV: 6 -0.755083834065E+04 0.15095E-03 -0.26765E-03 5216 0.480E-02 0.870E-02
DAV: 7 -0.755083828303E+04 0.57624E-04 -0.56287E-04 5080 0.212E-02 0.494E-02
DAV: 8 -0.755083826583E+04 0.17200E-04 -0.16134E-04 5320 0.123E-02 0.224E-02
DAV: 9 -0.755083826353E+04 0.22996E-05 -0.57836E-05 5048 0.716E-03 0.877E-03
DAV: 10 -0.755083826359E+04 -0.66153E-07 -0.10821E-05 3152 0.278E-03
450 F= -.75508383E+04 E0= -.75508711E+04 d E =-.505411E-01
trial-energy change: -0.050541 1 .order -0.050640 -0.093129 -0.008152
step: 0.3915(harm= 0.3915) dis= 0.02942 next Energy= -7550.838754 (dE=-0.510E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755083611429E+04 0.21492E-02 -0.19522E+00 4544 0.101E+00 0.300E-01
DAV: 2 -0.755083890365E+04 -0.27894E-02 -0.36843E-02 4864 0.124E-01 0.195E-01
DAV: 3 -0.755083866570E+04 0.23795E-03 -0.90835E-04 5328 0.259E-02 0.109E-01
DAV: 4 -0.755083864990E+04 0.15805E-04 -0.51769E-04 5160 0.200E-02 0.267E-02
DAV: 5 -0.755083864907E+04 0.83292E-06 -0.10947E-04 5224 0.957E-03 0.160E-02
DAV: 6 -0.755083864708E+04 0.19852E-05 -0.24246E-05 3728 0.477E-03 0.849E-03
DAV: 7 -0.755083864657E+04 0.51153E-06 -0.62622E-06 2584 0.225E-03 0.477E-03
DAV: 8 -0.755083864637E+04 0.20431E-06 -0.19296E-06 2536 0.135E-03 0.231E-03
DAV: 9 -0.755083864630E+04 0.65833E-07 -0.76620E-07 2488 0.869E-04 0.961E-04
DAV: 10 -0.755083864628E+04 0.15367E-07 -0.25319E-07 2464 0.472E-04
451 F= -.75508386E+04 E0= -.75508714E+04 d E =-.509238E-01
curvature: -15.19 expect dE=-0.373E+01 dE for cont linesearch -0.102E-07
trial: gam= 0.94103 g(F)= 0.245E+00 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.364E+00)
search vector abs. value= 0.182E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755062951270E+04 0.20913E+00 -0.19754E+02 4544 0.102E+01 0.303E+00
DAV: 2 -0.755091584003E+04 -0.28633E+00 -0.37422E+00 4832 0.125E+00 0.197E+00
DAV: 3 -0.755089102101E+04 0.24819E-01 -0.92036E-02 5336 0.258E-01 0.111E+00
DAV: 4 -0.755088841081E+04 0.26102E-02 -0.51013E-02 5056 0.196E-01 0.252E-01
DAV: 5 -0.755088850635E+04 -0.95545E-04 -0.10402E-02 5352 0.878E-02 0.142E-01
DAV: 6 -0.755088845444E+04 0.51914E-04 -0.22910E-03 5264 0.405E-02 0.763E-02
DAV: 7 -0.755088840580E+04 0.48636E-04 -0.35329E-04 5080 0.185E-02 0.449E-02
DAV: 8 -0.755088838648E+04 0.19326E-04 -0.13032E-04 5352 0.118E-02 0.177E-02
DAV: 9 -0.755088838718E+04 -0.70609E-06 -0.44706E-05 4896 0.584E-03 0.849E-03
DAV: 10 -0.755088838655E+04 0.63211E-06 -0.70630E-06 2944 0.252E-03
452 F= -.75508884E+04 E0= -.75509210E+04 d E =-.497403E-01
trial-energy change: -0.049740 1 .order -0.049958 -0.089261 -0.010654
step: 0.4144(harm= 0.4134) dis= 0.02944 next Energy= -7550.889122 (dE=-0.505E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755088419722E+04 0.41900E-02 -0.37703E+00 4544 0.140E+00 0.415E-01
DAV: 2 -0.755088959465E+04 -0.53974E-02 -0.71038E-02 4856 0.172E-01 0.271E-01
DAV: 3 -0.755088913503E+04 0.45963E-03 -0.17436E-03 5328 0.357E-02 0.151E-01
DAV: 4 -0.755088910051E+04 0.34518E-04 -0.97897E-04 5136 0.271E-02 0.347E-02
DAV: 5 -0.755088910082E+04 -0.30812E-06 -0.19859E-04 5296 0.123E-02 0.199E-02
DAV: 6 -0.755088909953E+04 0.12829E-05 -0.43661E-05 4688 0.573E-03 0.108E-02
DAV: 7 -0.755088909848E+04 0.10588E-05 -0.69746E-06 2648 0.271E-03 0.638E-03
DAV: 8 -0.755088909801E+04 0.46560E-06 -0.27168E-06 2560 0.181E-03 0.254E-03
DAV: 9 -0.755088909800E+04 0.65193E-08 -0.12677E-06 2504 0.101E-03 0.122E-03
DAV: 10 -0.755088909798E+04 0.21071E-07 -0.31478E-07 2464 0.502E-04
453 F= -.75508891E+04 E0= -.75509217E+04 d E =-.504517E-01
curvature: -15.31 expect dE=-0.385E+01 dE for cont linesearch -0.295E-06
trial: gam= 1.02408 g(F)= 0.251E+00 g(S)= 0.000E+00 ort =-0.592E-03 (trialstep = 0.352E+00)
search vector abs. value= 0.193E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755068026141E+04 0.20884E+00 -0.19708E+02 4544 0.101E+01 0.303E+00
DAV: 2 -0.755096624487E+04 -0.28598E+00 -0.37412E+00 4848 0.125E+00 0.196E+00
DAV: 3 -0.755094183447E+04 0.24410E-01 -0.93185E-02 5328 0.256E-01 0.110E+00
DAV: 4 -0.755093940135E+04 0.24331E-02 -0.49367E-02 5072 0.194E-01 0.252E-01
DAV: 5 -0.755093954403E+04 -0.14268E-03 -0.11133E-02 5288 0.876E-02 0.145E-01
DAV: 6 -0.755093946113E+04 0.82894E-04 -0.25266E-03 5240 0.433E-02 0.802E-02
DAV: 7 -0.755093940522E+04 0.55918E-04 -0.52544E-04 5064 0.210E-02 0.465E-02
DAV: 8 -0.755093938593E+04 0.19288E-04 -0.14313E-04 5352 0.116E-02 0.187E-02
DAV: 9 -0.755093938746E+04 -0.15353E-05 -0.45131E-05 4944 0.573E-03 0.794E-03
DAV: 10 -0.755093938733E+04 0.13271E-06 -0.64193E-06 2912 0.229E-03
454 F= -.75509394E+04 E0= -.75509723E+04 d E =-.502893E-01
trial-energy change: -0.050289 1 .order -0.050182 -0.088280 -0.012084
step: 0.4080(harm= 0.4080) dis= 0.02929 next Energy= -7550.940238 (dE=-0.511E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755093384796E+04 0.55395E-02 -0.49575E+00 4544 0.161E+00 0.478E-01
DAV: 2 -0.755094096048E+04 -0.71125E-02 -0.93676E-02 4880 0.197E-01 0.310E-01
DAV: 3 -0.755094036183E+04 0.59865E-03 -0.23138E-03 5344 0.407E-02 0.172E-01
DAV: 4 -0.755094031963E+04 0.42198E-04 -0.12330E-03 5080 0.306E-02 0.392E-02
DAV: 5 -0.755094032191E+04 -0.22849E-05 -0.25771E-04 5248 0.138E-02 0.227E-02
DAV: 6 -0.755094031979E+04 0.21272E-05 -0.55930E-05 4984 0.671E-03 0.125E-02
DAV: 7 -0.755094031841E+04 0.13774E-05 -0.10950E-05 2784 0.325E-03 0.733E-03
DAV: 8 -0.755094031794E+04 0.46380E-06 -0.35241E-06 2560 0.195E-03 0.307E-03
DAV: 9 -0.755094031798E+04 -0.37340E-07 -0.14699E-06 2512 0.107E-03 0.124E-03
DAV: 10 -0.755094031799E+04 -0.10914E-07 -0.34989E-07 2472 0.483E-04
455 F= -.75509403E+04 E0= -.75509733E+04 d E =-.512200E-01
curvature: -15.70 expect dE=-0.394E+01 dE for cont linesearch -0.455E-06
trial: gam= 1.00127 g(F)= 0.251E+00 g(S)= 0.000E+00 ort =-0.748E-03 (trialstep = 0.358E+00)
search vector abs. value= 0.196E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755072238595E+04 0.21793E+00 -0.20558E+02 4544 0.104E+01 0.309E+00
DAV: 2 -0.755101960588E+04 -0.29722E+00 -0.38948E+00 4864 0.127E+00 0.201E+00
DAV: 3 -0.755099355897E+04 0.26047E-01 -0.95623E-02 5328 0.263E-01 0.113E+00
DAV: 4 -0.755099092864E+04 0.26303E-02 -0.54067E-02 5072 0.201E-01 0.263E-01
DAV: 5 -0.755099100564E+04 -0.77004E-04 -0.11863E-02 5272 0.916E-02 0.150E-01
DAV: 6 -0.755099091290E+04 0.92748E-04 -0.25735E-03 5232 0.437E-02 0.790E-02
DAV: 7 -0.755099086721E+04 0.45688E-04 -0.46342E-04 5088 0.186E-02 0.451E-02
DAV: 8 -0.755099085133E+04 0.15876E-04 -0.14471E-04 5360 0.112E-02 0.150E-02
DAV: 9 -0.755099085357E+04 -0.22344E-05 -0.36967E-05 4408 0.503E-03 0.793E-03
DAV: 10 -0.755099085303E+04 0.54121E-06 -0.46793E-06 2768 0.219E-03
456 F= -.75509909E+04 E0= -.75510239E+04 d E =-.505350E-01
trial-energy change: -0.050535 1 .order -0.050609 -0.089627 -0.011590
step: 0.4109(harm= 0.4109) dis= 0.02867 next Energy= -7550.991787 (dE=-0.515E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755098582729E+04 0.50263E-02 -0.45355E+00 4544 0.154E+00 0.456E-01
DAV: 2 -0.755099230030E+04 -0.64730E-02 -0.85408E-02 4864 0.188E-01 0.298E-01
DAV: 3 -0.755099174280E+04 0.55750E-03 -0.20978E-03 5336 0.392E-02 0.166E-01
DAV: 4 -0.755099170304E+04 0.39759E-04 -0.11880E-03 5112 0.298E-02 0.387E-02
DAV: 5 -0.755099170330E+04 -0.26650E-06 -0.24816E-04 5216 0.136E-02 0.221E-02
DAV: 6 -0.755099170132E+04 0.19847E-05 -0.56945E-05 5008 0.641E-03 0.117E-02
DAV: 7 -0.755099170014E+04 0.11740E-05 -0.88201E-06 2656 0.275E-03 0.677E-03
DAV: 8 -0.755099169975E+04 0.39910E-06 -0.34673E-06 2568 0.185E-03 0.227E-03
DAV: 9 -0.755099169978E+04 -0.36060E-07 -0.12249E-06 2512 0.931E-04 0.123E-03
DAV: 10 -0.755099169976E+04 0.22439E-07 -0.24461E-07 2472 0.445E-04
457 F= -.75509917E+04 E0= -.75510247E+04 d E =-.513818E-01
curvature: -16.07 expect dE=-0.416E+01 dE for cont linesearch -0.257E-07
trial: gam= 1.02751 g(F)= 0.259E+00 g(S)= 0.000E+00 ort =-0.177E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.209E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755077796415E+04 0.21374E+00 -0.20332E+02 4544 0.103E+01 0.307E+00
DAV: 2 -0.755107053433E+04 -0.29257E+00 -0.38385E+00 4840 0.126E+00 0.200E+00
DAV: 3 -0.755104447095E+04 0.26063E-01 -0.95539E-02 5344 0.263E-01 0.113E+00
DAV: 4 -0.755104194177E+04 0.25292E-02 -0.60480E-02 5096 0.205E-01 0.277E-01
DAV: 5 -0.755104186206E+04 0.79713E-04 -0.19228E-02 5264 0.999E-02 0.165E-01
DAV: 6 -0.755104165460E+04 0.20745E-03 -0.26607E-03 5160 0.488E-02 0.867E-02
DAV: 7 -0.755104160395E+04 0.50651E-04 -0.62146E-04 5160 0.215E-02 0.486E-02
DAV: 8 -0.755104158865E+04 0.15300E-04 -0.15847E-04 5280 0.124E-02 0.230E-02
DAV: 9 -0.755104158533E+04 0.33215E-05 -0.56957E-05 5160 0.726E-03 0.886E-03
DAV: 10 -0.755104158536E+04 -0.33178E-07 -0.11431E-05 3240 0.293E-03
458 F= -.75510416E+04 E0= -.75510744E+04 d E =-.498856E-01
trial-energy change: -0.049886 1 .order -0.050152 -0.089092 -0.011212
step: 0.3954(harm= 0.3942) dis= 0.02748 next Energy= -7551.042411 (dE=-0.507E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755103671191E+04 0.48734E-02 -0.44206E+00 4544 0.152E+00 0.449E-01
DAV: 2 -0.755104297955E+04 -0.62676E-02 -0.82860E-02 4848 0.186E-01 0.295E-01
DAV: 3 -0.755104242977E+04 0.54978E-03 -0.20368E-03 5336 0.390E-02 0.164E-01
DAV: 4 -0.755104239229E+04 0.37472E-04 -0.11653E-03 5144 0.303E-02 0.410E-02
DAV: 5 -0.755104238896E+04 0.33353E-05 -0.25860E-04 5216 0.150E-02 0.250E-02
DAV: 6 -0.755104238316E+04 0.57997E-05 -0.58133E-05 5064 0.741E-03 0.130E-02
DAV: 7 -0.755104238189E+04 0.12694E-05 -0.13041E-05 2960 0.324E-03 0.725E-03
DAV: 8 -0.755104238149E+04 0.39575E-06 -0.39217E-06 2584 0.202E-03 0.347E-03
DAV: 9 -0.755104238136E+04 0.13501E-06 -0.16196E-06 2536 0.127E-03 0.139E-03
DAV: 10 -0.755104238135E+04 0.12456E-07 -0.51719E-07 2488 0.661E-04
459 F= -.75510424E+04 E0= -.75510751E+04 d E =-.506816E-01
curvature: -15.96 expect dE=-0.380E+01 dE for cont linesearch -0.449E-06
trial: gam= 0.91813 g(F)= 0.238E+00 g(S)= 0.000E+00 ort =-0.768E-03 (trialstep = 0.355E+00)
search vector abs. value= 0.179E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755084745144E+04 0.19493E+00 -0.18521E+02 4544 0.983E+00 0.294E+00
DAV: 2 -0.755111458874E+04 -0.26714E+00 -0.35041E+00 4832 0.121E+00 0.190E+00
DAV: 3 -0.755109129840E+04 0.23290E-01 -0.87110E-02 5320 0.248E-01 0.106E+00
DAV: 4 -0.755108900309E+04 0.22953E-02 -0.46735E-02 5096 0.188E-01 0.245E-01
DAV: 5 -0.755108909167E+04 -0.88576E-04 -0.10174E-02 5280 0.847E-02 0.140E-01
DAV: 6 -0.755108902108E+04 0.70590E-04 -0.22384E-03 5240 0.407E-02 0.753E-02
DAV: 7 -0.755108896822E+04 0.52855E-04 -0.36509E-04 5088 0.179E-02 0.439E-02
DAV: 8 -0.755108895206E+04 0.16159E-04 -0.13004E-04 5368 0.116E-02 0.179E-02
DAV: 9 -0.755108895181E+04 0.25250E-06 -0.41391E-05 4704 0.608E-03 0.835E-03
DAV: 10 -0.755108895125E+04 0.56165E-06 -0.74789E-06 2984 0.263E-03
460 F= -.75510890E+04 E0= -.75511214E+04 d E =-.465699E-01
trial-energy change: -0.046570 1 .order -0.046474 -0.084116 -0.008833
step: 0.3964(harm= 0.3964) dis= 0.02497 next Energy= -7551.089374 (dE=-0.470E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755108614707E+04 0.28047E-02 -0.25495E+00 4544 0.115E+00 0.342E-01
DAV: 2 -0.755108977998E+04 -0.36329E-02 -0.48010E-02 4832 0.141E-01 0.222E-01
DAV: 3 -0.755108946880E+04 0.31118E-03 -0.11908E-03 5320 0.292E-02 0.123E-01
DAV: 4 -0.755108944553E+04 0.23271E-04 -0.64263E-04 5176 0.222E-02 0.286E-02
DAV: 5 -0.755108944570E+04 -0.17264E-06 -0.13591E-04 5216 0.101E-02 0.166E-02
DAV: 6 -0.755108944430E+04 0.13995E-05 -0.30180E-05 4056 0.489E-03 0.895E-03
DAV: 7 -0.755108944348E+04 0.82550E-06 -0.54882E-06 2608 0.233E-03 0.528E-03
DAV: 8 -0.755108944304E+04 0.43566E-06 -0.19591E-06 2560 0.163E-03 0.232E-03
DAV: 9 -0.755108944293E+04 0.11013E-06 -0.99105E-07 2528 0.108E-03 0.114E-03
DAV: 10 -0.755108944287E+04 0.61118E-07 -0.38054E-07 2464 0.650E-04
461 F= -.75510894E+04 E0= -.75511217E+04 d E =-.470615E-01
curvature: -14.96 expect dE=-0.341E+01 dE for cont linesearch -0.454E-06
trial: gam= 0.95750 g(F)= 0.228E+00 g(S)= 0.000E+00 ort =-0.737E-03 (trialstep = 0.363E+00)
search vector abs. value= 0.166E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755090000231E+04 0.18944E+00 -0.17969E+02 4544 0.968E+00 0.289E+00
DAV: 2 -0.755115884333E+04 -0.25884E+00 -0.33995E+00 4840 0.119E+00 0.188E+00
DAV: 3 -0.755113609277E+04 0.22751E-01 -0.83896E-02 5328 0.246E-01 0.106E+00
DAV: 4 -0.755113376337E+04 0.23294E-02 -0.47139E-02 5080 0.187E-01 0.246E-01
DAV: 5 -0.755113383631E+04 -0.72939E-04 -0.10329E-02 5288 0.857E-02 0.139E-01
DAV: 6 -0.755113376253E+04 0.73777E-04 -0.21938E-03 5248 0.418E-02 0.758E-02
DAV: 7 -0.755113371432E+04 0.48214E-04 -0.46268E-04 5048 0.196E-02 0.441E-02
DAV: 8 -0.755113369418E+04 0.20138E-04 -0.12078E-04 5384 0.118E-02 0.180E-02
DAV: 9 -0.755113369279E+04 0.13866E-05 -0.47085E-05 5128 0.643E-03 0.841E-03
DAV: 10 -0.755113369113E+04 0.16641E-05 -0.92136E-06 3088 0.313E-03
462 F= -.75511337E+04 E0= -.75511657E+04 d E =-.442483E-01
trial-energy change: -0.044248 1 .order -0.044390 -0.082602 -0.006177
step: 0.3928(harm= 0.3925) dis= 0.02339 next Energy= -7551.133944 (dE=-0.445E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755113237710E+04 0.13157E-02 -0.12025E+00 4544 0.792E-01 0.235E-01
DAV: 2 -0.755113408297E+04 -0.17059E-02 -0.22607E-02 4856 0.970E-02 0.153E-01
DAV: 3 -0.755113393351E+04 0.14947E-03 -0.55867E-04 5328 0.204E-02 0.852E-02
DAV: 4 -0.755113391917E+04 0.14337E-04 -0.31255E-04 5216 0.160E-02 0.200E-02
DAV: 5 -0.755113391887E+04 0.29695E-06 -0.72740E-05 5240 0.754E-03 0.117E-02
DAV: 6 -0.755113391730E+04 0.15737E-05 -0.14532E-05 3152 0.384E-03 0.636E-03
DAV: 7 -0.755113391629E+04 0.10074E-05 -0.43820E-06 2712 0.227E-03 0.394E-03
DAV: 8 -0.755113391508E+04 0.12158E-05 -0.12503E-06 3016 0.217E-03 0.224E-03
DAV: 9 -0.755113391410E+04 0.97585E-06 -0.15336E-06 2768 0.205E-03 0.163E-03
DAV: 10 -0.755113391336E+04 0.74093E-06 -0.13140E-06 2880 0.185E-03
463 F= -.75511339E+04 E0= -.75511655E+04 d E =-.444705E-01
curvature: -14.34 expect dE=-0.317E+01 dE for cont linesearch -0.489E-06
trial: gam= 0.96391 g(F)= 0.221E+00 g(S)= 0.000E+00 ort =-0.753E-03 (trialstep = 0.369E+00)
search vector abs. value= 0.157E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755095252890E+04 0.18139E+00 -0.17466E+02 4544 0.954E+00 0.284E+00
DAV: 2 -0.755120347857E+04 -0.25095E+00 -0.32935E+00 4840 0.117E+00 0.186E+00
DAV: 3 -0.755118104151E+04 0.22437E-01 -0.80829E-02 5336 0.244E-01 0.105E+00
DAV: 4 -0.755117869475E+04 0.23468E-02 -0.46426E-02 5056 0.186E-01 0.244E-01
DAV: 5 -0.755117875238E+04 -0.57634E-04 -0.99727E-03 5312 0.858E-02 0.140E-01
DAV: 6 -0.755117866270E+04 0.89680E-04 -0.21095E-03 5232 0.407E-02 0.749E-02
DAV: 7 -0.755117861693E+04 0.45772E-04 -0.37136E-04 5080 0.177E-02 0.424E-02
DAV: 8 -0.755117860054E+04 0.16389E-04 -0.11734E-04 5400 0.113E-02 0.174E-02
DAV: 9 -0.755117859845E+04 0.20867E-05 -0.41112E-05 4736 0.640E-03 0.825E-03
DAV: 10 -0.755117859685E+04 0.16000E-05 -0.82731E-06 3056 0.316E-03
464 F= -.75511786E+04 E0= -.75512106E+04 d E =-.446835E-01
trial-energy change: -0.044683 1 .order -0.044848 -0.081180 -0.008517
step: 0.4130(harm= 0.4123) dis= 0.02343 next Energy= -7551.179103 (dE=-0.452E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755117591371E+04 0.26847E-02 -0.24742E+00 4544 0.114E+00 0.336E-01
DAV: 2 -0.755117942237E+04 -0.35087E-02 -0.46419E-02 4864 0.139E-01 0.220E-01
DAV: 3 -0.755117911287E+04 0.30950E-03 -0.11425E-03 5328 0.292E-02 0.123E-01
DAV: 4 -0.755117908619E+04 0.26679E-04 -0.65394E-04 5168 0.224E-02 0.289E-02
DAV: 5 -0.755117908563E+04 0.56604E-06 -0.14113E-04 5264 0.106E-02 0.171E-02
DAV: 6 -0.755117908336E+04 0.22712E-05 -0.30992E-05 4280 0.526E-03 0.924E-03
DAV: 7 -0.755117908215E+04 0.12066E-05 -0.60233E-06 2760 0.259E-03 0.537E-03
DAV: 8 -0.755117908110E+04 0.10516E-05 -0.19814E-06 2944 0.227E-03 0.257E-03
DAV: 9 -0.755117908062E+04 0.47518E-06 -0.18899E-06 2680 0.164E-03 0.154E-03
DAV: 10 -0.755117908027E+04 0.34992E-06 -0.77615E-07 2584 0.122E-03
465 F= -.75511791E+04 E0= -.75512114E+04 d E =-.451669E-01
curvature: -14.68 expect dE=-0.333E+01 dE for cont linesearch -0.129E-06
trial: gam= 1.02219 g(F)= 0.227E+00 g(S)= 0.000E+00 ort =-0.371E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.166E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755099800967E+04 0.18107E+00 -0.17405E+02 4544 0.952E+00 0.284E+00
DAV: 2 -0.755124900668E+04 -0.25100E+00 -0.32925E+00 4848 0.117E+00 0.184E+00
DAV: 3 -0.755122697931E+04 0.22027E-01 -0.82122E-02 5344 0.240E-01 0.103E+00
DAV: 4 -0.755122490404E+04 0.20753E-02 -0.48073E-02 5080 0.186E-01 0.248E-01
DAV: 5 -0.755122492548E+04 -0.21438E-04 -0.15140E-02 5248 0.887E-02 0.149E-01
DAV: 6 -0.755122475167E+04 0.17381E-03 -0.20790E-03 5200 0.434E-02 0.789E-02
DAV: 7 -0.755122470595E+04 0.45719E-04 -0.51908E-04 5184 0.194E-02 0.444E-02
DAV: 8 -0.755122469107E+04 0.14878E-04 -0.12613E-04 5280 0.111E-02 0.211E-02
DAV: 9 -0.755122468795E+04 0.31235E-05 -0.46303E-05 4880 0.679E-03 0.814E-03
DAV: 10 -0.755122468771E+04 0.23330E-06 -0.10475E-05 3184 0.298E-03
466 F= -.75512247E+04 E0= -.75512565E+04 d E =-.456074E-01
trial-energy change: -0.045607 1 .order -0.045505 -0.080839 -0.010171
step: 0.4080(harm= 0.4080) dis= 0.02433 next Energy= -7551.225318 (dE=-0.462E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755122074109E+04 0.39469E-02 -0.36062E+00 4544 0.137E+00 0.407E-01
DAV: 2 -0.755122587525E+04 -0.51342E-02 -0.67893E-02 4800 0.168E-01 0.264E-01
DAV: 3 -0.755122543360E+04 0.44165E-03 -0.16786E-03 5336 0.348E-02 0.146E-01
DAV: 4 -0.755122540282E+04 0.30780E-04 -0.90213E-04 5120 0.272E-02 0.358E-02
DAV: 5 -0.755122540195E+04 0.87236E-06 -0.21229E-04 5232 0.132E-02 0.222E-02
DAV: 6 -0.755122539691E+04 0.50367E-05 -0.44319E-05 4720 0.652E-03 0.116E-02
DAV: 7 -0.755122539536E+04 0.15551E-05 -0.11038E-05 2936 0.318E-03 0.657E-03
DAV: 8 -0.755122539432E+04 0.10355E-05 -0.33334E-06 2856 0.233E-03 0.332E-03
DAV: 9 -0.755122539370E+04 0.62113E-06 -0.20165E-06 2736 0.187E-03 0.179E-03
DAV: 10 -0.755122539326E+04 0.43953E-06 -0.10699E-06 2624 0.143E-03
467 F= -.75512254E+04 E0= -.75512569E+04 d E =-.463130E-01
curvature: -14.94 expect dE=-0.335E+01 dE for cont linesearch -0.374E-06
trial: gam= 0.99354 g(F)= 0.224E+00 g(S)= 0.000E+00 ort =-0.645E-03 (trialstep = 0.367E+00)
search vector abs. value= 0.166E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755103038785E+04 0.19501E+00 -0.18322E+02 4544 0.977E+00 0.292E+00
DAV: 2 -0.755129454655E+04 -0.26416E+00 -0.34670E+00 4856 0.120E+00 0.189E+00
DAV: 3 -0.755127125979E+04 0.23287E-01 -0.85635E-02 5344 0.247E-01 0.106E+00
DAV: 4 -0.755126879681E+04 0.24630E-02 -0.46705E-02 5056 0.189E-01 0.242E-01
DAV: 5 -0.755126890586E+04 -0.10905E-03 -0.98822E-03 5280 0.841E-02 0.137E-01
DAV: 6 -0.755126884359E+04 0.62273E-04 -0.22199E-03 5264 0.400E-02 0.724E-02
DAV: 7 -0.755126879521E+04 0.48374E-04 -0.36247E-04 5128 0.179E-02 0.425E-02
DAV: 8 -0.755126877146E+04 0.23755E-04 -0.12188E-04 5448 0.129E-02 0.168E-02
DAV: 9 -0.755126876742E+04 0.40438E-05 -0.51153E-05 5280 0.711E-03 0.947E-03
DAV: 10 -0.755126876346E+04 0.39526E-05 -0.11506E-05 3424 0.389E-03
468 F= -.75512688E+04 E0= -.75512996E+04 d E =-.433702E-01
trial-energy change: -0.043370 1 .order -0.043505 -0.081961 -0.005048
step: 0.3908(harm= 0.3908) dis= 0.02404 next Energy= -7551.269064 (dE=-0.437E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755126789856E+04 0.86885E-03 -0.78915E-01 4544 0.641E-01 0.190E-01
DAV: 2 -0.755126901848E+04 -0.11199E-02 -0.14858E-02 4896 0.786E-02 0.124E-01
DAV: 3 -0.755126891743E+04 0.10105E-03 -0.36415E-04 5360 0.168E-02 0.687E-02
DAV: 4 -0.755126890244E+04 0.14987E-04 -0.19906E-04 5248 0.140E-02 0.158E-02
DAV: 5 -0.755126890155E+04 0.89317E-06 -0.59774E-05 5224 0.700E-03 0.991E-03
DAV: 6 -0.755126889899E+04 0.25547E-05 -0.11403E-05 2992 0.365E-03 0.543E-03
DAV: 7 -0.755126889678E+04 0.22101E-05 -0.27931E-06 3056 0.268E-03 0.358E-03
DAV: 8 -0.755126889410E+04 0.26770E-05 -0.15821E-06 2992 0.322E-03 0.254E-03
DAV: 9 -0.755126889198E+04 0.21264E-05 -0.36147E-06 3248 0.315E-03 0.220E-03
DAV: 10 -0.755126888977E+04 0.22082E-05 -0.13803E-06 3072 0.338E-03
469 F= -.75512689E+04 E0= -.75512991E+04 d E =-.434965E-01
curvature: -14.52 expect dE=-0.309E+01 dE for cont linesearch -0.140E-06
trial: gam= 0.94420 g(F)= 0.213E+00 g(S)= 0.000E+00 ort =-0.400E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.150E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755109284604E+04 0.17605E+00 -0.16883E+02 4544 0.938E+00 0.279E+00
DAV: 2 -0.755133537078E+04 -0.24252E+00 -0.31859E+00 4832 0.115E+00 0.183E+00
DAV: 3 -0.755131367173E+04 0.21699E-01 -0.78406E-02 5344 0.240E-01 0.103E+00
DAV: 4 -0.755131129705E+04 0.23747E-02 -0.45220E-02 5072 0.183E-01 0.237E-01
DAV: 5 -0.755131133665E+04 -0.39602E-04 -0.91534E-03 5304 0.833E-02 0.134E-01
DAV: 6 -0.755131128649E+04 0.50155E-04 -0.21161E-03 5256 0.398E-02 0.716E-02
DAV: 7 -0.755131124100E+04 0.45493E-04 -0.37441E-04 5112 0.192E-02 0.425E-02
DAV: 8 -0.755131121485E+04 0.26153E-04 -0.11992E-04 5464 0.123E-02 0.168E-02
DAV: 9 -0.755131120846E+04 0.63874E-05 -0.43794E-05 5224 0.759E-03 0.907E-03
DAV: 10 -0.755131120392E+04 0.45431E-05 -0.16924E-05 3856 0.453E-03
470 F= -.75513112E+04 E0= -.75513427E+04 d E =-.423141E-01
trial-energy change: -0.042314 1 .order -0.042437 -0.078869 -0.006006
step: 0.4022(harm= 0.4022) dis= 0.02404 next Energy= -7551.311575 (dE=-0.427E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755130998143E+04 0.12270E-02 -0.11472E+00 4544 0.773E-01 0.229E-01
DAV: 2 -0.755131160151E+04 -0.16201E-02 -0.21560E-02 4872 0.949E-02 0.150E-01
DAV: 3 -0.755131145328E+04 0.14822E-03 -0.53853E-04 5352 0.205E-02 0.839E-02
DAV: 4 -0.755131142867E+04 0.24610E-04 -0.30219E-04 5248 0.169E-02 0.199E-02
DAV: 5 -0.755131142553E+04 0.31407E-05 -0.85534E-05 5408 0.886E-03 0.125E-02
DAV: 6 -0.755131142102E+04 0.45108E-05 -0.18879E-05 3408 0.494E-03 0.718E-03
DAV: 7 -0.755131141704E+04 0.39825E-05 -0.52679E-06 3192 0.373E-03 0.511E-03
DAV: 8 -0.755131141192E+04 0.51202E-05 -0.28592E-06 3224 0.415E-03 0.368E-03
DAV: 9 -0.755131140672E+04 0.51956E-05 -0.47014E-06 3408 0.473E-03 0.327E-03
DAV: 10 -0.755131139969E+04 0.70340E-05 -0.30014E-06 3472 0.640E-03
471 F= -.75513114E+04 E0= -.75513437E+04 d E =-.425099E-01
curvature: -14.23 expect dE=-0.305E+01 dE for cont linesearch -0.803E-08
trial: gam= 0.99926 g(F)= 0.214E+00 g(S)= 0.000E+00 ort =-0.920E-04 (trialstep = 0.373E+00)
search vector abs. value= 0.152E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755112980038E+04 0.18161E+00 -0.17352E+02 4544 0.950E+00 0.284E+00
DAV: 2 -0.755137992693E+04 -0.25013E+00 -0.32809E+00 4824 0.117E+00 0.183E+00
DAV: 3 -0.755135792731E+04 0.22000E-01 -0.81468E-02 5352 0.240E-01 0.103E+00
DAV: 4 -0.755135577229E+04 0.21550E-02 -0.46178E-02 5056 0.184E-01 0.245E-01
DAV: 5 -0.755135582505E+04 -0.52755E-04 -0.12927E-02 5280 0.867E-02 0.145E-01
DAV: 6 -0.755135568036E+04 0.14469E-03 -0.20964E-03 5216 0.426E-02 0.771E-02
DAV: 7 -0.755135563454E+04 0.45814E-04 -0.47103E-04 5120 0.189E-02 0.438E-02
DAV: 8 -0.755135562002E+04 0.14524E-04 -0.12063E-04 5304 0.110E-02 0.205E-02
DAV: 9 -0.755135561746E+04 0.25534E-05 -0.44709E-05 4832 0.665E-03 0.807E-03
DAV: 10 -0.755135561737E+04 0.93976E-07 -0.98318E-06 3072 0.280E-03
472 F= -.75513556E+04 E0= -.75513875E+04 d E =-.442177E-01
trial-energy change: -0.044218 1 .order -0.044112 -0.079826 -0.008399
step: 0.4168(harm= 0.4168) dis= 0.02541 next Energy= -7551.356006 (dE=-0.446E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755135299810E+04 0.26194E-02 -0.23994E+00 4544 0.112E+00 0.332E-01
DAV: 2 -0.755135641035E+04 -0.34122E-02 -0.45172E-02 4816 0.137E-01 0.215E-01
DAV: 3 -0.755135611743E+04 0.29291E-03 -0.11215E-03 5336 0.284E-02 0.119E-01
DAV: 4 -0.755135609510E+04 0.22333E-04 -0.60329E-04 5128 0.220E-02 0.288E-02
DAV: 5 -0.755135609474E+04 0.36057E-06 -0.13905E-04 5264 0.105E-02 0.176E-02
DAV: 6 -0.755135609176E+04 0.29808E-05 -0.28966E-05 3936 0.524E-03 0.928E-03
DAV: 7 -0.755135609077E+04 0.98773E-06 -0.75309E-06 2696 0.265E-03 0.530E-03
DAV: 8 -0.755135609007E+04 0.70420E-06 -0.23316E-06 2800 0.191E-03 0.275E-03
DAV: 9 -0.755135608962E+04 0.44439E-06 -0.13627E-06 2680 0.156E-03 0.149E-03
DAV: 10 -0.755135608932E+04 0.29904E-06 -0.82076E-07 2592 0.119E-03
473 F= -.75513561E+04 E0= -.75513877E+04 d E =-.446896E-01
curvature: -14.81 expect dE=-0.329E+01 dE for cont linesearch -0.448E-06
trial: gam= 1.04154 g(F)= 0.222E+00 g(S)= 0.000E+00 ort =-0.678E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.167E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755118403897E+04 0.17205E+00 -0.16510E+02 4544 0.927E+00 0.277E+00
DAV: 2 -0.755142220119E+04 -0.23816E+00 -0.31237E+00 4800 0.114E+00 0.179E+00
DAV: 3 -0.755140115857E+04 0.21043E-01 -0.77318E-02 5336 0.234E-01 0.100E+00
DAV: 4 -0.755139901359E+04 0.21450E-02 -0.42348E-02 5072 0.180E-01 0.235E-01
DAV: 5 -0.755139907548E+04 -0.61895E-04 -0.10219E-02 5328 0.838E-02 0.139E-01
DAV: 6 -0.755139894875E+04 0.12673E-03 -0.20366E-03 5224 0.414E-02 0.740E-02
DAV: 7 -0.755139888827E+04 0.60475E-04 -0.41175E-04 5280 0.190E-02 0.427E-02
DAV: 8 -0.755139885205E+04 0.36229E-04 -0.11949E-04 5544 0.134E-02 0.191E-02
DAV: 9 -0.755139883686E+04 0.15182E-04 -0.56276E-05 5400 0.962E-03 0.101E-02
DAV: 10 -0.755139882733E+04 0.95356E-05 -0.25170E-05 4352 0.615E-03
474 F= -.75513988E+04 E0= -.75514286E+04 d E =-.427380E-01
trial-energy change: -0.042738 1 .order -0.042870 -0.076790 -0.008950
step: 0.3936(harm= 0.3930) dis= 0.02527 next Energy= -7551.399425 (dE=-0.433E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755139560215E+04 0.32347E-02 -0.29510E+00 4544 0.124E+00 0.368E-01
DAV: 2 -0.755139979504E+04 -0.41929E-02 -0.55578E-02 4856 0.152E-01 0.239E-01
DAV: 3 -0.755139942231E+04 0.37273E-03 -0.13743E-03 5352 0.321E-02 0.132E-01
DAV: 4 -0.755139937733E+04 0.44979E-04 -0.73304E-04 5216 0.259E-02 0.312E-02
DAV: 5 -0.755139937637E+04 0.95999E-06 -0.19988E-04 5376 0.128E-02 0.196E-02
DAV: 6 -0.755139936998E+04 0.63898E-05 -0.43286E-05 4856 0.651E-03 0.108E-02
DAV: 7 -0.755139936553E+04 0.44573E-05 -0.84404E-06 3152 0.389E-03 0.662E-03
DAV: 8 -0.755139936023E+04 0.52945E-05 -0.30551E-06 3368 0.439E-03 0.365E-03
DAV: 9 -0.755139935714E+04 0.30942E-05 -0.66164E-06 3336 0.383E-03 0.291E-03
DAV: 10 -0.755139935446E+04 0.26753E-05 -0.28977E-06 3104 0.353E-03
475 F= -.75513994E+04 E0= -.75514282E+04 d E =-.432651E-01
curvature: -14.86 expect dE=-0.316E+01 dE for cont linesearch -0.165E-06
trial: gam= 0.94709 g(F)= 0.213E+00 g(S)= 0.000E+00 ort =-0.431E-03 (trialstep = 0.356E+00)
search vector abs. value= 0.152E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755123674715E+04 0.16261E+00 -0.15689E+02 4544 0.904E+00 0.269E+00
DAV: 2 -0.755146255160E+04 -0.22580E+00 -0.29639E+00 4808 0.111E+00 0.176E+00
DAV: 3 -0.755144224066E+04 0.20311E-01 -0.72858E-02 5368 0.231E-01 0.993E-01
DAV: 4 -0.755144006547E+04 0.21752E-02 -0.42117E-02 5072 0.175E-01 0.227E-01
DAV: 5 -0.755144008529E+04 -0.19827E-04 -0.82229E-03 5336 0.785E-02 0.126E-01
DAV: 6 -0.755144006111E+04 0.24186E-04 -0.20016E-03 5256 0.364E-02 0.652E-02
DAV: 7 -0.755144002490E+04 0.36208E-04 -0.27762E-04 5176 0.163E-02 0.381E-02
DAV: 8 -0.755144000996E+04 0.14935E-04 -0.10943E-04 5360 0.111E-02 0.148E-02
DAV: 9 -0.755144000847E+04 0.14919E-05 -0.31897E-05 4544 0.563E-03 0.821E-03
DAV: 10 -0.755144000654E+04 0.19289E-05 -0.83337E-06 3080 0.314E-03
476 F= -.75514400E+04 E0= -.75514702E+04 d E =-.406521E-01
trial-energy change: -0.040652 1 .order -0.040706 -0.075611 -0.005801
step: 0.3861(harm= 0.3861) dis= 0.02355 next Energy= -7551.440301 (dE=-0.409E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755143885367E+04 0.11548E-02 -0.10832E+00 4544 0.752E-01 0.222E-01
DAV: 2 -0.755144039299E+04 -0.15393E-02 -0.20382E-02 4848 0.922E-02 0.146E-01
DAV: 3 -0.755144025659E+04 0.13640E-03 -0.50318E-04 5360 0.195E-02 0.815E-02
DAV: 4 -0.755144024198E+04 0.14606E-04 -0.28984E-04 5248 0.151E-02 0.189E-02
DAV: 5 -0.755144024097E+04 0.10093E-05 -0.62703E-05 5032 0.725E-03 0.109E-02
DAV: 6 -0.755144023967E+04 0.13061E-05 -0.14523E-05 3096 0.373E-03 0.568E-03
DAV: 7 -0.755144023873E+04 0.93851E-06 -0.32977E-06 2712 0.226E-03 0.364E-03
DAV: 8 -0.755144023756E+04 0.11696E-05 -0.12084E-06 2976 0.212E-03 0.197E-03
DAV: 9 -0.755144023668E+04 0.88062E-06 -0.12854E-06 2696 0.200E-03 0.153E-03
DAV: 10 -0.755144023595E+04 0.72495E-06 -0.11149E-06 2944 0.185E-03
477 F= -.75514402E+04 E0= -.75514709E+04 d E =-.408815E-01
curvature: -13.85 expect dE=-0.266E+01 dE for cont linesearch -0.308E-08
trial: gam= 0.89862 g(F)= 0.192E+00 g(S)= 0.000E+00 ort = 0.581E-04 (trialstep = 0.362E+00)
search vector abs. value= 0.125E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755130348198E+04 0.13675E+00 -0.13401E+02 4544 0.836E+00 0.249E+00
DAV: 2 -0.755149775756E+04 -0.19428E+00 -0.25454E+00 4808 0.103E+00 0.162E+00
DAV: 3 -0.755148061314E+04 0.17144E-01 -0.63280E-02 5352 0.211E-01 0.904E-01
DAV: 4 -0.755147886938E+04 0.17438E-02 -0.33793E-02 5112 0.161E-01 0.209E-01
DAV: 5 -0.755147893782E+04 -0.68442E-04 -0.72416E-03 5280 0.732E-02 0.123E-01
DAV: 6 -0.755147886777E+04 0.70048E-04 -0.16359E-03 5264 0.365E-02 0.661E-02
DAV: 7 -0.755147882819E+04 0.39576E-04 -0.30795E-04 5080 0.163E-02 0.383E-02
DAV: 8 -0.755147881310E+04 0.15095E-04 -0.92856E-05 5344 0.103E-02 0.164E-02
DAV: 9 -0.755147881134E+04 0.17625E-05 -0.34796E-05 4424 0.595E-03 0.713E-03
DAV: 10 -0.755147881015E+04 0.11909E-05 -0.80353E-06 2976 0.312E-03
478 F= -.75514788E+04 E0= -.75515103E+04 d E =-.385742E-01
trial-energy change: -0.038574 1 .order -0.038476 -0.069749 -0.007204
step: 0.4042(harm= 0.4042) dis= 0.02231 next Energy= -7551.479127 (dE=-0.389E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755147690014E+04 0.19112E-02 -0.17777E+00 4544 0.963E-01 0.285E-01
DAV: 2 -0.755147944634E+04 -0.25462E-02 -0.33643E-02 4816 0.118E-01 0.186E-01
DAV: 3 -0.755147922717E+04 0.21917E-03 -0.84090E-04 5352 0.246E-02 0.103E-01
DAV: 4 -0.755147920657E+04 0.20591E-04 -0.44792E-04 5224 0.190E-02 0.243E-02
DAV: 5 -0.755147920636E+04 0.21677E-06 -0.10298E-04 5216 0.898E-03 0.147E-02
DAV: 6 -0.755147920420E+04 0.21580E-05 -0.22273E-05 3600 0.479E-03 0.794E-03
DAV: 7 -0.755147920308E+04 0.11227E-05 -0.59193E-06 2800 0.261E-03 0.473E-03
DAV: 8 -0.755147920187E+04 0.12099E-05 -0.17473E-06 2912 0.228E-03 0.260E-03
DAV: 9 -0.755147920097E+04 0.90082E-06 -0.16736E-06 2848 0.205E-03 0.168E-03
DAV: 10 -0.755147920031E+04 0.65766E-06 -0.14036E-06 2768 0.178E-03
479 F= -.75514792E+04 E0= -.75515111E+04 d E =-.389644E-01
curvature: -13.10 expect dE=-0.266E+01 dE for cont linesearch -0.346E-06
trial: gam= 1.06307 g(F)= 0.203E+00 g(S)= 0.000E+00 ort =-0.574E-03 (trialstep = 0.323E+00)
search vector abs. value= 0.143E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755136114611E+04 0.11805E+00 -0.12236E+02 4544 0.799E+00 0.238E+00
DAV: 2 -0.755153752566E+04 -0.17638E+00 -0.23139E+00 4816 0.982E-01 0.154E+00
DAV: 3 -0.755152203743E+04 0.15488E-01 -0.58711E-02 5352 0.203E-01 0.864E-01
DAV: 4 -0.755152073131E+04 0.13061E-02 -0.38116E-02 5104 0.159E-01 0.225E-01
DAV: 5 -0.755152055705E+04 0.17427E-03 -0.14830E-02 5248 0.816E-02 0.132E-01
DAV: 6 -0.755152039287E+04 0.16417E-03 -0.16013E-03 5136 0.387E-02 0.679E-02
DAV: 7 -0.755152035841E+04 0.34462E-04 -0.43858E-04 5216 0.178E-02 0.381E-02
DAV: 8 -0.755152034029E+04 0.18120E-04 -0.93437E-05 5424 0.101E-02 0.183E-02
DAV: 9 -0.755152033270E+04 0.75903E-05 -0.37477E-05 4696 0.735E-03 0.772E-03
DAV: 10 -0.755152032924E+04 0.34597E-05 -0.13850E-05 3720 0.430E-03
480 F= -.75515203E+04 E0= -.75515506E+04 d E =-.411289E-01
trial-energy change: -0.041129 1 .order -0.041178 -0.065539 -0.016817
step: 0.4351(harm= 0.4351) dis= 0.02649 next Energy= -7551.523281 (dE=-0.441E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755150432305E+04 0.16010E-01 -0.14579E+01 4544 0.276E+00 0.816E-01
DAV: 2 -0.755152518078E+04 -0.20858E-01 -0.27489E-01 4816 0.339E-01 0.532E-01
DAV: 3 -0.755152337145E+04 0.18093E-02 -0.68647E-03 5352 0.706E-02 0.296E-01
DAV: 4 -0.755152323289E+04 0.13856E-03 -0.36581E-03 5136 0.555E-02 0.765E-02
DAV: 5 -0.755152321334E+04 0.19549E-04 -0.92734E-04 5232 0.284E-02 0.461E-02
DAV: 6 -0.755152318923E+04 0.24111E-04 -0.19240E-04 5216 0.136E-02 0.237E-02
DAV: 7 -0.755152318243E+04 0.67959E-05 -0.54075E-05 5280 0.664E-03 0.135E-02
DAV: 8 -0.755152317725E+04 0.51850E-05 -0.10442E-05 3304 0.459E-03 0.659E-03
DAV: 9 -0.755152317408E+04 0.31704E-05 -0.78638E-06 3280 0.413E-03 0.341E-03
DAV: 10 -0.755152317261E+04 0.14664E-05 -0.59865E-06 2968 0.279E-03
481 F= -.75515232E+04 E0= -.75515525E+04 d E =-.439723E-01
curvature: -15.35 expect dE=-0.353E+01 dE for cont linesearch -0.972E-08
trial: gam= 1.12133 g(F)= 0.230E+00 g(S)= 0.000E+00 ort =-0.951E-04 (trialstep = 0.272E+00)
search vector abs. value= 0.182E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755142269576E+04 0.10048E+00 -0.10915E+02 4544 0.754E+00 0.224E+00
DAV: 2 -0.755157941163E+04 -0.15672E+00 -0.20593E+00 4808 0.926E-01 0.147E+00
DAV: 3 -0.755156544763E+04 0.13964E-01 -0.50840E-02 5344 0.193E-01 0.824E-01
DAV: 4 -0.755156407744E+04 0.13702E-02 -0.28822E-02 5104 0.147E-01 0.194E-01
DAV: 5 -0.755156409459E+04 -0.17150E-04 -0.62268E-03 5312 0.694E-02 0.115E-01
DAV: 6 -0.755156401724E+04 0.77349E-04 -0.13345E-03 5208 0.339E-02 0.614E-02
DAV: 7 -0.755156398960E+04 0.27642E-04 -0.28407E-04 5088 0.151E-02 0.342E-02
DAV: 8 -0.755156398095E+04 0.86434E-05 -0.76273E-05 5296 0.826E-03 0.143E-02
DAV: 9 -0.755156398072E+04 0.23699E-06 -0.22718E-05 3600 0.446E-03 0.564E-03
DAV: 10 -0.755156398084E+04 -0.12151E-06 -0.49924E-06 2680 0.187E-03
482 F= -.75515640E+04 E0= -.75515934E+04 d E =-.408082E-01
trial-energy change: -0.040808 1 .order -0.040913 -0.062322 -0.019505
step: 0.3979(harm= 0.3952) dis= 0.02792 next Energy= -7551.568511 (dE=-0.453E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755153789308E+04 0.26088E-01 -0.23663E+01 4544 0.351E+00 0.104E+00
DAV: 2 -0.755157167462E+04 -0.33782E-01 -0.44555E-01 4808 0.431E-01 0.682E-01
DAV: 3 -0.755156870823E+04 0.29664E-02 -0.11009E-02 5360 0.900E-02 0.381E-01
DAV: 4 -0.755156845552E+04 0.25271E-03 -0.62138E-03 5144 0.683E-02 0.902E-02
DAV: 5 -0.755156845534E+04 0.18463E-06 -0.12982E-03 5256 0.323E-02 0.537E-02
DAV: 6 -0.755156843698E+04 0.18355E-04 -0.29020E-04 5200 0.159E-02 0.288E-02
DAV: 7 -0.755156843089E+04 0.60947E-05 -0.62453E-05 5080 0.708E-03 0.161E-02
DAV: 8 -0.755156842866E+04 0.22303E-05 -0.15086E-05 3232 0.390E-03 0.691E-03
DAV: 9 -0.755156842861E+04 0.45169E-07 -0.63638E-06 2648 0.237E-03 0.261E-03
DAV: 10 -0.755156842864E+04 -0.32771E-07 -0.18149E-06 2552 0.111E-03
483 F= -.75515684E+04 E0= -.75515980E+04 d E =-.452560E-01
curvature: -15.67 expect dE=-0.335E+01 dE for cont linesearch -0.131E-05
trial: gam= 0.93161 g(F)= 0.214E+00 g(S)= 0.000E+00 ort =-0.123E-02 (trialstep = 0.297E+00)
search vector abs. value= 0.160E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755145640732E+04 0.11202E+00 -0.11545E+02 4544 0.776E+00 0.231E+00
DAV: 2 -0.755162335422E+04 -0.16695E+00 -0.21915E+00 4808 0.956E-01 0.150E+00
DAV: 3 -0.755160875168E+04 0.14603E-01 -0.54793E-02 5352 0.197E-01 0.837E-01
DAV: 4 -0.755160729599E+04 0.14557E-02 -0.29059E-02 5064 0.149E-01 0.191E-01
DAV: 5 -0.755160736231E+04 -0.66321E-04 -0.60428E-03 5320 0.660E-02 0.109E-01
DAV: 6 -0.755160731928E+04 0.43027E-04 -0.14290E-03 5272 0.314E-02 0.563E-02
DAV: 7 -0.755160729098E+04 0.28302E-04 -0.19705E-04 5200 0.127E-02 0.320E-02
DAV: 8 -0.755160728164E+04 0.93437E-05 -0.80020E-05 5336 0.872E-03 0.107E-02
DAV: 9 -0.755160728110E+04 0.54293E-06 -0.18757E-05 3496 0.426E-03 0.614E-03
DAV: 10 -0.755160727996E+04 0.11340E-05 -0.48228E-06 2800 0.261E-03
484 F= -.75516073E+04 E0= -.75516381E+04 d E =-.388513E-01
trial-energy change: -0.038851 1 .order -0.038820 -0.063153 -0.014487
step: 0.3852(harm= 0.3852) dis= 0.02581 next Energy= -7551.609405 (dE=-0.410E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755159605694E+04 0.11224E-01 -0.10233E+01 4544 0.231E+00 0.685E-01
DAV: 2 -0.755161074568E+04 -0.14689E-01 -0.19379E-01 4800 0.284E-01 0.446E-01
DAV: 3 -0.755160948448E+04 0.12612E-02 -0.48442E-03 5352 0.588E-02 0.248E-01
DAV: 4 -0.755160937654E+04 0.10795E-03 -0.25835E-03 5128 0.445E-02 0.569E-02
DAV: 5 -0.755160937884E+04 -0.23049E-05 -0.54168E-04 5264 0.200E-02 0.331E-02
DAV: 6 -0.755160937359E+04 0.52493E-05 -0.12779E-04 5304 0.968E-03 0.171E-02
DAV: 7 -0.755160937044E+04 0.31499E-05 -0.17086E-05 3128 0.405E-03 0.989E-03
DAV: 8 -0.755160936866E+04 0.17818E-05 -0.70619E-06 3048 0.345E-03 0.344E-03
DAV: 9 -0.755160936835E+04 0.30841E-06 -0.40489E-06 2712 0.205E-03 0.235E-03
DAV: 10 -0.755160936797E+04 0.38126E-06 -0.11069E-06 2608 0.131E-03
485 F= -.75516094E+04 E0= -.75516407E+04 d E =-.409393E-01
curvature: -14.50 expect dE=-0.289E+01 dE for cont linesearch -0.986E-06
trial: gam= 0.92708 g(F)= 0.199E+00 g(S)= 0.000E+00 ort =-0.104E-02 (trialstep = 0.314E+00)
search vector abs. value= 0.140E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755149820554E+04 0.11116E+00 -0.11343E+02 4544 0.770E+00 0.229E+00
DAV: 2 -0.755166320004E+04 -0.16499E+00 -0.21583E+00 4776 0.949E-01 0.149E+00
DAV: 3 -0.755164892435E+04 0.14276E-01 -0.53671E-02 5344 0.194E-01 0.831E-01
DAV: 4 -0.755164750261E+04 0.14217E-02 -0.28291E-02 5088 0.148E-01 0.193E-01
DAV: 5 -0.755164756669E+04 -0.64089E-04 -0.62526E-03 5304 0.678E-02 0.115E-01
DAV: 6 -0.755164749170E+04 0.74995E-04 -0.13766E-03 5232 0.336E-02 0.607E-02
DAV: 7 -0.755164746074E+04 0.30963E-04 -0.27468E-04 5096 0.150E-02 0.352E-02
DAV: 8 -0.755164744912E+04 0.11615E-04 -0.76136E-05 5352 0.898E-03 0.159E-02
DAV: 9 -0.755164744684E+04 0.22765E-05 -0.26558E-05 3864 0.531E-03 0.606E-03
DAV: 10 -0.755164744631E+04 0.53010E-06 -0.71043E-06 2984 0.247E-03
486 F= -.75516474E+04 E0= -.75516782E+04 d E =-.380783E-01
trial-energy change: -0.038078 1 .order -0.038185 -0.062311 -0.014060
step: 0.4077(harm= 0.4061) dis= 0.02577 next Energy= -7551.649528 (dE=-0.402E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755163640908E+04 0.11038E-01 -0.99733E+00 4544 0.228E+00 0.675E-01
DAV: 2 -0.755165080446E+04 -0.14395E-01 -0.18931E-01 4776 0.281E-01 0.440E-01
DAV: 3 -0.755164958251E+04 0.12220E-02 -0.47089E-03 5344 0.578E-02 0.244E-01
DAV: 4 -0.755164947907E+04 0.10344E-03 -0.24962E-03 5136 0.443E-02 0.570E-02
DAV: 5 -0.755164948288E+04 -0.38045E-05 -0.55205E-04 5256 0.203E-02 0.342E-02
DAV: 6 -0.755164947531E+04 0.75703E-05 -0.12256E-04 5264 0.101E-02 0.182E-02
DAV: 7 -0.755164947194E+04 0.33698E-05 -0.23461E-05 3680 0.460E-03 0.106E-02
DAV: 8 -0.755164947035E+04 0.15827E-05 -0.69492E-06 2928 0.302E-03 0.484E-03
DAV: 9 -0.755164946982E+04 0.53653E-06 -0.34511E-06 2672 0.210E-03 0.200E-03
DAV: 10 -0.755164946956E+04 0.26127E-06 -0.15161E-06 2752 0.129E-03
487 F= -.75516495E+04 E0= -.75516799E+04 d E =-.401016E-01
curvature: -14.31 expect dE=-0.296E+01 dE for cont linesearch -0.110E-05
trial: gam= 1.03836 g(F)= 0.207E+00 g(S)= 0.000E+00 ort =-0.104E-02 (trialstep = 0.305E+00)
search vector abs. value= 0.153E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755153604120E+04 0.11343E+00 -0.11609E+02 4544 0.779E+00 0.231E+00
DAV: 2 -0.755170443491E+04 -0.16839E+00 -0.22041E+00 4792 0.958E-01 0.151E+00
DAV: 3 -0.755168960913E+04 0.14826E-01 -0.54179E-02 5368 0.200E-01 0.854E-01
DAV: 4 -0.755168823861E+04 0.13705E-02 -0.34057E-02 5080 0.155E-01 0.210E-01
DAV: 5 -0.755168818488E+04 0.53735E-04 -0.10064E-02 5312 0.758E-02 0.125E-01
DAV: 6 -0.755168806333E+04 0.12154E-03 -0.15234E-03 5184 0.373E-02 0.655E-02
DAV: 7 -0.755168803503E+04 0.28308E-04 -0.36537E-04 5128 0.165E-02 0.364E-02
DAV: 8 -0.755168802307E+04 0.11955E-04 -0.84026E-05 5312 0.893E-03 0.158E-02
DAV: 9 -0.755168802112E+04 0.19514E-05 -0.28819E-05 4088 0.530E-03 0.627E-03
DAV: 10 -0.755168802030E+04 0.81811E-06 -0.66708E-06 2960 0.257E-03
488 F= -.75516880E+04 E0= -.75517175E+04 d E =-.385507E-01
trial-energy change: -0.038551 1 .order -0.038762 -0.062829 -0.014694
step: 0.4012(harm= 0.3979) dis= 0.02642 next Energy= -7551.690337 (dE=-0.409E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755167514994E+04 0.12871E-01 -0.11609E+01 4544 0.246E+00 0.727E-01
DAV: 2 -0.755169185976E+04 -0.16710E-01 -0.21980E-01 4800 0.303E-01 0.478E-01
DAV: 3 -0.755169041535E+04 0.14444E-02 -0.53965E-03 5360 0.636E-02 0.268E-01
DAV: 4 -0.755169030624E+04 0.10911E-03 -0.31189E-03 5128 0.492E-02 0.663E-02
DAV: 5 -0.755169029737E+04 0.88706E-05 -0.68703E-04 5280 0.242E-02 0.401E-02
DAV: 6 -0.755169028337E+04 0.13996E-04 -0.15455E-04 5168 0.120E-02 0.209E-02
DAV: 7 -0.755169027992E+04 0.34579E-05 -0.37415E-05 4768 0.535E-03 0.117E-02
DAV: 8 -0.755169027787E+04 0.20417E-05 -0.78422E-06 3072 0.318E-03 0.520E-03
DAV: 9 -0.755169027718E+04 0.69066E-06 -0.44051E-06 2816 0.232E-03 0.223E-03
DAV: 10 -0.755169027686E+04 0.32227E-06 -0.17752E-06 2696 0.137E-03
489 F= -.75516903E+04 E0= -.75517193E+04 d E =-.408073E-01
curvature: -14.71 expect dE=-0.291E+01 dE for cont linesearch -0.920E-06
trial: gam= 0.94737 g(F)= 0.198E+00 g(S)= 0.000E+00 ort =-0.977E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.139E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755156936855E+04 0.12091E+00 -0.11999E+02 4544 0.792E+00 0.235E+00
DAV: 2 -0.755174413345E+04 -0.17476E+00 -0.22865E+00 4808 0.976E-01 0.153E+00
DAV: 3 -0.755172890255E+04 0.15231E-01 -0.56345E-02 5344 0.202E-01 0.859E-01
DAV: 4 -0.755172740622E+04 0.14963E-02 -0.31001E-02 5072 0.153E-01 0.199E-01
DAV: 5 -0.755172745605E+04 -0.49836E-04 -0.64572E-03 5312 0.691E-02 0.116E-01
DAV: 6 -0.755172739966E+04 0.56397E-04 -0.14958E-03 5224 0.338E-02 0.605E-02
DAV: 7 -0.755172737204E+04 0.27613E-04 -0.25805E-04 5144 0.148E-02 0.353E-02
DAV: 8 -0.755172736249E+04 0.95498E-05 -0.77174E-05 5376 0.914E-03 0.153E-02
DAV: 9 -0.755172736180E+04 0.69401E-06 -0.25321E-05 3728 0.487E-03 0.586E-03
DAV: 10 -0.755172736199E+04 -0.18917E-06 -0.56239E-06 2784 0.195E-03
490 F= -.75517274E+04 E0= -.75517568E+04 d E =-.370851E-01
trial-energy change: -0.037085 1 .order -0.037012 -0.063824 -0.010200
step: 0.3858(harm= 0.3858) dis= 0.02416 next Energy= -7551.728259 (dE=-0.380E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755172263685E+04 0.47250E-02 -0.43423E+00 4544 0.151E+00 0.446E-01
DAV: 2 -0.755172889916E+04 -0.62623E-02 -0.82483E-02 4800 0.186E-01 0.291E-01
DAV: 3 -0.755172836815E+04 0.53101E-03 -0.20350E-03 5344 0.385E-02 0.162E-01
DAV: 4 -0.755172832617E+04 0.41981E-04 -0.11304E-03 5112 0.293E-02 0.380E-02
DAV: 5 -0.755172832653E+04 -0.35792E-06 -0.23632E-04 5256 0.133E-02 0.223E-02
DAV: 6 -0.755172832411E+04 0.24170E-05 -0.54925E-05 4912 0.653E-03 0.116E-02
DAV: 7 -0.755172832311E+04 0.99899E-06 -0.91288E-06 2664 0.284E-03 0.676E-03
DAV: 8 -0.755172832278E+04 0.32978E-06 -0.30117E-06 2560 0.186E-03 0.299E-03
DAV: 9 -0.755172832276E+04 0.22730E-07 -0.12687E-06 2504 0.108E-03 0.115E-03
DAV: 10 -0.755172832277E+04 -0.12224E-07 -0.36802E-07 2488 0.489E-04
491 F= -.75517283E+04 E0= -.75517579E+04 d E =-.380459E-01
curvature: -13.61 expect dE=-0.249E+01 dE for cont linesearch -0.904E-07
trial: gam= 0.92138 g(F)= 0.183E+00 g(S)= 0.000E+00 ort =-0.304E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.120E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755161664088E+04 0.11168E+00 -0.11178E+02 4544 0.765E+00 0.227E+00
DAV: 2 -0.755177983919E+04 -0.16320E+00 -0.21339E+00 4784 0.943E-01 0.147E+00
DAV: 3 -0.755176583490E+04 0.14004E-01 -0.53382E-02 5352 0.193E-01 0.823E-01
DAV: 4 -0.755176447232E+04 0.13626E-02 -0.27333E-02 5048 0.146E-01 0.191E-01
DAV: 5 -0.755176454606E+04 -0.73741E-04 -0.58240E-03 5248 0.650E-02 0.110E-01
DAV: 6 -0.755176449468E+04 0.51388E-04 -0.13639E-03 5296 0.318E-02 0.568E-02
DAV: 7 -0.755176446551E+04 0.29166E-04 -0.20881E-04 5160 0.133E-02 0.328E-02
DAV: 8 -0.755176445687E+04 0.86454E-05 -0.81061E-05 5320 0.847E-03 0.122E-02
DAV: 9 -0.755176445626E+04 0.60283E-06 -0.20006E-05 3440 0.418E-03 0.594E-03
DAV: 10 -0.755176445569E+04 0.57591E-06 -0.37467E-06 2800 0.189E-03
492 F= -.75517645E+04 E0= -.75517945E+04 d E =-.361329E-01
trial-energy change: -0.036133 1 .order -0.036148 -0.061361 -0.010935
step: 0.4094(harm= 0.4094) dis= 0.02420 next Energy= -7551.765656 (dE=-0.373E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755175869674E+04 0.57595E-02 -0.52567E+00 4544 0.166E+00 0.491E-01
DAV: 2 -0.755176630535E+04 -0.76086E-02 -0.10007E-01 4784 0.204E-01 0.319E-01
DAV: 3 -0.755176566931E+04 0.63604E-03 -0.25078E-03 5352 0.421E-02 0.177E-01
DAV: 4 -0.755176561862E+04 0.50694E-04 -0.12921E-03 5104 0.317E-02 0.410E-02
DAV: 5 -0.755176562117E+04 -0.25538E-05 -0.27424E-04 5240 0.141E-02 0.240E-02
DAV: 6 -0.755176561843E+04 0.27445E-05 -0.64048E-05 5064 0.692E-03 0.124E-02
DAV: 7 -0.755176561689E+04 0.15392E-05 -0.89909E-06 2704 0.288E-03 0.720E-03
DAV: 8 -0.755176561641E+04 0.47759E-06 -0.42879E-06 2592 0.201E-03 0.258E-03
DAV: 9 -0.755176561639E+04 0.22439E-07 -0.14230E-06 2528 0.106E-03 0.135E-03
DAV: 10 -0.755176561633E+04 0.57131E-07 -0.31316E-07 2488 0.516E-04
493 F= -.75517656E+04 E0= -.75517957E+04 d E =-.372936E-01
curvature: -13.44 expect dE=-0.267E+01 dE for cont linesearch -0.754E-07
trial: gam= 1.08851 g(F)= 0.199E+00 g(S)= 0.000E+00 ort =-0.259E-03 (trialstep = 0.292E+00)
search vector abs. value= 0.144E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755167239172E+04 0.93225E-01 -0.10052E+02 4544 0.725E+00 0.215E+00
DAV: 2 -0.755181788364E+04 -0.14549E+00 -0.19064E+00 4784 0.891E-01 0.140E+00
DAV: 3 -0.755180532239E+04 0.12561E-01 -0.46815E-02 5344 0.184E-01 0.787E-01
DAV: 4 -0.755180412747E+04 0.11949E-02 -0.25938E-02 5016 0.139E-01 0.181E-01
DAV: 5 -0.755180416197E+04 -0.34495E-04 -0.52887E-03 5352 0.627E-02 0.104E-01
DAV: 6 -0.755180412022E+04 0.41744E-04 -0.12528E-03 5248 0.301E-02 0.538E-02
DAV: 7 -0.755180409914E+04 0.21082E-04 -0.19893E-04 5064 0.128E-02 0.310E-02
DAV: 8 -0.755180409189E+04 0.72509E-05 -0.63334E-05 5336 0.809E-03 0.129E-02
DAV: 9 -0.755180409110E+04 0.78947E-06 -0.18689E-05 3368 0.433E-03 0.543E-03
DAV: 10 -0.755180409099E+04 0.11001E-06 -0.43462E-06 2680 0.179E-03
494 F= -.75518041E+04 E0= -.75518338E+04 d E =-.384747E-01
trial-energy change: -0.038475 1 .order -0.038546 -0.057961 -0.019130
step: 0.4361(harm= 0.4361) dis= 0.02898 next Energy= -7551.808874 (dE=-0.433E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755177691648E+04 0.27175E-01 -0.24397E+01 4544 0.357E+00 0.105E+00
DAV: 2 -0.755181209943E+04 -0.35183E-01 -0.46227E-01 4776 0.439E-01 0.691E-01
DAV: 3 -0.755180909791E+04 0.30015E-02 -0.11357E-02 5344 0.908E-02 0.386E-01
DAV: 4 -0.755180884630E+04 0.25161E-03 -0.63309E-03 5016 0.687E-02 0.891E-02
DAV: 5 -0.755180885096E+04 -0.46600E-05 -0.12861E-03 5312 0.310E-02 0.516E-02
DAV: 6 -0.755180883999E+04 0.10963E-04 -0.30733E-04 5272 0.149E-02 0.267E-02
