Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
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
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 C H N O
POSCAR found : 4 types and 51 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 54 x 54 x 54...
creating 32 CUFFT plans with grid size 54 x 54 x 54...
creating 32 CUFFT plans with grid size 54 x 54 x 54...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.840605028605E+03 0.84061E+03 -0.70793E+04 58044 0.110E+03
DAV: 2 -0.266270638916E+03 -0.11069E+04 -0.10667E+04 73932 0.280E+02
DAV: 3 -0.361937213256E+03 -0.95667E+02 -0.94430E+02 67119 0.870E+01
DAV: 4 -0.364599963192E+03 -0.26627E+01 -0.26490E+01 73446 0.152E+01
DAV: 5 -0.364683388366E+03 -0.83425E-01 -0.83328E-01 73167 0.261E+00 0.299E+01
DAV: 6 -0.344220500327E+03 0.20463E+02 -0.48039E+01 67353 0.211E+01 0.175E+01
DAV: 7 -0.340672147218E+03 0.35484E+01 -0.17630E+01 72492 0.143E+01 0.103E+01
DAV: 8 -0.339233379217E+03 0.14388E+01 -0.53213E+00 69981 0.745E+00 0.430E+00
DAV: 9 -0.339227035062E+03 0.63442E-02 -0.13185E+00 72222 0.370E+00 0.257E+00
DAV: 10 -0.339180046410E+03 0.46989E-01 -0.42087E-01 76029 0.185E+00 0.114E+00
DAV: 11 -0.339183107393E+03 -0.30610E-02 -0.12558E-01 72006 0.104E+00 0.586E-01
DAV: 12 -0.339184838212E+03 -0.17308E-02 -0.39649E-02 70188 0.562E-01 0.271E-01
DAV: 13 -0.339187290517E+03 -0.24523E-02 -0.85438E-03 69810 0.289E-01 0.157E-01
DAV: 14 -0.339189392855E+03 -0.21023E-02 -0.28612E-03 63951 0.171E-01 0.895E-02
DAV: 15 -0.339190197893E+03 -0.80504E-03 -0.15705E-03 62187 0.125E-01 0.500E-02
DAV: 16 -0.339190181429E+03 0.16465E-04 -0.27909E-04 66363 0.571E-02 0.302E-02
DAV: 17 -0.339190127815E+03 0.53613E-04 -0.10926E-04 63645 0.383E-02 0.128E-02
DAV: 18 -0.339190112933E+03 0.14882E-04 -0.22313E-05 48282 0.167E-02 0.648E-03
DAV: 19 -0.339190110419E+03 0.25137E-05 -0.52276E-06 44952 0.849E-03
1 F= -.33919011E+03 E0= -.33917748E+03 d E =-.339190E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.258E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.258E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291976781129E+03 0.47213E+02 -0.46377E+03 58458 0.219E+02 0.423E+01
DAV: 2 -0.327334569324E+03 -0.35358E+02 -0.37525E+02 68982 0.569E+01 0.181E+01
DAV: 3 -0.324428054225E+03 0.29065E+01 -0.95722E+00 70971 0.118E+01 0.117E+01
DAV: 4 -0.323132343478E+03 0.12957E+01 -0.44703E+00 70593 0.762E+00 0.387E+00
DAV: 5 -0.323085738953E+03 0.46605E-01 -0.54751E-01 74184 0.273E+00 0.159E+00
DAV: 6 -0.323079014034E+03 0.67249E-02 -0.71695E-02 70692 0.898E-01 0.640E-01
DAV: 7 -0.323076809479E+03 0.22046E-02 -0.13659E-02 66165 0.431E-01 0.205E-01
DAV: 8 -0.323076478042E+03 0.33144E-03 -0.22231E-03 71664 0.194E-01 0.847E-02
DAV: 9 -0.323076467462E+03 0.10580E-04 -0.94440E-04 68352 0.126E-01 0.423E-02
DAV: 10 -0.323076412780E+03 0.54682E-04 -0.25812E-04 69801 0.719E-02 0.259E-02
DAV: 11 -0.323076398178E+03 0.14602E-04 -0.80605E-05 64995 0.324E-02 0.181E-02
DAV: 12 -0.323076389954E+03 0.82243E-05 -0.12360E-05 46743 0.166E-02
2 F= -.32307639E+03 E0= -.32308283E+03 d E =0.161137E+02
trial-energy change: 16.113720 1 .order 53.857315 -25.761071 133.475700
step: 0.1618(harm= 0.1618) dis= 0.05588 next Energy= -341.273903 (dE=-0.208E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.328944028267E+03 -0.58676E+01 -0.33423E+03 58926 0.191E+02 0.245E+01
DAV: 2 -0.348020978401E+03 -0.19077E+02 -0.26134E+02 74202 0.453E+01 0.176E+01
DAV: 3 -0.343876878104E+03 0.41441E+01 -0.14523E+01 73932 0.132E+01 0.103E+01
DAV: 4 -0.343225763805E+03 0.65111E+00 -0.59961E+00 67704 0.783E+00 0.576E+00
DAV: 5 -0.343085019547E+03 0.14074E+00 -0.98024E-01 71880 0.333E+00 0.353E+00
DAV: 6 -0.343037126501E+03 0.47893E-01 -0.49094E-01 67092 0.232E+00 0.130E+00
DAV: 7 -0.343014876241E+03 0.22250E-01 -0.11426E-01 71412 0.124E+00 0.508E-01
DAV: 8 -0.343016260933E+03 -0.13847E-02 -0.36269E-02 64149 0.601E-01 0.325E-01
DAV: 9 -0.343016216562E+03 0.44371E-04 -0.42578E-03 68676 0.204E-01 0.171E-01
DAV: 10 -0.343016106262E+03 0.11030E-03 -0.15714E-03 64059 0.137E-01 0.625E-02
DAV: 11 -0.343016085173E+03 0.21089E-04 -0.29909E-04 68523 0.595E-02 0.403E-02
DAV: 12 -0.343016069960E+03 0.15214E-04 -0.74531E-05 63123 0.309E-02 0.203E-02
DAV: 13 -0.343016065518E+03 0.44411E-05 -0.25737E-05 48390 0.192E-02
3 F= -.34301607E+03 E0= -.34301108E+03 d E =-.382596E+01
curvature: -0.08 expect dE=-0.150E+01 dE for cont linesearch -0.141E+01
ZBRENT: interpolating
opt : 0.2767 next Energy= -344.234474 (dE=-0.504E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.345030966695E+03 -0.20149E+01 -0.64839E+01 57720 0.268E+01 0.207E+00
DAV: 2 -0.345211465051E+03 -0.18050E+00 -0.21285E+00 72807 0.408E+00 0.112E+00
DAV: 3 -0.345196620307E+03 0.14845E-01 -0.49360E-02 68649 0.791E-01 0.684E-01
DAV: 4 -0.345192488860E+03 0.41314E-02 -0.19292E-02 68172 0.499E-01 0.257E-01
DAV: 5 -0.345192651359E+03 -0.16250E-03 -0.55663E-03 66687 0.238E-01 0.102E-01
DAV: 6 -0.345192642843E+03 0.85163E-05 -0.86816E-04 68262 0.913E-02 0.553E-02
DAV: 7 -0.345192619598E+03 0.23246E-04 -0.12826E-04 67902 0.391E-02 0.327E-02
DAV: 8 -0.345192616326E+03 0.32718E-05 -0.50849E-05 61620 0.245E-02
4 F= -.34519262E+03 E0= -.34519390E+03 d E =-.600251E+01
curvature: -0.07 expect dE=-0.938E+00 dE for cont linesearch -0.729E+00
ZBRENT: interpolating
opt : 0.6261 next Energy= -348.371133 (dE=-0.918E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.344726097069E+03 0.46652E+00 -0.62246E+02 57720 0.836E+01 0.765E+00
DAV: 2 -0.346654956334E+03 -0.19289E+01 -0.23124E+01 71160 0.135E+01 0.421E+00
DAV: 3 -0.346426051165E+03 0.22891E+00 -0.85277E-01 67065 0.330E+00 0.227E+00
DAV: 4 -0.346354498728E+03 0.71552E-01 -0.15799E-01 70647 0.162E+00 0.936E-01
DAV: 5 -0.346351131483E+03 0.33672E-02 -0.61201E-02 66597 0.801E-01 0.301E-01
DAV: 6 -0.346350877055E+03 0.25443E-03 -0.61784E-03 70368 0.273E-01 0.133E-01
DAV: 7 -0.346350688913E+03 0.18814E-03 -0.94699E-04 71061 0.132E-01 0.573E-02
DAV: 8 -0.346350689860E+03 -0.94691E-06 -0.49229E-04 66039 0.778E-02 0.279E-02
DAV: 9 -0.346350677314E+03 0.12546E-04 -0.72653E-05 67443 0.341E-02 0.129E-02
DAV: 10 -0.346350673389E+03 0.39255E-05 -0.13699E-05 43908 0.156E-02
5 F= -.34635067E+03 E0= -.34635993E+03 d E =-.716056E+01
curvature: -0.30 expect dE=-0.127E+02 dE for cont linesearch -0.294E+01
ZBRENT: interpolating
opt : 0.4547 next Energy= -347.702522 (dE=-0.851E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.346815526573E+03 -0.46485E+00 -0.15147E+02 57720 0.408E+01 0.390E+00
DAV: 2 -0.347237094062E+03 -0.42157E+00 -0.60552E+00 71889 0.693E+00 0.216E+00
DAV: 3 -0.347169537996E+03 0.67556E-01 -0.17173E-01 70584 0.162E+00 0.129E+00
DAV: 4 -0.347155000005E+03 0.14538E-01 -0.10007E-01 66876 0.105E+00 0.526E-01
DAV: 5 -0.347154030493E+03 0.96951E-03 -0.15561E-02 67515 0.442E-01 0.173E-01
DAV: 6 -0.347153882940E+03 0.14755E-03 -0.17142E-03 68316 0.140E-01 0.866E-02
DAV: 7 -0.347153847529E+03 0.35412E-04 -0.37503E-04 67074 0.667E-02 0.383E-02
DAV: 8 -0.347153838952E+03 0.85762E-05 -0.61555E-05 65661 0.281E-02
6 F= -.34715384E+03 E0= -.34716160E+03 d E =-.796373E+01
