Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC O H
POSCAR found : 4 types and 180 ions
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 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.297761232252E+04 0.29776E+04 -0.21305E+05 732 0.104E+03
DAV: 2 -0.754481831865E+03 -0.37321E+04 -0.36182E+04 915 0.267E+02
DAV: 3 -0.116539758325E+04 -0.41092E+03 -0.40826E+03 879 0.938E+01
DAV: 4 -0.117613082228E+04 -0.10733E+02 -0.10701E+02 897 0.165E+01
DAV: 5 -0.117644163287E+04 -0.31081E+00 -0.31048E+00 906 0.259E+00 0.738E+01
DAV: 6 -0.104795485713E+04 0.12849E+03 -0.43975E+02 843 0.303E+01 0.355E+01
DAV: 7 -0.104100038799E+04 0.69545E+01 -0.25567E+01 933 0.819E+00 0.164E+01
DAV: 8 -0.103881138351E+04 0.21890E+01 -0.53910E+00 879 0.449E+00 0.660E+00
DAV: 9 -0.103829150585E+04 0.51988E+00 -0.14272E+00 915 0.215E+00 0.167E+00
DAV: 10 -0.103829416600E+04 -0.26602E-02 -0.19890E-01 879 0.896E-01 0.979E-01
DAV: 11 -0.103829856951E+04 -0.44035E-02 -0.68994E-02 861 0.640E-01 0.470E-01
DAV: 12 -0.103829709027E+04 0.14792E-02 -0.18508E-02 906 0.425E-01 0.239E-01
DAV: 13 -0.103829543932E+04 0.16509E-02 -0.15593E-02 879 0.350E-01 0.140E-01
DAV: 14 -0.103829558879E+04 -0.14946E-03 -0.67225E-03 870 0.170E-01 0.114E-01
DAV: 15 -0.103829516129E+04 0.42749E-03 -0.10147E-03 825 0.681E-02 0.623E-02
DAV: 16 -0.103829487289E+04 0.28841E-03 -0.28068E-04 843 0.612E-02 0.266E-02
DAV: 17 -0.103829485016E+04 0.22730E-04 -0.36132E-04 870 0.445E-02 0.218E-02
DAV: 18 -0.103829484901E+04 0.11460E-05 -0.62938E-05 825 0.155E-02
1 F= -.10382948E+04 E0= -.10383032E+04 d E =-.103829E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.294E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.294E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.103824828768E+04 0.46562E-01 -0.31087E+02 732 0.326E+01 0.606E+00
DAV: 2 -0.103900576640E+04 -0.75748E+00 -0.98846E+00 879 0.522E+00 0.302E+00
DAV: 3 -0.103887847578E+04 0.12729E+00 -0.33944E-01 906 0.128E+00 0.183E+00
DAV: 4 -0.103883550069E+04 0.42975E-01 -0.29382E-01 879 0.115E+00 0.693E-01
DAV: 5 -0.103882606976E+04 0.94309E-02 -0.59334E-02 978 0.567E-01 0.581E-01
DAV: 6 -0.103883505295E+04 -0.89832E-02 -0.21417E-01 870 0.315E-01 0.165E+00
DAV: 7 -0.103881848552E+04 0.16567E-01 -0.63224E-02 852 0.197E-01 0.347E-01
DAV: 8 -0.103882012128E+04 -0.16358E-02 -0.39996E-03 852 0.133E-01 0.165E-01
DAV: 9 -0.103881983384E+04 0.28743E-03 -0.16137E-03 906 0.112E-01 0.101E-01
DAV: 10 -0.103881946689E+04 0.36695E-03 -0.55590E-04 924 0.744E-02 0.594E-02
DAV: 11 -0.103881928664E+04 0.18026E-03 -0.57061E-04 1005 0.676E-02 0.114E-01
DAV: 12 -0.103881921854E+04 0.68091E-04 -0.37159E-04 906 0.485E-02 0.954E-02
DAV: 13 -0.103881916278E+04 0.55761E-04 -0.21250E-04 924 0.271E-02 0.213E-02
DAV: 14 -0.103881916748E+04 -0.46923E-05 -0.36776E-05 708 0.132E-02
2 F= -.10388192E+04 E0= -.10388354E+04 d E =-.524318E+00
trial-energy change: -0.524318 1 .order -0.529497 -2.937003 1.878009
step: 0.6084(harm= 0.6100) dis= 0.04561 next Energy= -1039.187164 (dE=-0.892E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.103911212368E+04 -0.29296E+00 -0.47843E+01 732 0.128E+01 0.234E+00
DAV: 2 -0.103921524750E+04 -0.10312E+00 -0.14569E+00 879 0.203E+00 0.117E+00
DAV: 3 -0.103919988769E+04 0.15360E-01 -0.10152E-01 897 0.505E-01 0.779E-01
DAV: 4 -0.103919604329E+04 0.38444E-02 -0.98915E-02 897 0.370E-01 0.111E+00
DAV: 5 -0.103919254209E+04 0.35012E-02 -0.28856E-01 915 0.262E-01 0.286E-01
DAV: 6 -0.103919285146E+04 -0.30937E-03 -0.54278E-03 933 0.176E-01 0.223E-01
DAV: 7 -0.103919173108E+04 0.11204E-02 -0.38346E-03 897 0.118E-01 0.250E-01
DAV: 8 -0.103919046175E+04 0.12693E-02 -0.89907E-04 897 0.534E-02 0.230E-01
DAV: 9 -0.103918998159E+04 0.48016E-03 -0.24470E-04 888 0.254E-02 0.177E-01
DAV: 10 -0.103918954055E+04 0.44104E-03 -0.12950E-03 906 0.334E-02 0.487E-02
DAV: 11 -0.103918991000E+04 -0.36945E-03 -0.13043E-03 897 0.521E-02 0.253E-01
DAV: 12 -0.103918943484E+04 0.47516E-03 -0.13160E-03 870 0.413E-02 0.354E-02
DAV: 13 -0.103918954289E+04 -0.10805E-03 -0.78838E-05 816 0.218E-02 0.261E-02
DAV: 14 -0.103918953744E+04 0.54448E-05 -0.25885E-05 699 0.148E-02
3 F= -.10391895E+04 E0= -.10392034E+04 d E =-.894688E+00
curvature: -0.30 expect dE=-0.700E+00 dE for cont linesearch -0.252E-04
trial: gam= 0.78649 g(F)= 0.229E+01 g(S)= 0.000E+00 ort =-0.156E-01 (trialstep = 0.662E+00)
search vector abs. value= 0.409E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.103955566553E+04 -0.36612E+00 -0.22833E+02 732 0.281E+01 0.448E+00
DAV: 2 -0.104007542702E+04 -0.51976E+00 -0.61998E+00 870 0.401E+00 0.197E+00
DAV: 3 -0.104002276844E+04 0.52659E-01 -0.15639E-01 906 0.819E-01 0.122E+00
DAV: 4 -0.104000439517E+04 0.18373E-01 -0.12262E-01 870 0.753E-01 0.443E-01
DAV: 5 -0.104000353741E+04 0.85776E-03 -0.21456E-02 897 0.321E-01 0.295E-01
DAV: 6 -0.104000325203E+04 0.28538E-03 -0.12007E-02 870 0.230E-01 0.131E-01
DAV: 7 -0.104000306684E+04 0.18519E-03 -0.18051E-03 888 0.897E-02 0.899E-02
DAV: 8 -0.104000289097E+04 0.17586E-03 -0.71119E-04 888 0.628E-02 0.395E-02
DAV: 9 -0.104000280518E+04 0.85788E-04 -0.13121E-04 960 0.369E-02 0.230E-02
DAV: 10 -0.104000275723E+04 0.47951E-04 -0.97191E-05 897 0.301E-02 0.130E-02
DAV: 11 -0.104000274223E+04 0.15009E-04 -0.49960E-05 861 0.199E-02 0.150E-02
DAV: 12 -0.104000273210E+04 0.10130E-04 -0.13366E-05 609 0.136E-02 0.804E-03
DAV: 13 -0.104000273109E+04 0.10074E-05 -0.19092E-05 609 0.991E-03
4 F= -.10400027E+04 E0= -.10400110E+04 d E =-.813194E+00
trial-energy change: -0.813194 1 .order -0.822206 -1.511681 -0.132731
step: 0.7290(harm= 0.7262) dis= 0.04948 next Energy= -1040.009398 (dE=-0.820E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104000502088E+04 -0.22888E-02 -0.23146E+00 744 0.283E+00 0.445E-01
DAV: 2 -0.104000996370E+04 -0.49428E-02 -0.60102E-02 861 0.398E-01 0.193E-01
DAV: 3 -0.104000946775E+04 0.49595E-03 -0.15206E-03 906 0.800E-02 0.120E-01
DAV: 4 -0.104000930381E+04 0.16394E-03 -0.11411E-03 870 0.730E-02 0.420E-02
DAV: 5 -0.104000930314E+04 0.66987E-06 -0.21711E-04 888 0.319E-02 0.281E-02
DAV: 6 -0.104000930346E+04 -0.32681E-06 -0.11150E-04 843 0.221E-02 0.131E-02
DAV: 7 -0.104000930166E+04 0.18062E-05 -0.14827E-05 492 0.846E-03
5 F= -.10400093E+04 E0= -.10400176E+04 d E =-.819764E+00
curvature: -0.65 expect dE=-0.139E+01 dE for cont linesearch -0.348E-05
trial: gam= 0.90632 g(F)= 0.214E+01 g(S)= 0.000E+00 ort =-0.468E-02 (trialstep = 0.504E+00)
search vector abs. value= 0.548E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104034173907E+04 -0.33244E+00 -0.18029E+02 732 0.249E+01 0.331E+00
DAV: 2 -0.104073630300E+04 -0.39456E+00 -0.46428E+00 870 0.345E+00 0.171E+00
DAV: 3 -0.104070104043E+04 0.35263E-01 -0.93888E-02 906 0.643E-01 0.108E+00
DAV: 4 -0.104068719272E+04 0.13848E-01 -0.93374E-02 870 0.658E-01 0.370E-01
DAV: 5 -0.104068710384E+04 0.88883E-04 -0.18496E-02 888 0.284E-01 0.258E-01
DAV: 6 -0.104068700994E+04 0.93894E-04 -0.93736E-03 870 0.199E-01 0.111E-01
DAV: 7 -0.104068693136E+04 0.78588E-04 -0.10574E-03 879 0.680E-02 0.707E-02
DAV: 8 -0.104068688156E+04 0.49793E-04 -0.45089E-04 870 0.451E-02 0.327E-02
DAV: 9 -0.104068685237E+04 0.29193E-04 -0.63168E-05 870 0.242E-02 0.176E-02
DAV: 10 -0.104068683919E+04 0.13184E-04 -0.50384E-05 825 0.181E-02 0.832E-03
DAV: 11 -0.104068683382E+04 0.53701E-05 -0.12231E-05 627 0.113E-02
6 F= -.10406868E+04 E0= -.10406952E+04 d E =-.677532E+00
trial-energy change: -0.677532 1 .order -0.674756 -1.073407 -0.276105
step: 0.6731(harm= 0.6779) dis= 0.05537 next Energy= -1040.733448 (dE=-0.724E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104069647705E+04 -0.96379E-02 -0.20489E+01 732 0.841E+00 0.111E+00
DAV: 2 -0.104073878781E+04 -0.42311E-01 -0.50264E-01 879 0.115E+00 0.564E-01
DAV: 3 -0.104073497838E+04 0.38094E-02 -0.10402E-02 906 0.212E-01 0.355E-01
DAV: 4 -0.104073344622E+04 0.15322E-02 -0.92706E-03 870 0.207E-01 0.117E-01
DAV: 5 -0.104073346056E+04 -0.14342E-04 -0.19825E-03 879 0.928E-02 0.796E-02
DAV: 6 -0.104073345683E+04 0.37279E-05 -0.95491E-04 870 0.640E-02 0.373E-02
DAV: 7 -0.104073344431E+04 0.12525E-04 -0.11556E-04 879 0.226E-02 0.242E-02
DAV: 8 -0.104073343687E+04 0.74436E-05 -0.48969E-05 825 0.149E-02
7 F= -.10407334E+04 E0= -.10407419E+04 d E =-.724135E+00
curvature: -0.87 expect dE=-0.126E+01 dE for cont linesearch -0.161E-05
trial: gam= 0.66416 g(F)= 0.145E+01 g(S)= 0.000E+00 ort = 0.319E-02 (trialstep = 0.537E+00)
search vector abs. value= 0.387E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104092911451E+04 -0.19567E+00 -0.15472E+02 732 0.228E+01 0.313E+00
DAV: 2 -0.104125628132E+04 -0.32717E+00 -0.40135E+00 870 0.321E+00 0.153E+00
DAV: 3 -0.104122361257E+04 0.32669E-01 -0.97229E-02 897 0.610E-01 0.944E-01
DAV: 4 -0.104121016284E+04 0.13450E-01 -0.70200E-02 879 0.575E-01 0.313E-01
DAV: 5 -0.104121039101E+04 -0.22818E-03 -0.15805E-02 888 0.260E-01 0.214E-01
DAV: 6 -0.104121037899E+04 0.12023E-04 -0.57581E-03 870 0.153E-01 0.106E-01
DAV: 7 -0.104121025136E+04 0.12763E-03 -0.70247E-04 879 0.561E-02 0.634E-02
DAV: 8 -0.104121020609E+04 0.45268E-04 -0.33085E-04 888 0.406E-02 0.333E-02
DAV: 9 -0.104121016529E+04 0.40806E-04 -0.59275E-05 924 0.280E-02 0.158E-02
DAV: 10 -0.104121015504E+04 0.10249E-04 -0.92405E-05 879 0.230E-02 0.122E-02
DAV: 11 -0.104121014769E+04 0.73529E-05 -0.10300E-05 609 0.117E-02
8 F= -.10412101E+04 E0= -.10412186E+04 d E =-.476711E+00
trial-energy change: -0.476711 1 .order -0.477662 -0.778229 -0.177094
step: 0.6958(harm= 0.6958) dis= 0.05060 next Energy= -1041.237184 (dE=-0.504E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104121321671E+04 -0.30617E-02 -0.13446E+01 744 0.672E+00 0.907E-01
DAV: 2 -0.104124013227E+04 -0.26916E-01 -0.33004E-01 870 0.930E-01 0.433E-01
DAV: 3 -0.104123746580E+04 0.26665E-02 -0.76109E-03 897 0.174E-01 0.268E-01
DAV: 4 -0.104123635957E+04 0.11062E-02 -0.56246E-03 879 0.164E-01 0.839E-02
DAV: 5 -0.104123639729E+04 -0.37720E-04 -0.13830E-03 888 0.762E-02 0.605E-02
DAV: 6 -0.104123639419E+04 0.30921E-05 -0.46464E-04 870 0.435E-02 0.311E-02
DAV: 7 -0.104123638272E+04 0.11471E-04 -0.51808E-05 834 0.160E-02 0.188E-02
DAV: 8 -0.104123637715E+04 0.55675E-05 -0.24468E-05 672 0.121E-02
9 F= -.10412364E+04 E0= -.10412448E+04 d E =-.502940E+00
curvature: -0.93 expect dE=-0.114E+01 dE for cont linesearch -0.238E-05
trial: gam= 0.86164 g(F)= 0.122E+01 g(S)= 0.000E+00 ort = 0.315E-02 (trialstep = 0.537E+00)
search vector abs. value= 0.410E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104143931912E+04 -0.20294E+00 -0.14071E+02 732 0.217E+01 0.265E+00
DAV: 2 -0.104173151525E+04 -0.29220E+00 -0.34101E+00 879 0.296E+00 0.141E+00
DAV: 3 -0.104170669170E+04 0.24824E-01 -0.67489E-02 897 0.525E-01 0.878E-01
DAV: 4 -0.104169615035E+04 0.10541E-01 -0.56577E-02 879 0.539E-01 0.276E-01
DAV: 5 -0.104169659279E+04 -0.44245E-03 -0.14521E-02 888 0.235E-01 0.208E-01
DAV: 6 -0.104169643612E+04 0.15667E-03 -0.50908E-03 870 0.142E-01 0.970E-02
DAV: 7 -0.104169633889E+04 0.97233E-04 -0.48112E-04 915 0.505E-02 0.580E-02
DAV: 8 -0.104169628758E+04 0.51307E-04 -0.24163E-04 888 0.384E-02 0.254E-02
DAV: 9 -0.104169626519E+04 0.22394E-04 -0.63877E-05 906 0.231E-02 0.137E-02
DAV: 10 -0.104169625808E+04 0.71130E-05 -0.42472E-05 861 0.150E-02
10 F= -.10416963E+04 E0= -.10417047E+04 d E =-.459881E+00
trial-energy change: -0.459881 1 .order -0.459630 -0.658661 -0.260598
step: 0.8882(harm= 0.8882) dis= 0.06543 next Energy= -1041.781309 (dE=-0.545E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104167303654E+04 0.23229E-01 -0.60335E+01 732 0.143E+01 0.173E+00
DAV: 2 -0.104179507958E+04 -0.12204E+00 -0.14307E+00 870 0.193E+00 0.915E-01
DAV: 3 -0.104178474014E+04 0.10339E-01 -0.27884E-02 897 0.340E-01 0.569E-01
DAV: 4 -0.104178022367E+04 0.45165E-02 -0.23575E-02 879 0.351E-01 0.173E-01
DAV: 5 -0.104178044909E+04 -0.22542E-03 -0.63370E-03 888 0.155E-01 0.134E-01
DAV: 6 -0.104178037441E+04 0.74684E-04 -0.21001E-03 870 0.913E-02 0.637E-02
DAV: 7 -0.104178033025E+04 0.44158E-04 -0.19467E-04 915 0.324E-02 0.380E-02
DAV: 8 -0.104178030404E+04 0.26208E-04 -0.92363E-05 879 0.254E-02 0.152E-02
DAV: 9 -0.104178029445E+04 0.95911E-05 -0.24978E-05 672 0.154E-02
11 F= -.10417803E+04 E0= -.10417888E+04 d E =-.543917E+00
curvature: -1.48 expect dE=-0.191E+01 dE for cont linesearch -0.917E-05
trial: gam= 1.03739 g(F)= 0.128E+01 g(S)= 0.000E+00 ort =-0.503E-02 (trialstep = 0.438E+00)
search vector abs. value= 0.569E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104193602573E+04 -0.15572E+00 -0.12384E+02 732 0.204E+01 0.249E+00
DAV: 2 -0.104220043821E+04 -0.26441E+00 -0.31015E+00 861 0.282E+00 0.134E+00
DAV: 3 -0.104217925546E+04 0.21183E-01 -0.63040E-02 888 0.501E-01 0.846E-01
DAV: 4 -0.104216948818E+04 0.97673E-02 -0.56120E-02 879 0.527E-01 0.268E-01
DAV: 5 -0.104216977953E+04 -0.29135E-03 -0.13514E-02 879 0.231E-01 0.198E-01
DAV: 6 -0.104216963885E+04 0.14068E-03 -0.48827E-03 870 0.139E-01 0.937E-02
DAV: 7 -0.104216953384E+04 0.10501E-03 -0.53470E-04 888 0.477E-02 0.533E-02
DAV: 8 -0.104216948705E+04 0.46788E-04 -0.21427E-04 888 0.343E-02 0.256E-02
DAV: 9 -0.104216945510E+04 0.31958E-04 -0.47226E-05 861 0.243E-02 0.121E-02
DAV: 10 -0.104216944612E+04 0.89765E-05 -0.61379E-05 870 0.187E-02
12 F= -.10421694E+04 E0= -.10421780E+04 d E =-.389152E+00
trial-energy change: -0.389152 1 .order -0.390686 -0.559835 -0.221536
step: 0.7383(harm= 0.7245) dis= 0.07498 next Energy= -1042.244976 (dE=-0.465E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104213548497E+04 0.33970E-01 -0.58340E+01 732 0.140E+01 0.170E+00
DAV: 2 -0.104225728129E+04 -0.12180E+00 -0.14286E+00 870 0.192E+00 0.903E-01
DAV: 3 -0.104224765972E+04 0.96216E-02 -0.28473E-02 897 0.336E-01 0.573E-01
DAV: 4 -0.104224314339E+04 0.45163E-02 -0.25062E-02 870 0.355E-01 0.176E-01
DAV: 5 -0.104224333041E+04 -0.18702E-03 -0.62918E-03 888 0.157E-01 0.136E-01
DAV: 6 -0.104224324217E+04 0.88236E-04 -0.24093E-03 870 0.995E-02 0.639E-02
DAV: 7 -0.104224319322E+04 0.48948E-04 -0.25683E-04 897 0.344E-02 0.381E-02
DAV: 8 -0.104224316411E+04 0.29118E-04 -0.97846E-05 861 0.238E-02 0.161E-02
DAV: 9 -0.104224314825E+04 0.15851E-04 -0.19997E-05 636 0.176E-02 0.821E-03
DAV: 10 -0.104224314403E+04 0.42240E-05 -0.42946E-05 807 0.159E-02
13 F= -.10422431E+04 E0= -.10422518E+04 d E =-.462850E+00
curvature: -1.61 expect dE=-0.200E+01 dE for cont linesearch -0.392E-04
trial: gam= 0.96627 g(F)= 0.124E+01 g(S)= 0.000E+00 ort =-0.118E-01 (trialstep = 0.434E+00)
search vector abs. value= 0.653E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104239301248E+04 -0.14986E+00 -0.12227E+02 732 0.202E+01 0.244E+00
DAV: 2 -0.104264628815E+04 -0.25328E+00 -0.29707E+00 870 0.278E+00 0.135E+00
DAV: 3 -0.104262582268E+04 0.20465E-01 -0.62451E-02 888 0.496E-01 0.859E-01
DAV: 4 -0.104261714559E+04 0.86771E-02 -0.61309E-02 870 0.550E-01 0.273E-01
DAV: 5 -0.104261744897E+04 -0.30338E-03 -0.13969E-02 879 0.234E-01 0.220E-01
DAV: 6 -0.104261720455E+04 0.24442E-03 -0.60287E-03 870 0.155E-01 0.995E-02
DAV: 7 -0.104261705324E+04 0.15130E-03 -0.70795E-04 897 0.555E-02 0.625E-02
DAV: 8 -0.104261685403E+04 0.19921E-03 -0.35588E-04 888 0.377E-02 0.573E-02
DAV: 9 -0.104261691130E+04 -0.57268E-04 -0.88801E-05 825 0.152E-02 0.512E-02
DAV: 10 -0.104261697600E+04 -0.64701E-04 -0.14422E-04 726 0.175E-02 0.407E-02
DAV: 11 -0.104261708577E+04 -0.10977E-03 -0.32845E-04 933 0.299E-02 0.429E-02
DAV: 12 -0.104261719685E+04 -0.11108E-03 -0.22916E-04 888 0.301E-02 0.466E-02
DAV: 13 -0.104261721236E+04 -0.15515E-04 -0.58125E-05 825 0.120E-02 0.506E-02
DAV: 14 -0.104261720560E+04 0.67625E-05 -0.92222E-07 411 0.301E-03
14 F= -.10426172E+04 E0= -.10426263E+04 d E =-.374062E+00
trial-energy change: -0.374062 1 .order -0.373576 -0.534329 -0.212823
step: 0.7206(harm= 0.7206) dis= 0.06669 next Energy= -1042.687160 (dE=-0.444E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104259059798E+04 0.26614E-01 -0.53640E+01 732 0.133E+01 0.160E+00
DAV: 2 -0.104269851296E+04 -0.10791E+00 -0.12789E+00 870 0.183E+00 0.888E-01
DAV: 3 -0.104268950105E+04 0.90119E-02 -0.27174E-02 897 0.328E-01 0.566E-01
DAV: 4 -0.104268337006E+04 0.61310E-02 -0.27838E-02 879 0.368E-01 0.345E-01
DAV: 5 -0.104267905848E+04 0.43116E-02 -0.10537E-02 888 0.168E-01 0.365E-01
DAV: 6 -0.104268088555E+04 -0.18271E-02 -0.91215E-04 834 0.449E-02 0.423E-01
DAV: 7 -0.104267787496E+04 0.30106E-02 -0.81178E-04 1122 0.906E-02 0.406E-01
DAV: 8 -0.104267593200E+04 0.19430E-02 -0.38793E-02 987 0.150E-01 0.662E-01
DAV: 9 -0.104267710923E+04 -0.11772E-02 -0.50286E-02 852 0.101E-01 0.519E-01
DAV: 10 -0.104267519422E+04 0.19150E-02 -0.17759E-03 789 0.640E-02 0.382E-01
DAV: 11 -0.104267519446E+04 -0.23628E-06 -0.23329E-04 870 0.295E-02 0.433E-01
DAV: 12 -0.104267396140E+04 0.12331E-02 -0.22826E-03 1122 0.788E-02 0.102E-01
DAV: 13 -0.104267555293E+04 -0.15915E-02 -0.51330E-03 780 0.454E-02 0.435E-01
DAV: 14 -0.104267539218E+04 0.16075E-03 -0.80495E-05 798 0.198E-02 0.443E-01
DAV: 15 -0.104267499348E+04 0.39870E-03 -0.11115E-04 573 0.660E-03 0.375E-01
DAV: 16 -0.104267447902E+04 0.51446E-03 -0.18152E-03 861 0.271E-02 0.164E-01
DAV: 17 -0.104267461246E+04 -0.13344E-03 -0.49190E-04 807 0.213E-02 0.247E-02
DAV: 18 -0.104267476221E+04 -0.14975E-03 -0.13174E-04 690 0.127E-02 0.999E-02
DAV: 19 -0.104267472921E+04 0.32998E-04 -0.19401E-05 510 0.798E-03 0.683E-02
DAV: 20 -0.104267473056E+04 -0.13457E-05 -0.26700E-06 420 0.299E-03
15 F= -.10426747E+04 E0= -.10426918E+04 d E =-.431587E+00
curvature: -1.91 expect dE=-0.190E+01 dE for cont linesearch -0.715E-04
trial: gam= 0.77587 g(F)= 0.995E+00 g(S)= 0.000E+00 ort =-0.156E-01 (trialstep = 0.491E+00)
search vector abs. value= 0.490E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104278093127E+04 -0.10620E+00 -0.11476E+02 732 0.193E+01 0.271E+00
DAV: 2 -0.104300508444E+04 -0.22415E+00 -0.26888E+00 870 0.265E+00 0.140E+00
DAV: 3 -0.104299371428E+04 0.11370E-01 -0.27633E-01 897 0.534E-01 0.186E+00
DAV: 4 -0.104298167917E+04 0.12035E-01 -0.59343E-01 915 0.311E-01 0.740E-01
DAV: 5 -0.104297895026E+04 0.27289E-02 -0.34110E-02 861 0.371E-01 0.240E-01
DAV: 6 -0.104297886059E+04 0.89669E-04 -0.88571E-03 888 0.175E-01 0.150E-01
DAV: 7 -0.104297855952E+04 0.30107E-03 -0.30479E-03 870 0.116E-01 0.760E-02
DAV: 8 -0.104297843859E+04 0.12093E-03 -0.38671E-04 978 0.460E-02 0.471E-02
DAV: 9 -0.104297833882E+04 0.99776E-04 -0.19395E-04 870 0.349E-02 0.286E-02
DAV: 10 -0.104297828046E+04 0.58354E-04 -0.61814E-05 879 0.249E-02 0.272E-02
DAV: 11 -0.104297824574E+04 0.34724E-04 -0.44958E-05 861 0.196E-02 0.259E-02
DAV: 12 -0.104297822723E+04 0.18506E-04 -0.18394E-05 690 0.113E-02 0.222E-02
DAV: 13 -0.104297820601E+04 0.21219E-04 -0.12779E-05 645 0.114E-02 0.163E-02
DAV: 14 -0.104297819397E+04 0.12047E-04 -0.16578E-05 663 0.109E-02 0.107E-02
DAV: 15 -0.104297819073E+04 0.32333E-05 -0.12412E-05 546 0.728E-03
16 F= -.10429782E+04 E0= -.10429869E+04 d E =-.303460E+00
trial-energy change: -0.303460 1 .order -0.294343 -0.482385 -0.106301
step: 0.6085(harm= 0.6297) dis= 0.04800 next Energy= -1042.991044 (dE=-0.316E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104298186691E+04 -0.36729E-02 -0.65800E+00 732 0.463E+00 0.634E-01
DAV: 2 -0.104299445849E+04 -0.12592E-01 -0.14979E-01 870 0.629E-01 0.310E-01
DAV: 3 -0.104299332500E+04 0.11335E-02 -0.33100E-03 897 0.117E-01 0.188E-01
DAV: 4 -0.104299290943E+04 0.41557E-03 -0.26775E-03 870 0.114E-01 0.522E-02
DAV: 5 -0.104299294042E+04 -0.30993E-04 -0.64845E-04 870 0.482E-02 0.426E-02
DAV: 6 -0.104299293498E+04 0.54351E-05 -0.19950E-04 870 0.275E-02 0.205E-02
DAV: 7 -0.104299293076E+04 0.42283E-05 -0.17341E-05 555 0.101E-02
17 F= -.10429929E+04 E0= -.10430016E+04 d E =-.318200E+00
curvature: -1.53 expect dE=-0.120E+01 dE for cont linesearch -0.330E-03
trial: gam= 0.74162 g(F)= 0.785E+00 g(S)= 0.000E+00 ort = 0.325E-01 (trialstep = 0.514E+00)
search vector abs. value= 0.353E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104310984680E+04 -0.11691E+00 -0.83935E+01 732 0.165E+01 0.226E+00
DAV: 2 -0.104326611294E+04 -0.15627E+00 -0.19615E+00 861 0.225E+00 0.118E+00
DAV: 3 -0.104325550068E+04 0.10612E-01 -0.13955E-01 897 0.455E-01 0.148E+00
DAV: 4 -0.104325306870E+04 0.24320E-02 -0.35434E-01 870 0.244E-01 0.760E-01
DAV: 5 -0.104325110158E+04 0.19671E-02 -0.19994E-02 816 0.305E-01 0.478E-01
DAV: 6 -0.104324847523E+04 0.26263E-02 -0.75967E-03 888 0.156E-01 0.581E-01
DAV: 7 -0.104324385927E+04 0.46160E-02 -0.28041E-03 879 0.861E-02 0.491E-01
DAV: 8 -0.104324391335E+04 -0.54079E-04 -0.28711E-04 807 0.277E-02 0.480E-01
DAV: 9 -0.104324394022E+04 -0.26866E-04 -0.64875E-06 627 0.411E-03 0.479E-01
DAV: 10 -0.104324494485E+04 -0.10046E-02 -0.46600E-04 852 0.327E-02 0.480E-01
DAV: 11 -0.104324679122E+04 -0.18464E-02 -0.10705E-03 888 0.351E-02 0.493E-01
DAV: 12 -0.104324567550E+04 0.11157E-02 -0.18462E-04 798 0.206E-02 0.491E-01
DAV: 13 -0.104324650442E+04 -0.82892E-03 -0.11770E-04 600 0.139E-02 0.492E-01
DAV: 14 -0.104325054465E+04 -0.40402E-02 -0.19717E-03 951 0.861E-02 0.350E-01
DAV: 15 -0.104325317369E+04 -0.26290E-02 -0.13744E-03 906 0.695E-02 0.287E-01
DAV: 16 -0.104325731004E+04 -0.41364E-02 -0.44855E-03 1032 0.153E-01 0.538E-01
DAV: 17 -0.104324014916E+04 0.17161E-01 0.62475E-03 915 0.400E-01 0.184E-01
DAV: 18 -0.104325002054E+04 -0.98714E-02 -0.54743E-02 906 0.192E-01 0.116E+00
DAV: 19 -0.104324102093E+04 0.89996E-02 -0.31020E-02 834 0.111E-01 0.489E-01
DAV: 20 -0.104324102536E+04 -0.44315E-05 -0.42717E-03 861 0.680E-02 0.228E-01
DAV: 21 -0.104324133597E+04 -0.31061E-03 -0.67378E-04 843 0.396E-02 0.125E-01
DAV: 22 -0.104324294240E+04 -0.16064E-02 -0.94080E-03 924 0.487E-02 0.585E-01
DAV: 23 -0.104324432595E+04 -0.13835E-02 -0.67903E-04 825 0.350E-02 0.891E-01
