Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C H
POSCAR found : 4 types and 424 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.646487538132E+04 0.64649E+04 -0.51803E+05 1713 0.107E+03
DAV: 2 -0.190489291284E+04 -0.83698E+04 -0.81093E+04 2070 0.272E+02
DAV: 3 -0.269620698664E+04 -0.79131E+03 -0.78677E+03 2067 0.890E+01
DAV: 4 -0.271354455525E+04 -0.17338E+02 -0.17288E+02 2049 0.141E+01
DAV: 5 -0.271403192383E+04 -0.48737E+00 -0.48684E+00 2103 0.217E+00 0.114E+02
DAV: 6 -0.244588572230E+04 0.26815E+03 -0.93338E+02 1887 0.299E+01 0.555E+01
DAV: 7 -0.243281151322E+04 0.13074E+02 -0.54619E+01 2166 0.751E+00 0.248E+01
DAV: 8 -0.242921287353E+04 0.35986E+01 -0.91004E+00 2058 0.389E+00 0.972E+00
DAV: 9 -0.242872497193E+04 0.48790E+00 -0.18864E+00 2058 0.176E+00 0.185E+00
DAV: 10 -0.242881255958E+04 -0.87588E-01 -0.26731E-01 2031 0.709E-01 0.120E+00
DAV: 11 -0.242883602832E+04 -0.23469E-01 -0.68698E-02 2058 0.411E-01 0.604E-01
DAV: 12 -0.242884573258E+04 -0.97043E-02 -0.25788E-02 2004 0.280E-01 0.269E-01
DAV: 13 -0.242884558533E+04 0.14725E-03 -0.15703E-02 2166 0.194E-01 0.186E-01
DAV: 14 -0.242884476400E+04 0.82134E-03 -0.60066E-03 2049 0.109E-01 0.109E-01
DAV: 15 -0.242884410964E+04 0.65436E-03 -0.85553E-04 2058 0.613E-02 0.625E-02
DAV: 16 -0.242884348560E+04 0.62404E-03 -0.48304E-04 2220 0.770E-02 0.341E-02
DAV: 17 -0.242884340914E+04 0.76452E-04 -0.84321E-04 2085 0.474E-02 0.265E-02
DAV: 18 -0.242884340513E+04 0.40177E-05 -0.17972E-04 2085 0.179E-02 0.230E-02
DAV: 19 -0.242884339251E+04 0.12618E-04 -0.25354E-05 1671 0.951E-03 0.126E-02
DAV: 20 -0.242884339421E+04 -0.17020E-05 -0.24590E-05 1518 0.914E-03
1 F= -.24288434E+04 E0= -.24288518E+04 d E =-.242884E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.238E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.238E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242868655655E+04 0.15684E+00 -0.25827E+01 1704 0.615E+00 0.228E+00
DAV: 2 -0.242874401632E+04 -0.57460E-01 -0.10261E+00 2085 0.116E+00 0.102E+00
DAV: 3 -0.242872051343E+04 0.23503E-01 -0.88259E-02 2112 0.422E-01 0.616E-01
DAV: 4 -0.242871079871E+04 0.97147E-02 -0.50716E-02 2067 0.318E-01 0.336E-01
DAV: 5 -0.242870418539E+04 0.66133E-02 -0.18751E-02 2085 0.247E-01 0.247E-01
DAV: 6 -0.242870177011E+04 0.24153E-02 -0.97074E-03 2031 0.132E-01 0.334E-01
DAV: 7 -0.242870536360E+04 -0.35935E-02 -0.15344E-03 2157 0.813E-02 0.302E-01
DAV: 8 -0.242870727997E+04 -0.19164E-02 -0.35957E-03 2481 0.115E-01 0.273E-01
DAV: 9 -0.242870954010E+04 -0.22601E-02 -0.27502E-03 2409 0.123E-01 0.276E-01
DAV: 10 -0.242871203750E+04 -0.24974E-02 -0.18050E-03 2094 0.113E-01 0.297E-01
DAV: 11 -0.242871302414E+04 -0.98664E-03 -0.19329E-03 2022 0.541E-02 0.303E-01
DAV: 12 -0.242871337045E+04 -0.34630E-03 -0.12914E-04 2220 0.182E-02 0.308E-01
DAV: 13 -0.242871329123E+04 0.79217E-04 -0.28762E-05 1572 0.627E-03 0.309E-01
DAV: 14 -0.242871516950E+04 -0.18783E-02 -0.55616E-04 2832 0.664E-02 0.350E-01
DAV: 15 -0.242871499516E+04 0.17434E-03 -0.32502E-04 1914 0.172E-02 0.354E-01
DAV: 16 -0.242871736498E+04 -0.23698E-02 -0.26581E-03 2184 0.772E-02 0.467E-01
DAV: 17 -0.242871755570E+04 -0.19072E-03 -0.47076E-03 2067 0.897E-02 0.652E-01
DAV: 18 -0.242872730496E+04 -0.97493E-02 -0.28215E-02 2076 0.233E-01 0.130E+00
DAV: 19 -0.242870668224E+04 0.20623E-01 -0.17187E-02 2616 0.305E-01 0.107E+00
DAV: 20 -0.242870391219E+04 0.27700E-02 -0.13726E-02 1959 0.132E-01 0.971E-01
DAV: 21 -0.242870510328E+04 -0.11911E-02 -0.55139E-04 2049 0.372E-02 0.874E-01
DAV: 22 -0.242870403327E+04 0.10700E-02 -0.16585E-03 2040 0.505E-02 0.684E-01
DAV: 23 -0.242870644775E+04 -0.24145E-02 -0.25711E-03 2130 0.132E-01 0.400E-01
DAV: 24 -0.242870992528E+04 -0.34775E-02 -0.43911E-03 2184 0.182E-01 0.225E-01
DAV: 25 -0.242871174554E+04 -0.18203E-02 -0.48841E-03 1995 0.811E-02 0.296E-01
DAV: 26 -0.242871078988E+04 0.95566E-03 -0.28122E-04 2058 0.365E-02 0.277E-01
DAV: 27 -0.242870714590E+04 0.36440E-02 -0.65495E-03 2733 0.183E-01 0.160E-01
DAV: 28 -0.242870722744E+04 -0.81545E-04 -0.23651E-03 1977 0.528E-02 0.159E-01
DAV: 29 -0.242870761577E+04 -0.38833E-03 -0.18879E-04 2058 0.175E-02 0.151E-01
DAV: 30 -0.242870993181E+04 -0.23160E-02 -0.10397E-03 2112 0.737E-02 0.229E-01
DAV: 31 -0.242871200035E+04 -0.20685E-02 -0.72464E-04 2364 0.899E-02 0.249E-01
DAV: 32 -0.242871374449E+04 -0.17441E-02 -0.15192E-03 2229 0.768E-02 0.252E-01
DAV: 33 -0.242871397069E+04 -0.22620E-03 -0.78468E-04 1932 0.286E-02 0.231E-01
DAV: 34 -0.242871401261E+04 -0.41921E-04 -0.96545E-06 1536 0.353E-03 0.232E-01
DAV: 35 -0.242871426190E+04 -0.24929E-03 -0.19042E-05 1716 0.126E-02 0.228E-01
DAV: 36 -0.242871502537E+04 -0.76347E-03 -0.12309E-04 2391 0.319E-02 0.227E-01
DAV: 37 -0.242871567190E+04 -0.64653E-03 -0.22150E-04 2148 0.260E-02 0.229E-01
DAV: 38 -0.242871588066E+04 -0.20876E-03 -0.76716E-05 1968 0.112E-02 0.227E-01
DAV: 39 -0.242871737798E+04 -0.14973E-02 -0.91324E-05 2265 0.435E-02 0.235E-01
DAV: 40 -0.242871505526E+04 0.23227E-02 -0.15523E-04 2391 0.625E-02 0.216E-01
DAV: 41 -0.242871488258E+04 0.17268E-03 -0.10758E-04 1896 0.841E-03 0.211E-01
DAV: 42 -0.242871429337E+04 0.58922E-03 -0.55542E-05 1995 0.166E-02 0.201E-01
DAV: 43 -0.242871196809E+04 0.23253E-02 -0.33419E-04 2355 0.724E-02 0.186E-01
DAV: 44 -0.242871124032E+04 0.72777E-03 -0.50183E-04 2040 0.321E-02 0.179E-01
DAV: 45 -0.242871093118E+04 0.30914E-03 -0.19668E-04 2031 0.192E-02 0.171E-01
DAV: 46 -0.242871119116E+04 -0.25998E-03 -0.35516E-05 1842 0.103E-02 0.172E-01
DAV: 47 -0.242871145185E+04 -0.26070E-03 -0.12646E-05 1554 0.105E-02 0.175E-01
DAV: 48 -0.242871149505E+04 -0.43199E-04 -0.19004E-05 1473 0.444E-03 0.177E-01
DAV: 49 -0.242871149801E+04 -0.29544E-05 -0.97226E-07 924 0.101E-03
2 F= -.24287115E+04 E0= -.24287212E+04 d E =0.131896E+00
trial-energy change: 0.131896 1 .order 0.131183 -0.237592 0.499959
step: 0.3209(harm= 0.3221) dis= 0.00678 next Energy= -2428.881489 (dE=-0.381E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886714862E+04 -0.15565E+00 -0.11903E+01 1704 0.418E+00 0.154E+00
DAV: 2 -0.242889567741E+04 -0.28529E-01 -0.45690E-01 2076 0.765E-01 0.692E-01
DAV: 3 -0.242888663573E+04 0.90417E-02 -0.41508E-02 2139 0.262E-01 0.424E-01
DAV: 4 -0.242888313522E+04 0.35005E-02 -0.20196E-02 2121 0.182E-01 0.228E-01
DAV: 5 -0.242888179716E+04 0.13381E-02 -0.63339E-03 2058 0.123E-01 0.894E-02
DAV: 6 -0.242888160294E+04 0.19421E-03 -0.23754E-03 2076 0.835E-02 0.795E-02
DAV: 7 -0.242888151504E+04 0.87905E-04 -0.51358E-04 2022 0.362E-02 0.612E-02
DAV: 8 -0.242888141575E+04 0.99287E-04 -0.59516E-05 2031 0.217E-02 0.356E-02
DAV: 9 -0.242888133578E+04 0.79966E-04 -0.10259E-04 2157 0.359E-02 0.155E-02
DAV: 10 -0.242888133916E+04 -0.33721E-05 -0.16273E-04 2049 0.195E-02 0.176E-02
DAV: 11 -0.242888133865E+04 0.50766E-06 -0.36577E-05 1662 0.829E-03
3 F= -.24288813E+04 E0= -.24288901E+04 d E =-.379444E-01
curvature: -0.16 expect dE=-0.537E-02 dE for cont linesearch -0.224E-05
trial: gam= 0.14794 g(F)= 0.333E-01 g(S)= 0.000E+00 ort =-0.182E-02 (trialstep = 0.864E+00)
search vector abs. value= 0.380E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888324261E+04 -0.19035E-02 -0.31708E+00 1716 0.215E+00 0.631E-01
DAV: 2 -0.242888959393E+04 -0.63513E-02 -0.10317E-01 2094 0.351E-01 0.330E-01
DAV: 3 -0.242888789172E+04 0.17022E-02 -0.12136E-02 2166 0.112E-01 0.193E-01
DAV: 4 -0.242888738166E+04 0.51005E-03 -0.40662E-03 2067 0.637E-02 0.107E-01
DAV: 5 -0.242888718000E+04 0.20166E-03 -0.10928E-03 2049 0.437E-02 0.380E-02
DAV: 6 -0.242888716582E+04 0.14183E-04 -0.28621E-04 2094 0.274E-02 0.266E-02
DAV: 7 -0.242888715771E+04 0.81081E-05 -0.92353E-05 2031 0.141E-02
4 F= -.24288872E+04 E0= -.24288966E+04 d E =-.581907E-02
trial-energy change: -0.005819 1 .order -0.005891 -0.028571 0.016789
step: 0.5424(harm= 0.5443) dis= 0.00508 next Energy= -2428.890287 (dE=-0.895E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888975202E+04 -0.25862E-02 -0.43955E-01 1716 0.803E-01 0.230E-01
DAV: 2 -0.242889059938E+04 -0.84736E-03 -0.13550E-02 2067 0.129E-01 0.120E-01
DAV: 3 -0.242889040470E+04 0.19468E-03 -0.18105E-03 2175 0.397E-02 0.748E-02
DAV: 4 -0.242889032846E+04 0.76238E-04 -0.54212E-04 2067 0.232E-02 0.404E-02
DAV: 5 -0.242889030617E+04 0.22289E-04 -0.14966E-04 2031 0.152E-02 0.139E-02
DAV: 6 -0.242889030639E+04 -0.21687E-06 -0.33061E-05 1662 0.853E-03
5 F= -.24288903E+04 E0= -.24288995E+04 d E =-.896774E-02
curvature: -0.31 expect dE=-0.653E-02 dE for cont linesearch -0.943E-08
trial: gam= 0.61246 g(F)= 0.209E-01 g(S)= 0.000E+00 ort =-0.339E-04 (trialstep = 0.800E+00)
search vector abs. value= 0.351E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889558087E+04 -0.52747E-02 -0.23537E+00 1704 0.187E+00 0.442E-01
DAV: 2 -0.242889977782E+04 -0.41969E-02 -0.61292E-02 2067 0.270E-01 0.223E-01
DAV: 3 -0.242889907660E+04 0.70122E-03 -0.55701E-03 2103 0.700E-02 0.139E-01
DAV: 4 -0.242889883578E+04 0.24082E-03 -0.18774E-03 2067 0.415E-02 0.833E-02
DAV: 5 -0.242889873067E+04 0.10511E-03 -0.73197E-04 2049 0.325E-02 0.264E-02
DAV: 6 -0.242889873003E+04 0.64223E-06 -0.15059E-04 2067 0.183E-02 0.179E-02
DAV: 7 -0.242889872622E+04 0.38105E-05 -0.49329E-05 1941 0.104E-02
6 F= -.24288987E+04 E0= -.24289085E+04 d E =-.841983E-02
trial-energy change: -0.008420 1 .order -0.008428 -0.016688 -0.000168
step: 0.8080(harm= 0.8080) dis= 0.00693 next Energy= -2428.898735 (dE=-0.843E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889872195E+04 0.80801E-05 -0.25480E-04 1941 0.203E-02 0.944E-03
DAV: 2 -0.242889872028E+04 0.16661E-05 -0.13066E-05 1311 0.530E-03
7 F= -.24288987E+04 E0= -.24289085E+04 d E =-.841389E-02
curvature: -0.68 expect dE=-0.132E-01 dE for cont linesearch -0.795E-08
trial: gam= 0.93270 g(F)= 0.195E-01 g(S)= 0.000E+00 ort = 0.203E-04 (trialstep = 0.562E+00)
search vector abs. value= 0.501E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890235131E+04 -0.36294E-02 -0.14611E+00 1716 0.146E+00 0.313E-01
DAV: 2 -0.242890505484E+04 -0.27035E-02 -0.35037E-02 2049 0.209E-01 0.157E-01
DAV: 3 -0.242890470806E+04 0.34677E-03 -0.10262E-03 2103 0.450E-02 0.977E-02
DAV: 4 -0.242890457519E+04 0.13287E-03 -0.98432E-04 2067 0.395E-02 0.556E-02
DAV: 5 -0.242890453744E+04 0.37748E-04 -0.53925E-04 2166 0.245E-02 0.296E-02
DAV: 6 -0.242890452653E+04 0.10911E-04 -0.98245E-05 2031 0.135E-02 0.189E-02
DAV: 7 -0.242890451630E+04 0.10228E-04 -0.31671E-05 1770 0.103E-02 0.998E-03
DAV: 8 -0.242890450898E+04 0.73225E-05 -0.93549E-06 1437 0.808E-03
8 F= -.24289045E+04 E0= -.24289150E+04 d E =-.578870E-02
trial-energy change: -0.005789 1 .order -0.005846 -0.010961 -0.000731
step: 0.6036(harm= 0.6021) dis= 0.00636 next Energy= -2428.904536 (dE=-0.582E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890451257E+04 0.37366E-05 -0.80647E-03 1752 0.109E-01 0.231E-02
DAV: 2 -0.242890452554E+04 -0.12973E-04 -0.21570E-04 2067 0.172E-02 0.128E-02
DAV: 3 -0.242890452082E+04 0.47241E-05 -0.83881E-06 1257 0.481E-03
9 F= -.24289045E+04 E0= -.24289153E+04 d E =-.580054E-02
curvature: -0.77 expect dE=-0.911E-02 dE for cont linesearch -0.212E-07
trial: gam= 0.60092 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.371E-04 (trialstep = 0.570E+00)
search vector abs. value= 0.298E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890731611E+04 -0.27906E-02 -0.84397E-01 1704 0.110E+00 0.235E-01
DAV: 2 -0.242890897266E+04 -0.16566E-02 -0.20519E-02 2058 0.157E-01 0.125E-01
DAV: 3 -0.242890877554E+04 0.19713E-03 -0.87730E-04 2112 0.346E-02 0.791E-02
DAV: 4 -0.242890872406E+04 0.51472E-04 -0.74027E-04 2058 0.264E-02 0.514E-02
DAV: 5 -0.242890869123E+04 0.32838E-04 -0.31942E-04 2085 0.179E-02 0.164E-02
DAV: 6 -0.242890869215E+04 -0.92844E-06 -0.48629E-05 1815 0.963E-03
10 F= -.24289087E+04 E0= -.24289194E+04 d E =-.417134E-02
trial-energy change: -0.004171 1 .order -0.004169 -0.006721 -0.001616
step: 0.7508(harm= 0.7508) dis= 0.00695 next Energy= -2428.908945 (dE=-0.442E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890879940E+04 -0.10818E-03 -0.84730E-02 1710 0.349E-01 0.772E-02
DAV: 2 -0.242890897432E+04 -0.17491E-03 -0.21173E-03 2058 0.505E-02 0.393E-02
DAV: 3 -0.242890895439E+04 0.19929E-04 -0.85594E-05 1890 0.112E-02 0.250E-02
DAV: 4 -0.242890894913E+04 0.52533E-05 -0.77325E-05 1698 0.902E-03
11 F= -.24289089E+04 E0= -.24289196E+04 d E =-.442832E-02
curvature: -0.95 expect dE=-0.111E-01 dE for cont linesearch -0.965E-07
trial: gam= 0.97753 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.550E-04 (trialstep = 0.451E+00)
search vector abs. value= 0.401E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891148075E+04 -0.25264E-02 -0.71002E-01 1710 0.100E+00 0.227E-01
DAV: 2 -0.242891279137E+04 -0.13106E-02 -0.16034E-02 2049 0.138E-01 0.107E-01
DAV: 3 -0.242891264546E+04 0.14591E-03 -0.46689E-04 2085 0.283E-02 0.657E-02
DAV: 4 -0.242891260941E+04 0.36048E-04 -0.49239E-04 2148 0.258E-02 0.421E-02
DAV: 5 -0.242891258956E+04 0.19856E-04 -0.25710E-04 2130 0.145E-02 0.169E-02
DAV: 6 -0.242891258832E+04 0.12364E-05 -0.30609E-05 1527 0.738E-03
12 F= -.24289126E+04 E0= -.24289236E+04 d E =-.363919E-02
trial-energy change: -0.003639 1 .order -0.003634 -0.005253 -0.002015
step: 0.7320(harm= 0.7320) dis= 0.00914 next Energy= -2428.913210 (dE=-0.426E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891277866E+04 -0.18910E-03 -0.27542E-01 1704 0.626E-01 0.143E-01
DAV: 2 -0.242891329857E+04 -0.51991E-03 -0.62832E-03 2049 0.864E-02 0.661E-02
DAV: 3 -0.242891323991E+04 0.58656E-04 -0.16932E-04 2079 0.180E-02 0.403E-02
DAV: 4 -0.242891322313E+04 0.16787E-04 -0.19214E-04 2148 0.173E-02 0.254E-02
DAV: 5 -0.242891321423E+04 0.88954E-05 -0.10190E-04 1860 0.958E-03 0.113E-02
DAV: 6 -0.242891321200E+04 0.22298E-05 -0.13471E-05 1356 0.550E-03
13 F= -.24289132E+04 E0= -.24289246E+04 d E =-.426287E-02
curvature: -1.26 expect dE=-0.123E-01 dE for cont linesearch -0.734E-07
trial: gam= 0.83125 g(F)= 0.978E-02 g(S)= 0.000E+00 ort = 0.483E-04 (trialstep = 0.507E+00)
search vector abs. value= 0.376E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891507192E+04 -0.18577E-02 -0.81547E-01 1704 0.107E+00 0.235E-01
DAV: 2 -0.242891655959E+04 -0.14877E-02 -0.18721E-02 2049 0.148E-01 0.118E-01
DAV: 3 -0.242891639048E+04 0.16911E-03 -0.81484E-04 2085 0.322E-02 0.758E-02
DAV: 4 -0.242891634970E+04 0.40783E-04 -0.72270E-04 2157 0.256E-02 0.528E-02
DAV: 5 -0.242891631485E+04 0.34847E-04 -0.34220E-04 2094 0.170E-02 0.162E-02
DAV: 6 -0.242891631526E+04 -0.41317E-06 -0.45742E-05 1743 0.918E-03
14 F= -.24289163E+04 E0= -.24289281E+04 d E =-.310326E-02
trial-energy change: -0.003103 1 .order -0.003114 -0.004982 -0.001246
step: 0.6765(harm= 0.6765) dis= 0.00855 next Energy= -2428.916534 (dE=-0.332E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891637712E+04 -0.62275E-04 -0.90691E-02 1716 0.358E-01 0.811E-02
DAV: 2 -0.242891654801E+04 -0.17088E-03 -0.21119E-03 2049 0.498E-02 0.391E-02
DAV: 3 -0.242891652897E+04 0.19039E-04 -0.88526E-05 1968 0.110E-02 0.252E-02
DAV: 4 -0.242891652394E+04 0.50304E-05 -0.86452E-05 1617 0.931E-03
15 F= -.24289165E+04 E0= -.24289286E+04 d E =-.331194E-02
curvature: -1.29 expect dE=-0.927E-02 dE for cont linesearch -0.605E-07
trial: gam= 0.73182 g(F)= 0.716E-02 g(S)= 0.000E+00 ort = 0.419E-04 (trialstep = 0.541E+00)
search vector abs. value= 0.273E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891810512E+04 -0.15761E-02 -0.58187E-01 1704 0.920E-01 0.200E-01
DAV: 2 -0.242891920466E+04 -0.10995E-02 -0.14033E-02 2049 0.129E-01 0.105E-01
DAV: 3 -0.242891909085E+04 0.11381E-03 -0.74468E-04 2076 0.283E-02 0.683E-02
DAV: 4 -0.242891905700E+04 0.33843E-04 -0.56348E-04 2184 0.221E-02 0.470E-02
DAV: 5 -0.242891903324E+04 0.23761E-04 -0.27411E-04 2085 0.161E-02 0.147E-02
DAV: 6 -0.242891903332E+04 -0.74288E-07 -0.37029E-05 1608 0.818E-03
16 F= -.24289190E+04 E0= -.24289311E+04 d E =-.250938E-02
trial-energy change: -0.002509 1 .order -0.002501 -0.003892 -0.001110
step: 0.7572(harm= 0.7572) dis= 0.00757 next Energy= -2428.919247 (dE=-0.272E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891909456E+04 -0.61313E-04 -0.92972E-02 1716 0.368E-01 0.816E-02
DAV: 2 -0.242891927799E+04 -0.18343E-03 -0.22802E-03 2049 0.521E-02 0.418E-02
DAV: 3 -0.242891925928E+04 0.18705E-04 -0.11296E-04 2067 0.116E-02 0.271E-02
DAV: 4 -0.242891925353E+04 0.57512E-05 -0.94898E-05 1500 0.944E-03
17 F= -.24289193E+04 E0= -.24289313E+04 d E =-.272959E-02
curvature: -1.44 expect dE=-0.983E-02 dE for cont linesearch -0.115E-07
trial: gam= 0.95050 g(F)= 0.683E-02 g(S)= 0.000E+00 ort = 0.148E-04 (trialstep = 0.506E+00)
search vector abs. value= 0.316E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892070216E+04 -0.14429E-02 -0.59542E-01 1704 0.922E-01 0.195E-01
DAV: 2 -0.242892180623E+04 -0.11041E-02 -0.14073E-02 2022 0.127E-01 0.107E-01
DAV: 3 -0.242892170044E+04 0.10579E-03 -0.10362E-03 2103 0.288E-02 0.729E-02
DAV: 4 -0.242892165087E+04 0.49573E-04 -0.60737E-04 2085 0.206E-02 0.460E-02
DAV: 5 -0.242892161692E+04 0.33947E-04 -0.21882E-04 2031 0.182E-02 0.152E-02
DAV: 6 -0.242892160860E+04 0.83275E-05 -0.50280E-05 2022 0.107E-02
18 F= -.24289216E+04 E0= -.24289348E+04 d E =-.235507E-02
trial-energy change: -0.002355 1 .order -0.002378 -0.003465 -0.001291
step: 0.8068(harm= 0.8068) dis= 0.00790 next Energy= -2428.922015 (dE=-0.276E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892161786E+04 -0.93349E-06 -0.21025E-01 1704 0.549E-01 0.120E-01
DAV: 2 -0.242892197842E+04 -0.36057E-03 -0.51777E-03 2022 0.789E-02 0.672E-02
DAV: 3 -0.242892189198E+04 0.86441E-04 -0.50163E-04 2130 0.234E-02 0.522E-02
DAV: 4 -0.242892179959E+04 0.92391E-04 -0.24803E-04 2202 0.196E-02 0.383E-02
DAV: 5 -0.242892162742E+04 0.17217E-03 -0.68874E-05 2121 0.247E-02 0.426E-02
DAV: 6 -0.242892185320E+04 -0.22579E-03 -0.95276E-05 2463 0.361E-02 0.253E-02
DAV: 7 -0.242892196979E+04 -0.11659E-03 -0.31065E-04 2310 0.333E-02 0.217E-02
DAV: 8 -0.242892203606E+04 -0.66269E-04 -0.18066E-04 2058 0.241E-02 0.233E-02
DAV: 9 -0.242892207054E+04 -0.34479E-04 -0.38448E-05 1851 0.162E-02 0.191E-02
DAV: 10 -0.242892210255E+04 -0.32016E-04 -0.25342E-05 1806 0.186E-02 0.157E-02
DAV: 11 -0.242892215266E+04 -0.50111E-04 -0.57853E-05 2238 0.336E-02 0.126E-02
DAV: 12 -0.242892219881E+04 -0.46150E-04 -0.20566E-04 1995 0.214E-02 0.215E-02
DAV: 13 -0.242892216815E+04 0.30662E-04 -0.57377E-05 2031 0.169E-02 0.279E-02
DAV: 14 -0.242892216055E+04 0.76068E-05 -0.25356E-05 1761 0.600E-03
19 F= -.24289222E+04 E0= -.24289335E+04 d E =-.290702E-02
curvature: -1.86 expect dE=-0.121E-01 dE for cont linesearch -0.295E-05
trial: gam= 0.90448 g(F)= 0.650E-02 g(S)= 0.000E+00 ort = 0.224E-03 (trialstep = 0.546E+00)
search vector abs. value= 0.327E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892315475E+04 -0.98660E-03 -0.79039E-01 1704 0.106E+00 0.233E-01
DAV: 2 -0.242892458948E+04 -0.14347E-02 -0.21563E-02 2040 0.156E-01 0.143E-01
DAV: 3 -0.242892432341E+04 0.26607E-03 -0.31477E-03 2148 0.459E-02 0.957E-02
DAV: 4 -0.242892414258E+04 0.18083E-03 -0.81222E-04 2058 0.305E-02 0.549E-02
DAV: 5 -0.242892385590E+04 0.28668E-03 -0.24567E-04 2184 0.420E-02 0.418E-02
DAV: 6 -0.242892388032E+04 -0.24423E-04 -0.26276E-04 1932 0.160E-02 0.405E-02
DAV: 7 -0.242892387623E+04 0.40889E-05 -0.29908E-06 1230 0.187E-03
20 F= -.24289239E+04 E0= -.24289385E+04 d E =-.171568E-02
trial-energy change: -0.001716 1 .order -0.002071 -0.003660 -0.000481
step: 0.6290(harm= 0.6290) dis= 0.00586 next Energy= -2428.924268 (dE=-0.211E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892392045E+04 -0.40135E-04 -0.18054E-02 1725 0.161E-01 0.624E-02
DAV: 2 -0.242892365467E+04 0.26579E-03 -0.48945E-04 2166 0.382E-02 0.573E-02
DAV: 3 -0.242892357155E+04 0.83120E-04 -0.19035E-04 2049 0.161E-02 0.582E-02
DAV: 4 -0.242892364311E+04 -0.71566E-04 -0.15903E-05 1554 0.696E-03 0.565E-02
DAV: 5 -0.242892419571E+04 -0.55260E-03 -0.45592E-04 2589 0.691E-02 0.664E-02
DAV: 6 -0.242892449539E+04 -0.29968E-03 -0.86491E-04 2310 0.599E-02 0.787E-02
DAV: 7 -0.242892465984E+04 -0.16445E-03 -0.65308E-04 2049 0.363E-02 0.697E-02
DAV: 8 -0.242892465521E+04 0.46286E-05 -0.10108E-04 1968 0.986E-03 0.659E-02
DAV: 9 -0.242892467620E+04 -0.20987E-04 -0.17300E-06 1086 0.457E-03 0.672E-02
DAV: 10 -0.242892492853E+04 -0.25234E-03 -0.20382E-04 2562 0.461E-02 0.894E-02
DAV: 11 -0.242892440702E+04 0.52152E-03 -0.28944E-04 2652 0.873E-02 0.785E-02
DAV: 12 -0.242892279760E+04 0.16094E-02 -0.24046E-03 2877 0.164E-01 0.143E-01
DAV: 13 -0.242892309516E+04 -0.29756E-03 -0.26012E-03 1923 0.420E-02 0.140E-01
DAV: 14 -0.242892296772E+04 0.12744E-03 -0.32333E-05 1923 0.892E-03 0.146E-01
DAV: 15 -0.242892214123E+04 0.82649E-03 -0.10883E-04 2283 0.417E-02 0.200E-01
DAV: 16 -0.242892193907E+04 0.20216E-03 -0.18271E-04 1968 0.143E-02 0.210E-01
DAV: 17 -0.242892228472E+04 -0.34565E-03 -0.26959E-05 1806 0.162E-02 0.196E-01
DAV: 18 -0.242892181088E+04 0.47385E-03 -0.22648E-05 1617 0.230E-02 0.222E-01
DAV: 19 -0.242892184047E+04 -0.29595E-04 -0.28102E-05 1743 0.128E-02 0.228E-01
DAV: 20 -0.242892162347E+04 0.21700E-03 -0.76472E-05 2031 0.112E-02 0.237E-01
DAV: 21 -0.242892184156E+04 -0.21809E-03 -0.10027E-04 2112 0.157E-02 0.234E-01
DAV: 22 -0.242892185884E+04 -0.17276E-04 -0.28656E-05 1554 0.573E-03 0.233E-01
DAV: 23 -0.242892197573E+04 -0.11689E-03 -0.10396E-05 1392 0.644E-03 0.230E-01
DAV: 24 -0.242892275592E+04 -0.78019E-03 -0.54965E-04 2256 0.429E-02 0.220E-01
DAV: 25 -0.242892315113E+04 -0.39521E-03 -0.43827E-04 2049 0.274E-02 0.219E-01
DAV: 26 -0.242892322111E+04 -0.69985E-04 -0.34808E-05 1500 0.666E-03 0.218E-01
DAV: 27 -0.242892336517E+04 -0.14406E-03 -0.42430E-05 1851 0.831E-03 0.225E-01
DAV: 28 -0.242892347707E+04 -0.11190E-03 -0.49664E-05 1761 0.865E-03 0.229E-01
DAV: 29 -0.242892392939E+04 -0.45232E-03 -0.61800E-05 2103 0.368E-02 0.192E-01
DAV: 30 -0.242892414699E+04 -0.21760E-03 -0.21580E-04 2175 0.327E-02 0.167E-01
DAV: 31 -0.242892410061E+04 0.46379E-04 -0.11762E-04 1932 0.113E-02 0.165E-01
DAV: 32 -0.242892409636E+04 0.42559E-05 -0.43952E-06 1158 0.253E-03
21 F= -.24289241E+04 E0= -.24289392E+04 d E =-.193581E-02
curvature: -1.54 expect dE=-0.113E-01 dE for cont linesearch -0.163E-06
trial: gam= 1.08183 g(F)= 0.736E-02 g(S)= 0.000E+00 ort = 0.589E-04 (trialstep = 0.402E+00)
search vector abs. value= 0.458E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892512150E+04 -0.10209E-02 -0.62489E-01 1704 0.941E-01 0.245E-01
DAV: 2 -0.242892569355E+04 -0.57205E-03 -0.18162E-02 2040 0.148E-01 0.153E-01
DAV: 3 -0.242892529873E+04 0.39483E-03 -0.46017E-03 2076 0.601E-02 0.124E-01
DAV: 4 -0.242892477080E+04 0.52793E-03 -0.14553E-03 2220 0.422E-02 0.973E-02
DAV: 5 -0.242892462494E+04 0.14586E-03 -0.32661E-04 2004 0.192E-02 0.998E-02
DAV: 6 -0.242892464046E+04 -0.15520E-04 -0.19212E-05 1464 0.434E-03 0.991E-02
DAV: 7 -0.242892547370E+04 -0.83324E-03 -0.37879E-04 2499 0.741E-02 0.881E-02
DAV: 8 -0.242892578642E+04 -0.31272E-03 -0.99964E-04 2229 0.587E-02 0.975E-02
DAV: 9 -0.242892592769E+04 -0.14127E-03 -0.47714E-04 2121 0.411E-02 0.933E-02
DAV: 10 -0.242892598554E+04 -0.57854E-04 -0.19228E-04 2058 0.260E-02 0.804E-02
DAV: 11 -0.242892603168E+04 -0.46133E-04 -0.51816E-05 2148 0.255E-02 0.746E-02
DAV: 12 -0.242892613288E+04 -0.10120E-03 -0.24693E-04 2526 0.595E-02 0.571E-02
DAV: 13 -0.242892629784E+04 -0.16496E-03 -0.71420E-04 2040 0.436E-02 0.519E-02
DAV: 14 -0.242892632029E+04 -0.22456E-04 -0.23365E-04 1914 0.152E-02 0.440E-02
DAV: 15 -0.242892641459E+04 -0.94302E-04 -0.12901E-05 1608 0.167E-02 0.493E-02
DAV: 16 -0.242892628179E+04 0.13280E-03 -0.37475E-05 1959 0.227E-02 0.416E-02
DAV: 17 -0.242892603118E+04 0.25061E-03 -0.37263E-04 2211 0.661E-02 0.704E-02
DAV: 18 -0.242892595409E+04 0.77093E-04 -0.53853E-04 2022 0.369E-02 0.711E-02
DAV: 19 -0.242892597128E+04 -0.17190E-04 -0.18596E-04 1869 0.135E-02 0.550E-02
DAV: 20 -0.242892597124E+04 0.37748E-07 -0.19475E-06 1095 0.150E-03
22 F= -.24289260E+04 E0= -.24289379E+04 d E =-.187488E-02
trial-energy change: -0.001875 1 .order -0.001800 -0.002988 -0.000612
step: 0.4864(harm= 0.5057) dis= 0.00467 next Energy= -2428.926036 (dE=-0.194E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892601250E+04 -0.41225E-04 -0.27389E-02 1716 0.197E-01 0.683E-02
DAV: 2 -0.242892598856E+04 0.23946E-04 -0.91085E-04 2067 0.369E-02 0.387E-02
DAV: 3 -0.242892596931E+04 0.19243E-04 -0.34559E-04 2022 0.184E-02 0.310E-02
DAV: 4 -0.242892594507E+04 0.24239E-04 -0.99846E-05 1743 0.102E-02 0.171E-02
DAV: 5 -0.242892590960E+04 0.35474E-04 -0.26652E-05 1725 0.118E-02 0.157E-02
DAV: 6 -0.242892590734E+04 0.22625E-05 -0.25941E-05 1671 0.501E-03
23 F= -.24289259E+04 E0= -.24289391E+04 d E =-.181098E-02
curvature: -1.50 expect dE=-0.876E-02 dE for cont linesearch -0.154E-04
trial: gam= 0.58667 g(F)= 0.582E-02 g(S)= 0.000E+00 ort = 0.684E-03 (trialstep = 0.419E+00)
search vector abs. value= 0.224E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892711327E+04 -0.12037E-02 -0.35311E-01 1704 0.714E-01 0.169E-01
DAV: 2 -0.242892779494E+04 -0.68167E-03 -0.88920E-03 2058 0.103E-01 0.886E-02
DAV: 3 -0.242892767934E+04 0.11559E-03 -0.86178E-04 2256 0.286E-02 0.620E-02
DAV: 4 -0.242892759098E+04 0.88363E-04 -0.47765E-04 2094 0.203E-02 0.470E-02
DAV: 5 -0.242892739111E+04 0.19987E-03 -0.18143E-04 2229 0.322E-02 0.398E-02
DAV: 6 -0.242892753478E+04 -0.14366E-03 -0.86671E-05 2139 0.230E-02 0.298E-02
DAV: 7 -0.242892762614E+04 -0.91358E-04 -0.12853E-04 2121 0.239E-02 0.245E-02
DAV: 8 -0.242892775417E+04 -0.12803E-03 -0.19225E-04 2373 0.415E-02 0.230E-02
DAV: 9 -0.242892786626E+04 -0.11209E-03 -0.30647E-04 2310 0.438E-02 0.294E-02
DAV: 10 -0.242892789804E+04 -0.31780E-04 -0.28570E-04 1923 0.166E-02 0.476E-02
DAV: 11 -0.242892788368E+04 0.14364E-04 -0.16876E-06 1293 0.498E-03 0.467E-02
DAV: 12 -0.242892800581E+04 -0.12213E-03 -0.65612E-05 2355 0.331E-02 0.693E-02
DAV: 13 -0.242892806653E+04 -0.60719E-04 -0.17650E-04 2013 0.163E-02 0.847E-02
DAV: 14 -0.242892805652E+04 0.10009E-04 -0.22393E-05 1500 0.572E-03 0.883E-02
DAV: 15 -0.242892805240E+04 0.41236E-05 -0.18582E-06 978 0.173E-03
24 F= -.24289281E+04 E0= -.24289390E+04 d E =-.214506E-02
trial-energy change: -0.002145 1 .order -0.001823 -0.002607 -0.001039
step: 0.5278(harm= 0.6966) dis= 0.00271 next Energy= -2428.928193 (dE=-0.229E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892811358E+04 -0.57059E-04 -0.23712E-02 1716 0.187E-01 0.885E-02
DAV: 2 -0.242892805617E+04 0.57410E-04 -0.15819E-03 2049 0.515E-02 0.343E-02
DAV: 3 -0.242892803402E+04 0.22152E-04 -0.25199E-04 2058 0.185E-02 0.257E-02
DAV: 4 -0.242892801051E+04 0.23505E-04 -0.83785E-05 1725 0.984E-03 0.182E-02
DAV: 5 -0.242892797481E+04 0.35704E-04 -0.30502E-05 1662 0.113E-02 0.159E-02
DAV: 6 -0.242892796093E+04 0.13878E-04 -0.29863E-05 1860 0.726E-03 0.157E-02
DAV: 7 -0.242892795993E+04 0.10077E-05 -0.39938E-06 1050 0.222E-03
25 F= -.24289280E+04 E0= -.24289408E+04 d E =-.205259E-02
curvature: -0.79 expect dE=-0.312E-02 dE for cont linesearch -0.772E-04
ZBRENT: increasing intervall
opt : 0.7454 next Energy= -2428.928064 (dE=-0.216E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892792897E+04 0.31965E-04 -0.95075E-02 1704 0.370E-01 0.934E-02
DAV: 2 -0.242892808544E+04 -0.15647E-03 -0.24018E-03 2040 0.540E-02 0.491E-02
DAV: 3 -0.242892802777E+04 0.57669E-04 -0.29155E-04 2229 0.188E-02 0.359E-02
DAV: 4 -0.242892797845E+04 0.49314E-04 -0.14782E-04 1950 0.143E-02 0.284E-02
DAV: 5 -0.242892787216E+04 0.10630E-03 -0.48859E-05 1959 0.227E-02 0.277E-02
DAV: 6 -0.242892798444E+04 -0.11229E-03 -0.44890E-05 2121 0.240E-02 0.212E-02
DAV: 7 -0.242892806791E+04 -0.83468E-04 -0.14503E-04 2166 0.281E-02 0.176E-02
DAV: 8 -0.242892817676E+04 -0.10885E-03 -0.19545E-04 2337 0.410E-02 0.217E-02
DAV: 9 -0.242892821963E+04 -0.42876E-04 -0.26588E-04 1968 0.166E-02 0.359E-02
DAV: 10 -0.242892822403E+04 -0.44002E-05 -0.44050E-06 1329 0.320E-03
26 F= -.24289282E+04 E0= -.24289397E+04 d E =-.231670E-02
curvature: -1.07 expect dE=-0.861E-02 dE for cont linesearch -0.102E-04
trial: gam= 1.52700 g(F)= 0.806E-02 g(S)= 0.000E+00 ort =-0.462E-03 (trialstep = 0.184E+00)
search vector abs. value= 0.588E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892896576E+04 -0.74613E-03 -0.17483E-01 1704 0.502E-01 0.123E-01
DAV: 2 -0.242892917353E+04 -0.20777E-03 -0.47092E-03 2049 0.821E-02 0.625E-02
DAV: 3 -0.242892908219E+04 0.91344E-04 -0.48383E-04 2049 0.304E-02 0.421E-02
DAV: 4 -0.242892897482E+04 0.10737E-03 -0.16587E-04 1977 0.195E-02 0.400E-02
DAV: 5 -0.242892885183E+04 0.12299E-03 -0.10321E-04 2067 0.198E-02 0.377E-02
DAV: 6 -0.242892897001E+04 -0.11818E-03 -0.53780E-05 2031 0.184E-02 0.331E-02
DAV: 7 -0.242892912187E+04 -0.15186E-03 -0.18746E-04 2265 0.342E-02 0.272E-02
DAV: 8 -0.242892935500E+04 -0.23313E-03 -0.45772E-04 2445 0.633E-02 0.313E-02
DAV: 9 -0.242892957966E+04 -0.22466E-03 -0.73070E-04 2121 0.493E-02 0.532E-02
DAV: 10 -0.242892954602E+04 0.33642E-04 -0.29984E-04 1995 0.207E-02 0.688E-02
DAV: 11 -0.242892944812E+04 0.97892E-04 -0.49837E-05 1959 0.203E-02 0.636E-02
DAV: 12 -0.242892918603E+04 0.26209E-03 -0.19680E-04 2580 0.546E-02 0.571E-02
DAV: 13 -0.242892899677E+04 0.18926E-03 -0.51957E-04 2283 0.465E-02 0.533E-02
DAV: 14 -0.242892883019E+04 0.16658E-03 -0.25299E-04 2211 0.352E-02 0.615E-02
DAV: 15 -0.242892916768E+04 -0.33749E-03 -0.24947E-04 2310 0.648E-02 0.293E-02
DAV: 16 -0.242892939708E+04 -0.22940E-03 -0.62163E-04 2310 0.635E-02 0.256E-02
DAV: 17 -0.242892962839E+04 -0.23131E-03 -0.66393E-04 2175 0.515E-02 0.377E-02
DAV: 18 -0.242892972924E+04 -0.10085E-03 -0.34109E-04 2013 0.227E-02 0.515E-02
DAV: 19 -0.242892982133E+04 -0.92087E-04 -0.15401E-05 1653 0.158E-02 0.518E-02
DAV: 20 -0.242892982096E+04 0.36594E-06 -0.37069E-05 1815 0.545E-03
27 F= -.24289298E+04 E0= -.24289398E+04 d E =-.159693E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001597 1 .order -0.001192 -0.001355 -0.001028
step: 0.7369(harm= 0.7624) dis= 0.00544 next Energy= -2428.931029 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892828642E+04 0.15349E-02 -0.15760E+00 1704 0.150E+00 0.317E-01
DAV: 2 -0.242893099995E+04 -0.27135E-02 -0.37237E-02 2022 0.215E-01 0.172E-01
DAV: 3 -0.242893059877E+04 0.40118E-03 -0.27562E-03 2166 0.604E-02 0.113E-01
DAV: 4 -0.242893032594E+04 0.27283E-03 -0.17248E-03 2067 0.407E-02 0.861E-02
DAV: 5 -0.242892986709E+04 0.45885E-03 -0.82627E-04 2283 0.545E-02 0.476E-02
DAV: 6 -0.242892974627E+04 0.12082E-03 -0.54522E-04 2040 0.302E-02 0.513E-02
DAV: 7 -0.242892990943E+04 -0.16316E-03 -0.75025E-05 2085 0.173E-02 0.574E-02
DAV: 8 -0.242893055070E+04 -0.64127E-03 -0.46084E-04 2643 0.863E-02 0.808E-02
DAV: 9 -0.242893109247E+04 -0.54177E-03 -0.12303E-03 2247 0.702E-02 0.103E-01
DAV: 10 -0.242893055607E+04 0.53640E-03 -0.62850E-04 2157 0.685E-02 0.872E-02
DAV: 11 -0.242892859588E+04 0.19602E-02 -0.21506E-03 2724 0.173E-01 0.121E-01
DAV: 12 -0.242893021698E+04 -0.16211E-02 -0.98880E-04 2508 0.141E-01 0.481E-02
DAV: 13 -0.242893165140E+04 -0.14344E-02 -0.27556E-03 2886 0.175E-01 0.658E-02
DAV: 14 -0.242893535325E+04 -0.37018E-02 -0.56977E-03 2418 0.211E-01 0.166E-01
DAV: 15 -0.242893522530E+04 0.12794E-03 -0.50317E-03 1932 0.665E-02 0.201E-01
DAV: 16 -0.242893534371E+04 -0.11840E-03 -0.14526E-04 2112 0.124E-02 0.205E-01
DAV: 17 -0.242893458081E+04 0.76290E-03 -0.54916E-05 2058 0.307E-02 0.198E-01
DAV: 18 -0.242893343546E+04 0.11453E-02 -0.27722E-04 2292 0.561E-02 0.194E-01
DAV: 19 -0.242893461436E+04 -0.11789E-02 -0.16751E-04 2553 0.479E-02 0.243E-01
DAV: 20 -0.242893537861E+04 -0.76425E-03 -0.34622E-04 2472 0.357E-02 0.271E-01
DAV: 21 -0.242893621185E+04 -0.83324E-03 -0.30526E-04 2382 0.346E-02 0.305E-01
DAV: 22 -0.242893720171E+04 -0.98986E-03 -0.87862E-05 2301 0.374E-02 0.325E-01
DAV: 23 -0.242893582314E+04 0.13786E-02 -0.19250E-04 2436 0.456E-02 0.306E-01
DAV: 24 -0.242893375513E+04 0.20680E-02 -0.80985E-04 2526 0.833E-02 0.253E-01
DAV: 25 -0.242893030285E+04 0.34523E-02 -0.43060E-03 2769 0.215E-01 0.138E-01
DAV: 26 -0.242893043435E+04 -0.13150E-03 -0.78448E-03 2031 0.995E-02 0.768E-02
DAV: 27 -0.242893022934E+04 0.20501E-03 -0.52089E-04 2148 0.446E-02 0.854E-02
DAV: 28 -0.242892992193E+04 0.30741E-03 -0.39265E-04 2337 0.499E-02 0.990E-02
DAV: 29 -0.242892994741E+04 -0.25476E-04 -0.31517E-04 1914 0.184E-02 0.115E-01
DAV: 30 -0.242892981595E+04 0.13146E-03 -0.50836E-06 1527 0.155E-02 0.118E-01
DAV: 31 -0.242892988753E+04 -0.71582E-04 -0.47920E-06 1419 0.861E-03 0.116E-01
DAV: 32 -0.242892988605E+04 0.14815E-05 -0.22523E-06 996 0.146E-03
28 F= -.24289299E+04 E0= -.24289436E+04 d E =-.166201E-02
curvature: -3.04 expect dE=-0.424E-01 dE for cont linesearch -0.254E-03
ZBRENT: interpolating
opt : 0.5797 next Energy= -2428.930060 (dE=-0.184E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892987073E+04 0.16800E-04 -0.12751E-01 1704 0.428E-01 0.138E-01
DAV: 2 -0.242892980147E+04 0.69254E-04 -0.33711E-03 2022 0.670E-02 0.843E-02
DAV: 3 -0.242892943576E+04 0.36571E-03 -0.72008E-04 2238 0.389E-02 0.819E-02
DAV: 4 -0.242892917969E+04 0.25607E-03 -0.38375E-04 2094 0.265E-02 0.805E-02
DAV: 5 -0.242892966619E+04 -0.48650E-03 -0.14277E-04 2301 0.380E-02 0.761E-02
DAV: 6 -0.242892999624E+04 -0.33005E-03 -0.46950E-04 2373 0.458E-02 0.616E-02
DAV: 7 -0.242893048611E+04 -0.48986E-03 -0.76660E-04 2481 0.900E-02 0.471E-02
DAV: 8 -0.242893149730E+04 -0.10112E-02 -0.17118E-03 2400 0.134E-01 0.817E-02
DAV: 9 -0.242893057512E+04 0.92219E-03 -0.21746E-03 2184 0.123E-01 0.859E-02
DAV: 10 -0.242893035821E+04 0.21690E-03 -0.11543E-03 2058 0.446E-02 0.593E-02
DAV: 11 -0.242893013219E+04 0.22602E-03 -0.36159E-04 2436 0.429E-02 0.521E-02
DAV: 12 -0.242892908051E+04 0.10517E-02 -0.48612E-04 2949 0.105E-01 0.106E-01
DAV: 13 -0.242892793242E+04 0.11481E-02 -0.19619E-03 2175 0.788E-02 0.153E-01
DAV: 14 -0.242892830746E+04 -0.37504E-03 -0.78794E-04 1959 0.305E-02 0.142E-01
DAV: 15 -0.242892891974E+04 -0.61228E-03 -0.14463E-04 2265 0.396E-02 0.106E-01
DAV: 16 -0.242892879867E+04 0.12107E-03 -0.13461E-04 1896 0.124E-02 0.110E-01
DAV: 17 -0.242892834010E+04 0.45857E-03 -0.33818E-05 1878 0.230E-02 0.133E-01
DAV: 18 -0.242892833626E+04 0.38430E-05 -0.40249E-05 1842 0.611E-03
29 F= -.24289283E+04 E0= -.24289477E+04 d E =-.112227E-03
curvature: -2.09 expect dE=-0.332E-01 dE for cont linesearch -0.638E-04
trial: gam= 1.78422 g(F)= 0.159E-01 g(S)= 0.000E+00 ort =-0.134E-02 (trialstep = 0.781E-01)
search vector abs. value= 0.198E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892912912E+04 -0.78902E-03 -0.10134E-01 1704 0.381E-01 0.138E-01
DAV: 2 -0.242892738038E+04 0.17487E-02 -0.29304E-03 2211 0.917E-02 0.188E-01
DAV: 3 -0.242892924029E+04 -0.18599E-02 -0.84628E-04 2247 0.685E-02 0.131E-01
DAV: 4 -0.242893009746E+04 -0.85717E-03 -0.35012E-03 2544 0.692E-02 0.107E-01
DAV: 5 -0.242893056803E+04 -0.47057E-03 -0.13168E-03 2031 0.584E-02 0.832E-02
DAV: 6 -0.242893086108E+04 -0.29305E-03 -0.43219E-04 2148 0.410E-02 0.781E-02
DAV: 7 -0.242893102519E+04 -0.16411E-03 -0.17054E-04 2022 0.283E-02 0.764E-02
DAV: 8 -0.242893134575E+04 -0.32056E-03 -0.13003E-04 2526 0.607E-02 0.629E-02
DAV: 9 -0.242893206232E+04 -0.71657E-03 -0.88313E-04 2373 0.105E-01 0.782E-02
DAV: 10 -0.242893236404E+04 -0.30172E-03 -0.15066E-03 2004 0.372E-02 0.105E-01
DAV: 11 -0.242893227813E+04 0.85908E-04 -0.63153E-05 2040 0.109E-02 0.109E-01
DAV: 12 -0.242893231879E+04 -0.40661E-04 -0.53209E-06 1095 0.472E-03 0.111E-01
DAV: 13 -0.242893267088E+04 -0.35209E-03 -0.23504E-04 2409 0.345E-02 0.142E-01
DAV: 14 -0.242893168226E+04 0.98862E-03 -0.56316E-04 2463 0.996E-02 0.155E-01
DAV: 15 -0.242893121642E+04 0.46584E-03 -0.12894E-03 2292 0.702E-02 0.147E-01
DAV: 16 -0.242893105903E+04 0.15739E-03 -0.84413E-04 2040 0.416E-02 0.118E-01
DAV: 17 -0.242893103540E+04 0.23625E-04 -0.13142E-04 2022 0.134E-02 0.111E-01
DAV: 18 -0.242893090702E+04 0.12839E-03 -0.18776E-05 1734 0.185E-02 0.113E-01
DAV: 19 -0.242893029859E+04 0.60842E-03 -0.25396E-04 2580 0.672E-02 0.132E-01
DAV: 20 -0.242892918508E+04 0.11135E-02 -0.76878E-04 2346 0.790E-02 0.190E-01
DAV: 21 -0.242892935152E+04 -0.16644E-03 -0.88882E-04 1914 0.275E-02 0.150E-01
DAV: 22 -0.242892917679E+04 0.17473E-03 -0.15796E-05 1644 0.970E-03 0.160E-01
DAV: 23 -0.242892927312E+04 -0.96329E-04 -0.43899E-06 1266 0.612E-03 0.154E-01
DAV: 24 -0.242893024530E+04 -0.97218E-03 -0.22574E-04 2535 0.743E-02 0.940E-02
DAV: 25 -0.242893069520E+04 -0.44990E-03 -0.61348E-04 2202 0.546E-02 0.702E-02
DAV: 26 -0.242893078956E+04 -0.94361E-04 -0.44229E-04 1932 0.204E-02 0.914E-02
DAV: 27 -0.242893079218E+04 -0.26133E-05 -0.63427E-06 1410 0.262E-03
30 F= -.24289308E+04 E0= -.24289442E+04 d E =-.245591E-02
trial-energy change: -0.002456 1 .order -0.000851 -0.001056 -0.000645
step: 0.2004(harm= 0.2004) dis= 0.00232 next Energy= -2428.929692 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893106567E+04 -0.27611E-03 -0.24897E-01 1704 0.597E-01 0.143E-01
DAV: 2 -0.242893125477E+04 -0.18909E-03 -0.60173E-03 2031 0.944E-02 0.856E-02
DAV: 3 -0.242893101999E+04 0.23478E-03 -0.89656E-04 2013 0.435E-02 0.663E-02
DAV: 4 -0.242893072619E+04 0.29381E-03 -0.19104E-04 2256 0.287E-02 0.680E-02
DAV: 5 -0.242893092162E+04 -0.19544E-03 -0.12040E-04 2040 0.180E-02 0.623E-02
DAV: 6 -0.242893123070E+04 -0.30908E-03 -0.54067E-04 2490 0.460E-02 0.502E-02
DAV: 7 -0.242893148412E+04 -0.25342E-03 -0.85305E-04 2229 0.505E-02 0.546E-02
DAV: 8 -0.242893165800E+04 -0.17388E-03 -0.26181E-04 2157 0.381E-02 0.555E-02
DAV: 9 -0.242893180456E+04 -0.14656E-03 -0.18237E-04 2031 0.331E-02 0.611E-02
DAV: 10 -0.242893186916E+04 -0.64606E-04 -0.16688E-04 2040 0.170E-02 0.741E-02
DAV: 11 -0.242893187563E+04 -0.64655E-05 -0.97354E-06 1149 0.323E-03
31 F= -.24289319E+04 E0= -.24289429E+04 d E =-.353937E-02
curvature: -1.47 expect dE=-0.113E-01 dE for cont linesearch -0.478E-04
ZBRENT: extrapolating
opt : 0.2548 next Energy= -2428.931945 (dE=-0.361E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893187668E+04 -0.75143E-05 -0.49120E-02 1716 0.265E-01 0.865E-02
DAV: 2 -0.242893179487E+04 0.81806E-04 -0.14397E-03 2094 0.517E-02 0.528E-02
DAV: 3 -0.242893173105E+04 0.63825E-04 -0.62752E-04 2013 0.295E-02 0.410E-02
DAV: 4 -0.242893167382E+04 0.57225E-04 -0.19741E-04 2112 0.162E-02 0.262E-02
DAV: 5 -0.242893159225E+04 0.81574E-04 -0.51963E-05 1869 0.168E-02 0.234E-02
DAV: 6 -0.242893153487E+04 0.57380E-04 -0.65625E-05 2004 0.152E-02 0.230E-02
DAV: 7 -0.242893157575E+04 -0.40882E-04 -0.28689E-05 1806 0.102E-02 0.242E-02
DAV: 8 -0.242893188124E+04 -0.30549E-03 -0.35406E-04 2742 0.874E-02 0.316E-02
DAV: 9 -0.242893214246E+04 -0.26122E-03 -0.10185E-03 2049 0.500E-02 0.531E-02
DAV: 10 -0.242893162450E+04 0.51796E-03 -0.60675E-04 2283 0.104E-01 0.594E-02
DAV: 11 -0.242893111654E+04 0.50795E-03 -0.15499E-03 2382 0.918E-02 0.662E-02
DAV: 12 -0.242893166724E+04 -0.55069E-03 -0.67550E-04 2301 0.915E-02 0.253E-02
DAV: 13 -0.242893184460E+04 -0.17737E-03 -0.57660E-04 2301 0.406E-02 0.246E-02
DAV: 14 -0.242893233703E+04 -0.49242E-03 -0.49015E-04 2670 0.101E-01 0.443E-02
DAV: 15 -0.242893299894E+04 -0.66192E-03 -0.17301E-03 2067 0.751E-02 0.843E-02
DAV: 16 -0.242893306013E+04 -0.61192E-04 -0.73852E-04 1914 0.263E-02 0.106E-01
DAV: 17 -0.242893305465E+04 0.54799E-05 -0.81224E-06 1437 0.292E-03
32 F= -.24289331E+04 E0= -.24289421E+04 d E =-.471839E-02
curvature: -2.12 expect dE=-0.218E-01 dE for cont linesearch -0.972E-06
trial: gam= 0.55973 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.301E-03 (trialstep = 0.113E+00)
search vector abs. value= 0.721E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893410161E+04 -0.10415E-02 -0.76490E-02 1716 0.333E-01 0.130E-01
DAV: 2 -0.242893354903E+04 0.55258E-03 -0.30885E-03 2346 0.850E-02 0.861E-02
DAV: 3 -0.242893334932E+04 0.19970E-03 -0.22922E-03 2040 0.510E-02 0.656E-02
DAV: 4 -0.242893314339E+04 0.20594E-03 -0.42541E-04 2067 0.326E-02 0.345E-02
DAV: 5 -0.242893291733E+04 0.22606E-03 -0.14463E-04 2121 0.362E-02 0.244E-02
DAV: 6 -0.242893258367E+04 0.33365E-03 -0.23162E-04 2355 0.649E-02 0.272E-02
DAV: 7 -0.242893265972E+04 -0.76050E-04 -0.50726E-04 1923 0.203E-02 0.339E-02
DAV: 8 -0.242893265431E+04 0.54149E-05 -0.90161E-06 1482 0.372E-03
33 F= -.24289327E+04 E0= -.24289447E+04 d E =0.400346E-03
trial-energy change: 0.000400 1 .order -0.000963 -0.001148 -0.000778
step: 0.3514(harm= 0.3514) dis= 0.00228 next Energy= -2428.934834 (dE=-0.178E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893322464E+04 -0.56492E-03 -0.33744E-01 1704 0.699E-01 0.147E-01
DAV: 2 -0.242893378037E+04 -0.55573E-03 -0.83749E-03 2013 0.101E-01 0.830E-02
DAV: 3 -0.242893361555E+04 0.16482E-03 -0.86322E-04 2166 0.340E-02 0.624E-02
DAV: 4 -0.242893346810E+04 0.14745E-03 -0.46500E-04 2157 0.280E-02 0.443E-02
DAV: 5 -0.242893317705E+04 0.29105E-03 -0.12164E-04 2229 0.360E-02 0.450E-02
DAV: 6 -0.242893339871E+04 -0.22166E-03 -0.10608E-04 2112 0.270E-02 0.368E-02
DAV: 7 -0.242893353720E+04 -0.13849E-03 -0.19317E-04 2310 0.273E-02 0.333E-02
DAV: 8 -0.242893392969E+04 -0.39249E-03 -0.37984E-04 2652 0.737E-02 0.394E-02
DAV: 9 -0.242893463962E+04 -0.70993E-03 -0.13851E-03 2418 0.104E-01 0.774E-02
DAV: 10 -0.242893429152E+04 0.34811E-03 -0.12276E-03 2076 0.611E-02 0.100E-01
DAV: 11 -0.242893428799E+04 0.35275E-05 -0.16778E-04 1995 0.106E-02 0.897E-02
DAV: 12 -0.242893430743E+04 -0.19439E-04 -0.33221E-06 1149 0.299E-03 0.899E-02
DAV: 13 -0.242893419856E+04 0.10887E-03 -0.53385E-06 1545 0.174E-02 0.922E-02
DAV: 14 -0.242893378088E+04 0.41768E-03 -0.30496E-04 2760 0.653E-02 0.927E-02
DAV: 15 -0.242893383398E+04 -0.53108E-04 -0.46535E-04 1923 0.179E-02 0.810E-02
DAV: 16 -0.242893380184E+04 0.32148E-04 -0.56339E-06 1482 0.735E-03 0.837E-02
DAV: 17 -0.242893381847E+04 -0.16630E-04 -0.17859E-06 1122 0.446E-03 0.821E-02
DAV: 18 -0.242893410833E+04 -0.28986E-03 -0.19104E-04 2625 0.553E-02 0.850E-02
DAV: 19 -0.242893424756E+04 -0.13923E-03 -0.48216E-04 2040 0.244E-02 0.105E-01
DAV: 20 -0.242893426511E+04 -0.17549E-04 -0.38872E-05 1680 0.693E-03 0.110E-01
DAV: 21 -0.242893422697E+04 0.38147E-04 -0.53869E-07 1086 0.475E-03 0.110E-01
DAV: 22 -0.242893418652E+04 0.40448E-04 -0.47082E-06 1302 0.543E-03 0.107E-01
DAV: 23 -0.242893397153E+04 0.21499E-03 -0.63129E-05 2157 0.292E-02 0.984E-02
DAV: 24 -0.242893353112E+04 0.44041E-03 -0.38113E-04 2535 0.630E-02 0.897E-02
DAV: 25 -0.242893337816E+04 0.15296E-03 -0.71002E-04 2040 0.370E-02 0.724E-02
DAV: 26 -0.242893338580E+04 -0.76463E-05 -0.12191E-04 1887 0.110E-02 0.648E-02
DAV: 27 -0.242893338209E+04 0.37103E-05 -0.19846E-06 1023 0.155E-03
34 F= -.24289334E+04 E0= -.24289473E+04 d E =-.327438E-03
curvature: -1.25 expect dE=-0.609E-02 dE for cont linesearch -0.789E-04
ZBRENT: extrapolating
opt : 0.4589 next Energy= -2428.933497 (dE=-0.442E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893343235E+04 -0.46549E-04 -0.68661E-02 1704 0.315E-01 0.876E-02
DAV: 2 -0.242893322991E+04 0.20244E-03 -0.21390E-03 2157 0.612E-02 0.759E-02
DAV: 3 -0.242893300921E+04 0.22070E-03 -0.63982E-04 2040 0.307E-02 0.686E-02
DAV: 4 -0.242893293619E+04 0.73022E-04 -0.82195E-05 1986 0.115E-02 0.688E-02
DAV: 5 -0.242893307997E+04 -0.14378E-03 -0.11571E-05 1563 0.106E-02 0.629E-02
DAV: 6 -0.242893370269E+04 -0.62272E-03 -0.70817E-04 2688 0.785E-02 0.604E-02
DAV: 7 -0.242893398639E+04 -0.28371E-03 -0.10039E-03 2031 0.462E-02 0.659E-02
DAV: 8 -0.242893424715E+04 -0.26076E-03 -0.12660E-04 2292 0.426E-02 0.723E-02
DAV: 9 -0.242893501829E+04 -0.77114E-03 -0.48823E-04 2742 0.987E-02 0.960E-02
DAV: 10 -0.242893381751E+04 0.12008E-02 -0.97322E-04 2571 0.150E-01 0.680E-02
DAV: 11 -0.242893260107E+04 0.12164E-02 -0.25567E-03 2463 0.128E-01 0.108E-01
DAV: 12 -0.242893088558E+04 0.17155E-02 -0.24870E-03 2292 0.101E-01 0.198E-01
DAV: 13 -0.242893262371E+04 -0.17381E-02 -0.14015E-03 2085 0.853E-02 0.998E-02
DAV: 14 -0.242893279236E+04 -0.16865E-03 -0.58122E-04 1977 0.257E-02 0.851E-02
DAV: 15 -0.242893242950E+04 0.36286E-03 -0.94570E-05 2121 0.257E-02 0.112E-01
DAV: 16 -0.242893207423E+04 0.35527E-03 -0.73496E-05 2013 0.206E-02 0.135E-01
DAV: 17 -0.242893236724E+04 -0.29301E-03 -0.29698E-05 1851 0.174E-02 0.114E-01
DAV: 18 -0.242893298729E+04 -0.62005E-03 -0.14689E-04 2328 0.473E-02 0.751E-02
DAV: 19 -0.242893340394E+04 -0.41665E-03 -0.36582E-04 2265 0.457E-02 0.553E-02
DAV: 20 -0.242893357460E+04 -0.17066E-03 -0.30517E-04 2040 0.238E-02 0.579E-02
DAV: 21 -0.242893365620E+04 -0.81604E-04 -0.26372E-05 1662 0.122E-02 0.551E-02
DAV: 22 -0.242893366123E+04 -0.50260E-05 -0.21475E-05 1482 0.478E-03
35 F= -.24289337E+04 E0= -.24289469E+04 d E =-.606578E-03
curvature: -1.82 expect dE=-0.117E-01 dE for cont linesearch -0.556E-06
trial: gam= 0.59238 g(F)= 0.645E-02 g(S)= 0.000E+00 ort = 0.149E-03 (trialstep = 0.183E+00)
search vector abs. value= 0.319E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893458047E+04 -0.92426E-03 -0.85139E-02 1704 0.353E-01 0.104E-01
DAV: 2 -0.242893445442E+04 0.12605E-03 -0.29732E-03 2148 0.664E-02 0.781E-02
DAV: 3 -0.242893422029E+04 0.23413E-03 -0.97306E-04 2040 0.345E-02 0.684E-02
DAV: 4 -0.242893401902E+04 0.20127E-03 -0.16229E-04 2094 0.216E-02 0.688E-02
DAV: 5 -0.242893434066E+04 -0.32165E-03 -0.77976E-05 2193 0.278E-02 0.567E-02
DAV: 6 -0.242893482050E+04 -0.47984E-03 -0.67742E-04 2616 0.738E-02 0.479E-02
DAV: 7 -0.242893521168E+04 -0.39118E-03 -0.11977E-03 2274 0.665E-02 0.558E-02
DAV: 8 -0.242893548704E+04 -0.27536E-03 -0.58244E-04 2094 0.413E-02 0.675E-02
DAV: 9 -0.242893562529E+04 -0.13825E-03 -0.10750E-04 1941 0.203E-02 0.727E-02
DAV: 10 -0.242893547014E+04 0.15515E-03 -0.65213E-05 2049 0.210E-02 0.781E-02
DAV: 11 -0.242893391506E+04 0.15551E-02 -0.14122E-03 2715 0.172E-01 0.118E-01
DAV: 12 -0.242893515185E+04 -0.12368E-02 -0.56998E-04 2472 0.133E-01 0.566E-02
DAV: 13 -0.242893589223E+04 -0.74038E-03 -0.12361E-03 2886 0.977E-02 0.856E-02
DAV: 14 -0.242893644052E+04 -0.54829E-03 -0.10480E-03 2031 0.553E-02 0.114E-01
DAV: 15 -0.242893730995E+04 -0.86943E-03 -0.28855E-04 2499 0.708E-02 0.134E-01
DAV: 16 -0.242893720229E+04 0.10766E-03 -0.62756E-04 1914 0.250E-02 0.155E-01
DAV: 17 -0.242893704547E+04 0.15682E-03 -0.92754E-06 1464 0.113E-02 0.155E-01
DAV: 18 -0.242893704748E+04 -0.20117E-05 -0.18012E-05 1338 0.410E-03
36 F= -.24289370E+04 E0= -.24289461E+04 d E =-.338625E-02
trial-energy change: -0.003386 1 .order -0.001007 -0.001194 -0.000819
step: 0.5819(harm= 0.5819) dis= 0.00251 next Energy= -2428.935564 (dE=-0.190E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893730601E+04 -0.26054E-03 -0.40786E-01 1704 0.772E-01 0.242E-01
DAV: 2 -0.242893716145E+04 0.14456E-03 -0.14958E-02 2121 0.149E-01 0.138E-01
DAV: 3 -0.242893692190E+04 0.23955E-03 -0.56033E-03 2049 0.671E-02 0.986E-02
DAV: 4 -0.242893666600E+04 0.25589E-03 -0.10468E-03 2076 0.345E-02 0.493E-02
DAV: 5 -0.242893639626E+04 0.26975E-03 -0.22992E-04 2004 0.363E-02 0.320E-02
DAV: 6 -0.242893613594E+04 0.26032E-03 -0.25296E-04 2256 0.460E-02 0.318E-02
DAV: 7 -0.242893631194E+04 -0.17600E-03 -0.23524E-04 2067 0.286E-02 0.334E-02
DAV: 8 -0.242893635916E+04 -0.47218E-04 -0.50811E-05 1923 0.106E-02 0.346E-02
DAV: 9 -0.242893632324E+04 0.35920E-04 -0.13275E-05 1545 0.727E-03 0.358E-02
DAV: 10 -0.242893613767E+04 0.18557E-03 -0.52350E-05 2148 0.333E-02 0.486E-02
DAV: 11 -0.242893977549E+04 -0.36378E-02 -0.33361E-03 2976 0.366E-01 0.189E-01
DAV: 12 -0.242893557325E+04 0.42022E-02 -0.52123E-03 3030 0.396E-01 0.603E-02
DAV: 13 -0.242893600011E+04 -0.42686E-03 -0.25211E-03 1977 0.359E-02 0.443E-02
DAV: 14 -0.242893592796E+04 0.72145E-04 -0.26338E-04 2058 0.171E-02 0.586E-02
DAV: 15 -0.242893461415E+04 0.13138E-02 -0.49947E-04 2697 0.115E-01 0.120E-01
DAV: 16 -0.242893484680E+04 -0.23265E-03 -0.79670E-04 1914 0.226E-02 0.948E-02
DAV: 17 -0.242893466222E+04 0.18458E-03 -0.27329E-05 1905 0.123E-02 0.106E-01
DAV: 18 -0.242893460032E+04 0.61897E-04 -0.24185E-05 1581 0.529E-03 0.109E-01
DAV: 19 -0.242893330350E+04 0.12968E-02 -0.21240E-04 2598 0.599E-02 0.190E-01
DAV: 20 -0.242893411660E+04 -0.81310E-03 -0.10769E-04 2301 0.372E-02 0.138E-01
DAV: 21 -0.242893394632E+04 0.17028E-03 -0.43384E-05 1824 0.103E-02 0.149E-01
DAV: 22 -0.242893424848E+04 -0.30217E-03 -0.64274E-05 2184 0.191E-02 0.130E-01
DAV: 23 -0.242893538815E+04 -0.11397E-02 -0.54087E-04 2877 0.866E-02 0.768E-02
DAV: 24 -0.242893578564E+04 -0.39749E-03 -0.12033E-03 2040 0.420E-02 0.892E-02
DAV: 25 -0.242893591203E+04 -0.12639E-03 -0.13158E-04 2049 0.189E-02 0.883E-02
DAV: 26 -0.242893588979E+04 0.22238E-04 -0.20577E-05 1473 0.549E-03 0.912E-02
DAV: 27 -0.242893589362E+04 -0.38292E-05 -0.56427E-06 1194 0.363E-03
37 F= -.24289359E+04 E0= -.24289496E+04 d E =-.223239E-02
curvature: -1.42 expect dE=-0.595E-02 dE for cont linesearch -0.538E-04
ZBRENT: extrapolating
opt : 0.7116 next Energy= -2428.935965 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893593225E+04 -0.42463E-04 -0.42907E-02 1704 0.250E-01 0.807E-02
DAV: 2 -0.242893575369E+04 0.17857E-03 -0.16407E-03 2211 0.525E-02 0.657E-02
DAV: 3 -0.242893557056E+04 0.18312E-03 -0.58397E-04 2022 0.285E-02 0.591E-02
DAV: 4 -0.242893547639E+04 0.94178E-04 -0.87232E-05 2022 0.135E-02 0.594E-02
DAV: 5 -0.242893562647E+04 -0.15009E-03 -0.19663E-05 1734 0.133E-02 0.536E-02
DAV: 6 -0.242893615583E+04 -0.52936E-03 -0.62309E-04 2670 0.803E-02 0.497E-02
DAV: 7 -0.242893644088E+04 -0.28505E-03 -0.10875E-03 2040 0.493E-02 0.576E-02
DAV: 8 -0.242893656521E+04 -0.12433E-03 -0.31734E-04 2031 0.237E-02 0.598E-02
DAV: 9 -0.242893665151E+04 -0.86299E-04 -0.17772E-05 1671 0.132E-02 0.611E-02
DAV: 10 -0.242893636318E+04 0.28833E-03 -0.84313E-05 2220 0.432E-02 0.660E-02
DAV: 11 -0.242893564327E+04 0.71991E-03 -0.61138E-04 2427 0.924E-02 0.919E-02
DAV: 12 -0.242893721977E+04 -0.15765E-02 -0.77101E-04 2697 0.234E-01 0.617E-02
DAV: 13 -0.242893903741E+04 -0.18176E-02 -0.49236E-03 2319 0.134E-01 0.129E-01
DAV: 14 -0.242893866520E+04 0.37222E-03 -0.16786E-03 1941 0.470E-02 0.147E-01
DAV: 15 -0.242893942547E+04 -0.76028E-03 -0.16732E-04 2562 0.436E-02 0.175E-01
DAV: 16 -0.242893944849E+04 -0.23011E-04 -0.21236E-04 2004 0.128E-02 0.187E-01
DAV: 17 -0.242893924989E+04 0.19860E-03 -0.61666E-06 1473 0.997E-03 0.180E-01
DAV: 18 -0.242893650713E+04 0.27428E-02 -0.61411E-03 2994 0.235E-01 0.763E-02
DAV: 19 -0.242893683984E+04 -0.33271E-03 -0.93137E-03 2031 0.129E-01 0.170E-01
DAV: 20 -0.242893678824E+04 0.51600E-04 -0.13687E-03 2040 0.428E-02 0.191E-01
DAV: 21 -0.242893627606E+04 0.51218E-03 -0.44824E-04 2778 0.875E-02 0.205E-01
DAV: 22 -0.242893665808E+04 -0.38203E-03 -0.31149E-04 2715 0.941E-02 0.184E-01
DAV: 23 -0.242893728586E+04 -0.62778E-03 -0.42624E-03 3030 0.222E-01 0.105E-01
DAV: 24 -0.242893770390E+04 -0.41804E-03 -0.42828E-03 1914 0.536E-02 0.762E-02
DAV: 25 -0.242894135166E+04 -0.36478E-02 -0.19092E-03 2841 0.215E-01 0.157E-01
DAV: 26 -0.242893751626E+04 0.38354E-02 -0.18241E-03 2832 0.219E-01 0.828E-02
DAV: 27 -0.242893695711E+04 0.55915E-03 -0.18181E-03 2382 0.711E-02 0.574E-02
DAV: 28 -0.242893645539E+04 0.50172E-03 -0.48697E-04 2094 0.677E-02 0.477E-02
DAV: 29 -0.242893617735E+04 0.27804E-03 -0.75098E-04 2085 0.569E-02 0.451E-02
DAV: 30 -0.242893627128E+04 -0.93930E-04 -0.42274E-04 1950 0.212E-02 0.409E-02
DAV: 31 -0.242893654749E+04 -0.27621E-03 -0.19579E-04 2598 0.559E-02 0.389E-02
DAV: 32 -0.242893662939E+04 -0.81900E-04 -0.40764E-04 1950 0.186E-02 0.567E-02
DAV: 33 -0.242893680919E+04 -0.17979E-03 -0.47899E-05 2139 0.266E-02 0.669E-02
DAV: 34 -0.242893681082E+04 -0.16346E-05 -0.78671E-05 1941 0.739E-03
38 F= -.24289368E+04 E0= -.24289473E+04 d E =-.314959E-02
curvature: -1.88 expect dE=-0.135E-01 dE for cont linesearch -0.233E-05
trial: gam= 1.19353 g(F)= 0.716E-02 g(S)= 0.000E+00 ort =-0.199E-03 (trialstep = 0.176E+00)
search vector abs. value= 0.522E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893751361E+04 -0.70443E-03 -0.13371E-01 1704 0.445E-01 0.134E-01
DAV: 2 -0.242893741934E+04 0.94274E-04 -0.48440E-03 2085 0.886E-02 0.788E-02
DAV: 3 -0.242893726859E+04 0.15075E-03 -0.17276E-03 2031 0.428E-02 0.630E-02
DAV: 4 -0.242893708388E+04 0.18471E-03 -0.34755E-04 2103 0.261E-02 0.424E-02
DAV: 5 -0.242893680081E+04 0.28307E-03 -0.13779E-04 2256 0.334E-02 0.454E-02
DAV: 6 -0.242893723474E+04 -0.43393E-03 -0.12825E-04 2436 0.548E-02 0.389E-02
DAV: 7 -0.242893766018E+04 -0.42544E-03 -0.88880E-04 2454 0.681E-02 0.462E-02
DAV: 8 -0.242893851447E+04 -0.85430E-03 -0.11351E-03 2418 0.103E-01 0.803E-02
DAV: 9 -0.242893676837E+04 0.17461E-02 -0.21604E-03 2553 0.193E-01 0.874E-02
DAV: 10 -0.242893553399E+04 0.12344E-02 -0.42314E-03 2400 0.117E-01 0.118E-01
DAV: 11 -0.242893784426E+04 -0.23103E-02 -0.28627E-03 2724 0.263E-01 0.534E-02
DAV: 12 -0.242894003514E+04 -0.21909E-02 -0.70601E-03 2328 0.161E-01 0.125E-01
DAV: 13 -0.242894049856E+04 -0.46341E-03 -0.31842E-03 1914 0.517E-02 0.172E-01
DAV: 14 -0.242894037472E+04 0.12384E-03 -0.46859E-05 2004 0.953E-03 0.176E-01
DAV: 15 -0.242894029949E+04 0.75228E-04 -0.82490E-06 1320 0.534E-03 0.174E-01
DAV: 16 -0.242894101779E+04 -0.71830E-03 -0.55059E-05 2085 0.355E-02 0.186E-01
DAV: 17 -0.242894129390E+04 -0.27611E-03 -0.17448E-04 1950 0.154E-02 0.203E-01
DAV: 18 -0.242894165977E+04 -0.36588E-03 -0.22759E-04 2013 0.189E-02 0.247E-01
DAV: 19 -0.242894123901E+04 0.42076E-03 -0.62825E-05 2103 0.249E-02 0.265E-01
DAV: 20 -0.242894035299E+04 0.88602E-03 -0.19474E-04 2265 0.494E-02 0.266E-01
DAV: 21 -0.242893933328E+04 0.10197E-02 -0.51188E-04 2301 0.655E-02 0.250E-01
DAV: 22 -0.242893884559E+04 0.48769E-03 -0.79576E-04 2022 0.487E-02 0.223E-01
DAV: 23 -0.242893877426E+04 0.71323E-04 -0.29063E-04 2040 0.197E-02 0.203E-01
DAV: 24 -0.242893888595E+04 -0.11168E-03 -0.50726E-06 1500 0.105E-02 0.201E-01
DAV: 25 -0.242893938361E+04 -0.49766E-03 -0.80086E-05 2229 0.375E-02 0.213E-01
DAV: 26 -0.242893942525E+04 -0.41642E-04 -0.14917E-04 1887 0.966E-03 0.227E-01
DAV: 27 -0.242893943148E+04 -0.62328E-05 -0.19178E-06 1086 0.152E-03
39 F= -.24289394E+04 E0= -.24289487E+04 d E =-.262066E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002621 1 .order -0.001083 -0.001222 -0.000944
step: 0.7058(harm= 0.7765) dis= 0.00427 next Energy= -2428.939500 (dE=-0.269E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893861522E+04 0.81003E-03 -0.12042E+00 1704 0.133E+00 0.379E-01
DAV: 2 -0.242893926465E+04 -0.64943E-03 -0.36960E-02 2067 0.234E-01 0.208E-01
DAV: 3 -0.242893878214E+04 0.48252E-03 -0.10453E-02 2049 0.100E-01 0.155E-01
DAV: 4 -0.242893821920E+04 0.56294E-03 -0.26628E-03 2130 0.539E-02 0.822E-02
DAV: 5 -0.242893739602E+04 0.82318E-03 -0.63801E-04 2085 0.606E-02 0.750E-02
DAV: 6 -0.242893723905E+04 0.15697E-03 -0.68828E-04 2040 0.291E-02 0.756E-02
DAV: 7 -0.242893731628E+04 -0.77235E-04 -0.48610E-05 1851 0.911E-03 0.815E-02
DAV: 8 -0.242893890046E+04 -0.15842E-02 -0.63420E-04 2652 0.130E-01 0.151E-01
DAV: 9 -0.242894115475E+04 -0.22543E-02 -0.32979E-03 2409 0.170E-01 0.240E-01
DAV: 10 -0.242894038284E+04 0.77191E-03 -0.25361E-03 2013 0.740E-02 0.186E-01
DAV: 11 -0.242894004579E+04 0.33705E-03 -0.22483E-04 2184 0.279E-02 0.175E-01
DAV: 12 -0.242893973347E+04 0.31232E-03 -0.24607E-04 2220 0.322E-02 0.156E-01
DAV: 13 -0.242893817997E+04 0.15535E-02 -0.80524E-04 3102 0.141E-01 0.134E-01
DAV: 14 -0.242893547715E+04 0.27028E-02 -0.38625E-03 2409 0.173E-01 0.175E-01
DAV: 15 -0.242893549369E+04 -0.16546E-04 -0.42767E-03 1941 0.639E-02 0.210E-01
DAV: 16 -0.242893555432E+04 -0.60630E-04 -0.73330E-05 2058 0.885E-03 0.211E-01
DAV: 17 -0.242893562627E+04 -0.71952E-04 -0.24709E-06 1167 0.296E-03 0.210E-01
DAV: 18 -0.242893614702E+04 -0.52074E-03 -0.55788E-05 2031 0.280E-02 0.192E-01
DAV: 19 -0.242893663048E+04 -0.48346E-03 -0.30646E-04 2400 0.356E-02 0.177E-01
DAV: 20 -0.242893661190E+04 0.18573E-04 -0.15495E-04 1896 0.120E-02 0.169E-01
DAV: 21 -0.242893662852E+04 -0.16620E-04 -0.25637E-06 1050 0.179E-03 0.170E-01
DAV: 22 -0.242893665058E+04 -0.22061E-04 -0.24344E-07 978 0.155E-03 0.170E-01
DAV: 23 -0.242893729612E+04 -0.64554E-03 -0.95794E-05 2409 0.433E-02 0.162E-01
DAV: 24 -0.242893789819E+04 -0.60207E-03 -0.29794E-04 2337 0.431E-02 0.173E-01
DAV: 25 -0.242893825784E+04 -0.35965E-03 -0.28856E-04 2094 0.319E-02 0.172E-01
DAV: 26 -0.242893844740E+04 -0.18956E-03 -0.14591E-04 2220 0.205E-02 0.164E-01
DAV: 27 -0.242893852007E+04 -0.72676E-04 -0.21148E-05 1581 0.781E-03 0.163E-01
DAV: 28 -0.242893866706E+04 -0.14699E-03 -0.36426E-06 1500 0.140E-02 0.163E-01
DAV: 29 -0.242893895068E+04 -0.28362E-03 -0.63778E-05 2076 0.270E-02 0.164E-01
DAV: 30 -0.242893922108E+04 -0.27039E-03 -0.13151E-04 2229 0.279E-02 0.164E-01
DAV: 31 -0.242893929583E+04 -0.74756E-04 -0.12432E-04 1977 0.124E-02 0.155E-01
DAV: 32 -0.242893929265E+04 0.31785E-05 -0.37729E-06 1050 0.200E-03
40 F= -.24289393E+04 E0= -.24289502E+04 d E =-.248183E-02
curvature: -2.88 expect dE=-0.254E-01 dE for cont linesearch -0.428E-04
trial: gam= 1.08818 g(F)= 0.879E-02 g(S)= 0.000E+00 ort =-0.879E-03 (trialstep = 0.215E+00)
search vector abs. value= 0.687E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894030787E+04 -0.10120E-02 -0.25859E-01 1704 0.617E-01 0.198E-01
DAV: 2 -0.242894000807E+04 0.29981E-03 -0.74845E-03 2067 0.102E-01 0.111E-01
DAV: 3 -0.242893947880E+04 0.52927E-03 -0.19401E-03 2139 0.511E-02 0.944E-02
DAV: 4 -0.242893891627E+04 0.56252E-03 -0.10361E-03 2256 0.499E-02 0.709E-02
DAV: 5 -0.242893829415E+04 0.62212E-03 -0.33077E-04 2256 0.499E-02 0.794E-02
DAV: 6 -0.242893952130E+04 -0.12271E-02 -0.63315E-04 2490 0.909E-02 0.672E-02
DAV: 7 -0.242894033516E+04 -0.81387E-03 -0.18780E-03 2364 0.798E-02 0.728E-02
DAV: 8 -0.242894201870E+04 -0.16835E-02 -0.98856E-04 2391 0.126E-01 0.109E-01
DAV: 9 -0.242893940392E+04 0.26148E-02 -0.22068E-03 2436 0.184E-01 0.953E-02
DAV: 10 -0.242893839100E+04 0.10129E-02 -0.34632E-03 2445 0.989E-02 0.923E-02
DAV: 11 -0.242893030256E+04 0.80884E-02 -0.34603E-03 2823 0.261E-01 0.339E-01
DAV: 12 -0.242893420249E+04 -0.38999E-02 -0.58646E-03 1986 0.934E-02 0.241E-01
DAV: 13 -0.242893670669E+04 -0.25042E-02 -0.12753E-03 2877 0.850E-02 0.160E-01
DAV: 14 -0.242893684915E+04 -0.14245E-03 -0.52042E-04 1941 0.206E-02 0.157E-01
DAV: 15 -0.242893649044E+04 0.35871E-03 -0.17826E-05 1617 0.185E-02 0.176E-01
DAV: 16 -0.242893302075E+04 0.34697E-02 -0.10981E-03 2904 0.111E-01 0.309E-01
DAV: 17 -0.242893368724E+04 -0.66648E-03 -0.96610E-04 1941 0.291E-02 0.289E-01
DAV: 18 -0.242893326216E+04 0.42508E-03 -0.52233E-05 1896 0.129E-02 0.300E-01
DAV: 19 -0.242893321371E+04 0.48448E-04 -0.10815E-05 1302 0.391E-03 0.296E-01
DAV: 20 -0.242893519762E+04 -0.19839E-02 -0.25977E-04 2283 0.453E-02 0.261E-01
DAV: 21 -0.242893792026E+04 -0.27226E-02 -0.11927E-03 2418 0.105E-01 0.225E-01
DAV: 22 -0.242893812472E+04 -0.20446E-03 -0.12640E-03 1914 0.314E-02 0.184E-01
DAV: 23 -0.242893824113E+04 -0.11641E-03 -0.38735E-05 2031 0.104E-02 0.178E-01
DAV: 24 -0.242893861391E+04 -0.37278E-03 -0.53773E-05 2175 0.311E-02 0.160E-01
DAV: 25 -0.242893910010E+04 -0.48618E-03 -0.14779E-04 2274 0.453E-02 0.151E-01
DAV: 26 -0.242893929315E+04 -0.19305E-03 -0.35127E-04 2013 0.230E-02 0.136E-01
DAV: 27 -0.242893959423E+04 -0.30109E-03 -0.37388E-05 2148 0.282E-02 0.129E-01
DAV: 28 -0.242893962073E+04 -0.26499E-04 -0.11121E-04 1923 0.947E-03 0.121E-01
DAV: 29 -0.242893968691E+04 -0.66178E-04 -0.21196E-06 1401 0.787E-03 0.117E-01
DAV: 30 -0.242893976300E+04 -0.76087E-04 -0.62594E-05 1851 0.183E-02 0.105E-01
DAV: 31 -0.242893988791E+04 -0.12492E-03 -0.12440E-04 2031 0.198E-02 0.936E-02
DAV: 32 -0.242894009403E+04 -0.20612E-03 -0.35651E-05 1869 0.221E-02 0.899E-02
DAV: 33 -0.242894077597E+04 -0.68193E-03 -0.27986E-04 2688 0.656E-02 0.862E-02
DAV: 34 -0.242894143426E+04 -0.65829E-03 -0.92773E-04 2103 0.554E-02 0.105E-01
DAV: 35 -0.242894202609E+04 -0.59183E-03 -0.50853E-04 2391 0.436E-02 0.126E-01
DAV: 36 -0.242894199111E+04 0.34979E-04 -0.16094E-04 1923 0.125E-02 0.130E-01
DAV: 37 -0.242894187108E+04 0.12003E-03 -0.31804E-06 1392 0.768E-03 0.128E-01
DAV: 38 -0.242894157251E+04 0.29857E-03 -0.35385E-05 1914 0.207E-02 0.124E-01
DAV: 39 -0.242894092370E+04 0.64881E-03 -0.17880E-04 2436 0.462E-02 0.110E-01
DAV: 40 -0.242894060640E+04 0.31730E-03 -0.41090E-04 2031 0.322E-02 0.951E-02
DAV: 41 -0.242894058835E+04 0.18046E-04 -0.11693E-04 1932 0.112E-02 0.923E-02
DAV: 42 -0.242894068383E+04 -0.95477E-04 -0.77429E-08 1302 0.773E-03 0.931E-02
DAV: 43 -0.242894076110E+04 -0.77270E-04 -0.12885E-05 1545 0.786E-03 0.958E-02
DAV: 44 -0.242894063541E+04 0.12569E-03 -0.42781E-06 1437 0.101E-02 0.956E-02
DAV: 45 -0.242894053395E+04 0.10146E-03 -0.21303E-05 1644 0.978E-03 0.937E-02
DAV: 46 -0.242894053542E+04 -0.14727E-05 -0.11622E-05 1077 0.332E-03
41 F= -.24289405E+04 E0= -.24289513E+04 d E =-.124277E-02
trial-energy change: -0.001243 1 .order -0.001323 -0.001680 -0.000965
step: 0.5041(harm= 0.5041) dis= 0.00334 next Energy= -2428.941266 (dE=-0.197E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894046451E+04 0.69442E-04 -0.47062E-01 1704 0.833E-01 0.195E-01
DAV: 2 -0.242894046867E+04 -0.41621E-05 -0.12950E-02 2094 0.141E-01 0.127E-01
DAV: 3 -0.242893988830E+04 0.58037E-03 -0.31156E-03 2040 0.625E-02 0.102E-01
DAV: 4 -0.242893918837E+04 0.69993E-03 -0.78187E-04 2265 0.513E-02 0.848E-02
DAV: 5 -0.242893872312E+04 0.46524E-03 -0.44521E-04 2031 0.360E-02 0.904E-02
DAV: 6 -0.242893955256E+04 -0.82943E-03 -0.34535E-04 2283 0.493E-02 0.944E-02
DAV: 7 -0.242894082027E+04 -0.12677E-02 -0.14170E-03 2490 0.110E-01 0.104E-01
DAV: 8 -0.242894297432E+04 -0.21541E-02 -0.26881E-03 2400 0.153E-01 0.146E-01
DAV: 9 -0.242894093525E+04 0.20391E-02 -0.26320E-03 2130 0.136E-01 0.112E-01
DAV: 10 -0.242893969095E+04 0.12443E-02 -0.24199E-03 2544 0.105E-01 0.103E-01
DAV: 11 -0.242893747343E+04 0.22175E-02 -0.25028E-03 2562 0.144E-01 0.165E-01
DAV: 12 -0.242893888053E+04 -0.14071E-02 -0.17407E-03 2058 0.730E-02 0.135E-01
DAV: 13 -0.242893773619E+04 0.11443E-02 -0.23713E-04 2085 0.509E-02 0.142E-01
DAV: 14 -0.242893820139E+04 -0.46520E-03 -0.41377E-04 2481 0.396E-02 0.119E-01
DAV: 15 -0.242893818607E+04 0.15312E-04 -0.21538E-04 1878 0.163E-02 0.129E-01
DAV: 16 -0.242893837856E+04 -0.19249E-03 -0.83189E-05 1995 0.130E-02 0.135E-01
DAV: 17 -0.242894003435E+04 -0.16558E-02 -0.10620E-03 2895 0.107E-01 0.160E-01
DAV: 18 -0.242894294311E+04 -0.29088E-02 -0.25126E-03 2481 0.209E-01 0.205E-01
DAV: 19 -0.242894413352E+04 -0.11904E-02 -0.65786E-03 1995 0.779E-02 0.298E-01
DAV: 20 -0.242894458561E+04 -0.45209E-03 -0.15900E-04 2274 0.240E-02 0.309E-01
DAV: 21 -0.242894455667E+04 0.28932E-04 -0.94773E-05 1896 0.987E-03 0.323E-01
DAV: 22 -0.242894504335E+04 -0.48667E-03 -0.14883E-05 1716 0.191E-02 0.333E-01
DAV: 23 -0.242894548824E+04 -0.44489E-03 -0.10607E-04 2040 0.186E-02 0.347E-01
DAV: 24 -0.242894651799E+04 -0.10298E-02 -0.93796E-05 2238 0.382E-02 0.371E-01
DAV: 25 -0.242894677514E+04 -0.25715E-03 -0.26559E-04 2004 0.172E-02 0.393E-01
DAV: 26 -0.242894652485E+04 0.25029E-03 -0.10017E-05 1491 0.842E-03 0.390E-01
DAV: 27 -0.242894541478E+04 0.11101E-02 -0.12683E-04 2301 0.383E-02 0.362E-01
DAV: 28 -0.242894311379E+04 0.23010E-02 -0.81681E-04 2715 0.960E-02 0.304E-01
DAV: 29 -0.242894208026E+04 0.10335E-02 -0.18333E-03 2067 0.725E-02 0.247E-01
DAV: 30 -0.242894203063E+04 0.49630E-04 -0.61197E-04 1950 0.260E-02 0.220E-01
DAV: 31 -0.242894142399E+04 0.60664E-03 -0.80417E-05 2346 0.377E-02 0.210E-01
DAV: 32 -0.242894085082E+04 0.57317E-03 -0.25114E-04 2256 0.425E-02 0.204E-01
DAV: 33 -0.242894078404E+04 0.66779E-04 -0.27021E-04 1968 0.166E-02 0.187E-01
DAV: 34 -0.242894082491E+04 -0.40866E-04 -0.61581E-06 1176 0.331E-03 0.188E-01
DAV: 35 -0.242894048182E+04 0.34309E-03 -0.15134E-05 1797 0.252E-02 0.194E-01
DAV: 36 -0.242894024080E+04 0.24102E-03 -0.84545E-05 2058 0.204E-02 0.203E-01
DAV: 37 -0.242893981025E+04 0.43055E-03 -0.58722E-05 2085 0.332E-02 0.218E-01
DAV: 38 -0.242893990630E+04 -0.96046E-04 -0.13025E-04 1896 0.123E-02 0.199E-01
DAV: 39 -0.242893991157E+04 -0.52724E-05 -0.44578E-06 1167 0.203E-03
42 F= -.24289399E+04 E0= -.24289533E+04 d E =-.618913E-03
curvature: -2.21 expect dE=-0.219E-01 dE for cont linesearch -0.163E-04
trial: gam= 0.87344 g(F)= 0.992E-02 g(S)= 0.000E+00 ort =-0.711E-03 (trialstep = 0.272E+00)
search vector abs. value= 0.611E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894106141E+04 -0.11551E-02 -0.38093E-01 1704 0.746E-01 0.247E-01
DAV: 2 -0.242894046388E+04 0.59753E-03 -0.11992E-02 2076 0.145E-01 0.154E-01
DAV: 3 -0.242893942464E+04 0.10392E-02 -0.46263E-03 2013 0.862E-02 0.159E-01
DAV: 4 -0.242893862704E+04 0.79760E-03 -0.11049E-03 2130 0.420E-02 0.157E-01
DAV: 5 -0.242893981358E+04 -0.11865E-02 -0.32755E-04 2274 0.472E-02 0.115E-01
DAV: 6 -0.242894110329E+04 -0.12897E-02 -0.24553E-03 2616 0.111E-01 0.860E-02
DAV: 7 -0.242894195012E+04 -0.84683E-03 -0.26026E-03 2049 0.847E-02 0.100E-01
DAV: 8 -0.242894259908E+04 -0.64896E-03 -0.37633E-04 2202 0.632E-02 0.994E-02
DAV: 9 -0.242894407539E+04 -0.14763E-02 -0.79926E-04 2670 0.108E-01 0.127E-01
DAV: 10 -0.242894309914E+04 0.97625E-03 -0.68344E-04 2085 0.697E-02 0.123E-01
DAV: 11 -0.242894127547E+04 0.18237E-02 -0.16271E-03 2850 0.144E-01 0.104E-01
DAV: 12 -0.242893842965E+04 0.28458E-02 -0.46470E-03 2436 0.178E-01 0.190E-01
DAV: 13 -0.242893561044E+04 0.28192E-02 -0.56376E-03 2058 0.118E-01 0.287E-01
DAV: 14 -0.242893360918E+04 0.20013E-02 -0.14882E-03 2049 0.586E-02 0.341E-01
DAV: 15 -0.242893353333E+04 0.75853E-04 -0.24359E-04 1878 0.156E-02 0.337E-01
DAV: 16 -0.242893339722E+04 0.13611E-03 -0.55469E-06 1338 0.462E-03 0.341E-01
DAV: 17 -0.242893314193E+04 0.25530E-03 -0.15386E-04 1959 0.162E-02 0.343E-01
DAV: 18 -0.242893308198E+04 0.59950E-04 -0.60182E-05 2022 0.909E-03 0.347E-01
DAV: 19 -0.242893313533E+04 -0.53358E-04 -0.37684E-06 1032 0.222E-03 0.346E-01
DAV: 20 -0.242893325340E+04 -0.11806E-03 -0.16105E-06 1104 0.289E-03 0.343E-01
DAV: 21 -0.242893203729E+04 0.12161E-02 -0.61528E-05 2184 0.273E-02 0.384E-01
DAV: 22 -0.242893242024E+04 -0.38296E-03 -0.84452E-05 1968 0.131E-02 0.374E-01
DAV: 23 -0.242893228701E+04 0.13323E-03 -0.19970E-05 1473 0.507E-03 0.377E-01
DAV: 24 -0.242893238248E+04 -0.95473E-04 -0.15617E-06 996 0.223E-03 0.374E-01
DAV: 25 -0.242893312139E+04 -0.73891E-03 -0.35644E-05 1473 0.129E-02 0.354E-01
DAV: 26 -0.242893362516E+04 -0.50377E-03 -0.51044E-05 1887 0.102E-02 0.342E-01
DAV: 27 -0.242893371044E+04 -0.85279E-04 -0.35874E-05 1752 0.645E-03 0.345E-01
DAV: 28 -0.242893371051E+04 -0.68365E-07 -0.17549E-06 960 0.144E-03
43 F= -.24289337E+04 E0= -.24289642E+04 d E =0.620106E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.006201 1 .order -0.002447 -0.002534 -0.002360
step: 1.0899(harm= 3.9573) dis= 0.00644 next Energy= -2428.958316 (dE=-0.184E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892845746E+04 0.52530E-02 -0.34272E+00 1704 0.224E+00 0.531E-01