curvature: -0.14 expect dE=-0.134E+01 dE for cont linesearch -0.110E+00
ZBRENT: interpolating
opt : 0.4927 next Energy= -347.239281 (dE=-0.805E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.347243164959E+03 -0.89317E-01 -0.74103E+00 57720 0.910E+00 0.809E-01
DAV: 2 -0.347261742009E+03 -0.18577E-01 -0.24942E-01 72366 0.145E+00 0.433E-01
DAV: 3 -0.347259042950E+03 0.26991E-02 -0.78979E-03 69063 0.331E-01 0.234E-01
DAV: 4 -0.347258522506E+03 0.52044E-03 -0.29208E-03 65139 0.191E-01 0.853E-02
DAV: 5 -0.347258528731E+03 -0.62251E-05 -0.47608E-04 70764 0.730E-02 0.301E-02
DAV: 6 -0.347258524644E+03 0.40875E-05 -0.43065E-05 62862 0.220E-02
7 F= -.34725852E+03 E0= -.34726697E+03 d E =-.806841E+01
curvature: -0.11 expect dE=-0.123E+01 dE for cont linesearch -0.366E-02
trial: gam= 0.40338 g(F)= 0.113E+02 g(S)= 0.000E+00 ort = 0.931E+00 (trialstep = 0.899E+00)
search vector abs. value= 0.163E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.341588717770E+03 0.56698E+01 -0.18947E+03 57720 0.145E+02 0.183E+01
DAV: 2 -0.349240128962E+03 -0.76514E+01 -0.85281E+01 68181 0.266E+01 0.860E+00
DAV: 3 -0.348628286572E+03 0.61184E+00 -0.26232E+00 69072 0.614E+00 0.553E+00
DAV: 4 -0.348398295222E+03 0.22999E+00 -0.65528E-01 69027 0.290E+00 0.234E+00
DAV: 5 -0.348382306184E+03 0.15989E-01 -0.20463E-01 65184 0.153E+00 0.615E-01
DAV: 6 -0.348382829390E+03 -0.52321E-03 -0.19029E-02 70566 0.502E-01 0.280E-01
DAV: 7 -0.348382787342E+03 0.42048E-04 -0.32675E-03 66849 0.224E-01 0.991E-02
DAV: 8 -0.348382810628E+03 -0.23285E-04 -0.95946E-04 66255 0.116E-01 0.420E-02
DAV: 9 -0.348382802441E+03 0.81863E-05 -0.11310E-04 66948 0.431E-02 0.181E-02
DAV: 10 -0.348382799525E+03 0.29168E-05 -0.35201E-05 57273 0.222E-02
8 F= -.34838280E+03 E0= -.34838724E+03 d E =-.112427E+01
trial-energy change: -1.124275 1 .order 0.316729 -10.511231 11.144690
step: 0.5234(harm= 0.4361) dis= 0.14260 next Energy= -350.604530 (dE=-0.335E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.349775865188E+03 -0.13931E+01 -0.34112E+02 57720 0.616E+01 0.548E+00
DAV: 2 -0.350718222784E+03 -0.94236E+00 -0.13534E+01 70530 0.108E+01 0.344E+00
DAV: 3 -0.350595044715E+03 0.12318E+00 -0.44716E-01 70278 0.260E+00 0.223E+00
DAV: 4 -0.350570561149E+03 0.24484E-01 -0.24866E-01 65904 0.170E+00 0.102E+00
DAV: 5 -0.350568638232E+03 0.19229E-02 -0.32441E-02 67254 0.707E-01 0.359E-01
DAV: 6 -0.350568981121E+03 -0.34289E-03 -0.58684E-03 67425 0.259E-01 0.127E-01
DAV: 7 -0.350568892665E+03 0.88456E-04 -0.83063E-04 68604 0.124E-01 0.545E-02
DAV: 8 -0.350568898700E+03 -0.60358E-05 -0.19037E-04 64032 0.499E-02 0.239E-02
DAV: 9 -0.350568891109E+03 0.75909E-05 -0.31788E-05 54078 0.228E-02
9 F= -.35056889E+03 E0= -.35057196E+03 d E =-.331037E+01
curvature: -0.29 expect dE=-0.333E+01 dE for cont linesearch -0.437E-05
trial: gam= 0.85161 g(F)= 0.114E+02 g(S)= 0.000E+00 ort = 0.156E-01 (trialstep = 0.577E+00)
search vector abs. value= 0.232E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.348182507823E+03 0.23864E+01 -0.94610E+02 57720 0.102E+02 0.105E+01
DAV: 2 -0.351238781924E+03 -0.30563E+01 -0.35927E+01 67497 0.184E+01 0.594E+00
DAV: 3 -0.350952151448E+03 0.28663E+00 -0.11298E+00 68793 0.409E+00 0.394E+00
DAV: 4 -0.350854795809E+03 0.97356E-01 -0.43227E-01 67686 0.227E+00 0.190E+00
DAV: 5 -0.350837428471E+03 0.17367E-01 -0.11308E-01 68136 0.120E+00 0.529E-01
DAV: 6 -0.350839208423E+03 -0.17800E-02 -0.20865E-02 67074 0.474E-01 0.265E-01
DAV: 7 -0.350839183344E+03 0.25078E-04 -0.27095E-03 69486 0.201E-01 0.112E-01
DAV: 8 -0.350839218240E+03 -0.34896E-04 -0.62164E-04 68343 0.981E-02 0.377E-02
DAV: 9 -0.350839221635E+03 -0.33944E-05 -0.12336E-04 68568 0.406E-02 0.155E-02
DAV: 10 -0.350839218320E+03 0.33147E-05 -0.17219E-05 45519 0.165E-02
10 F= -.35083922E+03 E0= -.35084309E+03 d E =-.270327E+00
trial-energy change: -0.270327 1 .order -0.752439 -6.576314 5.071437
step: 0.2901(harm= 0.3260) dis= 0.07395 next Energy= -352.160060 (dE=-0.159E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.351571339665E+03 -0.73212E+00 -0.23875E+02 57720 0.519E+01 0.419E+00
DAV: 2 -0.352212377210E+03 -0.64104E+00 -0.81125E+00 67146 0.860E+00 0.279E+00
DAV: 3 -0.352142700258E+03 0.69677E-01 -0.24212E-01 70890 0.202E+00 0.187E+00
DAV: 4 -0.352121273614E+03 0.21427E-01 -0.13538E-01 65418 0.127E+00 0.779E-01
DAV: 5 -0.352120128481E+03 0.11451E-02 -0.17284E-02 71016 0.524E-01 0.259E-01
DAV: 6 -0.352120400227E+03 -0.27175E-03 -0.30456E-03 65895 0.193E-01 0.112E-01
DAV: 7 -0.352120411232E+03 -0.11004E-04 -0.50810E-04 67479 0.875E-02 0.477E-02
DAV: 8 -0.352120409657E+03 0.15744E-05 -0.95863E-05 65760 0.396E-02
11 F= -.35212041E+03 E0= -.35212401E+03 d E =-.155152E+01
curvature: -0.33 expect dE=-0.193E+01 dE for cont linesearch -0.130E-04
trial: gam= 0.46298 g(F)= 0.594E+01 g(S)= 0.000E+00 ort = 0.305E-01 (trialstep = 0.520E+00)
search vector abs. value= 0.109E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.352297814625E+03 -0.17740E+00 -0.41309E+02 57741 0.679E+01 0.570E+00
DAV: 2 -0.353232475844E+03 -0.93466E+00 -0.12213E+01 68397 0.105E+01 0.311E+00
DAV: 3 -0.353128632439E+03 0.10384E+00 -0.39150E-01 70053 0.218E+00 0.194E+00
DAV: 4 -0.353096174380E+03 0.32458E-01 -0.11273E-01 68613 0.127E+00 0.676E-01
DAV: 5 -0.353096481507E+03 -0.30713E-03 -0.29336E-02 65238 0.600E-01 0.218E-01
DAV: 6 -0.353096661945E+03 -0.18044E-03 -0.43186E-03 69045 0.216E-01 0.113E-01
DAV: 7 -0.353096564603E+03 0.97342E-04 -0.43084E-04 74139 0.969E-02 0.470E-02
DAV: 8 -0.353096559469E+03 0.51342E-05 -0.16928E-04 65274 0.435E-02 0.174E-02
DAV: 9 -0.353096557309E+03 0.21596E-05 -0.23747E-05 51135 0.189E-02
12 F= -.35309656E+03 E0= -.35310055E+03 d E =-.976148E+00
trial-energy change: -0.976148 1 .order -0.918703 -3.095865 1.258459
step: 0.3778(harm= 0.3697) dis= 0.07910 next Energy= -353.267349 (dE=-0.115E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.353218256000E+03 -0.12170E+00 -0.31140E+01 58053 0.187E+01 0.132E+00
DAV: 2 -0.353276887856E+03 -0.58632E-01 -0.85328E-01 67803 0.279E+00 0.871E-01
DAV: 3 -0.353268537833E+03 0.83500E-02 -0.27836E-02 70656 0.651E-01 0.525E-01
DAV: 4 -0.353266522405E+03 0.20154E-02 -0.11395E-02 64572 0.383E-01 0.198E-01
DAV: 5 -0.353266613070E+03 -0.90665E-04 -0.20884E-03 70215 0.164E-01 0.704E-02
DAV: 6 -0.353266619477E+03 -0.64071E-05 -0.21446E-04 66183 0.498E-02 0.321E-02
DAV: 7 -0.353266616225E+03 0.32520E-05 -0.34048E-05 50577 0.237E-02
13 F= -.35326662E+03 E0= -.35327050E+03 d E =-.114621E+01
curvature: -0.34 expect dE=-0.142E+01 dE for cont linesearch -0.107E-05
trial: gam= 0.63963 g(F)= 0.419E+01 g(S)= 0.000E+00 ort = 0.589E-02 (trialstep = 0.492E+00)
search vector abs. value= 0.867E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.352891596141E+03 0.37502E+00 -0.30331E+02 57720 0.579E+01 0.453E+00
DAV: 2 -0.353666242747E+03 -0.77465E+00 -0.97094E+00 66336 0.905E+00 0.285E+00
DAV: 3 -0.353584959891E+03 0.81283E-01 -0.32280E-01 70422 0.197E+00 0.179E+00
DAV: 4 -0.353547956037E+03 0.37004E-01 -0.73475E-02 66813 0.105E+00 0.656E-01
DAV: 5 -0.353546051435E+03 0.19046E-02 -0.30438E-02 68676 0.582E-01 0.180E-01
DAV: 6 -0.353546014203E+03 0.37232E-04 -0.37904E-03 65922 0.208E-01 0.101E-01