DAV: 7 -0.755180883471E+04 0.52882E-05 -0.48991E-05 5008 0.635E-03 0.155E-02
DAV: 8 -0.755180883260E+04 0.21043E-05 -0.14048E-05 3168 0.404E-03 0.652E-03
DAV: 9 -0.755180883245E+04 0.15198E-06 -0.60009E-06 2640 0.240E-03 0.271E-03
DAV: 10 -0.755180883243E+04 0.21711E-07 -0.17345E-06 2560 0.107E-03
495 F= -.75518088E+04 E0= -.75518383E+04 d E =-.432161E-01
curvature: -15.82 expect dE=-0.348E+01 dE for cont linesearch -0.562E-06
trial: gam= 1.10043 g(F)= 0.220E+00 g(S)= 0.000E+00 ort = 0.715E-03 (trialstep = 0.262E+00)
search vector abs. value= 0.176E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755171691278E+04 0.91920E-01 -0.99302E+01 4544 0.721E+00 0.214E+00
DAV: 2 -0.755186134054E+04 -0.14443E+00 -0.18906E+00 4800 0.888E-01 0.139E+00
DAV: 3 -0.755184900552E+04 0.12335E-01 -0.46438E-02 5344 0.183E-01 0.780E-01
DAV: 4 -0.755184786590E+04 0.11396E-02 -0.25858E-02 5008 0.140E-01 0.184E-01
DAV: 5 -0.755184788863E+04 -0.22738E-04 -0.57103E-03 5352 0.646E-02 0.108E-01
DAV: 6 -0.755184782381E+04 0.64821E-04 -0.12440E-03 5240 0.319E-02 0.568E-02
DAV: 7 -0.755184780119E+04 0.22619E-04 -0.25381E-04 5056 0.142E-02 0.326E-02
DAV: 8 -0.755184779206E+04 0.91365E-05 -0.64638E-05 5392 0.824E-03 0.143E-02
DAV: 9 -0.755184779085E+04 0.12116E-05 -0.22765E-05 3600 0.479E-03 0.558E-03
DAV: 10 -0.755184779068E+04 0.16164E-06 -0.60485E-06 2792 0.222E-03
496 F= -.75518478E+04 E0= -.75518767E+04 d E =-.389583E-01
trial-energy change: -0.038958 1 .order -0.038921 -0.057743 -0.020099
step: 0.4015(harm= 0.4015) dis= 0.02988 next Energy= -7551.853119 (dE=-0.443E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755181589214E+04 0.31899E-01 -0.28312E+01 4544 0.385E+00 0.114E+00
DAV: 2 -0.755185687145E+04 -0.40979E-01 -0.53814E-01 4808 0.474E-01 0.742E-01
DAV: 3 -0.755185339396E+04 0.34775E-02 -0.13150E-02 5336 0.978E-02 0.414E-01
DAV: 4 -0.755185311081E+04 0.28315E-03 -0.73409E-03 5016 0.748E-02 0.976E-02
DAV: 5 -0.755185311329E+04 -0.24805E-05 -0.15529E-03 5336 0.345E-02 0.578E-02
DAV: 6 -0.755185309344E+04 0.19855E-04 -0.35440E-04 5232 0.171E-02 0.304E-02
DAV: 7 -0.755185308674E+04 0.66916E-05 -0.72616E-05 5064 0.763E-03 0.175E-02
DAV: 8 -0.755185308358E+04 0.31686E-05 -0.16967E-05 3472 0.451E-03 0.776E-03
DAV: 9 -0.755185308311E+04 0.46799E-06 -0.84154E-06 2864 0.295E-03 0.305E-03
DAV: 10 -0.755185308300E+04 0.11150E-06 -0.28284E-06 2632 0.150E-03
497 F= -.75518531E+04 E0= -.75518815E+04 d E =-.442506E-01
curvature: -16.05 expect dE=-0.331E+01 dE for cont linesearch -0.857E-06
trial: gam= 0.95074 g(F)= 0.206E+00 g(S)= 0.000E+00 ort =-0.971E-03 (trialstep = 0.290E+00)
search vector abs. value= 0.162E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755174100485E+04 0.11208E+00 -0.11192E+02 4544 0.766E+00 0.228E+00
DAV: 2 -0.755190464975E+04 -0.16364E+00 -0.21392E+00 4784 0.945E-01 0.147E+00
DAV: 3 -0.755189090169E+04 0.13748E-01 -0.53314E-02 5344 0.193E-01 0.825E-01
DAV: 4 -0.755188962531E+04 0.12764E-02 -0.27631E-02 5120 0.148E-01 0.196E-01
DAV: 5 -0.755188964858E+04 -0.23275E-04 -0.59038E-03 5256 0.666E-02 0.114E-01
DAV: 6 -0.755188958576E+04 0.62827E-04 -0.14299E-03 5280 0.331E-02 0.589E-02
DAV: 7 -0.755188955484E+04 0.30917E-04 -0.23263E-04 5160 0.136E-02 0.339E-02
DAV: 8 -0.755188954486E+04 0.99789E-05 -0.85186E-05 5320 0.827E-03 0.116E-02
DAV: 9 -0.755188954485E+04 0.14435E-07 -0.19215E-05 3360 0.393E-03 0.538E-03
DAV: 10 -0.755188954451E+04 0.33274E-06 -0.37001E-06 2704 0.176E-03
498 F= -.75518895E+04 E0= -.75519185E+04 d E =-.364615E-01
trial-energy change: -0.036462 1 .order -0.036499 -0.059483 -0.013514
step: 0.3748(harm= 0.3748) dis= 0.02662 next Energy= -7551.891568 (dE=-0.385E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755187870854E+04 0.10836E-01 -0.96739E+00 4544 0.225E+00 0.666E-01
DAV: 2 -0.755189274618E+04 -0.14038E-01 -0.18444E-01 4800 0.278E-01 0.432E-01
DAV: 3 -0.755189159377E+04 0.11524E-02 -0.46058E-03 5344 0.570E-02 0.241E-01
DAV: 4 -0.755189150733E+04 0.86435E-04 -0.23994E-03 5136 0.436E-02 0.581E-02
DAV: 5 -0.755189150689E+04 0.44299E-06 -0.51627E-04 5224 0.198E-02 0.345E-02
DAV: 6 -0.755189149972E+04 0.71762E-05 -0.12296E-04 5280 0.994E-03 0.177E-02
DAV: 7 -0.755189149684E+04 0.28769E-05 -0.20783E-05 3360 0.411E-03 0.101E-02
DAV: 8 -0.755189149585E+04 0.99267E-06 -0.76041E-06 2680 0.257E-03 0.355E-03
DAV: 9 -0.755189149584E+04 0.70722E-08 -0.25500E-06 2552 0.144E-03 0.161E-03
DAV: 10 -0.755189149580E+04 0.40483E-07 -0.67982E-07 2496 0.694E-04
499 F= -.75518915E+04 E0= -.75519206E+04 d E =-.384128E-01
curvature: -14.74 expect dE=-0.268E+01 dE for cont linesearch -0.117E-06
trial: gam= 0.86840 g(F)= 0.182E+00 g(S)= 0.000E+00 ort =-0.358E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.124E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755179916154E+04 0.92334E-01 -0.95490E+01 4544 0.708E+00 0.210E+00
DAV: 2 -0.755193821879E+04 -0.13906E+00 -0.18223E+00 4808 0.873E-01 0.137E+00
DAV: 3 -0.755192642767E+04 0.11791E-01 -0.45352E-02 5344 0.181E-01 0.771E-01
DAV: 4 -0.755192533202E+04 0.10957E-02 -0.24561E-02 5088 0.138E-01 0.185E-01
DAV: 5 -0.755192533868E+04 -0.66606E-05 -0.51433E-03 5288 0.641E-02 0.108E-01
DAV: 6 -0.755192527635E+04 0.62326E-04 -0.12474E-03 5240 0.321E-02 0.555E-02
DAV: 7 -0.755192525362E+04 0.22738E-04 -0.24368E-04 5064 0.136E-02 0.315E-02
DAV: 8 -0.755192524475E+04 0.88687E-05 -0.69716E-05 5344 0.777E-03 0.115E-02
DAV: 9 -0.755192524485E+04 -0.10632E-06 -0.19239E-05 3352 0.396E-03 0.539E-03
DAV: 10 -0.755192524458E+04 0.27634E-06 -0.38300E-06 2680 0.181E-03
500 F= -.75519252E+04 E0= -.75519549E+04 d E =-.337488E-01
trial-energy change: -0.033749 1 .order -0.033881 -0.055652 -0.012111
step: 0.3941(harm= 0.3920) dis= 0.02440 next Energy= -7551.926966 (dE=-0.355E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755191671889E+04 0.85260E-02 -0.77466E+00 4544 0.202E+00 0.596E-01
DAV: 2 -0.755192793692E+04 -0.11218E-01 -0.14767E-01 4808 0.249E-01 0.389E-01
DAV: 3 -0.755192700698E+04 0.92994E-03 -0.36754E-03 5336 0.517E-02 0.218E-01
DAV: 4 -0.755192693530E+04 0.71686E-04 -0.20084E-03 5120 0.397E-02 0.531E-02
DAV: 5 -0.755192693378E+04 0.15144E-05 -0.42402E-04 5208 0.186E-02 0.315E-02
DAV: 6 -0.755192692748E+04 0.62994E-05 -0.10271E-04 5192 0.933E-03 0.162E-02
DAV: 7 -0.755192692536E+04 0.21212E-05 -0.19337E-05 3184 0.392E-03 0.907E-03
DAV: 8 -0.755192692457E+04 0.79282E-06 -0.61274E-06 2632 0.241E-03 0.324E-03
DAV: 9 -0.755192692456E+04 0.96043E-08 -0.23239E-06 2552 0.137E-03 0.155E-03
DAV: 10 -0.755192692450E+04 0.56461E-07 -0.57062E-07 2512 0.691E-04
501 F= -.75519269E+04 E0= -.75519568E+04 d E =-.354287E-01
curvature: -13.35 expect dE=-0.247E+01 dE for cont linesearch -0.691E-06
trial: gam= 1.01985 g(F)= 0.185E+00 g(S)= 0.000E+00 ort =-0.800E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.130E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755183027777E+04 0.96647E-01 -0.10110E+02 4544 0.729E+00 0.216E+00
DAV: 2 -0.755197726907E+04 -0.14699E+00 -0.19264E+00 4808 0.898E-01 0.140E+00
DAV: 3 -0.755196474167E+04 0.12527E-01 -0.47171E-02 5352 0.184E-01 0.788E-01
DAV: 4 -0.755196359841E+04 0.11433E-02 -0.26602E-02 5000 0.141E-01 0.183E-01
DAV: 5 -0.755196360480E+04 -0.63893E-05 -0.53971E-03 5320 0.632E-02 0.105E-01
DAV: 6 -0.755196356709E+04 0.37711E-04 -0.13321E-03 5288 0.311E-02 0.546E-02
DAV: 7 -0.755196354505E+04 0.22042E-04 -0.21633E-04 5064 0.133E-02 0.321E-02
DAV: 8 -0.755196353676E+04 0.82882E-05 -0.68499E-05 5312 0.826E-03 0.130E-02
DAV: 9 -0.755196353661E+04 0.14334E-06 -0.20533E-05 3384 0.435E-03 0.557E-03
DAV: 10 -0.755196353665E+04 -0.39610E-07 -0.44408E-06 2704 0.180E-03
502 F= -.75519635E+04 E0= -.75519932E+04 d E =-.366122E-01
trial-energy change: -0.036612 1 .order -0.036587 -0.056553 -0.016621
step: 0.4352(harm= 0.4352) dis= 0.02774 next Energy= -7551.966971 (dE=-0.400E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755194394099E+04 0.19596E-01 -0.17519E+01 4544 0.303E+00 0.897E-01
DAV: 2 -0.755196924333E+04 -0.25302E-01 -0.33297E-01 4800 0.373E-01 0.584E-01
DAV: 3 -0.755196712025E+04 0.21231E-02 -0.81531E-03 5344 0.770E-02 0.326E-01
DAV: 4 -0.755196695458E+04 0.16567E-03 -0.46199E-03 4968 0.588E-02 0.759E-02
DAV: 5 -0.755196695235E+04 0.22279E-05 -0.92448E-04 5360 0.264E-02 0.441E-02
DAV: 6 -0.755196694530E+04 0.70473E-05 -0.23239E-04 5264 0.131E-02 0.230E-02
DAV: 7 -0.755196694133E+04 0.39763E-05 -0.37655E-05 4464 0.564E-03 0.135E-02
DAV: 8 -0.755196693966E+04 0.16628E-05 -0.11335E-05 3008 0.354E-03 0.558E-03
DAV: 9 -0.755196693969E+04 -0.24855E-07 -0.48384E-06 2616 0.208E-03 0.235E-03
DAV: 10 -0.755196693971E+04 -0.20082E-07 -0.13071E-06 2536 0.934E-04
503 F= -.75519669E+04 E0= -.75519964E+04 d E =-.400152E-01
curvature: -15.42 expect dE=-0.322E+01 dE for cont linesearch -0.102E-05
trial: gam= 1.12578 g(F)= 0.209E+00 g(S)= 0.000E+00 ort =-0.927E-03 (trialstep = 0.259E+00)
search vector abs. value= 0.167E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755188092532E+04 0.86014E-01 -0.92787E+01 4544 0.699E+00 0.208E+00
DAV: 2 -0.755201582631E+04 -0.13490E+00 -0.17672E+00 4784 0.860E-01 0.134E+00
DAV: 3 -0.755200455239E+04 0.11274E-01 -0.44543E-02 5352 0.176E-01 0.752E-01
DAV: 4 -0.755200356542E+04 0.98697E-03 -0.25191E-02 5072 0.137E-01 0.184E-01
DAV: 5 -0.755200356576E+04 -0.33813E-06 -0.73360E-03 5280 0.646E-02 0.111E-01
DAV: 6 -0.755200347097E+04 0.94792E-04 -0.12107E-03 5192 0.331E-02 0.573E-02
DAV: 7 -0.755200344984E+04 0.21132E-04 -0.31464E-04 5168 0.147E-02 0.323E-02
DAV: 8 -0.755200344016E+04 0.96789E-05 -0.66312E-05 5280 0.761E-03 0.141E-02
DAV: 9 -0.755200343932E+04 0.83577E-06 -0.21833E-05 3520 0.456E-03 0.557E-03
DAV: 10 -0.755200343927E+04 0.51310E-07 -0.55846E-06 2688 0.205E-03
504 F= -.75520034E+04 E0= -.75520327E+04 d E =-.364996E-01
trial-energy change: -0.036500 1 .order -0.036537 -0.053939 -0.019135
step: 0.4020(harm= 0.4020) dis= 0.02904 next Energy= -7552.008738 (dE=-0.418E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755197177843E+04 0.31661E-01 -0.28050E+01 4544 0.384E+00 0.114E+00
DAV: 2 -0.755201234728E+04 -0.40569E-01 -0.53297E-01 4800 0.473E-01 0.737E-01
DAV: 3 -0.755200898931E+04 0.33580E-02 -0.13322E-02 5336 0.972E-02 0.411E-01
DAV: 4 -0.755200873067E+04 0.25864E-03 -0.75019E-03 5032 0.751E-02 0.100E-01
DAV: 5 -0.755200872812E+04 0.25543E-05 -0.20171E-03 5296 0.355E-02 0.611E-02
DAV: 6 -0.755200869902E+04 0.29092E-04 -0.36356E-04 5216 0.182E-02 0.317E-02
DAV: 7 -0.755200869232E+04 0.67016E-05 -0.92814E-05 5096 0.805E-03 0.179E-02
DAV: 8 -0.755200868906E+04 0.32594E-05 -0.18672E-05 3488 0.421E-03 0.783E-03
DAV: 9 -0.755200868887E+04 0.19092E-06 -0.82575E-06 2768 0.276E-03 0.303E-03
DAV: 10 -0.755200868888E+04 -0.78289E-08 -0.23788E-06 2584 0.127E-03
505 F= -.75520087E+04 E0= -.75520379E+04 d E =-.417492E-01
curvature: -16.18 expect dE=-0.326E+01 dE for cont linesearch -0.157E-09
trial: gam= 0.95404 g(F)= 0.201E+00 g(S)= 0.000E+00 ort = 0.127E-04 (trialstep = 0.288E+00)
search vector abs. value= 0.154E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755190482457E+04 0.10386E+00 -0.10535E+02 4544 0.745E+00 0.221E+00
DAV: 2 -0.755205825078E+04 -0.15343E+00 -0.20108E+00 4808 0.919E-01 0.144E+00
DAV: 3 -0.755204532333E+04 0.12927E-01 -0.50118E-02 5352 0.190E-01 0.811E-01
DAV: 4 -0.755204415208E+04 0.11713E-02 -0.27292E-02 5080 0.148E-01 0.203E-01
DAV: 5 -0.755204408739E+04 0.64689E-04 -0.58637E-03 5272 0.694E-02 0.120E-01
DAV: 6 -0.755204399321E+04 0.94180E-04 -0.14308E-03 5224 0.347E-02 0.610E-02
DAV: 7 -0.755204396671E+04 0.26495E-04 -0.30887E-04 5120 0.150E-02 0.342E-02
DAV: 8 -0.755204395649E+04 0.10228E-04 -0.75608E-05 5344 0.818E-03 0.142E-02
DAV: 9 -0.755204395575E+04 0.73656E-06 -0.22402E-05 3528 0.475E-03 0.610E-03
DAV: 10 -0.755204395563E+04 0.11706E-06 -0.61442E-06 2680 0.217E-03
506 F= -.75520440E+04 E0= -.75520735E+04 d E =-.352668E-01
trial-energy change: -0.035267 1 .order -0.035378 -0.057940 -0.012817
step: 0.3713(harm= 0.3697) dis= 0.02570 next Energy= -7552.045809 (dE=-0.371E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755203415015E+04 0.98056E-02 -0.88346E+00 4544 0.216E+00 0.639E-01
DAV: 2 -0.755204692271E+04 -0.12773E-01 -0.16826E-01 4816 0.266E-01 0.415E-01
DAV: 3 -0.755204587074E+04 0.10520E-02 -0.42063E-03 5336 0.553E-02 0.233E-01
DAV: 4 -0.755204579245E+04 0.78289E-04 -0.22983E-03 5032 0.430E-02 0.595E-02
DAV: 5 -0.755204578521E+04 0.72416E-05 -0.49411E-04 5288 0.204E-02 0.358E-02
DAV: 6 -0.755204577531E+04 0.99042E-05 -0.12006E-04 5152 0.102E-02 0.180E-02
DAV: 7 -0.755204577296E+04 0.23504E-05 -0.26754E-05 3880 0.439E-03 0.999E-03
DAV: 8 -0.755204577205E+04 0.90050E-06 -0.64537E-06 2640 0.246E-03 0.426E-03
DAV: 9 -0.755204577197E+04 0.83615E-07 -0.25436E-06 2536 0.157E-03 0.181E-03
DAV: 10 -0.755204577196E+04 0.82073E-08 -0.85832E-07 2488 0.766E-04
507 F= -.75520458E+04 E0= -.75520755E+04 d E =-.370831E-01
curvature: -14.17 expect dE=-0.254E+01 dE for cont linesearch -0.380E-06
trial: gam= 0.89385 g(F)= 0.179E+00 g(S)= 0.000E+00 ort =-0.643E-03 (trialstep = 0.305E+00)
search vector abs. value= 0.125E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755195496095E+04 0.90811E-01 -0.95335E+01 4544 0.709E+00 0.211E+00
DAV: 2 -0.755209358455E+04 -0.13862E+00 -0.18177E+00 4816 0.874E-01 0.137E+00
DAV: 3 -0.755208185985E+04 0.11725E-01 -0.45079E-02 5344 0.182E-01 0.771E-01
DAV: 4 -0.755208080208E+04 0.10578E-02 -0.25305E-02 5056 0.141E-01 0.189E-01
DAV: 5 -0.755208076339E+04 0.38697E-04 -0.51745E-03 5336 0.650E-02 0.112E-01
DAV: 6 -0.755208069380E+04 0.69590E-04 -0.13204E-03 5248 0.324E-02 0.574E-02
DAV: 7 -0.755208066848E+04 0.25314E-04 -0.24024E-04 5120 0.136E-02 0.324E-02
DAV: 8 -0.755208065963E+04 0.88574E-05 -0.72401E-05 5296 0.773E-03 0.117E-02
DAV: 9 -0.755208065999E+04 -0.36586E-06 -0.19340E-05 3360 0.406E-03 0.534E-03
DAV: 10 -0.755208065998E+04 0.82364E-08 -0.40602E-06 2648 0.182E-03
508 F= -.75520807E+04 E0= -.75521105E+04 d E =-.348880E-01
trial-energy change: -0.034888 1 .order -0.034875 -0.054477 -0.015272
step: 0.4233(harm= 0.4233) dis= 0.02627 next Energy= -7552.083621 (dE=-0.378E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755206455363E+04 0.16106E-01 -0.14468E+01 4544 0.276E+00 0.818E-01
DAV: 2 -0.755208548477E+04 -0.20931E-01 -0.27556E-01 4800 0.340E-01 0.532E-01
DAV: 3 -0.755208373766E+04 0.17471E-02 -0.67860E-03 5336 0.708E-02 0.299E-01
DAV: 4 -0.755208360477E+04 0.13289E-03 -0.38770E-03 4992 0.552E-02 0.739E-02
DAV: 5 -0.755208359601E+04 0.87658E-05 -0.79156E-04 5360 0.255E-02 0.447E-02
DAV: 6 -0.755208358307E+04 0.12935E-04 -0.19824E-04 5224 0.128E-02 0.228E-02
DAV: 7 -0.755208357915E+04 0.39247E-05 -0.38430E-05 4592 0.539E-03 0.128E-02
DAV: 8 -0.755208357767E+04 0.14793E-05 -0.10207E-05 2944 0.308E-03 0.495E-03
DAV: 9 -0.755208357775E+04 -0.84430E-07 -0.41830E-06 2568 0.191E-03 0.217E-03
DAV: 10 -0.755208357778E+04 -0.30297E-07 -0.11547E-06 2536 0.888E-04
509 F= -.75520836E+04 E0= -.75521135E+04 d E =-.378058E-01
curvature: -14.80 expect dE=-0.288E+01 dE for cont linesearch -0.775E-06
trial: gam= 1.08498 g(F)= 0.195E+00 g(S)= 0.000E+00 ort =-0.809E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.149E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755199604852E+04 0.87529E-01 -0.92820E+01 4544 0.700E+00 0.208E+00
DAV: 2 -0.755213111014E+04 -0.13506E+00 -0.17703E+00 4816 0.862E-01 0.134E+00
DAV: 3 -0.755211973464E+04 0.11375E-01 -0.44064E-02 5352 0.177E-01 0.755E-01
DAV: 4 -0.755211866602E+04 0.10686E-02 -0.24329E-02 4976 0.137E-01 0.176E-01
DAV: 5 -0.755211868632E+04 -0.20305E-04 -0.51098E-03 5304 0.598E-02 0.104E-01
DAV: 6 -0.755211864378E+04 0.42545E-04 -0.13240E-03 5304 0.309E-02 0.538E-02
DAV: 7 -0.755211861921E+04 0.24563E-04 -0.23174E-04 5064 0.134E-02 0.321E-02
DAV: 8 -0.755211860939E+04 0.98270E-05 -0.71383E-05 5296 0.836E-03 0.135E-02
DAV: 9 -0.755211860877E+04 0.61400E-06 -0.21718E-05 3480 0.449E-03 0.561E-03
DAV: 10 -0.755211860866E+04 0.10949E-06 -0.48110E-06 2680 0.188E-03
510 F= -.75521186E+04 E0= -.75521483E+04 d E =-.350309E-01
trial-energy change: -0.035031 1 .order -0.035061 -0.053388 -0.016734
step: 0.4010(harm= 0.4010) dis= 0.02699 next Energy= -7552.122459 (dE=-0.389E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755209695550E+04 0.21653E-01 -0.19348E+01 4544 0.319E+00 0.948E-01
DAV: 2 -0.755212494384E+04 -0.27988E-01 -0.36821E-01 4816 0.393E-01 0.613E-01
DAV: 3 -0.755212261764E+04 0.23262E-02 -0.91517E-03 5344 0.810E-02 0.343E-01
DAV: 4 -0.755212242745E+04 0.19019E-03 -0.50845E-03 5000 0.626E-02 0.801E-02
DAV: 5 -0.755212242858E+04 -0.11350E-05 -0.10471E-03 5328 0.274E-02 0.475E-02
DAV: 6 -0.755212241922E+04 0.93564E-05 -0.27573E-04 5320 0.142E-02 0.247E-02
DAV: 7 -0.755212241395E+04 0.52781E-05 -0.48251E-05 4848 0.619E-03 0.148E-02
DAV: 8 -0.755212241159E+04 0.23534E-05 -0.13980E-05 3104 0.387E-03 0.634E-03
DAV: 9 -0.755212241151E+04 0.83819E-07 -0.59421E-06 2640 0.231E-03 0.258E-03
DAV: 10 -0.755212241151E+04 0.39581E-08 -0.16220E-06 2536 0.102E-03
511 F= -.75521224E+04 E0= -.75521520E+04 d E =-.388337E-01
curvature: -15.43 expect dE=-0.304E+01 dE for cont linesearch -0.392E-10
trial: gam= 1.00173 g(F)= 0.197E+00 g(S)= 0.000E+00 ort =-0.616E-05 (trialstep = 0.296E+00)
search vector abs. value= 0.152E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755201662400E+04 0.10579E+00 -0.10814E+02 4544 0.755E+00 0.225E+00
DAV: 2 -0.755217287256E+04 -0.15625E+00 -0.20539E+00 4832 0.930E-01 0.146E+00
DAV: 3 -0.755215959989E+04 0.13273E-01 -0.51324E-02 5344 0.192E-01 0.820E-01
DAV: 4 -0.755215839996E+04 0.11999E-02 -0.29210E-02 4976 0.149E-01 0.198E-01
DAV: 5 -0.755215838199E+04 0.17968E-04 -0.66081E-03 5336 0.678E-02 0.119E-01
DAV: 6 -0.755215830455E+04 0.77438E-04 -0.15897E-03 5248 0.356E-02 0.624E-02
DAV: 7 -0.755215827406E+04 0.30493E-04 -0.37641E-04 5048 0.160E-02 0.353E-02
DAV: 8 -0.755215826239E+04 0.11671E-04 -0.84069E-05 5368 0.869E-03 0.148E-02
DAV: 9 -0.755215826225E+04 0.14208E-06 -0.26954E-05 3760 0.485E-03 0.622E-03
DAV: 10 -0.755215826221E+04 0.42899E-07 -0.57794E-06 2672 0.205E-03
512 F= -.75521583E+04 E0= -.75521881E+04 d E =-.358507E-01
trial-energy change: -0.035851 1 .order -0.035903 -0.058291 -0.013515
step: 0.3847(harm= 0.3847) dis= 0.02569 next Energy= -7552.160355 (dE=-0.379E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755214746255E+04 0.10800E-01 -0.98530E+00 4544 0.228E+00 0.676E-01
DAV: 2 -0.755216159040E+04 -0.14128E-01 -0.18665E-01 4808 0.280E-01 0.439E-01
DAV: 3 -0.755216041697E+04 0.11734E-02 -0.46584E-03 5344 0.581E-02 0.246E-01
DAV: 4 -0.755216032945E+04 0.87515E-04 -0.26404E-03 4976 0.451E-02 0.597E-02
DAV: 5 -0.755216032605E+04 0.34010E-05 -0.54893E-04 5352 0.205E-02 0.362E-02
DAV: 6 -0.755216031823E+04 0.78217E-05 -0.13664E-04 5280 0.108E-02 0.190E-02
DAV: 7 -0.755216031532E+04 0.29100E-05 -0.29969E-05 3960 0.485E-03 0.107E-02
DAV: 8 -0.755216031421E+04 0.11062E-05 -0.75094E-06 2656 0.269E-03 0.454E-03
DAV: 9 -0.755216031421E+04 0.44529E-08 -0.31994E-06 2528 0.165E-03 0.185E-03
DAV: 10 -0.755216031421E+04 -0.42492E-08 -0.88080E-07 2488 0.747E-04
513 F= -.75521603E+04 E0= -.75521902E+04 d E =-.379027E-01
curvature: -14.79 expect dE=-0.259E+01 dE for cont linesearch -0.226E-06
trial: gam= 0.88621 g(F)= 0.175E+00 g(S)= 0.000E+00 ort = 0.481E-03 (trialstep = 0.313E+00)
search vector abs. value= 0.121E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755206830967E+04 0.92005E-01 -0.96620E+01 4544 0.714E+00 0.213E+00
DAV: 2 -0.755220756454E+04 -0.13925E+00 -0.18344E+00 4832 0.879E-01 0.138E+00
DAV: 3 -0.755219550701E+04 0.12058E-01 -0.45778E-02 5344 0.185E-01 0.782E-01
DAV: 4 -0.755219449198E+04 0.10150E-02 -0.26628E-02 5064 0.145E-01 0.203E-01
DAV: 5 -0.755219434967E+04 0.14231E-03 -0.54592E-03 5360 0.685E-02 0.120E-01
DAV: 6 -0.755219425327E+04 0.96398E-04 -0.14216E-03 5216 0.347E-02 0.605E-02
DAV: 7 -0.755219422904E+04 0.24237E-04 -0.30677E-04 5080 0.148E-02 0.337E-02
DAV: 8 -0.755219422022E+04 0.88171E-05 -0.74335E-05 5320 0.810E-03 0.144E-02
DAV: 9 -0.755219421958E+04 0.63743E-06 -0.24083E-05 3520 0.491E-03 0.629E-03
DAV: 10 -0.755219421963E+04 -0.50466E-07 -0.64540E-06 2696 0.220E-03
514 F= -.75521942E+04 E0= -.75522243E+04 d E =-.339054E-01
trial-energy change: -0.033905 1 .order -0.033813 -0.054940 -0.012686
step: 0.4059(harm= 0.4075) dis= 0.02358 next Energy= -7552.196095 (dE=-0.358E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755218515519E+04 0.90644E-02 -0.84217E+00 4544 0.211E+00 0.626E-01
DAV: 2 -0.755219721127E+04 -0.12056E-01 -0.15965E-01 4832 0.260E-01 0.408E-01
DAV: 3 -0.755219619280E+04 0.10185E-02 -0.39912E-03 5328 0.548E-02 0.230E-01
DAV: 4 -0.755219612357E+04 0.69222E-04 -0.23393E-03 5072 0.433E-02 0.610E-02
DAV: 5 -0.755219610814E+04 0.15433E-04 -0.48548E-04 5304 0.207E-02 0.367E-02
DAV: 6 -0.755219609714E+04 0.11001E-04 -0.12514E-04 5200 0.105E-02 0.183E-02
DAV: 7 -0.755219609512E+04 0.20255E-05 -0.28293E-05 3920 0.447E-03 0.101E-02
DAV: 8 -0.755219609438E+04 0.73301E-06 -0.65854E-06 2616 0.249E-03 0.449E-03
DAV: 9 -0.755219609431E+04 0.70373E-07 -0.26998E-06 2544 0.164E-03 0.190E-03
DAV: 10 -0.755219609434E+04 -0.29861E-07 -0.93613E-07 2496 0.787E-04
515 F= -.75521961E+04 E0= -.75522262E+04 d E =-.357801E-01
curvature: -14.04 expect dE=-0.255E+01 dE for cont linesearch -0.398E-08
trial: gam= 1.04466 g(F)= 0.181E+00 g(S)= 0.000E+00 ort = 0.585E-04 (trialstep = 0.300E+00)
search vector abs. value= 0.134E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755210232563E+04 0.93769E-01 -0.98212E+01 4544 0.720E+00 0.215E+00
DAV: 2 -0.755224406660E+04 -0.14174E+00 -0.18628E+00 4824 0.885E-01 0.139E+00
DAV: 3 -0.755223182737E+04 0.12239E-01 -0.46204E-02 5344 0.184E-01 0.781E-01
DAV: 4 -0.755223079794E+04 0.10294E-02 -0.25873E-02 5072 0.143E-01 0.197E-01
DAV: 5 -0.755223072788E+04 0.70065E-04 -0.53318E-03 5328 0.665E-02 0.118E-01
DAV: 6 -0.755223063670E+04 0.91176E-04 -0.13540E-03 5240 0.341E-02 0.612E-02
DAV: 7 -0.755223060680E+04 0.29902E-04 -0.29963E-04 5096 0.150E-02 0.338E-02
DAV: 8 -0.755223059724E+04 0.95601E-05 -0.78368E-05 5304 0.821E-03 0.149E-02
DAV: 9 -0.755223059637E+04 0.86974E-06 -0.25748E-05 3584 0.497E-03 0.623E-03
DAV: 10 -0.755223059638E+04 -0.66648E-08 -0.68163E-06 2720 0.220E-03
516 F= -.75522306E+04 E0= -.75522607E+04 d E =-.345020E-01
trial-energy change: -0.034502 1 .order -0.034526 -0.054435 -0.014618
step: 0.4101(harm= 0.4101) dis= 0.02454 next Energy= -7552.233304 (dE=-0.372E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755221608332E+04 0.14513E-01 -0.13238E+01 4544 0.264E+00 0.785E-01
DAV: 2 -0.755223503071E+04 -0.18947E-01 -0.25039E-01 4816 0.325E-01 0.509E-01
DAV: 3 -0.755223342505E+04 0.16057E-02 -0.62209E-03 5336 0.678E-02 0.285E-01
DAV: 4 -0.755223331557E+04 0.10948E-03 -0.35169E-03 5056 0.527E-02 0.729E-02
DAV: 5 -0.755223330380E+04 0.11773E-04 -0.72513E-04 5344 0.247E-02 0.446E-02
DAV: 6 -0.755223328840E+04 0.15394E-04 -0.18308E-04 5232 0.127E-02 0.229E-02
DAV: 7 -0.755223328448E+04 0.39224E-05 -0.43787E-05 4800 0.561E-03 0.126E-02
DAV: 8 -0.755223328301E+04 0.14701E-05 -0.97962E-06 2824 0.303E-03 0.572E-03
DAV: 9 -0.755223328290E+04 0.11225E-06 -0.45671E-06 2568 0.208E-03 0.232E-03
DAV: 10 -0.755223328293E+04 -0.28376E-07 -0.15656E-06 2512 0.981E-04
517 F= -.75522333E+04 E0= -.75522633E+04 d E =-.371886E-01
curvature: -15.11 expect dE=-0.296E+01 dE for cont linesearch -0.359E-07
trial: gam= 1.07538 g(F)= 0.196E+00 g(S)= 0.000E+00 ort = 0.178E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.157E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755214451970E+04 0.88763E-01 -0.96389E+01 4544 0.713E+00 0.213E+00
DAV: 2 -0.755228290528E+04 -0.13839E+00 -0.18224E+00 4816 0.876E-01 0.138E+00
DAV: 3 -0.755227104368E+04 0.11862E-01 -0.45595E-02 5360 0.181E-01 0.773E-01
DAV: 4 -0.755226999388E+04 0.10498E-02 -0.26296E-02 5000 0.139E-01 0.182E-01
DAV: 5 -0.755226999722E+04 -0.33460E-05 -0.63497E-03 5344 0.626E-02 0.108E-01
DAV: 6 -0.755226994017E+04 0.57051E-04 -0.17416E-03 5248 0.329E-02 0.588E-02
DAV: 7 -0.755226991056E+04 0.29608E-04 -0.44195E-04 5032 0.153E-02 0.335E-02
DAV: 8 -0.755226989945E+04 0.11114E-04 -0.74630E-05 5328 0.834E-03 0.145E-02
DAV: 9 -0.755226989908E+04 0.37072E-06 -0.26167E-05 3752 0.466E-03 0.567E-03
DAV: 10 -0.755226989908E+04 -0.60245E-08 -0.54784E-06 2680 0.193E-03
518 F= -.75522699E+04 E0= -.75523000E+04 d E =-.366162E-01
trial-energy change: -0.036616 1 .order -0.036687 -0.053933 -0.019441
step: 0.4299(harm= 0.4299) dis= 0.02758 next Energy= -7552.275449 (dE=-0.422E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755223568465E+04 0.34214E-01 -0.30623E+01 4544 0.402E+00 0.119E+00
DAV: 2 -0.755227943370E+04 -0.43749E-01 -0.57777E-01 4816 0.493E-01 0.775E-01
DAV: 3 -0.755227573141E+04 0.37023E-02 -0.14464E-02 5360 0.102E-01 0.433E-01
DAV: 4 -0.755227543969E+04 0.29172E-03 -0.83891E-03 4960 0.785E-02 0.102E-01
DAV: 5 -0.755227543732E+04 0.23675E-05 -0.20234E-03 5368 0.353E-02 0.611E-02
DAV: 6 -0.755227541821E+04 0.19113E-04 -0.52894E-04 5288 0.186E-02 0.332E-02
DAV: 7 -0.755227540874E+04 0.94683E-05 -0.13691E-04 5016 0.863E-03 0.189E-02
DAV: 8 -0.755227540494E+04 0.37971E-05 -0.22219E-05 3504 0.470E-03 0.835E-03
DAV: 9 -0.755227540487E+04 0.73167E-07 -0.10157E-05 2896 0.289E-03 0.324E-03
DAV: 10 -0.755227540490E+04 -0.28114E-07 -0.25222E-06 2544 0.125E-03
519 F= -.75522754E+04 E0= -.75523055E+04 d E =-.421220E-01
curvature: -17.16 expect dE=-0.355E+01 dE for cont linesearch -0.487E-06
trial: gam= 1.05706 g(F)= 0.207E+00 g(S)= 0.000E+00 ort = 0.666E-03 (trialstep = 0.271E+00)
search vector abs. value= 0.177E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755217555034E+04 0.99855E-01 -0.10533E+02 4544 0.746E+00 0.222E+00
DAV: 2 -0.755232651447E+04 -0.15096E+00 -0.19903E+00 4832 0.916E-01 0.144E+00
DAV: 3 -0.755231341086E+04 0.13104E-01 -0.49506E-02 5352 0.191E-01 0.813E-01
DAV: 4 -0.755231226204E+04 0.11488E-02 -0.29145E-02 5024 0.148E-01 0.195E-01
DAV: 5 -0.755231222351E+04 0.38532E-04 -0.62400E-03 5344 0.669E-02 0.115E-01
DAV: 6 -0.755231216891E+04 0.54602E-04 -0.17046E-03 5248 0.349E-02 0.628E-02
DAV: 7 -0.755231213450E+04 0.34413E-04 -0.40775E-04 5048 0.160E-02 0.354E-02
DAV: 8 -0.755231212307E+04 0.11430E-04 -0.85173E-05 5336 0.868E-03 0.143E-02
DAV: 9 -0.755231212353E+04 -0.46031E-06 -0.26385E-05 3720 0.474E-03 0.613E-03
DAV: 10 -0.755231212362E+04 -0.94413E-07 -0.54171E-06 2664 0.199E-03
520 F= -.75523121E+04 E0= -.75523425E+04 d E =-.367187E-01
trial-energy change: -0.036719 1 .order -0.036632 -0.056196 -0.017068
step: 0.3886(harm= 0.3886) dis= 0.02622 next Energy= -7552.315760 (dE=-0.404E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755228983267E+04 0.22291E-01 -0.20045E+01 4544 0.325E+00 0.966E-01
DAV: 2 -0.755231841393E+04 -0.28581E-01 -0.37828E-01 4832 0.399E-01 0.629E-01
DAV: 3 -0.755231596768E+04 0.24462E-02 -0.93464E-03 5352 0.835E-02 0.353E-01
DAV: 4 -0.755231578400E+04 0.18368E-03 -0.55520E-03 4912 0.644E-02 0.845E-02
DAV: 5 -0.755231577485E+04 0.91518E-05 -0.11418E-03 5344 0.292E-02 0.504E-02
DAV: 6 -0.755231576368E+04 0.11163E-04 -0.29024E-04 5272 0.152E-02 0.275E-02
DAV: 7 -0.755231575717E+04 0.65170E-05 -0.63645E-05 4968 0.696E-03 0.155E-02
DAV: 8 -0.755231575479E+04 0.23783E-05 -0.14755E-05 3176 0.379E-03 0.640E-03
DAV: 9 -0.755231575496E+04 -0.17488E-06 -0.64409E-06 2648 0.231E-03 0.268E-03
DAV: 10 -0.755231575502E+04 -0.59168E-07 -0.16157E-06 2520 0.101E-03
521 F= -.75523158E+04 E0= -.75523462E+04 d E =-.403501E-01
curvature: -16.57 expect dE=-0.315E+01 dE for cont linesearch -0.175E-05
trial: gam= 0.92557 g(F)= 0.190E+00 g(S)= 0.000E+00 ort =-0.137E-02 (trialstep = 0.294E+00)
search vector abs. value= 0.154E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755220987883E+04 0.10588E+00 -0.10825E+02 4544 0.756E+00 0.225E+00
DAV: 2 -0.755236539290E+04 -0.15551E+00 -0.20485E+00 4832 0.929E-01 0.146E+00
DAV: 3 -0.755235193418E+04 0.13459E-01 -0.50911E-02 5360 0.194E-01 0.825E-01
DAV: 4 -0.755235087699E+04 0.10572E-02 -0.29280E-02 5088 0.152E-01 0.213E-01
DAV: 5 -0.755235074223E+04 0.13476E-03 -0.62785E-03 5296 0.724E-02 0.129E-01
DAV: 6 -0.755235061651E+04 0.12572E-03 -0.16528E-03 5208 0.376E-02 0.656E-02
DAV: 7 -0.755235058711E+04 0.29400E-04 -0.42906E-04 5096 0.165E-02 0.358E-02
DAV: 8 -0.755235057704E+04 0.10075E-04 -0.10011E-04 5336 0.867E-03 0.163E-02
DAV: 9 -0.755235057573E+04 0.13058E-05 -0.38008E-05 3752 0.537E-03 0.689E-03
DAV: 10 -0.755235057575E+04 -0.25640E-07 -0.85042E-06 2736 0.240E-03
522 F= -.75523506E+04 E0= -.75523811E+04 d E =-.348207E-01
trial-energy change: -0.034821 1 .order -0.034846 -0.055477 -0.014214
step: 0.3955(harm= 0.3955) dis= 0.02473 next Energy= -7552.353049 (dE=-0.373E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755233638971E+04 0.14186E-01 -0.12847E+01 4544 0.260E+00 0.774E-01
DAV: 2 -0.755235467658E+04 -0.18287E-01 -0.24236E-01 4824 0.320E-01 0.503E-01
DAV: 3 -0.755235313093E+04 0.15456E-02 -0.60352E-03 5344 0.670E-02 0.282E-01
DAV: 4 -0.755235303886E+04 0.92066E-04 -0.35003E-03 5040 0.525E-02 0.744E-02
DAV: 5 -0.755235301958E+04 0.19280E-04 -0.73663E-04 5320 0.252E-02 0.458E-02
DAV: 6 -0.755235300139E+04 0.18195E-04 -0.19246E-04 5240 0.131E-02 0.228E-02
DAV: 7 -0.755235299815E+04 0.32339E-05 -0.51151E-05 4904 0.572E-03 0.125E-02
DAV: 8 -0.755235299680E+04 0.13529E-05 -0.10828E-05 2800 0.302E-03 0.587E-03
DAV: 9 -0.755235299664E+04 0.16406E-06 -0.53842E-06 2560 0.209E-03 0.240E-03
DAV: 10 -0.755235299666E+04 -0.24913E-07 -0.16391E-06 2504 0.992E-04
523 F= -.75523530E+04 E0= -.75523835E+04 d E =-.372416E-01
curvature: -16.11 expect dE=-0.305E+01 dE for cont linesearch -0.179E-06
trial: gam= 0.98687 g(F)= 0.190E+00 g(S)= 0.000E+00 ort =-0.414E-03 (trialstep = 0.314E+00)
search vector abs. value= 0.151E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755222892792E+04 0.12407E+00 -0.12246E+02 4544 0.805E+00 0.240E+00
DAV: 2 -0.755240559632E+04 -0.17667E+00 -0.23264E+00 4840 0.989E-01 0.155E+00
DAV: 3 -0.755239050417E+04 0.15092E-01 -0.58766E-02 5368 0.206E-01 0.878E-01
DAV: 4 -0.755238939283E+04 0.11113E-02 -0.33971E-02 5096 0.163E-01 0.240E-01
DAV: 5 -0.755238920088E+04 0.19195E-03 -0.10431E-02 5264 0.825E-02 0.146E-01
DAV: 6 -0.755238898670E+04 0.21418E-03 -0.22639E-03 5128 0.422E-02 0.714E-02
DAV: 7 -0.755238896274E+04 0.23962E-04 -0.62183E-04 5192 0.185E-02 0.389E-02
DAV: 8 -0.755238894898E+04 0.13759E-04 -0.97568E-05 5312 0.890E-03 0.178E-02
DAV: 9 -0.755238894797E+04 0.10183E-05 -0.38601E-05 4328 0.570E-03 0.745E-03
DAV: 10 -0.755238894772E+04 0.25006E-06 -0.89853E-06 2784 0.247E-03
524 F= -.75523889E+04 E0= -.75524195E+04 d E =-.359511E-01
trial-energy change: -0.035951 1 .order -0.036055 -0.059463 -0.012647
step: 0.4009(harm= 0.3994) dis= 0.02465 next Energy= -7552.390683 (dE=-0.377E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755237862333E+04 0.10325E-01 -0.92483E+00 4544 0.221E+00 0.658E-01
DAV: 2 -0.755239182904E+04 -0.13206E-01 -0.17504E-01 4832 0.271E-01 0.426E-01
DAV: 3 -0.755239073256E+04 0.10965E-02 -0.44491E-03 5352 0.569E-02 0.239E-01
DAV: 4 -0.755239067525E+04 0.57317E-04 -0.26171E-03 5112 0.451E-02 0.665E-02
DAV: 5 -0.755239065771E+04 0.17535E-04 -0.78573E-04 5272 0.229E-02 0.409E-02
DAV: 6 -0.755239064016E+04 0.17548E-04 -0.16531E-04 5112 0.116E-02 0.198E-02
DAV: 7 -0.755239063824E+04 0.19232E-05 -0.46136E-05 4768 0.511E-03 0.108E-02
DAV: 8 -0.755239063705E+04 0.11925E-05 -0.66976E-06 2640 0.249E-03 0.502E-03
DAV: 9 -0.755239063693E+04 0.11639E-06 -0.34979E-06 2544 0.176E-03 0.200E-03
DAV: 10 -0.755239063693E+04 0.96043E-09 -0.11465E-06 2504 0.835E-04
525 F= -.75523906E+04 E0= -.75524211E+04 d E =-.376403E-01
curvature: -15.99 expect dE=-0.295E+01 dE for cont linesearch -0.683E-06
trial: gam= 0.97845 g(F)= 0.184E+00 g(S)= 0.000E+00 ort =-0.804E-03 (trialstep = 0.332E+00)
search vector abs. value= 0.147E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755225560386E+04 0.13503E+00 -0.13191E+02 4544 0.835E+00 0.250E+00
DAV: 2 -0.755244526150E+04 -0.18966E+00 -0.25022E+00 4824 0.102E+00 0.161E+00
DAV: 3 -0.755242893052E+04 0.16331E-01 -0.63830E-02 5368 0.215E-01 0.914E-01
DAV: 4 -0.755242765652E+04 0.12740E-02 -0.39723E-02 5056 0.170E-01 0.240E-01
DAV: 5 -0.755242754148E+04 0.11504E-03 -0.13291E-02 5288 0.846E-02 0.149E-01
DAV: 6 -0.755242732079E+04 0.22070E-03 -0.25445E-03 5112 0.443E-02 0.751E-02
DAV: 7 -0.755242729329E+04 0.27498E-04 -0.67872E-04 5168 0.195E-02 0.406E-02
DAV: 8 -0.755242727954E+04 0.13745E-04 -0.10660E-04 5320 0.930E-03 0.181E-02
DAV: 9 -0.755242727907E+04 0.47431E-06 -0.42473E-05 4512 0.575E-03 0.724E-03
DAV: 10 -0.755242727906E+04 0.11118E-07 -0.75399E-06 2824 0.238E-03
526 F= -.75524273E+04 E0= -.75524580E+04 d E =-.366421E-01
trial-energy change: -0.036642 1 .order -0.036601 -0.060849 -0.012353
step: 0.4163(harm= 0.4163) dis= 0.02506 next Energy= -7552.428812 (dE=-0.382E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755241772391E+04 0.95552E-02 -0.85605E+00 4544 0.213E+00 0.633E-01
DAV: 2 -0.755242991850E+04 -0.12195E-01 -0.16190E-01 4816 0.261E-01 0.411E-01
DAV: 3 -0.755242890102E+04 0.10175E-02 -0.40866E-03 5336 0.550E-02 0.231E-01
DAV: 4 -0.755242884219E+04 0.58831E-04 -0.26272E-03 5072 0.434E-02 0.609E-02
DAV: 5 -0.755242883126E+04 0.10930E-04 -0.82555E-04 5296 0.215E-02 0.382E-02
DAV: 6 -0.755242881705E+04 0.14215E-04 -0.13578E-04 5096 0.113E-02 0.193E-02
DAV: 7 -0.755242881496E+04 0.20847E-05 -0.38342E-05 4512 0.500E-03 0.104E-02
DAV: 8 -0.755242881402E+04 0.93813E-06 -0.67926E-06 2632 0.245E-03 0.476E-03
DAV: 9 -0.755242881396E+04 0.58993E-07 -0.31776E-06 2544 0.166E-03 0.175E-03
DAV: 10 -0.755242881400E+04 -0.31723E-07 -0.90106E-07 2504 0.765E-04
527 F= -.75524288E+04 E0= -.75524596E+04 d E =-.381771E-01
curvature: -16.66 expect dE=-0.315E+01 dE for cont linesearch -0.506E-06
trial: gam= 1.02145 g(F)= 0.189E+00 g(S)= 0.000E+00 ort =-0.668E-03 (trialstep = 0.330E+00)
search vector abs. value= 0.155E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755228550978E+04 0.14330E+00 -0.13781E+02 4544 0.853E+00 0.255E+00
DAV: 2 -0.755248395265E+04 -0.19844E+00 -0.26138E+00 4816 0.105E+00 0.165E+00
DAV: 3 -0.755246684190E+04 0.17111E-01 -0.65197E-02 5352 0.219E-01 0.936E-01
DAV: 4 -0.755246529494E+04 0.15470E-02 -0.38388E-02 5024 0.172E-01 0.229E-01
DAV: 5 -0.755246522682E+04 0.68115E-04 -0.79459E-03 5336 0.777E-02 0.137E-01
DAV: 6 -0.755246514432E+04 0.82502E-04 -0.22765E-03 5280 0.413E-02 0.748E-02
DAV: 7 -0.755246509208E+04 0.52239E-04 -0.52041E-04 5056 0.190E-02 0.413E-02
DAV: 8 -0.755246507711E+04 0.14978E-04 -0.12287E-04 5328 0.102E-02 0.182E-02
DAV: 9 -0.755246507630E+04 0.80184E-06 -0.41299E-05 4472 0.606E-03 0.765E-03
DAV: 10 -0.755246507621E+04 0.94034E-07 -0.91620E-06 2928 0.258E-03
528 F= -.75524651E+04 E0= -.75524961E+04 d E =-.362622E-01
trial-energy change: -0.036262 1 .order -0.036299 -0.062206 -0.010392
step: 0.3963(harm= 0.3963) dis= 0.02473 next Energy= -7552.466155 (dE=-0.373E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755245892324E+04 0.61531E-02 -0.55437E+00 4544 0.171E+00 0.509E-01
DAV: 2 -0.755246681419E+04 -0.78909E-02 -0.10481E-01 4824 0.210E-01 0.331E-01
DAV: 3 -0.755246615468E+04 0.65951E-03 -0.26082E-03 5336 0.441E-02 0.186E-01
DAV: 4 -0.755246610997E+04 0.44709E-04 -0.15663E-03 5056 0.346E-02 0.460E-02
DAV: 5 -0.755246610581E+04 0.41616E-05 -0.32144E-04 5320 0.157E-02 0.280E-02
DAV: 6 -0.755246610160E+04 0.42068E-05 -0.87781E-05 5136 0.842E-03 0.152E-02
DAV: 7 -0.755246609939E+04 0.22122E-05 -0.19003E-05 3024 0.388E-03 0.829E-03
DAV: 8 -0.755246609879E+04 0.60257E-06 -0.52863E-06 2568 0.215E-03 0.364E-03
DAV: 9 -0.755246609874E+04 0.45024E-07 -0.20056E-06 2512 0.136E-03 0.149E-03
DAV: 10 -0.755246609874E+04 0.29104E-10 -0.63965E-07 2472 0.645E-04
529 F= -.75524661E+04 E0= -.75524971E+04 d E =-.372847E-01
curvature: -16.31 expect dE=-0.308E+01 dE for cont linesearch -0.215E-06
trial: gam= 1.00338 g(F)= 0.189E+00 g(S)= 0.000E+00 ort =-0.452E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.158E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755231348574E+04 0.15261E+00 -0.14654E+02 4544 0.880E+00 0.263E+00
DAV: 2 -0.755252408233E+04 -0.21060E+00 -0.27772E+00 4832 0.108E+00 0.170E+00
DAV: 3 -0.755250605145E+04 0.18031E-01 -0.69130E-02 5360 0.224E-01 0.963E-01
DAV: 4 -0.755250451982E+04 0.15316E-02 -0.40172E-02 5056 0.178E-01 0.241E-01
DAV: 5 -0.755250441417E+04 0.10564E-03 -0.83064E-03 5320 0.808E-02 0.145E-01
DAV: 6 -0.755250429442E+04 0.11976E-03 -0.23204E-03 5248 0.428E-02 0.767E-02
DAV: 7 -0.755250424225E+04 0.52167E-04 -0.46847E-04 5072 0.191E-02 0.424E-02
DAV: 8 -0.755250422779E+04 0.14461E-04 -0.13939E-04 5344 0.106E-02 0.196E-02
DAV: 9 -0.755250422575E+04 0.20353E-05 -0.52744E-05 4544 0.656E-03 0.828E-03
DAV: 10 -0.755250422559E+04 0.16444E-06 -0.13385E-05 2984 0.273E-03
530 F= -.75525042E+04 E0= -.75525353E+04 d E =-.381268E-01
trial-energy change: -0.038127 1 .order -0.038210 -0.063502 -0.012917
step: 0.4230(harm= 0.4230) dis= 0.02711 next Energy= -7552.505958 (dE=-0.399E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755249350571E+04 0.10720E-01 -0.95556E+00 4544 0.225E+00 0.669E-01
DAV: 2 -0.755250707470E+04 -0.13569E-01 -0.18034E-01 4824 0.275E-01 0.433E-01
DAV: 3 -0.755250595168E+04 0.11230E-02 -0.45072E-03 5328 0.576E-02 0.243E-01
DAV: 4 -0.755250588246E+04 0.69218E-04 -0.26249E-03 5048 0.455E-02 0.617E-02
DAV: 5 -0.755250587390E+04 0.85600E-05 -0.52858E-04 5280 0.209E-02 0.383E-02
DAV: 6 -0.755250586360E+04 0.10296E-04 -0.14080E-04 5216 0.111E-02 0.199E-02
DAV: 7 -0.755250586025E+04 0.33562E-05 -0.31210E-05 4040 0.493E-03 0.110E-02
DAV: 8 -0.755250585924E+04 0.10069E-05 -0.81721E-06 2664 0.278E-03 0.528E-03
DAV: 9 -0.755250585905E+04 0.18618E-06 -0.37176E-06 2544 0.188E-03 0.213E-03
DAV: 10 -0.755250585906E+04 -0.22701E-08 -0.12808E-06 2496 0.877E-04
531 F= -.75525059E+04 E0= -.75525369E+04 d E =-.397603E-01
curvature: -17.73 expect dE=-0.336E+01 dE for cont linesearch -0.685E-09
trial: gam= 0.99899 g(F)= 0.189E+00 g(S)= 0.000E+00 ort = 0.247E-04 (trialstep = 0.351E+00)
search vector abs. value= 0.160E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755233467056E+04 0.17119E+00 -0.16057E+02 4544 0.921E+00 0.276E+00
DAV: 2 -0.755256581121E+04 -0.23114E+00 -0.30480E+00 4816 0.113E+00 0.178E+00
DAV: 3 -0.755254593144E+04 0.19880E-01 -0.77483E-02 5360 0.237E-01 0.101E+00
DAV: 4 -0.755254428795E+04 0.16435E-02 -0.47293E-02 5048 0.187E-01 0.261E-01
DAV: 5 -0.755254418548E+04 0.10247E-03 -0.14977E-02 5360 0.911E-02 0.163E-01
DAV: 6 -0.755254393414E+04 0.25134E-03 -0.38689E-03 5104 0.492E-02 0.838E-02
DAV: 7 -0.755254389543E+04 0.38706E-04 -0.76147E-04 5112 0.220E-02 0.450E-02
DAV: 8 -0.755254387817E+04 0.17263E-04 -0.13597E-04 5336 0.105E-02 0.203E-02
DAV: 9 -0.755254387772E+04 0.45309E-06 -0.57572E-05 4952 0.655E-03 0.825E-03
DAV: 10 -0.755254387760E+04 0.11787E-06 -0.93192E-06 2976 0.262E-03
532 F= -.75525439E+04 E0= -.75525748E+04 d E =-.380185E-01
trial-energy change: -0.038019 1 .order -0.037934 -0.066376 -0.009492
step: 0.4092(harm= 0.4092) dis= 0.02676 next Energy= -7552.544585 (dE=-0.387E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755253883952E+04 0.50382E-02 -0.44720E+00 4544 0.154E+00 0.458E-01
DAV: 2 -0.755254520182E+04 -0.63623E-02 -0.84605E-02 4824 0.188E-01 0.297E-01
DAV: 3 -0.755254467592E+04 0.52590E-03 -0.21467E-03 5360 0.398E-02 0.167E-01
DAV: 4 -0.755254464536E+04 0.30559E-04 -0.13280E-03 5072 0.314E-02 0.437E-02
DAV: 5 -0.755254464001E+04 0.53484E-05 -0.39784E-04 5296 0.153E-02 0.276E-02
DAV: 6 -0.755254463283E+04 0.71751E-05 -0.11277E-04 5008 0.824E-03 0.142E-02
DAV: 7 -0.755254463150E+04 0.13348E-05 -0.20826E-05 3128 0.373E-03 0.748E-03
DAV: 8 -0.755254463113E+04 0.36796E-06 -0.45275E-06 2560 0.190E-03 0.347E-03
DAV: 9 -0.755254463107E+04 0.61613E-07 -0.16944E-06 2512 0.122E-03 0.132E-03
DAV: 10 -0.755254463108E+04 -0.15891E-07 -0.53847E-07 2472 0.603E-04
533 F= -.75525446E+04 E0= -.75525755E+04 d E =-.387720E-01
curvature: -17.25 expect dE=-0.339E+01 dE for cont linesearch -0.977E-06
trial: gam= 1.04948 g(F)= 0.197E+00 g(S)= 0.000E+00 ort =-0.950E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.178E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755238155961E+04 0.16307E+00 -0.15410E+02 4544 0.902E+00 0.270E+00
DAV: 2 -0.755260385829E+04 -0.22230E+00 -0.29285E+00 4832 0.111E+00 0.174E+00
DAV: 3 -0.755258469496E+04 0.19163E-01 -0.73492E-02 5352 0.232E-01 0.990E-01
DAV: 4 -0.755258311626E+04 0.15787E-02 -0.46784E-02 5032 0.182E-01 0.249E-01
DAV: 5 -0.755258302873E+04 0.87535E-04 -0.14990E-02 5368 0.875E-02 0.153E-01
DAV: 6 -0.755258283828E+04 0.19044E-03 -0.38876E-03 5152 0.473E-02 0.811E-02
DAV: 7 -0.755258279411E+04 0.44171E-04 -0.90845E-04 5048 0.214E-02 0.439E-02
DAV: 8 -0.755258277854E+04 0.15573E-04 -0.13171E-04 5400 0.105E-02 0.202E-02
DAV: 9 -0.755258277741E+04 0.11320E-05 -0.49415E-05 4832 0.660E-03 0.832E-03
DAV: 10 -0.755258277735E+04 0.55967E-07 -0.10505E-05 3024 0.276E-03
534 F= -.75525828E+04 E0= -.75526138E+04 d E =-.381463E-01
trial-energy change: -0.038146 1 .order -0.038182 -0.063696 -0.012668
step: 0.4062(harm= 0.4062) dis= 0.02832 next Energy= -7552.584386 (dE=-0.398E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755257200453E+04 0.10773E-01 -0.94996E+00 4544 0.224E+00 0.667E-01
DAV: 2 -0.755258552973E+04 -0.13525E-01 -0.17969E-01 4832 0.275E-01 0.432E-01
DAV: 3 -0.755258440852E+04 0.11212E-02 -0.44939E-03 5344 0.579E-02 0.243E-01
DAV: 4 -0.755258434336E+04 0.65156E-04 -0.29409E-03 5032 0.456E-02 0.621E-02
DAV: 5 -0.755258433456E+04 0.88079E-05 -0.92248E-04 5344 0.219E-02 0.385E-02
DAV: 6 -0.755258432173E+04 0.12824E-04 -0.16265E-04 5128 0.118E-02 0.203E-02
DAV: 7 -0.755258431886E+04 0.28677E-05 -0.44336E-05 4616 0.537E-03 0.110E-02
DAV: 8 -0.755258431778E+04 0.10818E-05 -0.78093E-06 2664 0.267E-03 0.522E-03
DAV: 9 -0.755258431766E+04 0.12660E-06 -0.36282E-06 2552 0.186E-03 0.202E-03
DAV: 10 -0.755258431768E+04 -0.22934E-07 -0.11627E-06 2504 0.863E-04
535 F= -.75525843E+04 E0= -.75526153E+04 d E =-.396866E-01
curvature: -18.44 expect dE=-0.347E+01 dE for cont linesearch -0.138E-06
trial: gam= 0.95190 g(F)= 0.188E+00 g(S)= 0.000E+00 ort =-0.364E-03 (trialstep = 0.342E+00)
search vector abs. value= 0.163E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755241647091E+04 0.16785E+00 -0.15605E+02 4544 0.908E+00 0.272E+00
DAV: 2 -0.755264181361E+04 -0.22534E+00 -0.29664E+00 4816 0.111E+00 0.175E+00
DAV: 3 -0.755262278363E+04 0.19030E-01 -0.74138E-02 5336 0.231E-01 0.994E-01
DAV: 4 -0.755262100945E+04 0.17742E-02 -0.42763E-02 5024 0.182E-01 0.239E-01
DAV: 5 -0.755262102254E+04 -0.13085E-04 -0.10559E-02 5304 0.828E-02 0.142E-01
DAV: 6 -0.755262091830E+04 0.10424E-03 -0.34804E-03 5240 0.433E-02 0.748E-02
DAV: 7 -0.755262087002E+04 0.48277E-04 -0.69272E-04 5064 0.198E-02 0.426E-02
DAV: 8 -0.755262085353E+04 0.16493E-04 -0.19863E-04 5328 0.108E-02 0.185E-02
DAV: 9 -0.755262085341E+04 0.12157E-06 -0.54157E-05 4672 0.594E-03 0.835E-03
DAV: 10 -0.755262085310E+04 0.30649E-06 -0.85777E-06 2912 0.244E-03
536 F= -.75526209E+04 E0= -.75526521E+04 d E =-.365354E-01
trial-energy change: -0.036535 1 .order -0.036621 -0.064148 -0.009093
step: 0.3980(harm= 0.3980) dis= 0.02682 next Energy= -7552.621690 (dE=-0.374E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755261605748E+04 0.47959E-02 -0.42574E+00 4544 0.150E+00 0.446E-01
DAV: 2 -0.755262211769E+04 -0.60602E-02 -0.80531E-02 4824 0.184E-01 0.289E-01
DAV: 3 -0.755262162703E+04 0.49066E-03 -0.20149E-03 5336 0.384E-02 0.162E-01
DAV: 4 -0.755262159409E+04 0.32935E-04 -0.11659E-03 5048 0.303E-02 0.391E-02
DAV: 5 -0.755262159328E+04 0.81176E-06 -0.27572E-04 5264 0.138E-02 0.237E-02
DAV: 6 -0.755262159029E+04 0.29888E-05 -0.89267E-05 4896 0.722E-03 0.125E-02
DAV: 7 -0.755262158885E+04 0.14449E-05 -0.19445E-05 2768 0.335E-03 0.710E-03
DAV: 8 -0.755262158840E+04 0.44031E-06 -0.56887E-06 2536 0.192E-03 0.329E-03
DAV: 9 -0.755262158837E+04 0.36904E-07 -0.19475E-06 2496 0.113E-03 0.140E-03
DAV: 10 -0.755262158836E+04 0.12747E-07 -0.40995E-07 2464 0.526E-04
537 F= -.75526216E+04 E0= -.75526529E+04 d E =-.372707E-01
curvature: -17.26 expect dE=-0.303E+01 dE for cont linesearch -0.512E-07
trial: gam= 0.93589 g(F)= 0.175E+00 g(S)= 0.000E+00 ort =-0.220E-03 (trialstep = 0.353E+00)
search vector abs. value= 0.144E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755246386621E+04 0.15772E+00 -0.14792E+02 4544 0.884E+00 0.264E+00
DAV: 2 -0.755267682783E+04 -0.21296E+00 -0.28072E+00 4824 0.108E+00 0.170E+00
DAV: 3 -0.755265882944E+04 0.17998E-01 -0.71004E-02 5368 0.226E-01 0.966E-01
DAV: 4 -0.755265723688E+04 0.15926E-02 -0.42453E-02 5048 0.180E-01 0.240E-01
DAV: 5 -0.755265719678E+04 0.40103E-04 -0.12336E-02 5264 0.847E-02 0.147E-01
DAV: 6 -0.755265704103E+04 0.15575E-03 -0.36216E-03 5224 0.441E-02 0.753E-02
DAV: 7 -0.755265699955E+04 0.41477E-04 -0.81150E-04 5048 0.197E-02 0.421E-02
DAV: 8 -0.755265698419E+04 0.15358E-04 -0.14228E-04 5352 0.103E-02 0.184E-02
DAV: 9 -0.755265698378E+04 0.41520E-06 -0.50496E-05 4560 0.591E-03 0.847E-03
DAV: 10 -0.755265698348E+04 0.29270E-06 -0.81703E-06 2888 0.259E-03
538 F= -.75526570E+04 E0= -.75526880E+04 d E =-.353951E-01
trial-energy change: -0.035395 1 .order -0.035317 -0.061788 -0.008846
step: 0.4118(harm= 0.4118) dis= 0.02632 next Energy= -7552.657645 (dE=-0.361E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755265234487E+04 0.46389E-02 -0.41302E+00 4544 0.148E+00 0.439E-01
DAV: 2 -0.755265821713E+04 -0.58723E-02 -0.78101E-02 4832 0.181E-01 0.284E-01
DAV: 3 -0.755265774141E+04 0.47572E-03 -0.19647E-03 5344 0.380E-02 0.160E-01
DAV: 4 -0.755265770978E+04 0.31630E-04 -0.11585E-03 5080 0.302E-02 0.398E-02
DAV: 5 -0.755265770760E+04 0.21805E-05 -0.29009E-04 5200 0.143E-02 0.247E-02
DAV: 6 -0.755265770301E+04 0.45922E-05 -0.68904E-05 4952 0.744E-03 0.127E-02
DAV: 7 -0.755265770174E+04 0.12672E-05 -0.16254E-05 2864 0.335E-03 0.704E-03
DAV: 8 -0.755265770138E+04 0.36260E-06 -0.42161E-06 2560 0.185E-03 0.325E-03
DAV: 9 -0.755265770134E+04 0.37951E-07 -0.15851E-06 2504 0.113E-03 0.146E-03
DAV: 10 -0.755265770134E+04 -0.75670E-09 -0.42150E-07 2464 0.578E-04
539 F= -.75526577E+04 E0= -.75526887E+04 d E =-.361130E-01
curvature: -16.98 expect dE=-0.309E+01 dE for cont linesearch -0.603E-06
trial: gam= 1.04261 g(F)= 0.182E+00 g(S)= 0.000E+00 ort =-0.716E-03 (trialstep = 0.332E+00)
search vector abs. value= 0.159E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755250633079E+04 0.15137E+00 -0.14376E+02 4544 0.871E+00 0.260E+00
DAV: 2 -0.755271319326E+04 -0.20686E+00 -0.27246E+00 4808 0.107E+00 0.168E+00
DAV: 3 -0.755269572337E+04 0.17470E-01 -0.68916E-02 5368 0.223E-01 0.953E-01
DAV: 4 -0.755269429038E+04 0.14330E-02 -0.42159E-02 5032 0.176E-01 0.244E-01
DAV: 5 -0.755269421357E+04 0.76806E-04 -0.13287E-02 5376 0.848E-02 0.152E-01
DAV: 6 -0.755269400397E+04 0.20960E-03 -0.38499E-03 5136 0.464E-02 0.797E-02
DAV: 7 -0.755269396516E+04 0.38818E-04 -0.62179E-04 5104 0.209E-02 0.423E-02