DAV: 2 -0.242892681546E+04 0.16420E-02 -0.89460E-02 2058 0.358E-01 0.476E-01
DAV: 3 -0.242891952352E+04 0.72919E-02 -0.14469E-02 2049 0.146E-01 0.460E-01
DAV: 4 -0.242891579125E+04 0.37323E-02 -0.29019E-03 2094 0.747E-02 0.488E-01
DAV: 5 -0.242892493346E+04 -0.91422E-02 -0.25016E-03 2454 0.144E-01 0.423E-01
DAV: 6 -0.242893116967E+04 -0.62362E-02 -0.23477E-02 2679 0.215E-01 0.339E-01
DAV: 7 -0.242893431530E+04 -0.31456E-02 -0.10959E-02 2175 0.192E-01 0.263E-01
DAV: 8 -0.242893979010E+04 -0.54748E-02 -0.31170E-03 2382 0.213E-01 0.272E-01
DAV: 9 -0.242894871085E+04 -0.89208E-02 -0.45936E-03 2499 0.288E-01 0.339E-01
DAV: 10 -0.242894681213E+04 0.18987E-02 -0.94727E-03 1968 0.118E-01 0.369E-01
DAV: 11 -0.242894761791E+04 -0.80578E-03 -0.35866E-04 1905 0.292E-02 0.373E-01
DAV: 12 -0.242894780714E+04 -0.18922E-03 -0.88768E-05 2139 0.124E-02 0.375E-01
DAV: 13 -0.242894629706E+04 0.15101E-02 -0.28153E-03 2526 0.141E-01 0.389E-01
DAV: 14 -0.242894685614E+04 -0.55908E-03 -0.41797E-03 2031 0.852E-02 0.476E-01
DAV: 15 -0.242894825752E+04 -0.14014E-02 -0.47796E-04 2112 0.469E-02 0.490E-01
DAV: 16 -0.242894545676E+04 0.28008E-02 -0.21915E-04 2589 0.900E-02 0.486E-01
DAV: 17 -0.242899293761E+04 -0.47481E-01 -0.39733E-01 2994 0.942E-01 0.134E+00
DAV: 18 -0.242901031203E+04 -0.17374E-01 -0.88633E-02 2004 0.320E-01 0.144E+00
DAV: 19 -0.242898705110E+04 0.23261E-01 -0.47150E-03 2103 0.177E-01 0.176E+00
DAV: 20 -0.242898725657E+04 -0.20548E-03 -0.21901E-03 1896 0.460E-02 0.170E+00
DAV: 21 -0.242898571239E+04 0.15442E-02 -0.59066E-05 2112 0.110E-02 0.172E+00
DAV: 22 -0.242898474603E+04 0.96635E-03 -0.22381E-05 1626 0.956E-03 0.176E+00
DAV: 23 -0.242898312641E+04 0.16196E-02 -0.57782E-05 1959 0.173E-02 0.180E+00
DAV: 24 -0.242898460150E+04 -0.14751E-02 0.94016E-06 2229 0.300E-02 0.179E+00
DAV: 25 -0.242898565273E+04 -0.10512E-02 -0.19751E-04 2058 0.236E-02 0.179E+00
DAV: 26 -0.242898571254E+04 -0.59816E-04 -0.71484E-05 1869 0.883E-03 0.179E+00
DAV: 27 -0.242898008726E+04 0.56253E-02 -0.10819E-04 2247 0.290E-02 0.185E+00
DAV: 28 -0.242897034314E+04 0.97441E-02 -0.77931E-04 2364 0.531E-02 0.192E+00
DAV: 29 -0.242896928633E+04 0.10568E-02 -0.36502E-04 1932 0.199E-02 0.193E+00
DAV: 30 -0.242897045523E+04 -0.11689E-02 -0.59383E-05 2058 0.157E-02 0.196E+00
DAV: 31 -0.242896942291E+04 0.10323E-02 -0.21996E-05 1707 0.147E-02 0.194E+00
DAV: 32 -0.242896302689E+04 0.63960E-02 -0.23026E-03 2409 0.149E-01 0.166E+00
DAV: 33 -0.242897335212E+04 -0.10325E-01 -0.26028E-03 2265 0.964E-02 0.161E+00
DAV: 34 -0.242897461842E+04 -0.12663E-02 -0.11566E-03 2040 0.503E-02 0.159E+00
DAV: 35 -0.242897136131E+04 0.32571E-02 -0.29357E-04 2436 0.549E-02 0.154E+00
DAV: 36 -0.242897306723E+04 -0.17059E-02 -0.41247E-04 2058 0.345E-02 0.155E+00
DAV: 37 -0.242896818925E+04 0.48780E-02 -0.10090E-03 2193 0.155E-01 0.150E+00
DAV: 38 -0.242894817108E+04 0.20018E-01 -0.57931E-02 2886 0.477E-01 0.867E-01
DAV: 39 -0.242895427538E+04 -0.61043E-02 -0.86760E-02 2382 0.450E-01 0.494E-01
DAV: 40 -0.242895646687E+04 -0.21915E-02 -0.24284E-02 1887 0.154E-01 0.482E-01
DAV: 41 -0.242895762719E+04 -0.11603E-02 -0.23288E-04 2130 0.304E-02 0.486E-01
DAV: 42 -0.242895613063E+04 0.14966E-02 -0.15455E-04 2346 0.327E-02 0.484E-01
DAV: 43 -0.242894839801E+04 0.77326E-02 -0.24464E-03 2661 0.200E-01 0.485E-01
DAV: 44 -0.242894654677E+04 0.18512E-02 -0.36760E-03 2058 0.843E-02 0.462E-01
DAV: 45 -0.242894449332E+04 0.20534E-02 -0.69794E-04 2175 0.807E-02 0.453E-01
DAV: 46 -0.242894196274E+04 0.25306E-02 -0.13639E-03 2481 0.125E-01 0.482E-01
DAV: 47 -0.242893763855E+04 0.43242E-02 -0.80551E-03 2724 0.242E-01 0.561E-01
DAV: 48 -0.242893788870E+04 -0.25015E-03 -0.69454E-03 1923 0.806E-02 0.555E-01
DAV: 49 -0.242893778972E+04 0.98976E-04 -0.13489E-04 2112 0.123E-02 0.554E-01
DAV: 50 -0.242893775660E+04 0.33117E-04 -0.11994E-05 1446 0.888E-03 0.559E-01
DAV: 51 -0.242893776972E+04 -0.13116E-04 -0.11090E-04 2103 0.322E-02 0.540E-01
DAV: 52 -0.242893694488E+04 0.82484E-03 -0.14287E-03 2436 0.918E-02 0.561E-01
DAV: 53 -0.242893474247E+04 0.22024E-02 -0.14088E-03 2283 0.843E-02 0.569E-01
DAV: 54 -0.242893430786E+04 0.43461E-03 -0.14471E-03 1986 0.441E-02 0.530E-01
DAV: 55 -0.242893412991E+04 0.17794E-03 -0.10071E-04 2067 0.126E-02 0.525E-01
DAV: 56 -0.242893443134E+04 -0.30143E-03 -0.99548E-06 1599 0.159E-02 0.505E-01
DAV: 57 -0.242893890023E+04 -0.44689E-02 -0.51778E-03 3012 0.326E-01 0.345E-01
DAV: 58 -0.242893857756E+04 0.32266E-03 -0.99368E-03 2022 0.144E-01 0.481E-01
DAV: 59 -0.242893852165E+04 0.55919E-04 -0.26562E-03 2112 0.746E-02 0.537E-01
DAV: 60 -0.242893811351E+04 0.40813E-03 -0.36153E-04 2265 0.638E-02 0.616E-01
DAV: 61 -0.242893790115E+04 0.21236E-03 -0.14585E-03 2049 0.579E-02 0.691E-01
DAV: 62 -0.242894535221E+04 -0.74511E-02 -0.93278E-03 3039 0.390E-01 0.735E-01
DAV: 63 -0.242894345100E+04 0.19012E-02 -0.11279E-02 1986 0.130E-01 0.766E-01
DAV: 64 -0.242894219162E+04 0.12594E-02 -0.12868E-03 2121 0.544E-02 0.730E-01
DAV: 65 -0.242894244830E+04 -0.25668E-03 -0.26432E-04 2040 0.247E-02 0.707E-01
DAV: 66 -0.242894292005E+04 -0.47175E-03 -0.41401E-05 1923 0.141E-02 0.718E-01
DAV: 67 -0.242894230532E+04 0.61473E-03 -0.52672E-04 2607 0.690E-02 0.695E-01
DAV: 68 -0.242894328541E+04 -0.98010E-03 -0.92764E-04 2328 0.652E-02 0.755E-01
DAV: 69 -0.242893747633E+04 0.58091E-02 -0.37106E-03 2733 0.226E-01 0.747E-01
DAV: 70 -0.242893633428E+04 0.11421E-02 -0.51624E-03 2013 0.788E-02 0.718E-01
DAV: 71 -0.242893649564E+04 -0.16136E-03 -0.53031E-04 1923 0.241E-02 0.690E-01
DAV: 72 -0.242893584299E+04 0.65265E-03 -0.58627E-04 2400 0.556E-02 0.645E-01
DAV: 73 -0.242893628759E+04 -0.44460E-03 -0.53246E-04 2085 0.455E-02 0.623E-01
DAV: 74 -0.242893858569E+04 -0.22981E-02 -0.84778E-04 2391 0.734E-02 0.682E-01
DAV: 75 -0.242893907031E+04 -0.48463E-03 -0.91145E-04 2049 0.541E-02 0.716E-01
DAV: 76 -0.242893922683E+04 -0.15651E-03 -0.53360E-04 2085 0.372E-02 0.751E-01
DAV: 77 -0.242893968513E+04 -0.45830E-03 -0.17246E-04 2211 0.262E-02 0.732E-01
DAV: 78 -0.242894118917E+04 -0.15040E-02 -0.48514E-04 2022 0.296E-02 0.806E-01
DAV: 79 -0.242894140292E+04 -0.21375E-03 -0.98030E-05 2004 0.113E-02 0.816E-01
DAV: 80 -0.242894062019E+04 0.78273E-03 -0.30098E-05 1671 0.168E-02 0.805E-01
DAV: 81 -0.242893890815E+04 0.17120E-02 -0.39233E-04 2400 0.392E-02 0.766E-01
DAV: 82 -0.242893219740E+04 0.67107E-02 -0.12412E-02 2085 0.175E-01 0.388E-01
DAV: 83 -0.242893287428E+04 -0.67687E-03 -0.36675E-03 1941 0.628E-02 0.334E-01
DAV: 84 -0.242893362522E+04 -0.75094E-03 -0.24136E-04 2112 0.331E-02 0.350E-01
DAV: 85 -0.242893445730E+04 -0.83208E-03 -0.55365E-04 2022 0.373E-02 0.385E-01
DAV: 86 -0.242893561510E+04 -0.11578E-02 -0.32051E-04 2391 0.440E-02 0.416E-01
DAV: 87 -0.242893621183E+04 -0.59673E-03 -0.43924E-04 2022 0.291E-02 0.451E-01
DAV: 88 -0.242893679198E+04 -0.58015E-03 -0.32441E-05 2022 0.257E-02 0.453E-01
DAV: 89 -0.242893795295E+04 -0.11610E-02 -0.22019E-04 2652 0.515E-02 0.460E-01
DAV: 90 -0.242893850599E+04 -0.55304E-03 -0.44943E-04 2049 0.329E-02 0.474E-01
DAV: 91 -0.242893848172E+04 0.24268E-04 -0.11164E-04 1923 0.109E-02 0.481E-01
DAV: 92 -0.242893148128E+04 0.70004E-02 -0.69052E-03 2760 0.259E-01 0.310E-01
DAV: 93 -0.242893246521E+04 -0.98393E-03 -0.78903E-03 1968 0.889E-02 0.245E-01
DAV: 94 -0.242893315153E+04 -0.68632E-03 -0.26111E-04 2094 0.349E-02 0.235E-01
DAV: 95 -0.242893388244E+04 -0.73090E-03 -0.21774E-04 2193 0.359E-02 0.238E-01
DAV: 96 -0.242893450126E+04 -0.61883E-03 -0.56656E-05 2445 0.467E-02 0.229E-01
DAV: 97 -0.242893974385E+04 -0.52426E-02 -0.54402E-03 3048 0.295E-01 0.321E-01
DAV: 98 -0.242894078064E+04 -0.10368E-02 -0.88598E-03 1941 0.795E-02 0.407E-01
DAV: 99 -0.242894128417E+04 -0.50353E-03 -0.11617E-04 2229 0.196E-02 0.415E-01
DAV: 100 -0.242894010032E+04 0.11838E-02 -0.26543E-04 2436 0.380E-02 0.375E-01
DAV: 101 -0.242893911794E+04 0.98238E-03 -0.87714E-04 2292 0.516E-02 0.324E-01
DAV: 102 -0.242893839095E+04 0.72699E-03 -0.14874E-03 2409 0.674E-02 0.294E-01
DAV: 103 -0.242893902243E+04 -0.63148E-03 -0.51240E-04 2049 0.376E-02 0.306E-01
DAV: 104 -0.242893982304E+04 -0.80061E-03 -0.19285E-04 2418 0.317E-02 0.323E-01
DAV: 105 -0.242894030518E+04 -0.48214E-03 -0.18714E-04 2121 0.226E-02 0.341E-01
DAV: 106 -0.242894029880E+04 0.63873E-05 -0.41098E-05 1698 0.669E-03
44 F= -.24289403E+04 E0= -.24289594E+04 d E =-.387228E-03
curvature: -5.12 expect dE=-0.191E+00 dE for cont linesearch -0.603E-02
ZBRENT: interpolating
opt : 0.6856 next Energy= -2428.942012 (dE=-0.210E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894459212E+04 -0.42869E-02 -0.83857E-01 1704 0.112E+00 0.450E-01
DAV: 2 -0.242893928666E+04 0.53055E-02 -0.26635E-02 2229 0.268E-01 0.289E-01
DAV: 3 -0.242893714346E+04 0.21432E-02 -0.19343E-02 2022 0.195E-01 0.207E-01
DAV: 4 -0.242893563228E+04 0.15112E-02 -0.73879E-03 2103 0.104E-01 0.149E-01
DAV: 5 -0.242893392347E+04 0.17088E-02 -0.24709E-03 2040 0.697E-02 0.140E-01
DAV: 6 -0.242893368348E+04 0.23999E-03 -0.72656E-04 1986 0.297E-02 0.142E-01
DAV: 7 -0.242893395680E+04 -0.27332E-03 -0.16374E-05 1617 0.124E-02 0.136E-01
DAV: 8 -0.242893734720E+04 -0.33904E-02 -0.47410E-03 2877 0.182E-01 0.223E-01
DAV: 9 -0.242894184920E+04 -0.45020E-02 -0.19921E-02 1914 0.151E-01 0.655E-01
DAV: 10 -0.242894194551E+04 -0.96310E-04 -0.93050E-04 2058 0.385E-02 0.731E-01
DAV: 11 -0.242894200190E+04 -0.56390E-04 -0.15998E-04 2130 0.277E-02 0.795E-01
DAV: 12 -0.242894370633E+04 -0.17044E-02 -0.11089E-02 2220 0.249E-01 0.285E-01
DAV: 13 -0.242894049235E+04 0.32140E-02 -0.63721E-03 2247 0.243E-01 0.613E-01
DAV: 14 -0.242893646863E+04 0.40237E-02 -0.31890E-03 2463 0.138E-01 0.523E-01
DAV: 15 -0.242895661702E+04 -0.20148E-01 -0.11783E-02 3021 0.558E-01 0.109E+00
DAV: 16 -0.242894551930E+04 0.11098E-01 -0.39610E-03 2742 0.251E-01 0.847E-01
DAV: 17 -0.242893917488E+04 0.63444E-02 -0.22096E-02 2013 0.185E-01 0.317E-01
DAV: 18 -0.242893677789E+04 0.23970E-02 -0.13114E-03 2166 0.136E-01 0.431E-01
DAV: 19 -0.242891833230E+04 0.18446E-01 -0.78661E-03 2895 0.484E-01 0.457E-01
DAV: 20 -0.242892317902E+04 -0.48467E-02 -0.22849E-02 1923 0.137E-01 0.393E-01
DAV: 21 -0.242892127058E+04 0.19084E-02 -0.59100E-04 2130 0.365E-02 0.414E-01
DAV: 22 -0.242892120887E+04 0.61708E-04 -0.13212E-04 1977 0.983E-03 0.414E-01
DAV: 23 -0.242892024939E+04 0.95948E-03 -0.10817E-04 2022 0.216E-02 0.430E-01
DAV: 24 -0.242892307865E+04 -0.28293E-02 -0.57584E-04 2274 0.463E-02 0.396E-01
DAV: 25 -0.242892333023E+04 -0.25158E-03 -0.90888E-05 1950 0.736E-03 0.398E-01
DAV: 26 -0.242892330423E+04 0.25998E-04 -0.20032E-06 1113 0.212E-03 0.399E-01
DAV: 27 -0.242892283600E+04 0.46823E-03 -0.36391E-05 1662 0.142E-02 0.412E-01
DAV: 28 -0.242892202679E+04 0.80922E-03 -0.58316E-04 1995 0.276E-02 0.394E-01
DAV: 29 -0.242892215354E+04 -0.12676E-03 -0.47675E-05 1743 0.767E-03 0.391E-01
DAV: 30 -0.242892215073E+04 0.28119E-05 -0.10667E-06 951 0.114E-03
45 F= -.24289222E+04 E0= -.24289692E+04 d E =0.177608E-01
curvature: -1.46 expect dE=-0.468E-01 dE for cont linesearch -0.590E-04
trial: gam= 2.75389 g(F)= 0.322E-01 g(S)= 0.000E+00 ort = 0.157E-02 (trialstep = 0.430E-01)
search vector abs. value= 0.504E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892318367E+04 -0.10301E-02 -0.74206E-02 1716 0.329E-01 0.391E-01
DAV: 2 -0.242890430171E+04 0.18882E-01 -0.32279E-02 2715 0.272E-01 0.531E-01
DAV: 3 -0.242889830363E+04 0.59981E-02 -0.11609E-02 2022 0.112E-01 0.454E-01
DAV: 4 -0.242889448232E+04 0.38213E-02 -0.17661E-03 2085 0.720E-02 0.469E-01
DAV: 5 -0.242889216946E+04 0.23129E-02 -0.76062E-04 2040 0.457E-02 0.474E-01
DAV: 6 -0.242891037710E+04 -0.18208E-01 -0.35050E-03 2580 0.293E-01 0.392E-01
DAV: 7 -0.242892313370E+04 -0.12757E-01 -0.22044E-02 2499 0.396E-01 0.321E-01
DAV: 8 -0.242893687613E+04 -0.13742E-01 -0.26787E-02 2310 0.366E-01 0.407E-01
DAV: 9 -0.242895214685E+04 -0.15271E-01 -0.15616E-02 2148 0.311E-01 0.507E-01
DAV: 10 -0.242893613070E+04 0.16016E-01 -0.13853E-02 2094 0.302E-01 0.471E-01
DAV: 11 -0.242889592457E+04 0.40206E-01 -0.35638E-02 2661 0.786E-01 0.583E-01
DAV: 12 -0.242888448384E+04 0.11441E-01 -0.66663E-02 2049 0.333E-01 0.512E-01
DAV: 13 -0.242887307163E+04 0.11412E-01 -0.15673E-02 2481 0.252E-01 0.483E-01
DAV: 14 -0.242886804932E+04 0.50223E-02 -0.13827E-02 2058 0.194E-01 0.473E-01
DAV: 15 -0.242886924269E+04 -0.11934E-02 -0.79655E-03 2022 0.101E-01 0.424E-01
DAV: 16 -0.242886964559E+04 -0.40290E-03 -0.43153E-02 2652 0.247E-01 0.673E-01
DAV: 17 -0.242886492995E+04 0.47156E-02 -0.78713E-03 2049 0.917E-02 0.503E-01
DAV: 18 -0.242886752229E+04 -0.25923E-02 -0.35439E-02 3066 0.257E-01 0.453E-01
DAV: 19 -0.242887172427E+04 -0.42020E-02 -0.19520E-02 2022 0.166E-01 0.628E-01
DAV: 20 -0.242886463212E+04 0.70922E-02 -0.48285E-03 2121 0.145E-01 0.549E-01
DAV: 21 -0.242886076142E+04 0.38707E-02 -0.12586E-02 2472 0.168E-01 0.378E-01
DAV: 22 -0.242886111636E+04 -0.35494E-03 -0.34447E-03 1932 0.580E-02 0.311E-01
DAV: 23 -0.242886247262E+04 -0.13563E-02 -0.38474E-03 2571 0.943E-02 0.390E-01
DAV: 24 -0.242886090730E+04 0.15653E-02 -0.18788E-03 2211 0.745E-02 0.328E-01
DAV: 25 -0.242886013685E+04 0.77045E-03 -0.29307E-03 2067 0.589E-02 0.249E-01
DAV: 26 -0.242885977727E+04 0.35958E-03 -0.13692E-03 2202 0.553E-02 0.207E-01
DAV: 27 -0.242886000689E+04 -0.22962E-03 -0.12974E-03 2121 0.496E-02 0.222E-01
DAV: 28 -0.242885982258E+04 0.18431E-03 -0.22882E-04 2157 0.224E-02 0.202E-01
DAV: 29 -0.242886062395E+04 -0.80137E-03 -0.74476E-03 2796 0.119E-01 0.211E-01
DAV: 30 -0.242885958970E+04 0.10343E-02 -0.24410E-03 2085 0.564E-02 0.103E-01
DAV: 31 -0.242885987409E+04 -0.28439E-03 -0.55292E-04 2103 0.298E-02 0.145E-01
DAV: 32 -0.242885972897E+04 0.14511E-03 -0.13832E-04 2085 0.146E-02 0.124E-01
DAV: 33 -0.242885977464E+04 -0.45665E-04 -0.52313E-05 1896 0.868E-03 0.124E-01
DAV: 34 -0.242885941148E+04 0.36316E-03 -0.16967E-03 2148 0.559E-02 0.443E-02
DAV: 35 -0.242885943278E+04 -0.21307E-04 -0.21461E-04 2004 0.150E-02 0.479E-02
DAV: 36 -0.242885942889E+04 0.38897E-05 -0.19014E-05 1419 0.520E-03
46 F= -.24288594E+04 E0= -.24289493E+04 d E =0.627218E-01
trial-energy change: 0.062722 1 .order -0.001181 -0.001570 -0.000793
step: 0.0869(harm= 0.0869) dis= 0.00190 next Energy= -2428.923736 (dE=-0.159E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885995006E+04 -0.51728E-03 -0.77126E-02 1716 0.336E-01 0.996E-02
DAV: 2 -0.242886023503E+04 -0.28497E-03 -0.33183E-03 2130 0.683E-02 0.128E-01
DAV: 3 -0.242886001034E+04 0.22469E-03 -0.12339E-03 2139 0.352E-02 0.482E-02
DAV: 4 -0.242886000602E+04 0.43134E-05 -0.24117E-04 1950 0.131E-02 0.292E-02
DAV: 5 -0.242885999766E+04 0.83597E-05 -0.90458E-05 1599 0.831E-03
47 F= -.24288600E+04 E0= -.24289500E+04 d E =0.621531E-01
curvature: -0.60 expect dE=-0.354E-01 dE for cont linesearch -0.135E-03
ZBRENT: increasing intervall
opt : 0.1746 next Energy= -2428.860249 (dE= 0.619E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885982101E+04 0.18501E-03 -0.30675E-01 1704 0.670E-01 0.178E-01
DAV: 2 -0.242886096307E+04 -0.11421E-02 -0.11755E-02 2094 0.120E-01 0.227E-01
DAV: 3 -0.242886022719E+04 0.73588E-03 -0.35758E-03 2157 0.592E-02 0.861E-02
DAV: 4 -0.242886021989E+04 0.72965E-05 -0.80074E-04 2013 0.226E-02 0.580E-02
DAV: 5 -0.242886018875E+04 0.31141E-04 -0.34086E-04 2121 0.150E-02 0.296E-02
DAV: 6 -0.242886018216E+04 0.65899E-05 -0.89183E-05 1986 0.113E-02
48 F= -.24288602E+04 E0= -.24289503E+04 d E =0.619686E-01
curvature: -1.12 expect dE=-0.714E-01 dE for cont linesearch -0.791E-04
trial: gam= 1.46819 g(F)= 0.638E-01 g(S)= 0.000E+00 ort =-0.597E-02 (trialstep = 0.309E-01)
search vector abs. value= 0.113E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886157188E+04 -0.13831E-02 -0.84170E-02 1716 0.352E-01 0.905E-02
DAV: 2 -0.242886181256E+04 -0.24067E-03 -0.25801E-03 2067 0.594E-02 0.889E-02
DAV: 3 -0.242886170831E+04 0.10425E-03 -0.61643E-04 2130 0.273E-02 0.504E-02
DAV: 4 -0.242886169353E+04 0.14783E-04 -0.24393E-04 1752 0.120E-02 0.330E-02
DAV: 5 -0.242886168304E+04 0.10484E-04 -0.98567E-05 1491 0.815E-03 0.155E-02
DAV: 6 -0.242886168074E+04 0.23025E-05 -0.26378E-05 1500 0.730E-03
49 F= -.24288617E+04 E0= -.24289516E+04 d E =-.149858E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001499 1 .order -0.001503 -0.001699 -0.001307
step: 0.1234(harm= 0.1337) dis= 0.00396 next Energy= -2428.863865 (dE=-0.368E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886280206E+04 -0.11190E-02 -0.75745E-01 1704 0.106E+00 0.267E-01
DAV: 2 -0.242886502656E+04 -0.22245E-02 -0.24094E-02 2076 0.179E-01 0.271E-01
DAV: 3 -0.242886400061E+04 0.10259E-02 -0.56066E-03 2121 0.822E-02 0.150E-01
DAV: 4 -0.242886388684E+04 0.11377E-03 -0.25239E-03 2085 0.356E-02 0.103E-01
DAV: 5 -0.242886378220E+04 0.10464E-03 -0.89112E-04 2058 0.236E-02 0.453E-02
DAV: 6 -0.242886376621E+04 0.15988E-04 -0.22197E-04 2067 0.196E-02 0.191E-02
DAV: 7 -0.242886376385E+04 0.23540E-05 -0.89564E-05 2031 0.103E-02
50 F= -.24288638E+04 E0= -.24289531E+04 d E =-.358169E-02
curvature: -1.36 expect dE=-0.760E-01 dE for cont linesearch -0.112E-04
trial: gam= 0.06425 g(F)= 0.558E-01 g(S)= 0.000E+00 ort = 0.305E-02 (trialstep = 0.494E-01)
search vector abs. value= 0.609E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886632731E+04 -0.25611E-02 -0.20910E-02 1725 0.172E-01 0.731E-02
DAV: 2 -0.242886646831E+04 -0.14101E-03 -0.16763E-03 2193 0.396E-02 0.106E-01
DAV: 3 -0.242886634493E+04 0.12339E-03 -0.10059E-03 2355 0.225E-02 0.360E-02
DAV: 4 -0.242886634179E+04 0.31313E-05 -0.12311E-04 1662 0.971E-03 0.158E-02
DAV: 5 -0.242886633843E+04 0.33611E-05 -0.41272E-05 1383 0.606E-03
51 F= -.24288663E+04 E0= -.24289554E+04 d E =-.257458E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002575 1 .order -0.002588 -0.002764 -0.002411
step: 0.1975(harm= 0.3865) dis= 0.00305 next Energy= -2428.874586 (dE=-0.108E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887175653E+04 -0.54147E-02 -0.18714E-01 1704 0.513E-01 0.218E-01
DAV: 2 -0.242887295292E+04 -0.11964E-02 -0.14079E-02 2184 0.118E-01 0.309E-01
DAV: 3 -0.242887195436E+04 0.99856E-03 -0.97257E-03 2382 0.668E-02 0.115E-01
DAV: 4 -0.242887190384E+04 0.50526E-04 -0.12910E-03 2013 0.304E-02 0.513E-02
DAV: 5 -0.242887186681E+04 0.37026E-04 -0.40019E-04 2085 0.182E-02 0.269E-02
DAV: 6 -0.242887185272E+04 0.14092E-04 -0.86416E-05 1968 0.122E-02 0.139E-02
DAV: 7 -0.242887185037E+04 0.23434E-05 -0.35638E-05 1491 0.709E-03
52 F= -.24288719E+04 E0= -.24289598E+04 d E =-.808652E-02
curvature: -0.14 expect dE=-0.211E-02 dE for cont linesearch -0.158E-02
ZBRENT: increasing intervall
opt : 0.4937 next Energy= -2428.872713 (dE=-0.895E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887234017E+04 -0.48745E-03 -0.75286E-01 1704 0.103E+00 0.438E-01
DAV: 2 -0.242887673521E+04 -0.43950E-02 -0.59045E-02 2184 0.240E-01 0.591E-01
DAV: 3 -0.242887323701E+04 0.34982E-02 -0.44193E-02 2355 0.134E-01 0.240E-01
DAV: 4 -0.242887282249E+04 0.41452E-03 -0.53874E-03 2049 0.641E-02 0.105E-01
DAV: 5 -0.242887264665E+04 0.17584E-03 -0.16359E-03 2076 0.390E-02 0.557E-02
DAV: 6 -0.242887256369E+04 0.82960E-04 -0.38509E-04 2049 0.278E-02 0.327E-02
DAV: 7 -0.242887254421E+04 0.19484E-04 -0.19058E-04 2067 0.169E-02 0.220E-02
DAV: 8 -0.242887253009E+04 0.14117E-04 -0.37572E-05 1653 0.104E-02 0.140E-02
DAV: 9 -0.242887251870E+04 0.11387E-04 -0.18464E-05 1509 0.919E-03 0.968E-03
DAV: 10 -0.242887251172E+04 0.69822E-05 -0.16855E-05 1464 0.853E-03
53 F= -.24288725E+04 E0= -.24289567E+04 d E =-.874787E-02
curvature: -0.08 expect dE=-0.212E-02 dE for cont linesearch -0.582E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3601 next Energy= -2428.873932 (dE=-0.102E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887390467E+04 -0.13860E-02 -0.15287E-01 1704 0.464E-01 0.200E-01
DAV: 2 -0.242887484519E+04 -0.94052E-03 -0.13494E-02 2184 0.108E-01 0.251E-01
DAV: 3 -0.242887401631E+04 0.82888E-03 -0.55186E-03 2346 0.608E-02 0.806E-02
DAV: 4 -0.242887398782E+04 0.28493E-04 -0.67341E-04 1977 0.238E-02 0.355E-02
DAV: 5 -0.242887397236E+04 0.15457E-04 -0.24838E-04 2067 0.156E-02 0.260E-02
DAV: 6 -0.242887395749E+04 0.14872E-04 -0.72841E-05 1833 0.102E-02 0.110E-02
DAV: 7 -0.242887395534E+04 0.21449E-05 -0.24474E-05 1437 0.610E-03
54 F= -.24288740E+04 E0= -.24289595E+04 d E =-.101915E-01
curvature: -0.19 expect dE=-0.191E-02 dE for cont linesearch -0.305E-06
trial: gam= 0.18848 g(F)= 0.100E-01 g(S)= 0.000E+00 ort =-0.312E-03 (trialstep = 0.112E+00)
search vector abs. value= 0.121E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887495352E+04 -0.99603E-03 -0.17695E-02 1716 0.161E-01 0.481E-02
DAV: 2 -0.242887500161E+04 -0.48094E-04 -0.70985E-04 2076 0.270E-02 0.444E-02
DAV: 3 -0.242887498520E+04 0.16413E-04 -0.30898E-04 1770 0.122E-02 0.302E-02
DAV: 4 -0.242887497479E+04 0.10407E-04 -0.55757E-05 1311 0.680E-03 0.101E-02
DAV: 5 -0.242887497395E+04 0.84323E-06 -0.18306E-05 1239 0.491E-03
55 F= -.24288750E+04 E0= -.24289607E+04 d E =-.101860E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001019 1 .order -0.001025 -0.001109 -0.000941
step: 0.4460(harm= 0.7326) dis= 0.00207 next Energy= -2428.877600 (dE=-0.364E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887682575E+04 -0.18510E-02 -0.15895E-01 1704 0.483E-01 0.144E-01
DAV: 2 -0.242887726343E+04 -0.43768E-03 -0.62493E-03 2076 0.807E-02 0.132E-01
DAV: 3 -0.242887713001E+04 0.13342E-03 -0.28769E-03 2319 0.362E-02 0.901E-02
DAV: 4 -0.242887703950E+04 0.90513E-04 -0.48150E-04 2076 0.198E-02 0.294E-02
DAV: 5 -0.242887703733E+04 0.21638E-05 -0.15302E-04 2031 0.129E-02 0.171E-02
DAV: 6 -0.242887703353E+04 0.38023E-05 -0.46160E-05 1473 0.746E-03
56 F= -.24288770E+04 E0= -.24289630E+04 d E =-.307819E-02
curvature: -0.35 expect dE=-0.167E-02 dE for cont linesearch -0.439E-03
ZBRENT: increasing intervall
opt : 1.1151 next Energy= -2428.876596 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887574940E+04 0.12879E-02 -0.63730E-01 1704 0.968E-01 0.289E-01
DAV: 2 -0.242887746554E+04 -0.17161E-02 -0.24602E-02 2076 0.162E-01 0.258E-01
DAV: 3 -0.242887698659E+04 0.47895E-03 -0.11855E-02 2283 0.719E-02 0.174E-01
DAV: 4 -0.242887662104E+04 0.36555E-03 -0.16912E-03 2139 0.393E-02 0.588E-02
DAV: 5 -0.242887661053E+04 0.10506E-04 -0.60129E-04 2022 0.258E-02 0.341E-02
DAV: 6 -0.242887659766E+04 0.12869E-04 -0.18030E-04 2076 0.144E-02 0.183E-02
DAV: 7 -0.242887659540E+04 0.22645E-05 -0.39100E-05 1455 0.735E-03
57 F= -.24288766E+04 E0= -.24289630E+04 d E =-.264005E-02
curvature: 0.35 expect dE= 0.788E-02 dE for cont linesearch 0.785E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7319 next Energy= -2428.877590 (dE=-0.363E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887731915E+04 -0.72149E-03 -0.20898E-01 1704 0.554E-01 0.162E-01
DAV: 2 -0.242887787290E+04 -0.55375E-03 -0.83394E-03 2076 0.918E-02 0.139E-01
DAV: 3 -0.242887769620E+04 0.17669E-03 -0.27511E-03 2247 0.402E-02 0.945E-02
DAV: 4 -0.242887759986E+04 0.96339E-04 -0.62413E-04 2085 0.215E-02 0.343E-02
DAV: 5 -0.242887759577E+04 0.40940E-05 -0.18999E-04 2040 0.139E-02 0.192E-02
DAV: 6 -0.242887759133E+04 0.44422E-05 -0.62756E-05 1545 0.784E-03
58 F= -.24288776E+04 E0= -.24289639E+04 d E =-.363599E-02
curvature: -0.25 expect dE=-0.216E-02 dE for cont linesearch -0.532E-09
trial: gam= 0.87144 g(F)= 0.878E-02 g(S)= 0.000E+00 ort = 0.510E-05 (trialstep = 0.158E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887874079E+04 -0.11450E-02 -0.55906E-02 1704 0.283E-01 0.615E-02
DAV: 2 -0.242887885042E+04 -0.10963E-03 -0.14067E-03 2067 0.412E-02 0.329E-02
DAV: 3 -0.242887884081E+04 0.96085E-05 -0.11324E-04 1914 0.121E-02 0.285E-02
DAV: 4 -0.242887883174E+04 0.90680E-05 -0.73853E-05 1374 0.758E-03
59 F= -.24288788E+04 E0= -.24289650E+04 d E =-.124042E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001240 1 .order -0.001256 -0.001390 -0.001123
step: 0.6332(harm= 0.8237) dis= 0.00410 next Energy= -2428.881208 (dE=-0.362E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888001523E+04 -0.11744E-02 -0.50053E-01 1704 0.848E-01 0.188E-01
DAV: 2 -0.242888096815E+04 -0.95292E-03 -0.12272E-02 2058 0.122E-01 0.102E-01
DAV: 3 -0.242888090822E+04 0.59931E-04 -0.11017E-03 2247 0.372E-02 0.996E-02
DAV: 4 -0.242888079960E+04 0.10862E-03 -0.89599E-04 2265 0.237E-02 0.577E-02
DAV: 5 -0.242888077640E+04 0.23197E-04 -0.40608E-04 2058 0.196E-02 0.326E-02
DAV: 6 -0.242888076222E+04 0.14182E-04 -0.16632E-04 2085 0.130E-02 0.137E-02
DAV: 7 -0.242888076061E+04 0.16117E-05 -0.32590E-05 1446 0.644E-03
60 F= -.24288808E+04 E0= -.24289661E+04 d E =-.316928E-02
curvature: -0.77 expect dE=-0.486E-02 dE for cont linesearch -0.721E-04
ZBRENT: extrapolating
opt : 0.7392 next Energy= -2428.880829 (dE=-0.324E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888078678E+04 -0.24564E-04 -0.25137E-02 1716 0.190E-01 0.441E-02
DAV: 2 -0.242888083814E+04 -0.51353E-04 -0.66090E-04 2067 0.284E-02 0.224E-02
DAV: 3 -0.242888083292E+04 0.52167E-05 -0.42734E-05 1536 0.858E-03
61 F= -.24288808E+04 E0= -.24289661E+04 d E =-.324159E-02
curvature: -0.73 expect dE=-0.598E-02 dE for cont linesearch -0.332E-05
trial: gam= 0.88995 g(F)= 0.814E-02 g(S)= 0.000E+00 ort = 0.285E-03 (trialstep = 0.215E+00)
search vector abs. value= 0.229E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888219412E+04 -0.13560E-02 -0.11778E-01 1704 0.410E-01 0.828E-02
DAV: 2 -0.242888241504E+04 -0.22092E-03 -0.27684E-03 2040 0.579E-02 0.520E-02
DAV: 3 -0.242888238714E+04 0.27897E-04 -0.23213E-04 2112 0.162E-02 0.370E-02
DAV: 4 -0.242888236868E+04 0.18455E-04 -0.81044E-05 1770 0.958E-03 0.209E-02
DAV: 5 -0.242888236598E+04 0.27031E-05 -0.58918E-05 1932 0.925E-03
62 F= -.24288824E+04 E0= -.24289674E+04 d E =-.153306E-02
trial-energy change: -0.001533 1 .order -0.001540 -0.001809 -0.001271
step: 0.7248(harm= 0.7248) dis= 0.00612 next Energy= -2428.883876 (dE=-0.304E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888303254E+04 -0.66386E-03 -0.66093E-01 1704 0.971E-01 0.195E-01
DAV: 2 -0.242888434955E+04 -0.13170E-02 -0.15759E-02 2049 0.139E-01 0.124E-01
DAV: 3 -0.242888420666E+04 0.14289E-03 -0.13081E-03 2112 0.419E-02 0.942E-02
DAV: 4 -0.242888409682E+04 0.10984E-03 -0.56027E-04 2058 0.243E-02 0.596E-02
DAV: 5 -0.242888410217E+04 -0.53493E-05 -0.72956E-04 2184 0.204E-02 0.646E-02
DAV: 6 -0.242888405738E+04 0.44787E-04 -0.39186E-04 2076 0.147E-02 0.142E-02
DAV: 7 -0.242888406207E+04 -0.46906E-05 -0.41139E-05 1590 0.715E-03
63 F= -.24288841E+04 E0= -.24289689E+04 d E =-.322916E-02
curvature: -0.99 expect dE=-0.624E-02 dE for cont linesearch -0.174E-04
trial: gam= 0.72043 g(F)= 0.633E-02 g(S)= 0.000E+00 ort = 0.635E-03 (trialstep = 0.317E+00)
search vector abs. value= 0.191E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888535775E+04 -0.13004E-02 -0.19867E-01 1704 0.533E-01 0.118E-01
DAV: 2 -0.242888579749E+04 -0.43974E-03 -0.56300E-03 2040 0.792E-02 0.821E-02
DAV: 3 -0.242888574937E+04 0.48116E-04 -0.11704E-03 2301 0.246E-02 0.665E-02
DAV: 4 -0.242888570212E+04 0.47258E-04 -0.42630E-04 2184 0.146E-02 0.373E-02
DAV: 5 -0.242888570144E+04 0.67338E-06 -0.15366E-04 1905 0.123E-02 0.301E-02
DAV: 6 -0.242888568846E+04 0.12987E-04 -0.64920E-05 1698 0.941E-03 0.756E-03
DAV: 7 -0.242888568905E+04 -0.59872E-06 -0.12728E-05 1113 0.429E-03
64 F= -.24288857E+04 E0= -.24289708E+04 d E =-.162698E-02
trial-energy change: -0.001627 1 .order -0.001628 -0.002153 -0.001104
step: 0.6511(harm= 0.6511) dis= 0.00523 next Energy= -2428.886271 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888589231E+04 -0.20386E-03 -0.21992E-01 1704 0.561E-01 0.124E-01
DAV: 2 -0.242888637868E+04 -0.48637E-03 -0.61931E-03 2040 0.833E-02 0.854E-02
DAV: 3 -0.242888632535E+04 0.53332E-04 -0.12398E-03 2301 0.257E-02 0.690E-02
DAV: 4 -0.242888627285E+04 0.52502E-04 -0.46025E-04 2238 0.154E-02 0.388E-02
DAV: 5 -0.242888627242E+04 0.43002E-06 -0.17554E-04 2013 0.130E-02 0.324E-02
DAV: 6 -0.242888625645E+04 0.15975E-04 -0.73673E-05 1797 0.102E-02 0.805E-03
DAV: 7 -0.242888625696E+04 -0.51661E-06 -0.14702E-05 1239 0.474E-03
65 F= -.24288863E+04 E0= -.24289718E+04 d E =-.219489E-02
curvature: -0.92 expect dE=-0.511E-02 dE for cont linesearch -0.959E-07
trial: gam= 0.98910 g(F)= 0.558E-02 g(S)= 0.000E+00 ort =-0.447E-04 (trialstep = 0.303E+00)
search vector abs. value= 0.242E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888728413E+04 -0.10277E-02 -0.22104E-01 1704 0.558E-01 0.116E-01
DAV: 2 -0.242888772752E+04 -0.44339E-03 -0.53762E-03 2013 0.780E-02 0.710E-02
DAV: 3 -0.242888767870E+04 0.48823E-04 -0.53151E-04 2103 0.228E-02 0.526E-02
DAV: 4 -0.242888764418E+04 0.34517E-04 -0.14314E-04 1887 0.132E-02 0.305E-02
DAV: 5 -0.242888765155E+04 -0.73752E-05 -0.20312E-04 2076 0.126E-02 0.390E-02
DAV: 6 -0.242888763518E+04 0.16369E-04 -0.13737E-04 1617 0.854E-03 0.918E-03
DAV: 7 -0.242888763678E+04 -0.15924E-05 -0.15419E-05 1113 0.388E-03
66 F= -.24288876E+04 E0= -.24289730E+04 d E =-.137982E-02
trial-energy change: -0.001380 1 .order -0.001379 -0.001679 -0.001080
step: 0.8506(harm= 0.8506) dis= 0.00757 next Energy= -2428.888610 (dE=-0.235E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888747053E+04 0.16465E-03 -0.71861E-01 1704 0.101E+00 0.209E-01
DAV: 2 -0.242888891266E+04 -0.14421E-02 -0.17457E-02 2031 0.140E-01 0.128E-01
DAV: 3 -0.242888875067E+04 0.16199E-03 -0.16849E-03 2103 0.412E-02 0.951E-02
DAV: 4 -0.242888863502E+04 0.11565E-03 -0.44287E-04 2076 0.236E-02 0.538E-02
DAV: 5 -0.242888865592E+04 -0.20895E-04 -0.61698E-04 2166 0.230E-02 0.688E-02
DAV: 6 -0.242888860560E+04 0.50320E-04 -0.45102E-04 2229 0.152E-02 0.180E-02
DAV: 7 -0.242888860923E+04 -0.36317E-05 -0.49385E-05 1563 0.676E-03
67 F= -.24288886E+04 E0= -.24289736E+04 d E =-.235227E-02
curvature: -1.86 expect dE=-0.126E-01 dE for cont linesearch -0.627E-08
trial: gam= 1.08294 g(F)= 0.678E-02 g(S)= 0.000E+00 ort =-0.903E-05 (trialstep = 0.284E+00)
search vector abs. value= 0.351E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888975125E+04 -0.11457E-02 -0.26193E-01 1704 0.606E-01 0.126E-01
DAV: 2 -0.242889030388E+04 -0.55263E-03 -0.65130E-03 2058 0.870E-02 0.926E-02
DAV: 3 -0.242889023739E+04 0.66484E-04 -0.91335E-04 2211 0.298E-02 0.728E-02
DAV: 4 -0.242889018130E+04 0.56096E-04 -0.39884E-04 2094 0.161E-02 0.416E-02
DAV: 5 -0.242889017991E+04 0.13858E-05 -0.26636E-04 2049 0.130E-02 0.353E-02
DAV: 6 -0.242889016626E+04 0.13647E-04 -0.11370E-04 1851 0.917E-03 0.835E-03
DAV: 7 -0.242889016723E+04 -0.96342E-06 -0.13386E-05 1149 0.432E-03
68 F= -.24288902E+04 E0= -.24289749E+04 d E =-.155800E-02
trial-energy change: -0.001558 1 .order -0.001557 -0.001924 -0.001190
step: 0.7450(harm= 0.7450) dis= 0.00776 next Energy= -2428.891130 (dE=-0.252E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889005251E+04 0.11375E-03 -0.68773E-01 1704 0.982E-01 0.204E-01
DAV: 2 -0.242889149736E+04 -0.14448E-02 -0.17000E-02 2049 0.141E-01 0.149E-01
DAV: 3 -0.242889132115E+04 0.17620E-03 -0.23273E-03 2193 0.479E-02 0.117E-01
DAV: 4 -0.242889117701E+04 0.14415E-03 -0.10978E-03 2148 0.261E-02 0.685E-02
DAV: 5 -0.242889116922E+04 0.77819E-05 -0.70750E-04 2148 0.206E-02 0.566E-02
DAV: 6 -0.242889113382E+04 0.35406E-04 -0.29590E-04 2022 0.149E-02 0.134E-02
DAV: 7 -0.242889113640E+04 -0.25797E-05 -0.35158E-05 1581 0.698E-03
69 F= -.24288911E+04 E0= -.24289754E+04 d E =-.252717E-02
curvature: -1.93 expect dE=-0.117E-01 dE for cont linesearch -0.211E-08
trial: gam= 0.89273 g(F)= 0.607E-02 g(S)= 0.000E+00 ort = 0.619E-05 (trialstep = 0.376E+00)
search vector abs. value= 0.341E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889221665E+04 -0.10828E-02 -0.42487E-01 1704 0.773E-01 0.159E-01
DAV: 2 -0.242889310133E+04 -0.88467E-03 -0.10981E-02 2013 0.109E-01 0.120E-01
DAV: 3 -0.242889302196E+04 0.79366E-04 -0.25752E-03 2328 0.330E-02 0.995E-02
DAV: 4 -0.242889292493E+04 0.97034E-04 -0.81440E-04 2274 0.205E-02 0.507E-02
DAV: 5 -0.242889292760E+04 -0.26698E-05 -0.24302E-04 2022 0.172E-02 0.401E-02
DAV: 6 -0.242889290758E+04 0.20015E-04 -0.11593E-04 2040 0.125E-02 0.118E-02
DAV: 7 -0.242889290811E+04 -0.53311E-06 -0.27418E-05 1311 0.540E-03
70 F= -.24288929E+04 E0= -.24289772E+04 d E =-.177171E-02
trial-energy change: -0.001772 1 .order -0.001765 -0.002288 -0.001242
step: 0.8237(harm= 0.8237) dis= 0.00809 next Energy= -2428.893639 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889267303E+04 0.23455E-03 -0.59988E-01 1704 0.920E-01 0.189E-01
DAV: 2 -0.242889392427E+04 -0.12512E-02 -0.15492E-02 2013 0.129E-01 0.142E-01
DAV: 3 -0.242889381206E+04 0.11221E-03 -0.35961E-03 2328 0.390E-02 0.117E-01
DAV: 4 -0.242889367402E+04 0.13803E-03 -0.11215E-03 2319 0.244E-02 0.595E-02
DAV: 5 -0.242889367853E+04 -0.45109E-05 -0.34567E-04 2058 0.205E-02 0.481E-02
DAV: 6 -0.242889364853E+04 0.30006E-04 -0.16580E-04 2085 0.151E-02 0.141E-02
DAV: 7 -0.242889364925E+04 -0.71776E-06 -0.40212E-05 1509 0.656E-03
71 F= -.24288936E+04 E0= -.24289780E+04 d E =-.251285E-02
curvature: -2.31 expect dE=-0.161E-01 dE for cont linesearch -0.783E-07
trial: gam= 1.15948 g(F)= 0.699E-02 g(S)= 0.000E+00 ort =-0.340E-04 (trialstep = 0.301E+00)
search vector abs. value= 0.527E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889465430E+04 -0.10058E-02 -0.40722E-01 1704 0.757E-01 0.156E-01
DAV: 2 -0.242889554529E+04 -0.89099E-03 -0.11162E-02 2013 0.107E-01 0.137E-01
DAV: 3 -0.242889544283E+04 0.10246E-03 -0.34031E-03 2319 0.344E-02 0.104E-01
DAV: 4 -0.242889533590E+04 0.10693E-03 -0.67972E-04 2202 0.201E-02 0.446E-02
DAV: 5 -0.242889534440E+04 -0.84992E-05 -0.18751E-04 2112 0.167E-02 0.371E-02
DAV: 6 -0.242889532623E+04 0.18170E-04 -0.10216E-04 2004 0.115E-02 0.123E-02
DAV: 7 -0.242889532579E+04 0.44238E-06 -0.23065E-05 1266 0.492E-03
72 F= -.24288953E+04 E0= -.24289794E+04 d E =-.167654E-02
trial-energy change: -0.001677 1 .order -0.001670 -0.002094 -0.001247
step: 0.7442(harm= 0.7442) dis= 0.00898 next Energy= -2428.896237 (dE=-0.259E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889481953E+04 0.50670E-03 -0.88188E-01 1704 0.111E+00 0.230E-01
DAV: 2 -0.242889672643E+04 -0.19069E-02 -0.23857E-02 2022 0.157E-01 0.196E-01
DAV: 3 -0.242889651680E+04 0.20963E-03 -0.72297E-03 2328 0.501E-02 0.149E-01
DAV: 4 -0.242889628677E+04 0.23003E-03 -0.13814E-03 2247 0.292E-02 0.645E-02
DAV: 5 -0.242889630357E+04 -0.16797E-04 -0.39715E-04 2103 0.246E-02 0.539E-02
DAV: 6 -0.242889626404E+04 0.39524E-04 -0.21580E-04 2085 0.170E-02 0.190E-02
DAV: 7 -0.242889626273E+04 0.13155E-05 -0.50838E-05 1689 0.723E-03
73 F= -.24288963E+04 E0= -.24289799E+04 d E =-.261348E-02
curvature: -2.82 expect dE=-0.170E-01 dE for cont linesearch -0.553E-07
trial: gam= 0.83832 g(F)= 0.602E-02 g(S)= 0.000E+00 ort = 0.322E-04 (trialstep = 0.390E+00)
search vector abs. value= 0.431E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889699142E+04 -0.72738E-03 -0.56686E-01 1704 0.897E-01 0.182E-01
DAV: 2 -0.242889812883E+04 -0.11374E-02 -0.13350E-02 2013 0.124E-01 0.104E-01
DAV: 3 -0.242889805828E+04 0.70549E-04 -0.77741E-04 2112 0.311E-02 0.825E-02
DAV: 4 -0.242889798153E+04 0.76746E-04 -0.37762E-04 2103 0.211E-02 0.520E-02
DAV: 5 -0.242889798524E+04 -0.37110E-05 -0.49063E-04 2112 0.202E-02 0.530E-02
DAV: 6 -0.242889795677E+04 0.28478E-04 -0.30965E-04 2067 0.122E-02 0.153E-02
DAV: 7 -0.242889795765E+04 -0.87961E-06 -0.29967E-05 1437 0.569E-03
74 F= -.24288980E+04 E0= -.24289816E+04 d E =-.169492E-02
trial-energy change: -0.001695 1 .order -0.001691 -0.002355 -0.001027
step: 0.6910(harm= 0.6910) dis= 0.00711 next Energy= -2428.898351 (dE=-0.209E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889777637E+04 0.18039E-03 -0.33891E-01 1704 0.693E-01 0.142E-01
DAV: 2 -0.242889846142E+04 -0.68505E-03 -0.80129E-03 2013 0.964E-02 0.818E-02
DAV: 3 -0.242889842000E+04 0.41419E-04 -0.49917E-04 2112 0.248E-02 0.658E-02
DAV: 4 -0.242889836974E+04 0.50254E-04 -0.25457E-04 2040 0.168E-02 0.410E-02
DAV: 5 -0.242889837250E+04 -0.27520E-05 -0.32084E-04 2121 0.160E-02 0.428E-02
DAV: 6 -0.242889835300E+04 0.19499E-04 -0.19133E-04 1779 0.981E-03 0.116E-02
DAV: 7 -0.242889835367E+04 -0.67486E-06 -0.18727E-05 1221 0.468E-03
75 F= -.24288984E+04 E0= -.24289821E+04 d E =-.209095E-02
curvature: -2.47 expect dE=-0.115E-01 dE for cont linesearch -0.723E-07
trial: gam= 0.78600 g(F)= 0.467E-02 g(S)= 0.000E+00 ort =-0.356E-04 (trialstep = 0.450E+00)
search vector abs. value= 0.312E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889889185E+04 -0.53885E-03 -0.53969E-01 1704 0.876E-01 0.182E-01
DAV: 2 -0.242890002179E+04 -0.11299E-02 -0.13452E-02 2022 0.125E-01 0.132E-01
DAV: 3 -0.242889991212E+04 0.10966E-03 -0.21888E-03 2256 0.423E-02 0.112E-01
DAV: 4 -0.242889977639E+04 0.13573E-03 -0.95085E-04 2220 0.240E-02 0.550E-02
DAV: 5 -0.242889978559E+04 -0.91982E-05 -0.50802E-04 2103 0.191E-02 0.511E-02
DAV: 6 -0.242889975264E+04 0.32952E-04 -0.21019E-04 2058 0.134E-02 0.127E-02
DAV: 7 -0.242889975413E+04 -0.14911E-05 -0.29987E-05 1482 0.613E-03
76 F= -.24288998E+04 E0= -.24289841E+04 d E =-.140045E-02
trial-energy change: -0.001400 1 .order -0.001391 -0.002087 -0.000695
step: 0.6745(harm= 0.6745) dis= 0.00576 next Energy= -2428.899918 (dE=-0.156E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889971198E+04 0.40657E-04 -0.13455E-01 1704 0.438E-01 0.926E-02
DAV: 2 -0.242889999897E+04 -0.28699E-03 -0.33785E-03 2022 0.631E-02 0.664E-02
DAV: 3 -0.242889997246E+04 0.26508E-04 -0.57053E-04 2256 0.215E-02 0.570E-02
DAV: 4 -0.242889993641E+04 0.36052E-04 -0.23899E-04 1725 0.122E-02 0.276E-02
DAV: 5 -0.242889993884E+04 -0.24292E-05 -0.12817E-04 1824 0.981E-03 0.257E-02
DAV: 6 -0.242889993018E+04 0.86544E-05 -0.52655E-05 1464 0.718E-03
77 F= -.24288999E+04 E0= -.24289846E+04 d E =-.157651E-02
curvature: -2.27 expect dE=-0.875E-02 dE for cont linesearch -0.590E-06
trial: gam= 0.80837 g(F)= 0.385E-02 g(S)= 0.000E+00 ort = 0.901E-04 (trialstep = 0.495E+00)
search vector abs. value= 0.244E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890038659E+04 -0.44776E-03 -0.49887E-01 1704 0.842E-01 0.177E-01
DAV: 2 -0.242890145033E+04 -0.10637E-02 -0.12661E-02 2040 0.121E-01 0.118E-01
DAV: 3 -0.242890132441E+04 0.12592E-03 -0.12658E-03 2112 0.370E-02 0.826E-02
DAV: 4 -0.242890123795E+04 0.86459E-04 -0.31920E-04 2067 0.187E-02 0.449E-02
DAV: 5 -0.242890123574E+04 0.22099E-05 -0.30117E-04 2067 0.178E-02 0.336E-02
DAV: 6 -0.242890122300E+04 0.12744E-04 -0.16424E-04 1842 0.102E-02 0.156E-02
DAV: 7 -0.242890122253E+04 0.46201E-06 -0.27436E-05 1122 0.473E-03
78 F= -.24289012E+04 E0= -.24289854E+04 d E =-.129235E-02
trial-energy change: -0.001292 1 .order -0.001293 -0.001943 -0.000643
step: 0.7396(harm= 0.7396) dis= 0.00561 next Energy= -2428.901382 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890117981E+04 0.43182E-04 -0.12233E-01 1704 0.417E-01 0.891E-02
DAV: 2 -0.242890144656E+04 -0.26674E-03 -0.31550E-03 2040 0.605E-02 0.595E-02
DAV: 3 -0.242890141454E+04 0.32022E-04 -0.31369E-04 2112 0.188E-02 0.417E-02
DAV: 4 -0.242890139182E+04 0.22717E-04 -0.73969E-05 1644 0.961E-03 0.222E-02
DAV: 5 -0.242890139011E+04 0.17129E-05 -0.66276E-05 1977 0.928E-03
79 F= -.24289014E+04 E0= -.24289852E+04 d E =-.145992E-02
curvature: -2.30 expect dE=-0.800E-02 dE for cont linesearch -0.302E-06
trial: gam= 0.90879 g(F)= 0.348E-02 g(S)= 0.000E+00 ort =-0.566E-04 (trialstep = 0.544E+00)
search vector abs. value= 0.235E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890180517E+04 -0.41335E-03 -0.55267E-01 1704 0.889E-01 0.182E-01
DAV: 2 -0.242890290568E+04 -0.11005E-02 -0.12962E-02 1959 0.123E-01 0.113E-01
DAV: 3 -0.242890281331E+04 0.92370E-04 -0.10045E-03 2112 0.344E-02 0.860E-02
DAV: 4 -0.242890271871E+04 0.94597E-04 -0.30888E-04 2085 0.204E-02 0.462E-02
DAV: 5 -0.242890270553E+04 0.13182E-04 -0.22221E-04 2031 0.188E-02 0.193E-02
DAV: 6 -0.242890270386E+04 0.16753E-05 -0.81934E-05 1842 0.893E-03
80 F= -.24289027E+04 E0= -.24289864E+04 d E =-.131375E-02
trial-energy change: -0.001314 1 .order -0.001282 -0.001863 -0.000702
step: 0.8725(harm= 0.8725) dis= 0.00602 next Energy= -2428.902884 (dE=-0.149E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890258724E+04 0.11829E-03 -0.20227E-01 1704 0.538E-01 0.113E-01
DAV: 2 -0.242890300016E+04 -0.41291E-03 -0.48260E-03 1959 0.751E-02 0.692E-02
DAV: 3 -0.242890296860E+04 0.31557E-04 -0.37294E-04 2112 0.218E-02 0.537E-02
DAV: 4 -0.242890293105E+04 0.37551E-04 -0.12037E-04 1932 0.133E-02 0.292E-02
DAV: 5 -0.242890293340E+04 -0.23531E-05 -0.16203E-04 2040 0.130E-02 0.311E-02
DAV: 6 -0.242890292351E+04 0.98963E-05 -0.10427E-04 1473 0.761E-03 0.987E-03
DAV: 7 -0.242890292389E+04 -0.37983E-06 -0.11506E-05 1077 0.347E-03
81 F= -.24289029E+04 E0= -.24289865E+04 d E =-.153378E-02
curvature: -3.00 expect dE=-0.133E-01 dE for cont linesearch -0.739E-08
trial: gam= 1.27296 g(F)= 0.444E-02 g(S)= 0.000E+00 ort = 0.762E-05 (trialstep = 0.337E+00)
search vector abs. value= 0.426E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890346154E+04 -0.53803E-03 -0.36994E-01 1704 0.728E-01 0.138E-01
DAV: 2 -0.242890418524E+04 -0.72370E-03 -0.83118E-03 1977 0.983E-02 0.784E-02
DAV: 3 -0.242890414368E+04 0.41557E-04 -0.31368E-04 2112 0.205E-02 0.594E-02
DAV: 4 -0.242890412973E+04 0.13947E-04 -0.35756E-04 2193 0.169E-02 0.516E-02
DAV: 5 -0.242890411293E+04 0.16807E-04 -0.31816E-04 2085 0.159E-02 0.295E-02
DAV: 6 -0.242890410548E+04 0.74426E-05 -0.11167E-04 1617 0.858E-03 0.104E-02
DAV: 7 -0.242890410541E+04 0.72701E-07 -0.13074E-05 1059 0.411E-03
82 F= -.24289041E+04 E0= -.24289879E+04 d E =-.118152E-02
trial-energy change: -0.001182 1 .order -0.001173 -0.001499 -0.000847
step: 0.7744(harm= 0.7744) dis= 0.00639 next Energy= -2428.904648 (dE=-0.172E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890359794E+04 0.50755E-03 -0.62453E-01 1704 0.946E-01 0.180E-01
DAV: 2 -0.242890482182E+04 -0.12239E-02 -0.14049E-02 1977 0.128E-01 0.102E-01
DAV: 3 -0.242890475289E+04 0.68934E-04 -0.54428E-04 2112 0.272E-02 0.780E-02
DAV: 4 -0.242890472480E+04 0.28090E-04 -0.59824E-04 2283 0.221E-02 0.660E-02
DAV: 5 -0.242890469898E+04 0.25813E-04 -0.53825E-04 2166 0.209E-02 0.396E-02
DAV: 6 -0.242890468490E+04 0.14087E-04 -0.19958E-04 1995 0.115E-02 0.140E-02
DAV: 7 -0.242890468468E+04 0.21793E-06 -0.23303E-05 1275 0.541E-03
83 F= -.24289047E+04 E0= -.24289887E+04 d E =-.176079E-02
curvature: -3.71 expect dE=-0.151E-01 dE for cont linesearch -0.178E-06
trial: gam= 0.90298 g(F)= 0.407E-02 g(S)= 0.000E+00 ort = 0.452E-04 (trialstep = 0.424E+00)
search vector abs. value= 0.389E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890495128E+04 -0.26638E-03 -0.55330E-01 1704 0.891E-01 0.174E-01
DAV: 2 -0.242890605584E+04 -0.11046E-02 -0.12681E-02 1959 0.121E-01 0.996E-02
DAV: 3 -0.242890601324E+04 0.42596E-04 -0.10090E-03 2292 0.265E-02 0.881E-02
DAV: 4 -0.242890595871E+04 0.54529E-04 -0.80238E-04 2346 0.206E-02 0.610E-02
DAV: 5 -0.242890593537E+04 0.23338E-04 -0.31239E-04 1986 0.185E-02 0.187E-02
DAV: 6 -0.242890593461E+04 0.76002E-06 -0.79771E-05 1824 0.918E-03
84 F= -.24289059E+04 E0= -.24289900E+04 d E =-.124993E-02
trial-energy change: -0.001250 1 .order -0.001224 -0.001744 -0.000704
step: 0.7113(harm= 0.7113) dis= 0.00577 next Energy= -2428.906147 (dE=-0.146E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890573119E+04 0.20418E-03 -0.25343E-01 1704 0.603E-01 0.120E-01
DAV: 2 -0.242890624550E+04 -0.51431E-03 -0.58822E-03 1950 0.824E-02 0.672E-02
DAV: 3 -0.242890622630E+04 0.19203E-04 -0.44319E-04 2274 0.181E-02 0.590E-02
DAV: 4 -0.242890620344E+04 0.22855E-04 -0.37342E-04 2040 0.141E-02 0.419E-02
DAV: 5 -0.242890619340E+04 0.10042E-04 -0.15513E-04 1968 0.130E-02 0.140E-02
DAV: 6 -0.242890619228E+04 0.11200E-05 -0.39860E-05 1428 0.660E-03
85 F= -.24289062E+04 E0= -.24289902E+04 d E =-.150760E-02
curvature: -3.37 expect dE=-0.145E-01 dE for cont linesearch -0.757E-07
trial: gam= 1.05632 g(F)= 0.431E-02 g(S)= 0.000E+00 ort = 0.296E-04 (trialstep = 0.392E+00)
search vector abs. value= 0.478E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890643785E+04 -0.24445E-03 -0.60951E-01 1704 0.933E-01 0.179E-01
DAV: 2 -0.242890763812E+04 -0.12003E-02 -0.13794E-02 1959 0.126E-01 0.104E-01
DAV: 3 -0.242890758892E+04 0.49198E-04 -0.10594E-03 2265 0.273E-02 0.903E-02
DAV: 4 -0.242890752623E+04 0.62694E-04 -0.80992E-04 2364 0.205E-02 0.619E-02
DAV: 5 -0.242890751126E+04 0.14970E-04 -0.40111E-04 2040 0.200E-02 0.327E-02
DAV: 6 -0.242890750000E+04 0.11264E-04 -0.11056E-04 2022 0.109E-02 0.124E-02
DAV: 7 -0.242890749894E+04 0.10545E-05 -0.14885E-05 1167 0.491E-03
86 F= -.24289075E+04 E0= -.24289915E+04 d E =-.130666E-02
trial-energy change: -0.001307 1 .order -0.001286 -0.001701 -0.000871
step: 0.8038(harm= 0.8038) dis= 0.00748 next Energy= -2428.907935 (dE=-0.174E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890678900E+04 0.71100E-03 -0.67121E-01 1704 0.979E-01 0.188E-01
DAV: 2 -0.242890811429E+04 -0.13253E-02 -0.15168E-02 1959 0.132E-01 0.108E-01
DAV: 3 -0.242890805719E+04 0.57103E-04 -0.10942E-03 2265 0.281E-02 0.932E-02
DAV: 4 -0.242890799230E+04 0.64889E-04 -0.87810E-04 2364 0.214E-02 0.655E-02
DAV: 5 -0.242890797300E+04 0.19299E-04 -0.44185E-04 2049 0.209E-02 0.340E-02
DAV: 6 -0.242890796094E+04 0.12053E-04 -0.11675E-04 2031 0.113E-02 0.129E-02
DAV: 7 -0.242890795973E+04 0.12131E-05 -0.16306E-05 1185 0.518E-03
87 F= -.24289080E+04 E0= -.24289920E+04 d E =-.176745E-02
curvature: -4.43 expect dE=-0.221E-01 dE for cont linesearch -0.254E-06
trial: gam= 1.15945 g(F)= 0.499E-02 g(S)= 0.000E+00 ort =-0.523E-04 (trialstep = 0.328E+00)
search vector abs. value= 0.691E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890821762E+04 -0.25668E-03 -0.62160E-01 1704 0.944E-01 0.177E-01
DAV: 2 -0.242890943149E+04 -0.12139E-02 -0.13903E-02 1950 0.127E-01 0.105E-01
DAV: 3 -0.242890937597E+04 0.55518E-04 -0.91373E-04 2157 0.306E-02 0.890E-02
DAV: 4 -0.242890930432E+04 0.71656E-04 -0.61933E-04 2166 0.212E-02 0.569E-02
DAV: 5 -0.242890930532E+04 -0.10068E-05 -0.45407E-04 2040 0.205E-02 0.454E-02
DAV: 6 -0.242890928070E+04 0.24627E-04 -0.19401E-04 2040 0.127E-02 0.136E-02
DAV: 7 -0.242890928095E+04 -0.25285E-06 -0.25457E-05 1293 0.530E-03
88 F= -.24289093E+04 E0= -.24289934E+04 d E =-.132122E-02
trial-energy change: -0.001321 1 .order -0.001301 -0.001619 -0.000983
step: 0.8359(harm= 0.8359) dis= 0.00904 next Energy= -2428.910022 (dE=-0.206E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890750928E+04 0.17714E-02 -0.14889E+00 1704 0.146E+00 0.273E-01
DAV: 2 -0.242891040971E+04 -0.29004E-02 -0.33213E-02 1941 0.197E-01 0.161E-01
DAV: 3 -0.242891027717E+04 0.13254E-03 -0.20039E-03 2139 0.468E-02 0.137E-01
DAV: 4 -0.242891011068E+04 0.16649E-03 -0.14844E-03 2148 0.327E-02 0.888E-02
DAV: 5 -0.242891010850E+04 0.21761E-05 -0.10956E-03 2058 0.320E-02 0.709E-02
DAV: 6 -0.242891004911E+04 0.59396E-04 -0.47137E-04 2085 0.196E-02 0.214E-02
DAV: 7 -0.242891004964E+04 -0.53413E-06 -0.63477E-05 1806 0.835E-03
89 F= -.24289100E+04 E0= -.24289942E+04 d E =-.208991E-02
curvature: -5.85 expect dE=-0.300E-01 dE for cont linesearch -0.202E-06
trial: gam= 1.01572 g(F)= 0.513E-02 g(S)= 0.000E+00 ort =-0.488E-04 (trialstep = 0.389E+00)
search vector abs. value= 0.763E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890986144E+04 0.18766E-03 -0.95330E-01 1704 0.117E+00 0.214E-01
DAV: 2 -0.242891170716E+04 -0.18457E-02 -0.21090E-02 1950 0.158E-01 0.126E-01
DAV: 3 -0.242891161177E+04 0.95388E-04 -0.95418E-04 2112 0.337E-02 0.986E-02
DAV: 4 -0.242891154093E+04 0.70845E-04 -0.75025E-04 2112 0.259E-02 0.718E-02
DAV: 5 -0.242891152865E+04 0.12278E-04 -0.67930E-04 2067 0.256E-02 0.524E-02
DAV: 6 -0.242891149954E+04 0.29113E-04 -0.28648E-04 2058 0.145E-02 0.179E-02
DAV: 7 -0.242891149884E+04 0.69727E-06 -0.35025E-05 1419 0.617E-03
90 F= -.24289115E+04 E0= -.24289954E+04 d E =-.144920E-02
trial-energy change: -0.001449 1 .order -0.001439 -0.001977 -0.000900
step: 0.7143(harm= 0.7143) dis= 0.00743 next Energy= -2428.911865 (dE=-0.182E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891076099E+04 0.73855E-03 -0.66710E-01 1704 0.981E-01 0.180E-01
DAV: 2 -0.242891205608E+04 -0.12951E-02 -0.14783E-02 1950 0.132E-01 0.105E-01
DAV: 3 -0.242891198858E+04 0.67499E-04 -0.66315E-04 2112 0.282E-02 0.823E-02
DAV: 4 -0.242891193846E+04 0.50127E-04 -0.51383E-04 2121 0.219E-02 0.600E-02
DAV: 5 -0.242891192894E+04 0.95136E-05 -0.47582E-04 2049 0.215E-02 0.439E-02
DAV: 6 -0.242891190853E+04 0.20416E-04 -0.20138E-04 2040 0.122E-02 0.151E-02
DAV: 7 -0.242891190790E+04 0.63141E-06 -0.24647E-05 1284 0.525E-03
91 F= -.24289119E+04 E0= -.24289956E+04 d E =-.185825E-02
curvature: -5.36 expect dE=-0.236E-01 dE for cont linesearch -0.117E-05
trial: gam= 0.79604 g(F)= 0.441E-02 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.454E+00)
search vector abs. value= 0.530E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891182717E+04 0.81355E-04 -0.89931E-01 1704 0.114E+00 0.215E-01
DAV: 2 -0.242891359979E+04 -0.17726E-02 -0.20530E-02 1968 0.155E-01 0.134E-01
DAV: 3 -0.242891353179E+04 0.68003E-04 -0.21947E-03 2319 0.359E-02 0.121E-01
DAV: 4 -0.242891339675E+04 0.13504E-03 -0.12271E-03 2328 0.258E-02 0.709E-02
DAV: 5 -0.242891339700E+04 -0.24862E-06 -0.54638E-04 2049 0.247E-02 0.470E-02
DAV: 6 -0.242891336662E+04 0.30384E-04 -0.18935E-04 2094 0.147E-02 0.151E-02
DAV: 7 -0.242891336626E+04 0.35290E-06 -0.27406E-05 1428 0.620E-03
92 F= -.24289134E+04 E0= -.24289970E+04 d E =-.145837E-02
trial-energy change: -0.001458 1 .order -0.001437 -0.002047 -0.000828
step: 0.7623(harm= 0.7623) dis= 0.00623 next Energy= -2428.913626 (dE=-0.172E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891294003E+04 0.42658E-03 -0.41444E-01 1704 0.776E-01 0.147E-01
DAV: 2 -0.242891376335E+04 -0.82332E-03 -0.94802E-03 1968 0.105E-01 0.905E-02
DAV: 3 -0.242891373098E+04 0.32377E-04 -0.93251E-04 2319 0.241E-02 0.815E-02
DAV: 4 -0.242891367151E+04 0.59470E-04 -0.57156E-04 2301 0.176E-02 0.486E-02
DAV: 5 -0.242891367145E+04 0.56156E-07 -0.26295E-04 2031 0.170E-02 0.330E-02
DAV: 6 -0.242891365625E+04 0.15205E-04 -0.87376E-05 1797 0.102E-02 0.102E-02
DAV: 7 -0.242891365613E+04 0.11588E-06 -0.13664E-05 1140 0.441E-03
93 F= -.24289137E+04 E0= -.24289973E+04 d E =-.174823E-02
curvature: -4.48 expect dE=-0.177E-01 dE for cont linesearch -0.424E-07
trial: gam= 0.94321 g(F)= 0.396E-02 g(S)= 0.000E+00 ort = 0.224E-04 (trialstep = 0.516E+00)
search vector abs. value= 0.511E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891321186E+04 0.44439E-03 -0.10845E+00 1704 0.126E+00 0.239E-01
DAV: 2 -0.242891528323E+04 -0.20714E-02 -0.23890E-02 1959 0.170E-01 0.134E-01
DAV: 3 -0.242891514682E+04 0.13640E-03 -0.87192E-04 2103 0.361E-02 0.969E-02
DAV: 4 -0.242891508627E+04 0.60558E-04 -0.56724E-04 2139 0.278E-02 0.732E-02
DAV: 5 -0.242891505907E+04 0.27196E-04 -0.67784E-04 2175 0.267E-02 0.520E-02
DAV: 6 -0.242891503503E+04 0.24036E-04 -0.38219E-04 2148 0.146E-02 0.217E-02
DAV: 7 -0.242891503347E+04 0.15673E-05 -0.39654E-05 1428 0.643E-03
94 F= -.24289150E+04 E0= -.24289988E+04 d E =-.137734E-02
trial-energy change: -0.001377 1 .order -0.001360 -0.002054 -0.000667
step: 0.7634(harm= 0.7634) dis= 0.00514 next Energy= -2428.915177 (dE=-0.152E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891476413E+04 0.27090E-03 -0.25061E-01 1704 0.606E-01 0.117E-01
DAV: 2 -0.242891525566E+04 -0.49153E-03 -0.56290E-03 1959 0.823E-02 0.645E-02
DAV: 3 -0.242891522456E+04 0.31106E-04 -0.19427E-04 2103 0.172E-02 0.459E-02
DAV: 4 -0.242891521169E+04 0.12864E-04 -0.11270E-04 1995 0.132E-02 0.337E-02
DAV: 5 -0.242891520389E+04 0.78087E-05 -0.10400E-04 1995 0.126E-02 0.189E-02
DAV: 6 -0.242891520030E+04 0.35807E-05 -0.57353E-05 1338 0.660E-03
95 F= -.24289152E+04 E0= -.24289990E+04 d E =-.154417E-02
curvature: -4.90 expect dE=-0.199E-01 dE for cont linesearch -0.613E-09
trial: gam= 1.03100 g(F)= 0.407E-02 g(S)= 0.000E+00 ort = 0.253E-05 (trialstep = 0.495E+00)
search vector abs. value= 0.584E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891476376E+04 0.44012E-03 -0.11350E+00 1704 0.129E+00 0.235E-01
DAV: 2 -0.242891694337E+04 -0.21796E-02 -0.24971E-02 1950 0.173E-01 0.148E-01
DAV: 3 -0.242891687496E+04 0.68413E-04 -0.22164E-03 2319 0.425E-02 0.141E-01
DAV: 4 -0.242891669929E+04 0.17567E-03 -0.18043E-03 2328 0.301E-02 0.814E-02
DAV: 5 -0.242891668393E+04 0.15361E-04 -0.71087E-04 2049 0.283E-02 0.412E-02
DAV: 6 -0.242891666482E+04 0.19107E-04 -0.21510E-04 2103 0.147E-02 0.182E-02
DAV: 7 -0.242891666246E+04 0.23622E-05 -0.23924E-05 1320 0.616E-03
96 F= -.24289167E+04 E0= -.24290003E+04 d E =-.146215E-02
trial-energy change: -0.001462 1 .order -0.001428 -0.002013 -0.000842
step: 0.8505(harm= 0.8505) dis= 0.00586 next Energy= -2428.916931 (dE=-0.173E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891598804E+04 0.67678E-03 -0.58810E-01 1704 0.928E-01 0.170E-01
DAV: 2 -0.242891713321E+04 -0.11452E-02 -0.12993E-02 1950 0.125E-01 0.105E-01
DAV: 3 -0.242891709593E+04 0.37280E-04 -0.10216E-03 2301 0.300E-02 0.979E-02
DAV: 4 -0.242891701174E+04 0.84188E-04 -0.86706E-04 2319 0.219E-02 0.592E-02
DAV: 5 -0.242891700585E+04 0.58955E-05 -0.39238E-04 2121 0.206E-02 0.341E-02
DAV: 6 -0.242891699220E+04 0.13650E-04 -0.11811E-04 1986 0.108E-02 0.132E-02
DAV: 7 -0.242891699102E+04 0.11711E-05 -0.13910E-05 1104 0.476E-03
97 F= -.24289170E+04 E0= -.24290006E+04 d E =-.179072E-02
curvature: -6.10 expect dE=-0.313E-01 dE for cont linesearch -0.387E-07
trial: gam= 1.24418 g(F)= 0.512E-02 g(S)= 0.000E+00 ort = 0.192E-04 (trialstep = 0.346E+00)
search vector abs. value= 0.956E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891692938E+04 0.62816E-04 -0.88517E-01 1704 0.114E+00 0.206E-01
DAV: 2 -0.242891857855E+04 -0.16492E-02 -0.18892E-02 1932 0.150E-01 0.117E-01
DAV: 3 -0.242891846947E+04 0.10909E-03 -0.53467E-04 2103 0.261E-02 0.821E-02
DAV: 4 -0.242891849628E+04 -0.26810E-04 -0.11432E-03 2445 0.262E-02 0.990E-02
DAV: 5 -0.242891840275E+04 0.93529E-04 -0.91459E-04 2301 0.235E-02 0.284E-02
DAV: 6 -0.242891840657E+04 -0.38269E-05 -0.11301E-04 1986 0.110E-02 0.156E-02
DAV: 7 -0.242891840436E+04 0.22103E-05 -0.14942E-05 1104 0.544E-03
98 F= -.24289184E+04 E0= -.24290017E+04 d E =-.141334E-02
trial-energy change: -0.001413 1 .order -0.001399 -0.001778 -0.001020
step: 0.8110(harm= 0.8110) dis= 0.00747 next Energy= -2428.919076 (dE=-0.209E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891646410E+04 0.19425E-02 -0.16014E+00 1704 0.153E+00 0.278E-01
DAV: 2 -0.242891944359E+04 -0.29795E-02 -0.34128E-02 1932 0.202E-01 0.156E-01
DAV: 3 -0.242891924142E+04 0.20216E-03 -0.85700E-04 2103 0.341E-02 0.107E-01
DAV: 4 -0.242891930905E+04 -0.67627E-04 -0.20642E-03 2409 0.355E-02 0.136E-01
DAV: 5 -0.242891912410E+04 0.18495E-03 -0.17282E-03 2328 0.308E-02 0.372E-02
DAV: 6 -0.242891913481E+04 -0.10707E-04 -0.17355E-04 1986 0.141E-02 0.215E-02
DAV: 7 -0.242891913012E+04 0.46855E-05 -0.26714E-05 1446 0.723E-03
99 F= -.24289191E+04 E0= -.24290020E+04 d E =-.213910E-02
curvature: -7.54 expect dE=-0.411E-01 dE for cont linesearch -0.690E-06
trial: gam= 1.07874 g(F)= 0.545E-02 g(S)= 0.000E+00 ort = 0.935E-04 (trialstep = 0.359E+00)
search vector abs. value= 0.117E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891867230E+04 0.46251E-03 -0.11719E+00 1704 0.131E+00 0.237E-01
DAV: 2 -0.242892088188E+04 -0.22096E-02 -0.25226E-02 1914 0.174E-01 0.137E-01
DAV: 3 -0.242892075695E+04 0.12493E-03 -0.91877E-04 2193 0.328E-02 0.102E-01
DAV: 4 -0.242892074043E+04 0.16522E-04 -0.13344E-03 2409 0.303E-02 0.102E-01
DAV: 5 -0.242892065415E+04 0.86285E-04 -0.10518E-03 2193 0.281E-02 0.369E-02
DAV: 6 -0.242892064926E+04 0.48862E-05 -0.19644E-04 2004 0.134E-02 0.190E-02
DAV: 7 -0.242892064615E+04 0.31061E-05 -0.22968E-05 1239 0.651E-03
100 F= -.24289206E+04 E0= -.24290033E+04 d E =-.151603E-02
trial-energy change: -0.001516 1 .order -0.001501 -0.001994 -0.001008
step: 0.7258(harm= 0.7258) dis= 0.00748 next Energy= -2428.921146 (dE=-0.202E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891910088E+04 0.15484E-02 -0.12256E+00 1704 0.134E+00 0.243E-01
DAV: 2 -0.242892141544E+04 -0.23146E-02 -0.26414E-02 1923 0.178E-01 0.141E-01
DAV: 3 -0.242892128623E+04 0.12920E-03 -0.96239E-04 2175 0.344E-02 0.106E-01
DAV: 4 -0.242892125025E+04 0.35986E-04 -0.12091E-03 2346 0.309E-02 0.972E-02
DAV: 5 -0.242892118144E+04 0.68810E-04 -0.10797E-03 2139 0.290E-02 0.456E-02
DAV: 6 -0.242892116559E+04 0.15852E-04 -0.24390E-04 2004 0.142E-02 0.199E-02
DAV: 7 -0.242892116274E+04 0.28460E-05 -0.27094E-05 1392 0.679E-03
101 F= -.24289212E+04 E0= -.24290036E+04 d E =-.203262E-02
curvature: -7.64 expect dE=-0.436E-01 dE for cont linesearch -0.171E-06
trial: gam= 1.04535 g(F)= 0.571E-02 g(S)= 0.000E+00 ort =-0.512E-04 (trialstep = 0.379E+00)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892032860E+04 0.83699E-03 -0.14992E+00 1704 0.148E+00 0.269E-01
DAV: 2 -0.242892314975E+04 -0.28212E-02 -0.32584E-02 1932 0.197E-01 0.164E-01
DAV: 3 -0.242892304847E+04 0.10128E-03 -0.28243E-03 2274 0.432E-02 0.153E-01
DAV: 4 -0.242892287330E+04 0.17517E-03 -0.24790E-03 2337 0.321E-02 0.958E-02
DAV: 5 -0.242892282446E+04 0.48841E-04 -0.73442E-04 2049 0.312E-02 0.347E-02
DAV: 6 -0.242892281773E+04 0.67242E-05 -0.19956E-04 2049 0.159E-02 0.206E-02
DAV: 7 -0.242892281345E+04 0.42778E-05 -0.26772E-05 1266 0.639E-03
102 F= -.24289228E+04 E0= -.24290053E+04 d E =-.165071E-02
trial-energy change: -0.001651 1 .order -0.001627 -0.002142 -0.001113
step: 0.7891(harm= 0.7891) dis= 0.00913 next Energy= -2428.923393 (dE=-0.223E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892054956E+04 0.22682E-02 -0.17566E+00 1704 0.160E+00 0.291E-01
DAV: 2 -0.242892385180E+04 -0.33022E-02 -0.38106E-02 1932 0.213E-01 0.176E-01
DAV: 3 -0.242892372622E+04 0.12559E-03 -0.31296E-03 2265 0.458E-02 0.163E-01
DAV: 4 -0.242892353728E+04 0.18894E-03 -0.29341E-03 2319 0.346E-02 0.105E-01
DAV: 5 -0.242892346930E+04 0.67979E-04 -0.83306E-04 2049 0.343E-02 0.376E-02
DAV: 6 -0.242892346279E+04 0.65047E-05 -0.22519E-04 2049 0.173E-02 0.230E-02
DAV: 7 -0.242892345687E+04 0.59216E-05 -0.33231E-05 1392 0.708E-03
103 F= -.24289235E+04 E0= -.24290061E+04 d E =-.229413E-02
curvature: -9.31 expect dE=-0.589E-01 dE for cont linesearch -0.153E-06
trial: gam= 1.04427 g(F)= 0.632E-02 g(S)= 0.000E+00 ort =-0.468E-04 (trialstep = 0.405E+00)
search vector abs. value= 0.152E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892215894E+04 0.13039E-02 -0.19324E+00 1704 0.168E+00 0.304E-01
DAV: 2 -0.242892576795E+04 -0.36090E-02 -0.41121E-02 1923 0.221E-01 0.175E-01
DAV: 3 -0.242892557466E+04 0.19330E-03 -0.16450E-03 2202 0.424E-02 0.139E-01
DAV: 4 -0.242892552640E+04 0.48258E-04 -0.27353E-03 2382 0.375E-02 0.125E-01
DAV: 5 -0.242892538391E+04 0.14249E-03 -0.12339E-03 2103 0.357E-02 0.352E-02
DAV: 6 -0.242892539166E+04 -0.77508E-05 -0.22069E-04 2031 0.159E-02 0.242E-02
DAV: 7 -0.242892538485E+04 0.68103E-05 -0.26902E-05 1419 0.738E-03
104 F= -.24289254E+04 E0= -.24290079E+04 d E =-.192797E-02
trial-energy change: -0.001928 1 .order -0.001886 -0.002543 -0.001228
step: 0.6901(harm= 0.7838) dis= 0.00892 next Energy= -2428.925831 (dE=-0.237E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892434294E+04 0.10487E-02 -0.95374E-01 1704 0.118E+00 0.215E-01
DAV: 2 -0.242892613862E+04 -0.17957E-02 -0.20382E-02 1932 0.156E-01 0.123E-01
DAV: 3 -0.242892604303E+04 0.95588E-04 -0.75882E-04 2184 0.301E-02 0.963E-02
DAV: 4 -0.242892601974E+04 0.23291E-04 -0.12306E-03 2364 0.266E-02 0.873E-02
DAV: 5 -0.242892595352E+04 0.66222E-04 -0.68313E-04 2130 0.258E-02 0.305E-02
DAV: 6 -0.242892595230E+04 0.12139E-05 -0.13239E-04 2022 0.118E-02 0.172E-02
DAV: 7 -0.242892594859E+04 0.37179E-05 -0.14107E-05 1122 0.561E-03
105 F= -.24289259E+04 E0= -.24290083E+04 d E =-.249171E-02
curvature: -8.89 expect dE=-0.442E-01 dE for cont linesearch -0.357E-04
trial: gam= 0.68870 g(F)= 0.498E-02 g(S)= 0.000E+00 ort = 0.781E-03 (trialstep = 0.462E+00)
search vector abs. value= 0.780E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892556196E+04 0.39035E-03 -0.13395E+00 1704 0.140E+00 0.261E-01
DAV: 2 -0.242892815163E+04 -0.25897E-02 -0.30337E-02 1950 0.189E-01 0.169E-01
DAV: 3 -0.242892804628E+04 0.10535E-03 -0.35778E-03 2283 0.474E-02 0.153E-01
DAV: 4 -0.242892781860E+04 0.22768E-03 -0.18587E-03 2283 0.317E-02 0.852E-02
DAV: 5 -0.242892781496E+04 0.36353E-05 -0.80854E-04 2067 0.307E-02 0.554E-02
DAV: 6 -0.242892777421E+04 0.40752E-04 -0.28484E-04 2085 0.187E-02 0.205E-02
DAV: 7 -0.242892777196E+04 0.22475E-05 -0.44448E-05 1626 0.766E-03
106 F= -.24289278E+04 E0= -.24290103E+04 d E =-.182338E-02
trial-energy change: -0.001823 1 .order -0.001819 -0.002549 -0.001089
step: 0.8075(harm= 0.8075) dis= 0.00778 next Energy= -2428.928174 (dE=-0.223E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892693864E+04 0.83557E-03 -0.74722E-01 1704 0.104E+00 0.196E-01
DAV: 2 -0.242892839185E+04 -0.14532E-02 -0.16985E-02 1959 0.142E-01 0.125E-01
DAV: 3 -0.242892833234E+04 0.59515E-04 -0.18597E-03 2283 0.352E-02 0.113E-01
DAV: 4 -0.242892820911E+04 0.12322E-03 -0.10451E-03 2310 0.238E-02 0.642E-02
DAV: 5 -0.242892820464E+04 0.44782E-05 -0.45762E-04 2076 0.235E-02 0.424E-02
DAV: 6 -0.242892818002E+04 0.24615E-04 -0.16137E-04 2076 0.143E-02 0.156E-02
DAV: 7 -0.242892817835E+04 0.16687E-05 -0.25808E-05 1374 0.613E-03
107 F= -.24289282E+04 E0= -.24290109E+04 d E =-.222976E-02
curvature: -5.71 expect dE=-0.373E-01 dE for cont linesearch -0.169E-06
trial: gam= 1.50474 g(F)= 0.653E-02 g(S)= 0.000E+00 ort =-0.481E-04 (trialstep = 0.226E+00)
search vector abs. value= 0.183E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892822818E+04 -0.48160E-04 -0.74815E-01 1704 0.104E+00 0.186E-01
DAV: 2 -0.242892963559E+04 -0.14074E-02 -0.15956E-02 1923 0.138E-01 0.111E-01
DAV: 3 -0.242892956404E+04 0.71554E-04 -0.67253E-04 2139 0.276E-02 0.868E-02
DAV: 4 -0.242892950978E+04 0.54256E-04 -0.54761E-04 2202 0.209E-02 0.625E-02
DAV: 5 -0.242892949557E+04 0.14206E-04 -0.49672E-04 2112 0.217E-02 0.394E-02
DAV: 6 -0.242892947877E+04 0.16802E-04 -0.15945E-04 1986 0.116E-02 0.145E-02
DAV: 7 -0.242892947817E+04 0.60728E-06 -0.15174E-05 1086 0.498E-03
108 F= -.24289295E+04 E0= -.24290124E+04 d E =-.129981E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001300 1 .order -0.001285 -0.001461 -0.001109
step: 0.9059(harm= 0.9393) dis= 0.01400 next Energy= -2428.931209 (dE=-0.303E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892027712E+04 0.92017E-02 -0.67283E+00 1704 0.313E+00 0.555E-01
DAV: 2 -0.242893283217E+04 -0.12555E-01 -0.14265E-01 1923 0.412E-01 0.331E-01
DAV: 3 -0.242893216222E+04 0.66995E-03 -0.55537E-03 2130 0.814E-02 0.256E-01
DAV: 4 -0.242893169817E+04 0.46405E-03 -0.44991E-03 2211 0.625E-02 0.186E-01
DAV: 5 -0.242893150088E+04 0.19729E-03 -0.41346E-03 2094 0.645E-02 0.101E-01
DAV: 6 -0.242893140523E+04 0.95643E-04 -0.11755E-03 2022 0.325E-02 0.431E-02
DAV: 7 -0.242893139476E+04 0.10475E-04 -0.12044E-04 1932 0.144E-02 0.280E-02
DAV: 8 -0.242893138821E+04 0.65522E-05 -0.79432E-05 1950 0.113E-02
109 F= -.24289314E+04 E0= -.24290147E+04 d E =-.320986E-02
curvature: -13.29 expect dE=-0.125E+00 dE for cont linesearch -0.535E-04
trial: gam= 1.13258 g(F)= 0.943E-02 g(S)= 0.000E+00 ort = 0.858E-03 (trialstep = 0.269E+00)
search vector abs. value= 0.246E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893115930E+04 0.23546E-03 -0.14356E+00 1704 0.145E+00 0.258E-01
DAV: 2 -0.242893390321E+04 -0.27439E-02 -0.31222E-02 1914 0.192E-01 0.157E-01
DAV: 3 -0.242893379500E+04 0.10821E-03 -0.22566E-03 2283 0.410E-02 0.141E-01
DAV: 4 -0.242893365202E+04 0.14297E-03 -0.22167E-03 2346 0.314E-02 0.940E-02
DAV: 5 -0.242893359423E+04 0.57789E-04 -0.76190E-04 2049 0.309E-02 0.297E-02
DAV: 6 -0.242893359177E+04 0.24643E-05 -0.21673E-04 2022 0.146E-02 0.177E-02
DAV: 7 -0.242893358825E+04 0.35166E-05 -0.18847E-05 1185 0.622E-03
110 F= -.24289336E+04 E0= -.24290168E+04 d E =-.220005E-02
trial-energy change: -0.002200 1 .order -0.002245 -0.002803 -0.001688
step: 0.6773(harm= 0.6773) dis= 0.01224 next Energy= -2428.934911 (dE=-0.352E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892951062E+04 0.40811E-02 -0.32913E+00 1704 0.219E+00 0.391E-01
DAV: 2 -0.242893577956E+04 -0.62689E-02 -0.71587E-02 1914 0.290E-01 0.238E-01
DAV: 3 -0.242893553408E+04 0.24547E-03 -0.53368E-03 2292 0.623E-02 0.221E-01
DAV: 4 -0.242893518031E+04 0.35377E-03 -0.54682E-03 2328 0.473E-02 0.142E-01
DAV: 5 -0.242893504125E+04 0.13906E-03 -0.16311E-03 2040 0.472E-02 0.437E-02
DAV: 6 -0.242893503938E+04 0.18765E-05 -0.44444E-04 2013 0.222E-02 0.284E-02
DAV: 7 -0.242893503118E+04 0.81928E-05 -0.48590E-05 1878 0.944E-03
111 F= -.24289350E+04 E0= -.24290179E+04 d E =-.364298E-02
curvature: -8.01 expect dE=-0.630E-01 dE for cont linesearch -0.160E-04
trial: gam= 0.86750 g(F)= 0.786E-02 g(S)= 0.000E+00 ort = 0.701E-03 (trialstep = 0.351E+00)
search vector abs. value= 0.194E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893405603E+04 0.98335E-03 -0.19173E+00 1704 0.167E+00 0.301E-01
DAV: 2 -0.242893773205E+04 -0.36760E-02 -0.41565E-02 1914 0.222E-01 0.173E-01
DAV: 3 -0.242893753628E+04 0.19577E-03 -0.14997E-03 2130 0.407E-02 0.132E-01
DAV: 4 -0.242893747708E+04 0.59202E-04 -0.19870E-03 2346 0.343E-02 0.114E-01
DAV: 5 -0.242893738316E+04 0.93922E-04 -0.13047E-03 2202 0.340E-02 0.529E-02
DAV: 6 -0.242893736228E+04 0.20872E-04 -0.29639E-04 2031 0.173E-02 0.233E-02
DAV: 7 -0.242893735823E+04 0.40536E-05 -0.38977E-05 1554 0.823E-03
112 F= -.24289374E+04 E0= -.24290202E+04 d E =-.232705E-02
trial-energy change: -0.002327 1 .order -0.002324 -0.002973 -0.001675
step: 0.8041(harm= 0.8041) dis= 0.01325 next Energy= -2428.938437 (dE=-0.341E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893298328E+04 0.43790E-02 -0.31947E+00 1704 0.216E+00 0.386E-01
DAV: 2 -0.242893906566E+04 -0.60824E-02 -0.68992E-02 1914 0.286E-01 0.221E-01
DAV: 3 -0.242893872486E+04 0.34080E-03 -0.25002E-03 2139 0.513E-02 0.170E-01
DAV: 4 -0.242893867699E+04 0.47877E-04 -0.41555E-03 2382 0.454E-02 0.159E-01
DAV: 5 -0.242893844434E+04 0.23265E-03 -0.20725E-03 2202 0.444E-02 0.528E-02
DAV: 6 -0.242893844236E+04 0.19752E-05 -0.37200E-04 2031 0.213E-02 0.307E-02
DAV: 7 -0.242893843211E+04 0.10256E-04 -0.57296E-05 1833 0.102E-02 0.189E-02
DAV: 8 -0.242893842892E+04 0.31829E-05 -0.29516E-05 1626 0.735E-03
113 F= -.24289384E+04 E0= -.24290215E+04 d E =-.339774E-02
curvature: -9.22 expect dE=-0.894E-01 dE for cont linesearch -0.377E-06
trial: gam= 1.30595 g(F)= 0.970E-02 g(S)= 0.000E+00 ort = 0.891E-04 (trialstep = 0.251E+00)
search vector abs. value= 0.341E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893742593E+04 0.10062E-02 -0.17713E+00 1704 0.161E+00 0.280E-01