DAV: 7 -0.353545926770E+03 0.87434E-04 -0.49561E-04 66660 0.817E-02 0.403E-02
DAV: 8 -0.353545899973E+03 0.26797E-04 -0.15134E-04 68973 0.468E-02 0.168E-02
DAV: 9 -0.353545889351E+03 0.10622E-04 -0.20199E-05 46311 0.171E-02 0.781E-03
DAV: 10 -0.353545883473E+03 0.58783E-05 -0.10672E-05 43044 0.112E-02
14 F= -.35354588E+03 E0= -.35355024E+03 d E =-.279267E+00
trial-energy change: -0.279267 1 .order -0.209914 -2.060223 1.640396
step: 0.2871(harm= 0.2736) dis= 0.06541 next Energy= -353.882061 (dE=-0.615E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.353788335704E+03 -0.24245E+00 -0.52880E+01 57720 0.242E+01 0.169E+00
DAV: 2 -0.353899916903E+03 -0.11158E+00 -0.15444E+00 66903 0.369E+00 0.114E+00
DAV: 3 -0.353885365496E+03 0.14551E-01 -0.49440E-02 70701 0.781E-01 0.659E-01
DAV: 4 -0.353881040244E+03 0.43253E-02 -0.13963E-02 64752 0.448E-01 0.214E-01
DAV: 5 -0.353881119130E+03 -0.78886E-04 -0.32080E-03 69900 0.188E-01 0.742E-02
DAV: 6 -0.353881092040E+03 0.27090E-04 -0.33365E-04 68136 0.644E-02 0.405E-02
DAV: 7 -0.353881070969E+03 0.21072E-04 -0.61654E-05 67533 0.342E-02 0.146E-02
DAV: 8 -0.353881067823E+03 0.31457E-05 -0.18560E-05 44277 0.149E-02
15 F= -.35388107E+03 E0= -.35388526E+03 d E =-.614452E+00
curvature: -0.28 expect dE=-0.745E+00 dE for cont linesearch -0.525E-07
trial: gam= 0.55089 g(F)= 0.264E+01 g(S)= 0.000E+00 ort = 0.127E-02 (trialstep = 0.451E+00)
search vector abs. value= 0.528E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.354057084288E+03 -0.17601E+00 -0.15021E+02 57720 0.404E+01 0.280E+00
DAV: 2 -0.354370914573E+03 -0.31383E+00 -0.40340E+00 66948 0.590E+00 0.187E+00
DAV: 3 -0.354337693263E+03 0.33221E-01 -0.12382E-01 70845 0.131E+00 0.116E+00
DAV: 4 -0.354327867392E+03 0.98259E-02 -0.31524E-02 66534 0.671E-01 0.435E-01
DAV: 5 -0.354327931310E+03 -0.63918E-04 -0.93381E-03 67146 0.324E-01 0.117E-01
DAV: 6 -0.354327954523E+03 -0.23214E-04 -0.12479E-03 66867 0.122E-01 0.635E-02
DAV: 7 -0.354327948433E+03 0.60897E-05 -0.12931E-04 69135 0.482E-02 0.253E-02
DAV: 8 -0.354327944906E+03 0.35277E-05 -0.43270E-05 61035 0.229E-02
16 F= -.35432794E+03 E0= -.35433230E+03 d E =-.446877E+00
trial-energy change: -0.446877 1 .order -0.478772 -1.190915 0.233371
step: 0.3677(harm= 0.3768) dis= 0.07139 next Energy= -354.349617 (dE=-0.469E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.354341942614E+03 -0.13994E-01 -0.51069E+00 57720 0.746E+00 0.465E-01
DAV: 2 -0.354350951545E+03 -0.90089E-02 -0.11860E-01 67074 0.102E+00 0.325E-01
DAV: 3 -0.354349814597E+03 0.11369E-02 -0.37491E-03 70800 0.229E-01 0.182E-01
DAV: 4 -0.354349566785E+03 0.24781E-03 -0.11896E-03 67596 0.128E-01 0.600E-02
DAV: 5 -0.354349585033E+03 -0.18248E-04 -0.24286E-04 67191 0.525E-02 0.213E-02
DAV: 6 -0.354349585842E+03 -0.80942E-06 -0.28791E-05 54267 0.189E-02
17 F= -.35434959E+03 E0= -.35435390E+03 d E =-.468518E+00
curvature: -0.37 expect dE=-0.881E+00 dE for cont linesearch -0.274E-06
trial: gam= 0.89483 g(F)= 0.238E+01 g(S)= 0.000E+00 ort = 0.198E-02 (trialstep = 0.347E+00)
search vector abs. value= 0.661E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.354639615480E+03 -0.29003E+00 -0.10705E+02 57720 0.338E+01 0.225E+00
DAV: 2 -0.354863557647E+03 -0.22394E+00 -0.27784E+00 67605 0.480E+00 0.151E+00
DAV: 3 -0.354841375509E+03 0.22182E-01 -0.65120E-02 70782 0.975E-01 0.919E-01
DAV: 4 -0.354834581495E+03 0.67940E-02 -0.26490E-02 67524 0.604E-01 0.274E-01
DAV: 5 -0.354835067908E+03 -0.48641E-03 -0.61675E-03 67416 0.259E-01 0.999E-02
DAV: 6 -0.354835040715E+03 0.27193E-04 -0.37317E-04 68685 0.713E-02 0.496E-02
DAV: 7 -0.354835029321E+03 0.11394E-04 -0.10846E-04 64923 0.374E-02 0.137E-02
DAV: 8 -0.354835025869E+03 0.34515E-05 -0.13313E-05 45006 0.175E-02
18 F= -.35483503E+03 E0= -.35483942E+03 d E =-.485440E+00
trial-energy change: -0.485440 1 .order -0.486815 -0.825309 -0.148322
step: 0.4224(harm= 0.4224) dis= 0.09271 next Energy= -354.852649 (dE=-0.503E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.354843452236E+03 -0.84229E-02 -0.51734E+00 57720 0.738E+00 0.456E-01
DAV: 2 -0.354852756732E+03 -0.93045E-02 -0.11834E-01 67659 0.993E-01 0.319E-01
DAV: 3 -0.354851726621E+03 0.10301E-02 -0.28102E-03 70908 0.206E-01 0.182E-01
DAV: 4 -0.354851467558E+03 0.25906E-03 -0.13018E-03 68424 0.134E-01 0.461E-02
DAV: 5 -0.354851491365E+03 -0.23807E-04 -0.26473E-04 66354 0.549E-02 0.218E-02
DAV: 6 -0.354851489513E+03 0.18516E-05 -0.14339E-05 41235 0.147E-02
19 F= -.35485149E+03 E0= -.35485589E+03 d E =-.501904E+00
curvature: -0.59 expect dE=-0.121E+01 dE for cont linesearch -0.273E-05
trial: gam= 0.84502 g(F)= 0.207E+01 g(S)= 0.000E+00 ort = 0.555E-02 (trialstep = 0.352E+00)
search vector abs. value= 0.680E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.354949971393E+03 -0.98480E-01 -0.11279E+02 57720 0.347E+01 0.236E+00
DAV: 2 -0.355212501793E+03 -0.26253E+00 -0.31357E+00 66750 0.504E+00 0.163E+00
DAV: 3 -0.355186651027E+03 0.25851E-01 -0.72768E-02 69630 0.104E+00 0.103E+00
DAV: 4 -0.355177452031E+03 0.91990E-02 -0.35424E-02 66426 0.707E-01 0.319E-01
DAV: 5 -0.355177870245E+03 -0.41821E-03 -0.83035E-03 66849 0.295E-01 0.110E-01
DAV: 6 -0.355177829230E+03 0.41015E-04 -0.62797E-04 70296 0.868E-02 0.575E-02
DAV: 7 -0.355177807132E+03 0.22097E-04 -0.16441E-04 68712 0.534E-02 0.201E-02
DAV: 8 -0.355177804943E+03 0.21897E-05 -0.27024E-05 49506 0.199E-02
20 F= -.35517780E+03 E0= -.35518231E+03 d E =-.326315E+00
trial-energy change: -0.326315 1 .order -0.324353 -0.729339 0.080634
step: 0.3171(harm= 0.3166) dis= 0.06353 next Energy= -355.181765 (dE=-0.330E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.355179947098E+03 -0.21400E-02 -0.10950E+00 57798 0.343E+00 0.218E-01
DAV: 2 -0.355182073736E+03 -0.21266E-02 -0.26322E-02 66930 0.473E-01 0.154E-01
DAV: 3 -0.355181835655E+03 0.23808E-03 -0.64020E-04 70152 0.968E-02 0.880E-02
DAV: 4 -0.355181784079E+03 0.51576E-04 -0.28225E-04 67038 0.640E-02 0.253E-02
DAV: 5 -0.355181789337E+03 -0.52581E-05 -0.60237E-05 66741 0.250E-02
21 F= -.35518179E+03 E0= -.35518629E+03 d E =-.330300E+00
curvature: -0.52 expect dE=-0.760E+00 dE for cont linesearch -0.321E-07
trial: gam= 0.69653 g(F)= 0.146E+01 g(S)= 0.000E+00 ort = 0.648E-03 (trialstep = 0.345E+00)
search vector abs. value= 0.476E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.355343030405E+03 -0.16125E+00 -0.70419E+01 57720 0.275E+01 0.179E+00
DAV: 2 -0.355478938396E+03 -0.13591E+00 -0.17477E+00 66363 0.390E+00 0.124E+00
DAV: 3 -0.355464309761E+03 0.14629E-01 -0.45035E-02 70656 0.791E-01 0.745E-01
DAV: 4 -0.355459645137E+03 0.46646E-02 -0.19976E-02 65517 0.537E-01 0.202E-01
DAV: 5 -0.355460016430E+03 -0.37129E-03 -0.44916E-03 70017 0.232E-01 0.865E-02
DAV: 6 -0.355460006466E+03 0.99643E-05 -0.43143E-04 66570 0.745E-02 0.469E-02
DAV: 7 -0.355459995489E+03 0.10976E-04 -0.72497E-05 65391 0.341E-02 0.163E-02
DAV: 8 -0.355459993424E+03 0.20650E-05 -0.14404E-05 44844 0.158E-02
22 F= -.35545999E+03 E0= -.35546460E+03 d E =-.278204E+00
trial-energy change: -0.278204 1 .order -0.282576 -0.505117 -0.060034
