Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 2 types and 129 ions
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 80 x 60 x 60...
creating 32 CUFFT plans with grid size 80 x 60 x 60...
creating 32 CUFFT plans with grid size 80 x 60 x 60...
creating 32 CUFFT plans with grid size 80 x 60 x 60...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.177238253915E+04 0.17724E+04 -0.12623E+05 672 0.690E+02
DAV: 2 -0.442067288276E+03 -0.22144E+04 -0.21259E+04 832 0.175E+02
DAV: 3 -0.624049633123E+03 -0.18198E+03 -0.17791E+03 760 0.513E+01
DAV: 4 -0.634620434673E+03 -0.10571E+02 -0.10448E+02 1016 0.118E+01
DAV: 5 -0.634815106084E+03 -0.19467E+00 -0.19427E+00 840 0.178E+00 0.454E+01
DAV: 6 -0.618525468212E+03 0.16290E+02 -0.25670E+01 752 0.622E+00 0.272E+01
DAV: 7 -0.614887417802E+03 0.36381E+01 -0.22446E+01 768 0.635E+00 0.644E+00
DAV: 8 -0.615148260192E+03 -0.26084E+00 -0.90933E+00 880 0.561E+00 0.449E+00
DAV: 9 -0.614145583111E+03 0.10027E+01 -0.19776E+00 856 0.293E+00 0.226E+00
DAV: 10 -0.614122628062E+03 0.22955E-01 -0.89151E-01 776 0.130E+00 0.182E+00
DAV: 11 -0.614094131983E+03 0.28496E-01 -0.33519E-01 792 0.824E-01 0.108E+00
DAV: 12 -0.614096448906E+03 -0.23169E-02 -0.17361E-01 824 0.549E-01 0.854E-01
DAV: 13 -0.614084437622E+03 0.12011E-01 -0.72497E-02 824 0.324E-01 0.469E-01
DAV: 14 -0.614082905886E+03 0.15317E-02 -0.17437E-02 736 0.163E-01 0.257E-01
DAV: 15 -0.614081758058E+03 0.11478E-02 -0.54456E-03 768 0.111E-01 0.152E-01
DAV: 16 -0.614081566574E+03 0.19148E-03 -0.24342E-03 744 0.628E-02 0.998E-02
DAV: 17 -0.614082093162E+03 -0.52659E-03 -0.17639E-03 760 0.472E-02 0.767E-02
DAV: 18 -0.614082670816E+03 -0.57765E-03 -0.11650E-03 768 0.391E-02 0.586E-02
DAV: 19 -0.614083553685E+03 -0.88287E-03 -0.55174E-04 752 0.286E-02 0.434E-02
DAV: 20 -0.614084932772E+03 -0.13791E-02 -0.26439E-04 704 0.196E-02 0.295E-02
DAV: 21 -0.614086572534E+03 -0.16398E-02 -0.15529E-04 696 0.160E-02 0.218E-02
DAV: 22 -0.614087791613E+03 -0.12191E-02 -0.10072E-04 608 0.121E-02 0.155E-02
DAV: 23 -0.614088612451E+03 -0.82084E-03 -0.55354E-05 552 0.806E-03 0.111E-02
DAV: 24 -0.614089088741E+03 -0.47629E-03 -0.20784E-05 512 0.509E-03 0.680E-03
DAV: 25 -0.614089464384E+03 -0.37564E-03 -0.11228E-05 504 0.353E-03 0.398E-03
DAV: 26 -0.614089645229E+03 -0.18084E-03 -0.45871E-06 448 0.237E-03 0.304E-03
DAV: 27 -0.614089768322E+03 -0.12309E-03 -0.45887E-06 480 0.188E-03 0.187E-03
DAV: 28 -0.614089837309E+03 -0.68987E-04 -0.32505E-06 440 0.148E-03 0.117E-03
DAV: 29 -0.614089852852E+03 -0.15542E-04 -0.12359E-06 424 0.911E-04 0.920E-04
DAV: 30 -0.614089858835E+03 -0.59829E-05 -0.47643E-07 376 0.626E-04
1 F= -.61408986E+03 E0= -.61409261E+03 d E =-.614090E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.896E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.896E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.604086912943E+03 0.10003E+02 -0.22348E+03 776 0.715E+01 0.234E+01
DAV: 2 -0.623766095154E+03 -0.19679E+02 -0.20741E+02 776 0.179E+01 0.900E+00
DAV: 3 -0.623647481756E+03 0.11861E+00 -0.14981E+01 800 0.638E+00 0.973E+00
DAV: 4 -0.623224518625E+03 0.42296E+00 -0.36118E+00 808 0.326E+00 0.819E+00
DAV: 5 -0.623194653224E+03 0.29865E-01 -0.77378E-01 800 0.147E+00 0.621E+00
DAV: 6 -0.623150390204E+03 0.44263E-01 -0.50781E-01 816 0.129E+00 0.171E+00
DAV: 7 -0.623120412443E+03 0.29978E-01 -0.64305E-01 848 0.103E+00 0.113E+00
DAV: 8 -0.623097041829E+03 0.23371E-01 -0.12076E-01 832 0.511E-01 0.729E-01
DAV: 9 -0.623096378311E+03 0.66352E-03 -0.30698E-02 864 0.209E-01 0.498E-01
DAV: 10 -0.623095468789E+03 0.90952E-03 -0.42059E-03 792 0.889E-02 0.320E-01
DAV: 11 -0.623095617615E+03 -0.14883E-03 -0.58040E-03 824 0.101E-01 0.152E-01
DAV: 12 -0.623095401517E+03 0.21610E-03 -0.41054E-03 840 0.757E-02 0.681E-02
DAV: 13 -0.623095365673E+03 0.35844E-04 -0.76983E-04 824 0.377E-02 0.449E-02
DAV: 14 -0.623095389786E+03 -0.24113E-04 -0.13786E-04 760 0.165E-02 0.333E-02
DAV: 15 -0.623095483730E+03 -0.93944E-04 -0.44909E-05 568 0.896E-03 0.233E-02
DAV: 16 -0.623095607763E+03 -0.12403E-03 -0.35535E-05 576 0.782E-03 0.134E-02
DAV: 17 -0.623095656924E+03 -0.49161E-04 -0.83674E-06 440 0.439E-03 0.732E-03
DAV: 18 -0.623095713531E+03 -0.56607E-04 -0.48744E-06 432 0.286E-03 0.424E-03
DAV: 19 -0.623095805955E+03 -0.92424E-04 -0.76753E-06 488 0.290E-03 0.228E-03
DAV: 20 -0.623095850310E+03 -0.44355E-04 -0.27526E-06 440 0.180E-03 0.219E-03
DAV: 21 -0.623095886249E+03 -0.35938E-04 -0.21061E-06 424 0.136E-03 0.189E-03
DAV: 22 -0.623095923723E+03 -0.37474E-04 -0.36880E-06 456 0.138E-03 0.106E-03
DAV: 23 -0.623095932468E+03 -0.87454E-05 -0.72643E-07 384 0.791E-04
2 F= -.62309593E+03 E0= -.62311988E+03 d E =-.900607E+01
trial-energy change: -9.006074 1 .order -31.549054 -89.573352 26.475244
step: 0.4809(harm= 0.7719) dis= 0.60706 next Energy= -633.120758 (dE=-0.190E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627675422239E+03 -0.45795E+01 -0.42902E+02 688 0.249E+01 0.153E+01
DAV: 2 -0.630572452906E+03 -0.28970E+01 -0.32016E+01 784 0.727E+00 0.384E+00
DAV: 3 -0.630517942378E+03 0.54511E-01 -0.19490E+00 824 0.240E+00 0.385E+00
DAV: 4 -0.630462481021E+03 0.55461E-01 -0.75515E-01 840 0.146E+00 0.324E+00
DAV: 5 -0.630415365839E+03 0.47115E-01 -0.20925E-01 824 0.717E-01 0.185E+00
DAV: 6 -0.630424247756E+03 -0.88819E-02 -0.14623E-01 776 0.466E-01 0.641E-01
DAV: 7 -0.630416755226E+03 0.74925E-02 -0.96780E-02 808 0.332E-01 0.383E-01
DAV: 8 -0.630414749965E+03 0.20053E-02 -0.22106E-02 776 0.156E-01 0.265E-01
DAV: 9 -0.630414724833E+03 0.25131E-04 -0.29824E-03 792 0.778E-02 0.177E-01
DAV: 10 -0.630414786548E+03 -0.61715E-04 -0.13549E-03 768 0.534E-02 0.824E-02
DAV: 11 -0.630414847370E+03 -0.60821E-04 -0.66600E-04 808 0.360E-02 0.414E-02
DAV: 12 -0.630414898299E+03 -0.50930E-04 -0.14306E-04 784 0.188E-02 0.256E-02
DAV: 13 -0.630414934704E+03 -0.36405E-04 -0.32517E-05 552 0.102E-02 0.157E-02
DAV: 14 -0.630414996050E+03 -0.61346E-04 -0.18985E-05 488 0.666E-03 0.859E-03
DAV: 15 -0.630415078647E+03 -0.82597E-04 -0.14058E-05 496 0.473E-03 0.420E-03
DAV: 16 -0.630415116994E+03 -0.38347E-04 -0.37831E-06 440 0.281E-03 0.331E-03
DAV: 17 -0.630415156360E+03 -0.39366E-04 -0.29887E-06 448 0.208E-03 0.250E-03
DAV: 18 -0.630415219288E+03 -0.62928E-04 -0.59509E-06 488 0.215E-03 0.162E-03
DAV: 19 -0.630415267497E+03 -0.48210E-04 -0.51526E-06 488 0.174E-03 0.176E-03
DAV: 20 -0.630415282922E+03 -0.15425E-04 -0.89588E-07 416 0.954E-04 0.115E-03
DAV: 21 -0.630415299276E+03 -0.16353E-04 -0.15174E-06 440 0.925E-04 0.688E-04
DAV: 22 -0.630415308107E+03 -0.88310E-05 -0.10031E-06 416 0.722E-04
3 F= -.63041531E+03 E0= -.63042675E+03 d E =-.163254E+02
curvature: 0.24 expect dE= 0.206E+01 dE for cont linesearch 0.930E-02
ZBRENT: interpolating
opt : 0.5149 next Energy= -630.446873 (dE=-0.164E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630422025841E+03 -0.67266E-02 -0.18836E+00 664 0.164E+00 0.689E-01
DAV: 2 -0.630433730681E+03 -0.11705E-01 -0.13724E-01 824 0.530E-01 0.251E-01
DAV: 3 -0.630433046040E+03 0.68464E-03 -0.75413E-03 856 0.138E-01 0.204E-01
DAV: 4 -0.630433130506E+03 -0.84465E-04 -0.32036E-03 872 0.884E-02 0.173E-01
DAV: 5 -0.630432737948E+03 0.39256E-03 -0.16126E-03 840 0.595E-02 0.846E-02
DAV: 6 -0.630432818537E+03 -0.80589E-04 -0.10889E-03 808 0.384E-02 0.497E-02
DAV: 7 -0.630432745137E+03 0.73400E-04 -0.49447E-04 808 0.279E-02 0.275E-02
DAV: 8 -0.630432734927E+03 0.10210E-04 -0.65790E-05 608 0.110E-02 0.184E-02
DAV: 9 -0.630432732310E+03 0.26175E-05 -0.26477E-05 504 0.730E-03
4 F= -.63043273E+03 E0= -.63044488E+03 d E =-.163429E+02
curvature: -0.82 expect dE=-0.805E+01 dE for cont linesearch -0.591E-02
trial: gam= 0.11843 g(F)= 0.981E+01 g(S)= 0.000E+00 ort =-0.803E+00 (trialstep = 0.903E+00)
search vector abs. value= 0.109E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630932911561E+03 -0.50018E+00 -0.18388E+02 712 0.170E+01 0.631E+00
DAV: 2 -0.632142318802E+03 -0.12094E+01 -0.13661E+01 784 0.513E+00 0.311E+00
DAV: 3 -0.632039174865E+03 0.10314E+00 -0.64681E-01 824 0.116E+00 0.266E+00
DAV: 4 -0.632033286385E+03 0.58885E-02 -0.18203E-01 856 0.682E-01 0.177E+00
DAV: 5 -0.631996318142E+03 0.36968E-01 -0.15221E-01 840 0.743E-01 0.785E-01
DAV: 6 -0.631992335303E+03 0.39828E-02 -0.11004E-01 792 0.467E-01 0.442E-01
DAV: 7 -0.631990211506E+03 0.21238E-02 -0.29060E-02 784 0.225E-01 0.319E-01
DAV: 8 -0.631989299208E+03 0.91230E-03 -0.41272E-03 784 0.913E-02 0.209E-01
DAV: 9 -0.631989001428E+03 0.29778E-03 -0.36910E-03 768 0.768E-02 0.889E-02
DAV: 10 -0.631988971935E+03 0.29493E-04 -0.18082E-03 816 0.530E-02 0.567E-02
DAV: 11 -0.631988913784E+03 0.58152E-04 -0.44198E-04 808 0.277E-02 0.299E-02
DAV: 12 -0.631988924397E+03 -0.10614E-04 -0.91895E-05 784 0.126E-02 0.169E-02
DAV: 13 -0.631988949458E+03 -0.25061E-04 -0.20137E-05 440 0.640E-03 0.105E-02
DAV: 14 -0.631988977168E+03 -0.27710E-04 -0.11225E-05 408 0.506E-03 0.591E-03
DAV: 15 -0.631988992386E+03 -0.15218E-04 -0.48601E-06 376 0.357E-03 0.290E-03
DAV: 16 -0.631989007721E+03 -0.15335E-04 -0.17277E-06 400 0.205E-03 0.207E-03
DAV: 17 -0.631989025665E+03 -0.17944E-04 -0.13093E-06 400 0.142E-03 0.135E-03
DAV: 18 -0.631989044281E+03 -0.18616E-04 -0.16002E-06 400 0.130E-03 0.935E-04
DAV: 19 -0.631989050356E+03 -0.60750E-05 -0.53121E-07 376 0.899E-04
5 F= -.63198905E+03 E0= -.63200726E+03 d E =-.155632E+01
trial-energy change: -1.556318 1 .order -2.980843 -8.768382 2.806697
step: 0.5213(harm= 0.6840) dis= 0.15796 next Energy= -632.689755 (dE=-0.226E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.632470824774E+03 -0.48178E+00 -0.31274E+01 664 0.654E+00 0.315E+00
DAV: 2 -0.632626160115E+03 -0.15534E+00 -0.18778E+00 792 0.206E+00 0.917E-01
DAV: 3 -0.632615662204E+03 0.10498E-01 -0.10017E-01 832 0.544E-01 0.829E-01
DAV: 4 -0.632614565298E+03 0.10969E-02 -0.39545E-02 840 0.350E-01 0.679E-01
DAV: 5 -0.632610016096E+03 0.45492E-02 -0.17425E-02 816 0.235E-01 0.341E-01
DAV: 6 -0.632611037226E+03 -0.10211E-02 -0.15409E-02 784 0.150E-01 0.179E-01
DAV: 7 -0.632610215935E+03 0.82129E-03 -0.47090E-03 800 0.897E-02 0.903E-02
DAV: 8 -0.632610160670E+03 0.55265E-04 -0.95731E-04 776 0.368E-02 0.673E-02
DAV: 9 -0.632610132604E+03 0.28067E-04 -0.36898E-04 784 0.240E-02 0.402E-02
DAV: 10 -0.632610128818E+03 0.37858E-05 -0.16678E-04 800 0.173E-02 0.181E-02
DAV: 11 -0.632610128929E+03 -0.11129E-06 -0.38112E-05 512 0.920E-03
6 F= -.63261013E+03 E0= -.63262559E+03 d E =-.217740E+01
curvature: -0.17 expect dE=-0.468E+00 dE for cont linesearch -0.342E-03
trial: gam= 0.29203 g(F)= 0.273E+01 g(S)= 0.000E+00 ort = 0.147E+00 (trialstep = 0.827E+00)
search vector abs. value= 0.374E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.633666626980E+03 -0.10565E+01 -0.99656E+01 712 0.102E+01 0.284E+00
DAV: 2 -0.634088467919E+03 -0.42184E+00 -0.45610E+00 752 0.259E+00 0.112E+00
DAV: 3 -0.634092158091E+03 -0.36902E-02 -0.25907E-01 880 0.648E-01 0.109E+00
DAV: 4 -0.634091453484E+03 0.70461E-03 -0.20724E-02 864 0.252E-01 0.846E-01
DAV: 5 -0.634090017114E+03 0.14364E-02 -0.16793E-02 872 0.267E-01 0.507E-01
DAV: 6 -0.634087932882E+03 0.20842E-02 -0.21967E-02 792 0.244E-01 0.220E-01
DAV: 7 -0.634087335857E+03 0.59703E-03 -0.83676E-03 808 0.128E-01 0.141E-01
DAV: 8 -0.634087099295E+03 0.23656E-03 -0.97215E-04 776 0.475E-02 0.851E-02
DAV: 9 -0.634087053261E+03 0.46034E-04 -0.26467E-04 792 0.222E-02 0.572E-02
DAV: 10 -0.634087059308E+03 -0.60474E-05 -0.19201E-04 784 0.184E-02 0.256E-02
DAV: 11 -0.634087067347E+03 -0.80384E-05 -0.12312E-04 664 0.137E-02 0.171E-02