DAV: 2 -0.242894077500E+04 -0.33491E-02 -0.37911E-02 1905 0.212E-01 0.158E-01
DAV: 3 -0.242894054595E+04 0.22905E-03 -0.63671E-04 2076 0.322E-02 0.101E-01
DAV: 4 -0.242894051381E+04 0.32138E-04 -0.10800E-03 2184 0.390E-02 0.770E-02
DAV: 5 -0.242894046417E+04 0.49646E-04 -0.89931E-04 2274 0.245E-02 0.394E-02
DAV: 6 -0.242894045484E+04 0.93329E-05 -0.13847E-04 1788 0.105E-02 0.202E-02
DAV: 7 -0.242894045228E+04 0.25549E-05 -0.24850E-05 1176 0.639E-03
114 F= -.24289405E+04 E0= -.24290236E+04 d E =-.202336E-02
trial-energy change: -0.002023 1 .order -0.002045 -0.002467 -0.001622
step: 0.7346(harm= 0.7346) dis= 0.01616 next Energy= -2428.942033 (dE=-0.360E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893104690E+04 0.94079E-02 -0.65442E+00 1704 0.309E+00 0.539E-01
DAV: 2 -0.242894341770E+04 -0.12371E-01 -0.14011E-01 1914 0.407E-01 0.304E-01
DAV: 3 -0.242894255506E+04 0.86264E-03 -0.22415E-03 2076 0.620E-02 0.193E-01
DAV: 4 -0.242894240468E+04 0.15038E-03 -0.31299E-03 2130 0.757E-02 0.127E-01
DAV: 5 -0.242894223153E+04 0.17315E-03 -0.19415E-03 2121 0.457E-02 0.616E-02
DAV: 6 -0.242894220495E+04 0.26579E-04 -0.35275E-04 1977 0.187E-02 0.395E-02
DAV: 7 -0.242894219467E+04 0.10284E-04 -0.10299E-04 1950 0.118E-02 0.255E-02
DAV: 8 -0.242894218886E+04 0.58100E-05 -0.55067E-05 1563 0.883E-03
115 F= -.24289422E+04 E0= -.24290252E+04 d E =-.375993E-02
curvature: -12.77 expect dE=-0.132E+00 dE for cont linesearch -0.233E-04
trial: gam= 0.86327 g(F)= 0.103E-01 g(S)= 0.000E+00 ort = 0.788E-03 (trialstep = 0.348E+00)
search vector abs. value= 0.266E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894054602E+04 0.16486E-02 -0.26298E+00 1704 0.196E+00 0.345E-01
DAV: 2 -0.242894557912E+04 -0.50331E-02 -0.56885E-02 1923 0.260E-01 0.199E-01
DAV: 3 -0.242894530868E+04 0.27044E-03 -0.22574E-03 2202 0.467E-02 0.157E-01
DAV: 4 -0.242894525899E+04 0.49689E-04 -0.38242E-03 2409 0.416E-02 0.145E-01
DAV: 5 -0.242894503860E+04 0.22040E-03 -0.14267E-03 2112 0.403E-02 0.291E-02
DAV: 6 -0.242894506057E+04 -0.21975E-04 -0.27937E-04 1977 0.178E-02 0.233E-02
DAV: 7 -0.242894505581E+04 0.47631E-05 -0.29142E-05 1473 0.746E-03
116 F= -.24289451E+04 E0= -.24290281E+04 d E =-.286695E-02
trial-energy change: -0.002867 1 .order -0.002914 -0.003826 -0.002002
step: 1.0906(harm= 0.7299) dis= 0.02152 next Energy= -2428.946733 (dE=-0.454E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242892478289E+04 0.20278E-01 -0.11972E+01 1704 0.418E+00 0.736E-01
DAV: 2 -0.242894769591E+04 -0.22913E-01 -0.25962E-01 1923 0.556E-01 0.427E-01
DAV: 3 -0.242894641955E+04 0.12764E-02 -0.10173E-02 2211 0.999E-02 0.339E-01
DAV: 4 -0.242894616813E+04 0.25141E-03 -0.18755E-02 2436 0.881E-02 0.299E-01
DAV: 5 -0.242894519927E+04 0.96886E-03 -0.54693E-03 2121 0.845E-02 0.738E-02
DAV: 6 -0.242894527285E+04 -0.73573E-04 -0.12923E-03 1986 0.385E-02 0.519E-02
DAV: 7 -0.242894525648E+04 0.16366E-04 -0.14161E-04 2031 0.158E-02 0.345E-02
DAV: 8 -0.242894524654E+04 0.99396E-05 -0.63721E-05 2013 0.105E-02
117 F= -.24289452E+04 E0= -.24290282E+04 d E =-.305768E-02
curvature: -0.95 expect dE=-0.242E-01 dE for cont linesearch -0.937E-04
ZBRENT: interpolating
opt : 0.7407 next Energy= -2428.946143 (dE=-0.395E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894177945E+04 0.34770E-02 -0.26555E+00 1704 0.197E+00 0.341E-01
DAV: 2 -0.242894674715E+04 -0.49677E-02 -0.56692E-02 1923 0.260E-01 0.202E-01
DAV: 3 -0.242894645612E+04 0.29103E-03 -0.25574E-03 2202 0.468E-02 0.158E-01
DAV: 4 -0.242894637540E+04 0.80724E-04 -0.32307E-03 2445 0.416E-02 0.148E-01
DAV: 5 -0.242894616703E+04 0.20836E-03 -0.18562E-03 2175 0.412E-02 0.330E-02
DAV: 6 -0.242894618847E+04 -0.21433E-04 -0.27178E-04 1968 0.181E-02 0.272E-02
DAV: 7 -0.242894618095E+04 0.75202E-05 -0.30101E-05 1455 0.739E-03
118 F= -.24289462E+04 E0= -.24290290E+04 d E =-.399209E-02
curvature: -9.08 expect dE=-0.947E-01 dE for cont linesearch -0.264E-06
trial: gam= 1.09204 g(F)= 0.104E-01 g(S)= 0.000E+00 ort = 0.879E-04 (trialstep = 0.346E+00)
search vector abs. value= 0.328E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894350072E+04 0.26877E-02 -0.32019E+00 1704 0.216E+00 0.375E-01
DAV: 2 -0.242894947005E+04 -0.59693E-02 -0.68120E-02 1923 0.285E-01 0.215E-01
DAV: 3 -0.242894903623E+04 0.43382E-03 -0.14601E-03 2094 0.460E-02 0.140E-01
DAV: 4 -0.242894904786E+04 -0.11638E-04 -0.31072E-03 2328 0.506E-02 0.141E-01
DAV: 5 -0.242894883603E+04 0.21184E-03 -0.22568E-03 2337 0.391E-02 0.534E-02
DAV: 6 -0.242894883212E+04 0.39057E-05 -0.35880E-04 1968 0.175E-02 0.279E-02
DAV: 7 -0.242894882581E+04 0.63098E-05 -0.52405E-05 1761 0.908E-03
119 F= -.24289488E+04 E0= -.24290320E+04 d E =-.264486E-02
trial-energy change: -0.002645 1 .order -0.002695 -0.003642 -0.001748
step: 0.8827(harm= 0.6655) dis= 0.01959 next Energy= -2428.949994 (dE=-0.381E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242893611987E+04 0.12712E-01 -0.77043E+00 1704 0.336E+00 0.589E-01
DAV: 2 -0.242895079937E+04 -0.14679E-01 -0.16633E-01 1923 0.444E-01 0.332E-01
DAV: 3 -0.242894979809E+04 0.10013E-02 -0.33687E-03 2094 0.711E-02 0.215E-01
DAV: 4 -0.242894979715E+04 0.93979E-06 -0.68969E-03 2283 0.796E-02 0.202E-01
DAV: 5 -0.242894936536E+04 0.43179E-03 -0.47353E-03 2337 0.589E-02 0.832E-02
DAV: 6 -0.242894934363E+04 0.21730E-04 -0.80188E-04 1977 0.261E-02 0.443E-02
DAV: 7 -0.242894932645E+04 0.17175E-04 -0.13045E-04 2013 0.144E-02 0.282E-02
DAV: 8 -0.242894931725E+04 0.91968E-05 -0.48979E-05 1941 0.983E-03
120 F= -.24289493E+04 E0= -.24290331E+04 d E =-.313631E-02
curvature: -5.57 expect dE=-0.907E-01 dE for cont linesearch -0.148E-03
ZBRENT: interpolating
opt : 0.6849 next Energy= -2428.949609 (dE=-0.343E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894790844E+04 0.14180E-02 -0.10458E+00 1704 0.124E+00 0.213E-01
DAV: 2 -0.242894984920E+04 -0.19408E-02 -0.22203E-02 1914 0.163E-01 0.124E-01
DAV: 3 -0.242894970714E+04 0.14206E-03 -0.44787E-04 2085 0.268E-02 0.812E-02
DAV: 4 -0.242894970277E+04 0.43701E-05 -0.51654E-04 2211 0.279E-02 0.715E-02
DAV: 5 -0.242894963915E+04 0.63614E-04 -0.42616E-04 2139 0.233E-02 0.275E-02
DAV: 6 -0.242894963639E+04 0.27694E-05 -0.12185E-04 1968 0.104E-02 0.177E-02
DAV: 7 -0.242894963382E+04 0.25660E-05 -0.17150E-05 1014 0.483E-03
121 F= -.24289496E+04 E0= -.24290335E+04 d E =-.345287E-02
curvature: -11.00 expect dE=-0.109E+00 dE for cont linesearch -0.505E-07
trial: gam= 0.87898 g(F)= 0.988E-02 g(S)= 0.000E+00 ort =-0.388E-04 (trialstep = 0.414E+00)
search vector abs. value= 0.263E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894626336E+04 0.33730E-02 -0.37151E+00 1704 0.233E+00 0.411E-01
DAV: 2 -0.242895331191E+04 -0.70485E-02 -0.79856E-02 1923 0.308E-01 0.236E-01
DAV: 3 -0.242895289157E+04 0.42034E-03 -0.29480E-03 2184 0.544E-02 0.179E-01
DAV: 4 -0.242895285673E+04 0.34837E-04 -0.44705E-03 2490 0.507E-02 0.189E-01
DAV: 5 -0.242895251438E+04 0.34236E-03 -0.31851E-03 2166 0.500E-02 0.414E-02
DAV: 6 -0.242895254664E+04 -0.32259E-04 -0.42042E-04 1959 0.217E-02 0.322E-02
DAV: 7 -0.242895253677E+04 0.98630E-05 -0.48244E-05 1815 0.946E-03
122 F= -.24289525E+04 E0= -.24290361E+04 d E =-.290295E-02
trial-energy change: -0.002903 1 .order -0.002929 -0.004075 -0.001782
step: 0.7355(harm= 0.7355) dis= 0.01484 next Energy= -2428.953255 (dE=-0.362E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894931293E+04 0.32337E-02 -0.22462E+00 1704 0.181E+00 0.326E-01
DAV: 2 -0.242895368426E+04 -0.43713E-02 -0.49141E-02 1932 0.241E-01 0.186E-01
DAV: 3 -0.242895347312E+04 0.21115E-03 -0.21703E-03 2211 0.445E-02 0.148E-01
DAV: 4 -0.242895338645E+04 0.86666E-04 -0.26572E-03 2418 0.384E-02 0.134E-01
DAV: 5 -0.242895323887E+04 0.14758E-03 -0.15966E-03 2130 0.390E-02 0.438E-02
DAV: 6 -0.242895323668E+04 0.21900E-05 -0.26760E-04 2013 0.182E-02 0.259E-02
DAV: 7 -0.242895322805E+04 0.86338E-05 -0.33529E-05 1662 0.845E-03
123 F= -.24289532E+04 E0= -.24290364E+04 d E =-.359423E-02
curvature: -9.82 expect dE=-0.110E+00 dE for cont linesearch -0.642E-09
trial: gam= 1.11284 g(F)= 0.112E-01 g(S)= 0.000E+00 ort =-0.415E-05 (trialstep = 0.373E+00)
search vector abs. value= 0.337E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242894974546E+04 0.34912E-02 -0.37708E+00 1704 0.235E+00 0.412E-01
DAV: 2 -0.242895700035E+04 -0.72549E-02 -0.81698E-02 1932 0.311E-01 0.237E-01
DAV: 3 -0.242895658352E+04 0.41683E-03 -0.22779E-03 2121 0.526E-02 0.172E-01
DAV: 4 -0.242895661680E+04 -0.33279E-04 -0.44015E-03 2418 0.501E-02 0.179E-01
DAV: 5 -0.242895629276E+04 0.32404E-03 -0.24063E-03 2256 0.472E-02 0.500E-02
DAV: 6 -0.242895630837E+04 -0.15611E-04 -0.38918E-04 2022 0.218E-02 0.335E-02
DAV: 7 -0.242895629682E+04 0.11550E-04 -0.62031E-05 1833 0.103E-02 0.207E-02
DAV: 8 -0.242895629390E+04 0.29131E-05 -0.29956E-05 1491 0.701E-03
124 F= -.24289563E+04 E0= -.24290394E+04 d E =-.306585E-02
trial-energy change: -0.003066 1 .order -0.003099 -0.004177 -0.002021
step: 0.7233(harm= 0.7233) dis= 0.01686 next Energy= -2428.957274 (dE=-0.405E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895148910E+04 0.48077E-02 -0.33126E+00 1704 0.220E+00 0.386E-01
DAV: 2 -0.242895784409E+04 -0.63550E-02 -0.71639E-02 1932 0.292E-01 0.222E-01
DAV: 3 -0.242895747497E+04 0.36912E-03 -0.20131E-03 2121 0.495E-02 0.161E-01
DAV: 4 -0.242895749040E+04 -0.15427E-04 -0.36587E-03 2409 0.468E-02 0.165E-01
DAV: 5 -0.242895721860E+04 0.27179E-03 -0.21374E-03 2256 0.444E-02 0.499E-02
DAV: 6 -0.242895722654E+04 -0.79391E-05 -0.37095E-04 2022 0.208E-02 0.313E-02
DAV: 7 -0.242895721653E+04 0.10011E-04 -0.56368E-05 1770 0.961E-03 0.197E-02
DAV: 8 -0.242895721347E+04 0.30575E-05 -0.27436E-05 1347 0.685E-03
125 F= -.24289572E+04 E0= -.24290405E+04 d E =-.398543E-02
curvature: -10.89 expect dE=-0.115E+00 dE for cont linesearch -0.116E-06
trial: gam= 0.93232 g(F)= 0.106E-01 g(S)= 0.000E+00 ort = 0.600E-04 (trialstep = 0.443E+00)
search vector abs. value= 0.304E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895208348E+04 0.51330E-02 -0.48436E+00 1704 0.267E+00 0.469E-01
DAV: 2 -0.242896155099E+04 -0.94675E-02 -0.10785E-01 1932 0.356E-01 0.304E-01
DAV: 3 -0.242896127412E+04 0.27687E-03 -0.10125E-02 2364 0.796E-02 0.300E-01
DAV: 4 -0.242896054199E+04 0.73213E-03 -0.85732E-03 2382 0.572E-02 0.165E-01
DAV: 5 -0.242896045941E+04 0.82576E-04 -0.21668E-03 2031 0.574E-02 0.792E-02
DAV: 6 -0.242896039535E+04 0.64063E-04 -0.61086E-04 2040 0.290E-02 0.348E-02
DAV: 7 -0.242896038295E+04 0.12401E-04 -0.77864E-05 1932 0.120E-02 0.224E-02
DAV: 8 -0.242896037815E+04 0.47968E-05 -0.49057E-05 1851 0.952E-03
126 F= -.24289604E+04 E0= -.24290438E+04 d E =-.316468E-02
trial-energy change: -0.003165 1 .order -0.003293 -0.004716 -0.001870
step: 0.7346(harm= 0.7346) dis= 0.01665 next Energy= -2428.961121 (dE=-0.391E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895724349E+04 0.31395E-02 -0.20913E+00 1704 0.175E+00 0.309E-01
DAV: 2 -0.242896134337E+04 -0.40999E-02 -0.46583E-02 1932 0.234E-01 0.201E-01
DAV: 3 -0.242896124279E+04 0.10057E-03 -0.47226E-03 2364 0.527E-02 0.200E-01
DAV: 4 -0.242896090376E+04 0.33903E-03 -0.35566E-03 2373 0.379E-02 0.107E-01
DAV: 5 -0.242896087356E+04 0.30196E-04 -0.89905E-04 2022 0.376E-02 0.520E-02
DAV: 6 -0.242896084512E+04 0.28442E-04 -0.26569E-04 2040 0.191E-02 0.226E-02
DAV: 7 -0.242896083949E+04 0.56311E-05 -0.33542E-05 1599 0.796E-03
127 F= -.24289608E+04 E0= -.24290444E+04 d E =-.362602E-02
curvature: -10.48 expect dE=-0.112E+00 dE for cont linesearch -0.154E-04
trial: gam= 1.08124 g(F)= 0.107E-01 g(S)= 0.000E+00 ort =-0.667E-03 (trialstep = 0.418E+00)
search vector abs. value= 0.364E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895486990E+04 0.59752E-02 -0.51831E+00 1704 0.276E+00 0.483E-01
DAV: 2 -0.242896478054E+04 -0.99106E-02 -0.11192E-01 1932 0.364E-01 0.283E-01
DAV: 3 -0.242896433824E+04 0.44230E-03 -0.53093E-03 2229 0.680E-02 0.244E-01
DAV: 4 -0.242896406979E+04 0.26845E-03 -0.76750E-03 2382 0.567E-02 0.194E-01
DAV: 5 -0.242896375100E+04 0.31879E-03 -0.27221E-03 2094 0.573E-02 0.606E-02
DAV: 6 -0.242896375060E+04 0.40449E-06 -0.61502E-04 2031 0.276E-02 0.370E-02
DAV: 7 -0.242896373707E+04 0.13521E-04 -0.79359E-05 1977 0.116E-02 0.243E-02
DAV: 8 -0.242896372978E+04 0.72967E-05 -0.45966E-05 1770 0.923E-03
128 F= -.24289637E+04 E0= -.24290470E+04 d E =-.289029E-02
trial-energy change: -0.002890 1 .order -0.002906 -0.004175 -0.001637
step: 0.6878(harm= 0.6878) dis= 0.01751 next Energy= -2428.964273 (dE=-0.343E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896046359E+04 0.32735E-02 -0.21551E+00 1704 0.178E+00 0.312E-01
DAV: 2 -0.242896458571E+04 -0.41221E-02 -0.46572E-02 1932 0.235E-01 0.183E-01
DAV: 3 -0.242896440811E+04 0.17760E-03 -0.23563E-03 2247 0.449E-02 0.160E-01
DAV: 4 -0.242896427687E+04 0.13124E-03 -0.31070E-03 2355 0.370E-02 0.125E-01
DAV: 5 -0.242896413578E+04 0.14109E-03 -0.11422E-03 2094 0.383E-02 0.372E-02
DAV: 6 -0.242896413614E+04 -0.36501E-06 -0.27518E-04 2022 0.185E-02 0.239E-02
DAV: 7 -0.242896412893E+04 0.72126E-05 -0.33838E-05 1671 0.799E-03
129 F= -.24289641E+04 E0= -.24290470E+04 d E =-.328944E-02
curvature: -12.54 expect dE=-0.154E+00 dE for cont linesearch -0.112E-04
trial: gam= 1.01075 g(F)= 0.123E-01 g(S)= 0.000E+00 ort =-0.571E-03 (trialstep = 0.449E+00)
search vector abs. value= 0.383E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242895709120E+04 0.70449E-02 -0.61204E+00 1704 0.300E+00 0.531E-01
DAV: 2 -0.242896887572E+04 -0.11785E-01 -0.13247E-01 1932 0.397E-01 0.302E-01
DAV: 3 -0.242896815830E+04 0.71742E-03 -0.25865E-03 2085 0.666E-02 0.205E-01
DAV: 4 -0.242896812737E+04 0.30924E-04 -0.23731E-03 2184 0.646E-02 0.178E-01
DAV: 5 -0.242896772398E+04 0.40339E-03 -0.19042E-03 2040 0.572E-02 0.468E-02
DAV: 6 -0.242896773779E+04 -0.13809E-04 -0.49786E-04 1941 0.241E-02 0.431E-02
DAV: 7 -0.242896772171E+04 0.16088E-04 -0.10812E-04 1977 0.112E-02 0.279E-02
DAV: 8 -0.242896771632E+04 0.53880E-05 -0.64400E-05 1563 0.863E-03
130 F= -.24289677E+04 E0= -.24290504E+04 d E =-.358739E-02
trial-energy change: -0.003587 1 .order -0.003599 -0.005249 -0.001950
step: 0.7138(harm= 0.7138) dis= 0.01907 next Energy= -2428.968304 (dE=-0.418E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896449660E+04 0.32251E-02 -0.21377E+00 1704 0.177E+00 0.315E-01
DAV: 2 -0.242896862577E+04 -0.41292E-02 -0.46383E-02 1932 0.235E-01 0.178E-01
DAV: 3 -0.242896837316E+04 0.25261E-03 -0.88697E-04 2085 0.388E-02 0.119E-01
DAV: 4 -0.242896837974E+04 -0.65813E-05 -0.90297E-04 2238 0.390E-02 0.105E-01
DAV: 5 -0.242896823853E+04 0.14121E-03 -0.69393E-04 2058 0.335E-02 0.324E-02
DAV: 6 -0.242896823898E+04 -0.44287E-06 -0.19831E-04 1977 0.145E-02 0.257E-02
DAV: 7 -0.242896823310E+04 0.58793E-05 -0.37414E-05 1212 0.683E-03
131 F= -.24289682E+04 E0= -.24290509E+04 d E =-.410417E-02
curvature: -11.69 expect dE=-0.124E+00 dE for cont linesearch -0.637E-05
trial: gam= 0.87607 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.457E-03 (trialstep = 0.502E+00)
search vector abs. value= 0.304E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896099366E+04 0.72453E-02 -0.60517E+00 1704 0.298E+00 0.530E-01
DAV: 2 -0.242897265327E+04 -0.11660E-01 -0.13159E-01 1932 0.396E-01 0.307E-01
DAV: 3 -0.242897202596E+04 0.62731E-03 -0.47011E-03 2148 0.716E-02 0.232E-01
DAV: 4 -0.242897189727E+04 0.12868E-03 -0.68432E-03 2373 0.611E-02 0.209E-01
DAV: 5 -0.242897156446E+04 0.33282E-03 -0.40415E-03 2184 0.604E-02 0.932E-02
DAV: 6 -0.242897150226E+04 0.62198E-04 -0.92973E-04 2040 0.309E-02 0.422E-02
DAV: 7 -0.242897148759E+04 0.14669E-04 -0.12649E-04 1905 0.141E-02 0.268E-02
DAV: 8 -0.242897148174E+04 0.58508E-05 -0.70665E-05 1932 0.108E-02
132 F= -.24289715E+04 E0= -.24290541E+04 d E =-.324864E-02
trial-energy change: -0.003249 1 .order -0.003308 -0.005107 -0.001510
step: 0.7490(harm= 0.7122) dis= 0.01842 next Energy= -2428.971847 (dE=-0.361E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896907361E+04 0.24140E-02 -0.14707E+00 1704 0.147E+00 0.262E-01
DAV: 2 -0.242897191611E+04 -0.28425E-02 -0.31976E-02 1932 0.195E-01 0.150E-01
DAV: 3 -0.242897175840E+04 0.15771E-03 -0.94404E-04 2112 0.340E-02 0.108E-01
DAV: 4 -0.242897175348E+04 0.49241E-05 -0.14746E-03 2355 0.306E-02 0.105E-01
DAV: 5 -0.242897165829E+04 0.95189E-04 -0.10700E-03 2202 0.293E-02 0.449E-02
DAV: 6 -0.242897164681E+04 0.11484E-04 -0.21962E-04 2031 0.145E-02 0.206E-02
DAV: 7 -0.242897164308E+04 0.37306E-05 -0.28657E-05 1410 0.698E-03
133 F= -.24289716E+04 E0= -.24290542E+04 d E =-.340998E-02
curvature: -10.30 expect dE=-0.135E+00 dE for cont linesearch -0.569E-04
trial: gam= 1.32237 g(F)= 0.131E-01 g(S)= 0.000E+00 ort =-0.130E-02 (trialstep = 0.310E+00)
search vector abs. value= 0.541E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896733848E+04 0.43083E-02 -0.41624E+00 1704 0.247E+00 0.432E-01
DAV: 2 -0.242897533392E+04 -0.79954E-02 -0.89929E-02 1914 0.327E-01 0.260E-01
DAV: 3 -0.242897502657E+04 0.30736E-03 -0.54704E-03 2265 0.643E-02 0.232E-01
DAV: 4 -0.242897469114E+04 0.33542E-03 -0.61205E-03 2355 0.499E-02 0.163E-01
DAV: 5 -0.242897458093E+04 0.11021E-03 -0.21919E-03 2121 0.526E-02 0.847E-02
DAV: 6 -0.242897449692E+04 0.84010E-04 -0.59603E-04 2049 0.286E-02 0.316E-02
DAV: 7 -0.242897449039E+04 0.65339E-05 -0.82574E-05 1950 0.111E-02
134 F= -.24289745E+04 E0= -.24290573E+04 d E =-.284731E-02
trial-energy change: -0.002847 1 .order -0.002789 -0.003519 -0.002058
step: 0.6061(harm= 0.7457) dis= 0.02046 next Energy= -2428.975528 (dE=-0.388E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242896916718E+04 0.53297E-02 -0.38233E+00 1704 0.237E+00 0.416E-01
DAV: 2 -0.242897657374E+04 -0.74066E-02 -0.83051E-02 1923 0.314E-01 0.250E-01
DAV: 3 -0.242897630343E+04 0.27031E-03 -0.50306E-03 2256 0.616E-02 0.224E-01
DAV: 4 -0.242897599242E+04 0.31100E-03 -0.56360E-03 2346 0.480E-02 0.157E-01
DAV: 5 -0.242897589385E+04 0.98567E-04 -0.19610E-03 2121 0.508E-02 0.819E-02
DAV: 6 -0.242897581344E+04 0.80419E-04 -0.54259E-04 2049 0.276E-02 0.304E-02
DAV: 7 -0.242897580679E+04 0.66498E-05 -0.74860E-05 1950 0.109E-02
135 F= -.24289758E+04 E0= -.24290588E+04 d E =-.416371E-02
curvature: -15.92 expect dE=-0.182E+00 dE for cont linesearch -0.126E-03
trial: gam= 0.48348 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.207E-02 (trialstep = 0.369E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897613552E+04 -0.32209E-03 -0.15764E+00 1704 0.153E+00 0.301E-01
DAV: 2 -0.242897926273E+04 -0.31272E-02 -0.36155E-02 1959 0.209E-01 0.157E-01
DAV: 3 -0.242897902601E+04 0.23672E-03 -0.93408E-04 2103 0.375E-02 0.105E-01
DAV: 4 -0.242897902121E+04 0.47993E-05 -0.12029E-03 2265 0.347E-02 0.101E-01
DAV: 5 -0.242897891048E+04 0.11074E-03 -0.10098E-03 2247 0.296E-02 0.439E-02
DAV: 6 -0.242897890334E+04 0.71346E-05 -0.25240E-04 2049 0.150E-02 0.252E-02
DAV: 7 -0.242897889777E+04 0.55727E-05 -0.45052E-05 1446 0.749E-03
136 F= -.24289789E+04 E0= -.24290619E+04 d E =-.309099E-02
trial-energy change: -0.003091 1 .order -0.003079 -0.004579 -0.001580
step: 0.5632(harm= 0.5632) dis= 0.00985 next Energy= -2428.979302 (dE=-0.350E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897855886E+04 0.34448E-03 -0.43755E-01 1704 0.804E-01 0.161E-01
DAV: 2 -0.242897943028E+04 -0.87141E-03 -0.10067E-02 1968 0.110E-01 0.829E-02
DAV: 3 -0.242897936213E+04 0.68144E-04 -0.23398E-04 2103 0.202E-02 0.547E-02
DAV: 4 -0.242897935617E+04 0.59634E-05 -0.22923E-04 2139 0.187E-02 0.480E-02
DAV: 5 -0.242897932463E+04 0.31534E-04 -0.17672E-04 2103 0.157E-02 0.167E-02
DAV: 6 -0.242897932391E+04 0.72632E-06 -0.52448E-05 1581 0.739E-03
137 F= -.24289793E+04 E0= -.24290622E+04 d E =-.351712E-02
curvature: -3.17 expect dE=-0.240E-01 dE for cont linesearch -0.377E-07
trial: gam= 0.81420 g(F)= 0.756E-02 g(S)= 0.000E+00 ort = 0.408E-04 (trialstep = 0.408E+00)
search vector abs. value= 0.100E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242897924997E+04 0.74662E-04 -0.13621E+00 1704 0.142E+00 0.259E-01
DAV: 2 -0.242898187122E+04 -0.26212E-02 -0.29950E-02 1959 0.190E-01 0.142E-01
DAV: 3 -0.242898168428E+04 0.18694E-03 -0.61694E-04 2076 0.321E-02 0.902E-02
DAV: 4 -0.242898164743E+04 0.36854E-04 -0.68426E-04 2076 0.322E-02 0.535E-02
DAV: 5 -0.242898161442E+04 0.33010E-04 -0.38398E-04 2076 0.210E-02 0.272E-02
DAV: 6 -0.242898161152E+04 0.28957E-05 -0.98612E-05 1770 0.933E-03
138 F= -.24289816E+04 E0= -.24290641E+04 d E =-.228761E-02
trial-energy change: -0.002288 1 .order -0.002245 -0.003094 -0.001396
step: 0.6758(harm= 0.7428) dis= 0.01036 next Energy= -2428.982082 (dE=-0.276E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898114045E+04 0.47396E-03 -0.58890E-01 1704 0.932E-01 0.174E-01
DAV: 2 -0.242898229326E+04 -0.11528E-02 -0.13101E-02 1968 0.126E-01 0.941E-02
DAV: 3 -0.242898222189E+04 0.71377E-04 -0.30955E-04 2094 0.223E-02 0.629E-02
DAV: 4 -0.242898224687E+04 -0.24981E-04 -0.62929E-04 2373 0.226E-02 0.802E-02
DAV: 5 -0.242898218557E+04 0.61299E-04 -0.61286E-04 2310 0.192E-02 0.264E-02
DAV: 6 -0.242898218573E+04 -0.16403E-06 -0.10058E-04 1806 0.905E-03 0.133E-02
DAV: 7 -0.242898218419E+04 0.15461E-05 -0.13396E-05 1086 0.501E-03
139 F= -.24289822E+04 E0= -.24290643E+04 d E =-.286028E-02
curvature: -4.71 expect dE=-0.336E-01 dE for cont linesearch -0.279E-04
trial: gam= 0.74191 g(F)= 0.713E-02 g(S)= 0.000E+00 ort = 0.770E-03 (trialstep = 0.461E+00)
search vector abs. value= 0.635E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898282149E+04 -0.63575E-03 -0.10867E+00 1704 0.127E+00 0.250E-01
DAV: 2 -0.242898500304E+04 -0.21816E-02 -0.25310E-02 1995 0.175E-01 0.154E-01
DAV: 3 -0.242898495460E+04 0.48440E-04 -0.31344E-03 2382 0.456E-02 0.162E-01
DAV: 4 -0.242898471040E+04 0.24420E-03 -0.22582E-03 2400 0.313E-02 0.789E-02
DAV: 5 -0.242898470178E+04 0.86161E-05 -0.63371E-04 2031 0.289E-02 0.403E-02
DAV: 6 -0.242898468214E+04 0.19639E-04 -0.20047E-04 2058 0.156E-02 0.185E-02
DAV: 7 -0.242898467948E+04 0.26594E-05 -0.26815E-05 1365 0.681E-03
140 F= -.24289847E+04 E0= -.24290672E+04 d E =-.249529E-02
trial-energy change: -0.002495 1 .order -0.002478 -0.003555 -0.001402
step: 0.7618(harm= 0.7618) dis= 0.00940 next Energy= -2428.985119 (dE=-0.293E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898434990E+04 0.33224E-03 -0.46145E-01 1704 0.826E-01 0.165E-01
DAV: 2 -0.242898528995E+04 -0.94005E-03 -0.10855E-02 1995 0.115E-01 0.100E-01
DAV: 3 -0.242898527036E+04 0.19586E-04 -0.13352E-03 2373 0.295E-02 0.105E-01
DAV: 4 -0.242898516826E+04 0.10211E-03 -0.94593E-04 2382 0.206E-02 0.519E-02
DAV: 5 -0.242898516507E+04 0.31917E-05 -0.25827E-04 2013 0.191E-02 0.279E-02
DAV: 6 -0.242898515537E+04 0.96978E-05 -0.82740E-05 1842 0.104E-02
141 F= -.24289852E+04 E0= -.24290680E+04 d E =-.297118E-02
curvature: -3.14 expect dE=-0.242E-01 dE for cont linesearch -0.172E-07
trial: gam= 1.21807 g(F)= 0.770E-02 g(S)= 0.000E+00 ort =-0.186E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898567785E+04 -0.51279E-03 -0.82837E-01 1704 0.111E+00 0.206E-01
DAV: 2 -0.242898728186E+04 -0.16040E-02 -0.18385E-02 1959 0.150E-01 0.115E-01
DAV: 3 -0.242898718097E+04 0.10089E-03 -0.49547E-04 2103 0.287E-02 0.801E-02
DAV: 4 -0.242898716502E+04 0.15951E-04 -0.53793E-04 2157 0.238E-02 0.683E-02
DAV: 5 -0.242898712588E+04 0.39136E-04 -0.51143E-04 2184 0.225E-02 0.369E-02
DAV: 6 -0.242898711694E+04 0.89398E-05 -0.17512E-04 2049 0.112E-02 0.190E-02
DAV: 7 -0.242898711429E+04 0.26557E-05 -0.20063E-05 1158 0.561E-03
142 F= -.24289871E+04 E0= -.24290703E+04 d E =-.195892E-02
trial-energy change: -0.001959 1 .order -0.001945 -0.002497 -0.001393
step: 0.7354(harm= 0.7354) dis= 0.01178 next Energy= -2428.987980 (dE=-0.282E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898572211E+04 0.13948E-02 -0.13207E+00 1704 0.140E+00 0.259E-01
DAV: 2 -0.242898828874E+04 -0.25666E-02 -0.29263E-02 1959 0.189E-01 0.146E-01
DAV: 3 -0.242898812360E+04 0.16514E-03 -0.71986E-04 2103 0.363E-02 0.101E-01
DAV: 4 -0.242898808819E+04 0.35404E-04 -0.66213E-04 2103 0.298E-02 0.812E-02
DAV: 5 -0.242898801190E+04 0.76287E-04 -0.49559E-04 2067 0.281E-02 0.265E-02
DAV: 6 -0.242898801221E+04 -0.30608E-06 -0.15581E-04 1995 0.127E-02 0.220E-02
DAV: 7 -0.242898800724E+04 0.49718E-05 -0.29899E-05 1122 0.655E-03
143 F= -.24289880E+04 E0= -.24290716E+04 d E =-.285187E-02
curvature: -4.88 expect dE=-0.417E-01 dE for cont linesearch -0.193E-07
trial: gam= 1.01195 g(F)= 0.855E-02 g(S)= 0.000E+00 ort =-0.201E-04 (trialstep = 0.368E+00)
search vector abs. value= 0.113E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898823178E+04 -0.21957E-03 -0.12137E+00 1704 0.134E+00 0.252E-01
DAV: 2 -0.242899061924E+04 -0.23875E-02 -0.27278E-02 1959 0.182E-01 0.153E-01
DAV: 3 -0.242899058393E+04 0.35308E-04 -0.29562E-03 2382 0.439E-02 0.150E-01
DAV: 4 -0.242899035850E+04 0.22543E-03 -0.16939E-03 2391 0.315E-02 0.803E-02
DAV: 5 -0.242899033248E+04 0.26022E-04 -0.59487E-04 1986 0.271E-02 0.254E-02
DAV: 6 -0.242899033064E+04 0.18400E-05 -0.13682E-04 2022 0.125E-02 0.173E-02
DAV: 7 -0.242899032765E+04 0.29953E-05 -0.16940E-05 1050 0.571E-03
144 F= -.24289903E+04 E0= -.24290738E+04 d E =-.232041E-02
trial-energy change: -0.002320 1 .order -0.002300 -0.003136 -0.001465
step: 0.6899(harm= 0.6899) dis= 0.01181 next Energy= -2428.990950 (dE=-0.294E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242898940822E+04 0.92242E-03 -0.93400E-01 1704 0.118E+00 0.221E-01
DAV: 2 -0.242899123828E+04 -0.18301E-02 -0.20865E-02 1959 0.159E-01 0.129E-01
DAV: 3 -0.242899118700E+04 0.51283E-04 -0.16438E-03 2319 0.358E-02 0.119E-01
DAV: 4 -0.242899106165E+04 0.12535E-03 -0.11980E-03 2373 0.271E-02 0.749E-02
DAV: 5 -0.242899103106E+04 0.30591E-04 -0.51358E-04 1995 0.240E-02 0.268E-02
DAV: 6 -0.242899102766E+04 0.33953E-05 -0.11029E-04 2031 0.115E-02 0.158E-02
DAV: 7 -0.242899102471E+04 0.29501E-05 -0.13575E-05 1059 0.544E-03
145 F= -.24289910E+04 E0= -.24290743E+04 d E =-.301747E-02
curvature: -4.56 expect dE=-0.369E-01 dE for cont linesearch -0.140E-05
trial: gam= 0.89994 g(F)= 0.808E-02 g(S)= 0.000E+00 ort = 0.186E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.998E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899098840E+04 0.39266E-04 -0.14645E+00 1704 0.147E+00 0.281E-01
DAV: 2 -0.242899384203E+04 -0.28536E-02 -0.32849E-02 1950 0.200E-01 0.165E-01
DAV: 3 -0.242899374318E+04 0.98851E-04 -0.28277E-03 2337 0.454E-02 0.161E-01
DAV: 4 -0.242899353529E+04 0.20788E-03 -0.25068E-03 2391 0.339E-02 0.953E-02
DAV: 5 -0.242899348774E+04 0.47548E-04 -0.74126E-04 2049 0.317E-02 0.398E-02
DAV: 6 -0.242899347391E+04 0.13834E-04 -0.21826E-04 2049 0.166E-02 0.196E-02
DAV: 7 -0.242899347055E+04 0.33543E-05 -0.32218E-05 1482 0.738E-03
146 F= -.24289935E+04 E0= -.24290772E+04 d E =-.244584E-02
trial-energy change: -0.002446 1 .order -0.002422 -0.003565 -0.001280
step: 0.6741(harm= 0.6741) dis= 0.01098 next Energy= -2428.993806 (dE=-0.278E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899304410E+04 0.42981E-03 -0.46002E-01 1704 0.825E-01 0.160E-01
DAV: 2 -0.242899395246E+04 -0.90836E-03 -0.10409E-02 1959 0.113E-01 0.924E-02
DAV: 3 -0.242899392194E+04 0.30524E-04 -0.90024E-04 2337 0.254E-02 0.890E-02
DAV: 4 -0.242899385844E+04 0.63501E-04 -0.76320E-04 2355 0.191E-02 0.535E-02
DAV: 5 -0.242899384424E+04 0.14200E-04 -0.22014E-04 2049 0.181E-02 0.245E-02
DAV: 6 -0.242899383814E+04 0.60941E-05 -0.64867E-05 1743 0.962E-03
147 F= -.24289938E+04 E0= -.24290777E+04 d E =-.281343E-02
curvature: -4.08 expect dE=-0.291E-01 dE for cont linesearch -0.565E-08
trial: gam= 0.92116 g(F)= 0.713E-02 g(S)= 0.000E+00 ort =-0.118E-04 (trialstep = 0.480E+00)
search vector abs. value= 0.918E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899353780E+04 0.30643E-03 -0.16104E+00 1704 0.154E+00 0.297E-01
DAV: 2 -0.242899677674E+04 -0.32389E-02 -0.38605E-02 1968 0.213E-01 0.211E-01
DAV: 3 -0.242899664524E+04 0.13151E-03 -0.60226E-03 2373 0.599E-02 0.202E-01
DAV: 4 -0.242899626602E+04 0.37922E-03 -0.31197E-03 2355 0.386E-02 0.946E-02
DAV: 5 -0.242899626843E+04 -0.24113E-05 -0.10310E-03 2067 0.352E-02 0.534E-02
DAV: 6 -0.242899622994E+04 0.38493E-04 -0.38481E-04 2049 0.200E-02 0.210E-02
DAV: 7 -0.242899622781E+04 0.21248E-05 -0.50253E-05 1779 0.832E-03
148 F= -.24289962E+04 E0= -.24290805E+04 d E =-.238967E-02
trial-energy change: -0.002390 1 .order -0.002365 -0.003423 -0.001308
step: 0.7777(harm= 0.7777) dis= 0.01226 next Energy= -2428.996608 (dE=-0.277E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899558466E+04 0.64528E-03 -0.61698E-01 1704 0.955E-01 0.186E-01
DAV: 2 -0.242899684229E+04 -0.12576E-02 -0.14877E-02 1968 0.133E-01 0.130E-01
DAV: 3 -0.242899680083E+04 0.41462E-04 -0.24552E-03 2409 0.369E-02 0.127E-01
DAV: 4 -0.242899664829E+04 0.15255E-03 -0.12017E-03 2355 0.242E-02 0.583E-02
DAV: 5 -0.242899665163E+04 -0.33446E-05 -0.34663E-04 2031 0.220E-02 0.363E-02
DAV: 6 -0.242899663328E+04 0.18352E-04 -0.13007E-04 2067 0.132E-02 0.145E-02
DAV: 7 -0.242899663151E+04 0.17685E-05 -0.24710E-05 1239 0.573E-03
149 F= -.24289966E+04 E0= -.24290811E+04 d E =-.279337E-02
curvature: -5.01 expect dE=-0.420E-01 dE for cont linesearch -0.234E-07
trial: gam= 1.14721 g(F)= 0.838E-02 g(S)= 0.000E+00 ort =-0.207E-04 (trialstep = 0.384E+00)
search vector abs. value= 0.129E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899657964E+04 0.53640E-04 -0.14408E+00 1704 0.146E+00 0.270E-01
DAV: 2 -0.242899934999E+04 -0.27703E-02 -0.31428E-02 1968 0.196E-01 0.149E-01
DAV: 3 -0.242899917515E+04 0.17483E-03 -0.63703E-04 2085 0.339E-02 0.102E-01
DAV: 4 -0.242899922243E+04 -0.47278E-04 -0.10798E-03 2400 0.352E-02 0.116E-01
DAV: 5 -0.242899908882E+04 0.13361E-03 -0.12850E-03 2256 0.309E-02 0.484E-02
DAV: 6 -0.242899908056E+04 0.82680E-05 -0.25803E-04 2013 0.144E-02 0.224E-02
DAV: 7 -0.242899907659E+04 0.39619E-05 -0.30887E-05 1410 0.726E-03
150 F= -.24289991E+04 E0= -.24290832E+04 d E =-.244508E-02
trial-energy change: -0.002445 1 .order -0.002432 -0.003206 -0.001658
step: 0.7946(harm= 0.7946) dis= 0.01484 next Energy= -2428.999951 (dE=-0.332E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899707177E+04 0.20088E-02 -0.16520E+00 1704 0.156E+00 0.290E-01
DAV: 2 -0.242900026371E+04 -0.31919E-02 -0.36136E-02 1968 0.210E-01 0.159E-01
DAV: 3 -0.242900005785E+04 0.20586E-03 -0.67413E-04 2085 0.356E-02 0.106E-01
DAV: 4 -0.242900012504E+04 -0.67197E-04 -0.11780E-03 2382 0.384E-02 0.123E-01
DAV: 5 -0.242899996271E+04 0.16233E-03 -0.13516E-03 2247 0.326E-02 0.489E-02
DAV: 6 -0.242899995681E+04 0.59074E-05 -0.26642E-04 2013 0.147E-02 0.243E-02
DAV: 7 -0.242899995154E+04 0.52631E-05 -0.33077E-05 1482 0.776E-03
151 F= -.24290000E+04 E0= -.24290834E+04 d E =-.332003E-02
curvature: -6.14 expect dE=-0.619E-01 dE for cont linesearch -0.315E-06
trial: gam= 1.20830 g(F)= 0.101E-01 g(S)= 0.000E+00 ort =-0.813E-04 (trialstep = 0.303E+00)
search vector abs. value= 0.198E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899993009E+04 0.26712E-04 -0.14028E+00 1704 0.144E+00 0.263E-01
DAV: 2 -0.242900264085E+04 -0.27108E-02 -0.30718E-02 1959 0.194E-01 0.154E-01
DAV: 3 -0.242900252052E+04 0.12033E-03 -0.12869E-03 2166 0.424E-02 0.125E-01
DAV: 4 -0.242900240073E+04 0.11979E-03 -0.10951E-03 2283 0.329E-02 0.929E-02
DAV: 5 -0.242900239610E+04 0.46339E-05 -0.13433E-03 2166 0.316E-02 0.761E-02
DAV: 6 -0.242900233067E+04 0.65427E-04 -0.47225E-04 2121 0.181E-02 0.200E-02
DAV: 7 -0.242900233266E+04 -0.19910E-05 -0.43362E-05 1644 0.767E-03
152 F= -.24290023E+04 E0= -.24290859E+04 d E =-.238112E-02
trial-energy change: -0.002381 1 .order -0.002387 -0.003028 -0.001745
step: 0.7156(harm= 0.7156) dis= 0.01661 next Energy= -2429.003525 (dE=-0.357E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242899910800E+04 0.32227E-02 -0.25946E+00 1704 0.196E+00 0.357E-01
DAV: 2 -0.242900411108E+04 -0.50031E-02 -0.56738E-02 1959 0.264E-01 0.210E-01
DAV: 3 -0.242900388599E+04 0.22508E-03 -0.24788E-03 2166 0.582E-02 0.172E-01
DAV: 4 -0.242900365261E+04 0.23338E-03 -0.20477E-03 2274 0.449E-02 0.126E-01
DAV: 5 -0.242900363851E+04 0.14094E-04 -0.24386E-03 2157 0.436E-02 0.102E-01
DAV: 6 -0.242900351967E+04 0.11884E-03 -0.83247E-04 2112 0.247E-02 0.273E-02
DAV: 7 -0.242900352227E+04 -0.25980E-05 -0.80333E-05 1923 0.105E-02
153 F= -.24290035E+04 E0= -.24290872E+04 d E =-.357073E-02
curvature: -7.11 expect dE=-0.769E-01 dE for cont linesearch -0.133E-06
trial: gam= 1.02670 g(F)= 0.108E-01 g(S)= 0.000E+00 ort = 0.610E-04 (trialstep = 0.348E+00)
search vector abs. value= 0.220E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900285573E+04 0.66394E-03 -0.20576E+00 1704 0.174E+00 0.318E-01
DAV: 2 -0.242900685650E+04 -0.40008E-02 -0.45500E-02 1932 0.235E-01 0.192E-01
DAV: 3 -0.242900673827E+04 0.11823E-03 -0.37075E-03 2319 0.505E-02 0.184E-01
DAV: 4 -0.242900649100E+04 0.24727E-03 -0.34220E-03 2391 0.377E-02 0.115E-01
DAV: 5 -0.242900645532E+04 0.35674E-04 -0.98749E-04 2058 0.371E-02 0.603E-02
DAV: 6 -0.242900641056E+04 0.44768E-04 -0.31882E-04 2049 0.212E-02 0.228E-02
DAV: 7 -0.242900640695E+04 0.36018E-05 -0.47410E-05 1734 0.834E-03
154 F= -.24290064E+04 E0= -.24290905E+04 d E =-.288468E-02
trial-energy change: -0.002885 1 .order -0.002885 -0.003784 -0.001987
step: 0.7322(harm= 0.7322) dis= 0.01781 next Energy= -2429.007506 (dE=-0.398E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900323836E+04 0.31722E-02 -0.25162E+00 1704 0.193E+00 0.352E-01
DAV: 2 -0.242900811755E+04 -0.48792E-02 -0.55545E-02 1932 0.259E-01 0.211E-01
DAV: 3 -0.242900795860E+04 0.15895E-03 -0.43080E-03 2310 0.548E-02 0.198E-01
DAV: 4 -0.242900768251E+04 0.27609E-03 -0.41565E-03 2382 0.413E-02 0.128E-01
DAV: 5 -0.242900762883E+04 0.53686E-04 -0.11970E-03 2067 0.411E-02 0.676E-02
DAV: 6 -0.242900757180E+04 0.57028E-04 -0.39482E-04 2058 0.238E-02 0.254E-02
DAV: 7 -0.242900756754E+04 0.42574E-05 -0.62219E-05 1923 0.949E-03
155 F= -.24290076E+04 E0= -.24290920E+04 d E =-.404527E-02
curvature: -7.41 expect dE=-0.696E-01 dE for cont linesearch -0.158E-05
trial: gam= 0.85762 g(F)= 0.939E-02 g(S)= 0.000E+00 ort = 0.217E-03 (trialstep = 0.425E+00)
search vector abs. value= 0.172E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900623037E+04 0.13414E-02 -0.23815E+00 1704 0.188E+00 0.347E-01
DAV: 2 -0.242901090114E+04 -0.46708E-02 -0.53051E-02 1932 0.254E-01 0.202E-01
DAV: 3 -0.242901072761E+04 0.17353E-03 -0.34229E-03 2310 0.518E-02 0.186E-01
DAV: 4 -0.242901052328E+04 0.20433E-03 -0.39421E-03 2364 0.406E-02 0.131E-01
DAV: 5 -0.242901040599E+04 0.11729E-03 -0.10685E-03 2040 0.400E-02 0.463E-02
DAV: 6 -0.242901039796E+04 0.80319E-05 -0.29826E-04 2022 0.200E-02 0.270E-02
DAV: 7 -0.242901039015E+04 0.78106E-05 -0.46514E-05 1761 0.929E-03
156 F= -.24290104E+04 E0= -.24290943E+04 d E =-.282261E-02
trial-energy change: -0.002823 1 .order -0.002805 -0.004068 -0.001542
step: 0.6838(harm= 0.6838) dis= 0.01468 next Energy= -2429.010843 (dE=-0.328E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900926702E+04 0.11309E-02 -0.88763E-01 1704 0.115E+00 0.213E-01
DAV: 2 -0.242901102268E+04 -0.17557E-02 -0.19886E-02 1941 0.155E-01 0.124E-01
DAV: 3 -0.242901096035E+04 0.62337E-04 -0.13447E-03 2319 0.323E-02 0.115E-01
DAV: 4 -0.242901087726E+04 0.83090E-04 -0.14487E-03 2382 0.251E-02 0.798E-02
DAV: 5 -0.242901083403E+04 0.43223E-04 -0.40548E-04 2040 0.252E-02 0.299E-02
DAV: 6 -0.242901082846E+04 0.55786E-05 -0.11674E-04 2031 0.128E-02 0.167E-02
DAV: 7 -0.242901082463E+04 0.38296E-05 -0.17950E-05 1275 0.631E-03
157 F= -.24290108E+04 E0= -.24290943E+04 d E =-.325708E-02
curvature: -6.13 expect dE=-0.579E-01 dE for cont linesearch -0.208E-05
trial: gam= 1.08099 g(F)= 0.946E-02 g(S)= 0.000E+00 ort =-0.242E-03 (trialstep = 0.390E+00)
search vector abs. value= 0.210E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242900926777E+04 0.15607E-02 -0.24226E+00 1704 0.190E+00 0.343E-01
DAV: 2 -0.242901391506E+04 -0.46473E-02 -0.52554E-02 1950 0.254E-01 0.197E-01
DAV: 3 -0.242901366146E+04 0.25360E-03 -0.14132E-03 2112 0.492E-02 0.146E-01
DAV: 4 -0.242901357291E+04 0.88558E-04 -0.14284E-03 2301 0.427E-02 0.125E-01
DAV: 5 -0.242901351918E+04 0.53727E-04 -0.21854E-03 2220 0.418E-02 0.956E-02
DAV: 6 -0.242901342664E+04 0.92535E-04 -0.74097E-04 2112 0.221E-02 0.282E-02
DAV: 7 -0.242901342760E+04 -0.95912E-06 -0.65275E-05 1851 0.101E-02
158 F= -.24290134E+04 E0= -.24290968E+04 d E =-.260298E-02
trial-energy change: -0.002603 1 .order -0.002581 -0.003589 -0.001573
step: 0.6949(harm= 0.6949) dis= 0.01646 next Energy= -2429.014020 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901144509E+04 0.19816E-02 -0.14754E+00 1704 0.148E+00 0.270E-01
DAV: 2 -0.242901430963E+04 -0.28645E-02 -0.32256E-02 1950 0.199E-01 0.153E-01
DAV: 3 -0.242901416161E+04 0.14802E-03 -0.83583E-04 2112 0.383E-02 0.113E-01
DAV: 4 -0.242901411511E+04 0.46504E-04 -0.87339E-04 2301 0.335E-02 0.975E-02
DAV: 5 -0.242901407788E+04 0.37229E-04 -0.12869E-03 2220 0.329E-02 0.730E-02
DAV: 6 -0.242901402540E+04 0.52477E-04 -0.44711E-04 2112 0.171E-02 0.224E-02
DAV: 7 -0.242901402512E+04 0.27529E-06 -0.37467E-05 1581 0.795E-03
159 F= -.24290140E+04 E0= -.24290975E+04 d E =-.320050E-02
curvature: -7.92 expect dE=-0.777E-01 dE for cont linesearch -0.322E-08
trial: gam= 0.92949 g(F)= 0.981E-02 g(S)= 0.000E+00 ort =-0.923E-05 (trialstep = 0.451E+00)
search vector abs. value= 0.191E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901186869E+04 0.21567E-02 -0.29664E+00 1704 0.209E+00 0.382E-01
DAV: 2 -0.242901756930E+04 -0.57006E-02 -0.64679E-02 1950 0.281E-01 0.221E-01
DAV: 3 -0.242901729398E+04 0.27532E-03 -0.24360E-03 2148 0.580E-02 0.175E-01
DAV: 4 -0.242901711672E+04 0.17726E-03 -0.24182E-03 2301 0.476E-02 0.144E-01
DAV: 5 -0.242901705052E+04 0.66202E-04 -0.27416E-03 2175 0.460E-02 0.982E-02
DAV: 6 -0.242901694464E+04 0.10588E-03 -0.80531E-04 2058 0.255E-02 0.296E-02
DAV: 7 -0.242901694423E+04 0.40850E-06 -0.86452E-05 1932 0.111E-02
160 F= -.24290169E+04 E0= -.24291006E+04 d E =-.291911E-02
trial-energy change: -0.002919 1 .order -0.002921 -0.004423 -0.001419
step: 0.6645(harm= 0.6645) dis= 0.01483 next Energy= -2429.017282 (dE=-0.326E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901610217E+04 0.84247E-03 -0.66334E-01 1704 0.990E-01 0.184E-01
DAV: 2 -0.242901740907E+04 -0.13069E-02 -0.14695E-02 1950 0.134E-01 0.104E-01
DAV: 3 -0.242901734935E+04 0.59711E-04 -0.47708E-04 2130 0.276E-02 0.815E-02
DAV: 4 -0.242901731315E+04 0.36201E-04 -0.51141E-04 2283 0.228E-02 0.671E-02
DAV: 5 -0.242901729814E+04 0.15018E-04 -0.59893E-04 2157 0.221E-02 0.475E-02
DAV: 6 -0.242901727364E+04 0.24494E-04 -0.19831E-04 2049 0.121E-02 0.145E-02
DAV: 7 -0.242901727310E+04 0.54328E-06 -0.18969E-05 1266 0.560E-03
161 F= -.24290173E+04 E0= -.24291010E+04 d E =-.324797E-02
curvature: -6.47 expect dE=-0.511E-01 dE for cont linesearch -0.279E-07
trial: gam= 0.81362 g(F)= 0.791E-02 g(S)= 0.000E+00 ort = 0.287E-04 (trialstep = 0.494E+00)
search vector abs. value= 0.134E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901540490E+04 0.18687E-02 -0.25040E+00 1704 0.193E+00 0.358E-01
DAV: 2 -0.242902025852E+04 -0.48536E-02 -0.55422E-02 1950 0.259E-01 0.208E-01
DAV: 3 -0.242902005508E+04 0.20344E-03 -0.37926E-03 2310 0.533E-02 0.189E-01
DAV: 4 -0.242901984327E+04 0.21181E-03 -0.41957E-03 2373 0.414E-02 0.134E-01
DAV: 5 -0.242901974341E+04 0.99855E-04 -0.12647E-03 2067 0.412E-02 0.612E-02
DAV: 6 -0.242901970426E+04 0.39154E-04 -0.39197E-04 2049 0.222E-02 0.252E-02
DAV: 7 -0.242901969945E+04 0.48096E-05 -0.55201E-05 1878 0.970E-03
162 F= -.24290197E+04 E0= -.24291030E+04 d E =-.242635E-02
trial-energy change: -0.002426 1 .order -0.002426 -0.003916 -0.000935
step: 0.6488(harm= 0.6488) dis= 0.01211 next Energy= -2429.019845 (dE=-0.257E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901939953E+04 0.30473E-03 -0.24672E-01 1716 0.605E-01 0.116E-01
DAV: 2 -0.242901989600E+04 -0.49647E-03 -0.55936E-03 1950 0.824E-02 0.658E-02
DAV: 3 -0.242901987897E+04 0.17025E-04 -0.39459E-04 2283 0.173E-02 0.600E-02
DAV: 4 -0.242901985615E+04 0.22829E-04 -0.39661E-04 1941 0.133E-02 0.418E-02
DAV: 5 -0.242901984945E+04 0.66984E-05 -0.13618E-04 2004 0.136E-02 0.222E-02
DAV: 6 -0.242901984313E+04 0.63164E-05 -0.39549E-05 1500 0.752E-03
163 F= -.24290198E+04 E0= -.24291029E+04 d E =-.257003E-02
curvature: -5.49 expect dE=-0.375E-01 dE for cont linesearch -0.187E-06
trial: gam= 0.86259 g(F)= 0.684E-02 g(S)= 0.000E+00 ort =-0.676E-04 (trialstep = 0.525E+00)
search vector abs. value= 0.107E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242901832383E+04 0.15256E-02 -0.21806E+00 1704 0.180E+00 0.334E-01
DAV: 2 -0.242902248423E+04 -0.41604E-02 -0.48053E-02 1950 0.243E-01 0.195E-01
DAV: 3 -0.242902233780E+04 0.14642E-03 -0.32901E-03 2310 0.517E-02 0.183E-01
DAV: 4 -0.242902212442E+04 0.21338E-03 -0.36539E-03 2382 0.408E-02 0.127E-01
DAV: 5 -0.242902200547E+04 0.11896E-03 -0.11785E-03 2040 0.390E-02 0.373E-02
DAV: 6 -0.242902200373E+04 0.17399E-05 -0.32905E-04 2022 0.191E-02 0.237E-02
DAV: 7 -0.242902199779E+04 0.59339E-05 -0.39280E-05 1644 0.859E-03
164 F= -.24290220E+04 E0= -.24291055E+04 d E =-.215466E-02
trial-energy change: -0.002155 1 .order -0.002139 -0.003557 -0.000720
step: 0.6581(harm= 0.6581) dis= 0.01075 next Energy= -2429.022073 (dE=-0.223E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902182737E+04 0.17636E-03 -0.14080E-01 1716 0.457E-01 0.880E-02
DAV: 2 -0.242902210716E+04 -0.27980E-03 -0.32146E-03 1959 0.626E-02 0.507E-02
DAV: 3 -0.242902209806E+04 0.91028E-05 -0.25992E-04 2148 0.139E-02 0.469E-02
DAV: 4 -0.242902208230E+04 0.15762E-04 -0.23940E-04 1671 0.108E-02 0.321E-02
DAV: 5 -0.242902207654E+04 0.57607E-05 -0.84365E-05 1860 0.114E-02
165 F= -.24290221E+04 E0= -.24291059E+04 d E =-.223341E-02
curvature: -5.18 expect dE=-0.346E-01 dE for cont linesearch -0.945E-07
trial: gam= 0.97954 g(F)= 0.668E-02 g(S)= 0.000E+00 ort =-0.441E-04 (trialstep = 0.540E+00)
search vector abs. value= 0.109E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902046433E+04 0.16180E-02 -0.23199E+00 1704 0.185E+00 0.342E-01
DAV: 2 -0.242902484923E+04 -0.43849E-02 -0.51093E-02 1950 0.249E-01 0.211E-01
DAV: 3 -0.242902468402E+04 0.16520E-03 -0.49604E-03 2310 0.553E-02 0.189E-01
DAV: 4 -0.242902439695E+04 0.28707E-03 -0.32297E-03 2382 0.410E-02 0.123E-01
DAV: 5 -0.242902438584E+04 0.11110E-04 -0.15244E-03 2094 0.406E-02 0.781E-02
DAV: 6 -0.242902430059E+04 0.85254E-04 -0.54716E-04 2067 0.241E-02 0.248E-02
DAV: 7 -0.242902429892E+04 0.16719E-05 -0.61584E-05 1896 0.977E-03
166 F= -.24290243E+04 E0= -.24291083E+04 d E =-.222238E-02
trial-energy change: -0.002222 1 .order -0.002214 -0.003583 -0.000844
step: 0.7064(harm= 0.7064) dis= 0.01150 next Energy= -2429.024420 (dE=-0.234E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902404110E+04 0.25949E-03 -0.22100E-01 1716 0.571E-01 0.109E-01
DAV: 2 -0.242902448063E+04 -0.43953E-03 -0.50048E-03 1968 0.778E-02 0.655E-02
DAV: 3 -0.242902446499E+04 0.15642E-04 -0.41962E-04 2247 0.174E-02 0.582E-02
DAV: 4 -0.242902443964E+04 0.25345E-04 -0.33147E-04 1923 0.130E-02 0.387E-02
DAV: 5 -0.242902444106E+04 -0.14188E-05 -0.16260E-04 2013 0.131E-02 0.277E-02
DAV: 6 -0.242902442982E+04 0.11238E-04 -0.51167E-05 1527 0.803E-03 0.777E-03
DAV: 7 -0.242902442954E+04 0.28133E-06 -0.71989E-06 978 0.375E-03
167 F= -.24290244E+04 E0= -.24291085E+04 d E =-.235300E-02
curvature: -5.80 expect dE=-0.395E-01 dE for cont linesearch -0.831E-07
trial: gam= 0.97244 g(F)= 0.681E-02 g(S)= 0.000E+00 ort = 0.395E-04 (trialstep = 0.568E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902267034E+04 0.17595E-02 -0.25505E+00 1704 0.194E+00 0.364E-01
DAV: 2 -0.242902750098E+04 -0.48306E-02 -0.55813E-02 1959 0.262E-01 0.230E-01
DAV: 3 -0.242902741134E+04 0.89636E-04 -0.65390E-03 2355 0.675E-02 0.224E-01
DAV: 4 -0.242902688319E+04 0.52815E-03 -0.33024E-03 2355 0.475E-02 0.114E-01
DAV: 5 -0.242902685768E+04 0.25508E-04 -0.13877E-03 2022 0.416E-02 0.559E-02
DAV: 6 -0.242902682421E+04 0.33470E-04 -0.38487E-04 2067 0.211E-02 0.276E-02
DAV: 7 -0.242902681681E+04 0.74010E-05 -0.62246E-05 1842 0.963E-03
168 F= -.24290268E+04 E0= -.24291102E+04 d E =-.238727E-02
trial-energy change: -0.002387 1 .order -0.002379 -0.003892 -0.000866
step: 0.7309(harm= 0.7309) dis= 0.01173 next Energy= -2429.026933 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902657367E+04 0.25054E-03 -0.20968E-01 1716 0.556E-01 0.107E-01
DAV: 2 -0.242902698983E+04 -0.41615E-03 -0.47247E-03 1959 0.763E-02 0.674E-02
DAV: 3 -0.242902698335E+04 0.64792E-05 -0.49664E-04 2328 0.204E-02 0.667E-02
DAV: 4 -0.242902693750E+04 0.45850E-04 -0.30759E-04 1968 0.145E-02 0.341E-02
DAV: 5 -0.242902693728E+04 0.21534E-06 -0.13782E-04 1995 0.130E-02 0.220E-02
DAV: 6 -0.242902693060E+04 0.66823E-05 -0.43436E-05 1446 0.714E-03
169 F= -.24290269E+04 E0= -.24291100E+04 d E =-.250106E-02
curvature: -5.86 expect dE=-0.421E-01 dE for cont linesearch -0.106E-05
trial: gam= 1.07243 g(F)= 0.719E-02 g(S)= 0.000E+00 ort =-0.141E-03 (trialstep = 0.495E+00)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902535821E+04 0.15791E-02 -0.22989E+00 1704 0.184E+00 0.344E-01
DAV: 2 -0.242902967117E+04 -0.43130E-02 -0.49930E-02 1959 0.247E-01 0.207E-01
DAV: 3 -0.242902946880E+04 0.20237E-03 -0.35175E-03 2283 0.542E-02 0.178E-01
DAV: 4 -0.242902925707E+04 0.21173E-03 -0.35575E-03 2337 0.415E-02 0.128E-01
DAV: 5 -0.242902922800E+04 0.29073E-04 -0.15719E-03 2184 0.406E-02 0.862E-02
DAV: 6 -0.242902912908E+04 0.98918E-04 -0.49682E-04 2076 0.257E-02 0.240E-02
DAV: 7 -0.242902912974E+04 -0.66450E-06 -0.79480E-05 1941 0.102E-02
170 F= -.24290291E+04 E0= -.24291128E+04 d E =-.219914E-02
trial-energy change: -0.002199 1 .order -0.002173 -0.003486 -0.000860
step: 0.6577(harm= 0.6577) dis= 0.01133 next Energy= -2429.029245 (dE=-0.231E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902884157E+04 0.28751E-03 -0.24750E-01 1716 0.605E-01 0.116E-01
DAV: 2 -0.242902932460E+04 -0.48303E-03 -0.55241E-03 1959 0.821E-02 0.684E-02
DAV: 3 -0.242902930441E+04 0.20192E-04 -0.38259E-04 2274 0.184E-02 0.584E-02
DAV: 4 -0.242902928058E+04 0.23823E-04 -0.36257E-04 2076 0.141E-02 0.420E-02
DAV: 5 -0.242902927800E+04 0.25811E-05 -0.18231E-04 2004 0.139E-02 0.302E-02
DAV: 6 -0.242902926493E+04 0.13069E-04 -0.57914E-05 1563 0.905E-03 0.820E-03
DAV: 7 -0.242902926446E+04 0.46962E-06 -0.99366E-06 1095 0.415E-03
171 F= -.24290293E+04 E0= -.24291132E+04 d E =-.233387E-02
curvature: -6.23 expect dE=-0.418E-01 dE for cont linesearch -0.395E-09
trial: gam= 0.92737 g(F)= 0.671E-02 g(S)= 0.000E+00 ort = 0.291E-05 (trialstep = 0.528E+00)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902744821E+04 0.18167E-02 -0.24160E+00 1704 0.189E+00 0.352E-01
DAV: 2 -0.242903194241E+04 -0.44942E-02 -0.52246E-02 1950 0.252E-01 0.209E-01
DAV: 3 -0.242903176630E+04 0.17610E-03 -0.38035E-03 2319 0.547E-02 0.198E-01
DAV: 4 -0.242903151277E+04 0.25353E-03 -0.42654E-03 2391 0.433E-02 0.134E-01
DAV: 5 -0.242903139500E+04 0.11776E-03 -0.12798E-03 2040 0.404E-02 0.480E-02
DAV: 6 -0.242903138183E+04 0.13176E-04 -0.37380E-04 2031 0.211E-02 0.259E-02
DAV: 7 -0.242903137586E+04 0.59718E-05 -0.48025E-05 1797 0.879E-03
172 F= -.24290314E+04 E0= -.24291159E+04 d E =-.211139E-02
trial-energy change: -0.002111 1 .order -0.002087 -0.003542 -0.000632
step: 0.6425(harm= 0.6425) dis= 0.01043 next Energy= -2429.031420 (dE=-0.216E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903124771E+04 0.13412E-03 -0.11436E-01 1716 0.411E-01 0.805E-02
DAV: 2 -0.242903147470E+04 -0.22699E-03 -0.25923E-03 1968 0.560E-02 0.466E-02
DAV: 3 -0.242903146715E+04 0.75489E-05 -0.21134E-04 1950 0.126E-02 0.436E-02
DAV: 4 -0.242903145438E+04 0.12768E-04 -0.20151E-04 1626 0.981E-03 0.294E-02
DAV: 5 -0.242903145102E+04 0.33590E-05 -0.66499E-05 1716 0.969E-03
173 F= -.24290315E+04 E0= -.24291161E+04 d E =-.218656E-02
curvature: -5.81 expect dE=-0.364E-01 dE for cont linesearch -0.764E-06
trial: gam= 0.90507 g(F)= 0.627E-02 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.551E+00)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242902983169E+04 0.16227E-02 -0.22916E+00 1704 0.184E+00 0.344E-01
DAV: 2 -0.242903407863E+04 -0.42469E-02 -0.49085E-02 1941 0.245E-01 0.193E-01
DAV: 3 -0.242903379540E+04 0.28323E-03 -0.15168E-03 2112 0.453E-02 0.140E-01
DAV: 4 -0.242903386841E+04 -0.73009E-04 -0.29761E-03 2463 0.453E-02 0.171E-01
DAV: 5 -0.242903359704E+04 0.27137E-03 -0.24967E-03 2256 0.411E-02 0.474E-02
DAV: 6 -0.242903360732E+04 -0.10279E-04 -0.38930E-04 1968 0.189E-02 0.278E-02
DAV: 7 -0.242903360037E+04 0.69465E-05 -0.53385E-05 1824 0.970E-03
174 F= -.24290336E+04 E0= -.24291178E+04 d E =-.214935E-02
trial-energy change: -0.002149 1 .order -0.002168 -0.003516 -0.000820
step: 0.7183(harm= 0.7183) dis= 0.01045 next Energy= -2429.033744 (dE=-0.229E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903334616E+04 0.26116E-03 -0.21243E-01 1716 0.560E-01 0.108E-01
DAV: 2 -0.242903375609E+04 -0.40993E-03 -0.46697E-03 1941 0.756E-02 0.584E-02
DAV: 3 -0.242903372979E+04 0.26298E-04 -0.11131E-04 2085 0.139E-02 0.404E-02
DAV: 4 -0.242903374070E+04 -0.10904E-04 -0.24572E-04 1968 0.148E-02 0.514E-02
DAV: 5 -0.242903371324E+04 0.27458E-04 -0.21877E-04 2076 0.129E-02 0.154E-02
DAV: 6 -0.242903371382E+04 -0.58227E-06 -0.35224E-05 1374 0.594E-03
175 F= -.24290337E+04 E0= -.24291177E+04 d E =-.226280E-02
curvature: -5.96 expect dE=-0.384E-01 dE for cont linesearch -0.757E-06
trial: gam= 1.05584 g(F)= 0.644E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.498E+00)
search vector abs. value= 0.124E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903218580E+04 0.15274E-02 -0.21604E+00 1704 0.179E+00 0.332E-01
DAV: 2 -0.242903617267E+04 -0.39869E-02 -0.46415E-02 1932 0.238E-01 0.188E-01
DAV: 3 -0.242903594819E+04 0.22448E-03 -0.19795E-03 2130 0.471E-02 0.145E-01
DAV: 4 -0.242903592379E+04 0.24403E-04 -0.27189E-03 2409 0.408E-02 0.146E-01
DAV: 5 -0.242903575768E+04 0.16611E-03 -0.20360E-03 2229 0.395E-02 0.553E-02
DAV: 6 -0.242903573931E+04 0.18370E-04 -0.46337E-04 2040 0.205E-02 0.251E-02
DAV: 7 -0.242903573453E+04 0.47723E-05 -0.53164E-05 1833 0.940E-03
176 F= -.24290357E+04 E0= -.24291200E+04 d E =-.202071E-02
trial-energy change: -0.002021 1 .order -0.002008 -0.003147 -0.000869
step: 0.6881(harm= 0.6881) dis= 0.01047 next Energy= -2429.035888 (dE=-0.217E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903534762E+04 0.39169E-03 -0.31534E-01 1716 0.682E-01 0.130E-01
DAV: 2 -0.242903594602E+04 -0.59840E-03 -0.68952E-03 1941 0.917E-02 0.718E-02
DAV: 3 -0.242903591209E+04 0.33927E-04 -0.26256E-04 2112 0.186E-02 0.539E-02
DAV: 4 -0.242903590933E+04 0.27637E-05 -0.40098E-04 2274 0.155E-02 0.537E-02
DAV: 5 -0.242903588627E+04 0.23051E-04 -0.28588E-04 2139 0.158E-02 0.258E-02
DAV: 6 -0.242903587960E+04 0.66781E-05 -0.59196E-05 1644 0.874E-03
177 F= -.24290359E+04 E0= -.24291204E+04 d E =-.216577E-02
curvature: -6.76 expect dE=-0.515E-01 dE for cont linesearch -0.944E-06
trial: gam= 1.14648 g(F)= 0.761E-02 g(S)= 0.000E+00 ort =-0.132E-03 (trialstep = 0.390E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903484051E+04 0.10458E-02 -0.18581E+00 1704 0.165E+00 0.303E-01
DAV: 2 -0.242903830142E+04 -0.34609E-02 -0.39726E-02 1932 0.220E-01 0.172E-01
DAV: 3 -0.242903806790E+04 0.23352E-03 -0.98439E-04 2079 0.390E-02 0.116E-01
DAV: 4 -0.242903805665E+04 0.11251E-04 -0.12590E-03 2202 0.359E-02 0.100E-01
DAV: 5 -0.242903793890E+04 0.11775E-03 -0.97022E-04 2121 0.309E-02 0.366E-02
DAV: 6 -0.242903793912E+04 -0.21873E-06 -0.22070E-04 2031 0.141E-02 0.265E-02
DAV: 7 -0.242903793198E+04 0.71407E-05 -0.33617E-05 1239 0.727E-03
178 F= -.24290379E+04 E0= -.24291228E+04 d E =-.205238E-02
trial-energy change: -0.002052 1 .order -0.002037 -0.002913 -0.001162
step: 0.6494(harm= 0.6494) dis= 0.01144 next Energy= -2429.038303 (dE=-0.242E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903694510E+04 0.99402E-03 -0.81986E-01 1716 0.110E+00 0.203E-01
DAV: 2 -0.242903849593E+04 -0.15508E-02 -0.17674E-02 1941 0.147E-01 0.114E-01
DAV: 3 -0.242903839311E+04 0.10283E-03 -0.38799E-04 2085 0.262E-02 0.767E-02
DAV: 4 -0.242903838884E+04 0.42704E-05 -0.38874E-04 2112 0.249E-02 0.654E-02
DAV: 5 -0.242903833255E+04 0.56281E-04 -0.28052E-04 2076 0.222E-02 0.268E-02
DAV: 6 -0.242903833088E+04 0.16726E-05 -0.11771E-04 1950 0.998E-03 0.182E-02
DAV: 7 -0.242903832677E+04 0.41089E-05 -0.16035E-05 1077 0.506E-03
179 F= -.24290383E+04 E0= -.24291232E+04 d E =-.244718E-02
curvature: -7.42 expect dE=-0.539E-01 dE for cont linesearch -0.105E-06
trial: gam= 0.88820 g(F)= 0.727E-02 g(S)= 0.000E+00 ort = 0.492E-04 (trialstep = 0.442E+00)
search vector abs. value= 0.142E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903722571E+04 0.11052E-02 -0.20200E+00 1704 0.172E+00 0.319E-01
DAV: 2 -0.242904097951E+04 -0.37538E-02 -0.43885E-02 1959 0.232E-01 0.185E-01
DAV: 3 -0.242904075028E+04 0.22922E-03 -0.16893E-03 2112 0.485E-02 0.141E-01
DAV: 4 -0.242904066770E+04 0.82580E-04 -0.16786E-03 2328 0.411E-02 0.126E-01
DAV: 5 -0.242904058991E+04 0.77795E-04 -0.20617E-03 2202 0.384E-02 0.826E-02
DAV: 6 -0.242904052067E+04 0.69241E-04 -0.59855E-04 2049 0.223E-02 0.258E-02
DAV: 7 -0.242904051995E+04 0.71549E-06 -0.81075E-05 1905 0.998E-03
180 F= -.24290405E+04 E0= -.24291252E+04 d E =-.219318E-02
trial-energy change: -0.002193 1 .order -0.002184 -0.003232 -0.001137
step: 0.6821(harm= 0.6821) dis= 0.01062 next Energy= -2429.040820 (dE=-0.249E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903982540E+04 0.69527E-03 -0.59567E-01 1716 0.936E-01 0.176E-01
DAV: 2 -0.242904095357E+04 -0.11282E-02 -0.13105E-02 1959 0.127E-01 0.100E-01
DAV: 3 -0.242904088419E+04 0.69383E-04 -0.41752E-04 2103 0.263E-02 0.730E-02
DAV: 4 -0.242904086506E+04 0.19130E-04 -0.40740E-04 2256 0.227E-02 0.658E-02
DAV: 5 -0.242904084111E+04 0.23952E-04 -0.56686E-04 2166 0.213E-02 0.466E-02
DAV: 6 -0.242904081930E+04 0.21808E-04 -0.19903E-04 2022 0.124E-02 0.150E-02
DAV: 7 -0.242904081860E+04 0.70184E-06 -0.24376E-05 1338 0.578E-03
181 F= -.24290408E+04 E0= -.24291253E+04 d E =-.249182E-02
curvature: -6.62 expect dE=-0.473E-01 dE for cont linesearch -0.434E-06
trial: gam= 1.04970 g(F)= 0.714E-02 g(S)= 0.000E+00 ort =-0.964E-04 (trialstep = 0.426E+00)
search vector abs. value= 0.163E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242903939999E+04 0.14193E-02 -0.21236E+00 1704 0.177E+00 0.330E-01
DAV: 2 -0.242904336692E+04 -0.39669E-02 -0.45273E-02 1932 0.236E-01 0.190E-01
DAV: 3 -0.242904318211E+04 0.18481E-03 -0.17156E-03 2166 0.510E-02 0.155E-01
DAV: 4 -0.242904302175E+04 0.16036E-03 -0.16964E-03 2292 0.417E-02 0.120E-01
DAV: 5 -0.242904299878E+04 0.22970E-04 -0.20474E-03 2166 0.400E-02 0.925E-02
DAV: 6 -0.242904290253E+04 0.96255E-04 -0.62329E-04 2076 0.221E-02 0.254E-02
DAV: 7 -0.242904290394E+04 -0.14162E-05 -0.68961E-05 1860 0.100E-02
182 F= -.24290429E+04 E0= -.24291273E+04 d E =-.208535E-02
trial-energy change: -0.002085 1 .order -0.002066 -0.003000 -0.001132
step: 0.6840(harm= 0.6840) dis= 0.01121 next Energy= -2429.043227 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904190904E+04 0.99349E-03 -0.78039E-01 1716 0.107E+00 0.202E-01
DAV: 2 -0.242904339176E+04 -0.14827E-02 -0.16817E-02 1941 0.144E-01 0.115E-01
DAV: 3 -0.242904332556E+04 0.66203E-04 -0.60022E-04 2157 0.311E-02 0.937E-02
DAV: 4 -0.242904326980E+04 0.55761E-04 -0.63165E-04 2256 0.256E-02 0.732E-02
DAV: 5 -0.242904325756E+04 0.12239E-04 -0.72825E-04 2139 0.248E-02 0.549E-02
DAV: 6 -0.242904322384E+04 0.33721E-04 -0.23112E-04 2058 0.135E-02 0.158E-02
DAV: 7 -0.242904322342E+04 0.41751E-06 -0.24895E-05 1437 0.641E-03
183 F= -.24290432E+04 E0= -.24291277E+04 d E =-.240482E-02
curvature: -7.93 expect dE=-0.660E-01 dE for cont linesearch -0.108E-05
trial: gam= 1.10859 g(F)= 0.832E-02 g(S)= 0.000E+00 ort =-0.149E-03 (trialstep = 0.374E+00)
search vector abs. value= 0.209E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904192242E+04 0.13014E-02 -0.21116E+00 1704 0.176E+00 0.323E-01
DAV: 2 -0.242904582079E+04 -0.38984E-02 -0.44806E-02 1914 0.234E-01 0.180E-01
DAV: 3 -0.242904553839E+04 0.28240E-03 -0.94563E-04 2076 0.394E-02 0.118E-01
DAV: 4 -0.242904562179E+04 -0.83408E-04 -0.21030E-03 2346 0.433E-02 0.149E-01
DAV: 5 -0.242904541400E+04 0.20779E-03 -0.21139E-03 2373 0.347E-02 0.515E-02
DAV: 6 -0.242904541300E+04 0.10048E-05 -0.28723E-04 1977 0.162E-02 0.237E-02
DAV: 7 -0.242904540800E+04 0.49928E-05 -0.47468E-05 1707 0.889E-03
184 F= -.24290454E+04 E0= -.24291298E+04 d E =-.218458E-02
trial-energy change: -0.002185 1 .order -0.002183 -0.003048 -0.001317
step: 0.6579(harm= 0.6579) dis= 0.01194 next Energy= -2429.045907 (dE=-0.268E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904385522E+04 0.15578E-02 -0.12217E+00 1704 0.134E+00 0.247E-01
DAV: 2 -0.242904612175E+04 -0.22665E-02 -0.26024E-02 1923 0.178E-01 0.137E-01
DAV: 3 -0.242904595878E+04 0.16297E-03 -0.55579E-04 2070 0.303E-02 0.890E-02
DAV: 4 -0.242904599589E+04 -0.37103E-04 -0.12363E-03 2337 0.332E-02 0.110E-01
DAV: 5 -0.242904588177E+04 0.11411E-03 -0.11802E-03 2364 0.263E-02 0.394E-02
DAV: 6 -0.242904587823E+04 0.35407E-05 -0.16022E-04 1977 0.126E-02 0.185E-02
DAV: 7 -0.242904587397E+04 0.42610E-05 -0.25837E-05 1428 0.708E-03
185 F= -.24290459E+04 E0= -.24291300E+04 d E =-.265055E-02
curvature: -8.42 expect dE=-0.695E-01 dE for cont linesearch -0.302E-06
trial: gam= 0.95014 g(F)= 0.826E-02 g(S)= 0.000E+00 ort =-0.866E-04 (trialstep = 0.431E+00)
search vector abs. value= 0.197E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904392805E+04 0.19502E-02 -0.26513E+00 1704 0.197E+00 0.362E-01
DAV: 2 -0.242904879386E+04 -0.48658E-02 -0.56291E-02 1932 0.262E-01 0.206E-01
DAV: 3 -0.242904848081E+04 0.31305E-03 -0.20091E-03 2175 0.476E-02 0.154E-01
DAV: 4 -0.242904853611E+04 -0.55297E-04 -0.40908E-03 2490 0.454E-02 0.170E-01
DAV: 5 -0.242904823280E+04 0.30330E-03 -0.16516E-03 2193 0.414E-02 0.381E-02
DAV: 6 -0.242904825853E+04 -0.25731E-04 -0.28922E-04 1995 0.195E-02 0.265E-02
DAV: 7 -0.242904825252E+04 0.60126E-05 -0.43041E-05 1743 0.843E-03
186 F= -.24290483E+04 E0= -.24291323E+04 d E =-.237855E-02
trial-energy change: -0.002379 1 .order -0.002349 -0.003520 -0.001179
step: 0.6472(harm= 0.6472) dis= 0.01107 next Energy= -2429.048520 (dE=-0.265E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904743625E+04 0.82228E-03 -0.67258E-01 1704 0.994E-01 0.185E-01
DAV: 2 -0.242904869618E+04 -0.12599E-02 -0.14459E-02 1932 0.133E-01 0.104E-01
DAV: 3 -0.242904861890E+04 0.77282E-04 -0.52109E-04 2157 0.245E-02 0.769E-02
DAV: 4 -0.242904862776E+04 -0.88635E-05 -0.97288E-04 2391 0.227E-02 0.834E-02
DAV: 5 -0.242904856473E+04 0.63031E-04 -0.49683E-04 2211 0.214E-02 0.287E-02
DAV: 6 -0.242904856288E+04 0.18532E-05 -0.83395E-05 1959 0.111E-02
187 F= -.24290486E+04 E0= -.24291325E+04 d E =-.268891E-02
curvature: -7.78 expect dE=-0.583E-01 dE for cont linesearch -0.579E-08
trial: gam= 0.90434 g(F)= 0.749E-02 g(S)= 0.000E+00 ort = 0.121E-04 (trialstep = 0.474E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904637422E+04 0.21905E-02 -0.26912E+00 1704 0.199E+00 0.367E-01
DAV: 2 -0.242905134738E+04 -0.49732E-02 -0.57587E-02 1932 0.265E-01 0.214E-01
DAV: 3 -0.242905103642E+04 0.31096E-03 -0.21684E-03 2112 0.527E-02 0.154E-01
DAV: 4 -0.242905089470E+04 0.14172E-03 -0.19288E-03 2184 0.433E-02 0.116E-01
DAV: 5 -0.242905079734E+04 0.97363E-04 -0.14372E-03 2094 0.384E-02 0.627E-02
DAV: 6 -0.242905076876E+04 0.28582E-04 -0.43502E-04 2076 0.194E-02 0.304E-02
DAV: 7 -0.242905076100E+04 0.77548E-05 -0.59823E-05 1788 0.100E-02
188 F= -.24290508E+04 E0= -.24291352E+04 d E =-.219812E-02
trial-energy change: -0.002198 1 .order -0.002197 -0.003554 -0.000840
step: 0.6205(harm= 0.6205) dis= 0.00990 next Energy= -2429.050890 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905045129E+04 0.31747E-03 -0.25827E-01 1716 0.617E-01 0.116E-01
DAV: 2 -0.242905094373E+04 -0.49244E-03 -0.56413E-03 1950 0.831E-02 0.664E-02
DAV: 3 -0.242905091332E+04 0.30417E-04 -0.17548E-04 2094 0.171E-02 0.474E-02
DAV: 4 -0.242905089843E+04 0.14884E-04 -0.14120E-04 1941 0.142E-02 0.345E-02
DAV: 5 -0.242905088209E+04 0.16340E-04 -0.80404E-05 1950 0.129E-02 0.899E-03
DAV: 6 -0.242905088138E+04 0.71619E-06 -0.21968E-05 1518 0.641E-03
189 F= -.24290509E+04 E0= -.24291356E+04 d E =-.231850E-02
curvature: -6.96 expect dE=-0.474E-01 dE for cont linesearch -0.622E-08
trial: gam= 0.92606 g(F)= 0.682E-02 g(S)= 0.000E+00 ort = 0.123E-04 (trialstep = 0.503E+00)
search vector abs. value= 0.151E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904842143E+04 0.24607E-02 -0.27779E+00 1704 0.202E+00 0.373E-01
DAV: 2 -0.242905358611E+04 -0.51647E-02 -0.59654E-02 1923 0.270E-01 0.214E-01
DAV: 3 -0.242905329899E+04 0.28712E-03 -0.21010E-03 2139 0.547E-02 0.166E-01
DAV: 4 -0.242905319635E+04 0.10264E-03 -0.24330E-03 2310 0.478E-02 0.150E-01
DAV: 5 -0.242905307152E+04 0.12483E-03 -0.27394E-03 2220 0.450E-02 0.897E-02
DAV: 6 -0.242905299022E+04 0.81302E-04 -0.76908E-04 2085 0.242E-02 0.292E-02
DAV: 7 -0.242905298924E+04 0.98016E-06 -0.87559E-05 1932 0.114E-02
190 F= -.24290530E+04 E0= -.24291379E+04 d E =-.210787E-02
trial-energy change: -0.002108 1 .order -0.002103 -0.003436 -0.000770
step: 0.6486(harm= 0.6486) dis= 0.00977 next Energy= -2429.053096 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905267872E+04 0.31150E-03 -0.23265E-01 1716 0.586E-01 0.112E-01
DAV: 2 -0.242905312952E+04 -0.45079E-03 -0.51325E-03 1941 0.793E-02 0.621E-02
DAV: 3 -0.242905310516E+04 0.24357E-04 -0.14028E-04 2094 0.161E-02 0.461E-02
DAV: 4 -0.242905309844E+04 0.67188E-05 -0.16573E-04 1878 0.142E-02 0.417E-02
DAV: 5 -0.242905308621E+04 0.12225E-04 -0.20129E-04 2031 0.138E-02 0.270E-02
DAV: 6 -0.242905307856E+04 0.76552E-05 -0.69956E-05 1446 0.755E-03
191 F= -.24290531E+04 E0= -.24291379E+04 d E =-.219718E-02
curvature: -7.18 expect dE=-0.508E-01 dE for cont linesearch -0.139E-05
trial: gam= 1.03759 g(F)= 0.707E-02 g(S)= 0.000E+00 ort =-0.171E-03 (trialstep = 0.475E+00)
search vector abs. value= 0.169E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905064938E+04 0.24368E-02 -0.27879E+00 1704 0.202E+00 0.372E-01
DAV: 2 -0.242905579776E+04 -0.51484E-02 -0.59284E-02 1923 0.269E-01 0.208E-01
DAV: 3 -0.242905543883E+04 0.35894E-03 -0.12357E-03 2076 0.475E-02 0.140E-01
DAV: 4 -0.242905550135E+04 -0.62518E-04 -0.19968E-03 2319 0.496E-02 0.150E-01
DAV: 5 -0.242905528806E+04 0.21328E-03 -0.24208E-03 2247 0.431E-02 0.796E-02
DAV: 6 -0.242905524190E+04 0.46162E-04 -0.68050E-04 2094 0.216E-02 0.295E-02
DAV: 7 -0.242905523880E+04 0.31004E-05 -0.72362E-05 1923 0.102E-02
192 F= -.24290552E+04 E0= -.24291402E+04 d E =-.216024E-02
trial-energy change: -0.002160 1 .order -0.002159 -0.003274 -0.001045
step: 0.6973(harm= 0.6973) dis= 0.01091 next Energy= -2429.055482 (dE=-0.240E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905441897E+04 0.82293E-03 -0.61284E-01 1704 0.949E-01 0.178E-01
DAV: 2 -0.242905558117E+04 -0.11622E-02 -0.13245E-02 1923 0.127E-01 0.975E-02
DAV: 3 -0.242905550613E+04 0.75043E-04 -0.25123E-04 2076 0.224E-02 0.645E-02
DAV: 4 -0.242905551329E+04 -0.71641E-05 -0.29492E-04 2193 0.229E-02 0.608E-02
DAV: 5 -0.242905547064E+04 0.42647E-04 -0.31894E-04 2166 0.198E-02 0.318E-02
DAV: 6 -0.242905546414E+04 0.65043E-05 -0.12241E-04 1959 0.940E-03 0.148E-02
DAV: 7 -0.242905546238E+04 0.17638E-05 -0.12511E-05 1131 0.457E-03
193 F= -.24290555E+04 E0= -.24291404E+04 d E =-.238382E-02
curvature: -8.57 expect dE=-0.712E-01 dE for cont linesearch -0.286E-06
trial: gam= 1.13294 g(F)= 0.831E-02 g(S)= 0.000E+00 ort =-0.753E-04 (trialstep = 0.390E+00)
search vector abs. value= 0.226E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905359332E+04 0.18708E-02 -0.24994E+00 1704 0.191E+00 0.347E-01
DAV: 2 -0.242905818782E+04 -0.45945E-02 -0.52809E-02 1932 0.253E-01 0.196E-01
DAV: 3 -0.242905785433E+04 0.33348E-03 -0.12085E-03 2085 0.423E-02 0.127E-01
DAV: 4 -0.242905791902E+04 -0.64685E-04 -0.29958E-03 2328 0.466E-02 0.143E-01
DAV: 5 -0.242905771446E+04 0.20456E-03 -0.20006E-03 2346 0.355E-02 0.536E-02
DAV: 6 -0.242905770768E+04 0.67762E-05 -0.30150E-04 1995 0.166E-02 0.257E-02
DAV: 7 -0.242905770236E+04 0.53163E-05 -0.52568E-05 1788 0.902E-03
194 F= -.24290577E+04 E0= -.24291425E+04 d E =-.223999E-02
trial-energy change: -0.002240 1 .order -0.002218 -0.003206 -0.001230
step: 0.6327(harm= 0.6327) dis= 0.01145 next Energy= -2429.058063 (dE=-0.260E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905648089E+04 0.12268E-02 -0.96860E-01 1704 0.119E+00 0.219E-01
DAV: 2 -0.242905828285E+04 -0.18020E-02 -0.20616E-02 1941 0.158E-01 0.122E-01
DAV: 3 -0.242905815519E+04 0.12766E-03 -0.45119E-04 2076 0.266E-02 0.782E-02
DAV: 4 -0.242905816255E+04 -0.73575E-05 -0.95181E-04 2283 0.292E-02 0.760E-02
DAV: 5 -0.242905810065E+04 0.61904E-04 -0.70219E-04 2283 0.215E-02 0.334E-02
DAV: 6 -0.242905809530E+04 0.53495E-05 -0.10823E-04 1923 0.985E-03 0.175E-02
DAV: 7 -0.242905809188E+04 0.34117E-05 -0.17386E-05 1158 0.568E-03
195 F= -.24290581E+04 E0= -.24291429E+04 d E =-.262951E-02
curvature: -8.68 expect dE=-0.673E-01 dE for cont linesearch -0.182E-06
trial: gam= 0.89339 g(F)= 0.776E-02 g(S)= 0.000E+00 ort = 0.687E-04 (trialstep = 0.439E+00)
search vector abs. value= 0.188E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905584001E+04 0.22553E-02 -0.26776E+00 1704 0.198E+00 0.365E-01
DAV: 2 -0.242906083121E+04 -0.49912E-02 -0.57362E-02 1923 0.264E-01 0.204E-01
DAV: 3 -0.242906049861E+04 0.33260E-03 -0.15029E-03 2085 0.468E-02 0.145E-01
DAV: 4 -0.242906060684E+04 -0.10823E-03 -0.30160E-03 2454 0.480E-02 0.181E-01
DAV: 5 -0.242906028984E+04 0.31700E-03 -0.27570E-03 2283 0.436E-02 0.556E-02
DAV: 6 -0.242906029626E+04 -0.64193E-05 -0.49326E-04 2004 0.204E-02 0.286E-02
DAV: 7 -0.242906029001E+04 0.62422E-05 -0.59338E-05 1869 0.981E-03
196 F= -.24290603E+04 E0= -.24291446E+04 d E =-.219813E-02
trial-energy change: -0.002198 1 .order -0.002165 -0.003428 -0.000903
step: 0.5953(harm= 0.5953) dis= 0.00983 next Energy= -2429.060419 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905984618E+04 0.45008E-03 -0.34275E-01 1704 0.710E-01 0.134E-01
DAV: 2 -0.242906050291E+04 -0.65673E-03 -0.74811E-03 1941 0.954E-02 0.729E-02
DAV: 3 -0.242906045923E+04 0.43683E-04 -0.14647E-04 2076 0.166E-02 0.484E-02
DAV: 4 -0.242906047355E+04 -0.14323E-04 -0.26154E-04 2256 0.180E-02 0.564E-02
DAV: 5 -0.242906043699E+04 0.36559E-04 -0.26366E-04 2184 0.154E-02 0.232E-02
DAV: 6 -0.242906043476E+04 0.22265E-05 -0.64305E-05 1491 0.722E-03
197 F= -.24290604E+04 E0= -.24291444E+04 d E =-.234288E-02
curvature: -7.16 expect dE=-0.504E-01 dE for cont linesearch -0.100E-05
trial: gam= 0.95330 g(F)= 0.704E-02 g(S)= 0.000E+00 ort =-0.162E-03 (trialstep = 0.470E+00)