step: 0.3946(harm= 0.3912) dis= 0.05731 next Energy= -355.464322 (dE=-0.283E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.355462007613E+03 -0.20121E-02 -0.14726E+00 57732 0.399E+00 0.249E-01
DAV: 2 -0.355464672157E+03 -0.26645E-02 -0.34525E-02 66471 0.553E-01 0.175E-01
DAV: 3 -0.355464365853E+03 0.30630E-03 -0.88160E-04 70665 0.112E-01 0.100E-01
DAV: 4 -0.355464281097E+03 0.84756E-04 -0.41756E-04 66741 0.774E-02 0.255E-02
DAV: 5 -0.355464288394E+03 -0.72963E-05 -0.90521E-05 68163 0.335E-02
23 F= -.35546429E+03 E0= -.35546891E+03 d E =-.282499E+00
curvature: -0.63 expect dE=-0.910E+00 dE for cont linesearch -0.800E-06
trial: gam= 0.98977 g(F)= 0.144E+01 g(S)= 0.000E+00 ort =-0.245E-02 (trialstep = 0.277E+00)
search vector abs. value= 0.610E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.355613940504E+03 -0.14966E+00 -0.54717E+01 57720 0.243E+01 0.153E+00
DAV: 2 -0.355721073893E+03 -0.10713E+00 -0.12859E+00 66399 0.329E+00 0.107E+00
DAV: 3 -0.355710518749E+03 0.10555E-01 -0.31847E-02 70665 0.676E-01 0.627E-01
DAV: 4 -0.355707958880E+03 0.25599E-02 -0.12097E-02 66822 0.420E-01 0.187E-01
DAV: 5 -0.355708151109E+03 -0.19223E-03 -0.25080E-03 67947 0.164E-01 0.697E-02
DAV: 6 -0.355708153338E+03 -0.22294E-05 -0.34319E-04 68307 0.644E-02 0.372E-02
DAV: 7 -0.355708135870E+03 0.17469E-04 -0.78715E-05 70224 0.420E-02 0.149E-02
DAV: 8 -0.355708135750E+03 0.11910E-06 -0.18566E-05 42990 0.151E-02
24 F= -.35570814E+03 E0= -.35571280E+03 d E =-.243847E+00
trial-energy change: -0.243847 1 .order -0.245837 -0.397865 -0.093809
step: 0.3671(harm= 0.3624) dis= 0.05575 next Energy= -355.723333 (dE=-0.259E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.355714063777E+03 -0.59279E-02 -0.57926E+00 57720 0.788E+00 0.484E-01
DAV: 2 -0.355724545233E+03 -0.10481E-01 -0.12759E-01 66480 0.104E+00 0.339E-01
DAV: 3 -0.355723455326E+03 0.10899E-02 -0.32593E-03 70608 0.218E-01 0.189E-01
DAV: 4 -0.355723242042E+03 0.21328E-03 -0.12428E-03 68019 0.132E-01 0.546E-02
DAV: 5 -0.355723260283E+03 -0.18240E-04 -0.23231E-04 66300 0.506E-02 0.222E-02
DAV: 6 -0.355723259350E+03 0.93276E-06 -0.31559E-05 58551 0.198E-02
25 F= -.35572326E+03 E0= -.35572793E+03 d E =-.258971E+00
curvature: -0.77 expect dE=-0.955E+00 dE for cont linesearch -0.344E-06
trial: gam= 0.85192 g(F)= 0.125E+01 g(S)= 0.000E+00 ort =-0.165E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.567E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.355874120665E+03 -0.15086E+00 -0.55003E+01 57720 0.244E+01 0.154E+00
DAV: 2 -0.355975275355E+03 -0.10115E+00 -0.12376E+00 67866 0.326E+00 0.104E+00
DAV: 3 -0.355965034296E+03 0.10241E-01 -0.27286E-02 70602 0.624E-01 0.598E-01
DAV: 4 -0.355962542396E+03 0.24919E-02 -0.12416E-02 66174 0.416E-01 0.147E-01
DAV: 5 -0.355962757365E+03 -0.21497E-03 -0.24744E-03 69009 0.168E-01 0.663E-02
DAV: 6 -0.355962760418E+03 -0.30529E-05 -0.28375E-04 67137 0.572E-02 0.352E-02
DAV: 7 -0.355962749372E+03 0.11045E-04 -0.43860E-05 62034 0.308E-02 0.146E-02
DAV: 8 -0.355962749868E+03 -0.49597E-06 -0.15384E-05 43107 0.133E-02
26 F= -.35596275E+03 E0= -.35596737E+03 d E =-.239491E+00
trial-energy change: -0.239491 1 .order -0.238441 -0.366846 -0.110036
step: 0.4171(harm= 0.4213) dis= 0.04575 next Energy= -355.985608 (dE=-0.262E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.355970582443E+03 -0.78331E-02 -0.94594E+00 57720 0.101E+01 0.619E-01
DAV: 2 -0.355987697035E+03 -0.17115E-01 -0.21158E-01 67668 0.134E+00 0.436E-01
DAV: 3 -0.355985862512E+03 0.18345E-02 -0.46317E-03 70656 0.259E-01 0.242E-01
DAV: 4 -0.355985473653E+03 0.38886E-03 -0.22068E-03 67362 0.175E-01 0.573E-02
DAV: 5 -0.355985508028E+03 -0.34375E-04 -0.43210E-04 67596 0.706E-02 0.275E-02
DAV: 6 -0.355985507889E+03 0.13923E-06 -0.44629E-05 64320 0.226E-02
27 F= -.35598551E+03 E0= -.35599010E+03 d E =-.262249E+00
curvature: -0.96 expect dE=-0.123E+01 dE for cont linesearch -0.604E-06
trial: gam= 1.02930 g(F)= 0.128E+01 g(S)= 0.000E+00 ort =-0.189E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.729E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356112950949E+03 -0.12744E+00 -0.49393E+01 57720 0.230E+01 0.148E+00
DAV: 2 -0.356200811667E+03 -0.87861E-01 -0.11000E+00 66714 0.310E+00 0.999E-01
DAV: 3 -0.356191570502E+03 0.92412E-02 -0.29066E-02 70620 0.638E-01 0.558E-01
DAV: 4 -0.356189919106E+03 0.16514E-02 -0.10075E-02 67740 0.391E-01 0.163E-01
DAV: 5 -0.356190108485E+03 -0.18938E-03 -0.20135E-03 66813 0.151E-01 0.643E-02
DAV: 6 -0.356190110471E+03 -0.19863E-05 -0.30242E-04 67344 0.584E-02 0.352E-02
DAV: 7 -0.356190094418E+03 0.16053E-04 -0.46634E-05 65463 0.355E-02 0.152E-02
DAV: 8 -0.356190094804E+03 -0.38585E-06 -0.23458E-05 45150 0.168E-02
28 F= -.35619009E+03 E0= -.35619473E+03 d E =-.204587E+00
trial-energy change: -0.204587 1 .order -0.203817 -0.318596 -0.089039
step: 0.3423(harm= 0.3449) dis= 0.04804 next Energy= -356.206939 (dE=-0.221E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356195862480E+03 -0.57681E-02 -0.70415E+00 57720 0.873E+00 0.548E-01
DAV: 2 -0.356208373950E+03 -0.12511E-01 -0.15710E-01 66615 0.117E+00 0.378E-01
DAV: 3 -0.356206992136E+03 0.13818E-02 -0.42532E-03 70548 0.248E-01 0.207E-01
DAV: 4 -0.356206755690E+03 0.23645E-03 -0.15474E-03 68568 0.151E-01 0.594E-02
DAV: 5 -0.356206785380E+03 -0.29690E-04 -0.31619E-04 65580 0.594E-02 0.247E-02
DAV: 6 -0.356206784245E+03 0.11347E-05 -0.36515E-05 62925 0.207E-02
29 F= -.35620678E+03 E0= -.35621143E+03 d E =-.221276E+00
curvature: -0.98 expect dE=-0.992E+00 dE for cont linesearch -0.125E-05
trial: gam= 0.78836 g(F)= 0.101E+01 g(S)= 0.000E+00 ort =-0.305E-02 (trialstep = 0.267E+00)
search vector abs. value= 0.554E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356312056084E+03 -0.10527E+00 -0.40932E+01 57720 0.212E+01 0.133E+00
DAV: 2 -0.356385590993E+03 -0.73535E-01 -0.91158E-01 66354 0.285E+00 0.934E-01
DAV: 3 -0.356377928601E+03 0.76624E-02 -0.20930E-02 70629 0.560E-01 0.539E-01
DAV: 4 -0.356376168902E+03 0.17597E-02 -0.10568E-02 67947 0.391E-01 0.126E-01
DAV: 5 -0.356376336700E+03 -0.16780E-03 -0.21335E-03 66192 0.158E-01 0.607E-02
DAV: 6 -0.356376335147E+03 0.15530E-05 -0.21983E-04 69000 0.545E-02 0.301E-02
DAV: 7 -0.356376328222E+03 0.69242E-05 -0.36192E-05 61242 0.263E-02
30 F= -.35637633E+03 E0= -.35638099E+03 d E =-.169544E+00
trial-energy change: -0.169544 1 .order -0.169665 -0.270100 -0.069230
step: 0.3594(harm= 0.3594) dis= 0.03793 next Energy= -356.388379 (dE=-0.182E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356381003729E+03 -0.46686E-02 -0.48684E+00 57720 0.730E+00 0.447E-01
DAV: 2 -0.356389453279E+03 -0.84495E-02 -0.10576E-01 66309 0.974E-01 0.319E-01
DAV: 3 -0.356388532111E+03 0.92117E-03 -0.25268E-03 70710 0.196E-01 0.179E-01
DAV: 4 -0.356388342881E+03 0.18923E-03 -0.12786E-03 67497 0.135E-01 0.415E-02
DAV: 5 -0.356388358597E+03 -0.15716E-04 -0.25492E-04 67173 0.554E-02 0.211E-02
DAV: 6 -0.356388358069E+03 0.52801E-06 -0.24851E-05 49938 0.189E-02
31 F= -.35638836E+03 E0= -.35639302E+03 d E =-.181574E+00
curvature: -0.98 expect dE=-0.841E+00 dE for cont linesearch -0.162E-06
trial: gam= 0.85567 g(F)= 0.854E+00 g(S)= 0.000E+00 ort = 0.955E-03 (trialstep = 0.286E+00)