DAV: 12 -0.634087068782E+03 -0.14351E-05 -0.36421E-05 440 0.770E-03
7 F= -.63408707E+03 E0= -.63410609E+03 d E =-.147694E+01
trial-energy change: -1.476940 1 .order -1.529695 -2.291705 -0.767685
step: 1.4930(harm= 1.2431) dis= 0.24819 next Energy= -634.368853 (dE=-0.176E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.634083944390E+03 0.31230E-02 -0.62118E+01 696 0.776E+00 0.215E+00
DAV: 2 -0.634339672932E+03 -0.25573E+00 -0.27442E+00 776 0.200E+00 0.815E-01
DAV: 3 -0.634342132574E+03 -0.24596E-02 -0.14413E-01 896 0.502E-01 0.766E-01
DAV: 4 -0.634342673371E+03 -0.54080E-03 -0.17689E-02 880 0.248E-01 0.636E-01
DAV: 5 -0.634339475025E+03 0.31983E-02 -0.95123E-03 880 0.199E-01 0.373E-01
DAV: 6 -0.634339427933E+03 0.47092E-04 -0.12123E-02 768 0.154E-01 0.145E-01
DAV: 7 -0.634339170694E+03 0.25724E-03 -0.31166E-03 784 0.792E-02 0.938E-02
DAV: 8 -0.634339063288E+03 0.10741E-03 -0.55196E-04 800 0.345E-02 0.596E-02
DAV: 9 -0.634339063638E+03 -0.34947E-06 -0.33551E-04 776 0.214E-02 0.394E-02
DAV: 10 -0.634339076968E+03 -0.13331E-04 -0.15567E-04 760 0.146E-02 0.197E-02
DAV: 11 -0.634339086847E+03 -0.98787E-05 -0.40093E-05 472 0.862E-03
8 F= -.63433909E+03 E0= -.63436127E+03 d E =-.172896E+01
curvature: -0.54 expect dE=-0.110E+01 dE for cont linesearch -0.218E-02
trial: gam= 0.78141 g(F)= 0.205E+01 g(S)= 0.000E+00 ort =-0.123E+00 (trialstep = 0.868E+00)
search vector abs. value= 0.414E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635230932510E+03 -0.89186E+00 -0.53548E+01 664 0.856E+00 0.259E+00
DAV: 2 -0.635491091157E+03 -0.26016E+00 -0.28492E+00 800 0.238E+00 0.123E+00
DAV: 3 -0.635500705287E+03 -0.96141E-02 -0.26987E-01 840 0.904E-01 0.105E+00
DAV: 4 -0.635475280881E+03 0.25424E-01 -0.85211E-02 848 0.575E-01 0.821E-01
DAV: 5 -0.635471796468E+03 0.34844E-02 -0.29898E-02 752 0.273E-01 0.399E-01
DAV: 6 -0.635472829426E+03 -0.10330E-02 -0.12909E-02 792 0.147E-01 0.205E-01
DAV: 7 -0.635472389695E+03 0.43973E-03 -0.65783E-03 824 0.943E-02 0.115E-01
DAV: 8 -0.635472306850E+03 0.82845E-04 -0.16529E-03 856 0.471E-02 0.827E-02
DAV: 9 -0.635472298141E+03 0.87090E-05 -0.56358E-04 832 0.278E-02 0.583E-02
DAV: 10 -0.635472306283E+03 -0.81418E-05 -0.25008E-04 800 0.209E-02 0.232E-02
DAV: 11 -0.635472333721E+03 -0.27438E-04 -0.79304E-05 752 0.127E-02 0.115E-02
DAV: 12 -0.635472352531E+03 -0.18810E-04 -0.16463E-05 408 0.661E-03 0.697E-03
DAV: 13 -0.635472371461E+03 -0.18929E-04 -0.43539E-06 384 0.381E-03 0.494E-03
DAV: 14 -0.635472397851E+03 -0.26390E-04 -0.29436E-06 408 0.275E-03 0.309E-03
DAV: 15 -0.635472432661E+03 -0.34809E-04 -0.27459E-06 432 0.210E-03 0.179E-03
DAV: 16 -0.635472454492E+03 -0.21832E-04 -0.11139E-06 392 0.140E-03 0.147E-03
DAV: 17 -0.635472482089E+03 -0.27597E-04 -0.14693E-06 432 0.127E-03 0.106E-03
DAV: 18 -0.635472505781E+03 -0.23692E-04 -0.18950E-06 424 0.118E-03 0.689E-04
DAV: 19 -0.635472514490E+03 -0.87090E-05 -0.78331E-07 408 0.848E-04
9 F= -.63547251E+03 E0= -.63549142E+03 d E =-.113343E+01
trial-energy change: -1.133428 1 .order -1.162557 -1.692830 -0.632284
step: 1.6140(harm= 1.3854) dis= 0.25543 next Energy= -635.725775 (dE=-0.139E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635539815184E+03 -0.67309E-01 -0.38873E+01 664 0.721E+00 0.211E+00
DAV: 2 -0.635723772545E+03 -0.18396E+00 -0.19651E+00 800 0.198E+00 0.105E+00
DAV: 3 -0.635734163239E+03 -0.10391E-01 -0.23549E-01 840 0.846E-01 0.895E-01
DAV: 4 -0.635708331303E+03 0.25832E-01 -0.70357E-02 856 0.521E-01 0.613E-01
DAV: 5 -0.635706980493E+03 0.13508E-02 -0.25764E-02 760 0.242E-01 0.293E-01
DAV: 6 -0.635707738984E+03 -0.75849E-03 -0.99008E-03 824 0.127E-01 0.195E-01
DAV: 7 -0.635707358687E+03 0.38030E-03 -0.59008E-03 816 0.855E-02 0.108E-01
DAV: 8 -0.635707245126E+03 0.11356E-03 -0.16157E-03 840 0.459E-02 0.686E-02
DAV: 9 -0.635707222789E+03 0.22337E-04 -0.43202E-04 824 0.268E-02 0.448E-02
DAV: 10 -0.635707229654E+03 -0.68655E-05 -0.13734E-04 776 0.169E-02 0.214E-02
DAV: 11 -0.635707247044E+03 -0.17389E-04 -0.51579E-05 592 0.110E-02 0.112E-02
DAV: 12 -0.635707258855E+03 -0.11812E-04 -0.15807E-05 416 0.661E-03 0.604E-03
DAV: 13 -0.635707272205E+03 -0.13350E-04 -0.46374E-06 384 0.374E-03 0.394E-03
DAV: 14 -0.635707288055E+03 -0.15850E-04 -0.22904E-06 400 0.246E-03 0.247E-03
DAV: 15 -0.635707310707E+03 -0.22652E-04 -0.18906E-06 424 0.192E-03 0.144E-03
DAV: 16 -0.635707325310E+03 -0.14603E-04 -0.90139E-07 400 0.130E-03 0.119E-03
DAV: 17 -0.635707340059E+03 -0.14749E-04 -0.78180E-07 424 0.105E-03 0.928E-04
DAV: 18 -0.635707354978E+03 -0.14919E-04 -0.10486E-06 432 0.994E-04 0.597E-04
DAV: 19 -0.635707363911E+03 -0.89331E-05 -0.87470E-07 424 0.814E-04
10 F= -.63570736E+03 E0= -.63572338E+03 d E =-.136828E+01
curvature: -1.18 expect dE=-0.132E+01 dE for cont linesearch -0.136E-02
trial: gam= 0.49091 g(F)= 0.112E+01 g(S)= 0.000E+00 ort =-0.689E-01 (trialstep = 0.102E+01)
search vector abs. value= 0.205E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636330065437E+03 -0.62271E+00 -0.62428E+01 672 0.805E+00 0.237E+00
DAV: 2 -0.636579605958E+03 -0.24954E+00 -0.26965E+00 776 0.207E+00 0.937E-01
DAV: 3 -0.636595795851E+03 -0.16190E-01 -0.23767E-01 864 0.792E-01 0.857E-01
DAV: 4 -0.636575833197E+03 0.19963E-01 -0.64608E-02 880 0.500E-01 0.615E-01
DAV: 5 -0.636574627049E+03 0.12061E-02 -0.22068E-02 776 0.234E-01 0.313E-01
DAV: 6 -0.636575322828E+03 -0.69578E-03 -0.90029E-03 816 0.131E-01 0.178E-01
DAV: 7 -0.636574852344E+03 0.47048E-03 -0.37787E-03 832 0.839E-02 0.818E-02
DAV: 8 -0.636574843919E+03 0.84243E-05 -0.69799E-04 848 0.382E-02 0.603E-02
DAV: 9 -0.636574846404E+03 -0.24846E-05 -0.21011E-04 816 0.215E-02 0.424E-02
DAV: 10 -0.636574843642E+03 0.27618E-05 -0.12931E-04 784 0.173E-02 0.223E-02
DAV: 11 -0.636574848368E+03 -0.47258E-05 -0.48496E-05 536 0.108E-02
11 F= -.63657485E+03 E0= -.63658915E+03 d E =-.867484E+00
trial-energy change: -0.867484 1 .order -0.868629 -1.103503 -0.633755
step: 2.3895(harm= 2.3895) dis= 0.25439 next Energy= -637.003506 (dE=-0.130E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636526255796E+03 0.48588E-01 -0.11809E+02 680 0.113E+01 0.326E+00
DAV: 2 -0.637011835338E+03 -0.48558E+00 -0.51859E+00 768 0.280E+00 0.126E+00
DAV: 3 -0.637040752990E+03 -0.28918E-01 -0.43550E-01 864 0.106E+00 0.113E+00
DAV: 4 -0.637006161462E+03 0.34592E-01 -0.10793E-01 872 0.667E-01 0.820E-01
DAV: 5 -0.637004008634E+03 0.21528E-02 -0.40406E-02 760 0.313E-01 0.406E-01
DAV: 6 -0.637005492920E+03 -0.14843E-02 -0.14942E-02 824 0.172E-01 0.243E-01
DAV: 7 -0.637004648124E+03 0.84480E-03 -0.64844E-03 832 0.114E-01 0.126E-01
DAV: 8 -0.637004608015E+03 0.40109E-04 -0.20292E-03 864 0.585E-02 0.930E-02
DAV: 9 -0.637004551821E+03 0.56194E-04 -0.79031E-04 832 0.359E-02 0.615E-02
DAV: 10 -0.637004561187E+03 -0.93660E-05 -0.32201E-04 824 0.239E-02 0.305E-02
DAV: 11 -0.637004577631E+03 -0.16444E-04 -0.10981E-04 792 0.147E-02 0.146E-02
DAV: 12 -0.637004596360E+03 -0.18729E-04 -0.33583E-05 472 0.830E-03 0.101E-02
DAV: 13 -0.637004611841E+03 -0.15480E-04 -0.11267E-05 400 0.501E-03 0.602E-03
DAV: 14 -0.637004636824E+03 -0.24983E-04 -0.43010E-06 408 0.323E-03 0.352E-03
DAV: 15 -0.637004660739E+03 -0.23915E-04 -0.23687E-06 392 0.227E-03 0.213E-03
DAV: 16 -0.637004681922E+03 -0.21183E-04 -0.11933E-06 376 0.160E-03 0.153E-03
DAV: 17 -0.637004702038E+03 -0.20116E-04 -0.91627E-07 424 0.117E-03 0.120E-03
DAV: 18 -0.637004725684E+03 -0.23646E-04 -0.12918E-06 408 0.108E-03 0.784E-04
DAV: 19 -0.637004744289E+03 -0.18605E-04 -0.16449E-06 432 0.969E-04 0.710E-04
DAV: 20 -0.637004748415E+03 -0.41261E-05 -0.44463E-07 368 0.663E-04
12 F= -.63700475E+03 E0= -.63701583E+03 d E =-.129738E+01
curvature: -2.26 expect dE=-0.177E+01 dE for cont linesearch -0.308E-05
trial: gam= 0.65728 g(F)= 0.784E+00 g(S)= 0.000E+00 ort = 0.167E-02 (trialstep = 0.129E+01)
search vector abs. value= 0.167E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.637461207237E+03 -0.45646E+00 -0.63723E+01 672 0.857E+00 0.250E+00
DAV: 2 -0.637729033042E+03 -0.26783E+00 -0.29371E+00 792 0.222E+00 0.984E-01
DAV: 3 -0.637732649816E+03 -0.36168E-02 -0.16182E-01 840 0.612E-01 0.888E-01
DAV: 4 -0.637731735015E+03 0.91480E-03 -0.55816E-02 880 0.344E-01 0.684E-01
DAV: 5 -0.637727456104E+03 0.42789E-02 -0.24131E-02 864 0.240E-01 0.380E-01
DAV: 6 -0.637728006582E+03 -0.55048E-03 -0.15270E-02 792 0.163E-01 0.190E-01
DAV: 7 -0.637727141733E+03 0.86485E-03 -0.47526E-03 832 0.982E-02 0.100E-01
DAV: 8 -0.637727069431E+03 0.72303E-04 -0.10508E-03 768 0.462E-02 0.751E-02
DAV: 9 -0.637727017912E+03 0.51518E-04 -0.40954E-04 808 0.306E-02 0.434E-02
DAV: 10 -0.637727030827E+03 -0.12915E-04 -0.20096E-04 792 0.208E-02 0.221E-02
DAV: 11 -0.637727035423E+03 -0.45957E-05 -0.54288E-05 552 0.114E-02
13 F= -.63772704E+03 E0= -.63773368E+03 d E =-.722287E+00
trial-energy change: -0.722287 1 .order -0.722757 -1.014612 -0.430902
step: 2.2451(harm= 2.2451) dis= 0.19300 next Energy= -637.886553 (dE=-0.882E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.637749421684E+03 -0.22391E-01 -0.34146E+01 664 0.619E+00 0.183E+00
DAV: 2 -0.637890133398E+03 -0.14071E+00 -0.15479E+00 816 0.164E+00 0.732E-01
DAV: 3 -0.637892965090E+03 -0.28317E-02 -0.88590E-02 808 0.493E-01 0.659E-01
DAV: 4 -0.637889460352E+03 0.35047E-02 -0.35546E-02 880 0.308E-01 0.482E-01
DAV: 5 -0.637887784596E+03 0.16758E-02 -0.10999E-02 832 0.176E-01 0.269E-01
DAV: 6 -0.637888374050E+03 -0.58945E-03 -0.73456E-03 816 0.118E-01 0.154E-01
DAV: 7 -0.637887835703E+03 0.53835E-03 -0.35957E-03 832 0.797E-02 0.705E-02
DAV: 8 -0.637887764310E+03 0.71393E-04 -0.86271E-04 800 0.387E-02 0.479E-02
DAV: 9 -0.637887752001E+03 0.12309E-04 -0.17640E-04 768 0.210E-02 0.296E-02
DAV: 10 -0.637887767988E+03 -0.15987E-04 -0.91482E-05 760 0.134E-02 0.163E-02
DAV: 11 -0.637887779380E+03 -0.11392E-04 -0.27979E-05 448 0.759E-03 0.715E-03
DAV: 12 -0.637887789850E+03 -0.10470E-04 -0.85988E-06 400 0.456E-03 0.563E-03
DAV: 13 -0.637887797840E+03 -0.79890E-05 -0.47414E-06 384 0.317E-03
14 F= -.63788780E+03 E0= -.63789191E+03 d E =-.883049E+00
curvature: -2.39 expect dE=-0.232E+01 dE for cont linesearch -0.301E-04
trial: gam= 1.10794 g(F)= 0.972E+00 g(S)= 0.000E+00 ort = 0.459E-02 (trialstep = 0.817E+00)
search vector abs. value= 0.303E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.638320862495E+03 -0.43307E+00 -0.37043E+01 664 0.681E+00 0.195E+00
DAV: 2 -0.638487367505E+03 -0.16651E+00 -0.18457E+00 832 0.185E+00 0.890E-01
DAV: 3 -0.638482654559E+03 0.47129E-02 -0.67762E-02 880 0.401E-01 0.720E-01
DAV: 4 -0.638483170956E+03 -0.51640E-03 -0.17773E-02 832 0.180E-01 0.501E-01
DAV: 5 -0.638482636887E+03 0.53407E-03 -0.21749E-02 848 0.183E-01 0.307E-01
DAV: 6 -0.638481221327E+03 0.14156E-02 -0.12020E-02 856 0.139E-01 0.132E-01
DAV: 7 -0.638480929678E+03 0.29165E-03 -0.28465E-03 792 0.714E-02 0.841E-02
DAV: 8 -0.638480881114E+03 0.48565E-04 -0.46248E-04 760 0.330E-02 0.593E-02
DAV: 9 -0.638480879781E+03 0.13328E-05 -0.20848E-04 808 0.216E-02 0.362E-02
DAV: 10 -0.638480894595E+03 -0.14814E-04 -0.14237E-04 816 0.181E-02 0.195E-02
DAV: 11 -0.638480900565E+03 -0.59699E-05 -0.51926E-05 552 0.108E-02
15 F= -.63848090E+03 E0= -.63848534E+03 d E =-.593103E+00
trial-energy change: -0.593103 1 .order -0.595399 -0.797977 -0.392821
step: 1.6675(harm= 1.6084) dis= 0.18233 next Energy= -638.682943 (dE=-0.795E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.638511176109E+03 -0.30282E-01 -0.40059E+01 664 0.707E+00 0.201E+00