DAV: 24 -0.104324297182E+04 0.13541E-02 -0.10306E-04 735 0.208E-02 0.859E-01
DAV: 25 -0.104324308288E+04 -0.11106E-03 -0.59287E-06 609 0.598E-03 0.885E-01
DAV: 26 -0.104324623566E+04 -0.31528E-02 -0.31036E-04 807 0.336E-02 0.113E+00
DAV: 27 -0.104324562618E+04 0.60948E-03 -0.92291E-05 735 0.168E-02 0.116E+00
DAV: 28 -0.104324599960E+04 -0.37342E-03 -0.36700E-05 753 0.134E-02 0.120E+00
DAV: 29 -0.104324294204E+04 0.30576E-02 -0.14325E-04 798 0.290E-02 0.105E+00
DAV: 30 -0.104324377794E+04 -0.83590E-03 -0.33155E-05 654 0.873E-03 0.106E+00
DAV: 31 -0.104324354677E+04 0.23117E-03 -0.72335E-06 555 0.464E-03 0.104E+00
DAV: 32 -0.104324281225E+04 0.73451E-03 -0.29274E-05 672 0.136E-02 0.965E-01
DAV: 33 -0.104324145844E+04 0.13538E-02 -0.36806E-04 915 0.406E-02 0.779E-01
DAV: 34 -0.104324195113E+04 -0.49269E-03 -0.18001E-04 771 0.249E-02 0.740E-01
DAV: 35 -0.104324085964E+04 0.10915E-02 -0.61091E-04 1014 0.345E-02 0.504E-01
DAV: 36 -0.104324104171E+04 -0.18207E-03 -0.11181E-03 762 0.200E-02 0.324E-01
DAV: 37 -0.104324256122E+04 -0.15195E-02 -0.17297E-03 942 0.589E-02 0.530E-01
DAV: 38 -0.104324196999E+04 0.59123E-03 -0.32694E-04 789 0.230E-02 0.453E-01
DAV: 39 -0.104324112053E+04 0.84946E-03 -0.38009E-03 744 0.307E-02 0.140E-01
DAV: 40 -0.104324152413E+04 -0.40360E-03 -0.11350E-04 717 0.194E-02 0.103E-01
DAV: 41 -0.104324157120E+04 -0.47064E-04 -0.15932E-04 654 0.116E-02 0.109E-01
DAV: 42 -0.104324154515E+04 0.26050E-04 -0.41757E-05 636 0.151E-02 0.690E-02
DAV: 43 -0.104324154863E+04 -0.34853E-05 -0.95767E-06 510 0.574E-03
18 F= -.10432415E+04 E0= -.10432588E+04 d E =-.248618E+00
trial-energy change: -0.248618 1 .order -0.257897 -0.416300 -0.099494
step: 0.7297(harm= 0.6761) dis= 0.06422 next Energy= -1043.261680 (dE=-0.269E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104324069282E+04 0.85232E-03 -0.14748E+01 732 0.690E+00 0.153E+00
DAV: 2 -0.104330808841E+04 -0.67396E-01 -0.21083E+00 897 0.115E+00 0.132E+00
DAV: 3 -0.104327821653E+04 0.29872E-01 -0.95306E-02 870 0.348E-01 0.660E-01
DAV: 4 -0.104327123064E+04 0.69859E-02 -0.45214E-02 852 0.219E-01 0.419E-01
DAV: 5 -0.104326590567E+04 0.53250E-02 -0.40941E-03 897 0.116E-01 0.703E-01
DAV: 6 -0.104326842034E+04 -0.25147E-02 -0.14653E-03 816 0.598E-02 0.493E-01
DAV: 7 -0.104326884292E+04 -0.42258E-03 -0.21607E-03 816 0.805E-02 0.434E-01
DAV: 8 -0.104326999357E+04 -0.11506E-02 -0.87757E-04 942 0.711E-02 0.305E-01
DAV: 9 -0.104327141846E+04 -0.14249E-02 -0.58292E-04 906 0.485E-02 0.203E-01
DAV: 10 -0.104327176239E+04 -0.34393E-03 -0.13564E-04 771 0.197E-02 0.198E-01
DAV: 11 -0.104327182443E+04 -0.62033E-04 -0.43055E-06 582 0.338E-03 0.196E-01
DAV: 12 -0.104327211164E+04 -0.28721E-03 -0.51365E-05 726 0.126E-02 0.171E-01
DAV: 13 -0.104327296748E+04 -0.85584E-03 -0.55285E-04 870 0.487E-02 0.133E-01
DAV: 14 -0.104327374748E+04 -0.78000E-03 -0.48833E-04 897 0.472E-02 0.150E-01
DAV: 15 -0.104327405967E+04 -0.31219E-03 -0.26699E-04 897 0.281E-02 0.164E-01
DAV: 16 -0.104327463754E+04 -0.57788E-03 -0.13430E-04 807 0.279E-02 0.180E-01
DAV: 17 -0.104327565617E+04 -0.10186E-02 -0.34350E-04 906 0.459E-02 0.212E-01
DAV: 18 -0.104327445293E+04 0.12032E-02 -0.47421E-04 969 0.585E-02 0.177E-01
DAV: 19 -0.104327370557E+04 0.74736E-03 -0.46439E-04 978 0.460E-02 0.154E-01
DAV: 20 -0.104327343670E+04 0.26887E-03 -0.13892E-04 897 0.201E-02 0.146E-01
DAV: 21 -0.104327270708E+04 0.72961E-03 -0.27290E-04 771 0.394E-02 0.143E-01
DAV: 22 -0.104326001359E+04 0.12693E-01 0.15508E-02 960 0.243E-01 0.318E-01
DAV: 23 -0.104326027377E+04 -0.26018E-03 -0.26553E-03 834 0.628E-02 0.305E-01
DAV: 24 -0.104326047896E+04 -0.20519E-03 -0.65353E-05 843 0.122E-02 0.345E-01
DAV: 25 -0.104326689649E+04 -0.64175E-02 -0.18954E-02 960 0.933E-02 0.529E-01
DAV: 26 -0.104326660121E+04 0.29528E-03 -0.38447E-04 762 0.312E-02 0.531E-01
DAV: 27 -0.104326656305E+04 0.38159E-04 -0.10473E-05 618 0.586E-03 0.527E-01
DAV: 28 -0.104326658294E+04 -0.19886E-04 -0.42646E-06 492 0.379E-03 0.525E-01
DAV: 29 -0.104326713612E+04 -0.55318E-03 -0.19894E-05 636 0.759E-03 0.492E-01
DAV: 30 -0.104326631726E+04 0.81886E-03 -0.18587E-04 978 0.372E-02 0.545E-01
DAV: 31 -0.104326624761E+04 0.69657E-04 -0.79894E-05 816 0.135E-02 0.544E-01
DAV: 32 -0.104326590932E+04 0.33829E-03 -0.48154E-06 528 0.521E-03 0.558E-01
DAV: 33 -0.104326514248E+04 0.76684E-03 -0.21837E-05 636 0.111E-02 0.581E-01
DAV: 34 -0.104326545396E+04 -0.31148E-03 -0.21795E-05 636 0.778E-03 0.572E-01
DAV: 35 -0.104326568754E+04 -0.23358E-03 -0.87075E-06 438 0.481E-03 0.566E-01
DAV: 36 -0.104326564734E+04 0.40202E-04 -0.15969E-06 384 0.238E-03 0.568E-01
DAV: 37 -0.104326573926E+04 -0.91922E-04 -0.12073E-06 384 0.176E-03 0.565E-01
DAV: 38 -0.104326599957E+04 -0.26031E-03 -0.30257E-05 636 0.890E-03 0.559E-01
DAV: 39 -0.104326609078E+04 -0.91211E-04 -0.11189E-05 402 0.556E-03 0.558E-01
DAV: 40 -0.104326613381E+04 -0.43027E-04 -0.23850E-06 384 0.356E-03 0.555E-01
DAV: 41 -0.104326620700E+04 -0.73192E-04 -0.10041E-06 384 0.224E-03 0.553E-01
DAV: 42 -0.104326652451E+04 -0.31751E-03 -0.13943E-05 528 0.560E-03 0.543E-01
DAV: 43 -0.104326595005E+04 0.57446E-03 -0.20494E-05 600 0.836E-03 0.567E-01
DAV: 44 -0.104326587821E+04 0.71839E-04 -0.29346E-06 447 0.392E-03 0.568E-01
DAV: 45 -0.104326586452E+04 0.13691E-04 -0.11052E-06 384 0.166E-03 0.569E-01
DAV: 46 -0.104326583896E+04 0.25565E-04 -0.16305E-07 384 0.653E-04 0.569E-01
DAV: 47 -0.104326569932E+04 0.13964E-03 -0.22758E-05 744 0.126E-02 0.580E-01
DAV: 48 -0.104326458297E+04 0.11163E-02 -0.62478E-05 726 0.122E-02 0.600E-01
DAV: 49 -0.104326467103E+04 -0.88066E-04 -0.73222E-05 852 0.187E-02 0.596E-01
DAV: 50 -0.104326456148E+04 0.10956E-03 -0.24110E-05 609 0.766E-03 0.598E-01
DAV: 51 -0.104326453301E+04 0.28468E-04 -0.18932E-06 384 0.239E-03 0.599E-01
DAV: 52 -0.104326635776E+04 -0.18247E-02 -0.13032E-04 744 0.278E-02 0.535E-01
DAV: 53 -0.104326577990E+04 0.57786E-03 -0.25269E-05 645 0.163E-02 0.574E-01
DAV: 54 -0.104326583432E+04 -0.54425E-04 -0.21231E-05 645 0.782E-03 0.572E-01
DAV: 55 -0.104326583756E+04 -0.32386E-05 -0.25801E-06 384 0.276E-03
19 F= -.10432658E+04 E0= -.10432809E+04 d E =-.272907E+00
curvature: -1.31 expect dE=-0.135E+01 dE for cont linesearch -0.209E-02
trial: gam= 1.47461 g(F)= 0.103E+01 g(S)= 0.000E+00 ort =-0.750E-01 (trialstep = 0.232E+00)
search vector abs. value= 0.848E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104337203652E+04 -0.10620E+00 -0.38113E+01 732 0.112E+01 0.145E+00
DAV: 2 -0.104344111496E+04 -0.69078E-01 -0.82218E-01 870 0.147E+00 0.766E-01
DAV: 3 -0.104343377981E+04 0.73352E-02 -0.19597E-02 888 0.270E-01 0.532E-01
DAV: 4 -0.104343167402E+04 0.21058E-02 -0.10107E-01 879 0.264E-01 0.141E+00
DAV: 5 -0.104342143944E+04 0.10235E-01 -0.10136E-01 798 0.169E-01 0.266E-01
DAV: 6 -0.104342363154E+04 -0.21921E-02 -0.25162E-03 780 0.103E-01 0.345E-01
DAV: 7 -0.104342263851E+04 0.99303E-03 -0.13994E-03 897 0.640E-02 0.133E-01
DAV: 8 -0.104342265807E+04 -0.19557E-04 -0.25958E-03 924 0.769E-02 0.352E-01
DAV: 9 -0.104342206031E+04 0.59776E-03 -0.32162E-03 807 0.388E-02 0.149E-01
DAV: 10 -0.104342219247E+04 -0.13217E-03 -0.16074E-04 762 0.266E-02 0.556E-02
DAV: 11 -0.104342216099E+04 0.31490E-04 -0.54953E-05 717 0.155E-02 0.187E-02
DAV: 12 -0.104342216588E+04 -0.48940E-05 -0.17178E-05 645 0.132E-02
20 F= -.10434222E+04 E0= -.10434394E+04 d E =-.156328E+00
trial-energy change: -0.156328 1 .order -0.168896 -0.213252 -0.124541
step: 0.5576(harm= 0.5576) dis= 0.05737 next Energy= -1043.522154 (dE=-0.256E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104340869864E+04 0.13462E-01 -0.75087E+01 732 0.157E+01 0.204E+00
DAV: 2 -0.104354313751E+04 -0.13444E+00 -0.16428E+00 870 0.207E+00 0.112E+00
DAV: 3 -0.104352507163E+04 0.18066E-01 -0.37831E-02 888 0.391E-01 0.683E-01
DAV: 4 -0.104352098883E+04 0.40828E-02 -0.19412E-02 870 0.289E-01 0.439E-01
DAV: 5 -0.104353817386E+04 -0.17185E-01 -0.23618E-01 942 0.208E-01 0.176E+00
DAV: 6 -0.104351539620E+04 0.22778E-01 -0.61535E-02 807 0.148E-01 0.337E-01
DAV: 7 -0.104351923142E+04 -0.38352E-02 -0.37085E-03 816 0.867E-02 0.219E-01
DAV: 8 -0.104351976913E+04 -0.53771E-03 -0.46339E-04 780 0.399E-02 0.517E-02
DAV: 9 -0.104351976984E+04 -0.70968E-06 -0.13205E-04 879 0.270E-02 0.100E-01
DAV: 10 -0.104351968777E+04 0.82070E-04 -0.63926E-05 726 0.193E-02 0.169E-02
DAV: 11 -0.104351970045E+04 -0.12685E-04 -0.23391E-05 663 0.125E-02 0.855E-03
DAV: 12 -0.104351969834E+04 0.21104E-05 -0.47305E-06 600 0.741E-03
21 F= -.10435197E+04 E0= -.10435370E+04 d E =-.253861E+00
curvature: -2.57 expect dE=-0.197E+01 dE for cont linesearch -0.120E-02
trial: gam= 0.37846 g(F)= 0.765E+00 g(S)= 0.000E+00 ort = 0.629E-01 (trialstep = 0.297E+00)
search vector abs. value= 0.203E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104366616439E+04 -0.14646E+00 -0.15212E+01 732 0.711E+00 0.118E+00
DAV: 2 -0.104369513588E+04 -0.28971E-01 -0.38023E-01 861 0.103E+00 0.687E-01
DAV: 3 -0.104371241270E+04 -0.17277E-01 -0.27791E-01 915 0.262E-01 0.176E+00
DAV: 4 -0.104368548947E+04 0.26923E-01 -0.15140E-01 843 0.184E-01 0.372E-01
DAV: 5 -0.104368864633E+04 -0.31569E-02 -0.66636E-03 798 0.168E-01 0.128E-01
DAV: 6 -0.104368870418E+04 -0.57853E-04 -0.14952E-03 897 0.753E-02 0.653E-02
DAV: 7 -0.104368868988E+04 0.14302E-04 -0.50688E-04 888 0.474E-02 0.470E-02
DAV: 8 -0.104368867636E+04 0.13524E-04 -0.74750E-05 816 0.182E-02 0.350E-02
DAV: 9 -0.104368866630E+04 0.10056E-04 -0.44137E-05 789 0.129E-02 0.251E-02
DAV: 10 -0.104368866047E+04 0.58306E-05 -0.93856E-06 582 0.779E-03
22 F= -.10436887E+04 E0= -.10437061E+04 d E =-.168962E+00
trial-energy change: -0.168962 1 .order -0.168830 -0.234443 -0.103216
step: 0.5308(harm= 0.5308) dis= 0.02080 next Energy= -1043.729120 (dE=-0.209E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104371460139E+04 -0.25935E-01 -0.94188E+00 732 0.560E+00 0.932E-01
DAV: 2 -0.104373227789E+04 -0.17676E-01 -0.23518E-01 861 0.808E-01 0.515E-01
DAV: 3 -0.104374125834E+04 -0.89805E-02 -0.14670E-01 906 0.206E-01 0.158E+00
DAV: 4 -0.104372585487E+04 0.15403E-01 -0.12802E-01 807 0.144E-01 0.351E-01
DAV: 5 -0.104372840398E+04 -0.25491E-02 -0.42608E-03 789 0.139E-01 0.993E-02
DAV: 6 -0.104372841721E+04 -0.13233E-04 -0.94424E-04 888 0.600E-02 0.495E-02
DAV: 7 -0.104372840527E+04 0.11938E-04 -0.35795E-04 879 0.402E-02 0.272E-02
DAV: 8 -0.104372839585E+04 0.94204E-05 -0.43981E-05 735 0.152E-02
23 F= -.10437284E+04 E0= -.10437459E+04 d E =-.208698E+00
curvature: -0.68 expect dE=-0.416E+00 dE for cont linesearch -0.260E-04
trial: gam= 0.86262 g(F)= 0.610E+00 g(S)= 0.000E+00 ort =-0.880E-02 (trialstep = 0.331E+00)
search vector abs. value= 0.210E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104385754472E+04 -0.12914E+00 -0.18716E+01 732 0.789E+00 0.175E+00
DAV: 2 -0.104391223738E+04 -0.54693E-01 -0.20552E+00 906 0.134E+00 0.129E+00
DAV: 3 -0.104388634711E+04 0.25890E-01 -0.10400E-01 870 0.397E-01 0.626E-01
DAV: 4 -0.104388262624E+04 0.37209E-02 -0.52837E-02 861 0.304E-01 0.264E-01
DAV: 5 -0.104388189713E+04 0.72911E-03 -0.92210E-03 942 0.142E-01 0.122E-01
DAV: 6 -0.104388166390E+04 0.23324E-03 -0.16030E-03 861 0.684E-02 0.439E-02
DAV: 7 -0.104388158930E+04 0.74593E-04 -0.22604E-04 906 0.365E-02 0.399E-02
DAV: 8 -0.104388150155E+04 0.87750E-04 -0.99164E-05 951 0.320E-02 0.206E-02
DAV: 9 -0.104388147145E+04 0.30106E-04 -0.59612E-05 897 0.212E-02 0.151E-02
DAV: 10 -0.104388145751E+04 0.13937E-04 -0.33398E-05 807 0.150E-02 0.810E-03
DAV: 11 -0.104388145156E+04 0.59512E-05 -0.14032E-05 627 0.104E-02
24 F= -.10438815E+04 E0= -.10438900E+04 d E =-.153056E+00
trial-energy change: -0.153056 1 .order -0.152186 -0.199619 -0.104754
step: 0.6613(harm= 0.6974) dis= 0.03350 next Energy= -1043.934427 (dE=-0.206E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104390966542E+04 -0.28208E-01 -0.18454E+01 732 0.786E+00 0.116E+00
DAV: 2 -0.104394370358E+04 -0.34038E-01 -0.43504E-01 852 0.108E+00 0.584E-01
DAV: 3 -0.104393935535E+04 0.43482E-02 -0.11990E-02 888 0.228E-01 0.352E-01
DAV: 4 -0.104393820080E+04 0.11545E-02 -0.12111E-02 870 0.235E-01 0.121E-01
DAV: 5 -0.104393816029E+04 0.40513E-04 -0.23424E-03 870 0.100E-01 0.929E-02
DAV: 6 -0.104393814683E+04 0.13465E-04 -0.11073E-03 861 0.638E-02 0.402E-02
DAV: 7 -0.104393813033E+04 0.16492E-04 -0.12624E-04 870 0.223E-02 0.247E-02
DAV: 8 -0.104393812561E+04 0.47207E-05 -0.61157E-05 870 0.163E-02
25 F= -.10439381E+04 E0= -.10439467E+04 d E =-.209730E+00
curvature: -1.21 expect dE=-0.577E+00 dE for cont linesearch -0.496E-03
trial: gam= 0.65876 g(F)= 0.478E+00 g(S)= 0.000E+00 ort = 0.294E-01 (trialstep = 0.397E+00)
search vector abs. value= 0.143E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104404611576E+04 -0.10799E+00 -0.18031E+01 732 0.788E+00 0.120E+00
DAV: 2 -0.104407961597E+04 -0.33500E-01 -0.43748E-01 870 0.111E+00 0.591E-01
DAV: 3 -0.104407521065E+04 0.44053E-02 -0.12455E-02 906 0.242E-01 0.354E-01
DAV: 4 -0.104407375470E+04 0.14559E-02 -0.10352E-02 870 0.232E-01 0.115E-01
DAV: 5 -0.104407373832E+04 0.16379E-04 -0.23915E-03 888 0.102E-01 0.916E-02
DAV: 6 -0.104407370028E+04 0.38041E-04 -0.10655E-03 870 0.643E-02 0.428E-02
DAV: 7 -0.104407367196E+04 0.28316E-04 -0.11201E-04 888 0.248E-02 0.278E-02
DAV: 8 -0.104407365585E+04 0.16109E-04 -0.71069E-05 870 0.204E-02 0.132E-02
DAV: 9 -0.104407364661E+04 0.92367E-05 -0.12120E-05 645 0.130E-02
26 F= -.10440736E+04 E0= -.10440823E+04 d E =-.135521E+00
trial-energy change: -0.135521 1 .order -0.135709 -0.197711 -0.073706
step: 0.6336(harm= 0.6336) dis= 0.02480 next Energy= -1044.095739 (dE=-0.158E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104408573993E+04 -0.12084E-01 -0.63699E+00 732 0.468E+00 0.706E-01
DAV: 2 -0.104409755982E+04 -0.11820E-01 -0.15418E-01 870 0.656E-01 0.351E-01
DAV: 3 -0.104409598316E+04 0.15767E-02 -0.43517E-03 906 0.144E-01 0.211E-01
DAV: 4 -0.104409544956E+04 0.53360E-03 -0.36762E-03 870 0.138E-01 0.682E-02
DAV: 5 -0.104409544049E+04 0.90741E-05 -0.86285E-04 888 0.619E-02 0.545E-02
DAV: 6 -0.104409542487E+04 0.15613E-04 -0.38433E-04 879 0.388E-02 0.257E-02
DAV: 7 -0.104409541355E+04 0.11322E-04 -0.37701E-05 753 0.151E-02 0.170E-02
DAV: 8 -0.104409540646E+04 0.70962E-05 -0.31647E-05 789 0.140E-02
27 F= -.10440954E+04 E0= -.10441041E+04 d E =-.157281E+00
curvature: -0.91 expect dE=-0.381E+00 dE for cont linesearch -0.107E-06
trial: gam= 0.93585 g(F)= 0.419E+00 g(S)= 0.000E+00 ort = 0.411E-03 (trialstep = 0.380E+00)
search vector abs. value= 0.167E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104418792931E+04 -0.92516E-01 -0.18969E+01 732 0.804E+00 0.112E+00
DAV: 2 -0.104422250037E+04 -0.34571E-01 -0.43275E-01 861 0.110E+00 0.573E-01
DAV: 3 -0.104421893833E+04 0.35620E-02 -0.99976E-03 906 0.209E-01 0.351E-01
DAV: 4 -0.104421780505E+04 0.11333E-02 -0.10915E-02 870 0.228E-01 0.115E-01
DAV: 5 -0.104421778230E+04 0.22749E-04 -0.23554E-03 852 0.984E-02 0.944E-02
DAV: 6 -0.104421773955E+04 0.42753E-04 -0.11174E-03 861 0.658E-02 0.400E-02
DAV: 7 -0.104421772678E+04 0.12769E-04 -0.10256E-04 879 0.211E-02 0.236E-02
DAV: 8 -0.104421772056E+04 0.62155E-05 -0.35593E-05 816 0.144E-02
28 F= -.10442177E+04 E0= -.10442264E+04 d E =-.122314E+00
trial-energy change: -0.122314 1 .order -0.122332 -0.159370 -0.085294
step: 0.8182(harm= 0.8182) dis= 0.03690 next Energy= -1044.266844 (dE=-0.171E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104422636021E+04 -0.86334E-02 -0.25153E+01 732 0.926E+00 0.131E+00
DAV: 2 -0.104427221256E+04 -0.45852E-01 -0.57530E-01 861 0.127E+00 0.661E-01
DAV: 3 -0.104426744307E+04 0.47695E-02 -0.13453E-02 906 0.242E-01 0.404E-01
DAV: 4 -0.104426591086E+04 0.15322E-02 -0.14187E-02 870 0.261E-01 0.131E-01
DAV: 5 -0.104426588855E+04 0.22317E-04 -0.31186E-03 861 0.113E-01 0.108E-01
DAV: 6 -0.104426583129E+04 0.57252E-04 -0.14356E-03 861 0.746E-02 0.465E-02
DAV: 7 -0.104426581256E+04 0.18731E-04 -0.13106E-04 870 0.245E-02 0.273E-02
DAV: 8 -0.104426580213E+04 0.10433E-04 -0.48965E-05 906 0.176E-02 0.879E-03
DAV: 9 -0.104426579962E+04 0.25049E-05 -0.13895E-05 618 0.960E-03
29 F= -.10442658E+04 E0= -.10442744E+04 d E =-.170393E+00
curvature: -1.63 expect dE=-0.774E+00 dE for cont linesearch -0.146E-04
trial: gam= 1.09604 g(F)= 0.474E+00 g(S)= 0.000E+00 ort =-0.386E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.247E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104435138892E+04 -0.85587E-01 -0.19852E+01 732 0.823E+00 0.106E+00
DAV: 2 -0.104438864160E+04 -0.37253E-01 -0.45563E-01 861 0.112E+00 0.572E-01
DAV: 3 -0.104438500401E+04 0.36376E-02 -0.97184E-03 897 0.207E-01 0.353E-01
DAV: 4 -0.104438372386E+04 0.12802E-02 -0.10618E-02 870 0.231E-01 0.105E-01
DAV: 5 -0.104438376451E+04 -0.40648E-04 -0.26113E-03 870 0.988E-02 0.896E-02
DAV: 6 -0.104438371527E+04 0.49239E-04 -0.96058E-04 870 0.602E-02 0.385E-02
DAV: 7 -0.104438369793E+04 0.17335E-04 -0.93522E-05 870 0.209E-02 0.212E-02
DAV: 8 -0.104438369045E+04 0.74858E-05 -0.34968E-05 798 0.147E-02
30 F= -.10443837E+04 E0= -.10443923E+04 d E =-.117891E+00
trial-energy change: -0.117891 1 .order -0.118019 -0.148589 -0.087450
step: 0.7684(harm= 0.7684) dis= 0.04083 next Energy= -1044.446360 (dE=-0.181E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104437981108E+04 0.38869E-02 -0.40607E+01 732 0.118E+01 0.152E+00
DAV: 2 -0.104445632487E+04 -0.76514E-01 -0.93623E-01 861 0.160E+00 0.820E-01
DAV: 3 -0.104444884934E+04 0.74755E-02 -0.20048E-02 897 0.297E-01 0.507E-01
DAV: 4 -0.104444616650E+04 0.26828E-02 -0.21865E-02 870 0.331E-01 0.152E-01
DAV: 5 -0.104444624985E+04 -0.83354E-04 -0.54265E-03 879 0.142E-01 0.129E-01
DAV: 6 -0.104444614550E+04 0.10435E-03 -0.19488E-03 870 0.854E-02 0.555E-02
DAV: 7 -0.104444610748E+04 0.38013E-04 -0.18842E-04 879 0.298E-02 0.305E-02
DAV: 8 -0.104444609002E+04 0.17465E-04 -0.72667E-05 906 0.216E-02 0.112E-02
DAV: 9 -0.104444608330E+04 0.67197E-05 -0.16035E-05 627 0.119E-02
31 F= -.10444461E+04 E0= -.10444547E+04 d E =-.180284E+00
curvature: -2.02 expect dE=-0.962E+00 dE for cont linesearch -0.299E-06
trial: gam= 0.98061 g(F)= 0.476E+00 g(S)= 0.000E+00 ort = 0.604E-03 (trialstep = 0.352E+00)
search vector abs. value= 0.286E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104452715119E+04 -0.81061E-01 -0.26405E+01 732 0.954E+00 0.124E+00
DAV: 2 -0.104457853255E+04 -0.51381E-01 -0.61005E-01 870 0.130E+00 0.676E-01
DAV: 3 -0.104457379966E+04 0.47329E-02 -0.11595E-02 906 0.238E-01 0.423E-01
DAV: 4 -0.104457219378E+04 0.16059E-02 -0.15944E-02 888 0.288E-01 0.133E-01
DAV: 5 -0.104457219092E+04 0.28612E-05 -0.39328E-03 852 0.123E-01 0.118E-01
DAV: 6 -0.104457206895E+04 0.12197E-03 -0.13884E-03 870 0.722E-02 0.481E-02
DAV: 7 -0.104457202612E+04 0.42830E-04 -0.15108E-04 888 0.262E-02 0.270E-02
DAV: 8 -0.104457197813E+04 0.47987E-04 -0.56726E-05 825 0.229E-02 0.153E-02
DAV: 9 -0.104457195371E+04 0.24425E-04 -0.48688E-05 834 0.142E-02 0.166E-02
DAV: 10 -0.104457197323E+04 -0.19517E-04 -0.17581E-05 582 0.708E-03 0.183E-02
DAV: 11 -0.104457206071E+04 -0.87487E-04 -0.25859E-04 807 0.294E-02 0.283E-02
DAV: 12 -0.104457206014E+04 0.57238E-06 -0.44939E-05 753 0.877E-03
32 F= -.10445721E+04 E0= -.10445812E+04 d E =-.125977E+00
trial-energy change: -0.125977 1 .order -0.126012 -0.167736 -0.084288
step: 0.7081(harm= 0.7081) dis= 0.03942 next Energy= -1044.614664 (dE=-0.169E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104456816391E+04 0.38968E-02 -0.26944E+01 732 0.964E+00 0.126E+00
DAV: 2 -0.104461978318E+04 -0.51619E-01 -0.62256E-01 870 0.131E+00 0.693E-01
DAV: 3 -0.104461210551E+04 0.76777E-02 -0.14230E-02 897 0.256E-01 0.597E-01
DAV: 4 -0.104459969705E+04 0.12408E-01 -0.76935E-03 888 0.162E-01 0.465E-01
DAV: 5 -0.104460432841E+04 -0.46314E-02 -0.85510E-02 906 0.152E-01 0.136E+00
DAV: 6 -0.104459457826E+04 0.97501E-02 -0.83559E-02 825 0.197E-01 0.282E-01
DAV: 7 -0.104459993473E+04 -0.53565E-02 -0.50216E-03 825 0.110E-01 0.781E-01
DAV: 8 -0.104459640208E+04 0.35327E-02 -0.26025E-03 816 0.728E-02 0.514E-01
DAV: 9 -0.104459574808E+04 0.65399E-03 -0.34495E-04 942 0.405E-02 0.400E-01
DAV: 10 -0.104459507836E+04 0.66973E-03 -0.35163E-04 915 0.451E-02 0.552E-02
DAV: 11 -0.104459545981E+04 -0.38145E-03 -0.18132E-04 798 0.270E-02 0.757E-02
DAV: 12 -0.104459545161E+04 0.81997E-05 -0.33539E-05 708 0.134E-02
33 F= -.10445955E+04 E0= -.10446120E+04 d E =-.149368E+00
curvature: -2.12 expect dE=-0.102E+01 dE for cont linesearch -0.902E-04
trial: gam= 1.02742 g(F)= 0.482E+00 g(S)= 0.000E+00 ort =-0.110E-01 (trialstep = 0.348E+00)
search vector abs. value= 0.347E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104467607363E+04 -0.80614E-01 -0.27545E+01 732 0.974E+00 0.152E+00
DAV: 2 -0.104478756355E+04 -0.11149E+00 -0.20399E+00 879 0.144E+00 0.154E+00
DAV: 3 -0.104473767733E+04 0.49886E-01 -0.93168E-02 870 0.359E-01 0.145E+00
DAV: 4 -0.104472827620E+04 0.94011E-02 -0.34185E-01 897 0.266E-01 0.968E-01
DAV: 5 -0.104472226562E+04 0.60106E-02 -0.12244E-02 798 0.202E-01 0.985E-01
DAV: 6 -0.104471442359E+04 0.78420E-02 -0.14277E-02 888 0.172E-01 0.209E-01
DAV: 7 -0.104471591605E+04 -0.14925E-02 -0.23383E-03 834 0.816E-02 0.261E-01
DAV: 8 -0.104471573516E+04 0.18089E-03 -0.77162E-04 906 0.652E-02 0.561E-02
DAV: 9 -0.104471590905E+04 -0.17389E-03 -0.35919E-04 897 0.349E-02 0.180E-01
DAV: 10 -0.104471571942E+04 0.18963E-03 -0.24578E-04 978 0.353E-02 0.545E-02
DAV: 11 -0.104471573559E+04 -0.16168E-04 -0.72779E-05 789 0.147E-02 0.195E-02
DAV: 12 -0.104471573473E+04 0.86150E-06 -0.90690E-06 519 0.725E-03
34 F= -.10447157E+04 E0= -.10447323E+04 d E =-.120283E+00
trial-energy change: -0.120283 1 .order -0.120054 -0.163692 -0.076416
step: 0.6529(harm= 0.6529) dis= 0.04135 next Energy= -1044.748960 (dE=-0.154E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104471917873E+04 -0.34431E-02 -0.21112E+01 732 0.852E+00 0.135E+00