search vector abs. value= 0.178E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242905786266E+04 0.25743E-02 -0.28862E+00 1704 0.206E+00 0.380E-01
DAV: 2 -0.242906325248E+04 -0.53898E-02 -0.61633E-02 1923 0.274E-01 0.219E-01
DAV: 3 -0.242906292483E+04 0.32765E-03 -0.16997E-03 2094 0.550E-02 0.158E-01
DAV: 4 -0.242906279233E+04 0.13250E-03 -0.12579E-03 2184 0.458E-02 0.126E-01
DAV: 5 -0.242906274461E+04 0.47725E-04 -0.21346E-03 2175 0.443E-02 0.102E-01
DAV: 6 -0.242906263415E+04 0.11046E-03 -0.94481E-04 2193 0.248E-02 0.292E-02
DAV: 7 -0.242906263788E+04 -0.37308E-05 -0.85774E-05 1950 0.106E-02
198 F= -.24290626E+04 E0= -.24291467E+04 d E =-.220311E-02
trial-energy change: -0.002203 1 .order -0.002180 -0.003234 -0.001127
step: 0.7211(harm= 0.7211) dis= 0.01160 next Energy= -2429.062916 (dE=-0.248E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906152868E+04 0.11055E-02 -0.82609E-01 1704 0.110E+00 0.206E-01
DAV: 2 -0.242906310834E+04 -0.15797E-02 -0.17886E-02 1923 0.148E-01 0.117E-01
DAV: 3 -0.242906301754E+04 0.90802E-04 -0.46904E-04 2094 0.295E-02 0.840E-02
DAV: 4 -0.242906298092E+04 0.36623E-04 -0.34178E-04 2121 0.245E-02 0.647E-02
DAV: 5 -0.242906296303E+04 0.17890E-04 -0.48761E-04 2121 0.235E-02 0.492E-02
DAV: 6 -0.242906293850E+04 0.24526E-04 -0.24260E-04 2067 0.127E-02 0.163E-02
DAV: 7 -0.242906293836E+04 0.14156E-06 -0.21446E-05 1293 0.569E-03
199 F= -.24290629E+04 E0= -.24291470E+04 d E =-.250360E-02
curvature: -9.30 expect dE=-0.735E-01 dE for cont linesearch -0.322E-06
trial: gam= 1.08427 g(F)= 0.791E-02 g(S)= 0.000E+00 ort = 0.784E-04 (trialstep = 0.426E+00)
search vector abs. value= 0.217E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906044542E+04 0.24931E-02 -0.28785E+00 1704 0.205E+00 0.377E-01
DAV: 2 -0.242906579935E+04 -0.53539E-02 -0.62170E-02 1923 0.274E-01 0.228E-01
DAV: 3 -0.242906553892E+04 0.26043E-03 -0.45645E-03 2229 0.591E-02 0.195E-01
DAV: 4 -0.242906530482E+04 0.23411E-03 -0.43383E-03 2274 0.459E-02 0.144E-01
DAV: 5 -0.242906524267E+04 0.62149E-04 -0.18000E-03 2184 0.451E-02 0.912E-02
DAV: 6 -0.242906513918E+04 0.10349E-03 -0.57859E-04 2067 0.283E-02 0.278E-02
DAV: 7 -0.242906513872E+04 0.45185E-06 -0.11399E-04 1995 0.114E-02 0.201E-02
DAV: 8 -0.242906513268E+04 0.60448E-05 -0.32814E-05 1410 0.761E-03
200 F= -.24290651E+04 E0= -.24291496E+04 d E =-.219432E-02
trial-energy change: -0.002194 1 .order -0.002211 -0.003405 -0.001016
step: 0.6072(harm= 0.6072) dis= 0.01083 next Energy= -2429.065365 (dE=-0.243E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906446199E+04 0.67674E-03 -0.52127E-01 1704 0.875E-01 0.161E-01
DAV: 2 -0.242906543708E+04 -0.97509E-03 -0.11320E-02 1950 0.117E-01 0.972E-02
DAV: 3 -0.242906538942E+04 0.47652E-04 -0.82943E-04 2229 0.258E-02 0.825E-02
DAV: 4 -0.242906534472E+04 0.44706E-04 -0.74736E-04 2265 0.201E-02 0.618E-02
DAV: 5 -0.242906533053E+04 0.14192E-04 -0.36172E-04 2103 0.198E-02 0.395E-02
DAV: 6 -0.242906530918E+04 0.21348E-04 -0.11969E-04 2058 0.128E-02 0.119E-02
DAV: 7 -0.242906530857E+04 0.61010E-06 -0.22707E-05 1383 0.555E-03
201 F= -.24290653E+04 E0= -.24291501E+04 d E =-.237021E-02
curvature: -8.23 expect dE=-0.632E-01 dE for cont linesearch -0.237E-05
trial: gam= 0.97841 g(F)= 0.768E-02 g(S)= 0.000E+00 ort =-0.250E-03 (trialstep = 0.462E+00)
search vector abs. value= 0.215E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906186780E+04 0.34414E-02 -0.34212E+00 1704 0.224E+00 0.407E-01
DAV: 2 -0.242906821256E+04 -0.63448E-02 -0.73411E-02 1923 0.298E-01 0.243E-01
DAV: 3 -0.242906793870E+04 0.27386E-03 -0.48752E-03 2265 0.615E-02 0.217E-01
DAV: 4 -0.242906767853E+04 0.26017E-03 -0.54331E-03 2355 0.503E-02 0.162E-01
DAV: 5 -0.242906750679E+04 0.17174E-03 -0.17387E-03 2094 0.476E-02 0.614E-02
DAV: 6 -0.242906748042E+04 0.26368E-04 -0.51920E-04 2040 0.250E-02 0.295E-02
DAV: 7 -0.242906747460E+04 0.58277E-05 -0.75361E-05 1950 0.104E-02
202 F= -.24290675E+04 E0= -.24291522E+04 d E =-.216603E-02
trial-energy change: -0.002166 1 .order -0.002104 -0.003438 -0.000771
step: 0.5761(harm= 0.5957) dis= 0.01029 next Energy= -2429.067571 (dE=-0.226E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906722455E+04 0.25587E-03 -0.20856E-01 1704 0.554E-01 0.105E-01
DAV: 2 -0.242906763374E+04 -0.40919E-03 -0.46417E-03 1932 0.747E-02 0.606E-02
DAV: 3 -0.242906761985E+04 0.13890E-04 -0.32139E-04 2184 0.155E-02 0.536E-02
DAV: 4 -0.242906760439E+04 0.15459E-04 -0.32914E-04 1833 0.125E-02 0.401E-02
DAV: 5 -0.242906759832E+04 0.60697E-05 -0.11198E-04 1968 0.123E-02 0.202E-02
DAV: 6 -0.242906759364E+04 0.46819E-05 -0.30849E-05 1446 0.701E-03
203 F= -.24290676E+04 E0= -.24291522E+04 d E =-.228507E-02
curvature: -8.41 expect dE=-0.539E-01 dE for cont linesearch -0.435E-05
trial: gam= 0.74472 g(F)= 0.640E-02 g(S)= 0.000E+00 ort = 0.333E-03 (trialstep = 0.485E+00)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906591307E+04 0.16852E-02 -0.22248E+00 1704 0.181E+00 0.344E-01
DAV: 2 -0.242907007033E+04 -0.41573E-02 -0.47932E-02 1941 0.242E-01 0.189E-01
DAV: 3 -0.242906977677E+04 0.29356E-03 -0.11223E-03 2085 0.459E-02 0.133E-01
DAV: 4 -0.242906978004E+04 -0.32714E-05 -0.15029E-03 2301 0.440E-02 0.135E-01
DAV: 5 -0.242906963643E+04 0.14361E-03 -0.21518E-03 2238 0.396E-02 0.787E-02
DAV: 6 -0.242906958489E+04 0.51535E-04 -0.66862E-04 2121 0.215E-02 0.265E-02
DAV: 7 -0.242906958371E+04 0.11830E-05 -0.70560E-05 1941 0.988E-03
204 F= -.24290696E+04 E0= -.24291542E+04 d E =-.199008E-02
trial-energy change: -0.001990 1 .order -0.001983 -0.003226 -0.000740
step: 0.6293(harm= 0.6293) dis= 0.00884 next Energy= -2429.069687 (dE=-0.209E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906934525E+04 0.23964E-03 -0.19766E-01 1704 0.540E-01 0.106E-01
DAV: 2 -0.242906972993E+04 -0.38468E-03 -0.43771E-03 1959 0.732E-02 0.563E-02
DAV: 3 -0.242906970356E+04 0.26370E-04 -0.89538E-05 2085 0.138E-02 0.380E-02
DAV: 4 -0.242906970262E+04 0.94532E-06 -0.90354E-05 1860 0.133E-02
205 F= -.24290697E+04 E0= -.24291544E+04 d E =-.210898E-02
curvature: -5.96 expect dE=-0.346E-01 dE for cont linesearch -0.478E-05
trial: gam= 0.99897 g(F)= 0.581E-02 g(S)= 0.000E+00 ort = 0.318E-03 (trialstep = 0.490E+00)
search vector abs. value= 0.132E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906778304E+04 0.19205E-02 -0.23032E+00 1704 0.184E+00 0.335E-01
DAV: 2 -0.242907200097E+04 -0.42179E-02 -0.48580E-02 1932 0.243E-01 0.197E-01
DAV: 3 -0.242907181029E+04 0.19068E-03 -0.26658E-03 2229 0.495E-02 0.165E-01
DAV: 4 -0.242907168931E+04 0.12098E-03 -0.29125E-03 2373 0.416E-02 0.140E-01
DAV: 5 -0.242907155109E+04 0.13822E-03 -0.16067E-03 2112 0.396E-02 0.473E-02
DAV: 6 -0.242907154090E+04 0.10194E-04 -0.35448E-04 2040 0.192E-02 0.250E-02
DAV: 7 -0.242907153480E+04 0.60984E-05 -0.42795E-05 1743 0.868E-03
206 F= -.24290715E+04 E0= -.24291564E+04 d E =-.183218E-02
trial-energy change: -0.001832 1 .order -0.001884 -0.003000 -0.000769
step: 0.7011(harm= 0.6586) dis= 0.01021 next Energy= -2429.071696 (dE=-0.199E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907093229E+04 0.60861E-03 -0.43092E-01 1704 0.796E-01 0.146E-01
DAV: 2 -0.242907174827E+04 -0.81598E-03 -0.92834E-03 1941 0.106E-01 0.822E-02
DAV: 3 -0.242907169146E+04 0.56807E-04 -0.18408E-04 2076 0.183E-02 0.533E-02
DAV: 4 -0.242907169545E+04 -0.39914E-05 -0.35058E-04 2184 0.195E-02 0.513E-02
DAV: 5 -0.242907166547E+04 0.29983E-04 -0.32357E-04 2229 0.151E-02 0.240E-02
DAV: 6 -0.242907166191E+04 0.35550E-05 -0.52751E-05 1509 0.700E-03
207 F= -.24290717E+04 E0= -.24291570E+04 d E =-.195929E-02
curvature: -6.66 expect dE=-0.534E-01 dE for cont linesearch -0.579E-05
trial: gam= 1.36051 g(F)= 0.803E-02 g(S)= 0.000E+00 ort =-0.339E-03 (trialstep = 0.279E+00)
search vector abs. value= 0.252E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907098066E+04 0.68481E-03 -0.14455E+00 1704 0.146E+00 0.264E-01
DAV: 2 -0.242907363996E+04 -0.26593E-02 -0.30455E-02 1932 0.192E-01 0.149E-01
DAV: 3 -0.242907347075E+04 0.16921E-03 -0.77459E-04 2076 0.340E-02 0.102E-01
DAV: 4 -0.242907352565E+04 -0.54906E-04 -0.14169E-03 2355 0.358E-02 0.121E-01
DAV: 5 -0.242907338811E+04 0.13754E-03 -0.13723E-03 2292 0.316E-02 0.504E-02
DAV: 6 -0.242907337567E+04 0.12449E-04 -0.32995E-04 2040 0.152E-02 0.211E-02
DAV: 7 -0.242907337311E+04 0.25598E-05 -0.34718E-05 1545 0.729E-03
208 F= -.24290734E+04 E0= -.24291586E+04 d E =-.171119E-02
trial-energy change: -0.001711 1 .order -0.001696 -0.002114 -0.001278
step: 0.7063(harm= 0.7063) dis= 0.01428 next Energy= -2429.074334 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242906870053E+04 0.46751E-02 -0.33781E+00 1704 0.223E+00 0.402E-01
DAV: 2 -0.242907492362E+04 -0.62231E-02 -0.71080E-02 1932 0.294E-01 0.227E-01
DAV: 3 -0.242907451310E+04 0.41052E-03 -0.16234E-03 2076 0.509E-02 0.152E-01
DAV: 4 -0.242907466106E+04 -0.14796E-03 -0.31078E-03 2364 0.552E-02 0.182E-01
DAV: 5 -0.242907433678E+04 0.32427E-03 -0.31151E-03 2274 0.475E-02 0.783E-02
DAV: 6 -0.242907430559E+04 0.31188E-04 -0.73547E-04 2004 0.226E-02 0.322E-02
DAV: 7 -0.242907430084E+04 0.47500E-05 -0.81561E-05 1923 0.111E-02
209 F= -.24290743E+04 E0= -.24291592E+04 d E =-.263893E-02
curvature: -11.75 expect dE=-0.119E+00 dE for cont linesearch -0.234E-05
trial: gam= 1.13875 g(F)= 0.101E-01 g(S)= 0.000E+00 ort =-0.224E-03 (trialstep = 0.273E+00)
search vector abs. value= 0.336E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907319791E+04 0.11077E-02 -0.18937E+00 1704 0.167E+00 0.306E-01
DAV: 2 -0.242907678683E+04 -0.35889E-02 -0.41103E-02 1914 0.223E-01 0.180E-01
DAV: 3 -0.242907660492E+04 0.18190E-03 -0.25251E-03 2211 0.462E-02 0.145E-01
DAV: 4 -0.242907647898E+04 0.12594E-03 -0.24135E-03 2274 0.349E-02 0.110E-01
DAV: 5 -0.242907646678E+04 0.12196E-04 -0.13238E-03 2220 0.358E-02 0.842E-02
DAV: 6 -0.242907637719E+04 0.89597E-04 -0.43219E-04 2067 0.229E-02 0.205E-02
DAV: 7 -0.242907638050E+04 -0.33114E-05 -0.63214E-05 1959 0.939E-03
210 F= -.24290764E+04 E0= -.24291611E+04 d E =-.207966E-02
trial-energy change: -0.002080 1 .order -0.002076 -0.002694 -0.001458
step: 0.5955(harm= 0.5955) dis= 0.01410 next Energy= -2429.077237 (dE=-0.294E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907282617E+04 0.35510E-02 -0.26351E+00 1704 0.197E+00 0.360E-01
DAV: 2 -0.242907777685E+04 -0.49507E-02 -0.56916E-02 1932 0.263E-01 0.209E-01
DAV: 3 -0.242907749182E+04 0.28503E-03 -0.30888E-03 2175 0.529E-02 0.163E-01
DAV: 4 -0.242907735765E+04 0.13416E-03 -0.33567E-03 2283 0.413E-02 0.133E-01
DAV: 5 -0.242907729207E+04 0.65582E-04 -0.18881E-03 2229 0.425E-02 0.921E-02
DAV: 6 -0.242907718807E+04 0.10400E-03 -0.57546E-04 2067 0.264E-02 0.251E-02
DAV: 7 -0.242907718859E+04 -0.52567E-06 -0.87866E-05 1995 0.115E-02
211 F= -.24290772E+04 E0= -.24291614E+04 d E =-.288775E-02
curvature: -10.15 expect dE=-0.924E-01 dE for cont linesearch -0.165E-05
trial: gam= 0.89306 g(F)= 0.911E-02 g(S)= 0.000E+00 ort =-0.234E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.277E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907533566E+04 0.18524E-02 -0.23829E+00 1704 0.187E+00 0.349E-01
DAV: 2 -0.242907988136E+04 -0.45457E-02 -0.52653E-02 1932 0.251E-01 0.216E-01
DAV: 3 -0.242907976427E+04 0.11709E-03 -0.60329E-03 2310 0.587E-02 0.218E-01
DAV: 4 -0.242907938292E+04 0.38135E-03 -0.43858E-03 2346 0.432E-02 0.122E-01
DAV: 5 -0.242907936435E+04 0.18576E-04 -0.95598E-04 2076 0.408E-02 0.724E-02
DAV: 6 -0.242907929723E+04 0.67116E-04 -0.44261E-04 2067 0.246E-02 0.247E-02
DAV: 7 -0.242907929477E+04 0.24667E-05 -0.74768E-05 1995 0.979E-03
212 F= -.24290793E+04 E0= -.24291640E+04 d E =-.210617E-02
trial-energy change: -0.002106 1 .order -0.002101 -0.003006 -0.001197
step: 0.5612(harm= 0.5612) dis= 0.01220 next Energy= -2429.079686 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907795688E+04 0.13404E-02 -0.10447E+00 1704 0.124E+00 0.233E-01
DAV: 2 -0.242907996392E+04 -0.20070E-02 -0.23201E-02 1932 0.167E-01 0.143E-01
DAV: 3 -0.242907991579E+04 0.48129E-04 -0.26906E-03 2319 0.388E-02 0.143E-01
DAV: 4 -0.242907975001E+04 0.16578E-03 -0.18810E-03 2355 0.286E-02 0.807E-02
DAV: 5 -0.242907974189E+04 0.81195E-05 -0.42193E-04 2058 0.274E-02 0.484E-02
DAV: 6 -0.242907971124E+04 0.30655E-04 -0.20511E-04 2076 0.166E-02 0.165E-02
DAV: 7 -0.242907970983E+04 0.14056E-05 -0.32764E-05 1518 0.670E-03
213 F= -.24290797E+04 E0= -.24291650E+04 d E =-.252124E-02
curvature: -8.72 expect dE=-0.692E-01 dE for cont linesearch -0.482E-07
trial: gam= 0.81184 g(F)= 0.793E-02 g(S)= 0.000E+00 ort =-0.391E-04 (trialstep = 0.382E+00)
search vector abs. value= 0.190E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242907847540E+04 0.12358E-02 -0.20703E+00 1704 0.174E+00 0.323E-01
DAV: 2 -0.242908232458E+04 -0.38492E-02 -0.44357E-02 1914 0.232E-01 0.183E-01
DAV: 3 -0.242908211891E+04 0.20567E-03 -0.18567E-03 2130 0.456E-02 0.146E-01
DAV: 4 -0.242908205557E+04 0.63337E-04 -0.24630E-03 2337 0.408E-02 0.132E-01
DAV: 5 -0.242908191340E+04 0.14217E-03 -0.14843E-03 2166 0.373E-02 0.513E-02
DAV: 6 -0.242908190018E+04 0.13218E-04 -0.46166E-04 2031 0.190E-02 0.241E-02
DAV: 7 -0.242908189564E+04 0.45389E-05 -0.51312E-05 1779 0.846E-03
214 F= -.24290819E+04 E0= -.24291673E+04 d E =-.218581E-02
trial-energy change: -0.002186 1 .order -0.002157 -0.003021 -0.001293
step: 0.6685(harm= 0.6685) dis= 0.01242 next Energy= -2429.082351 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908044450E+04 0.14557E-02 -0.11597E+00 1704 0.130E+00 0.244E-01
DAV: 2 -0.242908262152E+04 -0.21770E-02 -0.24975E-02 1923 0.174E-01 0.137E-01
DAV: 3 -0.242908250759E+04 0.11392E-03 -0.99201E-04 2121 0.345E-02 0.108E-01
DAV: 4 -0.242908247325E+04 0.34344E-04 -0.12940E-03 2346 0.309E-02 0.981E-02
DAV: 5 -0.242908239746E+04 0.75790E-04 -0.87143E-04 2193 0.282E-02 0.420E-02
DAV: 6 -0.242908238570E+04 0.11757E-04 -0.27631E-04 2049 0.147E-02 0.184E-02
DAV: 7 -0.242908238303E+04 0.26756E-05 -0.28986E-05 1383 0.662E-03
215 F= -.24290824E+04 E0= -.24291679E+04 d E =-.267319E-02
curvature: -8.05 expect dE=-0.697E-01 dE for cont linesearch -0.128E-06
trial: gam= 1.13594 g(F)= 0.866E-02 g(S)= 0.000E+00 ort =-0.550E-04 (trialstep = 0.329E+00)
search vector abs. value= 0.254E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908117783E+04 0.12079E-02 -0.20206E+00 1704 0.172E+00 0.308E-01
DAV: 2 -0.242908491556E+04 -0.37377E-02 -0.42858E-02 1905 0.227E-01 0.176E-01
DAV: 3 -0.242908466207E+04 0.25349E-03 -0.93922E-04 2094 0.384E-02 0.117E-01
DAV: 4 -0.242908476155E+04 -0.99483E-04 -0.19691E-03 2400 0.424E-02 0.153E-01
DAV: 5 -0.242908453853E+04 0.22302E-03 -0.20457E-03 2319 0.353E-02 0.503E-02
DAV: 6 -0.242908454057E+04 -0.20465E-05 -0.33259E-04 2004 0.164E-02 0.237E-02
DAV: 7 -0.242908453568E+04 0.48982E-05 -0.44039E-05 1689 0.849E-03
216 F= -.24290845E+04 E0= -.24291694E+04 d E =-.215265E-02
trial-energy change: -0.002153 1 .order -0.002135 -0.002831 -0.001439
step: 0.6698(harm= 0.6698) dis= 0.01500 next Energy= -2429.085263 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908165834E+04 0.28822E-02 -0.21625E+00 1704 0.178E+00 0.319E-01
DAV: 2 -0.242908565958E+04 -0.40012E-02 -0.45932E-02 1914 0.236E-01 0.182E-01
DAV: 3 -0.242908538133E+04 0.27824E-03 -0.98182E-04 2076 0.401E-02 0.120E-01
DAV: 4 -0.242908545047E+04 -0.69137E-04 -0.17529E-03 2391 0.444E-02 0.143E-01
DAV: 5 -0.242908525303E+04 0.19744E-03 -0.19443E-03 2310 0.362E-02 0.578E-02
DAV: 6 -0.242908523844E+04 0.14595E-04 -0.39194E-04 2031 0.177E-02 0.251E-02
DAV: 7 -0.242908523239E+04 0.60478E-05 -0.51370E-05 1878 0.937E-03
217 F= -.24290852E+04 E0= -.24291692E+04 d E =-.284936E-02
curvature: -9.89 expect dE=-0.101E+00 dE for cont linesearch -0.777E-06
trial: gam= 1.17673 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.141E-03 (trialstep = 0.279E+00)
search vector abs. value= 0.362E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908399965E+04 0.12388E-02 -0.20577E+00 1704 0.174E+00 0.313E-01
DAV: 2 -0.242908783661E+04 -0.38370E-02 -0.43787E-02 1914 0.230E-01 0.181E-01
DAV: 3 -0.242908760462E+04 0.23199E-03 -0.14457E-03 2094 0.427E-02 0.127E-01
DAV: 4 -0.242908754289E+04 0.61728E-04 -0.15797E-03 2256 0.359E-02 0.104E-01
DAV: 5 -0.242908747103E+04 0.71853E-04 -0.13156E-03 2157 0.336E-02 0.607E-02
DAV: 6 -0.242908744209E+04 0.28949E-04 -0.34047E-04 2103 0.173E-02 0.245E-02
DAV: 7 -0.242908743926E+04 0.28249E-05 -0.45933E-05 1518 0.811E-03
218 F= -.24290874E+04 E0= -.24291712E+04 d E =-.220687E-02
trial-energy change: -0.002207 1 .order -0.002185 -0.002803 -0.001566
step: 0.6328(harm= 0.6328) dis= 0.01716 next Energy= -2429.088409 (dE=-0.318E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908299765E+04 0.44444E-02 -0.33043E+00 1704 0.220E+00 0.396E-01
DAV: 2 -0.242908915787E+04 -0.61602E-02 -0.70228E-02 1914 0.291E-01 0.229E-01
DAV: 3 -0.242908877572E+04 0.38215E-03 -0.20058E-03 2094 0.530E-02 0.157E-01
DAV: 4 -0.242908868437E+04 0.91352E-04 -0.19798E-03 2157 0.456E-02 0.124E-01
DAV: 5 -0.242908853858E+04 0.14579E-03 -0.15068E-03 2085 0.403E-02 0.465E-02
DAV: 6 -0.242908853669E+04 0.18901E-05 -0.35927E-04 2022 0.184E-02 0.323E-02
DAV: 7 -0.242908852710E+04 0.95885E-05 -0.60018E-05 1536 0.909E-03
219 F= -.24290885E+04 E0= -.24291723E+04 d E =-.329471E-02
curvature: -11.39 expect dE=-0.117E+00 dE for cont linesearch -0.236E-05
trial: gam= 0.91934 g(F)= 0.103E-01 g(S)= 0.000E+00 ort = 0.273E-03 (trialstep = 0.350E+00)
search vector abs. value= 0.316E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908640683E+04 0.21299E-02 -0.28594E+00 1704 0.205E+00 0.375E-01
DAV: 2 -0.242909172158E+04 -0.53147E-02 -0.60700E-02 1905 0.271E-01 0.210E-01
DAV: 3 -0.242909139687E+04 0.32471E-03 -0.18829E-03 2139 0.472E-02 0.151E-01
DAV: 4 -0.242909149239E+04 -0.95521E-04 -0.43425E-03 2517 0.466E-02 0.175E-01
DAV: 5 -0.242909116465E+04 0.32774E-03 -0.18800E-03 2256 0.422E-02 0.399E-02
DAV: 6 -0.242909119075E+04 -0.26101E-04 -0.32560E-04 1995 0.196E-02 0.264E-02
DAV: 7 -0.242909118498E+04 0.57775E-05 -0.42982E-05 1662 0.841E-03
220 F= -.24290912E+04 E0= -.24291753E+04 d E =-.265787E-02
trial-energy change: -0.002658 1 .order -0.002608 -0.003675 -0.001541
step: 0.5563(harm= 0.6025) dis= 0.01446 next Energy= -2429.091650 (dE=-0.312E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909007034E+04 0.11204E-02 -0.99675E-01 1704 0.121E+00 0.223E-01
DAV: 2 -0.242909193722E+04 -0.18669E-02 -0.21299E-02 1914 0.161E-01 0.125E-01
DAV: 3 -0.242909183444E+04 0.10278E-03 -0.82735E-04 2166 0.294E-02 0.953E-02
DAV: 4 -0.242909183804E+04 -0.35986E-05 -0.14804E-03 2427 0.270E-02 0.982E-02
DAV: 5 -0.242909174481E+04 0.93227E-04 -0.60081E-04 2157 0.258E-02 0.283E-02
DAV: 6 -0.242909174713E+04 -0.23152E-05 -0.12348E-04 2004 0.126E-02 0.159E-02
DAV: 7 -0.242909174441E+04 0.27143E-05 -0.16657E-05 1230 0.544E-03
221 F= -.24290917E+04 E0= -.24291762E+04 d E =-.321731E-02
curvature: -8.77 expect dE=-0.738E-01 dE for cont linesearch -0.180E-04
trial: gam= 0.81245 g(F)= 0.842E-02 g(S)= 0.000E+00 ort = 0.805E-03 (trialstep = 0.391E+00)
search vector abs. value= 0.219E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909039194E+04 0.13552E-02 -0.24594E+00 1704 0.190E+00 0.347E-01
DAV: 2 -0.242909489798E+04 -0.45060E-02 -0.52104E-02 1923 0.251E-01 0.194E-01
DAV: 3 -0.242909457377E+04 0.32421E-03 -0.14924E-03 2076 0.443E-02 0.127E-01
DAV: 4 -0.242909455287E+04 0.20900E-04 -0.23166E-03 2166 0.431E-02 0.103E-01
DAV: 5 -0.242909446304E+04 0.89827E-04 -0.17261E-03 2238 0.356E-02 0.671E-02
DAV: 6 -0.242909442399E+04 0.39057E-04 -0.44956E-04 2175 0.180E-02 0.250E-02
DAV: 7 -0.242909442166E+04 0.23225E-05 -0.43338E-05 1554 0.824E-03
222 F= -.24290944E+04 E0= -.24291785E+04 d E =-.267725E-02
trial-energy change: -0.002677 1 .order -0.002641 -0.003548 -0.001734
step: 0.7649(harm= 0.7649) dis= 0.01749 next Energy= -2429.095214 (dE=-0.347E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909152173E+04 0.29023E-02 -0.22466E+00 1704 0.181E+00 0.333E-01
DAV: 2 -0.242909565908E+04 -0.41373E-02 -0.47670E-02 1932 0.240E-01 0.186E-01
DAV: 3 -0.242909536191E+04 0.29717E-03 -0.12413E-03 2067 0.423E-02 0.120E-01
DAV: 4 -0.242909533133E+04 0.30578E-04 -0.18424E-03 2130 0.411E-02 0.905E-02
DAV: 5 -0.242909523879E+04 0.92538E-04 -0.12531E-03 2148 0.325E-02 0.469E-02
DAV: 6 -0.242909522680E+04 0.11998E-04 -0.29851E-04 2175 0.152E-02 0.261E-02
DAV: 7 -0.242909522050E+04 0.62930E-05 -0.34384E-05 1419 0.764E-03
223 F= -.24290952E+04 E0= -.24291788E+04 d E =-.347609E-02
curvature: -9.21 expect dE=-0.108E+00 dE for cont linesearch -0.264E-05
trial: gam= 1.55648 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.250E-03 (trialstep = 0.188E+00)
search vector abs. value= 0.540E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909481076E+04 0.41603E-03 -0.13625E+00 1704 0.141E+00 0.252E-01
DAV: 2 -0.242909730388E+04 -0.24931E-02 -0.28568E-02 1914 0.185E-01 0.144E-01
DAV: 3 -0.242909714368E+04 0.16020E-03 -0.74112E-04 2085 0.315E-02 0.941E-02
DAV: 4 -0.242909713570E+04 0.79785E-05 -0.11360E-03 2157 0.318E-02 0.746E-02
DAV: 5 -0.242909708099E+04 0.54714E-04 -0.77895E-04 2211 0.253E-02 0.412E-02
DAV: 6 -0.242909707088E+04 0.10105E-04 -0.18411E-04 2040 0.117E-02 0.192E-02
DAV: 7 -0.242909706773E+04 0.31558E-05 -0.23454E-05 1194 0.609E-03
224 F= -.24290971E+04 E0= -.24291805E+04 d E =-.184722E-02
trial-energy change: -0.001847 1 .order -0.001837 -0.002130 -0.001544
step: 0.6851(harm= 0.6851) dis= 0.02522 next Energy= -2429.099093 (dE=-0.387E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908365134E+04 0.13420E-01 -0.94635E+00 1704 0.372E+00 0.660E-01
DAV: 2 -0.242910084502E+04 -0.17194E-01 -0.19794E-01 1914 0.488E-01 0.381E-01
DAV: 3 -0.242909970572E+04 0.11393E-02 -0.55903E-03 2085 0.832E-02 0.250E-01
DAV: 4 -0.242909962415E+04 0.81571E-04 -0.96981E-03 2103 0.823E-02 0.185E-01
DAV: 5 -0.242909924461E+04 0.37953E-03 -0.48514E-03 2148 0.661E-02 0.106E-01
DAV: 6 -0.242909915756E+04 0.87050E-04 -0.13059E-03 2139 0.319E-02 0.496E-02
DAV: 7 -0.242909914078E+04 0.16789E-04 -0.15586E-04 1995 0.153E-02 0.296E-02
DAV: 8 -0.242909913461E+04 0.61667E-05 -0.73321E-05 1950 0.107E-02
225 F= -.24290991E+04 E0= -.24291824E+04 d E =-.391411E-02
curvature: -16.38 expect dE=-0.259E+00 dE for cont linesearch -0.663E-05
trial: gam= 1.08287 g(F)= 0.158E-01 g(S)= 0.000E+00 ort = 0.468E-03 (trialstep = 0.239E+00)
search vector abs. value= 0.651E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909777195E+04 0.13688E-02 -0.26349E+00 1704 0.196E+00 0.356E-01
DAV: 2 -0.242910265390E+04 -0.48820E-02 -0.55476E-02 1905 0.259E-01 0.201E-01
DAV: 3 -0.242910236421E+04 0.28970E-03 -0.14059E-03 2112 0.436E-02 0.139E-01
DAV: 4 -0.242910248794E+04 -0.12373E-03 -0.32653E-03 2463 0.460E-02 0.166E-01
DAV: 5 -0.242910219356E+04 0.29438E-03 -0.20284E-03 2328 0.401E-02 0.431E-02
DAV: 6 -0.242910220839E+04 -0.14833E-04 -0.34955E-04 2031 0.181E-02 0.242E-02
DAV: 7 -0.242910220381E+04 0.45817E-05 -0.44996E-05 1716 0.840E-03
226 F= -.24291022E+04 E0= -.24291857E+04 d E =-.306920E-02
trial-energy change: -0.003069 1 .order -0.003103 -0.003906 -0.002300
step: 0.5817(harm= 0.5817) dis= 0.02396 next Energy= -2429.103886 (dE=-0.475E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909487410E+04 0.73343E-02 -0.54158E+00 1704 0.282E+00 0.511E-01
DAV: 2 -0.242910488260E+04 -0.10009E-01 -0.11401E-01 1905 0.371E-01 0.289E-01
DAV: 3 -0.242910426733E+04 0.61527E-03 -0.28769E-03 2121 0.624E-02 0.199E-01
DAV: 4 -0.242910454214E+04 -0.27481E-03 -0.76351E-03 2454 0.668E-02 0.240E-01
DAV: 5 -0.242910389405E+04 0.64808E-03 -0.40227E-03 2337 0.572E-02 0.550E-02
DAV: 6 -0.242910393844E+04 -0.44387E-04 -0.64009E-04 2022 0.254E-02 0.348E-02
DAV: 7 -0.242910392869E+04 0.97440E-05 -0.91711E-05 1941 0.120E-02
227 F= -.24291039E+04 E0= -.24291880E+04 d E =-.479409E-02
curvature: -11.58 expect dE=-0.148E+00 dE for cont linesearch -0.213E-05
trial: gam= 0.81009 g(F)= 0.128E-01 g(S)= 0.000E+00 ort = 0.346E-03 (trialstep = 0.308E+00)
search vector abs. value= 0.440E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910195967E+04 0.19788E-02 -0.29781E+00 1704 0.209E+00 0.383E-01
DAV: 2 -0.242910751348E+04 -0.55538E-02 -0.63135E-02 1905 0.276E-01 0.212E-01
DAV: 3 -0.242910714271E+04 0.37077E-03 -0.10568E-03 2076 0.440E-02 0.133E-01
DAV: 4 -0.242910713588E+04 0.68278E-05 -0.12520E-03 2112 0.483E-02 0.958E-02
DAV: 5 -0.242910701479E+04 0.12109E-03 -0.69231E-04 2085 0.320E-02 0.360E-02
DAV: 6 -0.242910700990E+04 0.48904E-05 -0.15745E-04 1968 0.131E-02 0.274E-02
DAV: 7 -0.242910700421E+04 0.56862E-05 -0.54768E-05 1410 0.798E-03
228 F= -.24291070E+04 E0= -.24291905E+04 d E =-.307552E-02
trial-energy change: -0.003076 1 .order -0.003065 -0.004011 -0.002120
step: 0.6523(harm= 0.6523) dis= 0.02319 next Energy= -2429.108182 (dE=-0.425E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910196221E+04 0.50477E-02 -0.37424E+00 1704 0.234E+00 0.429E-01
DAV: 2 -0.242910891266E+04 -0.69505E-02 -0.79227E-02 1905 0.310E-01 0.238E-01
DAV: 3 -0.242910843755E+04 0.47511E-03 -0.15221E-03 2085 0.502E-02 0.152E-01
DAV: 4 -0.242910850508E+04 -0.67523E-04 -0.32253E-03 2247 0.549E-02 0.151E-01
DAV: 5 -0.242910825607E+04 0.24900E-03 -0.24932E-03 2337 0.395E-02 0.571E-02
DAV: 6 -0.242910825306E+04 0.30137E-05 -0.29886E-04 2013 0.174E-02 0.321E-02
DAV: 7 -0.242910824414E+04 0.89228E-05 -0.62252E-05 1833 0.104E-02
229 F= -.24291082E+04 E0= -.24291910E+04 d E =-.431544E-02
curvature: -11.01 expect dE=-0.162E+00 dE for cont linesearch -0.243E-06
trial: gam= 1.19083 g(F)= 0.147E-01 g(S)= 0.000E+00 ort = 0.986E-04 (trialstep = 0.259E+00)
search vector abs. value= 0.639E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910641025E+04 0.18428E-02 -0.30084E+00 1704 0.210E+00 0.375E-01
DAV: 2 -0.242911197403E+04 -0.55638E-02 -0.63123E-02 1914 0.276E-01 0.217E-01
DAV: 3 -0.242911165965E+04 0.31438E-03 -0.18045E-03 2085 0.497E-02 0.150E-01
DAV: 4 -0.242911159981E+04 0.59840E-04 -0.19323E-03 2229 0.436E-02 0.122E-01
DAV: 5 -0.242911145968E+04 0.14012E-03 -0.14603E-03 2094 0.381E-02 0.464E-02
DAV: 6 -0.242911145767E+04 0.20115E-05 -0.33526E-04 2040 0.173E-02 0.305E-02
DAV: 7 -0.242911144859E+04 0.90796E-05 -0.52613E-05 1428 0.875E-03
230 F= -.24291114E+04 E0= -.24291937E+04 d E =-.320446E-02
trial-energy change: -0.003204 1 .order -0.003170 -0.003839 -0.002502
step: 0.7447(harm= 0.7447) dis= 0.03290 next Energy= -2429.113756 (dE=-0.551E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909635460E+04 0.15103E-01 -0.10542E+01 1704 0.393E+00 0.700E-01
DAV: 2 -0.242911576604E+04 -0.19411E-01 -0.22058E-01 1914 0.516E-01 0.406E-01
DAV: 3 -0.242911462527E+04 0.11408E-02 -0.60352E-03 2085 0.919E-02 0.277E-01
DAV: 4 -0.242911444180E+04 0.18347E-03 -0.61635E-03 2202 0.820E-02 0.228E-01
DAV: 5 -0.242911392646E+04 0.51534E-03 -0.48862E-03 2076 0.708E-02 0.810E-02
DAV: 6 -0.242911393057E+04 -0.41164E-05 -0.11052E-03 2031 0.315E-02 0.572E-02
DAV: 7 -0.242911389899E+04 0.31586E-04 -0.18449E-04 2040 0.159E-02 0.332E-02
DAV: 8 -0.242911389078E+04 0.82018E-05 -0.93328E-05 1959 0.120E-02
231 F= -.24291139E+04 E0= -.24291953E+04 d E =-.564665E-02
curvature: -16.08 expect dE=-0.310E+00 dE for cont linesearch -0.811E-05
trial: gam= 1.23426 g(F)= 0.193E-01 g(S)= 0.000E+00 ort = 0.568E-03 (trialstep = 0.229E+00)
search vector abs. value= 0.994E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911151949E+04 0.23795E-02 -0.36624E+00 1704 0.232E+00 0.413E-01
DAV: 2 -0.242911831067E+04 -0.67912E-02 -0.77048E-02 1914 0.304E-01 0.238E-01
DAV: 3 -0.242911797366E+04 0.33701E-03 -0.29751E-03 2148 0.543E-02 0.180E-01
DAV: 4 -0.242911799987E+04 -0.26210E-04 -0.53889E-03 2463 0.511E-02 0.180E-01
DAV: 5 -0.242911769985E+04 0.30002E-03 -0.23644E-03 2274 0.464E-02 0.531E-02
DAV: 6 -0.242911770508E+04 -0.52253E-05 -0.38591E-04 2004 0.226E-02 0.286E-02
DAV: 7 -0.242911769901E+04 0.60668E-05 -0.61319E-05 1878 0.965E-03
232 F= -.24291177E+04 E0= -.24291994E+04 d E =-.380823E-02
trial-energy change: -0.003808 1 .order -0.003812 -0.004573 -0.003050
step: 0.6882(harm= 0.6882) dis= 0.03858 next Energy= -2429.120759 (dE=-0.687E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242909626648E+04 0.21439E-01 -0.14712E+01 1704 0.464E+00 0.828E-01
DAV: 2 -0.242912348241E+04 -0.27216E-01 -0.30955E-01 1914 0.610E-01 0.477E-01
DAV: 3 -0.242912203345E+04 0.14490E-02 -0.11464E-02 2148 0.108E-01 0.354E-01
DAV: 4 -0.242912216114E+04 -0.12769E-03 -0.22625E-02 2472 0.102E-01 0.347E-01
DAV: 5 -0.242912096182E+04 0.11993E-02 -0.87361E-03 2265 0.913E-02 0.105E-01
DAV: 6 -0.242912098691E+04 -0.25091E-04 -0.14470E-03 2013 0.452E-02 0.615E-02
DAV: 7 -0.242912095446E+04 0.32451E-04 -0.26462E-04 1959 0.196E-02 0.381E-02
DAV: 8 -0.242912094411E+04 0.10351E-04 -0.10541E-04 2031 0.125E-02 0.209E-02
DAV: 9 -0.242912094123E+04 0.28819E-05 -0.32482E-05 1266 0.637E-03
233 F= -.24291209E+04 E0= -.24292035E+04 d E =-.705044E-02
curvature: -17.14 expect dE=-0.385E+00 dE for cont linesearch -0.779E-07
trial: gam= 1.18367 g(F)= 0.224E-01 g(S)= 0.000E+00 ort = 0.672E-04 (trialstep = 0.225E+00)
search vector abs. value= 0.142E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911683073E+04 0.41134E-02 -0.50206E+00 1704 0.271E+00 0.482E-01
DAV: 2 -0.242912611579E+04 -0.92851E-02 -0.10522E-01 1905 0.356E-01 0.276E-01
DAV: 3 -0.242912559365E+04 0.52214E-03 -0.30053E-03 2076 0.594E-02 0.191E-01
DAV: 4 -0.242912577977E+04 -0.18612E-03 -0.68687E-03 2454 0.634E-02 0.215E-01
DAV: 5 -0.242912525808E+04 0.52169E-03 -0.38214E-03 2319 0.552E-02 0.523E-02
DAV: 6 -0.242912529603E+04 -0.37949E-04 -0.56479E-04 1977 0.239E-02 0.338E-02
DAV: 7 -0.242912528526E+04 0.10767E-04 -0.79953E-05 1932 0.109E-02 0.214E-02
DAV: 8 -0.242912528116E+04 0.40954E-05 -0.26183E-05 1266 0.672E-03
234 F= -.24291253E+04 E0= -.24292079E+04 d E =-.433993E-02
trial-energy change: -0.004340 1 .order -0.004322 -0.005076 -0.003567
step: 0.7584(harm= 0.7584) dis= 0.05149 next Energy= -2429.129481 (dE=-0.854E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242908177008E+04 0.43515E-01 -0.28075E+01 1704 0.641E+00 0.114E+00
DAV: 2 -0.242913374389E+04 -0.51974E-01 -0.59013E-01 1914 0.842E-01 0.652E-01
DAV: 3 -0.242913070618E+04 0.30377E-02 -0.17612E-02 2076 0.140E-01 0.444E-01
DAV: 4 -0.242913161177E+04 -0.90559E-03 -0.41663E-02 2400 0.150E-01 0.471E-01
DAV: 5 -0.242912882681E+04 0.27850E-02 -0.20717E-02 2301 0.127E-01 0.102E-01
DAV: 6 -0.242912905984E+04 -0.23303E-03 -0.23146E-03 1968 0.537E-02 0.795E-02
DAV: 7 -0.242912899823E+04 0.61614E-04 -0.33911E-04 2022 0.238E-02 0.497E-02
DAV: 8 -0.242912897607E+04 0.22160E-04 -0.14283E-04 2022 0.149E-02 0.268E-02
DAV: 9 -0.242912897070E+04 0.53680E-05 -0.44951E-05 1491 0.830E-03
235 F= -.24291290E+04 E0= -.24292116E+04 d E =-.802947E-02
curvature: -23.84 expect dE=-0.807E+00 dE for cont linesearch -0.808E-04
trial: gam= 1.53657 g(F)= 0.338E-01 g(S)= 0.000E+00 ort =-0.219E-02 (trialstep = 0.139E+00)
search vector abs. value= 0.337E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912527425E+04 0.37018E-02 -0.44819E+00 1704 0.256E+00 0.448E-01
DAV: 2 -0.242913354346E+04 -0.82692E-02 -0.93237E-02 1905 0.334E-01 0.259E-01
DAV: 3 -0.242913306063E+04 0.48282E-03 -0.20986E-03 2076 0.527E-02 0.172E-01
DAV: 4 -0.242913327033E+04 -0.20970E-03 -0.59548E-03 2391 0.593E-02 0.201E-01
DAV: 5 -0.242913281353E+04 0.45680E-03 -0.35858E-03 2319 0.475E-02 0.480E-02
DAV: 6 -0.242913284703E+04 -0.33502E-04 -0.32327E-04 1986 0.199E-02 0.318E-02
DAV: 7 -0.242913283801E+04 0.90234E-05 -0.59097E-05 1860 0.993E-03
236 F= -.24291328E+04 E0= -.24292152E+04 d E =-.386731E-02
trial-energy change: -0.003867 1 .order -0.003803 -0.004251 -0.003354
step: 0.3790(harm= 0.6606) dis= 0.03972 next Energy= -2429.136045 (dE=-0.707E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242911510607E+04 0.17741E-01 -0.13206E+01 1704 0.439E+00 0.773E-01
DAV: 2 -0.242913949461E+04 -0.24389E-01 -0.27458E-01 1905 0.574E-01 0.442E-01
DAV: 3 -0.242913804479E+04 0.14498E-02 -0.48342E-03 2076 0.871E-02 0.281E-01
DAV: 4 -0.242913832650E+04 -0.28171E-03 -0.11170E-02 2247 0.102E-01 0.266E-01
DAV: 5 -0.242913749052E+04 0.83598E-03 -0.78913E-03 2328 0.704E-02 0.833E-02
DAV: 6 -0.242913751718E+04 -0.26659E-04 -0.73763E-04 1986 0.279E-02 0.540E-02
DAV: 7 -0.242913749185E+04 0.25329E-04 -0.16408E-04 2013 0.166E-02 0.328E-02
DAV: 8 -0.242913748453E+04 0.73205E-05 -0.72660E-05 1950 0.105E-02
237 F= -.24291375E+04 E0= -.24292192E+04 d E =-.851383E-02
curvature: -25.85 expect dE=-0.632E+00 dE for cont linesearch -0.173E-02
ZBRENT: increasing intervall
opt : 0.8580 next Energy= -2429.140343 (dE=-0.114E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242904933209E+04 0.88160E-01 -0.52800E+01 1704 0.878E+00 0.154E+00
DAV: 2 -0.242914702207E+04 -0.97690E-01 -0.11030E+00 1905 0.115E+00 0.886E-01
DAV: 3 -0.242914100366E+04 0.60184E-02 -0.20081E-02 2076 0.176E-01 0.565E-01
DAV: 4 -0.242914182211E+04 -0.81845E-03 -0.46272E-02 2238 0.205E-01 0.501E-01
DAV: 5 -0.242913865342E+04 0.31687E-02 -0.28268E-02 2283 0.140E-01 0.149E-01
DAV: 6 -0.242913877537E+04 -0.12195E-03 -0.28135E-03 1986 0.549E-02 0.105E-01
DAV: 7 -0.242913868227E+04 0.93099E-04 -0.68583E-04 2067 0.328E-02 0.638E-02
DAV: 8 -0.242913865546E+04 0.26806E-04 -0.25603E-04 2022 0.194E-02 0.340E-02
DAV: 9 -0.242913864707E+04 0.83961E-05 -0.92194E-05 1860 0.113E-02
238 F= -.24291386E+04 E0= -.24292194E+04 d E =-.967637E-02
curvature: -42.78 expect dE=-0.290E+01 dE for cont linesearch -0.160E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6531 next Energy= -2429.139796 (dE=-0.108E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912358196E+04 0.15074E-01 -0.96537E+00 1704 0.375E+00 0.656E-01
DAV: 2 -0.242914113918E+04 -0.17557E-01 -0.19889E-01 1905 0.488E-01 0.377E-01
DAV: 3 -0.242914002750E+04 0.11117E-02 -0.33713E-03 2067 0.738E-02 0.238E-01
DAV: 4 -0.242914004600E+04 -0.18501E-04 -0.76464E-03 2130 0.868E-02 0.188E-01
DAV: 5 -0.242913965407E+04 0.39194E-03 -0.59416E-03 2229 0.573E-02 0.839E-02
DAV: 6 -0.242913962402E+04 0.30043E-04 -0.66131E-04 2076 0.233E-02 0.463E-02
DAV: 7 -0.242913960751E+04 0.16513E-04 -0.11927E-04 1977 0.142E-02 0.286E-02
DAV: 8 -0.242913960250E+04 0.50108E-05 -0.59432E-05 1815 0.948E-03
239 F= -.24291396E+04 E0= -.24292205E+04 d E =-.106318E-01
curvature: -30.78 expect dE=-0.127E+01 dE for cont linesearch -0.138E-06
trial: gam= 0.90501 g(F)= 0.413E-01 g(S)= 0.000E+00 ort =-0.123E-03 (trialstep = 0.242E+00)
search vector abs. value= 0.280E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912931121E+04 0.10296E-01 -0.11078E+01 1704 0.402E+00 0.710E-01
DAV: 2 -0.242914948230E+04 -0.20171E-01 -0.22961E-01 1905 0.525E-01 0.409E-01
DAV: 3 -0.242914819679E+04 0.12855E-02 -0.46598E-03 2067 0.835E-02 0.262E-01
DAV: 4 -0.242914836513E+04 -0.16835E-03 -0.10409E-02 2265 0.915E-02 0.244E-01
DAV: 5 -0.242914767515E+04 0.68998E-03 -0.67607E-03 2265 0.662E-02 0.798E-02
DAV: 6 -0.242914769251E+04 -0.17356E-04 -0.93872E-04 2013 0.280E-02 0.533E-02
DAV: 7 -0.242914766748E+04 0.25025E-04 -0.17971E-04 2004 0.158E-02 0.324E-02
DAV: 8 -0.242914766111E+04 0.63766E-05 -0.74775E-05 1932 0.109E-02
240 F= -.24291477E+04 E0= -.24292288E+04 d E =-.805860E-02
trial-energy change: -0.008059 1 .order -0.008071 -0.009969 -0.006173
step: 0.6361(harm= 0.6361) dis= 0.05917 next Energy= -2429.152693 (dE=-0.131E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242910262425E+04 0.45043E-01 -0.29294E+01 1704 0.654E+00 0.116E+00
DAV: 2 -0.242915668426E+04 -0.54060E-01 -0.61181E-01 1905 0.856E-01 0.663E-01
DAV: 3 -0.242915332345E+04 0.33608E-02 -0.11722E-02 2067 0.134E-01 0.423E-01
DAV: 4 -0.242915374505E+04 -0.42160E-03 -0.28863E-02 2238 0.151E-01 0.377E-01
DAV: 5 -0.242915202556E+04 0.17195E-02 -0.16619E-02 2283 0.103E-01 0.117E-01
DAV: 6 -0.242915209611E+04 -0.70540E-04 -0.20589E-03 2013 0.425E-02 0.841E-02
DAV: 7 -0.242915203065E+04 0.65454E-04 -0.48758E-04 2031 0.253E-02 0.496E-02
DAV: 8 -0.242915201517E+04 0.15479E-04 -0.17411E-04 2004 0.164E-02 0.250E-02
DAV: 9 -0.242915201150E+04 0.36751E-05 -0.43689E-05 1491 0.851E-03
241 F= -.24291520E+04 E0= -.24292337E+04 d E =-.124090E-01
curvature: -21.64 expect dE=-0.899E+00 dE for cont linesearch -0.593E-04
trial: gam= 1.11407 g(F)= 0.415E-01 g(S)= 0.000E+00 ort =-0.277E-02 (trialstep = 0.256E+00)
search vector abs. value= 0.351E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242913394047E+04 0.18075E-01 -0.15423E+01 1704 0.475E+00 0.842E-01
DAV: 2 -0.242916233968E+04 -0.28399E-01 -0.32138E-01 1905 0.620E-01 0.481E-01
DAV: 3 -0.242916057101E+04 0.17687E-02 -0.63944E-03 2067 0.981E-02 0.305E-01
DAV: 4 -0.242916045761E+04 0.11340E-03 -0.11401E-02 2076 0.104E-01 0.209E-01
DAV: 5 -0.242915994302E+04 0.51459E-03 -0.85091E-03 2148 0.707E-02 0.833E-02
DAV: 6 -0.242915993675E+04 0.62747E-05 -0.91718E-04 2085 0.286E-02 0.602E-02
DAV: 7 -0.242915990400E+04 0.32745E-04 -0.25188E-04 2058 0.169E-02 0.370E-02
DAV: 8 -0.242915989377E+04 0.10230E-04 -0.11490E-04 1995 0.127E-02 0.191E-02
DAV: 9 -0.242915989119E+04 0.25833E-05 -0.27560E-05 1230 0.601E-03
242 F= -.24291599E+04 E0= -.24292418E+04 d E =-.787969E-02
trial-energy change: -0.007880 1 .order -0.007822 -0.009843 -0.005801
step: 0.5651(harm= 0.6235) dis= 0.05998 next Energy= -2429.163494 (dE=-0.115E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242912598300E+04 0.33911E-01 -0.22469E+01 1704 0.573E+00 0.102E+00
DAV: 2 -0.242916735630E+04 -0.41373E-01 -0.46905E-01 1914 0.750E-01 0.581E-01
DAV: 3 -0.242916471814E+04 0.26382E-02 -0.95998E-03 2067 0.119E-01 0.368E-01
DAV: 4 -0.242916449867E+04 0.21947E-03 -0.17017E-02 2049 0.127E-01 0.235E-01
DAV: 5 -0.242916375056E+04 0.74811E-03 -0.11758E-02 2049 0.842E-02 0.814E-02
DAV: 6 -0.242916374012E+04 0.10443E-04 -0.83364E-04 2013 0.330E-02 0.615E-02
DAV: 7 -0.242916371326E+04 0.26862E-04 -0.32790E-04 2058 0.213E-02 0.419E-02
DAV: 8 -0.242916370519E+04 0.80676E-05 -0.21358E-04 2112 0.126E-02 0.300E-02
DAV: 9 -0.242916369619E+04 0.90036E-05 -0.68811E-05 1365 0.732E-03
243 F= -.24291637E+04 E0= -.24292457E+04 d E =-.116847E-01
curvature: -27.76 expect dE=-0.951E+00 dE for cont linesearch -0.505E-05
trial: gam= 0.59219 g(F)= 0.343E-01 g(S)= 0.000E+00 ort = 0.799E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.127E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242915724167E+04 0.64635E-02 -0.85224E+00 1704 0.353E+00 0.656E-01
DAV: 2 -0.242917311981E+04 -0.15878E-01 -0.18114E-01 1950 0.468E-01 0.367E-01
DAV: 3 -0.242917212590E+04 0.99391E-03 -0.52864E-03 2085 0.812E-02 0.249E-01
DAV: 4 -0.242917239445E+04 -0.26855E-03 -0.12413E-02 2391 0.806E-02 0.271E-01
DAV: 5 -0.242917159628E+04 0.79817E-03 -0.66879E-03 2283 0.674E-02 0.745E-02
DAV: 6 -0.242917163512E+04 -0.38845E-04 -0.91161E-04 2013 0.314E-02 0.473E-02
DAV: 7 -0.242917161320E+04 0.21921E-04 -0.15992E-04 1986 0.159E-02 0.280E-02
DAV: 8 -0.242917160864E+04 0.45645E-05 -0.63619E-05 1986 0.983E-03
244 F= -.24291716E+04 E0= -.24292531E+04 d E =-.791245E-02
trial-energy change: -0.007912 1 .order -0.007970 -0.011042 -0.004898
step: 0.6012(harm= 0.5712) dis= 0.03521 next Energy= -2429.173752 (dE=-0.101E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916186469E+04 0.97485E-02 -0.67707E+00 1704 0.315E+00 0.587E-01
DAV: 2 -0.242917451359E+04 -0.12649E-01 -0.14398E-01 1950 0.417E-01 0.326E-01
DAV: 3 -0.242917373630E+04 0.77730E-03 -0.40756E-03 2085 0.718E-02 0.220E-01
DAV: 4 -0.242917397483E+04 -0.23853E-03 -0.98627E-03 2382 0.721E-02 0.244E-01
DAV: 5 -0.242917333219E+04 0.64264E-03 -0.55905E-03 2310 0.600E-02 0.678E-02
DAV: 6 -0.242917336076E+04 -0.28574E-04 -0.71506E-04 2004 0.277E-02 0.418E-02
DAV: 7 -0.242917334356E+04 0.17204E-04 -0.12529E-04 2013 0.143E-02 0.253E-02
DAV: 8 -0.242917333872E+04 0.48391E-05 -0.52297E-05 1941 0.912E-03
245 F= -.24291733E+04 E0= -.24292542E+04 d E =-.964253E-02
curvature: -10.27 expect dE=-0.303E+00 dE for cont linesearch -0.508E-04
trial: gam= 1.00345 g(F)= 0.295E-01 g(S)= 0.000E+00 ort =-0.250E-02 (trialstep = 0.365E+00)
search vector abs. value= 0.130E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916163537E+04 0.11708E-01 -0.11149E+01 1704 0.403E+00 0.727E-01
DAV: 2 -0.242918232025E+04 -0.20685E-01 -0.23412E-01 1941 0.530E-01 0.420E-01
DAV: 3 -0.242918126000E+04 0.10603E-02 -0.78266E-03 2121 0.911E-02 0.301E-01
DAV: 4 -0.242918165523E+04 -0.39523E-03 -0.20123E-02 2400 0.916E-02 0.323E-01
DAV: 5 -0.242918057206E+04 0.10832E-02 -0.79803E-03 2247 0.792E-02 0.847E-02
DAV: 6 -0.242918062910E+04 -0.57038E-04 -0.11386E-03 2013 0.362E-02 0.548E-02
DAV: 7 -0.242918060264E+04 0.26454E-04 -0.17257E-04 1986 0.171E-02 0.325E-02
DAV: 8 -0.242918059705E+04 0.55928E-05 -0.73538E-05 1959 0.107E-02
246 F= -.24291806E+04 E0= -.24292614E+04 d E =-.725833E-02
trial-energy change: -0.007258 1 .order -0.007413 -0.009856 -0.004970
step: 0.7362(harm= 0.7362) dis= 0.04457 next Energy= -2429.183280 (dE=-0.994E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916310488E+04 0.17498E-01 -0.11532E+01 1704 0.410E+00 0.740E-01
DAV: 2 -0.242918455049E+04 -0.21446E-01 -0.24269E-01 1950 0.540E-01 0.428E-01
DAV: 3 -0.242918344738E+04 0.11031E-02 -0.83339E-03 2130 0.933E-02 0.307E-01
DAV: 4 -0.242918380902E+04 -0.36164E-03 -0.20450E-02 2400 0.924E-02 0.324E-01
DAV: 5 -0.242918274121E+04 0.10678E-02 -0.82103E-03 2247 0.802E-02 0.888E-02
DAV: 6 -0.242918278336E+04 -0.42157E-04 -0.11622E-03 2013 0.374E-02 0.561E-02
DAV: 7 -0.242918275458E+04 0.28782E-04 -0.18400E-04 1986 0.177E-02 0.333E-02
DAV: 8 -0.242918274869E+04 0.58899E-05 -0.79071E-05 1959 0.111E-02
247 F= -.24291827E+04 E0= -.24292638E+04 d E =-.940998E-02
curvature: -17.72 expect dE=-0.640E+00 dE for cont linesearch -0.859E-05
trial: gam= 1.02878 g(F)= 0.361E-01 g(S)= 0.000E+00 ort =-0.794E-03 (trialstep = 0.405E+00)
search vector abs. value= 0.141E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242916615100E+04 0.16604E-01 -0.14945E+01 1704 0.467E+00 0.857E-01
DAV: 2 -0.242919413834E+04 -0.27987E-01 -0.31750E-01 1959 0.620E-01 0.482E-01
DAV: 3 -0.242919238241E+04 0.17559E-02 -0.58827E-03 2058 0.100E-01 0.304E-01
DAV: 4 -0.242919243667E+04 -0.54265E-04 -0.97906E-03 2130 0.110E-01 0.234E-01
DAV: 5 -0.242919183154E+04 0.60513E-03 -0.76329E-03 2211 0.718E-02 0.991E-02
DAV: 6 -0.242919180336E+04 0.28178E-04 -0.11201E-03 2040 0.301E-02 0.650E-02
DAV: 7 -0.242919176882E+04 0.34543E-04 -0.24172E-04 2031 0.186E-02 0.388E-02
DAV: 8 -0.242919175857E+04 0.10245E-04 -0.10920E-04 2040 0.136E-02 0.205E-02
DAV: 9 -0.242919175618E+04 0.23932E-05 -0.37689E-05 1392 0.697E-03
248 F= -.24291918E+04 E0= -.24292734E+04 d E =-.900749E-02
trial-energy change: -0.009007 1 .order -0.009039 -0.014289 -0.003789
step: 0.5509(harm= 0.5509) dis= 0.03422 next Energy= -2429.192472 (dE=-0.972E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918911355E+04 0.26450E-02 -0.19468E+00 1704 0.169E+00 0.309E-01
DAV: 2 -0.242919276084E+04 -0.36473E-02 -0.41339E-02 1959 0.224E-01 0.174E-01
DAV: 3 -0.242919253172E+04 0.22912E-03 -0.76016E-04 2058 0.365E-02 0.110E-01
DAV: 4 -0.242919253226E+04 -0.54037E-06 -0.10903E-03 2094 0.396E-02 0.783E-02
DAV: 5 -0.242919245727E+04 0.74992E-04 -0.67837E-04 2130 0.250E-02 0.283E-02
DAV: 6 -0.242919245383E+04 0.34386E-05 -0.84495E-05 1941 0.103E-02
249 F= -.24291925E+04 E0= -.24292743E+04 d E =-.970514E-02
curvature: -11.01 expect dE=-0.268E+00 dE for cont linesearch -0.141E-07
trial: gam= 0.61169 g(F)= 0.244E-01 g(S)= 0.000E+00 ort = 0.425E-04 (trialstep = 0.434E+00)
search vector abs. value= 0.552E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242918688380E+04 0.55735E-02 -0.69315E+00 1704 0.319E+00 0.622E-01
DAV: 2 -0.242920035628E+04 -0.13472E-01 -0.15406E-01 1977 0.433E-01 0.345E-01
DAV: 3 -0.242919957046E+04 0.78582E-03 -0.62676E-03 2103 0.863E-02 0.238E-01
DAV: 4 -0.242919929846E+04 0.27200E-03 -0.51923E-03 2193 0.695E-02 0.179E-01
DAV: 5 -0.242919913291E+04 0.16555E-03 -0.46024E-03 2130 0.620E-02 0.109E-01
DAV: 6 -0.242919904291E+04 0.89999E-04 -0.14355E-03 2103 0.317E-02 0.484E-02
DAV: 7 -0.242919903008E+04 0.12823E-04 -0.15920E-04 2004 0.157E-02 0.292E-02
DAV: 8 -0.242919902592E+04 0.41622E-05 -0.89550E-05 1968 0.117E-02
250 F= -.24291990E+04 E0= -.24292807E+04 d E =-.657209E-02
trial-energy change: -0.006572 1 .order -0.006636 -0.010598 -0.002673
step: 0.5907(harm= 0.5804) dis= 0.02022 next Energy= -2429.199505 (dE=-0.705E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919779960E+04 0.12305E-02 -0.90313E-01 1704 0.115E+00 0.226E-01
DAV: 2 -0.242919957277E+04 -0.17732E-02 -0.20097E-02 1977 0.156E-01 0.124E-01
DAV: 3 -0.242919947267E+04 0.10010E-03 -0.72221E-04 2103 0.308E-02 0.842E-02
DAV: 4 -0.242919944048E+04 0.32190E-04 -0.60107E-04 2130 0.253E-02 0.613E-02
DAV: 5 -0.242919941393E+04 0.26550E-04 -0.47649E-04 2085 0.217E-02 0.302E-02
DAV: 6 -0.242919940906E+04 0.48648E-05 -0.14263E-04 1995 0.105E-02 0.171E-02
DAV: 7 -0.242919940646E+04 0.25992E-05 -0.17928E-05 1077 0.549E-03
251 F= -.24291994E+04 E0= -.24292810E+04 d E =-.695263E-02
curvature: -6.53 expect dE=-0.122E+00 dE for cont linesearch -0.996E-05
trial: gam= 0.83415 g(F)= 0.186E-01 g(S)= 0.000E+00 ort =-0.918E-03 (trialstep = 0.465E+00)
search vector abs. value= 0.401E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242919487518E+04 0.45339E-02 -0.58166E+00 1704 0.292E+00 0.559E-01
DAV: 2 -0.242920607232E+04 -0.11197E-01 -0.12767E-01 1959 0.392E-01 0.305E-01
DAV: 3 -0.242920549445E+04 0.57786E-03 -0.49938E-03 2094 0.724E-02 0.222E-01
DAV: 4 -0.242920553629E+04 -0.41844E-04 -0.89281E-03 2391 0.675E-02 0.219E-01
DAV: 5 -0.242920511115E+04 0.42514E-03 -0.47029E-03 2211 0.612E-02 0.757E-02
DAV: 6 -0.242920509389E+04 0.17257E-04 -0.82524E-04 2013 0.307E-02 0.389E-02
DAV: 7 -0.242920508144E+04 0.12450E-04 -0.11595E-04 1950 0.141E-02 0.253E-02
DAV: 8 -0.242920507817E+04 0.32756E-05 -0.53884E-05 1860 0.895E-03
252 F= -.24292051E+04 E0= -.24292863E+04 d E =-.567170E-02
trial-energy change: -0.005672 1 .order -0.005688 -0.008316 -0.003060
step: 0.7363(harm= 0.7363) dis= 0.02414 next Energy= -2429.205985 (dE=-0.658E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920236994E+04 0.27115E-02 -0.19697E+00 1704 0.170E+00 0.328E-01
DAV: 2 -0.242920618491E+04 -0.38150E-02 -0.43368E-02 1959 0.228E-01 0.177E-01
DAV: 3 -0.242920600401E+04 0.18091E-03 -0.17642E-03 2094 0.428E-02 0.130E-01
DAV: 4 -0.242920600789E+04 -0.38844E-05 -0.27905E-03 2391 0.395E-02 0.127E-01
DAV: 5 -0.242920587687E+04 0.13102E-03 -0.16674E-03 2211 0.361E-02 0.486E-02
DAV: 6 -0.242920586367E+04 0.13194E-04 -0.35802E-04 2022 0.186E-02 0.223E-02
DAV: 7 -0.242920586020E+04 0.34691E-05 -0.47275E-05 1824 0.864E-03
253 F= -.24292059E+04 E0= -.24292869E+04 d E =-.645374E-02
curvature: -8.27 expect dE=-0.179E+00 dE for cont linesearch -0.872E-05
trial: gam= 1.08820 g(F)= 0.216E-01 g(S)= 0.000E+00 ort =-0.651E-03 (trialstep = 0.421E+00)
search vector abs. value= 0.495E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920092158E+04 0.49421E-02 -0.59990E+00 1704 0.296E+00 0.555E-01
DAV: 2 -0.242921251234E+04 -0.11591E-01 -0.13223E-01 1977 0.400E-01 0.304E-01
DAV: 3 -0.242921180044E+04 0.71190E-03 -0.24131E-03 2067 0.664E-02 0.191E-01
DAV: 4 -0.242921184837E+04 -0.47930E-04 -0.36682E-03 2085 0.735E-02 0.153E-01
DAV: 5 -0.242921157968E+04 0.26870E-03 -0.29739E-03 2193 0.493E-02 0.687E-02
DAV: 6 -0.242921155975E+04 0.19922E-04 -0.53707E-04 2049 0.209E-02 0.429E-02
DAV: 7 -0.242921154634E+04 0.13414E-04 -0.13988E-04 2013 0.130E-02 0.258E-02
DAV: 8 -0.242921154138E+04 0.49604E-05 -0.49885E-05 1788 0.867E-03
254 F= -.24292115E+04 E0= -.24292924E+04 d E =-.568117E-02
trial-energy change: -0.005681 1 .order -0.005739 -0.008808 -0.002669
step: 0.6203(harm= 0.6038) dis= 0.01934 next Energy= -2429.212168 (dE=-0.631E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920965227E+04 0.18941E-02 -0.13465E+00 1704 0.140E+00 0.264E-01
DAV: 2 -0.242921226291E+04 -0.26106E-02 -0.29694E-02 1977 0.190E-01 0.144E-01
DAV: 3 -0.242921210488E+04 0.15803E-03 -0.54607E-04 2067 0.317E-02 0.904E-02
DAV: 4 -0.242921211704E+04 -0.12165E-04 -0.82090E-04 2130 0.349E-02 0.756E-02
DAV: 5 -0.242921205358E+04 0.63463E-04 -0.65753E-04 2211 0.237E-02 0.332E-02
DAV: 6 -0.242921204928E+04 0.42975E-05 -0.12429E-04 1932 0.102E-02 0.195E-02
DAV: 7 -0.242921204626E+04 0.30235E-05 -0.28377E-05 1221 0.644E-03
255 F= -.24292120E+04 E0= -.24292928E+04 d E =-.618606E-02
curvature: -7.09 expect dE=-0.119E+00 dE for cont linesearch -0.155E-04
trial: gam= 0.76090 g(F)= 0.167E-01 g(S)= 0.000E+00 ort =-0.104E-02 (trialstep = 0.461E+00)
search vector abs. value= 0.302E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242920893075E+04 0.31185E-02 -0.44289E+00 1704 0.254E+00 0.480E-01
DAV: 2 -0.242921755522E+04 -0.86245E-02 -0.98361E-02 1995 0.344E-01 0.267E-01
DAV: 3 -0.242921708992E+04 0.46530E-03 -0.28542E-03 2103 0.642E-02 0.187E-01
DAV: 4 -0.242921704286E+04 0.47068E-04 -0.31137E-03 2238 0.591E-02 0.162E-01
DAV: 5 -0.242921686072E+04 0.18214E-03 -0.33941E-03 2202 0.543E-02 0.100E-01
DAV: 6 -0.242921676744E+04 0.93283E-04 -0.11983E-03 2157 0.275E-02 0.369E-02
DAV: 7 -0.242921676232E+04 0.51198E-05 -0.10727E-04 1968 0.134E-02 0.230E-02
DAV: 8 -0.242921676009E+04 0.22277E-05 -0.49941E-05 1788 0.868E-03
256 F= -.24292168E+04 E0= -.24292977E+04 d E =-.471383E-02
trial-energy change: -0.004714 1 .order -0.004725 -0.007350 -0.002101
step: 0.6451(harm= 0.6451) dis= 0.01461 next Energy= -2429.217192 (dE=-0.515E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921586327E+04 0.89904E-03 -0.70933E-01 1704 0.102E+00 0.194E-01
DAV: 2 -0.242921726103E+04 -0.13978E-02 -0.15847E-02 1995 0.138E-01 0.107E-01
DAV: 3 -0.242921718949E+04 0.71546E-04 -0.45867E-04 2103 0.257E-02 0.744E-02
DAV: 4 -0.242921718318E+04 0.63036E-05 -0.47518E-04 2184 0.235E-02 0.637E-02
DAV: 5 -0.242921715440E+04 0.28786E-04 -0.49750E-04 2184 0.215E-02 0.382E-02
DAV: 6 -0.242921714108E+04 0.13315E-04 -0.18837E-04 2031 0.109E-02 0.147E-02
DAV: 7 -0.242921714005E+04 0.10287E-05 -0.16794E-05 1158 0.528E-03
257 F= -.24292171E+04 E0= -.24292982E+04 d E =-.509379E-02
curvature: -6.11 expect dE=-0.875E-01 dE for cont linesearch -0.175E-05
trial: gam= 0.82369 g(F)= 0.143E-01 g(S)= 0.000E+00 ort =-0.294E-03 (trialstep = 0.498E+00)
search vector abs. value= 0.219E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242921465091E+04 0.24902E-02 -0.39271E+00 1704 0.240E+00 0.463E-01
DAV: 2 -0.242922235644E+04 -0.77055E-02 -0.88325E-02 1968 0.326E-01 0.253E-01
DAV: 3 -0.242922190462E+04 0.45182E-03 -0.30813E-03 2094 0.646E-02 0.177E-01
DAV: 4 -0.242922176190E+04 0.14272E-03 -0.28609E-03 2094 0.517E-02 0.130E-01
DAV: 5 -0.242922161620E+04 0.14570E-03 -0.16684E-03 2040 0.488E-02 0.707E-02
DAV: 6 -0.242922158187E+04 0.34326E-04 -0.75569E-04 2049 0.236E-02 0.367E-02
DAV: 7 -0.242922157041E+04 0.11457E-04 -0.81234E-05 1932 0.119E-02 0.214E-02
DAV: 8 -0.242922156734E+04 0.30762E-05 -0.46323E-05 1860 0.914E-03
258 F= -.24292216E+04 E0= -.24293028E+04 d E =-.442728E-02
trial-energy change: -0.004427 1 .order -0.004489 -0.007012 -0.001966
step: 0.7144(harm= 0.6915) dis= 0.01606 next Energy= -2429.221991 (dE=-0.485E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922054349E+04 0.10269E-02 -0.74458E-01 1704 0.104E+00 0.203E-01
DAV: 2 -0.242922201326E+04 -0.14698E-02 -0.16757E-02 1968 0.142E-01 0.110E-01
DAV: 3 -0.242922193002E+04 0.83242E-04 -0.57241E-04 2103 0.284E-02 0.770E-02
DAV: 4 -0.242922190254E+04 0.27483E-04 -0.50569E-04 2085 0.226E-02 0.575E-02
DAV: 5 -0.242922187653E+04 0.26010E-04 -0.35460E-04 2103 0.218E-02 0.347E-02
DAV: 6 -0.242922186642E+04 0.10112E-04 -0.17151E-04 2040 0.109E-02 0.156E-02
DAV: 7 -0.242922186444E+04 0.19752E-05 -0.15931E-05 1140 0.544E-03
259 F= -.24292219E+04 E0= -.24293032E+04 d E =-.472439E-02
curvature: -5.29 expect dE=-0.892E-01 dE for cont linesearch -0.169E-04
trial: gam= 1.22582 g(F)= 0.169E-01 g(S)= 0.000E+00 ort =-0.837E-03 (trialstep = 0.344E+00)
search vector abs. value= 0.344E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922034844E+04 0.15180E-02 -0.31188E+00 1704 0.213E+00 0.401E-01
DAV: 2 -0.242922647489E+04 -0.61265E-02 -0.69933E-02 1977 0.289E-01 0.221E-01
DAV: 3 -0.242922612770E+04 0.34718E-03 -0.23079E-03 2103 0.550E-02 0.153E-01
DAV: 4 -0.242922602916E+04 0.98547E-04 -0.19883E-03 2094 0.454E-02 0.114E-01
DAV: 5 -0.242922591577E+04 0.11338E-03 -0.11887E-03 2040 0.417E-02 0.555E-02
DAV: 6 -0.242922590063E+04 0.15144E-04 -0.49224E-04 2049 0.194E-02 0.324E-02
DAV: 7 -0.242922589180E+04 0.88268E-05 -0.53050E-05 1626 0.923E-03
260 F= -.24292259E+04 E0= -.24293074E+04 d E =-.402736E-02
trial-energy change: -0.004027 1 .order -0.004025 -0.005455 -0.002595
step: 0.6571(harm= 0.6571) dis= 0.01461 next Energy= -2429.227067 (dE=-0.520E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922243634E+04 0.34643E-02 -0.25684E+00 1704 0.194E+00 0.366E-01
DAV: 2 -0.242922753312E+04 -0.50968E-02 -0.57930E-02 1977 0.263E-01 0.200E-01
DAV: 3 -0.242922725132E+04 0.28180E-03 -0.18076E-03 2085 0.498E-02 0.138E-01
DAV: 4 -0.242922718199E+04 0.69322E-04 -0.16323E-03 2094 0.417E-02 0.105E-01
DAV: 5 -0.242922708720E+04 0.94790E-04 -0.10257E-03 2040 0.383E-02 0.536E-02
DAV: 6 -0.242922707045E+04 0.16756E-04 -0.43373E-04 2058 0.180E-02 0.297E-02
DAV: 7 -0.242922706324E+04 0.72035E-05 -0.42941E-05 1608 0.863E-03
261 F= -.24292271E+04 E0= -.24293087E+04 d E =-.519880E-02
curvature: -7.13 expect dE=-0.948E-01 dE for cont linesearch -0.316E-06
trial: gam= 0.65078 g(F)= 0.133E-01 g(S)= 0.000E+00 ort = 0.123E-03 (trialstep = 0.407E+00)
search vector abs. value= 0.159E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242922712327E+04 -0.52821E-04 -0.19971E+00 1704 0.171E+00 0.332E-01
DAV: 2 -0.242923109076E+04 -0.39675E-02 -0.45737E-02 1995 0.235E-01 0.179E-01
DAV: 3 -0.242923083103E+04 0.25972E-03 -0.12482E-03 2085 0.432E-02 0.119E-01
DAV: 4 -0.242923080144E+04 0.29597E-04 -0.13571E-03 2175 0.399E-02 0.945E-02
DAV: 5 -0.242923069506E+04 0.10637E-03 -0.80125E-04 2076 0.311E-02 0.262E-02
DAV: 6 -0.242923069620E+04 -0.11325E-05 -0.12163E-04 1959 0.140E-02 0.221E-02
DAV: 7 -0.242923069360E+04 0.25954E-05 -0.47317E-05 1635 0.810E-03
262 F= -.24292307E+04 E0= -.24293125E+04 d E =-.363036E-02
trial-energy change: -0.003630 1 .order -0.003635 -0.005447 -0.001824
step: 0.6118(harm= 0.6118) dis= 0.00923 next Energy= -2429.231157 (dE=-0.409E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923024580E+04 0.45039E-03 -0.50556E-01 1704 0.858E-01 0.169E-01
DAV: 2 -0.242923125867E+04 -0.10129E-02 -0.11657E-02 1995 0.118E-01 0.913E-02
DAV: 3 -0.242923120211E+04 0.56553E-04 -0.54558E-04 2148 0.232E-02 0.678E-02
DAV: 4 -0.242923119537E+04 0.67479E-05 -0.78612E-04 2328 0.198E-02 0.633E-02
DAV: 5 -0.242923116489E+04 0.30479E-04 -0.40278E-04 2130 0.187E-02 0.278E-02
DAV: 6 -0.242923115855E+04 0.63324E-05 -0.80746E-05 1797 0.969E-03
263 F= -.24292312E+04 E0= -.24293130E+04 d E =-.409531E-02
curvature: -3.63 expect dE=-0.414E-01 dE for cont linesearch -0.691E-08
trial: gam= 0.91007 g(F)= 0.114E-01 g(S)= 0.000E+00 ort =-0.174E-04 (trialstep = 0.448E+00)
search vector abs. value= 0.143E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923078102E+04 0.38387E-03 -0.22840E+00 1704 0.182E+00 0.350E-01
DAV: 2 -0.242923518473E+04 -0.44037E-02 -0.50801E-02 1959 0.247E-01 0.185E-01
DAV: 3 -0.242923486426E+04 0.32047E-03 -0.88882E-04 2085 0.412E-02 0.117E-01
DAV: 4 -0.242923488457E+04 -0.20315E-04 -0.17312E-03 2157 0.491E-02 0.106E-01
DAV: 5 -0.242923475778E+04 0.12679E-03 -0.12326E-03 2238 0.306E-02 0.416E-02
DAV: 6 -0.242923475302E+04 0.47638E-05 -0.16467E-04 1977 0.127E-02 0.276E-02
DAV: 7 -0.242923474714E+04 0.58727E-05 -0.54823E-05 1725 0.909E-03
264 F= -.24292347E+04 E0= -.24293164E+04 d E =-.358859E-02
trial-energy change: -0.003589 1 .order -0.003573 -0.005094 -0.002053
step: 0.7502(harm= 0.7502) dis= 0.01144 next Energy= -2429.235424 (dE=-0.427E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923361524E+04 0.11378E-02 -0.10402E+00 1704 0.123E+00 0.238E-01
DAV: 2 -0.242923564382E+04 -0.20286E-02 -0.23260E-02 1959 0.167E-01 0.125E-01
DAV: 3 -0.242923549734E+04 0.14648E-03 -0.39183E-04 2085 0.281E-02 0.779E-02
DAV: 4 -0.242923548741E+04 0.99257E-05 -0.61296E-04 2094 0.326E-02 0.559E-02
DAV: 5 -0.242923545179E+04 0.35619E-04 -0.38550E-04 2157 0.190E-02 0.276E-02
DAV: 6 -0.242923544723E+04 0.45590E-05 -0.61898E-05 1581 0.784E-03
265 F= -.24292354E+04 E0= -.24293170E+04 d E =-.428868E-02
curvature: -4.72 expect dE=-0.624E-01 dE for cont linesearch -0.319E-08
trial: gam= 1.13471 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.983E-05 (trialstep = 0.368E+00)
search vector abs. value= 0.197E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923519311E+04 0.25868E-03 -0.22741E+00 1704 0.182E+00 0.345E-01
DAV: 2 -0.242923961829E+04 -0.44252E-02 -0.51092E-02 1950 0.246E-01 0.183E-01
DAV: 3 -0.242923932842E+04 0.28987E-03 -0.14007E-03 2094 0.422E-02 0.125E-01
DAV: 4 -0.242923937740E+04 -0.48981E-04 -0.29043E-03 2346 0.427E-02 0.138E-01
DAV: 5 -0.242923917493E+04 0.20247E-03 -0.19070E-03 2247 0.375E-02 0.426E-02
DAV: 6 -0.242923917894E+04 -0.40051E-05 -0.26536E-04 1995 0.173E-02 0.253E-02
DAV: 7 -0.242923917360E+04 0.53355E-05 -0.43255E-05 1617 0.840E-03
266 F= -.24292392E+04 E0= -.24293205E+04 d E =-.372637E-02
trial-energy change: -0.003726 1 .order -0.003708 -0.004876 -0.002539
step: 0.7686(harm= 0.7686) dis= 0.01241 next Energy= -2429.240534 (dE=-0.509E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923587850E+04 0.33004E-02 -0.26855E+00 1704 0.197E+00 0.374E-01
DAV: 2 -0.242924111463E+04 -0.52361E-02 -0.60189E-02 1941 0.267E-01 0.197E-01
DAV: 3 -0.242924075068E+04 0.36395E-03 -0.13064E-03 2094 0.441E-02 0.128E-01
DAV: 4 -0.242924078447E+04 -0.33788E-04 -0.27613E-03 2274 0.479E-02 0.133E-01
DAV: 5 -0.242924059970E+04 0.18477E-03 -0.21776E-03 2328 0.372E-02 0.510E-02
DAV: 6 -0.242924059275E+04 0.69429E-05 -0.27917E-04 2004 0.168E-02 0.276E-02
DAV: 7 -0.242924058700E+04 0.57588E-05 -0.53902E-05 1743 0.920E-03
267 F= -.24292406E+04 E0= -.24293217E+04 d E =-.513976E-02
curvature: -5.73 expect dE=-0.885E-01 dE for cont linesearch -0.244E-08
trial: gam= 1.17406 g(F)= 0.154E-01 g(S)= 0.000E+00 ort = 0.916E-05 (trialstep = 0.308E+00)
search vector abs. value= 0.288E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924046769E+04 0.12507E-03 -0.22411E+00 1704 0.180E+00 0.333E-01
DAV: 2 -0.242924478908E+04 -0.43214E-02 -0.49688E-02 1950 0.242E-01 0.185E-01
DAV: 3 -0.242924452734E+04 0.26174E-03 -0.19411E-03 2103 0.457E-02 0.129E-01
DAV: 4 -0.242924444945E+04 0.77891E-04 -0.19935E-03 2220 0.389E-02 0.103E-01
DAV: 5 -0.242924440239E+04 0.47055E-04 -0.16924E-03 2166 0.368E-02 0.729E-02
DAV: 6 -0.242924434830E+04 0.54094E-04 -0.47519E-04 2067 0.193E-02 0.252E-02
DAV: 7 -0.242924434634E+04 0.19578E-05 -0.49406E-05 1698 0.915E-03
268 F= -.24292443E+04 E0= -.24293256E+04 d E =-.375935E-02
trial-energy change: -0.003759 1 .order -0.003763 -0.004758 -0.002769
step: 0.7362(harm= 0.7362) dis= 0.01403 next Energy= -2429.246277 (dE=-0.569E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242923875857E+04 0.55897E-02 -0.43412E+00 1704 0.251E+00 0.462E-01
DAV: 2 -0.242924711303E+04 -0.83545E-02 -0.96023E-02 1950 0.336E-01 0.258E-01
DAV: 3 -0.242924659876E+04 0.51427E-03 -0.36852E-03 2103 0.628E-02 0.179E-01
DAV: 4 -0.242924647182E+04 0.12694E-03 -0.41472E-03 2238 0.548E-02 0.150E-01
DAV: 5 -0.242924635782E+04 0.11400E-03 -0.34200E-03 2193 0.518E-02 0.102E-01
DAV: 6 -0.242924625129E+04 0.10652E-03 -0.91237E-04 2058 0.275E-02 0.350E-02
DAV: 7 -0.242924624770E+04 0.35910E-05 -0.10439E-04 1950 0.129E-02 0.225E-02
DAV: 8 -0.242924624475E+04 0.29516E-05 -0.49061E-05 1851 0.892E-03
269 F= -.24292462E+04 E0= -.24293277E+04 d E =-.565776E-02
curvature: -6.85 expect dE=-0.108E+00 dE for cont linesearch -0.287E-05
trial: gam= 1.01667 g(F)= 0.158E-01 g(S)= 0.000E+00 ort = 0.347E-03 (trialstep = 0.361E+00)
search vector abs. value= 0.314E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924443204E+04 0.18157E-02 -0.34924E+00 1704 0.224E+00 0.408E-01
DAV: 2 -0.242925108943E+04 -0.66574E-02 -0.76708E-02 1950 0.301E-01 0.227E-01
DAV: 3 -0.242925066821E+04 0.42122E-03 -0.21846E-03 2085 0.536E-02 0.158E-01
DAV: 4 -0.242925069313E+04 -0.24921E-04 -0.33500E-03 2319 0.504E-02 0.166E-01
DAV: 5 -0.242925046723E+04 0.22590E-03 -0.32125E-03 2274 0.469E-02 0.768E-02
DAV: 6 -0.242925041616E+04 0.51070E-04 -0.77688E-04 2031 0.238E-02 0.319E-02
DAV: 7 -0.242925041107E+04 0.50934E-05 -0.85322E-05 1914 0.115E-02
270 F= -.24292504E+04 E0= -.24293320E+04 d E =-.416632E-02
trial-energy change: -0.004166 1 .order -0.004213 -0.005830 -0.002596
step: 0.7092(harm= 0.6502) dis= 0.01248 next Energy= -2429.251623 (dE=-0.538E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924576389E+04 0.46523E-02 -0.32633E+00 1704 0.217E+00 0.398E-01
DAV: 2 -0.242925203824E+04 -0.62743E-02 -0.72340E-02 1950 0.292E-01 0.220E-01
DAV: 3 -0.242925165147E+04 0.38677E-03 -0.23174E-03 2085 0.533E-02 0.155E-01
DAV: 4 -0.242925164411E+04 0.73578E-05 -0.33128E-03 2319 0.484E-02 0.154E-01
DAV: 5 -0.242925146867E+04 0.17544E-03 -0.28992E-03 2265 0.455E-02 0.782E-02
DAV: 6 -0.242925140718E+04 0.61492E-04 -0.76418E-04 2031 0.238E-02 0.314E-02
DAV: 7 -0.242925140241E+04 0.47656E-05 -0.84882E-05 1941 0.115E-02
271 F= -.24292514E+04 E0= -.24293330E+04 d E =-.515766E-02
curvature: -6.05 expect dE=-0.108E+00 dE for cont linesearch -0.358E-04
trial: gam= 1.20130 g(F)= 0.179E-01 g(S)= 0.000E+00 ort =-0.136E-02 (trialstep = 0.289E+00)
search vector abs. value= 0.467E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924919640E+04 0.22108E-02 -0.33843E+00 1704 0.221E+00 0.400E-01
DAV: 2 -0.242925571034E+04 -0.65139E-02 -0.74349E-02 1941 0.296E-01 0.220E-01
DAV: 3 -0.242925530898E+04 0.40136E-03 -0.17253E-03 2094 0.504E-02 0.150E-01
DAV: 4 -0.242925534490E+04 -0.35921E-04 -0.27217E-03 2283 0.510E-02 0.153E-01
DAV: 5 -0.242925513636E+04 0.20854E-03 -0.27611E-03 2247 0.451E-02 0.738E-02
DAV: 6 -0.242925509107E+04 0.45287E-04 -0.68338E-04 2004 0.221E-02 0.325E-02
DAV: 7 -0.242925508530E+04 0.57774E-05 -0.75116E-05 1887 0.111E-02
272 F= -.24292551E+04 E0= -.24293368E+04 d E =-.368288E-02
trial-energy change: -0.003683 1 .order -0.003706 -0.004695 -0.002717
step: 0.6859(harm= 0.6859) dis= 0.01511 next Energy= -2429.256975 (dE=-0.557E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242924584165E+04 0.92494E-02 -0.63901E+00 1704 0.304E+00 0.549E-01
DAV: 2 -0.242925811510E+04 -0.12273E-01 -0.14036E-01 1941 0.406E-01 0.303E-01
DAV: 3 -0.242925735903E+04 0.75607E-03 -0.35583E-03 2094 0.708E-02 0.208E-01
DAV: 4 -0.242925735884E+04 0.18749E-06 -0.49295E-03 2283 0.689E-02 0.203E-01
DAV: 5 -0.242925702784E+04 0.33101E-03 -0.52543E-03 2247 0.629E-02 0.108E-01
DAV: 6 -0.242925691372E+04 0.11412E-03 -0.14507E-03 2040 0.318E-02 0.444E-02
DAV: 7 -0.242925690526E+04 0.84610E-05 -0.15025E-04 1986 0.155E-02 0.286E-02
DAV: 8 -0.242925690029E+04 0.49670E-05 -0.60515E-05 1851 0.987E-03
273 F= -.24292569E+04 E0= -.24293387E+04 d E =-.549788E-02
curvature: -9.86 expect dE=-0.168E+00 dE for cont linesearch -0.298E-06
trial: gam= 0.74725 g(F)= 0.170E-01 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.368E+00)
search vector abs. value= 0.278E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925549909E+04 0.14062E-02 -0.32676E+00 1704 0.218E+00 0.409E-01
DAV: 2 -0.242926189765E+04 -0.63986E-02 -0.73921E-02 1959 0.296E-01 0.230E-01
DAV: 3 -0.242926162085E+04 0.27679E-03 -0.47152E-03 2229 0.627E-02 0.202E-01
DAV: 4 -0.242926134641E+04 0.27444E-03 -0.47142E-03 2292 0.476E-02 0.141E-01
DAV: 5 -0.242926115614E+04 0.19027E-03 -0.14800E-03 2022 0.479E-02 0.336E-02
DAV: 6 -0.242926117206E+04 -0.15918E-04 -0.34486E-04 2013 0.211E-02 0.290E-02
DAV: 7 -0.242926116409E+04 0.79722E-05 -0.53567E-05 1824 0.927E-03
274 F= -.24292612E+04 E0= -.24293432E+04 d E =-.426379E-02
trial-energy change: -0.004264 1 .order -0.004318 -0.006309 -0.002327
step: 0.6179(harm= 0.5835) dis= 0.00970 next Energy= -2429.261936 (dE=-0.504E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925921001E+04 0.19621E-02 -0.15018E+00 1704 0.148E+00 0.279E-01
DAV: 2 -0.242926216822E+04 -0.29582E-02 -0.34151E-02 1959 0.201E-01 0.155E-01
DAV: 3 -0.242926203722E+04 0.13099E-03 -0.21111E-03 2229 0.422E-02 0.133E-01
DAV: 4 -0.242926192499E+04 0.11224E-03 -0.21267E-03 2292 0.325E-02 0.970E-02
DAV: 5 -0.242926183615E+04 0.88836E-04 -0.72090E-04 2031 0.333E-02 0.281E-02
DAV: 6 -0.242926183981E+04 -0.36568E-05 -0.19824E-04 2022 0.153E-02 0.214E-02
DAV: 7 -0.242926183428E+04 0.55245E-05 -0.27045E-05 1410 0.718E-03
275 F= -.24292618E+04 E0= -.24293440E+04 d E =-.493399E-02
curvature: -4.62 expect dE=-0.662E-01 dE for cont linesearch -0.132E-04
trial: gam= 0.91433 g(F)= 0.143E-01 g(S)= 0.000E+00 ort =-0.892E-03 (trialstep = 0.418E+00)
search vector abs. value= 0.245E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242925921904E+04 0.26208E-02 -0.37675E+00 1704 0.234E+00 0.426E-01
DAV: 2 -0.242926645849E+04 -0.72394E-02 -0.83583E-02 1959 0.315E-01 0.240E-01
DAV: 3 -0.242926603951E+04 0.41898E-03 -0.32677E-03 2112 0.613E-02 0.183E-01
DAV: 4 -0.242926592303E+04 0.11648E-03 -0.41745E-03 2337 0.506E-02 0.160E-01
DAV: 5 -0.242926572423E+04 0.19879E-03 -0.28568E-03 2166 0.496E-02 0.727E-02
DAV: 6 -0.242926567545E+04 0.48782E-04 -0.94879E-04 2031 0.263E-02 0.320E-02
DAV: 7 -0.242926566814E+04 0.73137E-05 -0.83139E-05 1950 0.117E-02
276 F= -.24292657E+04 E0= -.24293478E+04 d E =-.383385E-02
trial-energy change: -0.003834 1 .order -0.003834 -0.005653 -0.002015
step: 0.6499(harm= 0.6499) dis= 0.00983 next Energy= -2429.266227 (dE=-0.439E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926416983E+04 0.15056E-02 -0.11574E+00 1704 0.130E+00 0.240E-01
DAV: 2 -0.242926643600E+04 -0.22662E-02 -0.26019E-02 1959 0.176E-01 0.133E-01
DAV: 3 -0.242926631403E+04 0.12197E-03 -0.10597E-03 2121 0.341E-02 0.102E-01
DAV: 4 -0.242926628182E+04 0.32209E-04 -0.13374E-03 2337 0.281E-02 0.902E-02
DAV: 5 -0.242926622302E+04 0.58804E-04 -0.89694E-04 2175 0.276E-02 0.408E-02
DAV: 6 -0.242926620657E+04 0.16447E-04 -0.27678E-04 2031 0.147E-02 0.180E-02
DAV: 7 -0.242926620386E+04 0.27115E-05 -0.24181E-05 1365 0.673E-03
277 F= -.24292662E+04 E0= -.24293483E+04 d E =-.436958E-02
curvature: -5.90 expect dE=-0.782E-01 dE for cont linesearch -0.418E-06
trial: gam= 0.82965 g(F)= 0.133E-01 g(S)= 0.000E+00 ort =-0.132E-03 (trialstep = 0.465E+00)
search vector abs. value= 0.182E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926461723E+04 0.15893E-02 -0.33352E+00 1704 0.221E+00 0.415E-01
DAV: 2 -0.242927112335E+04 -0.65061E-02 -0.76146E-02 1986 0.301E-01 0.248E-01