search vector abs. value= 0.491E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356493957989E+03 -0.10560E+00 -0.40628E+01 57720 0.210E+01 0.134E+00
DAV: 2 -0.356564819714E+03 -0.70862E-01 -0.88668E-01 66984 0.277E+00 0.921E-01
DAV: 3 -0.356556863953E+03 0.79558E-02 -0.21658E-02 70449 0.578E-01 0.511E-01
DAV: 4 -0.356555313477E+03 0.15505E-02 -0.92957E-03 67497 0.362E-01 0.136E-01
DAV: 5 -0.356555493206E+03 -0.17973E-03 -0.17901E-03 67299 0.139E-01 0.580E-02
DAV: 6 -0.356555491946E+03 0.12591E-05 -0.19832E-04 68361 0.505E-02 0.295E-02
DAV: 7 -0.356555483352E+03 0.85946E-05 -0.30872E-05 56355 0.272E-02
32 F= -.35655548E+03 E0= -.35656006E+03 d E =-.167125E+00
trial-energy change: -0.167125 1 .order -0.165863 -0.244282 -0.087445
step: 0.4341(harm= 0.4450) dis= 0.03698 next Energy= -356.578372 (dE=-0.190E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356562048350E+03 -0.65564E-02 -0.10992E+01 57720 0.109E+01 0.684E-01
DAV: 2 -0.356581424523E+03 -0.19376E-01 -0.24369E-01 66750 0.144E+00 0.484E-01
DAV: 3 -0.356579178139E+03 0.22464E-02 -0.59608E-03 70467 0.303E-01 0.264E-01
DAV: 4 -0.356578760315E+03 0.41782E-03 -0.25469E-03 68253 0.191E-01 0.686E-02
DAV: 5 -0.356578807760E+03 -0.47445E-04 -0.49665E-04 66480 0.726E-02 0.309E-02
DAV: 6 -0.356578807352E+03 0.40817E-06 -0.57146E-05 67470 0.270E-02
33 F= -.35657881E+03 E0= -.35658334E+03 d E =-.190449E+00
curvature: -1.27 expect dE=-0.116E+01 dE for cont linesearch -0.678E-05
trial: gam= 1.08720 g(F)= 0.909E+00 g(S)= 0.000E+00 ort = 0.512E-02 (trialstep = 0.230E+00)
search vector abs. value= 0.672E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356667431832E+03 -0.88624E-01 -0.34848E+01 57720 0.195E+01 0.125E+00
DAV: 2 -0.356727864812E+03 -0.60433E-01 -0.77173E-01 67074 0.261E+00 0.853E-01
DAV: 3 -0.356721394934E+03 0.64699E-02 -0.19184E-02 70980 0.514E-01 0.473E-01
DAV: 4 -0.356720206003E+03 0.11889E-02 -0.65951E-03 66624 0.317E-01 0.129E-01
DAV: 5 -0.356720335411E+03 -0.12941E-03 -0.12780E-03 68451 0.119E-01 0.513E-02
DAV: 6 -0.356720328885E+03 0.65253E-05 -0.17644E-04 68487 0.474E-02 0.269E-02
DAV: 7 -0.356720317916E+03 0.10969E-04 -0.22330E-05 50586 0.260E-02 0.120E-02
DAV: 8 -0.356720317379E+03 0.53698E-06 -0.19854E-05 46275 0.156E-02
34 F= -.35672032E+03 E0= -.35672479E+03 d E =-.141510E+00
trial-energy change: -0.141510 1 .order -0.141464 -0.210708 -0.072221
step: 0.3504(harm= 0.3504) dis= 0.04155 next Energy= -356.739104 (dE=-0.160E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356724653969E+03 -0.43361E-02 -0.94731E+00 57720 0.102E+01 0.643E-01
DAV: 2 -0.356740772461E+03 -0.16118E-01 -0.20656E-01 66993 0.134E+00 0.442E-01
DAV: 3 -0.356738947850E+03 0.18246E-02 -0.52233E-03 70881 0.272E-01 0.237E-01
DAV: 4 -0.356738641611E+03 0.30624E-03 -0.18464E-03 66561 0.166E-01 0.627E-02
DAV: 5 -0.356738676156E+03 -0.34546E-04 -0.35008E-04 68775 0.620E-02 0.271E-02
DAV: 6 -0.356738673275E+03 0.28810E-05 -0.44816E-05 66084 0.242E-02
35 F= -.35673867E+03 E0= -.35674312E+03 d E =-.159866E+00
curvature: -1.29 expect dE=-0.874E+00 dE for cont linesearch -0.778E-05
trial: gam= 0.78340 g(F)= 0.679E+00 g(S)= 0.000E+00 ort =-0.637E-02 (trialstep = 0.254E+00)
search vector abs. value= 0.480E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356812138916E+03 -0.73463E-01 -0.30037E+01 57720 0.180E+01 0.118E+00
DAV: 2 -0.356864915657E+03 -0.52777E-01 -0.67059E-01 67281 0.241E+00 0.797E-01
DAV: 3 -0.356859371975E+03 0.55437E-02 -0.16067E-02 70980 0.490E-01 0.447E-01
DAV: 4 -0.356858422848E+03 0.94913E-03 -0.78485E-03 66354 0.332E-01 0.120E-01
DAV: 5 -0.356858527190E+03 -0.10434E-03 -0.13251E-03 68343 0.131E-01 0.531E-02
DAV: 6 -0.356858527781E+03 -0.59136E-06 -0.18402E-04 66876 0.467E-02 0.268E-02
DAV: 7 -0.356858521441E+03 0.63402E-05 -0.29059E-05 53025 0.268E-02
36 F= -.35685852E+03 E0= -.35686288E+03 d E =-.119848E+00
trial-energy change: -0.119848 1 .order -0.119664 -0.171282 -0.068045
step: 0.4219(harm= 0.4219) dis= 0.04576 next Energy= -356.880762 (dE=-0.142E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356860825818E+03 -0.22980E-02 -0.13050E+01 57720 0.119E+01 0.766E-01
DAV: 2 -0.356883425430E+03 -0.22600E-01 -0.28741E-01 67281 0.158E+00 0.525E-01
DAV: 3 -0.356880940164E+03 0.24853E-02 -0.69488E-03 70980 0.326E-01 0.291E-01
DAV: 4 -0.356880520112E+03 0.42005E-03 -0.34587E-03 66264 0.220E-01 0.762E-02
DAV: 5 -0.356880563386E+03 -0.43274E-04 -0.58680E-04 68658 0.867E-02 0.350E-02
DAV: 6 -0.356880562817E+03 0.56931E-06 -0.81791E-05 65967 0.314E-02
37 F= -.35688056E+03 E0= -.35688487E+03 d E =-.141890E+00
curvature: -1.50 expect dE=-0.104E+01 dE for cont linesearch -0.128E-04
trial: gam= 1.03026 g(F)= 0.692E+00 g(S)= 0.000E+00 ort =-0.640E-02 (trialstep = 0.239E+00)
search vector abs. value= 0.577E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356954157450E+03 -0.73594E-01 -0.30784E+01 57720 0.181E+01 0.119E+00
DAV: 2 -0.357006062665E+03 -0.51905E-01 -0.66536E-01 66345 0.241E+00 0.816E-01
DAV: 3 -0.357000618006E+03 0.54447E-02 -0.15819E-02 70476 0.502E-01 0.467E-01
DAV: 4 -0.356999531017E+03 0.10870E-02 -0.89835E-03 66291 0.352E-01 0.113E-01
DAV: 5 -0.356999613635E+03 -0.82619E-04 -0.15826E-03 68973 0.153E-01 0.532E-02
DAV: 6 -0.356999614594E+03 -0.95921E-06 -0.21216E-04 68658 0.493E-02 0.287E-02
DAV: 7 -0.356999610948E+03 0.36462E-05 -0.33209E-05 57651 0.228E-02
38 F= -.35699961E+03 E0= -.35700386E+03 d E =-.119048E+00
trial-energy change: -0.119048 1 .order -0.118965 -0.164011 -0.073918
step: 0.4355(harm= 0.4355) dis= 0.04917 next Energy= -357.029851 (dE=-0.149E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.356998191416E+03 0.14232E-02 -0.20734E+01 57720 0.149E+01 0.975E-01
DAV: 2 -0.357033598001E+03 -0.35407E-01 -0.45348E-01 66246 0.196E+00 0.674E-01
DAV: 3 -0.357029829578E+03 0.37684E-02 -0.10773E-02 70440 0.410E-01 0.384E-01
DAV: 4 -0.357029041724E+03 0.78785E-03 -0.60474E-03 65976 0.290E-01 0.919E-02
DAV: 5 -0.357029096945E+03 -0.55221E-04 -0.11242E-03 69351 0.126E-01 0.434E-02
DAV: 6 -0.357029096217E+03 0.72761E-06 -0.14139E-04 68406 0.402E-02 0.238E-02
DAV: 7 -0.357029093089E+03 0.31286E-05 -0.21287E-05 45744 0.192E-02
39 F= -.35702909E+03 E0= -.35703330E+03 d E =-.148530E+00
curvature: -1.83 expect dE=-0.133E+01 dE for cont linesearch -0.219E-04
trial: gam= 1.07026 g(F)= 0.724E+00 g(S)= 0.000E+00 ort =-0.830E-02 (trialstep = 0.220E+00)
search vector abs. value= 0.731E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357094869772E+03 -0.65774E-01 -0.33879E+01 57720 0.191E+01 0.124E+00
DAV: 2 -0.357152564670E+03 -0.57695E-01 -0.72908E-01 66399 0.250E+00 0.823E-01
DAV: 3 -0.357147056230E+03 0.55084E-02 -0.15214E-02 70863 0.474E-01 0.463E-01
DAV: 4 -0.357146111086E+03 0.94514E-03 -0.75860E-03 66534 0.337E-01 0.105E-01
DAV: 5 -0.357146224408E+03 -0.11332E-03 -0.13935E-03 66921 0.132E-01 0.498E-02
DAV: 6 -0.357146224393E+03 0.15056E-07 -0.16877E-04 68847 0.436E-02 0.250E-02
DAV: 7 -0.357146217684E+03 0.67083E-05 -0.20396E-05 49272 0.238E-02
40 F= -.35714622E+03 E0= -.35715040E+03 d E =-.117125E+00
trial-energy change: -0.117125 1 .order -0.116905 -0.157148 -0.076662