DAV: 2 -0.104481718060E+04 -0.98002E-01 -0.17193E+00 879 0.127E+00 0.146E+00
DAV: 3 -0.104476733779E+04 0.49843E-01 -0.77740E-02 879 0.325E-01 0.153E+00
DAV: 4 -0.104475146439E+04 0.15873E-01 -0.19458E-01 888 0.184E-01 0.892E-01
DAV: 5 -0.104475165947E+04 -0.19508E-03 -0.69272E-03 780 0.183E-01 0.731E-01
DAV: 6 -0.104474885008E+04 0.28094E-02 -0.57580E-03 870 0.141E-01 0.314E-01
DAV: 7 -0.104474940059E+04 -0.55051E-03 -0.21967E-03 861 0.772E-02 0.302E-01
DAV: 8 -0.104474969325E+04 -0.29266E-03 -0.34885E-04 789 0.375E-02 0.339E-01
DAV: 9 -0.104474910371E+04 0.58953E-03 -0.41025E-04 906 0.316E-02 0.552E-02
DAV: 10 -0.104474923451E+04 -0.13080E-03 -0.60673E-05 753 0.154E-02 0.294E-02
DAV: 11 -0.104474924309E+04 -0.85720E-05 -0.41163E-05 753 0.147E-02
35 F= -.10447492E+04 E0= -.10447659E+04 d E =-.153791E+00
curvature: -2.41 expect dE=-0.988E+00 dE for cont linesearch -0.117E-06
trial: gam= 0.79230 g(F)= 0.410E+00 g(S)= 0.000E+00 ort = 0.410E-03 (trialstep = 0.409E+00)
search vector abs. value= 0.259E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104482357709E+04 -0.74343E-01 -0.28627E+01 732 0.984E+00 0.135E+00
DAV: 2 -0.104488598597E+04 -0.62409E-01 -0.65058E-01 861 0.134E+00 0.828E-01
DAV: 3 -0.104486896600E+04 0.17020E-01 -0.26951E-02 888 0.274E-01 0.532E-01
DAV: 4 -0.104490023560E+04 -0.31270E-01 -0.33023E-01 906 0.308E-01 0.136E+00
DAV: 5 -0.104487527324E+04 0.24962E-01 -0.11676E-02 825 0.151E-01 0.147E+00
DAV: 6 -0.104486584884E+04 0.94244E-02 -0.15656E-02 906 0.639E-02 0.778E-01
DAV: 7 -0.104486532076E+04 0.52808E-03 -0.80865E-03 915 0.107E-01 0.143E-01
DAV: 8 -0.104486919059E+04 -0.38698E-02 -0.79583E-03 861 0.726E-02 0.611E-01
DAV: 9 -0.104486914508E+04 0.45506E-04 -0.28718E-04 780 0.321E-02 0.632E-01
DAV: 10 -0.104486698545E+04 0.21596E-02 -0.19379E-03 933 0.391E-02 0.440E-01
DAV: 11 -0.104486618883E+04 0.79662E-03 -0.60042E-04 879 0.327E-02 0.138E-01
DAV: 12 -0.104486648039E+04 -0.29156E-03 -0.13437E-04 762 0.182E-02 0.700E-02
DAV: 13 -0.104486659132E+04 -0.11092E-03 -0.25627E-05 627 0.947E-03 0.915E-02
DAV: 14 -0.104486659866E+04 -0.73420E-05 -0.19872E-05 582 0.904E-03
36 F= -.10448666E+04 E0= -.10448831E+04 d E =-.117356E+00
trial-energy change: -0.117356 1 .order -0.117590 -0.167796 -0.067385
step: 0.6836(harm= 0.6836) dis= 0.04017 next Energy= -1044.889444 (dE=-0.140E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104486999543E+04 -0.34041E-02 -0.12894E+01 732 0.660E+00 0.902E-01
DAV: 2 -0.104489918149E+04 -0.29186E-01 -0.28996E-01 861 0.894E-01 0.846E-01
DAV: 3 -0.104490344164E+04 -0.42601E-02 -0.20223E-01 924 0.203E-01 0.159E+00
DAV: 4 -0.104488933304E+04 0.14109E-01 -0.15112E-01 879 0.160E-01 0.569E-01
DAV: 5 -0.104489057570E+04 -0.12427E-02 -0.18207E-02 807 0.164E-01 0.581E-01
DAV: 6 -0.104488908237E+04 0.14933E-02 -0.32891E-03 861 0.813E-02 0.151E-01
DAV: 7 -0.104488927988E+04 -0.19751E-03 -0.59115E-04 816 0.420E-02 0.886E-02
DAV: 8 -0.104488924529E+04 0.34587E-04 -0.85877E-05 879 0.160E-02 0.399E-02
DAV: 9 -0.104488923971E+04 0.55824E-05 -0.17005E-05 573 0.109E-02
37 F= -.10448892E+04 E0= -.10449059E+04 d E =-.139997E+00
curvature: -2.16 expect dE=-0.798E+00 dE for cont linesearch -0.114E-05
trial: gam= 0.92220 g(F)= 0.370E+00 g(S)= 0.000E+00 ort = 0.117E-02 (trialstep = 0.464E+00)
search vector abs. value= 0.258E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104496042590E+04 -0.71181E-01 -0.37867E+01 732 0.113E+01 0.180E+00
DAV: 2 -0.104504251820E+04 -0.82092E-01 -0.12997E+00 888 0.168E+00 0.116E+00
DAV: 3 -0.104502485448E+04 0.17664E-01 -0.78800E-02 879 0.388E-01 0.624E-01
DAV: 4 -0.104502078350E+04 0.40710E-02 -0.35341E-02 870 0.341E-01 0.245E-01
DAV: 5 -0.104502022850E+04 0.55500E-03 -0.79923E-03 906 0.166E-01 0.115E-01
DAV: 6 -0.104502014083E+04 0.87670E-04 -0.15787E-03 870 0.750E-02 0.677E-02
DAV: 7 -0.104502001153E+04 0.12930E-03 -0.18514E-04 924 0.352E-02 0.394E-02
DAV: 8 -0.104501990420E+04 0.10733E-03 -0.90960E-05 888 0.376E-02 0.199E-02
DAV: 9 -0.104501986433E+04 0.39873E-04 -0.81952E-05 951 0.292E-02 0.136E-02
DAV: 10 -0.104501985622E+04 0.81032E-05 -0.86378E-05 870 0.216E-02
38 F= -.10450199E+04 E0= -.10450284E+04 d E =-.130617E+00
trial-energy change: -0.130617 1 .order -0.124296 -0.171970 -0.076622
step: 0.6974(harm= 0.8369) dis= 0.04393 next Energy= -1045.039929 (dE=-0.151E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104503216426E+04 -0.12300E-01 -0.95823E+00 732 0.571E+00 0.762E-01
DAV: 2 -0.104504868749E+04 -0.16523E-01 -0.20496E-01 861 0.756E-01 0.411E-01
DAV: 3 -0.104504693197E+04 0.17555E-02 -0.45876E-03 897 0.144E-01 0.249E-01
DAV: 4 -0.104504640358E+04 0.52839E-03 -0.45357E-03 879 0.151E-01 0.681E-02
DAV: 5 -0.104504643326E+04 -0.29677E-04 -0.10834E-03 843 0.643E-02 0.575E-02
DAV: 6 -0.104504642223E+04 0.11028E-04 -0.39710E-04 861 0.383E-02 0.268E-02
DAV: 7 -0.104504641389E+04 0.83399E-05 -0.37753E-05 690 0.145E-02
39 F= -.10450464E+04 E0= -.10450549E+04 d E =-.157174E+00
curvature: -2.50 expect dE=-0.727E+00 dE for cont linesearch -0.366E-02
ZBRENT: increasing intervall
opt : 1.1641 next Energy= -1045.026630 (dE=-0.137E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104496846876E+04 0.77953E-01 -0.38326E+01 732 0.114E+01 0.154E+00
DAV: 2 -0.104503519909E+04 -0.66730E-01 -0.82860E-01 861 0.152E+00 0.824E-01
DAV: 3 -0.104502821839E+04 0.69807E-02 -0.18690E-02 897 0.291E-01 0.500E-01
DAV: 4 -0.104502613139E+04 0.20870E-02 -0.18672E-02 879 0.307E-01 0.141E-01
DAV: 5 -0.104502623217E+04 -0.10078E-03 -0.43843E-03 852 0.130E-01 0.118E-01
DAV: 6 -0.104502618246E+04 0.49710E-04 -0.16597E-03 870 0.783E-02 0.542E-02
DAV: 7 -0.104502615071E+04 0.31744E-04 -0.16617E-04 915 0.289E-02 0.298E-02
DAV: 8 -0.104502614373E+04 0.69854E-05 -0.74412E-05 879 0.186E-02
40 F= -.10450261E+04 E0= -.10450347E+04 d E =-.136904E+00
curvature: 13.53 expect dE= 0.108E+02 dE for cont linesearch 0.115E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8342 next Energy= -1045.050614 (dE=-0.161E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104502202535E+04 0.41254E-02 -0.19148E+01 732 0.807E+00 0.108E+00
DAV: 2 -0.104505512985E+04 -0.33105E-01 -0.41072E-01 861 0.107E+00 0.583E-01
DAV: 3 -0.104505165338E+04 0.34765E-02 -0.93657E-03 897 0.205E-01 0.353E-01
DAV: 4 -0.104505063243E+04 0.10209E-02 -0.89762E-03 879 0.212E-01 0.969E-02
DAV: 5 -0.104505069008E+04 -0.57646E-04 -0.20912E-03 843 0.899E-02 0.802E-02
DAV: 6 -0.104505067576E+04 0.14315E-04 -0.80704E-04 870 0.546E-02 0.379E-02
DAV: 7 -0.104505065994E+04 0.15822E-04 -0.84559E-05 870 0.213E-02 0.211E-02
DAV: 8 -0.104505065866E+04 0.12825E-05 -0.41276E-05 843 0.129E-02
41 F= -.10450507E+04 E0= -.10450592E+04 d E =-.161419E+00
curvature: -0.49 expect dE=-0.193E+00 dE for cont linesearch -0.323E-07
trial: gam= 1.01362 g(F)= 0.391E+00 g(S)= 0.000E+00 ort =-0.410E-03 (trialstep = 0.456E+00)
search vector abs. value= 0.304E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104510839642E+04 -0.57736E-01 -0.37722E+01 732 0.113E+01 0.158E+00
DAV: 2 -0.104517289283E+04 -0.64496E-01 -0.81159E-01 870 0.149E+00 0.851E-01
DAV: 3 -0.104516636742E+04 0.65254E-02 -0.19246E-02 897 0.291E-01 0.516E-01
DAV: 4 -0.104516467691E+04 0.16905E-02 -0.20020E-02 861 0.305E-01 0.154E-01
DAV: 5 -0.104516459724E+04 0.79665E-04 -0.42105E-03 852 0.131E-01 0.123E-01
DAV: 6 -0.104516454293E+04 0.54316E-04 -0.22130E-03 879 0.912E-02 0.539E-02
DAV: 7 -0.104516450993E+04 0.32994E-04 -0.21044E-04 924 0.318E-02 0.318E-02
DAV: 8 -0.104516450093E+04 0.90019E-05 -0.96065E-05 879 0.198E-02
42 F= -.10451645E+04 E0= -.10451731E+04 d E =-.113842E+00
trial-energy change: -0.113842 1 .order -0.114105 -0.178064 -0.050147
step: 0.6354(harm= 0.6354) dis= 0.04154 next Energy= -1045.174593 (dE=-0.124E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104516550611E+04 -0.99618E-03 -0.57960E+00 732 0.442E+00 0.619E-01
DAV: 2 -0.104517536612E+04 -0.98600E-02 -0.12468E-01 870 0.586E-01 0.332E-01
DAV: 3 -0.104517437783E+04 0.98830E-03 -0.29829E-03 897 0.114E-01 0.201E-01
DAV: 4 -0.104517411072E+04 0.26710E-03 -0.31050E-03 861 0.122E-01 0.607E-02
DAV: 5 -0.104517409926E+04 0.11460E-04 -0.66553E-04 852 0.521E-02 0.496E-02
DAV: 6 -0.104517408670E+04 0.12563E-04 -0.34538E-04 879 0.364E-02 0.213E-02
DAV: 7 -0.104517408104E+04 0.56559E-05 -0.31133E-05 627 0.123E-02
43 F= -.10451741E+04 E0= -.10451827E+04 d E =-.123422E+00
curvature: -2.47 expect dE=-0.967E+00 dE for cont linesearch -0.206E-05
trial: gam= 0.97661 g(F)= 0.391E+00 g(S)= 0.000E+00 ort =-0.159E-02 (trialstep = 0.455E+00)
search vector abs. value= 0.328E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104523312689E+04 -0.59040E-01 -0.41808E+01 732 0.118E+01 0.160E+00
DAV: 2 -0.104530441527E+04 -0.71288E-01 -0.88951E-01 861 0.156E+00 0.899E-01
DAV: 3 -0.104529712069E+04 0.72946E-02 -0.20986E-02 906 0.307E-01 0.539E-01
DAV: 4 -0.104529544955E+04 0.16711E-02 -0.22051E-02 861 0.318E-01 0.159E-01
DAV: 5 -0.104529538683E+04 0.62717E-04 -0.46205E-03 861 0.137E-01 0.123E-01
DAV: 6 -0.104529534895E+04 0.37889E-04 -0.23536E-03 879 0.930E-02 0.539E-02
DAV: 7 -0.104529531183E+04 0.37115E-04 -0.22521E-04 951 0.333E-02 0.314E-02
DAV: 8 -0.104529530222E+04 0.96131E-05 -0.10305E-04 888 0.213E-02 0.128E-02
DAV: 9 -0.104529529806E+04 0.41541E-05 -0.11154E-05 627 0.987E-03
44 F= -.10452953E+04 E0= -.10453038E+04 d E =-.121217E+00
trial-energy change: -0.121217 1 .order -0.121474 -0.177354 -0.065593
step: 0.7222(harm= 0.7222) dis= 0.04880 next Energy= -1045.314803 (dE=-0.141E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104529317444E+04 0.21278E-02 -0.14404E+01 732 0.692E+00 0.930E-01
DAV: 2 -0.104531759195E+04 -0.24418E-01 -0.30465E-01 861 0.913E-01 0.526E-01
DAV: 3 -0.104531506010E+04 0.25318E-02 -0.71525E-03 897 0.180E-01 0.315E-01
DAV: 4 -0.104531448208E+04 0.57802E-03 -0.76635E-03 861 0.188E-01 0.931E-02
DAV: 5 -0.104531446012E+04 0.21958E-04 -0.16218E-03 861 0.810E-02 0.730E-02
DAV: 6 -0.104531444244E+04 0.17681E-04 -0.82502E-04 879 0.552E-02 0.317E-02
DAV: 7 -0.104531442930E+04 0.13142E-04 -0.77312E-05 861 0.194E-02 0.188E-02
DAV: 8 -0.104531442507E+04 0.42297E-05 -0.36860E-05 798 0.130E-02
45 F= -.10453144E+04 E0= -.10453229E+04 d E =-.140344E+00
curvature: -3.04 expect dE=-0.114E+01 dE for cont linesearch -0.137E-06
trial: gam= 0.95449 g(F)= 0.375E+00 g(S)= 0.000E+00 ort = 0.384E-03 (trialstep = 0.496E+00)
search vector abs. value= 0.337E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104535758732E+04 -0.43158E-01 -0.54119E+01 732 0.134E+01 0.181E+00
DAV: 2 -0.104544931529E+04 -0.91728E-01 -0.11399E+00 852 0.177E+00 0.984E-01
DAV: 3 -0.104544012915E+04 0.91861E-02 -0.26662E-02 897 0.335E-01 0.592E-01
DAV: 4 -0.104543746959E+04 0.26596E-02 -0.24809E-02 870 0.341E-01 0.158E-01
DAV: 5 -0.104543761462E+04 -0.14503E-03 -0.57619E-03 861 0.144E-01 0.129E-01
DAV: 6 -0.104543755420E+04 0.60421E-04 -0.20969E-03 870 0.861E-02 0.598E-02
DAV: 7 -0.104543751405E+04 0.40153E-04 -0.20889E-04 897 0.308E-02 0.332E-02
DAV: 8 -0.104543750651E+04 0.75436E-05 -0.92577E-05 870 0.195E-02
46 F= -.10454375E+04 E0= -.10454461E+04 d E =-.123081E+00
trial-energy change: -0.123081 1 .order -0.123328 -0.186239 -0.060416
step: 0.7339(harm= 0.7339) dis= 0.05364 next Energy= -1045.452258 (dE=-0.138E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104543321305E+04 0.43010E-02 -0.12485E+01 732 0.644E+00 0.868E-01
DAV: 2 -0.104545418423E+04 -0.20971E-01 -0.26134E-01 852 0.847E-01 0.471E-01
DAV: 3 -0.104545207684E+04 0.21074E-02 -0.61217E-03 897 0.161E-01 0.282E-01
DAV: 4 -0.104545146879E+04 0.60804E-03 -0.57175E-03 879 0.165E-01 0.754E-02
DAV: 5 -0.104545150220E+04 -0.33404E-04 -0.13415E-03 852 0.694E-02 0.630E-02
DAV: 6 -0.104545148438E+04 0.17814E-04 -0.49419E-04 879 0.421E-02 0.290E-02
DAV: 7 -0.104545147389E+04 0.10493E-04 -0.47050E-05 735 0.148E-02 0.164E-02
DAV: 8 -0.104545147110E+04 0.27937E-05 -0.25845E-05 753 0.106E-02
47 F= -.10454515E+04 E0= -.10454601E+04 d E =-.137046E+00
curvature: -3.29 expect dE=-0.124E+01 dE for cont linesearch -0.561E-05
trial: gam= 0.99671 g(F)= 0.378E+00 g(S)= 0.000E+00 ort =-0.240E-02 (trialstep = 0.492E+00)
search vector abs. value= 0.372E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104549209641E+04 -0.40623E-01 -0.56691E+01 732 0.137E+01 0.176E+00
DAV: 2 -0.104558786604E+04 -0.95770E-01 -0.11686E+00 870 0.178E+00 0.998E-01
DAV: 3 -0.104557889860E+04 0.89674E-02 -0.24606E-02 906 0.319E-01 0.607E-01
DAV: 4 -0.104557613539E+04 0.27632E-02 -0.25900E-02 870 0.347E-01 0.158E-01
DAV: 5 -0.104557622958E+04 -0.94184E-04 -0.60447E-03 843 0.148E-01 0.134E-01
DAV: 6 -0.104557613586E+04 0.93719E-04 -0.22325E-03 888 0.896E-02 0.587E-02
DAV: 7 -0.104557609849E+04 0.37368E-04 -0.21606E-04 879 0.313E-02 0.333E-02
DAV: 8 -0.104557609120E+04 0.72943E-05 -0.98550E-05 897 0.204E-02
48 F= -.10455761E+04 E0= -.10455848E+04 d E =-.124620E+00
trial-energy change: -0.124620 1 .order -0.125381 -0.184635 -0.066127
step: 0.7848(harm= 0.7668) dis= 0.05830 next Energy= -1045.595588 (dE=-0.144E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104556439501E+04 0.11703E-01 -0.20046E+01 732 0.815E+00 0.105E+00
DAV: 2 -0.104559792825E+04 -0.33533E-01 -0.41044E-01 861 0.105E+00 0.591E-01
DAV: 3 -0.104559479902E+04 0.31292E-02 -0.86515E-03 897 0.189E-01 0.359E-01
DAV: 4 -0.104559383013E+04 0.96889E-03 -0.91123E-03 861 0.207E-01 0.933E-02
DAV: 5 -0.104559386430E+04 -0.34165E-04 -0.21589E-03 861 0.882E-02 0.805E-02
DAV: 6 -0.104559382471E+04 0.39583E-04 -0.78492E-04 879 0.534E-02 0.354E-02
DAV: 7 -0.104559381040E+04 0.14318E-04 -0.76310E-05 870 0.185E-02 0.199E-02
DAV: 8 -0.104559380594E+04 0.44596E-05 -0.30890E-05 780 0.126E-02
49 F= -.10455938E+04 E0= -.10456026E+04 d E =-.142335E+00
curvature: -3.78 expect dE=-0.148E+01 dE for cont linesearch -0.109E-03
trial: gam= 1.04726 g(F)= 0.390E+00 g(S)= 0.000E+00 ort =-0.104E-01 (trialstep = 0.461E+00)
search vector abs. value= 0.445E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104560103661E+04 -0.72262E-02 -0.63140E+01 732 0.144E+01 0.189E+00
DAV: 2 -0.104570889991E+04 -0.10786E+00 -0.13319E+00 861 0.190E+00 0.105E+00
DAV: 3 -0.104569821358E+04 0.10686E-01 -0.29063E-02 897 0.356E-01 0.639E-01
DAV: 4 -0.104569496251E+04 0.32511E-02 -0.30418E-02 852 0.374E-01 0.174E-01
DAV: 5 -0.104569507689E+04 -0.11438E-03 -0.67942E-03 852 0.159E-01 0.142E-01
DAV: 6 -0.104569499945E+04 0.77439E-04 -0.27114E-03 870 0.992E-02 0.637E-02
DAV: 7 -0.104569495134E+04 0.48105E-04 -0.27826E-04 915 0.360E-02 0.354E-02
DAV: 8 -0.104569494565E+04 0.56892E-05 -0.12675E-04 879 0.217E-02 0.137E-02
DAV: 9 -0.104569494190E+04 0.37517E-05 -0.11318E-05 600 0.934E-03
50 F= -.10456949E+04 E0= -.10457036E+04 d E =-.101136E+00
trial-energy change: -0.101136 1 .order -0.101313 -0.174645 -0.027980
step: 0.5484(harm= 0.5484) dis= 0.04168 next Energy= -1045.697787 (dE=-0.104E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104569415785E+04 0.78781E-03 -0.23006E+00 732 0.276E+00 0.359E-01
DAV: 2 -0.104569805882E+04 -0.39010E-02 -0.48091E-02 861 0.361E-01 0.200E-01
DAV: 3 -0.104569765709E+04 0.40173E-03 -0.10371E-03 897 0.680E-02 0.121E-01
DAV: 4 -0.104569753772E+04 0.11937E-03 -0.11227E-03 861 0.720E-02 0.331E-02
DAV: 5 -0.104569754128E+04 -0.35579E-05 -0.25111E-04 843 0.307E-02 0.273E-02
DAV: 6 -0.104569753807E+04 0.32087E-05 -0.10622E-04 861 0.197E-02 0.123E-02
DAV: 7 -0.104569753597E+04 0.20972E-05 -0.94881E-06 492 0.713E-03
51 F= -.10456975E+04 E0= -.10457062E+04 d E =-.103730E+00
curvature: -3.21 expect dE=-0.919E+00 dE for cont linesearch -0.180E-05
trial: gam= 0.68056 g(F)= 0.286E+00 g(S)= 0.000E+00 ort =-0.158E-02 (trialstep = 0.478E+00)
search vector abs. value= 0.234E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104572840157E+04 -0.30863E-01 -0.36215E+01 732 0.109E+01 0.149E+00
DAV: 2 -0.104578937570E+04 -0.60974E-01 -0.76740E-01 870 0.145E+00 0.802E-01
DAV: 3 -0.104578255358E+04 0.68221E-02 -0.18421E-02 897 0.277E-01 0.484E-01
DAV: 4 -0.104578041793E+04 0.21356E-02 -0.18099E-02 888 0.287E-01 0.139E-01
DAV: 5 -0.104578043048E+04 -0.12549E-04 -0.40806E-03 879 0.128E-01 0.111E-01
DAV: 6 -0.104578038482E+04 0.45660E-04 -0.17942E-03 870 0.827E-02 0.522E-02
DAV: 7 -0.104578034522E+04 0.39593E-04 -0.18005E-04 933 0.301E-02 0.308E-02
DAV: 8 -0.104578032956E+04 0.15663E-04 -0.92329E-05 879 0.218E-02 0.118E-02
DAV: 9 -0.104578032278E+04 0.67851E-05 -0.12701E-05 645 0.119E-02
52 F= -.10457803E+04 E0= -.10457890E+04 d E =-.827868E-01
trial-energy change: -0.082787 1 .order -0.082899 -0.136145 -0.029653
step: 0.6112(harm= 0.6112) dis= 0.03366 next Energy= -1045.784563 (dE=-0.870E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104578040685E+04 -0.77285E-04 -0.28092E+00 732 0.303E+00 0.411E-01
DAV: 2 -0.104578509356E+04 -0.46867E-02 -0.59117E-02 870 0.404E-01 0.223E-01
DAV: 3 -0.104578454713E+04 0.54643E-03 -0.14124E-03 897 0.772E-02 0.135E-01
DAV: 4 -0.104578437418E+04 0.17296E-03 -0.14411E-03 888 0.814E-02 0.390E-02
DAV: 5 -0.104578437384E+04 0.33925E-06 -0.33129E-04 870 0.364E-02 0.316E-02
DAV: 6 -0.104578436833E+04 0.55098E-05 -0.14360E-04 870 0.236E-02 0.146E-02
DAV: 7 -0.104578436469E+04 0.36337E-05 -0.12505E-05 519 0.854E-03
53 F= -.10457844E+04 E0= -.10457931E+04 d E =-.868287E-01
curvature: -2.51 expect dE=-0.535E+00 dE for cont linesearch -0.101E-05
trial: gam= 0.75086 g(F)= 0.213E+00 g(S)= 0.000E+00 ort =-0.971E-03 (trialstep = 0.505E+00)
search vector abs. value= 0.153E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104581589471E+04 -0.31526E-01 -0.25414E+01 732 0.915E+00 0.121E+00
DAV: 2 -0.104585961070E+04 -0.43716E-01 -0.53293E-01 870 0.120E+00 0.669E-01
DAV: 3 -0.104585474557E+04 0.48651E-02 -0.12084E-02 906 0.238E-01 0.399E-01
DAV: 4 -0.104585329331E+04 0.14523E-02 -0.11548E-02 879 0.237E-01 0.108E-01
DAV: 5 -0.104585331444E+04 -0.21126E-04 -0.27572E-03 879 0.107E-01 0.847E-02
DAV: 6 -0.104585330447E+04 0.99751E-05 -0.92305E-04 870 0.565E-02 0.437E-02
DAV: 7 -0.104585328014E+04 0.24323E-04 -0.85889E-05 951 0.241E-02 0.279E-02
DAV: 8 -0.104585326884E+04 0.11301E-04 -0.58806E-05 861 0.191E-02 0.145E-02
DAV: 9 -0.104585326200E+04 0.68415E-05 -0.10494E-05 609 0.112E-02
54 F= -.10458533E+04 E0= -.10458620E+04 d E =-.688973E-01
trial-energy change: -0.068897 1 .order -0.069007 -0.107011 -0.031003
step: 0.7106(harm= 0.7106) dis= 0.03521 next Energy= -1045.859695 (dE=-0.753E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104585339366E+04 -0.12482E-03 -0.42277E+00 732 0.374E+00 0.490E-01
DAV: 2 -0.104586065300E+04 -0.72593E-02 -0.88383E-02 861 0.491E-01 0.273E-01
DAV: 3 -0.104585981291E+04 0.84009E-03 -0.19982E-03 906 0.980E-02 0.163E-01
DAV: 4 -0.104585956107E+04 0.25184E-03 -0.19654E-03 879 0.978E-02 0.445E-02
DAV: 5 -0.104585956263E+04 -0.15536E-05 -0.47404E-04 879 0.446E-02 0.352E-02
DAV: 6 -0.104585956014E+04 0.24854E-05 -0.16700E-04 870 0.242E-02 0.182E-02
DAV: 7 -0.104585955524E+04 0.49053E-05 -0.13160E-05 519 0.104E-02
55 F= -.10458596E+04 E0= -.10458683E+04 d E =-.751905E-01
curvature: -2.57 expect dE=-0.470E+00 dE for cont linesearch -0.212E-07
trial: gam= 0.86056 g(F)= 0.183E+00 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.546E+00)
search vector abs. value= 0.132E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104588242481E+04 -0.22865E-01 -0.25760E+01 732 0.918E+00 0.122E+00
DAV: 2 -0.104592768980E+04 -0.45265E-01 -0.55225E-01 852 0.122E+00 0.672E-01
DAV: 3 -0.104592345468E+04 0.42351E-02 -0.13277E-02 897 0.234E-01 0.410E-01
DAV: 4 -0.104592211836E+04 0.13363E-02 -0.12071E-02 861 0.236E-01 0.116E-01
DAV: 5 -0.104592214164E+04 -0.23282E-04 -0.24988E-03 879 0.101E-01 0.920E-02
DAV: 6 -0.104592211177E+04 0.29864E-04 -0.11879E-03 870 0.684E-02 0.437E-02
DAV: 7 -0.104592209023E+04 0.21540E-04 -0.12224E-04 906 0.247E-02 0.252E-02
DAV: 8 -0.104592208591E+04 0.43284E-05 -0.57173E-05 861 0.152E-02
56 F= -.10459221E+04 E0= -.10459307E+04 d E =-.625307E-01
trial-energy change: -0.062531 1 .order -0.062579 -0.099963 -0.025194
step: 0.7299(harm= 0.7299) dis= 0.03240 next Energy= -1045.926379 (dE=-0.668E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104592166739E+04 0.42284E-03 -0.29248E+00 732 0.309E+00 0.410E-01
DAV: 2 -0.104592680607E+04 -0.51387E-02 -0.62710E-02 861 0.413E-01 0.226E-01
DAV: 3 -0.104592631898E+04 0.48710E-03 -0.15148E-03 906 0.791E-02 0.137E-01
DAV: 4 -0.104592616505E+04 0.15393E-03 -0.13741E-03 870 0.803E-02 0.392E-02
DAV: 5 -0.104592616732E+04 -0.22692E-05 -0.28880E-04 870 0.346E-02 0.317E-02
DAV: 6 -0.104592616258E+04 0.47392E-05 -0.14102E-04 861 0.238E-02 0.149E-02
DAV: 7 -0.104592615968E+04 0.28960E-05 -0.12817E-05 492 0.855E-03
57 F= -.10459262E+04 E0= -.10459348E+04 d E =-.666044E-01
curvature: -2.63 expect dE=-0.504E+00 dE for cont linesearch -0.294E-05
trial: gam= 1.03820 g(F)= 0.192E+00 g(S)= 0.000E+00 ort =-0.121E-02 (trialstep = 0.477E+00)
search vector abs. value= 0.161E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104594712207E+04 -0.20959E-01 -0.24810E+01 732 0.905E+00 0.118E+00
DAV: 2 -0.104599157966E+04 -0.44458E-01 -0.53356E-01 861 0.121E+00 0.654E-01
DAV: 3 -0.104598742290E+04 0.41568E-02 -0.12046E-02 906 0.229E-01 0.398E-01
DAV: 4 -0.104598616131E+04 0.12616E-02 -0.11846E-02 879 0.238E-01 0.111E-01
DAV: 5 -0.104598620034E+04 -0.39026E-04 -0.25660E-03 879 0.991E-02 0.916E-02
DAV: 6 -0.104598617066E+04 0.29677E-04 -0.11199E-03 870 0.661E-02 0.424E-02
DAV: 7 -0.104598614836E+04 0.22297E-04 -0.11606E-04 861 0.237E-02 0.245E-02
DAV: 8 -0.104598614380E+04 0.45682E-05 -0.58577E-05 870 0.151E-02
58 F= -.10459861E+04 E0= -.10459948E+04 d E =-.599841E-01
trial-energy change: -0.059984 1 .order -0.060066 -0.090869 -0.029262