DAV: 3 -0.242927081769E+04 0.30565E-03 -0.67407E-03 2193 0.756E-02 0.212E-01
DAV: 4 -0.242927037624E+04 0.44145E-03 -0.41100E-03 2256 0.528E-02 0.135E-01
DAV: 5 -0.242927035474E+04 0.21503E-04 -0.29177E-03 2130 0.501E-02 0.975E-02
DAV: 6 -0.242927023412E+04 0.12063E-03 -0.12212E-03 2085 0.284E-02 0.313E-02
DAV: 7 -0.242927023287E+04 0.12413E-05 -0.10557E-04 1968 0.133E-02 0.195E-02
DAV: 8 -0.242927023104E+04 0.18358E-05 -0.45481E-05 1815 0.844E-03
278 F= -.24292702E+04 E0= -.24293523E+04 d E =-.402718E-02
trial-energy change: -0.004027 1 .order -0.004049 -0.006110 -0.001989
step: 0.6888(harm= 0.6888) dis= 0.00903 next Energy= -2429.270733 (dE=-0.453E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926935030E+04 0.88258E-03 -0.77720E-01 1716 0.107E+00 0.201E-01
DAV: 2 -0.242927086788E+04 -0.15176E-02 -0.17683E-02 1977 0.145E-01 0.119E-01
DAV: 3 -0.242927080269E+04 0.65196E-04 -0.14985E-03 2184 0.361E-02 0.102E-01
DAV: 4 -0.242927070030E+04 0.10239E-03 -0.94501E-04 2247 0.256E-02 0.654E-02
DAV: 5 -0.242927069507E+04 0.52336E-05 -0.68217E-04 2139 0.243E-02 0.478E-02
DAV: 6 -0.242927066549E+04 0.29578E-04 -0.28995E-04 2094 0.139E-02 0.147E-02
DAV: 7 -0.242927066515E+04 0.34594E-06 -0.24059E-05 1320 0.648E-03
279 F= -.24292707E+04 E0= -.24293528E+04 d E =-.446128E-02
curvature: -4.76 expect dE=-0.592E-01 dE for cont linesearch -0.160E-05
trial: gam= 0.97956 g(F)= 0.124E-01 g(S)= 0.000E+00 ort =-0.247E-03 (trialstep = 0.497E+00)
search vector abs. value= 0.186E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242926816539E+04 0.25001E-02 -0.38210E+00 1704 0.236E+00 0.440E-01
DAV: 2 -0.242927549852E+04 -0.73331E-02 -0.84726E-02 1959 0.318E-01 0.246E-01
DAV: 3 -0.242927511746E+04 0.38106E-03 -0.41315E-03 2157 0.650E-02 0.196E-01
DAV: 4 -0.242927491807E+04 0.19939E-03 -0.43713E-03 2328 0.545E-02 0.163E-01
DAV: 5 -0.242927471823E+04 0.19984E-03 -0.30022E-03 2112 0.531E-02 0.689E-02
DAV: 6 -0.242927468123E+04 0.37005E-04 -0.77813E-04 2022 0.256E-02 0.359E-02
DAV: 7 -0.242927467028E+04 0.10943E-04 -0.89555E-05 1941 0.126E-02 0.223E-02
DAV: 8 -0.242927466687E+04 0.34158E-05 -0.47450E-05 1851 0.882E-03
280 F= -.24292747E+04 E0= -.24293567E+04 d E =-.400172E-02
trial-energy change: -0.004002 1 .order -0.004047 -0.006058 -0.002036
step: 0.7780(harm= 0.7483) dis= 0.01044 next Energy= -2429.275235 (dE=-0.457E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927298350E+04 0.16868E-02 -0.12238E+00 1704 0.134E+00 0.250E-01
DAV: 2 -0.242927534536E+04 -0.23619E-02 -0.27226E-02 1968 0.180E-01 0.139E-01
DAV: 3 -0.242927522370E+04 0.12166E-03 -0.12863E-03 2139 0.368E-02 0.110E-01
DAV: 4 -0.242927516494E+04 0.58761E-04 -0.14250E-03 2319 0.310E-02 0.929E-02
DAV: 5 -0.242927509610E+04 0.68840E-04 -0.94812E-04 2112 0.299E-02 0.378E-02
DAV: 6 -0.242927508554E+04 0.10560E-04 -0.25516E-04 2022 0.147E-02 0.199E-02
DAV: 7 -0.242927508191E+04 0.36308E-05 -0.28502E-05 1383 0.725E-03
281 F= -.24292751E+04 E0= -.24293570E+04 d E =-.441676E-02
curvature: -5.64 expect dE=-0.849E-01 dE for cont linesearch -0.247E-04
trial: gam= 1.24489 g(F)= 0.151E-01 g(S)= 0.000E+00 ort =-0.903E-03 (trialstep = 0.342E+00)
search vector abs. value= 0.302E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927361459E+04 0.14709E-02 -0.29435E+00 1704 0.207E+00 0.377E-01
DAV: 2 -0.242927921626E+04 -0.56017E-02 -0.64251E-02 1941 0.277E-01 0.210E-01
DAV: 3 -0.242927885398E+04 0.36229E-03 -0.16227E-03 2094 0.502E-02 0.148E-01
DAV: 4 -0.242927883822E+04 0.15757E-04 -0.23017E-03 2256 0.465E-02 0.141E-01
DAV: 5 -0.242927864886E+04 0.18936E-03 -0.22902E-03 2193 0.439E-02 0.677E-02
DAV: 6 -0.242927862039E+04 0.28470E-04 -0.71127E-04 2049 0.213E-02 0.297E-02
DAV: 7 -0.242927861469E+04 0.57009E-05 -0.58322E-05 1752 0.960E-03
282 F= -.24292786E+04 E0= -.24293606E+04 d E =-.353278E-02
trial-energy change: -0.003533 1 .order -0.003556 -0.004761 -0.002351
step: 0.6753(harm= 0.6753) dis= 0.01185 next Energy= -2429.279785 (dE=-0.470E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927493278E+04 0.36876E-02 -0.28043E+00 1704 0.202E+00 0.370E-01
DAV: 2 -0.242928030753E+04 -0.53748E-02 -0.61508E-02 1941 0.271E-01 0.205E-01
DAV: 3 -0.242927996947E+04 0.33807E-03 -0.15595E-03 2094 0.489E-02 0.143E-01
DAV: 4 -0.242927994794E+04 0.21529E-04 -0.19822E-03 2184 0.452E-02 0.132E-01
DAV: 5 -0.242927978537E+04 0.16256E-03 -0.20928E-03 2157 0.428E-02 0.701E-02
DAV: 6 -0.242927975208E+04 0.33299E-04 -0.72157E-04 2067 0.209E-02 0.299E-02
DAV: 7 -0.242927974660E+04 0.54736E-05 -0.55861E-05 1689 0.942E-03
283 F= -.24292797E+04 E0= -.24293618E+04 d E =-.466469E-02
curvature: -7.31 expect dE=-0.111E+00 dE for cont linesearch -0.392E-06
trial: gam= 0.87404 g(F)= 0.151E-01 g(S)= 0.000E+00 ort =-0.127E-03 (trialstep = 0.408E+00)
search vector abs. value= 0.245E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242927840874E+04 0.13433E-02 -0.31433E+00 1704 0.214E+00 0.407E-01
DAV: 2 -0.242928438347E+04 -0.59747E-02 -0.69046E-02 1941 0.288E-01 0.223E-01
DAV: 3 -0.242928401724E+04 0.36623E-03 -0.21909E-03 2112 0.535E-02 0.163E-01
DAV: 4 -0.242928402407E+04 -0.68266E-05 -0.40484E-03 2391 0.509E-02 0.163E-01
DAV: 5 -0.242928372970E+04 0.29437E-03 -0.23612E-03 2184 0.469E-02 0.410E-02
DAV: 6 -0.242928374647E+04 -0.16769E-04 -0.40646E-04 1995 0.206E-02 0.321E-02
DAV: 7 -0.242928373626E+04 0.10211E-04 -0.60765E-05 1887 0.975E-03 0.201E-02
DAV: 8 -0.242928373287E+04 0.33858E-05 -0.24355E-05 1266 0.648E-03
284 F= -.24292837E+04 E0= -.24293659E+04 d E =-.398627E-02
trial-energy change: -0.003986 1 .order -0.004004 -0.006134 -0.001873
step: 0.5880(harm= 0.5880) dis= 0.00947 next Energy= -2429.284162 (dE=-0.442E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928310451E+04 0.63175E-03 -0.60776E-01 1704 0.943E-01 0.179E-01
DAV: 2 -0.242928426366E+04 -0.11592E-02 -0.13363E-02 1950 0.127E-01 0.979E-02
DAV: 3 -0.242928419093E+04 0.72727E-04 -0.42768E-04 2112 0.237E-02 0.719E-02
DAV: 4 -0.242928419296E+04 -0.20305E-05 -0.78727E-04 2337 0.225E-02 0.728E-02
DAV: 5 -0.242928413308E+04 0.59880E-04 -0.47716E-04 2184 0.207E-02 0.177E-02
DAV: 6 -0.242928413646E+04 -0.33796E-05 -0.79562E-05 1887 0.924E-03
285 F= -.24292841E+04 E0= -.24293663E+04 d E =-.438986E-02
curvature: -4.80 expect dE=-0.478E-01 dE for cont linesearch -0.224E-06
trial: gam= 0.69355 g(F)= 0.996E-02 g(S)= 0.000E+00 ort =-0.107E-03 (trialstep = 0.444E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928411646E+04 0.16621E-04 -0.18679E+00 1704 0.165E+00 0.320E-01
DAV: 2 -0.242928759383E+04 -0.34774E-02 -0.41241E-02 1959 0.224E-01 0.178E-01
DAV: 3 -0.242928734977E+04 0.24407E-03 -0.17504E-03 2076 0.463E-02 0.126E-01
DAV: 4 -0.242928729921E+04 0.50560E-04 -0.20409E-03 2238 0.401E-02 0.107E-01
DAV: 5 -0.242928721689E+04 0.82317E-04 -0.16199E-03 2202 0.374E-02 0.673E-02
DAV: 6 -0.242928717421E+04 0.42685E-04 -0.52503E-04 2094 0.188E-02 0.264E-02
DAV: 7 -0.242928717001E+04 0.41961E-05 -0.56374E-05 1788 0.992E-03
286 F= -.24292872E+04 E0= -.24293691E+04 d E =-.303355E-02
trial-energy change: -0.003034 1 .order -0.003032 -0.004393 -0.001671
step: 0.7172(harm= 0.7172) dis= 0.00838 next Energy= -2429.287681 (dE=-0.354E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928647688E+04 0.69732E-03 -0.70445E-01 1704 0.102E+00 0.198E-01
DAV: 2 -0.242928780846E+04 -0.13316E-02 -0.15657E-02 1959 0.138E-01 0.109E-01
DAV: 3 -0.242928771517E+04 0.93296E-04 -0.61986E-04 2076 0.285E-02 0.763E-02
DAV: 4 -0.242928769502E+04 0.20145E-04 -0.69516E-04 2175 0.247E-02 0.636E-02
DAV: 5 -0.242928766305E+04 0.31970E-04 -0.57166E-04 2202 0.233E-02 0.415E-02
DAV: 6 -0.242928764690E+04 0.16156E-04 -0.20190E-04 2076 0.116E-02 0.167E-02
DAV: 7 -0.242928764450E+04 0.24000E-05 -0.20030E-05 1248 0.650E-03
287 F= -.24292876E+04 E0= -.24293694E+04 d E =-.350803E-02
curvature: -4.64 expect dE=-0.442E-01 dE for cont linesearch -0.469E-06
trial: gam= 0.95604 g(F)= 0.953E-02 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.499E+00)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928666093E+04 0.98597E-03 -0.23781E+00 1704 0.187E+00 0.360E-01
DAV: 2 -0.242929112777E+04 -0.44668E-02 -0.52494E-02 1977 0.253E-01 0.201E-01
DAV: 3 -0.242929082402E+04 0.30375E-03 -0.22664E-03 2094 0.527E-02 0.149E-01
DAV: 4 -0.242929073908E+04 0.84933E-04 -0.28440E-03 2274 0.458E-02 0.130E-01
DAV: 5 -0.242929060354E+04 0.13555E-03 -0.20541E-03 2148 0.416E-02 0.629E-02
DAV: 6 -0.242929057276E+04 0.30777E-04 -0.60625E-04 2013 0.203E-02 0.281E-02
DAV: 7 -0.242929056709E+04 0.56704E-05 -0.66025E-05 1815 0.104E-02
288 F= -.24292906E+04 E0= -.24293722E+04 d E =-.292259E-02
trial-energy change: -0.002923 1 .order -0.002934 -0.004700 -0.001169
step: 0.6640(harm= 0.6640) dis= 0.00783 next Energy= -2429.290772 (dE=-0.313E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929030177E+04 0.27099E-03 -0.26071E-01 1716 0.619E-01 0.123E-01
DAV: 2 -0.242929081120E+04 -0.50943E-03 -0.58798E-03 1977 0.845E-02 0.665E-02
DAV: 3 -0.242929078009E+04 0.31115E-04 -0.22785E-04 2094 0.173E-02 0.487E-02
DAV: 4 -0.242929077322E+04 0.68697E-05 -0.29124E-04 2103 0.154E-02 0.428E-02
DAV: 5 -0.242929075949E+04 0.13731E-04 -0.23114E-04 2049 0.138E-02 0.222E-02
DAV: 6 -0.242929075512E+04 0.43637E-05 -0.66659E-05 1356 0.677E-03
289 F= -.24292908E+04 E0= -.24293724E+04 d E =-.311063E-02
curvature: -4.45 expect dE=-0.404E-01 dE for cont linesearch -0.292E-06
trial: gam= 0.93032 g(F)= 0.907E-02 g(S)= 0.000E+00 ort =-0.910E-04 (trialstep = 0.532E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242928995586E+04 0.80362E-03 -0.23537E+00 1704 0.185E+00 0.359E-01
DAV: 2 -0.242929422247E+04 -0.42666E-02 -0.50479E-02 1959 0.247E-01 0.197E-01
DAV: 3 -0.242929389438E+04 0.32809E-03 -0.16982E-03 2130 0.458E-02 0.137E-01
DAV: 4 -0.242929396389E+04 -0.69506E-04 -0.40700E-03 2463 0.463E-02 0.155E-01
DAV: 5 -0.242929369515E+04 0.26874E-03 -0.20502E-03 2292 0.393E-02 0.381E-02
DAV: 6 -0.242929370980E+04 -0.14650E-04 -0.31362E-04 2004 0.181E-02 0.269E-02
DAV: 7 -0.242929370234E+04 0.74589E-05 -0.46441E-05 1653 0.898E-03
290 F= -.24292937E+04 E0= -.24293755E+04 d E =-.294722E-02
trial-energy change: -0.002947 1 .order -0.002920 -0.004782 -0.001058
step: 0.6831(harm= 0.6831) dis= 0.00795 next Energy= -2429.293825 (dE=-0.307E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929353186E+04 0.17794E-03 -0.19024E-01 1716 0.528E-01 0.105E-01
DAV: 2 -0.242929389096E+04 -0.35909E-03 -0.41742E-03 1977 0.711E-02 0.557E-02
DAV: 3 -0.242929386449E+04 0.26468E-04 -0.12180E-04 2085 0.132E-02 0.373E-02
DAV: 4 -0.242929387013E+04 -0.56458E-05 -0.30477E-04 2076 0.138E-02 0.434E-02
DAV: 5 -0.242929384973E+04 0.20401E-04 -0.19205E-04 1941 0.114E-02 0.132E-02
DAV: 6 -0.242929384983E+04 -0.98080E-07 -0.25093E-05 1257 0.530E-03
291 F= -.24292938E+04 E0= -.24293757E+04 d E =-.309471E-02
curvature: -4.49 expect dE=-0.407E-01 dE for cont linesearch -0.416E-07
trial: gam= 1.00275 g(F)= 0.907E-02 g(S)= 0.000E+00 ort =-0.331E-04 (trialstep = 0.520E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929317281E+04 0.67692E-03 -0.24120E+00 1704 0.188E+00 0.366E-01
DAV: 2 -0.242929752851E+04 -0.43557E-02 -0.51905E-02 1977 0.251E-01 0.206E-01
DAV: 3 -0.242929720338E+04 0.32513E-03 -0.27332E-03 2076 0.551E-02 0.147E-01
DAV: 4 -0.242929708251E+04 0.12087E-03 -0.26307E-03 2166 0.454E-02 0.113E-01
DAV: 5 -0.242929703788E+04 0.44626E-04 -0.21481E-03 2211 0.411E-02 0.890E-02
DAV: 6 -0.242929694559E+04 0.92295E-04 -0.80276E-04 2193 0.229E-02 0.265E-02
DAV: 7 -0.242929694559E+04 -0.73342E-08 -0.67584E-05 1914 0.110E-02
292 F= -.24292969E+04 E0= -.24293786E+04 d E =-.309576E-02
trial-energy change: -0.003096 1 .order -0.003112 -0.004697 -0.001528
step: 0.7702(harm= 0.7702) dis= 0.00936 next Energy= -2429.297330 (dE=-0.348E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929636943E+04 0.57616E-03 -0.56091E-01 1716 0.905E-01 0.179E-01
DAV: 2 -0.242929741001E+04 -0.10406E-02 -0.12238E-02 1977 0.122E-01 0.998E-02
DAV: 3 -0.242929733566E+04 0.74353E-04 -0.61352E-04 2085 0.267E-02 0.707E-02
DAV: 4 -0.242929730780E+04 0.27858E-04 -0.57780E-04 2148 0.222E-02 0.541E-02
DAV: 5 -0.242929729446E+04 0.13336E-04 -0.45526E-04 2193 0.199E-02 0.415E-02
DAV: 6 -0.242929727488E+04 0.19581E-04 -0.18317E-04 1977 0.109E-02 0.132E-02
DAV: 7 -0.242929727417E+04 0.70939E-06 -0.16151E-05 1212 0.579E-03
293 F= -.24292973E+04 E0= -.24293787E+04 d E =-.342434E-02
curvature: -5.44 expect dE=-0.483E-01 dE for cont linesearch -0.616E-06
trial: gam= 0.99950 g(F)= 0.887E-02 g(S)= 0.000E+00 ort =-0.120E-03 (trialstep = 0.534E+00)
search vector abs. value= 0.136E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929560315E+04 0.16717E-02 -0.27872E+00 1704 0.202E+00 0.391E-01
DAV: 2 -0.242930070763E+04 -0.51045E-02 -0.60839E-02 1968 0.272E-01 0.219E-01
DAV: 3 -0.242930029656E+04 0.41107E-03 -0.25939E-03 2094 0.564E-02 0.148E-01
DAV: 4 -0.242930016258E+04 0.13398E-03 -0.21936E-03 2094 0.456E-02 0.100E-01
DAV: 5 -0.242930005087E+04 0.11171E-03 -0.11419E-03 2040 0.372E-02 0.291E-02
DAV: 6 -0.242930005459E+04 -0.37140E-05 -0.19141E-04 1968 0.157E-02 0.260E-02
DAV: 7 -0.242930004883E+04 0.57536E-05 -0.49085E-05 1509 0.861E-03
294 F= -.24293000E+04 E0= -.24293817E+04 d E =-.277466E-02
trial-energy change: -0.002775 1 .order -0.002763 -0.004676 -0.000850
step: 0.6530(harm= 0.6530) dis= 0.00816 next Energy= -2429.300132 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929990623E+04 0.14835E-03 -0.13797E-01 1716 0.450E-01 0.908E-02
DAV: 2 -0.242930017408E+04 -0.26784E-03 -0.31039E-03 1959 0.613E-02 0.511E-02
DAV: 3 -0.242930016251E+04 0.11571E-04 -0.23316E-04 2094 0.148E-02 0.444E-02
DAV: 4 -0.242930014805E+04 0.14461E-04 -0.20545E-04 1617 0.112E-02 0.299E-02
DAV: 5 -0.242930014597E+04 0.20741E-05 -0.12772E-04 1806 0.102E-02 0.174E-02
DAV: 6 -0.242930014156E+04 0.44133E-05 -0.43106E-05 1230 0.600E-03
295 F= -.24293001E+04 E0= -.24293819E+04 d E =-.286738E-02
curvature: -5.08 expect dE=-0.423E-01 dE for cont linesearch -0.494E-08
trial: gam= 0.88679 g(F)= 0.832E-02 g(S)= 0.000E+00 ort =-0.115E-04 (trialstep = 0.558E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242929877498E+04 0.13710E-02 -0.25336E+00 1704 0.193E+00 0.377E-01
DAV: 2 -0.242930343856E+04 -0.46636E-02 -0.55251E-02 1959 0.259E-01 0.206E-01
DAV: 3 -0.242930305620E+04 0.38236E-03 -0.15881E-03 2085 0.473E-02 0.134E-01
DAV: 4 -0.242930305067E+04 0.55344E-05 -0.26182E-03 2265 0.491E-02 0.123E-01
DAV: 5 -0.242930291157E+04 0.13910E-03 -0.21007E-03 2301 0.370E-02 0.628E-02
DAV: 6 -0.242930288134E+04 0.30231E-04 -0.43997E-04 2031 0.181E-02 0.279E-02
DAV: 7 -0.242930287573E+04 0.56074E-05 -0.70183E-05 1833 0.108E-02
296 F= -.24293029E+04 E0= -.24293846E+04 d E =-.273417E-02
trial-energy change: -0.002734 1 .order -0.002733 -0.004635 -0.000832
step: 0.6800(harm= 0.6800) dis= 0.00780 next Energy= -2429.302966 (dE=-0.282E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930275102E+04 0.13032E-03 -0.12142E-01 1716 0.422E-01 0.859E-02
DAV: 2 -0.242930298700E+04 -0.23598E-03 -0.27272E-03 1968 0.575E-02 0.449E-02
DAV: 3 -0.242930297020E+04 0.16799E-04 -0.68712E-05 1950 0.105E-02 0.288E-02
DAV: 4 -0.242930297090E+04 -0.69775E-06 -0.12180E-04 1680 0.113E-02 0.265E-02
DAV: 5 -0.242930296355E+04 0.73463E-05 -0.94901E-05 1437 0.823E-03
297 F= -.24293030E+04 E0= -.24293847E+04 d E =-.282199E-02
curvature: -4.73 expect dE=-0.381E-01 dE for cont linesearch -0.699E-07
trial: gam= 0.98252 g(F)= 0.807E-02 g(S)= 0.000E+00 ort =-0.413E-04 (trialstep = 0.563E+00)
search vector abs. value= 0.119E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930150590E+04 0.14650E-02 -0.26752E+00 1704 0.198E+00 0.382E-01
DAV: 2 -0.242930634822E+04 -0.48423E-02 -0.57332E-02 1968 0.264E-01 0.209E-01
DAV: 3 -0.242930596545E+04 0.38277E-03 -0.16696E-03 2103 0.493E-02 0.139E-01
DAV: 4 -0.242930599880E+04 -0.33352E-04 -0.30650E-03 2274 0.501E-02 0.137E-01
DAV: 5 -0.242930578502E+04 0.21378E-03 -0.24393E-03 2247 0.430E-02 0.627E-02
DAV: 6 -0.242930576354E+04 0.21483E-04 -0.50168E-04 2013 0.195E-02 0.315E-02
DAV: 7 -0.242930575456E+04 0.89821E-05 -0.65806E-05 1815 0.104E-02
298 F= -.24293058E+04 E0= -.24293867E+04 d E =-.279100E-02
trial-energy change: -0.002791 1 .order -0.002787 -0.004520 -0.001054
step: 0.7342(harm= 0.7342) dis= 0.00858 next Energy= -2429.305911 (dE=-0.295E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930548403E+04 0.27951E-03 -0.24803E-01 1716 0.602E-01 0.120E-01
DAV: 2 -0.242930595240E+04 -0.46837E-03 -0.54825E-03 1977 0.816E-02 0.638E-02
DAV: 3 -0.242930591749E+04 0.34913E-04 -0.15089E-04 2094 0.159E-02 0.420E-02
DAV: 4 -0.242930591688E+04 0.60374E-06 -0.22536E-04 2094 0.154E-02 0.362E-02
DAV: 5 -0.242930589858E+04 0.18301E-04 -0.16625E-04 1995 0.134E-02 0.187E-02
DAV: 6 -0.242930589616E+04 0.24192E-05 -0.47841E-05 1266 0.607E-03
299 F= -.24293059E+04 E0= -.24293865E+04 d E =-.293261E-02
curvature: -5.46 expect dE=-0.458E-01 dE for cont linesearch -0.395E-06
trial: gam= 1.04171 g(F)= 0.839E-02 g(S)= 0.000E+00 ort =-0.930E-04 (trialstep = 0.518E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930449881E+04 0.13998E-02 -0.26236E+00 1704 0.196E+00 0.369E-01
DAV: 2 -0.242930928806E+04 -0.47892E-02 -0.56670E-02 1950 0.262E-01 0.209E-01
DAV: 3 -0.242930892435E+04 0.36370E-03 -0.20479E-03 2094 0.500E-02 0.139E-01
DAV: 4 -0.242930888743E+04 0.36925E-04 -0.27352E-03 2175 0.479E-02 0.118E-01
DAV: 5 -0.242930876571E+04 0.12172E-03 -0.21699E-03 2202 0.411E-02 0.740E-02
DAV: 6 -0.242930871739E+04 0.48322E-04 -0.62163E-04 2130 0.201E-02 0.306E-02
DAV: 7 -0.242930871142E+04 0.59697E-05 -0.64656E-05 1788 0.102E-02
300 F= -.24293087E+04 E0= -.24293899E+04 d E =-.281525E-02
trial-energy change: -0.002815 1 .order -0.002822 -0.004294 -0.001350
step: 0.7549(harm= 0.7549) dis= 0.00937 next Energy= -2429.309028 (dE=-0.313E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930809054E+04 0.62685E-03 -0.55211E-01 1704 0.899E-01 0.173E-01
DAV: 2 -0.242930912640E+04 -0.10359E-02 -0.12126E-02 1959 0.121E-01 0.960E-02
DAV: 3 -0.242930905373E+04 0.72673E-04 -0.42996E-04 2094 0.233E-02 0.641E-02
DAV: 4 -0.242930904258E+04 0.11152E-04 -0.51338E-04 2130 0.218E-02 0.512E-02
DAV: 5 -0.242930901542E+04 0.27156E-04 -0.36616E-04 2148 0.186E-02 0.295E-02
DAV: 6 -0.242930900845E+04 0.69758E-05 -0.10909E-04 1779 0.884E-03 0.148E-02
DAV: 7 -0.242930900622E+04 0.22208E-05 -0.12087E-05 1059 0.478E-03
301 F= -.24293090E+04 E0= -.24293905E+04 d E =-.311006E-02
curvature: -6.27 expect dE=-0.584E-01 dE for cont linesearch -0.212E-06
trial: gam= 1.09512 g(F)= 0.931E-02 g(S)= 0.000E+00 ort =-0.682E-04 (trialstep = 0.446E+00)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242930779877E+04 0.12097E-02 -0.24779E+00 1704 0.190E+00 0.355E-01
DAV: 2 -0.242931233930E+04 -0.45405E-02 -0.53065E-02 1950 0.253E-01 0.201E-01
DAV: 3 -0.242931201208E+04 0.32722E-03 -0.17064E-03 2103 0.454E-02 0.141E-01
DAV: 4 -0.242931209210E+04 -0.80019E-04 -0.42714E-03 2490 0.473E-02 0.159E-01
DAV: 5 -0.242931180230E+04 0.28979E-03 -0.20677E-03 2274 0.404E-02 0.345E-02
DAV: 6 -0.242931182390E+04 -0.21594E-04 -0.24961E-04 1986 0.172E-02 0.274E-02
DAV: 7 -0.242931181733E+04 0.65647E-05 -0.41637E-05 1644 0.842E-03
302 F= -.24293118E+04 E0= -.24293937E+04 d E =-.281111E-02
trial-energy change: -0.002811 1 .order -0.002810 -0.004122 -0.001497
step: 0.7011(harm= 0.7011) dis= 0.00954 next Energy= -2429.312243 (dE=-0.324E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931091996E+04 0.90393E-03 -0.80690E-01 1704 0.109E+00 0.206E-01
DAV: 2 -0.242931242590E+04 -0.15059E-02 -0.17499E-02 1959 0.146E-01 0.114E-01
DAV: 3 -0.242931232233E+04 0.10356E-03 -0.55578E-04 2103 0.260E-02 0.792E-02
DAV: 4 -0.242931234893E+04 -0.26599E-04 -0.13655E-03 2490 0.271E-02 0.903E-02
DAV: 5 -0.242931226004E+04 0.88890E-04 -0.73883E-04 2301 0.229E-02 0.229E-02
DAV: 6 -0.242931226453E+04 -0.44861E-05 -0.86202E-05 1950 0.101E-02
303 F= -.24293123E+04 E0= -.24293943E+04 d E =-.325830E-02
curvature: -6.62 expect dE=-0.585E-01 dE for cont linesearch -0.134E-06
trial: gam= 0.91303 g(F)= 0.883E-02 g(S)= 0.000E+00 ort = 0.595E-04 (trialstep = 0.497E+00)
search vector abs. value= 0.154E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931051726E+04 0.17428E-02 -0.27557E+00 1704 0.201E+00 0.387E-01
DAV: 2 -0.242931559393E+04 -0.50767E-02 -0.59720E-02 1950 0.270E-01 0.215E-01
DAV: 3 -0.242931524673E+04 0.34720E-03 -0.22394E-03 2139 0.544E-02 0.159E-01
DAV: 4 -0.242931522815E+04 0.18580E-04 -0.40068E-03 2373 0.495E-02 0.153E-01
DAV: 5 -0.242931498084E+04 0.24731E-03 -0.21912E-03 2184 0.445E-02 0.426E-02
DAV: 6 -0.242931498768E+04 -0.68418E-05 -0.41549E-04 2004 0.204E-02 0.292E-02
DAV: 7 -0.242931497907E+04 0.86155E-05 -0.56057E-05 1815 0.100E-02
304 F= -.24293150E+04 E0= -.24293964E+04 d E =-.271454E-02
trial-energy change: -0.002715 1 .order -0.002714 -0.004420 -0.001009
step: 0.6444(harm= 0.6444) dis= 0.00796 next Energy= -2429.315128 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931470803E+04 0.27965E-03 -0.24125E-01 1716 0.594E-01 0.117E-01
DAV: 2 -0.242931516870E+04 -0.46067E-03 -0.53385E-03 1968 0.807E-02 0.633E-02
DAV: 3 -0.242931513666E+04 0.32048E-04 -0.15470E-04 2103 0.163E-02 0.447E-02
DAV: 4 -0.242931513827E+04 -0.16175E-05 -0.28683E-04 2229 0.152E-02 0.449E-02
DAV: 5 -0.242931511580E+04 0.22470E-04 -0.21940E-04 2067 0.138E-02 0.173E-02
DAV: 6 -0.242931511433E+04 0.14777E-05 -0.48198E-05 1374 0.642E-03
305 F= -.24293151E+04 E0= -.24293962E+04 d E =-.284980E-02
curvature: -5.60 expect dE=-0.453E-01 dE for cont linesearch -0.484E-06
trial: gam= 0.96250 g(F)= 0.810E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.527E+00)
search vector abs. value= 0.151E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931320582E+04 0.19100E-02 -0.30441E+00 1704 0.211E+00 0.390E-01
DAV: 2 -0.242931869723E+04 -0.54914E-02 -0.64555E-02 1932 0.280E-01 0.225E-01
DAV: 3 -0.242931833837E+04 0.35886E-03 -0.26610E-03 2121 0.566E-02 0.169E-01
DAV: 4 -0.242931824439E+04 0.93983E-04 -0.37467E-03 2337 0.501E-02 0.149E-01
DAV: 5 -0.242931805029E+04 0.19410E-03 -0.25901E-03 2175 0.457E-02 0.607E-02
DAV: 6 -0.242931802650E+04 0.23792E-04 -0.64484E-04 2004 0.226E-02 0.292E-02
DAV: 7 -0.242931802059E+04 0.59168E-05 -0.70050E-05 1887 0.101E-02
306 F= -.24293180E+04 E0= -.24293996E+04 d E =-.290626E-02
trial-energy change: -0.002906 1 .order -0.002882 -0.004207 -0.001556
step: 0.8358(harm= 0.8358) dis= 0.00984 next Energy= -2429.318452 (dE=-0.334E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931677151E+04 0.12550E-02 -0.10484E+00 1704 0.124E+00 0.232E-01
DAV: 2 -0.242931870715E+04 -0.19356E-02 -0.22483E-02 1932 0.165E-01 0.132E-01
DAV: 3 -0.242931858731E+04 0.11985E-03 -0.83795E-04 2112 0.330E-02 0.977E-02
DAV: 4 -0.242931856023E+04 0.27072E-04 -0.11916E-03 2346 0.296E-02 0.875E-02
DAV: 5 -0.242931849656E+04 0.63674E-04 -0.94414E-04 2211 0.270E-02 0.394E-02
DAV: 6 -0.242931848457E+04 0.11993E-04 -0.23896E-04 2004 0.134E-02 0.177E-02
DAV: 7 -0.242931848222E+04 0.23420E-05 -0.24209E-05 1266 0.622E-03
307 F= -.24293185E+04 E0= -.24294004E+04 d E =-.336790E-02
curvature: -7.89 expect dE=-0.839E-01 dE for cont linesearch -0.450E-08
trial: gam= 1.25110 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.928E-05 (trialstep = 0.360E+00)
search vector abs. value= 0.247E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931761696E+04 0.86760E-03 -0.23338E+00 1704 0.185E+00 0.340E-01
DAV: 2 -0.242932184378E+04 -0.42268E-02 -0.49269E-02 1932 0.244E-01 0.191E-01
DAV: 3 -0.242932152419E+04 0.31960E-03 -0.13177E-03 2085 0.421E-02 0.124E-01
DAV: 4 -0.242932153043E+04 -0.62423E-05 -0.23078E-03 2166 0.454E-02 0.106E-01
DAV: 5 -0.242932139165E+04 0.13878E-03 -0.17247E-03 2193 0.361E-02 0.520E-02
DAV: 6 -0.242932137619E+04 0.15462E-04 -0.35566E-04 2058 0.156E-02 0.266E-02
DAV: 7 -0.242932137004E+04 0.61483E-05 -0.39384E-05 1572 0.818E-03
308 F= -.24293214E+04 E0= -.24294036E+04 d E =-.288782E-02
trial-energy change: -0.002888 1 .order -0.002861 -0.003818 -0.001904
step: 0.7176(harm= 0.7176) dis= 0.01045 next Energy= -2429.322290 (dE=-0.381E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242931856941E+04 0.28068E-02 -0.23070E+00 1704 0.184E+00 0.339E-01
DAV: 2 -0.242932276878E+04 -0.41994E-02 -0.48866E-02 1941 0.243E-01 0.190E-01
DAV: 3 -0.242932245512E+04 0.31366E-03 -0.12945E-03 2085 0.420E-02 0.123E-01
DAV: 4 -0.242932245108E+04 0.40399E-05 -0.21454E-03 2121 0.447E-02 0.994E-02
DAV: 5 -0.242932231985E+04 0.13123E-03 -0.14707E-03 2130 0.349E-02 0.460E-02
DAV: 6 -0.242932231008E+04 0.97658E-05 -0.30135E-04 2058 0.149E-02 0.267E-02
DAV: 7 -0.242932230314E+04 0.69390E-05 -0.36340E-05 1482 0.787E-03
309 F= -.24293223E+04 E0= -.24294049E+04 d E =-.382092E-02
curvature: -8.34 expect dE=-0.796E-01 dE for cont linesearch -0.226E-06
trial: gam= 0.91508 g(F)= 0.954E-02 g(S)= 0.000E+00 ort =-0.817E-04 (trialstep = 0.431E+00)
search vector abs. value= 0.216E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932026603E+04 0.20441E-02 -0.29302E+00 1704 0.207E+00 0.381E-01
DAV: 2 -0.242932560201E+04 -0.53360E-02 -0.62081E-02 1959 0.274E-01 0.219E-01
DAV: 3 -0.242932523511E+04 0.36691E-03 -0.20850E-03 2103 0.522E-02 0.154E-01
DAV: 4 -0.242932520440E+04 0.30704E-04 -0.30383E-03 2301 0.508E-02 0.146E-01
DAV: 5 -0.242932503197E+04 0.17243E-03 -0.30149E-03 2247 0.456E-02 0.806E-02
DAV: 6 -0.242932497036E+04 0.61604E-04 -0.79432E-04 2058 0.227E-02 0.304E-02
DAV: 7 -0.242932496582E+04 0.45380E-05 -0.77558E-05 1941 0.115E-02
310 F= -.24293250E+04 E0= -.24294068E+04 d E =-.266268E-02
trial-energy change: -0.002663 1 .order -0.002680 -0.004082 -0.001278
step: 0.6280(harm= 0.6280) dis= 0.00828 next Energy= -2429.325274 (dE=-0.297E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932422397E+04 0.74639E-03 -0.60830E-01 1704 0.942E-01 0.176E-01
DAV: 2 -0.242932535085E+04 -0.11269E-02 -0.13038E-02 1959 0.126E-01 0.997E-02
DAV: 3 -0.242932527766E+04 0.73192E-04 -0.43912E-04 2103 0.242E-02 0.702E-02
DAV: 4 -0.242932527230E+04 0.53623E-05 -0.65783E-04 2283 0.236E-02 0.681E-02
DAV: 5 -0.242932523066E+04 0.41643E-04 -0.60562E-04 2238 0.211E-02 0.344E-02
DAV: 6 -0.242932522013E+04 0.10527E-04 -0.15764E-04 1950 0.105E-02 0.143E-02
DAV: 7 -0.242932521825E+04 0.18803E-05 -0.15560E-05 1203 0.554E-03
311 F= -.24293252E+04 E0= -.24294066E+04 d E =-.291511E-02
curvature: -7.17 expect dE=-0.640E-01 dE for cont linesearch -0.142E-05
trial: gam= 0.94197 g(F)= 0.893E-02 g(S)= 0.000E+00 ort =-0.207E-03 (trialstep = 0.471E+00)
search vector abs. value= 0.200E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932290368E+04 0.23165E-02 -0.32468E+00 1704 0.217E+00 0.398E-01
DAV: 2 -0.242932871294E+04 -0.58093E-02 -0.68352E-02 1932 0.287E-01 0.232E-01
DAV: 3 -0.242932831640E+04 0.39653E-03 -0.36258E-03 2166 0.568E-02 0.173E-01
DAV: 4 -0.242932822378E+04 0.92619E-04 -0.48966E-03 2391 0.496E-02 0.153E-01
DAV: 5 -0.242932805647E+04 0.16731E-03 -0.26603E-03 2256 0.459E-02 0.733E-02
DAV: 6 -0.242932800149E+04 0.54982E-04 -0.60747E-04 2076 0.243E-02 0.283E-02
DAV: 7 -0.242932799630E+04 0.51892E-05 -0.73971E-05 1896 0.111E-02
312 F= -.24293280E+04 E0= -.24294097E+04 d E =-.277805E-02
trial-energy change: -0.002778 1 .order -0.002782 -0.004114 -0.001450
step: 0.7268(harm= 0.7268) dis= 0.00895 next Energy= -2429.328394 (dE=-0.318E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932681689E+04 0.11846E-02 -0.96153E-01 1704 0.118E+00 0.219E-01
DAV: 2 -0.242932857175E+04 -0.17549E-02 -0.20466E-02 1950 0.157E-01 0.126E-01
DAV: 3 -0.242932845857E+04 0.11318E-03 -0.10458E-03 2166 0.308E-02 0.931E-02
DAV: 4 -0.242932843691E+04 0.21661E-04 -0.14566E-03 2391 0.269E-02 0.848E-02
DAV: 5 -0.242932838763E+04 0.49287E-04 -0.82383E-04 2238 0.248E-02 0.412E-02
DAV: 6 -0.242932836979E+04 0.17837E-04 -0.17825E-04 2031 0.133E-02 0.155E-02
DAV: 7 -0.242932836799E+04 0.18011E-05 -0.22267E-05 1356 0.640E-03
313 F= -.24293284E+04 E0= -.24294104E+04 d E =-.314974E-02
curvature: -8.33 expect dE=-0.768E-01 dE for cont linesearch -0.520E-06
trial: gam= 0.99293 g(F)= 0.922E-02 g(S)= 0.000E+00 ort =-0.112E-03 (trialstep = 0.506E+00)
search vector abs. value= 0.206E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932519915E+04 0.31706E-02 -0.38869E+00 1704 0.238E+00 0.436E-01
DAV: 2 -0.242933212470E+04 -0.69255E-02 -0.81161E-02 1950 0.314E-01 0.247E-01
DAV: 3 -0.242933162528E+04 0.49941E-03 -0.26823E-03 2085 0.574E-02 0.171E-01
DAV: 4 -0.242933168040E+04 -0.55112E-04 -0.54119E-03 2391 0.580E-02 0.181E-01
DAV: 5 -0.242933132081E+04 0.35958E-03 -0.32744E-03 2292 0.507E-02 0.557E-02
DAV: 6 -0.242933132239E+04 -0.15766E-05 -0.54794E-04 1986 0.233E-02 0.337E-02
DAV: 7 -0.242933131100E+04 0.11394E-04 -0.73814E-05 1923 0.112E-02 0.215E-02
DAV: 8 -0.242933130668E+04 0.43167E-05 -0.29382E-05 1446 0.725E-03
314 F= -.24293313E+04 E0= -.24294141E+04 d E =-.293869E-02
trial-energy change: -0.002939 1 .order -0.002956 -0.004614 -0.001298
step: 0.7045(harm= 0.7045) dis= 0.00860 next Energy= -2429.331578 (dE=-0.321E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933057367E+04 0.73733E-03 -0.59623E-01 1704 0.933E-01 0.171E-01
DAV: 2 -0.242933164778E+04 -0.10741E-02 -0.12560E-02 1950 0.123E-01 0.970E-02
DAV: 3 -0.242933157057E+04 0.77209E-04 -0.42989E-04 2121 0.228E-02 0.674E-02
DAV: 4 -0.242933157756E+04 -0.69893E-05 -0.84156E-04 2373 0.226E-02 0.722E-02
DAV: 5 -0.242933152400E+04 0.53561E-04 -0.53691E-04 2283 0.200E-02 0.245E-02
DAV: 6 -0.242933152197E+04 0.20298E-05 -0.88878E-05 1806 0.967E-03
315 F= -.24293315E+04 E0= -.24294147E+04 d E =-.315398E-02
curvature: -7.98 expect dE=-0.705E-01 dE for cont linesearch -0.498E-05
trial: gam= 0.98750 g(F)= 0.884E-02 g(S)= 0.000E+00 ort =-0.359E-03 (trialstep = 0.538E+00)
search vector abs. value= 0.209E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242932702048E+04 0.45035E-02 -0.45359E+00 1704 0.257E+00 0.469E-01
DAV: 2 -0.242933520783E+04 -0.81874E-02 -0.95235E-02 1941 0.339E-01 0.264E-01
DAV: 3 -0.242933463076E+04 0.57707E-03 -0.30088E-03 2130 0.591E-02 0.181E-01
DAV: 4 -0.242933479148E+04 -0.16072E-03 -0.66956E-03 2481 0.624E-02 0.228E-01
DAV: 5 -0.242933426492E+04 0.52656E-03 -0.48285E-03 2319 0.538E-02 0.517E-02
DAV: 6 -0.242933430915E+04 -0.44237E-04 -0.43234E-04 1968 0.224E-02 0.362E-02
DAV: 7 -0.242933429742E+04 0.11734E-04 -0.78485E-05 1914 0.111E-02 0.220E-02
DAV: 8 -0.242933429345E+04 0.39668E-05 -0.27817E-05 1320 0.674E-03
316 F= -.24293343E+04 E0= -.24294168E+04 d E =-.277149E-02
trial-energy change: -0.002771 1 .order -0.002745 -0.004566 -0.000925
step: 0.6748(harm= 0.6748) dis= 0.00814 next Energy= -2429.334385 (dE=-0.286E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933391877E+04 0.37865E-03 -0.29316E-01 1704 0.654E-01 0.120E-01
DAV: 2 -0.242933445755E+04 -0.53878E-03 -0.62297E-03 1941 0.867E-02 0.670E-02
DAV: 3 -0.242933441814E+04 0.39416E-04 -0.16486E-04 2103 0.150E-02 0.442E-02
DAV: 4 -0.242933442802E+04 -0.98842E-05 -0.40488E-04 2274 0.168E-02 0.528E-02
DAV: 5 -0.242933439680E+04 0.31216E-04 -0.29093E-04 2157 0.133E-02 0.148E-02
DAV: 6 -0.242933439777E+04 -0.96996E-06 -0.34517E-05 1410 0.583E-03
317 F= -.24293344E+04 E0= -.24294167E+04 d E =-.287581E-02
curvature: -8.33 expect dE=-0.793E-01 dE for cont linesearch -0.155E-05
trial: gam= 1.03181 g(F)= 0.953E-02 g(S)= 0.000E+00 ort =-0.197E-03 (trialstep = 0.510E+00)
search vector abs. value= 0.232E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933027857E+04 0.41182E-02 -0.45480E+00 1704 0.257E+00 0.462E-01
DAV: 2 -0.242933837822E+04 -0.80996E-02 -0.94287E-02 1932 0.337E-01 0.263E-01
DAV: 3 -0.242933776108E+04 0.61714E-03 -0.22330E-03 2085 0.574E-02 0.174E-01
DAV: 4 -0.242933795563E+04 -0.19455E-03 -0.62670E-03 2409 0.640E-02 0.207E-01
DAV: 5 -0.242933742319E+04 0.53244E-03 -0.35409E-03 2310 0.513E-02 0.420E-02
DAV: 6 -0.242933746178E+04 -0.38590E-04 -0.36360E-04 1995 0.205E-02 0.321E-02
DAV: 7 -0.242933745417E+04 0.76088E-05 -0.73253E-05 1968 0.109E-02
318 F= -.24293375E+04 E0= -.24294197E+04 d E =-.305640E-02
trial-energy change: -0.003056 1 .order -0.003054 -0.004757 -0.001352
step: 0.7128(harm= 0.7128) dis= 0.00881 next Energy= -2429.337720 (dE=-0.332E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933653762E+04 0.92416E-03 -0.71718E-01 1704 0.102E+00 0.187E-01
DAV: 2 -0.242933784652E+04 -0.13089E-02 -0.15095E-02 1932 0.135E-01 0.104E-01
DAV: 3 -0.242933775418E+04 0.92344E-04 -0.34946E-04 2085 0.229E-02 0.680E-02
DAV: 4 -0.242933778594E+04 -0.31764E-04 -0.95934E-04 2373 0.253E-02 0.826E-02
DAV: 5 -0.242933770636E+04 0.79582E-04 -0.61957E-04 2346 0.199E-02 0.189E-02
DAV: 6 -0.242933771109E+04 -0.47344E-05 -0.62535E-05 1707 0.825E-03
319 F= -.24293377E+04 E0= -.24294200E+04 d E =-.331332E-02
curvature: -8.87 expect dE=-0.809E-01 dE for cont linesearch -0.793E-06
trial: gam= 0.94115 g(F)= 0.912E-02 g(S)= 0.000E+00 ort =-0.144E-03 (trialstep = 0.551E+00)
search vector abs. value= 0.214E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933287583E+04 0.48305E-02 -0.49496E+00 1704 0.268E+00 0.486E-01
DAV: 2 -0.242934182946E+04 -0.89536E-02 -0.10544E-01 1950 0.355E-01 0.298E-01
DAV: 3 -0.242934143888E+04 0.39058E-03 -0.88668E-03 2265 0.806E-02 0.270E-01
DAV: 4 -0.242934087230E+04 0.56658E-03 -0.81220E-03 2319 0.624E-02 0.172E-01
DAV: 5 -0.242934067384E+04 0.19846E-03 -0.27626E-03 2058 0.577E-02 0.639E-02
DAV: 6 -0.242934064634E+04 0.27499E-04 -0.80278E-04 2022 0.279E-02 0.353E-02
DAV: 7 -0.242934063483E+04 0.11509E-04 -0.97581E-05 1995 0.119E-02 0.241E-02
DAV: 8 -0.242934062864E+04 0.61940E-05 -0.58799E-05 1851 0.986E-03
320 F= -.24293406E+04 E0= -.24294239E+04 d E =-.291755E-02
trial-energy change: -0.002918 1 .order -0.002955 -0.004947 -0.000964
step: 0.6840(harm= 0.6840) dis= 0.00793 next Energy= -2429.340783 (dE=-0.307E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934024126E+04 0.39357E-03 -0.28963E-01 1704 0.649E-01 0.119E-01
DAV: 2 -0.242934077281E+04 -0.53155E-03 -0.61943E-03 1950 0.859E-02 0.716E-02
DAV: 3 -0.242934075201E+04 0.20805E-04 -0.53160E-04 2238 0.192E-02 0.643E-02
DAV: 4 -0.242934071934E+04 0.32661E-04 -0.44574E-04 2058 0.150E-02 0.414E-02
DAV: 5 -0.242934070633E+04 0.13016E-04 -0.14952E-04 1968 0.141E-02 0.131E-02
DAV: 6 -0.242934070555E+04 0.78199E-06 -0.39831E-05 1428 0.668E-03
321 F= -.24293407E+04 E0= -.24294243E+04 d E =-.299445E-02
curvature: -8.16 expect dE=-0.703E-01 dE for cont linesearch -0.665E-05
trial: gam= 0.99776 g(F)= 0.861E-02 g(S)= 0.000E+00 ort =-0.418E-03 (trialstep = 0.560E+00)
search vector abs. value= 0.221E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933493539E+04 0.57709E-02 -0.53637E+00 1704 0.279E+00 0.499E-01
DAV: 2 -0.242934457057E+04 -0.96352E-02 -0.11225E-01 1923 0.367E-01 0.282E-01
DAV: 3 -0.242934383005E+04 0.74052E-03 -0.26197E-03 2094 0.624E-02 0.181E-01
DAV: 4 -0.242934374242E+04 0.87628E-04 -0.45158E-03 2202 0.666E-02 0.146E-01
DAV: 5 -0.242934353177E+04 0.21065E-03 -0.35266E-03 2274 0.475E-02 0.702E-02
DAV: 6 -0.242934350876E+04 0.23013E-04 -0.53645E-04 2013 0.209E-02 0.388E-02
DAV: 7 -0.242934349657E+04 0.12194E-04 -0.92605E-05 1932 0.119E-02 0.241E-02
DAV: 8 -0.242934349199E+04 0.45811E-05 -0.44924E-05 1734 0.863E-03
322 F= -.24293435E+04 E0= -.24294267E+04 d E =-.278644E-02
trial-energy change: -0.002786 1 .order -0.002808 -0.004588 -0.001028
step: 0.7212(harm= 0.7212) dis= 0.00905 next Energy= -2429.343662 (dE=-0.296E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934285656E+04 0.64000E-03 -0.44704E-01 1704 0.806E-01 0.146E-01
DAV: 2 -0.242934367268E+04 -0.81612E-03 -0.94283E-03 1932 0.106E-01 0.810E-02
DAV: 3 -0.242934361299E+04 0.59690E-04 -0.20843E-04 2094 0.180E-02 0.516E-02
DAV: 4 -0.242934360839E+04 0.45966E-05 -0.38466E-04 2202 0.194E-02 0.444E-02
DAV: 5 -0.242934358952E+04 0.18873E-04 -0.31978E-04 2238 0.139E-02 0.217E-02
DAV: 6 -0.242934358662E+04 0.28941E-05 -0.44254E-05 1329 0.622E-03
323 F= -.24293436E+04 E0= -.24294266E+04 d E =-.288108E-02
curvature: -9.73 expect dE=-0.955E-01 dE for cont linesearch -0.118E-04
trial: gam= 1.12692 g(F)= 0.981E-02 g(S)= 0.000E+00 ort =-0.517E-03 (trialstep = 0.452E+00)
search vector abs. value= 0.290E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242933903835E+04 0.45512E-02 -0.46118E+00 1704 0.258E+00 0.459E-01
DAV: 2 -0.242934741711E+04 -0.83788E-02 -0.96752E-02 1950 0.340E-01 0.267E-01
DAV: 3 -0.242934690070E+04 0.51641E-03 -0.37314E-03 2121 0.682E-02 0.200E-01
DAV: 4 -0.242934672566E+04 0.17504E-03 -0.41660E-03 2283 0.581E-02 0.174E-01
DAV: 5 -0.242934655501E+04 0.17064E-03 -0.45928E-03 2193 0.567E-02 0.104E-01
DAV: 6 -0.242934643097E+04 0.12404E-03 -0.12959E-03 2040 0.305E-02 0.349E-02
DAV: 7 -0.242934642961E+04 0.13588E-05 -0.12947E-04 1986 0.140E-02 0.220E-02
DAV: 8 -0.242934642629E+04 0.33257E-05 -0.43575E-05 1707 0.858E-03
324 F= -.24293464E+04 E0= -.24294293E+04 d E =-.283966E-02
trial-energy change: -0.002840 1 .order -0.002885 -0.004172 -0.001597
step: 0.7961(harm= 0.7327) dis= 0.01188 next Energy= -2429.347014 (dE=-0.343E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934249112E+04 0.39385E-02 -0.26664E+00 1704 0.197E+00 0.350E-01
DAV: 2 -0.242934734981E+04 -0.48587E-02 -0.55963E-02 1950 0.258E-01 0.203E-01
DAV: 3 -0.242934705024E+04 0.29957E-03 -0.21112E-03 2121 0.516E-02 0.151E-01
DAV: 4 -0.242934695226E+04 0.97975E-04 -0.23498E-03 2283 0.442E-02 0.132E-01
DAV: 5 -0.242934684800E+04 0.10426E-03 -0.25794E-03 2202 0.429E-02 0.774E-02
DAV: 6 -0.242934678047E+04 0.67536E-04 -0.74412E-04 2040 0.231E-02 0.257E-02
DAV: 7 -0.242934677954E+04 0.93071E-06 -0.73743E-05 1905 0.106E-02
325 F= -.24293468E+04 E0= -.24294294E+04 d E =-.319291E-02
curvature: -10.91 expect dE=-0.144E+00 dE for cont linesearch -0.644E-04
trial: gam= 1.40351 g(F)= 0.132E-01 g(S)= 0.000E+00 ort =-0.131E-02 (trialstep = 0.260E+00)
search vector abs. value= 0.580E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934404032E+04 0.27401E-02 -0.30904E+00 1704 0.211E+00 0.366E-01
DAV: 2 -0.242934963395E+04 -0.55936E-02 -0.64009E-02 1905 0.275E-01 0.209E-01
DAV: 3 -0.242934922862E+04 0.40533E-03 -0.99847E-04 2085 0.423E-02 0.131E-01
DAV: 4 -0.242934912363E+04 0.10499E-03 -0.14430E-03 2049 0.514E-02 0.664E-02
DAV: 5 -0.242934907931E+04 0.44322E-04 -0.70293E-04 2049 0.282E-02 0.391E-02
DAV: 6 -0.242934906813E+04 0.11171E-04 -0.11528E-04 1932 0.109E-02 0.268E-02
DAV: 7 -0.242934906244E+04 0.56925E-05 -0.47114E-05 1401 0.792E-03
326 F= -.24293491E+04 E0= -.24294321E+04 d E =-.228291E-02
trial-energy change: -0.002283 1 .order -0.002303 -0.002963 -0.001642
step: 0.5832(harm= 0.5832) dis= 0.01271 next Energy= -2429.350102 (dE=-0.332E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242934241657E+04 0.66516E-02 -0.47674E+00 1704 0.263E+00 0.454E-01
DAV: 2 -0.242935101835E+04 -0.86018E-02 -0.98616E-02 1905 0.342E-01 0.259E-01
DAV: 3 -0.242935038333E+04 0.63502E-03 -0.15441E-03 2085 0.529E-02 0.163E-01
DAV: 4 -0.242935019781E+04 0.18552E-03 -0.21829E-03 2040 0.638E-02 0.767E-02
DAV: 5 -0.242935014047E+04 0.57339E-04 -0.98364E-04 2049 0.339E-02 0.445E-02
DAV: 6 -0.242935012605E+04 0.14419E-04 -0.13514E-04 1968 0.132E-02 0.325E-02
DAV: 7 -0.242935011846E+04 0.75882E-05 -0.77083E-05 1734 0.958E-03
327 F= -.24293501E+04 E0= -.24294336E+04 d E =-.333892E-02
curvature: -14.85 expect dE=-0.158E+00 dE for cont linesearch -0.756E-06
trial: gam= 0.48610 g(F)= 0.107E-01 g(S)= 0.000E+00 ort = 0.172E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.148E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935034880E+04 -0.22275E-03 -0.12889E+00 1704 0.137E+00 0.267E-01
DAV: 2 -0.242935281474E+04 -0.24659E-02 -0.28868E-02 1995 0.188E-01 0.147E-01
DAV: 3 -0.242935266107E+04 0.15367E-03 -0.14577E-03 2130 0.412E-02 0.114E-01
DAV: 4 -0.242935257789E+04 0.83177E-04 -0.14187E-03 2274 0.324E-02 0.915E-02
DAV: 5 -0.242935252554E+04 0.52350E-04 -0.10818E-03 2202 0.313E-02 0.517E-02
DAV: 6 -0.242935249484E+04 0.30698E-04 -0.38931E-04 2058 0.178E-02 0.183E-02
DAV: 7 -0.242935249420E+04 0.64030E-06 -0.43917E-05 1662 0.793E-03
328 F= -.24293525E+04 E0= -.24294360E+04 d E =-.237574E-02
trial-energy change: -0.002376 1 .order -0.002373 -0.003491 -0.001255
step: 0.5069(harm= 0.5069) dis= 0.00552 next Energy= -2429.352843 (dE=-0.272E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935216063E+04 0.33422E-03 -0.40587E-01 1704 0.770E-01 0.151E-01
DAV: 2 -0.242935293897E+04 -0.77834E-03 -0.90937E-03 1995 0.105E-01 0.819E-02
DAV: 3 -0.242935288376E+04 0.55204E-04 -0.37489E-04 2094 0.224E-02 0.597E-02
DAV: 4 -0.242935286418E+04 0.19587E-04 -0.37211E-04 2220 0.183E-02 0.503E-02
DAV: 5 -0.242935284730E+04 0.16874E-04 -0.34829E-04 2184 0.177E-02 0.324E-02
DAV: 6 -0.242935283569E+04 0.11617E-04 -0.13148E-04 1725 0.994E-03 0.107E-02
DAV: 7 -0.242935283547E+04 0.21473E-06 -0.14920E-05 1095 0.483E-03
329 F= -.24293528E+04 E0= -.24294363E+04 d E =-.271701E-02
curvature: -3.49 expect dE=-0.214E-01 dE for cont linesearch -0.102E-06
trial: gam= 0.63232 g(F)= 0.615E-02 g(S)= 0.000E+00 ort =-0.659E-04 (trialstep = 0.361E+00)
search vector abs. value= 0.652E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935337294E+04 -0.53725E-03 -0.70827E-01 1704 0.102E+00 0.191E-01
DAV: 2 -0.242935470398E+04 -0.13310E-02 -0.15470E-02 1959 0.137E-01 0.107E-01
DAV: 3 -0.242935462434E+04 0.79643E-04 -0.72510E-04 2148 0.281E-02 0.832E-02
DAV: 4 -0.242935459261E+04 0.31729E-04 -0.84093E-04 2292 0.230E-02 0.706E-02
DAV: 5 -0.242935455152E+04 0.41087E-04 -0.50056E-04 2166 0.221E-02 0.285E-02
DAV: 6 -0.242935454473E+04 0.67928E-05 -0.14190E-04 1977 0.116E-02 0.132E-02
DAV: 7 -0.242935454327E+04 0.14612E-05 -0.15836E-05 1068 0.537E-03
330 F= -.24293545E+04 E0= -.24294380E+04 d E =-.170780E-02
trial-energy change: -0.001708 1 .order -0.001703 -0.002205 -0.001200
step: 0.7928(harm= 0.7928) dis= 0.00545 next Energy= -2429.355255 (dE=-0.242E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935359637E+04 0.94836E-03 -0.10117E+00 1704 0.122E+00 0.229E-01
DAV: 2 -0.242935550368E+04 -0.19073E-02 -0.22132E-02 1968 0.164E-01 0.128E-01
DAV: 3 -0.242935539157E+04 0.11212E-03 -0.10424E-03 2157 0.338E-02 0.100E-01
DAV: 4 -0.242935534346E+04 0.48112E-04 -0.12100E-03 2328 0.276E-02 0.840E-02
DAV: 5 -0.242935528498E+04 0.58474E-04 -0.70914E-04 2157 0.266E-02 0.339E-02
DAV: 6 -0.242935527521E+04 0.97734E-05 -0.20353E-04 2040 0.139E-02 0.159E-02
DAV: 7 -0.242935527297E+04 0.22376E-05 -0.22877E-05 1185 0.651E-03
331 F= -.24293553E+04 E0= -.24294386E+04 d E =-.243750E-02
curvature: -4.23 expect dE=-0.323E-01 dE for cont linesearch -0.207E-07
trial: gam= 1.20258 g(F)= 0.763E-02 g(S)= 0.000E+00 ort = 0.178E-04 (trialstep = 0.286E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935592498E+04 -0.64977E-03 -0.70948E-01 1704 0.102E+00 0.185E-01
DAV: 2 -0.242935724746E+04 -0.13225E-02 -0.15262E-02 1950 0.136E-01 0.101E-01
DAV: 3 -0.242935715260E+04 0.94862E-04 -0.29594E-04 2085 0.228E-02 0.664E-02
DAV: 4 -0.242935717247E+04 -0.19867E-04 -0.60715E-04 2283 0.250E-02 0.747E-02
DAV: 5 -0.242935710572E+04 0.66748E-04 -0.51187E-04 2274 0.201E-02 0.230E-02
DAV: 6 -0.242935710736E+04 -0.16429E-05 -0.79030E-05 1752 0.836E-03
332 F= -.24293571E+04 E0= -.24294405E+04 d E =-.183439E-02
trial-energy change: -0.001834 1 .order -0.001823 -0.002189 -0.001457
step: 0.8556(harm= 0.8556) dis= 0.00731 next Energy= -2429.358546 (dE=-0.327E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935398211E+04 0.31236E-02 -0.28079E+00 1704 0.203E+00 0.369E-01
DAV: 2 -0.242935919473E+04 -0.52126E-02 -0.60406E-02 1950 0.270E-01 0.201E-01
DAV: 3 -0.242935882215E+04 0.37258E-03 -0.12397E-03 2076 0.457E-02 0.133E-01
DAV: 4 -0.242935890156E+04 -0.79407E-04 -0.26530E-03 2310 0.496E-02 0.151E-01
DAV: 5 -0.242935862347E+04 0.27808E-03 -0.19533E-03 2328 0.402E-02 0.411E-02
DAV: 6 -0.242935863565E+04 -0.12178E-04 -0.28483E-04 1977 0.167E-02 0.285E-02
DAV: 7 -0.242935862871E+04 0.69453E-05 -0.50464E-05 1707 0.903E-03
333 F= -.24293586E+04 E0= -.24294423E+04 d E =-.335573E-02
curvature: -5.70 expect dE=-0.511E-01 dE for cont linesearch -0.157E-05
trial: gam= 1.16754 g(F)= 0.896E-02 g(S)= 0.000E+00 ort = 0.168E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.148E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935903677E+04 -0.40111E-03 -0.94830E-01 1704 0.118E+00 0.218E-01
DAV: 2 -0.242936083787E+04 -0.18011E-02 -0.20692E-02 1932 0.158E-01 0.116E-01
DAV: 3 -0.242936070842E+04 0.12945E-03 -0.35980E-04 2085 0.258E-02 0.744E-02
DAV: 4 -0.242936072310E+04 -0.14681E-04 -0.72391E-04 2184 0.304E-02 0.745E-02
DAV: 5 -0.242936065430E+04 0.68809E-04 -0.55446E-04 2229 0.209E-02 0.252E-02
DAV: 6 -0.242936065504E+04 -0.74451E-06 -0.70222E-05 1779 0.828E-03
334 F= -.24293607E+04 E0= -.24294443E+04 d E =-.202633E-02
trial-energy change: -0.002026 1 .order -0.002015 -0.002519 -0.001512
step: 0.6880(harm= 0.6880) dis= 0.00727 next Energy= -2429.361780 (dE=-0.315E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242935823756E+04 0.24167E-02 -0.21384E+00 1704 0.177E+00 0.329E-01
DAV: 2 -0.242936226829E+04 -0.40307E-02 -0.46532E-02 1941 0.237E-01 0.175E-01
DAV: 3 -0.242936197611E+04 0.29217E-03 -0.90441E-04 2076 0.398E-02 0.114E-01
DAV: 4 -0.242936205597E+04 -0.79855E-04 -0.22555E-03 2337 0.460E-02 0.136E-01
DAV: 5 -0.242936182741E+04 0.22856E-03 -0.15404E-03 2337 0.349E-02 0.322E-02
DAV: 6 -0.242936184206E+04 -0.14654E-04 -0.14855E-04 1968 0.136E-02 0.248E-02
DAV: 7 -0.242936183750E+04 0.45651E-05 -0.39219E-05 1545 0.783E-03
335 F= -.24293618E+04 E0= -.24294453E+04 d E =-.320879E-02
curvature: -5.57 expect dE=-0.464E-01 dE for cont linesearch -0.119E-05
trial: gam= 0.93718 g(F)= 0.832E-02 g(S)= 0.000E+00 ort = 0.178E-03 (trialstep = 0.358E+00)
search vector abs. value= 0.139E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936172771E+04 0.11435E-03 -0.14455E+00 1704 0.145E+00 0.265E-01
DAV: 2 -0.242936447020E+04 -0.27425E-02 -0.31625E-02 1941 0.194E-01 0.147E-01
DAV: 3 -0.242936428291E+04 0.18730E-03 -0.93225E-04 2085 0.346E-02 0.970E-02
DAV: 4 -0.242936425608E+04 0.26822E-04 -0.12534E-03 2103 0.328E-02 0.712E-02
DAV: 5 -0.242936419753E+04 0.58551E-04 -0.74764E-04 2094 0.259E-02 0.348E-02
DAV: 6 -0.242936419100E+04 0.65358E-05 -0.15749E-04 1959 0.116E-02 0.211E-02
DAV: 7 -0.242936418663E+04 0.43658E-05 -0.24187E-05 1113 0.659E-03
336 F= -.24293642E+04 E0= -.24294477E+04 d E =-.234913E-02
trial-energy change: -0.002349 1 .order -0.002341 -0.003036 -0.001645
step: 0.7804(harm= 0.7804) dis= 0.00861 next Energy= -2429.365151 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936175320E+04 0.24378E-02 -0.20216E+00 1704 0.172E+00 0.313E-01
DAV: 2 -0.242936558649E+04 -0.38333E-02 -0.44174E-02 1941 0.230E-01 0.174E-01
DAV: 3 -0.242936531983E+04 0.26666E-03 -0.12652E-03 2085 0.406E-02 0.115E-01
DAV: 4 -0.242936528346E+04 0.36367E-04 -0.18012E-03 2103 0.391E-02 0.839E-02
DAV: 5 -0.242936519526E+04 0.88206E-04 -0.10299E-03 2085 0.302E-02 0.378E-02
DAV: 6 -0.242936518937E+04 0.58854E-05 -0.19638E-04 1995 0.134E-02 0.252E-02
DAV: 7 -0.242936518294E+04 0.64302E-05 -0.35987E-05 1320 0.784E-03
337 F= -.24293652E+04 E0= -.24294488E+04 d E =-.334544E-02
curvature: -6.38 expect dE=-0.559E-01 dE for cont linesearch -0.463E-07
trial: gam= 1.07362 g(F)= 0.876E-02 g(S)= 0.000E+00 ort = 0.318E-04 (trialstep = 0.364E+00)
search vector abs. value= 0.169E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936456318E+04 0.62619E-03 -0.18217E+00 1704 0.163E+00 0.294E-01
DAV: 2 -0.242936797170E+04 -0.34085E-02 -0.39620E-02 1932 0.218E-01 0.165E-01
DAV: 3 -0.242936772999E+04 0.24171E-03 -0.10119E-03 2085 0.381E-02 0.108E-01
DAV: 4 -0.242936771043E+04 0.19557E-04 -0.16591E-03 2184 0.384E-02 0.991E-02
DAV: 5 -0.242936763461E+04 0.75824E-04 -0.14427E-03 2283 0.294E-02 0.525E-02
DAV: 6 -0.242936761161E+04 0.22998E-04 -0.25185E-04 2004 0.144E-02 0.235E-02
DAV: 7 -0.242936760796E+04 0.36567E-05 -0.42843E-05 1482 0.808E-03
338 F= -.24293676E+04 E0= -.24294514E+04 d E =-.242501E-02
trial-energy change: -0.002425 1 .order -0.002413 -0.003197 -0.001629
step: 0.7415(harm= 0.7415) dis= 0.00934 next Energy= -2429.368443 (dE=-0.326E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936519617E+04 0.24154E-02 -0.19697E+00 1704 0.169E+00 0.306E-01
DAV: 2 -0.242936888414E+04 -0.36880E-02 -0.42849E-02 1932 0.227E-01 0.171E-01
DAV: 3 -0.242936861828E+04 0.26586E-03 -0.10236E-03 2085 0.394E-02 0.110E-01
DAV: 4 -0.242936855821E+04 0.60070E-04 -0.14377E-03 2076 0.400E-02 0.747E-02
DAV: 5 -0.242936850301E+04 0.55196E-04 -0.97287E-04 2166 0.271E-02 0.384E-02
DAV: 6 -0.242936849369E+04 0.93190E-05 -0.15810E-04 2040 0.120E-02 0.248E-02
DAV: 7 -0.242936848812E+04 0.55786E-05 -0.35111E-05 1275 0.743E-03
339 F= -.24293685E+04 E0= -.24294524E+04 d E =-.330517E-02
curvature: -7.12 expect dE=-0.697E-01 dE for cont linesearch -0.968E-08
trial: gam= 1.07838 g(F)= 0.979E-02 g(S)= 0.000E+00 ort = 0.151E-04 (trialstep = 0.360E+00)
search vector abs. value= 0.206E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936759058E+04 0.90312E-03 -0.21435E+00 1704 0.177E+00 0.321E-01
DAV: 2 -0.242937160821E+04 -0.40176E-02 -0.46384E-02 1923 0.236E-01 0.176E-01
DAV: 3 -0.242937132051E+04 0.28770E-03 -0.92377E-04 2085 0.388E-02 0.114E-01
DAV: 4 -0.242937134382E+04 -0.23314E-04 -0.19896E-03 2220 0.462E-02 0.113E-01
DAV: 5 -0.242937120077E+04 0.14305E-03 -0.15974E-03 2256 0.330E-02 0.449E-02
DAV: 6 -0.242937119585E+04 0.49132E-05 -0.22960E-04 1977 0.136E-02 0.262E-02
DAV: 7 -0.242937119018E+04 0.56729E-05 -0.46243E-05 1590 0.812E-03
340 F= -.24293712E+04 E0= -.24294550E+04 d E =-.270206E-02
trial-energy change: -0.002702 1 .order -0.002688 -0.003525 -0.001852
step: 0.7577(harm= 0.7577) dis= 0.01071 next Energy= -2429.372202 (dE=-0.371E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242936783197E+04 0.33639E-02 -0.26261E+00 1704 0.196E+00 0.356E-01
DAV: 2 -0.242937274807E+04 -0.49161E-02 -0.56894E-02 1923 0.261E-01 0.195E-01
DAV: 3 -0.242937240195E+04 0.34611E-03 -0.12890E-03 2085 0.445E-02 0.129E-01
DAV: 4 -0.242937245814E+04 -0.56190E-04 -0.26613E-03 2292 0.502E-02 0.141E-01
DAV: 5 -0.242937223897E+04 0.21918E-03 -0.22272E-03 2274 0.400E-02 0.536E-02
DAV: 6 -0.242937223268E+04 0.62906E-05 -0.38698E-04 2013 0.173E-02 0.300E-02
DAV: 7 -0.242937222483E+04 0.78417E-05 -0.59590E-05 1815 0.948E-03
341 F= -.24293722E+04 E0= -.24294558E+04 d E =-.373672E-02
curvature: -7.97 expect dE=-0.781E-01 dE for cont linesearch -0.990E-08
trial: gam= 1.01351 g(F)= 0.980E-02 g(S)= 0.000E+00 ort =-0.160E-04 (trialstep = 0.409E+00)
search vector abs. value= 0.222E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937009930E+04 0.21334E-02 -0.28983E+00 1704 0.205E+00 0.375E-01
DAV: 2 -0.242937554068E+04 -0.54414E-02 -0.62719E-02 1932 0.274E-01 0.206E-01
DAV: 3 -0.242937515368E+04 0.38700E-03 -0.10539E-03 2067 0.438E-02 0.130E-01
DAV: 4 -0.242937504316E+04 0.11052E-03 -0.14819E-03 2031 0.512E-02 0.624E-02
DAV: 5 -0.242937500832E+04 0.34839E-04 -0.70229E-04 2040 0.267E-02 0.383E-02
DAV: 6 -0.242937499631E+04 0.12015E-04 -0.91416E-05 1932 0.115E-02 0.272E-02
DAV: 7 -0.242937499162E+04 0.46903E-05 -0.57241E-05 1473 0.875E-03
342 F= -.24293750E+04 E0= -.24294586E+04 d E =-.276678E-02
trial-energy change: -0.002767 1 .order -0.002754 -0.003999 -0.001510
step: 0.6568(harm= 0.6568) dis= 0.01032 next Energy= -2429.375437 (dE=-0.321E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937365391E+04 0.13424E-02 -0.10671E+00 1704 0.125E+00 0.229E-01
DAV: 2 -0.242937567424E+04 -0.20203E-02 -0.23185E-02 1932 0.167E-01 0.125E-01
DAV: 3 -0.242937553481E+04 0.13943E-03 -0.42411E-04 2067 0.272E-02 0.802E-02
DAV: 4 -0.242937555185E+04 -0.17036E-04 -0.10436E-03 2247 0.331E-02 0.859E-02
DAV: 5 -0.242937547471E+04 0.77140E-04 -0.81103E-04 2292 0.220E-02 0.283E-02
DAV: 6 -0.242937547504E+04 -0.33109E-06 -0.68525E-05 1734 0.894E-03
343 F= -.24293755E+04 E0= -.24294590E+04 d E =-.325021E-02
curvature: -7.44 expect dE=-0.587E-01 dE for cont linesearch -0.540E-07
trial: gam= 0.76980 g(F)= 0.789E-02 g(S)= 0.000E+00 ort = 0.401E-04 (trialstep = 0.458E+00)
search vector abs. value= 0.139E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937406049E+04 0.14142E-02 -0.22832E+00 1704 0.182E+00 0.337E-01
DAV: 2 -0.242937833876E+04 -0.42783E-02 -0.49920E-02 1941 0.246E-01 0.189E-01
DAV: 3 -0.242937805121E+04 0.28754E-03 -0.13348E-03 2076 0.451E-02 0.128E-01
DAV: 4 -0.242937804665E+04 0.45688E-05 -0.16698E-03 2193 0.438E-02 0.122E-01
DAV: 5 -0.242937789648E+04 0.15016E-03 -0.16423E-03 2211 0.393E-02 0.597E-02
DAV: 6 -0.242937787633E+04 0.20152E-04 -0.49366E-04 2031 0.183E-02 0.296E-02
DAV: 7 -0.242937786879E+04 0.75395E-05 -0.53251E-05 1662 0.927E-03
344 F= -.24293779E+04 E0= -.24294618E+04 d E =-.239375E-02
trial-energy change: -0.002394 1 .order -0.002370 -0.003630 -0.001110
step: 0.6603(harm= 0.6603) dis= 0.00887 next Energy= -2429.378090 (dE=-0.261E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937734518E+04 0.53115E-03 -0.44354E-01 1704 0.803E-01 0.151E-01
DAV: 2 -0.242937819631E+04 -0.85113E-03 -0.98641E-03 1950 0.109E-01 0.837E-02
DAV: 3 -0.242937814130E+04 0.55018E-04 -0.27420E-04 2076 0.204E-02 0.568E-02
DAV: 4 -0.242937813853E+04 0.27628E-05 -0.34544E-04 2184 0.195E-02 0.529E-02
DAV: 5 -0.242937811066E+04 0.27878E-04 -0.32893E-04 2202 0.177E-02 0.283E-02
DAV: 6 -0.242937810467E+04 0.59840E-05 -0.10242E-04 1761 0.856E-03 0.133E-02
DAV: 7 -0.242937810293E+04 0.17407E-05 -0.10906E-05 1059 0.453E-03
345 F= -.24293781E+04 E0= -.24294622E+04 d E =-.262789E-02
curvature: -5.81 expect dE=-0.393E-01 dE for cont linesearch -0.617E-07
trial: gam= 0.85856 g(F)= 0.677E-02 g(S)= 0.000E+00 ort =-0.385E-04 (trialstep = 0.499E+00)
search vector abs. value= 0.109E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937677956E+04 0.13251E-02 -0.21048E+00 1704 0.175E+00 0.329E-01
DAV: 2 -0.242938070513E+04 -0.39256E-02 -0.45822E-02 1959 0.235E-01 0.179E-01
DAV: 3 -0.242938039846E+04 0.30666E-03 -0.89485E-04 2076 0.402E-02 0.114E-01
DAV: 4 -0.242938036740E+04 0.31063E-04 -0.15344E-03 2139 0.461E-02 0.888E-02
DAV: 5 -0.242938028337E+04 0.84033E-04 -0.11473E-03 2238 0.299E-02 0.424E-02
DAV: 6 -0.242938027331E+04 0.10054E-04 -0.16381E-04 1968 0.128E-02 0.259E-02
DAV: 7 -0.242938026814E+04 0.51762E-05 -0.49545E-05 1455 0.814E-03
346 F= -.24293803E+04 E0= -.24294642E+04 d E =-.216521E-02
trial-energy change: -0.002165 1 .order -0.002149 -0.003358 -0.000941
step: 0.6928(harm= 0.6928) dis= 0.00841 next Energy= -2429.380435 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937990544E+04 0.36787E-03 -0.31902E-01 1704 0.681E-01 0.131E-01
DAV: 2 -0.242938051604E+04 -0.61060E-03 -0.70543E-03 1968 0.920E-02 0.697E-02
DAV: 3 -0.242938047080E+04 0.45245E-04 -0.13020E-04 2085 0.160E-02 0.439E-02
DAV: 4 -0.242938046241E+04 0.83867E-05 -0.21222E-04 2058 0.181E-02 0.257E-02
DAV: 5 -0.242938045387E+04 0.85440E-05 -0.12218E-04 1842 0.103E-02 0.126E-02
DAV: 6 -0.242938045242E+04 0.14462E-05 -0.10626E-05 1041 0.442E-03
347 F= -.24293805E+04 E0= -.24294642E+04 d E =-.234949E-02
curvature: -5.63 expect dE=-0.341E-01 dE for cont linesearch -0.108E-06
trial: gam= 0.88374 g(F)= 0.605E-02 g(S)= 0.000E+00 ort =-0.459E-04 (trialstep = 0.538E+00)
search vector abs. value= 0.914E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242937919934E+04 0.12545E-02 -0.20056E+00 1704 0.170E+00 0.317E-01
DAV: 2 -0.242938289047E+04 -0.36911E-02 -0.43290E-02 1950 0.228E-01 0.175E-01
DAV: 3 -0.242938260210E+04 0.28837E-03 -0.86286E-04 2067 0.391E-02 0.111E-01
DAV: 4 -0.242938259019E+04 0.11913E-04 -0.16024E-03 2166 0.446E-02 0.950E-02
DAV: 5 -0.242938248816E+04 0.10203E-03 -0.11540E-03 2256 0.296E-02 0.398E-02
DAV: 6 -0.242938248324E+04 0.49188E-05 -0.15185E-04 1959 0.120E-02 0.239E-02
DAV: 7 -0.242938247854E+04 0.47070E-05 -0.39150E-05 1419 0.772E-03
348 F= -.24293825E+04 E0= -.24294661E+04 d E =-.202612E-02
trial-energy change: -0.002026 1 .order -0.002007 -0.003231 -0.000783
step: 0.7095(harm= 0.7095) dis= 0.00780 next Energy= -2429.382584 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938225528E+04 0.22796E-03 -0.20567E-01 1704 0.546E-01 0.104E-01
DAV: 2 -0.242938264664E+04 -0.39136E-03 -0.45344E-03 1959 0.736E-02 0.561E-02
DAV: 3 -0.242938261827E+04 0.28364E-04 -0.90626E-05 2076 0.127E-02 0.352E-02
DAV: 4 -0.242938261461E+04 0.36619E-05 -0.15905E-04 2058 0.142E-02 0.247E-02
DAV: 5 -0.242938260723E+04 0.73870E-05 -0.97067E-05 1509 0.834E-03
349 F= -.24293826E+04 E0= -.24294661E+04 d E =-.215481E-02
curvature: -5.40 expect dE=-0.328E-01 dE for cont linesearch -0.402E-07
trial: gam= 1.00056 g(F)= 0.608E-02 g(S)= 0.000E+00 ort =-0.261E-04 (trialstep = 0.536E+00)
search vector abs. value= 0.975E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938140991E+04 0.12047E-02 -0.21288E+00 1704 0.175E+00 0.332E-01
DAV: 2 -0.242938526236E+04 -0.38525E-02 -0.45640E-02 1950 0.234E-01 0.185E-01
DAV: 3 -0.242938498346E+04 0.27891E-03 -0.14843E-03 2067 0.448E-02 0.126E-01
DAV: 4 -0.242938494404E+04 0.39421E-04 -0.15591E-03 2247 0.414E-02 0.115E-01
DAV: 5 -0.242938482287E+04 0.12117E-03 -0.15489E-03 2247 0.373E-02 0.622E-02
DAV: 6 -0.242938479614E+04 0.26728E-04 -0.54192E-04 2085 0.186E-02 0.266E-02
DAV: 7 -0.242938479117E+04 0.49703E-05 -0.56347E-05 1626 0.884E-03
350 F= -.24293848E+04 E0= -.24294687E+04 d E =-.218394E-02
trial-energy change: -0.002184 1 .order -0.002133 -0.003246 -0.001019
step: 0.7418(harm= 0.7811) dis= 0.00877 next Energy= -2429.384990 (dE=-0.238E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938449496E+04 0.30118E-03 -0.31425E-01 1704 0.673E-01 0.130E-01
DAV: 2 -0.242938508440E+04 -0.58945E-03 -0.68720E-03 1950 0.906E-02 0.708E-02
DAV: 3 -0.242938504291E+04 0.41493E-04 -0.19981E-04 2067 0.171E-02 0.470E-02
DAV: 4 -0.242938503825E+04 0.46624E-05 -0.22060E-04 2094 0.162E-02 0.405E-02
DAV: 5 -0.242938502140E+04 0.16845E-04 -0.19533E-04 2130 0.140E-02 0.227E-02
DAV: 6 -0.242938501740E+04 0.40067E-05 -0.66139E-05 1356 0.683E-03
351 F= -.24293850E+04 E0= -.24294692E+04 d E =-.241017E-02
curvature: -6.13 expect dE=-0.382E-01 dE for cont linesearch -0.444E-05
trial: gam= 0.99916 g(F)= 0.623E-02 g(S)= 0.000E+00 ort = 0.266E-03 (trialstep = 0.541E+00)
search vector abs. value= 0.104E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938375572E+04 0.12657E-02 -0.22647E+00 1704 0.180E+00 0.341E-01
DAV: 2 -0.242938784043E+04 -0.40847E-02 -0.48568E-02 1950 0.240E-01 0.191E-01
DAV: 3 -0.242938752659E+04 0.31384E-03 -0.15040E-03 2076 0.456E-02 0.126E-01
DAV: 4 -0.242938751903E+04 0.75598E-05 -0.23736E-03 2265 0.455E-02 0.119E-01
DAV: 5 -0.242938740003E+04 0.11899E-03 -0.20633E-03 2265 0.371E-02 0.629E-02
DAV: 6 -0.242938736943E+04 0.30603E-04 -0.39989E-04 2022 0.176E-02 0.276E-02
DAV: 7 -0.242938736430E+04 0.51274E-05 -0.57579E-05 1707 0.932E-03
352 F= -.24293874E+04 E0= -.24294712E+04 d E =-.234691E-02
trial-energy change: -0.002347 1 .order -0.002311 -0.003512 -0.001110
step: 0.7905(harm= 0.7905) dis= 0.01011 next Energy= -2429.387585 (dE=-0.257E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938682663E+04 0.54280E-03 -0.48464E-01 1704 0.835E-01 0.160E-01
DAV: 2 -0.242938772421E+04 -0.89758E-03 -0.10540E-02 1950 0.112E-01 0.881E-02
DAV: 3 -0.242938765732E+04 0.66896E-04 -0.28882E-04 2076 0.210E-02 0.571E-02
DAV: 4 -0.242938765419E+04 0.31246E-05 -0.49087E-04 2202 0.215E-02 0.495E-02
DAV: 5 -0.242938763043E+04 0.23766E-04 -0.38623E-04 2229 0.165E-02 0.264E-02
DAV: 6 -0.242938762494E+04 0.54898E-05 -0.67782E-05 1509 0.757E-03
353 F= -.24293876E+04 E0= -.24294713E+04 d E =-.260754E-02
curvature: -6.34 expect dE=-0.441E-01 dE for cont linesearch -0.238E-07
trial: gam= 1.19447 g(F)= 0.696E-02 g(S)= 0.000E+00 ort = 0.198E-04 (trialstep = 0.395E+00)
search vector abs. value= 0.156E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938687258E+04 0.75785E-03 -0.17679E+00 1704 0.159E+00 0.295E-01
DAV: 2 -0.242939007286E+04 -0.32003E-02 -0.37791E-02 1941 0.211E-01 0.172E-01
DAV: 3 -0.242938988910E+04 0.18376E-03 -0.18664E-03 2121 0.449E-02 0.129E-01
DAV: 4 -0.242938981694E+04 0.72168E-04 -0.19007E-03 2274 0.382E-02 0.110E-01
DAV: 5 -0.242938974373E+04 0.73207E-04 -0.15019E-03 2166 0.352E-02 0.586E-02
DAV: 6 -0.242938970746E+04 0.36267E-04 -0.47552E-04 2040 0.185E-02 0.231E-02
DAV: 7 -0.242938970455E+04 0.29113E-05 -0.50135E-05 1779 0.860E-03
354 F= -.24293897E+04 E0= -.24294731E+04 d E =-.207962E-02
trial-energy change: -0.002080 1 .order -0.002078 -0.002759 -0.001396
step: 0.8001(harm= 0.8001) dis= 0.01260 next Energy= -2429.390417 (dE=-0.279E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938740171E+04 0.23058E-02 -0.18548E+00 1704 0.163E+00 0.302E-01
DAV: 2 -0.242939078436E+04 -0.33827E-02 -0.39714E-02 1941 0.216E-01 0.176E-01
DAV: 3 -0.242939058701E+04 0.19735E-03 -0.18704E-03 2121 0.452E-02 0.130E-01
DAV: 4 -0.242939052122E+04 0.65788E-04 -0.20147E-03 2274 0.392E-02 0.113E-01
DAV: 5 -0.242939043979E+04 0.81435E-04 -0.15913E-03 2166 0.358E-02 0.597E-02
DAV: 6 -0.242939040216E+04 0.37630E-04 -0.48457E-04 2049 0.187E-02 0.234E-02
DAV: 7 -0.242939039905E+04 0.31085E-05 -0.52089E-05 1815 0.889E-03
355 F= -.24293904E+04 E0= -.24294734E+04 d E =-.277411E-02
curvature: -8.92 expect dE=-0.825E-01 dE for cont linesearch -0.155E-06
trial: gam= 1.28996 g(F)= 0.925E-02 g(S)= 0.000E+00 ort =-0.520E-04 (trialstep = 0.276E+00)
search vector abs. value= 0.268E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939002866E+04 0.37349E-03 -0.15053E+00 1704 0.147E+00 0.269E-01
DAV: 2 -0.242939275696E+04 -0.27283E-02 -0.31646E-02 1923 0.193E-01 0.151E-01
DAV: 3 -0.242939255594E+04 0.20102E-03 -0.59536E-04 2058 0.323E-02 0.954E-02
DAV: 4 -0.242939251417E+04 0.41777E-04 -0.86306E-04 2076 0.364E-02 0.524E-02
DAV: 5 -0.242939247723E+04 0.36932E-04 -0.43882E-04 2067 0.216E-02 0.234E-02
DAV: 6 -0.242939247387E+04 0.33630E-05 -0.52411E-05 1788 0.853E-03
356 F= -.24293925E+04 E0= -.24294757E+04 d E =-.207482E-02
trial-energy change: -0.002075 1 .order -0.002068 -0.002538 -0.001597
step: 0.7456(harm= 0.7456) dis= 0.01522 next Energy= -2429.393821 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242938696634E+04 0.55109E-02 -0.43310E+00 1704 0.249E+00 0.458E-01
DAV: 2 -0.242939476144E+04 -0.77951E-02 -0.90895E-02 1932 0.327E-01 0.257E-01
DAV: 3 -0.242939418377E+04 0.57767E-03 -0.18298E-03 2058 0.567E-02 0.165E-01
DAV: 4 -0.242939422530E+04 -0.41530E-04 -0.35165E-03 2184 0.637E-02 0.158E-01
DAV: 5 -0.242939394658E+04 0.27872E-03 -0.30955E-03 2229 0.474E-02 0.703E-02
DAV: 6 -0.242939391735E+04 0.29230E-04 -0.55857E-04 2031 0.213E-02 0.355E-02
DAV: 7 -0.242939390625E+04 0.11100E-04 -0.88654E-05 1968 0.117E-02 0.220E-02
DAV: 8 -0.242939389972E+04 0.65297E-05 -0.35422E-05 1788 0.817E-03
357 F= -.24293939E+04 E0= -.24294776E+04 d E =-.350067E-02
curvature: -10.88 expect dE=-0.103E+00 dE for cont linesearch -0.110E-04
trial: gam= 0.95795 g(F)= 0.951E-02 g(S)= 0.000E+00 ort = 0.520E-03 (trialstep = 0.370E+00)
search vector abs. value= 0.256E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939234649E+04 0.15598E-02 -0.26187E+00 1704 0.193E+00 0.357E-01
DAV: 2 -0.242939712453E+04 -0.47780E-02 -0.55573E-02 1914 0.256E-01 0.204E-01
DAV: 3 -0.242939681670E+04 0.30783E-03 -0.19212E-03 2130 0.472E-02 0.149E-01
DAV: 4 -0.242939682903E+04 -0.12324E-04 -0.34700E-03 2391 0.456E-02 0.151E-01
DAV: 5 -0.242939657894E+04 0.25009E-03 -0.16380E-03 2175 0.409E-02 0.325E-02
DAV: 6 -0.242939659808E+04 -0.19137E-04 -0.26466E-04 1959 0.173E-02 0.257E-02
DAV: 7 -0.242939659198E+04 0.61027E-05 -0.36460E-05 1482 0.788E-03
358 F= -.24293966E+04 E0= -.24294804E+04 d E =-.269225E-02
trial-energy change: -0.002692 1 .order -0.002707 -0.003704 -0.001709
step: 0.6875(harm= 0.6875) dis= 0.01359 next Energy= -2429.397339 (dE=-0.344E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939423188E+04 0.23662E-02 -0.19230E+00 1704 0.166E+00 0.308E-01
DAV: 2 -0.242939776843E+04 -0.35366E-02 -0.41001E-02 1932 0.220E-01 0.174E-01
DAV: 3 -0.242939753793E+04 0.23051E-03 -0.12613E-03 2112 0.399E-02 0.124E-01
DAV: 4 -0.242939757285E+04 -0.34925E-04 -0.24956E-03 2400 0.399E-02 0.133E-01
DAV: 5 -0.242939737508E+04 0.19777E-03 -0.13033E-03 2211 0.356E-02 0.291E-02
DAV: 6 -0.242939738951E+04 -0.14423E-04 -0.19878E-04 1968 0.149E-02 0.230E-02
DAV: 7 -0.242939738441E+04 0.51004E-05 -0.28834E-05 1365 0.697E-03
359 F= -.24293974E+04 E0= -.24294813E+04 d E =-.348468E-02
curvature: -8.81 expect dE=-0.787E-01 dE for cont linesearch -0.113E-05
trial: gam= 0.94744 g(F)= 0.893E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.434E+00)
search vector abs. value= 0.239E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939492737E+04 0.24621E-02 -0.32707E+00 1704 0.216E+00 0.398E-01
DAV: 2 -0.242940089254E+04 -0.59652E-02 -0.69195E-02 1923 0.285E-01 0.226E-01
DAV: 3 -0.242940047674E+04 0.41580E-03 -0.14881E-03 2076 0.494E-02 0.152E-01
DAV: 4 -0.242940063522E+04 -0.15849E-03 -0.38287E-03 2364 0.550E-02 0.179E-01
DAV: 5 -0.242940024347E+04 0.39176E-03 -0.23564E-03 2283 0.454E-02 0.383E-02
DAV: 6 -0.242940027089E+04 -0.27429E-04 -0.29662E-04 1977 0.181E-02 0.306E-02
DAV: 7 -0.242940026285E+04 0.80435E-05 -0.55119E-05 1806 0.939E-03
360 F= -.24294003E+04 E0= -.24294840E+04 d E =-.287844E-02
trial-energy change: -0.002878 1 .order -0.002862 -0.003949 -0.001775
step: 0.7880(harm= 0.7880) dis= 0.01514 next Energy= -2429.400972 (dE=-0.359E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939740325E+04 0.28676E-02 -0.21820E+00 1704 0.177E+00 0.327E-01
DAV: 2 -0.242940140632E+04 -0.40031E-02 -0.46354E-02 1923 0.233E-01 0.184E-01
DAV: 3 -0.242940113101E+04 0.27531E-03 -0.98683E-04 2076 0.403E-02 0.123E-01
DAV: 4 -0.242940123678E+04 -0.10577E-03 -0.25099E-03 2346 0.450E-02 0.145E-01
DAV: 5 -0.242940098283E+04 0.25395E-03 -0.16109E-03 2292 0.365E-02 0.336E-02
DAV: 6 -0.242940099798E+04 -0.15143E-04 -0.20742E-04 1995 0.147E-02 0.254E-02
DAV: 7 -0.242940099204E+04 0.59323E-05 -0.38092E-05 1581 0.787E-03
361 F= -.24294010E+04 E0= -.24294845E+04 d E =-.360764E-02
curvature: -10.36 expect dE=-0.117E+00 dE for cont linesearch -0.291E-07
trial: gam= 1.28724 g(F)= 0.113E-01 g(S)= 0.000E+00 ort = 0.259E-04 (trialstep = 0.296E+00)
search vector abs. value= 0.408E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939947810E+04 0.15199E-02 -0.26022E+00 1704 0.193E+00 0.351E-01
DAV: 2 -0.242940419843E+04 -0.47203E-02 -0.54610E-02 1905 0.253E-01 0.199E-01
DAV: 3 -0.242940386266E+04 0.33578E-03 -0.10383E-03 2067 0.418E-02 0.127E-01
DAV: 4 -0.242940386762E+04 -0.49613E-05 -0.16752E-03 2076 0.472E-02 0.100E-01
DAV: 5 -0.242940373471E+04 0.13291E-03 -0.12954E-03 2085 0.330E-02 0.421E-02