step: 0.4289(harm= 0.4289) dis= 0.05017 next Energy= -357.182509 (dE=-0.153E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357135691871E+03 0.10533E-01 -0.30710E+01 57720 0.182E+01 0.118E+00
DAV: 2 -0.357187417285E+03 -0.51725E-01 -0.65324E-01 66372 0.237E+00 0.781E-01
DAV: 3 -0.357182387798E+03 0.50295E-02 -0.13892E-02 70899 0.453E-01 0.436E-01
DAV: 4 -0.357181536219E+03 0.85158E-03 -0.67398E-03 66462 0.315E-01 0.990E-02
DAV: 5 -0.357181641593E+03 -0.10537E-03 -0.12430E-03 67110 0.122E-01 0.473E-02
DAV: 6 -0.357181640361E+03 0.12317E-05 -0.13928E-04 68793 0.395E-02 0.234E-02
DAV: 7 -0.357181634270E+03 0.60915E-05 -0.17661E-05 46851 0.223E-02
41 F= -.35718163E+03 E0= -.35718580E+03 d E =-.152541E+00
curvature: -2.19 expect dE=-0.144E+01 dE for cont linesearch -0.469E-04
trial: gam= 0.90945 g(F)= 0.658E+00 g(S)= 0.000E+00 ort =-0.125E-01 (trialstep = 0.262E+00)
search vector abs. value= 0.669E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357229476455E+03 -0.47836E-01 -0.43767E+01 57720 0.217E+01 0.143E+00
DAV: 2 -0.357302670758E+03 -0.73194E-01 -0.92171E-01 66309 0.282E+00 0.942E-01
DAV: 3 -0.357295169211E+03 0.75015E-02 -0.21003E-02 70962 0.571E-01 0.527E-01
DAV: 4 -0.357293916291E+03 0.12529E-02 -0.93501E-03 66399 0.362E-01 0.131E-01
DAV: 5 -0.357294087280E+03 -0.17099E-03 -0.16564E-03 64968 0.139E-01 0.556E-02
DAV: 6 -0.357294088455E+03 -0.11750E-05 -0.17659E-04 70260 0.467E-02 0.262E-02
DAV: 7 -0.357294081920E+03 0.65350E-05 -0.26018E-05 49209 0.254E-02
42 F= -.35729408E+03 E0= -.35729821E+03 d E =-.112448E+00
trial-energy change: -0.112448 1 .order -0.112176 -0.169222 -0.055130
step: 0.3879(harm= 0.3879) dis= 0.04167 next Energy= -357.307129 (dE=-0.125E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357292702150E+03 0.13863E-02 -0.10233E+01 57720 0.105E+01 0.670E-01
DAV: 2 -0.357309187142E+03 -0.16485E-01 -0.20897E-01 66219 0.135E+00 0.452E-01
DAV: 3 -0.357307369876E+03 0.18173E-02 -0.49044E-03 70926 0.276E-01 0.239E-01
DAV: 4 -0.357307142072E+03 0.22780E-03 -0.21363E-03 66210 0.172E-01 0.574E-02
DAV: 5 -0.357307173658E+03 -0.31586E-04 -0.35863E-04 68325 0.650E-02 0.268E-02
DAV: 6 -0.357307173273E+03 0.38501E-06 -0.38352E-05 60234 0.223E-02
43 F= -.35730717E+03 E0= -.35731129E+03 d E =-.125539E+00
curvature: -2.00 expect dE=-0.101E+01 dE for cont linesearch -0.644E-05
trial: gam= 0.75027 g(F)= 0.505E+00 g(S)= 0.000E+00 ort =-0.464E-02 (trialstep = 0.287E+00)
search vector abs. value= 0.426E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357344357036E+03 -0.37183E-01 -0.33991E+01 57720 0.192E+01 0.125E+00
DAV: 2 -0.357400897304E+03 -0.56540E-01 -0.72324E-01 66291 0.252E+00 0.855E-01
DAV: 3 -0.357394651218E+03 0.62461E-02 -0.18500E-02 70944 0.520E-01 0.484E-01
DAV: 4 -0.357393257656E+03 0.13936E-02 -0.76583E-03 66048 0.321E-01 0.122E-01
DAV: 5 -0.357393411877E+03 -0.15422E-03 -0.14058E-03 66867 0.127E-01 0.514E-02
DAV: 6 -0.357393407973E+03 0.39048E-05 -0.15302E-04 68748 0.439E-02 0.248E-02
DAV: 7 -0.357393402971E+03 0.50013E-05 -0.22233E-05 49182 0.221E-02
44 F= -.35739340E+03 E0= -.35739749E+03 d E =-.862297E-01
trial-energy change: -0.086230 1 .order -0.086151 -0.143961 -0.028340
step: 0.3571(harm= 0.3571) dis= 0.03091 next Energy= -357.396797 (dE=-0.896E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357394047607E+03 -0.63963E-03 -0.20467E+00 57738 0.471E+00 0.299E-01
DAV: 2 -0.357397406674E+03 -0.33591E-02 -0.43382E-02 66291 0.610E-01 0.208E-01
DAV: 3 -0.357397020241E+03 0.38643E-03 -0.11148E-03 69234 0.127E-01 0.111E-01
DAV: 4 -0.357396954341E+03 0.65901E-04 -0.44647E-04 66273 0.775E-02 0.271E-02
DAV: 5 -0.357396961961E+03 -0.76207E-05 -0.79019E-05 68622 0.299E-02
45 F= -.35739696E+03 E0= -.35740104E+03 d E =-.897887E-01
curvature: -1.52 expect dE=-0.566E+00 dE for cont linesearch -0.103E-06
trial: gam= 0.73737 g(F)= 0.373E+00 g(S)= 0.000E+00 ort = 0.539E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.269E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357445203563E+03 -0.48249E-01 -0.24450E+01 57720 0.162E+01 0.104E+00
DAV: 2 -0.357483623362E+03 -0.38420E-01 -0.49861E-01 66615 0.209E+00 0.694E-01
DAV: 3 -0.357479452138E+03 0.41712E-02 -0.11733E-02 70971 0.406E-01 0.376E-01
DAV: 4 -0.357478856931E+03 0.59521E-03 -0.51031E-03 66363 0.278E-01 0.892E-02
DAV: 5 -0.357478944595E+03 -0.87664E-04 -0.96482E-04 68469 0.106E-01 0.426E-02
DAV: 6 -0.357478943493E+03 0.11021E-05 -0.12332E-04 67398 0.385E-02 0.218E-02
DAV: 7 -0.357478937482E+03 0.60112E-05 -0.19319E-05 49056 0.226E-02
46 F= -.35747894E+03 E0= -.35748299E+03 d E =-.819755E-01
trial-energy change: -0.081976 1 .order -0.081764 -0.112456 -0.051073
step: 0.5422(harm= 0.5511) dis= 0.03653 next Energy= -357.499532 (dE=-0.103E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357478691642E+03 0.25185E-03 -0.15736E+01 57720 0.130E+01 0.826E-01
DAV: 2 -0.357503191150E+03 -0.24500E-01 -0.31904E-01 66516 0.167E+00 0.557E-01
DAV: 3 -0.357500456995E+03 0.27342E-02 -0.76435E-03 70953 0.330E-01 0.297E-01
DAV: 4 -0.357500086895E+03 0.37010E-03 -0.33117E-03 66336 0.224E-01 0.708E-02
DAV: 5 -0.357500143419E+03 -0.56524E-04 -0.63822E-04 68604 0.854E-02 0.349E-02
DAV: 6 -0.357500142080E+03 0.13396E-05 -0.77076E-05 67344 0.309E-02
47 F= -.35750014E+03 E0= -.35750418E+03 d E =-.103180E+00
curvature: -1.98 expect dE=-0.104E+01 dE for cont linesearch -0.222E-04
trial: gam= 1.41016 g(F)= 0.524E+00 g(S)= 0.000E+00 ort = 0.549E-02 (trialstep = 0.159E+00)
search vector abs. value= 0.589E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357548364641E+03 -0.48221E-01 -0.15006E+01 57720 0.127E+01 0.814E-01
DAV: 2 -0.357571750251E+03 -0.23386E-01 -0.30147E-01 66345 0.163E+00 0.545E-01
DAV: 3 -0.357569202067E+03 0.25482E-02 -0.69449E-03 70980 0.321E-01 0.296E-01
DAV: 4 -0.357568837725E+03 0.36434E-03 -0.34134E-03 66300 0.218E-01 0.673E-02
DAV: 5 -0.357568880979E+03 -0.43255E-04 -0.60405E-04 68649 0.881E-02 0.343E-02
DAV: 6 -0.357568880683E+03 0.29667E-06 -0.69487E-05 67929 0.288E-02
48 F= -.35756888E+03 E0= -.35757290E+03 d E =-.687386E-01
trial-energy change: -0.068739 1 .order -0.068688 -0.084803 -0.052572
step: 0.4196(harm= 0.4196) dis= 0.04125 next Energy= -357.611706 (dE=-0.112E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357556939183E+03 0.11942E-01 -0.39910E+01 57720 0.208E+01 0.135E+00
DAV: 2 -0.357619795067E+03 -0.62856E-01 -0.80614E-01 66336 0.267E+00 0.891E-01
DAV: 3 -0.357613102993E+03 0.66921E-02 -0.18670E-02 71061 0.520E-01 0.496E-01
DAV: 4 -0.357611910490E+03 0.11925E-02 -0.85680E-03 66327 0.350E-01 0.116E-01
DAV: 5 -0.357612063589E+03 -0.15310E-03 -0.16156E-03 68280 0.140E-01 0.554E-02
DAV: 6 -0.357612060839E+03 0.27493E-05 -0.17713E-04 68568 0.469E-02 0.279E-02
DAV: 7 -0.357612055692E+03 0.51470E-05 -0.33283E-05 56238 0.260E-02
49 F= -.35761206E+03 E0= -.35761606E+03 d E =-.111914E+00
curvature: -2.32 expect dE=-0.923E+00 dE for cont linesearch -0.204E-05
trial: gam= 0.80380 g(F)= 0.397E+00 g(S)= 0.000E+00 ort = 0.228E-02 (trialstep = 0.212E+00)
search vector abs. value= 0.421E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357644746382E+03 -0.32686E-01 -0.19334E+01 57720 0.144E+01 0.927E-01