step: 0.7036(harm= 0.7036) dis= 0.03017 next Energy= -1045.993175 (dE=-0.670E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104598403345E+04 0.21149E-02 -0.55969E+00 732 0.430E+00 0.561E-01
DAV: 2 -0.104599402066E+04 -0.99872E-02 -0.12015E-01 861 0.573E-01 0.310E-01
DAV: 3 -0.104599308263E+04 0.93803E-03 -0.27096E-03 906 0.109E-01 0.188E-01
DAV: 4 -0.104599279662E+04 0.28601E-03 -0.27114E-03 879 0.115E-01 0.530E-02
DAV: 5 -0.104599280395E+04 -0.73287E-05 -0.59852E-04 879 0.477E-02 0.445E-02
DAV: 6 -0.104599279454E+04 0.94166E-05 -0.25508E-04 870 0.315E-02 0.203E-02
DAV: 7 -0.104599278882E+04 0.57135E-05 -0.23729E-05 555 0.110E-02
59 F= -.10459928E+04 E0= -.10460016E+04 d E =-.666291E-01
curvature: -2.97 expect dE=-0.629E+00 dE for cont linesearch -0.616E-05
trial: gam= 1.09187 g(F)= 0.212E+00 g(S)= 0.000E+00 ort =-0.183E-02 (trialstep = 0.395E+00)
search vector abs. value= 0.213E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104601323078E+04 -0.20436E-01 -0.24472E+01 732 0.901E+00 0.114E+00
DAV: 2 -0.104605790499E+04 -0.44674E-01 -0.53052E-01 843 0.120E+00 0.626E-01
DAV: 3 -0.104605377023E+04 0.41348E-02 -0.10698E-02 897 0.219E-01 0.384E-01
DAV: 4 -0.104605239316E+04 0.13771E-02 -0.11046E-02 888 0.236E-01 0.102E-01
DAV: 5 -0.104605250331E+04 -0.11014E-03 -0.27395E-03 861 0.989E-02 0.882E-02
DAV: 6 -0.104605246889E+04 0.34422E-04 -0.79013E-04 870 0.542E-02 0.419E-02
DAV: 7 -0.104605244947E+04 0.19418E-04 -0.72112E-05 861 0.193E-02 0.233E-02
DAV: 8 -0.104605244350E+04 0.59657E-05 -0.39172E-05 834 0.149E-02
60 F= -.10460524E+04 E0= -.10460612E+04 d E =-.596547E-01
trial-energy change: -0.059655 1 .order -0.059749 -0.082884 -0.036615
step: 0.7083(harm= 0.7083) dis= 0.03337 next Energy= -1046.067026 (dE=-0.742E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104604219781E+04 0.10252E-01 -0.15317E+01 732 0.713E+00 0.899E-01
DAV: 2 -0.104607010266E+04 -0.27905E-01 -0.33173E-01 843 0.950E-01 0.494E-01
DAV: 3 -0.104606750798E+04 0.25947E-02 -0.67120E-03 897 0.174E-01 0.304E-01
DAV: 4 -0.104606664138E+04 0.86660E-03 -0.68931E-03 897 0.188E-01 0.804E-02
DAV: 5 -0.104606671173E+04 -0.70355E-04 -0.17326E-03 870 0.789E-02 0.707E-02
DAV: 6 -0.104606668728E+04 0.24448E-04 -0.50839E-04 870 0.437E-02 0.334E-02
DAV: 7 -0.104606667431E+04 0.12978E-04 -0.45303E-05 762 0.156E-02 0.188E-02
DAV: 8 -0.104606666930E+04 0.50038E-05 -0.26187E-05 735 0.126E-02
61 F= -.10460667E+04 E0= -.10460753E+04 d E =-.738805E-01
curvature: -3.59 expect dE=-0.702E+00 dE for cont linesearch -0.686E-07
trial: gam= 0.92126 g(F)= 0.195E+00 g(S)= 0.000E+00 ort =-0.202E-03 (trialstep = 0.458E+00)
search vector abs. value= 0.200E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104607733484E+04 -0.10661E-01 -0.30185E+01 732 0.100E+01 0.129E+00
DAV: 2 -0.104613287869E+04 -0.55544E-01 -0.66041E-01 852 0.134E+00 0.691E-01
DAV: 3 -0.104612851215E+04 0.43665E-02 -0.14357E-02 897 0.235E-01 0.428E-01
DAV: 4 -0.104612689645E+04 0.16157E-02 -0.12122E-02 852 0.238E-01 0.114E-01
DAV: 5 -0.104612698905E+04 -0.92597E-04 -0.28572E-03 879 0.106E-01 0.936E-02
DAV: 6 -0.104612695042E+04 0.38636E-04 -0.10586E-03 861 0.640E-02 0.455E-02
DAV: 7 -0.104612692646E+04 0.23957E-04 -0.10664E-04 870 0.221E-02 0.250E-02
DAV: 8 -0.104612692078E+04 0.56742E-05 -0.49204E-05 870 0.150E-02
62 F= -.10461269E+04 E0= -.10461356E+04 d E =-.602515E-01
trial-energy change: -0.060251 1 .order -0.060581 -0.089364 -0.031797
step: 0.7254(harm= 0.7109) dis= 0.03202 next Energy= -1046.136141 (dE=-0.695E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104611856905E+04 0.83574E-02 -0.10298E+01 732 0.585E+00 0.754E-01
DAV: 2 -0.104613740972E+04 -0.18841E-01 -0.22425E-01 852 0.783E-01 0.402E-01
DAV: 3 -0.104613592187E+04 0.14879E-02 -0.48906E-03 897 0.137E-01 0.249E-01
DAV: 4 -0.104613537460E+04 0.54727E-03 -0.41062E-03 879 0.139E-01 0.665E-02
DAV: 5 -0.104613540509E+04 -0.30494E-04 -0.98206E-04 879 0.624E-02 0.550E-02
DAV: 6 -0.104613538993E+04 0.15160E-04 -0.37026E-04 861 0.381E-02 0.268E-02
DAV: 7 -0.104613538101E+04 0.89198E-05 -0.35128E-05 717 0.130E-02
63 F= -.10461354E+04 E0= -.10461440E+04 d E =-.687117E-01
curvature: -3.63 expect dE=-0.724E+00 dE for cont linesearch -0.457E-04
trial: gam= 1.04108 g(F)= 0.199E+00 g(S)= 0.000E+00 ort =-0.501E-02 (trialstep = 0.434E+00)
search vector abs. value= 0.236E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104614217333E+04 -0.67834E-02 -0.30842E+01 732 0.102E+01 0.124E+00
DAV: 2 -0.104619900700E+04 -0.56834E-01 -0.66328E-01 834 0.134E+00 0.710E-01
DAV: 3 -0.104619457575E+04 0.44313E-02 -0.13811E-02 906 0.234E-01 0.440E-01
DAV: 4 -0.104619307686E+04 0.14989E-02 -0.13506E-02 852 0.250E-01 0.123E-01
DAV: 5 -0.104619309889E+04 -0.22028E-04 -0.29558E-03 888 0.109E-01 0.952E-02
DAV: 6 -0.104619306143E+04 0.37457E-04 -0.12629E-03 852 0.697E-02 0.438E-02
DAV: 7 -0.104619303761E+04 0.23822E-04 -0.12789E-04 906 0.247E-02 0.256E-02
DAV: 8 -0.104619302825E+04 0.93638E-05 -0.66310E-05 879 0.173E-02
64 F= -.10461930E+04 E0= -.10462021E+04 d E =-.576472E-01
trial-energy change: -0.057647 1 .order -0.057889 -0.084316 -0.031461
step: 0.7044(harm= 0.6924) dis= 0.03509 next Energy= -1046.202769 (dE=-0.674E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104618222210E+04 0.10816E-01 -0.11967E+01 732 0.632E+00 0.771E-01
DAV: 2 -0.104620385302E+04 -0.21631E-01 -0.25798E-01 834 0.839E-01 0.450E-01
DAV: 3 -0.104620111258E+04 0.27404E-02 -0.62761E-03 915 0.154E-01 0.360E-01
DAV: 4 -0.104619281037E+04 0.83022E-02 -0.21517E-03 915 0.120E-01 0.569E-01
DAV: 5 -0.104620032777E+04 -0.75174E-02 -0.19259E-02 924 0.136E-01 0.191E-01
DAV: 6 -0.104620175063E+04 -0.14229E-02 -0.37687E-03 879 0.860E-02 0.144E-01
DAV: 7 -0.104620196997E+04 -0.21934E-03 -0.52227E-04 888 0.436E-02 0.114E-01
DAV: 8 -0.104620206846E+04 -0.98491E-04 -0.12337E-04 915 0.215E-02 0.945E-02
DAV: 9 -0.104620228874E+04 -0.22028E-03 -0.35093E-04 888 0.430E-02 0.671E-02
DAV: 10 -0.104620248060E+04 -0.19186E-03 -0.28266E-04 861 0.335E-02 0.760E-02
DAV: 11 -0.104620249148E+04 -0.10882E-04 -0.58815E-05 807 0.122E-02 0.773E-02
DAV: 12 -0.104620247944E+04 0.12040E-04 -0.10221E-06 438 0.278E-03 0.763E-02
DAV: 13 -0.104620230957E+04 0.16987E-03 -0.15520E-04 870 0.299E-02 0.626E-02
DAV: 14 -0.104620223978E+04 0.69798E-04 -0.74436E-05 888 0.149E-02 0.587E-02
DAV: 15 -0.104620208668E+04 0.15310E-03 -0.10542E-04 663 0.250E-02 0.580E-02
DAV: 16 -0.104620144607E+04 0.64061E-03 -0.12682E-03 996 0.853E-02 0.140E-01
DAV: 17 -0.104620147481E+04 -0.28741E-04 -0.44192E-04 816 0.283E-02 0.147E-01
DAV: 18 -0.104620149161E+04 -0.16804E-04 -0.63569E-06 618 0.482E-03 0.142E-01
DAV: 19 -0.104620169945E+04 -0.20784E-03 -0.59701E-05 645 0.213E-02 0.119E-01
DAV: 20 -0.104620188792E+04 -0.18846E-03 -0.18017E-04 888 0.317E-02 0.106E-01
DAV: 21 -0.104620196267E+04 -0.74753E-04 -0.73101E-05 888 0.150E-02 0.104E-01
DAV: 22 -0.104620197073E+04 -0.80624E-05 -0.26793E-06 438 0.291E-03
65 F= -.10462020E+04 E0= -.10462116E+04 d E =-.665897E-01
curvature: -4.19 expect dE=-0.839E+00 dE for cont linesearch -0.656E-04
trial: gam= 0.99127 g(F)= 0.200E+00 g(S)= 0.000E+00 ort =-0.607E-02 (trialstep = 0.459E+00)
search vector abs. value= 0.250E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104619173920E+04 0.10223E-01 -0.41081E+01 732 0.117E+01 0.147E+00
DAV: 2 -0.104626825155E+04 -0.76512E-01 -0.91391E-01 834 0.158E+00 0.793E-01
DAV: 3 -0.104626205618E+04 0.61954E-02 -0.18436E-02 897 0.275E-01 0.497E-01
DAV: 4 -0.104625928673E+04 0.27695E-02 -0.18445E-02 888 0.323E-01 0.148E-01
DAV: 5 -0.104625905149E+04 0.23525E-03 -0.57866E-03 870 0.141E-01 0.188E-01
DAV: 6 -0.104625924919E+04 -0.19770E-03 -0.38005E-04 825 0.322E-02 0.166E-01
DAV: 7 -0.104625952520E+04 -0.27601E-03 -0.53444E-04 951 0.337E-02 0.131E-01
DAV: 8 -0.104625957422E+04 -0.49019E-04 -0.85691E-04 897 0.626E-02 0.732E-02
DAV: 9 -0.104625963922E+04 -0.64998E-04 -0.24383E-04 888 0.326E-02 0.485E-02
DAV: 10 -0.104625970786E+04 -0.68647E-04 -0.84187E-05 897 0.206E-02 0.467E-02
DAV: 11 -0.104625978643E+04 -0.78563E-04 -0.65048E-05 744 0.180E-02 0.524E-02
DAV: 12 -0.104625983880E+04 -0.52369E-04 -0.40427E-05 789 0.124E-02 0.587E-02
DAV: 13 -0.104625982077E+04 0.18029E-04 -0.92976E-06 501 0.496E-03 0.579E-02
DAV: 14 -0.104625972123E+04 0.99535E-04 -0.79782E-05 645 0.194E-02 0.520E-02
DAV: 15 -0.104625954890E+04 0.17233E-03 -0.26096E-04 906 0.360E-02 0.569E-02
DAV: 16 -0.104625968157E+04 -0.13267E-03 -0.16561E-04 906 0.285E-02 0.444E-02
DAV: 17 -0.104625974748E+04 -0.65904E-04 -0.59326E-05 735 0.166E-02 0.453E-02
DAV: 18 -0.104626012463E+04 -0.37715E-03 -0.60952E-04 969 0.704E-02 0.701E-02
DAV: 19 -0.104626074227E+04 -0.61765E-03 -0.85008E-04 897 0.626E-02 0.115E-01
DAV: 20 -0.104626030687E+04 0.43540E-03 -0.42391E-04 888 0.412E-02 0.926E-02
DAV: 21 -0.104625992477E+04 0.38211E-03 -0.45319E-04 924 0.501E-02 0.605E-02
DAV: 22 -0.104625977586E+04 0.14891E-03 -0.30100E-04 888 0.372E-02 0.445E-02
DAV: 23 -0.104625973327E+04 0.42590E-04 -0.10793E-04 843 0.194E-02 0.358E-02
DAV: 24 -0.104625962027E+04 0.11300E-03 -0.97614E-05 690 0.276E-02 0.364E-02
DAV: 25 -0.104625946893E+04 0.15134E-03 -0.19910E-04 870 0.320E-02 0.521E-02
DAV: 26 -0.104625924267E+04 0.22626E-03 -0.18072E-04 879 0.312E-02 0.884E-02
DAV: 27 -0.104625923819E+04 0.44825E-05 -0.65343E-05 798 0.127E-02
66 F= -.10462592E+04 E0= -.10462700E+04 d E =-.572675E-01
trial-energy change: -0.057267 1 .order -0.058140 -0.089202 -0.027079
step: 0.6886(harm= 0.6597) dis= 0.03527 next Energy= -1046.265885 (dE=-0.639E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104624802811E+04 0.11215E-01 -0.10228E+01 732 0.584E+00 0.723E-01
DAV: 2 -0.104626655268E+04 -0.18525E-01 -0.22644E-01 843 0.785E-01 0.413E-01
DAV: 3 -0.104626194585E+04 0.46068E-02 -0.70189E-03 906 0.151E-01 0.510E-01
DAV: 4 -0.104626274487E+04 -0.79902E-03 -0.10998E-03 798 0.545E-02 0.437E-01
DAV: 5 -0.104626364793E+04 -0.90306E-03 -0.41683E-03 870 0.106E-01 0.251E-01
DAV: 6 -0.104626467835E+04 -0.10304E-02 -0.23981E-03 897 0.813E-02 0.173E-01
DAV: 7 -0.104626486036E+04 -0.18200E-03 -0.63367E-04 879 0.513E-02 0.111E-01
DAV: 8 -0.104626493645E+04 -0.76097E-04 -0.95121E-05 897 0.186E-02 0.929E-02
DAV: 9 -0.104626499822E+04 -0.61763E-04 -0.42602E-05 717 0.140E-02 0.667E-02
DAV: 10 -0.104626506227E+04 -0.64057E-04 -0.86331E-05 816 0.208E-02 0.399E-02
DAV: 11 -0.104626508709E+04 -0.24820E-04 -0.43464E-05 825 0.127E-02 0.380E-02
DAV: 12 -0.104626509746E+04 -0.10367E-04 -0.44487E-06 465 0.447E-03 0.363E-02
DAV: 13 -0.104626511234E+04 -0.14876E-04 -0.45840E-06 573 0.483E-03 0.345E-02
DAV: 14 -0.104626511472E+04 -0.23792E-05 -0.18115E-06 411 0.210E-03
67 F= -.10462651E+04 E0= -.10462744E+04 d E =-.631440E-01
curvature: -4.16 expect dE=-0.829E+00 dE for cont linesearch -0.146E-03
trial: gam= 0.99900 g(F)= 0.199E+00 g(S)= 0.000E+00 ort =-0.937E-02 (trialstep = 0.472E+00)
search vector abs. value= 0.268E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104625375624E+04 0.11356E-01 -0.43536E+01 732 0.120E+01 0.145E+00
DAV: 2 -0.104633464610E+04 -0.80890E-01 -0.95909E-01 852 0.160E+00 0.827E-01
DAV: 3 -0.104632656431E+04 0.80818E-02 -0.20836E-02 897 0.279E-01 0.634E-01
DAV: 4 -0.104632361520E+04 0.29491E-02 -0.14535E-01 924 0.234E-01 0.155E+00
DAV: 5 -0.104631126365E+04 0.12352E-01 -0.13043E-02 780 0.212E-01 0.789E-01
DAV: 6 -0.104631056334E+04 0.70031E-03 -0.20267E-02 915 0.119E-01 0.200E-01
DAV: 7 -0.104631253156E+04 -0.19682E-02 -0.26594E-03 771 0.861E-02 0.368E-01
DAV: 8 -0.104631243635E+04 0.95210E-04 -0.28070E-03 969 0.453E-02 0.326E-01
DAV: 9 -0.104631240590E+04 0.30453E-04 -0.29333E-04 762 0.420E-02 0.243E-01
DAV: 10 -0.104631208358E+04 0.32232E-03 -0.21534E-04 879 0.300E-02 0.571E-02
DAV: 11 -0.104631219116E+04 -0.10757E-03 -0.58744E-05 744 0.157E-02 0.691E-02
DAV: 12 -0.104631217808E+04 0.13077E-04 -0.19971E-05 663 0.969E-03 0.395E-02
DAV: 13 -0.104631217038E+04 0.76939E-05 -0.18855E-05 582 0.819E-03
68 F= -.10463122E+04 E0= -.10463291E+04 d E =-.470557E-01
trial-energy change: -0.047056 1 .order -0.061667 -0.089563 -0.033772
step: 0.7580(harm= 0.7580) dis= 0.04275 next Energy= -1046.337004 (dE=-0.719E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104629619504E+04 0.15983E-01 -0.15954E+01 732 0.728E+00 0.881E-01
DAV: 2 -0.104632972152E+04 -0.33526E-01 -0.34857E-01 843 0.971E-01 0.955E-01
DAV: 3 -0.104634003443E+04 -0.10313E-01 -0.29339E-01 924 0.206E-01 0.150E+00
DAV: 4 -0.104632125354E+04 0.18781E-01 -0.67483E-02 807 0.149E-01 0.337E-01
DAV: 5 -0.104632357090E+04 -0.23174E-02 -0.72576E-03 861 0.144E-01 0.480E-01
DAV: 6 -0.104632285957E+04 0.71133E-03 -0.23729E-03 834 0.777E-02 0.140E-01
DAV: 7 -0.104632291065E+04 -0.51084E-04 -0.41741E-04 771 0.429E-02 0.598E-02
DAV: 8 -0.104632290216E+04 0.84930E-05 -0.14527E-04 915 0.225E-02 0.247E-02
DAV: 9 -0.104632289869E+04 0.34661E-05 -0.14963E-05 564 0.950E-03
69 F= -.10463229E+04 E0= -.10463398E+04 d E =-.577840E-01
curvature: -5.35 expect dE=-0.998E+00 dE for cont linesearch -0.169E-04
trial: gam= 0.86304 g(F)= 0.186E+00 g(S)= 0.000E+00 ort = 0.291E-02 (trialstep = 0.529E+00)
search vector abs. value= 0.219E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104631365824E+04 0.92439E-02 -0.42893E+01 732 0.119E+01 0.158E+00
DAV: 2 -0.104642088951E+04 -0.10723E+00 -0.12145E+00 861 0.161E+00 0.153E+00
DAV: 3 -0.104640196574E+04 0.18924E-01 -0.36607E-01 933 0.341E-01 0.103E+00
DAV: 4 -0.104638715853E+04 0.14807E-01 -0.95608E-03 807 0.226E-01 0.485E-01
DAV: 5 -0.104638977890E+04 -0.26204E-02 -0.51835E-02 879 0.204E-01 0.942E-01
DAV: 6 -0.104639250394E+04 -0.27250E-02 -0.15025E-01 888 0.155E-01 0.854E-01
DAV: 7 -0.104638579181E+04 0.67121E-02 -0.13318E-02 780 0.990E-02 0.220E-01
DAV: 8 -0.104638627060E+04 -0.47879E-03 -0.76576E-04 834 0.518E-02 0.163E-01
DAV: 9 -0.104638622603E+04 0.44574E-04 -0.11397E-04 978 0.230E-02 0.355E-02
DAV: 10 -0.104638626949E+04 -0.43467E-04 -0.62228E-05 798 0.188E-02 0.131E-02
DAV: 11 -0.104638626918E+04 0.31343E-06 -0.10686E-05 627 0.110E-02
70 F= -.10463863E+04 E0= -.10464032E+04 d E =-.633705E-01
trial-energy change: -0.063370 1 .order -0.063357 -0.100000 -0.026715
step: 0.7223(harm= 0.7223) dis= 0.03903 next Energy= -1046.391126 (dE=-0.682E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104638154171E+04 0.47278E-02 -0.57036E+00 732 0.435E+00 0.567E-01
DAV: 2 -0.104639574107E+04 -0.14199E-01 -0.16163E-01 861 0.585E-01 0.965E-01
DAV: 3 -0.104639476827E+04 0.97280E-03 -0.11230E-01 879 0.126E-01 0.845E-01
DAV: 4 -0.104639074213E+04 0.40261E-02 -0.40170E-03 780 0.106E-01 0.228E-01
DAV: 5 -0.104639111843E+04 -0.37630E-03 -0.30442E-03 834 0.981E-02 0.246E-01
DAV: 6 -0.104639097563E+04 0.14280E-03 -0.79003E-04 789 0.469E-02 0.436E-02
DAV: 7 -0.104639100438E+04 -0.28749E-04 -0.15581E-04 843 0.266E-02 0.285E-02
DAV: 8 -0.104639099961E+04 0.47730E-05 -0.19446E-05 645 0.980E-03
71 F= -.10463910E+04 E0= -.10464080E+04 d E =-.681009E-01
curvature: -4.18 expect dE=-0.841E+00 dE for cont linesearch -0.333E-05
trial: gam= 1.12814 g(F)= 0.201E+00 g(S)= 0.000E+00 ort =-0.132E-02 (trialstep = 0.417E+00)
search vector abs. value= 0.298E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104638832885E+04 0.26755E-02 -0.37012E+01 732 0.110E+01 0.138E+00
DAV: 2 -0.104647083771E+04 -0.82509E-01 -0.84730E-01 825 0.151E+00 0.916E-01
DAV: 3 -0.104645420296E+04 0.16635E-01 -0.18185E-02 906 0.276E-01 0.760E-01
DAV: 4 -0.104647776532E+04 -0.23562E-01 -0.38478E-01 924 0.226E-01 0.143E+00
DAV: 5 -0.104646199406E+04 0.15771E-01 -0.10280E-02 780 0.179E-01 0.149E+00
DAV: 6 -0.104644898936E+04 0.13005E-01 -0.24399E-01 924 0.186E-01 0.746E-01
DAV: 7 -0.104644983648E+04 -0.84712E-03 -0.47743E-03 762 0.127E-01 0.188E-01
DAV: 8 -0.104644991458E+04 -0.78107E-04 -0.83523E-04 861 0.559E-02 0.133E-01
DAV: 9 -0.104644989973E+04 0.14851E-04 -0.87125E-05 879 0.197E-02 0.113E-01
DAV: 10 -0.104644984923E+04 0.50501E-04 -0.96536E-05 861 0.202E-02 0.341E-02
DAV: 11 -0.104644989129E+04 -0.42062E-04 -0.34540E-05 672 0.127E-02 0.723E-02
DAV: 12 -0.104644986780E+04 0.23492E-04 -0.96042E-06 528 0.779E-03 0.488E-02
DAV: 13 -0.104644986284E+04 0.49593E-05 -0.17610E-05 627 0.675E-03
72 F= -.10464499E+04 E0= -.10464670E+04 d E =-.588632E-01
trial-energy change: -0.058863 1 .order -0.058571 -0.083177 -0.033966
step: 0.6881(harm= 0.7041) dis= 0.05185 next Energy= -1046.461014 (dE=-0.700E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104643544546E+04 0.14422E-01 -0.15723E+01 732 0.718E+00 0.888E-01
DAV: 2 -0.104647219442E+04 -0.36749E-01 -0.35161E-01 834 0.973E-01 0.985E-01
DAV: 3 -0.104647062691E+04 0.15675E-02 -0.21026E-01 897 0.206E-01 0.138E+00
DAV: 4 -0.104646151269E+04 0.91142E-02 -0.14209E-01 825 0.155E-01 0.625E-01
DAV: 5 -0.104646307947E+04 -0.15668E-02 -0.52715E-02 771 0.169E-01 0.704E-01
DAV: 6 -0.104646062202E+04 0.24575E-02 -0.25568E-02 771 0.976E-02 0.140E-01
DAV: 7 -0.104646132669E+04 -0.70467E-03 -0.76701E-04 789 0.581E-02 0.474E-02
DAV: 8 -0.104646134437E+04 -0.17686E-04 -0.92690E-05 924 0.176E-02 0.896E-02
DAV: 9 -0.104646130229E+04 0.42086E-04 -0.62231E-05 753 0.167E-02 0.205E-02
DAV: 10 -0.104646130512E+04 -0.28348E-05 -0.86113E-06 618 0.876E-03
73 F= -.10464613E+04 E0= -.10464784E+04 d E =-.703055E-01
curvature: -5.24 expect dE=-0.117E+01 dE for cont linesearch -0.994E-05
trial: gam= 1.04520 g(F)= 0.224E+00 g(S)= 0.000E+00 ort = 0.238E-02 (trialstep = 0.403E+00)
search vector abs. value= 0.349E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104646579556E+04 -0.44933E-02 -0.39554E+01 732 0.113E+01 0.145E+00
DAV: 2 -0.104655461497E+04 -0.88819E-01 -0.96958E-01 852 0.154E+00 0.931E-01
DAV: 3 -0.104654341152E+04 0.11203E-01 -0.25651E-02 879 0.278E-01 0.860E-01
DAV: 4 -0.104654059989E+04 0.28116E-02 -0.18203E-01 924 0.205E-01 0.146E+00
DAV: 5 -0.104653455170E+04 0.60482E-02 -0.11913E-02 789 0.226E-01 0.126E+00
DAV: 6 -0.104652886739E+04 0.56843E-02 -0.12697E-01 924 0.149E-01 0.491E-01
DAV: 7 -0.104653233274E+04 -0.34653E-02 -0.25676E-03 753 0.105E-01 0.413E-01
DAV: 8 -0.104653248788E+04 -0.15514E-03 -0.35478E-04 897 0.380E-02 0.535E-01
DAV: 9 -0.104653014550E+04 0.23424E-02 -0.94228E-04 879 0.619E-02 0.801E-02
DAV: 10 -0.104653092465E+04 -0.77914E-03 -0.30408E-04 798 0.388E-02 0.710E-02
DAV: 11 -0.104653101108E+04 -0.86432E-04 -0.10601E-04 798 0.213E-02 0.346E-02
DAV: 12 -0.104653100972E+04 0.13569E-05 -0.19603E-05 690 0.753E-03
74 F= -.10465310E+04 E0= -.10465482E+04 d E =-.697046E-01
trial-energy change: -0.069705 1 .order -0.069681 -0.091121 -0.048241
step: 0.8559(harm= 0.8559) dis= 0.07166 next Energy= -1046.558122 (dE=-0.968E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104647394590E+04 0.57065E-01 -0.50049E+01 732 0.127E+01 0.163E+00
DAV: 2 -0.104658378996E+04 -0.10984E+00 -0.12521E+00 861 0.173E+00 0.103E+00
DAV: 3 -0.104657018528E+04 0.13605E-01 -0.31995E-02 888 0.309E-01 0.931E-01
DAV: 4 -0.104657246504E+04 -0.22798E-02 -0.27224E-01 915 0.236E-01 0.162E+00
DAV: 5 -0.104656470983E+04 0.77552E-02 -0.14812E-02 789 0.252E-01 0.148E+00
DAV: 6 -0.104655297221E+04 0.11738E-01 -0.14384E-01 924 0.170E-01 0.445E-01
DAV: 7 -0.104655813250E+04 -0.51603E-02 -0.32692E-03 762 0.115E-01 0.393E-01
DAV: 8 -0.104655823812E+04 -0.10562E-03 -0.38436E-04 870 0.409E-02 0.504E-01
DAV: 9 -0.104655618587E+04 0.20522E-02 -0.81883E-04 879 0.575E-02 0.849E-02
DAV: 10 -0.104655684847E+04 -0.66260E-03 -0.28551E-04 771 0.358E-02 0.578E-02
DAV: 11 -0.104655691539E+04 -0.66925E-04 -0.13828E-04 843 0.252E-02 0.401E-02
DAV: 12 -0.104655690940E+04 0.59958E-05 -0.46246E-05 816 0.119E-02
75 F= -.10465569E+04 E0= -.10465741E+04 d E =-.956043E-01
curvature: -6.59 expect dE=-0.171E+01 dE for cont linesearch -0.658E-04
trial: gam= 1.14234 g(F)= 0.259E+00 g(S)= 0.000E+00 ort =-0.590E-02 (trialstep = 0.359E+00)
search vector abs. value= 0.479E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104654599418E+04 0.10921E-01 -0.43890E+01 732 0.120E+01 0.154E+00
DAV: 2 -0.104664120205E+04 -0.95208E-01 -0.10917E+00 852 0.160E+00 0.161E+00
DAV: 3 -0.104664101773E+04 0.18432E-03 -0.66145E-01 915 0.343E-01 0.916E-01
DAV: 4 -0.104663344647E+04 0.75713E-02 -0.13476E-02 789 0.213E-01 0.801E-01
DAV: 5 -0.104663086746E+04 0.25790E-02 -0.20076E-01 897 0.287E-01 0.144E+00
DAV: 6 -0.104662371052E+04 0.71569E-02 -0.29415E-01 825 0.207E-01 0.719E-01
DAV: 7 -0.104662483255E+04 -0.11220E-02 -0.26629E-03 762 0.103E-01 0.701E-01
DAV: 8 -0.104662198752E+04 0.28450E-02 -0.46678E-04 834 0.452E-02 0.567E-01
DAV: 9 -0.104662235529E+04 -0.36777E-03 -0.14710E-04 762 0.240E-02 0.553E-01
DAV: 10 -0.104662242457E+04 -0.69275E-04 -0.72660E-06 645 0.498E-03 0.557E-01
DAV: 11 -0.104662137112E+04 0.10534E-02 -0.18930E-04 870 0.325E-02 0.495E-01
DAV: 12 -0.104661950599E+04 0.18651E-02 -0.14251E-03 870 0.776E-02 0.212E-01
DAV: 13 -0.104662076718E+04 -0.12612E-02 -0.18040E-03 780 0.445E-02 0.278E-01
DAV: 14 -0.104662113316E+04 -0.36598E-03 -0.12633E-04 753 0.239E-02 0.254E-01
DAV: 15 -0.104662105654E+04 0.76617E-04 -0.34888E-05 726 0.133E-02 0.241E-01
DAV: 16 -0.104662068585E+04 0.37069E-03 -0.96366E-04 897 0.388E-02 0.885E-02
DAV: 17 -0.104662080009E+04 -0.11425E-03 -0.13984E-04 744 0.224E-02 0.159E-02
DAV: 18 -0.104662080046E+04 -0.36478E-06 -0.11575E-05 609 0.692E-03
76 F= -.10466208E+04 E0= -.10466380E+04 d E =-.638911E-01
trial-energy change: -0.063891 1 .order -0.063882 -0.090457 -0.037306
step: 0.6105(harm= 0.6105) dis= 0.05843 next Energy= -1046.633883 (dE=-0.770E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104659627391E+04 0.24526E-01 -0.21639E+01 732 0.839E+00 0.109E+00
DAV: 2 -0.104664468249E+04 -0.48409E-01 -0.55369E-01 870 0.112E+00 0.135E+00
DAV: 3 -0.104664651968E+04 -0.18372E-02 -0.39394E-01 888 0.241E-01 0.957E-01
DAV: 4 -0.104663686529E+04 0.96544E-02 -0.54633E-03 780 0.161E-01 0.853E-01