DAV: 8 -0.755269395024E+04 0.14918E-04 -0.12719E-04 5336 0.101E-02 0.190E-02
DAV: 9 -0.755269394960E+04 0.63173E-06 -0.48889E-05 4728 0.623E-03 0.805E-03
DAV: 10 -0.755269394943E+04 0.17727E-06 -0.89133E-06 2912 0.257E-03
540 F= -.75526939E+04 E0= -.75527247E+04 d E =-.362481E-01
trial-energy change: -0.036248 1 .order -0.036348 -0.060146 -0.012551
step: 0.4191(harm= 0.4191) dis= 0.02808 next Energy= -7552.695704 (dE=-0.380E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755268261129E+04 0.11338E-01 -0.99974E+00 4544 0.230E+00 0.683E-01
DAV: 2 -0.755269683069E+04 -0.14219E-01 -0.18872E-01 4816 0.281E-01 0.442E-01
DAV: 3 -0.755269567419E+04 0.11565E-02 -0.47507E-03 5352 0.591E-02 0.249E-01
DAV: 4 -0.755269560534E+04 0.68852E-04 -0.28666E-03 5072 0.465E-02 0.643E-02
DAV: 5 -0.755269559655E+04 0.87832E-05 -0.85259E-04 5328 0.225E-02 0.406E-02
DAV: 6 -0.755269558133E+04 0.15230E-04 -0.27131E-04 5112 0.123E-02 0.212E-02
DAV: 7 -0.755269557848E+04 0.28471E-05 -0.43984E-05 4808 0.555E-03 0.113E-02
DAV: 8 -0.755269557725E+04 0.12330E-05 -0.81906E-06 2712 0.272E-03 0.521E-03
DAV: 9 -0.755269557714E+04 0.10131E-06 -0.41390E-06 2592 0.191E-03 0.207E-03
DAV: 10 -0.755269557715E+04 -0.98080E-08 -0.11949E-06 2520 0.874E-04
541 F= -.75526956E+04 E0= -.75527262E+04 d E =-.378758E-01
curvature: -18.35 expect dE=-0.336E+01 dE for cont linesearch -0.138E-07
trial: gam= 1.00074 g(F)= 0.183E+00 g(S)= 0.000E+00 ort =-0.109E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.161E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755252302571E+04 0.17255E+00 -0.15803E+02 4544 0.914E+00 0.273E+00
DAV: 2 -0.755275177574E+04 -0.22875E+00 -0.30077E+00 4824 0.112E+00 0.176E+00
DAV: 3 -0.755273291586E+04 0.18860E-01 -0.78212E-02 5352 0.234E-01 0.100E+00
DAV: 4 -0.755273150217E+04 0.14137E-02 -0.49851E-02 5056 0.187E-01 0.274E-01
DAV: 5 -0.755273128066E+04 0.22151E-03 -0.21015E-02 5336 0.966E-02 0.170E-01
DAV: 6 -0.755273094083E+04 0.33983E-03 -0.38700E-03 5088 0.506E-02 0.837E-02
DAV: 7 -0.755273091692E+04 0.23906E-04 -0.85164E-04 5232 0.221E-02 0.451E-02
DAV: 8 -0.755273089919E+04 0.17729E-04 -0.12508E-04 5312 0.104E-02 0.215E-02
DAV: 9 -0.755273089775E+04 0.14362E-05 -0.66773E-05 5088 0.695E-03 0.952E-03
DAV: 10 -0.755273089721E+04 0.54631E-06 -0.12159E-05 3000 0.294E-03
542 F= -.75527309E+04 E0= -.75527617E+04 d E =-.353201E-01
trial-energy change: -0.035320 1 .order -0.035509 -0.063097 -0.007921
step: 0.3953(harm= 0.3941) dis= 0.02665 next Energy= -7552.731479 (dE=-0.359E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755272699514E+04 0.39026E-02 -0.34154E+00 4544 0.134E+00 0.399E-01
DAV: 2 -0.755273186501E+04 -0.48699E-02 -0.64654E-02 4856 0.164E-01 0.258E-01
DAV: 3 -0.755273147707E+04 0.38794E-03 -0.16843E-03 5336 0.346E-02 0.145E-01
DAV: 4 -0.755273145858E+04 0.18491E-04 -0.10983E-03 5144 0.276E-02 0.401E-02
DAV: 5 -0.755273145246E+04 0.61209E-05 -0.45427E-04 5152 0.141E-02 0.250E-02
DAV: 6 -0.755273144522E+04 0.72412E-05 -0.90172E-05 4664 0.738E-03 0.124E-02
DAV: 7 -0.755273144439E+04 0.83039E-06 -0.18850E-05 3016 0.336E-03 0.652E-03
DAV: 8 -0.755273144409E+04 0.29293E-06 -0.35808E-06 2536 0.169E-03 0.325E-03
DAV: 9 -0.755273144398E+04 0.11205E-06 -0.14223E-06 2504 0.113E-03 0.138E-03
DAV: 10 -0.755273144397E+04 0.13650E-07 -0.50383E-07 2464 0.593E-04
543 F= -.75527314E+04 E0= -.75527623E+04 d E =-.358668E-01
curvature: -17.31 expect dE=-0.291E+01 dE for cont linesearch -0.660E-06
trial: gam= 0.92442 g(F)= 0.168E+00 g(S)= 0.000E+00 ort =-0.783E-03 (trialstep = 0.355E+00)
search vector abs. value= 0.139E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755257466292E+04 0.15678E+00 -0.14543E+02 4544 0.876E+00 0.262E+00
DAV: 2 -0.755278490422E+04 -0.21024E+00 -0.27609E+00 4816 0.107E+00 0.168E+00
DAV: 3 -0.755276752894E+04 0.17375E-01 -0.68947E-02 5360 0.222E-01 0.952E-01
DAV: 4 -0.755276593599E+04 0.15929E-02 -0.39517E-02 5080 0.174E-01 0.225E-01
DAV: 5 -0.755276590030E+04 0.35692E-04 -0.80907E-03 5296 0.757E-02 0.130E-01
DAV: 6 -0.755276585936E+04 0.40946E-04 -0.24872E-03 5304 0.388E-02 0.673E-02
DAV: 7 -0.755276581562E+04 0.43734E-04 -0.34094E-04 5112 0.161E-02 0.408E-02
DAV: 8 -0.755276580135E+04 0.14276E-04 -0.14075E-04 5320 0.108E-02 0.170E-02
DAV: 9 -0.755276580107E+04 0.27241E-06 -0.33942E-05 4216 0.526E-03 0.765E-03
DAV: 10 -0.755276580083E+04 0.24276E-06 -0.66971E-06 2800 0.221E-03
544 F= -.75527658E+04 E0= -.75527967E+04 d E =-.343569E-01
trial-energy change: -0.034357 1 .order -0.034305 -0.059435 -0.009175
step: 0.4196(harm= 0.4196) dis= 0.02661 next Energy= -7552.766586 (dE=-0.351E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755276026571E+04 0.55354E-02 -0.48464E+00 4544 0.160E+00 0.475E-01
DAV: 2 -0.755276719708E+04 -0.69314E-02 -0.91678E-02 4840 0.196E-01 0.307E-01
DAV: 3 -0.755276664620E+04 0.55089E-03 -0.22856E-03 5344 0.408E-02 0.172E-01
DAV: 4 -0.755276660715E+04 0.39042E-04 -0.13271E-03 5152 0.318E-02 0.410E-02
DAV: 5 -0.755276660435E+04 0.28049E-05 -0.27562E-04 5184 0.139E-02 0.242E-02
DAV: 6 -0.755276660251E+04 0.18364E-05 -0.82877E-05 5008 0.729E-03 0.131E-02
DAV: 7 -0.755276660085E+04 0.16598E-05 -0.16004E-05 2776 0.330E-03 0.784E-03
DAV: 8 -0.755276660024E+04 0.61287E-06 -0.51414E-06 2560 0.211E-03 0.341E-03
DAV: 9 -0.755276660027E+04 -0.28143E-07 -0.20929E-06 2496 0.123E-03 0.139E-03
DAV: 10 -0.755276660028E+04 -0.12311E-07 -0.50727E-07 2472 0.533E-04
545 F= -.75527666E+04 E0= -.75527976E+04 d E =-.351563E-01
curvature: -17.42 expect dE=-0.319E+01 dE for cont linesearch -0.851E-06
trial: gam= 1.08548 g(F)= 0.183E+00 g(S)= 0.000E+00 ort =-0.824E-03 (trialstep = 0.309E+00)
search vector abs. value= 0.166E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755263030954E+04 0.13629E+00 -0.13113E+02 4544 0.832E+00 0.248E+00
DAV: 2 -0.755281949742E+04 -0.18919E+00 -0.24846E+00 4800 0.102E+00 0.160E+00
DAV: 3 -0.755280391141E+04 0.15586E-01 -0.61450E-02 5344 0.212E-01 0.907E-01
DAV: 4 -0.755280251635E+04 0.13951E-02 -0.36551E-02 5096 0.167E-01 0.215E-01
DAV: 5 -0.755280246298E+04 0.53372E-04 -0.78346E-03 5304 0.739E-02 0.125E-01
DAV: 6 -0.755280242314E+04 0.39839E-04 -0.26478E-03 5280 0.380E-02 0.654E-02
DAV: 7 -0.755280238384E+04 0.39302E-04 -0.64897E-04 5048 0.172E-02 0.393E-02
DAV: 8 -0.755280236772E+04 0.16117E-04 -0.16405E-04 5352 0.103E-02 0.157E-02
DAV: 9 -0.755280236852E+04 -0.79873E-06 -0.53206E-05 4400 0.516E-03 0.770E-03
DAV: 10 -0.755280236813E+04 0.39203E-06 -0.67661E-06 2760 0.219E-03
546 F= -.75528024E+04 E0= -.75528332E+04 d E =-.357678E-01
trial-energy change: -0.035768 1 .order -0.035817 -0.056283 -0.015351
step: 0.4245(harm= 0.4245) dis= 0.02996 next Energy= -7552.805296 (dE=-0.387E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755278116874E+04 0.21200E-01 -0.18444E+01 4544 0.312E+00 0.926E-01
DAV: 2 -0.755280752925E+04 -0.26361E-01 -0.34825E-01 4816 0.381E-01 0.599E-01
DAV: 3 -0.755280541965E+04 0.21096E-02 -0.85928E-03 5344 0.796E-02 0.337E-01
DAV: 4 -0.755280526964E+04 0.15002E-03 -0.51378E-03 5136 0.626E-02 0.799E-02
DAV: 5 -0.755280525862E+04 0.11021E-04 -0.10772E-03 5256 0.277E-02 0.470E-02
DAV: 6 -0.755280525310E+04 0.55188E-05 -0.35671E-04 5272 0.142E-02 0.245E-02
DAV: 7 -0.755280524734E+04 0.57541E-05 -0.93243E-05 4632 0.647E-03 0.149E-02
DAV: 8 -0.755280524488E+04 0.24677E-05 -0.19092E-05 3136 0.399E-03 0.613E-03
DAV: 9 -0.755280524502E+04 -0.14782E-06 -0.80191E-06 2616 0.223E-03 0.300E-03
DAV: 10 -0.755280524499E+04 0.36962E-07 -0.16099E-06 2544 0.101E-03
547 F= -.75528052E+04 E0= -.75528360E+04 d E =-.386447E-01
curvature: -19.29 expect dE=-0.360E+01 dE for cont linesearch -0.199E-06
trial: gam= 1.01460 g(F)= 0.187E+00 g(S)= 0.000E+00 ort = 0.414E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.173E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755264731085E+04 0.15793E+00 -0.14622E+02 4544 0.879E+00 0.263E+00
DAV: 2 -0.755285990707E+04 -0.21260E+00 -0.27874E+00 4832 0.108E+00 0.169E+00
DAV: 3 -0.755284280229E+04 0.17105E-01 -0.70857E-02 5344 0.223E-01 0.959E-01
DAV: 4 -0.755284161034E+04 0.11920E-02 -0.44555E-02 5048 0.178E-01 0.258E-01
DAV: 5 -0.755284143400E+04 0.17634E-03 -0.18043E-02 5328 0.905E-02 0.162E-01
DAV: 6 -0.755284113390E+04 0.30011E-03 -0.40206E-03 5096 0.487E-02 0.799E-02
DAV: 7 -0.755284111068E+04 0.23217E-04 -0.75057E-04 5176 0.210E-02 0.431E-02
DAV: 8 -0.755284109426E+04 0.16414E-04 -0.11775E-04 5296 0.989E-03 0.190E-02
DAV: 9 -0.755284109391E+04 0.35294E-06 -0.52618E-05 4792 0.623E-03 0.867E-03
DAV: 10 -0.755284109349E+04 0.41976E-06 -0.96485E-06 2864 0.264E-03
548 F= -.75528411E+04 E0= -.75528717E+04 d E =-.358485E-01
trial-energy change: -0.035849 1 .order -0.035957 -0.059663 -0.012250
step: 0.4027(harm= 0.4013) dis= 0.02950 next Energy= -7552.842702 (dE=-0.375E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755282934485E+04 0.11749E-01 -0.10109E+01 4544 0.231E+00 0.686E-01
DAV: 2 -0.755284386533E+04 -0.14520E-01 -0.19179E-01 4840 0.283E-01 0.442E-01
DAV: 3 -0.755284273965E+04 0.11257E-02 -0.48954E-03 5344 0.591E-02 0.249E-01
DAV: 4 -0.755284268860E+04 0.51049E-04 -0.30446E-03 5104 0.470E-02 0.674E-02
DAV: 5 -0.755284267340E+04 0.15208E-04 -0.11938E-03 5264 0.238E-02 0.427E-02
DAV: 6 -0.755284265298E+04 0.20418E-04 -0.31147E-04 5072 0.127E-02 0.212E-02
DAV: 7 -0.755284265101E+04 0.19688E-05 -0.52659E-05 5000 0.557E-03 0.115E-02
DAV: 8 -0.755284264967E+04 0.13362E-05 -0.75312E-06 2648 0.267E-03 0.524E-03
DAV: 9 -0.755284264960E+04 0.76223E-07 -0.43393E-06 2544 0.191E-03 0.225E-03
DAV: 10 -0.755284264960E+04 -0.11059E-08 -0.12128E-06 2520 0.881E-04
549 F= -.75528426E+04 E0= -.75528732E+04 d E =-.374046E-01
curvature: -18.49 expect dE=-0.326E+01 dE for cont linesearch -0.432E-06
trial: gam= 0.95068 g(F)= 0.176E+00 g(S)= 0.000E+00 ort =-0.635E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.158E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755267831669E+04 0.16433E+00 -0.14865E+02 4544 0.886E+00 0.265E+00
DAV: 2 -0.755289570655E+04 -0.21739E+00 -0.28449E+00 4840 0.109E+00 0.170E+00
DAV: 3 -0.755287848948E+04 0.17217E-01 -0.73550E-02 5360 0.226E-01 0.964E-01
DAV: 4 -0.755287750196E+04 0.98752E-03 -0.48282E-02 5072 0.182E-01 0.277E-01
DAV: 5 -0.755287715648E+04 0.34548E-03 -0.22447E-02 5288 0.976E-02 0.171E-01
DAV: 6 -0.755287679318E+04 0.36330E-03 -0.35181E-03 5072 0.500E-02 0.819E-02
DAV: 7 -0.755287677551E+04 0.17665E-04 -0.84991E-04 5280 0.217E-02 0.445E-02
DAV: 8 -0.755287675794E+04 0.17566E-04 -0.11580E-04 5312 0.100E-02 0.203E-02
DAV: 9 -0.755287675705E+04 0.88976E-06 -0.62219E-05 4896 0.666E-03 0.929E-03
DAV: 10 -0.755287675654E+04 0.51307E-06 -0.11834E-05 2976 0.289E-03
550 F= -.75528768E+04 E0= -.75529074E+04 d E =-.341069E-01
trial-energy change: -0.034107 1 .order -0.034121 -0.058886 -0.009355
step: 0.3990(harm= 0.3990) dis= 0.02828 next Energy= -7552.877654 (dE=-0.350E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755287056871E+04 0.61883E-02 -0.53035E+00 4544 0.167E+00 0.497E-01
DAV: 2 -0.755287823065E+04 -0.76619E-02 -0.10112E-01 4824 0.205E-01 0.320E-01
DAV: 3 -0.755287764921E+04 0.58145E-03 -0.26274E-03 5344 0.429E-02 0.180E-01
DAV: 4 -0.755287763119E+04 0.18014E-04 -0.17503E-03 5112 0.348E-02 0.523E-02
DAV: 5 -0.755287761590E+04 0.15292E-04 -0.79404E-04 5240 0.184E-02 0.322E-02
DAV: 6 -0.755287760322E+04 0.12682E-04 -0.14615E-04 5072 0.941E-03 0.156E-02
DAV: 7 -0.755287760220E+04 0.10165E-05 -0.29985E-05 3968 0.415E-03 0.837E-03
DAV: 8 -0.755287760162E+04 0.57698E-06 -0.46340E-06 2608 0.203E-03 0.390E-03
DAV: 9 -0.755287760154E+04 0.79890E-07 -0.22790E-06 2536 0.141E-03 0.165E-03
DAV: 10 -0.755287760156E+04 -0.11845E-07 -0.73690E-07 2488 0.706E-04
551 F= -.75528776E+04 E0= -.75529083E+04 d E =-.349520E-01
curvature: -17.93 expect dE=-0.297E+01 dE for cont linesearch -0.677E-06
trial: gam= 0.93763 g(F)= 0.166E+00 g(S)= 0.000E+00 ort =-0.771E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.140E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755271936107E+04 0.15824E+00 -0.14255E+02 4544 0.868E+00 0.259E+00
DAV: 2 -0.755292850530E+04 -0.20914E+00 -0.27320E+00 4832 0.107E+00 0.166E+00
DAV: 3 -0.755291196739E+04 0.16538E-01 -0.68012E-02 5384 0.220E-01 0.948E-01
DAV: 4 -0.755291045422E+04 0.15132E-02 -0.39898E-02 5032 0.174E-01 0.229E-01
DAV: 5 -0.755291043611E+04 0.18104E-04 -0.99616E-03 5312 0.784E-02 0.137E-01
DAV: 6 -0.755291035941E+04 0.76706E-04 -0.36691E-03 5200 0.427E-02 0.780E-02
DAV: 7 -0.755291030132E+04 0.58089E-04 -0.89883E-04 5056 0.207E-02 0.428E-02
DAV: 8 -0.755291028278E+04 0.18543E-04 -0.14845E-04 5312 0.104E-02 0.178E-02
DAV: 9 -0.755291028373E+04 -0.95976E-06 -0.50203E-05 4792 0.580E-03 0.777E-03
DAV: 10 -0.755291028346E+04 0.27774E-06 -0.76368E-06 2744 0.237E-03
552 F= -.75529103E+04 E0= -.75529410E+04 d E =-.326819E-01
trial-energy change: -0.032682 1 .order -0.032793 -0.057448 -0.008137
step: 0.4067(harm= 0.4058) dis= 0.02740 next Energy= -7552.910965 (dE=-0.334E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755290560356E+04 0.46802E-02 -0.40071E+00 4544 0.145E+00 0.432E-01
DAV: 2 -0.755291141241E+04 -0.58088E-02 -0.76479E-02 4848 0.178E-01 0.278E-01
DAV: 3 -0.755291097082E+04 0.44158E-03 -0.18921E-03 5368 0.371E-02 0.157E-01
DAV: 4 -0.755291094213E+04 0.28689E-04 -0.11476E-03 5096 0.292E-02 0.384E-02
DAV: 5 -0.755291094046E+04 0.16720E-05 -0.30801E-04 5272 0.134E-02 0.235E-02
DAV: 6 -0.755291093748E+04 0.29829E-05 -0.11086E-04 4880 0.732E-03 0.133E-02
DAV: 7 -0.755291093568E+04 0.17956E-05 -0.26781E-05 2856 0.350E-03 0.708E-03
DAV: 8 -0.755291093523E+04 0.45318E-06 -0.47751E-06 2544 0.184E-03 0.297E-03
DAV: 9 -0.755291093522E+04 0.12864E-07 -0.15731E-06 2520 0.111E-03 0.123E-03
DAV: 10 -0.755291093521E+04 0.59954E-08 -0.41830E-07 2472 0.528E-04
553 F= -.75529109E+04 E0= -.75529416E+04 d E =-.333337E-01
curvature: -17.25 expect dE=-0.294E+01 dE for cont linesearch -0.606E-06
trial: gam= 1.02753 g(F)= 0.171E+00 g(S)= 0.000E+00 ort =-0.702E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.150E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755275479093E+04 0.15614E+00 -0.14269E+02 4544 0.868E+00 0.259E+00
DAV: 2 -0.755296353761E+04 -0.20875E+00 -0.27275E+00 4832 0.106E+00 0.166E+00
DAV: 3 -0.755294723700E+04 0.16301E-01 -0.67870E-02 5352 0.219E-01 0.945E-01
DAV: 4 -0.755294587026E+04 0.13667E-02 -0.39942E-02 5032 0.173E-01 0.231E-01
DAV: 5 -0.755294584970E+04 0.20557E-04 -0.11351E-02 5288 0.793E-02 0.140E-01
DAV: 6 -0.755294574510E+04 0.10461E-03 -0.43226E-03 5192 0.440E-02 0.792E-02
DAV: 7 -0.755294568488E+04 0.60217E-04 -0.97011E-04 5104 0.208E-02 0.423E-02
DAV: 8 -0.755294566826E+04 0.16617E-04 -0.13508E-04 5288 0.102E-02 0.176E-02
DAV: 9 -0.755294566943E+04 -0.11716E-05 -0.44570E-05 4672 0.578E-03 0.792E-03
DAV: 10 -0.755294566927E+04 0.16275E-06 -0.73593E-06 2728 0.240E-03
554 F= -.75529457E+04 E0= -.75529762E+04 d E =-.347341E-01
trial-energy change: -0.034734 1 .order -0.034893 -0.057291 -0.012495
step: 0.4338(harm= 0.4311) dis= 0.03036 next Energy= -7552.947457 (dE=-0.365E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755293177103E+04 0.13898E-01 -0.11735E+01 4544 0.249E+00 0.739E-01
DAV: 2 -0.755294875020E+04 -0.16979E-01 -0.22342E-01 4864 0.305E-01 0.475E-01
DAV: 3 -0.755294746683E+04 0.12834E-02 -0.55223E-03 5360 0.631E-02 0.268E-01
DAV: 4 -0.755294739291E+04 0.73922E-04 -0.33495E-03 5064 0.497E-02 0.661E-02
DAV: 5 -0.755294738885E+04 0.40525E-05 -0.99577E-04 5288 0.230E-02 0.410E-02
DAV: 6 -0.755294737770E+04 0.11155E-04 -0.33458E-04 5160 0.127E-02 0.229E-02
DAV: 7 -0.755294737296E+04 0.47408E-05 -0.86468E-05 4840 0.591E-03 0.122E-02
DAV: 8 -0.755294737150E+04 0.14635E-05 -0.10396E-05 2832 0.292E-03 0.511E-03
DAV: 9 -0.755294737160E+04 -0.10506E-06 -0.45154E-06 2544 0.184E-03 0.212E-03
DAV: 10 -0.755294737161E+04 -0.82073E-08 -0.10024E-06 2512 0.811E-04
555 F= -.75529474E+04 E0= -.75529779E+04 d E =-.364364E-01
curvature: -18.98 expect dE=-0.348E+01 dE for cont linesearch -0.187E-05
trial: gam= 1.07519 g(F)= 0.183E+00 g(S)= 0.000E+00 ort =-0.122E-02 (trialstep = 0.305E+00)
search vector abs. value= 0.175E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755279872863E+04 0.14864E+00 -0.13671E+02 4544 0.849E+00 0.254E+00
DAV: 2 -0.755299885175E+04 -0.20012E+00 -0.26143E+00 4840 0.104E+00 0.162E+00
DAV: 3 -0.755298329994E+04 0.15552E-01 -0.66789E-02 5384 0.215E-01 0.923E-01
DAV: 4 -0.755298260942E+04 0.69052E-03 -0.46735E-02 5088 0.176E-01 0.271E-01
DAV: 5 -0.755298216690E+04 0.44252E-03 -0.22882E-02 5256 0.949E-02 0.165E-01
DAV: 6 -0.755298182841E+04 0.33849E-03 -0.31064E-03 5024 0.485E-02 0.787E-02
DAV: 7 -0.755298181451E+04 0.13902E-04 -0.85787E-04 5272 0.208E-02 0.427E-02
DAV: 8 -0.755298179762E+04 0.16884E-04 -0.10227E-04 5320 0.943E-03 0.187E-02
DAV: 9 -0.755298179772E+04 -0.10102E-06 -0.47573E-05 4704 0.610E-03 0.866E-03
DAV: 10 -0.755298179734E+04 0.38638E-06 -0.97070E-06 2808 0.265E-03
556 F= -.75529818E+04 E0= -.75530123E+04 d E =-.344257E-01
trial-energy change: -0.034426 1 .order -0.034424 -0.055533 -0.013316
step: 0.4014(harm= 0.4014) dis= 0.03052 next Energy= -7552.983896 (dE=-0.365E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755296571920E+04 0.16079E-01 -0.13603E+01 4544 0.268E+00 0.796E-01
DAV: 2 -0.755298541991E+04 -0.19701E-01 -0.25916E-01 4848 0.328E-01 0.511E-01
DAV: 3 -0.755298394755E+04 0.14724E-02 -0.66141E-03 5376 0.683E-02 0.289E-01
DAV: 4 -0.755298391933E+04 0.28221E-04 -0.48552E-03 5112 0.559E-02 0.858E-02
DAV: 5 -0.755298386790E+04 0.51426E-04 -0.24150E-03 5160 0.301E-02 0.521E-02
DAV: 6 -0.755298383390E+04 0.33997E-04 -0.24908E-04 5032 0.153E-02 0.250E-02
DAV: 7 -0.755298383219E+04 0.17136E-05 -0.81820E-05 5280 0.657E-03 0.136E-02
DAV: 8 -0.755298383029E+04 0.19049E-05 -0.91356E-06 2784 0.302E-03 0.607E-03
DAV: 9 -0.755298383030E+04 -0.14203E-07 -0.56442E-06 2584 0.220E-03 0.264E-03
DAV: 10 -0.755298383033E+04 -0.30821E-07 -0.16327E-06 2512 0.103E-03
557 F= -.75529838E+04 E0= -.75530143E+04 d E =-.364587E-01
curvature: -19.29 expect dE=-0.329E+01 dE for cont linesearch -0.752E-06
trial: gam= 0.91955 g(F)= 0.171E+00 g(S)= 0.000E+00 ort =-0.826E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.150E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755283861614E+04 0.14521E+00 -0.13207E+02 4544 0.834E+00 0.249E+00
DAV: 2 -0.755303253358E+04 -0.19392E+00 -0.25316E+00 4816 0.102E+00 0.160E+00
DAV: 3 -0.755301731887E+04 0.15215E-01 -0.63822E-02 5368 0.213E-01 0.914E-01
DAV: 4 -0.755301647344E+04 0.84543E-03 -0.43422E-02 5104 0.173E-01 0.262E-01
DAV: 5 -0.755301618020E+04 0.29324E-03 -0.20071E-02 5280 0.920E-02 0.164E-01
DAV: 6 -0.755301584065E+04 0.33955E-03 -0.31158E-03 5080 0.485E-02 0.779E-02
DAV: 7 -0.755301583028E+04 0.10371E-04 -0.87623E-04 5192 0.205E-02 0.420E-02
DAV: 8 -0.755301581445E+04 0.15829E-04 -0.11431E-04 5368 0.935E-03 0.188E-02
DAV: 9 -0.755301581450E+04 -0.51659E-07 -0.53914E-05 4584 0.584E-03 0.897E-03
DAV: 10 -0.755301581379E+04 0.71607E-06 -0.99175E-06 2744 0.265E-03
558 F= -.75530158E+04 E0= -.75530463E+04 d E =-.319835E-01
trial-energy change: -0.031983 1 .order -0.032040 -0.055084 -0.008996
step: 0.3877(harm= 0.3877) dis= 0.02747 next Energy= -7553.016748 (dE=-0.329E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755300995905E+04 0.58555E-02 -0.50321E+00 4544 0.163E+00 0.484E-01
DAV: 2 -0.755301726514E+04 -0.73061E-02 -0.96112E-02 4832 0.200E-01 0.312E-01
DAV: 3 -0.755301671529E+04 0.54985E-03 -0.23912E-03 5368 0.419E-02 0.177E-01
DAV: 4 -0.755301669855E+04 0.16735E-04 -0.17448E-03 5136 0.340E-02 0.511E-02
DAV: 5 -0.755301668448E+04 0.14072E-04 -0.78457E-04 5192 0.180E-02 0.319E-02
DAV: 6 -0.755301667201E+04 0.12470E-04 -0.91769E-05 5088 0.943E-03 0.153E-02
DAV: 7 -0.755301667118E+04 0.82701E-06 -0.28756E-05 3808 0.402E-03 0.813E-03
DAV: 8 -0.755301667060E+04 0.58091E-06 -0.49336E-06 2576 0.193E-03 0.357E-03
DAV: 9 -0.755301667057E+04 0.32218E-07 -0.23483E-06 2536 0.126E-03 0.152E-03
DAV: 10 -0.755301667056E+04 0.64028E-08 -0.62301E-07 2488 0.632E-04
559 F= -.75530167E+04 E0= -.75530472E+04 d E =-.328402E-01
curvature: -17.08 expect dE=-0.274E+01 dE for cont linesearch -0.871E-07
trial: gam= 0.94183 g(F)= 0.161E+00 g(S)= 0.000E+00 ort =-0.276E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.134E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755287650396E+04 0.14017E+00 -0.12825E+02 4544 0.822E+00 0.246E+00
DAV: 2 -0.755306508719E+04 -0.18858E+00 -0.24584E+00 4824 0.101E+00 0.157E+00
DAV: 3 -0.755305053898E+04 0.14548E-01 -0.60730E-02 5360 0.208E-01 0.895E-01
DAV: 4 -0.755304940987E+04 0.11291E-02 -0.35882E-02 5064 0.164E-01 0.222E-01
DAV: 5 -0.755304937742E+04 0.32450E-04 -0.98582E-03 5304 0.761E-02 0.137E-01
DAV: 6 -0.755304925533E+04 0.12209E-03 -0.32857E-03 5184 0.423E-02 0.757E-02
DAV: 7 -0.755304920884E+04 0.46496E-04 -0.84954E-04 5072 0.197E-02 0.401E-02
DAV: 8 -0.755304919452E+04 0.14318E-04 -0.12841E-04 5352 0.974E-03 0.176E-02
DAV: 9 -0.755304919509E+04 -0.57073E-06 -0.56210E-05 4552 0.567E-03 0.840E-03
DAV: 10 -0.755304919459E+04 0.49913E-06 -0.96419E-06 2768 0.252E-03
560 F= -.75530492E+04 E0= -.75530798E+04 d E =-.325240E-01
trial-energy change: -0.032524 1 .order -0.032633 -0.054023 -0.011243
step: 0.4274(harm= 0.4257) dis= 0.02887 next Energy= -7553.050699 (dE=-0.340E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755303834348E+04 0.10852E-01 -0.92137E+00 4544 0.220E+00 0.655E-01
DAV: 2 -0.755305173836E+04 -0.13395E-01 -0.17585E-01 4848 0.270E-01 0.420E-01
DAV: 3 -0.755305073666E+04 0.10017E-02 -0.43300E-03 5352 0.560E-02 0.238E-01
DAV: 4 -0.755305068449E+04 0.52176E-04 -0.26390E-03 5072 0.440E-02 0.596E-02
DAV: 5 -0.755305068027E+04 0.42217E-05 -0.75251E-04 5320 0.207E-02 0.374E-02
DAV: 6 -0.755305066979E+04 0.10479E-04 -0.21123E-04 5112 0.115E-02 0.204E-02
DAV: 7 -0.755305066645E+04 0.33358E-05 -0.61762E-05 4536 0.528E-03 0.108E-02
DAV: 8 -0.755305066533E+04 0.11201E-05 -0.89064E-06 2688 0.265E-03 0.483E-03
DAV: 9 -0.755305066535E+04 -0.18219E-07 -0.47523E-06 2536 0.171E-03 0.216E-03
DAV: 10 -0.755305066532E+04 0.28813E-07 -0.10681E-06 2512 0.824E-04
561 F= -.75530507E+04 E0= -.75530813E+04 d E =-.339948E-01
curvature: -17.83 expect dE=-0.308E+01 dE for cont linesearch -0.407E-06
trial: gam= 1.07774 g(F)= 0.173E+00 g(S)= 0.000E+00 ort =-0.554E-03 (trialstep = 0.302E+00)
search vector abs. value= 0.158E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755291953476E+04 0.13113E+00 -0.12159E+02 4544 0.800E+00 0.239E+00
DAV: 2 -0.755309871345E+04 -0.17918E+00 -0.23324E+00 4816 0.982E-01 0.152E+00
DAV: 3 -0.755308511175E+04 0.13602E-01 -0.58569E-02 5400 0.201E-01 0.865E-01
DAV: 4 -0.755308432770E+04 0.78405E-03 -0.36929E-02 5080 0.162E-01 0.232E-01
DAV: 5 -0.755308417354E+04 0.15417E-03 -0.16387E-02 5280 0.823E-02 0.147E-01
DAV: 6 -0.755308392031E+04 0.25323E-03 -0.35814E-03 5072 0.441E-02 0.741E-02
DAV: 7 -0.755308389546E+04 0.24843E-04 -0.80731E-04 5200 0.193E-02 0.396E-02
DAV: 8 -0.755308388100E+04 0.14468E-04 -0.10067E-04 5312 0.917E-03 0.169E-02
DAV: 9 -0.755308388164E+04 -0.64369E-06 -0.39546E-05 4392 0.565E-03 0.815E-03
DAV: 10 -0.755308388141E+04 0.23263E-06 -0.85684E-06 2720 0.252E-03
562 F= -.75530839E+04 E0= -.75531146E+04 d E =-.332161E-01
trial-energy change: -0.033216 1 .order -0.033234 -0.052108 -0.014359
step: 0.4175(harm= 0.4175) dis= 0.03051 next Energy= -7553.086630 (dE=-0.360E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755306287285E+04 0.21009E-01 -0.17596E+01 4544 0.304E+00 0.906E-01
DAV: 2 -0.755308858562E+04 -0.25713E-01 -0.33654E-01 4832 0.373E-01 0.579E-01
DAV: 3 -0.755308668372E+04 0.19019E-02 -0.83969E-03 5392 0.768E-02 0.327E-01
DAV: 4 -0.755308661768E+04 0.66045E-04 -0.55176E-03 5088 0.617E-02 0.892E-02
DAV: 5 -0.755308658921E+04 0.28471E-04 -0.25519E-03 5256 0.318E-02 0.570E-02
DAV: 6 -0.755308654866E+04 0.40550E-04 -0.41439E-04 5104 0.169E-02 0.282E-02
DAV: 7 -0.755308654555E+04 0.31041E-05 -0.11630E-04 5184 0.732E-03 0.152E-02
DAV: 8 -0.755308654325E+04 0.23021E-05 -0.12574E-05 3120 0.352E-03 0.678E-03
DAV: 9 -0.755308654334E+04 -0.91386E-07 -0.69972E-06 2640 0.249E-03 0.319E-03
DAV: 10 -0.755308654337E+04 -0.30210E-07 -0.21404E-06 2528 0.119E-03
563 F= -.75530865E+04 E0= -.75531173E+04 d E =-.358781E-01
curvature: -19.11 expect dE=-0.339E+01 dE for cont linesearch -0.134E-05
trial: gam= 1.02758 g(F)= 0.177E+00 g(S)= 0.000E+00 ort =-0.105E-02 (trialstep = 0.305E+00)
search vector abs. value= 0.168E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755294247013E+04 0.14407E+00 -0.13144E+02 4544 0.832E+00 0.248E+00
DAV: 2 -0.755313617337E+04 -0.19370E+00 -0.25236E+00 4832 0.102E+00 0.159E+00
DAV: 3 -0.755312127588E+04 0.14897E-01 -0.65423E-02 5400 0.213E-01 0.913E-01
DAV: 4 -0.755312111792E+04 0.15796E-03 -0.53176E-02 5128 0.179E-01 0.300E-01
DAV: 5 -0.755312012601E+04 0.99192E-03 -0.28144E-02 5104 0.103E-01 0.166E-01
DAV: 6 -0.755311980207E+04 0.32394E-03 -0.25743E-03 5048 0.490E-02 0.799E-02
DAV: 7 -0.755311978935E+04 0.12716E-04 -0.88102E-04 5336 0.217E-02 0.439E-02
DAV: 8 -0.755311977574E+04 0.13614E-04 -0.12302E-04 5344 0.102E-02 0.248E-02
DAV: 9 -0.755311976956E+04 0.61827E-05 -0.65050E-05 4856 0.735E-03 0.980E-03
DAV: 10 -0.755311976967E+04 -0.10885E-06 -0.16622E-05 3216 0.328E-03
564 F= -.75531198E+04 E0= -.75531506E+04 d E =-.332263E-01
trial-energy change: -0.033226 1 .order -0.033356 -0.053770 -0.012942
step: 0.4042(harm= 0.4017) dis= 0.03027 next Energy= -7553.121870 (dE=-0.353E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755310318590E+04 0.16584E-01 -0.13903E+01 4544 0.271E+00 0.804E-01
DAV: 2 -0.755312346010E+04 -0.20274E-01 -0.26582E-01 4848 0.332E-01 0.517E-01
DAV: 3 -0.755312195334E+04 0.15068E-02 -0.68086E-03 5376 0.695E-02 0.294E-01
DAV: 4 -0.755312198322E+04 -0.29886E-04 -0.60256E-03 5120 0.588E-02 0.100E-01
DAV: 5 -0.755312186509E+04 0.11813E-03 -0.34073E-03 5040 0.339E-02 0.546E-02
DAV: 6 -0.755312182879E+04 0.36298E-04 -0.25615E-04 5048 0.159E-02 0.261E-02
DAV: 7 -0.755312182717E+04 0.16196E-05 -0.91339E-05 5336 0.703E-03 0.144E-02
DAV: 8 -0.755312182532E+04 0.18549E-05 -0.10720E-05 2848 0.329E-03 0.759E-03
DAV: 9 -0.755312182484E+04 0.48298E-06 -0.69148E-06 2600 0.254E-03 0.325E-03
DAV: 10 -0.755312182485E+04 -0.11409E-07 -0.24990E-06 2528 0.129E-03
565 F= -.75531218E+04 E0= -.75531528E+04 d E =-.352815E-01
curvature: -19.16 expect dE=-0.332E+01 dE for cont linesearch -0.838E-06
trial: gam= 0.96890 g(F)= 0.173E+00 g(S)= 0.000E+00 ort =-0.858E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.160E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755296290541E+04 0.15892E+00 -0.14181E+02 4544 0.864E+00 0.258E+00
DAV: 2 -0.755317206238E+04 -0.20916E+00 -0.27246E+00 4824 0.106E+00 0.165E+00
DAV: 3 -0.755315604308E+04 0.16019E-01 -0.69187E-02 5360 0.220E-01 0.946E-01
DAV: 4 -0.755315543625E+04 0.60684E-03 -0.48777E-02 5104 0.181E-01 0.292E-01
DAV: 5 -0.755315490728E+04 0.52897E-03 -0.27302E-02 5288 0.101E-01 0.178E-01
DAV: 6 -0.755315448717E+04 0.42011E-03 -0.25537E-03 5032 0.510E-02 0.819E-02
DAV: 7 -0.755315448287E+04 0.43012E-05 -0.96842E-04 5280 0.221E-02 0.451E-02
DAV: 8 -0.755315446781E+04 0.15054E-04 -0.12358E-04 5424 0.105E-02 0.244E-02
DAV: 9 -0.755315446335E+04 0.44666E-05 -0.69798E-05 4872 0.725E-03 0.106E-02
DAV: 10 -0.755315446305E+04 0.29869E-06 -0.15766E-05 3128 0.326E-03
566 F= -.75531545E+04 E0= -.75531853E+04 d E =-.326382E-01
trial-energy change: -0.032638 1 .order -0.032747 -0.055936 -0.009558
step: 0.3929(harm= 0.3918) dis= 0.02841 next Energy= -7553.155464 (dE=-0.336E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755314710042E+04 0.73629E-02 -0.62355E+00 4544 0.181E+00 0.538E-01
DAV: 2 -0.755315618257E+04 -0.90822E-02 -0.11918E-01 4832 0.222E-01 0.346E-01
DAV: 3 -0.755315551107E+04 0.67151E-03 -0.29360E-03 5336 0.463E-02 0.196E-01
DAV: 4 -0.755315550331E+04 0.77556E-05 -0.22865E-03 5128 0.381E-02 0.610E-02
DAV: 5 -0.755315547651E+04 0.26801E-04 -0.12013E-03 5168 0.212E-02 0.368E-02
DAV: 6 -0.755315545927E+04 0.17240E-04 -0.10440E-04 5016 0.106E-02 0.173E-02
DAV: 7 -0.755315545863E+04 0.63659E-06 -0.39731E-05 4736 0.460E-03 0.946E-03
DAV: 8 -0.755315545791E+04 0.72588E-06 -0.57159E-06 2616 0.222E-03 0.520E-03
DAV: 9 -0.755315545769E+04 0.22168E-06 -0.34767E-06 2528 0.163E-03 0.212E-03
DAV: 10 -0.755315545769E+04 -0.23283E-08 -0.98951E-07 2488 0.812E-04
567 F= -.75531555E+04 E0= -.75531863E+04 d E =-.336328E-01
curvature: -18.16 expect dE=-0.298E+01 dE for cont linesearch -0.271E-08
trial: gam= 0.93917 g(F)= 0.164E+00 g(S)= 0.000E+00 ort =-0.489E-04 (trialstep = 0.338E+00)
search vector abs. value= 0.143E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755300110247E+04 0.15436E+00 -0.13813E+02 4544 0.853E+00 0.254E+00
DAV: 2 -0.755320476644E+04 -0.20366E+00 -0.26484E+00 4832 0.105E+00 0.162E+00
DAV: 3 -0.755318923099E+04 0.15535E-01 -0.66181E-02 5376 0.213E-01 0.923E-01
DAV: 4 -0.755318825110E+04 0.97989E-03 -0.39475E-02 5088 0.172E-01 0.256E-01
DAV: 5 -0.755318807895E+04 0.17215E-03 -0.16730E-02 5320 0.902E-02 0.163E-01
DAV: 6 -0.755318775690E+04 0.32205E-03 -0.29899E-03 5096 0.472E-02 0.787E-02
DAV: 7 -0.755318774227E+04 0.14634E-04 -0.97726E-04 5184 0.210E-02 0.436E-02
DAV: 8 -0.755318772991E+04 0.12353E-04 -0.14153E-04 5424 0.106E-02 0.262E-02
DAV: 9 -0.755318772198E+04 0.79299E-05 -0.76513E-05 4904 0.760E-03 0.974E-03
DAV: 10 -0.755318772232E+04 -0.33886E-06 -0.16191E-05 3192 0.327E-03
568 F= -.75531877E+04 E0= -.75532186E+04 d E =-.322646E-01
trial-energy change: -0.032265 1 .order -0.032248 -0.055437 -0.009059
step: 0.4046(harm= 0.4046) dis= 0.02738 next Energy= -7553.188591 (dE=-0.331E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755318152440E+04 0.61976E-02 -0.52704E+00 4544 0.167E+00 0.494E-01
DAV: 2 -0.755318920357E+04 -0.76792E-02 -0.10063E-01 4832 0.204E-01 0.317E-01
DAV: 3 -0.755318863959E+04 0.56398E-03 -0.24966E-03 5336 0.419E-02 0.179E-01
DAV: 4 -0.755318861655E+04 0.23037E-04 -0.15589E-03 5120 0.338E-02 0.502E-02
DAV: 5 -0.755318860653E+04 0.10029E-04 -0.60520E-04 5232 0.177E-02 0.320E-02
DAV: 6 -0.755318859455E+04 0.11980E-04 -0.82715E-05 5024 0.916E-03 0.154E-02
DAV: 7 -0.755318859373E+04 0.81857E-06 -0.28422E-05 3784 0.411E-03 0.841E-03
DAV: 8 -0.755318859332E+04 0.40390E-06 -0.59512E-06 2608 0.217E-03 0.502E-03
DAV: 9 -0.755318859300E+04 0.32785E-06 -0.29009E-06 2520 0.154E-03 0.191E-03
DAV: 10 -0.755318859301E+04 -0.18132E-07 -0.88556E-07 2488 0.784E-04
569 F= -.75531886E+04 E0= -.75532195E+04 d E =-.331353E-01
curvature: -17.60 expect dE=-0.289E+01 dE for cont linesearch -0.832E-07
trial: gam= 1.00449 g(F)= 0.164E+00 g(S)= 0.000E+00 ort =-0.260E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.145E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755302604838E+04 0.16254E+00 -0.14572E+02 4544 0.875E+00 0.260E+00
DAV: 2 -0.755324030491E+04 -0.21426E+00 -0.27847E+00 4832 0.107E+00 0.167E+00
DAV: 3 -0.755322366694E+04 0.16638E-01 -0.70634E-02 5368 0.221E-01 0.957E-01
DAV: 4 -0.755322304945E+04 0.61748E-03 -0.51117E-02 5136 0.182E-01 0.297E-01
DAV: 5 -0.755322243052E+04 0.61893E-03 -0.29872E-02 5208 0.104E-01 0.179E-01
DAV: 6 -0.755322200090E+04 0.42963E-03 -0.28296E-03 4976 0.512E-02 0.824E-02
DAV: 7 -0.755322199294E+04 0.79559E-05 -0.97721E-04 5328 0.221E-02 0.447E-02
DAV: 8 -0.755322197411E+04 0.18833E-04 -0.11325E-04 5408 0.101E-02 0.203E-02
DAV: 9 -0.755322197390E+04 0.20611E-06 -0.56876E-05 4728 0.652E-03 0.103E-02
DAV: 10 -0.755322197274E+04 0.11657E-05 -0.12503E-05 2888 0.311E-03
570 F= -.75532220E+04 E0= -.75532533E+04 d E =-.333797E-01
trial-energy change: -0.033380 1 .order -0.033377 -0.056491 -0.010263
step: 0.4211(harm= 0.4211) dis= 0.02859 next Energy= -7553.223109 (dE=-0.345E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755321350366E+04 0.84702E-02 -0.71824E+00 4544 0.194E+00 0.575E-01
DAV: 2 -0.755322394629E+04 -0.10443E-01 -0.13669E-01 4840 0.238E-01 0.371E-01
DAV: 3 -0.755322316552E+04 0.78077E-03 -0.34329E-03 5352 0.493E-02 0.210E-01
DAV: 4 -0.755322315733E+04 0.81902E-05 -0.27279E-03 5136 0.408E-02 0.669E-02
DAV: 5 -0.755322311988E+04 0.37450E-04 -0.15983E-03 5080 0.232E-02 0.396E-02
DAV: 6 -0.755322309893E+04 0.20953E-04 -0.12459E-04 5048 0.114E-02 0.185E-02
DAV: 7 -0.755322309802E+04 0.90661E-06 -0.46465E-05 5024 0.497E-03 0.101E-02
DAV: 8 -0.755322309684E+04 0.11887E-05 -0.55922E-06 2664 0.240E-03 0.487E-03
DAV: 9 -0.755322309667E+04 0.16557E-06 -0.39165E-06 2560 0.180E-03 0.235E-03
DAV: 10 -0.755322309658E+04 0.92812E-07 -0.11377E-06 2512 0.975E-04
571 F= -.75532231E+04 E0= -.75532546E+04 d E =-.345036E-01
curvature: -18.68 expect dE=-0.326E+01 dE for cont linesearch -0.795E-08
trial: gam= 1.05228 g(F)= 0.174E+00 g(S)= 0.000E+00 ort =-0.786E-04 (trialstep = 0.322E+00)
search vector abs. value= 0.163E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755306561506E+04 0.15748E+00 -0.14191E+02 4544 0.864E+00 0.257E+00
DAV: 2 -0.755327383672E+04 -0.20822E+00 -0.27108E+00 4832 0.106E+00 0.165E+00
DAV: 3 -0.755325763315E+04 0.16204E-01 -0.71818E-02 5360 0.221E-01 0.949E-01
DAV: 4 -0.755325790366E+04 -0.27051E-03 -0.63153E-02 5144 0.190E-01 0.345E-01
DAV: 5 -0.755325630236E+04 0.16013E-02 -0.35557E-02 5080 0.114E-01 0.178E-01
DAV: 6 -0.755325595925E+04 0.34311E-03 -0.25861E-03 5072 0.513E-02 0.854E-02
DAV: 7 -0.755325594319E+04 0.16061E-04 -0.10037E-03 5304 0.236E-02 0.466E-02
DAV: 8 -0.755325592859E+04 0.14594E-04 -0.12768E-04 5392 0.110E-02 0.273E-02
DAV: 9 -0.755325592065E+04 0.79478E-05 -0.73068E-05 5096 0.810E-03 0.109E-02
DAV: 10 -0.755325592072E+04 -0.71625E-07 -0.21674E-05 3448 0.364E-03
572 F= -.75532559E+04 E0= -.75532876E+04 d E =-.328241E-01
trial-energy change: -0.032824 1 .order -0.032914 -0.056015 -0.009812
step: 0.3898(harm= 0.3898) dis= 0.02793 next Energy= -7553.257052 (dE=-0.340E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755324842294E+04 0.74977E-02 -0.64005E+00 4544 0.183E+00 0.543E-01
DAV: 2 -0.755325771187E+04 -0.92889E-02 -0.12182E-01 4840 0.224E-01 0.351E-01
DAV: 3 -0.755325701672E+04 0.69515E-03 -0.31481E-03 5344 0.472E-02 0.200E-01
DAV: 4 -0.755325705367E+04 -0.36950E-04 -0.31716E-03 5184 0.409E-02 0.755E-02
DAV: 5 -0.755325697196E+04 0.81713E-04 -0.19309E-03 5072 0.247E-02 0.378E-02
DAV: 6 -0.755325695615E+04 0.15811E-04 -0.12283E-04 5008 0.108E-02 0.182E-02
DAV: 7 -0.755325695497E+04 0.11709E-05 -0.44898E-05 5008 0.493E-03 0.975E-03
DAV: 8 -0.755325695386E+04 0.11101E-05 -0.44395E-06 2632 0.222E-03 0.431E-03
DAV: 9 -0.755325695377E+04 0.98255E-07 -0.30205E-06 2560 0.171E-03 0.197E-03
DAV: 10 -0.755325695374E+04 0.28114E-07 -0.98812E-07 2504 0.870E-04
573 F= -.75532570E+04 E0= -.75532888E+04 d E =-.338572E-01
curvature: -18.21 expect dE=-0.294E+01 dE for cont linesearch -0.534E-07
trial: gam= 0.92983 g(F)= 0.162E+00 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.335E+00)
search vector abs. value= 0.142E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755310662019E+04 0.15033E+00 -0.13561E+02 4544 0.844E+00 0.251E+00
DAV: 2 -0.755330619772E+04 -0.19958E+00 -0.25956E+00 4816 0.104E+00 0.161E+00
DAV: 3 -0.755329080439E+04 0.15393E-01 -0.65518E-02 5360 0.212E-01 0.917E-01
DAV: 4 -0.755329024167E+04 0.56273E-03 -0.43337E-02 5136 0.175E-01 0.284E-01
DAV: 5 -0.755328975645E+04 0.48522E-03 -0.24556E-02 5288 0.985E-02 0.174E-01
DAV: 6 -0.755328935439E+04 0.40206E-03 -0.31195E-03 5016 0.492E-02 0.814E-02
DAV: 7 -0.755328935010E+04 0.42889E-05 -0.10757E-03 5280 0.228E-02 0.468E-02
DAV: 8 -0.755328933459E+04 0.15508E-04 -0.16652E-04 5384 0.113E-02 0.300E-02
DAV: 9 -0.755328932298E+04 0.11610E-04 -0.83290E-05 5032 0.822E-03 0.103E-02
DAV: 10 -0.755328932397E+04 -0.99558E-06 -0.21791E-05 3576 0.369E-03
574 F= -.75532893E+04 E0= -.75533207E+04 d E =-.323702E-01
trial-energy change: -0.032370 1 .order -0.032311 -0.054247 -0.010375
step: 0.4145(harm= 0.4145) dis= 0.02775 next Energy= -7553.290491 (dE=-0.335E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755328033911E+04 0.89839E-02 -0.75837E+00 4544 0.200E+00 0.591E-01
DAV: 2 -0.755329139401E+04 -0.11055E-01 -0.14479E-01 4816 0.245E-01 0.380E-01
DAV: 3 -0.755329057241E+04 0.82160E-03 -0.36432E-03 5336 0.504E-02 0.215E-01
DAV: 4 -0.755329056067E+04 0.11743E-04 -0.25581E-03 5144 0.416E-02 0.672E-02
DAV: 5 -0.755329052792E+04 0.32748E-04 -0.13677E-03 5176 0.233E-02 0.408E-02
DAV: 6 -0.755329050709E+04 0.20835E-04 -0.13969E-04 4992 0.115E-02 0.193E-02
DAV: 7 -0.755329050646E+04 0.62265E-06 -0.54826E-05 5032 0.534E-03 0.110E-02
DAV: 8 -0.755329050550E+04 0.95976E-06 -0.90943E-06 2696 0.267E-03 0.706E-03
DAV: 9 -0.755329050480E+04 0.70815E-06 -0.46113E-06 2560 0.210E-03 0.246E-03
DAV: 10 -0.755329050485E+04 -0.58440E-07 -0.18005E-06 2496 0.110E-03
575 F= -.75532905E+04 E0= -.75533218E+04 d E =-.335511E-01
curvature: -18.23 expect dE=-0.306E+01 dE for cont linesearch -0.939E-06
trial: gam= 1.03999 g(F)= 0.168E+00 g(S)= 0.000E+00 ort =-0.856E-03 (trialstep = 0.321E+00)
search vector abs. value= 0.156E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755313878865E+04 0.15172E+00 -0.13616E+02 4544 0.846E+00 0.251E+00
DAV: 2 -0.755333969119E+04 -0.20090E+00 -0.26089E+00 4800 0.104E+00 0.162E+00
DAV: 3 -0.755332404094E+04 0.15650E-01 -0.64172E-02 5368 0.213E-01 0.925E-01
DAV: 4 -0.755332319199E+04 0.84894E-03 -0.37385E-02 5144 0.174E-01 0.263E-01
DAV: 5 -0.755332282269E+04 0.36930E-03 -0.12581E-02 5208 0.930E-02 0.161E-01
DAV: 6 -0.755332255204E+04 0.27065E-03 -0.31058E-03 5104 0.463E-02 0.785E-02
DAV: 7 -0.755332253645E+04 0.15595E-04 -0.10128E-03 5256 0.213E-02 0.443E-02
DAV: 8 -0.755332252469E+04 0.11759E-04 -0.31008E-04 5392 0.113E-02 0.287E-02
DAV: 9 -0.755332251277E+04 0.11918E-04 -0.11135E-04 4976 0.807E-03 0.994E-03
DAV: 10 -0.755332251360E+04 -0.82818E-06 -0.23384E-05 3568 0.362E-03
576 F= -.75533225E+04 E0= -.75533540E+04 d E =-.320087E-01
trial-energy change: -0.032009 1 .order -0.032059 -0.053651 -0.010467
step: 0.3990(harm= 0.3990) dis= 0.02768 next Energy= -7553.323832 (dE=-0.333E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755331304599E+04 0.94668E-02 -0.79993E+00 4544 0.205E+00 0.606E-01
DAV: 2 -0.755332471545E+04 -0.11669E-01 -0.15259E-01 4816 0.251E-01 0.391E-01
DAV: 3 -0.755332383422E+04 0.88124E-03 -0.37721E-03 5336 0.519E-02 0.222E-01
DAV: 4 -0.755332380804E+04 0.26177E-04 -0.22059E-03 5152 0.423E-02 0.652E-02
DAV: 5 -0.755332378176E+04 0.26282E-04 -0.73426E-04 5192 0.228E-02 0.400E-02
DAV: 6 -0.755332376415E+04 0.17608E-04 -0.17833E-04 5088 0.112E-02 0.190E-02
DAV: 7 -0.755332376312E+04 0.10247E-05 -0.50130E-05 4872 0.504E-03 0.106E-02
DAV: 8 -0.755332376234E+04 0.78906E-06 -0.13390E-05 2688 0.274E-03 0.674E-03
DAV: 9 -0.755332376162E+04 0.71339E-06 -0.65829E-06 2568 0.206E-03 0.251E-03
DAV: 10 -0.755332376163E+04 -0.84401E-08 -0.18796E-06 2512 0.110E-03
577 F= -.75533238E+04 E0= -.75533554E+04 d E =-.332568E-01
curvature: -18.58 expect dE=-0.305E+01 dE for cont linesearch -0.130E-06
trial: gam= 0.96845 g(F)= 0.164E+00 g(S)= 0.000E+00 ort =-0.330E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.148E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755316284192E+04 0.16092E+00 -0.14189E+02 4544 0.864E+00 0.256E+00
DAV: 2 -0.755337269264E+04 -0.20985E+00 -0.27213E+00 4824 0.106E+00 0.165E+00
DAV: 3 -0.755335633196E+04 0.16361E-01 -0.68117E-02 5360 0.217E-01 0.946E-01
DAV: 4 -0.755335558143E+04 0.75053E-03 -0.44700E-02 5152 0.178E-01 0.285E-01
DAV: 5 -0.755335520906E+04 0.37237E-03 -0.26762E-02 5280 0.101E-01 0.180E-01
DAV: 6 -0.755335474797E+04 0.46109E-03 -0.40555E-03 5032 0.507E-02 0.822E-02
DAV: 7 -0.755335474450E+04 0.34705E-05 -0.95850E-04 5312 0.225E-02 0.457E-02
DAV: 8 -0.755335472986E+04 0.14633E-04 -0.13877E-04 5512 0.114E-02 0.279E-02
DAV: 9 -0.755335471975E+04 0.10110E-04 -0.79632E-05 5136 0.809E-03 0.109E-02
DAV: 10 -0.755335471926E+04 0.49171E-06 -0.20196E-05 3448 0.385E-03
578 F= -.75533547E+04 E0= -.75533870E+04 d E =-.309576E-01
trial-energy change: -0.030958 1 .order -0.031140 -0.055147 -0.007132
step: 0.3881(harm= 0.3867) dis= 0.02570 next Energy= -7553.355263 (dE=-0.315E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755335081529E+04 0.39045E-02 -0.33018E+00 4544 0.132E+00 0.389E-01
DAV: 2 -0.755335563486E+04 -0.48196E-02 -0.63012E-02 4832 0.161E-01 0.252E-01
DAV: 3 -0.755335526990E+04 0.36496E-03 -0.15765E-03 5352 0.334E-02 0.143E-01
DAV: 4 -0.755335525969E+04 0.10213E-04 -0.98072E-04 5200 0.276E-02 0.437E-02
DAV: 5 -0.755335524855E+04 0.11139E-04 -0.55328E-04 5208 0.155E-02 0.274E-02
DAV: 6 -0.755335523765E+04 0.10902E-04 -0.12860E-04 4624 0.784E-03 0.129E-02
DAV: 7 -0.755335523659E+04 0.10550E-05 -0.22580E-05 3576 0.382E-03 0.694E-03
DAV: 8 -0.755335523575E+04 0.84826E-06 -0.46916E-06 2672 0.232E-03 0.446E-03
DAV: 9 -0.755335523493E+04 0.81380E-06 -0.24934E-06 2752 0.185E-03 0.206E-03
DAV: 10 -0.755335523439E+04 0.54509E-06 -0.11289E-06 2728 0.149E-03
579 F= -.75533552E+04 E0= -.75533879E+04 d E =-.314728E-01
curvature: -17.41 expect dE=-0.264E+01 dE for cont linesearch -0.371E-06
trial: gam= 0.92505 g(F)= 0.152E+00 g(S)= 0.000E+00 ort =-0.561E-03 (trialstep = 0.347E+00)
search vector abs. value= 0.128E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755320692338E+04 0.14831E+00 -0.13095E+02 4544 0.830E+00 0.246E+00
DAV: 2 -0.755340117189E+04 -0.19425E+00 -0.25171E+00 4824 0.102E+00 0.158E+00
DAV: 3 -0.755338630818E+04 0.14864E-01 -0.66763E-02 5360 0.210E-01 0.903E-01
DAV: 4 -0.755338650079E+04 -0.19261E-03 -0.53411E-02 5192 0.179E-01 0.317E-01
DAV: 5 -0.755338516194E+04 0.13389E-02 -0.29707E-02 5144 0.107E-01 0.167E-01
DAV: 6 -0.755338485895E+04 0.30299E-03 -0.35988E-03 5072 0.481E-02 0.821E-02
DAV: 7 -0.755338483901E+04 0.19946E-04 -0.88617E-04 5296 0.229E-02 0.459E-02
DAV: 8 -0.755338482402E+04 0.14983E-04 -0.11640E-04 5336 0.112E-02 0.285E-02
DAV: 9 -0.755338481440E+04 0.96236E-05 -0.70634E-05 5088 0.811E-03 0.102E-02
DAV: 10 -0.755338481518E+04 -0.78094E-06 -0.22123E-05 3504 0.355E-03
580 F= -.75533848E+04 E0= -.75534173E+04 d E =-.295808E-01
trial-energy change: -0.029581 1 .order -0.029593 -0.052478 -0.006707
step: 0.3978(harm= 0.3978) dis= 0.02390 next Energy= -7553.385319 (dE=-0.301E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755338149055E+04 0.33238E-02 -0.28123E+00 4544 0.122E+00 0.359E-01
DAV: 2 -0.755338561789E+04 -0.41273E-02 -0.53884E-02 4832 0.149E-01 0.232E-01
DAV: 3 -0.755338531274E+04 0.30515E-03 -0.14177E-03 5368 0.309E-02 0.131E-01
DAV: 4 -0.755338532584E+04 -0.13101E-04 -0.97058E-04 5264 0.266E-02 0.484E-02
DAV: 5 -0.755338529349E+04 0.32350E-04 -0.50712E-04 5128 0.160E-02 0.250E-02
DAV: 6 -0.755338528602E+04 0.74670E-05 -0.10033E-04 4552 0.708E-03 0.121E-02
DAV: 7 -0.755338528542E+04 0.59957E-06 -0.19021E-05 3192 0.342E-03 0.638E-03
DAV: 8 -0.755338528525E+04 0.17119E-06 -0.31359E-06 2528 0.175E-03 0.380E-03
DAV: 9 -0.755338528505E+04 0.19636E-06 -0.12630E-06 2488 0.120E-03 0.161E-03
DAV: 10 -0.755338528506E+04 -0.48894E-08 -0.64623E-07 2472 0.675E-04
581 F= -.75533853E+04 E0= -.75534178E+04 d E =-.300507E-01
curvature: -16.81 expect dE=-0.242E+01 dE for cont linesearch -0.451E-06
trial: gam= 0.95172 g(F)= 0.144E+00 g(S)= 0.000E+00 ort =-0.586E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.117E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755324073011E+04 0.14455E+00 -0.12706E+02 4544 0.817E+00 0.242E+00
DAV: 2 -0.755342936876E+04 -0.18864E+00 -0.24446E+00 4808 0.100E+00 0.156E+00
DAV: 3 -0.755341483542E+04 0.14533E-01 -0.61584E-02 5368 0.205E-01 0.891E-01
DAV: 4 -0.755341406624E+04 0.76918E-03 -0.37454E-02 5160 0.165E-01 0.256E-01
DAV: 5 -0.755341387679E+04 0.18945E-03 -0.22130E-02 5304 0.911E-02 0.168E-01
DAV: 6 -0.755341346968E+04 0.40712E-03 -0.46340E-03 5072 0.480E-02 0.773E-02
DAV: 7 -0.755341346241E+04 0.72696E-05 -0.80306E-04 5240 0.209E-02 0.424E-02
DAV: 8 -0.755341344968E+04 0.12732E-04 -0.12860E-04 5400 0.102E-02 0.245E-02
DAV: 9 -0.755341344376E+04 0.59136E-05 -0.62356E-05 4656 0.714E-03 0.101E-02
DAV: 10 -0.755341344376E+04 0.40454E-08 -0.14182E-05 3120 0.320E-03
582 F= -.75534134E+04 E0= -.75534455E+04 d E =-.281587E-01
trial-energy change: -0.028159 1 .order -0.028155 -0.051317 -0.004992
step: 0.3956(harm= 0.3956) dis= 0.02273 next Energy= -7553.413709 (dE=-0.284E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755341171800E+04 0.17258E-02 -0.14755E+00 4544 0.880E-01 0.260E-01
DAV: 2 -0.755341388298E+04 -0.21650E-02 -0.28277E-02 4848 0.108E-01 0.168E-01
DAV: 3 -0.755341371968E+04 0.16329E-03 -0.69624E-04 5360 0.222E-02 0.951E-02
DAV: 4 -0.755341371420E+04 0.54875E-05 -0.38793E-04 5208 0.180E-02 0.280E-02
DAV: 5 -0.755341371058E+04 0.36173E-05 -0.12196E-04 5240 0.998E-03 0.182E-02
DAV: 6 -0.755341370575E+04 0.48270E-05 -0.34114E-05 3544 0.518E-03 0.852E-03
DAV: 7 -0.755341370558E+04 0.16874E-06 -0.10593E-05 2584 0.256E-03 0.444E-03
DAV: 8 -0.755341370547E+04 0.11493E-06 -0.24936E-06 2504 0.130E-03 0.271E-03
DAV: 9 -0.755341370535E+04 0.12081E-06 -0.86926E-07 2488 0.919E-04 0.120E-03
DAV: 10 -0.755341370531E+04 0.32713E-07 -0.34724E-07 2464 0.604E-04
583 F= -.75534137E+04 E0= -.75534457E+04 d E =-.284203E-01
curvature: -16.13 expect dE=-0.239E+01 dE for cont linesearch -0.422E-07
trial: gam= 1.02197 g(F)= 0.148E+00 g(S)= 0.000E+00 ort =-0.175E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.124E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755327355210E+04 0.14015E+00 -0.12549E+02 4544 0.812E+00 0.240E+00
DAV: 2 -0.755345990158E+04 -0.18635E+00 -0.24129E+00 4840 0.997E-01 0.155E+00
DAV: 3 -0.755344541655E+04 0.14485E-01 -0.58737E-02 5360 0.204E-01 0.887E-01
DAV: 4 -0.755344464888E+04 0.76767E-03 -0.33648E-02 5136 0.165E-01 0.252E-01
DAV: 5 -0.755344442348E+04 0.22540E-03 -0.14367E-02 5272 0.903E-02 0.162E-01
DAV: 6 -0.755344409671E+04 0.32676E-03 -0.38582E-03 5072 0.461E-02 0.765E-02
DAV: 7 -0.755344408949E+04 0.72163E-05 -0.75696E-04 5280 0.210E-02 0.434E-02
DAV: 8 -0.755344407782E+04 0.11677E-04 -0.13238E-04 5352 0.110E-02 0.286E-02
DAV: 9 -0.755344406652E+04 0.11298E-04 -0.64223E-05 4888 0.788E-03 0.988E-03
DAV: 10 -0.755344406727E+04 -0.74669E-06 -0.19176E-05 3352 0.352E-03
584 F= -.75534441E+04 E0= -.75534764E+04 d E =-.303620E-01
trial-energy change: -0.030362 1 .order -0.030442 -0.051124 -0.009760
step: 0.4266(harm= 0.4266) dis= 0.02556 next Energy= -7553.445298 (dE=-0.316E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755343578235E+04 0.82842E-02 -0.69865E+00 4544 0.192E+00 0.564E-01
DAV: 2 -0.755344603697E+04 -0.10255E-01 -0.13370E-01 4848 0.235E-01 0.366E-01
DAV: 3 -0.755344526436E+04 0.77260E-03 -0.32431E-03 5360 0.483E-02 0.207E-01
DAV: 4 -0.755344524026E+04 0.24106E-04 -0.18120E-03 5168 0.392E-02 0.603E-02
DAV: 5 -0.755344522336E+04 0.16894E-04 -0.51681E-04 5168 0.215E-02 0.384E-02
DAV: 6 -0.755344520526E+04 0.18107E-04 -0.13707E-04 5024 0.108E-02 0.181E-02
DAV: 7 -0.755344520458E+04 0.67643E-06 -0.40835E-05 4848 0.494E-03 0.102E-02
DAV: 8 -0.755344520385E+04 0.73379E-06 -0.62729E-06 2672 0.266E-03 0.681E-03