DAV: 6 -0.242940372718E+04 0.75292E-05 -0.19872E-04 1968 0.133E-02 0.291E-02
DAV: 7 -0.242940371940E+04 0.77787E-05 -0.42026E-05 1419 0.782E-03
362 F= -.24294037E+04 E0= -.24294874E+04 d E =-.272735E-02
trial-energy change: -0.002727 1 .order -0.002698 -0.003346 -0.002050
step: 0.7641(harm= 0.7641) dis= 0.01952 next Energy= -2429.405310 (dE=-0.432E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242939478537E+04 0.89418E-02 -0.65027E+00 1704 0.305E+00 0.554E-01
DAV: 2 -0.242940654805E+04 -0.11763E-01 -0.13639E-01 1905 0.400E-01 0.315E-01
DAV: 3 -0.242940569295E+04 0.85510E-03 -0.26659E-03 2076 0.665E-02 0.201E-01
DAV: 4 -0.242940567584E+04 0.17117E-04 -0.47635E-03 2067 0.747E-02 0.156E-01
DAV: 5 -0.242940535571E+04 0.32013E-03 -0.40810E-03 2067 0.514E-02 0.634E-02
DAV: 6 -0.242940533869E+04 0.17014E-04 -0.44005E-04 1941 0.208E-02 0.466E-02
DAV: 7 -0.242940531886E+04 0.19833E-04 -0.11278E-04 1959 0.123E-02 0.286E-02
DAV: 8 -0.242940531054E+04 0.83240E-05 -0.55055E-05 1887 0.965E-03
363 F= -.24294053E+04 E0= -.24294893E+04 d E =-.431849E-02
curvature: -13.80 expect dE=-0.173E+00 dE for cont linesearch -0.121E-05
trial: gam= 1.09215 g(F)= 0.126E-01 g(S)= 0.000E+00 ort = 0.189E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.500E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242940220371E+04 0.31152E-02 -0.37878E+00 1704 0.232E+00 0.420E-01
DAV: 2 -0.242940905766E+04 -0.68540E-02 -0.79605E-02 1905 0.305E-01 0.241E-01
DAV: 3 -0.242940857603E+04 0.48163E-03 -0.20993E-03 2094 0.530E-02 0.161E-01
DAV: 4 -0.242940862674E+04 -0.50708E-04 -0.40350E-03 2337 0.560E-02 0.173E-01
DAV: 5 -0.242940836029E+04 0.26645E-03 -0.35820E-03 2337 0.466E-02 0.710E-02
DAV: 6 -0.242940833543E+04 0.24866E-04 -0.52817E-04 2031 0.210E-02 0.347E-02
DAV: 7 -0.242940832676E+04 0.86676E-05 -0.81905E-05 1896 0.107E-02
364 F= -.24294083E+04 E0= -.24294924E+04 d E =-.301622E-02
trial-energy change: -0.003016 1 .order -0.003078 -0.004063 -0.002093
step: 0.6561(harm= 0.6561) dis= 0.01876 next Energy= -2429.409499 (dE=-0.419E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242940255964E+04 0.57758E-02 -0.42736E+00 1704 0.247E+00 0.450E-01
DAV: 2 -0.242941034017E+04 -0.77805E-02 -0.90324E-02 1905 0.325E-01 0.257E-01
DAV: 3 -0.242940980566E+04 0.53452E-03 -0.24714E-03 2094 0.568E-02 0.171E-01
DAV: 4 -0.242940984658E+04 -0.40927E-04 -0.45860E-03 2337 0.589E-02 0.178E-01
DAV: 5 -0.242940956482E+04 0.28176E-03 -0.38909E-03 2310 0.489E-02 0.748E-02
DAV: 6 -0.242940953497E+04 0.29859E-04 -0.58500E-04 2004 0.222E-02 0.375E-02
DAV: 7 -0.242940952434E+04 0.10631E-04 -0.90737E-05 1914 0.116E-02 0.235E-02
DAV: 8 -0.242940951931E+04 0.50292E-05 -0.39954E-05 1734 0.829E-03
365 F= -.24294095E+04 E0= -.24294935E+04 d E =-.420877E-02
curvature: -12.84 expect dE=-0.129E+00 dE for cont linesearch -0.155E-04
trial: gam= 0.72370 g(F)= 0.101E-01 g(S)= 0.000E+00 ort = 0.777E-03 (trialstep = 0.386E+00)
search vector abs. value= 0.273E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242940734582E+04 0.21785E-02 -0.30845E+00 1704 0.210E+00 0.389E-01
DAV: 2 -0.242941294612E+04 -0.56003E-02 -0.65132E-02 1932 0.277E-01 0.216E-01
DAV: 3 -0.242941254428E+04 0.40184E-03 -0.14861E-03 2085 0.480E-02 0.145E-01
DAV: 4 -0.242941266998E+04 -0.12570E-03 -0.34203E-03 2391 0.536E-02 0.176E-01
DAV: 5 -0.242941232361E+04 0.34637E-03 -0.29194E-03 2274 0.443E-02 0.460E-02
DAV: 6 -0.242941234285E+04 -0.19243E-04 -0.36344E-04 1986 0.184E-02 0.314E-02
DAV: 7 -0.242941233418E+04 0.86783E-05 -0.59563E-05 1815 0.934E-03
366 F= -.24294123E+04 E0= -.24294960E+04 d E =-.281487E-02
trial-energy change: -0.002815 1 .order -0.002854 -0.004104 -0.001604
step: 0.6333(harm= 0.6333) dis= 0.01331 next Energy= -2429.412888 (dE=-0.337E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941080243E+04 0.15404E-02 -0.12709E+00 1704 0.135E+00 0.253E-01
DAV: 2 -0.242941314143E+04 -0.23390E-02 -0.27113E-02 1932 0.179E-01 0.139E-01
DAV: 3 -0.242941297971E+04 0.16171E-03 -0.61836E-04 2085 0.310E-02 0.925E-02
DAV: 4 -0.242941303261E+04 -0.52898E-04 -0.14450E-03 2382 0.348E-02 0.111E-01
DAV: 5 -0.242941289041E+04 0.14220E-03 -0.11400E-03 2274 0.284E-02 0.290E-02
DAV: 6 -0.242941289783E+04 -0.74194E-05 -0.14453E-04 1986 0.119E-02 0.204E-02
DAV: 7 -0.242941289372E+04 0.41047E-05 -0.23548E-05 1194 0.614E-03
367 F= -.24294129E+04 E0= -.24294964E+04 d E =-.337442E-02
curvature: -8.13 expect dE=-0.749E-01 dE for cont linesearch -0.179E-05
trial: gam= 0.90064 g(F)= 0.922E-02 g(S)= 0.000E+00 ort = 0.245E-03 (trialstep = 0.435E+00)
search vector abs. value= 0.231E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941048825E+04 0.24096E-02 -0.33022E+00 1704 0.217E+00 0.397E-01
DAV: 2 -0.242941646091E+04 -0.59727E-02 -0.69588E-02 1932 0.286E-01 0.223E-01
DAV: 3 -0.242941602081E+04 0.44011E-03 -0.13517E-03 2067 0.488E-02 0.143E-01
DAV: 4 -0.242941599466E+04 0.26150E-04 -0.19593E-03 2103 0.528E-02 0.106E-01
DAV: 5 -0.242941584901E+04 0.14565E-03 -0.12941E-03 2121 0.370E-02 0.512E-02
DAV: 6 -0.242941583377E+04 0.15239E-04 -0.31636E-04 2076 0.156E-02 0.312E-02
DAV: 7 -0.242941582471E+04 0.90581E-05 -0.61869E-05 1734 0.930E-03
368 F= -.24294158E+04 E0= -.24294996E+04 d E =-.293099E-02
trial-energy change: -0.002931 1 .order -0.002906 -0.004108 -0.001704
step: 0.7439(harm= 0.7439) dis= 0.01392 next Energy= -2429.416404 (dE=-0.351E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941368422E+04 0.21496E-02 -0.16601E+00 1704 0.154E+00 0.284E-01
DAV: 2 -0.242941671053E+04 -0.30263E-02 -0.35211E-02 1932 0.203E-01 0.158E-01
DAV: 3 -0.242941648922E+04 0.22131E-03 -0.67912E-04 2067 0.350E-02 0.101E-01
DAV: 4 -0.242941646655E+04 0.22667E-04 -0.97198E-04 2103 0.379E-02 0.706E-02
DAV: 5 -0.242941639708E+04 0.69474E-04 -0.58063E-04 2094 0.257E-02 0.337E-02
DAV: 6 -0.242941639041E+04 0.66615E-05 -0.13845E-04 1959 0.109E-02 0.227E-02
DAV: 7 -0.242941638494E+04 0.54785E-05 -0.32017E-05 1239 0.673E-03
369 F= -.24294164E+04 E0= -.24295005E+04 d E =-.349121E-02
curvature: -9.11 expect dE=-0.907E-01 dE for cont linesearch -0.104E-05
trial: gam= 1.12934 g(F)= 0.996E-02 g(S)= 0.000E+00 ort =-0.163E-03 (trialstep = 0.377E+00)
search vector abs. value= 0.304E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941377749E+04 0.26129E-02 -0.33251E+00 1704 0.218E+00 0.394E-01
DAV: 2 -0.242941978861E+04 -0.60111E-02 -0.70077E-02 1932 0.286E-01 0.223E-01
DAV: 3 -0.242941935217E+04 0.43644E-03 -0.14629E-03 2067 0.484E-02 0.142E-01
DAV: 4 -0.242941930636E+04 0.45809E-04 -0.23935E-03 2058 0.513E-02 0.103E-01
DAV: 5 -0.242941918711E+04 0.11925E-03 -0.17459E-03 2148 0.359E-02 0.501E-02
DAV: 6 -0.242941917179E+04 0.15321E-04 -0.25757E-04 2040 0.155E-02 0.309E-02
DAV: 7 -0.242941916361E+04 0.81840E-05 -0.62223E-05 1671 0.861E-03
370 F= -.24294192E+04 E0= -.24295034E+04 d E =-.277867E-02
trial-energy change: -0.002779 1 .order -0.002760 -0.003690 -0.001830
step: 0.7489(harm= 0.7489) dis= 0.01538 next Energy= -2429.420046 (dE=-0.366E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941480580E+04 0.43660E-02 -0.32227E+00 1704 0.214E+00 0.390E-01
DAV: 2 -0.242942066366E+04 -0.58579E-02 -0.68121E-02 1932 0.282E-01 0.219E-01
DAV: 3 -0.242942024640E+04 0.41726E-03 -0.13914E-03 2067 0.478E-02 0.140E-01
DAV: 4 -0.242942018791E+04 0.58489E-04 -0.21719E-03 2040 0.497E-02 0.915E-02
DAV: 5 -0.242942007862E+04 0.10929E-03 -0.13742E-03 2067 0.324E-02 0.355E-02
DAV: 6 -0.242942007026E+04 0.83609E-05 -0.13600E-04 1950 0.133E-02 0.254E-02
DAV: 7 -0.242942006475E+04 0.55106E-05 -0.46051E-05 1725 0.904E-03
371 F= -.24294201E+04 E0= -.24295043E+04 d E =-.367981E-02
curvature: -11.65 expect dE=-0.117E+00 dE for cont linesearch -0.281E-07
trial: gam= 0.93115 g(F)= 0.101E-01 g(S)= 0.000E+00 ort = 0.271E-04 (trialstep = 0.452E+00)
search vector abs. value= 0.274E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941602418E+04 0.40461E-02 -0.42988E+00 1704 0.248E+00 0.458E-01
DAV: 2 -0.242942385096E+04 -0.78268E-02 -0.91139E-02 1941 0.326E-01 0.256E-01
DAV: 3 -0.242942334997E+04 0.50100E-03 -0.29279E-03 2103 0.604E-02 0.182E-01
DAV: 4 -0.242942337300E+04 -0.23032E-04 -0.50316E-03 2409 0.585E-02 0.185E-01
DAV: 5 -0.242942297949E+04 0.39351E-03 -0.26528E-03 2202 0.519E-02 0.448E-02
DAV: 6 -0.242942300459E+04 -0.25105E-04 -0.51803E-04 1995 0.227E-02 0.345E-02
DAV: 7 -0.242942299228E+04 0.12308E-04 -0.82338E-05 1959 0.105E-02 0.220E-02
DAV: 8 -0.242942298728E+04 0.50020E-05 -0.28611E-05 1500 0.702E-03
372 F= -.24294230E+04 E0= -.24295071E+04 d E =-.292253E-02
trial-energy change: -0.002923 1 .order -0.003004 -0.004552 -0.001457
step: 0.7388(harm= 0.6643) dis= 0.01372 next Energy= -2429.423429 (dE=-0.336E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942039575E+04 0.25965E-02 -0.17369E+00 1704 0.157E+00 0.292E-01
DAV: 2 -0.242942356111E+04 -0.31654E-02 -0.36889E-02 1941 0.208E-01 0.163E-01
DAV: 3 -0.242942336017E+04 0.20094E-03 -0.12506E-03 2103 0.393E-02 0.118E-01
DAV: 4 -0.242942335399E+04 0.61755E-05 -0.19760E-03 2400 0.370E-02 0.117E-01
DAV: 5 -0.242942320042E+04 0.15357E-03 -0.11068E-03 2184 0.335E-02 0.312E-02
DAV: 6 -0.242942320722E+04 -0.68006E-05 -0.24136E-04 2004 0.152E-02 0.223E-02
DAV: 7 -0.242942320152E+04 0.57054E-05 -0.34115E-05 1329 0.704E-03
373 F= -.24294232E+04 E0= -.24295072E+04 d E =-.313676E-02
curvature: -7.92 expect dE=-0.946E-01 dE for cont linesearch -0.794E-04
trial: gam= 1.33866 g(F)= 0.119E-01 g(S)= 0.000E+00 ort =-0.166E-02 (trialstep = 0.280E+00)
search vector abs. value= 0.498E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942051227E+04 0.26950E-02 -0.29477E+00 1704 0.205E+00 0.365E-01
DAV: 2 -0.242942588743E+04 -0.53752E-02 -0.61796E-02 1923 0.268E-01 0.209E-01
DAV: 3 -0.242942552330E+04 0.36413E-03 -0.12820E-03 2067 0.438E-02 0.136E-01
DAV: 4 -0.242942562187E+04 -0.98578E-04 -0.29806E-03 2256 0.508E-02 0.148E-01
DAV: 5 -0.242942535622E+04 0.26565E-03 -0.20859E-03 2256 0.394E-02 0.427E-02
DAV: 6 -0.242942536458E+04 -0.83617E-05 -0.24935E-04 1977 0.159E-02 0.284E-02
DAV: 7 -0.242942535709E+04 0.74865E-05 -0.49989E-05 1635 0.853E-03
374 F= -.24294254E+04 E0= -.24295095E+04 d E =-.215558E-02
trial-energy change: -0.002156 1 .order -0.002126 -0.002722 -0.001531
step: 0.6392(harm= 0.6392) dis= 0.01561 next Energy= -2429.426311 (dE=-0.311E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242941837500E+04 0.69896E-02 -0.48622E+00 1704 0.263E+00 0.470E-01
DAV: 2 -0.242942724243E+04 -0.88674E-02 -0.10196E-01 1923 0.344E-01 0.268E-01
DAV: 3 -0.242942664226E+04 0.60017E-03 -0.20661E-03 2067 0.561E-02 0.174E-01
DAV: 4 -0.242942679821E+04 -0.15595E-03 -0.48520E-03 2247 0.656E-02 0.186E-01
DAV: 5 -0.242942636759E+04 0.43063E-03 -0.35192E-03 2256 0.504E-02 0.546E-02
DAV: 6 -0.242942638096E+04 -0.13377E-04 -0.40251E-04 1977 0.201E-02 0.370E-02
DAV: 7 -0.242942636825E+04 0.12714E-04 -0.85006E-05 1905 0.109E-02 0.230E-02
DAV: 8 -0.242942636385E+04 0.44024E-05 -0.34906E-05 1446 0.740E-03
375 F= -.24294264E+04 E0= -.24295107E+04 d E =-.316233E-02
curvature: -16.38 expect dE=-0.181E+00 dE for cont linesearch -0.432E-05
trial: gam= 0.57047 g(F)= 0.111E-01 g(S)= 0.000E+00 ort = 0.362E-03 (trialstep = 0.352E+00)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942626011E+04 0.10814E-03 -0.16480E+00 1704 0.154E+00 0.302E-01
DAV: 2 -0.242942942824E+04 -0.31681E-02 -0.37243E-02 1977 0.210E-01 0.180E-01
DAV: 3 -0.242942931245E+04 0.11579E-03 -0.36031E-03 2283 0.533E-02 0.164E-01
DAV: 4 -0.242942904800E+04 0.26445E-03 -0.22149E-03 2310 0.389E-02 0.949E-02
DAV: 5 -0.242942899525E+04 0.52747E-04 -0.92900E-04 2031 0.342E-02 0.339E-02
DAV: 6 -0.242942898678E+04 0.84706E-05 -0.26977E-04 2067 0.168E-02 0.214E-02
DAV: 7 -0.242942898192E+04 0.48656E-05 -0.38693E-05 1617 0.847E-03
376 F= -.24294290E+04 E0= -.24295131E+04 d E =-.261807E-02
trial-energy change: -0.002618 1 .order -0.002671 -0.003970 -0.001371
step: 0.5841(harm= 0.5373) dis= 0.00812 next Energy= -2429.429420 (dE=-0.306E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942811268E+04 0.87410E-03 -0.71946E-01 1704 0.101E+00 0.201E-01
DAV: 2 -0.242942950695E+04 -0.13943E-02 -0.16341E-02 1977 0.139E-01 0.119E-01
DAV: 3 -0.242942945663E+04 0.50311E-04 -0.15802E-03 2292 0.354E-02 0.110E-01
DAV: 4 -0.242942934035E+04 0.11628E-03 -0.10150E-03 2310 0.259E-02 0.632E-02
DAV: 5 -0.242942931619E+04 0.24163E-04 -0.40846E-04 2031 0.229E-02 0.231E-02
DAV: 6 -0.242942931185E+04 0.43349E-05 -0.12992E-04 2022 0.114E-02 0.147E-02
DAV: 7 -0.242942930937E+04 0.24883E-05 -0.18048E-05 1095 0.579E-03
377 F= -.24294293E+04 E0= -.24295133E+04 d E =-.294552E-02
curvature: -3.87 expect dE=-0.337E-01 dE for cont linesearch -0.190E-04
trial: gam= 0.93912 g(F)= 0.869E-02 g(S)= 0.000E+00 ort =-0.922E-03 (trialstep = 0.398E+00)
search vector abs. value= 0.160E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242942834728E+04 0.96457E-03 -0.19434E+00 1704 0.167E+00 0.313E-01
DAV: 2 -0.242943196223E+04 -0.36149E-02 -0.42272E-02 1950 0.222E-01 0.186E-01
DAV: 3 -0.242943183137E+04 0.13086E-03 -0.34007E-03 2256 0.534E-02 0.166E-01
DAV: 4 -0.242943158653E+04 0.24484E-03 -0.22713E-03 2265 0.394E-02 0.102E-01
DAV: 5 -0.242943152952E+04 0.57014E-04 -0.10929E-03 2013 0.355E-02 0.386E-02
DAV: 6 -0.242943152012E+04 0.93920E-05 -0.33342E-04 2031 0.168E-02 0.234E-02
DAV: 7 -0.242943151435E+04 0.57729E-05 -0.38997E-05 1455 0.795E-03
378 F= -.24294315E+04 E0= -.24295154E+04 d E =-.220498E-02
trial-energy change: -0.002205 1 .order -0.002199 -0.003117 -0.001282
step: 0.6763(harm= 0.6763) dis= 0.00948 next Energy= -2429.431956 (dE=-0.265E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943037711E+04 0.11430E-02 -0.94920E-01 1704 0.116E+00 0.221E-01
DAV: 2 -0.242943216596E+04 -0.17889E-02 -0.20816E-02 1950 0.156E-01 0.130E-01
DAV: 3 -0.242943210343E+04 0.62538E-04 -0.16460E-03 2256 0.374E-02 0.116E-01
DAV: 4 -0.242943198389E+04 0.11954E-03 -0.11399E-03 2265 0.277E-02 0.718E-02
DAV: 5 -0.242943195594E+04 0.27951E-04 -0.53905E-04 2040 0.254E-02 0.284E-02
DAV: 6 -0.242943195005E+04 0.58834E-05 -0.17232E-04 2004 0.121E-02 0.167E-02
DAV: 7 -0.242943194669E+04 0.33649E-05 -0.19251E-05 1104 0.589E-03
379 F= -.24294319E+04 E0= -.24295157E+04 d E =-.263732E-02
curvature: -6.92 expect dE=-0.570E-01 dE for cont linesearch -0.272E-06
trial: gam= 0.70617 g(F)= 0.824E-02 g(S)= 0.000E+00 ort =-0.794E-04 (trialstep = 0.454E+00)
search vector abs. value= 0.880E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943186824E+04 0.81814E-04 -0.14626E+00 1704 0.145E+00 0.287E-01
DAV: 2 -0.242943464257E+04 -0.27743E-02 -0.32537E-02 1959 0.197E-01 0.156E-01
DAV: 3 -0.242943448144E+04 0.16113E-03 -0.16172E-03 2157 0.416E-02 0.126E-01
DAV: 4 -0.242943440142E+04 0.80022E-04 -0.19180E-03 2310 0.348E-02 0.103E-01
DAV: 5 -0.242943429659E+04 0.10483E-03 -0.86348E-04 2121 0.309E-02 0.291E-02
DAV: 6 -0.242943429954E+04 -0.29458E-05 -0.21434E-04 2031 0.146E-02 0.205E-02
DAV: 7 -0.242943429472E+04 0.48196E-05 -0.34357E-05 1338 0.738E-03
380 F= -.24294343E+04 E0= -.24295184E+04 d E =-.234803E-02
trial-energy change: -0.002348 1 .order -0.002335 -0.003715 -0.000955
step: 0.6108(harm= 0.6108) dis= 0.00680 next Energy= -2429.434447 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943416743E+04 0.13211E-03 -0.17534E-01 1704 0.502E-01 0.101E-01
DAV: 2 -0.242943450868E+04 -0.34125E-03 -0.39665E-03 1986 0.687E-02 0.542E-02
DAV: 3 -0.242943448892E+04 0.19760E-04 -0.19752E-04 2139 0.147E-02 0.426E-02
DAV: 4 -0.242943448016E+04 0.87584E-05 -0.22445E-04 1725 0.124E-02 0.359E-02
DAV: 5 -0.242943446827E+04 0.11893E-04 -0.11620E-04 1941 0.113E-02 0.128E-02
DAV: 6 -0.242943446733E+04 0.93825E-06 -0.32198E-05 1212 0.561E-03
381 F= -.24294345E+04 E0= -.24295187E+04 d E =-.252064E-02
curvature: -3.28 expect dE=-0.217E-01 dE for cont linesearch -0.250E-08
trial: gam= 0.83332 g(F)= 0.660E-02 g(S)= 0.000E+00 ort = 0.819E-05 (trialstep = 0.485E+00)
search vector abs. value= 0.677E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943446147E+04 0.68035E-05 -0.12787E+00 1704 0.135E+00 0.271E-01
DAV: 2 -0.242943690862E+04 -0.24472E-02 -0.28976E-02 1959 0.185E-01 0.155E-01
DAV: 3 -0.242943676867E+04 0.13996E-03 -0.23479E-03 2148 0.460E-02 0.125E-01
DAV: 4 -0.242943661759E+04 0.15108E-03 -0.14587E-03 2229 0.333E-02 0.853E-02
DAV: 5 -0.242943660179E+04 0.15795E-04 -0.11344E-03 2166 0.308E-02 0.666E-02
DAV: 6 -0.242943654822E+04 0.53571E-04 -0.53673E-04 2103 0.190E-02 0.188E-02
DAV: 7 -0.242943654933E+04 -0.11074E-05 -0.54584E-05 1806 0.843E-03
382 F= -.24294365E+04 E0= -.24295208E+04 d E =-.208199E-02
trial-energy change: -0.002082 1 .order -0.002065 -0.003207 -0.000923
step: 0.6812(harm= 0.6812) dis= 0.00701 next Energy= -2429.436719 (dE=-0.225E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943637853E+04 0.16969E-03 -0.20897E-01 1704 0.547E-01 0.112E-01
DAV: 2 -0.242943679034E+04 -0.41181E-03 -0.48519E-03 1977 0.757E-02 0.629E-02
DAV: 3 -0.242943676670E+04 0.23638E-04 -0.38936E-04 2139 0.193E-02 0.510E-02
DAV: 4 -0.242943674141E+04 0.25289E-04 -0.24641E-04 1950 0.139E-02 0.344E-02
DAV: 5 -0.242943673824E+04 0.31778E-05 -0.18416E-04 2022 0.131E-02 0.273E-02
DAV: 6 -0.242943672873E+04 0.95031E-05 -0.87335E-05 1437 0.793E-03
383 F= -.24294367E+04 E0= -.24295209E+04 d E =-.226140E-02
curvature: -3.49 expect dE=-0.222E-01 dE for cont linesearch -0.133E-06
trial: gam= 0.98171 g(F)= 0.635E-02 g(S)= 0.000E+00 ort =-0.507E-04 (trialstep = 0.497E+00)
search vector abs. value= 0.715E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943657310E+04 0.16514E-03 -0.14147E+00 1704 0.142E+00 0.269E-01
DAV: 2 -0.242943923085E+04 -0.26577E-02 -0.30855E-02 1950 0.190E-01 0.145E-01
DAV: 3 -0.242943904074E+04 0.19011E-03 -0.65509E-04 2067 0.326E-02 0.930E-02
DAV: 4 -0.242943905216E+04 -0.11422E-04 -0.11018E-03 2112 0.343E-02 0.825E-02
DAV: 5 -0.242943895933E+04 0.92834E-04 -0.82664E-04 2139 0.265E-02 0.335E-02
DAV: 6 -0.242943895630E+04 0.30321E-05 -0.14684E-04 1977 0.113E-02 0.225E-02
DAV: 7 -0.242943895112E+04 0.51742E-05 -0.28753E-05 1122 0.651E-03
384 F= -.24294390E+04 E0= -.24295230E+04 d E =-.222239E-02
trial-energy change: -0.002222 1 .order -0.002210 -0.003127 -0.001293
step: 0.8465(harm= 0.8465) dis= 0.00912 next Energy= -2429.439394 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943821216E+04 0.74414E-03 -0.70281E-01 1704 0.100E+00 0.191E-01
DAV: 2 -0.242943955066E+04 -0.13385E-02 -0.15464E-02 1950 0.134E-01 0.102E-01
DAV: 3 -0.242943945365E+04 0.97004E-04 -0.30339E-04 2076 0.232E-02 0.649E-02
DAV: 4 -0.242943945458E+04 -0.92815E-06 -0.56024E-04 2067 0.247E-02 0.519E-02
DAV: 5 -0.242943941217E+04 0.42414E-04 -0.35763E-04 2085 0.173E-02 0.192E-02
DAV: 6 -0.242943941110E+04 0.10729E-05 -0.44956E-05 1536 0.727E-03
385 F= -.24294394E+04 E0= -.24295234E+04 d E =-.268236E-02
curvature: -4.81 expect dE=-0.409E-01 dE for cont linesearch -0.128E-06
trial: gam= 1.31232 g(F)= 0.851E-02 g(S)= 0.000E+00 ort =-0.437E-04 (trialstep = 0.308E+00)
search vector abs. value= 0.132E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943969897E+04 -0.28680E-03 -0.10177E+00 1704 0.121E+00 0.226E-01
DAV: 2 -0.242944162600E+04 -0.19270E-02 -0.22264E-02 1950 0.161E-01 0.121E-01
DAV: 3 -0.242944149826E+04 0.12774E-03 -0.44768E-04 2067 0.274E-02 0.784E-02
DAV: 4 -0.242944150754E+04 -0.92810E-05 -0.76600E-04 2139 0.293E-02 0.669E-02
DAV: 5 -0.242944144758E+04 0.59959E-04 -0.51891E-04 2157 0.220E-02 0.304E-02
DAV: 6 -0.242944144330E+04 0.42772E-05 -0.11764E-04 1905 0.953E-03 0.183E-02
DAV: 7 -0.242944144020E+04 0.31007E-05 -0.19345E-05 1077 0.565E-03
386 F= -.24294414E+04 E0= -.24295256E+04 d E =-.202911E-02
trial-energy change: -0.002029 1 .order -0.002017 -0.002603 -0.001432
step: 0.6845(harm= 0.6845) dis= 0.00999 next Energy= -2429.442303 (dE=-0.289E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242943974556E+04 0.16977E-02 -0.15208E+00 1704 0.147E+00 0.274E-01
DAV: 2 -0.242944262641E+04 -0.28808E-02 -0.33193E-02 1950 0.197E-01 0.148E-01
DAV: 3 -0.242944243222E+04 0.19419E-03 -0.69523E-04 2076 0.340E-02 0.975E-02
DAV: 4 -0.242944246450E+04 -0.32282E-04 -0.13633E-03 2193 0.361E-02 0.981E-02
DAV: 5 -0.242944234795E+04 0.11655E-03 -0.10712E-03 2238 0.294E-02 0.421E-02
DAV: 6 -0.242944233962E+04 0.83324E-05 -0.22356E-04 2022 0.130E-02 0.220E-02
DAV: 7 -0.242944233526E+04 0.43637E-05 -0.31422E-05 1320 0.744E-03
387 F= -.24294423E+04 E0= -.24295267E+04 d E =-.292416E-02
curvature: -5.33 expect dE=-0.436E-01 dE for cont linesearch -0.530E-06
trial: gam= 0.92309 g(F)= 0.818E-02 g(S)= 0.000E+00 ort = 0.114E-03 (trialstep = 0.383E+00)
search vector abs. value= 0.120E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944215318E+04 0.18644E-03 -0.14489E+00 1704 0.144E+00 0.269E-01
DAV: 2 -0.242944494847E+04 -0.27953E-02 -0.32116E-02 1950 0.193E-01 0.151E-01
DAV: 3 -0.242944480583E+04 0.14264E-03 -0.16620E-03 2157 0.395E-02 0.121E-01
DAV: 4 -0.242944472685E+04 0.78979E-04 -0.16855E-03 2292 0.326E-02 0.975E-02
DAV: 5 -0.242944464848E+04 0.78373E-04 -0.89026E-04 2076 0.311E-02 0.350E-02
DAV: 6 -0.242944464297E+04 0.55117E-05 -0.24858E-04 2040 0.148E-02 0.203E-02
DAV: 7 -0.242944463812E+04 0.48485E-05 -0.26330E-05 1293 0.699E-03
388 F= -.24294446E+04 E0= -.24295291E+04 d E =-.230286E-02
trial-energy change: -0.002303 1 .order -0.002317 -0.003177 -0.001457
step: 0.7082(harm= 0.7082) dis= 0.00951 next Energy= -2429.445270 (dE=-0.293E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944345510E+04 0.11879E-02 -0.10412E+00 1704 0.122E+00 0.228E-01
DAV: 2 -0.242944547154E+04 -0.20164E-02 -0.23133E-02 1950 0.164E-01 0.128E-01
DAV: 3 -0.242944536824E+04 0.10330E-03 -0.11688E-03 2166 0.339E-02 0.104E-01
DAV: 4 -0.242944530673E+04 0.61512E-04 -0.11987E-03 2265 0.279E-02 0.824E-02
DAV: 5 -0.242944524646E+04 0.60266E-04 -0.63416E-04 2085 0.267E-02 0.280E-02
DAV: 6 -0.242944524385E+04 0.26120E-05 -0.17176E-04 2031 0.127E-02 0.175E-02
DAV: 7 -0.242944523982E+04 0.40302E-05 -0.19497E-05 1158 0.623E-03
389 F= -.24294452E+04 E0= -.24295296E+04 d E =-.290456E-02
curvature: -5.15 expect dE=-0.400E-01 dE for cont linesearch -0.149E-07
trial: gam= 0.98828 g(F)= 0.777E-02 g(S)= 0.000E+00 ort =-0.187E-04 (trialstep = 0.431E+00)
search vector abs. value= 0.125E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944427221E+04 0.97164E-03 -0.18952E+00 1704 0.165E+00 0.310E-01
DAV: 2 -0.242944794558E+04 -0.36734E-02 -0.42266E-02 1950 0.221E-01 0.181E-01
DAV: 3 -0.242944782609E+04 0.11949E-03 -0.35241E-03 2274 0.517E-02 0.162E-01
DAV: 4 -0.242944759304E+04 0.23305E-03 -0.22979E-03 2319 0.382E-02 0.995E-02
DAV: 5 -0.242944753892E+04 0.54121E-04 -0.92308E-04 2040 0.349E-02 0.363E-02
DAV: 6 -0.242944753115E+04 0.77652E-05 -0.31054E-04 2040 0.168E-02 0.226E-02
DAV: 7 -0.242944752565E+04 0.55055E-05 -0.31436E-05 1401 0.762E-03
390 F= -.24294475E+04 E0= -.24295319E+04 d E =-.228583E-02
trial-energy change: -0.002286 1 .order -0.002283 -0.003339 -0.001227
step: 0.6809(harm= 0.6809) dis= 0.00888 next Energy= -2429.447879 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944676335E+04 0.76781E-03 -0.64055E-01 1704 0.957E-01 0.182E-01
DAV: 2 -0.242944802280E+04 -0.12595E-02 -0.14425E-02 1950 0.129E-01 0.105E-01
DAV: 3 -0.242944798411E+04 0.38690E-04 -0.11799E-03 2274 0.303E-02 0.952E-02
DAV: 4 -0.242944790475E+04 0.79361E-04 -0.80310E-04 2310 0.224E-02 0.582E-02
DAV: 5 -0.242944788768E+04 0.17068E-04 -0.32347E-04 2022 0.207E-02 0.230E-02
DAV: 6 -0.242944788351E+04 0.41705E-05 -0.11557E-04 1932 0.100E-02 0.134E-02
DAV: 7 -0.242944788137E+04 0.21427E-05 -0.10625E-05 1005 0.472E-03
391 F= -.24294479E+04 E0= -.24295322E+04 d E =-.264155E-02
curvature: -5.51 expect dE=-0.430E-01 dE for cont linesearch -0.118E-08
trial: gam= 0.94875 g(F)= 0.781E-02 g(S)= 0.000E+00 ort = 0.518E-05 (trialstep = 0.481E+00)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944644958E+04 0.14339E-02 -0.22733E+00 1704 0.180E+00 0.337E-01
DAV: 2 -0.242945079676E+04 -0.43472E-02 -0.50014E-02 1950 0.241E-01 0.184E-01
DAV: 3 -0.242945051957E+04 0.27719E-03 -0.13859E-03 2103 0.436E-02 0.127E-01
DAV: 4 -0.242945057584E+04 -0.56264E-04 -0.26811E-03 2337 0.438E-02 0.144E-01
DAV: 5 -0.242945036881E+04 0.20702E-03 -0.19550E-03 2274 0.383E-02 0.462E-02
DAV: 6 -0.242945036977E+04 -0.95234E-06 -0.32466E-04 2004 0.172E-02 0.273E-02
DAV: 7 -0.242945036312E+04 0.66503E-05 -0.51159E-05 1797 0.917E-03
392 F= -.24294504E+04 E0= -.24295348E+04 d E =-.248174E-02
trial-energy change: -0.002482 1 .order -0.002509 -0.003758 -0.001259
step: 0.7230(harm= 0.7230) dis= 0.00897 next Energy= -2429.450707 (dE=-0.283E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944965007E+04 0.71969E-03 -0.57781E-01 1704 0.909E-01 0.173E-01
DAV: 2 -0.242945077476E+04 -0.11247E-02 -0.12865E-02 1950 0.122E-01 0.923E-02
DAV: 3 -0.242945070706E+04 0.67696E-04 -0.33651E-04 2112 0.220E-02 0.628E-02
DAV: 4 -0.242945072400E+04 -0.16940E-04 -0.69438E-04 2328 0.224E-02 0.706E-02
DAV: 5 -0.242945067270E+04 0.51300E-04 -0.47938E-04 2265 0.191E-02 0.236E-02
DAV: 6 -0.242945067222E+04 0.48846E-06 -0.76521E-05 1725 0.847E-03
393 F= -.24294507E+04 E0= -.24295352E+04 d E =-.279084E-02
curvature: -5.58 expect dE=-0.436E-01 dE for cont linesearch -0.911E-07
trial: gam= 1.01661 g(F)= 0.781E-02 g(S)= 0.000E+00 ort =-0.444E-04 (trialstep = 0.482E+00)
search vector abs. value= 0.132E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242944885312E+04 0.18196E-02 -0.24827E+00 1704 0.188E+00 0.357E-01
DAV: 2 -0.242945355966E+04 -0.47065E-02 -0.54819E-02 1950 0.253E-01 0.199E-01
DAV: 3 -0.242945327349E+04 0.28617E-03 -0.22781E-03 2094 0.513E-02 0.141E-01
DAV: 4 -0.242945316934E+04 0.10415E-03 -0.18602E-03 2220 0.422E-02 0.116E-01
DAV: 5 -0.242945310673E+04 0.62615E-04 -0.17905E-03 2238 0.408E-02 0.833E-02
DAV: 6 -0.242945303596E+04 0.70765E-04 -0.80084E-04 2184 0.229E-02 0.275E-02
DAV: 7 -0.242945303477E+04 0.11923E-05 -0.73800E-05 1887 0.105E-02
394 F= -.24294530E+04 E0= -.24295375E+04 d E =-.236255E-02
trial-energy change: -0.002363 1 .order -0.002350 -0.003744 -0.000957
step: 0.6478(harm= 0.6478) dis= 0.00831 next Energy= -2429.453187 (dE=-0.251E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945266520E+04 0.37076E-03 -0.29295E-01 1704 0.648E-01 0.125E-01
DAV: 2 -0.242945323974E+04 -0.57454E-03 -0.66003E-03 1950 0.877E-02 0.684E-02
DAV: 3 -0.242945320740E+04 0.32340E-04 -0.26203E-04 2094 0.179E-02 0.484E-02
DAV: 4 -0.242945319522E+04 0.12181E-04 -0.23070E-04 2049 0.148E-02 0.388E-02
DAV: 5 -0.242945318737E+04 0.78531E-05 -0.20549E-04 2094 0.144E-02 0.284E-02
DAV: 6 -0.242945317890E+04 0.84709E-05 -0.87907E-05 1428 0.771E-03
395 F= -.24294532E+04 E0= -.24295376E+04 d E =-.250668E-02
curvature: -5.53 expect dE=-0.377E-01 dE for cont linesearch -0.133E-05
trial: gam= 0.88689 g(F)= 0.682E-02 g(S)= 0.000E+00 ort =-0.178E-03 (trialstep = 0.515E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945146133E+04 0.17260E-02 -0.23853E+00 1704 0.184E+00 0.344E-01
DAV: 2 -0.242945596611E+04 -0.45048E-02 -0.52347E-02 1941 0.247E-01 0.194E-01
DAV: 3 -0.242945567537E+04 0.29074E-03 -0.22416E-03 2067 0.489E-02 0.133E-01
DAV: 4 -0.242945555972E+04 0.11565E-03 -0.18109E-03 2085 0.399E-02 0.970E-02
DAV: 5 -0.242945547285E+04 0.86871E-04 -0.10951E-03 2049 0.361E-02 0.436E-02
DAV: 6 -0.242945546506E+04 0.77949E-05 -0.31059E-04 2022 0.173E-02 0.290E-02
DAV: 7 -0.242945545695E+04 0.81097E-05 -0.51907E-05 1392 0.801E-03
396 F= -.24294555E+04 E0= -.24295400E+04 d E =-.227805E-02
trial-energy change: -0.002278 1 .order -0.002269 -0.003433 -0.001104
step: 0.7595(harm= 0.7595) dis= 0.00870 next Energy= -2429.455709 (dE=-0.253E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945479109E+04 0.67397E-03 -0.53641E-01 1704 0.875E-01 0.166E-01
DAV: 2 -0.242945583055E+04 -0.10395E-02 -0.11946E-02 1950 0.118E-01 0.920E-02
DAV: 3 -0.242945576670E+04 0.63849E-04 -0.49234E-04 2085 0.237E-02 0.641E-02
DAV: 4 -0.242945574298E+04 0.23721E-04 -0.47738E-04 2085 0.194E-02 0.472E-02
DAV: 5 -0.242945572037E+04 0.22609E-04 -0.25686E-04 2031 0.171E-02 0.166E-02
DAV: 6 -0.242945572088E+04 -0.50990E-06 -0.58558E-05 1635 0.752E-03
397 F= -.24294557E+04 E0= -.24295403E+04 d E =-.254199E-02
curvature: -6.31 expect dE=-0.502E-01 dE for cont linesearch -0.473E-06
trial: gam= 1.15357 g(F)= 0.796E-02 g(S)= 0.000E+00 ort =-0.911E-04 (trialstep = 0.403E+00)
search vector abs. value= 0.155E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945455923E+04 0.11611E-02 -0.20457E+00 1704 0.171E+00 0.317E-01
DAV: 2 -0.242945847107E+04 -0.39118E-02 -0.44964E-02 1932 0.228E-01 0.175E-01
DAV: 3 -0.242945824206E+04 0.22901E-03 -0.14174E-03 2085 0.422E-02 0.123E-01
DAV: 4 -0.242945822696E+04 0.15096E-04 -0.19915E-03 2283 0.372E-02 0.116E-01
DAV: 5 -0.242945813403E+04 0.92935E-04 -0.16720E-03 2247 0.350E-02 0.649E-02
DAV: 6 -0.242945809109E+04 0.42939E-04 -0.47044E-04 2049 0.182E-02 0.246E-02
DAV: 7 -0.242945808895E+04 0.21427E-05 -0.50878E-05 1770 0.871E-03
398 F= -.24294581E+04 E0= -.24295429E+04 d E =-.236806E-02
trial-energy change: -0.002368 1 .order -0.002340 -0.003163 -0.001517
step: 0.7737(harm= 0.7737) dis= 0.01020 next Energy= -2429.458759 (dE=-0.304E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945576895E+04 0.23221E-02 -0.17356E+00 1704 0.157E+00 0.294E-01
DAV: 2 -0.242945911573E+04 -0.33468E-02 -0.38317E-02 1932 0.210E-01 0.161E-01
DAV: 3 -0.242945892053E+04 0.19520E-03 -0.11834E-03 2085 0.386E-02 0.112E-01
DAV: 4 -0.242945891131E+04 0.92204E-05 -0.17465E-03 2274 0.345E-02 0.104E-01
DAV: 5 -0.242945882856E+04 0.82749E-04 -0.13295E-03 2238 0.318E-02 0.571E-02
DAV: 6 -0.242945879703E+04 0.31533E-04 -0.35559E-04 2040 0.162E-02 0.228E-02
DAV: 7 -0.242945879444E+04 0.25902E-05 -0.40284E-05 1671 0.803E-03
399 F= -.24294588E+04 E0= -.24295438E+04 d E =-.307355E-02
curvature: -7.64 expect dE=-0.725E-01 dE for cont linesearch -0.265E-06
trial: gam= 1.19612 g(F)= 0.950E-02 g(S)= 0.000E+00 ort =-0.733E-04 (trialstep = 0.320E+00)
search vector abs. value= 0.231E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945778698E+04 0.10100E-02 -0.19097E+00 1704 0.165E+00 0.304E-01
DAV: 2 -0.242946145820E+04 -0.36712E-02 -0.41763E-02 1941 0.220E-01 0.172E-01
DAV: 3 -0.242946132120E+04 0.13700E-03 -0.21765E-03 2193 0.436E-02 0.144E-01
DAV: 4 -0.242946120539E+04 0.11581E-03 -0.20886E-03 2283 0.352E-02 0.110E-01
DAV: 5 -0.242946110540E+04 0.99985E-04 -0.97798E-04 2058 0.345E-02 0.249E-02
DAV: 6 -0.242946111381E+04 -0.84086E-05 -0.19910E-04 1977 0.149E-02 0.218E-02
DAV: 7 -0.242946110860E+04 0.52078E-05 -0.25043E-05 1176 0.645E-03
400 F= -.24294611E+04 E0= -.24295460E+04 d E =-.231416E-02
trial-energy change: -0.002314 1 .order -0.002290 -0.003011 -0.001570
step: 0.6687(harm= 0.6687) dis= 0.01053 next Energy= -2429.461941 (dE=-0.315E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242945808093E+04 0.30329E-02 -0.22697E+00 1704 0.180E+00 0.331E-01
DAV: 2 -0.242946244767E+04 -0.43667E-02 -0.49665E-02 1941 0.240E-01 0.188E-01
DAV: 3 -0.242946228128E+04 0.16639E-03 -0.25898E-03 2202 0.481E-02 0.157E-01
DAV: 4 -0.242946213351E+04 0.14777E-03 -0.24137E-03 2283 0.386E-02 0.119E-01
DAV: 5 -0.242946202261E+04 0.11090E-03 -0.12553E-03 2085 0.383E-02 0.336E-02
DAV: 6 -0.242946202496E+04 -0.23544E-05 -0.30117E-04 1986 0.173E-02 0.246E-02
DAV: 7 -0.242946201786E+04 0.71021E-05 -0.32050E-05 1464 0.768E-03
401 F= -.24294620E+04 E0= -.24295466E+04 d E =-.322342E-02
curvature: -8.21 expect dE=-0.703E-01 dE for cont linesearch -0.148E-05
trial: gam= 0.83498 g(F)= 0.855E-02 g(S)= 0.000E+00 ort = 0.204E-03 (trialstep = 0.390E+00)
search vector abs. value= 0.170E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946072366E+04 0.13013E-02 -0.21419E+00 1704 0.175E+00 0.329E-01
DAV: 2 -0.242946486102E+04 -0.41374E-02 -0.47604E-02 1950 0.236E-01 0.183E-01
DAV: 3 -0.242946465252E+04 0.20850E-03 -0.26994E-03 2193 0.483E-02 0.147E-01
DAV: 4 -0.242946453834E+04 0.11418E-03 -0.26039E-03 2283 0.391E-02 0.118E-01
DAV: 5 -0.242946445998E+04 0.78356E-04 -0.14044E-03 2121 0.376E-02 0.582E-02
DAV: 6 -0.242946442370E+04 0.36287E-04 -0.41657E-04 2049 0.197E-02 0.242E-02
DAV: 7 -0.242946441919E+04 0.45103E-05 -0.45727E-05 1689 0.871E-03
402 F= -.24294644E+04 E0= -.24295491E+04 d E =-.240133E-02
trial-energy change: -0.002401 1 .order -0.002387 -0.003400 -0.001374
step: 0.6539(harm= 0.6539) dis= 0.00868 next Energy= -2429.464871 (dE=-0.285E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946315366E+04 0.12700E-02 -0.98538E-01 1704 0.119E+00 0.225E-01
DAV: 2 -0.242946507054E+04 -0.19169E-02 -0.21972E-02 1950 0.160E-01 0.124E-01
DAV: 3 -0.242946497589E+04 0.94651E-04 -0.11956E-03 2202 0.324E-02 0.997E-02
DAV: 4 -0.242946492730E+04 0.48590E-04 -0.12409E-03 2301 0.264E-02 0.814E-02
DAV: 5 -0.242946488608E+04 0.41217E-04 -0.62342E-04 2112 0.255E-02 0.372E-02
DAV: 6 -0.242946487208E+04 0.13996E-04 -0.18372E-04 2040 0.131E-02 0.165E-02
DAV: 7 -0.242946486939E+04 0.26918E-05 -0.18156E-05 1131 0.590E-03
403 F= -.24294649E+04 E0= -.24295496E+04 d E =-.285153E-02
curvature: -6.37 expect dE=-0.467E-01 dE for cont linesearch -0.211E-06
trial: gam= 0.91023 g(F)= 0.732E-02 g(S)= 0.000E+00 ort =-0.751E-04 (trialstep = 0.443E+00)
search vector abs. value= 0.148E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946302002E+04 0.18521E-02 -0.24091E+00 1704 0.185E+00 0.338E-01
DAV: 2 -0.242946757636E+04 -0.45563E-02 -0.52436E-02 1950 0.247E-01 0.187E-01
DAV: 3 -0.242946728539E+04 0.29097E-03 -0.15915E-03 2076 0.441E-02 0.126E-01
DAV: 4 -0.242946724594E+04 0.39446E-04 -0.21304E-03 2220 0.415E-02 0.107E-01
DAV: 5 -0.242946713654E+04 0.10941E-03 -0.16204E-03 2166 0.356E-02 0.509E-02
DAV: 6 -0.242946712324E+04 0.13295E-04 -0.30200E-04 2013 0.163E-02 0.271E-02
DAV: 7 -0.242946711647E+04 0.67707E-05 -0.41576E-05 1563 0.844E-03
404 F= -.24294671E+04 E0= -.24295522E+04 d E =-.224708E-02
trial-energy change: -0.002247 1 .order -0.002232 -0.003210 -0.001253
step: 0.7259(harm= 0.7259) dis= 0.00885 next Energy= -2429.467502 (dE=-0.263E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946580672E+04 0.13165E-02 -0.98814E-01 1704 0.119E+00 0.220E-01
DAV: 2 -0.242946769934E+04 -0.18926E-02 -0.21686E-02 1950 0.159E-01 0.119E-01
DAV: 3 -0.242946758431E+04 0.11503E-03 -0.62231E-04 2085 0.282E-02 0.799E-02
DAV: 4 -0.242946756948E+04 0.14828E-04 -0.80189E-04 2130 0.265E-02 0.650E-02
DAV: 5 -0.242946751962E+04 0.49859E-04 -0.53683E-04 2085 0.221E-02 0.225E-02
DAV: 6 -0.242946752075E+04 -0.11261E-05 -0.88705E-05 1878 0.947E-03
405 F= -.24294675E+04 E0= -.24295529E+04 d E =-.265135E-02
curvature: -7.41 expect dE=-0.573E-01 dE for cont linesearch -0.334E-06
trial: gam= 1.01702 g(F)= 0.773E-02 g(S)= 0.000E+00 ort =-0.817E-04 (trialstep = 0.460E+00)
search vector abs. value= 0.161E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946500044E+04 0.25192E-02 -0.27907E+00 1704 0.200E+00 0.370E-01
DAV: 2 -0.242947033225E+04 -0.53318E-02 -0.60982E-02 1950 0.266E-01 0.198E-01
DAV: 3 -0.242946999449E+04 0.33776E-03 -0.11655E-03 2076 0.433E-02 0.126E-01
DAV: 4 -0.242947001122E+04 -0.16728E-04 -0.23395E-03 2166 0.489E-02 0.115E-01
DAV: 5 -0.242946986058E+04 0.15064E-03 -0.18588E-03 2238 0.347E-02 0.467E-02
DAV: 6 -0.242946985695E+04 0.36264E-05 -0.22993E-04 2013 0.145E-02 0.293E-02
DAV: 7 -0.242946984934E+04 0.76134E-05 -0.50877E-05 1644 0.875E-03
406 F= -.24294698E+04 E0= -.24295550E+04 d E =-.232859E-02
trial-energy change: -0.002329 1 .order -0.002321 -0.003517 -0.001124
step: 0.6759(harm= 0.6759) dis= 0.00843 next Energy= -2429.470105 (dE=-0.258E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946901970E+04 0.83726E-03 -0.61604E-01 1704 0.940E-01 0.176E-01
DAV: 2 -0.242947021551E+04 -0.11958E-02 -0.13607E-02 1950 0.126E-01 0.926E-02
DAV: 3 -0.242947014231E+04 0.73195E-04 -0.24131E-04 2067 0.205E-02 0.589E-02
DAV: 4 -0.242947014753E+04 -0.52167E-05 -0.41935E-04 2076 0.228E-02 0.487E-02
DAV: 5 -0.242947011229E+04 0.35242E-04 -0.28156E-04 2103 0.160E-02 0.193E-02
DAV: 6 -0.242947011124E+04 0.10457E-05 -0.45988E-05 1419 0.664E-03
407 F= -.24294701E+04 E0= -.24295552E+04 d E =-.259050E-02
curvature: -7.10 expect dE=-0.516E-01 dE for cont linesearch -0.611E-06
trial: gam= 0.92288 g(F)= 0.727E-02 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.503E+00)
search vector abs. value= 0.144E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946708100E+04 0.30313E-02 -0.30467E+00 1704 0.209E+00 0.387E-01
DAV: 2 -0.242947298934E+04 -0.59083E-02 -0.67496E-02 1941 0.280E-01 0.219E-01
DAV: 3 -0.242947277383E+04 0.21551E-03 -0.39820E-03 2211 0.597E-02 0.189E-01
DAV: 4 -0.242947251357E+04 0.26026E-03 -0.33544E-03 2310 0.463E-02 0.134E-01
DAV: 5 -0.242947237563E+04 0.13793E-03 -0.15938E-03 2049 0.447E-02 0.351E-02
DAV: 6 -0.242947238302E+04 -0.73904E-05 -0.34659E-04 2004 0.197E-02 0.282E-02
DAV: 7 -0.242947237483E+04 0.81904E-05 -0.43836E-05 1689 0.890E-03
408 F= -.24294724E+04 E0= -.24295572E+04 d E =-.226359E-02
trial-energy change: -0.002264 1 .order -0.002272 -0.003601 -0.000942
step: 0.6814(harm= 0.6814) dis= 0.00806 next Energy= -2429.472550 (dE=-0.244E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947182683E+04 0.55619E-03 -0.38326E-01 1704 0.740E-01 0.140E-01
DAV: 2 -0.242947259143E+04 -0.76460E-03 -0.86493E-03 1950 0.100E-01 0.780E-02
DAV: 3 -0.242947256595E+04 0.25473E-04 -0.48662E-04 2211 0.214E-02 0.679E-02
DAV: 4 -0.242947253410E+04 0.31856E-04 -0.45077E-04 2229 0.164E-02 0.479E-02
DAV: 5 -0.242947251872E+04 0.15381E-04 -0.21479E-04 2022 0.161E-02 0.164E-02
DAV: 6 -0.242947251738E+04 0.13380E-05 -0.61579E-05 1527 0.761E-03
409 F= -.24294725E+04 E0= -.24295572E+04 d E =-.240614E-02
curvature: -6.85 expect dE=-0.478E-01 dE for cont linesearch -0.512E-05
trial: gam= 0.98372 g(F)= 0.697E-02 g(S)= 0.000E+00 ort =-0.328E-03 (trialstep = 0.533E+00)
search vector abs. value= 0.146E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242946890208E+04 0.36166E-02 -0.34676E+00 1704 0.222E+00 0.403E-01
DAV: 2 -0.242947558432E+04 -0.66822E-02 -0.76207E-02 1923 0.297E-01 0.232E-01
DAV: 3 -0.242947533120E+04 0.25312E-03 -0.44586E-03 2238 0.624E-02 0.199E-01
DAV: 4 -0.242947505676E+04 0.27444E-03 -0.37906E-03 2319 0.479E-02 0.143E-01
DAV: 5 -0.242947490040E+04 0.15637E-03 -0.17761E-03 2040 0.472E-02 0.382E-02
DAV: 6 -0.242947490825E+04 -0.78512E-05 -0.38984E-04 1995 0.209E-02 0.309E-02
DAV: 7 -0.242947489809E+04 0.10159E-04 -0.53071E-05 1725 0.963E-03 0.190E-02
DAV: 8 -0.242947489540E+04 0.26894E-05 -0.33115E-05 1329 0.745E-03
410 F= -.24294749E+04 E0= -.24295599E+04 d E =-.237802E-02
trial-energy change: -0.002378 1 .order -0.002391 -0.003540 -0.001241
step: 0.8202(harm= 0.8202) dis= 0.00989 next Energy= -2429.475243 (dE=-0.273E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947341377E+04 0.14843E-02 -0.10112E+00 1704 0.120E+00 0.218E-01
DAV: 2 -0.242947536932E+04 -0.19555E-02 -0.22208E-02 1932 0.160E-01 0.125E-01
DAV: 3 -0.242947529215E+04 0.77176E-04 -0.11768E-03 2229 0.332E-02 0.106E-01
DAV: 4 -0.242947522053E+04 0.71613E-04 -0.11440E-03 2310 0.259E-02 0.786E-02
DAV: 5 -0.242947516934E+04 0.51194E-04 -0.53381E-04 2058 0.255E-02 0.204E-02
DAV: 6 -0.242947517162E+04 -0.22809E-05 -0.11495E-04 1995 0.114E-02 0.161E-02
DAV: 7 -0.242947516848E+04 0.31463E-05 -0.14533E-05 1059 0.553E-03
411 F= -.24294752E+04 E0= -.24295604E+04 d E =-.265110E-02
curvature: -8.98 expect dE=-0.772E-01 dE for cont linesearch -0.538E-05
trial: gam= 1.23761 g(F)= 0.859E-02 g(S)= 0.000E+00 ort =-0.295E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.231E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947270579E+04 0.24658E-02 -0.27083E+00 1704 0.197E+00 0.353E-01
DAV: 2 -0.242947786879E+04 -0.51630E-02 -0.58646E-02 1914 0.260E-01 0.194E-01
DAV: 3 -0.242947757072E+04 0.29808E-03 -0.15228E-03 2112 0.451E-02 0.137E-01
DAV: 4 -0.242947763073E+04 -0.60012E-04 -0.30122E-03 2391 0.446E-02 0.160E-01
DAV: 5 -0.242947738160E+04 0.24912E-03 -0.23308E-03 2265 0.408E-02 0.443E-02
DAV: 6 -0.242947739216E+04 -0.10559E-04 -0.32468E-04 1995 0.178E-02 0.288E-02
DAV: 7 -0.242947738467E+04 0.74892E-05 -0.45048E-05 1599 0.840E-03
412 F= -.24294774E+04 E0= -.24295625E+04 d E =-.221620E-02
trial-energy change: -0.002216 1 .order -0.002200 -0.003062 -0.001338
step: 0.6609(harm= 0.6609) dis= 0.01006 next Energy= -2429.477887 (dE=-0.272E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947505037E+04 0.23418E-02 -0.16310E+00 1704 0.153E+00 0.277E-01
DAV: 2 -0.242947818686E+04 -0.31365E-02 -0.35555E-02 1914 0.202E-01 0.150E-01
DAV: 3 -0.242947801102E+04 0.17584E-03 -0.90449E-04 2112 0.349E-02 0.105E-01
DAV: 4 -0.242947805538E+04 -0.44362E-04 -0.18971E-03 2391 0.350E-02 0.125E-01
DAV: 5 -0.242947789842E+04 0.15695E-03 -0.13608E-03 2256 0.318E-02 0.321E-02
DAV: 6 -0.242947790755E+04 -0.91215E-05 -0.18164E-04 1995 0.136E-02 0.225E-02
DAV: 7 -0.242947790258E+04 0.49638E-05 -0.25055E-05 1230 0.649E-03
413 F= -.24294779E+04 E0= -.24295629E+04 d E =-.273411E-02
curvature: -9.27 expect dE=-0.744E-01 dE for cont linesearch -0.817E-07
trial: gam= 0.81698 g(F)= 0.802E-02 g(S)= 0.000E+00 ort =-0.451E-04 (trialstep = 0.430E+00)
search vector abs. value= 0.162E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947561319E+04 0.22944E-02 -0.25983E+00 1704 0.193E+00 0.354E-01
DAV: 2 -0.242948062417E+04 -0.50110E-02 -0.57303E-02 1941 0.258E-01 0.189E-01
DAV: 3 -0.242948029446E+04 0.32971E-03 -0.11547E-03 2076 0.426E-02 0.122E-01
DAV: 4 -0.242948030539E+04 -0.10932E-04 -0.23083E-03 2148 0.457E-02 0.112E-01
DAV: 5 -0.242948014613E+04 0.15926E-03 -0.16577E-03 2220 0.347E-02 0.417E-02
DAV: 6 -0.242948014603E+04 0.10032E-06 -0.23056E-04 2013 0.144E-02 0.292E-02
DAV: 7 -0.242948013796E+04 0.80638E-05 -0.43318E-05 1509 0.812E-03
414 F= -.24294801E+04 E0= -.24295648E+04 d E =-.223538E-02
trial-energy change: -0.002235 1 .order -0.002235 -0.003433 -0.001038
step: 0.6161(harm= 0.6161) dis= 0.00755 next Energy= -2429.480363 (dE=-0.246E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947948796E+04 0.65807E-03 -0.48801E-01 1704 0.836E-01 0.157E-01
DAV: 2 -0.242948044510E+04 -0.95714E-03 -0.10904E-02 1941 0.113E-01 0.818E-02
DAV: 3 -0.242948038427E+04 0.60829E-04 -0.19721E-04 2076 0.187E-02 0.520E-02
DAV: 4 -0.242948038359E+04 0.67911E-06 -0.34876E-04 2085 0.201E-02 0.411E-02
DAV: 5 -0.242948035723E+04 0.26365E-04 -0.21960E-04 2085 0.140E-02 0.145E-02
DAV: 6 -0.242948035667E+04 0.55185E-06 -0.23662E-05 1203 0.581E-03
415 F= -.24294804E+04 E0= -.24295649E+04 d E =-.245409E-02
curvature: -6.25 expect dE=-0.357E-01 dE for cont linesearch -0.351E-06
trial: gam= 0.75539 g(F)= 0.572E-02 g(S)= 0.000E+00 ort =-0.954E-04 (trialstep = 0.467E+00)
search vector abs. value= 0.981E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242947897492E+04 0.13823E-02 -0.18162E+00 1704 0.162E+00 0.297E-01
DAV: 2 -0.242948246961E+04 -0.34947E-02 -0.40117E-02 1941 0.217E-01 0.163E-01
DAV: 3 -0.242948226485E+04 0.20475E-03 -0.13307E-03 2076 0.401E-02 0.113E-01
DAV: 4 -0.242948221905E+04 0.45799E-04 -0.13714E-03 2166 0.352E-02 0.953E-02
DAV: 5 -0.242948214801E+04 0.71043E-04 -0.11504E-03 2184 0.335E-02 0.600E-02
DAV: 6 -0.242948211943E+04 0.28585E-04 -0.42715E-04 2166 0.167E-02 0.246E-02
DAV: 7 -0.242948211557E+04 0.38522E-05 -0.35803E-05 1500 0.797E-03
416 F= -.24294821E+04 E0= -.24295669E+04 d E =-.175890E-02
trial-energy change: -0.001759 1 .order -0.001752 -0.002637 -0.000867
step: 0.6960(harm= 0.6960) dis= 0.00603 next Energy= -2429.482321 (dE=-0.196E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948154563E+04 0.57380E-03 -0.43623E-01 1704 0.792E-01 0.147E-01
DAV: 2 -0.242948240282E+04 -0.85719E-03 -0.97733E-03 1941 0.107E-01 0.798E-02
DAV: 3 -0.242948235266E+04 0.50158E-04 -0.30254E-04 2076 0.195E-02 0.542E-02
DAV: 4 -0.242948234389E+04 0.87677E-05 -0.35513E-04 2094 0.172E-02 0.435E-02
DAV: 5 -0.242948232315E+04 0.20742E-04 -0.22040E-04 2076 0.157E-02 0.210E-02
DAV: 6 -0.242948232087E+04 0.22746E-05 -0.60521E-05 1437 0.717E-03
417 F= -.24294823E+04 E0= -.24295673E+04 d E =-.196420E-02
curvature: -6.05 expect dE=-0.336E-01 dE for cont linesearch -0.598E-06
trial: gam= 0.95806 g(F)= 0.555E-02 g(S)= 0.000E+00 ort =-0.985E-04 (trialstep = 0.513E+00)
search vector abs. value= 0.954E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948052224E+04 0.18009E-02 -0.21037E+00 1704 0.174E+00 0.323E-01
DAV: 2 -0.242948456775E+04 -0.40455E-02 -0.46341E-02 1941 0.234E-01 0.172E-01
DAV: 3 -0.242948430574E+04 0.26201E-03 -0.94729E-04 2067 0.394E-02 0.113E-01
DAV: 4 -0.242948434709E+04 -0.41352E-04 -0.16482E-03 2166 0.419E-02 0.114E-01
DAV: 5 -0.242948418779E+04 0.15930E-03 -0.13323E-03 2220 0.340E-02 0.440E-02
DAV: 6 -0.242948418406E+04 0.37282E-05 -0.26282E-04 2004 0.150E-02 0.270E-02
DAV: 7 -0.242948417738E+04 0.66850E-05 -0.42962E-05 1455 0.818E-03
418 F= -.24294842E+04 E0= -.24295692E+04 d E =-.185650E-02
trial-energy change: -0.001857 1 .order -0.001832 -0.002798 -0.000867
step: 0.7431(harm= 0.7431) dis= 0.00640 next Energy= -2429.484348 (dE=-0.203E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948360377E+04 0.58029E-03 -0.42407E-01 1704 0.782E-01 0.148E-01
DAV: 2 -0.242948443640E+04 -0.83263E-03 -0.94794E-03 1941 0.106E-01 0.771E-02
DAV: 3 -0.242948438458E+04 0.51823E-04 -0.18445E-04 2085 0.180E-02 0.497E-02
DAV: 4 -0.242948438917E+04 -0.45908E-05 -0.32526E-04 2085 0.189E-02 0.437E-02
DAV: 5 -0.242948436176E+04 0.27412E-04 -0.22300E-04 2076 0.145E-02 0.175E-02
DAV: 6 -0.242948436087E+04 0.88350E-06 -0.40137E-05 1365 0.618E-03
419 F= -.24294844E+04 E0= -.24295693E+04 d E =-.204000E-02
curvature: -6.50 expect dE=-0.383E-01 dE for cont linesearch -0.982E-06
trial: gam= 1.06529 g(F)= 0.589E-02 g(S)= 0.000E+00 ort =-0.120E-03 (trialstep = 0.468E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948249037E+04 0.18714E-02 -0.20826E+00 1704 0.173E+00 0.320E-01
DAV: 2 -0.242948652688E+04 -0.40365E-02 -0.46192E-02 1941 0.233E-01 0.172E-01
DAV: 3 -0.242948629221E+04 0.23466E-03 -0.12222E-03 2085 0.403E-02 0.119E-01
DAV: 4 -0.242948633454E+04 -0.42330E-04 -0.22041E-03 2328 0.411E-02 0.129E-01
DAV: 5 -0.242948616810E+04 0.16644E-03 -0.17427E-03 2274 0.365E-02 0.511E-02
DAV: 6 -0.242948615674E+04 0.11363E-04 -0.35264E-04 2022 0.167E-02 0.262E-02
DAV: 7 -0.242948615145E+04 0.52875E-05 -0.49187E-05 1725 0.892E-03
420 F= -.24294862E+04 E0= -.24295708E+04 d E =-.179058E-02
trial-energy change: -0.001791 1 .order -0.001791 -0.002698 -0.000885
step: 0.6965(harm= 0.6965) dis= 0.00655 next Energy= -2429.486368 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948545602E+04 0.70072E-03 -0.49572E-01 1704 0.846E-01 0.159E-01
DAV: 2 -0.242948643576E+04 -0.97975E-03 -0.11125E-02 1941 0.114E-01 0.837E-02
DAV: 3 -0.242948638280E+04 0.52963E-04 -0.29101E-04 2085 0.197E-02 0.579E-02
DAV: 4 -0.242948639511E+04 -0.12312E-04 -0.54666E-04 2301 0.202E-02 0.637E-02
DAV: 5 -0.242948635345E+04 0.41665E-04 -0.39461E-04 2229 0.177E-02 0.226E-02
DAV: 6 -0.242948635231E+04 0.11364E-05 -0.73844E-05 1608 0.794E-03
421 F= -.24294864E+04 E0= -.24295708E+04 d E =-.199144E-02
curvature: -6.88 expect dE=-0.366E-01 dE for cont linesearch -0.119E-05
trial: gam= 0.89770 g(F)= 0.531E-02 g(S)= 0.000E+00 ort =-0.140E-03 (trialstep = 0.514E+00)
search vector abs. value= 0.968E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948432206E+04 0.20314E-02 -0.20820E+00 1704 0.174E+00 0.327E-01
DAV: 2 -0.242948838486E+04 -0.40628E-02 -0.46707E-02 1941 0.235E-01 0.183E-01
DAV: 3 -0.242948823323E+04 0.15163E-03 -0.30489E-03 2211 0.518E-02 0.157E-01
DAV: 4 -0.242948804224E+04 0.19099E-03 -0.23815E-03 2283 0.394E-02 0.108E-01
DAV: 5 -0.242948799359E+04 0.48651E-04 -0.13594E-03 2103 0.388E-02 0.585E-02
DAV: 6 -0.242948795463E+04 0.38958E-04 -0.49042E-04 2076 0.196E-02 0.246E-02
DAV: 7 -0.242948794990E+04 0.47379E-05 -0.49819E-05 1797 0.931E-03
422 F= -.24294879E+04 E0= -.24295726E+04 d E =-.159759E-02
trial-energy change: -0.001598 1 .order -0.001606 -0.002666 -0.000546
step: 0.6462(harm= 0.6462) dis= 0.00567 next Energy= -2429.488029 (dE=-0.168E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948775415E+04 0.20049E-03 -0.13841E-01 1704 0.448E-01 0.868E-02
DAV: 2 -0.242948803520E+04 -0.28105E-03 -0.31907E-03 1959 0.614E-02 0.470E-02
DAV: 3 -0.242948802573E+04 0.94738E-05 -0.18994E-04 1986 0.135E-02 0.401E-02
DAV: 4 -0.242948801443E+04 0.11298E-04 -0.16857E-04 1554 0.105E-02 0.286E-02
DAV: 5 -0.242948801032E+04 0.41137E-05 -0.90315E-05 1869 0.107E-02
423 F= -.24294880E+04 E0= -.24295727E+04 d E =-.165800E-02
curvature: -6.03 expect dE=-0.279E-01 dE for cont linesearch -0.380E-05
trial: gam= 0.87121 g(F)= 0.462E-02 g(S)= 0.000E+00 ort =-0.247E-03 (trialstep = 0.540E+00)
search vector abs. value= 0.777E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948646419E+04 0.15502E-02 -0.18089E+00 1704 0.162E+00 0.307E-01
DAV: 2 -0.242948990315E+04 -0.34390E-02 -0.40010E-02 1950 0.219E-01 0.168E-01
DAV: 3 -0.242948970057E+04 0.20258E-03 -0.15930E-03 2121 0.440E-02 0.121E-01
DAV: 4 -0.242948965924E+04 0.41336E-04 -0.18996E-03 2292 0.375E-02 0.112E-01
DAV: 5 -0.242948958946E+04 0.69779E-04 -0.16715E-03 2247 0.354E-02 0.648E-02
DAV: 6 -0.242948954728E+04 0.42172E-04 -0.44484E-04 2058 0.188E-02 0.256E-02
DAV: 7 -0.242948954456E+04 0.27285E-05 -0.58988E-05 1797 0.891E-03
424 F= -.24294895E+04 E0= -.24295743E+04 d E =-.153424E-02
trial-energy change: -0.001534 1 .order -0.001484 -0.002380 -0.000587
step: 0.6858(harm= 0.7170) dis= 0.00530 next Energy= -2429.489625 (dE=-0.161E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948939687E+04 0.15041E-03 -0.13148E-01 1704 0.437E-01 0.864E-02
DAV: 2 -0.242948966069E+04 -0.26381E-03 -0.30157E-03 1950 0.600E-02 0.454E-02
DAV: 3 -0.242948964680E+04 0.13882E-04 -0.11260E-04 1941 0.120E-02 0.321E-02
DAV: 4 -0.242948964377E+04 0.30367E-05 -0.13927E-04 1536 0.105E-02 0.282E-02
DAV: 5 -0.242948963918E+04 0.45845E-05 -0.10757E-04 1842 0.993E-03 0.166E-02
DAV: 6 -0.242948963639E+04 0.27924E-05 -0.28000E-05 1086 0.502E-03
425 F= -.24294896E+04 E0= -.24295744E+04 d E =-.162607E-02
curvature: -6.12 expect dE=-0.269E-01 dE for cont linesearch -0.191E-05
trial: gam= 0.86500 g(F)= 0.439E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.569E+00)
search vector abs. value= 0.628E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242948835842E+04 0.12808E-02 -0.16197E+00 1704 0.154E+00 0.303E-01
DAV: 2 -0.242949148675E+04 -0.31283E-02 -0.36919E-02 1959 0.210E-01 0.168E-01
DAV: 3 -0.242949131338E+04 0.17338E-03 -0.23821E-03 2130 0.476E-02 0.130E-01
DAV: 4 -0.242949119335E+04 0.12003E-03 -0.17371E-03 2265 0.353E-02 0.100E-01
DAV: 5 -0.242949116064E+04 0.32707E-04 -0.13753E-03 2229 0.352E-02 0.692E-02
DAV: 6 -0.242949110198E+04 0.58659E-04 -0.60554E-04 2058 0.217E-02 0.220E-02
DAV: 7 -0.242949110264E+04 -0.66019E-06 -0.69580E-05 1914 0.939E-03
426 F= -.24294911E+04 E0= -.24295758E+04 d E =-.146625E-02
trial-energy change: -0.001466 1 .order -0.001447 -0.002578 -0.000316
step: 0.6490(harm= 0.6490) dis= 0.00422 next Energy= -2429.491106 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949105920E+04 0.42777E-04 -0.31820E-02 1716 0.216E-01 0.464E-02
DAV: 2 -0.242949112719E+04 -0.67984E-04 -0.77848E-04 1977 0.305E-02 0.242E-02
DAV: 3 -0.242949112411E+04 0.30739E-05 -0.45258E-05 1419 0.726E-03
427 F= -.24294911E+04 E0= -.24295758E+04 d E =-.148772E-02
curvature: -4.50 expect dE=-0.149E-01 dE for cont linesearch -0.171E-05
trial: gam= 0.80583 g(F)= 0.330E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.585E+00)
search vector abs. value= 0.443E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949021415E+04 0.91304E-03 -0.12152E+00 1704 0.133E+00 0.258E-01
DAV: 2 -0.242949251065E+04 -0.22965E-02 -0.26804E-02 1959 0.180E-01 0.143E-01
DAV: 3 -0.242949235309E+04 0.15756E-03 -0.10289E-03 2085 0.354E-02 0.979E-02
DAV: 4 -0.242949231139E+04 0.41704E-04 -0.96703E-04 2103 0.300E-02 0.782E-02
DAV: 5 -0.242949226513E+04 0.46256E-04 -0.77632E-04 2148 0.283E-02 0.501E-02
DAV: 6 -0.242949224433E+04 0.20806E-04 -0.29211E-04 2139 0.141E-02 0.203E-02
DAV: 7 -0.242949224158E+04 0.27512E-05 -0.25532E-05 1284 0.679E-03
428 F= -.24294922E+04 E0= -.24295771E+04 d E =-.111746E-02
trial-energy change: -0.001117 1 .order -0.001152 -0.002006 -0.000297
step: 0.6872(harm= 0.6872) dis= 0.00377 next Energy= -2429.492302 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949219720E+04 0.47129E-04 -0.37041E-02 1716 0.233E-01 0.472E-02
DAV: 2 -0.242949227450E+04 -0.77298E-04 -0.88220E-04 1968 0.324E-02 0.253E-02
DAV: 3 -0.242949227047E+04 0.40310E-05 -0.50564E-05 1419 0.733E-03
429 F= -.24294923E+04 E0= -.24295771E+04 d E =-.114635E-02
curvature: -4.44 expect dE=-0.152E-01 dE for cont linesearch -0.267E-05
trial: gam= 0.97098 g(F)= 0.342E-02 g(S)= 0.000E+00 ort = 0.163E-03 (trialstep = 0.590E+00)
search vector abs. value= 0.455E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949149681E+04 0.77768E-03 -0.12420E+00 1704 0.135E+00 0.258E-01
DAV: 2 -0.242949384655E+04 -0.23497E-02 -0.27786E-02 1968 0.182E-01 0.154E-01
DAV: 3 -0.242949374058E+04 0.10597E-03 -0.24577E-03 2256 0.419E-02 0.132E-01
DAV: 4 -0.242949360459E+04 0.13599E-03 -0.17399E-03 2301 0.312E-02 0.891E-02
DAV: 5 -0.242949358016E+04 0.24431E-04 -0.90000E-04 2112 0.303E-02 0.470E-02
DAV: 6 -0.242949354943E+04 0.30732E-04 -0.39198E-04 2067 0.169E-02 0.181E-02
DAV: 7 -0.242949354730E+04 0.21270E-05 -0.30928E-05 1482 0.717E-03
430 F= -.24294935E+04 E0= -.24295784E+04 d E =-.127684E-02
trial-energy change: -0.001277 1 .order -0.001300 -0.002111 -0.000490
step: 0.7678(harm= 0.7678) dis= 0.00434 next Energy= -2429.493645 (dE=-0.137E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949341527E+04 0.13416E-03 -0.11377E-01 1704 0.408E-01 0.794E-02
DAV: 2 -0.242949364415E+04 -0.22888E-03 -0.26406E-03 1995 0.561E-02 0.448E-02
DAV: 3 -0.242949363262E+04 0.11533E-04 -0.18455E-04 1905 0.124E-02 0.349E-02
DAV: 4 -0.242949362400E+04 0.86173E-05 -0.14436E-04 1518 0.949E-03 0.257E-02
DAV: 5 -0.242949362348E+04 0.52419E-06 -0.89408E-05 1608 0.948E-03
431 F= -.24294936E+04 E0= -.24295784E+04 d E =-.135301E-02
curvature: -4.88 expect dE=-0.204E-01 dE for cont linesearch -0.268E-06
trial: gam= 1.22487 g(F)= 0.419E-02 g(S)= 0.000E+00 ort =-0.500E-04 (trialstep = 0.393E+00)
search vector abs. value= 0.724E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949329793E+04 0.32607E-03 -0.85502E-01 1704 0.112E+00 0.216E-01
DAV: 2 -0.242949497246E+04 -0.16745E-02 -0.19430E-02 1968 0.153E-01 0.131E-01
DAV: 3 -0.242949492823E+04 0.44227E-04 -0.20269E-03 2274 0.396E-02 0.121E-01
DAV: 4 -0.242949478109E+04 0.14715E-03 -0.11152E-03 2292 0.270E-02 0.668E-02
DAV: 5 -0.242949478021E+04 0.87341E-06 -0.57650E-04 2067 0.256E-02 0.407E-02
DAV: 6 -0.242949475695E+04 0.23261E-04 -0.23610E-04 2067 0.141E-02 0.156E-02
DAV: 7 -0.242949475527E+04 0.16785E-05 -0.22188E-05 1266 0.623E-03
432 F= -.24294948E+04 E0= -.24295793E+04 d E =-.113180E-02
trial-energy change: -0.001132 1 .order -0.001141 -0.001623 -0.000659
step: 0.6626(harm= 0.6626) dis= 0.00475 next Energy= -2429.494990 (dE=-0.137E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949428099E+04 0.47596E-03 -0.40115E-01 1704 0.766E-01 0.149E-01
DAV: 2 -0.242949508159E+04 -0.80060E-03 -0.92076E-03 1968 0.105E-01 0.895E-02
DAV: 3 -0.242949505849E+04 0.23100E-04 -0.92165E-04 2274 0.270E-02 0.820E-02
DAV: 4 -0.242949499083E+04 0.67664E-04 -0.53120E-04 2283 0.189E-02 0.462E-02
DAV: 5 -0.242949499125E+04 -0.42089E-06 -0.28895E-04 2040 0.177E-02 0.303E-02
DAV: 6 -0.242949497784E+04 0.13410E-04 -0.12060E-04 1680 0.992E-03 0.104E-02
DAV: 7 -0.242949497707E+04 0.76985E-06 -0.12377E-05 1095 0.483E-03
433 F= -.24294950E+04 E0= -.24295793E+04 d E =-.135359E-02
curvature: -5.81 expect dE=-0.234E-01 dE for cont linesearch -0.725E-08
trial: gam= 0.90822 g(F)= 0.402E-02 g(S)= 0.000E+00 ort =-0.950E-05 (trialstep = 0.447E+00)
search vector abs. value= 0.637E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949449411E+04 0.48373E-03 -0.99062E-01 1704 0.120E+00 0.227E-01
DAV: 2 -0.242949640027E+04 -0.19062E-02 -0.22036E-02 1959 0.163E-01 0.128E-01
DAV: 3 -0.242949629632E+04 0.10395E-03 -0.10713E-03 2184 0.323E-02 0.101E-01
DAV: 4 -0.242949626086E+04 0.35461E-04 -0.13433E-03 2328 0.274E-02 0.871E-02
DAV: 5 -0.242949620216E+04 0.58706E-04 -0.65116E-04 2148 0.259E-02 0.328E-02
DAV: 6 -0.242949619424E+04 0.79137E-05 -0.21140E-04 2031 0.130E-02 0.169E-02
DAV: 7 -0.242949619115E+04 0.30964E-05 -0.19994E-05 1158 0.625E-03
434 F= -.24294962E+04 E0= -.24295806E+04 d E =-.121408E-02
trial-energy change: -0.001214 1 .order -0.001219 -0.001794 -0.000645
step: 0.6982(harm= 0.6982) dis= 0.00471 next Energy= -2429.496377 (dE=-0.140E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949582949E+04 0.36475E-03 -0.31222E-01 1704 0.676E-01 0.129E-01
DAV: 2 -0.242949643905E+04 -0.60955E-03 -0.70129E-03 1968 0.917E-02 0.714E-02
DAV: 3 -0.242949640602E+04 0.33030E-04 -0.32555E-04 2184 0.181E-02 0.554E-02
DAV: 4 -0.242949639785E+04 0.81633E-05 -0.42949E-04 2202 0.156E-02 0.499E-02
DAV: 5 -0.242949637783E+04 0.20027E-04 -0.20732E-04 2058 0.147E-02 0.181E-02
DAV: 6 -0.242949637564E+04 0.21830E-05 -0.57805E-05 1545 0.727E-03
435 F= -.24294964E+04 E0= -.24295809E+04 d E =-.139857E-02
curvature: -5.54 expect dE=-0.225E-01 dE for cont linesearch -0.268E-06
trial: gam= 0.99626 g(F)= 0.406E-02 g(S)= 0.000E+00 ort =-0.555E-04 (trialstep = 0.472E+00)
search vector abs. value= 0.672E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949563471E+04 0.74311E-03 -0.11706E+00 1704 0.131E+00 0.252E-01
DAV: 2 -0.242949785781E+04 -0.22231E-02 -0.25897E-02 1950 0.177E-01 0.137E-01
DAV: 3 -0.242949772885E+04 0.12897E-03 -0.97640E-04 2130 0.347E-02 0.103E-01
DAV: 4 -0.242949770750E+04 0.21346E-04 -0.13740E-03 2346 0.304E-02 0.969E-02
DAV: 5 -0.242949762730E+04 0.80195E-04 -0.88753E-04 2220 0.287E-02 0.360E-02
DAV: 6 -0.242949761959E+04 0.77099E-05 -0.24778E-04 2031 0.145E-02 0.190E-02
DAV: 7 -0.242949761651E+04 0.30889E-05 -0.25939E-05 1221 0.677E-03
436 F= -.24294976E+04 E0= -.24295822E+04 d E =-.124086E-02
trial-energy change: -0.001241 1 .order -0.001214 -0.001888 -0.000541
step: 0.6614(harm= 0.6614) dis= 0.00456 next Energy= -2429.497699 (dE=-0.132E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949739497E+04 0.22463E-03 -0.18957E-01 1704 0.526E-01 0.103E-01
DAV: 2 -0.242949776560E+04 -0.37064E-03 -0.42631E-03 1959 0.717E-02 0.549E-02
DAV: 3 -0.242949774482E+04 0.20781E-04 -0.14532E-04 2076 0.140E-02 0.405E-02
DAV: 4 -0.242949774307E+04 0.17546E-05 -0.21225E-04 1734 0.125E-02 0.392E-02
DAV: 5 -0.242949773001E+04 0.13053E-04 -0.15175E-04 1977 0.119E-02 0.152E-02
DAV: 6 -0.242949772850E+04 0.15079E-05 -0.37427E-05 1158 0.581E-03
437 F= -.24294977E+04 E0= -.24295824E+04 d E =-.135286E-02
curvature: -5.55 expect dE=-0.213E-01 dE for cont linesearch -0.431E-06
trial: gam= 0.96814 g(F)= 0.384E-02 g(S)= 0.000E+00 ort =-0.722E-04 (trialstep = 0.510E+00)
search vector abs. value= 0.667E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949675176E+04 0.97825E-03 -0.13252E+00 1704 0.139E+00 0.260E-01
DAV: 2 -0.242949927763E+04 -0.25259E-02 -0.29394E-02 1959 0.188E-01 0.148E-01
DAV: 3 -0.242949914381E+04 0.13382E-03 -0.16053E-03 2175 0.391E-02 0.112E-01
DAV: 4 -0.242949909156E+04 0.52251E-04 -0.17104E-03 2328 0.321E-02 0.977E-02
DAV: 5 -0.242949904966E+04 0.41905E-04 -0.10579E-03 2193 0.310E-02 0.543E-02
DAV: 6 -0.242949901535E+04 0.34308E-04 -0.31438E-04 2067 0.169E-02 0.207E-02
DAV: 7 -0.242949901262E+04 0.27334E-05 -0.32808E-05 1464 0.738E-03
438 F= -.24294990E+04 E0= -.24295835E+04 d E =-.128411E-02
trial-energy change: -0.001284 1 .order -0.001254 -0.001922 -0.000585
step: 0.7327(harm= 0.7327) dis= 0.00494 next Energy= -2429.499110 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949868586E+04 0.32949E-03 -0.25406E-01 1704 0.610E-01 0.116E-01
DAV: 2 -0.242949918501E+04 -0.49915E-03 -0.57392E-03 1959 0.830E-02 0.649E-02
DAV: 3 -0.242949916053E+04 0.24486E-04 -0.29874E-04 2175 0.172E-02 0.492E-02
DAV: 4 -0.242949915063E+04 0.98920E-05 -0.32954E-04 2049 0.141E-02 0.421E-02
DAV: 5 -0.242949914313E+04 0.75034E-05 -0.19540E-04 2031 0.137E-02 0.236E-02
DAV: 6 -0.242949913623E+04 0.69045E-05 -0.60092E-05 1491 0.743E-03
439 F= -.24294991E+04 E0= -.24295835E+04 d E =-.140772E-02
curvature: -6.47 expect dE=-0.248E-01 dE for cont linesearch -0.113E-05
trial: gam= 0.97696 g(F)= 0.383E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.549E+00)
search vector abs. value= 0.672E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949768237E+04 0.14608E-02 -0.15451E+00 1704 0.150E+00 0.291E-01
DAV: 2 -0.242950062216E+04 -0.29398E-02 -0.34224E-02 1950 0.203E-01 0.156E-01
DAV: 3 -0.242950042716E+04 0.19500E-03 -0.10060E-03 2085 0.379E-02 0.104E-01
DAV: 4 -0.242950042088E+04 0.62778E-05 -0.15311E-03 2202 0.356E-02 0.928E-02
DAV: 5 -0.242950033219E+04 0.88699E-04 -0.11360E-03 2211 0.310E-02 0.405E-02
DAV: 6 -0.242950032670E+04 0.54850E-05 -0.21462E-04 2031 0.137E-02 0.257E-02
DAV: 7 -0.242950032063E+04 0.60697E-05 -0.31455E-05 1320 0.715E-03
440 F= -.24295003E+04 E0= -.24295848E+04 d E =-.118440E-02
trial-energy change: -0.001184 1 .order -0.001163 -0.002049 -0.000278
step: 0.6355(harm= 0.6355) dis= 0.00422 next Energy= -2429.500321 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950026884E+04 0.57863E-04 -0.38109E-02 1716 0.236E-01 0.491E-02
DAV: 2 -0.242950034830E+04 -0.79462E-04 -0.90911E-04 1977 0.331E-02 0.250E-02
DAV: 3 -0.242950034398E+04 0.43152E-05 -0.25277E-05 1356 0.663E-03
441 F= -.24295003E+04 E0= -.24295849E+04 d E =-.120776E-02
curvature: -5.73 expect dE=-0.189E-01 dE for cont linesearch -0.282E-05
trial: gam= 0.81846 g(F)= 0.330E-02 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.567E+00)
search vector abs. value= 0.486E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242949947562E+04 0.87268E-03 -0.11924E+00 1704 0.132E+00 0.258E-01
DAV: 2 -0.242950170763E+04 -0.22320E-02 -0.26523E-02 1977 0.179E-01 0.145E-01
DAV: 3 -0.242950153496E+04 0.17267E-03 -0.11209E-03 2094 0.356E-02 0.984E-02
DAV: 4 -0.242950149362E+04 0.41337E-04 -0.12690E-03 2085 0.311E-02 0.732E-02
DAV: 5 -0.242950144413E+04 0.49495E-04 -0.70781E-04 2067 0.266E-02 0.363E-02
DAV: 6 -0.242950143507E+04 0.90586E-05 -0.17170E-04 2013 0.129E-02 0.221E-02
DAV: 7 -0.242950143048E+04 0.45883E-05 -0.30595E-05 1122 0.629E-03
442 F= -.24295014E+04 E0= -.24295861E+04 d E =-.108649E-02
trial-energy change: -0.001086 1 .order -0.001105 -0.001956 -0.000255
step: 0.6514(harm= 0.6514) dis= 0.00363 next Energy= -2429.501469 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950139856E+04 0.36504E-04 -0.26885E-02 1716 0.198E-01 0.414E-02
DAV: 2 -0.242950145614E+04 -0.57574E-04 -0.66166E-04 1995 0.280E-02 0.228E-02
DAV: 3 -0.242950145291E+04 0.32250E-05 -0.43738E-05 1320 0.656E-03
443 F= -.24295015E+04 E0= -.24295861E+04 d E =-.110893E-02
curvature: -4.59 expect dE=-0.123E-01 dE for cont linesearch -0.286E-05
trial: gam= 0.82295 g(F)= 0.268E-02 g(S)= 0.000E+00 ort = 0.174E-03 (trialstep = 0.584E+00)
search vector abs. value= 0.359E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950087320E+04 0.58293E-03 -0.91901E-01 1704 0.116E+00 0.226E-01
DAV: 2 -0.242950257386E+04 -0.17007E-02 -0.20106E-02 1977 0.156E-01 0.128E-01
DAV: 3 -0.242950247392E+04 0.99933E-04 -0.10087E-03 2157 0.329E-02 0.102E-01
DAV: 4 -0.242950243470E+04 0.39220E-04 -0.12419E-03 2364 0.280E-02 0.894E-02
DAV: 5 -0.242950237592E+04 0.58780E-04 -0.79486E-04 2175 0.263E-02 0.334E-02
DAV: 6 -0.242950236808E+04 0.78417E-05 -0.21509E-04 2040 0.130E-02 0.172E-02
DAV: 7 -0.242950236500E+04 0.30755E-05 -0.22239E-05 1248 0.630E-03
444 F= -.24295024E+04 E0= -.24295867E+04 d E =-.912092E-03
trial-energy change: -0.000912 1 .order -0.000931 -0.001645 -0.000216
step: 0.6720(harm= 0.6720) dis= 0.00318 next Energy= -2429.502400 (dE=-0.947E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950234189E+04 0.26186E-04 -0.21236E-02 1716 0.176E-01 0.362E-02
DAV: 2 -0.242950238568E+04 -0.43788E-04 -0.50983E-04 1977 0.247E-02 0.201E-02
DAV: 3 -0.242950238329E+04 0.23950E-05 -0.37465E-05 1266 0.595E-03
445 F= -.24295024E+04 E0= -.24295866E+04 d E =-.930375E-03
curvature: -4.28 expect dE=-0.113E-01 dE for cont linesearch -0.125E-05
trial: gam= 0.95300 g(F)= 0.263E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.601E+00)
search vector abs. value= 0.354E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950165338E+04 0.73230E-03 -0.97167E-01 1704 0.119E+00 0.235E-01
DAV: 2 -0.242950347296E+04 -0.18196E-02 -0.21486E-02 1968 0.162E-01 0.133E-01
DAV: 3 -0.242950338531E+04 0.87655E-04 -0.13828E-03 2229 0.346E-02 0.112E-01
DAV: 4 -0.242950331139E+04 0.73916E-04 -0.13598E-03 2328 0.286E-02 0.854E-02
DAV: 5 -0.242950325402E+04 0.57375E-04 -0.58543E-04 2058 0.267E-02 0.233E-02
DAV: 6 -0.242950325595E+04 -0.19353E-05 -0.13340E-04 1977 0.123E-02 0.169E-02
DAV: 7 -0.242950325274E+04 0.32082E-05 -0.18480E-05 1104 0.563E-03
446 F= -.24295033E+04 E0= -.24295875E+04 d E =-.869456E-03
trial-energy change: -0.000869 1 .order -0.000876 -0.001640 -0.000112
step: 0.6452(harm= 0.6452) dis= 0.00302 next Energy= -2429.503263 (dE=-0.880E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950324627E+04 0.96806E-05 -0.52633E-03 1716 0.881E-02 0.197E-02
DAV: 2 -0.242950325821E+04 -0.11938E-04 -0.13680E-04 1995 0.128E-02 0.105E-02
DAV: 3 -0.242950325785E+04 0.35726E-06 -0.11632E-05 1023 0.342E-03
447 F= -.24295033E+04 E0= -.24295875E+04 d E =-.874565E-03
curvature: -4.19 expect dE=-0.102E-01 dE for cont linesearch -0.106E-05
trial: gam= 0.86521 g(F)= 0.242E-02 g(S)= 0.000E+00 ort = 0.945E-04 (trialstep = 0.610E+00)
search vector abs. value= 0.291E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950271818E+04 0.54003E-03 -0.82571E-01 1704 0.110E+00 0.226E-01
DAV: 2 -0.242950426065E+04 -0.15425E-02 -0.18272E-02 1968 0.149E-01 0.120E-01
DAV: 3 -0.242950415867E+04 0.10198E-03 -0.80351E-04 2148 0.311E-02 0.943E-02
DAV: 4 -0.242950413039E+04 0.28285E-04 -0.11731E-03 2382 0.268E-02 0.849E-02
DAV: 5 -0.242950406378E+04 0.66603E-04 -0.61595E-04 2166 0.245E-02 0.259E-02
DAV: 6 -0.242950406250E+04 0.12873E-05 -0.15472E-04 2004 0.118E-02 0.164E-02
DAV: 7 -0.242950405963E+04 0.28644E-05 -0.19765E-05 1122 0.584E-03
448 F= -.24295041E+04 E0= -.24295886E+04 d E =-.801779E-03
trial-energy change: -0.000802 1 .order -0.000812 -0.001529 -0.000096
step: 0.6509(harm= 0.6509) dis= 0.00278 next Energy= -2429.504073 (dE=-0.816E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950405429E+04 0.82033E-05 -0.37623E-03 1734 0.746E-02 0.178E-02
DAV: 2 -0.242950406266E+04 -0.83625E-05 -0.10163E-04 1977 0.110E-02 0.929E-03
DAV: 3 -0.242950406194E+04 0.71460E-06 -0.10331E-05 1005 0.313E-03