DAV: 5 -0.104664238243E+04 -0.55171E-02 -0.25112E-01 906 0.201E-01 0.137E+00
DAV: 6 -0.104663083328E+04 0.11549E-01 -0.17474E-02 789 0.155E-01 0.263E-01
DAV: 7 -0.104663305313E+04 -0.22198E-02 -0.29024E-03 789 0.697E-02 0.352E-01
DAV: 8 -0.104663288485E+04 0.16827E-03 -0.65541E-04 762 0.575E-02 0.105E-01
DAV: 9 -0.104663295850E+04 -0.73649E-04 -0.11471E-04 834 0.204E-02 0.110E-01
DAV: 10 -0.104663288984E+04 0.68663E-04 -0.53514E-05 699 0.141E-02 0.405E-02
DAV: 11 -0.104663290020E+04 -0.10358E-04 -0.39057E-05 726 0.141E-02 0.224E-02
DAV: 12 -0.104663289752E+04 0.26786E-05 -0.88641E-06 492 0.631E-03
77 F= -.10466329E+04 E0= -.10466502E+04 d E =-.759881E-01
curvature: -5.80 expect dE=-0.103E+01 dE for cont linesearch -0.716E-04
trial: gam= 0.55040 g(F)= 0.177E+00 g(S)= 0.000E+00 ort =-0.769E-02 (trialstep = 0.409E+00)
search vector abs. value= 0.162E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104664596064E+04 -0.13060E-01 -0.20548E+01 732 0.818E+00 0.107E+00
DAV: 2 -0.104669267016E+04 -0.46710E-01 -0.53495E-01 861 0.110E+00 0.138E+00
DAV: 3 -0.104669290953E+04 -0.23937E-03 -0.38073E-01 897 0.234E-01 0.986E-01
DAV: 4 -0.104668301898E+04 0.98906E-02 -0.62869E-03 798 0.165E-01 0.793E-01
DAV: 5 -0.104668815492E+04 -0.51359E-02 -0.20907E-01 888 0.187E-01 0.133E+00
DAV: 6 -0.104667805982E+04 0.10095E-01 -0.46627E-02 780 0.144E-01 0.143E-01
DAV: 7 -0.104668057852E+04 -0.25187E-02 -0.18526E-03 780 0.656E-02 0.336E-01
DAV: 8 -0.104668012730E+04 0.45122E-03 -0.47914E-04 762 0.463E-02 0.997E-02
DAV: 9 -0.104668024104E+04 -0.11374E-03 -0.78747E-05 816 0.178E-02 0.120E-01
DAV: 10 -0.104668016456E+04 0.76475E-04 -0.37833E-05 708 0.115E-02 0.317E-02
DAV: 11 -0.104668018723E+04 -0.22666E-04 -0.23231E-05 582 0.103E-02 0.165E-02
DAV: 12 -0.104668018879E+04 -0.15624E-05 -0.36814E-06 465 0.466E-03
78 F= -.10466802E+04 E0= -.10466974E+04 d E =-.472913E-01
trial-energy change: -0.047291 1 .order -0.047245 -0.070680 -0.023811
step: 0.6169(harm= 0.6169) dis= 0.03479 next Energy= -1046.686191 (dE=-0.533E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104667737939E+04 0.28078E-02 -0.53057E+00 732 0.415E+00 0.542E-01
DAV: 2 -0.104668943740E+04 -0.12058E-01 -0.14210E-01 861 0.556E-01 0.782E-01
DAV: 3 -0.104669039216E+04 -0.95476E-03 -0.98257E-02 897 0.118E-01 0.873E-01
DAV: 4 -0.104668554701E+04 0.48451E-02 -0.29893E-03 771 0.100E-01 0.236E-01
DAV: 5 -0.104668635220E+04 -0.80518E-03 -0.60948E-03 816 0.917E-02 0.327E-01
DAV: 6 -0.104668604418E+04 0.30802E-03 -0.33146E-03 771 0.500E-02 0.613E-02
DAV: 7 -0.104668616205E+04 -0.11787E-03 -0.14434E-04 771 0.272E-02 0.219E-02
DAV: 8 -0.104668616037E+04 0.16884E-05 -0.17927E-05 690 0.842E-03
79 F= -.10466862E+04 E0= -.10467034E+04 d E =-.532628E-01
curvature: -2.89 expect dE=-0.409E+00 dE for cont linesearch -0.179E-05
trial: gam= 0.73748 g(F)= 0.141E+00 g(S)= 0.000E+00 ort =-0.100E-02 (trialstep = 0.451E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104670350869E+04 -0.17347E-01 -0.15761E+01 732 0.722E+00 0.966E-01
DAV: 2 -0.104674629718E+04 -0.42788E-01 -0.39666E-01 852 0.981E-01 0.877E-01
DAV: 3 -0.104672926790E+04 0.17029E-01 0.15169E-03 870 0.202E-01 0.416E-01
DAV: 4 -0.104672891224E+04 0.35566E-03 -0.49112E-03 798 0.138E-01 0.367E-01
DAV: 5 -0.104673787303E+04 -0.89608E-02 -0.11892E-01 942 0.130E-01 0.132E+00
DAV: 6 -0.104672608064E+04 0.11792E-01 -0.64870E-03 780 0.109E-01 0.309E-01
DAV: 7 -0.104672799156E+04 -0.19109E-02 -0.61315E-03 807 0.615E-02 0.288E-01
DAV: 8 -0.104672821737E+04 -0.22581E-03 -0.41779E-04 771 0.386E-02 0.401E-02
DAV: 9 -0.104672827439E+04 -0.57019E-04 -0.38409E-05 690 0.127E-02 0.827E-02
DAV: 10 -0.104672823330E+04 0.41093E-04 -0.22233E-05 600 0.927E-03 0.224E-02
DAV: 11 -0.104672824304E+04 -0.97438E-05 -0.80424E-06 528 0.639E-03
80 F= -.10467282E+04 E0= -.10467455E+04 d E =-.420827E-01
trial-energy change: -0.042083 1 .order -0.042134 -0.063328 -0.020940
step: 0.6733(harm= 0.6733) dis= 0.02375 next Energy= -1046.733467 (dE=-0.473E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104672743565E+04 0.79765E-03 -0.38452E+00 732 0.356E+00 0.476E-01
DAV: 2 -0.104674049945E+04 -0.13064E-01 -0.88036E-02 861 0.485E-01 0.975E-01
DAV: 3 -0.104673378089E+04 0.67186E-02 -0.57682E-02 816 0.120E-01 0.571E-01
DAV: 4 -0.104673350868E+04 0.27220E-03 -0.21067E-02 762 0.921E-02 0.262E-01
DAV: 5 -0.104673375727E+04 -0.24858E-03 -0.82081E-03 834 0.768E-02 0.325E-01
DAV: 6 -0.104673322395E+04 0.53332E-03 -0.40853E-03 762 0.445E-02 0.421E-02
DAV: 7 -0.104673340413E+04 -0.18018E-03 -0.13915E-04 762 0.260E-02 0.180E-02
DAV: 8 -0.104673340557E+04 -0.14439E-05 -0.10936E-05 645 0.853E-03
81 F= -.10467334E+04 E0= -.10467506E+04 d E =-.472452E-01
curvature: -2.45 expect dE=-0.324E+00 dE for cont linesearch -0.445E-06
trial: gam= 0.93458 g(F)= 0.133E+00 g(S)= 0.000E+00 ort =-0.431E-03 (trialstep = 0.494E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104674954575E+04 -0.16142E-01 -0.19701E+01 732 0.809E+00 0.989E-01
DAV: 2 -0.104679656348E+04 -0.47018E-01 -0.51541E-01 870 0.107E+00 0.144E+00
DAV: 3 -0.104679019895E+04 0.63645E-02 -0.33043E-01 861 0.219E-01 0.110E+00
DAV: 4 -0.104678086214E+04 0.93368E-02 -0.11695E-02 807 0.163E-01 0.355E-01
DAV: 5 -0.104678149858E+04 -0.63644E-03 -0.17574E-02 843 0.141E-01 0.454E-01
DAV: 6 -0.104678140066E+04 0.97924E-04 -0.21916E-02 807 0.841E-02 0.390E-01
DAV: 7 -0.104678086224E+04 0.53842E-03 -0.76958E-04 762 0.521E-02 0.993E-02
DAV: 8 -0.104678100411E+04 -0.14188E-03 -0.13734E-04 762 0.235E-02 0.348E-02
DAV: 9 -0.104678099536E+04 0.87497E-05 -0.16349E-05 663 0.980E-03
82 F= -.10467810E+04 E0= -.10467982E+04 d E =-.475898E-01
trial-energy change: -0.047590 1 .order -0.047390 -0.065281 -0.029499
step: 0.8784(harm= 0.9012) dis= 0.03433 next Energy= -1046.792567 (dE=-0.592E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104677407102E+04 0.69331E-02 -0.11936E+01 732 0.630E+00 0.769E-01
DAV: 2 -0.104680334618E+04 -0.29275E-01 -0.31946E-01 870 0.833E-01 0.128E+00
DAV: 3 -0.104679861018E+04 0.47360E-02 -0.22397E-01 843 0.175E-01 0.102E+00
DAV: 4 -0.104679275836E+04 0.58518E-02 -0.52200E-03 789 0.136E-01 0.258E-01
DAV: 5 -0.104679306534E+04 -0.30698E-03 -0.40948E-03 816 0.117E-01 0.184E-01
DAV: 6 -0.104679311072E+04 -0.45381E-04 -0.10860E-03 870 0.558E-02 0.102E-01
DAV: 7 -0.104679311031E+04 0.40616E-06 -0.19486E-04 807 0.281E-02 0.803E-02
DAV: 8 -0.104679308691E+04 0.23402E-04 -0.46814E-05 627 0.139E-02 0.271E-02
DAV: 9 -0.104679309099E+04 -0.40777E-05 -0.16287E-05 591 0.938E-03
83 F= -.10467931E+04 E0= -.10468103E+04 d E =-.596854E-01
curvature: -3.48 expect dE=-0.587E+00 dE for cont linesearch -0.290E-04
trial: gam= 1.25462 g(F)= 0.169E+00 g(S)= 0.000E+00 ort = 0.292E-02 (trialstep = 0.327E+00)
search vector abs. value= 0.179E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104681223286E+04 -0.19146E-01 -0.14915E+01 732 0.705E+00 0.853E-01
DAV: 2 -0.104684692527E+04 -0.34692E-01 -0.32722E-01 870 0.936E-01 0.109E+00
DAV: 3 -0.104684759772E+04 -0.67245E-03 -0.25573E-01 879 0.189E-01 0.134E+00
DAV: 4 -0.104683611776E+04 0.11480E-01 -0.63807E-02 807 0.149E-01 0.324E-01
DAV: 5 -0.104683728130E+04 -0.11635E-02 -0.45994E-03 762 0.133E-01 0.166E-01
DAV: 6 -0.104683729996E+04 -0.18664E-04 -0.11733E-03 915 0.601E-02 0.107E-01
DAV: 7 -0.104683735886E+04 -0.58900E-04 -0.29060E-04 807 0.292E-02 0.108E-01
DAV: 8 -0.104683730116E+04 0.57699E-04 -0.79935E-05 663 0.153E-02 0.422E-02
DAV: 9 -0.104683730966E+04 -0.84943E-05 -0.22076E-05 546 0.105E-02
84 F= -.10468373E+04 E0= -.10468545E+04 d E =-.442187E-01
trial-energy change: -0.044219 1 .order -0.044283 -0.056320 -0.032246
step: 0.7649(harm= 0.7649) dis= 0.04110 next Energy= -1046.858969 (dE=-0.659E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104681364914E+04 0.23652E-01 -0.26760E+01 732 0.945E+00 0.114E+00
DAV: 2 -0.104687467953E+04 -0.61030E-01 -0.59852E-01 870 0.126E+00 0.118E+00
DAV: 3 -0.104687487964E+04 -0.20011E-03 -0.34056E-01 906 0.246E-01 0.145E+00
DAV: 4 -0.104685828762E+04 0.16592E-01 -0.11326E-01 834 0.182E-01 0.511E-01
DAV: 5 -0.104686019285E+04 -0.19052E-02 -0.40419E-02 771 0.175E-01 0.602E-01
DAV: 6 -0.104685956815E+04 0.62470E-03 -0.47471E-02 825 0.104E-01 0.537E-01
DAV: 7 -0.104685870049E+04 0.86765E-03 -0.15180E-03 780 0.619E-02 0.141E-01
DAV: 8 -0.104685887731E+04 -0.17682E-03 -0.23629E-04 762 0.303E-02 0.339E-02
DAV: 9 -0.104685887545E+04 0.18647E-05 -0.35293E-05 816 0.129E-02
85 F= -.10468589E+04 E0= -.10468760E+04 d E =-.657845E-01
curvature: -3.97 expect dE=-0.595E+00 dE for cont linesearch -0.147E-06
trial: gam= 0.92953 g(F)= 0.150E+00 g(S)= 0.000E+00 ort = 0.257E-03 (trialstep = 0.415E+00)
search vector abs. value= 0.169E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104686720777E+04 -0.83305E-02 -0.22115E+01 732 0.857E+00 0.102E+00
DAV: 2 -0.104691634017E+04 -0.49132E-01 -0.47819E-01 843 0.113E+00 0.115E+00
DAV: 3 -0.104691851238E+04 -0.21722E-02 -0.32615E-01 888 0.223E-01 0.143E+00
DAV: 4 -0.104690269443E+04 0.15818E-01 -0.76313E-02 816 0.171E-01 0.372E-01
DAV: 5 -0.104690387735E+04 -0.11829E-02 -0.61741E-03 762 0.153E-01 0.157E-01
DAV: 6 -0.104690403256E+04 -0.15521E-03 -0.14648E-03 915 0.678E-02 0.150E-01
DAV: 7 -0.104690409630E+04 -0.63732E-04 -0.53275E-04 807 0.335E-02 0.170E-01
DAV: 8 -0.104690396389E+04 0.13240E-03 -0.22097E-04 762 0.207E-02 0.567E-02
DAV: 9 -0.104690398895E+04 -0.25062E-04 -0.30496E-05 582 0.134E-02 0.994E-03
DAV: 10 -0.104690398919E+04 -0.23995E-06 -0.10137E-05 591 0.685E-03
86 F= -.10469040E+04 E0= -.10469211E+04 d E =-.451137E-01
trial-energy change: -0.045114 1 .order -0.045150 -0.062242 -0.028058
step: 0.7548(harm= 0.7548) dis= 0.03990 next Energy= -1046.915540 (dE=-0.567E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104689087237E+04 0.13117E-01 -0.14897E+01 732 0.703E+00 0.834E-01
DAV: 2 -0.104692466680E+04 -0.33794E-01 -0.32111E-01 843 0.926E-01 0.108E+00
DAV: 3 -0.104692564316E+04 -0.97636E-03 -0.24702E-01 879 0.189E-01 0.133E+00
DAV: 4 -0.104691430725E+04 0.11336E-01 -0.60704E-02 807 0.148E-01 0.313E-01
DAV: 5 -0.104691545722E+04 -0.11500E-02 -0.46251E-03 762 0.133E-01 0.131E-01
DAV: 6 -0.104691552528E+04 -0.68065E-04 -0.97705E-04 906 0.563E-02 0.759E-02
DAV: 7 -0.104691556772E+04 -0.42437E-04 -0.20434E-04 798 0.272E-02 0.784E-02
DAV: 8 -0.104691553616E+04 0.31561E-04 -0.43793E-05 645 0.133E-02 0.399E-02
DAV: 9 -0.104691554008E+04 -0.39197E-05 -0.24164E-05 537 0.109E-02
87 F= -.10469155E+04 E0= -.10469326E+04 d E =-.566646E-01
curvature: -4.26 expect dE=-0.588E+00 dE for cont linesearch -0.149E-05
trial: gam= 0.89970 g(F)= 0.138E+00 g(S)= 0.000E+00 ort = 0.769E-03 (trialstep = 0.483E+00)
search vector abs. value= 0.151E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104691152097E+04 0.40152E-02 -0.28992E+01 732 0.985E+00 0.115E+00
DAV: 2 -0.104696689860E+04 -0.55378E-01 -0.63955E-01 843 0.130E+00 0.791E-01
DAV: 3 -0.104697813105E+04 -0.11232E-01 -0.12932E-01 915 0.253E-01 0.908E-01
DAV: 4 -0.104696159213E+04 0.16539E-01 -0.25119E-03 816 0.156E-01 0.655E-01
DAV: 5 -0.104697364318E+04 -0.12051E-01 -0.21919E-01 924 0.162E-01 0.136E+00
DAV: 6 -0.104696149816E+04 0.12145E-01 -0.15738E-02 780 0.156E-01 0.901E-01
DAV: 7 -0.104695933155E+04 0.21666E-02 -0.77516E-02 915 0.102E-01 0.504E-01
DAV: 8 -0.104696007014E+04 -0.73858E-03 -0.12148E-03 744 0.778E-02 0.138E-01
DAV: 9 -0.104696005467E+04 0.15467E-04 -0.27284E-04 879 0.318E-02 0.575E-02
DAV: 10 -0.104696008393E+04 -0.29258E-04 -0.39268E-05 672 0.139E-02 0.688E-02
DAV: 11 -0.104696008512E+04 -0.11896E-05 -0.41789E-05 753 0.139E-02
88 F= -.10469601E+04 E0= -.10469772E+04 d E =-.445450E-01
trial-energy change: -0.044545 1 .order -0.044765 -0.066929 -0.022601
step: 0.7405(harm= 0.7287) dis= 0.03693 next Energy= -1046.966089 (dE=-0.505E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104695179007E+04 0.82939E-02 -0.82719E+00 732 0.526E+00 0.613E-01
DAV: 2 -0.104696742431E+04 -0.15634E-01 -0.17914E-01 834 0.695E-01 0.389E-01
DAV: 3 -0.104697223431E+04 -0.48100E-02 -0.64115E-02 906 0.133E-01 0.114E+00
DAV: 4 -0.104696426764E+04 0.79667E-02 -0.47086E-02 798 0.943E-02 0.250E-01
DAV: 5 -0.104696549611E+04 -0.12285E-02 -0.29288E-03 762 0.117E-01 0.511E-02
DAV: 6 -0.104696555735E+04 -0.61245E-04 -0.67074E-04 906 0.467E-02 0.366E-02
DAV: 7 -0.104696554802E+04 0.93282E-05 -0.17204E-04 888 0.282E-02 0.188E-02
DAV: 8 -0.104696554401E+04 0.40099E-05 -0.18050E-05 510 0.998E-03
89 F= -.10469655E+04 E0= -.10469827E+04 d E =-.500039E-01
curvature: -3.96 expect dE=-0.579E+00 dE for cont linesearch -0.345E-04
trial: gam= 1.08710 g(F)= 0.146E+00 g(S)= 0.000E+00 ort =-0.363E-02 (trialstep = 0.420E+00)
search vector abs. value= 0.192E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104696263674E+04 0.29113E-02 -0.25898E+01 732 0.934E+00 0.108E+00
DAV: 2 -0.104701200743E+04 -0.49371E-01 -0.57187E-01 852 0.122E+00 0.912E-01
DAV: 3 -0.104702356322E+04 -0.11556E-01 -0.22046E-01 933 0.243E-01 0.876E-01
DAV: 4 -0.104701005175E+04 0.13511E-01 -0.71880E-03 789 0.152E-01 0.921E-01
DAV: 5 -0.104701633866E+04 -0.62869E-02 -0.28074E-01 933 0.177E-01 0.137E+00
DAV: 6 -0.104700672252E+04 0.96161E-02 -0.14392E-02 780 0.156E-01 0.911E-01
DAV: 7 -0.104700456616E+04 0.21564E-02 -0.83613E-02 915 0.102E-01 0.536E-01
DAV: 8 -0.104700528332E+04 -0.71716E-03 -0.12131E-03 753 0.784E-02 0.191E-01
DAV: 9 -0.104700520456E+04 0.78764E-04 -0.22917E-04 879 0.272E-02 0.103E-01
DAV: 10 -0.104700521452E+04 -0.99570E-05 -0.38813E-05 654 0.129E-02
90 F= -.10470052E+04 E0= -.10470224E+04 d E =-.396705E-01
trial-energy change: -0.039671 1 .order -0.039695 -0.059713 -0.019677
step: 0.6257(harm= 0.6257) dis= 0.03459 next Energy= -1047.010075 (dE=-0.445E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104699990645E+04 0.52981E-02 -0.62604E+00 732 0.459E+00 0.534E-01
DAV: 2 -0.104701356697E+04 -0.13661E-01 -0.13471E-01 861 0.601E-01 0.739E-01
DAV: 3 -0.104701521267E+04 -0.16457E-02 -0.11476E-01 879 0.119E-01 0.105E+00
DAV: 4 -0.104700920912E+04 0.60036E-02 -0.32878E-02 789 0.102E-01 0.195E-01
DAV: 5 -0.104701006853E+04 -0.85941E-03 -0.22982E-03 771 0.949E-02 0.538E-02
DAV: 6 -0.104701015042E+04 -0.81894E-04 -0.45649E-04 906 0.396E-02 0.320E-02
DAV: 7 -0.104701014935E+04 0.10717E-05 -0.90496E-05 879 0.191E-02
91 F= -.10470101E+04 E0= -.10470273E+04 d E =-.446053E-01
curvature: -4.23 expect dE=-0.510E+00 dE for cont linesearch -0.791E-06
trial: gam= 0.75779 g(F)= 0.121E+00 g(S)= 0.000E+00 ort = 0.600E-03 (trialstep = 0.461E+00)
search vector abs. value= 0.123E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104701529494E+04 -0.51445E-02 -0.19669E+01 732 0.812E+00 0.104E+00
DAV: 2 -0.104706173349E+04 -0.46439E-01 -0.43093E-01 852 0.108E+00 0.108E+00
DAV: 3 -0.104705762297E+04 0.41105E-02 -0.24586E-01 879 0.222E-01 0.138E+00
DAV: 4 -0.104704718694E+04 0.10436E-01 -0.15362E-01 843 0.175E-01 0.677E-01
DAV: 5 -0.104704946957E+04 -0.22826E-02 -0.85501E-02 780 0.172E-01 0.844E-01
DAV: 6 -0.104704611465E+04 0.33549E-02 -0.49775E-02 771 0.105E-01 0.299E-01
DAV: 7 -0.104704670428E+04 -0.58963E-03 -0.71321E-04 762 0.569E-02 0.442E-02
DAV: 8 -0.104704674032E+04 -0.36041E-04 -0.69335E-05 906 0.168E-02 0.766E-02
DAV: 9 -0.104704670544E+04 0.34879E-04 -0.26472E-05 636 0.125E-02 0.227E-02
DAV: 10 -0.104704671085E+04 -0.54116E-05 -0.12571E-05 582 0.748E-03
92 F= -.10470467E+04 E0= -.10470639E+04 d E =-.365615E-01
trial-energy change: -0.036562 1 .order -0.036597 -0.055762 -0.017432
step: 0.6703(harm= 0.6703) dis= 0.02819 next Energy= -1047.050710 (dE=-0.406E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104704421956E+04 0.24859E-02 -0.40677E+00 732 0.369E+00 0.468E-01
DAV: 2 -0.104705447419E+04 -0.10255E-01 -0.88800E-02 852 0.490E-01 0.795E-01
DAV: 3 -0.104705313516E+04 0.13390E-02 -0.78869E-02 825 0.105E-01 0.803E-01
DAV: 4 -0.104705020443E+04 0.29307E-02 -0.26142E-02 780 0.900E-02 0.171E-01
DAV: 5 -0.104705063414E+04 -0.42972E-03 -0.16113E-03 762 0.806E-02 0.837E-02
DAV: 6 -0.104705062823E+04 0.59159E-05 -0.31093E-04 906 0.333E-02 0.285E-02
DAV: 7 -0.104705064205E+04 -0.13818E-04 -0.69352E-05 807 0.165E-02 0.163E-02
DAV: 8 -0.104705063968E+04 0.23637E-05 -0.56179E-06 483 0.665E-03
93 F= -.10470506E+04 E0= -.10470678E+04 d E =-.404903E-01
curvature: -3.40 expect dE=-0.340E+00 dE for cont linesearch -0.500E-06
trial: gam= 0.86929 g(F)= 0.100E+00 g(S)= 0.000E+00 ort =-0.425E-03 (trialstep = 0.503E+00)
search vector abs. value= 0.103E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104705424182E+04 -0.35998E-02 -0.19220E+01 732 0.802E+00 0.103E+00
DAV: 2 -0.104710590870E+04 -0.51667E-01 -0.58251E-01 861 0.108E+00 0.147E+00
DAV: 3 -0.104709095049E+04 0.14958E-01 -0.28090E-01 870 0.230E-01 0.107E+00
DAV: 4 -0.104708478670E+04 0.61638E-02 -0.29774E-02 807 0.172E-01 0.496E-01
DAV: 5 -0.104708583548E+04 -0.10488E-02 -0.22859E-02 807 0.154E-01 0.622E-01
DAV: 6 -0.104708393716E+04 0.18983E-02 -0.23837E-03 780 0.944E-02 0.267E-01
DAV: 7 -0.104708427963E+04 -0.34247E-03 -0.78251E-04 762 0.517E-02 0.169E-01
DAV: 8 -0.104708416438E+04 0.11525E-03 -0.11040E-04 798 0.234E-02 0.468E-02
DAV: 9 -0.104708418416E+04 -0.19783E-04 -0.30191E-05 627 0.137E-02 0.149E-02
DAV: 10 -0.104708418315E+04 0.10135E-05 -0.10924E-05 654 0.688E-03
94 F= -.10470842E+04 E0= -.10471014E+04 d E =-.335435E-01
trial-energy change: -0.033543 1 .order -0.033459 -0.050193 -0.016725
step: 0.7483(harm= 0.7538) dis= 0.02778 next Energy= -1047.088279 (dE=-0.376E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104708126522E+04 0.29189E-02 -0.45886E+00 732 0.392E+00 0.499E-01
DAV: 2 -0.104709456282E+04 -0.13298E-01 -0.15048E-01 843 0.524E-01 0.110E+00
DAV: 3 -0.104708946619E+04 0.50966E-02 -0.10955E-01 825 0.118E-01 0.663E-01
DAV: 4 -0.104708831399E+04 0.11522E-02 -0.21790E-03 762 0.940E-02 0.165E-01
DAV: 5 -0.104708835161E+04 -0.37615E-04 -0.18493E-03 825 0.816E-02 0.477E-02
DAV: 6 -0.104708837576E+04 -0.24157E-04 -0.33205E-04 897 0.346E-02 0.299E-02
DAV: 7 -0.104708837722E+04 -0.14535E-05 -0.92595E-05 879 0.189E-02
95 F= -.10470884E+04 E0= -.10471055E+04 d E =-.377375E-01
curvature: -3.87 expect dE=-0.347E+00 dE for cont linesearch -0.353E-06
trial: gam= 0.87233 g(F)= 0.896E-01 g(S)= 0.000E+00 ort = 0.306E-03 (trialstep = 0.552E+00)
search vector abs. value= 0.871E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104709016489E+04 -0.17891E-02 -0.18657E+01 732 0.793E+00 0.106E+00
DAV: 2 -0.104713713899E+04 -0.46974E-01 -0.41348E-01 861 0.106E+00 0.954E-01
DAV: 3 -0.104712385342E+04 0.13286E-01 -0.89986E-02 870 0.224E-01 0.971E-01
DAV: 4 -0.104712494466E+04 -0.10912E-02 -0.14134E-01 852 0.162E-01 0.919E-01
DAV: 5 -0.104712300739E+04 0.19373E-02 -0.14577E-01 870 0.180E-01 0.101E+00
DAV: 6 -0.104711827046E+04 0.47369E-02 -0.35400E-02 780 0.113E-01 0.118E-01
DAV: 7 -0.104711967568E+04 -0.14052E-02 -0.10742E-03 780 0.568E-02 0.271E-01
DAV: 8 -0.104711939411E+04 0.28157E-03 -0.16629E-04 816 0.245E-02 0.111E-01
DAV: 9 -0.104711940750E+04 -0.13396E-04 -0.43404E-05 780 0.149E-02 0.975E-02
DAV: 10 -0.104711937813E+04 0.29374E-04 -0.39007E-05 654 0.144E-02 0.470E-02
DAV: 11 -0.104711940958E+04 -0.31451E-04 -0.22295E-05 537 0.106E-02 0.419E-02
DAV: 12 -0.104711940189E+04 0.76857E-05 -0.40208E-06 510 0.334E-03
96 F= -.10471194E+04 E0= -.10471365E+04 d E =-.310247E-01
trial-energy change: -0.031025 1 .order -0.030951 -0.049567 -0.012335
step: 0.7346(harm= 0.7346) dis= 0.02481 next Energy= -1047.121371 (dE=-0.330E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104711823136E+04 0.11782E-02 -0.20475E+00 732 0.263E+00 0.349E-01
DAV: 2 -0.104712469096E+04 -0.64596E-02 -0.45433E-02 861 0.353E-01 0.776E-01
DAV: 3 -0.104712187812E+04 0.28128E-02 -0.27965E-02 789 0.845E-02 0.480E-01
DAV: 4 -0.104712132037E+04 0.55776E-03 -0.86287E-03 762 0.672E-02 0.117E-01
DAV: 5 -0.104712140117E+04 -0.80802E-04 -0.78518E-04 843 0.572E-02 0.704E-02
DAV: 6 -0.104712138676E+04 0.14410E-04 -0.16759E-04 888 0.253E-02 0.214E-02
DAV: 7 -0.104712139338E+04 -0.66197E-05 -0.35318E-05 690 0.124E-02
97 F= -.10471214E+04 E0= -.10471385E+04 d E =-.330162E-01
curvature: -3.56 expect dE=-0.294E+00 dE for cont linesearch -0.195E-05
trial: gam= 0.94877 g(F)= 0.824E-01 g(S)= 0.000E+00 ort =-0.691E-03 (trialstep = 0.588E+00)
search vector abs. value= 0.865E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104711552715E+04 0.58596E-02 -0.21263E+01 732 0.840E+00 0.104E+00
DAV: 2 -0.104715528628E+04 -0.39759E-01 -0.46069E-01 843 0.111E+00 0.648E-01
DAV: 3 -0.104716276412E+04 -0.74778E-02 -0.17455E-02 915 0.212E-01 0.101E+00
DAV: 4 -0.104715039007E+04 0.12374E-01 -0.79628E-03 825 0.132E-01 0.357E-01
DAV: 5 -0.104715106315E+04 -0.67309E-03 -0.70853E-03 789 0.172E-01 0.183E-01
DAV: 6 -0.104715107840E+04 -0.15245E-04 -0.16876E-03 879 0.709E-02 0.154E-01
DAV: 7 -0.104715099783E+04 0.80571E-04 -0.18839E-04 771 0.285E-02 0.460E-02
DAV: 8 -0.104715102590E+04 -0.28072E-04 -0.11098E-04 825 0.209E-02 0.828E-02
DAV: 9 -0.104715098071E+04 0.45184E-04 -0.23843E-05 591 0.116E-02 0.122E-02
DAV: 10 -0.104715099168E+04 -0.10966E-04 -0.11607E-05 537 0.812E-03 0.573E-03
DAV: 11 -0.104715099241E+04 -0.73087E-06 -0.31086E-06 465 0.388E-03
98 F= -.10471510E+04 E0= -.10471681E+04 d E =-.295990E-01
trial-energy change: -0.029599 1 .order -0.029568 -0.048115 -0.011021
step: 0.7631(harm= 0.7631) dis= 0.02602 next Energy= -1047.152598 (dE=-0.312E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104714952631E+04 0.14654E-02 -0.18772E+00 744 0.250E+00 0.306E-01
DAV: 2 -0.104715299226E+04 -0.34660E-02 -0.40343E-02 843 0.329E-01 0.180E-01
DAV: 3 -0.104715326860E+04 -0.27633E-03 -0.10415E-03 897 0.580E-02 0.377E-01
DAV: 4 -0.104715259921E+04 0.66939E-03 -0.67241E-04 789 0.367E-02 0.190E-01