DAV: 2 -0.638687121180E+03 -0.17595E+00 -0.19446E+00 808 0.191E+00 0.869E-01
DAV: 3 -0.638685221749E+03 0.18994E-02 -0.10663E-01 864 0.471E-01 0.758E-01
DAV: 4 -0.638686309177E+03 -0.10874E-02 -0.21009E-02 856 0.198E-01 0.558E-01
DAV: 5 -0.638685421398E+03 0.88778E-03 -0.23110E-02 840 0.179E-01 0.375E-01
DAV: 6 -0.638684228582E+03 0.11928E-02 -0.14740E-02 840 0.148E-01 0.157E-01
DAV: 7 -0.638683715612E+03 0.51297E-03 -0.42487E-03 792 0.880E-02 0.898E-02
DAV: 8 -0.638683665069E+03 0.50542E-04 -0.72785E-04 752 0.390E-02 0.634E-02
DAV: 9 -0.638683650593E+03 0.14476E-04 -0.23492E-04 816 0.198E-02 0.467E-02
DAV: 10 -0.638683662976E+03 -0.12383E-04 -0.15476E-04 792 0.165E-02 0.248E-02
DAV: 11 -0.638683680722E+03 -0.17746E-04 -0.80162E-05 704 0.115E-02 0.132E-02
DAV: 12 -0.638683688987E+03 -0.82652E-05 -0.22528E-05 440 0.764E-03
16 F= -.63868369E+03 E0= -.63868876E+03 d E =-.795891E+00
curvature: -2.48 expect dE=-0.134E+01 dE for cont linesearch -0.221E-05
trial: gam= 0.52441 g(F)= 0.541E+00 g(S)= 0.000E+00 ort = 0.164E-02 (trialstep = 0.987E+00)
search vector abs. value= 0.138E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.638989656478E+03 -0.30598E+00 -0.23922E+01 664 0.550E+00 0.161E+00
DAV: 2 -0.639089489590E+03 -0.99833E-01 -0.11505E+00 808 0.148E+00 0.717E-01
DAV: 3 -0.639091177476E+03 -0.16879E-02 -0.85052E-02 832 0.514E-01 0.640E-01
DAV: 4 -0.639084497495E+03 0.66800E-02 -0.38679E-02 816 0.322E-01 0.441E-01
DAV: 5 -0.639084628169E+03 -0.13067E-03 -0.16050E-02 824 0.168E-01 0.288E-01
DAV: 6 -0.639084178158E+03 0.45001E-03 -0.11161E-02 840 0.129E-01 0.178E-01
DAV: 7 -0.639083897088E+03 0.28107E-03 -0.37702E-03 848 0.836E-02 0.769E-02
DAV: 8 -0.639083749798E+03 0.14729E-03 -0.97379E-04 848 0.455E-02 0.386E-02
DAV: 9 -0.639083756311E+03 -0.65127E-05 -0.17904E-04 792 0.197E-02 0.264E-02
DAV: 10 -0.639083767618E+03 -0.11306E-04 -0.41922E-05 528 0.911E-03 0.161E-02
DAV: 11 -0.639083787019E+03 -0.19402E-04 -0.32224E-05 448 0.753E-03 0.104E-02
DAV: 12 -0.639083792955E+03 -0.59355E-05 -0.18445E-05 408 0.575E-03
17 F= -.63908379E+03 E0= -.63908953E+03 d E =-.400104E+00
trial-energy change: -0.400104 1 .order -0.400965 -0.534582 -0.267349
step: 1.9741(harm= 1.9741) dis= 0.13853 next Energy= -639.218387 (dE=-0.535E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639129449177E+03 -0.45662E-01 -0.23921E+01 664 0.549E+00 0.159E+00
DAV: 2 -0.639230729367E+03 -0.10128E+00 -0.11599E+00 824 0.148E+00 0.724E-01
DAV: 3 -0.639233061682E+03 -0.23323E-02 -0.10406E-01 872 0.563E-01 0.650E-01
DAV: 4 -0.639223896427E+03 0.91653E-02 -0.44130E-02 856 0.345E-01 0.427E-01
DAV: 5 -0.639224688879E+03 -0.79245E-03 -0.18440E-02 808 0.176E-01 0.308E-01
DAV: 6 -0.639223661919E+03 0.10270E-02 -0.11431E-02 856 0.126E-01 0.181E-01
DAV: 7 -0.639223608321E+03 0.53598E-04 -0.29517E-03 824 0.728E-02 0.812E-02
DAV: 8 -0.639223465291E+03 0.14303E-03 -0.10030E-03 808 0.452E-02 0.362E-02
DAV: 9 -0.639223464454E+03 0.83791E-06 -0.18203E-04 792 0.206E-02 0.225E-02
DAV: 10 -0.639223472376E+03 -0.79220E-05 -0.43047E-05 560 0.929E-03
18 F= -.63922347E+03 E0= -.63922954E+03 d E =-.539783E+00
curvature: -2.51 expect dE=-0.772E+00 dE for cont linesearch -0.334E-03
trial: gam= 0.52407 g(F)= 0.308E+00 g(S)= 0.000E+00 ort = 0.135E-01 (trialstep = 0.118E+01)
search vector abs. value= 0.700E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639403189895E+03 -0.17973E+00 -0.18033E+01 664 0.475E+00 0.145E+00
DAV: 2 -0.639485466300E+03 -0.82276E-01 -0.92307E-01 832 0.132E+00 0.645E-01
DAV: 3 -0.639486037647E+03 -0.57135E-03 -0.99730E-02 880 0.578E-01 0.558E-01
DAV: 4 -0.639476327482E+03 0.97102E-02 -0.31108E-02 848 0.333E-01 0.327E-01
DAV: 5 -0.639477664553E+03 -0.13371E-02 -0.18025E-02 792 0.173E-01 0.267E-01
DAV: 6 -0.639476456956E+03 0.12076E-02 -0.80022E-03 808 0.106E-01 0.146E-01
DAV: 7 -0.639476494152E+03 -0.37196E-04 -0.15931E-03 800 0.506E-02 0.783E-02
DAV: 8 -0.639476446526E+03 0.47626E-04 -0.75868E-04 816 0.329E-02 0.347E-02
DAV: 9 -0.639476432914E+03 0.13613E-04 -0.17418E-04 800 0.189E-02 0.176E-02
DAV: 10 -0.639476436435E+03 -0.35216E-05 -0.48455E-05 560 0.958E-03
19 F= -.63947644E+03 E0= -.63948283E+03 d E =-.252964E+00
trial-energy change: -0.252964 1 .order -0.252901 -0.372711 -0.133090
step: 1.8421(harm= 1.8421) dis= 0.07806 next Energy= -639.513333 (dE=-0.290E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639491576315E+03 -0.15143E-01 -0.55340E+00 680 0.262E+00 0.787E-01
DAV: 2 -0.639515987883E+03 -0.24412E-01 -0.27077E-01 840 0.723E-01 0.344E-01
DAV: 3 -0.639516023939E+03 -0.36057E-04 -0.21600E-02 896 0.295E-01 0.290E-01
DAV: 4 -0.639513607645E+03 0.24163E-02 -0.80611E-03 888 0.176E-01 0.174E-01
DAV: 5 -0.639513947900E+03 -0.34026E-03 -0.50089E-03 800 0.928E-02 0.138E-01
DAV: 6 -0.639513623502E+03 0.32440E-03 -0.23646E-03 816 0.574E-02 0.736E-02
DAV: 7 -0.639513627306E+03 -0.38039E-05 -0.47521E-04 800 0.273E-02 0.375E-02
DAV: 8 -0.639513617684E+03 0.96216E-05 -0.21039E-04 816 0.171E-02 0.185E-02
DAV: 9 -0.639513617322E+03 0.36202E-06 -0.46330E-05 528 0.967E-03
20 F= -.63951362E+03 E0= -.63952010E+03 d E =-.290145E+00
curvature: -2.05 expect dE=-0.276E+00 dE for cont linesearch -0.946E-07
trial: gam= 0.41493 g(F)= 0.135E+00 g(S)= 0.000E+00 ort = 0.180E-03 (trialstep = 0.132E+01)
search vector abs. value= 0.255E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639607645397E+03 -0.94028E-01 -0.66455E+00 664 0.302E+00 0.892E-01
DAV: 2 -0.639636894045E+03 -0.29249E-01 -0.33760E-01 808 0.841E-01 0.377E-01
DAV: 3 -0.639636648715E+03 0.24533E-03 -0.23154E-02 808 0.229E-01 0.290E-01
DAV: 4 -0.639636251633E+03 0.39708E-03 -0.12172E-02 832 0.141E-01 0.235E-01
DAV: 5 -0.639635509216E+03 0.74242E-03 -0.49471E-03 800 0.876E-02 0.117E-01
DAV: 6 -0.639635605903E+03 -0.96687E-04 -0.20915E-03 848 0.630E-02 0.713E-02
DAV: 7 -0.639635481579E+03 0.12432E-03 -0.84085E-04 856 0.462E-02 0.354E-02
DAV: 8 -0.639635482317E+03 -0.73893E-06 -0.20512E-04 840 0.185E-02 0.289E-02
DAV: 9 -0.639635477812E+03 0.45054E-05 -0.74707E-05 552 0.109E-02
21 F= -.63963548E+03 E0= -.63964160E+03 d E =-.121860E+00
trial-energy change: -0.121860 1 .order -0.121324 -0.177326 -0.065321
step: 2.0503(harm= 2.0832) dis= 0.06964 next Energy= -639.653801 (dE=-0.140E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639645489142E+03 -0.10007E-01 -0.20742E+00 680 0.169E+00 0.494E-01
DAV: 2 -0.639654666615E+03 -0.91775E-02 -0.10542E-01 816 0.471E-01 0.209E-01
DAV: 3 -0.639654535201E+03 0.13141E-03 -0.70078E-03 808 0.126E-01 0.158E-01
DAV: 4 -0.639654443371E+03 0.91830E-04 -0.35758E-03 824 0.779E-02 0.128E-01
DAV: 5 -0.639654226986E+03 0.21638E-03 -0.15645E-03 800 0.496E-02 0.656E-02
DAV: 6 -0.639654239729E+03 -0.12743E-04 -0.65832E-04 840 0.355E-02 0.388E-02
DAV: 7 -0.639654210173E+03 0.29556E-04 -0.24612E-04 832 0.249E-02 0.200E-02
DAV: 8 -0.639654212107E+03 -0.19339E-05 -0.67051E-05 560 0.104E-02
22 F= -.63965421E+03 E0= -.63966009E+03 d E =-.140595E+00
curvature: -1.97 expect dE=-0.206E+00 dE for cont linesearch -0.358E-05
trial: gam= 0.74379 g(F)= 0.105E+00 g(S)= 0.000E+00 ort = 0.681E-03 (trialstep = 0.146E+01)
search vector abs. value= 0.247E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639711895863E+03 -0.57686E-01 -0.11339E+01 664 0.351E+00 0.916E-01
DAV: 2 -0.639759097517E+03 -0.47202E-01 -0.50550E-01 808 0.991E-01 0.434E-01
DAV: 3 -0.639758839634E+03 0.25788E-03 -0.39414E-02 856 0.379E-01 0.374E-01
DAV: 4 -0.639755691874E+03 0.31478E-02 -0.10743E-02 832 0.201E-01 0.240E-01
DAV: 5 -0.639756565901E+03 -0.87403E-03 -0.86546E-03 872 0.116E-01 0.223E-01
DAV: 6 -0.639755564678E+03 0.10012E-02 -0.46151E-03 848 0.838E-02 0.891E-02
DAV: 7 -0.639755641912E+03 -0.77234E-04 -0.70614E-04 784 0.352E-02 0.440E-02
DAV: 8 -0.639755610179E+03 0.31733E-04 -0.24176E-04 816 0.202E-02 0.204E-02
DAV: 9 -0.639755612734E+03 -0.25557E-05 -0.60633E-05 544 0.101E-02
23 F= -.63975561E+03 E0= -.63976082E+03 d E =-.101401E+00
trial-energy change: -0.101401 1 .order -0.100727 -0.153669 -0.047785
step: 2.0887(harm= 2.1229) dis= 0.11784 next Energy= -639.765891 (dE=-0.112E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639758276967E+03 -0.26668E-02 -0.20737E+00 680 0.150E+00 0.384E-01
DAV: 2 -0.639766494874E+03 -0.82179E-02 -0.88558E-02 792 0.422E-01 0.180E-01
DAV: 3 -0.639766527121E+03 -0.32246E-04 -0.66825E-03 856 0.155E-01 0.155E-01
DAV: 4 -0.639765976572E+03 0.55055E-03 -0.20691E-03 824 0.853E-02 0.974E-02
DAV: 5 -0.639766122651E+03 -0.14608E-03 -0.16448E-03 856 0.494E-02 0.888E-02
DAV: 6 -0.639765960092E+03 0.16256E-03 -0.82685E-04 848 0.356E-02 0.349E-02
DAV: 7 -0.639765977010E+03 -0.16918E-04 -0.13285E-04 784 0.153E-02 0.202E-02
DAV: 8 -0.639765972620E+03 0.43900E-05 -0.60025E-05 488 0.968E-03
24 F= -.63976597E+03 E0= -.63977094E+03 d E =-.111761E+00
curvature: -2.49 expect dE=-0.308E+00 dE for cont linesearch -0.297E-06
trial: gam= 1.15517 g(F)= 0.124E+00 g(S)= 0.000E+00 ort = 0.172E-03 (trialstep = 0.864E+00)
search vector abs. value= 0.454E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639826094197E+03 -0.60117E-01 -0.11382E+01 664 0.304E+00 0.756E-01
DAV: 2 -0.639862839621E+03 -0.36745E-01 -0.39318E-01 800 0.743E-01 0.329E-01
DAV: 3 -0.639862891097E+03 -0.51476E-04 -0.15028E-02 832 0.223E-01 0.271E-01
DAV: 4 -0.639862199646E+03 0.69145E-03 -0.40213E-03 816 0.124E-01 0.203E-01
DAV: 5 -0.639862225008E+03 -0.25362E-04 -0.28936E-03 800 0.756E-02 0.111E-01
DAV: 6 -0.639862138825E+03 0.86184E-04 -0.20544E-03 832 0.532E-02 0.647E-02
DAV: 7 -0.639862089937E+03 0.48887E-04 -0.49711E-04 824 0.297E-02 0.260E-02
DAV: 8 -0.639862080477E+03 0.94607E-05 -0.98678E-05 688 0.138E-02
25 F= -.63986208E+03 E0= -.63986662E+03 d E =-.961079E-01
trial-energy change: -0.096108 1 .order -0.095506 -0.107161 -0.083850
step: 2.9071(harm= 3.9723) dis= 0.28351 next Energy= -639.969161 (dE=-0.203E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639822425507E+03 0.39664E-01 -0.67989E+01 688 0.770E+00 0.172E+00
DAV: 2 -0.639968528711E+03 -0.14610E+00 -0.15866E+00 784 0.169E+00 0.672E-01
DAV: 3 -0.639970129264E+03 -0.16006E-02 -0.80854E-02 848 0.428E-01 0.609E-01
DAV: 4 -0.639968853654E+03 0.12756E-02 -0.22734E-02 856 0.216E-01 0.492E-01
DAV: 5 -0.639968447817E+03 0.40584E-03 -0.14813E-02 816 0.148E-01 0.308E-01
DAV: 6 -0.639967794246E+03 0.65357E-03 -0.94533E-03 840 0.151E-01 0.152E-01
DAV: 7 -0.639967362487E+03 0.43176E-03 -0.27895E-03 808 0.939E-02 0.616E-02
DAV: 8 -0.639967367276E+03 -0.47889E-05 -0.82863E-04 808 0.378E-02 0.484E-02
DAV: 9 -0.639967348089E+03 0.19187E-04 -0.16693E-04 792 0.175E-02 0.331E-02
DAV: 10 -0.639967344243E+03 0.38466E-05 -0.97994E-05 744 0.123E-02
26 F= -.63996734E+03 E0= -.63997087E+03 d E =-.201372E+00
curvature: -6.41 expect dE=-0.116E+01 dE for cont linesearch -0.350E-03
trial: gam= 1.00824 g(F)= 0.182E+00 g(S)= 0.000E+00 ort =-0.497E-02 (trialstep = 0.912E+00)
search vector abs. value= 0.633E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640004162032E+03 -0.36814E-01 -0.24462E+01 688 0.423E+00 0.112E+00
DAV: 2 -0.640084830537E+03 -0.80669E-01 -0.84766E-01 768 0.103E+00 0.398E-01
DAV: 3 -0.640088701068E+03 -0.38705E-02 -0.58788E-02 840 0.332E-01 0.431E-01
DAV: 4 -0.640086048152E+03 0.26529E-02 -0.14889E-02 824 0.173E-01 0.322E-01
DAV: 5 -0.640085972394E+03 0.75758E-04 -0.45804E-03 896 0.881E-02 0.234E-01
DAV: 6 -0.640085726054E+03 0.24634E-03 -0.24750E-03 856 0.799E-02 0.108E-01
DAV: 7 -0.640085689251E+03 0.36803E-04 -0.98410E-04 776 0.490E-02 0.380E-02