DAV: 9 -0.755344520307E+04 0.78088E-06 -0.35978E-06 2568 0.201E-03 0.241E-03
DAV: 10 -0.755344520305E+04 0.15163E-07 -0.15632E-06 2488 0.111E-03
585 F= -.75534452E+04 E0= -.75534777E+04 d E =-.314977E-01
curvature: -17.84 expect dE=-0.285E+01 dE for cont linesearch -0.297E-08
trial: gam= 1.07922 g(F)= 0.160E+00 g(S)= 0.000E+00 ort =-0.454E-04 (trialstep = 0.307E+00)
search vector abs. value= 0.146E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755331562265E+04 0.12958E+00 -0.11744E+02 4544 0.785E+00 0.232E+00
DAV: 2 -0.755349053240E+04 -0.17491E+00 -0.22600E+00 4808 0.964E-01 0.150E+00
DAV: 3 -0.755347711290E+04 0.13420E-01 -0.57104E-02 5352 0.196E-01 0.851E-01
DAV: 4 -0.755347694197E+04 0.17093E-03 -0.37842E-02 5168 0.164E-01 0.284E-01
DAV: 5 -0.755347625268E+04 0.68929E-03 -0.24619E-02 5160 0.978E-02 0.167E-01
DAV: 6 -0.755347587606E+04 0.37663E-03 -0.37821E-03 5000 0.460E-02 0.761E-02
DAV: 7 -0.755347587019E+04 0.58687E-05 -0.84690E-04 5344 0.212E-02 0.422E-02
DAV: 8 -0.755347585576E+04 0.14431E-04 -0.95355E-05 5480 0.102E-02 0.241E-02
DAV: 9 -0.755347585009E+04 0.56618E-05 -0.59030E-05 4928 0.739E-03 0.107E-02
DAV: 10 -0.755347584942E+04 0.67882E-06 -0.15641E-05 3152 0.350E-03
586 F= -.75534758E+04 E0= -.75535089E+04 d E =-.306464E-01
trial-energy change: -0.030646 1 .order -0.030606 -0.049101 -0.012110
step: 0.4074(harm= 0.4074) dis= 0.02684 next Energy= -7553.477791 (dE=-0.326E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755346067274E+04 0.15177E-01 -0.12589E+01 4544 0.257E+00 0.756E-01
DAV: 2 -0.755347928345E+04 -0.18611E-01 -0.24173E-01 4800 0.315E-01 0.489E-01
DAV: 3 -0.755347789729E+04 0.13862E-02 -0.58905E-03 5352 0.644E-02 0.277E-01
DAV: 4 -0.755347790779E+04 -0.10500E-04 -0.32972E-03 5192 0.543E-02 0.941E-02
DAV: 5 -0.755347782317E+04 0.84613E-04 -0.18390E-03 5104 0.322E-02 0.545E-02
DAV: 6 -0.755347778390E+04 0.39273E-04 -0.45404E-04 4976 0.150E-02 0.251E-02
DAV: 7 -0.755347778234E+04 0.15621E-05 -0.90174E-05 5376 0.706E-03 0.140E-02
DAV: 8 -0.755347778036E+04 0.19807E-05 -0.10407E-05 2904 0.357E-03 0.850E-03
DAV: 9 -0.755347777920E+04 0.11569E-05 -0.75031E-06 2736 0.289E-03 0.354E-03
DAV: 10 -0.755347777893E+04 0.27116E-06 -0.30029E-06 2688 0.173E-03
587 F= -.75534778E+04 E0= -.75535112E+04 d E =-.325759E-01
curvature: -18.57 expect dE=-0.288E+01 dE for cont linesearch -0.793E-06
trial: gam= 0.97651 g(F)= 0.155E+00 g(S)= 0.000E+00 ort =-0.789E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.141E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755333066303E+04 0.14712E+00 -0.12866E+02 4544 0.821E+00 0.243E+00
DAV: 2 -0.755352291594E+04 -0.19225E+00 -0.24829E+00 4800 0.101E+00 0.157E+00
DAV: 3 -0.755350805214E+04 0.14864E-01 -0.62347E-02 5368 0.205E-01 0.897E-01
DAV: 4 -0.755350776803E+04 0.28411E-03 -0.40835E-02 5160 0.171E-01 0.290E-01
DAV: 5 -0.755350706144E+04 0.70659E-03 -0.26011E-02 5168 0.101E-01 0.174E-01
DAV: 6 -0.755350664968E+04 0.41177E-03 -0.48541E-03 4968 0.484E-02 0.791E-02
DAV: 7 -0.755350664199E+04 0.76902E-05 -0.89021E-04 5328 0.217E-02 0.427E-02
DAV: 8 -0.755350662412E+04 0.17867E-04 -0.92697E-05 5368 0.957E-03 0.196E-02
DAV: 9 -0.755350662445E+04 -0.32948E-06 -0.51227E-05 4936 0.654E-03 0.996E-03
DAV: 10 -0.755350662360E+04 0.84881E-06 -0.95877E-06 2864 0.291E-03
588 F= -.75535066E+04 E0= -.75535397E+04 d E =-.288447E-01
trial-energy change: -0.028845 1 .order -0.028937 -0.050384 -0.007491
step: 0.3850(harm= 0.3841) dis= 0.02527 next Energy= -7553.507287 (dE=-0.295E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755350174941E+04 0.48750E-02 -0.40469E+00 4544 0.146E+00 0.428E-01
DAV: 2 -0.755350773821E+04 -0.59888E-02 -0.77806E-02 4792 0.179E-01 0.278E-01
DAV: 3 -0.755350728807E+04 0.45014E-03 -0.18710E-03 5360 0.367E-02 0.158E-01
DAV: 4 -0.755350729148E+04 -0.34078E-05 -0.10231E-03 5176 0.307E-02 0.524E-02
DAV: 5 -0.755350726540E+04 0.26072E-04 -0.27707E-04 5088 0.180E-02 0.310E-02
DAV: 6 -0.755350725232E+04 0.13080E-04 -0.66935E-05 4896 0.857E-03 0.142E-02
DAV: 7 -0.755350725181E+04 0.51915E-06 -0.27029E-05 3976 0.389E-03 0.748E-03
DAV: 8 -0.755350725130E+04 0.50108E-06 -0.35145E-06 2552 0.178E-03 0.344E-03
DAV: 9 -0.755350725128E+04 0.24796E-07 -0.19270E-06 2488 0.126E-03 0.144E-03
DAV: 10 -0.755350725129E+04 -0.12078E-07 -0.52261E-07 2480 0.608E-04
589 F= -.75535073E+04 E0= -.75535403E+04 d E =-.294724E-01
curvature: -17.53 expect dE=-0.258E+01 dE for cont linesearch -0.978E-06
trial: gam= 0.94268 g(F)= 0.147E+00 g(S)= 0.000E+00 ort =-0.886E-03 (trialstep = 0.339E+00)
search vector abs. value= 0.126E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755336705885E+04 0.14019E+00 -0.12400E+02 4544 0.806E+00 0.238E+00
DAV: 2 -0.755355211109E+04 -0.18505E+00 -0.23937E+00 4792 0.992E-01 0.154E+00
DAV: 3 -0.755353764323E+04 0.14468E-01 -0.57456E-02 5368 0.201E-01 0.882E-01
DAV: 4 -0.755353665344E+04 0.98980E-03 -0.31890E-02 5120 0.161E-01 0.229E-01
DAV: 5 -0.755353661072E+04 0.42714E-04 -0.89142E-03 5224 0.833E-02 0.153E-01
DAV: 6 -0.755353635969E+04 0.25103E-03 -0.27885E-03 5088 0.440E-02 0.757E-02
DAV: 7 -0.755353633734E+04 0.22357E-04 -0.58212E-04 5232 0.198E-02 0.413E-02
DAV: 8 -0.755353632947E+04 0.78634E-05 -0.10845E-04 5408 0.106E-02 0.264E-02
DAV: 9 -0.755353631940E+04 0.10072E-04 -0.52271E-05 4840 0.755E-03 0.955E-03
DAV: 10 -0.755353631993E+04 -0.53120E-06 -0.15376E-05 3256 0.316E-03
590 F= -.75535363E+04 E0= -.75535689E+04 d E =-.290686E-01
trial-energy change: -0.029069 1 .order -0.029179 -0.049571 -0.008788
step: 0.4130(harm= 0.4116) dis= 0.02603 next Energy= -7553.537285 (dE=-0.300E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755352915704E+04 0.71624E-02 -0.59935E+00 4544 0.177E+00 0.521E-01
DAV: 2 -0.755353799459E+04 -0.88375E-02 -0.11510E-01 4784 0.218E-01 0.339E-01
DAV: 3 -0.755353732357E+04 0.67101E-03 -0.27746E-03 5368 0.444E-02 0.192E-01
DAV: 4 -0.755353729071E+04 0.32864E-04 -0.15530E-03 5136 0.357E-02 0.509E-02
DAV: 5 -0.755353728632E+04 0.43944E-05 -0.35875E-04 5240 0.186E-02 0.341E-02
DAV: 6 -0.755353727339E+04 0.12923E-04 -0.87463E-05 5048 0.969E-03 0.167E-02
DAV: 7 -0.755353727197E+04 0.14241E-05 -0.26481E-05 3864 0.440E-03 0.915E-03
DAV: 8 -0.755353727147E+04 0.50009E-06 -0.58025E-06 2656 0.256E-03 0.600E-03
DAV: 9 -0.755353727069E+04 0.77733E-06 -0.26849E-06 2584 0.194E-03 0.225E-03
DAV: 10 -0.755353727053E+04 0.16560E-06 -0.13077E-06 2608 0.117E-03
591 F= -.75535373E+04 E0= -.75535696E+04 d E =-.300192E-01
curvature: -17.77 expect dE=-0.275E+01 dE for cont linesearch -0.245E-06
trial: gam= 1.04722 g(F)= 0.155E+00 g(S)= 0.000E+00 ort =-0.417E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.140E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755340071069E+04 0.13656E+00 -0.12234E+02 4544 0.799E+00 0.236E+00
DAV: 2 -0.755358290681E+04 -0.18220E+00 -0.23584E+00 4808 0.983E-01 0.153E+00
DAV: 3 -0.755356872122E+04 0.14186E-01 -0.56478E-02 5368 0.201E-01 0.872E-01
DAV: 4 -0.755356838578E+04 0.33544E-03 -0.30720E-02 5184 0.169E-01 0.278E-01
DAV: 5 -0.755356770773E+04 0.67805E-03 -0.11542E-02 5104 0.974E-02 0.161E-01
DAV: 6 -0.755356743808E+04 0.26965E-03 -0.34588E-03 5040 0.457E-02 0.805E-02
DAV: 7 -0.755356742264E+04 0.15443E-04 -0.79583E-04 5384 0.236E-02 0.485E-02
DAV: 8 -0.755356739829E+04 0.24351E-04 -0.13793E-04 5264 0.119E-02 0.298E-02
DAV: 9 -0.755356738753E+04 0.10761E-04 -0.62202E-05 5024 0.794E-03 0.960E-03
DAV: 10 -0.755356738865E+04 -0.11273E-05 -0.21315E-05 3552 0.374E-03
592 F= -.75535674E+04 E0= -.75536002E+04 d E =-.301181E-01
trial-energy change: -0.030118 1 .order -0.030083 -0.049263 -0.010903
step: 0.4094(harm= 0.4094) dis= 0.02744 next Energy= -7553.568903 (dE=-0.316E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755355549566E+04 0.11892E-01 -0.98843E+00 4544 0.227E+00 0.669E-01
DAV: 2 -0.755357007290E+04 -0.14577E-01 -0.18985E-01 4800 0.279E-01 0.434E-01
DAV: 3 -0.755356897527E+04 0.10976E-02 -0.45859E-03 5360 0.573E-02 0.246E-01
DAV: 4 -0.755356897166E+04 0.36036E-05 -0.25098E-03 5176 0.485E-02 0.812E-02
DAV: 5 -0.755356890758E+04 0.64083E-04 -0.69795E-04 5064 0.280E-02 0.461E-02
DAV: 6 -0.755356888522E+04 0.22363E-04 -0.15697E-04 4984 0.129E-02 0.225E-02
DAV: 7 -0.755356888409E+04 0.11275E-05 -0.62976E-05 5304 0.651E-03 0.136E-02
DAV: 8 -0.755356888224E+04 0.18482E-05 -0.95247E-06 2888 0.343E-03 0.871E-03
DAV: 9 -0.755356888105E+04 0.11930E-05 -0.47226E-06 2616 0.247E-03 0.291E-03
DAV: 10 -0.755356888114E+04 -0.94500E-07 -0.27920E-06 2520 0.141E-03
593 F= -.75535689E+04 E0= -.75536019E+04 d E =-.316106E-01
curvature: -18.57 expect dE=-0.272E+01 dE for cont linesearch -0.893E-06
trial: gam= 0.95433 g(F)= 0.147E+00 g(S)= 0.000E+00 ort =-0.821E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.129E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755342491103E+04 0.14397E+00 -0.12597E+02 4544 0.811E+00 0.240E+00
DAV: 2 -0.755361257473E+04 -0.18766E+00 -0.24291E+00 4784 0.100E+00 0.155E+00
DAV: 3 -0.755359793418E+04 0.14641E-01 -0.62489E-02 5352 0.206E-01 0.891E-01
DAV: 4 -0.755359865797E+04 -0.72379E-03 -0.41075E-02 5224 0.182E-01 0.373E-01
DAV: 5 -0.755359672652E+04 0.19315E-02 -0.24055E-02 5112 0.118E-01 0.176E-01
DAV: 6 -0.755359642954E+04 0.29698E-03 -0.46129E-03 4984 0.485E-02 0.852E-02
DAV: 7 -0.755359640791E+04 0.21632E-04 -0.10632E-03 5344 0.248E-02 0.476E-02
DAV: 8 -0.755359639058E+04 0.17332E-04 -0.14171E-04 5408 0.119E-02 0.303E-02
DAV: 9 -0.755359637758E+04 0.13001E-04 -0.73551E-05 5120 0.875E-03 0.118E-02
DAV: 10 -0.755359637678E+04 0.79494E-06 -0.24923E-05 4040 0.450E-03
594 F= -.75535964E+04 E0= -.75536303E+04 d E =-.274956E-01
trial-energy change: -0.027496 1 .order -0.027538 -0.049107 -0.005969
step: 0.3835(harm= 0.3835) dis= 0.02497 next Energy= -7553.596832 (dE=-0.280E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755359350846E+04 0.28691E-02 -0.24116E+00 4544 0.112E+00 0.330E-01
DAV: 2 -0.755359706407E+04 -0.35556E-02 -0.46352E-02 4808 0.138E-01 0.215E-01
DAV: 3 -0.755359679209E+04 0.27198E-03 -0.11203E-03 5368 0.288E-02 0.122E-01
DAV: 4 -0.755359681014E+04 -0.18043E-04 -0.57856E-04 5256 0.260E-02 0.523E-02
DAV: 5 -0.755359676893E+04 0.41206E-04 -0.18839E-04 5088 0.165E-02 0.241E-02
DAV: 6 -0.755359676314E+04 0.57892E-05 -0.46727E-05 4712 0.688E-03 0.123E-02
DAV: 7 -0.755359676143E+04 0.17175E-05 -0.20418E-05 3528 0.400E-03 0.686E-03
DAV: 8 -0.755359676043E+04 0.99363E-06 -0.46848E-06 2704 0.242E-03 0.479E-03
DAV: 9 -0.755359675913E+04 0.13043E-05 -0.19444E-06 2856 0.211E-03 0.243E-03
DAV: 10 -0.755359675799E+04 0.11342E-05 -0.16463E-06 2816 0.217E-03
595 F= -.75535968E+04 E0= -.75536311E+04 d E =-.278769E-01
curvature: -16.99 expect dE=-0.240E+01 dE for cont linesearch -0.319E-06
trial: gam= 0.96518 g(F)= 0.141E+00 g(S)= 0.000E+00 ort =-0.492E-03 (trialstep = 0.346E+00)
search vector abs. value= 0.122E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755345582901E+04 0.14093E+00 -0.12497E+02 4544 0.808E+00 0.238E+00
DAV: 2 -0.755364133565E+04 -0.18551E+00 -0.24021E+00 4784 0.993E-01 0.155E+00
DAV: 3 -0.755362668118E+04 0.14654E-01 -0.58383E-02 5344 0.202E-01 0.886E-01
DAV: 4 -0.755362642672E+04 0.25446E-03 -0.32195E-02 5200 0.169E-01 0.299E-01
DAV: 5 -0.755362570994E+04 0.71678E-03 -0.21932E-02 5128 0.103E-01 0.179E-01
DAV: 6 -0.755362526710E+04 0.44284E-03 -0.50938E-03 4992 0.483E-02 0.793E-02
DAV: 7 -0.755362526641E+04 0.69634E-06 -0.93616E-04 5344 0.222E-02 0.436E-02
DAV: 8 -0.755362525185E+04 0.14561E-04 -0.10352E-04 5448 0.104E-02 0.251E-02
DAV: 9 -0.755362524590E+04 0.59440E-05 -0.60085E-05 4880 0.751E-03 0.111E-02
DAV: 10 -0.755362524544E+04 0.45999E-06 -0.15994E-05 3176 0.344E-03
596 F= -.75536252E+04 E0= -.75536590E+04 d E =-.284875E-01
trial-energy change: -0.028487 1 .order -0.028495 -0.048752 -0.008238
step: 0.4166(harm= 0.4166) dis= 0.02660 next Energy= -7553.626091 (dE=-0.293E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755361911466E+04 0.61312E-02 -0.51674E+00 4544 0.164E+00 0.482E-01
DAV: 2 -0.755362671951E+04 -0.76048E-02 -0.99016E-02 4816 0.202E-01 0.315E-01
DAV: 3 -0.755362613173E+04 0.58777E-03 -0.23835E-03 5360 0.414E-02 0.178E-01
DAV: 4 -0.755362613451E+04 -0.27721E-05 -0.12718E-03 5216 0.348E-02 0.612E-02
DAV: 5 -0.755362609945E+04 0.35054E-04 -0.32815E-04 5112 0.211E-02 0.359E-02
DAV: 6 -0.755362608252E+04 0.16936E-04 -0.81912E-05 4984 0.973E-03 0.163E-02
DAV: 7 -0.755362608180E+04 0.71884E-06 -0.37414E-05 4752 0.458E-03 0.893E-03
DAV: 8 -0.755362608093E+04 0.86363E-06 -0.47012E-06 2672 0.233E-03 0.544E-03
DAV: 9 -0.755362608034E+04 0.59188E-06 -0.28040E-06 2584 0.189E-03 0.237E-03
DAV: 10 -0.755362608011E+04 0.23501E-06 -0.13087E-06 2560 0.123E-03
597 F= -.75536261E+04 E0= -.75536595E+04 d E =-.293221E-01
curvature: -18.01 expect dE=-0.263E+01 dE for cont linesearch -0.258E-07
trial: gam= 1.03066 g(F)= 0.146E+00 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.335E+00)
search vector abs. value= 0.131E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755348535184E+04 0.14073E+00 -0.12574E+02 4544 0.809E+00 0.239E+00
DAV: 2 -0.755367176141E+04 -0.18641E+00 -0.24125E+00 4776 0.992E-01 0.155E+00
DAV: 3 -0.755365704691E+04 0.14715E-01 -0.58619E-02 5352 0.201E-01 0.882E-01
DAV: 4 -0.755365613516E+04 0.91174E-03 -0.30877E-02 5184 0.162E-01 0.234E-01
DAV: 5 -0.755365593857E+04 0.19659E-03 -0.82588E-03 5128 0.869E-02 0.148E-01
DAV: 6 -0.755365568495E+04 0.25362E-03 -0.19634E-03 5000 0.419E-02 0.722E-02
DAV: 7 -0.755365566448E+04 0.20473E-04 -0.58451E-04 5352 0.186E-02 0.398E-02
DAV: 8 -0.755365565638E+04 0.80997E-05 -0.80622E-05 5360 0.103E-02 0.253E-02
DAV: 9 -0.755365564812E+04 0.82544E-05 -0.38206E-05 4552 0.735E-03 0.101E-02
DAV: 10 -0.755365564794E+04 0.18551E-06 -0.13282E-05 3128 0.341E-03
598 F= -.75536556E+04 E0= -.75536888E+04 d E =-.295678E-01
trial-energy change: -0.029568 1 .order -0.029443 -0.049111 -0.009776
step: 0.4168(harm= 0.4187) dis= 0.02761 next Energy= -7553.656836 (dE=-0.308E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755364688435E+04 0.87638E-02 -0.74122E+00 4544 0.196E+00 0.577E-01
DAV: 2 -0.755365777411E+04 -0.10890E-01 -0.14173E-01 4808 0.241E-01 0.376E-01
DAV: 3 -0.755365693111E+04 0.84300E-03 -0.34491E-03 5368 0.489E-02 0.212E-01
DAV: 4 -0.755365689298E+04 0.38122E-04 -0.18336E-03 5176 0.397E-02 0.578E-02
DAV: 5 -0.755365687884E+04 0.14146E-04 -0.50088E-04 5128 0.215E-02 0.368E-02
DAV: 6 -0.755365686213E+04 0.16705E-04 -0.11327E-04 5016 0.104E-02 0.177E-02
DAV: 7 -0.755365686049E+04 0.16401E-05 -0.35687E-05 4696 0.460E-03 0.962E-03
DAV: 8 -0.755365685910E+04 0.13892E-05 -0.46620E-06 2744 0.264E-03 0.473E-03
DAV: 9 -0.755365685869E+04 0.41310E-06 -0.32982E-06 2824 0.204E-03 0.277E-03
DAV: 10 -0.755365685834E+04 0.35000E-06 -0.12067E-06 2584 0.130E-03
599 F= -.75536569E+04 E0= -.75536897E+04 d E =-.307782E-01
curvature: -18.69 expect dE=-0.286E+01 dE for cont linesearch -0.210E-06
trial: gam= 1.04904 g(F)= 0.153E+00 g(S)= 0.000E+00 ort = 0.384E-03 (trialstep = 0.316E+00)
search vector abs. value= 0.145E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755351879474E+04 0.13806E+00 -0.12392E+02 4544 0.803E+00 0.237E+00
DAV: 2 -0.755370209443E+04 -0.18330E+00 -0.23737E+00 4800 0.985E-01 0.154E+00
DAV: 3 -0.755368764271E+04 0.14452E-01 -0.57582E-02 5360 0.201E-01 0.879E-01
DAV: 4 -0.755368737807E+04 0.26464E-03 -0.29475E-02 5184 0.170E-01 0.293E-01
DAV: 5 -0.755368654724E+04 0.83083E-03 -0.10296E-02 5040 0.102E-01 0.165E-01
DAV: 6 -0.755368626046E+04 0.28678E-03 -0.29396E-03 5120 0.465E-02 0.833E-02
DAV: 7 -0.755368623545E+04 0.25012E-04 -0.82134E-04 5384 0.251E-02 0.500E-02
DAV: 8 -0.755368620583E+04 0.29619E-04 -0.16094E-04 5216 0.126E-02 0.295E-02
DAV: 9 -0.755368619400E+04 0.11829E-04 -0.62489E-05 5136 0.811E-03 0.987E-03
DAV: 10 -0.755368619343E+04 0.57113E-06 -0.21845E-05 3648 0.444E-03
600 F= -.75536862E+04 E0= -.75537202E+04 d E =-.293351E-01
trial-energy change: -0.029335 1 .order -0.029349 -0.048509 -0.010190
step: 0.4003(harm= 0.4003) dis= 0.02784 next Energy= -7553.687563 (dE=-0.307E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755367574220E+04 0.10452E-01 -0.87644E+00 4544 0.214E+00 0.627E-01
DAV: 2 -0.755368859413E+04 -0.12852E-01 -0.16724E-01 4784 0.262E-01 0.410E-01
DAV: 3 -0.755368759440E+04 0.99973E-03 -0.40672E-03 5368 0.538E-02 0.232E-01
DAV: 4 -0.755368759487E+04 -0.46910E-06 -0.20977E-03 5192 0.459E-02 0.808E-02
DAV: 5 -0.755368752191E+04 0.72967E-04 -0.61211E-04 5032 0.277E-02 0.438E-02
DAV: 6 -0.755368750039E+04 0.21516E-04 -0.13668E-04 5144 0.125E-02 0.219E-02
DAV: 7 -0.755368749701E+04 0.33758E-05 -0.59763E-05 5272 0.695E-03 0.136E-02
DAV: 8 -0.755368749335E+04 0.36602E-05 -0.11180E-05 3088 0.395E-03 0.856E-03
DAV: 9 -0.755368748976E+04 0.35934E-05 -0.48533E-06 3136 0.357E-03 0.370E-03
DAV: 10 -0.755368748767E+04 0.20862E-05 -0.54896E-06 3128 0.314E-03
601 F= -.75536875E+04 E0= -.75537223E+04 d E =-.306293E-01
curvature: -18.97 expect dE=-0.280E+01 dE for cont linesearch -0.342E-06
trial: gam= 0.97343 g(F)= 0.148E+00 g(S)= 0.000E+00 ort =-0.512E-03 (trialstep = 0.333E+00)
search vector abs. value= 0.139E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755353839197E+04 0.14910E+00 -0.13144E+02 4544 0.827E+00 0.244E+00
DAV: 2 -0.755373274389E+04 -0.19435E+00 -0.25197E+00 4792 0.102E+00 0.159E+00
DAV: 3 -0.755371758790E+04 0.15156E-01 -0.73590E-02 5392 0.216E-01 0.922E-01
DAV: 4 -0.755372069336E+04 -0.31055E-02 -0.70273E-02 5288 0.208E-01 0.508E-01
DAV: 5 -0.755371565552E+04 0.50378E-02 -0.13314E-02 5248 0.143E-01 0.170E-01
DAV: 6 -0.755371572489E+04 -0.69376E-04 -0.37000E-03 5200 0.527E-02 0.983E-02
DAV: 7 -0.755371565002E+04 0.74874E-04 -0.99936E-04 5296 0.281E-02 0.573E-02
DAV: 8 -0.755371561636E+04 0.33656E-04 -0.23734E-04 5152 0.146E-02 0.328E-02
DAV: 9 -0.755371560517E+04 0.11198E-04 -0.79711E-05 5288 0.819E-03 0.124E-02
DAV: 10 -0.755371560519E+04 -0.24214E-07 -0.31647E-05 3848 0.450E-03
602 F= -.75537156E+04 E0= -.75537506E+04 d E =-.281175E-01
trial-energy change: -0.028118 1 .order -0.028201 -0.048977 -0.007424
step: 0.3934(harm= 0.3925) dis= 0.02676 next Energy= -7553.716277 (dE=-0.288E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755371048049E+04 0.51247E-02 -0.43176E+00 4544 0.150E+00 0.441E-01
DAV: 2 -0.755371680199E+04 -0.63215E-02 -0.82435E-02 4784 0.184E-01 0.288E-01
DAV: 3 -0.755371631978E+04 0.48221E-03 -0.19762E-03 5384 0.394E-02 0.166E-01
DAV: 4 -0.755371644466E+04 -0.12487E-03 -0.10049E-03 5344 0.386E-02 0.957E-02
DAV: 5 -0.755371625937E+04 0.18528E-03 -0.37943E-04 5184 0.263E-02 0.295E-02
DAV: 6 -0.755371626314E+04 -0.37613E-05 -0.11963E-04 5152 0.901E-03 0.169E-02
DAV: 7 -0.755371626016E+04 0.29758E-05 -0.32517E-05 4408 0.460E-03 0.862E-03
DAV: 8 -0.755371625907E+04 0.10852E-05 -0.45882E-06 2680 0.234E-03 0.431E-03
DAV: 9 -0.755371625848E+04 0.59904E-06 -0.29650E-06 2744 0.201E-03 0.217E-03
DAV: 10 -0.755371625823E+04 0.24887E-06 -0.16872E-06 2536 0.129E-03
603 F= -.75537163E+04 E0= -.75537516E+04 d E =-.287706E-01
curvature: -18.58 expect dE=-0.254E+01 dE for cont linesearch -0.213E-07
trial: gam= 0.91521 g(F)= 0.137E+00 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.118E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755358149242E+04 0.13477E+00 -0.11972E+02 4544 0.789E+00 0.233E+00
DAV: 2 -0.755375856313E+04 -0.17707E+00 -0.22969E+00 4784 0.967E-01 0.152E+00
DAV: 3 -0.755374458818E+04 0.13975E-01 -0.60281E-02 5344 0.201E-01 0.869E-01
DAV: 4 -0.755374588836E+04 -0.13002E-02 -0.44757E-02 5232 0.181E-01 0.391E-01
DAV: 5 -0.755374329649E+04 0.25919E-02 -0.17976E-02 5104 0.120E-01 0.169E-01
DAV: 6 -0.755374309992E+04 0.19658E-03 -0.35978E-03 5192 0.479E-02 0.844E-02
DAV: 7 -0.755374306774E+04 0.32182E-04 -0.91834E-04 5344 0.243E-02 0.475E-02
DAV: 8 -0.755374304911E+04 0.18626E-04 -0.13883E-04 5232 0.122E-02 0.297E-02
DAV: 9 -0.755374303611E+04 0.13002E-04 -0.60159E-05 5080 0.836E-03 0.113E-02
DAV: 10 -0.755374303481E+04 0.13016E-05 -0.26035E-05 3808 0.443E-03
604 F= -.75537430E+04 E0= -.75537771E+04 d E =-.267766E-01
trial-energy change: -0.026777 1 .order -0.026825 -0.047124 -0.006526
step: 0.4005(harm= 0.4005) dis= 0.02515 next Energy= -7553.743608 (dE=-0.273E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755373939921E+04 0.36369E-02 -0.30939E+00 4544 0.127E+00 0.373E-01
DAV: 2 -0.755374392457E+04 -0.45254E-02 -0.59129E-02 4792 0.155E-01 0.244E-01
DAV: 3 -0.755374357039E+04 0.35418E-03 -0.14280E-03 5360 0.326E-02 0.139E-01
DAV: 4 -0.755374360696E+04 -0.36574E-04 -0.75803E-04 5320 0.294E-02 0.629E-02
DAV: 5 -0.755374353620E+04 0.70757E-04 -0.23016E-04 5168 0.194E-02 0.268E-02
DAV: 6 -0.755374352987E+04 0.63350E-05 -0.68301E-05 5136 0.780E-03 0.136E-02
DAV: 7 -0.755374352682E+04 0.30515E-05 -0.22570E-05 3784 0.423E-03 0.722E-03
DAV: 8 -0.755374352443E+04 0.23852E-05 -0.47225E-06 2920 0.293E-03 0.422E-03
DAV: 9 -0.755374352224E+04 0.21929E-05 -0.35891E-06 3104 0.285E-03 0.277E-03
DAV: 10 -0.755374352072E+04 0.15213E-05 -0.31875E-06 2856 0.238E-03
605 F= -.75537435E+04 E0= -.75537770E+04 d E =-.272625E-01
curvature: -17.31 expect dE=-0.239E+01 dE for cont linesearch -0.294E-06
trial: gam= 1.01422 g(F)= 0.138E+00 g(S)= 0.000E+00 ort =-0.447E-03 (trialstep = 0.342E+00)
search vector abs. value= 0.123E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755360568119E+04 0.13784E+00 -0.12264E+02 4544 0.798E+00 0.236E+00
DAV: 2 -0.755378676531E+04 -0.18108E+00 -0.23493E+00 4784 0.979E-01 0.153E+00
DAV: 3 -0.755377239867E+04 0.14367E-01 -0.57321E-02 5352 0.199E-01 0.874E-01
DAV: 4 -0.755377163045E+04 0.76822E-03 -0.30059E-02 5192 0.162E-01 0.245E-01
DAV: 5 -0.755377126665E+04 0.36380E-03 -0.79897E-03 5096 0.901E-02 0.148E-01
DAV: 6 -0.755377102935E+04 0.23731E-03 -0.18845E-03 4960 0.424E-02 0.714E-02
DAV: 7 -0.755377100936E+04 0.19990E-04 -0.61826E-04 5392 0.189E-02 0.388E-02
DAV: 8 -0.755377099729E+04 0.12067E-04 -0.81403E-05 5384 0.967E-03 0.206E-02
DAV: 9 -0.755377099436E+04 0.29286E-05 -0.38044E-05 4624 0.679E-03 0.109E-02
DAV: 10 -0.755377099294E+04 0.14216E-05 -0.10100E-05 3016 0.332E-03
606 F= -.75537710E+04 E0= -.75538053E+04 d E =-.274722E-01
trial-energy change: -0.027472 1 .order -0.027419 -0.047050 -0.007789
step: 0.4103(harm= 0.4103) dis= 0.02627 next Energy= -7553.771713 (dE=-0.282E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755376531928E+04 0.56751E-02 -0.48280E+00 4544 0.158E+00 0.466E-01
DAV: 2 -0.755377237953E+04 -0.70603E-02 -0.92060E-02 4776 0.194E-01 0.304E-01
DAV: 3 -0.755377182528E+04 0.55425E-03 -0.22541E-03 5352 0.397E-02 0.172E-01
DAV: 4 -0.755377180677E+04 0.18515E-04 -0.11963E-03 5184 0.327E-02 0.508E-02
DAV: 5 -0.755377178709E+04 0.19672E-04 -0.33985E-04 5104 0.186E-02 0.304E-02
DAV: 6 -0.755377177525E+04 0.11842E-04 -0.75767E-05 5008 0.871E-03 0.146E-02
DAV: 7 -0.755377177349E+04 0.17668E-05 -0.24886E-05 3944 0.412E-03 0.786E-03
DAV: 8 -0.755377177222E+04 0.12699E-05 -0.38135E-06 2720 0.271E-03 0.470E-03
DAV: 9 -0.755377177150E+04 0.71846E-06 -0.30746E-06 2824 0.202E-03 0.265E-03
DAV: 10 -0.755377177083E+04 0.66930E-06 -0.11768E-06 2688 0.158E-03
607 F= -.75537718E+04 E0= -.75538066E+04 d E =-.282501E-01
curvature: -18.33 expect dE=-0.254E+01 dE for cont linesearch -0.324E-07
trial: gam= 0.99671 g(F)= 0.138E+00 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.354E+00)
search vector abs. value= 0.123E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755362021151E+04 0.15156E+00 -0.13215E+02 4544 0.829E+00 0.246E+00
DAV: 2 -0.755381612141E+04 -0.19591E+00 -0.25422E+00 4776 0.102E+00 0.159E+00
DAV: 3 -0.755380070412E+04 0.15417E-01 -0.61337E-02 5344 0.211E-01 0.916E-01
DAV: 4 -0.755380138444E+04 -0.68033E-03 -0.31600E-02 5192 0.187E-01 0.380E-01
DAV: 5 -0.755379942185E+04 0.19626E-02 -0.17605E-02 5104 0.121E-01 0.184E-01
DAV: 6 -0.755379913934E+04 0.28251E-03 -0.52959E-03 5128 0.521E-02 0.978E-02
DAV: 7 -0.755379908131E+04 0.58038E-04 -0.10925E-03 5352 0.294E-02 0.571E-02
DAV: 8 -0.755379903899E+04 0.42316E-04 -0.24388E-04 5256 0.144E-02 0.321E-02
DAV: 9 -0.755379902321E+04 0.15781E-04 -0.72498E-05 5312 0.899E-03 0.116E-02
DAV: 10 -0.755379901983E+04 0.33764E-05 -0.31430E-05 4504 0.585E-03
608 F= -.75537990E+04 E0= -.75538352E+04 d E =-.272490E-01
trial-energy change: -0.027249 1 .order -0.027338 -0.049091 -0.005585
step: 0.4004(harm= 0.3998) dis= 0.02588 next Energy= -7553.799383 (dE=-0.276E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755379636263E+04 0.26606E-02 -0.22395E+00 4544 0.108E+00 0.318E-01
DAV: 2 -0.755379963810E+04 -0.32755E-02 -0.42835E-02 4816 0.132E-01 0.207E-01
DAV: 3 -0.755379938107E+04 0.25703E-03 -0.10417E-03 5352 0.279E-02 0.118E-01
DAV: 4 -0.755379939530E+04 -0.14230E-04 -0.53674E-04 5288 0.256E-02 0.518E-02
DAV: 5 -0.755379935341E+04 0.41891E-04 -0.18643E-04 5112 0.164E-02 0.235E-02
DAV: 6 -0.755379934700E+04 0.64118E-05 -0.46239E-05 4928 0.712E-03 0.127E-02
DAV: 7 -0.755379934334E+04 0.36601E-05 -0.18790E-05 3496 0.459E-03 0.790E-03
DAV: 8 -0.755379934046E+04 0.28822E-05 -0.67735E-06 2928 0.318E-03 0.531E-03
DAV: 9 -0.755379933669E+04 0.37681E-05 -0.28407E-06 3264 0.340E-03 0.342E-03
DAV: 10 -0.755379933287E+04 0.38161E-05 -0.48221E-06 3304 0.395E-03
609 F= -.75537993E+04 E0= -.75538364E+04 d E =-.275620E-01
curvature: -17.79 expect dE=-0.237E+01 dE for cont linesearch -0.514E-06
trial: gam= 0.96801 g(F)= 0.133E+00 g(S)= 0.000E+00 ort =-0.597E-03 (trialstep = 0.364E+00)
search vector abs. value= 0.117E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755364763744E+04 0.15170E+00 -0.13175E+02 4544 0.828E+00 0.246E+00
DAV: 2 -0.755384309861E+04 -0.19546E+00 -0.25361E+00 4776 0.102E+00 0.160E+00
DAV: 3 -0.755382811939E+04 0.14979E-01 -0.83060E-02 5408 0.223E-01 0.936E-01
DAV: 4 -0.755383271496E+04 -0.45956E-02 -0.95995E-02 5360 0.224E-01 0.583E-01
DAV: 5 -0.755382571381E+04 0.70011E-02 -0.13944E-02 5248 0.158E-01 0.176E-01
DAV: 6 -0.755382597093E+04 -0.25712E-03 -0.46544E-03 5304 0.600E-02 0.117E-01
DAV: 7 -0.755382580396E+04 0.16698E-03 -0.12238E-03 5160 0.323E-02 0.641E-02
DAV: 8 -0.755382576014E+04 0.43822E-04 -0.33264E-04 5136 0.149E-02 0.343E-02
DAV: 9 -0.755382575081E+04 0.93303E-05 -0.10289E-04 5400 0.858E-03 0.156E-02
DAV: 10 -0.755382574712E+04 0.36829E-05 -0.40508E-05 3912 0.535E-03
610 F= -.75538257E+04 E0= -.75538612E+04 d E =-.264142E-01
trial-energy change: -0.026414 1 .order -0.026332 -0.048189 -0.004475
step: 0.4003(harm= 0.4007) dis= 0.02509 next Energy= -7553.825973 (dE=-0.266E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755382417544E+04 0.15754E-02 -0.13479E+00 4544 0.837E-01 0.247E-01
DAV: 2 -0.755382614910E+04 -0.19737E-02 -0.25826E-02 4824 0.103E-01 0.161E-01
DAV: 3 -0.755382600086E+04 0.14824E-03 -0.62400E-04 5408 0.230E-02 0.941E-02
DAV: 4 -0.755382605065E+04 -0.49794E-04 -0.33194E-04 5456 0.233E-02 0.608E-02
DAV: 5 -0.755382596999E+04 0.80664E-04 -0.13068E-04 5280 0.165E-02 0.164E-02
DAV: 6 -0.755382597103E+04 -0.10400E-05 -0.51970E-05 5128 0.601E-03 0.105E-02
DAV: 7 -0.755382596772E+04 0.33138E-05 -0.11301E-05 3152 0.354E-03 0.589E-03
DAV: 8 -0.755382596474E+04 0.29720E-05 -0.29040E-06 3024 0.311E-03 0.406E-03
DAV: 9 -0.755382596233E+04 0.24149E-05 -0.38607E-06 3152 0.284E-03 0.308E-03
DAV: 10 -0.755382595964E+04 0.26912E-05 -0.16975E-06 3024 0.293E-03
611 F= -.75538260E+04 E0= -.75538606E+04 d E =-.266268E-01
curvature: -17.67 expect dE=-0.231E+01 dE for cont linesearch -0.103E-06
trial: gam= 0.97229 g(F)= 0.131E+00 g(S)= 0.000E+00 ort = 0.261E-03 (trialstep = 0.371E+00)
search vector abs. value= 0.112E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755367470834E+04 0.15125E+00 -0.13096E+02 4544 0.825E+00 0.245E+00
DAV: 2 -0.755386929387E+04 -0.19459E+00 -0.25215E+00 4760 0.101E+00 0.159E+00
DAV: 3 -0.755385395901E+04 0.15335E-01 -0.64755E-02 5360 0.212E-01 0.917E-01
DAV: 4 -0.755385564198E+04 -0.16830E-02 -0.42508E-02 5240 0.194E-01 0.440E-01
DAV: 5 -0.755385246640E+04 0.31756E-02 -0.21094E-02 5136 0.131E-01 0.182E-01
DAV: 6 -0.755385226838E+04 0.19801E-03 -0.49577E-03 5048 0.515E-02 0.934E-02
DAV: 7 -0.755385223381E+04 0.34570E-04 -0.12341E-03 5400 0.269E-02 0.539E-02
DAV: 8 -0.755385220496E+04 0.28856E-04 -0.21608E-04 5272 0.128E-02 0.325E-02
DAV: 9 -0.755385219390E+04 0.11059E-04 -0.64818E-05 5104 0.856E-03 0.130E-02
DAV: 10 -0.755385219421E+04 -0.31426E-06 -0.31974E-05 4000 0.458E-03
612 F= -.75538522E+04 E0= -.75538868E+04 d E =-.262346E-01
trial-energy change: -0.026235 1 .order -0.026219 -0.048615 -0.003822
step: 0.4025(harm= 0.4025) dis= 0.02491 next Energy= -7553.852341 (dE=-0.264E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755385107613E+04 0.11178E-02 -0.95360E-01 4544 0.704E-01 0.208E-01
DAV: 2 -0.755385247174E+04 -0.13956E-02 -0.18278E-02 4776 0.865E-02 0.136E-01
DAV: 3 -0.755385236450E+04 0.10723E-03 -0.44797E-04 5352 0.183E-02 0.776E-02
DAV: 4 -0.755385238121E+04 -0.16706E-04 -0.23166E-04 5256 0.171E-02 0.387E-02
DAV: 5 -0.755385235477E+04 0.26442E-04 -0.77695E-05 5112 0.114E-02 0.151E-02
DAV: 6 -0.755385235381E+04 0.95519E-06 -0.20873E-05 3760 0.429E-03 0.798E-03
DAV: 7 -0.755385235346E+04 0.35550E-06 -0.89005E-06 2568 0.248E-03 0.446E-03
DAV: 8 -0.755385235331E+04 0.15140E-06 -0.22463E-06 2496 0.132E-03 0.289E-03
DAV: 9 -0.755385235317E+04 0.13836E-06 -0.51277E-07 2464 0.879E-04 0.121E-03
DAV: 10 -0.755385235316E+04 0.55006E-08 -0.42327E-07 2440 0.614E-04
613 F= -.75538524E+04 E0= -.75538870E+04 d E =-.263935E-01
curvature: -17.17 expect dE=-0.221E+01 dE for cont linesearch -0.134E-07
trial: gam= 0.98933 g(F)= 0.129E+00 g(S)= 0.000E+00 ort =-0.935E-04 (trialstep = 0.377E+00)
search vector abs. value= 0.111E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755369657271E+04 0.15578E+00 -0.13385E+02 4544 0.834E+00 0.248E+00
DAV: 2 -0.755389521229E+04 -0.19864E+00 -0.25774E+00 4784 0.103E+00 0.161E+00
DAV: 3 -0.755387953323E+04 0.15679E-01 -0.63511E-02 5376 0.214E-01 0.925E-01
DAV: 4 -0.755387976027E+04 -0.22705E-03 -0.35250E-02 5192 0.189E-01 0.331E-01
DAV: 5 -0.755387796764E+04 0.17926E-02 -0.10686E-02 5064 0.114E-01 0.153E-01
DAV: 6 -0.755387782686E+04 0.14078E-03 -0.27243E-03 5120 0.458E-02 0.811E-02
DAV: 7 -0.755387777587E+04 0.50993E-04 -0.78191E-04 5336 0.219E-02 0.451E-02
DAV: 8 -0.755387775233E+04 0.23534E-04 -0.15115E-04 5472 0.129E-02 0.291E-02
DAV: 9 -0.755387773228E+04 0.20055E-04 -0.77849E-05 5376 0.100E-02 0.141E-02
DAV: 10 -0.755387772254E+04 0.97369E-05 -0.30004E-05 4480 0.659E-03
614 F= -.75538777E+04 E0= -.75539148E+04 d E =-.253694E-01
trial-energy change: -0.025369 1 .order -0.025489 -0.048463 -0.002515
step: 0.3982(harm= 0.3979) dis= 0.02477 next Energy= -7553.877793 (dE=-0.254E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755387722973E+04 0.50255E-03 -0.41470E-01 4560 0.464E-01 0.138E-01
DAV: 2 -0.755387782344E+04 -0.59371E-03 -0.79425E-03 4920 0.573E-02 0.895E-02
DAV: 3 -0.755387776698E+04 0.56466E-04 -0.20445E-04 5408 0.132E-02 0.512E-02
DAV: 4 -0.755387775342E+04 0.13554E-04 -0.11424E-04 5480 0.138E-02 0.221E-02
DAV: 5 -0.755387774157E+04 0.11852E-04 -0.65475E-05 5240 0.858E-03 0.113E-02
DAV: 6 -0.755387773475E+04 0.68213E-05 -0.16976E-05 3744 0.494E-03 0.734E-03
DAV: 7 -0.755387772722E+04 0.75271E-05 -0.67883E-06 3360 0.458E-03 0.562E-03
DAV: 8 -0.755387772122E+04 0.60000E-05 -0.76551E-06 3296 0.429E-03 0.530E-03
DAV: 9 -0.755387771291E+04 0.83098E-05 -0.33518E-06 3328 0.519E-03 0.448E-03
DAV: 10 -0.755387770003E+04 0.12885E-04 -0.94228E-06 4000 0.805E-03 0.439E-03
DAV: 11 -0.755387769393E+04 0.60946E-05 -0.33434E-05 4656 0.655E-03
615 F= -.75538777E+04 E0= -.75539163E+04 d E =-.253408E-01
curvature: -17.14 expect dE=-0.212E+01 dE for cont linesearch -0.319E-06
trial: gam= 0.96293 g(F)= 0.123E+00 g(S)= 0.000E+00 ort =-0.454E-03 (trialstep = 0.381E+00)
search vector abs. value= 0.104E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755373044602E+04 0.14725E+00 -0.12770E+02 4544 0.814E+00 0.242E+00
DAV: 2 -0.755391917350E+04 -0.18873E+00 -0.24529E+00 4768 0.100E+00 0.157E+00
DAV: 3 -0.755390428866E+04 0.14885E-01 -0.60107E-02 5360 0.211E-01 0.906E-01
DAV: 4 -0.755390641657E+04 -0.21279E-02 -0.33465E-02 5248 0.197E-01 0.461E-01
DAV: 5 -0.755390279557E+04 0.36210E-02 -0.19965E-02 5160 0.136E-01 0.185E-01
DAV: 6 -0.755390268250E+04 0.11306E-03 -0.58457E-03 5192 0.547E-02 0.105E-01
DAV: 7 -0.755390259845E+04 0.84050E-04 -0.12382E-03 5408 0.298E-02 0.601E-02
DAV: 8 -0.755390255206E+04 0.46397E-04 -0.26013E-04 5112 0.142E-02 0.326E-02
DAV: 9 -0.755390254096E+04 0.11093E-04 -0.78189E-05 5352 0.807E-03 0.121E-02
DAV: 10 -0.755390253896E+04 0.20041E-05 -0.27715E-05 3712 0.482E-03
616 F= -.75539025E+04 E0= -.75539401E+04 d E =-.248450E-01
trial-energy change: -0.024845 1 .order -0.024818 -0.046912 -0.002724
step: 0.4049(harm= 0.4049) dis= 0.02455 next Energy= -7553.902596 (dE=-0.249E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755390196986E+04 0.57111E-03 -0.48529E-01 4560 0.502E-01 0.149E-01
DAV: 2 -0.755390267377E+04 -0.70392E-03 -0.92723E-03 4880 0.616E-02 0.968E-02
DAV: 3 -0.755390261700E+04 0.56775E-04 -0.22954E-04 5384 0.135E-02 0.554E-02
DAV: 4 -0.755390262248E+04 -0.54791E-05 -0.12029E-04 5416 0.130E-02 0.293E-02
DAV: 5 -0.755390260505E+04 0.17427E-04 -0.43287E-05 4880 0.895E-03 0.112E-02
DAV: 6 -0.755390260289E+04 0.21577E-05 -0.15624E-05 3552 0.409E-03 0.661E-03
DAV: 7 -0.755390260080E+04 0.20924E-05 -0.64566E-06 2952 0.289E-03 0.453E-03
DAV: 8 -0.755390259889E+04 0.19123E-05 -0.27648E-06 2776 0.233E-03 0.346E-03
DAV: 9 -0.755390259586E+04 0.30253E-05 -0.16372E-06 3216 0.310E-03 0.275E-03
DAV: 10 -0.755390259316E+04 0.26995E-05 -0.41082E-06 3224 0.327E-03
617 F= -.75539026E+04 E0= -.75539394E+04 d E =-.248992E-01
curvature: -17.10 expect dE=-0.207E+01 dE for cont linesearch -0.933E-07
trial: gam= 0.96745 g(F)= 0.121E+00 g(S)= 0.000E+00 ort =-0.238E-03 (trialstep = 0.386E+00)
search vector abs. value= 0.985E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755375830079E+04 0.14430E+00 -0.12368E+02 4544 0.802E+00 0.239E+00
DAV: 2 -0.755394199738E+04 -0.18370E+00 -0.23803E+00 4744 0.985E-01 0.155E+00
DAV: 3 -0.755392767603E+04 0.14321E-01 -0.73588E-02 5384 0.216E-01 0.910E-01
DAV: 4 -0.755393179765E+04 -0.41216E-02 -0.73403E-02 5288 0.215E-01 0.567E-01
DAV: 5 -0.755392536765E+04 0.64300E-02 -0.11906E-02 5216 0.154E-01 0.166E-01
DAV: 6 -0.755392558632E+04 -0.21867E-03 -0.43896E-03 5200 0.538E-02 0.983E-02
DAV: 7 -0.755392549924E+04 0.87083E-04 -0.11208E-03 5264 0.267E-02 0.548E-02
DAV: 8 -0.755392546889E+04 0.30351E-04 -0.21945E-04 5224 0.135E-02 0.314E-02
DAV: 9 -0.755392545635E+04 0.12534E-04 -0.70964E-05 5296 0.900E-03 0.148E-02
DAV: 10 -0.755392545143E+04 0.49236E-05 -0.36633E-05 3936 0.558E-03
618 F= -.75539255E+04 E0= -.75539608E+04 d E =-.228583E-01
trial-energy change: -0.022858 1 .order -0.022915 -0.046646 0.000815
step: 0.3795(harm= 0.3795) dis= 0.02271 next Energy= -7553.925515 (dE=-0.229E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755392540474E+04 0.51615E-04 -0.36494E-02 4560 0.138E-01 0.408E-02
DAV: 2 -0.755392545576E+04 -0.51025E-04 -0.70053E-04 5072 0.172E-02 0.270E-02
DAV: 3 -0.755392544802E+04 0.77404E-05 -0.16987E-05 3752 0.476E-03 0.158E-02
DAV: 4 -0.755392544226E+04 0.57680E-05 -0.10084E-05 3432 0.641E-03 0.951E-03
DAV: 5 -0.755392543892E+04 0.33336E-05 -0.15337E-05 3688 0.381E-03 0.467E-03
DAV: 6 -0.755392543617E+04 0.27517E-05 -0.37205E-06 2920 0.274E-03 0.388E-03
DAV: 7 -0.755392543272E+04 0.34463E-05 -0.19260E-06 3176 0.292E-03 0.354E-03
DAV: 8 -0.755392542948E+04 0.32420E-05 -0.32864E-06 3040 0.304E-03 0.347E-03
DAV: 9 -0.755392542392E+04 0.55635E-05 -0.12247E-06 3368 0.452E-03 0.346E-03
DAV: 10 -0.755392542280E+04 0.11190E-05 -0.94282E-06 3312 0.235E-03
619 F= -.75539254E+04 E0= -.75539600E+04 d E =-.228296E-01
curvature: -15.46 expect dE=-0.175E+01 dE for cont linesearch -0.377E-08
trial: gam= 0.93451 g(F)= 0.113E+00 g(S)= 0.000E+00 ort = 0.490E-04 (trialstep = 0.385E+00)
search vector abs. value= 0.871E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755380235497E+04 0.12307E+00 -0.10880E+02 4544 0.752E+00 0.224E+00
DAV: 2 -0.755396374564E+04 -0.16139E+00 -0.20912E+00 4768 0.923E-01 0.145E+00
DAV: 3 -0.755395110112E+04 0.12645E-01 -0.51016E-02 5360 0.198E-01 0.841E-01
DAV: 4 -0.755395305571E+04 -0.19546E-02 -0.28716E-02 5240 0.189E-01 0.434E-01
DAV: 5 -0.755394969260E+04 0.33631E-02 -0.17731E-02 5120 0.127E-01 0.169E-01
DAV: 6 -0.755394964193E+04 0.50672E-04 -0.61790E-03 5304 0.541E-02 0.111E-01
DAV: 7 -0.755394947510E+04 0.16682E-03 -0.11963E-03 5288 0.299E-02 0.560E-02
DAV: 8 -0.755394942280E+04 0.52300E-04 -0.27465E-04 5336 0.153E-02 0.313E-02
DAV: 9 -0.755394938595E+04 0.36858E-04 -0.82117E-05 5624 0.124E-02 0.165E-02
DAV: 10 -0.755394936396E+04 0.21982E-04 -0.72550E-05 5392 0.984E-03 0.113E-02
DAV: 11 -0.755394934766E+04 0.16307E-04 -0.24764E-05 4184 0.684E-03 0.969E-03
DAV: 12 -0.755394932346E+04 0.24200E-04 -0.55386E-06 3696 0.784E-03 0.864E-03
DAV: 13 -0.755394928379E+04 0.39670E-04 -0.25182E-05 4680 0.130E-02 0.843E-03
DAV: 14 -0.755394924779E+04 0.35991E-04 -0.72290E-05 5552 0.144E-02 0.815E-03
DAV: 15 -0.755394921126E+04 0.36531E-04 -0.44879E-05 5256 0.154E-02 0.719E-03
DAV: 16 -0.755394915102E+04 0.60248E-04 -0.38238E-05 4752 0.243E-02 0.853E-03
DAV: 17 -0.755394915034E+04 0.67885E-06 -0.24457E-04 5104 0.130E-02 0.860E-03
DAV: 18 -0.755394914869E+04 0.16509E-05 -0.38194E-05 4600 0.524E-03
620 F= -.75539491E+04 E0= -.75539892E+04 d E =-.237259E-01
trial-energy change: -0.023726 1 .order -0.023820 -0.043479 -0.004162
step: 0.4262(harm= 0.4255) dis= 0.02443 next Energy= -7553.949372 (dE=-0.239E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755394768718E+04 0.14632E-02 -0.12592E+00 4544 0.809E-01 0.240E-01
DAV: 2 -0.755394952275E+04 -0.18356E-02 -0.24060E-02 4832 0.992E-02 0.156E-01
DAV: 3 -0.755394937348E+04 0.14927E-03 -0.59138E-04 5392 0.222E-02 0.904E-02
DAV: 4 -0.755394939871E+04 -0.25232E-04 -0.34925E-04 5416 0.236E-02 0.567E-02
DAV: 5 -0.755394933108E+04 0.67636E-04 -0.16717E-04 5216 0.159E-02 0.176E-02
DAV: 6 -0.755394932691E+04 0.41680E-05 -0.50564E-05 5192 0.714E-03 0.123E-02
DAV: 7 -0.755394932005E+04 0.68576E-05 -0.15935E-05 3376 0.492E-03 0.819E-03
DAV: 8 -0.755394931246E+04 0.75870E-05 -0.63899E-06 3256 0.457E-03 0.599E-03
DAV: 9 -0.755394930187E+04 0.10595E-04 -0.52200E-06 3536 0.619E-03 0.510E-03
DAV: 10 -0.755394929558E+04 0.62893E-05 -0.18327E-05 4008 0.515E-03
621 F= -.75539493E+04 E0= -.75539907E+04 d E =-.238728E-01
curvature: -16.40 expect dE=-0.204E+01 dE for cont linesearch -0.177E-09
trial: gam= 1.10106 g(F)= 0.124E+00 g(S)= 0.000E+00 ort = 0.971E-05 (trialstep = 0.320E+00)
search vector abs. value= 0.107E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755384874000E+04 0.10056E+00 -0.92411E+01 4544 0.692E+00 0.206E+00
DAV: 2 -0.755398531030E+04 -0.13657E+00 -0.17732E+00 4792 0.848E-01 0.134E+00
DAV: 3 -0.755397461846E+04 0.10692E-01 -0.43840E-02 5344 0.181E-01 0.773E-01
DAV: 4 -0.755397639212E+04 -0.17737E-02 -0.28080E-02 5256 0.173E-01 0.381E-01
DAV: 5 -0.755397347991E+04 0.29122E-02 -0.86171E-03 5104 0.114E-01 0.147E-01
DAV: 6 -0.755397352079E+04 -0.40885E-04 -0.29536E-03 5312 0.487E-02 0.102E-01
DAV: 7 -0.755397339081E+04 0.12998E-03 -0.10324E-03 5160 0.274E-02 0.523E-02
DAV: 8 -0.755397336484E+04 0.25975E-04 -0.21417E-04 5208 0.122E-02 0.289E-02
DAV: 9 -0.755397336086E+04 0.39805E-05 -0.89069E-05 5352 0.749E-03 0.163E-02
DAV: 10 -0.755397335700E+04 0.38526E-05 -0.39463E-05 3432 0.462E-03
622 F= -.75539734E+04 E0= -.75540143E+04 d E =-.240614E-01
trial-energy change: -0.024061 1 .order -0.023918 -0.039891 -0.007946
step: 0.3976(harm= 0.4001) dis= 0.02538 next Energy= -7553.974315 (dE=-0.250E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755396722410E+04 0.61368E-02 -0.53559E+00 4544 0.167E+00 0.494E-01
DAV: 2 -0.755397506219E+04 -0.78381E-02 -0.10232E-01 4792 0.204E-01 0.322E-01
DAV: 3 -0.755397446397E+04 0.59822E-03 -0.25517E-03 5376 0.439E-02 0.185E-01
DAV: 4 -0.755397458129E+04 -0.11732E-03 -0.15711E-03 5264 0.419E-02 0.982E-02
DAV: 5 -0.755397439320E+04 0.18809E-03 -0.60687E-04 5080 0.283E-02 0.344E-02
DAV: 6 -0.755397439517E+04 -0.19731E-05 -0.14310E-04 5296 0.109E-02 0.216E-02
DAV: 7 -0.755397438969E+04 0.54797E-05 -0.44875E-05 4720 0.620E-03 0.133E-02
DAV: 8 -0.755397438556E+04 0.41326E-05 -0.10346E-05 3056 0.369E-03 0.731E-03
DAV: 9 -0.755397438211E+04 0.34490E-05 -0.47985E-06 3224 0.353E-03 0.384E-03
DAV: 10 -0.755397438021E+04 0.18972E-05 -0.63465E-06 3024 0.287E-03
623 F= -.75539744E+04 E0= -.75540146E+04 d E =-.250846E-01
curvature: -17.15 expect dE=-0.201E+01 dE for cont linesearch -0.390E-05
trial: gam= 0.91360 g(F)= 0.117E+00 g(S)= 0.000E+00 ort = 0.156E-02 (trialstep = 0.336E+00)
search vector abs. value= 0.904E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755388062653E+04 0.93756E-01 -0.85604E+01 4544 0.667E+00 0.198E+00
DAV: 2 -0.755400742148E+04 -0.12679E+00 -0.16468E+00 4800 0.818E-01 0.129E+00
DAV: 3 -0.755399731343E+04 0.10108E-01 -0.40650E-02 5376 0.174E-01 0.744E-01
DAV: 4 -0.755399883742E+04 -0.15240E-02 -0.23265E-02 5280 0.160E-01 0.383E-01
DAV: 5 -0.755399631053E+04 0.25269E-02 -0.80303E-03 5152 0.111E-01 0.153E-01
DAV: 6 -0.755399617632E+04 0.13421E-03 -0.24532E-03 5104 0.438E-02 0.770E-02
DAV: 7 -0.755399613653E+04 0.39784E-04 -0.90463E-04 5408 0.226E-02 0.445E-02
DAV: 8 -0.755399610516E+04 0.31374E-04 -0.19875E-04 5392 0.116E-02 0.276E-02
DAV: 9 -0.755399607711E+04 0.28048E-04 -0.50312E-05 4968 0.102E-02 0.138E-02
DAV: 10 -0.755399605978E+04 0.17335E-04 -0.38674E-05 4864 0.835E-03 0.980E-03
DAV: 11 -0.755399604838E+04 0.11399E-04 -0.23969E-05 4248 0.599E-03 0.858E-03
DAV: 12 -0.755399603374E+04 0.14637E-04 -0.38732E-06 3320 0.571E-03 0.752E-03
DAV: 13 -0.755399600030E+04 0.33444E-04 -0.11103E-05 4120 0.121E-02 0.770E-03
DAV: 14 -0.755399601022E+04 -0.99226E-05 -0.31231E-05 4304 0.385E-03
624 F= -.75539960E+04 E0= -.75540330E+04 d E =-.216300E-01
trial-energy change: -0.021630 1 .order -0.021797 -0.039822 -0.003772
step: 0.3721(harm= 0.3710) dis= 0.02183 next Energy= -7553.996214 (dE=-0.218E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755399485430E+04 0.11460E-02 -0.99770E-01 4560 0.720E-01 0.213E-01
DAV: 2 -0.755399630537E+04 -0.14511E-02 -0.19072E-02 4856 0.884E-02 0.139E-01
DAV: 3 -0.755399617532E+04 0.13005E-03 -0.47407E-04 5408 0.201E-02 0.797E-02
DAV: 4 -0.755399616037E+04 0.14948E-04 -0.25572E-04 5448 0.197E-02 0.374E-02
DAV: 5 -0.755399612982E+04 0.30558E-04 -0.10472E-04 5432 0.133E-02 0.178E-02
DAV: 6 -0.755399611751E+04 0.12309E-04 -0.45681E-05 5032 0.748E-03 0.108E-02
DAV: 7 -0.755399610585E+04 0.11655E-04 -0.12448E-05 3624 0.558E-03 0.793E-03
DAV: 8 -0.755399609179E+04 0.14060E-04 -0.58112E-06 3448 0.634E-03 0.693E-03
DAV: 9 -0.755399607904E+04 0.12749E-04 -0.14930E-05 3832 0.648E-03 0.637E-03
DAV: 10 -0.755399605764E+04 0.21407E-04 -0.41276E-06 3672 0.963E-03 0.639E-03
DAV: 11 -0.755399604739E+04 0.10243E-04 -0.41445E-05 4872 0.705E-03 0.628E-03
DAV: 12 -0.755399602659E+04 0.20807E-04 -0.30952E-06 3520 0.987E-03 0.601E-03
DAV: 13 -0.755399600441E+04 0.22176E-04 -0.26180E-05 4464 0.107E-02 0.623E-03
DAV: 14 -0.755399594060E+04 0.63811E-04 -0.48675E-05 5344 0.279E-02 0.102E-02
DAV: 15 -0.755399595609E+04 -0.15494E-04 -0.22401E-04 5080 0.796E-03 0.670E-03
DAV: 16 -0.755399594102E+04 0.15072E-04 -0.31912E-06 3784 0.937E-03 0.589E-03
DAV: 17 -0.755399593818E+04 0.28379E-05 -0.10496E-05 3528 0.391E-03
625 F= -.75539959E+04 E0= -.75540291E+04 d E =-.215580E-01
curvature: -14.13 expect dE=-0.157E+01 dE for cont linesearch -0.326E-05
trial: gam= 0.97648 g(F)= 0.111E+00 g(S)= 0.000E+00 ort =-0.144E-02 (trialstep = 0.343E+00)
search vector abs. value= 0.873E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755390235760E+04 0.93583E-01 -0.86337E+01 4544 0.669E+00 0.199E+00
DAV: 2 -0.755403014856E+04 -0.12779E+00 -0.16603E+00 4824 0.821E-01 0.129E+00
DAV: 3 -0.755402012902E+04 0.10020E-01 -0.42431E-02 5392 0.174E-01 0.742E-01
DAV: 4 -0.755402167689E+04 -0.15479E-02 -0.27430E-02 5248 0.164E-01 0.383E-01
DAV: 5 -0.755401910687E+04 0.25700E-02 -0.79469E-03 5136 0.112E-01 0.145E-01
DAV: 6 -0.755401901225E+04 0.94626E-04 -0.22640E-03 5120 0.423E-02 0.749E-02
DAV: 7 -0.755401895427E+04 0.57979E-04 -0.75644E-04 5384 0.219E-02 0.409E-02
DAV: 8 -0.755401891975E+04 0.34522E-04 -0.13795E-04 5584 0.123E-02 0.259E-02
DAV: 9 -0.755401888704E+04 0.32704E-04 -0.73979E-05 5336 0.111E-02 0.137E-02
DAV: 10 -0.755401886171E+04 0.25328E-04 -0.34622E-05 4848 0.920E-03 0.108E-02
DAV: 11 -0.755401884467E+04 0.17044E-04 -0.30890E-05 4752 0.698E-03 0.104E-02
DAV: 12 -0.755401882503E+04 0.19636E-04 -0.40267E-06 3288 0.613E-03 0.971E-03
DAV: 13 -0.755401880088E+04 0.24157E-04 -0.84726E-06 3840 0.737E-03 0.964E-03
DAV: 14 -0.755401880966E+04 -0.87837E-05 -0.18804E-05 3624 0.333E-03
626 F= -.75540188E+04 E0= -.75540552E+04 d E =-.228715E-01
trial-energy change: -0.022871 1 .order -0.022946 -0.037695 -0.008196
step: 0.4403(harm= 0.4384) dis= 0.02540 next Energy= -7554.019969 (dE=-0.240E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755401064169E+04 0.81592E-02 -0.69300E+00 4544 0.190E+00 0.562E-01
DAV: 2 -0.755402075632E+04 -0.10115E-01 -0.13248E-01 4848 0.232E-01 0.365E-01
DAV: 3 -0.755401992825E+04 0.82807E-03 -0.32271E-03 5400 0.515E-02 0.209E-01
DAV: 4 -0.755401999227E+04 -0.64021E-04 -0.15880E-03 5368 0.537E-02 0.120E-01
DAV: 5 -0.755401970241E+04 0.28986E-03 -0.84261E-04 5240 0.354E-02 0.438E-02
DAV: 6 -0.755401965053E+04 0.51881E-04 -0.25859E-04 5408 0.171E-02 0.271E-02
DAV: 7 -0.755401958936E+04 0.61168E-04 -0.94356E-05 5776 0.135E-02 0.190E-02
DAV: 8 -0.755401953575E+04 0.53611E-04 -0.45772E-05 5128 0.123E-02 0.165E-02
DAV: 9 -0.755401947288E+04 0.62872E-04 -0.26716E-05 4360 0.134E-02 0.143E-02
DAV: 10 -0.755401939544E+04 0.77442E-04 -0.50834E-05 5224 0.166E-02 0.138E-02
DAV: 11 -0.755401930920E+04 0.86239E-04 -0.80634E-05 5840 0.195E-02 0.136E-02
DAV: 12 -0.755401920707E+04 0.10213E-03 -0.82744E-05 5728 0.236E-02 0.128E-02
DAV: 13 -0.755401911491E+04 0.92151E-04 -0.17002E-04 6432 0.250E-02 0.129E-02
DAV: 14 -0.755401909851E+04 0.16408E-04 -0.23603E-04 5184 0.143E-02 0.169E-02
DAV: 15 -0.755401910283E+04 -0.43230E-05 -0.29809E-05 3832 0.327E-03
627 F= -.75540191E+04 E0= -.75540617E+04 d E =-.231646E-01
curvature: -17.41 expect dE=-0.233E+01 dE for cont linesearch -0.180E-04
trial: gam= 1.16922 g(F)= 0.134E+00 g(S)= 0.000E+00 ort =-0.300E-02 (trialstep = 0.262E+00)
search vector abs. value= 0.121E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755394601153E+04 0.73087E-01 -0.69884E+01 4544 0.602E+00 0.180E+00
DAV: 2 -0.755404976128E+04 -0.10375E+00 -0.13481E+00 4808 0.740E-01 0.116E+00
DAV: 3 -0.755404184004E+04 0.79212E-02 -0.34367E-02 5360 0.160E-01 0.676E-01
DAV: 4 -0.755404439546E+04 -0.25554E-02 -0.22864E-02 5344 0.162E-01 0.438E-01
DAV: 5 -0.755404077783E+04 0.36176E-02 -0.81491E-03 5224 0.115E-01 0.142E-01
DAV: 6 -0.755404086593E+04 -0.88104E-04 -0.34119E-03 5208 0.459E-02 0.959E-02
DAV: 7 -0.755404075030E+04 0.11563E-03 -0.10691E-03 5296 0.253E-02 0.494E-02