DAV: 5 -0.104715260163E+04 -0.24143E-05 -0.65690E-04 762 0.568E-02 0.215E-02
DAV: 6 -0.104715262450E+04 -0.22875E-04 -0.14880E-04 870 0.216E-02 0.187E-02
DAV: 7 -0.104715262153E+04 0.29745E-05 -0.32912E-05 726 0.122E-02
99 F= -.10471526E+04 E0= -.10471698E+04 d E =-.312282E-01
curvature: -4.04 expect dE=-0.332E+00 dE for cont linesearch -0.576E-06
trial: gam= 0.96764 g(F)= 0.822E-01 g(S)= 0.000E+00 ort = 0.352E-03 (trialstep = 0.604E+00)
search vector abs. value= 0.893E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104714938598E+04 0.32385E-02 -0.21646E+01 732 0.852E+00 0.108E+00
DAV: 2 -0.104720380693E+04 -0.54421E-01 -0.66192E-01 861 0.114E+00 0.151E+00
DAV: 3 -0.104719126085E+04 0.12546E-01 -0.31519E-01 879 0.243E-01 0.107E+00
DAV: 4 -0.104718364011E+04 0.76207E-02 -0.91369E-03 798 0.178E-01 0.368E-01
DAV: 5 -0.104718371940E+04 -0.79290E-04 -0.66473E-03 798 0.158E-01 0.189E-01
DAV: 6 -0.104718373203E+04 -0.12635E-04 -0.13204E-03 888 0.759E-02 0.155E-01
DAV: 7 -0.104718385843E+04 -0.12639E-03 -0.59022E-04 807 0.414E-02 0.204E-01
DAV: 8 -0.104718366607E+04 0.19235E-03 -0.16182E-04 780 0.238E-02 0.764E-02
DAV: 9 -0.104718369557E+04 -0.29493E-04 -0.44006E-05 681 0.160E-02 0.123E-02
DAV: 10 -0.104718369692E+04 -0.13522E-05 -0.10369E-05 627 0.788E-03
100 F= -.10471837E+04 E0= -.10472009E+04 d E =-.310754E-01
trial-energy change: -0.031075 1 .order -0.031186 -0.049872 -0.012500
step: 0.8108(harm= 0.8058) dis= 0.02811 next Energy= -1047.185834 (dE=-0.332E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104718179251E+04 0.19031E-02 -0.25420E+00 744 0.292E+00 0.367E-01
DAV: 2 -0.104718840576E+04 -0.66132E-02 -0.78444E-02 852 0.388E-01 0.748E-01
DAV: 3 -0.104718655421E+04 0.18515E-02 -0.52622E-02 816 0.861E-02 0.527E-01
DAV: 4 -0.104718565482E+04 0.89939E-03 -0.11519E-03 762 0.716E-02 0.123E-01
DAV: 5 -0.104718577977E+04 -0.12496E-03 -0.11944E-03 807 0.661E-02 0.637E-02
DAV: 6 -0.104718578648E+04 -0.67077E-05 -0.21450E-04 870 0.286E-02 0.237E-02
DAV: 7 -0.104718578721E+04 -0.72902E-06 -0.73526E-05 852 0.168E-02
101 F= -.10471858E+04 E0= -.10472030E+04 d E =-.331657E-01
curvature: -4.35 expect dE=-0.380E+00 dE for cont linesearch -0.213E-05
trial: gam= 1.06832 g(F)= 0.873E-01 g(S)= 0.000E+00 ort =-0.660E-03 (trialstep = 0.521E+00)
search vector abs. value= 0.111E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104717820857E+04 0.75779E-02 -0.21890E+01 732 0.854E+00 0.114E+00
DAV: 2 -0.104723387555E+04 -0.55667E-01 -0.57688E-01 843 0.117E+00 0.781E-01
DAV: 3 -0.104722456427E+04 0.93113E-02 -0.17000E-02 861 0.216E-01 0.803E-01
DAV: 4 -0.104721515724E+04 0.94070E-02 -0.30687E-02 915 0.148E-01 0.658E-01
DAV: 5 -0.104721584928E+04 -0.69204E-03 -0.56295E-03 798 0.157E-01 0.800E-01
DAV: 6 -0.104721272435E+04 0.31249E-02 -0.41070E-02 870 0.118E-01 0.234E-01
DAV: 7 -0.104721499601E+04 -0.22717E-02 -0.13907E-03 771 0.707E-02 0.404E-01
DAV: 8 -0.104721395454E+04 0.10415E-02 -0.30864E-04 798 0.424E-02 0.221E-01
DAV: 9 -0.104721388841E+04 0.66122E-04 -0.12109E-04 879 0.213E-02 0.163E-01
DAV: 10 -0.104721378695E+04 0.10146E-03 -0.22893E-04 852 0.308E-02 0.113E-01
DAV: 11 -0.104721388748E+04 -0.10053E-03 -0.99896E-05 744 0.205E-02 0.251E-02
DAV: 12 -0.104721388688E+04 0.59715E-06 -0.98235E-06 627 0.483E-03
102 F= -.10472139E+04 E0= -.10472311E+04 d E =-.280997E-01
trial-energy change: -0.028100 1 .order -0.028096 -0.045129 -0.011063
step: 0.6908(harm= 0.6908) dis= 0.02642 next Energy= -1047.215680 (dE=-0.299E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104721196313E+04 0.19244E-02 -0.23084E+00 744 0.277E+00 0.375E-01
DAV: 2 -0.104722207152E+04 -0.10108E-01 -0.54001E-02 852 0.381E-01 0.906E-01
DAV: 3 -0.104721488408E+04 0.71874E-02 -0.56276E-03 789 0.101E-01 0.291E-01
DAV: 4 -0.104721579731E+04 -0.91323E-03 -0.99520E-04 744 0.680E-02 0.168E-01
DAV: 5 -0.104721594633E+04 -0.14901E-03 -0.10135E-03 897 0.596E-02 0.288E-01
DAV: 6 -0.104721553741E+04 0.40891E-03 -0.38795E-04 753 0.353E-02 0.358E-02
DAV: 7 -0.104721565963E+04 -0.12222E-03 -0.82086E-05 762 0.200E-02 0.133E-02
DAV: 8 -0.104721566211E+04 -0.24764E-05 -0.65901E-06 582 0.597E-03
103 F= -.10472157E+04 E0= -.10472329E+04 d E =-.298749E-01
curvature: -4.41 expect dE=-0.351E+00 dE for cont linesearch -0.194E-06
trial: gam= 0.90607 g(F)= 0.796E-01 g(S)= 0.000E+00 ort =-0.220E-03 (trialstep = 0.555E+00)
search vector abs. value= 0.986E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104721112738E+04 0.45323E-02 -0.20920E+01 732 0.838E+00 0.101E+00
DAV: 2 -0.104725351082E+04 -0.42383E-01 -0.49565E-01 852 0.110E+00 0.115E+00
DAV: 3 -0.104725723819E+04 -0.37274E-02 -0.28690E-01 897 0.222E-01 0.876E-01
DAV: 4 -0.104724885678E+04 0.83814E-02 -0.17825E-03 780 0.148E-01 0.802E-01
DAV: 5 -0.104725368976E+04 -0.48330E-02 -0.23193E-01 924 0.183E-01 0.135E+00
DAV: 6 -0.104724310787E+04 0.10582E-01 -0.13400E-02 771 0.143E-01 0.329E-01
DAV: 7 -0.104724549176E+04 -0.23839E-02 -0.27827E-03 825 0.694E-02 0.386E-01
DAV: 8 -0.104724533316E+04 0.15860E-03 -0.58444E-04 744 0.549E-02 0.150E-01
DAV: 9 -0.104724539690E+04 -0.63739E-04 -0.97501E-05 861 0.181E-02 0.154E-01
DAV: 10 -0.104724526816E+04 0.12874E-03 -0.56211E-05 681 0.132E-02 0.397E-02
DAV: 11 -0.104724531238E+04 -0.44226E-04 -0.41951E-05 654 0.133E-02 0.246E-02
DAV: 12 -0.104724530937E+04 0.30160E-05 -0.54147E-06 564 0.515E-03
104 F= -.10472453E+04 E0= -.10472625E+04 d E =-.296473E-01
trial-energy change: -0.029647 1 .order -0.029650 -0.044080 -0.015221
step: 0.8482(harm= 0.8482) dis= 0.03028 next Energy= -1047.249326 (dE=-0.337E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104723983213E+04 0.54803E-02 -0.58190E+00 732 0.442E+00 0.531E-01
DAV: 2 -0.104725089519E+04 -0.11063E-01 -0.12505E-01 852 0.577E-01 0.475E-01
DAV: 3 -0.104725489794E+04 -0.40028E-02 -0.15761E-02 915 0.116E-01 0.859E-01
DAV: 4 -0.104724837180E+04 0.65261E-02 -0.33947E-03 789 0.914E-02 0.235E-01
DAV: 5 -0.104724997332E+04 -0.16015E-02 -0.13666E-02 807 0.935E-02 0.492E-01
DAV: 6 -0.104724896561E+04 0.10077E-02 -0.95467E-03 762 0.585E-02 0.654E-02
DAV: 7 -0.104724928327E+04 -0.31767E-03 -0.18747E-04 744 0.303E-02 0.333E-02
DAV: 8 -0.104724928497E+04 -0.16966E-05 -0.66686E-05 888 0.158E-02
105 F= -.10472493E+04 E0= -.10472666E+04 d E =-.336229E-01
curvature: -5.27 expect dE=-0.447E+00 dE for cont linesearch -0.232E-05
trial: gam= 1.05946 g(F)= 0.849E-01 g(S)= 0.000E+00 ort = 0.658E-03 (trialstep = 0.507E+00)
search vector abs. value= 0.119E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104723942787E+04 0.98554E-02 -0.22193E+01 732 0.863E+00 0.106E+00
DAV: 2 -0.104728008401E+04 -0.40656E-01 -0.47459E-01 852 0.114E+00 0.642E-01
DAV: 3 -0.104728475801E+04 -0.46740E-02 -0.16692E-02 915 0.218E-01 0.866E-01
DAV: 4 -0.104727495998E+04 0.97980E-02 -0.58913E-03 816 0.131E-01 0.317E-01
DAV: 5 -0.104727590098E+04 -0.94100E-03 -0.60258E-03 798 0.156E-01 0.337E-01
DAV: 6 -0.104727593450E+04 -0.33521E-04 -0.23629E-03 843 0.779E-02 0.336E-01
DAV: 7 -0.104727544671E+04 0.48779E-03 -0.39721E-04 762 0.437E-02 0.918E-02
DAV: 8 -0.104727557330E+04 -0.12659E-03 -0.14594E-04 816 0.248E-02 0.107E-01
DAV: 9 -0.104727552756E+04 0.45744E-04 -0.18336E-05 699 0.103E-02 0.573E-02
DAV: 10 -0.104727553476E+04 -0.72072E-05 -0.20181E-05 609 0.107E-02
106 F= -.10472755E+04 E0= -.10472928E+04 d E =-.262498E-01
trial-energy change: -0.026250 1 .order -0.026505 -0.043431 -0.009578
step: 0.6599(harm= 0.6509) dis= 0.02505 next Energy= -1047.276967 (dE=-0.277E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104727359087E+04 0.19367E-02 -0.20047E+00 732 0.259E+00 0.320E-01
DAV: 2 -0.104727734360E+04 -0.37527E-02 -0.42747E-02 852 0.341E-01 0.253E-01
DAV: 3 -0.104727909069E+04 -0.17471E-02 -0.25082E-03 924 0.710E-02 0.636E-01
DAV: 4 -0.104727619851E+04 0.28922E-02 -0.14756E-03 762 0.598E-02 0.109E-01
DAV: 5 -0.104727679876E+04 -0.60025E-03 -0.87254E-04 762 0.587E-02 0.999E-02
DAV: 6 -0.104727681153E+04 -0.12770E-04 -0.20973E-04 825 0.263E-02 0.260E-02
DAV: 7 -0.104727681600E+04 -0.44751E-05 -0.33222E-05 762 0.130E-02
107 F= -.10472768E+04 E0= -.10472941E+04 d E =-.275310E-01
curvature: -4.52 expect dE=-0.406E+00 dE for cont linesearch -0.104E-04
trial: gam= 1.07559 g(F)= 0.899E-01 g(S)= 0.000E+00 ort =-0.166E-02 (trialstep = 0.438E+00)
search vector abs. value= 0.147E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104727260888E+04 0.42026E-02 -0.19338E+01 732 0.802E+00 0.104E+00
DAV: 2 -0.104731921597E+04 -0.46607E-01 -0.47888E-01 861 0.108E+00 0.726E-01
DAV: 3 -0.104731257480E+04 0.66412E-02 -0.13619E-02 843 0.199E-01 0.663E-01
DAV: 4 -0.104730622167E+04 0.63531E-02 -0.61708E-02 942 0.172E-01 0.965E-01
DAV: 5 -0.104730210579E+04 0.41159E-02 -0.90571E-03 771 0.154E-01 0.471E-01
DAV: 6 -0.104730353339E+04 -0.14276E-02 -0.51706E-03 897 0.985E-02 0.445E-01
DAV: 7 -0.104730296804E+04 0.56535E-03 -0.10413E-03 762 0.756E-02 0.182E-01
DAV: 8 -0.104730327660E+04 -0.30856E-03 -0.13771E-04 807 0.256E-02 0.264E-01
DAV: 9 -0.104730259048E+04 0.68612E-03 -0.38427E-04 843 0.369E-02 0.391E-02
DAV: 10 -0.104730288169E+04 -0.29121E-03 -0.16846E-04 771 0.224E-02 0.598E-02
DAV: 11 -0.104730289837E+04 -0.16679E-04 -0.45377E-05 681 0.158E-02 0.228E-02
DAV: 12 -0.104730290004E+04 -0.16675E-05 -0.16732E-05 636 0.719E-03
108 F= -.10473029E+04 E0= -.10473201E+04 d E =-.260840E-01
trial-energy change: -0.026084 1 .order -0.026131 -0.038555 -0.013706
step: 0.6789(harm= 0.6789) dis= 0.02771 next Energy= -1047.306726 (dE=-0.299E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104729753659E+04 0.53618E-02 -0.58802E+00 732 0.442E+00 0.567E-01
DAV: 2 -0.104731550408E+04 -0.17967E-01 -0.12766E-01 861 0.590E-01 0.813E-01
DAV: 3 -0.104730641591E+04 0.90882E-02 -0.57639E-03 798 0.131E-01 0.339E-01
DAV: 4 -0.104730734820E+04 -0.93229E-03 -0.18961E-03 762 0.898E-02 0.366E-01
DAV: 5 -0.104730884448E+04 -0.14963E-02 -0.48511E-02 879 0.890E-02 0.775E-01
DAV: 6 -0.104730564512E+04 0.31994E-02 -0.22875E-02 753 0.730E-02 0.723E-02
DAV: 7 -0.104730663762E+04 -0.99250E-03 -0.37496E-04 762 0.361E-02 0.766E-02
DAV: 8 -0.104730669910E+04 -0.61474E-04 -0.52069E-05 771 0.145E-02 0.383E-02
DAV: 9 -0.104730669621E+04 0.28888E-05 -0.68249E-06 627 0.627E-03
109 F= -.10473067E+04 E0= -.10473239E+04 d E =-.298802E-01
curvature: -5.65 expect dE=-0.486E+00 dE for cont linesearch -0.117E-05
trial: gam= 0.91369 g(F)= 0.860E-01 g(S)= 0.000E+00 ort =-0.551E-03 (trialstep = 0.486E+00)
search vector abs. value= 0.131E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104730408463E+04 0.26145E-02 -0.19796E+01 732 0.812E+00 0.113E+00
DAV: 2 -0.104737215436E+04 -0.68070E-01 -0.92339E-01 861 0.110E+00 0.135E+00
DAV: 3 -0.104733490087E+04 0.37253E-01 -0.24835E-02 861 0.251E-01 0.490E-01
DAV: 4 -0.104733457073E+04 0.33014E-03 -0.79079E-03 825 0.166E-01 0.275E-01
DAV: 5 -0.104733484283E+04 -0.27210E-03 -0.49506E-03 870 0.135E-01 0.365E-01
DAV: 6 -0.104733448928E+04 0.35355E-03 -0.16849E-03 852 0.682E-02 0.295E-01
DAV: 7 -0.104733424402E+04 0.24526E-03 -0.37227E-04 762 0.430E-02 0.493E-02
DAV: 8 -0.104733439106E+04 -0.14704E-03 -0.19573E-04 816 0.237E-02 0.116E-01
DAV: 9 -0.104733432445E+04 0.66605E-04 -0.26881E-05 582 0.137E-02 0.643E-02
DAV: 10 -0.104733432076E+04 0.36914E-05 -0.18628E-05 690 0.101E-02
110 F= -.10473343E+04 E0= -.10473515E+04 d E =-.276246E-01
trial-energy change: -0.027625 1 .order -0.027712 -0.041549 -0.013876
step: 0.7367(harm= 0.7295) dis= 0.02781 next Energy= -1047.337890 (dE=-0.312E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104732974822E+04 0.45762E-02 -0.52747E+00 732 0.419E+00 0.573E-01
DAV: 2 -0.104735231475E+04 -0.22567E-01 -0.26862E-01 861 0.564E-01 0.157E+00
DAV: 3 -0.104733554350E+04 0.16771E-01 -0.16242E-01 798 0.152E-01 0.478E-01
DAV: 4 -0.104733797133E+04 -0.24278E-02 -0.23661E-03 753 0.105E-01 0.168E-01
DAV: 5 -0.104733781306E+04 0.15827E-03 -0.18351E-03 888 0.855E-02 0.446E-02
DAV: 6 -0.104733783934E+04 -0.26284E-04 -0.35999E-04 879 0.372E-02 0.298E-02
DAV: 7 -0.104733783845E+04 0.89373E-06 -0.80327E-05 861 0.165E-02
111 F= -.10473378E+04 E0= -.10473550E+04 d E =-.311422E-01
curvature: -5.58 expect dE=-0.438E+00 dE for cont linesearch -0.459E-05
trial: gam= 0.91211 g(F)= 0.784E-01 g(S)= 0.000E+00 ort =-0.104E-02 (trialstep = 0.536E+00)
search vector abs. value= 0.117E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104733443844E+04 0.34009E-02 -0.20353E+01 732 0.825E+00 0.114E+00
DAV: 2 -0.104738106416E+04 -0.46626E-01 -0.53639E-01 843 0.112E+00 0.718E-01
DAV: 3 -0.104737614254E+04 0.49216E-02 -0.14319E-02 870 0.214E-01 0.492E-01
DAV: 4 -0.104737040544E+04 0.57371E-02 -0.20182E-02 870 0.260E-01 0.418E-01
DAV: 5 -0.104737010422E+04 0.30122E-03 -0.39110E-03 789 0.101E-01 0.421E-01
DAV: 6 -0.104736982638E+04 0.27784E-03 -0.83685E-05 870 0.127E-02 0.422E-01
DAV: 7 -0.104736983426E+04 -0.78839E-05 -0.10227E-05 591 0.567E-03
112 F= -.10473698E+04 E0= -.10473851E+04 d E =-.319958E-01
trial-energy change: -0.031996 1 .order -0.027299 -0.041542 -0.013056
step: 0.6479(harm= 0.7817) dis= 0.02283 next Energy= -1047.371240 (dE=-0.334E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104737274555E+04 -0.29192E-02 -0.87989E-01 732 0.173E+00 0.404E-01
DAV: 2 -0.104737126443E+04 0.14811E-02 -0.15514E-02 879 0.268E-01 0.666E-01
DAV: 3 -0.104737166777E+04 -0.40334E-03 -0.76110E-03 816 0.100E-01 0.451E-01
DAV: 4 -0.104736899542E+04 0.26724E-02 -0.17570E-03 789 0.991E-02 0.186E-01
DAV: 5 -0.104736889378E+04 0.10164E-03 -0.73389E-04 870 0.543E-02 0.191E-01
DAV: 6 -0.104736860832E+04 0.28546E-03 -0.74856E-04 924 0.542E-02 0.147E-01
DAV: 7 -0.104736841413E+04 0.19419E-03 -0.21498E-04 807 0.300E-02 0.539E-02
DAV: 8 -0.104736845948E+04 -0.45350E-04 -0.10971E-04 816 0.224E-02 0.123E-01
DAV: 9 -0.104736824369E+04 0.21579E-03 -0.22090E-04 825 0.319E-02 0.561E-02
DAV: 10 -0.104736838817E+04 -0.14448E-03 -0.12404E-04 753 0.202E-02 0.102E-01
DAV: 11 -0.104736831814E+04 0.70033E-04 -0.20726E-05 519 0.124E-02 0.492E-02
DAV: 12 -0.104736831509E+04 0.30490E-05 -0.18638E-05 636 0.900E-03
113 F= -.10473683E+04 E0= -.10473856E+04 d E =-.304766E-01
curvature: -4.14 expect dE=-0.215E+00 dE for cont linesearch -0.902E-03
ZBRENT: increasing intervall
opt : 0.8717 next Energy= -1047.370001 (dE=-0.322E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104736409098E+04 0.42272E-02 -0.35450E+00 732 0.344E+00 0.480E-01
DAV: 2 -0.104737778708E+04 -0.13696E-01 -0.80023E-02 861 0.471E-01 0.754E-01
DAV: 3 -0.104736882646E+04 0.89606E-02 -0.30299E-03 798 0.114E-01 0.224E-01
DAV: 4 -0.104736955098E+04 -0.72451E-03 -0.15416E-03 780 0.737E-02 0.173E-01
DAV: 5 -0.104737087340E+04 -0.13224E-02 -0.20685E-03 888 0.695E-02 0.508E-01
DAV: 6 -0.104736896786E+04 0.19055E-02 -0.98504E-04 789 0.512E-02 0.529E-02
DAV: 7 -0.104736948886E+04 -0.52100E-03 -0.15182E-04 726 0.260E-02 0.425E-02
DAV: 8 -0.104736949725E+04 -0.83906E-05 -0.33489E-05 771 0.112E-02
114 F= -.10473695E+04 E0= -.10473868E+04 d E =-.316588E-01
curvature: -7.73 expect dE=-0.684E+00 dE for cont linesearch -0.213E-03
trial: gam= 1.18596 g(F)= 0.884E-01 g(S)= 0.000E+00 ort =-0.566E-02 (trialstep = 0.410E+00)
search vector abs. value= 0.172E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104736634861E+04 0.31402E-02 -0.17483E+01 732 0.765E+00 0.101E+00
DAV: 2 -0.104742265626E+04 -0.56308E-01 -0.69606E-01 843 0.102E+00 0.151E+00
DAV: 3 -0.104739417842E+04 0.28478E-01 -0.15468E-01 834 0.234E-01 0.703E-01
DAV: 4 -0.104739456076E+04 -0.38234E-03 -0.14157E-02 780 0.152E-01 0.531E-01
DAV: 5 -0.104739654457E+04 -0.19838E-02 -0.20990E-02 879 0.148E-01 0.692E-01
DAV: 6 -0.104739315714E+04 0.33874E-02 -0.23960E-03 762 0.879E-02 0.321E-01
DAV: 7 -0.104739318362E+04 -0.26474E-04 -0.11485E-03 834 0.503E-02 0.174E-01
DAV: 8 -0.104739348232E+04 -0.29871E-03 -0.34395E-04 753 0.325E-02 0.888E-02
DAV: 9 -0.104739344892E+04 0.33403E-04 -0.43068E-05 600 0.148E-02 0.312E-02
DAV: 10 -0.104739345164E+04 -0.27251E-05 -0.21625E-05 582 0.102E-02
115 F= -.10473935E+04 E0= -.10474107E+04 d E =-.239544E-01
trial-energy change: -0.023954 1 .order -0.024210 -0.033505 -0.014916
step: 0.8026(harm= 0.7391) dis= 0.03477 next Energy= -1047.400366 (dE=-0.309E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104737445227E+04 0.18997E-01 -0.16017E+01 732 0.732E+00 0.963E-01
DAV: 2 -0.104742592567E+04 -0.51473E-01 -0.63135E-01 843 0.976E-01 0.158E+00
DAV: 3 -0.104739977071E+04 0.26155E-01 -0.19764E-01 852 0.227E-01 0.724E-01
DAV: 4 -0.104739972355E+04 0.47156E-04 -0.54402E-03 771 0.149E-01 0.381E-01
DAV: 5 -0.104740037877E+04 -0.65522E-03 -0.50727E-03 888 0.136E-01 0.494E-01
DAV: 6 -0.104739879875E+04 0.15800E-02 -0.18180E-03 780 0.760E-02 0.947E-02
DAV: 7 -0.104739920803E+04 -0.40928E-03 -0.40300E-04 780 0.436E-02 0.345E-02
DAV: 8 -0.104739921078E+04 -0.27426E-05 -0.38266E-05 789 0.149E-02
116 F= -.10473992E+04 E0= -.10474164E+04 d E =-.297135E-01
curvature: -7.47 expect dE=-0.744E+00 dE for cont linesearch -0.242E-03
trial: gam= 1.03639 g(F)= 0.995E-01 g(S)= 0.000E+00 ort =-0.746E-02 (trialstep = 0.435E+00)
search vector abs. value= 0.193E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104739061975E+04 0.85883E-02 -0.21576E+01 732 0.852E+00 0.112E+00
DAV: 2 -0.104743856274E+04 -0.47943E-01 -0.47272E-01 852 0.114E+00 0.732E-01
DAV: 3 -0.104743342422E+04 0.51385E-02 -0.13462E-02 870 0.211E-01 0.552E-01
DAV: 4 -0.104742808781E+04 0.53364E-02 -0.31063E-02 933 0.235E-01 0.964E-01
DAV: 5 -0.104742430290E+04 0.37849E-02 -0.74345E-02 780 0.148E-01 0.354E-01
DAV: 6 -0.104742511805E+04 -0.81515E-03 -0.15726E-03 762 0.852E-02 0.225E-01
DAV: 7 -0.104742443051E+04 0.68754E-03 -0.90173E-04 861 0.674E-02 0.946E-02
DAV: 8 -0.104742443219E+04 -0.16785E-05 -0.25146E-04 798 0.350E-02 0.739E-02
DAV: 9 -0.104742427915E+04 0.15304E-03 -0.32371E-04 879 0.333E-02 0.556E-02
DAV: 10 -0.104742428504E+04 -0.58886E-05 -0.90699E-05 780 0.196E-02
117 F= -.10474243E+04 E0= -.10474416E+04 d E =-.250743E-01
trial-energy change: -0.025074 1 .order -0.024908 -0.039937 -0.009878
step: 0.5720(harm= 0.5780) dis= 0.02660 next Energy= -1047.425845 (dE=-0.266E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104742265800E+04 0.16212E-02 -0.21388E+00 732 0.268E+00 0.365E-01
DAV: 2 -0.104743122791E+04 -0.85699E-02 -0.47521E-02 852 0.367E-01 0.750E-01
DAV: 3 -0.104742509445E+04 0.61335E-02 -0.47947E-03 789 0.964E-02 0.213E-01
DAV: 4 -0.104742604265E+04 -0.94820E-03 -0.84856E-04 762 0.615E-02 0.159E-01
DAV: 5 -0.104742638220E+04 -0.33955E-03 -0.94173E-04 906 0.559E-02 0.351E-01
DAV: 6 -0.104742569767E+04 0.68453E-03 -0.46185E-04 762 0.381E-02 0.425E-02
DAV: 7 -0.104742592852E+04 -0.23085E-03 -0.94880E-05 744 0.220E-02 0.147E-02
DAV: 8 -0.104742593361E+04 -0.50937E-05 -0.89477E-06 582 0.623E-03
118 F= -.10474259E+04 E0= -.10474432E+04 d E =-.267228E-01
curvature: -6.05 expect dE=-0.412E+00 dE for cont linesearch -0.291E-05
trial: gam= 0.60290 g(F)= 0.680E-01 g(S)= 0.000E+00 ort = 0.962E-03 (trialstep = 0.462E+00)
search vector abs. value= 0.769E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104743144320E+04 -0.55147E-02 -0.10172E+01 732 0.587E+00 0.786E-01
DAV: 2 -0.104746197809E+04 -0.30535E-01 -0.36884E-01 861 0.792E-01 0.158E+00
DAV: 3 -0.104744800716E+04 0.13971E-01 -0.24507E-01 843 0.186E-01 0.748E-01
DAV: 4 -0.104744726228E+04 0.74488E-03 -0.39765E-03 762 0.134E-01 0.286E-01
DAV: 5 -0.104744728819E+04 -0.25913E-04 -0.41016E-03 879 0.117E-01 0.289E-01
DAV: 6 -0.104744719284E+04 0.95352E-04 -0.12489E-03 780 0.637E-02 0.201E-01
DAV: 7 -0.104744710994E+04 0.82896E-04 -0.30741E-04 762 0.332E-02 0.811E-02
DAV: 8 -0.104744712077E+04 -0.10827E-04 -0.45024E-05 573 0.146E-02 0.315E-02
DAV: 9 -0.104744712092E+04 -0.14923E-06 -0.12871E-05 564 0.882E-03
119 F= -.10474471E+04 E0= -.10474644E+04 d E =-.211873E-01
trial-energy change: -0.021187 1 .order -0.021164 -0.031724 -0.010605
step: 0.6946(harm= 0.6946) dis= 0.02050 next Energy= -1047.449761 (dE=-0.238E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104744584448E+04 0.12763E-02 -0.25650E+00 732 0.295E+00 0.397E-01
DAV: 2 -0.104745447532E+04 -0.86308E-02 -0.10626E-01 861 0.399E-01 0.103E+00
DAV: 3 -0.104744919323E+04 0.52821E-02 -0.78729E-02 798 0.997E-02 0.417E-01
DAV: 4 -0.104744981765E+04 -0.62441E-03 -0.11171E-03 753 0.747E-02 0.138E-01
DAV: 5 -0.104744978318E+04 0.34467E-04 -0.11140E-03 879 0.632E-02 0.102E-01
DAV: 6 -0.104744976223E+04 0.20954E-04 -0.23099E-04 780 0.299E-02 0.247E-02
DAV: 7 -0.104744977571E+04 -0.13482E-04 -0.47562E-05 798 0.133E-02 0.111E-02
DAV: 8 -0.104744977434E+04 0.13655E-05 -0.37416E-06 474 0.553E-03
120 F= -.10474498E+04 E0= -.10474671E+04 d E =-.238407E-01
curvature: -3.90 expect dE=-0.271E+00 dE for cont linesearch -0.129E-06
trial: gam= 1.07725 g(F)= 0.695E-01 g(S)= 0.000E+00 ort =-0.160E-03 (trialstep = 0.407E+00)
search vector abs. value= 0.962E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104745530230E+04 -0.55266E-02 -0.97930E+00 732 0.576E+00 0.757E-01
DAV: 2 -0.104748034616E+04 -0.25044E-01 -0.30367E-01 852 0.761E-01 0.140E+00
DAV: 3 -0.104747254410E+04 0.78021E-02 -0.22185E-01 834 0.171E-01 0.748E-01
DAV: 4 -0.104747073765E+04 0.18064E-02 -0.35086E-03 762 0.123E-01 0.390E-01
DAV: 5 -0.104747093889E+04 -0.20124E-03 -0.52464E-03 879 0.123E-01 0.511E-01
DAV: 6 -0.104747018973E+04 0.74916E-03 -0.22665E-03 771 0.761E-02 0.240E-01
DAV: 7 -0.104747025872E+04 -0.68991E-04 -0.33784E-04 762 0.392E-02 0.318E-02
DAV: 8 -0.104747030957E+04 -0.50848E-04 -0.45164E-05 798 0.135E-02 0.559E-02
DAV: 9 -0.104747028816E+04 0.21410E-04 -0.79811E-06 618 0.748E-03 0.274E-02
DAV: 10 -0.104747028850E+04 -0.34069E-06 -0.85620E-06 519 0.671E-03
121 F= -.10474703E+04 E0= -.10474877E+04 d E =-.205142E-01