DAV: 8 -0.640085689568E+03 -0.31757E-06 -0.24746E-04 768 0.219E-02 0.291E-02
DAV: 9 -0.640085687107E+03 0.24618E-05 -0.45746E-05 560 0.940E-03
27 F= -.64008569E+03 E0= -.64008951E+03 d E =-.118343E+00
trial-energy change: -0.118343 1 .order -0.116064 -0.161177 -0.070952
step: 1.4877(harm= 1.6298) dis= 0.18467 next Energy= -640.108629 (dE=-0.141E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640079029258E+03 0.66603E-02 -0.96060E+00 696 0.262E+00 0.707E-01
DAV: 2 -0.640109677340E+03 -0.30648E-01 -0.32341E-01 768 0.655E-01 0.279E-01
DAV: 3 -0.640110063845E+03 -0.38651E-03 -0.14114E-02 816 0.191E-01 0.236E-01
DAV: 4 -0.640109374234E+03 0.68961E-03 -0.51982E-03 808 0.107E-01 0.179E-01
DAV: 5 -0.640109358577E+03 0.15657E-04 -0.26636E-03 848 0.659E-02 0.121E-01
DAV: 6 -0.640109153182E+03 0.20540E-03 -0.12446E-03 840 0.557E-02 0.449E-02
DAV: 7 -0.640109174451E+03 -0.21269E-04 -0.32096E-04 760 0.254E-02 0.245E-02
DAV: 8 -0.640109168805E+03 0.56459E-05 -0.92640E-05 632 0.120E-02
28 F= -.64010917E+03 E0= -.64011330E+03 d E =-.141825E+00
curvature: -2.80 expect dE=-0.269E+00 dE for cont linesearch -0.123E-04
trial: gam= 0.11185 g(F)= 0.959E-01 g(S)= 0.000E+00 ort = 0.167E-02 (trialstep = 0.103E+01)
search vector abs. value= 0.104E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640185405861E+03 -0.76231E-01 -0.22589E+00 664 0.163E+00 0.479E-01
DAV: 2 -0.640194259837E+03 -0.88540E-02 -0.10265E-01 784 0.450E-01 0.221E-01
DAV: 3 -0.640194292834E+03 -0.32996E-04 -0.13441E-02 832 0.190E-01 0.189E-01
DAV: 4 -0.640193514619E+03 0.77821E-03 -0.50202E-03 824 0.991E-02 0.116E-01
DAV: 5 -0.640193465023E+03 0.49596E-04 -0.20323E-03 880 0.580E-02 0.858E-02
DAV: 6 -0.640193387944E+03 0.77079E-04 -0.60129E-04 808 0.382E-02 0.403E-02
DAV: 7 -0.640193408572E+03 -0.20628E-04 -0.16749E-04 776 0.170E-02 0.213E-02
DAV: 8 -0.640193404579E+03 0.39930E-05 -0.65347E-05 544 0.105E-02
29 F= -.64019340E+03 E0= -.64019668E+03 d E =-.842358E-01
trial-energy change: -0.084236 1 .order -0.084046 -0.098750 -0.069342
step: 3.1903(harm= 3.4500) dis= 0.09684 next Energy= -640.268160 (dE=-0.159E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640232515041E+03 -0.39106E-01 -0.10078E+01 664 0.345E+00 0.103E+00
DAV: 2 -0.640272790829E+03 -0.40276E-01 -0.46341E-01 784 0.945E-01 0.438E-01
DAV: 3 -0.640273268376E+03 -0.47755E-03 -0.48587E-02 800 0.353E-01 0.379E-01
DAV: 4 -0.640270533343E+03 0.27350E-02 -0.20308E-02 800 0.195E-01 0.242E-01
DAV: 5 -0.640270347096E+03 0.18625E-03 -0.84549E-03 856 0.120E-01 0.169E-01
DAV: 6 -0.640269964507E+03 0.38259E-03 -0.27388E-03 824 0.840E-02 0.742E-02
DAV: 7 -0.640270036558E+03 -0.72051E-04 -0.71582E-04 776 0.361E-02 0.438E-02
DAV: 8 -0.640270010672E+03 0.25885E-04 -0.24115E-04 792 0.207E-02 0.237E-02
DAV: 9 -0.640270013914E+03 -0.32414E-05 -0.84216E-05 576 0.112E-02
30 F= -.64027001E+03 E0= -.64027221E+03 d E =-.160845E+00
curvature: -1.85 expect dE=-0.186E+00 dE for cont linesearch -0.721E-04
trial: gam= 1.01073 g(F)= 0.101E+00 g(S)= 0.000E+00 ort = 0.202E-02 (trialstep = 0.720E+00)
search vector abs. value= 0.211E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640325780537E+03 -0.55770E-01 -0.28941E+00 672 0.167E+00 0.476E-01
DAV: 2 -0.640334427787E+03 -0.86473E-02 -0.10704E-01 784 0.446E-01 0.215E-01
DAV: 3 -0.640334648392E+03 -0.22060E-03 -0.13007E-02 824 0.181E-01 0.193E-01
DAV: 4 -0.640333992693E+03 0.65570E-03 -0.48099E-03 816 0.920E-02 0.123E-01
DAV: 5 -0.640333919771E+03 0.72922E-04 -0.13984E-03 832 0.544E-02 0.877E-02
DAV: 6 -0.640333883252E+03 0.36519E-04 -0.54888E-04 792 0.375E-02 0.424E-02
DAV: 7 -0.640333914245E+03 -0.30993E-04 -0.22589E-04 800 0.194E-02 0.239E-02
DAV: 8 -0.640333902520E+03 0.11725E-04 -0.99699E-05 576 0.121E-02 0.116E-02
DAV: 9 -0.640333904657E+03 -0.21372E-05 -0.31574E-05 424 0.624E-03
31 F= -.64033390E+03 E0= -.64033638E+03 d E =-.638907E-01
trial-energy change: -0.063891 1 .order -0.063755 -0.074034 -0.053476
step: 2.3763(harm= 2.5928) dis= 0.07619 next Energy= -640.397067 (dE=-0.127E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640351513748E+03 -0.17611E-01 -0.15408E+01 672 0.389E+00 0.112E+00
DAV: 2 -0.640401475888E+03 -0.49962E-01 -0.59078E-01 784 0.101E+00 0.468E-01
DAV: 3 -0.640402269062E+03 -0.79317E-03 -0.45580E-02 800 0.333E-01 0.402E-01
DAV: 4 -0.640400453870E+03 0.18152E-02 -0.21031E-02 784 0.180E-01 0.281E-01
DAV: 5 -0.640400077742E+03 0.37613E-03 -0.76506E-03 808 0.118E-01 0.179E-01
DAV: 6 -0.640399775755E+03 0.30199E-03 -0.32244E-03 824 0.918E-02 0.780E-02
DAV: 7 -0.640399830605E+03 -0.54849E-04 -0.11152E-03 784 0.457E-02 0.459E-02
DAV: 8 -0.640399778841E+03 0.51764E-04 -0.32475E-04 816 0.253E-02 0.236E-02
DAV: 9 -0.640399783252E+03 -0.44115E-05 -0.86442E-05 720 0.115E-02
32 F= -.64039978E+03 E0= -.64040331E+03 d E =-.129769E+00
curvature: -2.63 expect dE=-0.219E+00 dE for cont linesearch -0.174E-03
trial: gam= 0.71131 g(F)= 0.833E-01 g(S)= 0.000E+00 ort = 0.374E-02 (trialstep = 0.105E+01)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640453070241E+03 -0.53291E-01 -0.67253E+00 664 0.241E+00 0.637E-01
DAV: 2 -0.640474699029E+03 -0.21629E-01 -0.23105E-01 824 0.589E-01 0.264E-01
DAV: 3 -0.640474512857E+03 0.18617E-03 -0.81885E-03 872 0.136E-01 0.204E-01
DAV: 4 -0.640474806747E+03 -0.29389E-03 -0.56115E-03 864 0.760E-02 0.178E-01
DAV: 5 -0.640474322349E+03 0.48440E-03 -0.36142E-03 840 0.607E-02 0.714E-02
DAV: 6 -0.640474358072E+03 -0.35722E-04 -0.93800E-04 808 0.378E-02 0.418E-02
DAV: 7 -0.640474326825E+03 0.31246E-04 -0.23109E-04 800 0.217E-02 0.241E-02
DAV: 8 -0.640474327075E+03 -0.24925E-06 -0.36771E-05 544 0.939E-03
33 F= -.64047433E+03 E0= -.64047837E+03 d E =-.745438E-01
trial-energy change: -0.074544 1 .order -0.074360 -0.090407 -0.058314
step: 2.8013(harm= 2.9614) dis= 0.08407 next Energy= -640.523712 (dE=-0.124E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640463721226E+03 0.10606E-01 -0.18818E+01 656 0.406E+00 0.109E+00
DAV: 2 -0.640527970352E+03 -0.64249E-01 -0.68588E-01 824 0.986E-01 0.445E-01
DAV: 3 -0.640527045222E+03 0.92513E-03 -0.20084E-02 864 0.226E-01 0.324E-01
DAV: 4 -0.640527975995E+03 -0.93077E-03 -0.11667E-02 864 0.122E-01 0.268E-01
DAV: 5 -0.640526915757E+03 0.10602E-02 -0.10450E-02 840 0.104E-01 0.130E-01
DAV: 6 -0.640526815955E+03 0.99802E-04 -0.29972E-03 832 0.653E-02 0.662E-02
DAV: 7 -0.640526751972E+03 0.63983E-04 -0.60299E-04 800 0.378E-02 0.422E-02
DAV: 8 -0.640526756979E+03 -0.50079E-05 -0.16915E-04 832 0.180E-02 0.344E-02
DAV: 9 -0.640526752538E+03 0.44413E-05 -0.11872E-04 728 0.133E-02 0.184E-02
DAV: 10 -0.640526753701E+03 -0.11628E-05 -0.51239E-05 488 0.859E-03
34 F= -.64052675E+03 E0= -.64053140E+03 d E =-.126970E+00
curvature: -3.34 expect dE=-0.232E+00 dE for cont linesearch -0.294E-03
trial: gam= 0.78416 g(F)= 0.693E-01 g(S)= 0.000E+00 ort = 0.415E-02 (trialstep = 0.140E+01)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640557099346E+03 -0.30347E-01 -0.98918E+00 656 0.312E+00 0.840E-01
DAV: 2 -0.640592956109E+03 -0.35857E-01 -0.38161E-01 816 0.795E-01 0.351E-01
DAV: 3 -0.640592273036E+03 0.68307E-03 -0.12978E-02 904 0.178E-01 0.257E-01
DAV: 4 -0.640592517925E+03 -0.24489E-03 -0.40484E-03 840 0.828E-02 0.180E-01
DAV: 5 -0.640592179838E+03 0.33809E-03 -0.44528E-03 832 0.760E-02 0.973E-02
DAV: 6 -0.640592137378E+03 0.42460E-04 -0.20945E-03 816 0.491E-02 0.628E-02
DAV: 7 -0.640592044275E+03 0.93103E-04 -0.55183E-04 800 0.287E-02 0.322E-02
DAV: 8 -0.640592042661E+03 0.16137E-05 -0.83526E-05 672 0.124E-02
35 F= -.64059204E+03 E0= -.64059744E+03 d E =-.652890E-01
trial-energy change: -0.065289 1 .order -0.064944 -0.101395 -0.028494
step: 1.9238(harm= 1.9443) dis= 0.03399 next Energy= -640.597420 (dE=-0.707E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640592851042E+03 -0.80677E-03 -0.13967E+00 656 0.117E+00 0.313E-01
DAV: 2 -0.640597759966E+03 -0.49089E-02 -0.52004E-02 816 0.299E-01 0.130E-01
DAV: 3 -0.640597691772E+03 0.68194E-04 -0.20609E-03 880 0.675E-02 0.993E-02
DAV: 4 -0.640597774211E+03 -0.82439E-04 -0.14409E-03 864 0.384E-02 0.879E-02
DAV: 5 -0.640597648585E+03 0.12563E-03 -0.99491E-04 824 0.315E-02 0.342E-02
DAV: 6 -0.640597663742E+03 -0.15157E-04 -0.21830E-04 800 0.179E-02 0.220E-02
DAV: 7 -0.640597655839E+03 0.79035E-05 -0.50829E-05 568 0.993E-03
36 F= -.64059766E+03 E0= -.64060340E+03 d E =-.709021E-01
curvature: -2.62 expect dE=-0.109E+00 dE for cont linesearch -0.643E-05
trial: gam= 0.62071 g(F)= 0.414E-01 g(S)= 0.000E+00 ort = 0.693E-03 (trialstep = 0.150E+01)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640619009949E+03 -0.21346E-01 -0.63390E+00 664 0.252E+00 0.683E-01
DAV: 2 -0.640639723580E+03 -0.20714E-01 -0.23247E-01 816 0.628E-01 0.289E-01
DAV: 3 -0.640639413394E+03 0.31019E-03 -0.10151E-02 784 0.166E-01 0.215E-01
DAV: 4 -0.640639530702E+03 -0.11731E-03 -0.51747E-03 832 0.955E-02 0.169E-01
DAV: 5 -0.640639400172E+03 0.13053E-03 -0.45062E-03 808 0.712E-02 0.107E-01
DAV: 6 -0.640639215638E+03 0.18453E-03 -0.17348E-03 840 0.531E-02 0.435E-02
DAV: 7 -0.640639207562E+03 0.80762E-05 -0.34331E-04 776 0.271E-02 0.267E-02
DAV: 8 -0.640639198227E+03 0.93348E-05 -0.93541E-05 664 0.140E-02
37 F= -.64063920E+03 E0= -.64064576E+03 d E =-.415424E-01
trial-energy change: -0.041542 1 .order -0.041327 -0.062808 -0.019846
step: 2.1686(harm= 2.1974) dis= 0.02521 next Energy= -640.643610 (dE=-0.460E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640639731111E+03 -0.52355E-03 -0.12410E+00 656 0.112E+00 0.301E-01
DAV: 2 -0.640643819304E+03 -0.40882E-02 -0.45108E-02 824 0.278E-01 0.129E-01
DAV: 3 -0.640643830370E+03 -0.11067E-04 -0.24549E-03 816 0.749E-02 0.107E-01
DAV: 4 -0.640643764579E+03 0.65791E-04 -0.14024E-03 808 0.438E-02 0.806E-02
DAV: 5 -0.640643732689E+03 0.31890E-04 -0.59682E-04 808 0.303E-02 0.427E-02
DAV: 6 -0.640643722991E+03 0.96988E-05 -0.23403E-04 800 0.236E-02 0.207E-02
DAV: 7 -0.640643724152E+03 -0.11616E-05 -0.77508E-05 608 0.123E-02
38 F= -.64064372E+03 E0= -.64065058E+03 d E =-.460683E-01
curvature: -3.09 expect dE=-0.647E-01 dE for cont linesearch -0.230E-05
trial: gam= 0.47545 g(F)= 0.209E-01 g(S)= 0.000E+00 ort = 0.296E-03 (trialstep = 0.164E+01)
search vector abs. value= 0.478E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640656316951E+03 -0.12594E-01 -0.31053E+00 672 0.177E+00 0.503E-01
DAV: 2 -0.640666879481E+03 -0.10563E-01 -0.11684E-01 816 0.454E-01 0.201E-01
DAV: 3 -0.640666677934E+03 0.20155E-03 -0.52071E-03 800 0.115E-01 0.149E-01
DAV: 4 -0.640666767035E+03 -0.89101E-04 -0.26662E-03 832 0.650E-02 0.122E-01
DAV: 5 -0.640666620882E+03 0.14615E-03 -0.20105E-03 792 0.500E-02 0.687E-02
DAV: 6 -0.640666566157E+03 0.54725E-04 -0.67955E-04 816 0.366E-02 0.303E-02
DAV: 7 -0.640666564063E+03 0.20940E-05 -0.17995E-04 792 0.186E-02 0.202E-02
DAV: 8 -0.640666560578E+03 0.34852E-05 -0.42887E-05 504 0.926E-03
39 F= -.64066656E+03 E0= -.64067367E+03 d E =-.228364E-01
trial-energy change: -0.022836 1 .order -0.022836 -0.034472 -0.011201
step: 2.4238(harm= 2.4238) dis= 0.01714 next Energy= -640.669256 (dE=-0.255E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640666921249E+03 -0.35719E-03 -0.72018E-01 672 0.853E-01 0.244E-01
DAV: 2 -0.640669396565E+03 -0.24753E-02 -0.27067E-02 816 0.219E-01 0.985E-02
DAV: 3 -0.640669402898E+03 -0.63327E-05 -0.17211E-03 832 0.581E-02 0.827E-02
DAV: 4 -0.640669350143E+03 0.52755E-04 -0.10488E-03 816 0.342E-02 0.614E-02
DAV: 5 -0.640669325212E+03 0.24931E-04 -0.39536E-04 816 0.232E-02 0.294E-02