DAV: 8 -0.755404070665E+04 0.43649E-04 -0.20055E-04 5408 0.135E-02 0.282E-02
DAV: 9 -0.755404067642E+04 0.30232E-04 -0.68783E-05 5296 0.123E-02 0.184E-02
DAV: 10 -0.755404064960E+04 0.26817E-04 -0.63327E-05 5288 0.103E-02 0.111E-02
DAV: 11 -0.755404062869E+04 0.20915E-04 -0.25037E-05 4376 0.836E-03 0.104E-02
DAV: 12 -0.755404062235E+04 0.63349E-05 -0.27918E-05 4264 0.450E-03
628 F= -.75540406E+04 E0= -.75540851E+04 d E =-.215195E-01
trial-energy change: -0.021520 1 .order -0.021745 -0.034164 -0.009325
step: 0.3691(harm= 0.3609) dis= 0.02505 next Energy= -7554.042503 (dE=-0.234E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755402670795E+04 0.13921E-01 -0.11552E+01 4544 0.245E+00 0.729E-01
DAV: 2 -0.755404374267E+04 -0.17035E-01 -0.22221E-01 4816 0.301E-01 0.473E-01
DAV: 3 -0.755404246581E+04 0.12769E-02 -0.55450E-03 5384 0.660E-02 0.275E-01
DAV: 4 -0.755404293642E+04 -0.47061E-03 -0.34113E-03 5440 0.703E-02 0.193E-01
DAV: 5 -0.755404220493E+04 0.73149E-03 -0.14661E-03 5264 0.489E-02 0.551E-02
DAV: 6 -0.755404221237E+04 -0.74445E-05 -0.50983E-04 5320 0.203E-02 0.388E-02
DAV: 7 -0.755404217211E+04 0.40263E-04 -0.18003E-04 5520 0.128E-02 0.234E-02
DAV: 8 -0.755404213129E+04 0.40814E-04 -0.38090E-05 4968 0.106E-02 0.165E-02
DAV: 9 -0.755404207736E+04 0.53930E-04 -0.19645E-05 4256 0.135E-02 0.148E-02
DAV: 10 -0.755404205883E+04 0.18535E-04 -0.83260E-05 5072 0.803E-03 0.143E-02
DAV: 11 -0.755404204209E+04 0.16741E-04 -0.73402E-06 3200 0.438E-03 0.139E-02
DAV: 12 -0.755404207507E+04 -0.32982E-04 -0.81274E-06 3184 0.704E-03 0.156E-02
DAV: 13 -0.755404213268E+04 -0.57611E-04 -0.99514E-06 4040 0.139E-02 0.184E-02
DAV: 14 -0.755404230164E+04 -0.16896E-03 -0.25088E-04 7072 0.730E-02 0.301E-02
DAV: 15 -0.755404240277E+04 -0.10113E-03 -0.10270E-03 5504 0.358E-02 0.233E-02
DAV: 16 -0.755404248091E+04 -0.78141E-04 -0.50034E-04 6104 0.259E-02 0.192E-02
DAV: 17 -0.755404250347E+04 -0.22561E-04 -0.15502E-04 5032 0.814E-03 0.180E-02
DAV: 18 -0.755404251125E+04 -0.77751E-05 -0.24974E-06 3248 0.413E-03
629 F= -.75540425E+04 E0= -.75540844E+04 d E =-.234084E-01
curvature: -16.60 expect dE=-0.199E+01 dE for cont linesearch -0.916E-05
trial: gam= 0.87463 g(F)= 0.120E+00 g(S)= 0.000E+00 ort =-0.258E-02 (trialstep = 0.284E+00)
search vector abs. value= 0.934E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755397771588E+04 0.64788E-01 -0.63236E+01 4544 0.573E+00 0.171E+00
DAV: 2 -0.755407143619E+04 -0.93720E-01 -0.12196E+00 4848 0.706E-01 0.111E+00
DAV: 3 -0.755406407580E+04 0.73604E-02 -0.31122E-02 5384 0.152E-01 0.644E-01
DAV: 4 -0.755406552176E+04 -0.14460E-02 -0.21830E-02 5312 0.146E-01 0.343E-01
DAV: 5 -0.755406322716E+04 0.22946E-02 -0.62987E-03 5136 0.976E-02 0.132E-01
DAV: 6 -0.755406321813E+04 0.90275E-05 -0.25673E-03 5312 0.432E-02 0.886E-02
DAV: 7 -0.755406311008E+04 0.10806E-03 -0.83281E-04 5224 0.241E-02 0.450E-02
DAV: 8 -0.755406307553E+04 0.34550E-04 -0.17730E-04 5432 0.125E-02 0.263E-02
DAV: 9 -0.755406305152E+04 0.24011E-04 -0.73310E-05 5360 0.956E-03 0.161E-02
DAV: 10 -0.755406302887E+04 0.22650E-04 -0.41116E-05 4640 0.851E-03 0.972E-03
DAV: 11 -0.755406301039E+04 0.18480E-04 -0.21141E-05 4304 0.739E-03 0.853E-03
DAV: 12 -0.755406298511E+04 0.25275E-04 -0.77601E-06 3728 0.892E-03 0.799E-03
DAV: 13 -0.755406296764E+04 0.17471E-04 -0.37546E-05 4712 0.786E-03 0.799E-03
DAV: 14 -0.755406294150E+04 0.26144E-04 -0.42752E-06 3672 0.962E-03 0.751E-03
DAV: 15 -0.755406287236E+04 0.69136E-04 -0.60918E-05 5400 0.237E-02 0.948E-03
DAV: 16 -0.755406281901E+04 0.53350E-04 -0.19080E-04 6480 0.247E-02 0.102E-02
DAV: 17 -0.755406283237E+04 -0.13359E-04 -0.24144E-04 5016 0.105E-02 0.975E-03
DAV: 18 -0.755406280627E+04 0.26100E-04 -0.10923E-05 4160 0.159E-02 0.778E-03
DAV: 19 -0.755406279967E+04 0.65994E-05 -0.51412E-05 4808 0.765E-03
630 F= -.75540628E+04 E0= -.75540986E+04 d E =-.202884E-01
trial-energy change: -0.020288 1 .order -0.020494 -0.033330 -0.007657
step: 0.3741(harm= 0.3684) dis= 0.02226 next Energy= -7554.064012 (dE=-0.215E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755405527467E+04 0.75316E-02 -0.64102E+00 4544 0.183E+00 0.541E-01
DAV: 2 -0.755406474079E+04 -0.94661E-02 -0.12335E-01 4880 0.225E-01 0.353E-01
DAV: 3 -0.755406400510E+04 0.73569E-03 -0.30743E-03 5376 0.484E-02 0.203E-01
DAV: 4 -0.755406409035E+04 -0.85251E-04 -0.19500E-03 5288 0.442E-02 0.983E-02
DAV: 5 -0.755406391333E+04 0.17702E-03 -0.62668E-04 5104 0.294E-02 0.392E-02
DAV: 6 -0.755406390487E+04 0.84671E-05 -0.17460E-04 5368 0.124E-02 0.231E-02
DAV: 7 -0.755406389510E+04 0.97691E-05 -0.62073E-05 5128 0.745E-03 0.141E-02
DAV: 8 -0.755406388664E+04 0.84554E-05 -0.14252E-05 3440 0.492E-03 0.862E-03
DAV: 9 -0.755406387635E+04 0.10289E-04 -0.65757E-06 3600 0.597E-03 0.588E-03
DAV: 10 -0.755406387023E+04 0.61272E-05 -0.16587E-05 3888 0.478E-03
631 F= -.75540639E+04 E0= -.75540979E+04 d E =-.213590E-01
curvature: -14.58 expect dE=-0.159E+01 dE for cont linesearch -0.150E-05
trial: gam= 0.87859 g(F)= 0.109E+00 g(S)= 0.000E+00 ort =-0.979E-03 (trialstep = 0.302E+00)
search vector abs. value= 0.732E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755400722501E+04 0.56651E-01 -0.56295E+01 4544 0.541E+00 0.161E+00
DAV: 2 -0.755409124254E+04 -0.84018E-01 -0.10892E+00 4800 0.666E-01 0.104E+00
DAV: 3 -0.755408470617E+04 0.65364E-02 -0.26642E-02 5352 0.139E-01 0.596E-01
DAV: 4 -0.755408504129E+04 -0.33512E-03 -0.14671E-02 5224 0.122E-01 0.241E-01
DAV: 5 -0.755408422723E+04 0.81406E-03 -0.43298E-03 5072 0.774E-02 0.119E-01
DAV: 6 -0.755408410574E+04 0.12149E-03 -0.10977E-03 5144 0.341E-02 0.618E-02
DAV: 7 -0.755408408174E+04 0.23997E-04 -0.46976E-04 5496 0.187E-02 0.376E-02
DAV: 8 -0.755408405869E+04 0.23045E-04 -0.10254E-04 5240 0.979E-03 0.219E-02
DAV: 9 -0.755408404376E+04 0.14936E-04 -0.30773E-05 4528 0.761E-03 0.887E-03
DAV: 10 -0.755408403704E+04 0.67167E-05 -0.24351E-05 4056 0.585E-03
632 F= -.75540840E+04 E0= -.75541203E+04 d E =-.201668E-01
trial-energy change: -0.020167 1 .order -0.020264 -0.032590 -0.007938
step: 0.4022(harm= 0.3990) dis= 0.02108 next Energy= -7554.085353 (dE=-0.215E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755407681962E+04 0.72241E-02 -0.62238E+00 4544 0.180E+00 0.534E-01
DAV: 2 -0.755408602171E+04 -0.92021E-02 -0.12005E-01 4832 0.221E-01 0.346E-01
DAV: 3 -0.755408529867E+04 0.72304E-03 -0.29700E-03 5376 0.474E-02 0.197E-01
DAV: 4 -0.755408531600E+04 -0.17329E-04 -0.16309E-03 5264 0.438E-02 0.865E-02
DAV: 5 -0.755408519605E+04 0.11994E-03 -0.62008E-04 5168 0.278E-02 0.409E-02
DAV: 6 -0.755408516736E+04 0.28694E-04 -0.14684E-04 5392 0.133E-02 0.223E-02
DAV: 7 -0.755408514783E+04 0.19527E-04 -0.65521E-05 5488 0.906E-03 0.153E-02
DAV: 8 -0.755408513066E+04 0.17175E-04 -0.21773E-05 3936 0.674E-03 0.115E-02
DAV: 9 -0.755408510306E+04 0.27598E-04 -0.90910E-06 3808 0.897E-03 0.904E-03
DAV: 10 -0.755408508656E+04 0.16498E-04 -0.36232E-05 4584 0.721E-03 0.883E-03
DAV: 11 -0.755408506899E+04 0.17573E-04 -0.54443E-06 3288 0.651E-03 0.841E-03
DAV: 12 -0.755408501082E+04 0.58173E-04 -0.18416E-05 4256 0.178E-02 0.102E-02
DAV: 13 -0.755408503500E+04 -0.24180E-04 -0.37924E-05 4504 0.650E-03 0.949E-03
DAV: 14 -0.755408503570E+04 -0.70900E-06 -0.60901E-06 2808 0.165E-03
633 F= -.75540850E+04 E0= -.75541244E+04 d E =-.211655E-01
curvature: -13.50 expect dE=-0.161E+01 dE for cont linesearch -0.112E-04
trial: gam= 1.11228 g(F)= 0.120E+00 g(S)= 0.000E+00 ort =-0.247E-02 (trialstep = 0.257E+00)
search vector abs. value= 0.916E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755403586389E+04 0.49171E-01 -0.51101E+01 4544 0.516E+00 0.154E+00
DAV: 2 -0.755411195069E+04 -0.76087E-01 -0.98811E-01 4808 0.635E-01 0.992E-01
DAV: 3 -0.755410616952E+04 0.57812E-02 -0.24399E-02 5376 0.136E-01 0.571E-01
DAV: 4 -0.755410763738E+04 -0.14679E-02 -0.13947E-02 5312 0.135E-01 0.342E-01
DAV: 5 -0.755410545078E+04 0.21866E-02 -0.49796E-03 5128 0.938E-02 0.116E-01
DAV: 6 -0.755410542426E+04 0.26524E-04 -0.15410E-03 5208 0.355E-02 0.630E-02
DAV: 7 -0.755410534999E+04 0.74270E-04 -0.54838E-04 5408 0.203E-02 0.357E-02
DAV: 8 -0.755410529488E+04 0.55105E-04 -0.15236E-04 5648 0.139E-02 0.249E-02
DAV: 9 -0.755410522596E+04 0.68925E-04 -0.68108E-05 5024 0.149E-02 0.164E-02
DAV: 10 -0.755410517421E+04 0.51752E-04 -0.78422E-05 5696 0.131E-02 0.154E-02
DAV: 11 -0.755410514645E+04 0.27762E-04 -0.59632E-05 5168 0.876E-03 0.159E-02
DAV: 12 -0.755410514547E+04 0.98013E-06 -0.15515E-05 3240 0.258E-03
634 F= -.75541051E+04 E0= -.75541480E+04 d E =-.201098E-01
trial-energy change: -0.020110 1 .order -0.020467 -0.030019 -0.010915
step: 0.4385(harm= 0.4038) dis= 0.02577 next Energy= -7554.108875 (dE=-0.238E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755407329797E+04 0.31848E-01 -0.25505E+01 4544 0.364E+00 0.109E+00
DAV: 2 -0.755411118060E+04 -0.37883E-01 -0.49284E-01 4864 0.449E-01 0.701E-01
DAV: 3 -0.755410828689E+04 0.28937E-02 -0.11838E-02 5384 0.976E-02 0.405E-01
DAV: 4 -0.755410914812E+04 -0.86122E-03 -0.63179E-03 5368 0.103E-01 0.271E-01
DAV: 5 -0.755410768924E+04 0.14589E-02 -0.29683E-03 5208 0.719E-02 0.834E-02
DAV: 6 -0.755410761729E+04 0.71948E-04 -0.93767E-04 5392 0.315E-02 0.497E-02
DAV: 7 -0.755410747671E+04 0.14058E-03 -0.33606E-04 5720 0.229E-02 0.322E-02
DAV: 8 -0.755410734514E+04 0.13157E-03 -0.13132E-04 5976 0.206E-02 0.275E-02
DAV: 9 -0.755410719559E+04 0.14955E-03 -0.76333E-05 5656 0.210E-02 0.242E-02
DAV: 10 -0.755410715534E+04 0.40253E-04 -0.20622E-04 5120 0.121E-02 0.265E-02
DAV: 11 -0.755410714726E+04 0.80730E-05 -0.12490E-05 3240 0.237E-03
635 F= -.75541071E+04 E0= -.75541551E+04 d E =-.221116E-01
curvature: -14.95 expect dE=-0.215E+01 dE for cont linesearch -0.190E-03
trial: gam= 1.23017 g(F)= 0.144E+00 g(S)= 0.000E+00 ort =-0.108E-01 (trialstep = 0.192E+00)
search vector abs. value= 0.140E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755406672930E+04 0.40426E-01 -0.43429E+01 4544 0.475E+00 0.142E+00
DAV: 2 -0.755413120594E+04 -0.64477E-01 -0.83723E-01 4848 0.585E-01 0.917E-01
DAV: 3 -0.755412643513E+04 0.47708E-02 -0.22520E-02 5376 0.129E-01 0.538E-01
DAV: 4 -0.755412872242E+04 -0.22873E-02 -0.18700E-02 5456 0.138E-01 0.405E-01
DAV: 5 -0.755412553424E+04 0.31882E-02 -0.54830E-03 5328 0.991E-02 0.116E-01
DAV: 6 -0.755412561478E+04 -0.80540E-04 -0.27581E-03 5232 0.411E-02 0.821E-02
DAV: 7 -0.755412548600E+04 0.12878E-03 -0.93950E-04 5416 0.236E-02 0.442E-02
DAV: 8 -0.755412539030E+04 0.95702E-04 -0.14550E-04 5632 0.173E-02 0.296E-02
DAV: 9 -0.755412528912E+04 0.10118E-03 -0.69709E-05 5736 0.188E-02 0.246E-02
DAV: 10 -0.755412518512E+04 0.10399E-03 -0.95431E-05 6024 0.179E-02 0.207E-02
DAV: 11 -0.755412515662E+04 0.28508E-04 -0.13387E-04 5080 0.990E-03 0.223E-02
DAV: 12 -0.755412515563E+04 0.99139E-06 -0.10203E-05 3184 0.188E-03
636 F= -.75541252E+04 E0= -.75541763E+04 d E =-.180084E-01
trial-energy change: -0.018008 1 .order -0.018759 -0.025115 -0.012403
step: 0.3796(harm= 0.3796) dis= 0.02769 next Energy= -7554.131957 (dE=-0.248E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755407487547E+04 0.50281E-01 -0.41343E+01 4544 0.464E+00 0.138E+00
DAV: 2 -0.755413619764E+04 -0.61322E-01 -0.79689E-01 4824 0.570E-01 0.896E-01
DAV: 3 -0.755413170320E+04 0.44944E-02 -0.21990E-02 5392 0.126E-01 0.528E-01
DAV: 4 -0.755413423095E+04 -0.25278E-02 -0.19954E-02 5552 0.137E-01 0.421E-01
DAV: 5 -0.755413079643E+04 0.34345E-02 -0.56057E-03 5368 0.993E-02 0.118E-01
DAV: 6 -0.755413089464E+04 -0.98203E-04 -0.31067E-03 5208 0.417E-02 0.861E-02
DAV: 7 -0.755413074370E+04 0.15093E-03 -0.94344E-04 5384 0.241E-02 0.461E-02
DAV: 8 -0.755413062998E+04 0.11372E-03 -0.16045E-04 5712 0.180E-02 0.330E-02
DAV: 9 -0.755413050927E+04 0.12072E-03 -0.81166E-05 5952 0.181E-02 0.286E-02
DAV: 10 -0.755413038013E+04 0.12914E-03 -0.74738E-05 5840 0.173E-02 0.262E-02
DAV: 11 -0.755413041530E+04 -0.35169E-04 -0.12597E-04 4904 0.736E-03 0.277E-02
DAV: 12 -0.755413043713E+04 -0.21834E-04 -0.95498E-07 3216 0.324E-03 0.270E-02
DAV: 13 -0.755413090884E+04 -0.47171E-03 -0.36768E-04 7552 0.912E-02 0.415E-02
DAV: 14 -0.755413114803E+04 -0.23919E-03 -0.19254E-03 5144 0.255E-02 0.595E-02
DAV: 15 -0.755413129151E+04 -0.14348E-03 -0.77556E-05 5568 0.319E-02 0.697E-02
DAV: 16 -0.755413137220E+04 -0.80693E-04 -0.33332E-04 5856 0.208E-02 0.778E-02
DAV: 17 -0.755413144032E+04 -0.68115E-04 -0.10993E-04 5992 0.191E-02 0.867E-02
DAV: 18 -0.755413137091E+04 0.69414E-04 -0.14067E-04 5432 0.236E-02 0.962E-02
DAV: 19 -0.755413136464E+04 0.62626E-05 -0.72334E-05 5080 0.532E-03
637 F= -.75541314E+04 E0= -.75541803E+04 d E =-.242174E-01
curvature: -20.31 expect dE=-0.260E+01 dE for cont linesearch -0.946E-05
trial: gam= 0.71531 g(F)= 0.128E+00 g(S)= 0.000E+00 ort =-0.255E-02 (trialstep = 0.230E+00)
search vector abs. value= 0.728E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755410497529E+04 0.26396E-01 -0.32629E+01 4544 0.412E+00 0.123E+00
DAV: 2 -0.755415410687E+04 -0.49132E-01 -0.64072E-01 4880 0.513E-01 0.804E-01
DAV: 3 -0.755415053777E+04 0.35691E-02 -0.20334E-02 5416 0.120E-01 0.486E-01
DAV: 4 -0.755415220228E+04 -0.16645E-02 -0.23704E-02 5664 0.125E-01 0.342E-01
DAV: 5 -0.755414961896E+04 0.25833E-02 -0.62648E-03 5328 0.829E-02 0.924E-02
DAV: 6 -0.755414971756E+04 -0.98599E-04 -0.28437E-03 5240 0.356E-02 0.719E-02
DAV: 7 -0.755414963940E+04 0.78164E-04 -0.61695E-04 5144 0.182E-02 0.383E-02
DAV: 8 -0.755414959481E+04 0.44585E-04 -0.10967E-04 5520 0.119E-02 0.215E-02
DAV: 9 -0.755414954264E+04 0.52168E-04 -0.21698E-05 4696 0.127E-02 0.155E-02
DAV: 10 -0.755414950286E+04 0.39783E-04 -0.64796E-05 5304 0.110E-02 0.146E-02
DAV: 11 -0.755414949702E+04 0.58448E-05 -0.46706E-05 4728 0.501E-03
638 F= -.75541495E+04 E0= -.75542009E+04 d E =-.181324E-01
trial-energy change: -0.018132 1 .order -0.018514 -0.029019 -0.008009
step: 0.3337(harm= 0.3172) dis= 0.01755 next Energy= -7554.151275 (dE=-0.199E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755414180626E+04 0.76966E-02 -0.66947E+00 4544 0.187E+00 0.557E-01
DAV: 2 -0.755415185327E+04 -0.10047E-01 -0.13117E-01 4888 0.232E-01 0.365E-01
DAV: 3 -0.755415110904E+04 0.74423E-03 -0.42087E-03 5424 0.562E-02 0.224E-01
DAV: 4 -0.755415138916E+04 -0.28012E-03 -0.47118E-03 5720 0.622E-02 0.178E-01
DAV: 5 -0.755415065073E+04 0.73844E-03 -0.18276E-03 5432 0.437E-02 0.431E-02
DAV: 6 -0.755415057264E+04 0.78089E-04 -0.52325E-04 5384 0.244E-02 0.384E-02
DAV: 7 -0.755415048709E+04 0.85545E-04 -0.22944E-04 5424 0.153E-02 0.305E-02
DAV: 8 -0.755415039589E+04 0.91198E-04 -0.21368E-05 5032 0.116E-02 0.283E-02
DAV: 9 -0.755415032647E+04 0.69428E-04 -0.34541E-05 4904 0.913E-03 0.277E-02
DAV: 10 -0.755415028501E+04 0.41454E-04 -0.28779E-05 4576 0.618E-03 0.278E-02
DAV: 11 -0.755415030292E+04 -0.17904E-04 -0.10067E-05 3272 0.259E-03 0.287E-02
DAV: 12 -0.755415028496E+04 0.17956E-04 -0.17832E-07 2680 0.201E-03 0.285E-02
DAV: 13 -0.755415079389E+04 -0.50893E-03 0.14932E-04 6776 0.709E-02 0.341E-02
DAV: 14 -0.755415099750E+04 -0.20361E-03 -0.10535E-03 5840 0.383E-02 0.311E-02
DAV: 15 -0.755415112580E+04 -0.12831E-03 -0.18953E-04 6832 0.674E-02 0.369E-02
DAV: 16 -0.755415129207E+04 -0.16627E-03 -0.16095E-03 5088 0.235E-02 0.242E-02
DAV: 17 -0.755415133691E+04 -0.44837E-04 -0.50596E-06 4568 0.189E-02 0.233E-02
DAV: 18 -0.755415112012E+04 0.21679E-03 -0.29200E-05 5800 0.687E-02 0.424E-02
DAV: 19 -0.755415120676E+04 -0.86642E-04 -0.25191E-04 5104 0.965E-03 0.464E-02
DAV: 20 -0.755415119228E+04 0.14475E-04 -0.27021E-05 4720 0.602E-03 0.510E-02
DAV: 21 -0.755415119315E+04 -0.86616E-06 -0.90104E-06 3256 0.186E-03
639 F= -.75541512E+04 E0= -.75542015E+04 d E =-.198285E-01
curvature: -8.82 expect dE=-0.910E+00 dE for cont linesearch -0.386E-04
trial: gam= 0.87658 g(F)= 0.103E+00 g(S)= 0.000E+00 ort =-0.565E-02 (trialstep = 0.250E+00)
search vector abs. value= 0.569E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755412786018E+04 0.23332E-01 -0.30387E+01 4544 0.397E+00 0.119E+00
DAV: 2 -0.755417286932E+04 -0.45009E-01 -0.58880E-01 4888 0.491E-01 0.767E-01
DAV: 3 -0.755416951378E+04 0.33555E-02 -0.16350E-02 5392 0.110E-01 0.451E-01
DAV: 4 -0.755417106746E+04 -0.15537E-02 -0.16689E-02 5592 0.119E-01 0.318E-01
DAV: 5 -0.755416869740E+04 0.23701E-02 -0.60335E-03 5344 0.800E-02 0.843E-02
DAV: 6 -0.755416868242E+04 0.14979E-04 -0.18880E-03 5296 0.359E-02 0.668E-02
DAV: 7 -0.755416854883E+04 0.13359E-03 -0.63918E-04 5544 0.214E-02 0.418E-02
DAV: 8 -0.755416838975E+04 0.15908E-03 -0.91548E-05 5792 0.188E-02 0.332E-02
DAV: 9 -0.755416818456E+04 0.20518E-03 -0.60738E-05 6328 0.224E-02 0.310E-02
DAV: 10 -0.755416811798E+04 0.66584E-04 -0.20664E-04 5136 0.123E-02 0.298E-02
DAV: 11 -0.755416802010E+04 0.97876E-04 0.98273E-07 3880 0.977E-03 0.285E-02
DAV: 12 -0.755416760224E+04 0.41786E-03 -0.12525E-06 6264 0.398E-02 0.251E-02
DAV: 13 -0.755416750885E+04 0.93393E-04 -0.53268E-04 7016 0.965E-02 0.737E-02
DAV: 14 -0.755416742407E+04 0.84775E-04 -0.42920E-03 5720 0.722E-02 0.206E-02
DAV: 15 -0.755416733867E+04 0.85404E-04 -0.16765E-04 4984 0.221E-02 0.130E-02
DAV: 16 -0.755416743100E+04 -0.92334E-04 -0.12706E-04 5832 0.180E-02 0.217E-02
DAV: 17 -0.755416733293E+04 0.98074E-04 -0.30216E-05 4784 0.204E-02 0.127E-02
DAV: 18 -0.755416730297E+04 0.29963E-04 -0.89674E-05 5632 0.178E-02 0.386E-03
DAV: 19 -0.755416731578E+04 -0.12812E-04 -0.12591E-04 5088 0.871E-03 0.102E-02
DAV: 20 -0.755416731804E+04 -0.22622E-05 -0.18214E-05 3464 0.273E-03
640 F= -.75541673E+04 E0= -.75542250E+04 d E =-.161249E-01
trial-energy change: -0.016125 1 .order -0.017965 -0.024620 -0.011310
step: 0.4633(harm= 0.4633) dis= 0.02154 next Energy= -7554.173964 (dE=-0.228E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755414229152E+04 0.25024E-01 -0.21942E+01 4544 0.338E+00 0.101E+00
DAV: 2 -0.755417490597E+04 -0.32614E-01 -0.42534E-01 4864 0.417E-01 0.651E-01
DAV: 3 -0.755417259966E+04 0.23063E-02 -0.11658E-02 5416 0.934E-02 0.387E-01
DAV: 4 -0.755417408438E+04 -0.14847E-02 -0.13077E-02 5624 0.102E-01 0.297E-01
DAV: 5 -0.755417209427E+04 0.19901E-02 -0.47595E-03 5312 0.704E-02 0.676E-02
DAV: 6 -0.755417220370E+04 -0.10943E-03 -0.13402E-03 5216 0.252E-02 0.523E-02
DAV: 7 -0.755417217684E+04 0.26860E-04 -0.38277E-04 5288 0.125E-02 0.286E-02
DAV: 8 -0.755417216717E+04 0.96709E-05 -0.76173E-05 4896 0.615E-03 0.156E-02
DAV: 9 -0.755417216529E+04 0.18807E-05 -0.16552E-05 3256 0.339E-03 0.631E-03
DAV: 10 -0.755417216548E+04 -0.19366E-06 -0.54544E-06 2632 0.224E-03
641 F= -.75541722E+04 E0= -.75542301E+04 d E =-.209723E-01
curvature: -13.40 expect dE=-0.167E+01 dE for cont linesearch -0.868E-07
trial: gam= 1.10525 g(F)= 0.124E+00 g(S)= 0.000E+00 ort = 0.192E-03 (trialstep = 0.236E+00)
search vector abs. value= 0.707E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755414686086E+04 0.25304E-01 -0.33450E+01 4544 0.417E+00 0.124E+00
DAV: 2 -0.755419722195E+04 -0.50361E-01 -0.65310E-01 4880 0.518E-01 0.812E-01
DAV: 3 -0.755419363339E+04 0.35886E-02 -0.24633E-02 5424 0.119E-01 0.490E-01
DAV: 4 -0.755419621433E+04 -0.25809E-02 -0.46623E-02 5600 0.133E-01 0.397E-01
DAV: 5 -0.755419276961E+04 0.34447E-02 -0.10051E-02 5352 0.950E-02 0.111E-01
DAV: 6 -0.755419290562E+04 -0.13601E-03 -0.19081E-03 5328 0.403E-02 0.821E-02
DAV: 7 -0.755419280686E+04 0.98765E-04 -0.54143E-04 4960 0.214E-02 0.411E-02
DAV: 8 -0.755419279620E+04 0.10656E-04 -0.24048E-04 5344 0.104E-02 0.254E-02
DAV: 9 -0.755419278965E+04 0.65515E-05 -0.10061E-04 3944 0.576E-03 0.148E-02
DAV: 10 -0.755419278714E+04 0.25141E-05 -0.28238E-05 3112 0.395E-03
642 F= -.75541928E+04 E0= -.75542500E+04 d E =-.206217E-01
trial-energy change: -0.020622 1 .order -0.020522 -0.029327 -0.011716
step: 0.3842(harm= 0.3924) dis= 0.02001 next Energy= -7554.196504 (dE=-0.243E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755417857358E+04 0.14216E-01 -0.13287E+01 4544 0.263E+00 0.784E-01
DAV: 2 -0.755419851382E+04 -0.19940E-01 -0.25896E-01 4856 0.326E-01 0.511E-01
DAV: 3 -0.755419710884E+04 0.14050E-02 -0.73405E-03 5424 0.752E-02 0.308E-01
DAV: 4 -0.755419815020E+04 -0.10414E-02 -0.98498E-03 5576 0.844E-02 0.255E-01
DAV: 5 -0.755419673491E+04 0.14153E-02 -0.37430E-03 5400 0.602E-02 0.638E-02
DAV: 6 -0.755419681381E+04 -0.78900E-04 -0.74150E-04 5288 0.241E-02 0.505E-02
DAV: 7 -0.755419677386E+04 0.39950E-04 -0.18244E-04 4960 0.131E-02 0.256E-02
DAV: 8 -0.755419676884E+04 0.50265E-05 -0.82955E-05 5160 0.631E-03 0.156E-02
DAV: 9 -0.755419676647E+04 0.23629E-05 -0.39248E-05 3088 0.367E-03 0.947E-03
DAV: 10 -0.755419676509E+04 0.13810E-05 -0.12276E-05 2768 0.269E-03
643 F= -.75541968E+04 E0= -.75542534E+04 d E =-.245996E-01
curvature: -11.12 expect dE=-0.122E+01 dE for cont linesearch -0.118E-04
trial: gam= 0.88051 g(F)= 0.109E+00 g(S)= 0.000E+00 ort = 0.274E-02 (trialstep = 0.265E+00)
search vector abs. value= 0.560E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755416995454E+04 0.26812E-01 -0.33613E+01 4544 0.419E+00 0.125E+00
DAV: 2 -0.755422083360E+04 -0.50879E-01 -0.65987E-01 4872 0.519E-01 0.810E-01
DAV: 3 -0.755421696490E+04 0.38687E-02 -0.16465E-02 5376 0.110E-01 0.470E-01
DAV: 4 -0.755421845434E+04 -0.14894E-02 -0.11477E-02 5376 0.110E-01 0.322E-01
DAV: 5 -0.755421653171E+04 0.19226E-02 -0.41561E-03 5256 0.797E-02 0.105E-01
DAV: 6 -0.755421658362E+04 -0.51910E-04 -0.14144E-03 5120 0.309E-02 0.637E-02
DAV: 7 -0.755421655141E+04 0.32217E-04 -0.74072E-04 5320 0.169E-02 0.358E-02
DAV: 8 -0.755421653611E+04 0.15295E-04 -0.13547E-04 5112 0.826E-03 0.201E-02
DAV: 9 -0.755421653545E+04 0.65833E-06 -0.29948E-05 3784 0.570E-03 0.143E-02
DAV: 10 -0.755421653170E+04 0.37545E-05 -0.15105E-05 3000 0.383E-03
644 F= -.75542165E+04 E0= -.75542731E+04 d E =-.197666E-01
trial-energy change: -0.019767 1 .order -0.019572 -0.029650 -0.009495
step: 0.3808(harm= 0.3904) dis= 0.01786 next Energy= -7554.218613 (dE=-0.218E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755421011353E+04 0.64219E-02 -0.63609E+00 4544 0.182E+00 0.543E-01
DAV: 2 -0.755421969603E+04 -0.95825E-02 -0.12454E-01 4856 0.226E-01 0.352E-01
DAV: 3 -0.755421897407E+04 0.72197E-03 -0.31309E-03 5384 0.481E-02 0.204E-01
DAV: 4 -0.755421926111E+04 -0.28705E-03 -0.21722E-03 5392 0.478E-02 0.141E-01
DAV: 5 -0.755421888830E+04 0.37281E-03 -0.89877E-04 5264 0.345E-02 0.441E-02
DAV: 6 -0.755421890018E+04 -0.11877E-04 -0.21840E-04 5056 0.127E-02 0.252E-02
DAV: 7 -0.755421889602E+04 0.41627E-05 -0.11423E-04 5216 0.694E-03 0.152E-02
DAV: 8 -0.755421889302E+04 0.30005E-05 -0.27799E-05 3080 0.350E-03 0.846E-03
DAV: 9 -0.755421889288E+04 0.13443E-06 -0.58362E-06 2600 0.240E-03 0.559E-03
DAV: 10 -0.755421889233E+04 0.55644E-06 -0.27659E-06 2512 0.163E-03
645 F= -.75542189E+04 E0= -.75542754E+04 d E =-.221272E-01
curvature: -9.72 expect dE=-0.102E+01 dE for cont linesearch -0.237E-04
trial: gam= 0.96084 g(F)= 0.104E+00 g(S)= 0.000E+00 ort = 0.370E-02 (trialstep = 0.288E+00)
search vector abs. value= 0.528E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755418958903E+04 0.29304E-01 -0.37368E+01 4544 0.441E+00 0.132E+00
DAV: 2 -0.755424596736E+04 -0.56378E-01 -0.73216E-01 4904 0.549E-01 0.859E-01
DAV: 3 -0.755424240806E+04 0.35593E-02 -0.34023E-02 5416 0.135E-01 0.537E-01
DAV: 4 -0.755424428635E+04 -0.18783E-02 -0.53063E-02 5552 0.142E-01 0.413E-01
DAV: 5 -0.755424097348E+04 0.33129E-02 -0.19615E-02 5168 0.941E-02 0.106E-01
DAV: 6 -0.755424115213E+04 -0.17865E-03 -0.31749E-03 5200 0.417E-02 0.979E-02
DAV: 7 -0.755424102192E+04 0.13021E-03 -0.66182E-04 5160 0.216E-02 0.454E-02
DAV: 8 -0.755424101002E+04 0.11895E-04 -0.17990E-04 5312 0.107E-02 0.281E-02
DAV: 9 -0.755424100340E+04 0.66226E-05 -0.75015E-05 4344 0.710E-03 0.170E-02
DAV: 10 -0.755424100017E+04 0.32267E-05 -0.30160E-05 3120 0.416E-03
646 F= -.75542410E+04 E0= -.75542982E+04 d E =-.221078E-01
trial-energy change: -0.022108 1 .order -0.021890 -0.031146 -0.012634
step: 0.4652(harm= 0.4853) dis= 0.02147 next Energy= -7554.244921 (dE=-0.260E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755422624118E+04 0.14762E-01 -0.14035E+01 4544 0.270E+00 0.810E-01
DAV: 2 -0.755424735453E+04 -0.21113E-01 -0.27459E-01 4888 0.336E-01 0.526E-01
DAV: 3 -0.755424606569E+04 0.12888E-02 -0.10228E-02 5424 0.831E-02 0.331E-01
DAV: 4 -0.755424677348E+04 -0.70779E-03 -0.12228E-02 5576 0.873E-02 0.261E-01
DAV: 5 -0.755424546459E+04 0.13089E-02 -0.43117E-03 5200 0.579E-02 0.534E-02
DAV: 6 -0.755424555491E+04 -0.90314E-04 -0.93603E-04 5176 0.225E-02 0.501E-02
DAV: 7 -0.755424552551E+04 0.29395E-04 -0.18902E-04 5288 0.110E-02 0.267E-02
DAV: 8 -0.755424551825E+04 0.72662E-05 -0.40110E-05 4616 0.575E-03 0.160E-02
DAV: 9 -0.755424551691E+04 0.13353E-05 -0.23431E-05 3112 0.426E-03 0.103E-02
DAV: 10 -0.755424551534E+04 0.15716E-05 -0.14265E-05 2688 0.275E-03
647 F= -.75542455E+04 E0= -.75543032E+04 d E =-.266230E-01
curvature: -11.74 expect dE=-0.136E+01 dE for cont linesearch -0.628E-04
trial: gam= 1.09827 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.531E-02 (trialstep = 0.263E+00)
search vector abs. value= 0.650E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755421532300E+04 0.30194E-01 -0.37968E+01 4544 0.445E+00 0.133E+00
DAV: 2 -0.755427264711E+04 -0.57324E-01 -0.74439E-01 4848 0.551E-01 0.866E-01
DAV: 3 -0.755426822546E+04 0.44217E-02 -0.20348E-02 5368 0.120E-01 0.509E-01
DAV: 4 -0.755427013479E+04 -0.19093E-02 -0.26427E-02 5456 0.121E-01 0.343E-01
DAV: 5 -0.755426758988E+04 0.25449E-02 -0.73243E-03 5280 0.827E-02 0.109E-01
DAV: 6 -0.755426769381E+04 -0.10393E-03 -0.22286E-03 5288 0.369E-02 0.820E-02
DAV: 7 -0.755426760522E+04 0.88587E-04 -0.63393E-04 5056 0.211E-02 0.396E-02
DAV: 8 -0.755426759711E+04 0.81182E-05 -0.15144E-04 5328 0.104E-02 0.245E-02
DAV: 9 -0.755426759122E+04 0.58857E-05 -0.52939E-05 4088 0.638E-03 0.152E-02
DAV: 10 -0.755426758788E+04 0.33364E-05 -0.18778E-05 3168 0.409E-03
648 F= -.75542676E+04 E0= -.75543247E+04 d E =-.220725E-01
trial-energy change: -0.022073 1 .order -0.021797 -0.031931 -0.011663
step: 0.3980(harm= 0.4146) dis= 0.02052 next Energy= -7554.270612 (dE=-0.251E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755425736201E+04 0.10229E-01 -0.99666E+00 4544 0.228E+00 0.681E-01
DAV: 2 -0.755427233656E+04 -0.14975E-01 -0.19492E-01 4872 0.282E-01 0.443E-01
DAV: 3 -0.755427119071E+04 0.11458E-02 -0.53805E-03 5360 0.613E-02 0.260E-01
DAV: 4 -0.755427172385E+04 -0.53314E-03 -0.63868E-03 5504 0.622E-02 0.187E-01
DAV: 5 -0.755427101098E+04 0.71287E-03 -0.24250E-03 5344 0.430E-02 0.529E-02
DAV: 6 -0.755427104754E+04 -0.36557E-04 -0.43631E-04 5216 0.175E-02 0.383E-02
DAV: 7 -0.755427103003E+04 0.17510E-04 -0.15463E-04 5136 0.101E-02 0.202E-02
DAV: 8 -0.755427102611E+04 0.39187E-05 -0.31746E-05 4176 0.503E-03 0.116E-02
DAV: 9 -0.755427102535E+04 0.76587E-06 -0.12910E-05 2840 0.330E-03 0.792E-03
DAV: 10 -0.755427102409E+04 0.12535E-05 -0.60617E-06 2608 0.234E-03
649 F= -.75542710E+04 E0= -.75543278E+04 d E =-.255088E-01
curvature: -10.96 expect dE=-0.127E+01 dE for cont linesearch -0.407E-04
trial: gam= 1.03267 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.491E-02 (trialstep = 0.267E+00)
search vector abs. value= 0.705E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755423617858E+04 0.34847E-01 -0.42386E+01 4544 0.469E+00 0.140E+00
DAV: 2 -0.755429955073E+04 -0.63372E-01 -0.82346E-01 4872 0.580E-01 0.913E-01
DAV: 3 -0.755429492909E+04 0.46216E-02 -0.30463E-02 5408 0.134E-01 0.548E-01
DAV: 4 -0.755429805339E+04 -0.31243E-02 -0.56037E-02 5592 0.148E-01 0.438E-01
DAV: 5 -0.755429395841E+04 0.40950E-02 -0.10520E-02 5328 0.106E-01 0.134E-01
DAV: 6 -0.755429405069E+04 -0.92282E-04 -0.24917E-03 5352 0.459E-02 0.904E-02
DAV: 7 -0.755429394057E+04 0.11012E-03 -0.72585E-04 4968 0.241E-02 0.462E-02
DAV: 8 -0.755429392872E+04 0.11856E-04 -0.33578E-04 5384 0.119E-02 0.296E-02
DAV: 9 -0.755429391896E+04 0.97568E-05 -0.12817E-04 4424 0.653E-03 0.164E-02
DAV: 10 -0.755429391652E+04 0.24400E-05 -0.30578E-05 3280 0.417E-03
650 F= -.75542939E+04 E0= -.75543502E+04 d E =-.228924E-01
trial-energy change: -0.022892 1 .order -0.022777 -0.032287 -0.013267
step: 0.4430(harm= 0.4536) dis= 0.02395 next Energy= -7554.298312 (dE=-0.273E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755427370109E+04 0.20218E-01 -0.18335E+01 4544 0.309E+00 0.923E-01
DAV: 2 -0.755430102730E+04 -0.27326E-01 -0.35553E-01 4864 0.381E-01 0.600E-01
DAV: 3 -0.755429906345E+04 0.19639E-02 -0.10386E-02 5424 0.881E-02 0.360E-01
DAV: 4 -0.755430045268E+04 -0.13892E-02 -0.16096E-02 5568 0.974E-02 0.294E-01
DAV: 5 -0.755429860321E+04 0.18495E-02 -0.55089E-03 5360 0.698E-02 0.799E-02
DAV: 6 -0.755429868614E+04 -0.82932E-04 -0.10322E-03 5320 0.288E-02 0.592E-02
DAV: 7 -0.755429863352E+04 0.52620E-04 -0.27003E-04 4968 0.155E-02 0.300E-02
DAV: 8 -0.755429862812E+04 0.54009E-05 -0.13068E-04 5248 0.758E-03 0.191E-02
DAV: 9 -0.755429862419E+04 0.39237E-05 -0.55077E-05 3288 0.426E-03 0.110E-02
DAV: 10 -0.755429862291E+04 0.12897E-05 -0.14229E-05 2792 0.286E-03
651 F= -.75542986E+04 E0= -.75543545E+04 d E =-.275988E-01
curvature: -13.20 expect dE=-0.166E+01 dE for cont linesearch -0.177E-04
trial: gam= 1.09655 g(F)= 0.126E+00 g(S)= 0.000E+00 ort = 0.308E-02 (trialstep = 0.248E+00)
search vector abs. value= 0.861E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755425992860E+04 0.38696E-01 -0.44602E+01 4544 0.481E+00 0.145E+00
DAV: 2 -0.755432725964E+04 -0.67331E-01 -0.87267E-01 4856 0.595E-01 0.930E-01
DAV: 3 -0.755432213392E+04 0.51257E-02 -0.21329E-02 5352 0.125E-01 0.537E-01
DAV: 4 -0.755432405159E+04 -0.19177E-02 -0.17380E-02 5384 0.127E-01 0.352E-01
DAV: 5 -0.755432158673E+04 0.24649E-02 -0.60724E-03 5232 0.882E-02 0.116E-01
DAV: 6 -0.755432168146E+04 -0.94733E-04 -0.18045E-03 5232 0.363E-02 0.819E-02
DAV: 7 -0.755432160472E+04 0.76741E-04 -0.78502E-04 5248 0.213E-02 0.418E-02
DAV: 8 -0.755432158569E+04 0.19033E-04 -0.14824E-04 5216 0.989E-03 0.228E-02
DAV: 9 -0.755432158402E+04 0.16704E-05 -0.58624E-05 4464 0.606E-03 0.149E-02
DAV: 10 -0.755432158046E+04 0.35523E-05 -0.30595E-05 3080 0.404E-03
652 F= -.75543216E+04 E0= -.75543778E+04 d E =-.229576E-01
trial-energy change: -0.022958 1 .order -0.022777 -0.032046 -0.013507
step: 0.4119(harm= 0.4280) dis= 0.02479 next Energy= -7554.326117 (dE=-0.275E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755429955992E+04 0.22024E-01 -0.19658E+01 4544 0.320E+00 0.959E-01
DAV: 2 -0.755432913439E+04 -0.29574E-01 -0.38400E-01 4864 0.395E-01 0.617E-01
DAV: 3 -0.755432690483E+04 0.22296E-02 -0.94182E-03 5352 0.833E-02 0.356E-01
DAV: 4 -0.755432780079E+04 -0.89597E-03 -0.75507E-03 5384 0.845E-02 0.241E-01
DAV: 5 -0.755432665440E+04 0.11464E-02 -0.30165E-03 5224 0.590E-02 0.746E-02
DAV: 6 -0.755432670277E+04 -0.48372E-04 -0.67430E-04 5216 0.229E-02 0.501E-02
DAV: 7 -0.755432667886E+04 0.23906E-04 -0.29546E-04 5288 0.135E-02 0.285E-02
DAV: 8 -0.755432666806E+04 0.10804E-04 -0.62400E-05 5016 0.659E-03 0.149E-02
DAV: 9 -0.755432666707E+04 0.98749E-06 -0.22036E-05 3368 0.388E-03 0.890E-03
DAV: 10 -0.755432666596E+04 0.11126E-05 -0.12971E-05 2648 0.261E-03
653 F= -.75543267E+04 E0= -.75543831E+04 d E =-.280431E-01
curvature: -14.13 expect dE=-0.179E+01 dE for cont linesearch -0.483E-04
trial: gam= 0.96789 g(F)= 0.127E+00 g(S)= 0.000E+00 ort = 0.542E-02 (trialstep = 0.280E+00)
search vector abs. value= 0.821E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755427564312E+04 0.51024E-01 -0.54340E+01 4544 0.532E+00 0.160E+00
DAV: 2 -0.755435803590E+04 -0.82393E-01 -0.10675E+00 4864 0.660E-01 0.104E+00
DAV: 3 -0.755435203651E+04 0.59994E-02 -0.37867E-02 5416 0.153E-01 0.630E-01
DAV: 4 -0.755435560396E+04 -0.35675E-02 -0.66215E-02 5576 0.165E-01 0.471E-01
DAV: 5 -0.755435070257E+04 0.49014E-02 -0.26814E-02 5336 0.113E-01 0.141E-01
DAV: 6 -0.755435082662E+04 -0.12404E-03 -0.47839E-03 5224 0.492E-02 0.113E-01
DAV: 7 -0.755435067616E+04 0.15045E-03 -0.10289E-03 5152 0.265E-02 0.545E-02
DAV: 8 -0.755435066011E+04 0.16056E-04 -0.25899E-04 5376 0.139E-02 0.354E-02
DAV: 9 -0.755435064646E+04 0.13643E-04 -0.10827E-04 5200 0.872E-03 0.199E-02
DAV: 10 -0.755435064267E+04 0.37897E-05 -0.35454E-05 3576 0.485E-03
654 F= -.75543506E+04 E0= -.75544073E+04 d E =-.239767E-01
trial-energy change: -0.023977 1 .order -0.023697 -0.036995 -0.010400
step: 0.3815(harm= 0.3901) dis= 0.02243 next Energy= -7554.352529 (dE=-0.259E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755434310142E+04 0.75450E-02 -0.70517E+00 4544 0.192E+00 0.575E-01
DAV: 2 -0.755435372619E+04 -0.10625E-01 -0.13804E-01 4856 0.238E-01 0.375E-01
DAV: 3 -0.755435297335E+04 0.75283E-03 -0.41021E-03 5416 0.555E-02 0.227E-01
DAV: 4 -0.755435347299E+04 -0.49964E-03 -0.50344E-03 5576 0.597E-02 0.183E-01
DAV: 5 -0.755435275839E+04 0.71460E-03 -0.21399E-03 5344 0.414E-02 0.381E-02
DAV: 6 -0.755435279674E+04 -0.38347E-04 -0.38592E-04 5160 0.141E-02 0.281E-02
DAV: 7 -0.755435279074E+04 0.60003E-05 -0.91792E-05 5256 0.663E-03 0.169E-02
DAV: 8 -0.755435278750E+04 0.32363E-05 -0.22676E-05 3152 0.390E-03 0.109E-02
DAV: 9 -0.755435278677E+04 0.72923E-06 -0.59355E-06 2704 0.297E-03 0.701E-03
DAV: 10 -0.755435278599E+04 0.77975E-06 -0.47146E-06 2544 0.199E-03
655 F= -.75543528E+04 E0= -.75544096E+04 d E =-.261200E-01
curvature: -12.06 expect dE=-0.138E+01 dE for cont linesearch -0.187E-04
trial: gam= 0.92635 g(F)= 0.114E+00 g(S)= 0.000E+00 ort = 0.357E-02 (trialstep = 0.301E+00)
search vector abs. value= 0.716E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755430205237E+04 0.50734E-01 -0.54523E+01 4544 0.532E+00 0.160E+00
DAV: 2 -0.755438425011E+04 -0.82198E-01 -0.10667E+00 4824 0.658E-01 0.104E+00
DAV: 3 -0.755437805166E+04 0.61985E-02 -0.29967E-02 5400 0.145E-01 0.618E-01
DAV: 4 -0.755438168411E+04 -0.36324E-02 -0.41577E-02 5560 0.155E-01 0.476E-01
DAV: 5 -0.755437718068E+04 0.45034E-02 -0.89284E-03 5376 0.111E-01 0.167E-01
DAV: 6 -0.755437715877E+04 0.21903E-04 -0.49326E-03 5224 0.506E-02 0.101E-01
DAV: 7 -0.755437706370E+04 0.95072E-04 -0.10691E-03 5032 0.261E-02 0.503E-02
DAV: 8 -0.755437705063E+04 0.13069E-04 -0.26490E-04 5448 0.135E-02 0.316E-02
DAV: 9 -0.755437703968E+04 0.10955E-04 -0.83806E-05 5152 0.798E-03 0.183E-02
DAV: 10 -0.755437703604E+04 0.36332E-05 -0.24739E-05 3336 0.460E-03
656 F= -.75543770E+04 E0= -.75544334E+04 d E =-.242501E-01
trial-energy change: -0.024250 1 .order -0.024036 -0.035292 -0.012779
step: 0.4577(harm= 0.4713) dis= 0.02490 next Energy= -7554.380403 (dE=-0.276E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755436042609E+04 0.16614E-01 -0.14870E+01 4544 0.278E+00 0.833E-01
DAV: 2 -0.755438272107E+04 -0.22295E-01 -0.29002E-01 4848 0.343E-01 0.541E-01
DAV: 3 -0.755438106796E+04 0.16531E-02 -0.83006E-03 5392 0.760E-02 0.322E-01
DAV: 4 -0.755438213381E+04 -0.10659E-02 -0.10216E-02 5616 0.811E-02 0.264E-01
DAV: 5 -0.755438076122E+04 0.13726E-02 -0.30771E-03 5384 0.581E-02 0.724E-02
DAV: 6 -0.755438083730E+04 -0.76083E-04 -0.11232E-03 5232 0.246E-02 0.539E-02
DAV: 7 -0.755438080018E+04 0.37122E-04 -0.31710E-04 5080 0.132E-02 0.255E-02
DAV: 8 -0.755438079627E+04 0.39162E-05 -0.64997E-05 5232 0.663E-03 0.156E-02
DAV: 9 -0.755438079422E+04 0.20409E-05 -0.20064E-05 3112 0.411E-03 0.983E-03
DAV: 10 -0.755438079288E+04 0.13480E-05 -0.74241E-06 2648 0.264E-03
657 F= -.75543808E+04 E0= -.75544369E+04 d E =-.280069E-01
curvature: -14.29 expect dE=-0.186E+01 dE for cont linesearch -0.270E-04
trial: gam= 1.12607 g(F)= 0.130E+00 g(S)= 0.000E+00 ort = 0.368E-02 (trialstep = 0.258E+00)
search vector abs. value= 0.922E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755433244716E+04 0.48347E-01 -0.51998E+01 4544 0.520E+00 0.156E+00
DAV: 2 -0.755441115370E+04 -0.78707E-01 -0.10194E+00 4848 0.643E-01 0.101E+00
DAV: 3 -0.755440570435E+04 0.54493E-02 -0.39945E-02 5416 0.149E-01 0.617E-01
DAV: 4 -0.755441000963E+04 -0.43053E-02 -0.52873E-02 5632 0.169E-01 0.571E-01
DAV: 5 -0.755440399679E+04 0.60128E-02 -0.77555E-03 5296 0.126E-01 0.136E-01
DAV: 6 -0.755440438051E+04 -0.38372E-03 -0.52954E-03 5184 0.491E-02 0.980E-02
DAV: 7 -0.755440425864E+04 0.12187E-03 -0.12296E-03 5024 0.237E-02 0.484E-02
DAV: 8 -0.755440423543E+04 0.23204E-04 -0.21540E-04 5376 0.109E-02 0.256E-02
DAV: 9 -0.755440423572E+04 -0.28862E-06 -0.54393E-05 4536 0.660E-03 0.178E-02
DAV: 10 -0.755440423037E+04 0.53470E-05 -0.25863E-05 3240 0.476E-03
658 F= -.75544042E+04 E0= -.75544604E+04 d E =-.234375E-01
trial-energy change: -0.023437 1 .order -0.023206 -0.034714 -0.011699
step: 0.3784(harm= 0.3890) dis= 0.02303 next Energy= -7554.406986 (dE=-0.262E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755439169136E+04 0.12544E-01 -0.11343E+01 4544 0.243E+00 0.729E-01
DAV: 2 -0.755440877106E+04 -0.17080E-01 -0.22173E-01 4816 0.300E-01 0.472E-01
DAV: 3 -0.755440761405E+04 0.11570E-02 -0.59663E-03 5400 0.700E-02 0.288E-01
DAV: 4 -0.755440857935E+04 -0.96530E-03 -0.46484E-03 5688 0.797E-02 0.269E-01
DAV: 5 -0.755440721515E+04 0.13642E-02 -0.18546E-03 5344 0.585E-02 0.564E-02
DAV: 6 -0.755440732551E+04 -0.11036E-03 -0.93313E-04 5176 0.214E-02 0.430E-02
DAV: 7 -0.755440730075E+04 0.24763E-04 -0.22319E-04 5080 0.105E-02 0.223E-02
DAV: 8 -0.755440729524E+04 0.55070E-05 -0.42841E-05 4912 0.484E-03 0.115E-02
DAV: 9 -0.755440729422E+04 0.10236E-05 -0.79160E-06 2744 0.246E-03 0.435E-03
DAV: 10 -0.755440729429E+04 -0.70315E-07 -0.35078E-06 2560 0.157E-03
659 F= -.75544073E+04 E0= -.75544635E+04 d E =-.265014E-01
curvature: -13.24 expect dE=-0.153E+01 dE for cont linesearch -0.259E-04
trial: gam= 0.89908 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.425E-02 (trialstep = 0.282E+00)
search vector abs. value= 0.758E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755436150175E+04 0.45792E-01 -0.50651E+01 4544 0.513E+00 0.154E+00
DAV: 2 -0.755443731041E+04 -0.75809E-01 -0.98527E-01 4848 0.633E-01 0.998E-01
DAV: 3 -0.755443159093E+04 0.57195E-02 -0.24388E-02 5400 0.142E-01 0.592E-01
DAV: 4 -0.755443541703E+04 -0.38261E-02 -0.23369E-02 5576 0.158E-01 0.488E-01
DAV: 5 -0.755443051987E+04 0.48972E-02 -0.77007E-03 5288 0.113E-01 0.135E-01
DAV: 6 -0.755443080565E+04 -0.28578E-03 -0.37316E-03 5280 0.471E-02 0.107E-01
DAV: 7 -0.755443064256E+04 0.16309E-03 -0.10748E-03 5040 0.257E-02 0.485E-02
DAV: 8 -0.755443062482E+04 0.17742E-04 -0.22525E-04 5336 0.111E-02 0.261E-02
DAV: 9 -0.755443062207E+04 0.27422E-05 -0.75582E-05 4688 0.653E-03 0.165E-02
DAV: 10 -0.755443061861E+04 0.34630E-05 -0.44291E-05 3168 0.456E-03
660 F= -.75544306E+04 E0= -.75544872E+04 d E =-.233243E-01
trial-energy change: -0.023324 1 .order -0.023178 -0.033738 -0.012618
step: 0.4403(harm= 0.4505) dis= 0.02395 next Energy= -7554.434185 (dE=-0.269E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755441287811E+04 0.17744E-01 -0.15951E+01 4544 0.288E+00 0.864E-01
DAV: 2 -0.755443663506E+04 -0.23757E-01 -0.30944E-01 4840 0.355E-01 0.560E-01
DAV: 3 -0.755443486992E+04 0.17651E-02 -0.77278E-03 5376 0.796E-02 0.332E-01
DAV: 4 -0.755443613680E+04 -0.12669E-02 -0.68658E-03 5592 0.893E-02 0.285E-01
DAV: 5 -0.755443448941E+04 0.16474E-02 -0.28164E-03 5344 0.640E-02 0.666E-02
DAV: 6 -0.755443462003E+04 -0.13062E-03 -0.91079E-04 5240 0.243E-02 0.561E-02
DAV: 7 -0.755443457552E+04 0.44513E-04 -0.27836E-04 5152 0.134E-02 0.273E-02
DAV: 8 -0.755443456764E+04 0.78758E-05 -0.58766E-05 5088 0.596E-03 0.143E-02
DAV: 9 -0.755443456624E+04 0.13982E-05 -0.16234E-05 3144 0.336E-03 0.693E-03
DAV: 10 -0.755443456601E+04 0.23327E-06 -0.10170E-05 2640 0.229E-03
661 F= -.75544346E+04 E0= -.75544914E+04 d E =-.272717E-01
curvature: -14.21 expect dE=-0.175E+01 dE for cont linesearch -0.245E-04
trial: gam= 1.05248 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.361E-02 (trialstep = 0.279E+00)
search vector abs. value= 0.852E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755438199439E+04 0.52572E-01 -0.55527E+01 4544 0.537E+00 0.161E+00
DAV: 2 -0.755446530117E+04 -0.83307E-01 -0.10824E+00 4872 0.663E-01 0.105E+00
DAV: 3 -0.755445898267E+04 0.63185E-02 -0.33335E-02 5408 0.150E-01 0.630E-01
DAV: 4 -0.755446271840E+04 -0.37357E-02 -0.54036E-02 5592 0.163E-01 0.457E-01
DAV: 5 -0.755445775073E+04 0.49677E-02 -0.11727E-02 5328 0.110E-01 0.136E-01
DAV: 6 -0.755445790380E+04 -0.15307E-03 -0.58376E-03 5288 0.474E-02 0.101E-01
DAV: 7 -0.755445778710E+04 0.11670E-03 -0.12904E-03 5040 0.246E-02 0.505E-02
DAV: 8 -0.755445776741E+04 0.19692E-04 -0.21360E-04 5296 0.110E-02 0.268E-02
DAV: 9 -0.755445776791E+04 -0.49730E-06 -0.38576E-05 4368 0.705E-03 0.205E-02
DAV: 10 -0.755445776179E+04 0.61148E-05 -0.16570E-05 3280 0.539E-03
662 F= -.75544578E+04 E0= -.75545145E+04 d E =-.231958E-01
trial-energy change: -0.023196 1 .order -0.022885 -0.035377 -0.010392
step: 0.3840(harm= 0.3948) dis= 0.02170 next Energy= -7554.459738 (dE=-0.252E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755444936382E+04 0.84041E-02 -0.79001E+00 4544 0.203E+00 0.607E-01
DAV: 2 -0.755446115441E+04 -0.11791E-01 -0.15360E-01 4864 0.250E-01 0.396E-01
DAV: 3 -0.755446028294E+04 0.87146E-03 -0.44462E-03 5392 0.570E-02 0.238E-01
DAV: 4 -0.755446087685E+04 -0.59390E-03 -0.59751E-03 5576 0.616E-02 0.194E-01
DAV: 5 -0.755446007288E+04 0.80396E-03 -0.23592E-03 5360 0.430E-02 0.422E-02
DAV: 6 -0.755446012285E+04 -0.49962E-04 -0.44905E-04 5240 0.156E-02 0.329E-02
DAV: 7 -0.755446011154E+04 0.11301E-04 -0.11117E-04 5088 0.830E-03 0.189E-02
DAV: 8 -0.755446010794E+04 0.36075E-05 -0.20931E-05 3440 0.433E-03 0.110E-02
DAV: 9 -0.755446010768E+04 0.25393E-06 -0.11384E-05 2728 0.313E-03 0.797E-03
DAV: 10 -0.755446010658E+04 0.11039E-05 -0.67698E-06 2552 0.206E-03
663 F= -.75544601E+04 E0= -.75545168E+04 d E =-.255406E-01
curvature: -13.15 expect dE=-0.152E+01 dE for cont linesearch -0.366E-04
trial: gam= 0.92388 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.487E-02 (trialstep = 0.300E+00)
search vector abs. value= 0.740E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755440643301E+04 0.53675E-01 -0.56161E+01 4544 0.540E+00 0.163E+00
DAV: 2 -0.755449135132E+04 -0.84918E-01 -0.11037E+00 4896 0.669E-01 0.105E+00
DAV: 3 -0.755448526869E+04 0.60826E-02 -0.35828E-02 5400 0.154E-01 0.648E-01
DAV: 4 -0.755448923031E+04 -0.39616E-02 -0.61723E-02 5808 0.167E-01 0.522E-01
DAV: 5 -0.755448408089E+04 0.51494E-02 -0.10522E-02 5368 0.117E-01 0.203E-01
DAV: 6 -0.755448376812E+04 0.31276E-03 -0.61105E-03 5256 0.562E-02 0.100E-01
DAV: 7 -0.755448371312E+04 0.55002E-04 -0.10899E-03 5112 0.285E-02 0.574E-02
DAV: 8 -0.755448369851E+04 0.14614E-04 -0.37139E-04 5408 0.153E-02 0.361E-02
DAV: 9 -0.755448367997E+04 0.18538E-04 -0.94564E-05 5144 0.851E-03 0.183E-02
DAV: 10 -0.755448367806E+04 0.19110E-05 -0.30792E-05 3904 0.481E-03
664 F= -.75544837E+04 E0= -.75545399E+04 d E =-.235715E-01
trial-energy change: -0.023571 1 .order -0.023426 -0.036032 -0.010819
step: 0.4225(harm= 0.4285) dis= 0.02132 next Energy= -7554.485901 (dE=-0.258E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755447317458E+04 0.10505E-01 -0.94017E+00 4544 0.221E+00 0.665E-01
DAV: 2 -0.755448729595E+04 -0.14121E-01 -0.18412E-01 4888 0.274E-01 0.431E-01
DAV: 3 -0.755448632362E+04 0.97233E-03 -0.62172E-03 5400 0.634E-02 0.266E-01
DAV: 4 -0.755448704035E+04 -0.71673E-03 -0.86235E-03 5768 0.688E-02 0.235E-01
DAV: 5 -0.755448601073E+04 0.10296E-02 -0.23680E-03 5416 0.488E-02 0.590E-02
DAV: 6 -0.755448607244E+04 -0.61713E-04 -0.90679E-04 5232 0.210E-02 0.443E-02
DAV: 7 -0.755448604690E+04 0.25534E-04 -0.16877E-04 5016 0.107E-02 0.217E-02
DAV: 8 -0.755448604414E+04 0.27639E-05 -0.45830E-05 4808 0.564E-03 0.134E-02
DAV: 9 -0.755448604205E+04 0.20863E-05 -0.14202E-05 2864 0.340E-03 0.773E-03
DAV: 10 -0.755448604130E+04 0.75650E-06 -0.51020E-06 2584 0.212E-03
665 F= -.75544860E+04 E0= -.75545421E+04 d E =-.259347E-01
curvature: -13.17 expect dE=-0.154E+01 dE for cont linesearch -0.355E-05
trial: gam= 1.05520 g(F)= 0.117E+00 g(S)= 0.000E+00 ort = 0.141E-02 (trialstep = 0.287E+00)
search vector abs. value= 0.836E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755443043944E+04 0.55603E-01 -0.57920E+01 4544 0.549E+00 0.165E+00
DAV: 2 -0.755451743675E+04 -0.86997E-01 -0.11299E+00 4856 0.679E-01 0.107E+00
DAV: 3 -0.755451143866E+04 0.59981E-02 -0.40617E-02 5392 0.161E-01 0.670E-01
DAV: 4 -0.755451582457E+04 -0.43859E-02 -0.59788E-02 5744 0.179E-01 0.588E-01
DAV: 5 -0.755450972978E+04 0.60948E-02 -0.11012E-02 5264 0.128E-01 0.196E-01
DAV: 6 -0.755450963521E+04 0.94570E-04 -0.75451E-03 5192 0.575E-02 0.104E-01
DAV: 7 -0.755450956711E+04 0.68101E-04 -0.11976E-03 5056 0.283E-02 0.574E-02
DAV: 8 -0.755450954794E+04 0.19169E-04 -0.33363E-04 5488 0.151E-02 0.362E-02
DAV: 9 -0.755450953116E+04 0.16785E-04 -0.10300E-04 5144 0.878E-03 0.198E-02
DAV: 10 -0.755450952758E+04 0.35834E-05 -0.33813E-05 3800 0.493E-03
666 F= -.75545095E+04 E0= -.75545657E+04 d E =-.234863E-01
trial-energy change: -0.023486 1 .order -0.023314 -0.034012 -0.012616
step: 0.4447(harm= 0.4565) dis= 0.02275 next Energy= -7554.513016 (dE=-0.270E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755448959872E+04 0.19932E-01 -0.17431E+01 4544 0.301E+00 0.906E-01
DAV: 2 -0.755451562008E+04 -0.26021E-01 -0.33888E-01 4832 0.372E-01 0.589E-01
DAV: 3 -0.755451388671E+04 0.17334E-02 -0.10356E-02 5392 0.888E-02 0.369E-01
DAV: 4 -0.755451526732E+04 -0.13806E-02 -0.12324E-02 5776 0.985E-02 0.337E-01
DAV: 5 -0.755451322419E+04 0.20431E-02 -0.33682E-03 5280 0.706E-02 0.831E-02
DAV: 6 -0.755451335777E+04 -0.13358E-03 -0.20519E-03 5240 0.296E-02 0.632E-02
DAV: 7 -0.755451330860E+04 0.49170E-04 -0.40680E-04 5064 0.149E-02 0.307E-02
DAV: 8 -0.755451330252E+04 0.60813E-05 -0.87848E-05 5344 0.769E-03 0.189E-02
DAV: 9 -0.755451329878E+04 0.37421E-05 -0.27871E-05 3376 0.475E-03 0.112E-02
DAV: 10 -0.755451329726E+04 0.15214E-05 -0.10607E-05 2776 0.291E-03
667 F= -.75545133E+04 E0= -.75545696E+04 d E =-.272560E-01
curvature: -16.03 expect dE=-0.209E+01 dE for cont linesearch -0.125E-04
trial: gam= 1.07194 g(F)= 0.131E+00 g(S)= 0.000E+00 ort = 0.255E-02 (trialstep = 0.273E+00)
search vector abs. value= 0.974E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755445332006E+04 0.59979E-01 -0.60996E+01 4544 0.563E+00 0.170E+00
DAV: 2 -0.755454490790E+04 -0.91588E-01 -0.11914E+00 4848 0.697E-01 0.110E+00
DAV: 3 -0.755453779245E+04 0.71154E-02 -0.30757E-02 5416 0.153E-01 0.650E-01
DAV: 4 -0.755454164707E+04 -0.38546E-02 -0.36446E-02 5528 0.165E-01 0.471E-01
DAV: 5 -0.755453668880E+04 0.49583E-02 -0.10324E-02 5336 0.115E-01 0.140E-01
DAV: 6 -0.755453693827E+04 -0.24947E-03 -0.43239E-03 5296 0.489E-02 0.113E-01
DAV: 7 -0.755453676641E+04 0.17185E-03 -0.12894E-03 5080 0.282E-02 0.527E-02
DAV: 8 -0.755453675073E+04 0.15682E-04 -0.26058E-04 5336 0.127E-02 0.314E-02
DAV: 9 -0.755453674571E+04 0.50242E-05 -0.12705E-04 5240 0.829E-03 0.215E-02
DAV: 10 -0.755453673900E+04 0.67069E-05 -0.50642E-05 3672 0.520E-03
668 F= -.75545367E+04 E0= -.75545936E+04 d E =-.234417E-01
trial-energy change: -0.023442 1 .order -0.023133 -0.036473 -0.009792
step: 0.3653(harm= 0.3738) dis= 0.02007 next Energy= -7554.538395 (dE=-0.251E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755452930363E+04 0.74421E-02 -0.68822E+00 4544 0.189E+00 0.569E-01