DAV: 2 -0.357675276272E+03 -0.30530E-01 -0.39276E-01 66273 0.186E+00 0.612E-01
DAV: 3 -0.357672124808E+03 0.31515E-02 -0.10500E-02 70854 0.373E-01 0.330E-01
DAV: 4 -0.357671687584E+03 0.43722E-03 -0.35021E-03 67227 0.228E-01 0.875E-02
DAV: 5 -0.357671762399E+03 -0.74815E-04 -0.64176E-04 68280 0.867E-02 0.370E-02
DAV: 6 -0.357671763716E+03 -0.13174E-05 -0.86380E-05 66246 0.321E-02
50 F= -.35767176E+03 E0= -.35767576E+03 d E =-.597080E-01
trial-energy change: -0.059708 1 .order -0.059847 -0.084393 -0.035302
step: 0.3636(harm= 0.3636) dis= 0.02724 next Energy= -357.684596 (dE=-0.725E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357670799818E+03 0.96258E-03 -0.10003E+01 57720 0.104E+01 0.664E-01
DAV: 2 -0.357686654408E+03 -0.15855E-01 -0.20363E-01 66273 0.134E+00 0.439E-01
DAV: 3 -0.357685053319E+03 0.16011E-02 -0.53969E-03 70746 0.267E-01 0.233E-01
DAV: 4 -0.357684864399E+03 0.18892E-03 -0.18177E-03 67353 0.164E-01 0.616E-02
DAV: 5 -0.357684899745E+03 -0.35346E-04 -0.31829E-04 68433 0.618E-02 0.267E-02
DAV: 6 -0.357684900190E+03 -0.44498E-06 -0.44188E-05 62151 0.228E-02
51 F= -.35768490E+03 E0= -.35768890E+03 d E =-.728445E-01
curvature: -1.92 expect dE=-0.600E+00 dE for cont linesearch -0.164E-04
trial: gam= 0.77204 g(F)= 0.313E+00 g(S)= 0.000E+00 ort = 0.601E-02 (trialstep = 0.242E+00)
search vector abs. value= 0.283E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357720497956E+03 -0.35598E-01 -0.16863E+01 57720 0.134E+01 0.855E-01
DAV: 2 -0.357747739648E+03 -0.27242E-01 -0.34620E-01 66291 0.174E+00 0.566E-01
DAV: 3 -0.357745175537E+03 0.25641E-02 -0.79134E-03 70566 0.328E-01 0.308E-01
DAV: 4 -0.357744787082E+03 0.38846E-03 -0.33811E-03 66282 0.219E-01 0.692E-02
DAV: 5 -0.357744849835E+03 -0.62754E-04 -0.67844E-04 68595 0.912E-02 0.349E-02
DAV: 6 -0.357744848099E+03 0.17362E-05 -0.59672E-05 66822 0.277E-02
52 F= -.35774485E+03 E0= -.35774885E+03 d E =-.599479E-01
trial-energy change: -0.059948 1 .order -0.059846 -0.076814 -0.042879
step: 0.5476(harm= 0.5476) dis= 0.03725 next Energy= -357.771836 (dE=-0.869E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357732369204E+03 0.12481E-01 -0.26959E+01 57720 0.170E+01 0.109E+00
DAV: 2 -0.357776343682E+03 -0.43974E-01 -0.55797E-01 66291 0.221E+00 0.721E-01
DAV: 3 -0.357772202446E+03 0.41412E-02 -0.12891E-02 70611 0.418E-01 0.396E-01
DAV: 4 -0.357771500567E+03 0.70188E-03 -0.54980E-03 66318 0.279E-01 0.896E-02
DAV: 5 -0.357771610887E+03 -0.11032E-03 -0.11270E-03 68334 0.117E-01 0.452E-02
DAV: 6 -0.357771607472E+03 0.34154E-05 -0.10199E-04 68703 0.363E-02 0.237E-02
DAV: 7 -0.357771602569E+03 0.49024E-05 -0.15874E-05 40623 0.189E-02
53 F= -.35777160E+03 E0= -.35777561E+03 d E =-.867024E-01
curvature: -2.44 expect dE=-0.113E+01 dE for cont linesearch -0.108E-04
trial: gam= 1.50077 g(F)= 0.462E+00 g(S)= 0.000E+00 ort =-0.354E-02 (trialstep = 0.126E+00)
search vector abs. value= 0.683E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357802960851E+03 -0.31353E-01 -0.10793E+01 57720 0.108E+01 0.673E-01
DAV: 2 -0.357820926220E+03 -0.17965E-01 -0.22398E-01 66273 0.138E+00 0.455E-01
DAV: 3 -0.357819174217E+03 0.17520E-02 -0.48004E-03 69882 0.269E-01 0.241E-01
DAV: 4 -0.357818974211E+03 0.20001E-03 -0.22471E-03 66435 0.181E-01 0.531E-02
DAV: 5 -0.357819018408E+03 -0.44196E-04 -0.46854E-04 68154 0.732E-02 0.302E-02
DAV: 6 -0.357819017266E+03 0.11419E-05 -0.34577E-05 56634 0.227E-02
54 F= -.35781902E+03 E0= -.35782303E+03 d E =-.474147E-01
trial-energy change: -0.047415 1 .order -0.047295 -0.057358 -0.037233
step: 0.3379(harm= 0.3581) dis= 0.03748 next Energy= -357.851029 (dE=-0.794E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357807343788E+03 0.11675E-01 -0.30785E+01 57720 0.182E+01 0.115E+00
DAV: 2 -0.357858666479E+03 -0.51323E-01 -0.63851E-01 66300 0.234E+00 0.764E-01
DAV: 3 -0.357853833193E+03 0.48333E-02 -0.13820E-02 69882 0.449E-01 0.407E-01
DAV: 4 -0.357853238060E+03 0.59513E-03 -0.59972E-03 66768 0.298E-01 0.899E-02
DAV: 5 -0.357853371910E+03 -0.13385E-03 -0.12678E-03 67362 0.119E-01 0.501E-02
DAV: 6 -0.357853369234E+03 0.26764E-05 -0.10302E-04 68307 0.385E-02 0.239E-02
DAV: 7 -0.357853365467E+03 0.37665E-05 -0.19756E-05 43206 0.209E-02
55 F= -.35785337E+03 E0= -.35785737E+03 d E =-.817629E-01
curvature: -2.66 expect dE=-0.772E+00 dE for cont linesearch -0.254E-03
trial: gam= 0.53186 g(F)= 0.291E+00 g(S)= 0.000E+00 ort = 0.255E-01 (trialstep = 0.168E+00)
search vector abs. value= 0.225E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357883266014E+03 -0.29897E-01 -0.65301E+00 57720 0.841E+00 0.539E-01
DAV: 2 -0.357894885331E+03 -0.11619E-01 -0.14512E-01 65805 0.111E+00 0.357E-01
DAV: 3 -0.357893742419E+03 0.11429E-02 -0.34553E-03 68901 0.214E-01 0.188E-01
DAV: 4 -0.357893576301E+03 0.16612E-03 -0.13655E-03 66039 0.142E-01 0.433E-02
DAV: 5 -0.357893599811E+03 -0.23510E-04 -0.26784E-04 68073 0.567E-02 0.239E-02
DAV: 6 -0.357893598773E+03 0.10373E-05 -0.24027E-05 47229 0.176E-02
56 F= -.35789360E+03 E0= -.35789760E+03 d E =-.402333E-01
trial-energy change: -0.040233 1 .order -0.040221 -0.051150 -0.029292
step: 0.3934(harm= 0.3934) dis= 0.02588 next Energy= -357.913214 (dE=-0.598E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357895265018E+03 -0.16652E-02 -0.11728E+01 57720 0.113E+01 0.723E-01
DAV: 2 -0.357916193432E+03 -0.20928E-01 -0.26098E-01 65850 0.149E+00 0.476E-01
DAV: 3 -0.357914169802E+03 0.20236E-02 -0.60854E-03 69414 0.284E-01 0.251E-01
DAV: 4 -0.357913876806E+03 0.29300E-03 -0.24555E-03 66039 0.190E-01 0.574E-02
DAV: 5 -0.357913917351E+03 -0.40545E-04 -0.47873E-04 67785 0.758E-02 0.317E-02
DAV: 6 -0.357913915551E+03 0.18001E-05 -0.47114E-05 64608 0.235E-02
57 F= -.35791392E+03 E0= -.35791790E+03 d E =-.605501E-01
curvature: -1.45 expect dE=-0.406E+00 dE for cont linesearch -0.242E-04
trial: gam= 1.00315 g(F)= 0.279E+00 g(S)= 0.000E+00 ort = 0.611E-02 (trialstep = 0.188E+00)
search vector abs. value= 0.255E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357943239633E+03 -0.29322E-01 -0.88859E+00 57726 0.973E+00 0.623E-01
DAV: 2 -0.357958460446E+03 -0.15221E-01 -0.19139E-01 66093 0.127E+00 0.417E-01
DAV: 3 -0.357957100847E+03 0.13596E-02 -0.45993E-03 69702 0.252E-01 0.226E-01
DAV: 4 -0.357956925545E+03 0.17530E-03 -0.17491E-03 66048 0.160E-01 0.590E-02
DAV: 5 -0.357956966898E+03 -0.41353E-04 -0.35231E-04 67740 0.642E-02 0.284E-02
DAV: 6 -0.357956967122E+03 -0.22330E-06 -0.48798E-05 63276 0.242E-02
58 F= -.35795697E+03 E0= -.35796095E+03 d E =-.430516E-01
trial-energy change: -0.043052 1 .order -0.043010 -0.053589 -0.032431
step: 0.4752(harm= 0.4752) dis= 0.03458 next Energy= -357.981782 (dE=-0.679E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.357949296902E+03 0.76700E-02 -0.20866E+01 57720 0.149E+01 0.957E-01
DAV: 2 -0.357985528475E+03 -0.36232E-01 -0.45484E-01 66147 0.195E+00 0.643E-01
DAV: 3 -0.357982304038E+03 0.32244E-02 -0.10969E-02 69828 0.393E-01 0.353E-01
DAV: 4 -0.357981820135E+03 0.48390E-03 -0.42970E-03 66336 0.249E-01 0.923E-02
DAV: 5 -0.357981924951E+03 -0.10482E-03 -0.88637E-04 66597 0.101E-01 0.444E-02
DAV: 6 -0.357981924633E+03 0.31882E-06 -0.11342E-04 68622 0.371E-02 0.237E-02