DAV: 6 -0.640669325615E+03 -0.40323E-06 -0.14097E-04 816 0.177E-02 0.164E-02
DAV: 7 -0.640669325733E+03 -0.11816E-06 -0.49005E-05 520 0.903E-03
40 F= -.64066933E+03 E0= -.64067646E+03 d E =-.256016E-01
curvature: -2.75 expect dE=-0.335E-01 dE for cont linesearch -0.613E-06
trial: gam= 0.57014 g(F)= 0.122E-01 g(S)= 0.000E+00 ort = 0.103E-03 (trialstep = 0.179E+01)
search vector abs. value= 0.279E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640675803506E+03 -0.64779E-02 -0.25679E+00 672 0.152E+00 0.415E-01
DAV: 2 -0.640683947250E+03 -0.81437E-02 -0.87986E-02 800 0.384E-01 0.166E-01
DAV: 3 -0.640683849614E+03 0.97636E-04 -0.34063E-03 896 0.871E-02 0.123E-01
DAV: 4 -0.640683936656E+03 -0.87042E-04 -0.11641E-03 880 0.409E-02 0.912E-02
DAV: 5 -0.640683845221E+03 0.91434E-04 -0.13329E-03 840 0.365E-02 0.499E-02
DAV: 6 -0.640683842270E+03 0.29510E-05 -0.52931E-04 840 0.242E-02 0.308E-02
DAV: 7 -0.640683818800E+03 0.23470E-04 -0.12736E-04 736 0.146E-02 0.147E-02
DAV: 8 -0.640683819125E+03 -0.32418E-06 -0.21490E-05 400 0.644E-03
41 F= -.64068382E+03 E0= -.64069104E+03 d E =-.144934E-01
trial-energy change: -0.014493 1 .order -0.014428 -0.021966 -0.006889
step: 2.5835(harm= 2.6133) dis= 0.01741 next Energy= -640.685341 (dE=-0.160E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640683906167E+03 -0.87367E-04 -0.49828E-01 672 0.670E-01 0.182E-01
DAV: 2 -0.640685460309E+03 -0.15541E-02 -0.16733E-02 808 0.169E-01 0.732E-02
DAV: 3 -0.640685455728E+03 0.45813E-05 -0.73973E-04 888 0.389E-02 0.579E-02
DAV: 4 -0.640685469342E+03 -0.13615E-04 -0.42649E-04 856 0.218E-02 0.499E-02
DAV: 5 -0.640685435396E+03 0.33947E-04 -0.22640E-04 784 0.167E-02 0.194E-02
DAV: 6 -0.640685441731E+03 -0.63352E-05 -0.58482E-05 576 0.104E-02
42 F= -.64068544E+03 E0= -.64069264E+03 d E =-.161160E-01
curvature: -2.97 expect dE=-0.301E-01 dE for cont linesearch -0.524E-05
trial: gam= 0.81624 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.222E-03 (trialstep = 0.187E+01)
search vector abs. value= 0.291E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640688289064E+03 -0.28537E-02 -0.25319E+00 672 0.158E+00 0.421E-01
DAV: 2 -0.640696316770E+03 -0.80277E-02 -0.88500E-02 816 0.392E-01 0.174E-01
DAV: 3 -0.640696234260E+03 0.82510E-04 -0.37344E-03 864 0.888E-02 0.129E-01
DAV: 4 -0.640696385517E+03 -0.15126E-03 -0.21062E-03 856 0.484E-02 0.110E-01
DAV: 5 -0.640696193015E+03 0.19250E-03 -0.18057E-03 840 0.408E-02 0.507E-02
DAV: 6 -0.640696188381E+03 0.46334E-05 -0.47193E-04 824 0.262E-02 0.280E-02
DAV: 7 -0.640696173862E+03 0.14519E-04 -0.11978E-04 776 0.146E-02 0.156E-02
DAV: 8 -0.640696172696E+03 0.11664E-05 -0.23700E-05 416 0.670E-03
43 F= -.64069617E+03 E0= -.64070345E+03 d E =-.107310E-01
trial-energy change: -0.010731 1 .order -0.010645 -0.019324 -0.001966
step: 2.0747(harm= 2.0814) dis= 0.01325 next Energy= -640.696281 (dE=-0.108E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640696190479E+03 -0.16616E-04 -0.30615E-02 680 0.174E-01 0.489E-02
DAV: 2 -0.640696299790E+03 -0.10931E-03 -0.11566E-03 832 0.449E-02 0.232E-02
DAV: 3 -0.640696308983E+03 -0.91930E-05 -0.15692E-04 664 0.148E-02 0.242E-02
DAV: 4 -0.640696293819E+03 0.15164E-04 -0.68579E-05 480 0.943E-03 0.119E-02
DAV: 5 -0.640696295764E+03 -0.19445E-05 -0.12778E-05 376 0.516E-03
44 F= -.64069630E+03 E0= -.64070356E+03 d E =-.108540E-01
curvature: -2.92 expect dE=-0.192E-01 dE for cont linesearch -0.260E-06
trial: gam= 0.66096 g(F)= 0.656E-02 g(S)= 0.000E+00 ort = 0.509E-04 (trialstep = 0.191E+01)
search vector abs. value= 0.193E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640698685417E+03 -0.23916E-02 -0.19040E+00 664 0.132E+00 0.342E-01
DAV: 2 -0.640704194033E+03 -0.55086E-02 -0.60626E-02 808 0.315E-01 0.146E-01
DAV: 3 -0.640704168929E+03 0.25105E-04 -0.24131E-03 880 0.720E-02 0.109E-01
DAV: 4 -0.640704270698E+03 -0.10177E-03 -0.12845E-03 864 0.385E-02 0.917E-02
DAV: 5 -0.640704151489E+03 0.11921E-03 -0.12086E-03 856 0.342E-02 0.443E-02
DAV: 6 -0.640704142313E+03 0.91758E-05 -0.36594E-04 840 0.220E-02 0.245E-02
DAV: 7 -0.640704129314E+03 0.12999E-04 -0.86719E-05 592 0.121E-02 0.130E-02
DAV: 8 -0.640704128830E+03 0.48406E-06 -0.16688E-05 400 0.570E-03
45 F= -.64070413E+03 E0= -.64071117E+03 d E =-.783307E-02
trial-energy change: -0.007833 1 .order -0.007805 -0.012608 -0.003002
step: 2.5079(harm= 2.5079) dis= 0.01602 next Energy= -640.704570 (dE=-0.827E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640704082480E+03 0.46834E-04 -0.18617E-01 664 0.413E-01 0.108E-01
DAV: 2 -0.640704616057E+03 -0.53358E-03 -0.58158E-03 808 0.983E-02 0.460E-02
DAV: 3 -0.640704629760E+03 -0.13703E-04 -0.33167E-04 888 0.248E-02 0.393E-02
DAV: 4 -0.640704616539E+03 0.13221E-04 -0.18341E-04 640 0.147E-02 0.294E-02
DAV: 5 -0.640704610800E+03 0.57387E-05 -0.58107E-05 456 0.941E-03
46 F= -.64070461E+03 E0= -.64071159E+03 d E =-.831504E-02
curvature: -3.67 expect dE=-0.157E-01 dE for cont linesearch -0.394E-06
trial: gam= 0.63832 g(F)= 0.427E-02 g(S)= 0.000E+00 ort = 0.455E-04 (trialstep = 0.203E+01)
search vector abs. value= 0.122E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640705237497E+03 -0.62096E-03 -0.15213E+00 664 0.115E+00 0.302E-01
DAV: 2 -0.640709642693E+03 -0.44052E-02 -0.48458E-02 824 0.275E-01 0.127E-01
DAV: 3 -0.640709618384E+03 0.24308E-04 -0.19355E-03 832 0.652E-02 0.987E-02
DAV: 4 -0.640709621036E+03 -0.26515E-05 -0.63976E-04 832 0.340E-02 0.768E-02
DAV: 5 -0.640709598374E+03 0.22662E-04 -0.54422E-04 816 0.274E-02 0.433E-02
DAV: 6 -0.640709585170E+03 0.13204E-04 -0.40684E-04 840 0.216E-02 0.260E-02
DAV: 7 -0.640709568708E+03 0.16462E-04 -0.12060E-04 616 0.125E-02 0.101E-02
DAV: 8 -0.640709567757E+03 0.95070E-06 -0.13849E-05 392 0.586E-03
47 F= -.64070957E+03 E0= -.64071669E+03 d E =-.495696E-02
trial-energy change: -0.004957 1 .order -0.004918 -0.008734 -0.001102
step: 2.3232(harm= 2.3232) dis= 0.01630 next Energy= -640.709608 (dE=-0.500E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640709560443E+03 0.82654E-05 -0.31769E-02 680 0.167E-01 0.455E-02
DAV: 2 -0.640709658387E+03 -0.97944E-04 -0.10515E-03 832 0.404E-02 0.207E-02
DAV: 3 -0.640709665079E+03 -0.66920E-05 -0.13186E-04 600 0.130E-02 0.213E-02
DAV: 4 -0.640709654112E+03 0.10967E-04 -0.60203E-05 456 0.834E-03 0.113E-02
DAV: 5 -0.640709654672E+03 -0.56024E-06 -0.10061E-05 376 0.457E-03
48 F= -.64070965E+03 E0= -.64071680E+03 d E =-.504387E-02
curvature: -3.30 expect dE=-0.105E-01 dE for cont linesearch -0.469E-11
trial: gam= 0.73670 g(F)= 0.317E-02 g(S)= 0.000E+00 ort = 0.132E-06 (trialstep = 0.209E+01)
search vector abs. value= 0.980E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640709754939E+03 -0.10083E-03 -0.13530E+00 672 0.107E+00 0.279E-01
DAV: 2 -0.640713533395E+03 -0.37785E-02 -0.41826E-02 824 0.248E-01 0.114E-01
DAV: 3 -0.640713493314E+03 0.40081E-04 -0.14312E-03 880 0.552E-02 0.860E-02
DAV: 4 -0.640713521688E+03 -0.28374E-04 -0.40856E-04 864 0.259E-02 0.622E-02
DAV: 5 -0.640713487568E+03 0.34120E-04 -0.43515E-04 848 0.234E-02 0.331E-02
DAV: 6 -0.640713489905E+03 -0.23367E-05 -0.25890E-04 816 0.168E-02 0.231E-02
DAV: 7 -0.640713473583E+03 0.16322E-04 -0.68139E-05 520 0.106E-02 0.921E-03
DAV: 8 -0.640713473586E+03 -0.31869E-08 -0.10216E-05 376 0.444E-03
49 F= -.64071347E+03 E0= -.64072080E+03 d E =-.381891E-02
trial-energy change: -0.003819 1 .order -0.003786 -0.006631 -0.000940
step: 2.4338(harm= 2.4338) dis= 0.01291 next Energy= -640.713518 (dE=-0.386E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640713456387E+03 0.17196E-04 -0.36998E-02 696 0.176E-01 0.476E-02
DAV: 2 -0.640713558774E+03 -0.10239E-03 -0.11264E-03 816 0.412E-02 0.187E-02
DAV: 3 -0.640713559366E+03 -0.59165E-06 -0.50244E-05 608 0.997E-03
50 F= -.64071356E+03 E0= -.64072090E+03 d E =-.390469E-02
curvature: -3.76 expect dE=-0.101E-01 dE for cont linesearch -0.496E-08
trial: gam= 0.82111 g(F)= 0.268E-02 g(S)= 0.000E+00 ort = 0.360E-05 (trialstep = 0.216E+01)
search vector abs. value= 0.929E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640713318360E+03 0.24041E-03 -0.13692E+00 672 0.106E+00 0.258E-01
DAV: 2 -0.640717054195E+03 -0.37358E-02 -0.41337E-02 816 0.248E-01 0.115E-01
DAV: 3 -0.640717045323E+03 0.88720E-05 -0.14754E-03 856 0.561E-02 0.902E-02
DAV: 4 -0.640717106228E+03 -0.60904E-04 -0.87784E-04 872 0.311E-02 0.789E-02
DAV: 5 -0.640717016616E+03 0.89612E-04 -0.65368E-04 848 0.261E-02 0.342E-02
DAV: 6 -0.640717017642E+03 -0.10256E-05 -0.14829E-04 800 0.162E-02 0.166E-02
DAV: 7 -0.640717012494E+03 0.51471E-05 -0.39305E-05 512 0.902E-03
51 F= -.64071701E+03 E0= -.64072450E+03 d E =-.345313E-02
trial-energy change: -0.003453 1 .order -0.003438 -0.005790 -0.001086
step: 2.6559(harm= 2.6559) dis= 0.01256 next Energy= -640.717122 (dE=-0.356E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640716945113E+03 0.72529E-04 -0.72952E-02 688 0.244E-01 0.626E-02
DAV: 2 -0.640717143890E+03 -0.19878E-03 -0.21619E-03 816 0.572E-02 0.273E-02
DAV: 3 -0.640717153808E+03 -0.99177E-05 -0.15909E-04 800 0.163E-02 0.258E-02
DAV: 4 -0.640717142160E+03 0.11647E-04 -0.77692E-05 496 0.997E-03 0.161E-02
DAV: 5 -0.640717141504E+03 0.65626E-06 -0.13097E-05 392 0.514E-03
52 F= -.64071714E+03 E0= -.64072465E+03 d E =-.358214E-02
curvature: -4.60 expect dE=-0.101E-01 dE for cont linesearch -0.129E-06
trial: gam= 0.82909 g(F)= 0.220E-02 g(S)= 0.000E+00 ort = 0.161E-04 (trialstep = 0.226E+01)
search vector abs. value= 0.861E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640716276097E+03 0.86606E-03 -0.13654E+00 680 0.107E+00 0.266E-01
DAV: 2 -0.640719839811E+03 -0.35637E-02 -0.40340E-02 808 0.246E-01 0.114E-01
DAV: 3 -0.640719858557E+03 -0.18746E-04 -0.16960E-03 840 0.595E-02 0.892E-02
DAV: 4 -0.640719879312E+03 -0.20755E-04 -0.90301E-04 832 0.331E-02 0.756E-02
DAV: 5 -0.640719813500E+03 0.65812E-04 -0.48504E-04 816 0.248E-02 0.362E-02
DAV: 6 -0.640719817030E+03 -0.35299E-05 -0.14830E-04 800 0.174E-02 0.206E-02
DAV: 7 -0.640719807698E+03 0.93313E-05 -0.52617E-05 560 0.106E-02
53 F= -.64071981E+03 E0= -.64072734E+03 d E =-.266619E-02
trial-energy change: -0.002666 1 .order -0.002661 -0.004992 -0.000330
step: 2.4173(harm= 2.4173) dis= 0.00988 next Energy= -640.719815 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640719798873E+03 0.18157E-04 -0.68520E-03 688 0.758E-02 0.237E-02
DAV: 2 -0.640719820225E+03 -0.21353E-04 -0.23141E-04 824 0.187E-02 0.131E-02
DAV: 3 -0.640719822333E+03 -0.21079E-05 -0.55966E-05 456 0.800E-03
54 F= -.64071982E+03 E0= -.64072736E+03 d E =-.268083E-02
curvature: -4.71 expect dE=-0.709E-02 dE for cont linesearch -0.115E-05
trial: gam= 0.69742 g(F)= 0.151E-02 g(S)= 0.000E+00 ort =-0.459E-04 (trialstep = 0.229E+01)
search vector abs. value= 0.563E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640718855228E+03 0.96500E-03 -0.10983E+00 680 0.902E-01 0.226E-01
DAV: 2 -0.640721610744E+03 -0.27555E-02 -0.31347E-02 792 0.214E-01 0.973E-02
DAV: 3 -0.640721641012E+03 -0.30269E-04 -0.12249E-03 840 0.506E-02 0.769E-02
DAV: 4 -0.640721655696E+03 -0.14683E-04 -0.60103E-04 840 0.273E-02 0.665E-02
DAV: 5 -0.640721599912E+03 0.55784E-04 -0.32954E-04 808 0.209E-02 0.287E-02
DAV: 6 -0.640721605326E+03 -0.54142E-05 -0.10017E-04 776 0.131E-02 0.157E-02
DAV: 7 -0.640721600004E+03 0.53221E-05 -0.23531E-05 424 0.727E-03
55 F= -.64072160E+03 E0= -.64072920E+03 d E =-.177767E-02
trial-energy change: -0.001778 1 .order -0.001723 -0.003375 -0.000070