DAV: 2 -0.755453957250E+04 -0.10269E-01 -0.13401E-01 4840 0.234E-01 0.370E-01
DAV: 3 -0.755453878792E+04 0.78458E-03 -0.34684E-03 5392 0.518E-02 0.217E-01
DAV: 4 -0.755453927769E+04 -0.48977E-03 -0.36883E-03 5576 0.553E-02 0.175E-01
DAV: 5 -0.755453865051E+04 0.62718E-03 -0.16928E-03 5352 0.395E-02 0.420E-02
DAV: 6 -0.755453869038E+04 -0.39873E-04 -0.28832E-04 5232 0.141E-02 0.309E-02
DAV: 7 -0.755453868077E+04 0.96172E-05 -0.86613E-05 5128 0.805E-03 0.181E-02
DAV: 8 -0.755453867635E+04 0.44151E-05 -0.19599E-05 3344 0.402E-03 0.929E-03
DAV: 9 -0.755453867601E+04 0.33513E-06 -0.92591E-06 2664 0.239E-03 0.460E-03
DAV: 10 -0.755453867586E+04 0.15559E-06 -0.49281E-06 2528 0.148E-03
669 F= -.75545387E+04 E0= -.75545957E+04 d E =-.253786E-01
curvature: -13.55 expect dE=-0.152E+01 dE for cont linesearch -0.283E-04
trial: gam= 0.85998 g(F)= 0.112E+00 g(S)= 0.000E+00 ort = 0.451E-02 (trialstep = 0.292E+00)
search vector abs. value= 0.732E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755448999204E+04 0.48684E-01 -0.52482E+01 4544 0.522E+00 0.158E+00
DAV: 2 -0.755456878914E+04 -0.78797E-01 -0.10261E+00 4872 0.646E-01 0.101E+00
DAV: 3 -0.755456265837E+04 0.61308E-02 -0.26485E-02 5416 0.138E-01 0.584E-01
DAV: 4 -0.755456479567E+04 -0.21373E-02 -0.35825E-02 5352 0.137E-01 0.359E-01
DAV: 5 -0.755456203364E+04 0.27620E-02 -0.21662E-02 5248 0.929E-02 0.120E-01
DAV: 6 -0.755456205873E+04 -0.25092E-04 -0.21428E-03 5232 0.375E-02 0.832E-02
DAV: 7 -0.755456200084E+04 0.57886E-04 -0.83419E-04 5248 0.214E-02 0.484E-02
DAV: 8 -0.755456197329E+04 0.27552E-04 -0.14219E-04 5192 0.113E-02 0.271E-02
DAV: 9 -0.755456197044E+04 0.28453E-05 -0.71202E-05 4928 0.758E-03 0.187E-02
DAV: 10 -0.755456196478E+04 0.56652E-05 -0.39273E-05 3304 0.486E-03
670 F= -.75545620E+04 E0= -.75546186E+04 d E =-.232889E-01
trial-energy change: -0.023289 1 .order -0.023054 -0.033870 -0.012239
step: 0.4421(harm= 0.4569) dis= 0.02131 next Energy= -7554.565148 (dE=-0.265E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755454660953E+04 0.15361E-01 -0.13922E+01 4544 0.269E+00 0.812E-01
DAV: 2 -0.755456741811E+04 -0.20809E-01 -0.27166E-01 4864 0.332E-01 0.521E-01
DAV: 3 -0.755456581205E+04 0.16061E-02 -0.69516E-03 5392 0.712E-02 0.300E-01
DAV: 4 -0.755456640492E+04 -0.59287E-03 -0.68565E-03 5392 0.702E-02 0.190E-01
DAV: 5 -0.755456564881E+04 0.75611E-03 -0.34437E-03 5344 0.479E-02 0.599E-02
DAV: 6 -0.755456565308E+04 -0.42694E-05 -0.44163E-04 5064 0.174E-02 0.333E-02
DAV: 7 -0.755456564809E+04 0.49896E-05 -0.15789E-04 5336 0.896E-03 0.211E-02
DAV: 8 -0.755456564359E+04 0.44989E-05 -0.46224E-05 3600 0.515E-03 0.140E-02
DAV: 9 -0.755456564149E+04 0.21002E-05 -0.74590E-06 2920 0.364E-03 0.763E-03
DAV: 10 -0.755456564088E+04 0.60696E-06 -0.79005E-06 2600 0.247E-03
671 F= -.75545656E+04 E0= -.75546220E+04 d E =-.269650E-01
curvature: -14.30 expect dE=-0.167E+01 dE for cont linesearch -0.506E-04
trial: gam= 1.03676 g(F)= 0.117E+00 g(S)= 0.000E+00 ort = 0.509E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.800E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755450943923E+04 0.56202E-01 -0.58389E+01 4544 0.551E+00 0.167E+00
DAV: 2 -0.755459740073E+04 -0.87962E-01 -0.11475E+00 4856 0.684E-01 0.108E+00
DAV: 3 -0.755459092054E+04 0.64802E-02 -0.35229E-02 5440 0.156E-01 0.655E-01
DAV: 4 -0.755459524583E+04 -0.43253E-02 -0.60034E-02 5752 0.170E-01 0.530E-01
DAV: 5 -0.755458975240E+04 0.54934E-02 -0.11372E-02 5392 0.119E-01 0.197E-01
DAV: 6 -0.755458954782E+04 0.20458E-03 -0.66467E-03 5256 0.570E-02 0.105E-01
DAV: 7 -0.755458947041E+04 0.77415E-04 -0.11039E-03 5056 0.289E-02 0.571E-02
DAV: 8 -0.755458945491E+04 0.15499E-04 -0.36594E-04 5392 0.151E-02 0.355E-02
DAV: 9 -0.755458943827E+04 0.16639E-04 -0.10127E-04 5176 0.858E-03 0.192E-02
DAV: 10 -0.755458943520E+04 0.30758E-05 -0.31152E-05 3792 0.501E-03
672 F= -.75545894E+04 E0= -.75546456E+04 d E =-.237943E-01
trial-energy change: -0.023794 1 .order -0.023587 -0.035987 -0.011187
step: 0.4188(harm= 0.4276) dis= 0.02120 next Energy= -7554.591806 (dE=-0.262E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755457788677E+04 0.11552E-01 -0.10358E+01 4544 0.232E+00 0.702E-01
DAV: 2 -0.755459337447E+04 -0.15488E-01 -0.20271E-01 4848 0.288E-01 0.454E-01
DAV: 3 -0.755459226131E+04 0.11132E-02 -0.64021E-03 5424 0.659E-02 0.276E-01
DAV: 4 -0.755459310903E+04 -0.84772E-03 -0.91005E-03 5760 0.716E-02 0.246E-01
DAV: 5 -0.755459195206E+04 0.11570E-02 -0.27818E-03 5432 0.513E-02 0.607E-02
DAV: 6 -0.755459202834E+04 -0.76281E-04 -0.94305E-04 5224 0.219E-02 0.477E-02
DAV: 7 -0.755459199767E+04 0.30673E-04 -0.21160E-04 5064 0.115E-02 0.227E-02
DAV: 8 -0.755459199443E+04 0.32325E-05 -0.50059E-05 5008 0.579E-03 0.137E-02
DAV: 9 -0.755459199255E+04 0.18838E-05 -0.16194E-05 2920 0.358E-03 0.849E-03
DAV: 10 -0.755459199144E+04 0.11068E-05 -0.62853E-06 2616 0.241E-03
673 F= -.75545920E+04 E0= -.75546480E+04 d E =-.263506E-01
curvature: -13.95 expect dE=-0.174E+01 dE for cont linesearch -0.556E-05
trial: gam= 1.10954 g(F)= 0.125E+00 g(S)= 0.000E+00 ort = 0.179E-02 (trialstep = 0.256E+00)
search vector abs. value= 0.998E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755454076700E+04 0.51226E-01 -0.54726E+01 4544 0.533E+00 0.161E+00
DAV: 2 -0.755462240433E+04 -0.81637E-01 -0.10682E+00 4872 0.661E-01 0.105E+00
DAV: 3 -0.755461668572E+04 0.57186E-02 -0.39758E-02 5416 0.158E-01 0.660E-01
DAV: 4 -0.755462072916E+04 -0.40434E-02 -0.65433E-02 5720 0.173E-01 0.565E-01
DAV: 5 -0.755461513642E+04 0.55927E-02 -0.12711E-02 5264 0.122E-01 0.204E-01
DAV: 6 -0.755461489031E+04 0.24611E-03 -0.81287E-03 5184 0.579E-02 0.101E-01
DAV: 7 -0.755461483713E+04 0.53181E-04 -0.11452E-03 5104 0.286E-02 0.571E-02
DAV: 8 -0.755461482196E+04 0.15169E-04 -0.34939E-04 5464 0.152E-02 0.363E-02
DAV: 9 -0.755461480390E+04 0.18065E-04 -0.97050E-05 5152 0.873E-03 0.189E-02
DAV: 10 -0.755461480155E+04 0.23462E-05 -0.31581E-05 3816 0.474E-03
674 F= -.75546148E+04 E0= -.75546712E+04 d E =-.228101E-01
trial-energy change: -0.022810 1 .order -0.022680 -0.032484 -0.012876
step: 0.4143(harm= 0.4244) dis= 0.02334 next Energy= -7554.618805 (dE=-0.268E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755459099383E+04 0.23810E-01 -0.20838E+01 4544 0.329E+00 0.994E-01
DAV: 2 -0.755462195507E+04 -0.30961E-01 -0.40579E-01 4864 0.407E-01 0.648E-01
DAV: 3 -0.755461983950E+04 0.21156E-02 -0.13437E-02 5456 0.981E-02 0.409E-01
DAV: 4 -0.755462144621E+04 -0.16067E-02 -0.19524E-02 5744 0.107E-01 0.367E-01
DAV: 5 -0.755461905640E+04 0.23898E-02 -0.45136E-03 5336 0.758E-02 0.100E-01
DAV: 6 -0.755461915954E+04 -0.10315E-03 -0.26124E-03 5224 0.339E-02 0.683E-02
DAV: 7 -0.755461910712E+04 0.52422E-04 -0.44859E-04 5032 0.170E-02 0.340E-02
DAV: 8 -0.755461910125E+04 0.58690E-05 -0.11650E-04 5432 0.888E-03 0.215E-02
DAV: 9 -0.755461909546E+04 0.57904E-05 -0.34042E-05 3544 0.534E-03 0.119E-02
DAV: 10 -0.755461909415E+04 0.13124E-05 -0.11962E-05 2928 0.304E-03
675 F= -.75546191E+04 E0= -.75546758E+04 d E =-.271027E-01
curvature: -16.64 expect dE=-0.210E+01 dE for cont linesearch -0.162E-04
trial: gam= 0.96745 g(F)= 0.126E+00 g(S)= 0.000E+00 ort = 0.312E-02 (trialstep = 0.288E+00)
search vector abs. value= 0.947E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755455472499E+04 0.64370E-01 -0.65823E+01 4544 0.585E+00 0.177E+00
DAV: 2 -0.755465300039E+04 -0.98275E-01 -0.12834E+00 4872 0.723E-01 0.114E+00
DAV: 3 -0.755464521379E+04 0.77866E-02 -0.33127E-02 5416 0.155E-01 0.660E-01
DAV: 4 -0.755464832116E+04 -0.31074E-02 -0.43528E-02 5432 0.157E-01 0.428E-01
DAV: 5 -0.755464431734E+04 0.40038E-02 -0.12313E-02 5312 0.104E-01 0.143E-01
DAV: 6 -0.755464445045E+04 -0.13310E-03 -0.36924E-03 5272 0.474E-02 0.107E-01
DAV: 7 -0.755464430379E+04 0.14666E-03 -0.11903E-03 5112 0.279E-02 0.510E-02
DAV: 8 -0.755464428975E+04 0.14032E-04 -0.24639E-04 5312 0.131E-02 0.318E-02
DAV: 9 -0.755464428150E+04 0.82561E-05 -0.95925E-05 5160 0.825E-03 0.204E-02
DAV: 10 -0.755464427507E+04 0.64234E-05 -0.39090E-05 3752 0.536E-03
676 F= -.75546443E+04 E0= -.75547008E+04 d E =-.251809E-01
trial-energy change: -0.025181 1 .order -0.024906 -0.037160 -0.012652
step: 0.4230(harm= 0.4364) dis= 0.02285 next Energy= -7554.647276 (dE=-0.282E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755462801324E+04 0.16268E-01 -0.14532E+01 4544 0.275E+00 0.830E-01
DAV: 2 -0.755464959098E+04 -0.21578E-01 -0.28257E-01 4856 0.340E-01 0.534E-01
DAV: 3 -0.755464789738E+04 0.16936E-02 -0.73560E-03 5400 0.728E-02 0.309E-01
DAV: 4 -0.755464864241E+04 -0.74503E-03 -0.87585E-03 5440 0.734E-02 0.218E-01
DAV: 5 -0.755464768578E+04 0.95663E-03 -0.36498E-03 5312 0.502E-02 0.639E-02
DAV: 6 -0.755464772725E+04 -0.41467E-04 -0.54367E-04 5120 0.203E-02 0.440E-02
DAV: 7 -0.755464770796E+04 0.19292E-04 -0.22653E-04 5264 0.120E-02 0.245E-02
DAV: 8 -0.755464770106E+04 0.68983E-05 -0.45402E-05 4696 0.589E-03 0.137E-02
DAV: 9 -0.755464770025E+04 0.81115E-06 -0.17823E-05 3136 0.378E-03 0.915E-03
DAV: 10 -0.755464769866E+04 0.15892E-05 -0.10444E-05 2680 0.269E-03
677 F= -.75546477E+04 E0= -.75547041E+04 d E =-.286045E-01
curvature: -15.88 expect dE=-0.202E+01 dE for cont linesearch -0.346E-04
trial: gam= 1.00727 g(F)= 0.127E+00 g(S)= 0.000E+00 ort = 0.454E-02 (trialstep = 0.306E+00)
search vector abs. value= 0.975E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755456913351E+04 0.78567E-01 -0.76428E+01 4544 0.630E+00 0.191E+00
DAV: 2 -0.755468333319E+04 -0.11420E+00 -0.14889E+00 4856 0.779E-01 0.123E+00
DAV: 3 -0.755467402061E+04 0.93126E-02 -0.36810E-02 5392 0.165E-01 0.701E-01
DAV: 4 -0.755467514864E+04 -0.11280E-02 -0.37080E-02 5200 0.147E-01 0.323E-01
DAV: 5 -0.755467344345E+04 0.17052E-02 -0.23305E-02 5136 0.943E-02 0.156E-01
DAV: 6 -0.755467317542E+04 0.26803E-03 -0.25089E-03 4992 0.418E-02 0.717E-02
DAV: 7 -0.755467317235E+04 0.30650E-05 -0.78530E-04 5392 0.205E-02 0.477E-02
DAV: 8 -0.755467315124E+04 0.21119E-04 -0.21638E-04 5336 0.116E-02 0.319E-02
DAV: 9 -0.755467313980E+04 0.11434E-04 -0.37013E-05 4416 0.798E-03 0.162E-02
DAV: 10 -0.755467313730E+04 0.24965E-05 -0.36971E-05 3504 0.530E-03
678 F= -.75546731E+04 E0= -.75547293E+04 d E =-.254386E-01
trial-energy change: -0.025439 1 .order -0.025138 -0.040364 -0.009913
step: 0.3985(harm= 0.4056) dis= 0.02164 next Energy= -7554.674644 (dE=-0.269E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755466540198E+04 0.77378E-02 -0.69847E+00 4544 0.190E+00 0.576E-01
DAV: 2 -0.755467573707E+04 -0.10335E-01 -0.13548E-01 4840 0.235E-01 0.370E-01
DAV: 3 -0.755467490119E+04 0.83587E-03 -0.33590E-03 5368 0.500E-02 0.210E-01
DAV: 4 -0.755467501593E+04 -0.11473E-03 -0.26903E-03 5248 0.443E-02 0.996E-02
DAV: 5 -0.755467485974E+04 0.15619E-03 -0.14237E-03 5128 0.285E-02 0.486E-02
DAV: 6 -0.755467483359E+04 0.26148E-04 -0.21350E-04 4896 0.122E-02 0.208E-02
DAV: 7 -0.755467483241E+04 0.11786E-05 -0.55434E-05 5248 0.569E-03 0.119E-02
DAV: 8 -0.755467483215E+04 0.26749E-06 -0.53082E-06 2816 0.338E-03 0.102E-02
DAV: 9 -0.755467483024E+04 0.19081E-05 -0.31711E-06 2616 0.250E-03 0.346E-03
DAV: 10 -0.755467483027E+04 -0.35245E-07 -0.27266E-06 2536 0.144E-03
679 F= -.75546748E+04 E0= -.75547309E+04 d E =-.271316E-01
curvature: -14.91 expect dE=-0.190E+01 dE for cont linesearch -0.166E-04
trial: gam= 1.02302 g(F)= 0.127E+00 g(S)= 0.000E+00 ort = 0.330E-02 (trialstep = 0.306E+00)
search vector abs. value= 0.103E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755459386602E+04 0.80964E-01 -0.80370E+01 4544 0.646E+00 0.196E+00
DAV: 2 -0.755471257393E+04 -0.11871E+00 -0.15551E+00 4864 0.797E-01 0.126E+00
DAV: 3 -0.755470336164E+04 0.92123E-02 -0.43099E-02 5392 0.177E-01 0.750E-01
DAV: 4 -0.755470902788E+04 -0.56662E-02 -0.65843E-02 5592 0.191E-01 0.590E-01
DAV: 5 -0.755470214998E+04 0.68779E-02 -0.21681E-02 5336 0.135E-01 0.217E-01
DAV: 6 -0.755470196608E+04 0.18390E-03 -0.11208E-02 5224 0.636E-02 0.123E-01
DAV: 7 -0.755470184102E+04 0.12506E-03 -0.16652E-03 5048 0.329E-02 0.622E-02
DAV: 8 -0.755470182317E+04 0.17845E-04 -0.41468E-04 5448 0.165E-02 0.388E-02
DAV: 9 -0.755470180621E+04 0.16960E-04 -0.12921E-04 5200 0.986E-03 0.227E-02
DAV: 10 -0.755470180093E+04 0.52853E-05 -0.42912E-05 4160 0.568E-03
680 F= -.75547018E+04 E0= -.75547579E+04 d E =-.269707E-01
trial-energy change: -0.026971 1 .order -0.026842 -0.039989 -0.013695
step: 0.4587(harm= 0.4654) dis= 0.02504 next Energy= -7554.705233 (dE=-0.304E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755467876484E+04 0.23041E-01 -0.20003E+01 4544 0.322E+00 0.973E-01
DAV: 2 -0.755470813741E+04 -0.29373E-01 -0.38575E-01 4864 0.397E-01 0.630E-01
DAV: 3 -0.755470588969E+04 0.22477E-02 -0.10772E-02 5376 0.887E-02 0.373E-01
DAV: 4 -0.755470744902E+04 -0.15593E-02 -0.14559E-02 5560 0.957E-02 0.319E-01
DAV: 5 -0.755470545980E+04 0.19892E-02 -0.44767E-03 5376 0.684E-02 0.854E-02
DAV: 6 -0.755470557397E+04 -0.11417E-03 -0.16624E-03 5184 0.293E-02 0.653E-02
DAV: 7 -0.755470551835E+04 0.55624E-04 -0.48070E-04 5104 0.159E-02 0.301E-02
DAV: 8 -0.755470551284E+04 0.55018E-05 -0.89601E-05 5320 0.776E-03 0.184E-02
DAV: 9 -0.755470550966E+04 0.31809E-05 -0.29057E-05 3496 0.497E-03 0.118E-02
DAV: 10 -0.755470550703E+04 0.26362E-05 -0.11646E-05 2960 0.341E-03
681 F= -.75547055E+04 E0= -.75547615E+04 d E =-.306768E-01
curvature: -18.37 expect dE=-0.254E+01 dE for cont linesearch -0.787E-05
trial: gam= 1.07285 g(F)= 0.138E+00 g(S)= 0.000E+00 ort = 0.210E-02 (trialstep = 0.289E+00)
search vector abs. value= 0.120E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755461813828E+04 0.87371E-01 -0.83758E+01 4544 0.659E+00 0.200E+00
DAV: 2 -0.755474267048E+04 -0.12453E+00 -0.16348E+00 4832 0.817E-01 0.129E+00
DAV: 3 -0.755473363068E+04 0.90398E-02 -0.61674E-02 5424 0.189E-01 0.792E-01
DAV: 4 -0.755473974396E+04 -0.61133E-02 -0.10691E-01 5720 0.207E-01 0.659E-01
DAV: 5 -0.755473206131E+04 0.76827E-02 -0.32423E-02 5320 0.147E-01 0.271E-01
DAV: 6 -0.755473128808E+04 0.77323E-03 -0.15831E-02 5184 0.711E-02 0.119E-01
DAV: 7 -0.755473124853E+04 0.39544E-04 -0.18577E-03 5192 0.356E-02 0.697E-02
DAV: 8 -0.755473122547E+04 0.23062E-04 -0.50216E-04 5384 0.187E-02 0.443E-02
DAV: 9 -0.755473119861E+04 0.26855E-04 -0.13232E-04 5192 0.106E-02 0.232E-02
DAV: 10 -0.755473119406E+04 0.45529E-05 -0.51515E-05 4984 0.628E-03
682 F= -.75547312E+04 E0= -.75547867E+04 d E =-.256870E-01
trial-energy change: -0.025687 1 .order -0.025536 -0.040572 -0.010499
step: 0.3859(harm= 0.3898) dis= 0.02263 next Energy= -7554.732961 (dE=-0.275E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755472033324E+04 0.10865E-01 -0.94319E+00 4544 0.221E+00 0.671E-01
DAV: 2 -0.755473425473E+04 -0.13921E-01 -0.18342E-01 4824 0.274E-01 0.433E-01
DAV: 3 -0.755473328354E+04 0.97119E-03 -0.60158E-03 5400 0.639E-02 0.266E-01
DAV: 4 -0.755473404761E+04 -0.76407E-03 -0.82136E-03 5704 0.701E-02 0.243E-01
DAV: 5 -0.755473296921E+04 0.10784E-02 -0.24206E-03 5400 0.502E-02 0.597E-02
DAV: 6 -0.755473303657E+04 -0.67359E-04 -0.95635E-04 5176 0.212E-02 0.445E-02
DAV: 7 -0.755473301117E+04 0.25401E-04 -0.20751E-04 5144 0.108E-02 0.215E-02
DAV: 8 -0.755473300792E+04 0.32511E-05 -0.42936E-05 4760 0.566E-03 0.136E-02
DAV: 9 -0.755473300581E+04 0.21157E-05 -0.13435E-05 2976 0.357E-03 0.800E-03
DAV: 10 -0.755473300467E+04 0.11364E-05 -0.53960E-06 2632 0.237E-03
683 F= -.75547330E+04 E0= -.75547882E+04 d E =-.274976E-01
curvature: -16.68 expect dE=-0.211E+01 dE for cont linesearch -0.235E-06
trial: gam= 0.93133 g(F)= 0.127E+00 g(S)= 0.000E+00 ort = 0.412E-03 (trialstep = 0.308E+00)
search vector abs. value= 0.106E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755464557931E+04 0.87426E-01 -0.83729E+01 4544 0.659E+00 0.200E+00
DAV: 2 -0.755476934467E+04 -0.12377E+00 -0.16264E+00 4824 0.815E-01 0.129E+00
DAV: 3 -0.755475967244E+04 0.96722E-02 -0.49063E-02 5392 0.179E-01 0.755E-01
DAV: 4 -0.755476416217E+04 -0.44897E-02 -0.85833E-02 5568 0.184E-01 0.492E-01
DAV: 5 -0.755475832029E+04 0.58419E-02 -0.16443E-02 5344 0.119E-01 0.171E-01
DAV: 6 -0.755475839178E+04 -0.71488E-04 -0.73016E-03 5344 0.564E-02 0.119E-01
DAV: 7 -0.755475822106E+04 0.17072E-03 -0.13671E-03 5064 0.318E-02 0.626E-02
DAV: 8 -0.755475820299E+04 0.18070E-04 -0.34156E-04 5376 0.159E-02 0.397E-02
DAV: 9 -0.755475818485E+04 0.18145E-04 -0.94544E-05 5352 0.102E-02 0.243E-02
DAV: 10 -0.755475817655E+04 0.83012E-05 -0.37037E-05 4440 0.629E-03
684 F= -.75547582E+04 E0= -.75548136E+04 d E =-.251719E-01
trial-energy change: -0.025172 1 .order -0.024877 -0.039201 -0.010554
step: 0.4132(harm= 0.4219) dis= 0.02308 next Energy= -7554.759984 (dE=-0.270E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755474727779E+04 0.10907E-01 -0.96977E+00 4544 0.224E+00 0.680E-01
DAV: 2 -0.755476147640E+04 -0.14199E-01 -0.18745E-01 4848 0.277E-01 0.437E-01
DAV: 3 -0.755476038291E+04 0.10935E-02 -0.54561E-03 5392 0.609E-02 0.255E-01
DAV: 4 -0.755476100182E+04 -0.61891E-03 -0.83959E-03 5536 0.624E-02 0.197E-01
DAV: 5 -0.755476020174E+04 0.80008E-03 -0.34806E-03 5384 0.427E-02 0.506E-02
DAV: 6 -0.755476024195E+04 -0.40211E-04 -0.44117E-04 5192 0.171E-02 0.370E-02
DAV: 7 -0.755476022605E+04 0.15896E-04 -0.13755E-04 5160 0.998E-03 0.203E-02
DAV: 8 -0.755476022162E+04 0.44302E-05 -0.27573E-05 4056 0.499E-03 0.119E-02
DAV: 9 -0.755476022049E+04 0.11375E-05 -0.11786E-05 2936 0.348E-03 0.831E-03
DAV: 10 -0.755476021887E+04 0.16189E-05 -0.65828E-06 2768 0.248E-03
685 F= -.75547602E+04 E0= -.75548158E+04 d E =-.272142E-01
curvature: -17.43 expect dE=-0.222E+01 dE for cont linesearch -0.143E-04
trial: gam= 0.96514 g(F)= 0.128E+00 g(S)= 0.000E+00 ort = 0.294E-02 (trialstep = 0.329E+00)
search vector abs. value= 0.998E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755466583156E+04 0.94389E-01 -0.90100E+01 4544 0.684E+00 0.207E+00
DAV: 2 -0.755479854036E+04 -0.13271E+00 -0.17451E+00 4840 0.846E-01 0.134E+00
DAV: 3 -0.755478765166E+04 0.10889E-01 -0.44319E-02 5392 0.181E-01 0.769E-01
DAV: 4 -0.755478995428E+04 -0.23026E-02 -0.46431E-02 5248 0.169E-01 0.402E-01
DAV: 5 -0.755478665163E+04 0.33026E-02 -0.16231E-02 5160 0.108E-01 0.158E-01
DAV: 6 -0.755478659485E+04 0.56782E-04 -0.28261E-03 5080 0.478E-02 0.896E-02
DAV: 7 -0.755478654726E+04 0.47589E-04 -0.12728E-03 5296 0.264E-02 0.546E-02
DAV: 8 -0.755478651492E+04 0.32348E-04 -0.29090E-04 5144 0.136E-02 0.321E-02
DAV: 9 -0.755478651303E+04 0.18807E-05 -0.65327E-05 5416 0.897E-03 0.240E-02
DAV: 10 -0.755478650210E+04 0.10932E-04 -0.45420E-05 3664 0.623E-03 0.663E-03
DAV: 11 -0.755478650238E+04 -0.27794E-06 -0.12070E-05 3176 0.282E-03
686 F= -.75547865E+04 E0= -.75548420E+04 d E =-.262835E-01
trial-energy change: -0.026284 1 .order -0.026170 -0.042925 -0.009415
step: 0.4195(harm= 0.4218) dis= 0.02275 next Energy= -7554.787794 (dE=-0.276E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755477882452E+04 0.76776E-02 -0.67592E+00 4544 0.187E+00 0.567E-01
DAV: 2 -0.755478868580E+04 -0.98613E-02 -0.13035E-01 4824 0.231E-01 0.366E-01
DAV: 3 -0.755478788723E+04 0.79857E-03 -0.33222E-03 5368 0.497E-02 0.209E-01
DAV: 4 -0.755478808716E+04 -0.19993E-03 -0.31845E-03 5264 0.461E-02 0.121E-01
DAV: 5 -0.755478782767E+04 0.25949E-03 -0.16303E-03 5184 0.304E-02 0.471E-02
DAV: 6 -0.755478781647E+04 0.11198E-04 -0.18597E-04 4984 0.128E-02 0.231E-02
DAV: 7 -0.755478781548E+04 0.98854E-06 -0.69002E-05 5288 0.721E-03 0.166E-02
DAV: 8 -0.755478781102E+04 0.44631E-05 -0.14905E-05 3032 0.427E-03 0.927E-03
DAV: 9 -0.755478780907E+04 0.19523E-05 -0.54676E-06 2984 0.282E-03 0.468E-03
DAV: 10 -0.755478780816E+04 0.90245E-06 -0.54784E-06 2792 0.215E-03
687 F= -.75547878E+04 E0= -.75548431E+04 d E =-.275893E-01
curvature: -16.13 expect dE=-0.204E+01 dE for cont linesearch -0.156E-06
trial: gam= 1.03962 g(F)= 0.127E+00 g(S)= 0.000E+00 ort = 0.310E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.109E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755468808854E+04 0.99721E-01 -0.92224E+01 4544 0.692E+00 0.210E+00
DAV: 2 -0.755482471553E+04 -0.13663E+00 -0.17916E+00 4824 0.856E-01 0.135E+00
DAV: 3 -0.755481403404E+04 0.10681E-01 -0.52285E-02 5416 0.187E-01 0.786E-01
DAV: 4 -0.755482014165E+04 -0.61076E-02 -0.64090E-02 5448 0.201E-01 0.642E-01
DAV: 5 -0.755481238153E+04 0.77601E-02 -0.20146E-02 5232 0.146E-01 0.191E-01
DAV: 6 -0.755481266256E+04 -0.28103E-03 -0.92735E-03 5176 0.612E-02 0.133E-01
DAV: 7 -0.755481246726E+04 0.19530E-03 -0.26371E-03 5184 0.326E-02 0.641E-02
DAV: 8 -0.755481242043E+04 0.46832E-04 -0.35339E-04 5400 0.167E-02 0.410E-02
DAV: 9 -0.755481239380E+04 0.26627E-04 -0.11998E-04 5456 0.120E-02 0.262E-02
DAV: 10 -0.755481236531E+04 0.28488E-04 -0.52733E-05 5024 0.947E-03 0.103E-02
DAV: 11 -0.755481235121E+04 0.14102E-04 -0.34729E-05 4888 0.709E-03 0.795E-03
DAV: 12 -0.755481234209E+04 0.91244E-05 -0.17325E-05 3944 0.500E-03
688 F= -.75548123E+04 E0= -.75548656E+04 d E =-.245339E-01
trial-energy change: -0.024534 1 .order -0.024565 -0.040287 -0.008842
step: 0.4069(harm= 0.4069) dis= 0.02313 next Energy= -7554.813616 (dE=-0.258E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755480380198E+04 0.85492E-02 -0.72931E+00 4544 0.195E+00 0.589E-01
DAV: 2 -0.755481450381E+04 -0.10702E-01 -0.14111E-01 4816 0.240E-01 0.378E-01
DAV: 3 -0.755481367095E+04 0.83286E-03 -0.35912E-03 5376 0.528E-02 0.220E-01
DAV: 4 -0.755481414062E+04 -0.46967E-03 -0.29257E-03 5448 0.568E-02 0.180E-01
DAV: 5 -0.755481351661E+04 0.62401E-03 -0.12466E-03 5296 0.406E-02 0.467E-02
DAV: 6 -0.755481354540E+04 -0.28791E-04 -0.36426E-04 5160 0.156E-02 0.300E-02
DAV: 7 -0.755481353309E+04 0.12308E-04 -0.15979E-04 5352 0.854E-03 0.174E-02
DAV: 8 -0.755481352440E+04 0.86938E-05 -0.30471E-05 3472 0.478E-03 0.105E-02
DAV: 9 -0.755481351694E+04 0.74600E-05 -0.79701E-06 3528 0.501E-03 0.772E-03
DAV: 10 -0.755481351163E+04 0.53091E-05 -0.10326E-05 3552 0.409E-03
689 F= -.75548135E+04 E0= -.75548656E+04 d E =-.257035E-01
curvature: -17.50 expect dE=-0.223E+01 dE for cont linesearch -0.566E-07
trial: gam= 0.97601 g(F)= 0.127E+00 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.335E+00)
search vector abs. value= 0.105E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755470498053E+04 0.10854E+00 -0.99191E+01 4544 0.718E+00 0.218E+00
DAV: 2 -0.755485214655E+04 -0.14717E+00 -0.19305E+00 4824 0.889E-01 0.140E+00
DAV: 3 -0.755484061724E+04 0.11529E-01 -0.58550E-02 5416 0.195E-01 0.822E-01
DAV: 4 -0.755484536921E+04 -0.47520E-02 -0.99355E-02 5576 0.199E-01 0.512E-01
DAV: 5 -0.755483915846E+04 0.62107E-02 -0.15963E-02 5320 0.126E-01 0.197E-01
DAV: 6 -0.755483909947E+04 0.58992E-04 -0.85424E-03 5352 0.628E-02 0.133E-01
DAV: 7 -0.755483889562E+04 0.20385E-03 -0.14332E-03 5120 0.361E-02 0.734E-02
DAV: 8 -0.755483886561E+04 0.30013E-04 -0.53155E-04 5344 0.191E-02 0.456E-02
DAV: 9 -0.755483883109E+04 0.34522E-04 -0.13366E-04 5400 0.116E-02 0.242E-02
DAV: 10 -0.755483881880E+04 0.12290E-04 -0.55776E-05 5216 0.797E-03 0.141E-02
DAV: 11 -0.755483880970E+04 0.91019E-05 -0.41656E-05 4232 0.576E-03
690 F= -.75548388E+04 E0= -.75548923E+04 d E =-.252981E-01
trial-energy change: -0.025298 1 .order -0.025260 -0.042814 -0.007707
step: 0.4091(harm= 0.4091) dis= 0.02274 next Energy= -7554.839618 (dE=-0.261E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755483323363E+04 0.55852E-02 -0.47808E+00 4544 0.158E+00 0.478E-01
DAV: 2 -0.755484023062E+04 -0.69970E-02 -0.92527E-02 4848 0.195E-01 0.306E-01
DAV: 3 -0.755483968443E+04 0.54619E-03 -0.27538E-03 5408 0.435E-02 0.180E-01
DAV: 4 -0.755483996328E+04 -0.27884E-03 -0.41310E-03 5608 0.446E-02 0.140E-01
DAV: 5 -0.755483956751E+04 0.39577E-03 -0.17827E-03 5432 0.308E-02 0.372E-02
DAV: 6 -0.755483957828E+04 -0.10771E-04 -0.22994E-04 5208 0.133E-02 0.276E-02
DAV: 7 -0.755483956268E+04 0.15604E-04 -0.75972E-05 5208 0.816E-03 0.157E-02
DAV: 8 -0.755483955193E+04 0.10741E-04 -0.17080E-05 3808 0.518E-03 0.102E-02
DAV: 9 -0.755483954140E+04 0.10531E-04 -0.94024E-06 3552 0.513E-03 0.811E-03
DAV: 10 -0.755483952905E+04 0.12358E-04 -0.10526E-05 3776 0.548E-03 0.584E-03
DAV: 11 -0.755483951679E+04 0.12259E-04 -0.11654E-05 3968 0.602E-03 0.558E-03
DAV: 12 -0.755483949255E+04 0.24240E-04 -0.95712E-06 4160 0.107E-02 0.538E-03
DAV: 13 -0.755483946592E+04 0.26624E-04 -0.63063E-05 5752 0.139E-02 0.499E-03
DAV: 14 -0.755483943293E+04 0.32991E-04 -0.75265E-05 6040 0.213E-02 0.391E-03
DAV: 15 -0.755483944373E+04 -0.10797E-04 -0.23450E-04 5168 0.138E-02 0.931E-03
DAV: 16 -0.755483945034E+04 -0.66129E-05 -0.63882E-05 4856 0.649E-03
691 F= -.75548395E+04 E0= -.75548953E+04 d E =-.259387E-01
curvature: -16.87 expect dE=-0.213E+01 dE for cont linesearch -0.550E-05
trial: gam= 1.00053 g(F)= 0.126E+00 g(S)= 0.000E+00 ort =-0.185E-02 (trialstep = 0.346E+00)
search vector abs. value= 0.107E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755472100804E+04 0.11844E+00 -0.10622E+02 4544 0.743E+00 0.226E+00
DAV: 2 -0.755487823481E+04 -0.15723E+00 -0.20684E+00 4824 0.920E-01 0.146E+00
DAV: 3 -0.755486615823E+04 0.12077E-01 -0.80885E-02 5424 0.212E-01 0.877E-01
DAV: 4 -0.755487236664E+04 -0.62084E-02 -0.16745E-01 5648 0.223E-01 0.619E-01
DAV: 5 -0.755486436746E+04 0.79992E-02 -0.71275E-02 5392 0.151E-01 0.257E-01
DAV: 6 -0.755486373995E+04 0.62750E-03 -0.11011E-02 5264 0.717E-02 0.143E-01
DAV: 7 -0.755486361294E+04 0.12702E-03 -0.18649E-03 5056 0.395E-02 0.828E-02
DAV: 8 -0.755486357099E+04 0.41953E-04 -0.58416E-04 5384 0.228E-02 0.548E-02
DAV: 9 -0.755486352678E+04 0.44210E-04 -0.16197E-04 5048 0.128E-02 0.255E-02
DAV: 10 -0.755486352249E+04 0.42878E-05 -0.66757E-05 5312 0.705E-03
692 F= -.75548635E+04 E0= -.75549188E+04 d E =-.240721E-01
trial-energy change: -0.024072 1 .order -0.024316 -0.043019 -0.005613
step: 0.4002(harm= 0.3977) dis= 0.02167 next Energy= -7554.863963 (dE=-0.245E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755486040633E+04 0.31205E-02 -0.26230E+00 4544 0.117E+00 0.354E-01
DAV: 2 -0.755486424189E+04 -0.38356E-02 -0.50803E-02 4808 0.144E-01 0.229E-01
DAV: 3 -0.755486396160E+04 0.28029E-03 -0.17012E-03 5416 0.339E-02 0.138E-01
DAV: 4 -0.755486414181E+04 -0.18021E-03 -0.26727E-03 5656 0.355E-02 0.113E-01
DAV: 5 -0.755486388485E+04 0.25696E-03 -0.12098E-03 5432 0.245E-02 0.254E-02
DAV: 6 -0.755486389582E+04 -0.10970E-04 -0.14582E-04 5104 0.941E-03 0.184E-02
DAV: 7 -0.755486389117E+04 0.46500E-05 -0.40211E-05 4072 0.495E-03 0.104E-02
DAV: 8 -0.755486388854E+04 0.26284E-05 -0.79889E-06 2936 0.302E-03 0.627E-03
DAV: 9 -0.755486388665E+04 0.18846E-05 -0.33920E-06 3168 0.279E-03 0.531E-03
DAV: 10 -0.755486388522E+04 0.14341E-05 -0.38261E-06 2728 0.211E-03
693 F= -.75548639E+04 E0= -.75549188E+04 d E =-.244349E-01
curvature: -16.99 expect dE=-0.208E+01 dE for cont linesearch -0.495E-05
trial: gam= 0.94787 g(F)= 0.122E+00 g(S)= 0.000E+00 ort =-0.176E-02 (trialstep = 0.357E+00)
search vector abs. value= 0.969E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755474947913E+04 0.11441E+00 -0.10314E+02 4544 0.732E+00 0.223E+00
DAV: 2 -0.755490147868E+04 -0.15200E+00 -0.20025E+00 4832 0.905E-01 0.142E+00
DAV: 3 -0.755488910389E+04 0.12375E-01 -0.52125E-02 5400 0.194E-01 0.815E-01
DAV: 4 -0.755489152717E+04 -0.24233E-02 -0.62490E-02 5336 0.181E-01 0.420E-01
DAV: 5 -0.755488784916E+04 0.36780E-02 -0.19248E-02 5200 0.111E-01 0.168E-01
DAV: 6 -0.755488782614E+04 0.23019E-04 -0.34942E-03 5248 0.535E-02 0.113E-01
DAV: 7 -0.755488766901E+04 0.15713E-03 -0.13453E-03 5184 0.320E-02 0.613E-02
DAV: 8 -0.755488761502E+04 0.53990E-04 -0.27100E-04 5424 0.169E-02 0.382E-02
DAV: 9 -0.755488758089E+04 0.34124E-04 -0.10130E-04 5592 0.118E-02 0.254E-02
DAV: 10 -0.755488754124E+04 0.39653E-04 -0.50772E-05 4984 0.108E-02 0.104E-02
DAV: 11 -0.755488751944E+04 0.21796E-04 -0.36603E-05 5240 0.859E-03 0.870E-03
DAV: 12 -0.755488750031E+04 0.19137E-04 -0.11077E-05 3976 0.764E-03 0.657E-03
DAV: 13 -0.755488746775E+04 0.32562E-04 -0.66550E-06 4408 0.137E-02 0.587E-03
DAV: 14 -0.755488745869E+04 0.90563E-05 -0.72906E-05 5208 0.922E-03
694 F= -.75548875E+04 E0= -.75549391E+04 d E =-.235735E-01
trial-energy change: -0.023573 1 .order -0.023749 -0.043006 -0.004492
step: 0.3996(harm= 0.3983) dis= 0.02011 next Energy= -7554.887729 (dE=-0.238E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755488573959E+04 0.17282E-02 -0.14938E+00 4544 0.881E-01 0.267E-01
DAV: 2 -0.755488792027E+04 -0.21807E-02 -0.28885E-02 4912 0.109E-01 0.171E-01
DAV: 3 -0.755488774889E+04 0.17138E-03 -0.75365E-04 5400 0.233E-02 0.974E-02
DAV: 4 -0.755488778969E+04 -0.40804E-04 -0.77815E-04 5328 0.213E-02 0.573E-02
DAV: 5 -0.755488773382E+04 0.55871E-04 -0.41132E-04 5248 0.139E-02 0.221E-02
DAV: 6 -0.755488773146E+04 0.23612E-05 -0.37303E-05 4464 0.613E-03 0.118E-02
DAV: 7 -0.755488773031E+04 0.11465E-05 -0.18279E-05 3184 0.378E-03 0.777E-03
DAV: 8 -0.755488772914E+04 0.11771E-05 -0.49849E-06 2648 0.226E-03 0.424E-03
DAV: 9 -0.755488772852E+04 0.62049E-06 -0.19056E-06 2736 0.171E-03 0.290E-03
DAV: 10 -0.755488772793E+04 0.58755E-06 -0.13381E-06 2736 0.151E-03
695 F= -.75548877E+04 E0= -.75549388E+04 d E =-.238427E-01
curvature: -15.99 expect dE=-0.184E+01 dE for cont linesearch -0.195E-07
trial: gam= 0.92774 g(F)= 0.115E+00 g(S)= 0.000E+00 ort =-0.109E-03 (trialstep = 0.365E+00)
search vector abs. value= 0.846E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755478461497E+04 0.10311E+00 -0.94460E+01 4544 0.701E+00 0.213E+00
DAV: 2 -0.755492405779E+04 -0.13944E+00 -0.18338E+00 4840 0.866E-01 0.136E+00
DAV: 3 -0.755491279663E+04 0.11261E-01 -0.47522E-02 5384 0.185E-01 0.776E-01
DAV: 4 -0.755491531817E+04 -0.25215E-02 -0.39197E-02 5256 0.175E-01 0.447E-01
DAV: 5 -0.755491196579E+04 0.33524E-02 -0.15483E-02 5200 0.121E-01 0.192E-01
DAV: 6 -0.755491176567E+04 0.20012E-03 -0.31204E-03 5200 0.532E-02 0.101E-01
DAV: 7 -0.755491168439E+04 0.81284E-04 -0.10817E-03 5336 0.307E-02 0.624E-02
DAV: 8 -0.755491163279E+04 0.51600E-04 -0.35757E-04 5128 0.153E-02 0.347E-02
DAV: 9 -0.755491162402E+04 0.87738E-05 -0.21905E-04 5488 0.921E-03 0.237E-02
DAV: 10 -0.755491161225E+04 0.11769E-04 -0.94399E-05 4192 0.671E-03 0.749E-03
DAV: 11 -0.755491160993E+04 0.23161E-05 -0.14882E-05 3616 0.392E-03
696 F= -.75549116E+04 E0= -.75549637E+04 d E =-.238820E-01
trial-energy change: -0.023882 1 .order -0.023786 -0.041895 -0.005676
step: 0.4215(harm= 0.4225) dis= 0.01994 next Energy= -7554.912047 (dE=-0.243E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755490906019E+04 0.25521E-02 -0.22375E+00 4544 0.108E+00 0.327E-01
DAV: 2 -0.755491231810E+04 -0.32579E-02 -0.43219E-02 4864 0.133E-01 0.209E-01
DAV: 3 -0.755491205846E+04 0.25964E-03 -0.10701E-03 5384 0.289E-02 0.119E-01
DAV: 4 -0.755491211748E+04 -0.59019E-04 -0.62430E-04 5344 0.275E-02 0.688E-02
DAV: 5 -0.755491203314E+04 0.84336E-04 -0.23949E-04 5264 0.188E-02 0.284E-02
DAV: 6 -0.755491202698E+04 0.61688E-05 -0.59054E-05 5072 0.805E-03 0.145E-02
DAV: 7 -0.755491202383E+04 0.31453E-05 -0.23192E-05 3744 0.487E-03 0.962E-03
DAV: 8 -0.755491202091E+04 0.29205E-05 -0.80558E-06 3000 0.317E-03 0.576E-03
DAV: 9 -0.755491201834E+04 0.25689E-05 -0.54339E-06 3144 0.280E-03 0.434E-03
DAV: 10 -0.755491201628E+04 0.20571E-05 -0.51741E-06 3024 0.249E-03
697 F= -.75549120E+04 E0= -.75549648E+04 d E =-.242884E-01
curvature: -15.57 expect dE=-0.180E+01 dE for cont linesearch -0.931E-07
trial: gam= 1.00960 g(F)= 0.115E+00 g(S)= 0.000E+00 ort =-0.225E-03 (trialstep = 0.365E+00)
search vector abs. value= 0.873E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755480406493E+04 0.10795E+00 -0.96716E+01 4544 0.709E+00 0.216E+00
DAV: 2 -0.755494711657E+04 -0.14305E+00 -0.18830E+00 4856 0.879E-01 0.139E+00
DAV: 3 -0.755493556306E+04 0.11554E-01 -0.52052E-02 5392 0.193E-01 0.807E-01
DAV: 4 -0.755493922725E+04 -0.36642E-02 -0.98543E-02 5312 0.190E-01 0.497E-01
DAV: 5 -0.755493435350E+04 0.48737E-02 -0.68509E-02 5312 0.132E-01 0.188E-01
DAV: 6 -0.755493427519E+04 0.78312E-04 -0.50307E-03 5224 0.582E-02 0.135E-01
DAV: 7 -0.755493408754E+04 0.18765E-03 -0.22122E-03 5200 0.329E-02 0.695E-02
DAV: 8 -0.755493403909E+04 0.48456E-04 -0.29596E-04 5256 0.174E-02 0.416E-02
DAV: 9 -0.755493401711E+04 0.21976E-04 -0.14965E-04 5336 0.117E-02 0.257E-02
DAV: 10 -0.755493399834E+04 0.18769E-04 -0.53508E-05 4968 0.827E-03 0.929E-03
DAV: 11 -0.755493399029E+04 0.80492E-05 -0.26554E-05 4392 0.581E-03
698 F= -.75549340E+04 E0= -.75549879E+04 d E =-.219740E-01
trial-energy change: -0.021974 1 .order -0.022070 -0.041943 -0.002197
step: 0.3850(harm= 0.3847) dis= 0.01850 next Energy= -7554.934052 (dE=-0.220E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755493363815E+04 0.36019E-03 -0.30471E-01 4544 0.398E-01 0.121E-01
DAV: 2 -0.755493407368E+04 -0.43553E-03 -0.58991E-03 4960 0.495E-02 0.779E-02
DAV: 3 -0.755493403262E+04 0.41059E-04 -0.17144E-04 5400 0.118E-02 0.454E-02
DAV: 4 -0.755493403503E+04 -0.24067E-05 -0.20399E-04 5488 0.128E-02 0.310E-02
DAV: 5 -0.755493401270E+04 0.22331E-04 -0.12534E-04 5160 0.861E-03 0.109E-02
DAV: 6 -0.755493400757E+04 0.51274E-05 -0.14415E-05 3584 0.445E-03 0.723E-03
DAV: 7 -0.755493400286E+04 0.47080E-05 -0.98028E-06 3280 0.344E-03 0.552E-03
DAV: 8 -0.755493399811E+04 0.47463E-05 -0.42120E-06 3088 0.310E-03 0.480E-03
DAV: 9 -0.755493399050E+04 0.76124E-05 -0.32171E-06 3528 0.434E-03 0.457E-03
DAV: 10 -0.755493398541E+04 0.50958E-05 -0.99680E-06 3672 0.371E-03
699 F= -.75549340E+04 E0= -.75549887E+04 d E =-.219691E-01
curvature: -14.60 expect dE=-0.162E+01 dE for cont linesearch -0.107E-06
trial: gam= 0.95275 g(F)= 0.111E+00 g(S)= 0.000E+00 ort =-0.253E-03 (trialstep = 0.369E+00)
search vector abs. value= 0.804E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755483664551E+04 0.97345E-01 -0.91281E+01 4544 0.689E+00 0.210E+00
DAV: 2 -0.755497123911E+04 -0.13459E+00 -0.17808E+00 4872 0.854E-01 0.135E+00
DAV: 3 -0.755496138202E+04 0.98571E-02 -0.86355E-02 5456 0.207E-01 0.826E-01
DAV: 4 -0.755496617424E+04 -0.47922E-02 -0.16415E-01 5592 0.215E-01 0.619E-01
DAV: 5 -0.755495895358E+04 0.72207E-02 -0.80184E-02 5352 0.150E-01 0.232E-01
DAV: 6 -0.755495857275E+04 0.38083E-03 -0.96762E-03 5232 0.672E-02 0.137E-01
DAV: 7 -0.755495840742E+04 0.16533E-03 -0.16298E-03 5128 0.374E-02 0.787E-02
DAV: 8 -0.755495833910E+04 0.68323E-04 -0.48849E-04 5416 0.220E-02 0.510E-02
DAV: 9 -0.755495827651E+04 0.62589E-04 -0.15273E-04 5344 0.140E-02 0.252E-02
DAV: 10 -0.755495823434E+04 0.42168E-04 -0.58203E-05 5680 0.124E-02 0.120E-02
DAV: 11 -0.755495821231E+04 0.22027E-04 -0.54825E-05 5472 0.942E-03 0.951E-03
DAV: 12 -0.755495819678E+04 0.15530E-04 -0.17832E-05 4176 0.660E-03 0.795E-03
DAV: 13 -0.755495816309E+04 0.33691E-04 0.27898E-06 4016 0.113E-02 0.686E-03
DAV: 14 -0.755495813880E+04 0.24288E-04 -0.41772E-05 5112 0.104E-02 0.695E-03
DAV: 15 -0.755495812215E+04 0.16650E-04 -0.37146E-05 5168 0.917E-03 0.642E-03
DAV: 16 -0.755495811033E+04 0.11826E-04 -0.20751E-05 4168 0.699E-03 0.644E-03
DAV: 17 -0.755495811451E+04 -0.41855E-05 -0.16330E-05 3584 0.274E-03
700 F= -.75549581E+04 E0= -.75550086E+04 d E =-.241291E-01
trial-energy change: -0.024129 1 .order -0.024280 -0.040805 -0.007754
step: 0.4582(harm= 0.4551) dis= 0.02108 next Energy= -7554.959054 (dE=-0.251E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755495188711E+04 0.62232E-02 -0.53847E+00 4544 0.167E+00 0.508E-01
DAV: 2 -0.755495974896E+04 -0.78618E-02 -0.10440E-01 4864 0.207E-01 0.328E-01
DAV: 3 -0.755495916829E+04 0.58067E-03 -0.34476E-03 5416 0.505E-02 0.199E-01
DAV: 4 -0.755495944792E+04 -0.27964E-03 -0.46165E-03 5504 0.526E-02 0.155E-01
DAV: 5 -0.755495893826E+04 0.50966E-03 -0.20063E-03 5344 0.376E-02 0.377E-02
DAV: 6 -0.755495893226E+04 0.59993E-05 -0.39911E-04 5352 0.167E-02 0.317E-02
DAV: 7 -0.755495889894E+04 0.33316E-04 -0.12143E-04 5344 0.984E-03 0.211E-02
DAV: 8 -0.755495886161E+04 0.37329E-04 -0.14711E-05 3960 0.813E-03 0.189E-02
DAV: 9 -0.755495883505E+04 0.26567E-04 -0.27212E-05 4368 0.609E-03 0.181E-02
DAV: 10 -0.755495883458E+04 0.46802E-06 -0.13242E-05 3176 0.244E-03
701 F= -.75549588E+04 E0= -.75550071E+04 d E =-.248492E-01
curvature: -16.51 expect dE=-0.215E+01 dE for cont linesearch -0.362E-05
trial: gam= 1.16096 g(F)= 0.130E+00 g(S)= 0.000E+00 ort =-0.133E-02 (trialstep = 0.283E+00)
search vector abs. value= 0.110E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755488303051E+04 0.75805E-01 -0.73754E+01 4544 0.619E+00 0.188E+00
DAV: 2 -0.755499225827E+04 -0.10923E+00 -0.14330E+00 4848 0.765E-01 0.120E+00
DAV: 3 -0.755498360797E+04 0.86503E-02 -0.40916E-02 5400 0.167E-01 0.698E-01
DAV: 4 -0.755498666415E+04 -0.30562E-02 -0.57855E-02 5360 0.166E-01 0.421E-01
DAV: 5 -0.755498249482E+04 0.41693E-02 -0.13733E-02 5264 0.108E-01 0.141E-01
DAV: 6 -0.755498255608E+04 -0.61264E-04 -0.43379E-03 5360 0.482E-02 0.100E-01
DAV: 7 -0.755498237728E+04 0.17880E-03 -0.10578E-03 5152 0.297E-02 0.565E-02
DAV: 8 -0.755498226939E+04 0.10790E-03 -0.23786E-04 5560 0.189E-02 0.400E-02
DAV: 9 -0.755498214701E+04 0.12238E-03 -0.11671E-04 5752 0.170E-02 0.345E-02
DAV: 10 -0.755498201445E+04 0.13256E-03 -0.84342E-05 5560 0.160E-02 0.339E-02
DAV: 11 -0.755498224517E+04 -0.23072E-03 -0.11684E-04 5568 0.253E-02 0.317E-02
DAV: 12 -0.755498241502E+04 -0.16985E-03 -0.26062E-04 6800 0.325E-02 0.226E-02
DAV: 13 -0.755498252357E+04 -0.10856E-03 -0.47994E-04 6752 0.408E-02 0.114E-02
DAV: 14 -0.755498259981E+04 -0.76236E-04 -0.62709E-04 5128 0.200E-02 0.211E-02
DAV: 15 -0.755498260692E+04 -0.71068E-05 -0.58173E-05 4800 0.564E-03
702 F= -.75549826E+04 E0= -.75550323E+04 d E =-.237723E-01
trial-energy change: -0.023772 1 .order -0.023484 -0.036511 -0.010456
step: 0.3877(harm= 0.3972) dis= 0.02105 next Energy= -7554.984544 (dE=-0.257E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755497132146E+04 0.11278E-01 -0.99824E+00 4544 0.228E+00 0.692E-01
DAV: 2 -0.755498594102E+04 -0.14620E-01 -0.19317E-01 4832 0.281E-01 0.443E-01
DAV: 3 -0.755498479713E+04 0.11439E-02 -0.52722E-03 5384 0.620E-02 0.256E-01
DAV: 4 -0.755498533771E+04 -0.54057E-03 -0.66758E-03 5424 0.622E-02 0.185E-01
DAV: 5 -0.755498464003E+04 0.69768E-03 -0.28580E-03 5296 0.420E-02 0.519E-02
DAV: 6 -0.755498466943E+04 -0.29404E-04 -0.38485E-04 5224 0.169E-02 0.368E-02
DAV: 7 -0.755498465405E+04 0.15382E-04 -0.12327E-04 5232 0.100E-02 0.209E-02
DAV: 8 -0.755498464858E+04 0.54720E-05 -0.27122E-05 4048 0.497E-03 0.117E-02
DAV: 9 -0.755498464705E+04 0.15334E-05 -0.13472E-05 3008 0.345E-03 0.766E-03
DAV: 10 -0.755498464547E+04 0.15804E-05 -0.75637E-06 2864 0.249E-03
703 F= -.75549846E+04 E0= -.75550345E+04 d E =-.258109E-01
curvature: -16.78 expect dE=-0.206E+01 dE for cont linesearch -0.636E-05
trial: gam= 0.90960 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.204E-02 (trialstep = 0.304E+00)
search vector abs. value= 0.920E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755491419839E+04 0.70449E-01 -0.70865E+01 4544 0.607E+00 0.184E+00
DAV: 2 -0.755501761670E+04 -0.10342E+00 -0.13676E+00 4856 0.749E-01 0.118E+00
DAV: 3 -0.755500899437E+04 0.86223E-02 -0.33847E-02 5400 0.162E-01 0.675E-01
DAV: 4 -0.755501011761E+04 -0.11232E-02 -0.29940E-02 5200 0.147E-01 0.321E-01
DAV: 5 -0.755500842944E+04 0.16882E-02 -0.12999E-02 5160 0.954E-02 0.160E-01
DAV: 6 -0.755500819145E+04 0.23799E-03 -0.19003E-03 5216 0.456E-02 0.852E-02
DAV: 7 -0.755500814633E+04 0.45125E-04 -0.76293E-04 5528 0.260E-02 0.564E-02
DAV: 8 -0.755500809207E+04 0.54260E-04 -0.26663E-04 5160 0.142E-02 0.301E-02
DAV: 9 -0.755500806787E+04 0.24198E-04 -0.13789E-04 5472 0.106E-02 0.188E-02
DAV: 10 -0.755500804931E+04 0.18565E-04 -0.80574E-05 4952 0.840E-03 0.863E-03
DAV: 11 -0.755500803757E+04 0.11736E-04 -0.17709E-05 3912 0.646E-03 0.700E-03
DAV: 12 -0.755500801956E+04 0.18005E-04 -0.45279E-06 3632 0.831E-03 0.561E-03
DAV: 13 -0.755500799641E+04 0.23152E-04 -0.18750E-05 4488 0.121E-02 0.513E-03
DAV: 14 -0.755500798596E+04 0.10449E-04 -0.56925E-05 5248 0.104E-02 0.524E-03
DAV: 15 -0.755500798422E+04 0.17412E-05 -0.37950E-05 4832 0.603E-03
704 F= -.75550080E+04 E0= -.75550609E+04 d E =-.233388E-01
trial-energy change: -0.023339 1 .order -0.023335 -0.037946 -0.008725
step: 0.3952(harm= 0.3952) dis= 0.01927 next Energy= -7555.009283 (dE=-0.246E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755500091834E+04 0.70676E-02 -0.63191E+00 4544 0.181E+00 0.549E-01
DAV: 2 -0.755501007069E+04 -0.91523E-02 -0.12154E-01 4872 0.224E-01 0.353E-01
DAV: 3 -0.755500931860E+04 0.75209E-03 -0.30140E-03 5392 0.487E-02 0.201E-01
DAV: 4 -0.755500945074E+04 -0.13214E-03 -0.19009E-03 5232 0.452E-02 0.105E-01
DAV: 5 -0.755500925627E+04 0.19447E-03 -0.70166E-04 5184 0.301E-02 0.473E-02
DAV: 6 -0.755500923439E+04 0.21879E-04 -0.16372E-04 5224 0.136E-02 0.245E-02
DAV: 7 -0.755500922862E+04 0.57686E-05 -0.64481E-05 5336 0.811E-03 0.180E-02
DAV: 8 -0.755500922028E+04 0.83405E-05 -0.22903E-05 3504 0.478E-03 0.984E-03
DAV: 9 -0.755500921296E+04 0.73205E-05 -0.13186E-05 3480 0.458E-03 0.671E-03
DAV: 10 -0.755500920799E+04 0.49707E-05 -0.13900E-05 3616 0.372E-03
705 F= -.75550092E+04 E0= -.75550632E+04 d E =-.245625E-01
curvature: -14.57 expect dE=-0.159E+01 dE for cont linesearch -0.279E-06
trial: gam= 0.92578 g(F)= 0.109E+00 g(S)= 0.000E+00 ort =-0.420E-03 (trialstep = 0.322E+00)
search vector abs. value= 0.799E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755493995289E+04 0.69260E-01 -0.69144E+01 4544 0.600E+00 0.182E+00
DAV: 2 -0.755504067595E+04 -0.10072E+00 -0.13349E+00 4856 0.741E-01 0.117E+00
DAV: 3 -0.755503243780E+04 0.82382E-02 -0.34482E-02 5392 0.162E-01 0.672E-01
DAV: 4 -0.755503510234E+04 -0.26645E-02 -0.69026E-02 5312 0.159E-01 0.420E-01
DAV: 5 -0.755503164355E+04 0.34588E-02 -0.52196E-02 5304 0.112E-01 0.152E-01
DAV: 6 -0.755503159865E+04 0.44898E-04 -0.27197E-03 5128 0.447E-02 0.930E-02
DAV: 7 -0.755503154135E+04 0.57305E-04 -0.14699E-03 5320 0.243E-02 0.580E-02
DAV: 8 -0.755503149915E+04 0.42204E-04 -0.24217E-04 5256 0.126E-02 0.328E-02
DAV: 9 -0.755503149109E+04 0.80574E-05 -0.65320E-05 5304 0.942E-03 0.220E-02
DAV: 10 -0.755503147985E+04 0.11236E-04 -0.40860E-05 4072 0.654E-03 0.667E-03
DAV: 11 -0.755503147753E+04 0.23230E-05 -0.12243E-05 3416 0.381E-03
706 F= -.75550315E+04 E0= -.75550836E+04 d E =-.222695E-01
trial-energy change: -0.022270 1 .order -0.022303 -0.035062 -0.009544
step: 0.4431(harm= 0.4431) dis= 0.01906 next Energy= -7555.033296 (dE=-0.241E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755502051468E+04 0.10965E-01 -0.96728E+00 4544 0.224E+00 0.681E-01
DAV: 2 -0.755503451923E+04 -0.14005E-01 -0.18640E-01 4856 0.277E-01 0.437E-01
DAV: 3 -0.755503337467E+04 0.11446E-02 -0.47403E-03 5384 0.609E-02 0.250E-01
DAV: 4 -0.755503372368E+04 -0.34900E-03 -0.70472E-03 5304 0.589E-02 0.153E-01
DAV: 5 -0.755503326046E+04 0.46322E-03 -0.48961E-03 5280 0.414E-02 0.551E-02
DAV: 6 -0.755503325079E+04 0.96730E-05 -0.32087E-04 5200 0.165E-02 0.329E-02
DAV: 7 -0.755503324172E+04 0.90706E-05 -0.17364E-04 5368 0.920E-03 0.223E-02
DAV: 8 -0.755503323116E+04 0.10561E-04 -0.32378E-05 3592 0.541E-03 0.123E-02
DAV: 9 -0.755503322424E+04 0.69177E-05 -0.98565E-06 3536 0.502E-03 0.813E-03
DAV: 10 -0.755503321774E+04 0.64940E-05 -0.11326E-05 3440 0.466E-03
707 F= -.75550332E+04 E0= -.75550839E+04 d E =-.240098E-01
curvature: -16.28 expect dE=-0.202E+01 dE for cont linesearch -0.529E-07
trial: gam= 1.10732 g(F)= 0.124E+00 g(S)= 0.000E+00 ort =-0.161E-03 (trialstep = 0.279E+00)
search vector abs. value= 0.992E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755496947654E+04 0.63748E-01 -0.64434E+01 4544 0.579E+00 0.176E+00
DAV: 2 -0.755506428233E+04 -0.94806E-01 -0.12547E+00 4896 0.719E-01 0.114E+00
DAV: 3 -0.755505727410E+04 0.70082E-02 -0.63858E-02 5448 0.175E-01 0.700E-01
DAV: 4 -0.755506048892E+04 -0.32148E-02 -0.11288E-01 5544 0.179E-01 0.505E-01
DAV: 5 -0.755505522432E+04 0.52646E-02 -0.25913E-02 5200 0.116E-01 0.160E-01
DAV: 6 -0.755505528696E+04 -0.62649E-04 -0.68812E-03 5296 0.539E-02 0.116E-01
DAV: 7 -0.755505513543E+04 0.15154E-03 -0.10901E-03 5120 0.287E-02 0.625E-02
DAV: 8 -0.755505510490E+04 0.30522E-04 -0.27703E-04 5384 0.168E-02 0.434E-02
DAV: 9 -0.755505507022E+04 0.34685E-04 -0.98890E-05 5272 0.107E-02 0.209E-02
DAV: 10 -0.755505504849E+04 0.21724E-04 -0.36140E-05 4944 0.950E-03 0.123E-02
DAV: 11 -0.755505502900E+04 0.19496E-04 -0.33250E-05 4608 0.783E-03 0.105E-02
DAV: 12 -0.755505502924E+04 -0.23810E-06 -0.24762E-05 3896 0.338E-03
708 F= -.75550550E+04 E0= -.75551041E+04 d E =-.218115E-01
trial-energy change: -0.021811 1 .order -0.021909 -0.034613 -0.009205
step: 0.3836(harm= 0.3803) dis= 0.01823 next Energy= -7555.056746 (dE=-0.235E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755504471841E+04 0.10311E-01 -0.90221E+00 4544 0.217E+00 0.659E-01
DAV: 2 -0.755505789008E+04 -0.13172E-01 -0.17510E-01 4896 0.269E-01 0.426E-01
DAV: 3 -0.755505691719E+04 0.97289E-03 -0.73100E-03 5416 0.666E-02 0.263E-01
DAV: 4 -0.755505734054E+04 -0.42335E-03 -0.10511E-02 5560 0.680E-02 0.204E-01
DAV: 5 -0.755505645068E+04 0.88986E-03 -0.29557E-03 5328 0.478E-02 0.491E-02
DAV: 6 -0.755505640590E+04 0.44783E-04 -0.65973E-04 5392 0.233E-02 0.400E-02
DAV: 7 -0.755505631969E+04 0.86211E-04 -0.17090E-04 5432 0.153E-02 0.323E-02
DAV: 8 -0.755505625206E+04 0.67630E-04 -0.62707E-05 5232 0.993E-03 0.307E-02
DAV: 9 -0.755505625984E+04 -0.77837E-05 -0.32274E-05 4288 0.362E-03 0.314E-02
DAV: 10 -0.755505626433E+04 -0.44872E-05 -0.85871E-07 2672 0.966E-04
709 F= -.75550563E+04 E0= -.75551026E+04 d E =-.230466E-01
curvature: -15.20 expect dE=-0.177E+01 dE for cont linesearch -0.196E-04
trial: gam= 0.94496 g(F)= 0.117E+00 g(S)= 0.000E+00 ort =-0.357E-02 (trialstep = 0.300E+00)
search vector abs. value= 0.897E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755498955866E+04 0.66701E-01 -0.66878E+01 4544 0.590E+00 0.180E+00
DAV: 2 -0.755508763275E+04 -0.98074E-01 -0.12948E+00 4944 0.730E-01 0.116E+00
DAV: 3 -0.755508054920E+04 0.70836E-02 -0.52441E-02 5392 0.173E-01 0.716E-01
DAV: 4 -0.755508548824E+04 -0.49390E-02 -0.94407E-02 5736 0.190E-01 0.579E-01
DAV: 5 -0.755507899417E+04 0.64941E-02 -0.13879E-02 5264 0.128E-01 0.220E-01
DAV: 6 -0.755507865661E+04 0.33755E-03 -0.88304E-03 5240 0.628E-02 0.117E-01
DAV: 7 -0.755507851440E+04 0.14221E-03 -0.14219E-03 5240 0.341E-02 0.684E-02
DAV: 8 -0.755507846163E+04 0.52771E-04 -0.58421E-04 5496 0.186E-02 0.410E-02
DAV: 9 -0.755507840544E+04 0.56191E-04 -0.15362E-04 5552 0.137E-02 0.236E-02
DAV: 10 -0.755507834856E+04 0.56874E-04 -0.50005E-05 5280 0.145E-02 0.141E-02
DAV: 11 -0.755507831354E+04 0.35018E-04 -0.80814E-05 5584 0.129E-02 0.103E-02
DAV: 12 -0.755507829103E+04 0.22516E-04 -0.36371E-05 4984 0.105E-02 0.844E-03
DAV: 13 -0.755507826764E+04 0.23390E-04 -0.32627E-06 3816 0.119E-02 0.524E-03
DAV: 14 -0.755507825899E+04 0.86470E-05 -0.40032E-05 4776 0.968E-03
710 F= -.75550783E+04 E0= -.75551308E+04 d E =-.219947E-01
trial-energy change: -0.021995 1 .order -0.021634 -0.034000 -0.009269
step: 0.4007(harm= 0.4125) dis= 0.01857 next Energy= -7555.079828 (dE=-0.236E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755507012189E+04 0.81458E-02 -0.75326E+00 4544 0.198E+00 0.601E-01