449 F= -.24295041E+04 E0= -.24295887E+04 d E =-.804088E-03
curvature: -3.78 expect dE=-0.883E-02 dE for cont linesearch -0.247E-06
trial: gam= 0.96160 g(F)= 0.233E-02 g(S)= 0.000E+00 ort = 0.436E-04 (trialstep = 0.613E+00)
search vector abs. value= 0.293E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950357525E+04 0.48741E-03 -0.79222E-01 1704 0.108E+00 0.212E-01
DAV: 2 -0.242950504514E+04 -0.14699E-02 -0.17462E-02 1959 0.146E-01 0.123E-01
DAV: 3 -0.242950497137E+04 0.73763E-04 -0.12260E-03 2229 0.338E-02 0.106E-01
DAV: 4 -0.242950489370E+04 0.77676E-04 -0.11989E-03 2310 0.262E-02 0.764E-02
DAV: 5 -0.242950486852E+04 0.25180E-04 -0.69890E-04 2148 0.249E-02 0.390E-02
DAV: 6 -0.242950484795E+04 0.20569E-04 -0.28531E-04 2067 0.142E-02 0.149E-02
DAV: 7 -0.242950484621E+04 0.17431E-05 -0.22482E-05 1266 0.634E-03
450 F= -.24295048E+04 E0= -.24295892E+04 d E =-.784265E-03
trial-energy change: -0.000784 1 .order -0.000793 -0.001458 -0.000128
step: 0.6724(harm= 0.6724) dis= 0.00291 next Energy= -2429.504861 (dE=-0.799E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950483704E+04 0.10912E-04 -0.73873E-03 1734 0.104E-01 0.229E-02
DAV: 2 -0.242950485277E+04 -0.15729E-04 -0.18865E-04 2004 0.149E-02 0.130E-02
DAV: 3 -0.242950485171E+04 0.10544E-05 -0.20572E-05 1104 0.415E-03
451 F= -.24295049E+04 E0= -.24295892E+04 d E =-.789770E-03
curvature: -4.15 expect dE=-0.911E-02 dE for cont linesearch -0.483E-06
trial: gam= 0.90559 g(F)= 0.219E-02 g(S)= 0.000E+00 ort = 0.585E-04 (trialstep = 0.625E+00)
search vector abs. value= 0.264E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950434792E+04 0.50484E-03 -0.74849E-01 1704 0.105E+00 0.213E-01
DAV: 2 -0.242950574130E+04 -0.13934E-02 -0.16755E-02 1986 0.143E-01 0.121E-01
DAV: 3 -0.242950567315E+04 0.68148E-04 -0.14547E-03 2175 0.352E-02 0.102E-01
DAV: 4 -0.242950558263E+04 0.90518E-04 -0.10700E-03 2247 0.272E-02 0.704E-02
DAV: 5 -0.242950557770E+04 0.49329E-05 -0.72572E-04 2148 0.251E-02 0.506E-02
DAV: 6 -0.242950554435E+04 0.33345E-04 -0.30590E-04 2094 0.139E-02 0.155E-02
DAV: 7 -0.242950554405E+04 0.30399E-06 -0.25881E-05 1374 0.644E-03
452 F= -.24295055E+04 E0= -.24295897E+04 d E =-.692340E-03
trial-energy change: -0.000692 1 .order -0.000704 -0.001405 -0.000003
step: 0.6266(harm= 0.6266) dis= 0.00254 next Energy= -2429.505556 (dE=-0.704E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950554327E+04 0.10802E-05 -0.14700E-05 987 0.514E-03 0.524E-03
DAV: 2 -0.242950554315E+04 0.12277E-06 -0.46470E-06 951 0.251E-03
453 F= -.24295055E+04 E0= -.24295896E+04 d E =-.691441E-03
curvature: -3.68 expect dE=-0.799E-02 dE for cont linesearch -0.123E-06
trial: gam= 0.97080 g(F)= 0.217E-02 g(S)= 0.000E+00 ort =-0.297E-04 (trialstep = 0.612E+00)
search vector abs. value= 0.270E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950508085E+04 0.46242E-03 -0.72788E-01 1704 0.103E+00 0.209E-01
DAV: 2 -0.242950646065E+04 -0.13798E-02 -0.16189E-02 1986 0.140E-01 0.118E-01
DAV: 3 -0.242950641588E+04 0.44768E-04 -0.13262E-03 2265 0.347E-02 0.109E-01
DAV: 4 -0.242950630440E+04 0.11148E-03 -0.10076E-03 2274 0.255E-02 0.659E-02
DAV: 5 -0.242950628590E+04 0.18504E-04 -0.50313E-04 2076 0.239E-02 0.309E-02
DAV: 6 -0.242950627564E+04 0.10261E-04 -0.16137E-04 2049 0.118E-02 0.148E-02
DAV: 7 -0.242950627338E+04 0.22554E-05 -0.16995E-05 1149 0.561E-03
454 F= -.24295063E+04 E0= -.24295907E+04 d E =-.730228E-03
trial-energy change: -0.000730 1 .order -0.000720 -0.001312 -0.000128
step: 0.6778(harm= 0.6778) dis= 0.00271 next Energy= -2429.506270 (dE=-0.727E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950626224E+04 0.13399E-04 -0.85955E-03 1716 0.113E-01 0.246E-02
DAV: 2 -0.242950628025E+04 -0.18018E-04 -0.21166E-04 2013 0.160E-02 0.135E-02
DAV: 3 -0.242950627938E+04 0.86983E-06 -0.18381E-05 1122 0.446E-03
455 F= -.24295063E+04 E0= -.24295908E+04 d E =-.736232E-03
curvature: -4.26 expect dE=-0.912E-02 dE for cont linesearch -0.365E-06
trial: gam= 0.95094 g(F)= 0.214E-02 g(S)= 0.000E+00 ort = 0.481E-04 (trialstep = 0.625E+00)
search vector abs. value= 0.266E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950585746E+04 0.42280E-03 -0.72876E-01 1704 0.103E+00 0.209E-01
DAV: 2 -0.242950717868E+04 -0.13212E-02 -0.15804E-02 1977 0.139E-01 0.112E-01
DAV: 3 -0.242950705528E+04 0.12340E-03 -0.31901E-04 2094 0.246E-02 0.691E-02
DAV: 4 -0.242950703603E+04 0.19247E-04 -0.45007E-04 2067 0.281E-02 0.418E-02
DAV: 5 -0.242950701711E+04 0.18924E-04 -0.25407E-04 2076 0.158E-02 0.243E-02
DAV: 6 -0.242950701271E+04 0.44000E-05 -0.45781E-05 1257 0.669E-03
456 F= -.24295070E+04 E0= -.24295915E+04 d E =-.733324E-03
trial-energy change: -0.000733 1 .order -0.000721 -0.001367 -0.000075
step: 0.6611(harm= 0.6611) dis= 0.00255 next Energy= -2429.507002 (dE=-0.723E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950700799E+04 0.91207E-05 -0.25009E-03 1734 0.607E-02 0.185E-02
DAV: 2 -0.242950701432E+04 -0.63283E-05 -0.84912E-05 1941 0.101E-02
457 F= -.24295070E+04 E0= -.24295915E+04 d E =-.734932E-03
curvature: -4.02 expect dE=-0.874E-02 dE for cont linesearch -0.329E-06
trial: gam= 0.99440 g(F)= 0.217E-02 g(S)= 0.000E+00 ort = 0.467E-04 (trialstep = 0.589E+00)
search vector abs. value= 0.286E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950666841E+04 0.33958E-03 -0.67985E-01 1704 0.998E-01 0.202E-01
DAV: 2 -0.242950791693E+04 -0.12485E-02 -0.14957E-02 1995 0.135E-01 0.116E-01
DAV: 3 -0.242950784050E+04 0.76425E-04 -0.10592E-03 2121 0.327E-02 0.911E-02
DAV: 4 -0.242950777419E+04 0.66310E-04 -0.83935E-04 2229 0.250E-02 0.673E-02
DAV: 5 -0.242950777104E+04 0.31511E-05 -0.69367E-04 2193 0.239E-02 0.541E-02
DAV: 6 -0.242950773554E+04 0.35501E-04 -0.30840E-04 2076 0.143E-02 0.145E-02
DAV: 7 -0.242950773665E+04 -0.11122E-05 -0.28585E-05 1392 0.630E-03
458 F= -.24295077E+04 E0= -.24295920E+04 d E =-.722337E-03
trial-energy change: -0.000722 1 .order -0.000718 -0.001306 -0.000130
step: 0.6538(harm= 0.6538) dis= 0.00250 next Energy= -2429.507740 (dE=-0.725E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950772700E+04 0.85427E-05 -0.84304E-03 1716 0.111E-01 0.247E-02
DAV: 2 -0.242950774523E+04 -0.18237E-04 -0.21050E-04 1995 0.159E-02 0.140E-02
DAV: 3 -0.242950774450E+04 0.73791E-06 -0.21656E-05 1104 0.456E-03
459 F= -.24295077E+04 E0= -.24295920E+04 d E =-.730180E-03
curvature: -4.21 expect dE=-0.895E-02 dE for cont linesearch -0.105E-05
trial: gam= 0.96158 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.845E-04 (trialstep = 0.599E+00)
search vector abs. value= 0.287E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950744758E+04 0.29765E-03 -0.69899E-01 1704 0.101E+00 0.207E-01
DAV: 2 -0.242950876098E+04 -0.13134E-02 -0.16288E-02 1986 0.139E-01 0.135E-01
DAV: 3 -0.242950862391E+04 0.13708E-03 -0.23203E-03 2094 0.403E-02 0.964E-02
DAV: 4 -0.242950850359E+04 0.12032E-03 -0.64033E-04 2076 0.233E-02 0.508E-02
DAV: 5 -0.242950850065E+04 0.29356E-05 -0.31192E-04 2040 0.210E-02 0.314E-02
DAV: 6 -0.242950849265E+04 0.80030E-05 -0.12945E-04 1914 0.103E-02 0.158E-02
DAV: 7 -0.242950849029E+04 0.23631E-05 -0.16076E-05 1059 0.526E-03
460 F= -.24295085E+04 E0= -.24295930E+04 d E =-.745789E-03
trial-energy change: -0.000746 1 .order -0.000764 -0.001321 -0.000208
step: 0.7104(harm= 0.7104) dis= 0.00256 next Energy= -2429.508528 (dE=-0.784E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950846797E+04 0.24682E-04 -0.24383E-02 1716 0.189E-01 0.404E-02
DAV: 2 -0.242950851872E+04 -0.50749E-04 -0.62995E-04 1995 0.270E-02 0.270E-02
DAV: 3 -0.242950851199E+04 0.67217E-05 -0.10009E-04 1428 0.835E-03 0.184E-02
DAV: 4 -0.242950850777E+04 0.42273E-05 -0.25030E-05 1104 0.481E-03
461 F= -.24295085E+04 E0= -.24295930E+04 d E =-.763269E-03
curvature: -4.62 expect dE=-0.105E-01 dE for cont linesearch -0.660E-06
trial: gam= 1.05217 g(F)= 0.228E-02 g(S)= 0.000E+00 ort = 0.640E-04 (trialstep = 0.522E+00)
search vector abs. value= 0.342E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950823320E+04 0.27880E-03 -0.63287E-01 1704 0.963E-01 0.198E-01
DAV: 2 -0.242950941638E+04 -0.11832E-02 -0.14510E-02 1950 0.132E-01 0.125E-01
DAV: 3 -0.242950935322E+04 0.63156E-04 -0.23573E-03 2337 0.373E-02 0.110E-01
DAV: 4 -0.242950922997E+04 0.12325E-03 -0.10416E-03 2337 0.247E-02 0.599E-02
DAV: 5 -0.242950924873E+04 -0.18763E-04 -0.54619E-04 2130 0.229E-02 0.523E-02
DAV: 6 -0.242950920733E+04 0.41399E-04 -0.27784E-04 2067 0.145E-02 0.124E-02
DAV: 7 -0.242950920803E+04 -0.69712E-06 -0.20101E-05 1302 0.558E-03
462 F= -.24295092E+04 E0= -.24295939E+04 d E =-.700265E-03
trial-energy change: -0.000700 1 .order -0.000707 -0.001223 -0.000191
step: 0.6178(harm= 0.6178) dis= 0.00252 next Energy= -2429.509232 (dE=-0.724E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950918909E+04 0.18247E-04 -0.21797E-02 1716 0.179E-01 0.381E-02
DAV: 2 -0.242950923324E+04 -0.44149E-04 -0.52515E-04 1968 0.251E-02 0.233E-02
DAV: 3 -0.242950923099E+04 0.22422E-05 -0.75365E-05 1428 0.713E-03
463 F= -.24295092E+04 E0= -.24295939E+04 d E =-.723227E-03
curvature: -4.50 expect dE=-0.932E-02 dE for cont linesearch -0.363E-05
trial: gam= 0.85672 g(F)= 0.207E-02 g(S)= 0.000E+00 ort = 0.166E-03 (trialstep = 0.541E+00)
search vector abs. value= 0.275E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950911287E+04 0.12037E-03 -0.54521E-01 1704 0.893E-01 0.184E-01
DAV: 2 -0.242951006837E+04 -0.95550E-03 -0.11535E-02 1968 0.119E-01 0.102E-01
DAV: 3 -0.242950999902E+04 0.69348E-04 -0.57617E-04 2139 0.254E-02 0.795E-02
DAV: 4 -0.242950998048E+04 0.18540E-04 -0.78105E-04 2328 0.228E-02 0.710E-02
DAV: 5 -0.242950993661E+04 0.43873E-04 -0.47258E-04 2184 0.201E-02 0.233E-02
DAV: 6 -0.242950993414E+04 0.24706E-05 -0.98441E-05 1797 0.961E-03
464 F= -.24295099E+04 E0= -.24295944E+04 d E =-.703143E-03
trial-energy change: -0.000703 1 .order -0.000716 -0.001195 -0.000236
step: 0.6736(harm= 0.6736) dis= 0.00248 next Energy= -2429.509976 (dE=-0.745E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950990975E+04 0.26857E-04 -0.33123E-02 1716 0.220E-01 0.485E-02
DAV: 2 -0.242950997525E+04 -0.65497E-04 -0.76591E-04 1986 0.307E-02 0.259E-02
DAV: 3 -0.242950997414E+04 0.11077E-05 -0.68616E-05 1455 0.780E-03
465 F= -.24295100E+04 E0= -.24295944E+04 d E =-.743146E-03
curvature: -4.18 expect dE=-0.891E-02 dE for cont linesearch -0.535E-05
trial: gam= 0.98516 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.534E+00)
search vector abs. value= 0.291E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242950988849E+04 0.86760E-04 -0.54502E-01 1704 0.894E-01 0.192E-01
DAV: 2 -0.242951088050E+04 -0.99201E-03 -0.12749E-02 1995 0.124E-01 0.123E-01
DAV: 3 -0.242951075902E+04 0.12148E-03 -0.17318E-03 2130 0.369E-02 0.888E-02
DAV: 4 -0.242951066660E+04 0.92424E-04 -0.61443E-04 2103 0.231E-02 0.475E-02
DAV: 5 -0.242951065969E+04 0.69090E-05 -0.27457E-04 2049 0.185E-02 0.216E-02
DAV: 6 -0.242951065716E+04 0.25317E-05 -0.76789E-05 1554 0.855E-03
466 F= -.24295107E+04 E0= -.24295950E+04 d E =-.683017E-03
trial-energy change: -0.000683 1 .order -0.000687 -0.001237 -0.000137
step: 0.6012(harm= 0.6012) dis= 0.00218 next Energy= -2429.510670 (dE=-0.696E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951065266E+04 0.70294E-05 -0.86515E-03 1716 0.113E-01 0.283E-02
DAV: 2 -0.242951067153E+04 -0.18876E-04 -0.24411E-04 2013 0.171E-02 0.170E-02
DAV: 3 -0.242951066978E+04 0.17554E-05 -0.47171E-05 1230 0.598E-03
467 F= -.24295107E+04 E0= -.24295951E+04 d E =-.695639E-03
curvature: -3.78 expect dE=-0.676E-02 dE for cont linesearch -0.400E-05
trial: gam= 0.78779 g(F)= 0.179E-02 g(S)= 0.000E+00 ort = 0.176E-03 (trialstep = 0.548E+00)
search vector abs. value= 0.202E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951068349E+04 -0.11961E-04 -0.39085E-01 1704 0.756E-01 0.162E-01
DAV: 2 -0.242951137404E+04 -0.69055E-03 -0.85788E-03 1968 0.102E-01 0.926E-02
DAV: 3 -0.242951132028E+04 0.53761E-04 -0.79176E-04 2202 0.266E-02 0.727E-02
DAV: 4 -0.242951127708E+04 0.43203E-04 -0.62500E-04 2247 0.204E-02 0.503E-02
DAV: 5 -0.242951127689E+04 0.18674E-06 -0.37622E-04 2166 0.179E-02 0.399E-02
DAV: 6 -0.242951125564E+04 0.21252E-04 -0.13683E-04 1707 0.105E-02 0.111E-02
DAV: 7 -0.242951125577E+04 -0.12870E-06 -0.16174E-05 1158 0.517E-03
468 F= -.24295113E+04 E0= -.24295958E+04 d E =-.585988E-03
trial-energy change: -0.000586 1 .order -0.000597 -0.001054 -0.000140
step: 0.6317(harm= 0.6317) dis= 0.00205 next Energy= -2429.511277 (dE=-0.608E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951125082E+04 0.48154E-05 -0.92348E-03 1716 0.116E-01 0.262E-02
DAV: 2 -0.242951126864E+04 -0.17815E-04 -0.21963E-04 2004 0.162E-02 0.149E-02
DAV: 3 -0.242951126716E+04 0.14782E-05 -0.25838E-05 1131 0.467E-03
469 F= -.24295113E+04 E0= -.24295959E+04 d E =-.597381E-03
curvature: -3.31 expect dE=-0.610E-02 dE for cont linesearch -0.614E-06
trial: gam= 1.03981 g(F)= 0.184E-02 g(S)= 0.000E+00 ort = 0.611E-04 (trialstep = 0.479E+00)
search vector abs. value= 0.238E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951133232E+04 -0.63683E-04 -0.36671E-01 1704 0.731E-01 0.149E-01
DAV: 2 -0.242951195634E+04 -0.62402E-03 -0.77035E-03 1977 0.976E-02 0.844E-02
DAV: 3 -0.242951190571E+04 0.50630E-04 -0.49179E-04 2175 0.225E-02 0.638E-02
DAV: 4 -0.242951188973E+04 0.15984E-04 -0.58757E-04 2283 0.196E-02 0.567E-02
DAV: 5 -0.242951187103E+04 0.18700E-04 -0.36214E-04 2139 0.169E-02 0.287E-02
DAV: 6 -0.242951186161E+04 0.94245E-05 -0.10135E-04 1644 0.934E-03 0.105E-02
DAV: 7 -0.242951186099E+04 0.61809E-06 -0.11505E-05 1041 0.435E-03
470 F= -.24295119E+04 E0= -.24295964E+04 d E =-.593828E-03
trial-energy change: -0.000594 1 .order -0.000599 -0.000914 -0.000284
step: 0.6950(harm= 0.6950) dis= 0.00254 next Energy= -2429.511930 (dE=-0.663E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951180987E+04 0.51736E-04 -0.74977E-02 1704 0.331E-01 0.677E-02
DAV: 2 -0.242951194439E+04 -0.13452E-03 -0.16110E-03 1977 0.446E-02 0.365E-02
DAV: 3 -0.242951193262E+04 0.11772E-04 -0.60398E-05 1653 0.932E-03 0.244E-02
DAV: 4 -0.242951193099E+04 0.16353E-05 -0.87851E-05 1383 0.897E-03
471 F= -.24295119E+04 E0= -.24295965E+04 d E =-.663827E-03
curvature: -4.33 expect dE=-0.914E-02 dE for cont linesearch -0.286E-05
trial: gam= 1.07023 g(F)= 0.211E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.419E+00)
search vector abs. value= 0.296E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951201631E+04 -0.83691E-04 -0.34821E-01 1704 0.713E-01 0.146E-01
DAV: 2 -0.242951262005E+04 -0.60374E-03 -0.72840E-03 1968 0.951E-02 0.815E-02
DAV: 3 -0.242951259548E+04 0.24570E-04 -0.66338E-04 2229 0.236E-02 0.751E-02
DAV: 4 -0.242951254949E+04 0.45991E-04 -0.53912E-04 2247 0.180E-02 0.474E-02
DAV: 5 -0.242951253401E+04 0.15480E-04 -0.19284E-04 2013 0.152E-02 0.142E-02
DAV: 6 -0.242951253367E+04 0.34102E-06 -0.49656E-05 1500 0.761E-03
472 F= -.24295125E+04 E0= -.24295970E+04 d E =-.602684E-03
trial-energy change: -0.000603 1 .order -0.000615 -0.000941 -0.000288
step: 0.6039(harm= 0.6039) dis= 0.00252 next Energy= -2429.512609 (dE=-0.678E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951250068E+04 0.33330E-04 -0.68179E-02 1716 0.316E-01 0.665E-02
DAV: 2 -0.242951262448E+04 -0.12379E-03 -0.14761E-03 1977 0.429E-02 0.344E-02
DAV: 3 -0.242951261536E+04 0.91208E-05 -0.58299E-05 1617 0.926E-03
473 F= -.24295126E+04 E0= -.24295970E+04 d E =-.684369E-03
curvature: -3.98 expect dE=-0.771E-02 dE for cont linesearch -0.873E-05
trial: gam= 0.79715 g(F)= 0.194E-02 g(S)= 0.000E+00 ort = 0.255E-03 (trialstep = 0.456E+00)
search vector abs. value= 0.211E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951279562E+04 -0.17114E-03 -0.28724E-01 1704 0.647E-01 0.144E-01
DAV: 2 -0.242951329619E+04 -0.50057E-03 -0.62219E-03 1977 0.870E-02 0.825E-02
DAV: 3 -0.242951326213E+04 0.34059E-04 -0.61051E-04 2139 0.233E-02 0.666E-02
DAV: 4 -0.242951322166E+04 0.40463E-04 -0.47365E-04 2148 0.188E-02 0.461E-02
DAV: 5 -0.242951322055E+04 0.11103E-05 -0.31462E-04 2085 0.158E-02 0.358E-02
DAV: 6 -0.242951320358E+04 0.16970E-04 -0.13531E-04 1599 0.954E-03 0.928E-03
DAV: 7 -0.242951320386E+04 -0.28074E-06 -0.13241E-05 1122 0.456E-03
474 F= -.24295132E+04 E0= -.24295977E+04 d E =-.588508E-03
trial-energy change: -0.000589 1 .order -0.000608 -0.000976 -0.000240
step: 0.6049(harm= 0.6049) dis= 0.00222 next Energy= -2429.513263 (dE=-0.647E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951319519E+04 0.83878E-05 -0.30755E-02 1716 0.212E-01 0.467E-02
DAV: 2 -0.242951325398E+04 -0.58788E-04 -0.71085E-04 2004 0.292E-02 0.271E-02
DAV: 3 -0.242951325034E+04 0.36415E-05 -0.97132E-05 1428 0.867E-03
475 F= -.24295133E+04 E0= -.24295977E+04 d E =-.634986E-03
curvature: -2.99 expect dE=-0.492E-02 dE for cont linesearch -0.310E-05
trial: gam= 0.88610 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.148E-03 (trialstep = 0.486E+00)
search vector abs. value= 0.185E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951337220E+04 -0.11822E-03 -0.29134E-01 1704 0.650E-01 0.141E-01
DAV: 2 -0.242951389821E+04 -0.52601E-03 -0.69709E-03 1995 0.908E-02 0.977E-02
DAV: 3 -0.242951382191E+04 0.76294E-04 -0.12925E-03 2193 0.291E-02 0.713E-02
DAV: 4 -0.242951376404E+04 0.57875E-04 -0.41034E-04 2148 0.175E-02 0.395E-02
DAV: 5 -0.242951378128E+04 -0.17236E-04 -0.35920E-04 2139 0.170E-02 0.459E-02
DAV: 6 -0.242951375306E+04 0.28215E-04 -0.16244E-04 1671 0.106E-02 0.974E-03
DAV: 7 -0.242951375465E+04 -0.15884E-05 -0.16348E-05 1167 0.453E-03
476 F= -.24295138E+04 E0= -.24295982E+04 d E =-.504308E-03
trial-energy change: -0.000504 1 .order -0.000530 -0.000864 -0.000196
step: 0.6288(harm= 0.6288) dis= 0.00230 next Energy= -2429.513809 (dE=-0.559E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951374712E+04 0.59385E-05 -0.25421E-02 1716 0.192E-01 0.417E-02
DAV: 2 -0.242951379805E+04 -0.50930E-04 -0.65266E-04 2004 0.277E-02 0.298E-02
DAV: 3 -0.242951379019E+04 0.78648E-05 -0.12839E-04 1518 0.911E-03 0.211E-02
DAV: 4 -0.242951378521E+04 0.49746E-05 -0.35864E-05 1095 0.541E-03
477 F= -.24295138E+04 E0= -.24295983E+04 d E =-.534872E-03
curvature: -3.27 expect dE=-0.587E-02 dE for cont linesearch -0.229E-05
trial: gam= 0.97224 g(F)= 0.179E-02 g(S)= 0.000E+00 ort = 0.114E-03 (trialstep = 0.488E+00)
search vector abs. value= 0.195E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951385040E+04 -0.60213E-04 -0.32272E-01 1704 0.684E-01 0.146E-01
DAV: 2 -0.242951440280E+04 -0.55240E-03 -0.68467E-03 1977 0.920E-02 0.792E-02
DAV: 3 -0.242951435565E+04 0.47158E-04 -0.43894E-04 2157 0.213E-02 0.607E-02
DAV: 4 -0.242951433550E+04 0.20150E-04 -0.48058E-04 2265 0.174E-02 0.500E-02
DAV: 5 -0.242951432261E+04 0.12887E-04 -0.31709E-04 2121 0.157E-02 0.295E-02
DAV: 6 -0.242951431188E+04 0.10728E-04 -0.10362E-04 1581 0.879E-03 0.995E-03
DAV: 7 -0.242951431149E+04 0.38810E-06 -0.11220E-05 1086 0.423E-03
478 F= -.24295143E+04 E0= -.24295986E+04 d E =-.526280E-03
trial-energy change: -0.000526 1 .order -0.000535 -0.000929 -0.000140
step: 0.5749(harm= 0.5749) dis= 0.00227 next Energy= -2429.514332 (dE=-0.547E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951430793E+04 0.39503E-05 -0.10316E-02 1716 0.123E-01 0.275E-02
DAV: 2 -0.242951432778E+04 -0.19852E-04 -0.23829E-04 2004 0.171E-02 0.150E-02
DAV: 3 -0.242951432639E+04 0.13928E-05 -0.20794E-05 1158 0.471E-03
479 F= -.24295143E+04 E0= -.24295986E+04 d E =-.541177E-03
curvature: -2.95 expect dE=-0.478E-02 dE for cont linesearch -0.131E-05
trial: gam= 0.86091 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.930E-04 (trialstep = 0.505E+00)
search vector abs. value= 0.162E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951442592E+04 -0.98142E-04 -0.28177E-01 1704 0.640E-01 0.138E-01
DAV: 2 -0.242951491505E+04 -0.48913E-03 -0.60184E-03 1986 0.863E-02 0.773E-02
DAV: 3 -0.242951488956E+04 0.25496E-04 -0.54133E-04 2274 0.226E-02 0.713E-02
DAV: 4 -0.242951484842E+04 0.41136E-04 -0.53388E-04 2283 0.174E-02 0.459E-02
DAV: 5 -0.242951483232E+04 0.16097E-04 -0.18451E-04 2004 0.147E-02 0.149E-02
DAV: 6 -0.242951483140E+04 0.92384E-06 -0.52312E-05 1500 0.732E-03
480 F= -.24295148E+04 E0= -.24295991E+04 d E =-.505008E-03
trial-energy change: -0.000505 1 .order -0.000502 -0.000860 -0.000145
step: 0.6075(harm= 0.6075) dis= 0.00225 next Energy= -2429.514843 (dE=-0.517E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951482994E+04 0.23786E-05 -0.11614E-02 1716 0.130E-01 0.305E-02
DAV: 2 -0.242951485315E+04 -0.23206E-04 -0.27823E-04 2004 0.186E-02 0.173E-02
DAV: 3 -0.242951485301E+04 0.14315E-06 -0.42419E-05 1212 0.593E-03
481 F= -.24295149E+04 E0= -.24295992E+04 d E =-.526616E-03
curvature: -2.90 expect dE=-0.454E-02 dE for cont linesearch -0.333E-05
trial: gam= 0.88892 g(F)= 0.156E-02 g(S)= 0.000E+00 ort = 0.137E-03 (trialstep = 0.526E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951495895E+04 -0.10581E-03 -0.27278E-01 1704 0.630E-01 0.142E-01
DAV: 2 -0.242951542892E+04 -0.46996E-03 -0.58482E-03 2004 0.854E-02 0.765E-02
DAV: 3 -0.242951539873E+04 0.30184E-04 -0.47047E-04 2229 0.218E-02 0.684E-02
DAV: 4 -0.242951536527E+04 0.33465E-04 -0.52407E-04 2265 0.174E-02 0.478E-02
DAV: 5 -0.242951534715E+04 0.18116E-04 -0.20587E-04 2049 0.147E-02 0.149E-02
DAV: 6 -0.242951534650E+04 0.65593E-06 -0.49373E-05 1464 0.707E-03
482 F= -.24295153E+04 E0= -.24295998E+04 d E =-.493492E-03
trial-energy change: -0.000493 1 .order -0.000492 -0.000887 -0.000097
step: 0.5908(harm= 0.5908) dis= 0.00203 next Energy= -2429.515351 (dE=-0.498E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951534651E+04 0.64724E-06 -0.42253E-03 1716 0.786E-02 0.209E-02
DAV: 2 -0.242951535558E+04 -0.90772E-05 -0.10925E-04 2004 0.117E-02 0.111E-02
DAV: 3 -0.242951535562E+04 -0.38490E-07 -0.17561E-05 1005 0.381E-03
483 F= -.24295154E+04 E0= -.24295998E+04 d E =-.502616E-03
curvature: -2.57 expect dE=-0.365E-02 dE for cont linesearch -0.164E-05
trial: gam= 0.91191 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.966E-04 (trialstep = 0.539E+00)
search vector abs. value= 0.138E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951545856E+04 -0.10297E-03 -0.26613E-01 1704 0.620E-01 0.132E-01
DAV: 2 -0.242951591775E+04 -0.45920E-03 -0.57186E-03 2004 0.837E-02 0.757E-02
DAV: 3 -0.242951589209E+04 0.25665E-04 -0.61482E-04 2193 0.231E-02 0.668E-02
DAV: 4 -0.242951584908E+04 0.43011E-04 -0.43341E-04 2202 0.174E-02 0.417E-02
DAV: 5 -0.242951584743E+04 0.16459E-05 -0.25419E-04 2058 0.147E-02 0.286E-02
DAV: 6 -0.242951583576E+04 0.11671E-04 -0.10544E-04 1536 0.853E-03 0.897E-03
DAV: 7 -0.242951583553E+04 0.22666E-06 -0.10033E-05 1041 0.422E-03
484 F= -.24295158E+04 E0= -.24296002E+04 d E =-.479911E-03
trial-energy change: -0.000480 1 .order -0.000487 -0.000815 -0.000158
step: 0.6686(harm= 0.6686) dis= 0.00226 next Energy= -2429.515861 (dE=-0.506E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951583009E+04 0.56664E-05 -0.15507E-02 1716 0.150E-01 0.324E-02
DAV: 2 -0.242951585863E+04 -0.28538E-04 -0.34519E-04 2004 0.206E-02 0.178E-02
DAV: 3 -0.242951585654E+04 0.20951E-05 -0.27039E-05 1230 0.541E-03
485 F= -.24295159E+04 E0= -.24296002E+04 d E =-.500914E-03
curvature: -3.05 expect dE=-0.525E-02 dE for cont linesearch -0.111E-05
trial: gam= 1.15844 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.710E-04 (trialstep = 0.382E+00)
search vector abs. value= 0.204E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951604337E+04 -0.18474E-03 -0.20502E-01 1704 0.546E-01 0.120E-01
DAV: 2 -0.242951641566E+04 -0.37229E-03 -0.47268E-03 1995 0.754E-02 0.808E-02
DAV: 3 -0.242951637911E+04 0.36544E-04 -0.93201E-04 2238 0.257E-02 0.690E-02
DAV: 4 -0.242951632484E+04 0.54272E-04 -0.34958E-04 2058 0.159E-02 0.358E-02
DAV: 5 -0.242951633008E+04 -0.52371E-05 -0.24357E-04 2058 0.141E-02 0.320E-02
DAV: 6 -0.242951631611E+04 0.13966E-04 -0.10839E-04 1545 0.858E-03 0.743E-03
DAV: 7 -0.242951631670E+04 -0.58755E-06 -0.90344E-06 1041 0.363E-03
486 F= -.24295163E+04 E0= -.24296005E+04 d E =-.460164E-03
trial-energy change: -0.000460 1 .order -0.000474 -0.000690 -0.000259
step: 0.6121(harm= 0.6121) dis= 0.00260 next Energy= -2429.516409 (dE=-0.553E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951629406E+04 0.22057E-04 -0.74829E-02 1704 0.330E-01 0.724E-02
DAV: 2 -0.242951644303E+04 -0.14897E-03 -0.18441E-03 1995 0.468E-02 0.530E-02
DAV: 3 -0.242951642258E+04 0.20449E-04 -0.41909E-04 2112 0.168E-02 0.420E-02
DAV: 4 -0.242951640245E+04 0.20134E-04 -0.12070E-04 1437 0.942E-03 0.206E-02
DAV: 5 -0.242951640346E+04 -0.10173E-05 -0.76832E-05 1401 0.839E-03
487 F= -.24295164E+04 E0= -.24296006E+04 d E =-.546928E-03
curvature: -3.45 expect dE=-0.623E-02 dE for cont linesearch -0.295E-06
trial: gam= 0.96794 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.417E-04 (trialstep = 0.416E+00)
search vector abs. value= 0.210E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951651340E+04 -0.11095E-03 -0.24995E-01 1704 0.604E-01 0.131E-01
DAV: 2 -0.242951696433E+04 -0.45094E-03 -0.54434E-03 1977 0.816E-02 0.725E-02
DAV: 3 -0.242951695146E+04 0.12870E-04 -0.64920E-04 2274 0.218E-02 0.716E-02
DAV: 4 -0.242951690065E+04 0.50815E-04 -0.42142E-04 2022 0.157E-02 0.379E-02
DAV: 5 -0.242951689379E+04 0.68603E-05 -0.15400E-04 1986 0.138E-02 0.146E-02
DAV: 6 -0.242951689174E+04 0.20476E-05 -0.52102E-05 1401 0.689E-03
488 F= -.24295169E+04 E0= -.24296011E+04 d E =-.488276E-03
trial-energy change: -0.000488 1 .order -0.000481 -0.000767 -0.000196
step: 0.5583(harm= 0.5583) dis= 0.00239 next Energy= -2429.516918 (dE=-0.515E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951688393E+04 0.98604E-05 -0.29678E-02 1716 0.208E-01 0.474E-02
DAV: 2 -0.242951694126E+04 -0.57334E-04 -0.68325E-04 1995 0.289E-02 0.257E-02
DAV: 3 -0.242951694030E+04 0.95846E-06 -0.86210E-05 1509 0.813E-03
489 F= -.24295169E+04 E0= -.24296011E+04 d E =-.536838E-03
curvature: -3.17 expect dE=-0.472E-02 dE for cont linesearch -0.477E-05
trial: gam= 0.75785 g(F)= 0.149E-02 g(S)= 0.000E+00 ort = 0.177E-03 (trialstep = 0.444E+00)
search vector abs. value= 0.138E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951711790E+04 -0.17664E-03 -0.18032E-01 1704 0.512E-01 0.116E-01
DAV: 2 -0.242951742599E+04 -0.30809E-03 -0.39141E-03 2013 0.698E-02 0.638E-02
DAV: 3 -0.242951739514E+04 0.30848E-04 -0.25775E-04 2112 0.166E-02 0.460E-02
DAV: 4 -0.242951738583E+04 0.93094E-05 -0.28047E-04 2022 0.143E-02 0.394E-02
DAV: 5 -0.242951737723E+04 0.86046E-05 -0.20782E-04 2058 0.122E-02 0.246E-02
DAV: 6 -0.242951737000E+04 0.72281E-05 -0.72303E-05 1311 0.688E-03
490 F= -.24295174E+04 E0= -.24296016E+04 d E =-.429700E-03
trial-energy change: -0.000430 1 .order -0.000447 -0.000720 -0.000174
step: 0.5858(harm= 0.5858) dis= 0.00195 next Energy= -2429.517415 (dE=-0.474E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951736819E+04 0.90393E-05 -0.18419E-02 1716 0.164E-01 0.378E-02
DAV: 2 -0.242951740432E+04 -0.36131E-04 -0.43446E-04 2022 0.233E-02 0.204E-02
DAV: 3 -0.242951740263E+04 0.16937E-05 -0.40697E-05 1320 0.638E-03
491 F= -.24295174E+04 E0= -.24296016E+04 d E =-.462326E-03
curvature: -2.50 expect dE=-0.335E-02 dE for cont linesearch -0.173E-05
trial: gam= 0.89506 g(F)= 0.134E-02 g(S)= 0.000E+00 ort = 0.979E-04 (trialstep = 0.473E+00)
search vector abs. value= 0.126E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951755864E+04 -0.15431E-03 -0.18481E-01 1704 0.518E-01 0.114E-01
DAV: 2 -0.242951786923E+04 -0.31059E-03 -0.39183E-03 2004 0.697E-02 0.626E-02
DAV: 3 -0.242951783880E+04 0.30433E-04 -0.25022E-04 2103 0.167E-02 0.453E-02
DAV: 4 -0.242951782966E+04 0.91390E-05 -0.29545E-04 1959 0.145E-02 0.381E-02
DAV: 5 -0.242951781899E+04 0.10667E-04 -0.17656E-04 2022 0.125E-02 0.222E-02
DAV: 6 -0.242951781382E+04 0.51680E-05 -0.58026E-05 1365 0.648E-03
492 F= -.24295178E+04 E0= -.24296019E+04 d E =-.411193E-03
trial-energy change: -0.000411 1 .order -0.000423 -0.000675 -0.000171
step: 0.6331(harm= 0.6331) dis= 0.00196 next Energy= -2429.517855 (dE=-0.452E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951781127E+04 0.77153E-05 -0.21475E-02 1716 0.177E-01 0.404E-02
DAV: 2 -0.242951785167E+04 -0.40398E-04 -0.48857E-04 2013 0.246E-02 0.206E-02
DAV: 3 -0.242951784856E+04 0.31113E-05 -0.31399E-05 1284 0.589E-03
493 F= -.24295178E+04 E0= -.24296018E+04 d E =-.445933E-03
curvature: -2.79 expect dE=-0.406E-02 dE for cont linesearch -0.223E-05
trial: gam= 1.01465 g(F)= 0.146E-02 g(S)= 0.000E+00 ort = 0.100E-03 (trialstep = 0.434E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951799282E+04 -0.14115E-03 -0.19237E-01 1704 0.530E-01 0.122E-01
DAV: 2 -0.242951834799E+04 -0.35517E-03 -0.44738E-03 2004 0.738E-02 0.785E-02
DAV: 3 -0.242951831416E+04 0.33827E-04 -0.84356E-04 2184 0.256E-02 0.665E-02
DAV: 4 -0.242951826038E+04 0.53783E-04 -0.35734E-04 2094 0.161E-02 0.363E-02
DAV: 5 -0.242951826441E+04 -0.40371E-05 -0.26123E-04 2031 0.133E-02 0.333E-02
DAV: 6 -0.242951824950E+04 0.14918E-04 -0.10482E-04 1509 0.904E-03 0.707E-03
DAV: 7 -0.242951825038E+04 -0.88046E-06 -0.11309E-05 1077 0.397E-03
494 F= -.24295183E+04 E0= -.24296023E+04 d E =-.401817E-03
trial-energy change: -0.000402 1 .order -0.000416 -0.000677 -0.000156
step: 0.5644(harm= 0.5644) dis= 0.00187 next Energy= -2429.518288 (dE=-0.440E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951824717E+04 0.23223E-05 -0.17318E-02 1716 0.159E-01 0.373E-02
DAV: 2 -0.242951828194E+04 -0.34763E-04 -0.43733E-04 2022 0.227E-02 0.232E-02
DAV: 3 -0.242951827731E+04 0.46256E-05 -0.79986E-05 1401 0.779E-03
495 F= -.24295183E+04 E0= -.24296023E+04 d E =-.428751E-03
curvature: -2.64 expect dE=-0.352E-02 dE for cont linesearch -0.256E-05
trial: gam= 0.83050 g(F)= 0.133E-02 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.460E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951842864E+04 -0.14670E-03 -0.17249E-01 1704 0.502E-01 0.123E-01
DAV: 2 -0.242951877931E+04 -0.35067E-03 -0.46310E-03 2022 0.746E-02 0.920E-02
DAV: 3 -0.242951869371E+04 0.85597E-04 -0.12125E-03 2148 0.289E-02 0.625E-02
DAV: 4 -0.242951864876E+04 0.44947E-04 -0.30638E-04 2022 0.154E-02 0.373E-02
DAV: 5 -0.242951864635E+04 0.24161E-05 -0.24077E-04 1869 0.128E-02 0.317E-02
DAV: 6 -0.242951863477E+04 0.11578E-04 -0.86140E-05 1509 0.855E-03 0.681E-03
DAV: 7 -0.242951863546E+04 -0.69250E-06 -0.11114E-05 1086 0.409E-03
496 F= -.24295186E+04 E0= -.24296029E+04 d E =-.358150E-03
trial-energy change: -0.000358 1 .order -0.000382 -0.000659 -0.000105
step: 0.5477(harm= 0.5477) dis= 0.00163 next Energy= -2429.518669 (dE=-0.392E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951863609E+04 -0.13199E-05 -0.62429E-03 1716 0.957E-02 0.245E-02
DAV: 2 -0.242951865127E+04 -0.15183E-04 -0.19703E-04 2058 0.151E-02 0.198E-02
DAV: 3 -0.242951864624E+04 0.50272E-05 -0.56484E-05 1293 0.628E-03
497 F= -.24295186E+04 E0= -.24296030E+04 d E =-.368933E-03
curvature: -2.22 expect dE=-0.268E-02 dE for cont linesearch -0.766E-06
trial: gam= 0.84841 g(F)= 0.121E-02 g(S)= 0.000E+00 ort = 0.632E-04 (trialstep = 0.478E+00)
search vector abs. value= 0.966E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951877908E+04 -0.12781E-03 -0.14789E-01 1704 0.464E-01 0.108E-01
DAV: 2 -0.242951904184E+04 -0.26276E-03 -0.33515E-03 2022 0.646E-02 0.610E-02
DAV: 3 -0.242951902496E+04 0.16885E-04 -0.41842E-04 2202 0.192E-02 0.540E-02
DAV: 4 -0.242951899447E+04 0.30486E-04 -0.26774E-04 1878 0.136E-02 0.329E-02
DAV: 5 -0.242951899387E+04 0.60102E-06 -0.17282E-04 1959 0.122E-02 0.244E-02
DAV: 6 -0.242951898540E+04 0.84737E-05 -0.74992E-05 1392 0.775E-03
498 F= -.24295190E+04 E0= -.24296033E+04 d E =-.339153E-03
trial-energy change: -0.000339 1 .order -0.000349 -0.000602 -0.000095
step: 0.5678(harm= 0.5678) dis= 0.00152 next Energy= -2429.519004 (dE=-0.358E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951898424E+04 0.96305E-05 -0.52570E-03 1716 0.877E-02 0.228E-02
DAV: 2 -0.242951899511E+04 -0.10872E-04 -0.13874E-04 2031 0.130E-02 0.122E-02
DAV: 3 -0.242951899466E+04 0.45309E-06 -0.23830E-05 1086 0.433E-03
499 F= -.24295190E+04 E0= -.24296033E+04 d E =-.348416E-03
curvature: -2.18 expect dE=-0.259E-02 dE for cont linesearch -0.285E-06
trial: gam= 0.92797 g(F)= 0.119E-02 g(S)= 0.000E+00 ort = 0.356E-04 (trialstep = 0.496E+00)
search vector abs. value= 0.958E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951911638E+04 -0.12127E-03 -0.16408E-01 1704 0.490E-01 0.116E-01
DAV: 2 -0.242951942658E+04 -0.31020E-03 -0.42680E-03 2022 0.709E-02 0.728E-02
DAV: 3 -0.242951937849E+04 0.48092E-04 -0.95843E-04 2112 0.241E-02 0.533E-02
DAV: 4 -0.242951933869E+04 0.39798E-04 -0.24135E-04 1950 0.146E-02 0.298E-02
DAV: 5 -0.242951934573E+04 -0.70416E-05 -0.21176E-04 2058 0.128E-02 0.360E-02
DAV: 6 -0.242951932925E+04 0.16480E-04 -0.99271E-05 1464 0.818E-03 0.730E-03
DAV: 7 -0.242951933039E+04 -0.11409E-05 -0.12207E-05 1104 0.390E-03
500 F= -.24295193E+04 E0= -.24296034E+04 d E =-.335731E-03
trial-energy change: -0.000336 1 .order -0.000343 -0.000606 -0.000080
step: 0.5709(harm= 0.5709) dis= 0.00147 next Energy= -2429.519344 (dE=-0.349E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951933018E+04 -0.93297E-06 -0.37883E-03 1734 0.746E-02 0.189E-02
DAV: 2 -0.242951933815E+04 -0.79693E-05 -0.11093E-04 2013 0.114E-02 0.118E-02
DAV: 3 -0.242951933658E+04 0.15681E-05 -0.26249E-05 1113 0.396E-03
501 F= -.24295193E+04 E0= -.24296034E+04 d E =-.341924E-03
curvature: -2.24 expect dE=-0.264E-02 dE for cont linesearch -0.444E-06
trial: gam= 0.91355 g(F)= 0.118E-02 g(S)= 0.000E+00 ort = 0.436E-04 (trialstep = 0.511E+00)
search vector abs. value= 0.926E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951945412E+04 -0.11597E-03 -0.17146E-01 1704 0.500E-01 0.123E-01
DAV: 2 -0.242951981468E+04 -0.36056E-03 -0.48814E-03 2031 0.752E-02 0.886E-02
DAV: 3 -0.242951972461E+04 0.90073E-04 -0.11951E-03 2139 0.290E-02 0.596E-02
DAV: 4 -0.242951968452E+04 0.40090E-04 -0.28511E-04 2013 0.150E-02 0.359E-02
DAV: 5 -0.242951968229E+04 0.22277E-05 -0.21313E-04 1887 0.122E-02 0.303E-02
DAV: 6 -0.242951967157E+04 0.10728E-04 -0.83282E-05 1518 0.817E-03 0.662E-03
DAV: 7 -0.242951967223E+04 -0.66205E-06 -0.10417E-05 1041 0.385E-03
502 F= -.24295197E+04 E0= -.24296038E+04 d E =-.335644E-03
trial-energy change: -0.000336 1 .order -0.000347 -0.000624 -0.000069
step: 0.5748(harm= 0.5748) dis= 0.00150 next Energy= -2429.519688 (dE=-0.351E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951967175E+04 -0.18513E-06 -0.27095E-03 1734 0.631E-02 0.166E-02
DAV: 2 -0.242951967808E+04 -0.63338E-05 -0.83280E-05 1995 0.986E-03
503 F= -.24295197E+04 E0= -.24296038E+04 d E =-.341501E-03
curvature: -2.18 expect dE=-0.258E-02 dE for cont linesearch -0.421E-06
trial: gam= 0.97117 g(F)= 0.119E-02 g(S)= 0.000E+00 ort =-0.423E-04 (trialstep = 0.493E+00)
search vector abs. value= 0.983E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951978156E+04 -0.10981E-03 -0.15893E-01 1704 0.482E-01 0.111E-01
DAV: 2 -0.242952006259E+04 -0.28103E-03 -0.36182E-03 2022 0.672E-02 0.622E-02
DAV: 3 -0.242952004006E+04 0.22523E-04 -0.39497E-04 2166 0.197E-02 0.529E-02
DAV: 4 -0.242952001133E+04 0.28738E-04 -0.25194E-04 1977 0.142E-02 0.340E-02
DAV: 5 -0.242952000889E+04 0.24420E-05 -0.18917E-04 1977 0.126E-02 0.257E-02
DAV: 6 -0.242951999928E+04 0.96047E-05 -0.77776E-05 1374 0.807E-03
504 F= -.24295200E+04 E0= -.24296043E+04 d E =-.321196E-03
trial-energy change: -0.000321 1 .order -0.000325 -0.000565 -0.000084
step: 0.5794(harm= 0.5794) dis= 0.00161 next Energy= -2429.520010 (dE=-0.332E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242951999657E+04 0.12317E-04 -0.49109E-03 1716 0.849E-02 0.217E-02
DAV: 2 -0.242952000627E+04 -0.97038E-05 -0.13046E-04 2013 0.127E-02 0.112E-02
DAV: 3 -0.242952000537E+04 0.89739E-06 -0.18340E-05 1095 0.405E-03
505 F= -.24295200E+04 E0= -.24296043E+04 d E =-.327290E-03
curvature: -2.49 expect dE=-0.308E-02 dE for cont linesearch -0.932E-07
trial: gam= 0.97786 g(F)= 0.124E-02 g(S)= 0.000E+00 ort = 0.192E-04 (trialstep = 0.470E+00)
search vector abs. value= 0.107E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952013701E+04 -0.13074E-03 -0.15446E-01 1704 0.475E-01 0.108E-01
DAV: 2 -0.242952040757E+04 -0.27056E-03 -0.34508E-03 2004 0.652E-02 0.566E-02
DAV: 3 -0.242952037969E+04 0.27876E-04 -0.27207E-04 2112 0.165E-02 0.395E-02
DAV: 4 -0.242952036617E+04 0.13523E-04 -0.23022E-04 1941 0.125E-02 0.259E-02
DAV: 5 -0.242952035990E+04 0.62729E-05 -0.93236E-05 1914 0.103E-02
506 F= -.24295204E+04 E0= -.24296046E+04 d E =-.354524E-03
trial-energy change: -0.000355 1 .order -0.000349 -0.000592 -0.000106
step: 0.5722(harm= 0.5722) dis= 0.00165 next Energy= -2429.520366 (dE=-0.360E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952036196E+04 0.42081E-05 -0.74313E-03 1716 0.104E-01 0.270E-02
DAV: 2 -0.242952037688E+04 -0.14920E-04 -0.18985E-04 2031 0.153E-02 0.152E-02
DAV: 3 -0.242952037697E+04 -0.90047E-07 -0.40210E-05 1167 0.531E-03
507 F= -.24295204E+04 E0= -.24296045E+04 d E =-.371599E-03
curvature: -2.43 expect dE=-0.278E-02 dE for cont linesearch -0.221E-05
trial: gam= 0.83801 g(F)= 0.115E-02 g(S)= 0.000E+00 ort = 0.988E-04 (trialstep = 0.490E+00)
search vector abs. value= 0.882E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952050868E+04 -0.13180E-03 -0.14591E-01 1704 0.463E-01 0.110E-01
DAV: 2 -0.242952076998E+04 -0.26130E-03 -0.34033E-03 2013 0.646E-02 0.586E-02
DAV: 3 -0.242952074449E+04 0.25492E-04 -0.38444E-04 2175 0.186E-02 0.469E-02
DAV: 4 -0.242952072331E+04 0.21176E-04 -0.26713E-04 2067 0.127E-02 0.316E-02
DAV: 5 -0.242952072242E+04 0.89132E-06 -0.16394E-04 1950 0.115E-02 0.260E-02
DAV: 6 -0.242952071297E+04 0.94477E-05 -0.75652E-05 1329 0.743E-03
508 F= -.24295207E+04 E0= -.24296048E+04 d E =-.336000E-03
trial-energy change: -0.000336 1 .order -0.000346 -0.000603 -0.000089
step: 0.5754(harm= 0.5754) dis= 0.00145 next Energy= -2429.520731 (dE=-0.354E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952071343E+04 0.89929E-05 -0.44422E-03 1716 0.810E-02 0.215E-02
DAV: 2 -0.242952072252E+04 -0.90903E-05 -0.11879E-04 2031 0.121E-02 0.111E-02
DAV: 3 -0.242952072182E+04 0.69579E-06 -0.18533E-05 1095 0.408E-03
509 F= -.24295207E+04 E0= -.24296047E+04 d E =-.344849E-03
curvature: -2.06 expect dE=-0.217E-02 dE for cont linesearch -0.486E-06
trial: gam= 0.96280 g(F)= 0.105E-02 g(S)= 0.000E+00 ort = 0.456E-04 (trialstep = 0.480E+00)
search vector abs. value= 0.931E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952082129E+04 -0.98776E-04 -0.14552E-01 1704 0.461E-01 0.108E-01
DAV: 2 -0.242952108759E+04 -0.26630E-03 -0.35128E-03 2004 0.649E-02 0.619E-02
DAV: 3 -0.242952105833E+04 0.29258E-04 -0.54808E-04 2103 0.195E-02 0.466E-02
DAV: 4 -0.242952102924E+04 0.29093E-04 -0.21248E-04 1752 0.126E-02 0.262E-02
DAV: 5 -0.242952103072E+04 -0.14777E-05 -0.11516E-04 1977 0.113E-02 0.254E-02
DAV: 6 -0.242952102299E+04 0.77236E-05 -0.59453E-05 1230 0.649E-03
510 F= -.24295210E+04 E0= -.24296053E+04 d E =-.301172E-03
trial-energy change: -0.000301 1 .order -0.000307 -0.000526 -0.000089
step: 0.5774(harm= 0.5774) dis= 0.00147 next Energy= -2429.521038 (dE=-0.316E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952102340E+04 0.73194E-05 -0.60180E-03 1716 0.939E-02 0.243E-02
DAV: 2 -0.242952103579E+04 -0.12392E-04 -0.16394E-04 2031 0.141E-02 0.131E-02
DAV: 3 -0.242952103459E+04 0.12022E-05 -0.28778E-05 1149 0.449E-03
511 F= -.24295210E+04 E0= -.24296053E+04 d E =-.312766E-03
curvature: -2.45 expect dE=-0.266E-02 dE for cont linesearch -0.141E-05
trial: gam= 0.91767 g(F)= 0.108E-02 g(S)= 0.000E+00 ort = 0.730E-04 (trialstep = 0.500E+00)
search vector abs. value= 0.906E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952114964E+04 -0.11384E-03 -0.14983E-01 1704 0.468E-01 0.111E-01
DAV: 2 -0.242952142184E+04 -0.27220E-03 -0.35457E-03 2031 0.663E-02 0.658E-02
DAV: 3 -0.242952139849E+04 0.23341E-04 -0.62955E-04 2139 0.216E-02 0.552E-02
DAV: 4 -0.242952135911E+04 0.39384E-04 -0.26925E-04 1905 0.146E-02 0.312E-02
DAV: 5 -0.242952136269E+04 -0.35833E-05 -0.18575E-04 2004 0.125E-02 0.309E-02
DAV: 6 -0.242952135023E+04 0.12463E-04 -0.90546E-05 1437 0.778E-03 0.709E-03
DAV: 7 -0.242952135069E+04 -0.45900E-06 -0.90314E-06 1041 0.368E-03
512 F= -.24295214E+04 E0= -.24296057E+04 d E =-.316101E-03
trial-energy change: -0.000316 1 .order -0.000329 -0.000576 -0.000082
step: 0.5824(harm= 0.5824) dis= 0.00146 next Energy= -2429.521370 (dE=-0.335E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952135045E+04 -0.21842E-06 -0.41479E-03 1716 0.781E-02 0.194E-02
DAV: 2 -0.242952135881E+04 -0.83606E-05 -0.10715E-04 2022 0.115E-02 0.115E-02
DAV: 3 -0.242952135778E+04 0.10254E-05 -0.20135E-05 1095 0.389E-03
513 F= -.24295214E+04 E0= -.24296058E+04 d E =-.323196E-03
curvature: -2.29 expect dE=-0.264E-02 dE for cont linesearch -0.339E-06
trial: gam= 1.04706 g(F)= 0.115E-02 g(S)= 0.000E+00 ort = 0.366E-04 (trialstep = 0.419E+00)
search vector abs. value= 0.112E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952150062E+04 -0.14181E-03 -0.12645E-01 1704 0.429E-01 0.950E-02
DAV: 2 -0.242952172587E+04 -0.22525E-03 -0.28224E-03 1986 0.593E-02 0.572E-02
DAV: 3 -0.242952171072E+04 0.15155E-04 -0.35443E-04 2157 0.179E-02 0.500E-02
DAV: 4 -0.242952168423E+04 0.26487E-04 -0.21687E-04 1689 0.125E-02 0.301E-02
DAV: 5 -0.242952168413E+04 0.10416E-06 -0.16026E-04 1878 0.117E-02 0.232E-02
DAV: 6 -0.242952167619E+04 0.79346E-05 -0.66729E-05 1338 0.736E-03
514 F= -.24295217E+04 E0= -.24296060E+04 d E =-.318407E-03
trial-energy change: -0.000318 1 .order -0.000326 -0.000498 -0.000154
step: 0.6058(harm= 0.6058) dis= 0.00173 next Energy= -2429.521718 (dE=-0.360E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952166822E+04 0.15902E-04 -0.25169E-02 1704 0.192E-01 0.439E-02
DAV: 2 -0.242952171719E+04 -0.48968E-04 -0.60335E-04 1995 0.273E-02 0.265E-02
DAV: 3 -0.242952171406E+04 0.31327E-05 -0.91030E-05 1482 0.879E-03
515 F= -.24295217E+04 E0= -.24296060E+04 d E =-.356275E-03
curvature: -2.84 expect dE=-0.354E-02 dE for cont linesearch -0.185E-05
trial: gam= 0.97904 g(F)= 0.124E-02 g(S)= 0.000E+00 ort = 0.851E-04 (trialstep = 0.421E+00)
search vector abs. value= 0.121E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952184062E+04 -0.12343E-03 -0.14885E-01 1704 0.466E-01 0.113E-01
DAV: 2 -0.242952211084E+04 -0.27021E-03 -0.36691E-03 2004 0.663E-02 0.718E-02
DAV: 3 -0.242952208062E+04 0.30216E-04 -0.79119E-04 2274 0.228E-02 0.613E-02
DAV: 4 -0.242952204117E+04 0.39453E-04 -0.32945E-04 2121 0.141E-02 0.349E-02
DAV: 5 -0.242952203931E+04 0.18590E-05 -0.21452E-04 1824 0.127E-02 0.260E-02
DAV: 6 -0.242952203038E+04 0.89251E-05 -0.84611E-05 1536 0.818E-03
516 F= -.24295220E+04 E0= -.24296063E+04 d E =-.316323E-03
trial-energy change: -0.000316 1 .order -0.000345 -0.000559 -0.000132
step: 0.5504(harm= 0.5504) dis= 0.00162 next Energy= -2429.522080 (dE=-0.366E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952202477E+04 0.14539E-04 -0.14204E-02 1716 0.144E-01 0.364E-02
DAV: 2 -0.242952205492E+04 -0.30151E-04 -0.37901E-04 2040 0.213E-02 0.238E-02
DAV: 3 -0.242952205188E+04 0.30384E-05 -0.92738E-05 1437 0.797E-03
517 F= -.24295221E+04 E0= -.24296064E+04 d E =-.337823E-03
curvature: -2.51 expect dE=-0.300E-02 dE for cont linesearch -0.823E-06
trial: gam= 0.88944 g(F)= 0.120E-02 g(S)= 0.000E+00 ort = 0.630E-04 (trialstep = 0.447E+00)
search vector abs. value= 0.109E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952216174E+04 -0.10682E-03 -0.14959E-01 1704 0.467E-01 0.109E-01
DAV: 2 -0.242952242601E+04 -0.26427E-03 -0.34269E-03 2004 0.649E-02 0.625E-02
DAV: 3 -0.242952240487E+04 0.21132E-04 -0.49806E-04 2220 0.195E-02 0.551E-02
DAV: 4 -0.242952237428E+04 0.30594E-04 -0.30265E-04 2031 0.134E-02 0.334E-02
DAV: 5 -0.242952237401E+04 0.26877E-06 -0.18949E-04 1959 0.120E-02 0.260E-02
DAV: 6 -0.242952236339E+04 0.10626E-04 -0.86741E-05 1464 0.813E-03 0.653E-03
DAV: 7 -0.242952236365E+04 -0.26420E-06 -0.87674E-06 1023 0.356E-03
518 F= -.24295224E+04 E0= -.24296069E+04 d E =-.311769E-03
trial-energy change: -0.000312 1 .order -0.000327 -0.000560 -0.000093
step: 0.5361(harm= 0.5361) dis= 0.00152 next Energy= -2429.522388 (dE=-0.336E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952236302E+04 0.36164E-06 -0.60490E-03 1716 0.940E-02 0.226E-02
DAV: 2 -0.242952237492E+04 -0.11899E-04 -0.15012E-04 2040 0.136E-02 0.129E-02
DAV: 3 -0.242952237389E+04 0.10329E-05 -0.25503E-05 1095 0.443E-03
519 F= -.24295224E+04 E0= -.24296069E+04 d E =-.322009E-03
curvature: -2.33 expect dE=-0.264E-02 dE for cont linesearch -0.625E-06
trial: gam= 0.86678 g(F)= 0.113E-02 g(S)= 0.000E+00 ort = 0.541E-04 (trialstep = 0.464E+00)
search vector abs. value= 0.941E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952249490E+04 -0.11997E-03 -0.13653E-01 1704 0.446E-01 0.106E-01
DAV: 2 -0.242952274400E+04 -0.24910E-03 -0.32271E-03 2013 0.632E-02 0.646E-02
DAV: 3 -0.242952272526E+04 0.18740E-04 -0.56977E-04 2229 0.213E-02 0.586E-02
DAV: 4 -0.242952268304E+04 0.42211E-04 -0.27392E-04 1977 0.141E-02 0.302E-02
DAV: 5 -0.242952268417E+04 -0.11294E-05 -0.15876E-04 1923 0.118E-02 0.247E-02
DAV: 6 -0.242952267491E+04 0.92655E-05 -0.68873E-05 1365 0.762E-03
520 F= -.24295227E+04 E0= -.24296071E+04 d E =-.301018E-03
trial-energy change: -0.000301 1 .order -0.000310 -0.000548 -0.000072
step: 0.5343(harm= 0.5343) dis= 0.00147 next Energy= -2429.522689 (dE=-0.315E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952267382E+04 0.10359E-04 -0.31001E-03 1716 0.673E-02 0.183E-02
DAV: 2 -0.242952268011E+04 -0.62946E-05 -0.83870E-05 1995 0.103E-02
521 F= -.24295227E+04 E0= -.24296071E+04 d E =-.306220E-03
curvature: -2.13 expect dE=-0.226E-02 dE for cont linesearch -0.470E-07
trial: gam= 0.89631 g(F)= 0.106E-02 g(S)= 0.000E+00 ort =-0.144E-04 (trialstep = 0.478E+00)
search vector abs. value= 0.859E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952278823E+04 -0.11441E-03 -0.13187E-01 1704 0.438E-01 0.105E-01
DAV: 2 -0.242952303470E+04 -0.24647E-03 -0.31328E-03 2013 0.622E-02 0.695E-02
DAV: 3 -0.242952301967E+04 0.15031E-04 -0.73342E-04 2310 0.223E-02 0.662E-02
DAV: 4 -0.242952296723E+04 0.52434E-04 -0.30649E-04 1923 0.145E-02 0.280E-02
DAV: 5 -0.242952296842E+04 -0.11934E-05 -0.13305E-04 1959 0.121E-02 0.194E-02
DAV: 6 -0.242952296191E+04 0.65143E-05 -0.54457E-05 1356 0.722E-03
522 F= -.24295230E+04 E0= -.24296072E+04 d E =-.281801E-03
trial-energy change: -0.000282 1 .order -0.000277 -0.000501 -0.000052
step: 0.5342(harm= 0.5342) dis= 0.00144 next Energy= -2429.522960 (dE=-0.280E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952296237E+04 0.60526E-05 -0.18165E-03 1734 0.516E-02 0.146E-02
DAV: 2 -0.242952296611E+04 -0.37373E-05 -0.50956E-05 1698 0.805E-03
523 F= -.24295230E+04 E0= -.24296072E+04 d E =-.286000E-03
curvature: -2.19 expect dE=-0.213E-02 dE for cont linesearch -0.313E-07
trial: gam= 0.83214 g(F)= 0.973E-03 g(S)= 0.000E+00 ort = 0.111E-04 (trialstep = 0.490E+00)
search vector abs. value= 0.694E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952305357E+04 -0.91203E-04 -0.11723E-01 1704 0.414E-01 0.102E-01
DAV: 2 -0.242952326778E+04 -0.21420E-03 -0.27529E-03 2013 0.584E-02 0.534E-02
DAV: 3 -0.242952325274E+04 0.15038E-04 -0.31849E-04 2202 0.172E-02 0.488E-02
DAV: 4 -0.242952322843E+04 0.24309E-04 -0.22176E-04 1752 0.123E-02 0.301E-02
DAV: 5 -0.242952322533E+04 0.30960E-05 -0.14650E-04 1896 0.109E-02 0.197E-02
DAV: 6 -0.242952321920E+04 0.61294E-05 -0.57460E-05 1302 0.680E-03
524 F= -.24295232E+04 E0= -.24296076E+04 d E =-.253093E-03
trial-energy change: -0.000253 1 .order -0.000251 -0.000481 -0.000021
step: 0.5124(harm= 0.5124) dis= 0.00125 next Energy= -2429.523218 (dE=-0.252E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952321876E+04 0.65733E-05 -0.26497E-04 1707 0.199E-02 0.729E-03
DAV: 2 -0.242952321912E+04 -0.36499E-06 -0.94220E-06 1068 0.374E-03
525 F= -.24295232E+04 E0= -.24296076E+04 d E =-.253015E-03
curvature: -1.81 expect dE=-0.147E-02 dE for cont linesearch -0.185E-07
trial: gam= 0.84945 g(F)= 0.814E-03 g(S)= 0.000E+00 ort =-0.843E-05 (trialstep = 0.494E+00)
search vector abs. value= 0.581E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952331631E+04 -0.97548E-04 -0.99246E-02 1704 0.380E-01 0.898E-02
DAV: 2 -0.242952349185E+04 -0.17554E-03 -0.22751E-03 2013 0.532E-02 0.465E-02
DAV: 3 -0.242952347434E+04 0.17511E-04 -0.22072E-04 2094 0.147E-02 0.357E-02
DAV: 4 -0.242952346004E+04 0.14302E-04 -0.12658E-04 1509 0.107E-02 0.245E-02
DAV: 5 -0.242952345916E+04 0.88054E-06 -0.11069E-04 1707 0.980E-03 0.221E-02
DAV: 6 -0.242952345283E+04 0.63269E-05 -0.53103E-05 1149 0.613E-03
526 F= -.24295235E+04 E0= -.24296080E+04 d E =-.233707E-03
trial-energy change: -0.000234 1 .order -0.000236 -0.000399 -0.000074
step: 0.6074(harm= 0.6074) dis= 0.00138 next Energy= -2429.523464 (dE=-0.245E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952345131E+04 0.78522E-05 -0.52335E-03 1716 0.875E-02 0.225E-02
DAV: 2 -0.242952346140E+04 -0.10095E-04 -0.13053E-04 2049 0.128E-02 0.109E-02
DAV: 3 -0.242952346037E+04 0.10348E-05 -0.14185E-05 1077 0.365E-03
527 F= -.24295235E+04 E0= -.24296080E+04 d E =-.241243E-03
curvature: -2.19 expect dE=-0.207E-02 dE for cont linesearch -0.179E-06
trial: gam= 1.10077 g(F)= 0.945E-03 g(S)= 0.000E+00 ort = 0.218E-04 (trialstep = 0.374E+00)
search vector abs. value= 0.803E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952358844E+04 -0.12704E-03 -0.77096E-02 1704 0.336E-01 0.768E-02
DAV: 2 -0.242952372385E+04 -0.13540E-03 -0.17007E-03 2004 0.460E-02 0.409E-02
DAV: 3 -0.242952371325E+04 0.10594E-04 -0.13177E-04 1851 0.121E-02 0.342E-02
DAV: 4 -0.242952370306E+04 0.10197E-04 -0.11673E-04 1518 0.956E-03 0.244E-02
DAV: 5 -0.242952370007E+04 0.29858E-05 -0.83838E-05 1428 0.849E-03
528 F= -.24295237E+04 E0= -.24296081E+04 d E =-.239703E-03
trial-energy change: -0.000240 1 .order -0.000243 -0.000362 -0.000124
step: 0.5679(harm= 0.5679) dis= 0.00156 next Energy= -2429.523735 (dE=-0.275E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952369816E+04 0.48957E-05 -0.20713E-02 1716 0.174E-01 0.410E-02
DAV: 2 -0.242952373636E+04 -0.38204E-04 -0.47398E-04 2022 0.244E-02 0.216E-02
DAV: 3 -0.242952373492E+04 0.14447E-05 -0.54069E-05 1365 0.722E-03
529 F= -.24295237E+04 E0= -.24296080E+04 d E =-.274553E-03
curvature: -2.35 expect dE=-0.210E-02 dE for cont linesearch -0.251E-05
trial: gam= 0.85357 g(F)= 0.890E-03 g(S)= 0.000E+00 ort = 0.925E-04 (trialstep = 0.413E+00)
search vector abs. value= 0.690E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952385895E+04 -0.12258E-03 -0.80921E-02 1704 0.344E-01 0.854E-02
DAV: 2 -0.242952399588E+04 -0.13693E-03 -0.18254E-03 2022 0.479E-02 0.433E-02
DAV: 3 -0.242952397671E+04 0.19162E-04 -0.11769E-04 1995 0.122E-02 0.293E-02
DAV: 4 -0.242952397108E+04 0.56297E-05 -0.12790E-04 1536 0.960E-03 0.205E-02
DAV: 5 -0.242952396487E+04 0.62135E-05 -0.54351E-05 1383 0.826E-03
530 F= -.24295240E+04 E0= -.24296082E+04 d E =-.229951E-03
trial-energy change: -0.000230 1 .order -0.000247 -0.000400 -0.000095
step: 0.5413(harm= 0.5413) dis= 0.00139 next Energy= -2429.523997 (dE=-0.262E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952396377E+04 0.73133E-05 -0.78832E-03 1716 0.107E-01 0.282E-02
DAV: 2 -0.242952397864E+04 -0.14864E-04 -0.19428E-04 2040 0.156E-02 0.131E-02
DAV: 3 -0.242952397749E+04 0.11423E-05 -0.21786E-05 1104 0.459E-03
531 F= -.24295240E+04 E0= -.24296082E+04 d E =-.242573E-03
curvature: -1.93 expect dE=-0.175E-02 dE for cont linesearch -0.130E-06
trial: gam= 1.02388 g(F)= 0.910E-03 g(S)= 0.000E+00 ort = 0.216E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.819E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952409656E+04 -0.11792E-03 -0.75594E-02 1704 0.332E-01 0.787E-02
DAV: 2 -0.242952424374E+04 -0.14718E-03 -0.18757E-03 2013 0.475E-02 0.537E-02
DAV: 3 -0.242952422739E+04 0.16352E-04 -0.43536E-04 2121 0.174E-02 0.451E-02
DAV: 4 -0.242952420315E+04 0.24239E-04 -0.15765E-04 1527 0.107E-02 0.232E-02
DAV: 5 -0.242952420451E+04 -0.13571E-05 -0.98728E-05 1464 0.890E-03
532 F= -.24295242E+04 E0= -.24296086E+04 d E =-.227014E-03
trial-energy change: -0.000227 1 .order -0.000232 -0.000344 -0.000119
step: 0.5648(harm= 0.5648) dis= 0.00159 next Energy= -2429.524241 (dE=-0.263E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952419904E+04 0.41113E-05 -0.20955E-02 1704 0.174E-01 0.427E-02
DAV: 2 -0.242952424272E+04 -0.43682E-04 -0.54976E-04 2040 0.257E-02 0.318E-02
DAV: 3 -0.242952423664E+04 0.60861E-05 -0.16348E-04 1590 0.103E-02 0.256E-02
DAV: 4 -0.242952422892E+04 0.77190E-05 -0.45958E-05 1149 0.584E-03
533 F= -.24295242E+04 E0= -.24296088E+04 d E =-.251423E-03
curvature: -2.48 expect dE=-0.275E-02 dE for cont linesearch -0.152E-05
trial: gam= 1.02575 g(F)= 0.111E-02 g(S)= 0.000E+00 ort = 0.709E-04 (trialstep = 0.339E+00)
search vector abs. value= 0.987E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952438029E+04 -0.14366E-03 -0.79943E-02 1704 0.342E-01 0.823E-02
DAV: 2 -0.242952453613E+04 -0.15583E-03 -0.19531E-03 2013 0.490E-02 0.566E-02
DAV: 3 -0.242952452332E+04 0.12802E-04 -0.48945E-04 2193 0.181E-02 0.519E-02
DAV: 4 -0.242952449118E+04 0.32140E-04 -0.19270E-04 1617 0.112E-02 0.218E-02
DAV: 5 -0.242952449337E+04 -0.21874E-05 -0.89626E-05 1608 0.940E-03
534 F= -.24295245E+04 E0= -.24296091E+04 d E =-.264454E-03
trial-energy change: -0.000264 1 .order -0.000267 -0.000400 -0.000134
step: 0.5102(harm= 0.5102) dis= 0.00156 next Energy= -2429.524530 (dE=-0.301E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952449461E+04 -0.34223E-05 -0.20354E-02 1704 0.172E-01 0.425E-02
DAV: 2 -0.242952453523E+04 -0.40626E-04 -0.50618E-04 2040 0.250E-02 0.273E-02
DAV: 3 -0.242952453223E+04 0.30008E-05 -0.12767E-04 1500 0.949E-03 0.245E-02
DAV: 4 -0.242952452470E+04 0.75342E-05 -0.45940E-05 1149 0.576E-03
535 F= -.24295245E+04 E0= -.24296092E+04 d E =-.295780E-03
curvature: -2.13 expect dE=-0.207E-02 dE for cont linesearch -0.255E-05
trial: gam= 0.79742 g(F)= 0.970E-03 g(S)= 0.000E+00 ort = 0.109E-03 (trialstep = 0.373E+00)
search vector abs. value= 0.742E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952467134E+04 -0.13911E-03 -0.74967E-02 1704 0.331E-01 0.790E-02
DAV: 2 -0.242952480788E+04 -0.13654E-03 -0.18085E-03 2022 0.469E-02 0.431E-02
DAV: 3 -0.242952479382E+04 0.14061E-04 -0.28364E-04 2004 0.139E-02 0.325E-02
DAV: 4 -0.242952477891E+04 0.14908E-04 -0.12121E-04 1437 0.963E-03 0.184E-02
DAV: 5 -0.242952477831E+04 0.59913E-06 -0.56738E-05 1662 0.865E-03
536 F= -.24295248E+04 E0= -.24296093E+04 d E =-.253613E-03
trial-energy change: -0.000254 1 .order -0.000255 -0.000394 -0.000116
step: 0.5291(harm= 0.5291) dis= 0.00141 next Energy= -2429.524804 (dE=-0.280E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952478096E+04 -0.20475E-05 -0.13150E-02 1704 0.139E-01 0.342E-02
DAV: 2 -0.242952480573E+04 -0.24772E-04 -0.31910E-04 2031 0.200E-02 0.169E-02
DAV: 3 -0.242952480373E+04 0.19965E-05 -0.41765E-05 1239 0.611E-03
537 F= -.24295248E+04 E0= -.24296092E+04 d E =-.279035E-03
curvature: -1.86 expect dE=-0.172E-02 dE for cont linesearch -0.163E-05
trial: gam= 0.87619 g(F)= 0.924E-03 g(S)= 0.000E+00 ort = 0.807E-04 (trialstep = 0.404E+00)
search vector abs. value= 0.676E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952493910E+04 -0.13338E-03 -0.81270E-02 1704 0.345E-01 0.882E-02
DAV: 2 -0.242952509165E+04 -0.15255E-03 -0.22389E-03 2040 0.515E-02 0.549E-02
DAV: 3 -0.242952506426E+04 0.27391E-04 -0.58054E-04 2112 0.184E-02 0.391E-02
DAV: 4 -0.242952504056E+04 0.23703E-04 -0.13347E-04 1473 0.106E-02 0.207E-02
DAV: 5 -0.242952504440E+04 -0.38438E-05 -0.96821E-05 1797 0.950E-03
538 F= -.24295250E+04 E0= -.24296093E+04 d E =-.240671E-03
trial-energy change: -0.000241 1 .order -0.000242 -0.000402 -0.000082
step: 0.5081(harm= 0.5081) dis= 0.00132 next Energy= -2429.525057 (dE=-0.253E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952503978E+04 0.77880E-06 -0.53261E-03 1734 0.882E-02 0.244E-02
DAV: 2 -0.242952505159E+04 -0.11812E-04 -0.15999E-04 2058 0.140E-02 0.156E-02
DAV: 3 -0.242952504995E+04 0.16391E-05 -0.47296E-05 1257 0.570E-03
539 F= -.24295250E+04 E0= -.24296094E+04 d E =-.246222E-03
curvature: -1.73 expect dE=-0.152E-02 dE for cont linesearch -0.112E-05
trial: gam= 0.86487 g(F)= 0.883E-03 g(S)= 0.000E+00 ort = 0.662E-04 (trialstep = 0.425E+00)
search vector abs. value= 0.605E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952517422E+04 -0.12263E-03 -0.79481E-02 1704 0.341E-01 0.850E-02
DAV: 2 -0.242952532999E+04 -0.15577E-03 -0.21312E-03 2013 0.505E-02 0.547E-02
DAV: 3 -0.242952530287E+04 0.27122E-04 -0.47503E-04 2139 0.181E-02 0.401E-02
DAV: 4 -0.242952528089E+04 0.21982E-04 -0.14154E-04 1509 0.103E-02 0.210E-02
DAV: 5 -0.242952528366E+04 -0.27689E-05 -0.97920E-05 1599 0.940E-03
540 F= -.24295253E+04 E0= -.24296098E+04 d E =-.233705E-03
trial-energy change: -0.000234 1 .order -0.000232 -0.000400 -0.000064
step: 0.5065(harm= 0.5065) dis= 0.00123 next Energy= -2429.525288 (dE=-0.238E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952527797E+04 0.29170E-05 -0.29039E-03 1734 0.649E-02 0.185E-02
DAV: 2 -0.242952528395E+04 -0.59807E-05 -0.83826E-05 2004 0.105E-02
541 F= -.24295253E+04 E0= -.24296098E+04 d E =-.234000E-03
curvature: -1.63 expect dE=-0.138E-02 dE for cont linesearch -0.205E-07
trial: gam= 0.88297 g(F)= 0.847E-03 g(S)= 0.000E+00 ort = 0.871E-05 (trialstep = 0.441E+00)
search vector abs. value= 0.558E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952538852E+04 -0.11055E-03 -0.78820E-02 1704 0.340E-01 0.840E-02
DAV: 2 -0.242952553644E+04 -0.14791E-03 -0.19613E-03 2031 0.493E-02 0.489E-02
DAV: 3 -0.242952552983E+04 0.66034E-05 -0.41469E-04 2193 0.164E-02 0.491E-02
DAV: 4 -0.242952550238E+04 0.27452E-04 -0.22065E-04 1653 0.114E-02 0.236E-02
DAV: 5 -0.242952550192E+04 0.46557E-06 -0.83136E-05 1797 0.952E-03
542 F= -.24295255E+04 E0= -.24296101E+04 d E =-.217964E-03
trial-energy change: -0.000218 1 .order -0.000213 -0.000377 -0.000048
step: 0.5062(harm= 0.5062) dis= 0.00115 next Energy= -2429.525500 (dE=-0.216E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952549926E+04 0.31246E-05 -0.17012E-03 1752 0.497E-02 0.146E-02
DAV: 2 -0.242952550227E+04 -0.30082E-05 -0.45302E-05 1707 0.792E-03
543 F= -.24295255E+04 E0= -.24296101E+04 d E =-.218313E-03
curvature: -1.65 expect dE=-0.136E-02 dE for cont linesearch -0.779E-07
trial: gam= 0.90385 g(F)= 0.823E-03 g(S)= 0.000E+00 ort = 0.162E-04 (trialstep = 0.454E+00)
search vector abs. value= 0.541E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952561846E+04 -0.11920E-03 -0.79169E-02 1704 0.340E-01 0.814E-02
DAV: 2 -0.242952576445E+04 -0.14599E-03 -0.19087E-03 2004 0.484E-02 0.428E-02
DAV: 3 -0.242952574839E+04 0.16054E-04 -0.20223E-04 2022 0.135E-02 0.318E-02
DAV: 4 -0.242952573625E+04 0.12147E-04 -0.12539E-04 1446 0.947E-03 0.195E-02
DAV: 5 -0.242952573338E+04 0.28700E-05 -0.56488E-05 1572 0.898E-03
544 F= -.24295257E+04 E0= -.24296102E+04 d E =-.231112E-03
trial-energy change: -0.000231 1 .order -0.000230 -0.000381 -0.000079
step: 0.5727(harm= 0.5727) dis= 0.00131 next Energy= -2429.525742 (dE=-0.240E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952573149E+04 0.47539E-05 -0.53632E-03 1725 0.885E-02 0.235E-02
DAV: 2 -0.242952574197E+04 -0.10475E-04 -0.14408E-04 2040 0.136E-02 0.138E-02
DAV: 3 -0.242952574158E+04 0.39369E-06 -0.37340E-05 1176 0.505E-03
545 F= -.24295257E+04 E0= -.24296101E+04 d E =-.239309E-03
curvature: -1.85 expect dE=-0.167E-02 dE for cont linesearch -0.225E-06
trial: gam= 1.05837 g(F)= 0.902E-03 g(S)= 0.000E+00 ort = 0.257E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.702E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952586570E+04 -0.12373E-03 -0.68921E-02 1704 0.318E-01 0.752E-02
DAV: 2 -0.242952599689E+04 -0.13119E-03 -0.16754E-03 2013 0.453E-02 0.452E-02
DAV: 3 -0.242952598857E+04 0.83193E-05 -0.28428E-04 2067 0.146E-02 0.416E-02
DAV: 4 -0.242952596960E+04 0.18973E-04 -0.14649E-04 1581 0.934E-03 0.222E-02
DAV: 5 -0.242952596992E+04 -0.32283E-06 -0.84381E-05 1437 0.814E-03
546 F= -.24295260E+04 E0= -.24296103E+04 d E =-.228344E-03
trial-energy change: -0.000228 1 .order -0.000233 -0.000342 -0.000124
step: 0.5770(harm= 0.5770) dis= 0.00155 next Energy= -2429.526010 (dE=-0.268E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952596476E+04 0.48316E-05 -0.21860E-02 1704 0.179E-01 0.433E-02
DAV: 2 -0.242952600839E+04 -0.43629E-04 -0.54316E-04 2022 0.258E-02 0.263E-02
DAV: 3 -0.242952600738E+04 0.10185E-05 -0.11967E-04 1545 0.885E-03 0.260E-02
DAV: 4 -0.242952599959E+04 0.77806E-05 -0.50969E-05 1194 0.545E-03
547 F= -.24295260E+04 E0= -.24296104E+04 d E =-.258019E-03
curvature: -2.18 expect dE=-0.227E-02 dE for cont linesearch -0.828E-06
trial: gam= 1.06826 g(F)= 0.104E-02 g(S)= 0.000E+00 ort = 0.516E-04 (trialstep = 0.314E+00)
search vector abs. value= 0.916E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952613463E+04 -0.12726E-03 -0.66850E-02 1704 0.313E-01 0.726E-02
DAV: 2 -0.242952625384E+04 -0.11921E-03 -0.14956E-03 2004 0.431E-02 0.364E-02
DAV: 3 -0.242952624366E+04 0.10188E-04 -0.11926E-04 1752 0.109E-02 0.298E-02
DAV: 4 -0.242952623759E+04 0.60637E-05 -0.12490E-04 1491 0.903E-03 0.235E-02
DAV: 5 -0.242952623233E+04 0.52638E-05 -0.52441E-05 1437 0.807E-03
548 F= -.24295262E+04 E0= -.24296108E+04 d E =-.232734E-03
trial-energy change: -0.000233 1 .order -0.000240 -0.000344 -0.000136
step: 0.5207(harm= 0.5207) dis= 0.00155 next Energy= -2429.526285 (dE=-0.285E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952623470E+04 0.28923E-05 -0.28930E-02 1704 0.205E-01 0.492E-02
DAV: 2 -0.242952628968E+04 -0.54984E-04 -0.71922E-04 2013 0.296E-02 0.262E-02
DAV: 3 -0.242952628583E+04 0.38516E-05 -0.12850E-04 1482 0.966E-03 0.229E-02
DAV: 4 -0.242952627900E+04 0.68351E-05 -0.57792E-05 1185 0.660E-03
549 F= -.24295263E+04 E0= -.24296110E+04 d E =-.279402E-03
curvature: -2.18 expect dE=-0.222E-02 dE for cont linesearch -0.366E-05
trial: gam= 0.83937 g(F)= 0.102E-02 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.356E+00)
search vector abs. value= 0.768E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952642598E+04 -0.14015E-03 -0.72264E-02 1704 0.326E-01 0.796E-02
DAV: 2 -0.242952657008E+04 -0.14410E-03 -0.18021E-03 2013 0.468E-02 0.508E-02
DAV: 3 -0.242952656613E+04 0.39461E-05 -0.43263E-04 2004 0.162E-02 0.521E-02
DAV: 4 -0.242952653415E+04 0.31982E-04 -0.19564E-04 1653 0.109E-02 0.199E-02
DAV: 5 -0.242952653381E+04 0.33464E-06 -0.52357E-05 1887 0.895E-03
550 F= -.24295265E+04 E0= -.24296112E+04 d E =-.254817E-03
trial-energy change: -0.000255 1 .order -0.000251 -0.000399 -0.000103
step: 0.4798(harm= 0.4798) dis= 0.00131 next Energy= -2429.526548 (dE=-0.269E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952654560E+04 -0.11449E-04 -0.89475E-03 1716 0.114E-01 0.290E-02
DAV: 2 -0.242952656373E+04 -0.18132E-04 -0.22458E-04 2031 0.168E-02 0.144E-02
DAV: 3 -0.242952656321E+04 0.52233E-06 -0.29795E-05 1122 0.508E-03
551 F= -.24295266E+04 E0= -.24296112E+04 d E =-.284210E-03
curvature: -1.64 expect dE=-0.127E-02 dE for cont linesearch -0.469E-05
trial: gam= 0.67900 g(F)= 0.776E-03 g(S)= 0.000E+00 ort = 0.148E-03 (trialstep = 0.381E+00)
search vector abs. value= 0.452E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952669791E+04 -0.13418E-03 -0.48713E-02 1704 0.267E-01 0.695E-02
DAV: 2 -0.242952678469E+04 -0.86784E-04 -0.11850E-03 2040 0.389E-02 0.348E-02
DAV: 3 -0.242952677354E+04 0.11145E-04 -0.10715E-04 1824 0.116E-02 0.268E-02
DAV: 4 -0.242952676532E+04 0.82262E-05 -0.75838E-05 1437 0.849E-03
552 F= -.24295268E+04 E0= -.24296112E+04 d E =-.202112E-03
trial-energy change: -0.000202 1 .order -0.000219 -0.000334 -0.000104
step: 0.5534(harm= 0.5534) dis= 0.00116 next Energy= -2429.526806 (dE=-0.243E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952676086E+04 0.12689E-04 -0.97383E-03 1704 0.119E-01 0.362E-02
DAV: 2 -0.242952678748E+04 -0.26625E-04 -0.39939E-04 2130 0.204E-02 0.387E-02
DAV: 3 -0.242952677101E+04 0.16476E-04 -0.17907E-04 1563 0.989E-03 0.192E-02
DAV: 4 -0.242952676716E+04 0.38439E-05 -0.21086E-05 1257 0.481E-03
553 F= -.24295268E+04 E0= -.24296111E+04 d E =-.203955E-03
curvature: -1.43 expect dE=-0.117E-02 dE for cont linesearch -0.891E-06
trial: gam= 1.21111 g(F)= 0.823E-03 g(S)= 0.000E+00 ort =-0.531E-04 (trialstep = 0.256E+00)
search vector abs. value= 0.732E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952686295E+04 -0.91943E-04 -0.34023E-02 1704 0.222E-01 0.508E-02
DAV: 2 -0.242952692570E+04 -0.62754E-04 -0.84419E-04 2004 0.317E-02 0.300E-02
DAV: 3 -0.242952691825E+04 0.74566E-05 -0.13965E-04 1518 0.100E-02 0.215E-02
DAV: 4 -0.242952691246E+04 0.57809E-05 -0.49276E-05 1149 0.635E-03
554 F= -.24295269E+04 E0= -.24296112E+04 d E =-.145304E-03
trial-energy change: -0.000145 1 .order -0.000157 -0.000194 -0.000121
step: 0.6751(harm= 0.6751) dis= 0.00189 next Energy= -2429.527023 (dE=-0.256E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952683442E+04 0.83828E-04 -0.90614E-02 1704 0.363E-01 0.827E-02
DAV: 2 -0.242952700867E+04 -0.17425E-03 -0.22401E-03 2013 0.514E-02 0.571E-02
DAV: 3 -0.242952699999E+04 0.86752E-05 -0.60059E-04 2220 0.180E-02 0.527E-02
DAV: 4 -0.242952696787E+04 0.32126E-04 -0.18988E-04 1626 0.112E-02 0.216E-02
DAV: 5 -0.242952697016E+04 -0.22955E-05 -0.76387E-05 1842 0.937E-03
555 F= -.24295270E+04 E0= -.24296113E+04 d E =-.203003E-03
curvature: -3.26 expect dE=-0.631E-02 dE for cont linesearch -0.157E-04
trial: gam= 1.97037 g(F)= 0.194E-02 g(S)= 0.000E+00 ort =-0.188E-03 (trialstep = 0.840E-01)
search vector abs. value= 0.296E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952706815E+04 -0.10029E-03 -0.14714E-02 1704 0.146E-01 0.314E-02
DAV: 2 -0.242952709470E+04 -0.26545E-04 -0.32083E-04 1977 0.198E-02 0.159E-02
DAV: 3 -0.242952709300E+04 0.16973E-05 -0.11780E-05 1086 0.412E-03
556 F= -.24295271E+04 E0= -.24296115E+04 d E =-.122837E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000123 1 .order -0.000125 -0.000132 -0.000119
step: 0.3361(harm= 0.8753) dis= 0.00193 next Energy= -2429.527656 (dE=-0.686E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952714093E+04 -0.46232E-04 -0.13224E-01 1704 0.437E-01 0.925E-02
DAV: 2 -0.242952736803E+04 -0.22710E-03 -0.27820E-03 1995 0.584E-02 0.499E-02
DAV: 3 -0.242952734708E+04 0.20951E-04 -0.10297E-04 2076 0.125E-02 0.355E-02
DAV: 4 -0.242952734712E+04 -0.39028E-07 -0.17076E-04 1680 0.123E-02 0.366E-02
DAV: 5 -0.242952733176E+04 0.15361E-04 -0.12984E-04 1860 0.104E-02 0.117E-02
DAV: 6 -0.242952733142E+04 0.33682E-06 -0.27384E-05 1149 0.512E-03