trial-energy change: -0.020514 1 .order -0.020532 -0.028218 -0.012846
step: 0.7471(harm= 0.7471) dis= 0.02503 next Energy= -1047.475674 (dE=-0.259E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104746509672E+04 0.51914E-02 -0.68360E+00 732 0.481E+00 0.637E-01
DAV: 2 -0.104748413602E+04 -0.19039E-01 -0.23310E-01 861 0.638E-01 0.133E+00
DAV: 3 -0.104747614398E+04 0.79920E-02 -0.17114E-01 825 0.149E-01 0.651E-01
DAV: 4 -0.104747566155E+04 0.48243E-03 -0.25701E-03 762 0.108E-01 0.277E-01
DAV: 5 -0.104747567863E+04 -0.17083E-04 -0.31544E-03 879 0.101E-01 0.305E-01
DAV: 6 -0.104747542365E+04 0.25498E-03 -0.10010E-03 771 0.558E-02 0.126E-01
DAV: 7 -0.104747548211E+04 -0.58459E-04 -0.17276E-04 762 0.277E-02 0.363E-02
DAV: 8 -0.104747548713E+04 -0.50221E-05 -0.19874E-05 573 0.103E-02
122 F= -.10474755E+04 E0= -.10474929E+04 d E =-.257128E-01
curvature: -5.18 expect dE=-0.360E+00 dE for cont linesearch -0.554E-05
trial: gam= 1.00156 g(F)= 0.695E-01 g(S)= 0.000E+00 ort =-0.101E-02 (trialstep = 0.443E+00)
search vector abs. value= 0.103E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104747989892E+04 -0.44168E-02 -0.11427E+01 732 0.620E+00 0.810E-01
DAV: 2 -0.104750687984E+04 -0.26981E-01 -0.24390E-01 852 0.824E-01 0.653E-01
DAV: 3 -0.104749879690E+04 0.80829E-02 0.12530E-03 825 0.155E-01 0.514E-01
DAV: 4 -0.104750959260E+04 -0.10796E-01 -0.19473E-01 897 0.144E-01 0.156E+00
DAV: 5 -0.104749504111E+04 0.14551E-01 -0.57647E-03 762 0.132E-01 0.661E-01
DAV: 6 -0.104749750652E+04 -0.24654E-02 -0.24114E-02 897 0.110E-01 0.518E-01
DAV: 7 -0.104749724872E+04 0.25780E-03 -0.18491E-03 762 0.747E-02 0.667E-02
DAV: 8 -0.104749751754E+04 -0.26882E-03 -0.15047E-04 762 0.207E-02 0.124E-01
DAV: 9 -0.104749747211E+04 0.45431E-04 -0.23653E-05 645 0.955E-03 0.119E-01
DAV: 10 -0.104749741073E+04 0.61377E-04 -0.15531E-05 618 0.839E-03 0.735E-02
DAV: 11 -0.104749741148E+04 -0.74871E-06 -0.10780E-05 555 0.622E-03
123 F= -.10474974E+04 E0= -.10475148E+04 d E =-.219243E-01
trial-energy change: -0.021924 1 .order -0.021749 -0.030319 -0.013180
step: 0.7509(harm= 0.7829) dis= 0.02852 next Energy= -1047.502061 (dE=-0.266E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104749383844E+04 0.35723E-02 -0.55433E+00 732 0.432E+00 0.554E-01
DAV: 2 -0.104750733906E+04 -0.13501E-01 -0.11627E-01 852 0.569E-01 0.707E-01
DAV: 3 -0.104750356756E+04 0.37715E-02 -0.13784E-02 843 0.124E-01 0.633E-01
DAV: 4 -0.104750278675E+04 0.78081E-03 -0.79052E-03 789 0.987E-02 0.397E-01
DAV: 5 -0.104750296089E+04 -0.17414E-03 -0.26609E-03 771 0.101E-01 0.443E-01
DAV: 6 -0.104750199863E+04 0.96226E-03 -0.84678E-04 762 0.583E-02 0.638E-02
DAV: 7 -0.104750235239E+04 -0.35376E-03 -0.23007E-04 780 0.331E-02 0.528E-02
DAV: 8 -0.104750234799E+04 0.44034E-05 -0.20818E-05 663 0.112E-02
124 F= -.10475023E+04 E0= -.10475198E+04 d E =-.268609E-01
curvature: -5.85 expect dE=-0.344E+00 dE for cont linesearch -0.188E-04
trial: gam= 0.80463 g(F)= 0.588E-01 g(S)= 0.000E+00 ort = 0.182E-02 (trialstep = 0.504E+00)
search vector abs. value= 0.730E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104750719046E+04 -0.48381E-02 -0.10892E+01 732 0.607E+00 0.811E-01
DAV: 2 -0.104754514541E+04 -0.37955E-01 -0.47394E-01 861 0.815E-01 0.172E+00
DAV: 3 -0.104752290432E+04 0.22241E-01 -0.23891E-01 843 0.201E-01 0.651E-01
DAV: 4 -0.104752397695E+04 -0.10726E-02 -0.40015E-03 762 0.132E-01 0.242E-01
DAV: 5 -0.104752375485E+04 0.22209E-03 -0.35430E-03 879 0.111E-01 0.912E-02
DAV: 6 -0.104752379507E+04 -0.40218E-04 -0.63646E-04 834 0.496E-02 0.683E-02
DAV: 7 -0.104752379184E+04 0.32296E-05 -0.15921E-04 816 0.243E-02 0.464E-02
DAV: 8 -0.104752378173E+04 0.10115E-04 -0.22581E-05 546 0.114E-02 0.285E-02
DAV: 9 -0.104752378430E+04 -0.25743E-05 -0.27068E-05 663 0.109E-02
125 F= -.10475238E+04 E0= -.10475412E+04 d E =-.214363E-01
trial-energy change: -0.021436 1 .order -0.021534 -0.030410 -0.012658
step: 0.8858(harm= 0.8637) dis= 0.02998 next Energy= -1047.528532 (dE=-0.262E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104751879874E+04 0.49830E-02 -0.62362E+00 732 0.459E+00 0.610E-01
DAV: 2 -0.104754112607E+04 -0.22327E-01 -0.27610E-01 861 0.616E-01 0.156E+00
DAV: 3 -0.104752684289E+04 0.14283E-01 -0.18015E-01 834 0.157E-01 0.542E-01
DAV: 4 -0.104752844829E+04 -0.16054E-02 -0.24262E-03 762 0.107E-01 0.206E-01
DAV: 5 -0.104752832391E+04 0.12438E-03 -0.24149E-03 870 0.921E-02 0.147E-01
DAV: 6 -0.104752827752E+04 0.46387E-04 -0.50948E-04 816 0.439E-02 0.711E-02
DAV: 7 -0.104752828936E+04 -0.11840E-04 -0.11443E-04 789 0.210E-02 0.326E-02
DAV: 8 -0.104752828493E+04 0.44324E-05 -0.11710E-05 555 0.864E-03
126 F= -.10475283E+04 E0= -.10475459E+04 d E =-.259369E-01
curvature: -5.21 expect dE=-0.337E+00 dE for cont linesearch -0.211E-04
trial: gam= 1.15918 g(F)= 0.647E-01 g(S)= 0.000E+00 ort =-0.172E-02 (trialstep = 0.407E+00)
search vector abs. value= 0.104E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104753201502E+04 -0.37257E-02 -0.98199E+00 732 0.575E+00 0.720E-01
DAV: 2 -0.104754877033E+04 -0.16755E-01 -0.19611E-01 861 0.734E-01 0.418E-01
DAV: 3 -0.104754929176E+04 -0.52143E-03 -0.53594E-03 906 0.133E-01 0.589E-01
DAV: 4 -0.104754757516E+04 0.17166E-02 -0.37735E-03 825 0.847E-02 0.495E-01
DAV: 5 -0.104754698250E+04 0.59267E-03 -0.31287E-03 771 0.115E-01 0.214E-01
DAV: 6 -0.104754698720E+04 -0.47024E-05 -0.67539E-04 780 0.500E-02 0.428E-02
DAV: 7 -0.104754700022E+04 -0.13018E-04 -0.13648E-04 834 0.254E-02 0.204E-02
DAV: 8 -0.104754699763E+04 0.25849E-05 -0.21078E-05 672 0.928E-03
127 F= -.10475470E+04 E0= -.10475644E+04 d E =-.187127E-01
trial-energy change: -0.018713 1 .order -0.018631 -0.025527 -0.011736
step: 0.7323(harm= 0.7531) dis= 0.03048 next Energy= -1047.551733 (dE=-0.234E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104754232506E+04 0.46752E-02 -0.62820E+00 732 0.460E+00 0.575E-01
DAV: 2 -0.104755310031E+04 -0.10775E-01 -0.12553E-01 861 0.587E-01 0.353E-01
DAV: 3 -0.104755491502E+04 -0.18147E-02 -0.48342E-03 906 0.113E-01 0.635E-01
DAV: 4 -0.104755157168E+04 0.33433E-02 -0.30727E-03 807 0.774E-02 0.246E-01
DAV: 5 -0.104755190536E+04 -0.33368E-03 -0.18386E-03 762 0.899E-02 0.684E-02
DAV: 6 -0.104755190968E+04 -0.43249E-05 -0.37180E-04 870 0.351E-02 0.519E-02
DAV: 7 -0.104755189959E+04 0.10094E-04 -0.85046E-05 789 0.200E-02 0.306E-02
DAV: 8 -0.104755189594E+04 0.36519E-05 -0.16111E-05 591 0.876E-03
128 F= -.10475519E+04 E0= -.10475692E+04 d E =-.236110E-01
curvature: -6.23 expect dE=-0.355E+00 dE for cont linesearch -0.107E-04
trial: gam= 0.78320 g(F)= 0.569E-01 g(S)= 0.000E+00 ort = 0.134E-02 (trialstep = 0.472E+00)
search vector abs. value= 0.698E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104755550304E+04 -0.36035E-02 -0.89804E+00 732 0.550E+00 0.723E-01
DAV: 2 -0.104757465276E+04 -0.19150E-01 -0.19156E-01 852 0.734E-01 0.750E-01
DAV: 3 -0.104757609232E+04 -0.14396E-02 -0.12891E-01 888 0.161E-01 0.122E+00
DAV: 4 -0.104756855278E+04 0.75395E-02 -0.93715E-02 843 0.129E-01 0.406E-01
DAV: 5 -0.104756980900E+04 -0.12562E-02 -0.39963E-03 771 0.129E-01 0.321E-01
DAV: 6 -0.104756924803E+04 0.56096E-03 -0.82778E-04 816 0.618E-02 0.519E-02
DAV: 7 -0.104756942927E+04 -0.18123E-03 -0.30118E-04 780 0.365E-02 0.269E-02
DAV: 8 -0.104756943142E+04 -0.21520E-05 -0.28012E-05 735 0.122E-02
129 F= -.10475694E+04 E0= -.10475868E+04 d E =-.175355E-01
trial-energy change: -0.017535 1 .order -0.017451 -0.027343 -0.007558
step: 0.6461(harm= 0.6522) dis= 0.02244 next Energy= -1047.570830 (dE=-0.189E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104756901122E+04 0.41805E-03 -0.12248E+00 732 0.203E+00 0.268E-01
DAV: 2 -0.104757159527E+04 -0.25841E-02 -0.26127E-02 861 0.271E-01 0.333E-01
DAV: 3 -0.104757206720E+04 -0.47193E-03 -0.20452E-03 879 0.601E-02 0.532E-01
DAV: 4 -0.104757061955E+04 0.14476E-02 -0.95538E-04 780 0.528E-02 0.106E-01
DAV: 5 -0.104757091448E+04 -0.29493E-03 -0.60544E-04 798 0.498E-02 0.344E-02
DAV: 6 -0.104757091318E+04 0.13035E-05 -0.10778E-04 924 0.206E-02 0.178E-02
DAV: 7 -0.104757091355E+04 -0.37599E-06 -0.37758E-05 780 0.132E-02
130 F= -.10475709E+04 E0= -.10475882E+04 d E =-.190176E-01
curvature: -3.93 expect dE=-0.177E+00 dE for cont linesearch -0.690E-05
trial: gam= 0.81319 g(F)= 0.452E-01 g(S)= 0.000E+00 ort = 0.111E-02 (trialstep = 0.507E+00)
search vector abs. value= 0.509E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104757587122E+04 -0.49580E-02 -0.73221E+00 732 0.496E+00 0.697E-01
DAV: 2 -0.104760674831E+04 -0.30877E-01 -0.39709E-01 852 0.672E-01 0.169E+00
DAV: 3 -0.104758561173E+04 0.21137E-01 -0.21067E-01 843 0.180E-01 0.572E-01
DAV: 4 -0.104758711643E+04 -0.15047E-02 -0.32807E-03 762 0.123E-01 0.205E-01
DAV: 5 -0.104758698554E+04 0.13089E-03 -0.26258E-03 879 0.967E-02 0.878E-02
DAV: 6 -0.104758698046E+04 0.50790E-05 -0.43255E-04 906 0.437E-02 0.363E-02
DAV: 7 -0.104758699381E+04 -0.13347E-04 -0.14421E-04 852 0.225E-02 0.328E-02
DAV: 8 -0.104758698572E+04 0.80905E-05 -0.13586E-05 483 0.104E-02
131 F= -.10475870E+04 E0= -.10476045E+04 d E =-.160722E-01
trial-energy change: -0.016072 1 .order -0.016089 -0.023353 -0.008825
step: 0.8146(harm= 0.8146) dis= 0.02450 next Energy= -1047.589683 (dE=-0.188E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104758565666E+04 0.13372E-02 -0.27044E+00 732 0.301E+00 0.432E-01
DAV: 2 -0.104759984050E+04 -0.14184E-01 -0.17140E-01 852 0.413E-01 0.144E+00
DAV: 3 -0.104758784049E+04 0.12000E-01 -0.11922E-01 816 0.124E-01 0.368E-01
DAV: 4 -0.104758980838E+04 -0.19679E-02 -0.14104E-03 762 0.813E-02 0.132E-01
DAV: 5 -0.104758973660E+04 0.71784E-04 -0.11235E-03 879 0.641E-02 0.475E-02
DAV: 6 -0.104758973911E+04 -0.25132E-05 -0.20002E-04 870 0.298E-02 0.276E-02
DAV: 7 -0.104758974033E+04 -0.12184E-05 -0.58826E-05 834 0.142E-02
132 F= -.10475897E+04 E0= -.10476074E+04 d E =-.188268E-01
curvature: -4.50 expect dE=-0.206E+00 dE for cont linesearch -0.158E-06
trial: gam= 1.01547 g(F)= 0.457E-01 g(S)= 0.000E+00 ort = 0.134E-03 (trialstep = 0.507E+00)
search vector abs. value= 0.571E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104759167849E+04 -0.19394E-02 -0.87348E+00 732 0.543E+00 0.700E-01
DAV: 2 -0.104760986402E+04 -0.18186E-01 -0.18406E-01 852 0.713E-01 0.696E-01
DAV: 3 -0.104761264281E+04 -0.27788E-02 -0.12028E-01 897 0.157E-01 0.128E+00
DAV: 4 -0.104760436011E+04 0.82827E-02 -0.93060E-02 834 0.125E-01 0.386E-01
DAV: 5 -0.104760563864E+04 -0.12785E-02 -0.33257E-03 762 0.124E-01 0.232E-01
DAV: 6 -0.104760537678E+04 0.26186E-03 -0.76341E-04 816 0.532E-02 0.451E-02
DAV: 7 -0.104760546787E+04 -0.91087E-04 -0.20598E-04 789 0.302E-02 0.225E-02
DAV: 8 -0.104760546901E+04 -0.11465E-05 -0.21058E-05 690 0.101E-02
133 F= -.10476055E+04 E0= -.10476232E+04 d E =-.157287E-01
trial-energy change: -0.015729 1 .order -0.015600 -0.023239 -0.007962
step: 0.7524(harm= 0.7708) dis= 0.02452 next Energy= -1047.607414 (dE=-0.177E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104760434369E+04 0.11242E-02 -0.20556E+00 732 0.263E+00 0.340E-01
DAV: 2 -0.104760875041E+04 -0.44067E-02 -0.43405E-02 852 0.347E-01 0.422E-01
DAV: 3 -0.104760937095E+04 -0.62055E-03 -0.32120E-03 870 0.773E-02 0.666E-01
DAV: 4 -0.104760718143E+04 0.21895E-02 -0.14874E-03 789 0.646E-02 0.144E-01
DAV: 5 -0.104760759309E+04 -0.41166E-03 -0.85699E-04 762 0.612E-02 0.623E-02
DAV: 6 -0.104760758234E+04 0.10747E-04 -0.16973E-04 915 0.243E-02 0.227E-02
DAV: 7 -0.104760758653E+04 -0.41868E-05 -0.45572E-05 753 0.145E-02
134 F= -.10476076E+04 E0= -.10476253E+04 d E =-.178462E-01
curvature: -4.77 expect dE=-0.208E+00 dE for cont linesearch -0.145E-04
trial: gam= 0.92160 g(F)= 0.436E-01 g(S)= 0.000E+00 ort = 0.132E-02 (trialstep = 0.556E+00)
search vector abs. value= 0.531E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104760524998E+04 0.23324E-02 -0.10068E+01 732 0.584E+00 0.792E-01
DAV: 2 -0.104763058032E+04 -0.25330E-01 -0.23028E-01 861 0.794E-01 0.548E-01
DAV: 3 -0.104762432856E+04 0.62518E-02 -0.49513E-03 852 0.153E-01 0.595E-01
DAV: 4 -0.104762200625E+04 0.23223E-02 -0.53108E-03 870 0.873E-02 0.449E-01
DAV: 5 -0.104762152598E+04 0.48027E-03 -0.20458E-03 780 0.970E-02 0.321E-01
DAV: 6 -0.104762112644E+04 0.39953E-03 -0.16565E-03 879 0.733E-02 0.724E-02
DAV: 7 -0.104762146219E+04 -0.33574E-03 -0.44346E-04 789 0.423E-02 0.168E-01
DAV: 8 -0.104762130602E+04 0.15617E-03 -0.77130E-05 807 0.189E-02 0.656E-02
DAV: 9 -0.104762130967E+04 -0.36547E-05 -0.21988E-05 663 0.924E-03
135 F= -.10476213E+04 E0= -.10476391E+04 d E =-.137231E-01
trial-energy change: -0.013723 1 .order -0.013846 -0.024929 -0.002763
step: 0.6279(harm= 0.6252) dis= 0.02049 next Energy= -1047.621488 (dE=-0.139E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104762122821E+04 0.77804E-04 -0.16910E-01 744 0.757E-01 0.105E-01
DAV: 2 -0.104762201177E+04 -0.78356E-03 -0.40014E-03 879 0.105E-01 0.307E-01
DAV: 3 -0.104762142058E+04 0.59120E-03 -0.45424E-04 798 0.301E-02 0.909E-02
DAV: 4 -0.104762150403E+04 -0.83452E-04 -0.86845E-05 699 0.197E-02 0.332E-02
DAV: 5 -0.104762149854E+04 0.54845E-05 -0.69986E-05 879 0.168E-02
136 F= -.10476215E+04 E0= -.10476392E+04 d E =-.139120E-01
curvature: -3.69 expect dE=-0.127E+00 dE for cont linesearch -0.659E-05
trial: gam= 0.83183 g(F)= 0.344E-01 g(S)= 0.000E+00 ort =-0.973E-03 (trialstep = 0.570E+00)
search vector abs. value= 0.400E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104762217865E+04 -0.67462E-03 -0.77329E+00 732 0.510E+00 0.636E-01
DAV: 2 -0.104763954937E+04 -0.17371E-01 -0.18548E-01 861 0.668E-01 0.101E+00
DAV: 3 -0.104763830824E+04 0.12411E-02 -0.59884E-02 897 0.142E-01 0.669E-01
DAV: 4 -0.104763489692E+04 0.34113E-02 -0.37761E-03 789 0.105E-01 0.371E-01
DAV: 5 -0.104763530542E+04 -0.40850E-03 -0.45040E-03 888 0.110E-01 0.527E-01
DAV: 6 -0.104763428303E+04 0.10224E-02 -0.16156E-03 771 0.646E-02 0.130E-01
DAV: 7 -0.104763445814E+04 -0.17511E-03 -0.22068E-04 762 0.325E-02 0.470E-02
DAV: 8 -0.104763445191E+04 0.62283E-05 -0.39215E-05 834 0.114E-02
137 F= -.10476345E+04 E0= -.10476522E+04 d E =-.129534E-01
trial-energy change: -0.012953 1 .order -0.012745 -0.019177 -0.006313
step: 0.8160(harm= 0.8501) dis= 0.02445 next Energy= -1047.635828 (dE=-0.143E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104763362578E+04 0.83236E-03 -0.14355E+00 732 0.220E+00 0.277E-01
DAV: 2 -0.104763716109E+04 -0.35353E-02 -0.30571E-02 861 0.289E-01 0.509E-01
DAV: 3 -0.104763656363E+04 0.59746E-03 -0.20802E-03 861 0.630E-02 0.374E-01
DAV: 4 -0.104763588419E+04 0.67944E-03 -0.65907E-04 771 0.499E-02 0.103E-01
DAV: 5 -0.104763593834E+04 -0.54153E-04 -0.68621E-04 870 0.487E-02 0.889E-02
DAV: 6 -0.104763592007E+04 0.18274E-04 -0.13727E-04 798 0.215E-02 0.176E-02
DAV: 7 -0.104763592296E+04 -0.28918E-05 -0.32722E-05 753 0.120E-02
138 F= -.10476359E+04 E0= -.10476536E+04 d E =-.144244E-01
curvature: -4.98 expect dE=-0.182E+00 dE for cont linesearch -0.140E-04
trial: gam= 0.99961 g(F)= 0.366E-01 g(S)= 0.000E+00 ort = 0.106E-02 (trialstep = 0.565E+00)
search vector abs. value= 0.438E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104763627533E+04 -0.35526E-03 -0.83284E+00 732 0.530E+00 0.675E-01
DAV: 2 -0.104765417091E+04 -0.17896E-01 -0.18574E-01 852 0.691E-01 0.968E-01
DAV: 3 -0.104765417076E+04 0.14847E-06 -0.41543E-02 933 0.148E-01 0.654E-01
DAV: 4 -0.104765010813E+04 0.40626E-02 -0.42448E-03 807 0.110E-01 0.430E-01
DAV: 5 -0.104765093910E+04 -0.83097E-03 -0.56795E-03 879 0.117E-01 0.701E-01
DAV: 6 -0.104764897592E+04 0.19632E-02 -0.23215E-03 798 0.757E-02 0.165E-01
DAV: 7 -0.104764933055E+04 -0.35463E-03 -0.31553E-04 771 0.370E-02 0.111E-01
DAV: 8 -0.104764926666E+04 0.63882E-04 -0.63681E-05 888 0.152E-02 0.557E-02
DAV: 9 -0.104764926257E+04 0.40969E-05 -0.84730E-06 537 0.728E-03
139 F= -.10476493E+04 E0= -.10476670E+04 d E =-.133396E-01
trial-energy change: -0.013340 1 .order -0.013348 -0.021279 -0.005417
step: 0.7581(harm= 0.7581) dis= 0.02502 next Energy= -1047.650196 (dE=-0.143E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104764867181E+04 0.59485E-03 -0.97226E-01 732 0.181E+00 0.230E-01
DAV: 2 -0.104765071026E+04 -0.20385E-02 -0.20316E-02 852 0.237E-01 0.306E-01
DAV: 3 -0.104765105172E+04 -0.34145E-03 -0.14327E-03 906 0.516E-02 0.385E-01
DAV: 4 -0.104765009250E+04 0.95922E-03 -0.62567E-04 798 0.433E-02 0.812E-02
DAV: 5 -0.104765019775E+04 -0.10525E-03 -0.51075E-04 843 0.422E-02 0.762E-02
DAV: 6 -0.104765018386E+04 0.13892E-04 -0.95578E-05 816 0.185E-02 0.153E-02
DAV: 7 -0.104765018518E+04 -0.13229E-05 -0.29261E-05 726 0.117E-02
140 F= -.10476502E+04 E0= -.10476678E+04 d E =-.142622E-01
curvature: -4.41 expect dE=-0.166E+00 dE for cont linesearch -0.130E-06
trial: gam= 1.08359 g(F)= 0.376E-01 g(S)= 0.000E+00 ort = 0.114E-03 (trialstep = 0.479E+00)
search vector abs. value= 0.553E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104764943694E+04 0.74692E-03 -0.79112E+00 732 0.516E+00 0.663E-01
DAV: 2 -0.104766787557E+04 -0.18439E-01 -0.17101E-01 843 0.681E-01 0.683E-01
DAV: 3 -0.104766689560E+04 0.97997E-03 -0.57730E-02 924 0.150E-01 0.106E+00
DAV: 4 -0.104766232689E+04 0.45687E-02 -0.46198E-02 843 0.114E-01 0.455E-01
DAV: 5 -0.104766256008E+04 -0.23319E-03 -0.35744E-03 807 0.118E-01 0.408E-01
DAV: 6 -0.104766179981E+04 0.76028E-03 -0.88926E-04 798 0.586E-02 0.702E-02
DAV: 7 -0.104766195162E+04 -0.15182E-03 -0.20795E-04 798 0.307E-02 0.211E-02
DAV: 8 -0.104766195101E+04 0.61605E-06 -0.19755E-05 672 0.101E-02
141 F= -.10476620E+04 E0= -.10476796E+04 d E =-.117658E-01
trial-energy change: -0.011766 1 .order -0.011737 -0.018067 -0.005408
step: 0.6836(harm= 0.6836) dis= 0.02659 next Energy= -1047.663077 (dE=-0.129E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104766084410E+04 0.11075E-02 -0.14459E+00 732 0.220E+00 0.284E-01
DAV: 2 -0.104766442698E+04 -0.35829E-02 -0.31306E-02 852 0.292E-01 0.438E-01
DAV: 3 -0.104766412088E+04 0.30611E-03 -0.23909E-03 870 0.654E-02 0.492E-01
DAV: 4 -0.104766303324E+04 0.10876E-02 -0.83775E-04 780 0.516E-02 0.114E-01
DAV: 5 -0.104766315436E+04 -0.12113E-03 -0.62523E-04 816 0.501E-02 0.690E-02
DAV: 6 -0.104766313430E+04 0.20065E-04 -0.11938E-04 888 0.209E-02 0.201E-02
DAV: 7 -0.104766313738E+04 -0.30823E-05 -0.33814E-05 744 0.127E-02
142 F= -.10476631E+04 E0= -.10476807E+04 d E =-.129522E-01
curvature: -5.01 expect dE=-0.154E+00 dE for cont linesearch -0.697E-06
trial: gam= 0.78955 g(F)= 0.308E-01 g(S)= 0.000E+00 ort = 0.277E-03 (trialstep = 0.520E+00)
search vector abs. value= 0.376E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104766443908E+04 -0.13048E-02 -0.59991E+00 732 0.450E+00 0.578E-01
DAV: 2 -0.104767814804E+04 -0.13709E-01 -0.13182E-01 852 0.590E-01 0.931E-01
DAV: 3 -0.104767728807E+04 0.85997E-03 -0.21997E-02 906 0.125E-01 0.652E-01
DAV: 4 -0.104767405411E+04 0.32340E-02 -0.45190E-03 798 0.981E-02 0.293E-01
DAV: 5 -0.104767446933E+04 -0.41522E-03 -0.35588E-03 888 0.102E-01 0.424E-01
DAV: 6 -0.104767376662E+04 0.70271E-03 -0.10007E-03 789 0.514E-02 0.813E-02
DAV: 7 -0.104767386356E+04 -0.96940E-04 -0.14163E-04 771 0.255E-02 0.202E-02
DAV: 8 -0.104767386342E+04 0.13386E-06 -0.18056E-05 636 0.835E-03
143 F= -.10476739E+04 E0= -.10476914E+04 d E =-.107260E-01
trial-energy change: -0.010726 1 .order -0.010700 -0.016150 -0.005251
step: 0.7704(harm= 0.7704) dis= 0.02574 next Energy= -1047.675102 (dE=-0.120E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104767298271E+04 0.88084E-03 -0.13939E+00 732 0.217E+00 0.279E-01
DAV: 2 -0.104767621226E+04 -0.32296E-02 -0.29250E-02 852 0.285E-01 0.456E-01
DAV: 3 -0.104767609906E+04 0.11321E-03 -0.20377E-03 879 0.610E-02 0.410E-01
DAV: 4 -0.104767511717E+04 0.98188E-03 -0.77343E-04 798 0.506E-02 0.997E-02
DAV: 5 -0.104767519546E+04 -0.78288E-04 -0.72422E-04 861 0.501E-02 0.900E-02
DAV: 6 -0.104767517408E+04 0.21385E-04 -0.13816E-04 816 0.214E-02 0.179E-02
DAV: 7 -0.104767517597E+04 -0.18968E-05 -0.31883E-05 753 0.115E-02
144 F= -.10476752E+04 E0= -.10476927E+04 d E =-.120386E-01
curvature: -4.66 expect dE=-0.127E+00 dE for cont linesearch -0.175E-05
trial: gam= 0.87990 g(F)= 0.274E-01 g(S)= 0.000E+00 ort = 0.376E-03 (trialstep = 0.570E+00)
search vector abs. value= 0.319E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104767582136E+04 -0.64729E-03 -0.60873E+00 732 0.453E+00 0.583E-01
DAV: 2 -0.104769276687E+04 -0.16946E-01 -0.17707E-01 852 0.598E-01 0.126E+00
DAV: 3 -0.104768670747E+04 0.60594E-02 -0.86551E-02 870 0.133E-01 0.594E-01
DAV: 4 -0.104768531989E+04 0.13876E-02 -0.32228E-03 789 0.103E-01 0.236E-01
DAV: 5 -0.104768528694E+04 0.32953E-04 -0.28907E-03 870 0.963E-02 0.222E-01
DAV: 6 -0.104768512594E+04 0.16099E-03 -0.63305E-04 825 0.454E-02 0.590E-02
DAV: 7 -0.104768514541E+04 -0.19468E-04 -0.12379E-04 807 0.218E-02 0.266E-02
DAV: 8 -0.104768514136E+04 0.40536E-05 -0.12025E-05 609 0.819E-03
145 F= -.10476851E+04 E0= -.10477027E+04 d E =-.996539E-02
trial-energy change: -0.009965 1 .order -0.009948 -0.015782 -0.004114
step: 0.7710(harm= 0.7710) dis= 0.02443 next Energy= -1047.685849 (dE=-0.107E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104768473480E+04 0.41061E-03 -0.75828E-01 732 0.160E+00 0.206E-01
DAV: 2 -0.104768671137E+04 -0.19766E-02 -0.16006E-02 852 0.211E-01 0.408E-01
DAV: 3 -0.104768622722E+04 0.48415E-03 -0.11497E-03 861 0.466E-02 0.271E-01
DAV: 4 -0.104768589576E+04 0.33145E-03 -0.36066E-04 753 0.376E-02 0.697E-02
DAV: 5 -0.104768590840E+04 -0.12633E-04 -0.38957E-04 870 0.364E-02 0.469E-02
DAV: 6 -0.104768590292E+04 0.54827E-05 -0.69702E-05 816 0.160E-02
146 F= -.10476859E+04 E0= -.10477035E+04 d E =-.107269E-01
curvature: -4.44 expect dE=-0.112E+00 dE for cont linesearch -0.311E-06
trial: gam= 0.92376 g(F)= 0.253E-01 g(S)= 0.000E+00 ort = 0.149E-03 (trialstep = 0.610E+00)