DAV: 2 -0.755508103780E+04 -0.10916E-01 -0.14523E-01 4912 0.245E-01 0.389E-01
DAV: 3 -0.755508027867E+04 0.75914E-03 -0.45205E-03 5392 0.591E-02 0.243E-01
DAV: 4 -0.755508091428E+04 -0.63561E-03 -0.62842E-03 5768 0.645E-02 0.225E-01
DAV: 5 -0.755507998703E+04 0.92725E-03 -0.21319E-03 5344 0.455E-02 0.523E-02
DAV: 6 -0.755508005345E+04 -0.66418E-04 -0.62521E-04 5232 0.195E-02 0.430E-02
DAV: 7 -0.755508002425E+04 0.29197E-04 -0.13905E-04 5144 0.106E-02 0.200E-02
DAV: 8 -0.755508002110E+04 0.31469E-05 -0.38251E-05 4712 0.470E-03 0.113E-02
DAV: 9 -0.755508001945E+04 0.16586E-05 -0.13130E-05 2840 0.326E-03 0.738E-03
DAV: 10 -0.755508001791E+04 0.15382E-05 -0.70607E-06 2888 0.239E-03
711 F= -.75550800E+04 E0= -.75551333E+04 d E =-.237536E-01
curvature: -16.15 expect dE=-0.179E+01 dE for cont linesearch -0.227E-04
trial: gam= 0.86369 g(F)= 0.111E+00 g(S)= 0.000E+00 ort = 0.355E-02 (trialstep = 0.320E+00)
search vector abs. value= 0.681E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755502422774E+04 0.55792E-01 -0.58009E+01 4544 0.549E+00 0.167E+00
DAV: 2 -0.755510918274E+04 -0.84955E-01 -0.11266E+00 4896 0.683E-01 0.108E+00
DAV: 3 -0.755510239101E+04 0.67917E-02 -0.38916E-02 5392 0.157E-01 0.636E-01
DAV: 4 -0.755510611617E+04 -0.37252E-02 -0.71513E-02 5488 0.169E-01 0.470E-01
DAV: 5 -0.755510132172E+04 0.47944E-02 -0.10877E-02 5320 0.117E-01 0.170E-01
DAV: 6 -0.755510133371E+04 -0.11993E-04 -0.31437E-03 5288 0.541E-02 0.112E-01
DAV: 7 -0.755510117054E+04 0.16318E-03 -0.11351E-03 5032 0.292E-02 0.549E-02
DAV: 8 -0.755510115307E+04 0.17464E-04 -0.49353E-04 5360 0.139E-02 0.349E-02
DAV: 9 -0.755510113975E+04 0.13324E-04 -0.17984E-04 5072 0.773E-03 0.189E-02
DAV: 10 -0.755510113630E+04 0.34504E-05 -0.40693E-05 3616 0.481E-03
712 F= -.75551011E+04 E0= -.75551535E+04 d E =-.211184E-01
trial-energy change: -0.021118 1 .order -0.021040 -0.036524 -0.005555
step: 0.3766(harm= 0.3776) dis= 0.01552 next Energy= -7555.101626 (dE=-0.216E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755509926926E+04 0.18705E-02 -0.18016E+00 4544 0.968E-01 0.294E-01
DAV: 2 -0.755510188899E+04 -0.26197E-02 -0.34918E-02 4888 0.120E-01 0.190E-01
DAV: 3 -0.755510168269E+04 0.20629E-03 -0.88959E-04 5392 0.277E-02 0.112E-01
DAV: 4 -0.755510180343E+04 -0.12073E-03 -0.59901E-04 5560 0.296E-02 0.863E-02
DAV: 5 -0.755510164361E+04 0.15982E-03 -0.28317E-04 5424 0.208E-02 0.243E-02
DAV: 6 -0.755510165177E+04 -0.81569E-05 -0.80855E-05 5192 0.836E-03 0.183E-02
DAV: 7 -0.755510164670E+04 0.50695E-05 -0.21664E-05 3544 0.479E-03 0.955E-03
DAV: 8 -0.755510164594E+04 0.75612E-06 -0.11805E-05 2656 0.241E-03 0.571E-03
DAV: 9 -0.755510164566E+04 0.27925E-06 -0.62838E-06 2504 0.151E-03 0.348E-03
DAV: 10 -0.755510164544E+04 0.21589E-06 -0.17834E-06 2488 0.103E-03
713 F= -.75551016E+04 E0= -.75551538E+04 d E =-.216275E-01
curvature: -11.26 expect dE=-0.117E+01 dE for cont linesearch -0.105E-06
trial: gam= 0.98042 g(F)= 0.104E+00 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.331E+00)
search vector abs. value= 0.665E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755504180508E+04 0.59841E-01 -0.60921E+01 4544 0.563E+00 0.171E+00
DAV: 2 -0.755513101666E+04 -0.89212E-01 -0.11798E+00 4920 0.696E-01 0.109E+00
DAV: 3 -0.755512356041E+04 0.74562E-02 -0.28949E-02 5400 0.150E-01 0.622E-01
DAV: 4 -0.755512499023E+04 -0.14298E-02 -0.45740E-02 5240 0.138E-01 0.333E-01
DAV: 5 -0.755512307531E+04 0.19149E-02 -0.38086E-02 5184 0.945E-02 0.143E-01
DAV: 6 -0.755512289881E+04 0.17651E-03 -0.15885E-03 4992 0.386E-02 0.700E-02
DAV: 7 -0.755512289941E+04 -0.60804E-06 -0.85385E-04 5464 0.205E-02 0.532E-02
DAV: 8 -0.755512285953E+04 0.39882E-04 -0.22732E-04 5176 0.112E-02 0.281E-02
DAV: 9 -0.755512285082E+04 0.87100E-05 -0.39738E-05 4688 0.722E-03 0.137E-02
DAV: 10 -0.755512284783E+04 0.29959E-05 -0.32358E-05 3560 0.527E-03
714 F= -.75551228E+04 E0= -.75551736E+04 d E =-.212024E-01
trial-energy change: -0.021202 1 .order -0.021041 -0.034400 -0.007682
step: 0.4225(harm= 0.4268) dis= 0.01751 next Energy= -7555.123907 (dE=-0.223E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755511790594E+04 0.49449E-02 -0.46015E+00 4544 0.155E+00 0.470E-01
DAV: 2 -0.755512458349E+04 -0.66776E-02 -0.88873E-02 4920 0.191E-01 0.301E-01
DAV: 3 -0.755512402735E+04 0.55614E-03 -0.21890E-03 5384 0.415E-02 0.170E-01
DAV: 4 -0.755512411944E+04 -0.92081E-04 -0.14132E-03 5320 0.384E-02 0.889E-02
DAV: 5 -0.755512397964E+04 0.13980E-03 -0.59907E-04 5272 0.259E-02 0.393E-02
DAV: 6 -0.755512396131E+04 0.18330E-04 -0.11478E-04 5144 0.115E-02 0.203E-02
DAV: 7 -0.755512395570E+04 0.56065E-05 -0.62225E-05 5184 0.692E-03 0.161E-02
DAV: 8 -0.755512394668E+04 0.90268E-05 -0.16886E-05 3256 0.479E-03 0.932E-03
DAV: 9 -0.755512393384E+04 0.12836E-04 -0.46224E-06 3632 0.613E-03 0.698E-03
DAV: 10 -0.755512393006E+04 0.37836E-05 -0.17241E-05 3768 0.342E-03
715 F= -.75551239E+04 E0= -.75551733E+04 d E =-.222846E-01
curvature: -13.64 expect dE=-0.148E+01 dE for cont linesearch -0.349E-05
trial: gam= 1.00613 g(F)= 0.108E+00 g(S)= 0.000E+00 ort = 0.130E-02 (trialstep = 0.340E+00)
search vector abs. value= 0.684E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755506011907E+04 0.63815E-01 -0.65680E+01 4544 0.584E+00 0.178E+00
DAV: 2 -0.755515657208E+04 -0.96453E-01 -0.12854E+00 4904 0.729E-01 0.116E+00
DAV: 3 -0.755515012806E+04 0.64440E-02 -0.89402E-02 5472 0.191E-01 0.742E-01
DAV: 4 -0.755515191712E+04 -0.17891E-02 -0.13157E-01 5520 0.187E-01 0.526E-01
DAV: 5 -0.755514691482E+04 0.50023E-02 -0.19274E-02 5088 0.114E-01 0.141E-01
DAV: 6 -0.755514712585E+04 -0.21103E-03 -0.72952E-03 5304 0.544E-02 0.112E-01
DAV: 7 -0.755514697546E+04 0.15039E-03 -0.14591E-03 5112 0.253E-02 0.578E-02
DAV: 8 -0.755514694593E+04 0.29535E-04 -0.22753E-04 5240 0.130E-02 0.357E-02
DAV: 9 -0.755514693956E+04 0.63689E-05 -0.52626E-05 5408 0.994E-03 0.264E-02
DAV: 10 -0.755514692612E+04 0.13441E-04 -0.27315E-05 3952 0.708E-03 0.112E-02
DAV: 11 -0.755514692274E+04 0.33812E-05 -0.16560E-05 3608 0.429E-03
716 F= -.75551469E+04 E0= -.75551987E+04 d E =-.229927E-01
trial-energy change: -0.022993 1 .order -0.023009 -0.037224 -0.008793
step: 0.4449(harm= 0.4449) dis= 0.01892 next Energy= -7555.148298 (dE=-0.244E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755514005505E+04 0.68711E-02 -0.62825E+00 4544 0.181E+00 0.550E-01
DAV: 2 -0.755514921797E+04 -0.91629E-02 -0.12161E-01 4920 0.225E-01 0.358E-01
DAV: 3 -0.755514864992E+04 0.56805E-03 -0.68132E-03 5480 0.601E-02 0.233E-01
DAV: 4 -0.755514881662E+04 -0.16669E-03 -0.86014E-03 5520 0.587E-02 0.180E-01
DAV: 5 -0.755514828543E+04 0.53118E-03 -0.21744E-03 5136 0.372E-02 0.383E-02
DAV: 6 -0.755514832503E+04 -0.39595E-04 -0.34868E-04 5168 0.153E-02 0.350E-02
DAV: 7 -0.755514830634E+04 0.18693E-04 -0.55560E-05 5160 0.850E-03 0.186E-02
DAV: 8 -0.755514830244E+04 0.38955E-05 -0.20824E-05 3680 0.402E-03 0.972E-03
DAV: 9 -0.755514830077E+04 0.16687E-05 -0.70811E-06 3104 0.272E-03 0.351E-03
DAV: 10 -0.755514830032E+04 0.44733E-06 -0.32530E-06 2672 0.193E-03
717 F= -.75551483E+04 E0= -.75552010E+04 d E =-.243703E-01
curvature: -13.89 expect dE=-0.173E+01 dE for cont linesearch -0.290E-06
trial: gam= 1.16097 g(F)= 0.125E+00 g(S)= 0.000E+00 ort = 0.378E-03 (trialstep = 0.264E+00)
search vector abs. value= 0.935E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755509810449E+04 0.50196E-01 -0.54095E+01 4544 0.531E+00 0.162E+00
DAV: 2 -0.755517750188E+04 -0.79397E-01 -0.10544E+00 4864 0.659E-01 0.104E+00
DAV: 3 -0.755517153275E+04 0.59691E-02 -0.35734E-02 5416 0.153E-01 0.637E-01
DAV: 4 -0.755517608854E+04 -0.45558E-02 -0.64506E-02 5784 0.167E-01 0.550E-01
DAV: 5 -0.755517032913E+04 0.57594E-02 -0.11144E-02 5288 0.118E-01 0.196E-01
DAV: 6 -0.755517018492E+04 0.14421E-03 -0.69250E-03 5176 0.568E-02 0.104E-01
DAV: 7 -0.755517009990E+04 0.85024E-04 -0.10521E-03 5112 0.288E-02 0.564E-02
DAV: 8 -0.755517008491E+04 0.14989E-04 -0.35282E-04 5376 0.147E-02 0.342E-02
DAV: 9 -0.755517006884E+04 0.16068E-04 -0.83061E-05 5112 0.817E-03 0.177E-02
DAV: 10 -0.755517006674E+04 0.21025E-05 -0.26636E-05 3696 0.477E-03
718 F= -.75551701E+04 E0= -.75552226E+04 d E =-.217664E-01
trial-energy change: -0.021766 1 .order -0.021707 -0.033025 -0.010389
step: 0.3827(harm= 0.3854) dis= 0.01908 next Energy= -7555.172403 (dE=-0.241E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755515810172E+04 0.11967E-01 -0.10894E+01 4544 0.238E+00 0.724E-01
DAV: 2 -0.755517401430E+04 -0.15913E-01 -0.21182E-01 4864 0.296E-01 0.468E-01
DAV: 3 -0.755517284592E+04 0.11684E-02 -0.64989E-03 5376 0.690E-02 0.286E-01
DAV: 4 -0.755517382812E+04 -0.98219E-03 -0.96627E-03 5736 0.752E-02 0.268E-01
DAV: 5 -0.755517249749E+04 0.13306E-02 -0.30180E-03 5392 0.542E-02 0.667E-02
DAV: 6 -0.755517257991E+04 -0.82416E-04 -0.10074E-03 5184 0.235E-02 0.499E-02
DAV: 7 -0.755517254587E+04 0.34037E-04 -0.20700E-04 5128 0.123E-02 0.238E-02
DAV: 8 -0.755517254259E+04 0.32818E-05 -0.55043E-05 5048 0.604E-03 0.143E-02
DAV: 9 -0.755517254028E+04 0.23143E-05 -0.15778E-05 3008 0.361E-03 0.819E-03
DAV: 10 -0.755517253945E+04 0.82343E-06 -0.60392E-06 2632 0.233E-03
719 F= -.75551725E+04 E0= -.75552249E+04 d E =-.242391E-01
curvature: -14.39 expect dE=-0.161E+01 dE for cont linesearch -0.226E-05
trial: gam= 0.88493 g(F)= 0.112E+00 g(S)= 0.000E+00 ort = 0.121E-02 (trialstep = 0.288E+00)
search vector abs. value= 0.743E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755512609971E+04 0.46441E-01 -0.51307E+01 4544 0.517E+00 0.157E+00
DAV: 2 -0.755520094561E+04 -0.74846E-01 -0.99285E-01 4856 0.640E-01 0.101E+00
DAV: 3 -0.755519484983E+04 0.60958E-02 -0.25370E-02 5392 0.140E-01 0.577E-01
DAV: 4 -0.755519639158E+04 -0.15418E-02 -0.37604E-02 5288 0.137E-01 0.307E-01
DAV: 5 -0.755519428812E+04 0.21035E-02 -0.16445E-02 5248 0.880E-02 0.119E-01
DAV: 6 -0.755519428663E+04 0.14901E-05 -0.16315E-03 5248 0.379E-02 0.805E-02
DAV: 7 -0.755519422127E+04 0.65353E-04 -0.51257E-04 5224 0.228E-02 0.473E-02
DAV: 8 -0.755519420112E+04 0.20150E-04 -0.19004E-04 5136 0.111E-02 0.293E-02
DAV: 9 -0.755519419380E+04 0.73195E-05 -0.12111E-04 4336 0.651E-03 0.178E-02
DAV: 10 -0.755519418996E+04 0.38458E-05 -0.39226E-05 3304 0.438E-03
720 F= -.75551942E+04 E0= -.75552455E+04 d E =-.216505E-01
trial-energy change: -0.021651 1 .order -0.021482 -0.032503 -0.010461
step: 0.4160(harm= 0.4244) dis= 0.01845 next Energy= -7555.196533 (dE=-0.240E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755518330405E+04 0.10890E-01 -0.10166E+01 4544 0.230E+00 0.697E-01
DAV: 2 -0.755519805628E+04 -0.14752E-01 -0.19625E-01 4856 0.285E-01 0.447E-01
DAV: 3 -0.755519686450E+04 0.11918E-02 -0.49724E-03 5392 0.623E-02 0.255E-01
DAV: 4 -0.755519715700E+04 -0.29250E-03 -0.64519E-03 5256 0.598E-02 0.138E-01
DAV: 5 -0.755519676646E+04 0.39054E-03 -0.37844E-03 5216 0.390E-02 0.538E-02
DAV: 6 -0.755519675590E+04 0.10563E-04 -0.33377E-04 5168 0.164E-02 0.328E-02
DAV: 7 -0.755519674707E+04 0.88234E-05 -0.11440E-04 5272 0.960E-03 0.201E-02
DAV: 8 -0.755519674296E+04 0.41156E-05 -0.22677E-05 3448 0.484E-03 0.127E-02
DAV: 9 -0.755519674194E+04 0.10123E-05 -0.21239E-05 2816 0.305E-03 0.863E-03
DAV: 10 -0.755519674084E+04 0.11038E-05 -0.87765E-06 2560 0.211E-03
721 F= -.75551967E+04 E0= -.75552476E+04 d E =-.242014E-01
curvature: -13.91 expect dE=-0.151E+01 dE for cont linesearch -0.111E-04
trial: gam= 0.96818 g(F)= 0.109E+00 g(S)= 0.000E+00 ort = 0.243E-02 (trialstep = 0.313E+00)
search vector abs. value= 0.708E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755514046861E+04 0.56273E-01 -0.58172E+01 4544 0.551E+00 0.167E+00
DAV: 2 -0.755522614806E+04 -0.85679E-01 -0.11329E+00 4864 0.685E-01 0.108E+00
DAV: 3 -0.755521969055E+04 0.64575E-02 -0.44315E-02 5416 0.163E-01 0.644E-01
DAV: 4 -0.755522331241E+04 -0.36219E-02 -0.10062E-01 5488 0.170E-01 0.519E-01
DAV: 5 -0.755521802334E+04 0.52891E-02 -0.65432E-02 5344 0.124E-01 0.131E-01
DAV: 6 -0.755521822449E+04 -0.20115E-03 -0.27475E-03 4992 0.431E-02 0.856E-02
DAV: 7 -0.755521817071E+04 0.53782E-04 -0.64306E-04 5496 0.225E-02 0.588E-02
DAV: 8 -0.755521812228E+04 0.48424E-04 -0.18547E-04 5104 0.122E-02 0.301E-02
DAV: 9 -0.755521811469E+04 0.75977E-05 -0.74438E-05 5224 0.679E-03 0.114E-02
DAV: 10 -0.755521811466E+04 0.24040E-07 -0.26001E-05 3424 0.366E-03
722 F= -.75552181E+04 E0= -.75552696E+04 d E =-.213738E-01
trial-energy change: -0.021374 1 .order -0.021344 -0.034770 -0.007918
step: 0.4059(harm= 0.4059) dis= 0.01750 next Energy= -7555.219252 (dE=-0.225E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755521254920E+04 0.55655E-02 -0.50587E+00 4544 0.162E+00 0.492E-01
DAV: 2 -0.755521995495E+04 -0.74057E-02 -0.98166E-02 4864 0.202E-01 0.318E-01
DAV: 3 -0.755521940778E+04 0.54717E-03 -0.26643E-03 5400 0.482E-02 0.190E-01
DAV: 4 -0.755521974418E+04 -0.33640E-03 -0.45527E-03 5496 0.510E-02 0.154E-01
DAV: 5 -0.755521925728E+04 0.48690E-03 -0.31666E-03 5320 0.364E-02 0.370E-02
DAV: 6 -0.755521928417E+04 -0.26891E-04 -0.25440E-04 5152 0.132E-02 0.288E-02
DAV: 7 -0.755521927380E+04 0.10373E-04 -0.49909E-05 4888 0.730E-03 0.170E-02
DAV: 8 -0.755521927043E+04 0.33680E-05 -0.21859E-05 3192 0.376E-03 0.968E-03
DAV: 9 -0.755521926981E+04 0.61511E-06 -0.15090E-05 2624 0.251E-03 0.596E-03
DAV: 10 -0.755521926928E+04 0.53656E-06 -0.61173E-06 2536 0.164E-03
723 F= -.75552193E+04 E0= -.75552710E+04 d E =-.225284E-01
curvature: -12.95 expect dE=-0.139E+01 dE for cont linesearch -0.648E-06
trial: gam= 1.02650 g(F)= 0.108E+00 g(S)= 0.000E+00 ort =-0.595E-03 (trialstep = 0.311E+00)
search vector abs. value= 0.757E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755515866177E+04 0.60608E-01 -0.60903E+01 4544 0.563E+00 0.171E+00
DAV: 2 -0.755524815684E+04 -0.89495E-01 -0.11881E+00 4880 0.702E-01 0.111E+00
DAV: 3 -0.755524181254E+04 0.63443E-02 -0.64571E-02 5432 0.174E-01 0.685E-01
DAV: 4 -0.755524503087E+04 -0.32183E-02 -0.11191E-01 5584 0.178E-01 0.519E-01
DAV: 5 -0.755523960228E+04 0.54286E-02 -0.31345E-02 5272 0.117E-01 0.136E-01
DAV: 6 -0.755523992296E+04 -0.32068E-03 -0.52450E-03 5288 0.532E-02 0.132E-01
DAV: 7 -0.755523969253E+04 0.23043E-03 -0.11630E-03 5152 0.281E-02 0.595E-02
DAV: 8 -0.755523967485E+04 0.17686E-04 -0.26318E-04 5240 0.140E-02 0.388E-02
DAV: 9 -0.755523965923E+04 0.15618E-04 -0.11899E-04 5288 0.950E-03 0.223E-02
DAV: 10 -0.755523965407E+04 0.51549E-05 -0.43748E-05 3976 0.534E-03
724 F= -.75552397E+04 E0= -.75552922E+04 d E =-.203848E-01
trial-energy change: -0.020385 1 .order -0.020158 -0.033234 -0.007082
step: 0.3895(harm= 0.3947) dis= 0.01730 next Energy= -7555.240558 (dE=-0.213E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755523548558E+04 0.41736E-02 -0.39358E+00 4544 0.143E+00 0.435E-01
DAV: 2 -0.755524123445E+04 -0.57489E-02 -0.76316E-02 4888 0.178E-01 0.282E-01
DAV: 3 -0.755524084614E+04 0.38831E-03 -0.26302E-03 5440 0.447E-02 0.176E-01
DAV: 4 -0.755524106926E+04 -0.22313E-03 -0.32837E-03 5608 0.462E-02 0.145E-01
DAV: 5 -0.755524067796E+04 0.39130E-03 -0.13863E-03 5256 0.305E-02 0.303E-02
DAV: 6 -0.755524070329E+04 -0.25328E-04 -0.21708E-04 5192 0.116E-02 0.256E-02
DAV: 7 -0.755524069470E+04 0.85906E-05 -0.33589E-05 4328 0.635E-03 0.149E-02
DAV: 8 -0.755524069214E+04 0.25532E-05 -0.11283E-05 3048 0.321E-03 0.784E-03
DAV: 9 -0.755524069151E+04 0.63842E-06 -0.60691E-06 2624 0.211E-03 0.332E-03
DAV: 10 -0.755524069138E+04 0.12718E-06 -0.29610E-06 2536 0.134E-03
725 F= -.75552407E+04 E0= -.75552935E+04 d E =-.214221E-01
curvature: -13.90 expect dE=-0.142E+01 dE for cont linesearch -0.938E-05
trial: gam= 0.89273 g(F)= 0.102E+00 g(S)= 0.000E+00 ort = 0.226E-02 (trialstep = 0.326E+00)
search vector abs. value= 0.614E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755518868610E+04 0.52005E-01 -0.54634E+01 4544 0.534E+00 0.162E+00
DAV: 2 -0.755526894416E+04 -0.80258E-01 -0.10657E+00 4896 0.664E-01 0.104E+00
DAV: 3 -0.755526283851E+04 0.61056E-02 -0.35611E-02 5432 0.153E-01 0.623E-01
DAV: 4 -0.755526730307E+04 -0.44646E-02 -0.43341E-02 5568 0.166E-01 0.560E-01
DAV: 5 -0.755526160943E+04 0.56936E-02 -0.87679E-03 5296 0.124E-01 0.168E-01
DAV: 6 -0.755526176595E+04 -0.15652E-03 -0.49463E-03 5128 0.528E-02 0.968E-02
DAV: 7 -0.755526165263E+04 0.11331E-03 -0.10697E-03 5040 0.259E-02 0.474E-02
DAV: 8 -0.755526163531E+04 0.17320E-04 -0.21134E-04 5360 0.109E-02 0.260E-02
DAV: 9 -0.755526163491E+04 0.40646E-06 -0.63794E-05 4360 0.688E-03 0.194E-02
DAV: 10 -0.755526162871E+04 0.62025E-05 -0.37564E-05 3400 0.487E-03
726 F= -.75552616E+04 E0= -.75553132E+04 d E =-.209373E-01
trial-energy change: -0.020937 1 .order -0.020794 -0.033955 -0.007633
step: 0.4173(harm= 0.4210) dis= 0.01660 next Energy= -7555.262694 (dE=-0.220E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755525716803E+04 0.44669E-02 -0.42356E+00 4544 0.149E+00 0.451E-01
DAV: 2 -0.755526335611E+04 -0.61881E-02 -0.82435E-02 4904 0.185E-01 0.291E-01
DAV: 3 -0.755526288628E+04 0.46982E-03 -0.23507E-03 5432 0.425E-02 0.173E-01
DAV: 4 -0.755526323454E+04 -0.34826E-03 -0.20869E-03 5584 0.461E-02 0.157E-01
DAV: 5 -0.755526278051E+04 0.45404E-03 -0.83301E-04 5368 0.341E-02 0.420E-02
DAV: 6 -0.755526280570E+04 -0.25191E-04 -0.27903E-04 5104 0.137E-02 0.260E-02
DAV: 7 -0.755526279621E+04 0.94823E-05 -0.71532E-05 4992 0.705E-03 0.132E-02
DAV: 8 -0.755526279466E+04 0.15589E-05 -0.14761E-05 3136 0.317E-03 0.798E-03
DAV: 9 -0.755526279449E+04 0.16351E-06 -0.87482E-06 2672 0.238E-03 0.627E-03
DAV: 10 -0.755526279371E+04 0.77963E-06 -0.38138E-06 2552 0.159E-03
727 F= -.75552628E+04 E0= -.75553140E+04 d E =-.221023E-01
curvature: -12.40 expect dE=-0.129E+01 dE for cont linesearch -0.330E-05
trial: gam= 1.04520 g(F)= 0.104E+00 g(S)= 0.000E+00 ort = 0.128E-02 (trialstep = 0.310E+00)
search vector abs. value= 0.681E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755520881203E+04 0.53982E-01 -0.54991E+01 4544 0.535E+00 0.162E+00
DAV: 2 -0.755528995957E+04 -0.81148E-01 -0.10738E+00 4872 0.665E-01 0.104E+00
DAV: 3 -0.755528339457E+04 0.65650E-02 -0.27654E-02 5368 0.142E-01 0.593E-01
DAV: 4 -0.755528385823E+04 -0.46366E-03 -0.23940E-02 5144 0.119E-01 0.249E-01
DAV: 5 -0.755528315275E+04 0.70548E-03 -0.11698E-02 5264 0.699E-02 0.147E-01
DAV: 6 -0.755528293274E+04 0.22001E-03 -0.16610E-03 4976 0.370E-02 0.695E-02
DAV: 7 -0.755528291762E+04 0.15119E-04 -0.48840E-04 5248 0.208E-02 0.452E-02
DAV: 8 -0.755528289265E+04 0.24975E-04 -0.13027E-04 5184 0.111E-02 0.252E-02
DAV: 9 -0.755528288956E+04 0.30836E-05 -0.40589E-05 4704 0.673E-03 0.155E-02
DAV: 10 -0.755528288567E+04 0.38944E-05 -0.22557E-05 3200 0.441E-03
728 F= -.75552829E+04 E0= -.75553341E+04 d E =-.200920E-01
trial-energy change: -0.020092 1 .order -0.019932 -0.032709 -0.007154
step: 0.3934(harm= 0.3974) dis= 0.01636 next Energy= -7555.283845 (dE=-0.211E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755527870015E+04 0.41894E-02 -0.39271E+00 4544 0.143E+00 0.434E-01
DAV: 2 -0.755528445011E+04 -0.57500E-02 -0.76433E-02 4872 0.178E-01 0.278E-01
DAV: 3 -0.755528398854E+04 0.46157E-03 -0.19803E-03 5360 0.379E-02 0.157E-01
DAV: 4 -0.755528402010E+04 -0.31559E-04 -0.15647E-03 5224 0.316E-02 0.670E-02
DAV: 5 -0.755528397747E+04 0.42629E-04 -0.79437E-04 5248 0.187E-02 0.414E-02
DAV: 6 -0.755528395724E+04 0.20234E-04 -0.10277E-04 4912 0.993E-03 0.183E-02
DAV: 7 -0.755528395666E+04 0.57544E-06 -0.36243E-05 3992 0.562E-03 0.124E-02
DAV: 8 -0.755528395466E+04 0.19982E-05 -0.90913E-06 2808 0.311E-03 0.673E-03
DAV: 9 -0.755528395449E+04 0.17427E-06 -0.33800E-06 2520 0.189E-03 0.433E-03
DAV: 10 -0.755528395416E+04 0.33033E-06 -0.18250E-06 2464 0.126E-03
729 F= -.75552840E+04 E0= -.75553352E+04 d E =-.211604E-01
curvature: -12.82 expect dE=-0.131E+01 dE for cont linesearch -0.547E-05
trial: gam= 0.96571 g(F)= 0.102E+00 g(S)= 0.000E+00 ort = 0.171E-02 (trialstep = 0.327E+00)
search vector abs. value= 0.646E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755522748960E+04 0.56465E-01 -0.57793E+01 4544 0.549E+00 0.167E+00
DAV: 2 -0.755531282015E+04 -0.85331E-01 -0.11346E+00 4904 0.686E-01 0.108E+00
DAV: 3 -0.755530705133E+04 0.57688E-02 -0.62274E-02 5432 0.174E-01 0.667E-01
DAV: 4 -0.755530965520E+04 -0.26039E-02 -0.11326E-01 5440 0.176E-01 0.530E-01
DAV: 5 -0.755530472283E+04 0.49324E-02 -0.67697E-02 5184 0.127E-01 0.133E-01
DAV: 6 -0.755530498310E+04 -0.26027E-03 -0.30774E-03 4992 0.471E-02 0.103E-01
DAV: 7 -0.755530484650E+04 0.13660E-03 -0.67398E-04 5424 0.247E-02 0.583E-02
DAV: 8 -0.755530480655E+04 0.39955E-04 -0.24166E-04 5088 0.121E-02 0.320E-02
DAV: 9 -0.755530479919E+04 0.73599E-05 -0.12527E-04 5416 0.756E-03 0.174E-02
DAV: 10 -0.755530479520E+04 0.39905E-05 -0.55403E-05 3536 0.524E-03
730 F= -.75553048E+04 E0= -.75553572E+04 d E =-.208410E-01
trial-energy change: -0.020841 1 .order -0.020720 -0.033857 -0.007584
step: 0.4183(harm= 0.4215) dis= 0.01668 next Energy= -7555.305855 (dE=-0.219E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755529995240E+04 0.48468E-02 -0.44944E+00 4544 0.153E+00 0.465E-01
DAV: 2 -0.755530655006E+04 -0.65977E-02 -0.87348E-02 4896 0.191E-01 0.301E-01
DAV: 3 -0.755530611718E+04 0.43289E-03 -0.25754E-03 5432 0.487E-02 0.187E-01
DAV: 4 -0.755530634552E+04 -0.22834E-03 -0.31398E-03 5424 0.504E-02 0.151E-01
DAV: 5 -0.755530592226E+04 0.42326E-03 -0.19730E-03 5208 0.351E-02 0.359E-02
DAV: 6 -0.755530595166E+04 -0.29404E-04 -0.26681E-04 5160 0.139E-02 0.315E-02
DAV: 7 -0.755530593635E+04 0.15314E-04 -0.50446E-05 4704 0.747E-03 0.166E-02
DAV: 8 -0.755530593353E+04 0.28131E-05 -0.26848E-05 3312 0.383E-03 0.100E-02
DAV: 9 -0.755530593239E+04 0.11459E-05 -0.14236E-05 2656 0.254E-03 0.559E-03
DAV: 10 -0.755530593173E+04 0.65478E-06 -0.46708E-06 2816 0.186E-03
731 F= -.75553059E+04 E0= -.75553589E+04 d E =-.219776E-01
curvature: -13.13 expect dE=-0.129E+01 dE for cont linesearch -0.149E-05
trial: gam= 0.97730 g(F)= 0.985E-01 g(S)= 0.000E+00 ort = 0.855E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.627E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755524060699E+04 0.65325E-01 -0.62527E+01 4544 0.571E+00 0.173E+00
DAV: 2 -0.755533365479E+04 -0.93048E-01 -0.12257E+00 4880 0.711E-01 0.111E+00
DAV: 3 -0.755532620102E+04 0.74538E-02 -0.36023E-02 5392 0.159E-01 0.647E-01
DAV: 4 -0.755532921032E+04 -0.30093E-02 -0.67379E-02 5376 0.155E-01 0.433E-01
DAV: 5 -0.755532539055E+04 0.38198E-02 -0.46577E-02 5328 0.110E-01 0.142E-01
DAV: 6 -0.755532543073E+04 -0.40181E-04 -0.23505E-03 5192 0.437E-02 0.103E-01
DAV: 7 -0.755532533578E+04 0.94948E-04 -0.86849E-04 5288 0.254E-02 0.601E-02
DAV: 8 -0.755532528938E+04 0.46404E-04 -0.18306E-04 5032 0.127E-02 0.290E-02
DAV: 9 -0.755532528671E+04 0.26634E-05 -0.93252E-05 5392 0.778E-03 0.168E-02
DAV: 10 -0.755532528251E+04 0.42071E-05 -0.44207E-05 3392 0.495E-03
732 F= -.75553253E+04 E0= -.75553776E+04 d E =-.193508E-01
trial-energy change: -0.019351 1 .order -0.019115 -0.034296 -0.003934
step: 0.3878(harm= 0.3900) dis= 0.01487 next Energy= -7555.325525 (dE=-0.196E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755532429289E+04 0.99382E-03 -0.94857E-01 4560 0.703E-01 0.213E-01
DAV: 2 -0.755532569072E+04 -0.13978E-02 -0.18507E-02 4896 0.874E-02 0.137E-01
DAV: 3 -0.755532558082E+04 0.10990E-03 -0.45869E-04 5392 0.197E-02 0.794E-02
DAV: 4 -0.755532563054E+04 -0.49712E-04 -0.41972E-04 5456 0.195E-02 0.548E-02
DAV: 5 -0.755532556673E+04 0.63803E-04 -0.22643E-04 5336 0.135E-02 0.160E-02
DAV: 6 -0.755532556727E+04 -0.53542E-06 -0.35760E-05 4336 0.468E-03 0.877E-03
DAV: 7 -0.755532556667E+04 0.59459E-06 -0.97636E-06 2736 0.248E-03 0.537E-03
DAV: 8 -0.755532556650E+04 0.17293E-06 -0.33882E-06 2520 0.155E-03 0.415E-03
DAV: 9 -0.755532556622E+04 0.27911E-06 -0.76237E-07 2512 0.113E-03 0.215E-03
DAV: 10 -0.755532556613E+04 0.96101E-07 -0.62433E-07 2472 0.741E-04
733 F= -.75553256E+04 E0= -.75553778E+04 d E =-.196344E-01
curvature: -12.27 expect dE=-0.117E+01 dE for cont linesearch -0.279E-05
trial: gam= 0.96139 g(F)= 0.956E-01 g(S)= 0.000E+00 ort = 0.119E-02 (trialstep = 0.354E+00)
search vector abs. value= 0.589E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755526164779E+04 0.63918E-01 -0.61677E+01 4544 0.567E+00 0.172E+00
DAV: 2 -0.755535295143E+04 -0.91304E-01 -0.12067E+00 4896 0.706E-01 0.110E+00
DAV: 3 -0.755534564559E+04 0.73058E-02 -0.31756E-02 5376 0.153E-01 0.635E-01
DAV: 4 -0.755534791091E+04 -0.22653E-02 -0.32988E-02 5336 0.145E-01 0.407E-01
DAV: 5 -0.755534512727E+04 0.27836E-02 -0.11026E-02 5232 0.994E-02 0.164E-01
DAV: 6 -0.755534503935E+04 0.87916E-04 -0.25432E-03 5048 0.472E-02 0.946E-02
DAV: 7 -0.755534495064E+04 0.88708E-04 -0.12194E-03 5144 0.254E-02 0.467E-02
DAV: 8 -0.755534493441E+04 0.16234E-04 -0.22708E-04 5352 0.119E-02 0.293E-02
DAV: 9 -0.755534492905E+04 0.53615E-05 -0.54899E-05 4880 0.785E-03 0.193E-02
DAV: 10 -0.755534492254E+04 0.65131E-05 -0.23349E-05 3440 0.523E-03
734 F= -.75553449E+04 E0= -.75553963E+04 d E =-.193564E-01
trial-energy change: -0.019356 1 .order -0.019152 -0.034230 -0.004074
step: 0.3995(harm= 0.4016) dis= 0.01462 next Energy= -7555.345186 (dE=-0.196E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755534387866E+04 0.10504E-02 -0.10293E+00 4560 0.733E-01 0.222E-01
DAV: 2 -0.755534538546E+04 -0.15068E-02 -0.20053E-02 4912 0.911E-02 0.142E-01
DAV: 3 -0.755534526516E+04 0.12029E-03 -0.53763E-04 5400 0.198E-02 0.813E-02
DAV: 4 -0.755534530174E+04 -0.36573E-04 -0.50363E-04 5376 0.185E-02 0.538E-02
DAV: 5 -0.755534525589E+04 0.45846E-04 -0.23827E-04 5224 0.126E-02 0.210E-02
DAV: 6 -0.755534525446E+04 0.14331E-05 -0.29230E-05 4080 0.575E-03 0.112E-02
DAV: 7 -0.755534525318E+04 0.12814E-05 -0.18412E-05 2968 0.330E-03 0.597E-03
DAV: 8 -0.755534525280E+04 0.37442E-06 -0.43900E-06 2528 0.167E-03 0.350E-03
DAV: 9 -0.755534525273E+04 0.70228E-07 -0.12825E-06 2480 0.112E-03 0.265E-03
DAV: 10 -0.755534525252E+04 0.21630E-06 -0.51792E-07 2464 0.894E-04
735 F= -.75553453E+04 E0= -.75553964E+04 d E =-.196864E-01
curvature: -12.20 expect dE=-0.110E+01 dE for cont linesearch -0.502E-05
trial: gam= 0.94043 g(F)= 0.905E-01 g(S)= 0.000E+00 ort = 0.156E-02 (trialstep = 0.363E+00)
search vector abs. value= 0.530E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755528543070E+04 0.59822E-01 -0.58394E+01 4544 0.552E+00 0.168E+00
DAV: 2 -0.755537187849E+04 -0.86448E-01 -0.11446E+00 4912 0.690E-01 0.108E+00
DAV: 3 -0.755536539545E+04 0.64830E-02 -0.45215E-02 5400 0.159E-01 0.642E-01
DAV: 4 -0.755536908261E+04 -0.36872E-02 -0.90510E-02 5544 0.164E-01 0.483E-01
DAV: 5 -0.755536410308E+04 0.49795E-02 -0.37259E-02 5384 0.112E-01 0.142E-01
DAV: 6 -0.755536429818E+04 -0.19511E-03 -0.41840E-03 5272 0.498E-02 0.124E-01
DAV: 7 -0.755536410812E+04 0.19007E-03 -0.10176E-03 5064 0.282E-02 0.588E-02
DAV: 8 -0.755536408553E+04 0.22583E-04 -0.26305E-04 5304 0.149E-02 0.374E-02
DAV: 9 -0.755536406747E+04 0.18064E-04 -0.10577E-04 5248 0.933E-03 0.207E-02
DAV: 10 -0.755536406188E+04 0.55910E-05 -0.38258E-05 4240 0.543E-03
736 F= -.75553641E+04 E0= -.75554167E+04 d E =-.188094E-01
trial-energy change: -0.018809 1 .order -0.018717 -0.033392 -0.004041
step: 0.4119(harm= 0.4129) dis= 0.01452 next Energy= -7555.364334 (dE=-0.191E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755536294266E+04 0.11248E-02 -0.10609E+00 4560 0.744E-01 0.226E-01
DAV: 2 -0.755536449944E+04 -0.15568E-02 -0.20723E-02 4920 0.929E-02 0.145E-01
DAV: 3 -0.755536438608E+04 0.11336E-03 -0.60771E-04 5400 0.217E-02 0.869E-02
DAV: 4 -0.755536446254E+04 -0.76455E-04 -0.72171E-04 5584 0.227E-02 0.737E-02
DAV: 5 -0.755536435448E+04 0.10806E-03 -0.38051E-04 5408 0.155E-02 0.166E-02
DAV: 6 -0.755536435996E+04 -0.54795E-05 -0.50122E-05 4968 0.595E-03 0.130E-02
DAV: 7 -0.755536435794E+04 0.20201E-05 -0.87613E-06 3016 0.341E-03 0.808E-03
DAV: 8 -0.755536435695E+04 0.98432E-06 -0.38078E-06 2608 0.189E-03 0.411E-03
DAV: 9 -0.755536435654E+04 0.41563E-06 -0.21927E-06 2608 0.147E-03 0.227E-03
DAV: 10 -0.755536435639E+04 0.14636E-06 -0.13197E-06 2472 0.891E-04
737 F= -.75553644E+04 E0= -.75554174E+04 d E =-.191039E-01
curvature: -11.89 expect dE=-0.113E+01 dE for cont linesearch -0.877E-06
trial: gam= 1.06417 g(F)= 0.952E-01 g(S)= 0.000E+00 ort = 0.625E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.610E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755531158242E+04 0.52774E-01 -0.53424E+01 4544 0.528E+00 0.160E+00
DAV: 2 -0.755539051085E+04 -0.78928E-01 -0.10438E+00 4856 0.659E-01 0.103E+00
DAV: 3 -0.755538452586E+04 0.59850E-02 -0.37409E-02 5408 0.154E-01 0.612E-01
DAV: 4 -0.755538807566E+04 -0.35498E-02 -0.84461E-02 5432 0.159E-01 0.486E-01
DAV: 5 -0.755538333906E+04 0.47366E-02 -0.57877E-02 5304 0.117E-01 0.132E-01
DAV: 6 -0.755538354121E+04 -0.20215E-03 -0.24482E-03 5104 0.440E-02 0.108E-01
DAV: 7 -0.755538340215E+04 0.13906E-03 -0.76506E-04 5280 0.247E-02 0.556E-02
DAV: 8 -0.755538336733E+04 0.34825E-04 -0.19071E-04 4992 0.117E-02 0.282E-02
DAV: 9 -0.755538336120E+04 0.61317E-05 -0.62089E-05 5376 0.663E-03 0.114E-02
DAV: 10 -0.755538336070E+04 0.49241E-06 -0.20175E-05 3152 0.384E-03
738 F= -.75553834E+04 E0= -.75554369E+04 d E =-.190043E-01
trial-energy change: -0.019004 1 .order -0.018977 -0.031063 -0.006891
step: 0.4162(harm= 0.4162) dis= 0.01551 next Energy= -7555.384316 (dE=-0.200E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755537854448E+04 0.48167E-02 -0.43418E+00 4544 0.151E+00 0.456E-01
DAV: 2 -0.755538492990E+04 -0.63854E-02 -0.84618E-02 4864 0.188E-01 0.294E-01
DAV: 3 -0.755538444980E+04 0.48010E-03 -0.21509E-03 5416 0.439E-02 0.174E-01
DAV: 4 -0.755538475398E+04 -0.30418E-03 -0.18857E-03 5504 0.460E-02 0.139E-01
DAV: 5 -0.755538434518E+04 0.40880E-03 -0.10221E-03 5320 0.329E-02 0.336E-02
DAV: 6 -0.755538436324E+04 -0.18051E-04 -0.19812E-04 5080 0.115E-02 0.241E-02
DAV: 7 -0.755538435805E+04 0.51879E-05 -0.36029E-05 4440 0.633E-03 0.161E-02
DAV: 8 -0.755538435441E+04 0.36391E-05 -0.14052E-05 3032 0.358E-03 0.852E-03
DAV: 9 -0.755538435391E+04 0.50175E-06 -0.10211E-05 2632 0.227E-03 0.484E-03
DAV: 10 -0.755538435349E+04 0.41298E-06 -0.46788E-06 2536 0.154E-03
739 F= -.75553844E+04 E0= -.75554382E+04 d E =-.199971E-01
curvature: -13.24 expect dE=-0.128E+01 dE for cont linesearch -0.146E-06
trial: gam= 1.01623 g(F)= 0.966E-01 g(S)= 0.000E+00 ort =-0.260E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.640E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755532570916E+04 0.58645E-01 -0.57109E+01 4544 0.546E+00 0.165E+00
DAV: 2 -0.755540988528E+04 -0.84176E-01 -0.11134E+00 4864 0.680E-01 0.106E+00
DAV: 3 -0.755540311970E+04 0.67656E-02 -0.27618E-02 5408 0.148E-01 0.607E-01
DAV: 4 -0.755540522862E+04 -0.21089E-02 -0.54307E-02 5376 0.140E-01 0.370E-01
DAV: 5 -0.755540259030E+04 0.26383E-02 -0.44209E-02 5280 0.990E-02 0.140E-01
DAV: 6 -0.755540252468E+04 0.65616E-04 -0.16044E-03 4968 0.375E-02 0.696E-02
DAV: 7 -0.755540252294E+04 0.17389E-05 -0.62890E-04 5448 0.210E-02 0.544E-02
DAV: 8 -0.755540248055E+04 0.42387E-04 -0.18125E-04 5184 0.120E-02 0.280E-02
DAV: 9 -0.755540247181E+04 0.87424E-05 -0.54491E-05 5072 0.649E-03 0.101E-02
DAV: 10 -0.755540247136E+04 0.45294E-06 -0.20937E-05 3584 0.381E-03
740 F= -.75554025E+04 E0= -.75554552E+04 d E =-.181179E-01
trial-energy change: -0.018118 1 .order -0.018073 -0.031472 -0.004675
step: 0.3835(harm= 0.3835) dis= 0.01453 next Energy= -7555.402834 (dE=-0.185E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755540054655E+04 0.19253E-02 -0.17382E+00 4544 0.952E-01 0.288E-01
DAV: 2 -0.755540308590E+04 -0.25394E-02 -0.33766E-02 4888 0.118E-01 0.185E-01
DAV: 3 -0.755540288267E+04 0.20323E-03 -0.83256E-04 5400 0.259E-02 0.105E-01
DAV: 4 -0.755540293866E+04 -0.55987E-04 -0.50557E-04 5384 0.241E-02 0.610E-02
DAV: 5 -0.755540286783E+04 0.70832E-04 -0.18155E-04 5256 0.168E-02 0.254E-02
DAV: 6 -0.755540286521E+04 0.26154E-05 -0.43531E-05 4656 0.695E-03 0.146E-02
DAV: 7 -0.755540286356E+04 0.16585E-05 -0.19706E-05 3304 0.428E-03 0.979E-03
DAV: 8 -0.755540286195E+04 0.16035E-05 -0.78074E-06 2648 0.238E-03 0.480E-03
DAV: 9 -0.755540286154E+04 0.41322E-06 -0.36841E-06 2752 0.165E-03 0.306E-03
DAV: 10 -0.755540286126E+04 0.27526E-06 -0.20870E-06 2536 0.112E-03
741 F= -.75554029E+04 E0= -.75554552E+04 d E =-.185078E-01
curvature: -12.73 expect dE=-0.111E+01 dE for cont linesearch -0.295E-06
trial: gam= 0.89070 g(F)= 0.872E-01 g(S)= 0.000E+00 ort =-0.385E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.516E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755535324088E+04 0.49621E-01 -0.49532E+01 4544 0.509E+00 0.154E+00
DAV: 2 -0.755542663527E+04 -0.73394E-01 -0.96935E-01 4864 0.636E-01 0.989E-01
DAV: 3 -0.755542107253E+04 0.55627E-02 -0.34567E-02 5376 0.145E-01 0.583E-01
DAV: 4 -0.755542401835E+04 -0.29458E-02 -0.73361E-02 5416 0.149E-01 0.437E-01
DAV: 5 -0.755542012859E+04 0.38898E-02 -0.44542E-02 5352 0.106E-01 0.128E-01
DAV: 6 -0.755542029590E+04 -0.16731E-03 -0.28188E-03 5168 0.434E-02 0.112E-01
DAV: 7 -0.755542014097E+04 0.15492E-03 -0.91023E-04 5160 0.247E-02 0.531E-02
DAV: 8 -0.755542011821E+04 0.22759E-04 -0.18625E-04 5160 0.125E-02 0.308E-02
DAV: 9 -0.755542010946E+04 0.87568E-05 -0.96311E-05 5288 0.833E-03 0.189E-02
DAV: 10 -0.755542010455E+04 0.49035E-05 -0.34543E-05 3576 0.482E-03
742 F= -.75554201E+04 E0= -.75554727E+04 d E =-.172433E-01
trial-energy change: -0.017243 1 .order -0.017062 -0.029358 -0.004765
step: 0.4002(harm= 0.4034) dis= 0.01315 next Energy= -7555.420544 (dE=-0.177E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755541837854E+04 0.17309E-02 -0.16798E+00 4544 0.937E-01 0.283E-01
DAV: 2 -0.755542085262E+04 -0.24741E-02 -0.32772E-02 4896 0.117E-01 0.182E-01
DAV: 3 -0.755542066685E+04 0.18577E-03 -0.90510E-04 5384 0.268E-02 0.107E-01
DAV: 4 -0.755542077314E+04 -0.10629E-03 -0.97271E-04 5528 0.277E-02 0.833E-02
DAV: 5 -0.755542062914E+04 0.14400E-03 -0.51913E-04 5384 0.193E-02 0.198E-02
DAV: 6 -0.755542063435E+04 -0.52121E-05 -0.72371E-05 5008 0.657E-03 0.122E-02
DAV: 7 -0.755542063288E+04 0.14714E-05 -0.15738E-05 3248 0.303E-03 0.673E-03
DAV: 8 -0.755542063266E+04 0.21429E-06 -0.60127E-06 2600 0.194E-03 0.552E-03
DAV: 9 -0.755542063219E+04 0.47273E-06 -0.18715E-06 2528 0.145E-03 0.278E-03
DAV: 10 -0.755542063208E+04 0.11170E-06 -0.80768E-07 2472 0.945E-04
743 F= -.75554206E+04 E0= -.75554734E+04 d E =-.177708E-01
curvature: -11.96 expect dE=-0.109E+01 dE for cont linesearch -0.617E-05
trial: gam= 1.02250 g(F)= 0.910E-01 g(S)= 0.000E+00 ort = 0.163E-02 (trialstep = 0.329E+00)
search vector abs. value= 0.549E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755537187261E+04 0.48760E-01 -0.50010E+01 4544 0.511E+00 0.155E+00
DAV: 2 -0.755544591716E+04 -0.74045E-01 -0.97801E-01 4904 0.638E-01 0.998E-01
DAV: 3 -0.755544039690E+04 0.55203E-02 -0.41350E-02 5416 0.150E-01 0.605E-01
DAV: 4 -0.755544390649E+04 -0.35096E-02 -0.78590E-02 5664 0.157E-01 0.466E-01
DAV: 5 -0.755543905543E+04 0.48511E-02 -0.13347E-02 5352 0.105E-01 0.122E-01
DAV: 6 -0.755543925628E+04 -0.20085E-03 -0.46020E-03 5280 0.452E-02 0.930E-02
DAV: 7 -0.755543915731E+04 0.98971E-04 -0.10146E-03 5104 0.222E-02 0.474E-02
DAV: 8 -0.755543913732E+04 0.19993E-04 -0.16315E-04 5296 0.104E-02 0.282E-02
DAV: 9 -0.755543913811E+04 -0.79657E-06 -0.34877E-05 4640 0.769E-03 0.235E-02
DAV: 10 -0.755543912844E+04 0.96737E-05 -0.15286E-05 3408 0.587E-03
744 F= -.75554391E+04 E0= -.75554928E+04 d E =-.184964E-01
trial-energy change: -0.018496 1 .order -0.018185 -0.030520 -0.005850
step: 0.4009(harm= 0.4075) dis= 0.01422 next Energy= -7555.439767 (dE=-0.191E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755543680388E+04 0.23342E-02 -0.23600E+00 4544 0.111E+00 0.336E-01
DAV: 2 -0.755544027915E+04 -0.34753E-02 -0.46040E-02 4904 0.139E-01 0.217E-01
DAV: 3 -0.755544002505E+04 0.25410E-03 -0.13296E-03 5416 0.329E-02 0.132E-01
DAV: 4 -0.755544021203E+04 -0.18699E-03 -0.18119E-03 5616 0.347E-02 0.116E-01
DAV: 5 -0.755543995181E+04 0.26023E-03 -0.86926E-04 5320 0.241E-02 0.259E-02
DAV: 6 -0.755543997050E+04 -0.18688E-04 -0.11861E-04 5208 0.976E-03 0.240E-02
DAV: 7 -0.755543996112E+04 0.93756E-05 -0.23557E-05 3824 0.564E-03 0.112E-02
DAV: 8 -0.755543996021E+04 0.91668E-06 -0.10449E-05 2928 0.260E-03 0.581E-03
DAV: 9 -0.755543995998E+04 0.22605E-06 -0.39920E-06 2536 0.162E-03 0.302E-03
DAV: 10 -0.755543995986E+04 0.11679E-06 -0.19087E-06 2480 0.101E-03
745 F= -.75554400E+04 E0= -.75554938E+04 d E =-.193278E-01
curvature: -11.99 expect dE=-0.982E+00 dE for cont linesearch -0.263E-04
trial: gam= 0.90072 g(F)= 0.819E-01 g(S)= 0.000E+00 ort = 0.347E-02 (trialstep = 0.344E+00)
search vector abs. value= 0.454E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755539611239E+04 0.43848E-01 -0.45071E+01 4544 0.486E+00 0.147E+00
DAV: 2 -0.755546291281E+04 -0.66800E-01 -0.88195E-01 4888 0.606E-01 0.943E-01
DAV: 3 -0.755545753417E+04 0.53786E-02 -0.25079E-02 5424 0.134E-01 0.545E-01
DAV: 4 -0.755545961931E+04 -0.20851E-02 -0.34187E-02 5376 0.129E-01 0.351E-01
DAV: 5 -0.755545697971E+04 0.26396E-02 -0.14784E-02 5288 0.880E-02 0.111E-01
DAV: 6 -0.755545699717E+04 -0.17455E-04 -0.15551E-03 5136 0.339E-02 0.669E-02
DAV: 7 -0.755545698694E+04 0.10229E-04 -0.48073E-04 5352 0.185E-02 0.495E-02
DAV: 8 -0.755545695167E+04 0.35264E-04 -0.10306E-04 5080 0.112E-02 0.261E-02
DAV: 9 -0.755545694783E+04 0.38438E-05 -0.52846E-05 4808 0.661E-03 0.145E-02
DAV: 10 -0.755545694495E+04 0.28825E-05 -0.32808E-05 3208 0.417E-03
746 F= -.75554569E+04 E0= -.75555108E+04 d E =-.169851E-01
trial-energy change: -0.016985 1 .order -0.016809 -0.029235 -0.004383
step: 0.4014(harm= 0.4043) dis= 0.01293 next Energy= -7555.457314 (dE=-0.174E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755545566466E+04 0.12832E-02 -0.12729E+00 4544 0.816E-01 0.247E-01
DAV: 2 -0.755545753513E+04 -0.18705E-02 -0.24813E-02 4912 0.102E-01 0.158E-01
DAV: 3 -0.755545738622E+04 0.14891E-03 -0.62906E-04 5424 0.226E-02 0.912E-02
DAV: 4 -0.755545744737E+04 -0.61145E-04 -0.56404E-04 5440 0.218E-02 0.617E-02
DAV: 5 -0.755545737029E+04 0.77076E-04 -0.30772E-04 5368 0.149E-02 0.198E-02
DAV: 6 -0.755545737082E+04 -0.52367E-06 -0.46901E-05 4544 0.559E-03 0.118E-02
DAV: 7 -0.755545737001E+04 0.80504E-06 -0.11248E-05 2912 0.348E-03 0.869E-03
DAV: 8 -0.755545736886E+04 0.11462E-05 -0.35329E-06 2552 0.208E-03 0.411E-03
DAV: 9 -0.755545736875E+04 0.11083E-06 -0.21226E-06 2488 0.126E-03 0.237E-03
DAV: 10 -0.755545736865E+04 0.10018E-06 -0.10605E-06 2464 0.793E-04
747 F= -.75554574E+04 E0= -.75555113E+04 d E =-.174088E-01
curvature: -10.77 expect dE=-0.842E+00 dE for cont linesearch -0.307E-05
trial: gam= 0.99490 g(F)= 0.782E-01 g(S)= 0.000E+00 ort = 0.114E-02 (trialstep = 0.353E+00)
search vector abs. value= 0.458E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755540878647E+04 0.48582E-01 -0.47719E+01 4544 0.500E+00 0.151E+00
DAV: 2 -0.755547954798E+04 -0.70762E-01 -0.93406E-01 4880 0.625E-01 0.972E-01
DAV: 3 -0.755547433785E+04 0.52101E-02 -0.26349E-02 5408 0.145E-01 0.579E-01
DAV: 4 -0.755547838084E+04 -0.40430E-02 -0.95913E-02 5584 0.158E-01 0.502E-01
DAV: 5 -0.755547295260E+04 0.54282E-02 -0.56658E-02 5344 0.115E-01 0.108E-01
DAV: 6 -0.755547330669E+04 -0.35409E-03 -0.25193E-03 5144 0.372E-02 0.689E-02
DAV: 7 -0.755547327155E+04 0.35138E-04 -0.54510E-04 5360 0.170E-02 0.422E-02
DAV: 8 -0.755547326046E+04 0.11088E-04 -0.18471E-04 5344 0.940E-03 0.317E-02
DAV: 9 -0.755547324658E+04 0.13884E-04 -0.56499E-05 3984 0.725E-03 0.134E-02
DAV: 10 -0.755547324572E+04 0.85868E-06 -0.21889E-05 3464 0.426E-03
748 F= -.75554732E+04 E0= -.75555268E+04 d E =-.158771E-01
trial-energy change: -0.015877 1 .order -0.015744 -0.027958 -0.003531
step: 0.4017(harm= 0.4035) dis= 0.01283 next Energy= -7555.473492 (dE=-0.161E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755547229122E+04 0.95535E-03 -0.92734E-01 4544 0.697E-01 0.211E-01
DAV: 2 -0.755547365745E+04 -0.13662E-02 -0.18158E-02 4904 0.872E-02 0.136E-01
DAV: 3 -0.755547355514E+04 0.10231E-03 -0.45596E-04 5424 0.202E-02 0.805E-02
DAV: 4 -0.755547363846E+04 -0.83321E-04 -0.26397E-04 5632 0.223E-02 0.731E-02
DAV: 5 -0.755547352854E+04 0.10991E-03 -0.12961E-04 5240 0.165E-02 0.177E-02
DAV: 6 -0.755547353767E+04 -0.91310E-05 -0.53356E-05 4856 0.615E-03 0.145E-02
DAV: 7 -0.755547353433E+04 0.33399E-05 -0.15439E-05 3064 0.343E-03 0.699E-03
DAV: 8 -0.755547353382E+04 0.51511E-06 -0.52907E-06 2560 0.174E-03 0.375E-03
DAV: 9 -0.755547353372E+04 0.96828E-07 -0.23993E-06 2464 0.112E-03 0.235E-03
DAV: 10 -0.755547353361E+04 0.11304E-06 -0.99519E-07 2440 0.723E-04
749 F= -.75554735E+04 E0= -.75555270E+04 d E =-.161650E-01
curvature: -11.63 expect dE=-0.972E+00 dE for cont linesearch -0.240E-05
trial: gam= 1.04025 g(F)= 0.836E-01 g(S)= 0.000E+00 ort = 0.972E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.504E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755543004134E+04 0.43492E-01 -0.45534E+01 4544 0.488E+00 0.148E+00
DAV: 2 -0.755549698585E+04 -0.66945E-01 -0.88740E-01 4888 0.609E-01 0.949E-01
DAV: 3 -0.755549185202E+04 0.51338E-02 -0.27358E-02 5376 0.138E-01 0.556E-01
DAV: 4 -0.755549483233E+04 -0.29803E-02 -0.71422E-02 5424 0.144E-01 0.435E-01
DAV: 5 -0.755549099230E+04 0.38400E-02 -0.52577E-02 5344 0.106E-01 0.121E-01
DAV: 6 -0.755549116480E+04 -0.17250E-03 -0.21020E-03 5064 0.385E-02 0.901E-02
DAV: 7 -0.755549108363E+04 0.81164E-04 -0.75473E-04 5368 0.211E-02 0.518E-02
DAV: 8 -0.755549104971E+04 0.33918E-04 -0.13168E-04 4960 0.105E-02 0.263E-02
DAV: 9 -0.755549104699E+04 0.27198E-05 -0.69713E-05 5272 0.727E-03 0.151E-02
DAV: 10 -0.755549104369E+04 0.33030E-05 -0.33961E-05 3296 0.436E-03
750 F= -.75554910E+04 E0= -.75555448E+04 d E =-.175101E-01
trial-energy change: -0.017510 1 .order -0.017369 -0.027844 -0.006894
step: 0.4321(harm= 0.4376) dis= 0.01557 next Energy= -7555.492125 (dE=-0.186E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755548631514E+04 0.47319E-02 -0.44481E+00 4544 0.152E+00 0.461E-01
DAV: 2 -0.755549282508E+04 -0.65099E-02 -0.86446E-02 4880 0.190E-01 0.296E-01
DAV: 3 -0.755549232809E+04 0.49699E-03 -0.22243E-03 5376 0.431E-02 0.173E-01
DAV: 4 -0.755549261688E+04 -0.28879E-03 -0.18074E-03 5408 0.447E-02 0.132E-01
DAV: 5 -0.755549224760E+04 0.36928E-03 -0.91729E-04 5288 0.325E-02 0.365E-02
DAV: 6 -0.755549226785E+04 -0.20244E-04 -0.18241E-04 5128 0.120E-02 0.297E-02
DAV: 7 -0.755549225679E+04 0.11057E-04 -0.60072E-05 4728 0.687E-03 0.156E-02
DAV: 8 -0.755549225396E+04 0.28295E-05 -0.15073E-05 3144 0.325E-03 0.781E-03
DAV: 9 -0.755549225356E+04 0.39520E-06 -0.57402E-06 2560 0.191E-03 0.277E-03
DAV: 10 -0.755549225361E+04 -0.44936E-07 -0.17284E-06 2488 0.107E-03
751 F= -.75554923E+04 E0= -.75555460E+04 d E =-.187200E-01
curvature: -13.00 expect dE=-0.116E+01 dE for cont linesearch -0.812E-05
trial: gam= 1.06204 g(F)= 0.895E-01 g(S)= 0.000E+00 ort = 0.177E-02 (trialstep = 0.305E+00)
search vector abs. value= 0.578E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755544961656E+04 0.42637E-01 -0.44784E+01 4544 0.484E+00 0.146E+00
DAV: 2 -0.755551564766E+04 -0.66031E-01 -0.87278E-01 4872 0.603E-01 0.942E-01
DAV: 3 -0.755551069961E+04 0.49481E-02 -0.23170E-02 5376 0.137E-01 0.563E-01
DAV: 4 -0.755551522727E+04 -0.45277E-02 -0.29032E-02 5744 0.153E-01 0.534E-01
DAV: 5 -0.755550972820E+04 0.54991E-02 -0.75562E-03 5320 0.112E-01 0.154E-01
DAV: 6 -0.755550996225E+04 -0.23405E-03 -0.43995E-03 5168 0.494E-02 0.103E-01
DAV: 7 -0.755550983198E+04 0.13027E-03 -0.99858E-04 5072 0.258E-02 0.480E-02
DAV: 8 -0.755550981780E+04 0.14173E-04 -0.25211E-04 5384 0.116E-02 0.266E-02
DAV: 9 -0.755550981286E+04 0.49436E-05 -0.69866E-05 4384 0.663E-03 0.163E-02
DAV: 10 -0.755550980980E+04 0.30546E-05 -0.31172E-05 3216 0.439E-03
752 F= -.75555098E+04 E0= -.75555635E+04 d E =-.175562E-01
trial-energy change: -0.017556 1 .order -0.017382 -0.027876 -0.006888
step: 0.3991(harm= 0.4052) dis= 0.01552 next Energy= -7555.510876 (dE=-0.186E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755550534210E+04 0.44708E-02 -0.42534E+00 4544 0.149E+00 0.451E-01
DAV: 2 -0.755551158860E+04 -0.62465E-02 -0.82762E-02 4880 0.186E-01 0.290E-01
DAV: 3 -0.755551112633E+04 0.46227E-03 -0.21604E-03 5392 0.423E-02 0.174E-01
DAV: 4 -0.755551158129E+04 -0.45496E-03 -0.22519E-03 5744 0.475E-02 0.175E-01
DAV: 5 -0.755551100299E+04 0.57830E-03 -0.97003E-04 5376 0.351E-02 0.379E-02
DAV: 6 -0.755551105485E+04 -0.51854E-04 -0.29818E-04 5160 0.137E-02 0.312E-02
DAV: 7 -0.755551104072E+04 0.14129E-04 -0.83430E-05 5008 0.742E-03 0.146E-02
DAV: 8 -0.755551103874E+04 0.19823E-05 -0.18072E-05 3424 0.331E-03 0.783E-03
DAV: 9 -0.755551103843E+04 0.30146E-06 -0.60376E-06 2592 0.203E-03 0.422E-03
DAV: 10 -0.755551103824E+04 0.19066E-06 -0.30919E-06 2512 0.134E-03
753 F= -.75555110E+04 E0= -.75555648E+04 d E =-.187846E-01
curvature: -12.76 expect dE=-0.116E+01 dE for cont linesearch -0.106E-04
trial: gam= 1.01959 g(F)= 0.908E-01 g(S)= 0.000E+00 ort = 0.219E-02 (trialstep = 0.307E+00)
search vector abs. value= 0.610E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755546470745E+04 0.46331E-01 -0.47775E+01 4544 0.500E+00 0.151E+00
DAV: 2 -0.755553521333E+04 -0.70506E-01 -0.93102E-01 4880 0.623E-01 0.970E-01
DAV: 3 -0.755552972500E+04 0.54883E-02 -0.29757E-02 5408 0.139E-01 0.570E-01
DAV: 4 -0.755553290765E+04 -0.31826E-02 -0.50259E-02 5560 0.145E-01 0.421E-01
DAV: 5 -0.755552889513E+04 0.40125E-02 -0.11288E-02 5344 0.991E-02 0.122E-01
DAV: 6 -0.755552910849E+04 -0.21337E-03 -0.28236E-03 5280 0.435E-02 0.101E-01
DAV: 7 -0.755552896395E+04 0.14455E-03 -0.66520E-04 5176 0.254E-02 0.506E-02
DAV: 8 -0.755552895080E+04 0.13150E-04 -0.23439E-04 5160 0.120E-02 0.301E-02
DAV: 9 -0.755552894190E+04 0.88960E-05 -0.10192E-04 5128 0.741E-03 0.181E-02
DAV: 10 -0.755552893814E+04 0.37655E-05 -0.30720E-05 3544 0.440E-03
754 F= -.75555289E+04 E0= -.75555824E+04 d E =-.178999E-01
trial-energy change: -0.017900 1 .order -0.017747 -0.028545 -0.006950
step: 0.4002(harm= 0.4054) dis= 0.01573 next Energy= -7555.530002 (dE=-0.190E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755552416345E+04 0.47785E-02 -0.44429E+00 4544 0.152E+00 0.461E-01
DAV: 2 -0.755553069377E+04 -0.65303E-02 -0.86417E-02 4872 0.190E-01 0.296E-01
DAV: 3 -0.755553019009E+04 0.50368E-03 -0.23192E-03 5400 0.425E-02 0.174E-01
DAV: 4 -0.755553051449E+04 -0.32440E-03 -0.28996E-03 5560 0.443E-02 0.144E-01
DAV: 5 -0.755553010766E+04 0.40683E-03 -0.13715E-03 5384 0.313E-02 0.384E-02
DAV: 6 -0.755553013261E+04 -0.24952E-04 -0.18189E-04 5224 0.130E-02 0.314E-02
DAV: 7 -0.755553011731E+04 0.15299E-04 -0.59576E-05 4944 0.772E-03 0.145E-02
DAV: 8 -0.755553011552E+04 0.17972E-05 -0.16406E-05 3376 0.330E-03 0.772E-03
DAV: 9 -0.755553011497E+04 0.55050E-06 -0.58599E-06 2624 0.201E-03 0.356E-03
DAV: 10 -0.755553011480E+04 0.16906E-06 -0.29745E-06 2536 0.137E-03
755 F= -.75555301E+04 E0= -.75555835E+04 d E =-.190766E-01
curvature: -13.25 expect dE=-0.110E+01 dE for cont linesearch -0.641E-05
trial: gam= 0.92047 g(F)= 0.830E-01 g(S)= 0.000E+00 ort = 0.172E-02 (trialstep = 0.325E+00)