step: 2.3335(harm= 2.3380) dis= 0.00839 next Energy= -640.721601 (dE=-0.178E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640721599543E+03 0.57829E-05 -0.41999E-04 704 0.184E-02 0.894E-03
DAV: 2 -0.640721601447E+03 -0.19036E-05 -0.20137E-05 392 0.585E-03
56 F= -.64072160E+03 E0= -.64072920E+03 d E =-.177911E-02
curvature: -4.43 expect dE=-0.439E-02 dE for cont linesearch -0.567E-06
trial: gam= 0.65803 g(F)= 0.992E-03 g(S)= 0.000E+00 ort =-0.269E-04 (trialstep = 0.230E+01)
search vector abs. value= 0.340E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640721751063E+03 -0.15152E-03 -0.38192E-01 672 0.635E-01 0.164E-01
DAV: 2 -0.640722820241E+03 -0.10692E-02 -0.13075E-02 800 0.154E-01 0.712E-02
DAV: 3 -0.640722828524E+03 -0.82832E-05 -0.64592E-04 840 0.362E-02 0.521E-02
DAV: 4 -0.640722846008E+03 -0.17484E-04 -0.27792E-04 856 0.185E-02 0.433E-02
DAV: 5 -0.640722822782E+03 0.23227E-04 -0.26057E-04 704 0.161E-02 0.225E-02
DAV: 6 -0.640722820918E+03 0.18634E-05 -0.79491E-05 520 0.109E-02
57 F= -.64072282E+03 E0= -.64073037E+03 d E =-.121947E-02
trial-energy change: -0.001219 1 .order -0.001225 -0.002240 -0.000211
step: 2.5374(harm= 2.5374) dis= 0.00817 next Energy= -640.722838 (dE=-0.124E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640722812077E+03 0.10705E-04 -0.41026E-03 680 0.664E-02 0.203E-02
DAV: 2 -0.640722825139E+03 -0.13062E-04 -0.15671E-04 824 0.168E-02 0.949E-03
DAV: 3 -0.640722826287E+03 -0.11479E-05 -0.16525E-05 408 0.539E-03
58 F= -.64072283E+03 E0= -.64073039E+03 d E =-.122484E-02
curvature: -4.42 expect dE=-0.367E-02 dE for cont linesearch -0.169E-05
trial: gam= 0.87876 g(F)= 0.830E-03 g(S)= 0.000E+00 ort =-0.361E-04 (trialstep = 0.235E+01)
search vector abs. value= 0.339E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640723020349E+03 -0.19521E-03 -0.35534E-01 664 0.621E-01 0.165E-01
DAV: 2 -0.640723873724E+03 -0.85338E-03 -0.11937E-02 800 0.154E-01 0.738E-02
DAV: 3 -0.640723888739E+03 -0.15015E-04 -0.67532E-04 808 0.374E-02 0.514E-02
DAV: 4 -0.640723905786E+03 -0.17047E-04 -0.24280E-04 872 0.189E-02 0.418E-02
DAV: 5 -0.640723886426E+03 0.19359E-04 -0.24657E-04 712 0.166E-02 0.236E-02
DAV: 6 -0.640723881907E+03 0.45192E-05 -0.81315E-05 536 0.109E-02
59 F= -.64072388E+03 E0= -.64073129E+03 d E =-.105562E-02
trial-energy change: -0.001056 1 .order -0.001047 -0.001874 -0.000220
step: 2.6579(harm= 2.6579) dis= 0.00987 next Energy= -640.723888 (dE=-0.106E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640723873229E+03 0.13197E-04 -0.62267E-03 672 0.827E-02 0.236E-02
DAV: 2 -0.640723890677E+03 -0.17448E-04 -0.22879E-04 808 0.210E-02 0.120E-02
DAV: 3 -0.640723893195E+03 -0.25185E-05 -0.38945E-05 448 0.752E-03
60 F= -.64072389E+03 E0= -.64073131E+03 d E =-.106691E-02
curvature: -5.64 expect dE=-0.433E-02 dE for cont linesearch -0.172E-05
trial: gam= 0.90343 g(F)= 0.769E-03 g(S)= 0.000E+00 ort =-0.321E-04 (trialstep = 0.235E+01)
search vector abs. value= 0.348E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640724420700E+03 -0.53002E-03 -0.28027E-01 656 0.595E-01 0.159E-01
DAV: 2 -0.640724985392E+03 -0.56469E-03 -0.99577E-03 784 0.143E-01 0.744E-02
DAV: 3 -0.640725015336E+03 -0.29944E-04 -0.73951E-04 784 0.388E-02 0.514E-02
DAV: 4 -0.640725033701E+03 -0.18364E-04 -0.32273E-04 864 0.219E-02 0.448E-02
DAV: 5 -0.640725005699E+03 0.28001E-04 -0.22915E-04 720 0.169E-02 0.230E-02
DAV: 6 -0.640725005067E+03 0.63273E-06 -0.71126E-05 560 0.111E-02
61 F= -.64072501E+03 E0= -.64073243E+03 d E =-.111187E-02
trial-energy change: -0.001112 1 .order -0.001103 -0.001736 -0.000470
step: 3.2195(harm= 3.2195) dis= 0.01326 next Energy= -640.725084 (dE=-0.119E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640724993321E+03 0.12378E-04 -0.38445E-02 656 0.221E-01 0.595E-02
DAV: 2 -0.640725075740E+03 -0.82419E-04 -0.14015E-03 792 0.535E-02 0.291E-02
DAV: 3 -0.640725088801E+03 -0.13061E-04 -0.19328E-04 800 0.175E-02 0.249E-02
DAV: 4 -0.640725079569E+03 0.92318E-05 -0.99222E-05 528 0.107E-02
62 F= -.64072508E+03 E0= -.64073257E+03 d E =-.118637E-02
curvature: -7.57 expect dE=-0.784E-02 dE for cont linesearch -0.609E-06
trial: gam= 1.38777 g(F)= 0.104E-02 g(S)= 0.000E+00 ort =-0.167E-04 (trialstep = 0.114E+01)
search vector abs. value= 0.769E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640725713697E+03 -0.62490E-03 -0.17075E-01 656 0.436E-01 0.113E-01
DAV: 2 -0.640726031746E+03 -0.31805E-03 -0.55752E-03 800 0.105E-01 0.570E-02
DAV: 3 -0.640726063919E+03 -0.32174E-04 -0.50237E-04 792 0.307E-02 0.451E-02
DAV: 4 -0.640726047780E+03 0.16139E-04 -0.27390E-04 752 0.188E-02 0.339E-02
DAV: 5 -0.640726036185E+03 0.11595E-04 -0.86810E-05 584 0.116E-02 0.149E-02
DAV: 6 -0.640726039254E+03 -0.30687E-05 -0.28944E-05 448 0.846E-03
63 F= -.64072604E+03 E0= -.64073353E+03 d E =-.959685E-03
trial-energy change: -0.000960 1 .order -0.000958 -0.001156 -0.000760
step: 3.3332(harm= 3.3332) dis= 0.02220 next Energy= -640.726767 (dE=-0.169E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640725551570E+03 0.48461E-03 -0.63092E-01 664 0.838E-01 0.216E-01
DAV: 2 -0.640726711611E+03 -0.11600E-02 -0.20611E-02 792 0.203E-01 0.103E-01
DAV: 3 -0.640726791334E+03 -0.79723E-04 -0.15902E-03 792 0.576E-02 0.746E-02
DAV: 4 -0.640726788590E+03 0.27444E-05 -0.77302E-04 832 0.333E-02 0.623E-02
DAV: 5 -0.640726739357E+03 0.49233E-04 -0.38366E-04 824 0.223E-02 0.320E-02
DAV: 6 -0.640726740299E+03 -0.94169E-06 -0.11455E-04 800 0.153E-02 0.167E-02
DAV: 7 -0.640726736351E+03 0.39483E-05 -0.28924E-05 512 0.848E-03
64 F= -.64072674E+03 E0= -.64073427E+03 d E =-.165678E-02
curvature: -12.65 expect dE=-0.166E-01 dE for cont linesearch -0.102E-05
trial: gam= 1.25386 g(F)= 0.132E-02 g(S)= 0.000E+00 ort =-0.249E-04 (trialstep = 0.910E+00)
search vector abs. value= 0.133E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640727532833E+03 -0.79253E-03 -0.15799E-01 664 0.439E-01 0.114E-01
DAV: 2 -0.640727754012E+03 -0.22118E-03 -0.53916E-03 784 0.106E-01 0.560E-02
DAV: 3 -0.640727779596E+03 -0.25584E-04 -0.47253E-04 784 0.312E-02 0.390E-02
DAV: 4 -0.640727782037E+03 -0.24411E-05 -0.21313E-04 776 0.179E-02 0.331E-02
DAV: 5 -0.640727768825E+03 0.13212E-04 -0.10988E-04 568 0.120E-02 0.181E-02
DAV: 6 -0.640727769987E+03 -0.11623E-05 -0.39336E-05 480 0.884E-03
65 F= -.64072777E+03 E0= -.64073527E+03 d E =-.103364E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001034 1 .order -0.001041 -0.001169 -0.000913
step: 3.6409(harm= 4.1565) dis= 0.02981 next Energy= -640.729404 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640727356789E+03 0.41204E-03 -0.14215E+00 664 0.131E+00 0.348E-01
DAV: 2 -0.640729304241E+03 -0.19475E-02 -0.49190E-02 784 0.321E-01 0.169E-01
DAV: 3 -0.640729519876E+03 -0.21564E-03 -0.45498E-03 776 0.985E-02 0.121E-01
DAV: 4 -0.640729477592E+03 0.42285E-04 -0.21049E-03 840 0.563E-02 0.993E-02
DAV: 5 -0.640729358070E+03 0.11952E-03 -0.10212E-03 792 0.363E-02 0.549E-02
DAV: 6 -0.640729352663E+03 0.54069E-05 -0.32585E-04 800 0.255E-02 0.279E-02
DAV: 7 -0.640729345951E+03 0.67118E-05 -0.86007E-05 752 0.138E-02
66 F= -.64072935E+03 E0= -.64073680E+03 d E =-.260960E-02
curvature: -21.04 expect dE=-0.512E-01 dE for cont linesearch -0.427E-04
trial: gam= 1.88514 g(F)= 0.243E-02 g(S)= 0.000E+00 ort = 0.165E-03 (trialstep = 0.385E+00)
search vector abs. value= 0.504E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640730325850E+03 -0.97319E-03 -0.98094E-02 664 0.350E-01 0.942E-02
DAV: 2 -0.640730387844E+03 -0.61995E-04 -0.33912E-03 784 0.859E-02 0.474E-02
DAV: 3 -0.640730412212E+03 -0.24368E-04 -0.36891E-04 784 0.275E-02 0.320E-02
DAV: 4 -0.640730412773E+03 -0.56120E-06 -0.14311E-04 752 0.152E-02 0.264E-02
DAV: 5 -0.640730407344E+03 0.54290E-05 -0.66742E-05 504 0.974E-03
67 F= -.64073041E+03 E0= -.64073786E+03 d E =-.106139E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001061 1 .order -0.001064 -0.001057 -0.001071
step: 1.5400(harm= 1.5400) dis= 0.02629 next Energy= -640.733684 (dE=-0.434E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640733029618E+03 -0.26168E-02 -0.88158E-01 664 0.105E+00 0.286E-01
DAV: 2 -0.640733507628E+03 -0.47801E-03 -0.30356E-02 776 0.257E-01 0.142E-01
DAV: 3 -0.640733642939E+03 -0.13531E-03 -0.30979E-03 784 0.831E-02 0.940E-02
DAV: 4 -0.640733631127E+03 0.11812E-04 -0.10264E-03 856 0.443E-02 0.766E-02
DAV: 5 -0.640733583506E+03 0.47620E-04 -0.66750E-04 792 0.292E-02 0.493E-02
DAV: 6 -0.640733568471E+03 0.15035E-04 -0.28731E-04 800 0.214E-02 0.244E-02
DAV: 7 -0.640733568581E+03 -0.10951E-06 -0.74498E-05 608 0.119E-02
68 F= -.64073357E+03 E0= -.64074091E+03 d E =-.422263E-02
curvature: -21.36 expect dE=-0.522E-01 dE for cont linesearch -0.334E-02
ZBRENT: increasing intervall
opt : 3.8499 next Energy= -640.740115 (dE=-0.108E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640737561034E+03 -0.39926E-02 -0.35334E+00 664 0.210E+00 0.574E-01
DAV: 2 -0.640739869558E+03 -0.23085E-02 -0.12430E-01 784 0.517E-01 0.280E-01
DAV: 3 -0.640740506886E+03 -0.63733E-03 -0.12777E-02 792 0.169E-01 0.193E-01
DAV: 4 -0.640740349577E+03 0.15731E-03 -0.48573E-03 848 0.933E-02 0.156E-01
DAV: 5 -0.640740101923E+03 0.24765E-03 -0.25457E-03 792 0.581E-02 0.959E-02
DAV: 6 -0.640740062149E+03 0.39774E-04 -0.93368E-04 800 0.424E-02 0.469E-02
DAV: 7 -0.640740069133E+03 -0.69839E-05 -0.31426E-04 744 0.239E-02 0.230E-02
DAV: 8 -0.640740069389E+03 -0.25633E-06 -0.12746E-04 632 0.125E-02 0.161E-02
DAV: 9 -0.640740077184E+03 -0.77946E-05 -0.29434E-05 448 0.684E-03
69 F= -.64074008E+03 E0= -.64074729E+03 d E =-.107312E-01
curvature: -41.90 expect dE=-0.236E+00 dE for cont linesearch -0.648E-02
ZBRENT: increasing intervall
opt : 8.4699 next Energy= -640.752922 (dE=-0.236E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640731510794E+03 0.85586E-02 -0.14189E+01 664 0.421E+00 0.115E+00
DAV: 2 -0.640747949618E+03 -0.16439E-01 -0.52190E-01 784 0.103E+00 0.541E-01
DAV: 3 -0.640750350576E+03 -0.24010E-02 -0.46383E-02 784 0.325E-01 0.386E-01
DAV: 4 -0.640749730270E+03 0.62031E-03 -0.16839E-02 848 0.179E-01 0.321E-01
DAV: 5 -0.640748956270E+03 0.77400E-03 -0.96984E-03 808 0.111E-01 0.219E-01
DAV: 6 -0.640748679055E+03 0.27722E-03 -0.43337E-03 784 0.852E-02 0.106E-01
DAV: 7 -0.640748694002E+03 -0.14947E-04 -0.11287E-03 760 0.494E-02 0.415E-02
DAV: 8 -0.640748713271E+03 -0.19269E-04 -0.33605E-04 832 0.234E-02 0.324E-02
DAV: 9 -0.640748730749E+03 -0.17478E-04 -0.13802E-04 624 0.132E-02 0.205E-02
DAV: 10 -0.640748749256E+03 -0.18506E-04 -0.57481E-05 488 0.865E-03 0.109E-02
DAV: 11 -0.640748774127E+03 -0.24872E-04 -0.16699E-05 456 0.563E-03 0.499E-03
DAV: 12 -0.640748788886E+03 -0.14758E-04 -0.46304E-06 392 0.334E-03 0.318E-03
DAV: 13 -0.640748803699E+03 -0.14813E-04 -0.20138E-06 416 0.208E-03 0.177E-03
DAV: 14 -0.640748819951E+03 -0.16252E-04 -0.16154E-06 408 0.145E-03 0.114E-03
DAV: 15 -0.640748832757E+03 -0.12806E-04 -0.11054E-06 424 0.108E-03 0.782E-04
DAV: 16 -0.640748841773E+03 -0.90158E-05 -0.67987E-07 368 0.815E-04
70 F= -.64074884E+03 E0= -.64075581E+03 d E =-.194958E-01
curvature: -83.01 expect dE=-0.198E+01 dE for cont linesearch -0.232E-04
trial: gam= 9.77487 g(F)= 0.239E-01 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.208E-01)
search vector abs. value= 0.485E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640749316676E+03 -0.48392E-03 -0.26990E-02 656 0.185E-01 0.486E-02
DAV: 2 -0.640749349915E+03 -0.33239E-04 -0.97612E-04 792 0.451E-02 0.240E-02
DAV: 3 -0.640749353812E+03 -0.38974E-05 -0.86648E-05 760 0.146E-02