search vector abs. value= 0.298E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104768523471E+04 0.67369E-03 -0.70841E+00 732 0.489E+00 0.684E-01
DAV: 2 -0.104770489519E+04 -0.19660E-01 -0.17059E-01 861 0.679E-01 0.408E-01
DAV: 3 -0.104770302667E+04 0.18685E-02 -0.58578E-03 888 0.141E-01 0.264E-01
DAV: 4 -0.104770113499E+04 0.18917E-02 -0.44466E-03 879 0.161E-01 0.223E-01
DAV: 5 -0.104770060627E+04 0.52872E-03 -0.17636E-03 861 0.709E-02 0.253E-01
DAV: 6 -0.104770112313E+04 -0.51686E-03 -0.13081E-04 816 0.186E-02 0.234E-01
DAV: 7 -0.104770201560E+04 -0.89246E-03 -0.19632E-03 933 0.634E-02 0.192E-01
DAV: 8 -0.104770176718E+04 0.24841E-03 -0.11151E-03 861 0.703E-02 0.164E-01
DAV: 9 -0.104770203020E+04 -0.26302E-03 -0.60135E-04 798 0.468E-02 0.805E-02
DAV: 10 -0.104770210249E+04 -0.72291E-04 -0.25615E-04 960 0.329E-02 0.560E-02
DAV: 11 -0.104770213336E+04 -0.30873E-04 -0.65019E-05 780 0.148E-02 0.266E-02
DAV: 12 -0.104770212417E+04 0.91904E-05 -0.12244E-05 645 0.841E-03
147 F= -.10477021E+04 E0= -.10477165E+04 d E =-.162213E-01
trial-energy change: -0.016221 1 .order -0.010256 -0.015522 -0.004990
step: 0.6712(harm= 0.8993) dis= 0.02094 next Energy= -1047.702380 (dE=-0.165E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104770246091E+04 -0.32754E-03 -0.70892E-02 744 0.489E-01 0.638E-02
DAV: 2 -0.104770255858E+04 -0.97678E-04 -0.15346E-03 843 0.654E-02 0.609E-02
DAV: 3 -0.104770239963E+04 0.15896E-03 -0.10480E-04 726 0.144E-02 0.124E-01
DAV: 4 -0.104770254984E+04 -0.15021E-03 -0.15454E-04 663 0.165E-02 0.269E-02
DAV: 5 -0.104770257310E+04 -0.23263E-04 -0.68390E-05 744 0.156E-02 0.809E-03
DAV: 6 -0.104770257525E+04 -0.21479E-05 -0.95511E-06 483 0.615E-03
148 F= -.10477026E+04 E0= -.10477168E+04 d E =-.166723E-01
curvature: -1.99 expect dE=-0.461E-01 dE for cont linesearch -0.266E-03
ZBRENT: increasing intervall
opt : 0.7933 next Energy= -1047.703117 (dE=-0.172E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104770269353E+04 -0.12043E-03 -0.28362E-01 732 0.978E-01 0.127E-01
DAV: 2 -0.104770309641E+04 -0.40289E-03 -0.60769E-03 843 0.130E-01 0.117E-01
DAV: 3 -0.104770245808E+04 0.63833E-03 -0.43482E-04 897 0.290E-02 0.243E-01
DAV: 4 -0.104770306049E+04 -0.60241E-03 -0.61842E-04 852 0.320E-02 0.527E-02
DAV: 5 -0.104770314454E+04 -0.84051E-04 -0.22651E-04 789 0.279E-02 0.172E-02
DAV: 6 -0.104770315331E+04 -0.87695E-05 -0.35323E-05 762 0.112E-02
149 F= -.10477032E+04 E0= -.10477174E+04 d E =-.172504E-01
curvature: -4.05 expect dE=-0.119E+00 dE for cont linesearch -0.104E-03
trial: gam= 1.03346 g(F)= 0.294E-01 g(S)= 0.000E+00 ort = 0.276E-02 (trialstep = 0.545E+00)
search vector abs. value= 0.353E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104770356436E+04 -0.41982E-03 -0.62839E+00 732 0.461E+00 0.661E-01
DAV: 2 -0.104772012691E+04 -0.16563E-01 -0.27598E-01 861 0.645E-01 0.163E+00
DAV: 3 -0.104771019612E+04 0.99308E-02 -0.24501E-01 816 0.184E-01 0.507E-01
DAV: 4 -0.104770929626E+04 0.89986E-03 -0.33746E-03 762 0.116E-01 0.442E-01
DAV: 5 -0.104770980027E+04 -0.50401E-03 -0.50083E-03 897 0.122E-01 0.797E-01
DAV: 6 -0.104770708919E+04 0.27111E-02 -0.20753E-03 789 0.716E-02 0.190E-01
DAV: 7 -0.104770742859E+04 -0.33939E-03 -0.75722E-04 825 0.407E-02 0.145E-01
DAV: 8 -0.104770744432E+04 -0.15729E-04 -0.11817E-04 762 0.202E-02 0.593E-02
DAV: 9 -0.104770743008E+04 0.14232E-04 -0.10381E-05 654 0.881E-03 0.371E-02
DAV: 10 -0.104770742232E+04 0.77615E-05 -0.71208E-06 609 0.924E-03
150 F= -.10477074E+04 E0= -.10477248E+04 d E =-.426901E-02
trial-energy change: -0.004269 1 .order -0.010797 -0.017607 -0.003987
step: 0.7050(harm= 0.7050) dis= 0.02382 next Energy= -1047.714534 (dE=-0.114E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104770731954E+04 0.11054E-03 -0.53845E-01 732 0.135E+00 0.248E-01
DAV: 2 -0.104771468465E+04 -0.73651E-02 -0.18947E-02 888 0.212E-01 0.550E-01
DAV: 3 -0.104770805836E+04 0.66263E-02 -0.44161E-03 843 0.770E-02 0.238E-01
DAV: 4 -0.104770880106E+04 -0.74270E-03 -0.17118E-03 852 0.485E-02 0.450E-01
DAV: 5 -0.104770791704E+04 0.88402E-03 -0.59475E-04 789 0.380E-02 0.705E-02
DAV: 6 -0.104770809057E+04 -0.17353E-03 -0.19717E-04 771 0.229E-02 0.109E-01
DAV: 7 -0.104770802744E+04 0.63129E-04 -0.50765E-05 654 0.122E-02 0.133E-02
DAV: 8 -0.104770803664E+04 -0.92038E-05 -0.91778E-06 519 0.585E-03
151 F= -.10477080E+04 E0= -.10477254E+04 d E =-.488333E-02
curvature: -3.86 expect dE=-0.137E+00 dE for cont linesearch -0.118E-05
trial: gam= 1.31589 g(F)= 0.356E-01 g(S)= 0.000E+00 ort = 0.328E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.648E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104771202032E+04 -0.39929E-02 -0.39188E+00 732 0.364E+00 0.635E-01
DAV: 2 -0.104776027689E+04 -0.48257E-01 -0.64926E-01 897 0.568E-01 0.146E+00
DAV: 3 -0.104771676438E+04 0.43513E-01 -0.42771E-02 852 0.189E-01 0.670E-01
DAV: 4 -0.104772006998E+04 -0.33056E-02 -0.11133E-02 879 0.114E-01 0.620E-01
DAV: 5 -0.104771707765E+04 0.29923E-02 -0.64375E-03 798 0.822E-02 0.237E-01
DAV: 6 -0.104771874296E+04 -0.16653E-02 -0.24968E-03 888 0.774E-02 0.651E-01
DAV: 7 -0.104771669149E+04 0.20515E-02 -0.96089E-04 798 0.513E-02 0.477E-02
DAV: 8 -0.104771701554E+04 -0.32405E-03 -0.16109E-04 771 0.185E-02 0.458E-02
DAV: 9 -0.104771702053E+04 -0.49858E-05 -0.11763E-05 555 0.824E-03
152 F= -.10477170E+04 E0= -.10477345E+04 d E =-.898389E-02
trial-energy change: -0.008984 1 .order -0.009058 -0.011340 -0.006776
step: 0.9865(harm= 0.7817) dis= 0.04508 next Energy= -1047.723536 (dE=-0.155E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104769577955E+04 0.21236E-01 -0.17862E+01 732 0.777E+00 0.109E+00
DAV: 2 -0.104776263770E+04 -0.66858E-01 -0.88409E-01 861 0.107E+00 0.171E+00
DAV: 3 -0.104772275359E+04 0.39884E-01 -0.20301E-01 861 0.271E-01 0.705E-01
DAV: 4 -0.104772098650E+04 0.17671E-02 -0.12174E-02 807 0.161E-01 0.406E-01
DAV: 5 -0.104772345212E+04 -0.24656E-02 -0.72305E-03 915 0.141E-01 0.524E-01
DAV: 6 -0.104772033713E+04 0.31150E-02 -0.56742E-03 816 0.768E-02 0.211E-01
DAV: 7 -0.104772041163E+04 -0.74499E-04 -0.98653E-04 897 0.484E-02 0.210E-01
DAV: 8 -0.104772031540E+04 0.96222E-04 -0.31587E-04 789 0.262E-02 0.841E-02
DAV: 9 -0.104772028902E+04 0.26382E-04 -0.35837E-05 600 0.128E-02 0.211E-02
DAV: 10 -0.104772028582E+04 0.32014E-05 -0.13877E-05 627 0.100E-02
153 F= -.10477203E+04 E0= -.10477377E+04 d E =-.122492E-01
curvature: -5.68 expect dE=-0.355E+00 dE for cont linesearch -0.110E-02
ZBRENT: interpolating
opt : 0.7563 next Energy= -1047.721577 (dE=-0.135E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104771908328E+04 0.12057E-02 -0.20957E+00 732 0.266E+00 0.549E-01
DAV: 2 -0.104772758950E+04 -0.85062E-02 -0.85874E-02 897 0.445E-01 0.321E-01
DAV: 3 -0.104772293011E+04 0.46594E-02 -0.84817E-03 888 0.177E-01 0.235E-01
DAV: 4 -0.104771665911E+04 0.62710E-02 -0.54283E-03 1014 0.286E-01 0.690E-02
DAV: 5 -0.104771611330E+04 0.54581E-03 -0.54115E-03 906 0.146E-01 0.853E-02
DAV: 6 -0.104771599492E+04 0.11839E-03 -0.88360E-04 870 0.535E-02 0.610E-02
DAV: 7 -0.104771566472E+04 0.33019E-03 -0.34461E-04 879 0.540E-02 0.266E-02
DAV: 8 -0.104771555178E+04 0.11294E-03 -0.19542E-04 897 0.449E-02 0.285E-02
DAV: 9 -0.104771553341E+04 0.18374E-04 -0.28613E-04 924 0.433E-02 0.208E-02
DAV: 10 -0.104771553361E+04 -0.20249E-06 -0.78527E-05 798 0.155E-02
154 F= -.10477155E+04 E0= -.10477239E+04 d E =-.749697E-02
curvature: -6.64 expect dE=-0.605E+00 dE for cont linesearch -0.579E-03
ZBRENT: bisectioning
opt : 0.5355 next Energy= -1047.716800 (dE=-0.876E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104771295280E+04 0.25806E-02 -0.19306E+00 732 0.255E+00 0.323E-01
DAV: 2 -0.104771631764E+04 -0.33648E-02 -0.39666E-02 852 0.330E-01 0.179E-01
DAV: 3 -0.104771605231E+04 0.26533E-03 -0.76009E-04 906 0.546E-02 0.109E-01
DAV: 4 -0.104771597240E+04 0.79912E-04 -0.74378E-04 870 0.604E-02 0.252E-02
DAV: 5 -0.104771597790E+04 -0.54988E-05 -0.18310E-04 834 0.255E-02 0.225E-02
DAV: 6 -0.104771597436E+04 0.35380E-05 -0.55113E-05 771 0.147E-02
155 F= -.10477160E+04 E0= -.10477243E+04 d E =-.793772E-02
curvature: -14.54 expect dE=-0.887E+00 dE for cont linesearch -0.236E-03
trial: gam= 1.79936 g(F)= 0.610E-01 g(S)= 0.000E+00 ort = 0.324E-02 (trialstep = 0.107E+00)
search vector abs. value= 0.217E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104771992253E+04 -0.39446E-02 -0.15466E+00 732 0.228E+00 0.282E-01
DAV: 2 -0.104772259343E+04 -0.26709E-02 -0.31679E-02 852 0.296E-01 0.160E-01
DAV: 3 -0.104772237166E+04 0.22177E-03 -0.60939E-04 906 0.500E-02 0.977E-02
DAV: 4 -0.104772230465E+04 0.67006E-04 -0.64562E-04 870 0.567E-02 0.242E-02
DAV: 5 -0.104772230949E+04 -0.48310E-05 -0.15604E-04 843 0.234E-02 0.214E-02
DAV: 6 -0.104772230587E+04 0.36110E-05 -0.49091E-05 753 0.139E-02
156 F= -.10477223E+04 E0= -.10477306E+04 d E =-.633151E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.006332 1 .order -0.006329 -0.007156 -0.005501
step: 0.4284(harm= 0.4629) dis= 0.03554 next Energy= -1047.731439 (dE=-0.155E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104770925509E+04 0.13054E-01 -0.13926E+01 732 0.685E+00 0.856E-01
DAV: 2 -0.104773371629E+04 -0.24461E-01 -0.28836E-01 852 0.891E-01 0.480E-01
DAV: 3 -0.104773177931E+04 0.19370E-02 -0.54390E-03 906 0.150E-01 0.293E-01
DAV: 4 -0.104773119899E+04 0.58032E-03 -0.57444E-03 870 0.169E-01 0.720E-02
DAV: 5 -0.104773123902E+04 -0.40023E-04 -0.13896E-03 843 0.701E-02 0.633E-02
DAV: 6 -0.104773120836E+04 0.30651E-04 -0.42482E-04 870 0.402E-02 0.278E-02
DAV: 7 -0.104773119757E+04 0.10797E-04 -0.39506E-05 735 0.139E-02 0.150E-02
DAV: 8 -0.104773119372E+04 0.38481E-05 -0.21885E-05 699 0.107E-02
157 F= -.10477312E+04 E0= -.10477395E+04 d E =-.152194E-01
curvature: -7.45 expect dE=-0.347E+00 dE for cont linesearch -0.766E-04
trial: gam= 0.39107 g(F)= 0.466E-01 g(S)= 0.000E+00 ort = 0.472E-02 (trialstep = 0.171E+00)
search vector abs. value= 0.382E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104773711823E+04 -0.59207E-02 -0.64433E-01 732 0.147E+00 0.205E-01
DAV: 2 -0.104773826232E+04 -0.11441E-02 -0.14073E-02 879 0.197E-01 0.114E-01
DAV: 3 -0.104773813288E+04 0.12943E-03 -0.33790E-04 897 0.400E-02 0.677E-02
DAV: 4 -0.104773809743E+04 0.35453E-04 -0.33444E-04 870 0.402E-02 0.200E-02
DAV: 5 -0.104773809579E+04 0.16438E-05 -0.72701E-05 825 0.179E-02
158 F= -.10477381E+04 E0= -.10477464E+04 d E =-.690207E-02
trial-energy change: -0.006902 1 .order -0.006919 -0.008294 -0.005544
step: 0.5168(harm= 0.5168) dis= 0.01672 next Energy= -1047.743700 (dE=-0.125E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104773974484E+04 -0.16474E-02 -0.26198E+00 732 0.296E+00 0.416E-01
DAV: 2 -0.104774446764E+04 -0.47228E-02 -0.57579E-02 879 0.397E-01 0.231E-01
DAV: 3 -0.104774394208E+04 0.52556E-03 -0.13555E-03 897 0.812E-02 0.137E-01
DAV: 4 -0.104774380546E+04 0.13662E-03 -0.13947E-03 870 0.812E-02 0.413E-02
DAV: 5 -0.104774379588E+04 0.95804E-05 -0.29832E-04 906 0.367E-02 0.302E-02
DAV: 6 -0.104774379341E+04 0.24773E-05 -0.12980E-04 870 0.217E-02 0.141E-02
DAV: 7 -0.104774378978E+04 0.36259E-05 -0.10049E-05 501 0.837E-03
159 F= -.10477438E+04 E0= -.10477521E+04 d E =-.125961E-01
curvature: -2.04 expect dE=-0.797E-01 dE for cont linesearch -0.725E-06
trial: gam= 0.85797 g(F)= 0.390E-01 g(S)= 0.000E+00 ort = 0.369E-03 (trialstep = 0.240E+00)
search vector abs. value= 0.321E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104774971401E+04 -0.59206E-02 -0.12023E+00 732 0.197E+00 0.292E-01
DAV: 2 -0.104775184559E+04 -0.21316E-02 -0.26347E-02 879 0.263E-01 0.145E-01
DAV: 3 -0.104775161802E+04 0.22756E-03 -0.61892E-04 888 0.503E-02 0.870E-02
DAV: 4 -0.104775155997E+04 0.58051E-04 -0.64398E-04 870 0.543E-02 0.264E-02
DAV: 5 -0.104775155766E+04 0.23126E-05 -0.13449E-04 852 0.234E-02 0.213E-02
DAV: 6 -0.104775155586E+04 0.17981E-05 -0.53502E-05 798 0.143E-02
160 F= -.10477516E+04 E0= -.10477599E+04 d E =-.776608E-02
trial-energy change: -0.007766 1 .order -0.007732 -0.009465 -0.005999
step: 0.6567(harm= 0.6567) dis= 0.01792 next Energy= -1047.756714 (dE=-0.129E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104775125417E+04 0.30349E-03 -0.36023E+00 732 0.341E+00 0.506E-01
DAV: 2 -0.104775768116E+04 -0.64270E-02 -0.79066E-02 879 0.456E-01 0.252E-01
DAV: 3 -0.104775698651E+04 0.69465E-03 -0.18384E-03 888 0.880E-02 0.151E-01
DAV: 4 -0.104775681075E+04 0.17576E-03 -0.19480E-03 870 0.941E-02 0.462E-02
DAV: 5 -0.104775680150E+04 0.92466E-05 -0.41307E-04 861 0.415E-02 0.365E-02
DAV: 6 -0.104775679665E+04 0.48518E-05 -0.16613E-04 870 0.249E-02 0.161E-02
DAV: 7 -0.104775679315E+04 0.34968E-05 -0.11841E-05 492 0.861E-03
161 F= -.10477568E+04 E0= -.10477653E+04 d E =-.130034E-01
curvature: -2.68 expect dE=-0.793E-01 dE for cont linesearch -0.928E-07
trial: gam= 0.74274 g(F)= 0.296E-01 g(S)= 0.000E+00 ort =-0.105E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.207E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104776229276E+04 -0.54961E-02 -0.13532E+00 732 0.211E+00 0.284E-01
DAV: 2 -0.104776462722E+04 -0.23345E-02 -0.28664E-02 870 0.279E-01 0.155E-01
DAV: 3 -0.104776437964E+04 0.24758E-03 -0.67630E-04 897 0.533E-02 0.921E-02
DAV: 4 -0.104776430471E+04 0.74930E-04 -0.60234E-04 870 0.541E-02 0.245E-02
DAV: 5 -0.104776430791E+04 -0.31983E-05 -0.15029E-04 870 0.240E-02 0.204E-02
DAV: 6 -0.104776430524E+04 0.26741E-05 -0.44060E-05 744 0.131E-02
162 F= -.10477643E+04 E0= -.10477728E+04 d E =-.751208E-02
trial-energy change: -0.007512 1 .order -0.007488 -0.009561 -0.005415
step: 0.7465(harm= 0.7465) dis= 0.01462 next Energy= -1047.767817 (dE=-0.110E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104776446365E+04 -0.15574E-03 -0.23082E+00 732 0.276E+00 0.372E-01
DAV: 2 -0.104776846802E+04 -0.40044E-02 -0.48920E-02 870 0.365E-01 0.202E-01
DAV: 3 -0.104776804441E+04 0.42361E-03 -0.11257E-03 897 0.693E-02 0.120E-01
DAV: 4 -0.104776791771E+04 0.12670E-03 -0.10378E-03 870 0.706E-02 0.319E-02
DAV: 5 -0.104776792190E+04 -0.41981E-05 -0.26015E-04 861 0.316E-02 0.266E-02
DAV: 6 -0.104776791734E+04 0.45635E-05 -0.76789E-05 852 0.171E-02
163 F= -.10477679E+04 E0= -.10477765E+04 d E =-.111242E-01
curvature: -2.61 expect dE=-0.826E-01 dE for cont linesearch -0.425E-06
trial: gam= 1.04952 g(F)= 0.317E-01 g(S)= 0.000E+00 ort = 0.183E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.260E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104777331033E+04 -0.53884E-02 -0.16620E+00 732 0.234E+00 0.319E-01
DAV: 2 -0.104777625589E+04 -0.29456E-02 -0.35361E-02 870 0.308E-01 0.171E-01
DAV: 3 -0.104777599337E+04 0.26252E-03 -0.79997E-04 897 0.567E-02 0.102E-01
DAV: 4 -0.104777591874E+04 0.74638E-04 -0.68640E-04 879 0.563E-02 0.270E-02
DAV: 5 -0.104777591978E+04 -0.10480E-05 -0.14952E-04 870 0.247E-02 0.214E-02
DAV: 6 -0.104777591847E+04 0.13165E-05 -0.60849E-05 807 0.150E-02
164 F= -.10477759E+04 E0= -.10477845E+04 d E =-.800113E-02
trial-energy change: -0.008001 1 .order -0.007975 -0.010349 -0.005600
step: 0.7080(harm= 0.7080) dis= 0.01411 next Energy= -1047.779194 (dE=-0.113E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104777555660E+04 0.36318E-03 -0.23112E+00 732 0.276E+00 0.377E-01
DAV: 2 -0.104777965205E+04 -0.40954E-02 -0.49216E-02 870 0.363E-01 0.201E-01
DAV: 3 -0.104777928077E+04 0.37128E-03 -0.11075E-03 897 0.670E-02 0.120E-01
DAV: 4 -0.104777916878E+04 0.11198E-03 -0.96500E-04 879 0.675E-02 0.320E-02
DAV: 5 -0.104777916889E+04 -0.10795E-06 -0.22073E-04 870 0.299E-02 0.257E-02
DAV: 6 -0.104777916534E+04 0.35510E-05 -0.83431E-05 852 0.175E-02
165 F= -.10477792E+04 E0= -.10477880E+04 d E =-.112480E-01
curvature: -2.88 expect dE=-0.881E-01 dE for cont linesearch -0.124E-05
trial: gam= 0.99065 g(F)= 0.305E-01 g(S)= 0.000E+00 ort =-0.334E-03 (trialstep = 0.366E+00)
search vector abs. value= 0.285E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104778284213E+04 -0.36732E-02 -0.26372E+00 732 0.295E+00 0.393E-01
DAV: 2 -0.104778782920E+04 -0.49871E-02 -0.58123E-02 861 0.393E-01 0.205E-01
DAV: 3 -0.104778740827E+04 0.42093E-03 -0.11340E-03 897 0.679E-02 0.124E-01
DAV: 4 -0.104778727887E+04 0.12940E-03 -0.10838E-03 861 0.714E-02 0.309E-02
DAV: 5 -0.104778728695E+04 -0.80818E-05 -0.25471E-04 852 0.306E-02 0.260E-02
DAV: 6 -0.104778728500E+04 0.19471E-05 -0.86501E-05 852 0.180E-02
166 F= -.10477873E+04 E0= -.10477961E+04 d E =-.811966E-02
trial-energy change: -0.008120 1 .order -0.008101 -0.011061 -0.005141
step: 0.6842(harm= 0.6842) dis= 0.01399 next Energy= -1047.789499 (dE=-0.103E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104778614986E+04 0.11371E-02 -0.19895E+00 732 0.256E+00 0.343E-01
DAV: 2 -0.104778992196E+04 -0.37721E-02 -0.43910E-02 861 0.341E-01 0.178E-01
DAV: 3 -0.104778960389E+04 0.31807E-03 -0.84999E-04 897 0.590E-02 0.108E-01
DAV: 4 -0.104778950552E+04 0.98377E-04 -0.80655E-04 861 0.618E-02 0.264E-02
DAV: 5 -0.104778951173E+04 -0.62132E-05 -0.19271E-04 861 0.266E-02 0.223E-02
DAV: 6 -0.104778951000E+04 0.17354E-05 -0.62508E-05 807 0.154E-02
167 F= -.10477895E+04 E0= -.10477982E+04 d E =-.103447E-01
curvature: -3.22 expect dE=-0.103E+00 dE for cont linesearch -0.205E-06
trial: gam= 1.01494 g(F)= 0.319E-01 g(S)= 0.000E+00 ort =-0.135E-03 (trialstep = 0.377E+00)
search vector abs. value= 0.325E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104779342882E+04 -0.39171E-02 -0.30204E+00 732 0.316E+00 0.428E-01
DAV: 2 -0.104779897829E+04 -0.55495E-02 -0.65703E-02 861 0.420E-01 0.219E-01
DAV: 3 -0.104779850998E+04 0.46831E-03 -0.13880E-03 897 0.766E-02 0.132E-01
DAV: 4 -0.104779837577E+04 0.13421E-03 -0.12854E-03 870 0.784E-02 0.364E-02
DAV: 5 -0.104779838153E+04 -0.57649E-05 -0.31576E-04 879 0.342E-02 0.300E-02
DAV: 6 -0.104779837747E+04 0.40692E-05 -0.88638E-05 852 0.180E-02
168 F= -.10477984E+04 E0= -.10478071E+04 d E =-.886747E-02
trial-energy change: -0.008867 1 .order -0.008812 -0.011968 -0.005657
step: 0.6846(harm= 0.7141) dis= 0.01444 next Energy= -1047.800721 (dE=-0.112E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104779759575E+04 0.78578E-03 -0.20226E+00 732 0.259E+00 0.353E-01
DAV: 2 -0.104780133515E+04 -0.37394E-02 -0.44167E-02 861 0.344E-01 0.179E-01
DAV: 3 -0.104780102186E+04 0.31329E-03 -0.92949E-04 897 0.628E-02 0.108E-01
DAV: 4 -0.104780093205E+04 0.89817E-04 -0.85822E-04 879 0.644E-02 0.298E-02
DAV: 5 -0.104780093559E+04 -0.35398E-05 -0.21476E-04 879 0.283E-02 0.247E-02
DAV: 6 -0.104780093241E+04 0.31768E-05 -0.58905E-05 807 0.147E-02
169 F= -.10478009E+04 E0= -.10478096E+04 d E =-.114224E-01
curvature: -3.62 expect dE=-0.112E+00 dE for cont linesearch -0.192E-04
trial: gam= 0.92945 g(F)= 0.309E-01 g(S)= 0.000E+00 ort = 0.131E-02 (trialstep = 0.438E+00)
search vector abs. value= 0.314E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104780463808E+04 -0.37025E-02 -0.37389E+00 732 0.352E+00 0.442E-01
DAV: 2 -0.104781165893E+04 -0.70208E-02 -0.81269E-02 843 0.466E-01 0.255E-01
DAV: 3 -0.104781109474E+04 0.56419E-03 -0.14943E-03 897 0.809E-02 0.157E-01
DAV: 4 -0.104781095590E+04 0.13884E-03 -0.20125E-03 879 0.977E-02 0.480E-02
DAV: 5 -0.104781094722E+04 0.86723E-05 -0.43392E-04 843 0.408E-02 0.399E-02
DAV: 6 -0.104781093642E+04 0.10806E-04 -0.18193E-04 870 0.261E-02 0.155E-02
DAV: 7 -0.104781093342E+04 0.29978E-05 -0.15538E-05 510 0.831E-03
170 F= -.10478109E+04 E0= -.10478197E+04 d E =-.100010E-01
trial-energy change: -0.010001 1 .order -0.009941 -0.014084 -0.005797
step: 0.7241(harm= 0.7447) dis= 0.01790 next Energy= -1047.812841 (dE=-0.119E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104781035546E+04 0.58095E-03 -0.15923E+00 732 0.230E+00 0.288E-01
DAV: 2 -0.104781333812E+04 -0.29827E-02 -0.34604E-02 843 0.305E-01 0.167E-01
DAV: 3 -0.104781309014E+04 0.24798E-03 -0.64265E-04 897 0.532E-02 0.103E-01
DAV: 4 -0.104781302369E+04 0.66454E-04 -0.85194E-04 879 0.643E-02 0.310E-02
DAV: 5 -0.104781302042E+04 0.32677E-05 -0.19153E-04 852 0.270E-02 0.260E-02
DAV: 6 -0.104781301513E+04 0.52882E-05 -0.74728E-05 807 0.167E-02
171 F= -.10478130E+04 E0= -.10478220E+04 d E =-.120827E-01
curvature: -3.62 expect dE=-0.984E-01 dE for cont linesearch -0.148E-04
trial: gam= 0.92234 g(F)= 0.272E-01 g(S)= 0.000E+00 ort = 0.113E-02 (trialstep = 0.495E+00)
search vector abs. value= 0.296E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104781386325E+04 -0.84283E-03 -0.50552E+00 732 0.411E+00 0.520E-01
DAV: 2 -0.104782346094E+04 -0.95977E-02 -0.11195E-01 861 0.551E-01 0.284E-01
DAV: 3 -0.104782271756E+04 0.74338E-03 -0.22783E-03 897 0.957E-02 0.176E-01
DAV: 4 -0.104782247791E+04 0.23965E-03 -0.21584E-03 861 0.103E-01 0.484E-02
DAV: 5 -0.104782249124E+04 -0.13322E-04 -0.49236E-04 861 0.434E-02 0.398E-02
DAV: 6 -0.104782248499E+04 0.62464E-05 -0.21425E-04 861 0.297E-02 0.180E-02
DAV: 7 -0.104782248047E+04 0.45201E-05 -0.21122E-05 519 0.106E-02
172 F= -.10478225E+04 E0= -.10478313E+04 d E =-.946534E-02
trial-energy change: -0.009465 1 .order -0.009375 -0.013976 -0.004773
step: 0.7316(harm= 0.7522) dis= 0.01742 next Energy= -1047.823628 (dE=-0.106E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104782180559E+04 0.67940E-03 -0.11508E+00 732 0.196E+00 0.249E-01
DAV: 2 -0.104782398057E+04 -0.21750E-02 -0.25510E-02 861 0.263E-01 0.135E-01
DAV: 3 -0.104782381019E+04 0.17039E-03 -0.54148E-04 906 0.463E-02 0.837E-02
DAV: 4 -0.104782375212E+04 0.58064E-04 -0.46845E-04 861 0.485E-02 0.230E-02
DAV: 5 -0.104782375597E+04 -0.38515E-05 -0.11086E-04 852 0.206E-02 0.188E-02
DAV: 6 -0.104782375426E+04 0.17112E-05 -0.46333E-05 726 0.140E-02
173 F= -.10478238E+04 E0= -.10478325E+04 d E =-.107391E-01
curvature: -3.92 expect dE=-0.117E+00 dE for cont linesearch -0.949E-05
trial: gam= 1.10042 g(F)= 0.299E-01 g(S)= 0.000E+00 ort = 0.847E-03 (trialstep = 0.412E+00)
search vector abs. value= 0.391E+00