search vector abs. value= 0.525E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755548491094E+04 0.45204E-01 -0.46196E+01 4544 0.492E+00 0.149E+00
DAV: 2 -0.755555311902E+04 -0.68208E-01 -0.89899E-01 4888 0.614E-01 0.964E-01
DAV: 3 -0.755554833449E+04 0.47845E-02 -0.35952E-02 5440 0.153E-01 0.593E-01
DAV: 4 -0.755555136244E+04 -0.30280E-02 -0.10338E-01 5496 0.164E-01 0.504E-01
DAV: 5 -0.755554646436E+04 0.48981E-02 -0.58839E-02 5184 0.117E-01 0.114E-01
DAV: 6 -0.755554686976E+04 -0.40540E-03 -0.29730E-03 5032 0.421E-02 0.978E-02
DAV: 7 -0.755554673534E+04 0.13442E-03 -0.82689E-04 5328 0.222E-02 0.513E-02
DAV: 8 -0.755554670664E+04 0.28693E-04 -0.16782E-04 5024 0.103E-02 0.270E-02
DAV: 9 -0.755554669962E+04 0.70283E-05 -0.55362E-05 5336 0.633E-03 0.923E-03
DAV: 10 -0.755554669958E+04 0.34110E-07 -0.13771E-05 3224 0.318E-03
756 F= -.75555467E+04 E0= -.75556006E+04 d E =-.165848E-01
trial-energy change: -0.016585 1 .order -0.016586 -0.027520 -0.005653
step: 0.4096(harm= 0.4096) dis= 0.01598 next Energy= -7555.547432 (dE=-0.173E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755554330556E+04 0.33941E-02 -0.30872E+00 4544 0.127E+00 0.384E-01
DAV: 2 -0.755554784798E+04 -0.45424E-02 -0.59917E-02 4880 0.159E-01 0.249E-01
DAV: 3 -0.755554753275E+04 0.31523E-03 -0.16399E-03 5432 0.394E-02 0.154E-01
DAV: 4 -0.755554775468E+04 -0.22193E-03 -0.11919E-03 5544 0.428E-02 0.134E-01
DAV: 5 -0.755554741237E+04 0.34231E-03 -0.55969E-04 5200 0.306E-02 0.350E-02
DAV: 6 -0.755554744006E+04 -0.27693E-04 -0.21464E-04 5192 0.125E-02 0.301E-02
DAV: 7 -0.755554742487E+04 0.15196E-04 -0.63411E-05 4584 0.665E-03 0.130E-02
DAV: 8 -0.755554742352E+04 0.13498E-05 -0.17118E-05 3216 0.311E-03 0.707E-03
DAV: 9 -0.755554742332E+04 0.20323E-06 -0.77301E-06 2544 0.191E-03 0.413E-03
DAV: 10 -0.755554742305E+04 0.26319E-06 -0.30669E-06 2488 0.128E-03
757 F= -.75555474E+04 E0= -.75556015E+04 d E =-.173083E-01
curvature: -12.72 expect dE=-0.112E+01 dE for cont linesearch -0.455E-06
trial: gam= 1.07988 g(F)= 0.883E-01 g(S)= 0.000E+00 ort =-0.433E-03 (trialstep = 0.289E+00)
search vector abs. value= 0.622E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755550567771E+04 0.41746E-01 -0.43243E+01 4544 0.476E+00 0.143E+00
DAV: 2 -0.755556934652E+04 -0.63669E-01 -0.83996E-01 4856 0.591E-01 0.922E-01
DAV: 3 -0.755556414652E+04 0.52000E-02 -0.20575E-02 5376 0.128E-01 0.525E-01
DAV: 4 -0.755556500186E+04 -0.85534E-03 -0.17525E-02 5264 0.113E-01 0.255E-01
DAV: 5 -0.755556393202E+04 0.10698E-02 -0.10393E-02 5184 0.753E-02 0.123E-01
DAV: 6 -0.755556377124E+04 0.16078E-03 -0.13668E-03 4992 0.327E-02 0.623E-02
DAV: 7 -0.755556377429E+04 -0.30576E-05 -0.36138E-04 5448 0.195E-02 0.508E-02
DAV: 8 -0.755556373705E+04 0.37249E-04 -0.10685E-04 5072 0.110E-02 0.242E-02
DAV: 9 -0.755556373572E+04 0.13214E-05 -0.70599E-05 4344 0.587E-03 0.140E-02
DAV: 10 -0.755556373344E+04 0.22856E-05 -0.37925E-05 3168 0.382E-03
758 F= -.75555637E+04 E0= -.75556176E+04 d E =-.163104E-01
trial-energy change: -0.016310 1 .order -0.016177 -0.025404 -0.006951
step: 0.3923(harm= 0.3984) dis= 0.01685 next Energy= -7555.564976 (dE=-0.176E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755555778076E+04 0.59550E-02 -0.54757E+00 4544 0.169E+00 0.510E-01
DAV: 2 -0.755556580648E+04 -0.80257E-02 -0.10613E-01 4856 0.210E-01 0.328E-01
DAV: 3 -0.755556515407E+04 0.65241E-03 -0.25686E-03 5376 0.457E-02 0.186E-01
DAV: 4 -0.755556526615E+04 -0.11207E-03 -0.18241E-03 5312 0.403E-02 0.908E-02
DAV: 5 -0.755556512256E+04 0.14358E-03 -0.79568E-04 5192 0.267E-02 0.423E-02
DAV: 6 -0.755556510478E+04 0.17782E-04 -0.15707E-04 4960 0.112E-02 0.206E-02
DAV: 7 -0.755556510468E+04 0.10434E-06 -0.47265E-05 4912 0.635E-03 0.157E-02
DAV: 8 -0.755556510162E+04 0.30552E-05 -0.92708E-06 2976 0.374E-03 0.917E-03
DAV: 9 -0.755556510108E+04 0.54069E-06 -0.79944E-06 2584 0.226E-03 0.527E-03
DAV: 10 -0.755556510074E+04 0.33682E-06 -0.51588E-06 2472 0.146E-03
759 F= -.75555651E+04 E0= -.75556189E+04 d E =-.176777E-01
curvature: -14.06 expect dE=-0.122E+01 dE for cont linesearch -0.684E-05
trial: gam= 0.93846 g(F)= 0.870E-01 g(S)= 0.000E+00 ort = 0.174E-02 (trialstep = 0.310E+00)
search vector abs. value= 0.556E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755552190178E+04 0.43199E-01 -0.44591E+01 4544 0.483E+00 0.146E+00
DAV: 2 -0.755558782656E+04 -0.65925E-01 -0.86832E-01 4872 0.602E-01 0.937E-01
DAV: 3 -0.755558303774E+04 0.47888E-02 -0.21189E-02 5384 0.137E-01 0.561E-01
DAV: 4 -0.755558821951E+04 -0.51818E-02 -0.16561E-02 5784 0.159E-01 0.593E-01
DAV: 5 -0.755558160158E+04 0.66179E-02 -0.65277E-03 5336 0.119E-01 0.122E-01
DAV: 6 -0.755558219088E+04 -0.58930E-03 -0.41356E-03 5104 0.447E-02 0.101E-01
DAV: 7 -0.755558206855E+04 0.12234E-03 -0.11086E-03 5208 0.226E-02 0.480E-02
DAV: 8 -0.755558204429E+04 0.24258E-04 -0.17602E-04 5248 0.104E-02 0.272E-02
DAV: 9 -0.755558204002E+04 0.42679E-05 -0.65208E-05 5104 0.687E-03 0.156E-02
DAV: 10 -0.755558203648E+04 0.35431E-05 -0.29982E-05 3160 0.435E-03
760 F= -.75555820E+04 E0= -.75556356E+04 d E =-.169357E-01
trial-energy change: -0.016936 1 .order -0.016782 -0.027457 -0.006106
step: 0.3940(harm= 0.3986) dis= 0.01563 next Energy= -7555.582867 (dE=-0.178E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755557857165E+04 0.34684E-02 -0.32782E+00 4544 0.131E+00 0.395E-01
DAV: 2 -0.755558341282E+04 -0.48412E-02 -0.63801E-02 4864 0.163E-01 0.254E-01
DAV: 3 -0.755558306652E+04 0.34630E-03 -0.15674E-03 5400 0.372E-02 0.153E-01
DAV: 4 -0.755558345842E+04 -0.39190E-03 -0.11075E-03 5760 0.435E-02 0.165E-01
DAV: 5 -0.755558294292E+04 0.51549E-03 -0.57191E-04 5336 0.325E-02 0.291E-02
DAV: 6 -0.755558299395E+04 -0.51029E-04 -0.21644E-04 5088 0.106E-02 0.206E-02
DAV: 7 -0.755558299074E+04 0.32121E-05 -0.48454E-05 4352 0.480E-03 0.123E-02
DAV: 8 -0.755558298877E+04 0.19721E-05 -0.12733E-05 2792 0.278E-03 0.759E-03
DAV: 9 -0.755558298820E+04 0.57241E-06 -0.47064E-06 2568 0.198E-03 0.349E-03
DAV: 10 -0.755558298804E+04 0.16161E-06 -0.22348E-06 2512 0.125E-03
761 F= -.75555830E+04 E0= -.75556364E+04 d E =-.178873E-01
curvature: -12.48 expect dE=-0.956E+00 dE for cont linesearch -0.742E-05
trial: gam= 0.89702 g(F)= 0.766E-01 g(S)= 0.000E+00 ort = 0.182E-02 (trialstep = 0.327E+00)
search vector abs. value= 0.456E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755554320536E+04 0.39783E-01 -0.40510E+01 4544 0.461E+00 0.139E+00
DAV: 2 -0.755560360658E+04 -0.60401E-01 -0.79619E-01 4888 0.577E-01 0.899E-01
DAV: 3 -0.755559916055E+04 0.44460E-02 -0.34142E-02 5440 0.136E-01 0.540E-01
DAV: 4 -0.755560151088E+04 -0.23503E-02 -0.62253E-02 5536 0.138E-01 0.403E-01
DAV: 5 -0.755559813119E+04 0.33797E-02 -0.20525E-02 5344 0.954E-02 0.108E-01
DAV: 6 -0.755559833628E+04 -0.20509E-03 -0.26956E-03 5192 0.405E-02 0.104E-01
DAV: 7 -0.755559819504E+04 0.14124E-03 -0.64439E-04 5168 0.224E-02 0.491E-02
DAV: 8 -0.755559817963E+04 0.15404E-04 -0.16964E-04 5184 0.115E-02 0.301E-02
DAV: 9 -0.755559816977E+04 0.98565E-05 -0.80379E-05 4944 0.756E-03 0.171E-02
DAV: 10 -0.755559816681E+04 0.29610E-05 -0.29079E-05 3360 0.423E-03
762 F= -.75555982E+04 E0= -.75556523E+04 d E =-.151788E-01
trial-energy change: -0.015179 1 .order -0.014959 -0.025549 -0.004370
step: 0.3895(harm= 0.3942) dis= 0.01466 next Energy= -7555.598588 (dE=-0.156E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755559664408E+04 0.15257E-02 -0.14959E+00 4544 0.885E-01 0.268E-01
DAV: 2 -0.755559886678E+04 -0.22227E-02 -0.29338E-02 4896 0.111E-01 0.173E-01
DAV: 3 -0.755559870651E+04 0.16027E-03 -0.89160E-04 5440 0.263E-02 0.104E-01
DAV: 4 -0.755559880021E+04 -0.93700E-04 -0.11162E-03 5576 0.270E-02 0.835E-02
DAV: 5 -0.755559866214E+04 0.13808E-03 -0.56737E-04 5296 0.184E-02 0.188E-02
DAV: 6 -0.755559867029E+04 -0.81589E-05 -0.71476E-05 5080 0.682E-03 0.157E-02
DAV: 7 -0.755559866732E+04 0.29709E-05 -0.10944E-05 3104 0.378E-03 0.937E-03
DAV: 8 -0.755559866621E+04 0.11180E-05 -0.45935E-06 2568 0.209E-03 0.471E-03
DAV: 9 -0.755559866596E+04 0.24145E-06 -0.25082E-06 2512 0.137E-03 0.171E-03
DAV: 10 -0.755559866596E+04 0.70140E-08 -0.78917E-07 2464 0.780E-04
763 F= -.75555987E+04 E0= -.75556530E+04 d E =-.156779E-01
curvature: -11.43 expect dE=-0.887E+00 dE for cont linesearch -0.626E-05
trial: gam= 1.02157 g(F)= 0.776E-01 g(S)= 0.000E+00 ort = 0.158E-02 (trialstep = 0.320E+00)
search vector abs. value= 0.484E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755555936224E+04 0.39304E-01 -0.41078E+01 4544 0.464E+00 0.140E+00
DAV: 2 -0.755562027850E+04 -0.60916E-01 -0.80270E-01 4880 0.580E-01 0.905E-01
DAV: 3 -0.755561592784E+04 0.43507E-02 -0.32314E-02 5424 0.140E-01 0.547E-01
DAV: 4 -0.755561864823E+04 -0.27204E-02 -0.81902E-02 5464 0.147E-01 0.450E-01
DAV: 5 -0.755561472662E+04 0.39216E-02 -0.53038E-02 5256 0.108E-01 0.120E-01
DAV: 6 -0.755561501958E+04 -0.29296E-03 -0.24664E-03 5104 0.416E-02 0.111E-01
DAV: 7 -0.755561483152E+04 0.18807E-03 -0.83252E-04 5192 0.233E-02 0.477E-02
DAV: 8 -0.755561481585E+04 0.15669E-04 -0.17441E-04 5088 0.102E-02 0.255E-02
DAV: 9 -0.755561481168E+04 0.41650E-05 -0.51403E-05 5080 0.611E-03 0.118E-02
DAV: 10 -0.755561481104E+04 0.63915E-06 -0.24846E-05 3056 0.376E-03
764 F= -.75556148E+04 E0= -.75556695E+04 d E =-.161451E-01
trial-energy change: -0.016145 1 .order -0.016074 -0.025333 -0.006815
step: 0.4338(harm= 0.4374) dis= 0.01653 next Energy= -7555.616030 (dE=-0.174E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755560906927E+04 0.57424E-02 -0.52315E+00 4544 0.165E+00 0.500E-01
DAV: 2 -0.755561680853E+04 -0.77393E-02 -0.10206E-01 4872 0.207E-01 0.323E-01
DAV: 3 -0.755561625851E+04 0.55002E-03 -0.28955E-03 5416 0.497E-02 0.195E-01
DAV: 4 -0.755561662220E+04 -0.36369E-03 -0.27777E-03 5472 0.526E-02 0.159E-01
DAV: 5 -0.755561611000E+04 0.51221E-03 -0.12444E-03 5272 0.379E-02 0.416E-02
DAV: 6 -0.755561615092E+04 -0.40922E-04 -0.28024E-04 5176 0.150E-02 0.402E-02
DAV: 7 -0.755561612505E+04 0.25864E-04 -0.88774E-05 4920 0.840E-03 0.169E-02
DAV: 8 -0.755561612316E+04 0.18934E-05 -0.25451E-05 3728 0.379E-03 0.902E-03
DAV: 9 -0.755561612280E+04 0.36455E-06 -0.88838E-06 2584 0.215E-03 0.457E-03
DAV: 10 -0.755561612266E+04 0.13414E-06 -0.43912E-06 2512 0.147E-03
765 F= -.75556161E+04 E0= -.75556710E+04 d E =-.174567E-01
curvature: -13.34 expect dE=-0.112E+01 dE for cont linesearch -0.232E-05
trial: gam= 1.08297 g(F)= 0.840E-01 g(S)= 0.000E+00 ort = 0.918E-03 (trialstep = 0.288E+00)
search vector abs. value= 0.576E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755557804153E+04 0.38081E-01 -0.39853E+01 4544 0.457E+00 0.138E+00
DAV: 2 -0.755563726090E+04 -0.59219E-01 -0.77957E-01 4848 0.570E-01 0.881E-01
DAV: 3 -0.755563267012E+04 0.45908E-02 -0.18935E-02 5400 0.121E-01 0.503E-01
DAV: 4 -0.755563417978E+04 -0.15097E-02 -0.10963E-02 5328 0.116E-01 0.329E-01
DAV: 5 -0.755563239176E+04 0.17880E-02 -0.39543E-03 5184 0.817E-02 0.131E-01
DAV: 6 -0.755563235876E+04 0.32997E-04 -0.13286E-03 5000 0.342E-02 0.664E-02
DAV: 7 -0.755563232829E+04 0.30472E-04 -0.53599E-04 5352 0.197E-02 0.391E-02
DAV: 8 -0.755563230937E+04 0.18919E-04 -0.11732E-04 5184 0.951E-03 0.227E-02
DAV: 9 -0.755563230687E+04 0.24986E-05 -0.74822E-05 4080 0.594E-03 0.153E-02
DAV: 10 -0.755563230331E+04 0.35632E-05 -0.39423E-05 3152 0.389E-03
766 F= -.75556323E+04 E0= -.75556867E+04 d E =-.161806E-01
trial-energy change: -0.016181 1 .order -0.016023 -0.024446 -0.007599
step: 0.4079(harm= 0.4175) dis= 0.01593 next Energy= -7555.633902 (dE=-0.178E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755562466524E+04 0.76416E-02 -0.69553E+00 4544 0.191E+00 0.576E-01
DAV: 2 -0.755563497386E+04 -0.10309E-01 -0.13597E-01 4864 0.238E-01 0.368E-01
DAV: 3 -0.755563417161E+04 0.80225E-03 -0.32819E-03 5416 0.508E-02 0.209E-01
DAV: 4 -0.755563443803E+04 -0.26642E-03 -0.18664E-03 5336 0.485E-02 0.139E-01
DAV: 5 -0.755563412029E+04 0.31774E-03 -0.71977E-04 5200 0.342E-02 0.543E-02
DAV: 6 -0.755563411669E+04 0.35980E-05 -0.23288E-04 4984 0.139E-02 0.267E-02
DAV: 7 -0.755563411208E+04 0.46106E-05 -0.92146E-05 5240 0.789E-03 0.159E-02
DAV: 8 -0.755563410865E+04 0.34292E-05 -0.17763E-05 3184 0.389E-03 0.919E-03
DAV: 9 -0.755563410826E+04 0.39284E-06 -0.11571E-05 2680 0.258E-03 0.630E-03
DAV: 10 -0.755563410759E+04 0.66592E-06 -0.68109E-06 2544 0.171E-03
767 F= -.75556341E+04 E0= -.75556883E+04 d E =-.179849E-01
curvature: -14.07 expect dE=-0.122E+01 dE for cont linesearch -0.157E-04
trial: gam= 1.01554 g(F)= 0.870E-01 g(S)= 0.000E+00 ort = 0.253E-02 (trialstep = 0.298E+00)
search vector abs. value= 0.603E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755559049450E+04 0.43614E-01 -0.44693E+01 4544 0.484E+00 0.146E+00
DAV: 2 -0.755565693619E+04 -0.66442E-01 -0.87441E-01 4840 0.603E-01 0.934E-01
DAV: 3 -0.755565172416E+04 0.52120E-02 -0.22305E-02 5400 0.130E-01 0.536E-01
DAV: 4 -0.755565335750E+04 -0.16333E-02 -0.21146E-02 5280 0.124E-01 0.319E-01
DAV: 5 -0.755565134693E+04 0.20106E-02 -0.73433E-03 5192 0.841E-02 0.122E-01
DAV: 6 -0.755565138539E+04 -0.38464E-04 -0.12158E-03 5168 0.361E-02 0.839E-02
DAV: 7 -0.755565130226E+04 0.83125E-04 -0.50887E-04 5288 0.223E-02 0.448E-02
DAV: 8 -0.755565128117E+04 0.21097E-04 -0.13350E-04 4968 0.982E-03 0.227E-02
DAV: 9 -0.755565127774E+04 0.34232E-05 -0.41839E-05 5056 0.508E-03 0.807E-03
DAV: 10 -0.755565127797E+04 -0.22721E-06 -0.11208E-05 2728 0.261E-03
768 F= -.75556513E+04 E0= -.75557054E+04 d E =-.171704E-01
trial-energy change: -0.017170 1 .order -0.017096 -0.026655 -0.007537
step: 0.4113(harm= 0.4150) dis= 0.01694 next Energy= -7555.652721 (dE=-0.186E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755564391539E+04 0.73624E-02 -0.65180E+00 4544 0.185E+00 0.557E-01
DAV: 2 -0.755565357147E+04 -0.96561E-02 -0.12729E-01 4864 0.230E-01 0.356E-01
DAV: 3 -0.755565282177E+04 0.74969E-03 -0.31318E-03 5400 0.497E-02 0.204E-01
DAV: 4 -0.755565307530E+04 -0.25353E-03 -0.26182E-03 5312 0.471E-02 0.129E-01
DAV: 5 -0.755565277064E+04 0.30466E-03 -0.12088E-03 5168 0.325E-02 0.495E-02
DAV: 6 -0.755565277342E+04 -0.27799E-05 -0.18154E-04 5152 0.140E-02 0.323E-02
DAV: 7 -0.755565276120E+04 0.12224E-04 -0.78908E-05 5168 0.866E-03 0.173E-02
DAV: 8 -0.755565275782E+04 0.33740E-05 -0.19837E-05 3320 0.383E-03 0.878E-03
DAV: 9 -0.755565275745E+04 0.37218E-06 -0.82525E-06 2608 0.216E-03 0.381E-03
DAV: 10 -0.755565275738E+04 0.71217E-07 -0.35967E-06 2496 0.131E-03
769 F= -.75556528E+04 E0= -.75557068E+04 d E =-.186498E-01
curvature: -13.96 expect dE=-0.121E+01 dE for cont linesearch -0.147E-06
trial: gam= 1.03918 g(F)= 0.866E-01 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.293E+00)
search vector abs. value= 0.660E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755560511162E+04 0.47646E-01 -0.47250E+01 4544 0.497E+00 0.150E+00
DAV: 2 -0.755567544814E+04 -0.70337E-01 -0.92492E-01 4872 0.622E-01 0.969E-01
DAV: 3 -0.755567057832E+04 0.48698E-02 -0.41692E-02 5424 0.152E-01 0.592E-01
DAV: 4 -0.755567329684E+04 -0.27185E-02 -0.95269E-02 5472 0.159E-01 0.479E-01
DAV: 5 -0.755566908739E+04 0.42094E-02 -0.59132E-02 5192 0.115E-01 0.139E-01
DAV: 6 -0.755566936947E+04 -0.28208E-03 -0.33318E-03 5096 0.468E-02 0.124E-01
DAV: 7 -0.755566913477E+04 0.23470E-03 -0.10446E-03 5104 0.263E-02 0.510E-02
DAV: 8 -0.755566912243E+04 0.12341E-04 -0.23494E-04 5184 0.117E-02 0.286E-02
DAV: 9 -0.755566911723E+04 0.51937E-05 -0.97346E-05 5216 0.791E-03 0.176E-02
DAV: 10 -0.755566911290E+04 0.43320E-05 -0.42397E-05 3424 0.469E-03
770 F= -.75556691E+04 E0= -.75557240E+04 d E =-.163555E-01
trial-energy change: -0.016356 1 .order -0.016168 -0.025422 -0.006915
step: 0.3939(harm= 0.4022) dis= 0.01700 next Energy= -7555.670315 (dE=-0.176E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755566290503E+04 0.62122E-02 -0.56407E+00 4544 0.172E+00 0.518E-01
DAV: 2 -0.755567126955E+04 -0.83645E-02 -0.11013E-01 4864 0.215E-01 0.334E-01
DAV: 3 -0.755567069957E+04 0.56998E-03 -0.35299E-03 5416 0.527E-02 0.205E-01
DAV: 4 -0.755567104075E+04 -0.34119E-03 -0.37277E-03 5488 0.554E-02 0.166E-01
DAV: 5 -0.755567051369E+04 0.52706E-03 -0.14868E-03 5216 0.393E-02 0.452E-02
DAV: 6 -0.755567055556E+04 -0.41868E-04 -0.34408E-04 5208 0.161E-02 0.432E-02
DAV: 7 -0.755567052534E+04 0.30214E-04 -0.10484E-04 4984 0.895E-03 0.173E-02
DAV: 8 -0.755567052367E+04 0.16792E-05 -0.26692E-05 3968 0.389E-03 0.898E-03
DAV: 9 -0.755567052294E+04 0.72236E-06 -0.53558E-06 2624 0.211E-03 0.348E-03
DAV: 10 -0.755567052295E+04 -0.60536E-08 -0.24075E-06 2536 0.139E-03
771 F= -.75556705E+04 E0= -.75557257E+04 d E =-.177656E-01
curvature: -15.20 expect dE=-0.126E+01 dE for cont linesearch -0.219E-04
trial: gam= 0.88931 g(F)= 0.827E-01 g(S)= 0.000E+00 ort = 0.308E-02 (trialstep = 0.313E+00)
search vector abs. value= 0.531E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755562662548E+04 0.43897E-01 -0.43741E+01 4544 0.478E+00 0.144E+00
DAV: 2 -0.755569203399E+04 -0.65409E-01 -0.85950E-01 4864 0.599E-01 0.923E-01
DAV: 3 -0.755568709929E+04 0.49347E-02 -0.25250E-02 5376 0.131E-01 0.535E-01
DAV: 4 -0.755568918294E+04 -0.20836E-02 -0.43429E-02 5360 0.130E-01 0.359E-01
DAV: 5 -0.755568655151E+04 0.26314E-02 -0.28140E-02 5280 0.928E-02 0.121E-01
DAV: 6 -0.755568664103E+04 -0.89516E-04 -0.16942E-03 5176 0.377E-02 0.102E-01
DAV: 7 -0.755568650942E+04 0.13161E-03 -0.65713E-04 5168 0.228E-02 0.484E-02
DAV: 8 -0.755568648933E+04 0.20081E-04 -0.15949E-04 4992 0.107E-02 0.250E-02
DAV: 9 -0.755568648696E+04 0.23706E-05 -0.74771E-05 5080 0.658E-03 0.153E-02
DAV: 10 -0.755568648370E+04 0.32596E-05 -0.34022E-05 3152 0.411E-03
772 F= -.75556865E+04 E0= -.75557416E+04 d E =-.159608E-01
trial-energy change: -0.015961 1 .order -0.015826 -0.026738 -0.004915
step: 0.3804(harm= 0.3835) dis= 0.01506 next Energy= -7555.687015 (dE=-0.165E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755568432683E+04 0.21601E-02 -0.20322E+00 4544 0.103E+00 0.311E-01
DAV: 2 -0.755568735398E+04 -0.30272E-02 -0.39857E-02 4880 0.129E-01 0.199E-01
DAV: 3 -0.755568712544E+04 0.22854E-03 -0.10347E-03 5400 0.284E-02 0.115E-01
DAV: 4 -0.755568722298E+04 -0.97540E-04 -0.98179E-04 5432 0.280E-02 0.772E-02
DAV: 5 -0.755568709609E+04 0.12689E-03 -0.53214E-04 5296 0.195E-02 0.227E-02
DAV: 6 -0.755568709909E+04 -0.29964E-05 -0.69019E-05 5008 0.684E-03 0.146E-02
DAV: 7 -0.755568709814E+04 0.94896E-06 -0.14983E-05 3248 0.400E-03 0.112E-02
DAV: 8 -0.755568709628E+04 0.18561E-05 -0.57423E-06 2640 0.254E-03 0.527E-03
DAV: 9 -0.755568709610E+04 0.18525E-06 -0.24126E-06 2480 0.130E-03 0.207E-03
DAV: 10 -0.755568709608E+04 0.13912E-07 -0.83766E-07 2440 0.787E-04
773 F= -.75556871E+04 E0= -.75557422E+04 d E =-.165731E-01
curvature: -11.89 expect dE=-0.913E+00 dE for cont linesearch -0.543E-05
trial: gam= 0.96684 g(F)= 0.768E-01 g(S)= 0.000E+00 ort = 0.156E-02 (trialstep = 0.326E+00)
search vector abs. value= 0.504E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755564160179E+04 0.45494E-01 -0.45254E+01 4544 0.487E+00 0.147E+00
DAV: 2 -0.755570896824E+04 -0.67366E-01 -0.88611E-01 4880 0.607E-01 0.935E-01
DAV: 3 -0.755570368128E+04 0.52870E-02 -0.21250E-02 5384 0.126E-01 0.529E-01
DAV: 4 -0.755570373385E+04 -0.52576E-04 -0.12819E-02 5136 0.104E-01 0.182E-01
DAV: 5 -0.755570376114E+04 -0.27292E-04 -0.27607E-03 5296 0.634E-02 0.157E-01
DAV: 6 -0.755570335772E+04 0.40342E-03 -0.85338E-04 5040 0.357E-02 0.584E-02
DAV: 7 -0.755570337590E+04 -0.18182E-04 -0.60033E-04 5128 0.163E-02 0.347E-02
DAV: 8 -0.755570336580E+04 0.10099E-04 -0.18686E-04 5240 0.786E-03 0.219E-02
DAV: 9 -0.755570336115E+04 0.46571E-05 -0.48181E-05 3792 0.538E-03 0.102E-02
DAV: 10 -0.755570336049E+04 0.65111E-06 -0.13813E-05 2968 0.341E-03
774 F= -.75557034E+04 E0= -.75557578E+04 d E =-.162644E-01
trial-energy change: -0.016264 1 .order -0.016209 -0.025553 -0.006866
step: 0.4436(harm= 0.4464) dis= 0.01755 next Energy= -7555.704595 (dE=-0.175E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755569673763E+04 0.66235E-02 -0.58253E+00 4544 0.175E+00 0.526E-01
DAV: 2 -0.755570536789E+04 -0.86303E-02 -0.11390E-01 4880 0.218E-01 0.335E-01
DAV: 3 -0.755570469390E+04 0.67399E-03 -0.27429E-03 5384 0.455E-02 0.189E-01
DAV: 4 -0.755570470729E+04 -0.13392E-04 -0.16389E-03 5192 0.376E-02 0.683E-02
DAV: 5 -0.755570470230E+04 0.49955E-05 -0.36833E-04 5192 0.233E-02 0.569E-02
DAV: 6 -0.755570465082E+04 0.51476E-04 -0.11226E-04 4992 0.128E-02 0.211E-02
DAV: 7 -0.755570465292E+04 -0.21039E-05 -0.81942E-05 5008 0.597E-03 0.128E-02
DAV: 8 -0.755570465123E+04 0.16947E-05 -0.24767E-05 2848 0.292E-03 0.789E-03
DAV: 9 -0.755570465047E+04 0.75425E-06 -0.61096E-06 2608 0.216E-03 0.376E-03
DAV: 10 -0.755570465030E+04 0.17058E-06 -0.22878E-06 2528 0.141E-03
775 F= -.75557047E+04 E0= -.75557588E+04 d E =-.175542E-01
curvature: -14.37 expect dE=-0.126E+01 dE for cont linesearch -0.115E-05
trial: gam= 1.13919 g(F)= 0.876E-01 g(S)= 0.000E+00 ort = 0.635E-03 (trialstep = 0.266E+00)
search vector abs. value= 0.663E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755566676283E+04 0.37888E-01 -0.39468E+01 4544 0.454E+00 0.137E+00
DAV: 2 -0.755572555410E+04 -0.58791E-01 -0.77186E-01 4864 0.567E-01 0.879E-01
DAV: 3 -0.755572122979E+04 0.43243E-02 -0.21633E-02 5400 0.129E-01 0.520E-01
DAV: 4 -0.755572444134E+04 -0.32116E-02 -0.72625E-02 5520 0.140E-01 0.448E-01
DAV: 5 -0.755572026594E+04 0.41754E-02 -0.49870E-02 5296 0.104E-01 0.109E-01
DAV: 6 -0.755572057266E+04 -0.30671E-03 -0.19486E-03 5064 0.359E-02 0.830E-02
DAV: 7 -0.755572048452E+04 0.88136E-04 -0.60513E-04 5336 0.203E-02 0.464E-02
DAV: 8 -0.755572045986E+04 0.24661E-04 -0.15835E-04 5016 0.966E-03 0.232E-02
DAV: 9 -0.755572045703E+04 0.28342E-05 -0.50503E-05 4904 0.517E-03 0.965E-03
DAV: 10 -0.755572045681E+04 0.21307E-06 -0.19531E-05 2800 0.301E-03
776 F= -.75557205E+04 E0= -.75557749E+04 d E =-.158065E-01
trial-energy change: -0.015807 1 .order -0.015770 -0.023483 -0.008058
step: 0.4050(harm= 0.4050) dis= 0.01882 next Energy= -7555.722525 (dE=-0.179E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755570796460E+04 0.12492E-01 -0.10770E+01 4544 0.237E+00 0.713E-01
DAV: 2 -0.755572396284E+04 -0.15998E-01 -0.21029E-01 4864 0.296E-01 0.459E-01
DAV: 3 -0.755572279971E+04 0.11631E-02 -0.53275E-03 5392 0.675E-02 0.271E-01
DAV: 4 -0.755572369417E+04 -0.89446E-03 -0.78352E-03 5504 0.732E-02 0.237E-01
DAV: 5 -0.755572254780E+04 0.11464E-02 -0.51750E-03 5248 0.544E-02 0.620E-02
DAV: 6 -0.755572263577E+04 -0.87973E-04 -0.55707E-04 5200 0.204E-02 0.496E-02
DAV: 7 -0.755572259729E+04 0.38479E-04 -0.18805E-04 5120 0.116E-02 0.235E-02
DAV: 8 -0.755572259242E+04 0.48657E-05 -0.55090E-05 4928 0.535E-03 0.124E-02
DAV: 9 -0.755572259178E+04 0.64197E-06 -0.20080E-05 2888 0.304E-03 0.721E-03
DAV: 10 -0.755572259109E+04 0.69055E-06 -0.10218E-05 2608 0.215E-03
777 F= -.75557226E+04 E0= -.75557772E+04 d E =-.179408E-01
curvature: -15.21 expect dE=-0.139E+01 dE for cont linesearch -0.245E-06
trial: gam= 1.03767 g(F)= 0.915E-01 g(S)= 0.000E+00 ort =-0.327E-03 (trialstep = 0.269E+00)
search vector abs. value= 0.723E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755567887845E+04 0.43713E-01 -0.44285E+01 4544 0.481E+00 0.145E+00
DAV: 2 -0.755574496897E+04 -0.66091E-01 -0.86735E-01 4864 0.602E-01 0.930E-01
DAV: 3 -0.755574047299E+04 0.44960E-02 -0.32991E-02 5416 0.144E-01 0.564E-01
DAV: 4 -0.755574354349E+04 -0.30705E-02 -0.90742E-02 5488 0.153E-01 0.483E-01
DAV: 5 -0.755573906776E+04 0.44757E-02 -0.58928E-02 5248 0.113E-01 0.128E-01
DAV: 6 -0.755573941480E+04 -0.34704E-03 -0.30531E-03 5112 0.433E-02 0.111E-01
DAV: 7 -0.755573922354E+04 0.19126E-03 -0.93326E-04 5216 0.240E-02 0.482E-02
DAV: 8 -0.755573920594E+04 0.17602E-04 -0.19782E-04 5104 0.109E-02 0.256E-02
DAV: 9 -0.755573920263E+04 0.33093E-05 -0.67318E-05 5024 0.696E-03 0.146E-02
DAV: 10 -0.755573919979E+04 0.28381E-05 -0.35308E-05 3224 0.429E-03
778 F= -.75557392E+04 E0= -.75557945E+04 d E =-.166087E-01
trial-energy change: -0.016609 1 .order -0.016460 -0.024573 -0.008347
step: 0.3976(harm= 0.4080) dis= 0.01976 next Energy= -7555.741201 (dE=-0.186E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755572783151E+04 0.11371E-01 -0.10026E+01 4544 0.229E+00 0.689E-01
DAV: 2 -0.755574274414E+04 -0.14913E-01 -0.19602E-01 4864 0.286E-01 0.442E-01
DAV: 3 -0.755574174257E+04 0.10016E-02 -0.58066E-03 5416 0.683E-02 0.268E-01
DAV: 4 -0.755574246714E+04 -0.72457E-03 -0.58772E-03 5504 0.736E-02 0.232E-01
DAV: 5 -0.755574143705E+04 0.10301E-02 -0.28271E-03 5240 0.542E-02 0.658E-02
DAV: 6 -0.755574150911E+04 -0.72062E-04 -0.67474E-04 5192 0.216E-02 0.536E-02
DAV: 7 -0.755574146294E+04 0.46176E-04 -0.19989E-04 5048 0.117E-02 0.226E-02
DAV: 8 -0.755574145906E+04 0.38814E-05 -0.51211E-05 5072 0.539E-03 0.115E-02
DAV: 9 -0.755574145787E+04 0.11821E-05 -0.72043E-06 2776 0.263E-03 0.459E-03
DAV: 10 -0.755574145786E+04 0.10390E-07 -0.39214E-06 2688 0.184E-03
779 F= -.75557415E+04 E0= -.75557971E+04 d E =-.188668E-01
curvature: -16.08 expect dE=-0.135E+01 dE for cont linesearch -0.265E-04
trial: gam= 0.87088 g(F)= 0.837E-01 g(S)= 0.000E+00 ort = 0.345E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.557E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755570094806E+04 0.40510E-01 -0.41081E+01 4544 0.463E+00 0.140E+00
DAV: 2 -0.755576250530E+04 -0.61557E-01 -0.80830E-01 4864 0.579E-01 0.890E-01
DAV: 3 -0.755575772318E+04 0.47821E-02 -0.19735E-02 5392 0.121E-01 0.506E-01
DAV: 4 -0.755575889710E+04 -0.11739E-02 -0.13751E-02 5304 0.111E-01 0.305E-01
DAV: 5 -0.755575748483E+04 0.14123E-02 -0.46524E-03 5192 0.763E-02 0.135E-01
DAV: 6 -0.755575739568E+04 0.89156E-04 -0.11744E-03 4992 0.348E-02 0.675E-02
DAV: 7 -0.755575737552E+04 0.20162E-04 -0.78401E-04 5352 0.193E-02 0.404E-02
DAV: 8 -0.755575735466E+04 0.20854E-04 -0.17039E-04 5200 0.938E-03 0.215E-02
DAV: 9 -0.755575735219E+04 0.24681E-05 -0.37244E-05 3976 0.553E-03 0.123E-02
DAV: 10 -0.755575735017E+04 0.20288E-05 -0.21170E-05 3024 0.375E-03
780 F= -.75557574E+04 E0= -.75558127E+04 d E =-.158923E-01
trial-energy change: -0.015892 1 .order -0.015782 -0.025578 -0.005985
step: 0.3814(harm= 0.3852) dis= 0.01706 next Energy= -7555.758229 (dE=-0.168E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755575352153E+04 0.38307E-02 -0.35196E+00 4544 0.136E+00 0.408E-01
DAV: 2 -0.755575876698E+04 -0.52454E-02 -0.69100E-02 4856 0.170E-01 0.260E-01
DAV: 3 -0.755575836282E+04 0.40415E-03 -0.17035E-03 5400 0.355E-02 0.148E-01
DAV: 4 -0.755575846364E+04 -0.10082E-03 -0.11351E-03 5312 0.326E-02 0.900E-02
DAV: 5 -0.755575834197E+04 0.12167E-03 -0.44385E-04 5128 0.224E-02 0.392E-02
DAV: 6 -0.755575833444E+04 0.75334E-05 -0.86654E-05 4888 0.984E-03 0.185E-02
DAV: 7 -0.755575833358E+04 0.86104E-06 -0.59546E-05 4400 0.551E-03 0.120E-02
DAV: 8 -0.755575833158E+04 0.19987E-05 -0.15582E-05 2776 0.290E-03 0.629E-03
DAV: 9 -0.755575833130E+04 0.28207E-06 -0.32677E-06 2528 0.167E-03 0.336E-03
DAV: 10 -0.755575833116E+04 0.13743E-06 -0.18656E-06 2488 0.116E-03
781 F= -.75557583E+04 E0= -.75558135E+04 d E =-.168733E-01
curvature: -12.36 expect dE=-0.989E+00 dE for cont linesearch -0.462E-05
trial: gam= 0.99792 g(F)= 0.800E-01 g(S)= 0.000E+00 ort = 0.144E-02 (trialstep = 0.309E+00)
search vector abs. value= 0.563E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755571279291E+04 0.45538E-01 -0.45412E+01 4544 0.487E+00 0.146E+00
DAV: 2 -0.755578043566E+04 -0.67643E-01 -0.88921E-01 4856 0.608E-01 0.937E-01
DAV: 3 -0.755577505274E+04 0.53829E-02 -0.21076E-02 5376 0.126E-01 0.531E-01
DAV: 4 -0.755577486392E+04 0.18883E-03 -0.13490E-02 5080 0.101E-01 0.142E-01
DAV: 5 -0.755577488624E+04 -0.22323E-04 -0.30695E-03 5328 0.512E-02 0.108E-01
DAV: 6 -0.755577476315E+04 0.12309E-03 -0.78833E-04 5192 0.299E-02 0.636E-02
DAV: 7 -0.755577473734E+04 0.25807E-04 -0.23272E-04 5112 0.169E-02 0.386E-02
DAV: 8 -0.755577472380E+04 0.13543E-04 -0.82601E-05 5112 0.961E-03 0.227E-02
DAV: 9 -0.755577471979E+04 0.40158E-05 -0.51325E-05 4088 0.564E-03 0.121E-02
DAV: 10 -0.755577471849E+04 0.12953E-05 -0.31024E-05 2968 0.333E-03
782 F= -.75557747E+04 E0= -.75558296E+04 d E =-.163873E-01
trial-energy change: -0.016387 1 .order -0.016302 -0.025168 -0.007435
step: 0.4335(harm= 0.4386) dis= 0.01997 next Energy= -7555.776222 (dE=-0.179E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755576632039E+04 0.83994E-02 -0.73726E+00 4544 0.196E+00 0.590E-01
DAV: 2 -0.755577724084E+04 -0.10920E-01 -0.14404E-01 4856 0.245E-01 0.377E-01
DAV: 3 -0.755577637762E+04 0.86321E-03 -0.34309E-03 5376 0.510E-02 0.213E-01
DAV: 4 -0.755577634831E+04 0.29309E-04 -0.21796E-03 5112 0.406E-02 0.563E-02
DAV: 5 -0.755577634968E+04 -0.13655E-05 -0.48115E-04 5264 0.203E-02 0.416E-02
DAV: 6 -0.755577633339E+04 0.16287E-04 -0.12781E-04 5176 0.117E-02 0.248E-02
DAV: 7 -0.755577632889E+04 0.45057E-05 -0.34971E-05 4488 0.653E-03 0.154E-02
DAV: 8 -0.755577632688E+04 0.20100E-05 -0.11616E-05 2952 0.387E-03 0.940E-03
DAV: 9 -0.755577632607E+04 0.80277E-06 -0.79960E-06 2600 0.236E-03 0.478E-03
DAV: 10 -0.755577632589E+04 0.17972E-06 -0.52132E-06 2472 0.139E-03
783 F= -.75557763E+04 E0= -.75558311E+04 d E =-.179947E-01
curvature: -15.15 expect dE=-0.128E+01 dE for cont linesearch -0.392E-05
trial: gam= 1.03789 g(F)= 0.843E-01 g(S)= 0.000E+00 ort = 0.121E-02 (trialstep = 0.306E+00)
search vector abs. value= 0.616E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755572626965E+04 0.50056E-01 -0.48782E+01 4544 0.505E+00 0.152E+00
DAV: 2 -0.755579928926E+04 -0.73020E-01 -0.95730E-01 4896 0.634E-01 0.979E-01
DAV: 3 -0.755579452637E+04 0.47629E-02 -0.35984E-02 5456 0.156E-01 0.608E-01
DAV: 4 -0.755579796792E+04 -0.34415E-02 -0.11182E-01 5496 0.168E-01 0.541E-01
DAV: 5 -0.755579243744E+04 0.55305E-02 -0.62526E-02 5144 0.122E-01 0.127E-01
DAV: 6 -0.755579291603E+04 -0.47859E-03 -0.33256E-03 5128 0.462E-02 0.106E-01
DAV: 7 -0.755579273005E+04 0.18598E-03 -0.90420E-04 5296 0.250E-02 0.511E-02
DAV: 8 -0.755579270673E+04 0.23314E-04 -0.27325E-04 5152 0.120E-02 0.272E-02
DAV: 9 -0.755579270361E+04 0.31191E-05 -0.10343E-04 4992 0.664E-03 0.157E-02
DAV: 10 -0.755579270047E+04 0.31428E-05 -0.47411E-05 3232 0.464E-03
784 F= -.75557927E+04 E0= -.75558482E+04 d E =-.163746E-01
trial-energy change: -0.016375 1 .order -0.016247 -0.026146 -0.006347
step: 0.3989(harm= 0.4036) dis= 0.01962 next Energy= -7555.793672 (dE=-0.173E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755578761982E+04 0.50838E-02 -0.45431E+00 4544 0.154E+00 0.464E-01
DAV: 2 -0.755579439470E+04 -0.67749E-02 -0.89002E-02 4896 0.193E-01 0.299E-01
DAV: 3 -0.755579396028E+04 0.43442E-03 -0.24603E-03 5448 0.476E-02 0.186E-01
DAV: 4 -0.755579430732E+04 -0.34704E-03 -0.15420E-03 5520 0.517E-02 0.171E-01
DAV: 5 -0.755579378119E+04 0.52613E-03 -0.72677E-04 5152 0.380E-02 0.489E-02
DAV: 6 -0.755579381147E+04 -0.30279E-04 -0.33303E-04 5184 0.161E-02 0.336E-02
DAV: 7 -0.755579379376E+04 0.17708E-04 -0.92149E-05 5040 0.809E-03 0.158E-02
DAV: 8 -0.755579379136E+04 0.23945E-05 -0.31705E-05 3720 0.417E-03 0.888E-03
DAV: 9 -0.755579379078E+04 0.58531E-06 -0.14356E-05 2664 0.245E-03 0.531E-03
DAV: 10 -0.755579379024E+04 0.53603E-06 -0.45015E-06 2536 0.174E-03
785 F= -.75557938E+04 E0= -.75558495E+04 d E =-.174643E-01
curvature: -14.48 expect dE=-0.125E+01 dE for cont linesearch -0.574E-05
trial: gam= 1.00648 g(F)= 0.860E-01 g(S)= 0.000E+00 ort = 0.156E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.632E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755573755208E+04 0.56239E-01 -0.53525E+01 4544 0.528E+00 0.159E+00
DAV: 2 -0.755581772751E+04 -0.80175E-01 -0.10518E+00 4888 0.661E-01 0.102E+00
DAV: 3 -0.755581172848E+04 0.59990E-02 -0.33324E-02 5408 0.147E-01 0.592E-01
DAV: 4 -0.755581439492E+04 -0.26664E-02 -0.59729E-02 5344 0.148E-01 0.414E-01
DAV: 5 -0.755581094303E+04 0.34519E-02 -0.38550E-02 5280 0.107E-01 0.140E-01
DAV: 6 -0.755581108961E+04 -0.14658E-03 -0.23743E-03 5240 0.444E-02 0.125E-01
DAV: 7 -0.755581086138E+04 0.22823E-03 -0.81163E-04 5048 0.268E-02 0.521E-02
DAV: 8 -0.755581084923E+04 0.12151E-04 -0.26934E-04 5104 0.124E-02 0.281E-02
DAV: 9 -0.755581084597E+04 0.32554E-05 -0.10998E-04 5160 0.726E-03 0.180E-02
DAV: 10 -0.755581084178E+04 0.41905E-05 -0.49415E-05 3376 0.463E-03
786 F= -.75558108E+04 E0= -.75558668E+04 d E =-.170515E-01
trial-energy change: -0.017052 1 .order -0.016792 -0.027638 -0.005946
step: 0.3950(harm= 0.4021) dis= 0.02006 next Energy= -7555.811594 (dE=-0.178E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755580712033E+04 0.37256E-02 -0.33882E+00 4544 0.133E+00 0.400E-01
DAV: 2 -0.755581217151E+04 -0.50512E-02 -0.66434E-02 4880 0.166E-01 0.255E-01
DAV: 3 -0.755581180232E+04 0.36919E-03 -0.17704E-03 5400 0.371E-02 0.149E-01
DAV: 4 -0.755581197666E+04 -0.17434E-03 -0.17125E-03 5376 0.375E-02 0.104E-01
DAV: 5 -0.755581174402E+04 0.23263E-03 -0.88674E-04 5272 0.263E-02 0.282E-02
DAV: 6 -0.755581175471E+04 -0.10686E-04 -0.12497E-04 5152 0.934E-03 0.227E-02
DAV: 7 -0.755581174935E+04 0.53591E-05 -0.24118E-05 3736 0.549E-03 0.139E-02
DAV: 8 -0.755581174687E+04 0.24851E-05 -0.11435E-05 2984 0.315E-03 0.656E-03
DAV: 9 -0.755581174670E+04 0.16688E-06 -0.42065E-06 2528 0.159E-03 0.279E-03
DAV: 10 -0.755581174670E+04 -0.64028E-08 -0.14002E-06 2464 0.966E-04
787 F= -.75558117E+04 E0= -.75558678E+04 d E =-.179565E-01
curvature: -14.42 expect dE=-0.117E+01 dE for cont linesearch -0.157E-04
trial: gam= 0.93770 g(F)= 0.809E-01 g(S)= 0.000E+00 ort = 0.263E-02 (trialstep = 0.331E+00)
search vector abs. value= 0.565E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755575716531E+04 0.54581E-01 -0.52518E+01 4544 0.523E+00 0.158E+00
DAV: 2 -0.755583567733E+04 -0.78512E-01 -0.10294E+00 4832 0.654E-01 0.101E+00
DAV: 3 -0.755583009968E+04 0.55777E-02 -0.24549E-02 5392 0.146E-01 0.606E-01
DAV: 4 -0.755583656180E+04 -0.64621E-02 -0.14462E-02 5776 0.174E-01 0.661E-01
DAV: 5 -0.755582832202E+04 0.82398E-02 -0.70184E-03 5320 0.132E-01 0.132E-01
DAV: 6 -0.755582904787E+04 -0.72585E-03 -0.36257E-03 5080 0.476E-02 0.913E-02
DAV: 7 -0.755582894570E+04 0.10217E-03 -0.82197E-04 5192 0.245E-02 0.504E-02
DAV: 8 -0.755582891939E+04 0.26306E-04 -0.21352E-04 5168 0.111E-02 0.294E-02
DAV: 9 -0.755582891645E+04 0.29399E-05 -0.16087E-04 5096 0.728E-03 0.202E-02
DAV: 10 -0.755582891044E+04 0.60062E-05 -0.62237E-05 3320 0.458E-03
788 F= -.75558289E+04 E0= -.75558847E+04 d E =-.171637E-01
trial-energy change: -0.017164 1 .order -0.016989 -0.027645 -0.006333
step: 0.4241(harm= 0.4300) dis= 0.02067 next Energy= -7555.829800 (dE=-0.181E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755582433950E+04 0.45770E-02 -0.41068E+00 4544 0.146E+00 0.440E-01
DAV: 2 -0.755583045220E+04 -0.61127E-02 -0.80330E-02 4848 0.183E-01 0.282E-01
DAV: 3 -0.755583002217E+04 0.43003E-03 -0.19127E-03 5416 0.410E-02 0.169E-01
DAV: 4 -0.755583053883E+04 -0.51667E-03 -0.10686E-03 5752 0.486E-02 0.186E-01
DAV: 5 -0.755582987080E+04 0.66803E-03 -0.58583E-04 5304 0.369E-02 0.351E-02
DAV: 6 -0.755582994293E+04 -0.72126E-04 -0.25891E-04 5120 0.127E-02 0.249E-02
DAV: 7 -0.755582993537E+04 0.75596E-05 -0.57154E-05 4992 0.657E-03 0.142E-02
DAV: 8 -0.755582993285E+04 0.25208E-05 -0.14645E-05 3048 0.303E-03 0.783E-03
DAV: 9 -0.755582993271E+04 0.13545E-06 -0.11151E-05 2624 0.207E-03 0.489E-03
DAV: 10 -0.755582993237E+04 0.34820E-06 -0.48967E-06 2512 0.131E-03
789 F= -.75558299E+04 E0= -.75558857E+04 d E =-.181857E-01
curvature: -14.51 expect dE=-0.127E+01 dE for cont linesearch -0.856E-05
trial: gam= 1.10118 g(F)= 0.876E-01 g(S)= 0.000E+00 ort = 0.183E-02 (trialstep = 0.285E+00)
search vector abs. value= 0.694E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755578195667E+04 0.47976E-01 -0.47657E+01 4544 0.498E+00 0.150E+00
DAV: 2 -0.755585299061E+04 -0.71034E-01 -0.93392E-01 4848 0.623E-01 0.958E-01
DAV: 3 -0.755584740020E+04 0.55904E-02 -0.22458E-02 5384 0.131E-01 0.545E-01
DAV: 4 -0.755584845152E+04 -0.10513E-02 -0.23920E-02 5240 0.118E-01 0.280E-01
DAV: 5 -0.755584717867E+04 0.12728E-02 -0.17288E-02 5152 0.809E-02 0.138E-01
DAV: 6 -0.755584704325E+04 0.13543E-03 -0.10267E-03 5104 0.357E-02 0.831E-02
DAV: 7 -0.755584698317E+04 0.60071E-04 -0.52029E-04 5408 0.231E-02 0.504E-02
DAV: 8 -0.755584695270E+04 0.30477E-04 -0.17954E-04 4976 0.108E-02 0.234E-02
DAV: 9 -0.755584695141E+04 0.12896E-05 -0.68730E-05 4928 0.572E-03 0.131E-02
DAV: 10 -0.755584694950E+04 0.19042E-05 -0.36297E-05 3112 0.372E-03
790 F= -.75558469E+04 E0= -.75559028E+04 d E =-.170171E-01
trial-energy change: -0.017017 1 .order -0.016910 -0.025519 -0.008302
step: 0.4151(harm= 0.4222) dis= 0.02269 next Energy= -7555.848858 (dE=-0.189E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755583544179E+04 0.11510E-01 -0.99679E+00 4544 0.228E+00 0.686E-01
DAV: 2 -0.755585024143E+04 -0.14800E-01 -0.19496E-01 4864 0.285E-01 0.438E-01
DAV: 3 -0.755584908293E+04 0.11585E-02 -0.46962E-03 5376 0.601E-02 0.248E-01
DAV: 4 -0.755584930363E+04 -0.22070E-03 -0.30168E-03 5288 0.540E-02 0.125E-01
DAV: 5 -0.755584903843E+04 0.26520E-03 -0.12224E-03 5168 0.366E-02 0.613E-02
DAV: 6 -0.755584901434E+04 0.24096E-04 -0.21319E-04 5096 0.162E-02 0.383E-02
DAV: 7 -0.755584900074E+04 0.13598E-04 -0.10022E-04 5280 0.104E-02 0.228E-02
DAV: 8 -0.755584899440E+04 0.63333E-05 -0.36478E-05 4032 0.491E-03 0.107E-02
DAV: 9 -0.755584899404E+04 0.36290E-06 -0.15687E-05 2808 0.274E-03 0.621E-03
DAV: 10 -0.755584899354E+04 0.50408E-06 -0.83897E-06 2536 0.187E-03
791 F= -.75558490E+04 E0= -.75559050E+04 d E =-.190612E-01
curvature: -16.31 expect dE=-0.145E+01 dE for cont linesearch -0.565E-05
trial: gam= 1.00557 g(F)= 0.888E-01 g(S)= 0.000E+00 ort = 0.155E-02 (trialstep = 0.303E+00)
search vector abs. value= 0.711E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755579047496E+04 0.58519E-01 -0.55532E+01 4544 0.538E+00 0.163E+00
DAV: 2 -0.755587372646E+04 -0.83251E-01 -0.10930E+00 4896 0.677E-01 0.105E+00
DAV: 3 -0.755586860647E+04 0.51200E-02 -0.51953E-02 5448 0.175E-01 0.665E-01
DAV: 4 -0.755587103986E+04 -0.24334E-02 -0.12258E-01 5440 0.179E-01 0.556E-01
DAV: 5 -0.755586588307E+04 0.51568E-02 -0.68476E-02 5096 0.129E-01 0.161E-01
DAV: 6 -0.755586621876E+04 -0.33569E-03 -0.39581E-03 5104 0.539E-02 0.118E-01
DAV: 7 -0.755586598138E+04 0.23738E-03 -0.11913E-03 5160 0.283E-02 0.532E-02
DAV: 8 -0.755586596102E+04 0.20365E-04 -0.37872E-04 5272 0.136E-02 0.297E-02
DAV: 9 -0.755586595713E+04 0.38861E-05 -0.13488E-04 4912 0.719E-03 0.179E-02
DAV: 10 -0.755586595384E+04 0.32872E-05 -0.55128E-05 3384 0.508E-03
792 F= -.75558660E+04 E0= -.75559224E+04 d E =-.169603E-01
trial-energy change: -0.016960 1 .order -0.016758 -0.027416 -0.006100
step: 0.3845(harm= 0.3903) dis= 0.02149 next Energy= -7555.866772 (dE=-0.178E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755586153241E+04 0.44247E-02 -0.39576E+00 4544 0.144E+00 0.434E-01
DAV: 2 -0.755586743725E+04 -0.59048E-02 -0.77664E-02 4880 0.181E-01 0.279E-01
DAV: 3 -0.755586707977E+04 0.35748E-03 -0.23610E-03 5448 0.465E-02 0.178E-01
DAV: 4 -0.755586728390E+04 -0.20413E-03 -0.15276E-03 5448 0.484E-02 0.154E-01
DAV: 5 -0.755586690521E+04 0.37870E-03 -0.65449E-04 5104 0.352E-02 0.535E-02
DAV: 6 -0.755586690705E+04 -0.18443E-05 -0.29610E-04 5160 0.161E-02 0.302E-02
DAV: 7 -0.755586689440E+04 0.12653E-04 -0.84004E-05 4984 0.751E-03 0.145E-02
DAV: 8 -0.755586689254E+04 0.18555E-05 -0.29715E-05 3512 0.392E-03 0.835E-03
DAV: 9 -0.755586689207E+04 0.47832E-06 -0.12723E-05 2568 0.219E-03 0.482E-03
DAV: 10 -0.755586689178E+04 0.29072E-06 -0.35550E-06 2488 0.145E-03
793 F= -.75558669E+04 E0= -.75559234E+04 d E =-.178982E-01
curvature: -15.29 expect dE=-0.127E+01 dE for cont linesearch -0.743E-05
trial: gam= 0.93485 g(F)= 0.833E-01 g(S)= 0.000E+00 ort = 0.186E-02 (trialstep = 0.320E+00)
search vector abs. value= 0.630E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755581016741E+04 0.56725E-01 -0.54401E+01 4544 0.532E+00 0.161E+00
DAV: 2 -0.755589146529E+04 -0.81298E-01 -0.10684E+00 4864 0.667E-01 0.103E+00
DAV: 3 -0.755588524608E+04 0.62192E-02 -0.34184E-02 5400 0.150E-01 0.605E-01
DAV: 4 -0.755588847289E+04 -0.32268E-02 -0.47697E-02 5456 0.157E-01 0.429E-01
DAV: 5 -0.755588425817E+04 0.42147E-02 -0.95796E-03 5192 0.108E-01 0.129E-01
DAV: 6 -0.755588450789E+04 -0.24972E-03 -0.30795E-03 5264 0.456E-02 0.113E-01
DAV: 7 -0.755588431974E+04 0.18815E-03 -0.73361E-04 5152 0.271E-02 0.543E-02
DAV: 8 -0.755588430884E+04 0.10904E-04 -0.30269E-04 5120 0.127E-02 0.323E-02
DAV: 9 -0.755588430100E+04 0.78393E-05 -0.17143E-04 5344 0.807E-03 0.206E-02
DAV: 10 -0.755588429614E+04 0.48600E-05 -0.46236E-05 3576 0.456E-03
794 F= -.75558843E+04 E0= -.75559408E+04 d E =-.174044E-01
trial-energy change: -0.017404 1 .order -0.017246 -0.027171 -0.007321
step: 0.4304(harm= 0.4376) dis= 0.02284 next Energy= -7555.885571 (dE=-0.187E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755587688033E+04 0.74207E-02 -0.65317E+00 4544 0.184E+00 0.556E-01
DAV: 2 -0.755588659006E+04 -0.97097E-02 -0.12793E-01 4864 0.231E-01 0.356E-01
DAV: 3 -0.755588585755E+04 0.73251E-03 -0.33910E-03 5400 0.522E-02 0.209E-01
DAV: 4 -0.755588628235E+04 -0.42480E-03 -0.35914E-03 5480 0.547E-02 0.163E-01
DAV: 5 -0.755588573974E+04 0.54262E-03 -0.14878E-03 5216 0.388E-02 0.477E-02
DAV: 6 -0.755588577447E+04 -0.34740E-04 -0.27098E-04 5224 0.161E-02 0.409E-02
DAV: 7 -0.755588574714E+04 0.27340E-04 -0.86257E-05 5104 0.947E-03 0.176E-02
DAV: 8 -0.755588574564E+04 0.14956E-05 -0.28457E-05 4272 0.403E-03 0.917E-03
DAV: 9 -0.755588574500E+04 0.63496E-06 -0.51619E-06 2632 0.197E-03 0.352E-03
DAV: 10 -0.755588574502E+04 -0.17375E-07 -0.21271E-06 2528 0.122E-03
795 F= -.75558857E+04 E0= -.75559422E+04 d E =-.188532E-01
curvature: -16.16 expect dE=-0.147E+01 dE for cont linesearch -0.152E-04
trial: gam= 1.08646 g(F)= 0.908E-01 g(S)= 0.000E+00 ort = 0.243E-02 (trialstep = 0.286E+00)
search vector abs. value= 0.753E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755583215133E+04 0.53594E-01 -0.51990E+01 4544 0.520E+00 0.157E+00
DAV: 2 -0.755590963053E+04 -0.77479E-01 -0.10166E+00 4824 0.651E-01 0.100E+00
DAV: 3 -0.755590424268E+04 0.53878E-02 -0.24511E-02 5408 0.147E-01 0.606E-01
DAV: 4 -0.755591092626E+04 -0.66836E-02 -0.14158E-02 5840 0.176E-01 0.680E-01
DAV: 5 -0.755590224255E+04 0.86837E-02 -0.69207E-03 5312 0.133E-01 0.124E-01
DAV: 6 -0.755590305175E+04 -0.80920E-03 -0.42900E-03 4976 0.453E-02 0.869E-02
DAV: 7 -0.755590298782E+04 0.63925E-04 -0.11429E-03 5360 0.210E-02 0.478E-02
DAV: 8 -0.755590296184E+04 0.25983E-04 -0.22115E-04 5240 0.976E-03 0.278E-02
DAV: 9 -0.755590295989E+04 0.19436E-05 -0.67826E-05 5064 0.693E-03 0.163E-02
DAV: 10 -0.755590295521E+04 0.46896E-05 -0.20984E-05 3240 0.450E-03
796 F= -.75559030E+04 E0= -.75559594E+04 d E =-.172102E-01
trial-energy change: -0.017210 1 .order -0.017089 -0.026726 -0.007453
step: 0.3910(harm= 0.3964) dis= 0.02282 next Energy= -7555.904332 (dE=-0.186E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755589493879E+04 0.80211E-02 -0.70348E+00 4544 0.191E+00 0.576E-01
DAV: 2 -0.755590538260E+04 -0.10444E-01 -0.13733E-01 4832 0.239E-01 0.369E-01
DAV: 3 -0.755590465849E+04 0.72411E-03 -0.33055E-03 5392 0.541E-02 0.223E-01
DAV: 4 -0.755590558614E+04 -0.92765E-03 -0.18479E-03 5792 0.649E-02 0.253E-01
DAV: 5 -0.755590436836E+04 0.12178E-02 -0.10129E-03 5280 0.488E-02 0.433E-02
DAV: 6 -0.755590449952E+04 -0.13116E-03 -0.48066E-04 5024 0.158E-02 0.287E-02
DAV: 7 -0.755590449317E+04 0.63454E-05 -0.10063E-04 5280 0.708E-03 0.166E-02
DAV: 8 -0.755590449012E+04 0.30487E-05 -0.24658E-05 3112 0.358E-03 0.981E-03
DAV: 9 -0.755590448914E+04 0.97853E-06 -0.80528E-06 2664 0.231E-03 0.328E-03
DAV: 10 -0.755590448929E+04 -0.14753E-06 -0.28256E-06 2528 0.130E-03
797 F= -.75559045E+04 E0= -.75559610E+04 d E =-.187443E-01
curvature: -15.93 expect dE=-0.135E+01 dE for cont linesearch -0.971E-05
trial: gam= 0.93987 g(F)= 0.847E-01 g(S)= 0.000E+00 ort = 0.214E-02 (trialstep = 0.307E+00)
search vector abs. value= 0.674E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755584771484E+04 0.56774E-01 -0.53767E+01 4544 0.529E+00 0.160E+00
DAV: 2 -0.755592807166E+04 -0.80357E-01 -0.10548E+00 4840 0.661E-01 0.102E+00
DAV: 3 -0.755592183564E+04 0.62360E-02 -0.25771E-02 5360 0.140E-01 0.579E-01
DAV: 4 -0.755592413592E+04 -0.23003E-02 -0.52309E-02 5272 0.136E-01 0.382E-01
DAV: 5 -0.755592131013E+04 0.28258E-02 -0.42744E-02 5152 0.978E-02 0.140E-01
DAV: 6 -0.755592135121E+04 -0.41081E-04 -0.15394E-03 5048 0.379E-02 0.890E-02
DAV: 7 -0.755592127386E+04 0.77351E-04 -0.77302E-04 5424 0.237E-02 0.527E-02
DAV: 8 -0.755592123903E+04 0.34825E-04 -0.18353E-04 4936 0.112E-02 0.248E-02
DAV: 9 -0.755592123573E+04 0.32996E-05 -0.48479E-05 5168 0.559E-03 0.966E-03
DAV: 10 -0.755592123586E+04 -0.12788E-06 -0.13520E-05 2928 0.303E-03
798 F= -.75559212E+04 E0= -.75559779E+04 d E =-.167466E-01
trial-energy change: -0.016747 1 .order -0.016697 -0.026611 -0.006783
step: 0.4098(harm= 0.4119) dis= 0.02272 next Energy= -7555.922375 (dE=-0.179E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755591414796E+04 0.70878E-02 -0.60483E+00 4544 0.177E+00 0.535E-01
DAV: 2 -0.755592315023E+04 -0.90023E-02 -0.11843E-01 4832 0.222E-01 0.340E-01
DAV: 3 -0.755592245903E+04 0.69119E-03 -0.28972E-03 5368 0.468E-02 0.193E-01
DAV: 4 -0.755592271227E+04 -0.25324E-03 -0.18555E-03 5312 0.454E-02 0.126E-01
DAV: 5 -0.755592240613E+04 0.30614E-03 -0.78048E-04 5120 0.325E-02 0.482E-02
DAV: 6 -0.755592241249E+04 -0.63542E-05 -0.17394E-04 5128 0.132E-02 0.329E-02
DAV: 7 -0.755592239872E+04 0.13770E-04 -0.90208E-05 5128 0.822E-03 0.166E-02
DAV: 8 -0.755592239574E+04 0.29728E-05 -0.20443E-05 3312 0.366E-03 0.817E-03
DAV: 9 -0.755592239534E+04 0.40649E-06 -0.55624E-06 2560 0.195E-03 0.313E-03
DAV: 10 -0.755592239535E+04 -0.17462E-07 -0.16836E-06 2488 0.114E-03
799 F= -.75559224E+04 E0= -.75559792E+04 d E =-.179061E-01
curvature: -16.01 expect dE=-0.138E+01 dE for cont linesearch -0.135E-06
trial: gam= 1.02623 g(F)= 0.861E-01 g(S)= 0.000E+00 ort = 0.238E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.719E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755586109389E+04 0.61301E-01 -0.57179E+01 4544 0.545E+00 0.165E+00
DAV: 2 -0.755594684044E+04 -0.85747E-01 -0.11245E+00 4848 0.684E-01 0.106E+00
DAV: 3 -0.755594093563E+04 0.59048E-02 -0.43739E-02 5456 0.166E-01 0.647E-01
DAV: 4 -0.755594479606E+04 -0.38604E-02 -0.12042E-01 5472 0.177E-01 0.560E-01
DAV: 5 -0.755593892017E+04 0.58759E-02 -0.78932E-02 5168 0.131E-01 0.151E-01
DAV: 6 -0.755593932948E+04 -0.40932E-03 -0.35599E-03 5080 0.501E-02 0.122E-01
DAV: 7 -0.755593907993E+04 0.24955E-03 -0.11554E-03 5232 0.283E-02 0.546E-02
DAV: 8 -0.755593905896E+04 0.20973E-04 -0.29658E-04 5104 0.128E-02 0.283E-02
DAV: 9 -0.755593905462E+04 0.43357E-05 -0.56056E-05 5128 0.587E-03 0.118E-02
DAV: 10 -0.755593905484E+04 -0.21444E-06 -0.23047E-05 3176 0.349E-03
800 F= -.75559391E+04 E0= -.75559960E+04 d E =-.166595E-01
trial-energy change: -0.016659 1 .order -0.016659 -0.026512 -0.006806
step: 0.4133(harm= 0.4133) dis= 0.02371 next Energy= -7555.940230 (dE=-0.178E-01)