71 F= -.64074935E+03 E0= -.64075622E+03 d E =-.512039E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000512 1 .order -0.000501 -0.000522 -0.000479
step: 0.0834(harm= 0.2571) dis= 0.01457 next Energy= -640.752060 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640750299212E+03 -0.94930E-03 -0.24342E-01 664 0.554E-01 0.146E-01
DAV: 2 -0.640750595121E+03 -0.29591E-03 -0.87431E-03 784 0.135E-01 0.750E-02
DAV: 3 -0.640750628135E+03 -0.33014E-04 -0.88554E-04 792 0.422E-02 0.518E-02
DAV: 4 -0.640750621473E+03 0.66619E-05 -0.36494E-04 824 0.239E-02 0.407E-02
DAV: 5 -0.640750618718E+03 0.27546E-05 -0.21029E-04 736 0.167E-02 0.278E-02
DAV: 6 -0.640750606494E+03 0.12224E-04 -0.65275E-05 592 0.130E-02 0.966E-03
DAV: 7 -0.640750607741E+03 -0.12467E-05 -0.14770E-05 392 0.656E-03
72 F= -.64075061E+03 E0= -.64075756E+03 d E =-.176597E-02
curvature: -11.43 expect dE=-0.299E+00 dE for cont linesearch -0.700E-03
ZBRENT: increasing intervall
opt : 0.2084 next Energy= -640.752039 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640750218050E+03 0.38844E-03 -0.97351E-01 656 0.111E+00 0.284E-01
DAV: 2 -0.640751751781E+03 -0.15337E-02 -0.35926E-02 792 0.271E-01 0.141E-01
DAV: 3 -0.640751876222E+03 -0.12444E-03 -0.29665E-03 792 0.845E-02 0.958E-02
DAV: 4 -0.640751843970E+03 0.32253E-04 -0.94900E-04 824 0.470E-02 0.753E-02
DAV: 5 -0.640751827380E+03 0.16589E-04 -0.77540E-04 824 0.312E-02 0.542E-02
DAV: 6 -0.640751788082E+03 0.39299E-04 -0.36679E-04 808 0.237E-02 0.215E-02
DAV: 7 -0.640751791575E+03 -0.34932E-05 -0.65259E-05 680 0.120E-02
73 F= -.64075179E+03 E0= -.64075874E+03 d E =-.294980E-02
curvature: -23.37 expect dE=-0.702E+00 dE for cont linesearch -0.457E-05
trial: gam= 0.14796 g(F)= 0.300E-01 g(S)= 0.000E+00 ort = 0.974E-03 (trialstep = 0.583E-01)
search vector abs. value= 0.136E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640753510010E+03 -0.17219E-02 -0.52849E-03 680 0.877E-02 0.258E-02
DAV: 2 -0.640753525422E+03 -0.15412E-04 -0.25666E-04 784 0.231E-02 0.133E-02
DAV: 3 -0.640753528863E+03 -0.34408E-05 -0.29551E-05 544 0.819E-03
74 F= -.64075353E+03 E0= -.64076042E+03 d E =-.173729E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001737 1 .order -0.001731 -0.001760 -0.001702
step: 0.2334(harm= 1.7546) dis= 0.00803 next Energy= -640.778260 (dE=-0.265E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640758282749E+03 -0.47573E-02 -0.47486E-02 664 0.262E-01 0.788E-02
DAV: 2 -0.640758388220E+03 -0.10547E-03 -0.21295E-03 776 0.678E-02 0.387E-02
DAV: 3 -0.640758399620E+03 -0.11400E-04 -0.27956E-04 800 0.261E-02 0.314E-02
DAV: 4 -0.640758385762E+03 0.13858E-04 -0.13796E-04 664 0.151E-02 0.211E-02
DAV: 5 -0.640758383928E+03 0.18334E-05 -0.54564E-05 512 0.967E-03
75 F= -.64075838E+03 E0= -.64076532E+03 d E =-.659235E-02
curvature: -0.78 expect dE=-0.183E-01 dE for cont linesearch -0.393E-02
ZBRENT: increasing intervall
opt : 0.5835 next Energy= -640.766571 (dE=-0.148E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640766100411E+03 -0.77146E-02 -0.18891E-01 664 0.523E-01 0.154E-01
DAV: 2 -0.640766534224E+03 -0.43381E-03 -0.84948E-03 776 0.135E-01 0.714E-02
DAV: 3 -0.640766546965E+03 -0.12740E-04 -0.84415E-04 792 0.484E-02 0.483E-02
DAV: 4 -0.640766525819E+03 0.21146E-04 -0.24580E-04 792 0.261E-02 0.339E-02
DAV: 5 -0.640766535126E+03 -0.93076E-05 -0.20636E-04 808 0.167E-02 0.281E-02
DAV: 6 -0.640766521367E+03 0.13759E-04 -0.10244E-04 576 0.126E-02 0.102E-02
DAV: 7 -0.640766524173E+03 -0.28062E-05 -0.19899E-05 392 0.631E-03
76 F= -.64076652E+03 E0= -.64077324E+03 d E =-.147326E-01
curvature: -1.62 expect dE=-0.276E-01 dE for cont linesearch -0.487E-02
ZBRENT: increasing intervall
opt : 1.2837 next Energy= -640.776503 (dE=-0.247E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640774432298E+03 -0.79109E-02 -0.75824E-01 664 0.105E+00 0.304E-01
DAV: 2 -0.640776396689E+03 -0.19644E-02 -0.34428E-02 776 0.269E-01 0.137E-01
DAV: 3 -0.640776429140E+03 -0.32451E-04 -0.30685E-03 800 0.907E-02 0.910E-02
DAV: 4 -0.640776353830E+03 0.75310E-04 -0.75108E-04 768 0.488E-02 0.624E-02
DAV: 5 -0.640776395450E+03 -0.41621E-04 -0.58787E-04 824 0.310E-02 0.514E-02
DAV: 6 -0.640776344837E+03 0.50613E-04 -0.39347E-04 792 0.229E-02 0.221E-02
DAV: 7 -0.640776347515E+03 -0.26772E-05 -0.73887E-05 608 0.114E-02
77 F= -.64077635E+03 E0= -.64078285E+03 d E =-.245559E-01
curvature: -3.31 expect dE=-0.533E-01 dE for cont linesearch -0.145E-02
ZBRENT: increasing intervall
opt : 2.6841 next Energy= -640.769594 (dE=-0.178E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640759527696E+03 0.16817E-01 -0.30343E+00 664 0.211E+00 0.599E-01
DAV: 2 -0.640768849615E+03 -0.93219E-02 -0.14086E-01 792 0.535E-01 0.268E-01
DAV: 3 -0.640768874429E+03 -0.24814E-04 -0.11035E-02 800 0.167E-01 0.182E-01
DAV: 4 -0.640768683368E+03 0.19106E-03 -0.29107E-03 816 0.904E-02 0.131E-01
DAV: 5 -0.640768790240E+03 -0.10687E-03 -0.24021E-03 840 0.601E-02 0.101E-01
DAV: 6 -0.640768618446E+03 0.17179E-03 -0.17207E-03 840 0.458E-02 0.469E-02
DAV: 7 -0.640768618859E+03 -0.41228E-06 -0.37361E-04 824 0.246E-02 0.287E-02
DAV: 8 -0.640768603755E+03 0.15104E-04 -0.89489E-05 664 0.142E-02 0.145E-02
DAV: 9 -0.640768610110E+03 -0.63548E-05 -0.27969E-05 448 0.711E-03
78 F= -.64076861E+03 E0= -.64077485E+03 d E =-.168185E-01
curvature: 15.45 expect dE= 0.934E+00 dE for cont linesearch 0.425E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.6829 next Energy= -640.777889 (dE=-0.261E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640773320441E+03 -0.47167E-02 -0.15445E+00 664 0.150E+00 0.434E-01
DAV: 2 -0.640778103036E+03 -0.47826E-02 -0.70551E-02 784 0.381E-01 0.193E-01
DAV: 3 -0.640778138391E+03 -0.35355E-04 -0.59976E-03 792 0.129E-01 0.134E-01
DAV: 4 -0.640778006499E+03 0.13189E-03 -0.16627E-03 800 0.703E-02 0.939E-02
DAV: 5 -0.640778109536E+03 -0.10304E-03 -0.14707E-03 848 0.463E-02 0.808E-02
DAV: 6 -0.640777962948E+03 0.14659E-03 -0.84353E-04 832 0.352E-02 0.284E-02
DAV: 7 -0.640777972261E+03 -0.93127E-05 -0.15571E-04 800 0.166E-02 0.197E-02
DAV: 8 -0.640777963598E+03 0.86630E-05 -0.39474E-05 496 0.923E-03
79 F= -.64077796E+03 E0= -.64078437E+03 d E =-.261720E-01
curvature: -0.56 expect dE=-0.126E-01 dE for cont linesearch -0.661E-06
trial: gam= 0.62623 g(F)= 0.224E-01 g(S)= 0.000E+00 ort = 0.401E-03 (trialstep = 0.383E+00)
search vector abs. value= 0.764E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640785777263E+03 -0.78050E-02 -0.10235E-01 656 0.402E-01 0.119E-01
DAV: 2 -0.640786041800E+03 -0.26454E-03 -0.48689E-03 792 0.101E-01 0.579E-02
DAV: 3 -0.640786054852E+03 -0.13052E-04 -0.76455E-04 800 0.400E-02 0.448E-02
DAV: 4 -0.640786025889E+03 0.28963E-04 -0.39782E-04 808 0.224E-02 0.310E-02
DAV: 5 -0.640786018209E+03 0.76803E-05 -0.14228E-04 640 0.139E-02 0.197E-02
DAV: 6 -0.640786014479E+03 0.37296E-05 -0.36843E-05 488 0.995E-03
80 F= -.64078601E+03 E0= -.64079233E+03 d E =-.805088E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.008051 1 .order -0.008072 -0.008684 -0.007460
step: 1.5331(harm= 2.7191) dis= 0.04864 next Energy= -640.808769 (dE=-0.308E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640799833173E+03 -0.13815E-01 -0.92055E-01 656 0.121E+00 0.356E-01
DAV: 2 -0.640802456120E+03 -0.26229E-02 -0.43816E-02 792 0.299E-01 0.166E-01
DAV: 3 -0.640802439290E+03 0.16830E-04 -0.42468E-03 784 0.105E-01 0.111E-01
DAV: 4 -0.640802357896E+03 0.81395E-04 -0.11702E-03 800 0.558E-02 0.764E-02
DAV: 5 -0.640802402176E+03 -0.44280E-04 -0.82611E-04 848 0.349E-02 0.565E-02
DAV: 6 -0.640802356042E+03 0.46133E-04 -0.54032E-04 832 0.253E-02 0.290E-02
DAV: 7 -0.640802355718E+03 0.32434E-06 -0.13702E-04 736 0.147E-02 0.175E-02
DAV: 8 -0.640802348353E+03 0.73648E-05 -0.35449E-05 488 0.884E-03
81 F= -.64080235E+03 E0= -.64080850E+03 d E =-.243848E-01
curvature: -3.40 expect dE=-0.422E-01 dE for cont linesearch -0.350E-02
ZBRENT: increasing intervall
opt : 3.8326 next Energy= -640.798380 (dE=-0.204E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640784873727E+03 0.17482E-01 -0.36824E+00 656 0.242E+00 0.718E-01
DAV: 2 -0.640797504781E+03 -0.12631E-01 -0.17945E-01 800 0.590E-01 0.328E-01
DAV: 3 -0.640797321908E+03 0.18287E-03 -0.14577E-02 824 0.186E-01 0.233E-01
DAV: 4 -0.640797138606E+03 0.18330E-03 -0.39686E-03 816 0.979E-02 0.171E-01
DAV: 5 -0.640797146327E+03 -0.77206E-05 -0.24674E-03 792 0.659E-02 0.109E-01
DAV: 6 -0.640797083444E+03 0.62883E-04 -0.18121E-03 864 0.529E-02 0.657E-02
DAV: 7 -0.640797027171E+03 0.56273E-04 -0.68940E-04 840 0.341E-02 0.359E-02
DAV: 8 -0.640796993988E+03 0.33182E-04 -0.14716E-04 800 0.185E-02 0.177E-02
DAV: 9 -0.640796997697E+03 -0.37091E-05 -0.35272E-05 536 0.808E-03
82 F= -.64079700E+03 E0= -.64080299E+03 d E =-.190341E-01
curvature: 3.85 expect dE= 0.204E+00 dE for cont linesearch 0.101E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 2.4203 next Energy= -640.806283 (dE=-0.283E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640801932226E+03 -0.49382E-02 -0.13852E+00 656 0.148E+00 0.419E-01
DAV: 2 -0.640806704538E+03 -0.47723E-02 -0.66493E-02 800 0.363E-01 0.200E-01
DAV: 3 -0.640806689095E+03 0.15443E-04 -0.59278E-03 792 0.123E-01 0.140E-01
DAV: 4 -0.640806597244E+03 0.91851E-04 -0.23114E-03 816 0.686E-02 0.102E-01
DAV: 5 -0.640806649283E+03 -0.52039E-04 -0.20141E-03 864 0.466E-02 0.786E-02
DAV: 6 -0.640806535183E+03 0.11410E-03 -0.10042E-03 848 0.354E-02 0.316E-02
DAV: 7 -0.640806543454E+03 -0.82715E-05 -0.18522E-04 816 0.186E-02 0.210E-02
DAV: 8 -0.640806532486E+03 0.10968E-04 -0.50117E-05 568 0.109E-02 0.987E-03
DAV: 9 -0.640806533506E+03 -0.10196E-05 -0.16812E-05 400 0.550E-03
83 F= -.64080653E+03 E0= -.64081256E+03 d E =-.285699E-01
curvature: -1.51 expect dE=-0.302E-01 dE for cont linesearch -0.508E-05
trial: gam= 0.77639 g(F)= 0.200E-01 g(S)= 0.000E+00 ort = 0.507E-03 (trialstep = 0.791E+00)
search vector abs. value= 0.669E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640819131610E+03 -0.12599E-01 -0.36139E-01 656 0.760E-01 0.226E-01
DAV: 2 -0.640820211161E+03 -0.10796E-02 -0.16970E-02 792 0.180E-01 0.104E-01
DAV: 3 -0.640820184051E+03 0.27110E-04 -0.14165E-03 832 0.567E-02 0.720E-02
DAV: 4 -0.640820168046E+03 0.16005E-04 -0.33439E-04 800 0.300E-02 0.498E-02
DAV: 5 -0.640820162329E+03 0.57174E-05 -0.15114E-04 792 0.200E-02 0.255E-02
DAV: 6 -0.640820164071E+03 -0.17424E-05 -0.99869E-05 792 0.139E-02
84 F= -.64082016E+03 E0= -.64082585E+03 d E =-.136306E-01
trial-energy change: -0.013631 1 .order -0.013656 -0.016160 -0.011151
step: 2.5509(harm= 2.5509) dis= 0.08768 next Energy= -640.832602 (dE=-0.261E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640825969019E+03 -0.58067E-02 -0.17880E+00 656 0.169E+00 0.512E-01
DAV: 2 -0.640832086747E+03 -0.61177E-02 -0.86565E-02 792 0.397E-01 0.233E-01
DAV: 3 -0.640831924546E+03 0.16220E-03 -0.66666E-03 864 0.116E-01 0.174E-01
DAV: 4 -0.640831932764E+03 -0.82180E-05 -0.18080E-03 824 0.584E-02 0.128E-01
DAV: 5 -0.640831944439E+03 -0.11675E-04 -0.20172E-03 816 0.484E-02 0.876E-02
DAV: 6 -0.640831860893E+03 0.83546E-04 -0.15689E-03 832 0.403E-02 0.426E-02
DAV: 7 -0.640831822218E+03 0.38675E-04 -0.37544E-04 816 0.243E-02 0.212E-02
DAV: 8 -0.640831816493E+03 0.57253E-05 -0.55600E-05 592 0.107E-02
85 F= -.64083182E+03 E0= -.64083697E+03 d E =-.252830E-01
curvature: -4.17 expect dE=-0.680E-01 dE for cont linesearch -0.965E-04
trial: gam= 0.76277 g(F)= 0.163E-01 g(S)= 0.000E+00 ort =-0.124E-02 (trialstep = 0.114E+01)