557 F= -.24295273E+04 E0= -.24296120E+04 d E =-.361255E-03
curvature: -4.43 expect dE=-0.663E-02 dE for cont linesearch -0.430E-04
ZBRENT: increasing intervall
opt : 0.8402 next Energy= -2429.527158 (dE=-0.188E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952637110E+04 0.96066E-03 -0.53088E-01 1704 0.876E-01 0.182E-01
DAV: 2 -0.242952733342E+04 -0.96232E-03 -0.11620E-02 1968 0.119E-01 0.970E-02
DAV: 3 -0.242952726919E+04 0.64231E-04 -0.77121E-04 2238 0.266E-02 0.775E-02
DAV: 4 -0.242952723789E+04 0.31300E-04 -0.78084E-04 2292 0.216E-02 0.645E-02
DAV: 5 -0.242952719720E+04 0.40688E-04 -0.33913E-04 2112 0.208E-02 0.235E-02
DAV: 6 -0.242952719296E+04 0.42407E-05 -0.10558E-04 2004 0.107E-02 0.130E-02
DAV: 7 -0.242952719054E+04 0.24223E-05 -0.15439E-05 1086 0.508E-03
558 F= -.24295272E+04 E0= -.24296123E+04 d E =-.220373E-03
curvature: 17.86 expect dE= 0.995E-01 dE for cont linesearch 0.713E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5026 next Energy= -2429.527376 (dE=-0.406E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952701741E+04 0.17555E-03 -0.23760E-01 1704 0.586E-01 0.119E-01
DAV: 2 -0.242952743513E+04 -0.41772E-03 -0.51179E-03 1959 0.786E-02 0.655E-02
DAV: 3 -0.242952740783E+04 0.27300E-04 -0.37904E-04 2256 0.173E-02 0.543E-02
DAV: 4 -0.242952739168E+04 0.16147E-04 -0.37721E-04 1914 0.139E-02 0.426E-02
DAV: 5 -0.242952737579E+04 0.15892E-04 -0.13582E-04 1950 0.131E-02 0.140E-02
DAV: 6 -0.242952737515E+04 0.63799E-06 -0.39870E-05 1410 0.650E-03
559 F= -.24295274E+04 E0= -.24296123E+04 d E =-.404986E-03
curvature: -1.12 expect dE=-0.263E-02 dE for cont linesearch -0.222E-07
trial: gam= 0.87816 g(F)= 0.235E-02 g(S)= 0.000E+00 ort = 0.243E-04 (trialstep = 0.168E+00)
search vector abs. value= 0.252E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952761755E+04 -0.24177E-03 -0.52085E-02 1704 0.275E-01 0.608E-02
DAV: 2 -0.242952770962E+04 -0.92070E-04 -0.11516E-03 1986 0.378E-02 0.306E-02
DAV: 3 -0.242952769891E+04 0.10715E-04 -0.58099E-05 1563 0.849E-03 0.232E-02
DAV: 4 -0.242952769711E+04 0.18029E-05 -0.89107E-05 1383 0.749E-03
560 F= -.24295277E+04 E0= -.24296125E+04 d E =-.321956E-03
trial-energy change: -0.000322 1 .order -0.000331 -0.000398 -0.000263
step: 0.4952(harm= 0.4952) dis= 0.00257 next Energy= -2429.527963 (dE=-0.588E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952758961E+04 0.10930E-03 -0.19713E-01 1704 0.536E-01 0.122E-01
DAV: 2 -0.242952794039E+04 -0.35078E-03 -0.43363E-03 2004 0.735E-02 0.590E-02
DAV: 3 -0.242952790689E+04 0.33502E-04 -0.19728E-04 2148 0.165E-02 0.445E-02
DAV: 4 -0.242952790315E+04 0.37398E-05 -0.31898E-04 1950 0.148E-02 0.447E-02
DAV: 5 -0.242952787568E+04 0.27472E-04 -0.14881E-04 2031 0.136E-02 0.898E-03
DAV: 6 -0.242952787694E+04 -0.12609E-05 -0.28980E-05 1437 0.641E-03
561 F= -.24295279E+04 E0= -.24296124E+04 d E =-.501789E-03
curvature: -2.63 expect dE=-0.449E-02 dE for cont linesearch -0.905E-05
trial: gam= 0.90478 g(F)= 0.171E-02 g(S)= 0.000E+00 ort =-0.295E-03 (trialstep = 0.233E+00)
search vector abs. value= 0.218E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952801582E+04 -0.14014E-03 -0.81295E-02 1704 0.343E-01 0.721E-02
DAV: 2 -0.242952816533E+04 -0.14951E-03 -0.18636E-03 1977 0.473E-02 0.422E-02
DAV: 3 -0.242952815854E+04 0.67860E-05 -0.24199E-04 1959 0.124E-02 0.399E-02
DAV: 4 -0.242952814411E+04 0.14427E-04 -0.15418E-04 1581 0.919E-03 0.228E-02
DAV: 5 -0.242952814021E+04 0.39053E-05 -0.45221E-05 1536 0.883E-03
562 F= -.24295281E+04 E0= -.24296126E+04 d E =-.263271E-03
trial-energy change: -0.000263 1 .order -0.000268 -0.000336 -0.000200
step: 0.5749(harm= 0.5749) dis= 0.00280 next Energy= -2429.528291 (dE=-0.414E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952800210E+04 0.14201E-03 -0.17393E-01 1704 0.501E-01 0.105E-01
DAV: 2 -0.242952831758E+04 -0.31548E-03 -0.39217E-03 1977 0.686E-02 0.602E-02
DAV: 3 -0.242952830403E+04 0.13552E-04 -0.47778E-04 2301 0.175E-02 0.561E-02
DAV: 4 -0.242952827760E+04 0.26423E-04 -0.32505E-04 1779 0.128E-02 0.343E-02
DAV: 5 -0.242952827100E+04 0.66064E-05 -0.10352E-04 1959 0.122E-02 0.169E-02
DAV: 6 -0.242952826688E+04 0.41200E-05 -0.46123E-05 1482 0.706E-03
563 F= -.24295283E+04 E0= -.24296125E+04 d E =-.389938E-03
curvature: -4.36 expect dE=-0.975E-02 dE for cont linesearch -0.137E-05
trial: gam= 1.05278 g(F)= 0.224E-02 g(S)= 0.000E+00 ort =-0.830E-04 (trialstep = 0.251E+00)
search vector abs. value= 0.263E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952848675E+04 -0.21575E-03 -0.11660E-01 1704 0.412E-01 0.916E-02
DAV: 2 -0.242952870214E+04 -0.21539E-03 -0.26265E-03 1986 0.570E-02 0.450E-02
DAV: 3 -0.242952868256E+04 0.19584E-04 -0.91152E-05 2094 0.116E-02 0.288E-02
DAV: 4 -0.242952867878E+04 0.37800E-05 -0.87177E-05 1662 0.101E-02
564 F= -.24295287E+04 E0= -.24296131E+04 d E =-.411904E-03
trial-energy change: -0.000412 1 .order -0.000409 -0.000539 -0.000278
step: 0.5186(harm= 0.5186) dis= 0.00278 next Energy= -2429.528824 (dE=-0.557E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952860266E+04 0.79901E-04 -0.13185E-01 1704 0.438E-01 0.992E-02
DAV: 2 -0.242952883583E+04 -0.23317E-03 -0.28824E-03 2013 0.601E-02 0.514E-02
DAV: 3 -0.242952882610E+04 0.97316E-05 -0.24934E-04 2220 0.164E-02 0.471E-02
DAV: 4 -0.242952880417E+04 0.21923E-04 -0.20491E-04 1734 0.123E-02 0.302E-02
DAV: 5 -0.242952879825E+04 0.59233E-05 -0.12397E-04 1896 0.115E-02 0.175E-02
DAV: 6 -0.242952879388E+04 0.43688E-05 -0.48181E-05 1347 0.669E-03
565 F= -.24295288E+04 E0= -.24296135E+04 d E =-.527005E-03
curvature: -3.17 expect dE=-0.549E-02 dE for cont linesearch -0.293E-05
trial: gam= 0.86183 g(F)= 0.173E-02 g(S)= 0.000E+00 ort =-0.156E-03 (trialstep = 0.304E+00)
search vector abs. value= 0.210E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952892586E+04 -0.12761E-03 -0.13676E-01 1704 0.445E-01 0.972E-02
DAV: 2 -0.242952918228E+04 -0.25642E-03 -0.31093E-03 1995 0.616E-02 0.553E-02
DAV: 3 -0.242952917499E+04 0.72843E-05 -0.38815E-04 2292 0.173E-02 0.544E-02
DAV: 4 -0.242952914354E+04 0.31451E-04 -0.23969E-04 1752 0.121E-02 0.283E-02
DAV: 5 -0.242952914139E+04 0.21524E-05 -0.11185E-04 1923 0.115E-02 0.158E-02
DAV: 6 -0.242952913746E+04 0.39318E-05 -0.48565E-05 1347 0.635E-03
566 F= -.24295291E+04 E0= -.24296139E+04 d E =-.343578E-03
trial-energy change: -0.000344 1 .order -0.000340 -0.000487 -0.000192
step: 0.5029(harm= 0.5029) dis= 0.00243 next Energy= -2429.529196 (dE=-0.402E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952911110E+04 0.30290E-04 -0.58365E-02 1704 0.291E-01 0.648E-02
DAV: 2 -0.242952922275E+04 -0.11165E-03 -0.13419E-03 1995 0.405E-02 0.360E-02
DAV: 3 -0.242952921989E+04 0.28554E-05 -0.15950E-04 1761 0.114E-02 0.355E-02
DAV: 4 -0.242952920632E+04 0.13572E-04 -0.10288E-04 1437 0.810E-03 0.185E-02
DAV: 5 -0.242952920514E+04 0.11837E-05 -0.46655E-05 1401 0.779E-03
567 F= -.24295292E+04 E0= -.24296141E+04 d E =-.411254E-03
curvature: -3.30 expect dE=-0.504E-02 dE for cont linesearch -0.391E-06
trial: gam= 0.73858 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.499E-04 (trialstep = 0.344E+00)
search vector abs. value= 0.130E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952936879E+04 -0.16247E-03 -0.11142E-01 1704 0.403E-01 0.961E-02
DAV: 2 -0.242952958197E+04 -0.21318E-03 -0.26555E-03 2004 0.575E-02 0.499E-02
DAV: 3 -0.242952957554E+04 0.64356E-05 -0.36332E-04 2265 0.173E-02 0.510E-02
DAV: 4 -0.242952954667E+04 0.28869E-04 -0.22888E-04 1752 0.121E-02 0.259E-02
DAV: 5 -0.242952954114E+04 0.55340E-05 -0.72823E-05 1932 0.106E-02
568 F= -.24295295E+04 E0= -.24296141E+04 d E =-.336000E-03
trial-energy change: -0.000336 1 .order -0.000327 -0.000539 -0.000115
step: 0.4379(harm= 0.4379) dis= 0.00162 next Energy= -2429.529548 (dE=-0.343E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952954690E+04 -0.23290E-06 -0.83503E-03 1710 0.110E-01 0.286E-02
DAV: 2 -0.242952956189E+04 -0.14987E-04 -0.21334E-04 2058 0.166E-02 0.142E-02
DAV: 3 -0.242952956078E+04 0.11128E-05 -0.35049E-05 1239 0.588E-03
569 F= -.24295296E+04 E0= -.24296140E+04 d E =-.355641E-03
curvature: -1.82 expect dE=-0.157E-02 dE for cont linesearch -0.225E-05
trial: gam= 0.53839 g(F)= 0.860E-03 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.363E+00)
search vector abs. value= 0.478E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952969999E+04 -0.13810E-03 -0.47971E-02 1704 0.266E-01 0.698E-02
DAV: 2 -0.242952978933E+04 -0.89346E-04 -0.12154E-03 2049 0.388E-02 0.361E-02
DAV: 3 -0.242952977936E+04 0.99706E-05 -0.17053E-04 1833 0.116E-02 0.293E-02
DAV: 4 -0.242952976851E+04 0.10853E-04 -0.10034E-04 1410 0.828E-03 0.176E-02
DAV: 5 -0.242952976749E+04 0.10153E-05 -0.50633E-05 1356 0.773E-03
570 F= -.24295298E+04 E0= -.24296142E+04 d E =-.206717E-03
trial-energy change: -0.000207 1 .order -0.000216 -0.000337 -0.000094
step: 0.5039(harm= 0.5039) dis= 0.00115 next Energy= -2429.529795 (dE=-0.234E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952976893E+04 -0.41776E-06 -0.72231E-03 1716 0.103E-01 0.281E-02
DAV: 2 -0.242952978333E+04 -0.14401E-04 -0.19112E-04 2067 0.156E-02 0.137E-02
DAV: 3 -0.242952978254E+04 0.79161E-06 -0.30805E-05 1239 0.508E-03
571 F= -.24295298E+04 E0= -.24296141E+04 d E =-.221759E-03
curvature: -1.30 expect dE=-0.900E-03 dE for cont linesearch -0.308E-06
trial: gam= 0.81529 g(F)= 0.694E-03 g(S)= 0.000E+00 ort = 0.337E-04 (trialstep = 0.391E+00)
search vector abs. value= 0.392E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952988596E+04 -0.10263E-03 -0.45764E-02 1704 0.259E-01 0.662E-02
DAV: 2 -0.242952997332E+04 -0.87359E-04 -0.11277E-03 2031 0.375E-02 0.368E-02
DAV: 3 -0.242952996910E+04 0.42168E-05 -0.18966E-04 1869 0.121E-02 0.372E-02
DAV: 4 -0.242952995382E+04 0.15275E-04 -0.12410E-04 1473 0.864E-03 0.183E-02
DAV: 5 -0.242952995259E+04 0.12300E-05 -0.43929E-05 1410 0.743E-03
572 F= -.24295300E+04 E0= -.24296145E+04 d E =-.170058E-03
trial-energy change: -0.000170 1 .order -0.000174 -0.000282 -0.000066
step: 0.5103(harm= 0.5103) dis= 0.00106 next Energy= -2429.529967 (dE=-0.184E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242952995280E+04 0.10239E-05 -0.42297E-03 1716 0.787E-02 0.212E-02
DAV: 2 -0.242952996045E+04 -0.76496E-05 -0.10887E-04 2049 0.119E-02 0.105E-02
DAV: 3 -0.242952995960E+04 0.85126E-06 -0.16362E-05 1077 0.400E-03
573 F= -.24295300E+04 E0= -.24296146E+04 d E =-.177062E-03
curvature: -1.39 expect dE=-0.980E-03 dE for cont linesearch -0.805E-07
trial: gam= 0.89635 g(F)= 0.706E-03 g(S)= 0.000E+00 ort = 0.151E-04 (trialstep = 0.415E+00)
search vector abs. value= 0.389E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953006552E+04 -0.10507E-03 -0.51377E-02 1704 0.274E-01 0.694E-02
DAV: 2 -0.242953016213E+04 -0.96618E-04 -0.12870E-03 2049 0.401E-02 0.385E-02
DAV: 3 -0.242953015407E+04 0.80624E-05 -0.22797E-04 1923 0.135E-02 0.337E-02
DAV: 4 -0.242953013812E+04 0.15955E-04 -0.10037E-04 1401 0.909E-03 0.185E-02
DAV: 5 -0.242953013832E+04 -0.20434E-06 -0.69846E-05 1356 0.737E-03
574 F= -.24295301E+04 E0= -.24296149E+04 d E =-.178724E-03
trial-energy change: -0.000179 1 .order -0.000181 -0.000298 -0.000063
step: 0.5256(harm= 0.5256) dis= 0.00107 next Energy= -2429.530149 (dE=-0.189E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953013540E+04 0.27202E-05 -0.36076E-03 1716 0.724E-02 0.198E-02
DAV: 2 -0.242953014239E+04 -0.69958E-05 -0.90564E-05 2058 0.109E-02
575 F= -.24295301E+04 E0= -.24296149E+04 d E =-.182795E-03
curvature: -1.42 expect dE=-0.104E-02 dE for cont linesearch -0.331E-07
trial: gam= 0.96633 g(F)= 0.731E-03 g(S)= 0.000E+00 ort =-0.952E-05 (trialstep = 0.391E+00)
search vector abs. value= 0.434E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953025349E+04 -0.11809E-03 -0.50486E-02 1704 0.272E-01 0.682E-02
DAV: 2 -0.242953035599E+04 -0.10251E-03 -0.13653E-03 2058 0.407E-02 0.441E-02
DAV: 3 -0.242953034068E+04 0.15314E-04 -0.29601E-04 2040 0.147E-02 0.343E-02
DAV: 4 -0.242953032434E+04 0.16334E-04 -0.91313E-05 1383 0.899E-03 0.187E-02
DAV: 5 -0.242953032476E+04 -0.41255E-06 -0.72103E-05 1365 0.782E-03
576 F= -.24295303E+04 E0= -.24296150E+04 d E =-.182362E-03
trial-energy change: -0.000182 1 .order -0.000181 -0.000282 -0.000079
step: 0.5430(harm= 0.5430) dis= 0.00118 next Energy= -2429.530338 (dE=-0.196E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953031967E+04 0.46704E-05 -0.74557E-03 1704 0.104E-01 0.266E-02
DAV: 2 -0.242953033320E+04 -0.13529E-04 -0.18213E-04 2067 0.154E-02 0.134E-02
DAV: 3 -0.242953033204E+04 0.11616E-05 -0.25654E-05 1194 0.501E-03
577 F= -.24295303E+04 E0= -.24296149E+04 d E =-.189647E-03
curvature: -1.63 expect dE=-0.122E-02 dE for cont linesearch -0.981E-10
trial: gam= 0.97105 g(F)= 0.745E-03 g(S)= 0.000E+00 ort = 0.511E-06 (trialstep = 0.378E+00)
search vector abs. value= 0.484E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953043468E+04 -0.10148E-03 -0.53328E-02 1704 0.280E-01 0.694E-02
DAV: 2 -0.242953053326E+04 -0.98583E-04 -0.12778E-03 2022 0.398E-02 0.377E-02
DAV: 3 -0.242953052596E+04 0.73012E-05 -0.18525E-04 1779 0.127E-02 0.331E-02
DAV: 4 -0.242953051160E+04 0.14363E-04 -0.96747E-05 1383 0.868E-03 0.185E-02
DAV: 5 -0.242953051202E+04 -0.42155E-06 -0.61591E-05 1320 0.769E-03
578 F= -.24295305E+04 E0= -.24296150E+04 d E =-.179980E-03
trial-energy change: -0.000180 1 .order -0.000186 -0.000282 -0.000089
step: 0.5540(harm= 0.5540) dis= 0.00125 next Energy= -2429.530538 (dE=-0.206E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953050819E+04 0.34130E-05 -0.11426E-02 1704 0.129E-01 0.332E-02
DAV: 2 -0.242953053100E+04 -0.22812E-04 -0.28404E-04 2031 0.188E-02 0.178E-02
DAV: 3 -0.242953053029E+04 0.70379E-06 -0.53846E-05 1311 0.664E-03
579 F= -.24295305E+04 E0= -.24296150E+04 d E =-.198253E-03
curvature: -1.80 expect dE=-0.154E-02 dE for cont linesearch -0.581E-06
trial: gam= 1.01913 g(F)= 0.856E-03 g(S)= 0.000E+00 ort = 0.395E-04 (trialstep = 0.335E+00)
search vector abs. value= 0.596E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953065262E+04 -0.12163E-03 -0.51690E-02 1704 0.275E-01 0.672E-02
DAV: 2 -0.242953075174E+04 -0.99115E-04 -0.12550E-03 2022 0.391E-02 0.413E-02
DAV: 3 -0.242953074776E+04 0.39789E-05 -0.26195E-04 1878 0.138E-02 0.412E-02
DAV: 4 -0.242953072714E+04 0.20617E-04 -0.13559E-04 1554 0.945E-03 0.184E-02
DAV: 5 -0.242953072761E+04 -0.46895E-06 -0.54522E-05 1509 0.793E-03
580 F= -.24295307E+04 E0= -.24296154E+04 d E =-.197319E-03
trial-energy change: -0.000197 1 .order -0.000201 -0.000301 -0.000101
step: 0.5048(harm= 0.5048) dis= 0.00126 next Energy= -2429.530757 (dE=-0.226E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953073258E+04 -0.54382E-05 -0.13185E-02 1704 0.139E-01 0.346E-02
DAV: 2 -0.242953075972E+04 -0.27134E-04 -0.33903E-04 2040 0.205E-02 0.222E-02
DAV: 3 -0.242953075866E+04 0.10562E-05 -0.88995E-05 1455 0.773E-03
581 F= -.24295308E+04 E0= -.24296155E+04 d E =-.228366E-03
curvature: -1.68 expect dE=-0.126E-02 dE for cont linesearch -0.308E-05
trial: gam= 0.74026 g(F)= 0.753E-03 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.369E+00)
search vector abs. value= 0.418E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953087885E+04 -0.11913E-03 -0.43767E-02 1704 0.253E-01 0.674E-02
DAV: 2 -0.242953095657E+04 -0.77723E-04 -0.10475E-03 2040 0.363E-02 0.326E-02
DAV: 3 -0.242953094528E+04 0.11292E-04 -0.73232E-05 1635 0.923E-03 0.225E-02
DAV: 4 -0.242953094230E+04 0.29789E-05 -0.86812E-05 1347 0.829E-03
582 F= -.24295309E+04 E0= -.24296157E+04 d E =-.183643E-03
trial-energy change: -0.000184 1 .order -0.000201 -0.000307 -0.000095
step: 0.5352(harm= 0.5352) dis= 0.00109 next Energy= -2429.530981 (dE=-0.222E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953093695E+04 0.83264E-05 -0.85498E-03 1704 0.112E-01 0.323E-02
DAV: 2 -0.242953095740E+04 -0.20447E-04 -0.26332E-04 2067 0.173E-02 0.273E-02
DAV: 3 -0.242953095164E+04 0.57644E-05 -0.10656E-04 1419 0.781E-03 0.195E-02
DAV: 4 -0.242953094760E+04 0.40345E-05 -0.23307E-05 1041 0.415E-03
583 F= -.24295309E+04 E0= -.24296157E+04 d E =-.188944E-03
curvature: -1.35 expect dE=-0.108E-02 dE for cont linesearch -0.787E-06
trial: gam= 1.17980 g(F)= 0.806E-03 g(S)= 0.000E+00 ort =-0.494E-04 (trialstep = 0.259E+00)
search vector abs. value= 0.650E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953104645E+04 -0.94808E-04 -0.30232E-02 1704 0.210E-01 0.489E-02
DAV: 2 -0.242953111328E+04 -0.66835E-04 -0.81669E-04 2013 0.314E-02 0.438E-02
DAV: 3 -0.242953109732E+04 0.15963E-04 -0.24379E-04 1752 0.123E-02 0.293E-02
DAV: 4 -0.242953108815E+04 0.91635E-05 -0.55244E-05 1248 0.643E-03
584 F= -.24295311E+04 E0= -.24296157E+04 d E =-.140551E-03
trial-energy change: -0.000141 1 .order -0.000153 -0.000193 -0.000112
step: 0.6138(harm= 0.6138) dis= 0.00161 next Energy= -2429.531177 (dE=-0.229E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953105697E+04 0.40347E-04 -0.56901E-02 1704 0.288E-01 0.686E-02
DAV: 2 -0.242953117839E+04 -0.12141E-03 -0.15986E-03 2022 0.432E-02 0.636E-02
DAV: 3 -0.242953114740E+04 0.30991E-04 -0.56185E-04 2202 0.172E-02 0.417E-02
DAV: 4 -0.242953112770E+04 0.19690E-04 -0.94419E-05 1482 0.914E-03 0.170E-02
DAV: 5 -0.242953112634E+04 0.13684E-05 -0.50690E-05 1707 0.901E-03
585 F= -.24295311E+04 E0= -.24296154E+04 d E =-.178733E-03
curvature: -2.67 expect dE=-0.423E-02 dE for cont linesearch -0.100E-04
trial: gam= 1.63425 g(F)= 0.159E-02 g(S)= 0.000E+00 ort =-0.156E-03 (trialstep = 0.116E+00)
search vector abs. value= 0.184E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953123582E+04 -0.10812E-03 -0.17890E-02 1704 0.161E-01 0.371E-02
DAV: 2 -0.242953127012E+04 -0.34300E-04 -0.42235E-04 2004 0.229E-02 0.229E-02
DAV: 3 -0.242953126957E+04 0.54699E-06 -0.81459E-05 1437 0.772E-03
586 F= -.24295313E+04 E0= -.24296155E+04 d E =-.143238E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000143 1 .order -0.000144 -0.000155 -0.000133
step: 0.4648(harm= 0.8423) dis= 0.00209 next Energy= -2429.531686 (dE=-0.560E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953122875E+04 0.41372E-04 -0.16025E-01 1704 0.483E-01 0.112E-01
DAV: 2 -0.242953152461E+04 -0.29586E-03 -0.36981E-03 1986 0.673E-02 0.752E-02
DAV: 3 -0.242953151017E+04 0.14440E-04 -0.84584E-04 2310 0.237E-02 0.716E-02
DAV: 4 -0.242953144893E+04 0.61236E-04 -0.34578E-04 2148 0.151E-02 0.301E-02
DAV: 5 -0.242953145189E+04 -0.29510E-05 -0.13950E-04 1959 0.124E-02 0.200E-02
DAV: 6 -0.242953144568E+04 0.62102E-05 -0.56798E-05 1365 0.697E-03
587 F= -.24295314E+04 E0= -.24296157E+04 d E =-.319339E-03
curvature: -4.26 expect dE=-0.658E-02 dE for cont linesearch -0.642E-07
trial: gam= 0.69958 g(F)= 0.154E-02 g(S)= 0.000E+00 ort =-0.167E-04 (trialstep = 0.186E+00)
search vector abs. value= 0.105E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953163355E+04 -0.18167E-03 -0.28415E-02 1704 0.204E-01 0.508E-02
DAV: 2 -0.242953169375E+04 -0.60196E-04 -0.75119E-04 2022 0.301E-02 0.325E-02
DAV: 3 -0.242953169170E+04 0.20438E-05 -0.18724E-04 1671 0.107E-02 0.324E-02
DAV: 4 -0.242953167871E+04 0.12999E-04 -0.75517E-05 1302 0.705E-03 0.122E-02
DAV: 5 -0.242953167745E+04 0.12525E-05 -0.16981E-05 1401 0.625E-03
588 F= -.24295317E+04 E0= -.24296161E+04 d E =-.231778E-03
trial-energy change: -0.000232 1 .order -0.000228 -0.000285 -0.000172
step: 0.4687(harm= 0.4687) dis= 0.00155 next Energy= -2429.531805 (dE=-0.359E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953171264E+04 -0.33932E-04 -0.65536E-02 1704 0.309E-01 0.766E-02
DAV: 2 -0.242953184648E+04 -0.13384E-03 -0.16926E-03 2040 0.456E-02 0.488E-02
DAV: 3 -0.242953184177E+04 0.47099E-05 -0.42273E-04 2184 0.164E-02 0.498E-02
DAV: 4 -0.242953180981E+04 0.31955E-04 -0.17897E-04 1617 0.108E-02 0.187E-02
DAV: 5 -0.242953180456E+04 0.52594E-05 -0.40584E-05 1950 0.104E-02
589 F= -.24295318E+04 E0= -.24296165E+04 d E =-.358880E-03
curvature: -1.61 expect dE=-0.151E-02 dE for cont linesearch -0.108E-06
trial: gam= 0.68556 g(F)= 0.933E-03 g(S)= 0.000E+00 ort =-0.265E-04 (trialstep = 0.242E+00)
search vector abs. value= 0.585E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953194393E+04 -0.13411E-03 -0.24156E-02 1704 0.188E-01 0.466E-02
DAV: 2 -0.242953199408E+04 -0.50155E-04 -0.64158E-04 2031 0.280E-02 0.325E-02
DAV: 3 -0.242953199072E+04 0.33581E-05 -0.17171E-04 1608 0.104E-02 0.301E-02
DAV: 4 -0.242953197977E+04 0.10956E-04 -0.61037E-05 1248 0.628E-03 0.115E-02
DAV: 5 -0.242953197998E+04 -0.20926E-06 -0.19952E-05 1266 0.543E-03
590 F= -.24295320E+04 E0= -.24296168E+04 d E =-.175421E-03
trial-energy change: -0.000175 1 .order -0.000171 -0.000222 -0.000121
step: 0.5321(harm= 0.5321) dis= 0.00130 next Energy= -2429.532048 (dE=-0.243E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953200334E+04 -0.23577E-04 -0.34368E-02 1704 0.223E-01 0.556E-02
DAV: 2 -0.242953207535E+04 -0.72011E-04 -0.90362E-04 2040 0.331E-02 0.387E-02
DAV: 3 -0.242953207116E+04 0.41961E-05 -0.24892E-04 1797 0.123E-02 0.368E-02
DAV: 4 -0.242953205496E+04 0.16200E-04 -0.89676E-05 1383 0.743E-03 0.133E-02
DAV: 5 -0.242953205481E+04 0.14910E-06 -0.24093E-05 1401 0.633E-03
591 F= -.24295321E+04 E0= -.24296169E+04 d E =-.250254E-03
curvature: -1.70 expect dE=-0.150E-02 dE for cont linesearch -0.209E-06
trial: gam= 0.89737 g(F)= 0.880E-03 g(S)= 0.000E+00 ort =-0.268E-04 (trialstep = 0.300E+00)
search vector abs. value= 0.555E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953219547E+04 -0.14051E-03 -0.34369E-02 1704 0.224E-01 0.548E-02
DAV: 2 -0.242953225824E+04 -0.62775E-04 -0.81840E-04 2031 0.321E-02 0.285E-02
DAV: 3 -0.242953225459E+04 0.36512E-05 -0.10871E-04 1671 0.942E-03 0.273E-02
DAV: 4 -0.242953224680E+04 0.77964E-05 -0.76621E-05 1347 0.699E-03
592 F= -.24295322E+04 E0= -.24296169E+04 d E =-.191987E-03
trial-energy change: -0.000192 1 .order -0.000198 -0.000257 -0.000138
step: 0.6476(harm= 0.6476) dis= 0.00159 next Energy= -2429.532332 (dE=-0.277E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953222058E+04 0.34016E-04 -0.45041E-02 1704 0.256E-01 0.638E-02
DAV: 2 -0.242953229581E+04 -0.75232E-04 -0.10170E-03 2040 0.364E-02 0.337E-02
DAV: 3 -0.242953229260E+04 0.32083E-05 -0.14970E-04 1896 0.120E-02 0.341E-02
DAV: 4 -0.242953227796E+04 0.14639E-04 -0.99322E-05 1446 0.872E-03 0.177E-02
DAV: 5 -0.242953227373E+04 0.42344E-05 -0.34841E-05 1473 0.810E-03
593 F= -.24295323E+04 E0= -.24296167E+04 d E =-.218918E-03
curvature: -2.10 expect dE=-0.256E-02 dE for cont linesearch -0.104E-04
ZBRENT: interpolating
opt : 0.5555 next Energy= -2429.532281 (dE=-0.227E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953227913E+04 -0.11720E-05 -0.32991E-03 1704 0.692E-02 0.164E-02
DAV: 2 -0.242953228443E+04 -0.52952E-05 -0.83815E-05 1968 0.101E-02
594 F= -.24295323E+04 E0= -.24296167E+04 d E =-.229619E-03
curvature: -1.54 expect dE=-0.153E-02 dE for cont linesearch -0.648E-06
trial: gam= 1.16144 g(F)= 0.992E-03 g(S)= 0.000E+00 ort =-0.483E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.836E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953239425E+04 -0.11512E-03 -0.32254E-02 1704 0.217E-01 0.489E-02
DAV: 2 -0.242953245720E+04 -0.62941E-04 -0.74671E-04 2022 0.302E-02 0.224E-02
DAV: 3 -0.242953245173E+04 0.54608E-05 -0.27233E-05 1356 0.613E-03
595 F= -.24295325E+04 E0= -.24296169E+04 d E =-.167306E-03
trial-energy change: -0.000167 1 .order -0.000175 -0.000218 -0.000131
step: 0.5858(harm= 0.5858) dis= 0.00187 next Energy= -2429.532559 (dE=-0.274E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953242161E+04 0.35586E-04 -0.73264E-02 1704 0.327E-01 0.796E-02
DAV: 2 -0.242953254803E+04 -0.12642E-03 -0.16642E-03 2040 0.450E-02 0.476E-02
DAV: 3 -0.242953254626E+04 0.17618E-05 -0.35881E-04 2013 0.148E-02 0.500E-02
DAV: 4 -0.242953251768E+04 0.28582E-04 -0.18855E-04 1662 0.106E-02 0.211E-02
DAV: 5 -0.242953251604E+04 0.16381E-05 -0.44939E-05 1878 0.892E-03
596 F= -.24295325E+04 E0= -.24296170E+04 d E =-.231616E-03
curvature: -2.62 expect dE=-0.348E-02 dE for cont linesearch -0.701E-05
trial: gam= 1.25933 g(F)= 0.133E-02 g(S)= 0.000E+00 ort =-0.150E-03 (trialstep = 0.179E+00)
search vector abs. value= 0.142E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953264566E+04 -0.12798E-03 -0.30833E-02 1704 0.211E-01 0.474E-02
DAV: 2 -0.242953270084E+04 -0.55181E-04 -0.68045E-04 1986 0.290E-02 0.254E-02
DAV: 3 -0.242953269824E+04 0.26033E-05 -0.61010E-05 1509 0.780E-03
597 F= -.24295327E+04 E0= -.24296173E+04 d E =-.182194E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000182 1 .order -0.000182 -0.000204 -0.000161
step: 0.7144(harm= 0.8413) dis= 0.00308 next Energy= -2429.532997 (dE=-0.481E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953247536E+04 0.22548E-03 -0.27632E-01 1704 0.630E-01 0.144E-01
DAV: 2 -0.242953292722E+04 -0.45186E-03 -0.58267E-03 1977 0.848E-02 0.759E-02
DAV: 3 -0.242953286543E+04 0.61784E-04 -0.21951E-04 2094 0.188E-02 0.482E-02
DAV: 4 -0.242953286345E+04 0.19827E-05 -0.37879E-04 2175 0.196E-02 0.473E-02
DAV: 5 -0.242953283276E+04 0.30687E-04 -0.26162E-04 2166 0.147E-02 0.195E-02
DAV: 6 -0.242953283051E+04 0.22559E-05 -0.54877E-05 1482 0.704E-03
598 F= -.24295328E+04 E0= -.24296178E+04 d E =-.314463E-03
curvature: -5.04 expect dE=-0.116E-01 dE for cont linesearch -0.294E-04
ZBRENT: interpolating
opt : 0.5846 next Energy= -2429.532849 (dE=-0.333E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953282615E+04 0.66127E-05 -0.16205E-02 1704 0.153E-01 0.313E-02
DAV: 2 -0.242953285083E+04 -0.24684E-04 -0.33344E-04 1977 0.202E-02 0.181E-02
DAV: 3 -0.242953284783E+04 0.29993E-05 -0.24388E-05 1149 0.484E-03
599 F= -.24295328E+04 E0= -.24296179E+04 d E =-.331790E-03
curvature: -3.21 expect dE=-0.555E-02 dE for cont linesearch -0.118E-05
trial: gam= 1.17079 g(F)= 0.173E-02 g(S)= 0.000E+00 ort =-0.723E-04 (trialstep = 0.175E+00)
search vector abs. value= 0.210E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953302217E+04 -0.17134E-03 -0.41876E-02 1704 0.246E-01 0.511E-02
DAV: 2 -0.242953310707E+04 -0.84899E-04 -0.10217E-03 1968 0.347E-02 0.340E-02
DAV: 3 -0.242953310376E+04 0.33118E-05 -0.19381E-04 1743 0.106E-02 0.323E-02
DAV: 4 -0.242953309200E+04 0.11757E-04 -0.73261E-05 1293 0.671E-03 0.135E-02
DAV: 5 -0.242953309151E+04 0.49444E-06 -0.21143E-05 1311 0.605E-03
600 F= -.24295331E+04 E0= -.24296181E+04 d E =-.243673E-03
trial-energy change: -0.000244 1 .order -0.000239 -0.000289 -0.000190
step: 0.5124(harm= 0.5124) dis= 0.00269 next Energy= -2429.533270 (dE=-0.422E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953305454E+04 0.37464E-04 -0.15364E-01 1704 0.470E-01 0.102E-01
DAV: 2 -0.242953332784E+04 -0.27331E-03 -0.33800E-03 2004 0.646E-02 0.544E-02
DAV: 3 -0.242953330270E+04 0.25147E-04 -0.17171E-04 2139 0.143E-02 0.385E-02
DAV: 4 -0.242953330212E+04 0.58197E-06 -0.27034E-04 1869 0.131E-02 0.402E-02
DAV: 5 -0.242953328486E+04 0.17260E-04 -0.14190E-04 1932 0.122E-02 0.144E-02
DAV: 6 -0.242953328377E+04 0.10835E-05 -0.33956E-05 1446 0.602E-03
601 F= -.24295333E+04 E0= -.24296180E+04 d E =-.435937E-03
curvature: -3.27 expect dE=-0.426E-02 dE for cont linesearch -0.403E-06
trial: gam= 0.73175 g(F)= 0.130E-02 g(S)= 0.000E+00 ort = 0.509E-04 (trialstep = 0.243E+00)
search vector abs. value= 0.126E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953345701E+04 -0.17215E-03 -0.50684E-02 1704 0.271E-01 0.632E-02
DAV: 2 -0.242953354873E+04 -0.91726E-04 -0.11613E-03 2004 0.382E-02 0.329E-02
DAV: 3 -0.242953354331E+04 0.54219E-05 -0.10217E-04 1725 0.105E-02 0.302E-02
DAV: 4 -0.242953353452E+04 0.87945E-05 -0.86641E-05 1419 0.790E-03
602 F= -.24295335E+04 E0= -.24296181E+04 d E =-.250745E-03
trial-energy change: -0.000251 1 .order -0.000262 -0.000325 -0.000199
step: 0.6259(harm= 0.6259) dis= 0.00253 next Energy= -2429.533702 (dE=-0.419E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953343835E+04 0.10496E-03 -0.12449E-01 1704 0.425E-01 0.993E-02
DAV: 2 -0.242953365088E+04 -0.21253E-03 -0.27284E-03 2022 0.587E-02 0.522E-02
DAV: 3 -0.242953364271E+04 0.81688E-05 -0.32527E-04 2256 0.167E-02 0.511E-02
DAV: 4 -0.242953361636E+04 0.26351E-04 -0.24049E-04 1743 0.124E-02 0.292E-02
DAV: 5 -0.242953360709E+04 0.92736E-05 -0.72731E-05 1932 0.111E-02
603 F= -.24295336E+04 E0= -.24296179E+04 d E =-.323317E-03
curvature: -2.96 expect dE=-0.497E-02 dE for cont linesearch -0.209E-04
ZBRENT: interpolating
opt : 0.5234 next Energy= -2429.533622 (dE=-0.339E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953361089E+04 0.54733E-05 -0.90267E-03 1704 0.114E-01 0.252E-02
DAV: 2 -0.242953362509E+04 -0.14204E-04 -0.20449E-04 1977 0.158E-02 0.152E-02
DAV: 3 -0.242953362292E+04 0.21746E-05 -0.25188E-05 1131 0.453E-03
604 F= -.24295336E+04 E0= -.24296179E+04 d E =-.339147E-03
curvature: -2.17 expect dE=-0.263E-02 dE for cont linesearch -0.997E-06
trial: gam= 1.04460 g(F)= 0.121E-02 g(S)= 0.000E+00 ort =-0.763E-04 (trialstep = 0.255E+00)
search vector abs. value= 0.149E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953374299E+04 -0.11789E-03 -0.68455E-02 1704 0.314E-01 0.665E-02
DAV: 2 -0.242953387250E+04 -0.12952E-03 -0.15234E-03 1959 0.429E-02 0.348E-02
DAV: 3 -0.242953386866E+04 0.38451E-05 -0.14519E-04 1815 0.108E-02 0.342E-02
DAV: 4 -0.242953385681E+04 0.11850E-04 -0.99544E-05 1428 0.785E-03 0.185E-02
DAV: 5 -0.242953385358E+04 0.32334E-05 -0.29074E-05 1482 0.750E-03
605 F= -.24295339E+04 E0= -.24296183E+04 d E =-.230657E-03
trial-energy change: -0.000231 1 .order -0.000227 -0.000289 -0.000164
step: 0.5900(harm= 0.5900) dis= 0.00265 next Energy= -2429.533958 (dE=-0.335E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953378651E+04 0.70296E-04 -0.11865E-01 1704 0.414E-01 0.907E-02
DAV: 2 -0.242953399782E+04 -0.21131E-03 -0.25670E-03 1968 0.561E-02 0.448E-02
DAV: 3 -0.242953397725E+04 0.20569E-04 -0.70960E-05 2040 0.115E-02 0.298E-02
DAV: 4 -0.242953398259E+04 -0.53341E-05 -0.16887E-04 1779 0.118E-02 0.390E-02
DAV: 5 -0.242953396300E+04 0.19591E-04 -0.11533E-04 1590 0.105E-02 0.730E-03
DAV: 6 -0.242953396445E+04 -0.14497E-05 -0.16053E-05 1266 0.471E-03
606 F= -.24295340E+04 E0= -.24296187E+04 d E =-.341529E-03
curvature: -3.86 expect dE=-0.602E-02 dE for cont linesearch -0.844E-07
trial: gam= 1.14059 g(F)= 0.156E-02 g(S)= 0.000E+00 ort = 0.180E-04 (trialstep = 0.228E+00)
search vector abs. value= 0.209E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953412879E+04 -0.16579E-03 -0.76182E-02 1704 0.331E-01 0.726E-02
DAV: 2 -0.242953426508E+04 -0.13629E-03 -0.16870E-03 1995 0.454E-02 0.372E-02
DAV: 3 -0.242953425320E+04 0.11880E-04 -0.97506E-05 1851 0.106E-02 0.263E-02
DAV: 4 -0.242953424896E+04 0.42390E-05 -0.10166E-04 1437 0.883E-03 0.208E-02
DAV: 5 -0.242953424474E+04 0.42190E-05 -0.56675E-05 1338 0.831E-03
607 F= -.24295342E+04 E0= -.24296191E+04 d E =-.280291E-03
trial-energy change: -0.000280 1 .order -0.000286 -0.000361 -0.000212
step: 0.5520(harm= 0.5520) dis= 0.00294 next Energy= -2429.534401 (dE=-0.436E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953414347E+04 0.10549E-03 -0.15293E-01 1704 0.469E-01 0.103E-01
DAV: 2 -0.242953441729E+04 -0.27382E-03 -0.33845E-03 2004 0.644E-02 0.532E-02
DAV: 3 -0.242953439634E+04 0.20955E-04 -0.23824E-04 2103 0.155E-02 0.387E-02
DAV: 4 -0.242953438440E+04 0.11934E-04 -0.20017E-04 1671 0.120E-02 0.281E-02
DAV: 5 -0.242953437913E+04 0.52708E-05 -0.10921E-04 1878 0.113E-02 0.199E-02
DAV: 6 -0.242953437495E+04 0.41792E-05 -0.44193E-05 1194 0.606E-03
608 F= -.24295344E+04 E0= -.24296193E+04 d E =-.410504E-03
curvature: -3.65 expect dE=-0.547E-02 dE for cont linesearch -0.127E-05
trial: gam= 1.03000 g(F)= 0.150E-02 g(S)= 0.000E+00 ort =-0.852E-04 (trialstep = 0.261E+00)
search vector abs. value= 0.235E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953450154E+04 -0.12241E-03 -0.10457E-01 1704 0.387E-01 0.797E-02
DAV: 2 -0.242953468940E+04 -0.18786E-03 -0.22940E-03 1959 0.527E-02 0.454E-02
DAV: 3 -0.242953467762E+04 0.11783E-04 -0.18837E-04 2031 0.130E-02 0.348E-02
DAV: 4 -0.242953466787E+04 0.97562E-05 -0.14179E-04 1473 0.101E-02 0.248E-02
DAV: 5 -0.242953466655E+04 0.13197E-05 -0.85859E-05 1770 0.979E-03
609 F= -.24295347E+04 E0= -.24296195E+04 d E =-.291594E-03
trial-energy change: -0.000292 1 .order -0.000282 -0.000367 -0.000197
step: 0.5629(harm= 0.5629) dis= 0.00317 next Energy= -2429.534771 (dE=-0.396E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953456812E+04 0.99748E-04 -0.14016E-01 1704 0.448E-01 0.927E-02
DAV: 2 -0.242953481453E+04 -0.24641E-03 -0.30466E-03 1977 0.610E-02 0.528E-02
DAV: 3 -0.242953479989E+04 0.14639E-04 -0.27961E-04 2085 0.160E-02 0.416E-02
DAV: 4 -0.242953478305E+04 0.16837E-04 -0.18961E-04 1536 0.119E-02 0.285E-02
DAV: 5 -0.242953478009E+04 0.29643E-05 -0.11687E-04 1887 0.122E-02 0.237E-02
DAV: 6 -0.242953477290E+04 0.71908E-05 -0.59594E-05 1401 0.683E-03
610 F= -.24295348E+04 E0= -.24296192E+04 d E =-.397947E-03
curvature: -4.70 expect dE=-0.800E-02 dE for cont linesearch -0.121E-06
trial: gam= 1.00671 g(F)= 0.170E-02 g(S)= 0.000E+00 ort =-0.246E-04 (trialstep = 0.296E+00)
search vector abs. value= 0.255E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953487726E+04 -0.97175E-04 -0.15703E-01 1704 0.476E-01 0.103E-01
DAV: 2 -0.242953515935E+04 -0.28208E-03 -0.34196E-03 1968 0.647E-02 0.516E-02
DAV: 3 -0.242953513228E+04 0.27069E-04 -0.79491E-05 2085 0.120E-02 0.321E-02
DAV: 4 -0.242953513568E+04 -0.34022E-05 -0.15670E-04 2085 0.137E-02 0.343E-02
DAV: 5 -0.242953512127E+04 0.14413E-04 -0.10742E-04 1599 0.926E-03 0.113E-02
DAV: 6 -0.242953512137E+04 -0.10029E-06 -0.15256E-05 1041 0.403E-03
611 F= -.24295351E+04 E0= -.24296195E+04 d E =-.348471E-03
trial-energy change: -0.000348 1 .order -0.000349 -0.000497 -0.000200
step: 0.4959(harm= 0.4959) dis= 0.00291 next Energy= -2429.535189 (dE=-0.416E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953507606E+04 0.45214E-04 -0.71181E-02 1704 0.321E-01 0.713E-02
DAV: 2 -0.242953520578E+04 -0.12973E-03 -0.15619E-03 1968 0.437E-02 0.350E-02
DAV: 3 -0.242953519412E+04 0.11658E-04 -0.42741E-05 1725 0.848E-03 0.231E-02
DAV: 4 -0.242953519827E+04 -0.41460E-05 -0.10337E-04 1500 0.923E-03 0.296E-02
DAV: 5 -0.242953518776E+04 0.10515E-04 -0.64236E-05 1356 0.747E-03 0.622E-03
DAV: 6 -0.242953518860E+04 -0.84784E-06 -0.96748E-06 1032 0.329E-03
612 F= -.24295352E+04 E0= -.24296195E+04 d E =-.415704E-03
curvature: -3.77 expect dE=-0.526E-02 dE for cont linesearch -0.905E-08
trial: gam= 0.80602 g(F)= 0.140E-02 g(S)= 0.000E+00 ort = 0.783E-05 (trialstep = 0.336E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953529588E+04 -0.10812E-03 -0.14731E-01 1704 0.460E-01 0.101E-01
DAV: 2 -0.242953556281E+04 -0.26693E-03 -0.33083E-03 1968 0.630E-02 0.544E-02
DAV: 3 -0.242953554376E+04 0.19050E-04 -0.35038E-04 2103 0.167E-02 0.432E-02
DAV: 4 -0.242953552312E+04 0.20637E-04 -0.19766E-04 1572 0.123E-02 0.282E-02
DAV: 5 -0.242953552201E+04 0.11128E-05 -0.12137E-04 1896 0.121E-02 0.256E-02
DAV: 6 -0.242953551346E+04 0.85467E-05 -0.64460E-05 1410 0.704E-03
613 F= -.24295355E+04 E0= -.24296201E+04 d E =-.324860E-03
trial-energy change: -0.000325 1 .order -0.000324 -0.000472 -0.000177
step: 0.5372(harm= 0.5372) dis= 0.00269 next Energy= -2429.535566 (dE=-0.377E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953548803E+04 0.33977E-04 -0.52714E-02 1704 0.275E-01 0.619E-02
DAV: 2 -0.242953558417E+04 -0.96136E-04 -0.12108E-03 1986 0.383E-02 0.329E-02
DAV: 3 -0.242953557649E+04 0.76819E-05 -0.13631E-04 1770 0.107E-02 0.261E-02
DAV: 4 -0.242953556807E+04 0.84191E-05 -0.74414E-05 1329 0.791E-03
614 F= -.24295356E+04 E0= -.24296204E+04 d E =-.379465E-03
curvature: -3.44 expect dE=-0.408E-02 dE for cont linesearch -0.394E-05
trial: gam= 0.79618 g(F)= 0.119E-02 g(S)= 0.000E+00 ort = 0.143E-03 (trialstep = 0.376E+00)
search vector abs. value= 0.128E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953566430E+04 -0.87807E-04 -0.12942E-01 1704 0.432E-01 0.987E-02
DAV: 2 -0.242953589282E+04 -0.22852E-03 -0.28816E-03 1995 0.595E-02 0.559E-02
DAV: 3 -0.242953588998E+04 0.28361E-05 -0.44846E-04 2301 0.174E-02 0.581E-02
DAV: 4 -0.242953585351E+04 0.36471E-04 -0.26025E-04 1761 0.126E-02 0.274E-02
DAV: 5 -0.242953584972E+04 0.37934E-05 -0.67505E-05 1941 0.103E-02
615 F= -.24295358E+04 E0= -.24296207E+04 d E =-.281649E-03
trial-energy change: -0.000282 1 .order -0.000281 -0.000490 -0.000072
step: 0.4416(harm= 0.4416) dis= 0.00183 next Energy= -2429.535855 (dE=-0.287E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953585538E+04 -0.18649E-05 -0.39873E-03 1725 0.759E-02 0.194E-02
DAV: 2 -0.242953586300E+04 -0.76209E-05 -0.98683E-05 1977 0.112E-02
616 F= -.24295359E+04 E0= -.24296207E+04 d E =-.294928E-03
curvature: -2.17 expect dE=-0.167E-02 dE for cont linesearch -0.211E-05
trial: gam= 0.55706 g(F)= 0.767E-03 g(S)= 0.000E+00 ort = 0.111E-03 (trialstep = 0.389E+00)
search vector abs. value= 0.486E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953597828E+04 -0.12291E-03 -0.52610E-02 1704 0.276E-01 0.709E-02
DAV: 2 -0.242953607051E+04 -0.92226E-04 -0.12270E-03 2031 0.393E-02 0.349E-02
DAV: 3 -0.242953605824E+04 0.12272E-04 -0.80053E-05 1860 0.109E-02 0.270E-02
DAV: 4 -0.242953605430E+04 0.39429E-05 -0.10017E-04 1500 0.883E-03 0.235E-02
DAV: 5 -0.242953604669E+04 0.76029E-05 -0.49029E-05 1383 0.839E-03
617 F= -.24295360E+04 E0= -.24296207E+04 d E =-.183695E-03
trial-energy change: -0.000184 1 .order -0.000192 -0.000323 -0.000061
step: 0.4802(harm= 0.4802) dis= 0.00114 next Energy= -2429.536062 (dE=-0.199E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953604435E+04 0.99441E-05 -0.28273E-03 1734 0.641E-02 0.183E-02
DAV: 2 -0.242953604874E+04 -0.43889E-05 -0.75825E-05 2031 0.102E-02
618 F= -.24295360E+04 E0= -.24296206E+04 d E =-.185743E-03
curvature: -1.41 expect dE=-0.812E-03 dE for cont linesearch -0.513E-06
trial: gam= 0.85898 g(F)= 0.576E-03 g(S)= 0.000E+00 ort =-0.421E-04 (trialstep = 0.408E+00)
search vector abs. value= 0.409E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953611657E+04 -0.72217E-04 -0.48293E-02 1704 0.265E-01 0.648E-02
DAV: 2 -0.242953620195E+04 -0.85384E-04 -0.11045E-03 2013 0.370E-02 0.348E-02
DAV: 3 -0.242953619622E+04 0.57282E-05 -0.12907E-04 1752 0.109E-02 0.308E-02
DAV: 4 -0.242953618569E+04 0.10534E-04 -0.90726E-05 1401 0.834E-03 0.188E-02
DAV: 5 -0.242953618498E+04 0.71374E-06 -0.52118E-05 1302 0.722E-03
619 F= -.24295362E+04 E0= -.24296207E+04 d E =-.136236E-03
trial-energy change: -0.000136 1 .order -0.000139 -0.000220 -0.000057
step: 0.5505(harm= 0.5505) dis= 0.00119 next Energy= -2429.536197 (dE=-0.149E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953617961E+04 0.60766E-05 -0.58802E-03 1716 0.923E-02 0.234E-02
DAV: 2 -0.242953619075E+04 -0.11135E-04 -0.13551E-04 2022 0.131E-02 0.110E-02
DAV: 3 -0.242953619037E+04 0.37355E-06 -0.11218E-05 1032 0.353E-03
620 F= -.24295362E+04 E0= -.24296207E+04 d E =-.141635E-03
curvature: -2.09 expect dE=-0.162E-02 dE for cont linesearch -0.169E-08
trial: gam= 1.09779 g(F)= 0.776E-03 g(S)= 0.000E+00 ort =-0.182E-05 (trialstep = 0.313E+00)
search vector abs. value= 0.570E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953630010E+04 -0.10935E-03 -0.40445E-02 1704 0.241E-01 0.593E-02
DAV: 2 -0.242953636836E+04 -0.68260E-04 -0.89228E-04 2013 0.333E-02 0.291E-02
DAV: 3 -0.242953635834E+04 0.10019E-04 -0.37771E-05 1563 0.820E-03 0.201E-02
DAV: 4 -0.242953635879E+04 -0.44180E-06 -0.76022E-05 1392 0.800E-03
621 F= -.24295364E+04 E0= -.24296210E+04 d E =-.168411E-03
trial-energy change: -0.000168 1 .order -0.000172 -0.000242 -0.000103
step: 0.5432(harm= 0.5432) dis= 0.00139 next Energy= -2429.536401 (dE=-0.210E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953634765E+04 0.10697E-04 -0.21485E-02 1704 0.176E-01 0.440E-02
DAV: 2 -0.242953638316E+04 -0.35511E-04 -0.48177E-04 2031 0.248E-02 0.236E-02
DAV: 3 -0.242953638183E+04 0.13290E-05 -0.91704E-05 1554 0.846E-03
622 F= -.24295364E+04 E0= -.24296213E+04 d E =-.191454E-03
curvature: -2.00 expect dE=-0.148E-02 dE for cont linesearch -0.719E-07
trial: gam= 0.94076 g(F)= 0.739E-03 g(S)= 0.000E+00 ort =-0.143E-04 (trialstep = 0.356E+00)
search vector abs. value= 0.576E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953646946E+04 -0.86304E-04 -0.49712E-02 1704 0.267E-01 0.666E-02
DAV: 2 -0.242953655018E+04 -0.80717E-04 -0.10902E-03 2022 0.369E-02 0.346E-02
DAV: 3 -0.242953653698E+04 0.13199E-04 -0.44037E-05 1752 0.854E-03 0.215E-02
DAV: 4 -0.242953653948E+04 -0.25008E-05 -0.10160E-04 1491 0.870E-03 0.256E-02
DAV: 5 -0.242953653184E+04 0.76376E-05 -0.58872E-05 1248 0.636E-03
623 F= -.24295365E+04 E0= -.24296215E+04 d E =-.150015E-03
trial-energy change: -0.000150 1 .order -0.000167 -0.000258 -0.000076
step: 0.5032(harm= 0.5032) dis= 0.00131 next Energy= -2429.536564 (dE=-0.182E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953653265E+04 0.68327E-05 -0.85823E-03 1716 0.111E-01 0.282E-02
DAV: 2 -0.242953654868E+04 -0.16035E-04 -0.20400E-04 2022 0.159E-02 0.137E-02
DAV: 3 -0.242953654767E+04 0.10097E-05 -0.20367E-05 1068 0.434E-03
624 F= -.24295365E+04 E0= -.24296215E+04 d E =-.165845E-03
curvature: -2.00 expect dE=-0.159E-02 dE for cont linesearch -0.209E-06
trial: gam= 0.88608 g(F)= 0.794E-03 g(S)= 0.000E+00 ort = 0.246E-04 (trialstep = 0.385E+00)
search vector abs. value= 0.536E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953666093E+04 -0.11224E-03 -0.53006E-02 1704 0.276E-01 0.724E-02
DAV: 2 -0.242953676518E+04 -0.10425E-03 -0.13710E-03 2031 0.415E-02 0.522E-02
DAV: 3 -0.242953675507E+04 0.10114E-04 -0.44204E-04 2229 0.169E-02 0.477E-02
DAV: 4 -0.242953672554E+04 0.29526E-04 -0.14663E-04 1599 0.105E-02 0.175E-02
DAV: 5 -0.242953672397E+04 0.15710E-05 -0.50106E-05 1815 0.904E-03
625 F= -.24295367E+04 E0= -.24296214E+04 d E =-.176293E-03
trial-energy change: -0.000176 1 .order -0.000174 -0.000314 -0.000034
step: 0.4321(harm= 0.4321) dis= 0.00108 next Energy= -2429.536724 (dE=-0.176E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953672394E+04 0.15958E-05 -0.81577E-04 1743 0.342E-02 0.110E-02
DAV: 2 -0.242953672444E+04 -0.49832E-06 -0.22867E-05 1428 0.611E-03
626 F= -.24295367E+04 E0= -.24296213E+04 d E =-.176767E-03
curvature: -1.42 expect dE=-0.834E-03 dE for cont linesearch -0.216E-06
trial: gam= 0.64413 g(F)= 0.588E-03 g(S)= 0.000E+00 ort = 0.286E-04 (trialstep = 0.394E+00)
search vector abs. value= 0.285E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953682113E+04 -0.97185E-04 -0.32659E-02 1704 0.218E-01 0.621E-02
DAV: 2 -0.242953689043E+04 -0.69297E-04 -0.91136E-04 2049 0.330E-02 0.405E-02
DAV: 3 -0.242953688692E+04 0.35094E-05 -0.31099E-04 1842 0.137E-02 0.409E-02
DAV: 4 -0.242953686548E+04 0.21438E-04 -0.10663E-04 1500 0.854E-03 0.132E-02
DAV: 5 -0.242953686528E+04 0.19418E-06 -0.25790E-05 1419 0.659E-03
627 F= -.24295369E+04 E0= -.24296214E+04 d E =-.140843E-03
trial-energy change: -0.000141 1 .order -0.000138 -0.000239 -0.000036
step: 0.4643(harm= 0.4643) dis= 0.00084 next Energy= -2429.536865 (dE=-0.141E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953686728E+04 -0.18046E-05 -0.10363E-03 1752 0.388E-02 0.122E-02
DAV: 2 -0.242953686917E+04 -0.18879E-05 -0.26814E-05 1374 0.602E-03
628 F= -.24295369E+04 E0= -.24296214E+04 d E =-.144729E-03
curvature: -1.09 expect dE=-0.515E-03 dE for cont linesearch -0.452E-07
trial: gam= 0.78392 g(F)= 0.472E-03 g(S)= 0.000E+00 ort = 0.109E-04 (trialstep = 0.408E+00)
search vector abs. value= 0.224E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953695424E+04 -0.86954E-04 -0.27239E-02 1704 0.198E-01 0.535E-02
DAV: 2 -0.242953700347E+04 -0.49233E-04 -0.67244E-04 2049 0.286E-02 0.266E-02
DAV: 3 -0.242953699874E+04 0.47309E-05 -0.96515E-05 1527 0.906E-03
629 F= -.24295370E+04 E0= -.24296217E+04 d E =-.129568E-03
trial-energy change: -0.000130 1 .order -0.000131 -0.000196 -0.000067
step: 0.6179(harm= 0.6179) dis= 0.00101 next Energy= -2429.537018 (dE=-0.148E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953699339E+04 0.10080E-04 -0.70927E-03 1716 0.101E-01 0.339E-02
DAV: 2 -0.242953700218E+04 -0.87877E-05 -0.19967E-04 2058 0.160E-02 0.263E-02
DAV: 3 -0.242953699745E+04 0.47302E-05 -0.96706E-05 1437 0.831E-03
630 F= -.24295370E+04 E0= -.24296219E+04 d E =-.128276E-03
curvature: -1.44 expect dE=-0.868E-03 dE for cont linesearch -0.638E-06
trial: gam= 1.29273 g(F)= 0.603E-03 g(S)= 0.000E+00 ort =-0.315E-04 (trialstep = 0.237E+00)
search vector abs. value= 0.426E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953706752E+04 -0.65346E-04 -0.16375E-02 1704 0.154E-01 0.394E-02
DAV: 2 -0.242953709678E+04 -0.29253E-04 -0.40506E-04 2040 0.223E-02 0.270E-02
DAV: 3 -0.242953709334E+04 0.34358E-05 -0.10567E-04 1455 0.895E-03 0.236E-02
DAV: 4 -0.242953708646E+04 0.68832E-05 -0.44892E-05 1158 0.561E-03
631 F= -.24295371E+04 E0= -.24296220E+04 d E =-.890105E-04
trial-energy change: -0.000089 1 .order -0.000108 -0.000133 -0.000082
step: 0.6213(harm= 0.6213) dis= 0.00143 next Energy= -2429.537172 (dE=-0.175E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953707108E+04 0.22264E-04 -0.43377E-02 1704 0.251E-01 0.619E-02
DAV: 2 -0.242953715927E+04 -0.88193E-04 -0.11345E-03 2049 0.363E-02 0.502E-02
DAV: 3 -0.242953714432E+04 0.14947E-04 -0.35571E-04 1887 0.142E-02 0.398E-02
DAV: 4 -0.242953712613E+04 0.18190E-04 -0.96658E-05 1437 0.819E-03 0.144E-02
DAV: 5 -0.242953712564E+04 0.49002E-06 -0.25943E-05 1572 0.687E-03
632 F= -.24295371E+04 E0= -.24296220E+04 d E =-.128196E-03
curvature: -2.36 expect dE=-0.275E-02 dE for cont linesearch -0.819E-05
trial: gam= 1.66419 g(F)= 0.117E-02 g(S)= 0.000E+00 ort =-0.122E-03 (trialstep = 0.106E+00)
search vector abs. value= 0.126E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953720711E+04 -0.80976E-04 -0.92580E-03 1716 0.115E-01 0.266E-02
DAV: 2 -0.242953722326E+04 -0.16154E-04 -0.20438E-04 2004 0.160E-02 0.135E-02
DAV: 3 -0.242953722170E+04 0.15624E-05 -0.98739E-06 1077 0.378E-03
633 F= -.24295372E+04 E0= -.24296221E+04 d E =-.960582E-04
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000096 1 .order -0.000095 -0.000102 -0.000087
step: 0.4254(harm= 0.7055) dis= 0.00171 next Energy= -2429.537465 (dE=-0.340E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953725337E+04 -0.30103E-04 -0.82395E-02 1704 0.345E-01 0.795E-02
DAV: 2 -0.242953738634E+04 -0.13297E-03 -0.17475E-03 2022 0.466E-02 0.424E-02
DAV: 3 -0.242953737298E+04 0.13364E-04 -0.14227E-04 2031 0.127E-02 0.363E-02
DAV: 4 -0.242953736452E+04 0.84605E-05 -0.16793E-04 1590 0.103E-02 0.277E-02
DAV: 5 -0.242953735395E+04 0.10563E-04 -0.54472E-05 1725 0.996E-03 0.738E-03
DAV: 6 -0.242953735401E+04 -0.56083E-07 -0.19147E-05 1221 0.481E-03
634 F= -.24295374E+04 E0= -.24296219E+04 d E =-.228366E-03
curvature: -3.60 expect dE=-0.371E-02 dE for cont linesearch -0.191E-05
trial: gam= 0.54862 g(F)= 0.103E-02 g(S)= 0.000E+00 ort = 0.816E-04 (trialstep = 0.170E+00)
search vector abs. value= 0.490E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953748284E+04 -0.12889E-03 -0.11078E-02 1716 0.127E-01 0.370E-02
DAV: 2 -0.242953750649E+04 -0.23650E-04 -0.30859E-04 2040 0.193E-02 0.200E-02
DAV: 3 -0.242953750677E+04 -0.28133E-06 -0.79760E-05 1455 0.744E-03
635 F= -.24295375E+04 E0= -.24296220E+04 d E =-.152761E-03
trial-energy change: -0.000153 1 .order -0.000153 -0.000183 -0.000122
step: 0.5112(harm= 0.5112) dis= 0.00128 next Energy= -2429.537629 (dE=-0.275E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953751144E+04 -0.49467E-05 -0.44098E-02 1704 0.254E-01 0.761E-02
DAV: 2 -0.242953759175E+04 -0.80315E-04 -0.11634E-03 2031 0.380E-02 0.417E-02
DAV: 3 -0.242953759132E+04 0.43129E-06 -0.32974E-04 2031 0.155E-02 0.466E-02
DAV: 4 -0.242953756228E+04 0.29042E-04 -0.17021E-04 1680 0.105E-02 0.176E-02
DAV: 5 -0.242953756094E+04 0.13387E-05 -0.45894E-05 1689 0.856E-03
636 F= -.24295376E+04 E0= -.24296222E+04 d E =-.206930E-03
curvature: -1.16 expect dE=-0.966E-03 dE for cont linesearch -0.182E-04
ZBRENT: interpolating
opt : 0.4163 next Energy= -2429.537574 (dE=-0.220E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953756988E+04 -0.76024E-05 -0.34947E-03 1716 0.713E-02 0.199E-02
DAV: 2 -0.242953757662E+04 -0.67381E-05 -0.10057E-04 1995 0.110E-02 0.132E-02
DAV: 3 -0.242953757575E+04 0.87018E-06 -0.28764E-05 1023 0.423E-03
637 F= -.24295376E+04 E0= -.24296222E+04 d E =-.221739E-03
curvature: -0.84 expect dE=-0.451E-03 dE for cont linesearch -0.112E-05
trial: gam= 0.69068 g(F)= 0.537E-03 g(S)= 0.000E+00 ort =-0.808E-04 (trialstep = 0.219E+00)
search vector abs. value= 0.276E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953764609E+04 -0.69476E-04 -0.95813E-03 1716 0.118E-01 0.284E-02
DAV: 2 -0.242953766497E+04 -0.18879E-04 -0.23364E-04 2031 0.169E-02 0.140E-02
DAV: 3 -0.242953766392E+04 0.10499E-05 -0.29835E-05 1149 0.484E-03
638 F= -.24295377E+04 E0= -.24296224E+04 d E =-.881753E-04
trial-energy change: -0.000088 1 .order -0.000090 -0.000106 -0.000075
step: 0.7506(harm= 0.7506) dis= 0.00157 next Energy= -2429.537756 (dE=-0.181E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953764563E+04 0.19339E-04 -0.55730E-02 1704 0.284E-01 0.727E-02
DAV: 2 -0.242953773722E+04 -0.91584E-04 -0.12712E-03 2031 0.398E-02 0.373E-02
DAV: 3 -0.242953772583E+04 0.11386E-04 -0.14812E-04 1959 0.115E-02 0.317E-02
DAV: 4 -0.242953771621E+04 0.96254E-05 -0.12507E-04 1563 0.905E-03 0.225E-02
DAV: 5 -0.242953771184E+04 0.43652E-05 -0.59959E-05 1428 0.860E-03
639 F= -.24295377E+04 E0= -.24296226E+04 d E =-.136093E-03
curvature: -2.16 expect dE=-0.227E-02 dE for cont linesearch -0.731E-05
trial: gam= 1.86367 g(F)= 0.105E-02 g(S)= 0.000E+00 ort =-0.968E-04 (trialstep = 0.875E-01)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953776927E+04 -0.53063E-04 -0.54114E-03 1716 0.881E-02 0.205E-02
DAV: 2 -0.242953777883E+04 -0.95647E-05 -0.12518E-04 2004 0.125E-02 0.120E-02
DAV: 3 -0.242953777880E+04 0.34925E-07 -0.21508E-05 1032 0.405E-03
640 F= -.24295378E+04 E0= -.24296227E+04 d E =-.669580E-04
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000067 1 .order -0.000071 -0.000076 -0.000067
step: 0.3499(harm= 0.7169) dis= 0.00145 next Energy= -2429.538024 (dE=-0.312E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953785218E+04 -0.73346E-04 -0.48795E-02 1704 0.265E-01 0.592E-02
DAV: 2 -0.242953793388E+04 -0.81703E-04 -0.10528E-03 2013 0.358E-02 0.357E-02
DAV: 3 -0.242953793146E+04 0.24195E-05 -0.16313E-04 1689 0.110E-02 0.361E-02
DAV: 4 -0.242953791758E+04 0.13882E-04 -0.11031E-04 1455 0.820E-03 0.174E-02
DAV: 5 -0.242953791686E+04 0.72111E-06 -0.32322E-05 1437 0.676E-03
641 F= -.24295379E+04 E0= -.24296228E+04 d E =-.205019E-03
curvature: -2.80 expect dE=-0.241E-02 dE for cont linesearch -0.259E-04
ZBRENT: increasing intervall
opt : 0.8747 next Energy= -2429.537840 (dE=-0.128E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953760509E+04 0.31249E-03 -0.19581E-01 1704 0.530E-01 0.115E-01
DAV: 2 -0.242953795971E+04 -0.35461E-03 -0.43891E-03 2004 0.728E-02 0.709E-02
DAV: 3 -0.242953795391E+04 0.57963E-05 -0.76272E-04 2391 0.230E-02 0.739E-02
DAV: 4 -0.242953789291E+04 0.61000E-04 -0.41838E-04 2184 0.156E-02 0.322E-02
DAV: 5 -0.242953789193E+04 0.98012E-06 -0.13563E-04 1968 0.136E-02 0.189E-02
DAV: 6 -0.242953788682E+04 0.51070E-05 -0.58970E-05 1473 0.717E-03
642 F= -.24295379E+04 E0= -.24296225E+04 d E =-.174981E-03
curvature: 8.32 expect dE= 0.223E-01 dE for cont linesearch 0.187E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5550 next Energy= -2429.537949 (dE=-0.237E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953785823E+04 0.33700E-04 -0.72459E-02 1704 0.322E-01 0.672E-02
DAV: 2 -0.242953798181E+04 -0.12358E-03 -0.15783E-03 1986 0.436E-02 0.439E-02
DAV: 3 -0.242953797672E+04 0.50873E-05 -0.28196E-04 1941 0.134E-02 0.434E-02
DAV: 4 -0.242953795459E+04 0.22130E-04 -0.13323E-04 1572 0.921E-03 0.188E-02
DAV: 5 -0.242953795340E+04 0.11899E-05 -0.41018E-05 1707 0.756E-03
643 F= -.24295380E+04 E0= -.24296226E+04 d E =-.241562E-03
curvature: -1.41 expect dE=-0.171E-02 dE for cont linesearch -0.105E-05
trial: gam= 0.79637 g(F)= 0.122E-02 g(S)= 0.000E+00 ort = 0.877E-04 (trialstep = 0.181E+00)
search vector abs. value= 0.788E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953810646E+04 -0.15187E-03 -0.19153E-02 1704 0.167E-01 0.421E-02
DAV: 2 -0.242953814095E+04 -0.34491E-04 -0.45758E-04 2031 0.239E-02 0.213E-02
DAV: 3 -0.242953813877E+04 0.21876E-05 -0.63919E-05 1392 0.729E-03
644 F= -.24295381E+04 E0= -.24296227E+04 d E =-.185363E-03
trial-energy change: -0.000185 1 .order -0.000191 -0.000233 -0.000150
step: 0.5108(harm= 0.5108) dis= 0.00175 next Energy= -2429.538282 (dE=-0.328E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953815363E+04 -0.12680E-04 -0.63559E-02 1704 0.304E-01 0.809E-02
DAV: 2 -0.242953825326E+04 -0.99623E-04 -0.14530E-03 2031 0.431E-02 0.401E-02
DAV: 3 -0.242953823635E+04 0.16911E-04 -0.12687E-04 2103 0.124E-02 0.319E-02
DAV: 4 -0.242953822993E+04 0.64142E-05 -0.15811E-04 1689 0.104E-02 0.283E-02
DAV: 5 -0.242953822008E+04 0.98507E-05 -0.63243E-05 1536 0.910E-03
645 F= -.24295382E+04 E0= -.24296226E+04 d E =-.266677E-03
curvature: -1.57 expect dE=-0.128E-02 dE for cont linesearch -0.454E-05
trial: gam= 0.89830 g(F)= 0.819E-03 g(S)= 0.000E+00 ort =-0.151E-03 (trialstep = 0.247E+00)
search vector abs. value= 0.691E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953830891E+04 -0.78978E-04 -0.27270E-02 1704 0.198E-01 0.465E-02
DAV: 2 -0.242953836353E+04 -0.54620E-04 -0.69322E-04 2022 0.284E-02 0.341E-02
DAV: 3 -0.242953835913E+04 0.44045E-05 -0.18643E-04 1653 0.105E-02 0.296E-02
DAV: 4 -0.242953834917E+04 0.99582E-05 -0.53287E-05 1212 0.627E-03
646 F= -.24295383E+04 E0= -.24296228E+04 d E =-.129086E-03
trial-energy change: -0.000129 1 .order -0.000139 -0.000169 -0.000110
step: 0.7041(harm= 0.7041) dis= 0.00230 next Energy= -2429.538461 (dE=-0.240E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953827930E+04 0.79821E-04 -0.92818E-02 1704 0.365E-01 0.854E-02
DAV: 2 -0.242953846021E+04 -0.18091E-03 -0.22990E-03 2022 0.517E-02 0.670E-02
DAV: 3 -0.242953843943E+04 0.20779E-04 -0.67712E-04 2283 0.195E-02 0.558E-02
DAV: 4 -0.242953840380E+04 0.35633E-04 -0.17564E-04 1662 0.115E-02 0.212E-02
DAV: 5 -0.242953840516E+04 -0.13661E-05 -0.65900E-05 1950 0.101E-02
647 F= -.24295384E+04 E0= -.24296230E+04 d E =-.185083E-03
curvature: -3.56 expect dE=-0.578E-02 dE for cont linesearch -0.206E-04
ZBRENT: interpolating
opt : 0.5620 next Energy= -2429.538419 (dE=-0.199E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953840191E+04 0.18848E-05 -0.90489E-03 1704 0.114E-01 0.255E-02
DAV: 2 -0.242953841959E+04 -0.17679E-04 -0.24292E-04 2022 0.167E-02 0.230E-02
DAV: 3 -0.242953841455E+04 0.50429E-05 -0.63247E-05 1248 0.613E-03
648 F= -.24295384E+04 E0= -.24296230E+04 d E =-.194468E-03
curvature: -2.45 expect dE=-0.300E-02 dE for cont linesearch -0.343E-06
trial: gam= 1.04976 g(F)= 0.122E-02 g(S)= 0.000E+00 ort =-0.311E-04 (trialstep = 0.244E+00)
search vector abs. value= 0.877E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953856727E+04 -0.14767E-03 -0.35970E-02 1704 0.228E-01 0.551E-02
DAV: 2 -0.242953863733E+04 -0.70060E-04 -0.86710E-04 2031 0.329E-02 0.253E-02
DAV: 3 -0.242953863177E+04 0.55513E-05 -0.55177E-05 1518 0.863E-03
649 F= -.24295386E+04 E0= -.24296233E+04 d E =-.217225E-03
trial-energy change: -0.000217 1 .order -0.000224 -0.000290 -0.000158
step: 0.5373(harm= 0.5373) dis= 0.00199 next Energy= -2429.538734 (dE=-0.319E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953862355E+04 0.13778E-04 -0.51320E-02 1704 0.272E-01 0.739E-02
DAV: 2 -0.242953869986E+04 -0.76309E-04 -0.11639E-03 2031 0.383E-02 0.380E-02
DAV: 3 -0.242953868597E+04 0.13881E-04 -0.11796E-04 1896 0.116E-02 0.323E-02
DAV: 4 -0.242953867907E+04 0.69050E-05 -0.13376E-04 1590 0.967E-03 0.250E-02
DAV: 5 -0.242953866995E+04 0.91200E-05 -0.45759E-05 1419 0.879E-03
650 F= -.24295387E+04 E0= -.24296236E+04 d E =-.255401E-03
curvature: -1.98 expect dE=-0.189E-02 dE for cont linesearch -0.670E-05
trial: gam= 1.01694 g(F)= 0.955E-03 g(S)= 0.000E+00 ort =-0.172E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.967E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953876151E+04 -0.82438E-04 -0.47858E-02 1704 0.261E-01 0.553E-02
DAV: 2 -0.242953884697E+04 -0.85466E-04 -0.10373E-03 2004 0.353E-02 0.330E-02
DAV: 3 -0.242953884410E+04 0.28740E-05 -0.12160E-04 1626 0.102E-02 0.305E-02
DAV: 4 -0.242953883389E+04 0.10209E-04 -0.77701E-05 1320 0.732E-03 0.169E-02
DAV: 5 -0.242953883442E+04 -0.52940E-06 -0.43418E-05 1275 0.651E-03
651 F= -.24295388E+04 E0= -.24296237E+04 d E =-.164471E-03
trial-energy change: -0.000164 1 .order -0.000165 -0.000214 -0.000116
step: 0.5987(harm= 0.5987) dis= 0.00244 next Energy= -2429.538903 (dE=-0.233E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953881026E+04 0.23628E-04 -0.66773E-02 1704 0.308E-01 0.652E-02
DAV: 2 -0.242953892862E+04 -0.11836E-03 -0.14396E-03 2004 0.416E-02 0.388E-02
DAV: 3 -0.242953892417E+04 0.44517E-05 -0.17192E-04 1797 0.122E-02 0.351E-02
DAV: 4 -0.242953891033E+04 0.13840E-04 -0.10336E-04 1455 0.855E-03 0.199E-02
DAV: 5 -0.242953891113E+04 -0.80088E-06 -0.64410E-05 1455 0.789E-03
652 F= -.24295389E+04 E0= -.24296237E+04 d E =-.241182E-03
curvature: -3.71 expect dE=-0.499E-02 dE for cont linesearch -0.445E-06
trial: gam= 0.91175 g(F)= 0.134E-02 g(S)= 0.000E+00 ort = 0.340E-04 (trialstep = 0.339E+00)
search vector abs. value= 0.945E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953908838E+04 -0.17805E-03 -0.76002E-02 1704 0.331E-01 0.865E-02
DAV: 2 -0.242953922287E+04 -0.13449E-03 -0.18148E-03 2031 0.478E-02 0.413E-02
DAV: 3 -0.242953921118E+04 0.11697E-04 -0.21278E-04 2112 0.144E-02 0.341E-02
DAV: 4 -0.242953919640E+04 0.14781E-04 -0.13198E-04 1527 0.103E-02 0.220E-02
DAV: 5 -0.242953919402E+04 0.23732E-05 -0.77462E-05 1653 0.885E-03
653 F= -.24295392E+04 E0= -.24296237E+04 d E =-.282892E-03
trial-energy change: -0.000283 1 .order -0.000285 -0.000467 -0.000104
step: 0.4370(harm= 0.4370) dis= 0.00174 next Energy= -2429.539212 (dE=-0.300E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953919403E+04 0.23625E-05 -0.62793E-03 1716 0.951E-02 0.269E-02
DAV: 2 -0.242953920519E+04 -0.11155E-04 -0.15827E-04 2040 0.144E-02 0.127E-02
DAV: 3 -0.242953920411E+04 0.10791E-05 -0.23724E-05 1185 0.489E-03
654 F= -.24295392E+04 E0= -.24296237E+04 d E =-.292979E-03
curvature: -1.50 expect dE=-0.885E-03 dE for cont linesearch -0.200E-06
trial: gam= 0.52476 g(F)= 0.590E-03 g(S)= 0.000E+00 ort = 0.355E-04 (trialstep = 0.359E+00)
search vector abs. value= 0.323E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953931431E+04 -0.10912E-03 -0.26735E-02 1704 0.197E-01 0.501E-02
DAV: 2 -0.242953936408E+04 -0.49763E-04 -0.67085E-04 2058 0.283E-02 0.303E-02
DAV: 3 -0.242953935975E+04 0.43230E-05 -0.13602E-04 1527 0.993E-03 0.257E-02
DAV: 4 -0.242953935124E+04 0.85093E-05 -0.58639E-05 1257 0.677E-03
655 F= -.24295394E+04 E0= -.24296239E+04 d E =-.147134E-03
trial-energy change: -0.000147 1 .order -0.000160 -0.000218 -0.000103
step: 0.6771(harm= 0.6771) dis= 0.00158 next Energy= -2429.539410 (dE=-0.206E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953934941E+04 0.10343E-04 -0.20700E-02 1710 0.173E-01 0.466E-02
DAV: 2 -0.242953939482E+04 -0.45411E-04 -0.59305E-04 2058 0.261E-02 0.412E-02
DAV: 3 -0.242953938270E+04 0.12125E-04 -0.22730E-04 1689 0.112E-02 0.286E-02
DAV: 4 -0.242953937355E+04 0.91493E-05 -0.44513E-05 1212 0.604E-03
656 F= -.24295394E+04 E0= -.24296240E+04 d E =-.169437E-03
curvature: -1.80 expect dE=-0.137E-02 dE for cont linesearch -0.102E-05
trial: gam= 1.33639 g(F)= 0.760E-03 g(S)= 0.000E+00 ort =-0.429E-04 (trialstep = 0.213E+00)
search vector abs. value= 0.641E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953946010E+04 -0.77403E-04 -0.19174E-02 1704 0.166E-01 0.406E-02
DAV: 2 -0.242953949457E+04 -0.34467E-04 -0.43737E-04 2031 0.232E-02 0.250E-02
DAV: 3 -0.242953949240E+04 0.21700E-05 -0.90078E-05 1464 0.841E-03
657 F= -.24295395E+04 E0= -.24296242E+04 d E =-.118850E-03
trial-energy change: -0.000119 1 .order -0.000124 -0.000149 -0.000098
step: 0.6143(harm= 0.6143) dis= 0.00205 next Energy= -2429.539589 (dE=-0.216E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953945668E+04 0.37882E-04 -0.68949E-02 1704 0.315E-01 0.789E-02
DAV: 2 -0.242953956311E+04 -0.10643E-03 -0.14756E-03 2031 0.429E-02 0.425E-02
DAV: 3 -0.242953955136E+04 0.11750E-04 -0.14717E-04 1914 0.128E-02 0.356E-02
DAV: 4 -0.242953954114E+04 0.10224E-04 -0.14446E-04 1599 0.103E-02 0.261E-02
DAV: 5 -0.242953953735E+04 0.37881E-05 -0.84946E-05 1527 0.877E-03
658 F= -.24295395E+04 E0= -.24296243E+04 d E =-.163805E-03
curvature: -2.80 expect dE=-0.328E-02 dE for cont linesearch -0.738E-05
trial: gam= 1.33594 g(F)= 0.117E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.153E+00)
search vector abs. value= 0.123E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953963527E+04 -0.94131E-04 -0.18793E-02 1704 0.163E-01 0.373E-02
DAV: 2 -0.242953967247E+04 -0.37194E-04 -0.46137E-04 2031 0.234E-02 0.282E-02
DAV: 3 -0.242953966856E+04 0.39073E-05 -0.11452E-04 1527 0.872E-03 0.231E-02
DAV: 4 -0.242953966264E+04 0.59166E-05 -0.36320E-05 1059 0.501E-03
659 F= -.24295397E+04 E0= -.24296244E+04 d E =-.125290E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000125 1 .order -0.000134 -0.000153 -0.000116
step: 0.6127(harm= 0.6342) dis= 0.00285 next Energy= -2429.539854 (dE=-0.317E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953954709E+04 0.12147E-03 -0.16885E-01 1704 0.490E-01 0.110E-01
DAV: 2 -0.242953986494E+04 -0.31786E-03 -0.40606E-03 2022 0.687E-02 0.869E-02
DAV: 3 -0.242953982509E+04 0.39850E-04 -0.10204E-03 2346 0.250E-02 0.716E-02
DAV: 4 -0.242953976727E+04 0.57819E-04 -0.33852E-04 2085 0.149E-02 0.295E-02
DAV: 5 -0.242953977013E+04 -0.28538E-05 -0.14239E-04 2004 0.131E-02 0.212E-02
DAV: 6 -0.242953976279E+04 0.73428E-05 -0.61652E-05 1464 0.705E-03
660 F= -.24295398E+04 E0= -.24296242E+04 d E =-.225434E-03
curvature: -3.89 expect dE=-0.634E-02 dE for cont linesearch -0.218E-04
ZBRENT: interpolating
opt : 0.4946 next Energy= -2429.539778 (dE=-0.241E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953976436E+04 0.57713E-05 -0.11163E-02 1704 0.126E-01 0.262E-02
DAV: 2 -0.242953978292E+04 -0.18564E-04 -0.25534E-04 2022 0.173E-02 0.219E-02
DAV: 3 -0.242953977944E+04 0.34806E-05 -0.58654E-05 1293 0.604E-03
661 F= -.24295398E+04 E0= -.24296242E+04 d E =-.242089E-03
curvature: -2.77 expect dE=-0.347E-02 dE for cont linesearch -0.164E-05
trial: gam= 0.83197 g(F)= 0.125E-02 g(S)= 0.000E+00 ort =-0.853E-04 (trialstep = 0.221E+00)
search vector abs. value= 0.960E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953992687E+04 -0.14395E-03 -0.31871E-02 1704 0.214E-01 0.510E-02
DAV: 2 -0.242953998931E+04 -0.62441E-04 -0.77711E-04 2031 0.308E-02 0.270E-02
DAV: 3 -0.242953998748E+04 0.18333E-05 -0.12544E-04 1653 0.933E-03 0.281E-02
DAV: 4 -0.242953997828E+04 0.91992E-05 -0.65798E-05 1320 0.634E-03
662 F= -.24295400E+04 E0= -.24296244E+04 d E =-.198841E-03
trial-energy change: -0.000199 1 .order -0.000209 -0.000262 -0.000156
step: 0.5484(harm= 0.5484) dis= 0.00224 next Energy= -2429.540104 (dE=-0.325E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242953995014E+04 0.37344E-04 -0.68240E-02 1704 0.313E-01 0.797E-02
DAV: 2 -0.242954007235E+04 -0.12221E-03 -0.16096E-03 2031 0.446E-02 0.492E-02
DAV: 3 -0.242954007355E+04 -0.12001E-05 -0.44611E-04 2175 0.164E-02 0.537E-02
DAV: 4 -0.242954003829E+04 0.35262E-04 -0.18884E-04 1653 0.111E-02 0.189E-02
DAV: 5 -0.242954003728E+04 0.10053E-05 -0.42034E-05 1896 0.845E-03
663 F= -.24295400E+04 E0= -.24296244E+04 d E =-.257843E-03
curvature: -2.22 expect dE=-0.252E-02 dE for cont linesearch -0.211E-04
ZBRENT: interpolating
opt : 0.4505 next Energy= -2429.540052 (dE=-0.273E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242954004199E+04 -0.36975E-05 -0.61335E-03 1704 0.939E-02 0.222E-02
DAV: 2 -0.242954005184E+04 -0.98575E-05 -0.14329E-04 2022 0.132E-02 0.143E-02
DAV: 3 -0.242954005096E+04 0.88164E-06 -0.31537E-05 969 0.439E-03
664 F= -.24295401E+04 E0= -.24296244E+04 d E =-.271522E-03
curvature: -1.56 expect dE=-0.117E-02 dE for cont linesearch -0.246E-06
trial: gam= 0.65808 g(F)= 0.752E-03 g(S)= 0.000E+00 ort =-0.389E-04 (trialstep = 0.267E+00)
search vector abs. value= 0.486E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242954016806E+04 -0.11622E-03 -0.22972E-02 1704 0.182E-01 0.416E-02
DAV: 2 -0.242954021279E+04 -0.44722E-04 -0.56484E-04 2031 0.258E-02 0.246E-02
DAV: 3 -0.242954021089E+04 0.18987E-05 -0.10877E-04 1509 0.794E-03 0.243E-02
DAV: 4 -0.242954020426E+04 0.66290E-05 -0.45327E-05 1113 0.528E-03
665 F= -.24295402E+04 E0= -.24296247E+04 d E =-.153295E-03
trial-energy change: -0.000153 1 .order -0.000159 -0.000194 -0.000123
step: 0.7336(harm= 0.7336) dis= 0.00215 next Energy= -2429.540317 (dE=-0.266E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242954018082E+04 0.30064E-04 -0.69026E-02 1704 0.315E-01 0.759E-02
DAV: 2 -0.242954029869E+04 -0.11787E-03 -0.15594E-03 2031 0.436E-02 0.441E-02
DAV: 3 -0.242954029703E+04 0.16649E-05 -0.31123E-04 2013 0.139E-02 0.471E-02
DAV: 4 -0.242954027216E+04 0.24869E-04 -0.16706E-04 1653 0.101E-02 0.202E-02
DAV: 5 -0.242954026905E+04 0.31062E-05 -0.40395E-05 1851 0.879E-03
666 F= -.24295403E+04 E0= -.24296250E+04 d E =-.218092E-03
curvature: -2.45 expect dE=-0.246E-02 dE for cont linesearch -0.127E-04
ZBRENT: interpolating
opt : 0.6144 next Energy= -2429.540278 (dE=-0.228E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242954027137E+04 0.79480E-06 -0.45491E-03 1716 0.809E-02 0.180E-02
DAV: 2 -0.242954027798E+04 -0.66135E-05 -0.10133E-04 1986 0.112E-02 0.116E-02
DAV: 3 -0.242954027714E+04 0.84184E-06 -0.17539E-05 951 0.331E-03
667 F= -.24295403E+04 E0= -.24296251E+04 d E =-.226175E-03
curvature: -1.83 expect dE=-0.132E-02 dE for cont linesearch -0.204E-06
trial: gam= 1.01222 g(F)= 0.722E-03 g(S)= 0.000E+00 ort =-0.233E-04 (trialstep = 0.289E+00)
search vector abs. value= 0.565E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242954037719E+04 -0.99208E-04 -0.33294E-02 1704 0.219E-01 0.501E-02
DAV: 2 -0.242954043954E+04 -0.62350E-04 -0.77172E-04 2022 0.306E-02 0.249E-02
DAV: 3 -0.242954043399E+04 0.55431E-05 -0.66040E-05 1446 0.799E-03
668 F= -.24295404E+04 E0= -.24296252E+04 d E =-.156857E-03
trial-energy change: -0.000157 1 .order -0.000163 -0.000202 -0.000123
step: 0.7408(harm= 0.7408) dis= 0.00234 next Energy= -2429.540536 (dE=-0.259E-03)
reached required accuracy - stopping structural energy minimisation