search vector abs. value= 0.533E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640842258322E+03 -0.10436E-01 -0.66203E-01 656 0.102E+00 0.298E-01
DAV: 2 -0.640844500726E+03 -0.22424E-02 -0.29815E-02 816 0.235E-01 0.139E-01
DAV: 3 -0.640844387939E+03 0.11279E-03 -0.19403E-03 848 0.652E-02 0.103E-01
DAV: 4 -0.640844423193E+03 -0.35254E-04 -0.75156E-04 840 0.375E-02 0.818E-02
DAV: 5 -0.640844368689E+03 0.54504E-04 -0.57914E-04 840 0.309E-02 0.502E-02
DAV: 6 -0.640844352121E+03 0.16568E-04 -0.37986E-04 848 0.238E-02 0.273E-02
DAV: 7 -0.640844334807E+03 0.17314E-04 -0.11470E-04 776 0.144E-02 0.118E-02
DAV: 8 -0.640844333858E+03 0.94886E-06 -0.17714E-05 416 0.623E-03
86 F= -.64084433E+03 E0= -.64084872E+03 d E =-.125174E-01
trial-energy change: -0.012517 1 .order -0.012433 -0.017546 -0.007320
step: 1.8982(harm= 1.9606) dis= 0.05709 next Energy= -640.846778 (dE=-0.150E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640845992043E+03 -0.16572E-02 -0.28911E-01 656 0.674E-01 0.197E-01
DAV: 2 -0.640846993236E+03 -0.10012E-02 -0.13139E-02 816 0.155E-01 0.918E-02
DAV: 3 -0.640846954390E+03 0.38846E-04 -0.93233E-04 848 0.435E-02 0.699E-02
DAV: 4 -0.640846968468E+03 -0.14078E-04 -0.55751E-04 848 0.264E-02 0.574E-02
DAV: 5 -0.640846931921E+03 0.36547E-04 -0.38156E-04 840 0.206E-02 0.313E-02
DAV: 6 -0.640846930292E+03 0.16295E-05 -0.16053E-04 760 0.154E-02 0.175E-02
DAV: 7 -0.640846923090E+03 0.72017E-05 -0.48808E-05 512 0.966E-03
87 F= -.64084692E+03 E0= -.64085077E+03 d E =-.151066E-01
curvature: -3.38 expect dE=-0.314E-01 dE for cont linesearch -0.112E-04
trial: gam= 0.37451 g(F)= 0.926E-02 g(S)= 0.000E+00 ort = 0.420E-03 (trialstep = 0.129E+01)
search vector abs. value= 0.171E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640855358625E+03 -0.84283E-02 -0.30418E-01 664 0.691E-01 0.199E-01
DAV: 2 -0.640856613166E+03 -0.12545E-02 -0.14803E-02 816 0.167E-01 0.915E-02
DAV: 3 -0.640856558623E+03 0.54543E-04 -0.81816E-04 880 0.421E-02 0.634E-02
DAV: 4 -0.640856587667E+03 -0.29044E-04 -0.35217E-04 856 0.220E-02 0.478E-02
DAV: 5 -0.640856558880E+03 0.28787E-04 -0.41822E-04 816 0.203E-02 0.272E-02
DAV: 6 -0.640856552248E+03 0.66320E-05 -0.14123E-04 640 0.130E-02 0.129E-02
DAV: 7 -0.640856549028E+03 0.32204E-05 -0.28153E-05 440 0.756E-03
88 F= -.64085655E+03 E0= -.64085987E+03 d E =-.962594E-02
trial-energy change: -0.009626 1 .order -0.009630 -0.012188 -0.007073
step: 3.0828(harm= 3.0828) dis= 0.03261 next Energy= -640.861443 (dE=-0.145E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640859148192E+03 -0.25959E-02 -0.58138E-01 664 0.956E-01 0.278E-01
DAV: 2 -0.640861563816E+03 -0.24156E-02 -0.28394E-02 816 0.232E-01 0.127E-01
DAV: 3 -0.640861470471E+03 0.93345E-04 -0.16304E-03 880 0.594E-02 0.901E-02
DAV: 4 -0.640861554022E+03 -0.83551E-04 -0.94758E-04 856 0.350E-02 0.778E-02
DAV: 5 -0.640861442117E+03 0.11191E-03 -0.77687E-04 840 0.299E-02 0.351E-02
DAV: 6 -0.640861446682E+03 -0.45658E-05 -0.24049E-04 832 0.187E-02 0.215E-02
DAV: 7 -0.640861434628E+03 0.12054E-04 -0.64629E-05 576 0.111E-02 0.103E-02
DAV: 8 -0.640861434795E+03 -0.16698E-06 -0.11799E-05 392 0.508E-03
89 F= -.64086143E+03 E0= -.64086402E+03 d E =-.145117E-01
curvature: -2.79 expect dE=-0.314E-01 dE for cont linesearch -0.133E-06
trial: gam= 1.26054 g(F)= 0.112E-01 g(S)= 0.000E+00 ort =-0.285E-04 (trialstep = 0.736E+00)
search vector abs. value= 0.383E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640867486393E+03 -0.60518E-02 -0.22388E-01 664 0.585E-01 0.159E-01
DAV: 2 -0.640868409374E+03 -0.92298E-03 -0.10649E-02 816 0.141E-01 0.779E-02
DAV: 3 -0.640868403518E+03 0.58565E-05 -0.67745E-04 880 0.379E-02 0.622E-02
DAV: 4 -0.640868400103E+03 0.34145E-05 -0.39772E-04 856 0.239E-02 0.501E-02
DAV: 5 -0.640868366778E+03 0.33326E-04 -0.16735E-04 816 0.166E-02 0.192E-02
DAV: 6 -0.640868372120E+03 -0.53425E-05 -0.73231E-05 600 0.109E-02
90 F= -.64086837E+03 E0= -.64087050E+03 d E =-.693732E-02
trial-energy change: -0.006937 1 .order -0.006946 -0.008245 -0.005648
step: 2.3379(harm= 2.3379) dis= 0.04386 next Energy= -640.874526 (dE=-0.131E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640870318842E+03 -0.19521E-02 -0.10571E+00 664 0.127E+00 0.351E-01
DAV: 2 -0.640874659001E+03 -0.43402E-02 -0.50155E-02 816 0.306E-01 0.168E-01
DAV: 3 -0.640874575111E+03 0.83890E-04 -0.30140E-03 880 0.789E-02 0.128E-01
DAV: 4 -0.640874663983E+03 -0.88872E-04 -0.19786E-03 856 0.493E-02 0.110E-01
DAV: 5 -0.640874467710E+03 0.19627E-03 -0.11007E-03 824 0.383E-02 0.448E-02
DAV: 6 -0.640874481995E+03 -0.14285E-04 -0.37265E-04 808 0.248E-02 0.280E-02
DAV: 7 -0.640874462935E+03 0.19060E-04 -0.12116E-04 720 0.147E-02 0.145E-02
DAV: 8 -0.640874462239E+03 0.69562E-06 -0.20892E-05 408 0.626E-03
91 F= -.64087446E+03 E0= -.64087567E+03 d E =-.130274E-01
curvature: -3.99 expect dE=-0.272E-01 dE for cont linesearch -0.134E-06
trial: gam= 0.59298 g(F)= 0.681E-02 g(S)= 0.000E+00 ort =-0.359E-04 (trialstep = 0.106E+01)
search vector abs. value= 0.202E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640878440516E+03 -0.39776E-02 -0.29423E-01 664 0.649E-01 0.181E-01
DAV: 2 -0.640879696355E+03 -0.12558E-02 -0.14042E-02 816 0.164E-01 0.818E-02
DAV: 3 -0.640879669042E+03 0.27313E-04 -0.74651E-04 864 0.399E-02 0.602E-02
DAV: 4 -0.640879703774E+03 -0.34732E-04 -0.43179E-04 848 0.245E-02 0.548E-02
DAV: 5 -0.640879644482E+03 0.59292E-04 -0.25187E-04 832 0.196E-02 0.179E-02
DAV: 6 -0.640879650475E+03 -0.59928E-05 -0.58253E-05 696 0.108E-02
92 F= -.64087965E+03 E0= -.64088042E+03 d E =-.518824E-02
trial-energy change: -0.005188 1 .order -0.005182 -0.007173 -0.003191
step: 1.9033(harm= 1.9033) dis= 0.02484 next Energy= -640.880923 (dE=-0.646E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640880116728E+03 -0.47225E-03 -0.18859E-01 664 0.520E-01 0.148E-01
DAV: 2 -0.640880929074E+03 -0.81235E-03 -0.90227E-03 816 0.131E-01 0.656E-02
DAV: 3 -0.640880913763E+03 0.15311E-04 -0.49518E-04 864 0.322E-02 0.472E-02
DAV: 4 -0.640880935567E+03 -0.21804E-04 -0.34084E-04 792 0.198E-02 0.423E-02
DAV: 5 -0.640880903371E+03 0.32197E-04 -0.22882E-04 728 0.162E-02 0.160E-02
DAV: 6 -0.640880904853E+03 -0.14825E-05 -0.42555E-05 512 0.991E-03
93 F= -.64088090E+03 E0= -.64088134E+03 d E =-.644261E-02
curvature: -2.83 expect dE=-0.944E-02 dE for cont linesearch -0.569E-07
trial: gam= 0.49801 g(F)= 0.333E-02 g(S)= 0.000E+00 ort =-0.201E-04 (trialstep = 0.123E+01)
search vector abs. value= 0.833E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640883299423E+03 -0.23961E-02 -0.22185E-01 664 0.510E-01 0.134E-01
DAV: 2 -0.640884053613E+03 -0.75419E-03 -0.83235E-03 816 0.125E-01 0.599E-02
DAV: 3 -0.640884049984E+03 0.36292E-05 -0.39735E-04 872 0.295E-02 0.444E-02
DAV: 4 -0.640884063546E+03 -0.13562E-04 -0.22611E-04 744 0.183E-02 0.389E-02
DAV: 5 -0.640884039737E+03 0.23809E-04 -0.13726E-04 648 0.146E-02 0.151E-02
DAV: 6 -0.640884039128E+03 0.60884E-06 -0.45330E-05 496 0.989E-03
94 F= -.64088404E+03 E0= -.64088421E+03 d E =-.313427E-02
trial-energy change: -0.003134 1 .order -0.003148 -0.004071 -0.002224
step: 2.7024(harm= 2.7024) dis= 0.01973 next Energy= -640.885392 (dE=-0.449E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640884251297E+03 -0.21156E-03 -0.32160E-01 664 0.614E-01 0.163E-01
DAV: 2 -0.640885345879E+03 -0.10946E-02 -0.12055E-02 816 0.150E-01 0.716E-02
DAV: 3 -0.640885335544E+03 0.10336E-04 -0.53239E-04 864 0.345E-02 0.506E-02
DAV: 4 -0.640885368186E+03 -0.32643E-04 -0.30299E-04 848 0.211E-02 0.456E-02
DAV: 5 -0.640885329274E+03 0.38912E-04 -0.23764E-04 712 0.178E-02 0.181E-02
DAV: 6 -0.640885326591E+03 0.26833E-05 -0.52393E-05 552 0.112E-02
95 F= -.64088533E+03 E0= -.64088514E+03 d E =-.442174E-02
curvature: -3.39 expect dE=-0.105E-01 dE for cont linesearch -0.187E-06
trial: gam= 0.92759 g(F)= 0.308E-02 g(S)= 0.000E+00 ort =-0.215E-04 (trialstep = 0.124E+01)
search vector abs. value= 0.102E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640887280188E+03 -0.19509E-02 -0.27533E-01 664 0.568E-01 0.144E-01
DAV: 2 -0.640888181565E+03 -0.90138E-03 -0.99184E-03 824 0.136E-01 0.672E-02
DAV: 3 -0.640888171522E+03 0.10043E-04 -0.42266E-04 888 0.304E-02 0.464E-02
DAV: 4 -0.640888207490E+03 -0.35968E-04 -0.28222E-04 816 0.190E-02 0.428E-02
DAV: 5 -0.640888165192E+03 0.42298E-04 -0.22380E-04 696 0.163E-02 0.149E-02
DAV: 6 -0.640888165254E+03 -0.61882E-07 -0.44725E-05 504 0.938E-03
96 F= -.64088817E+03 E0= -.64088785E+03 d E =-.283866E-02
trial-energy change: -0.002839 1 .order -0.002847 -0.003803 -0.001892
step: 2.4691(harm= 2.4691) dis= 0.01559 next Energy= -640.889111 (dE=-0.378E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640888193146E+03 -0.27954E-04 -0.26982E-01 664 0.563E-01 0.145E-01
DAV: 2 -0.640889084213E+03 -0.89107E-03 -0.97455E-03 824 0.135E-01 0.664E-02
DAV: 3 -0.640889076909E+03 0.73034E-05 -0.42000E-04 888 0.299E-02 0.452E-02
DAV: 4 -0.640889111798E+03 -0.34889E-04 -0.29503E-04 744 0.183E-02 0.415E-02
DAV: 5 -0.640889071061E+03 0.40737E-04 -0.24915E-04 656 0.164E-02 0.142E-02
DAV: 6 -0.640889070398E+03 0.66293E-06 -0.37690E-05 472 0.875E-03
97 F= -.64088907E+03 E0= -.64088857E+03 d E =-.374381E-02
curvature: -4.11 expect dE=-0.909E-02 dE for cont linesearch -0.342E-06
trial: gam= 0.71418 g(F)= 0.221E-02 g(S)= 0.000E+00 ort =-0.291E-04 (trialstep = 0.149E+01)
search vector abs. value= 0.738E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640890625207E+03 -0.15541E-02 -0.24989E-01 656 0.565E-01 0.145E-01
DAV: 2 -0.640891465756E+03 -0.84055E-03 -0.92785E-03 824 0.133E-01 0.689E-02
DAV: 3 -0.640891451252E+03 0.14504E-04 -0.38495E-04 896 0.293E-02 0.462E-02
DAV: 4 -0.640891483754E+03 -0.32502E-04 -0.23887E-04 816 0.185E-02 0.401E-02
DAV: 5 -0.640891445533E+03 0.38221E-04 -0.20777E-04 688 0.165E-02 0.151E-02
DAV: 6 -0.640891444068E+03 0.14644E-05 -0.55171E-05 480 0.902E-03
98 F= -.64089144E+03 E0= -.64089104E+03 d E =-.237367E-02
trial-energy change: -0.002374 1 .order -0.002383 -0.003255 -0.001512
step: 2.7753(harm= 2.7753) dis= 0.01206 next Energy= -640.892109 (dE=-0.304E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640891460158E+03 -0.14625E-04 -0.18779E-01 656 0.490E-01 0.128E-01
DAV: 2 -0.640892099142E+03 -0.63898E-03 -0.70062E-03 824 0.116E-01 0.599E-02
DAV: 3 -0.640892091741E+03 0.74003E-05 -0.30229E-04 888 0.260E-02 0.403E-02
DAV: 4 -0.640892118608E+03 -0.26867E-04 -0.22284E-04 728 0.170E-02 0.375E-02
DAV: 5 -0.640892086107E+03 0.32501E-04 -0.17093E-04 632 0.148E-02 0.134E-02
DAV: 6 -0.640892084427E+03 0.16796E-05 -0.32269E-05 480 0.836E-03
99 F= -.64089208E+03 E0= -.64089175E+03 d E =-.301403E-02
curvature: -4.67 expect dE=-0.927E-02 dE for cont linesearch -0.303E-07
trial: gam= 0.87994 g(F)= 0.198E-02 g(S)= 0.000E+00 ort =-0.692E-05 (trialstep = 0.167E+01)
search vector abs. value= 0.768E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640893192710E+03 -0.11066E-02 -0.38563E-01 656 0.668E-01 0.164E-01
DAV: 2 -0.640894410277E+03 -0.12176E-02 -0.13239E-02 832 0.157E-01 0.805E-02
DAV: 3 -0.640894394019E+03 0.16258E-04 -0.49190E-04 904 0.338E-02 0.550E-02
DAV: 4 -0.640894436405E+03 -0.42386E-04 -0.38909E-04 848 0.229E-02 0.485E-02
DAV: 5 -0.640894386344E+03 0.50061E-04 -0.36183E-04 800 0.199E-02 0.190E-02
DAV: 6 -0.640894380010E+03 0.63345E-05 -0.69670E-05 576 0.117E-02
100 F= -.64089438E+03 E0= -.64089406E+03 d E =-.229558E-02
trial-energy change: -0.002296 1 .order -0.002317 -0.003312 -0.001322
step: 2.7865(harm= 2.7865) dis= 0.01397 next Energy= -640.894841 (dE=-0.276E-02)