DAV: 7 -0.357981920264E+03 0.43687E-05 -0.16634E-05 46446 0.204E-02
59 F= -.35798192E+03 E0= -.35798590E+03 d E =-.680047E-01
curvature: -2.13 expect dE=-0.592E+00 dE for cont linesearch -0.480E-06
trial: gam= 0.97687 g(F)= 0.279E+00 g(S)= 0.000E+00 ort = 0.760E-03 (trialstep = 0.230E+00)
search vector abs. value= 0.272E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358006505301E+03 -0.24581E-01 -0.14249E+01 57720 0.123E+01 0.789E-01
DAV: 2 -0.358030714896E+03 -0.24210E-01 -0.30645E-01 66633 0.159E+00 0.533E-01
DAV: 3 -0.358028215250E+03 0.24996E-02 -0.65346E-03 70251 0.304E-01 0.285E-01
DAV: 4 -0.358027885872E+03 0.32938E-03 -0.31745E-03 66174 0.210E-01 0.633E-02
DAV: 5 -0.358027942297E+03 -0.56424E-04 -0.59369E-04 67704 0.862E-02 0.331E-02
DAV: 6 -0.358027942647E+03 -0.35005E-06 -0.59897E-05 66201 0.265E-02
60 F= -.35802794E+03 E0= -.35803193E+03 d E =-.460224E-01
trial-energy change: -0.046022 1 .order -0.045969 -0.064348 -0.027591
step: 0.4034(harm= 0.4034) dis= 0.03093 next Energy= -358.038245 (dE=-0.563E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358026310653E+03 0.16316E-02 -0.80385E+00 57720 0.919E+00 0.592E-01
DAV: 2 -0.358039760850E+03 -0.13450E-01 -0.17055E-01 66687 0.119E+00 0.398E-01
DAV: 3 -0.358038383399E+03 0.13775E-02 -0.36761E-03 70062 0.228E-01 0.211E-01
DAV: 4 -0.358038225204E+03 0.15820E-03 -0.17273E-03 66093 0.155E-01 0.473E-02
DAV: 5 -0.358038254958E+03 -0.29754E-04 -0.31789E-04 67857 0.635E-02 0.246E-02
DAV: 6 -0.358038254969E+03 -0.10888E-07 -0.32907E-05 56445 0.200E-02
61 F= -.35803825E+03 E0= -.35804224E+03 d E =-.563347E-01
curvature: -1.96 expect dE=-0.510E+00 dE for cont linesearch -0.904E-06
trial: gam= 0.91021 g(F)= 0.260E+00 g(S)= 0.000E+00 ort =-0.112E-02 (trialstep = 0.265E+00)
search vector abs. value= 0.251E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358055830792E+03 -0.17576E-01 -0.17545E+01 57720 0.136E+01 0.893E-01
DAV: 2 -0.358085230316E+03 -0.29400E-01 -0.37415E-01 66669 0.178E+00 0.584E-01
DAV: 3 -0.358082205447E+03 0.30249E-02 -0.92914E-03 70746 0.352E-01 0.306E-01
DAV: 4 -0.358081915248E+03 0.29020E-03 -0.33959E-03 66246 0.220E-01 0.741E-02
DAV: 5 -0.358081988002E+03 -0.72753E-04 -0.60634E-04 66975 0.855E-02 0.347E-02
DAV: 6 -0.358081987809E+03 0.19205E-06 -0.53625E-05 65076 0.241E-02
62 F= -.35808199E+03 E0= -.35808597E+03 d E =-.437328E-01
trial-energy change: -0.043733 1 .order -0.043760 -0.068579 -0.018941
step: 0.3662(harm= 0.3662) dis= 0.02717 next Energy= -358.085629 (dE=-0.474E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358081985573E+03 0.24283E-05 -0.25576E+00 57720 0.519E+00 0.341E-01
DAV: 2 -0.358086202649E+03 -0.42171E-02 -0.53990E-02 66759 0.677E-01 0.222E-01
DAV: 3 -0.358085783861E+03 0.41879E-03 -0.13330E-03 69009 0.134E-01 0.115E-01
DAV: 4 -0.358085755748E+03 0.28113E-04 -0.49050E-04 66345 0.837E-02 0.284E-02
DAV: 5 -0.358085765851E+03 -0.10103E-04 -0.84862E-05 68208 0.324E-02 0.133E-02
DAV: 6 -0.358085765737E+03 0.11403E-06 -0.72585E-06 39858 0.939E-03
63 F= -.35808577E+03 E0= -.35808975E+03 d E =-.475108E-01
curvature: -1.78 expect dE=-0.358E+00 dE for cont linesearch -0.329E-05
trial: gam= 0.73140 g(F)= 0.202E+00 g(S)= 0.000E+00 ort = 0.216E-02 (trialstep = 0.285E+00)
search vector abs. value= 0.155E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358107216517E+03 -0.21451E-01 -0.11740E+01 57720 0.111E+01 0.730E-01
DAV: 2 -0.358126552976E+03 -0.19336E-01 -0.24799E-01 66228 0.145E+00 0.497E-01
DAV: 3 -0.358124176062E+03 0.23769E-02 -0.58249E-03 69657 0.295E-01 0.254E-01
DAV: 4 -0.358123863704E+03 0.31236E-03 -0.28118E-03 66075 0.195E-01 0.555E-02
DAV: 5 -0.358123903942E+03 -0.40238E-04 -0.51226E-04 68325 0.768E-02 0.325E-02
DAV: 6 -0.358123901923E+03 0.20196E-05 -0.38571E-05 61476 0.222E-02
64 F= -.35812390E+03 E0= -.35812788E+03 d E =-.381362E-01
trial-energy change: -0.038136 1 .order -0.038031 -0.057987 -0.018076
step: 0.4116(harm= 0.4144) dis= 0.02428 next Energy= -358.127913 (dE=-0.421E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358124656432E+03 -0.75249E-03 -0.23044E+00 57726 0.494E+00 0.324E-01
DAV: 2 -0.358128510037E+03 -0.38536E-02 -0.49360E-02 66165 0.645E-01 0.221E-01
DAV: 3 -0.358128049221E+03 0.46082E-03 -0.11407E-03 67947 0.132E-01 0.114E-01
DAV: 4 -0.358127983006E+03 0.66215E-04 -0.56739E-04 66399 0.877E-02 0.250E-02
DAV: 5 -0.358127991198E+03 -0.81912E-05 -0.10537E-04 68451 0.349E-02 0.146E-02
DAV: 6 -0.358127990660E+03 0.53737E-06 -0.70824E-06 39921 0.101E-02
65 F= -.35812799E+03 E0= -.35813196E+03 d E =-.422249E-01
curvature: -1.58 expect dE=-0.311E+00 dE for cont linesearch -0.127E-05
trial: gam= 0.99006 g(F)= 0.197E+00 g(S)= 0.000E+00 ort = 0.111E-02 (trialstep = 0.280E+00)
search vector abs. value= 0.172E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358151688439E+03 -0.23697E-01 -0.11332E+01 57720 0.110E+01 0.723E-01
DAV: 2 -0.358169420285E+03 -0.17732E-01 -0.23112E-01 65967 0.142E+00 0.490E-01
DAV: 3 -0.358167247095E+03 0.21732E-02 -0.56788E-03 69117 0.295E-01 0.243E-01
DAV: 4 -0.358167088978E+03 0.15812E-03 -0.24622E-03 66399 0.180E-01 0.559E-02
DAV: 5 -0.358167121795E+03 -0.32817E-04 -0.44027E-04 68325 0.718E-02 0.311E-02
DAV: 6 -0.358167120250E+03 0.15450E-05 -0.31895E-05 53979 0.227E-02
66 F= -.35816712E+03 E0= -.35817110E+03 d E =-.391296E-01
trial-energy change: -0.039130 1 .order -0.039037 -0.055478 -0.022597
step: 0.4724(harm= 0.4724) dis= 0.03159 next Energy= -358.174792 (dE=-0.468E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358167780100E+03 -0.65830E-03 -0.53564E+00 57720 0.758E+00 0.496E-01
DAV: 2 -0.358176063260E+03 -0.82832E-02 -0.10811E-01 65922 0.972E-01 0.336E-01
DAV: 3 -0.358175051051E+03 0.10122E-02 -0.26909E-03 68856 0.204E-01 0.165E-01
DAV: 4 -0.358174981924E+03 0.69126E-04 -0.11522E-03 66426 0.124E-01 0.385E-02
DAV: 5 -0.358174996783E+03 -0.14859E-04 -0.20572E-04 68442 0.491E-02 0.216E-02
DAV: 6 -0.358174996020E+03 0.76256E-06 -0.14648E-05 41298 0.160E-02
67 F= -.35817500E+03 E0= -.35817897E+03 d E =-.470054E-01
curvature: -2.05 expect dE=-0.459E+00 dE for cont linesearch -0.147E-06
trial: gam= 1.12851 g(F)= 0.224E+00 g(S)= 0.000E+00 ort = 0.351E-03 (trialstep = 0.227E+00)
search vector abs. value= 0.241E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358197008299E+03 -0.22012E-01 -0.10114E+01 57720 0.104E+01 0.707E-01
DAV: 2 -0.358212158652E+03 -0.15150E-01 -0.20360E-01 66192 0.135E+00 0.464E-01
DAV: 3 -0.358210291689E+03 0.18670E-02 -0.59558E-03 68901 0.283E-01 0.225E-01
DAV: 4 -0.358210183607E+03 0.10808E-03 -0.18655E-03 66273 0.157E-01 0.553E-02
DAV: 5 -0.358210212547E+03 -0.28939E-04 -0.28038E-04 67866 0.560E-02 0.266E-02
DAV: 6 -0.358210211542E+03 0.10050E-05 -0.27999E-05 51261 0.197E-02
68 F= -.35821021E+03 E0= -.35821419E+03 d E =-.352155E-01
trial-energy change: -0.035216 1 .order -0.035224 -0.050930 -0.019517
step: 0.3676(harm= 0.3676) dis= 0.03168 next Energy= -358.216283 (dE=-0.413E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358211393321E+03 -0.11808E-02 -0.39058E+00 57720 0.647E+00 0.439E-01
DAV: 2 -0.358217223897E+03 -0.58306E-02 -0.78502E-02 66219 0.837E-01 0.288E-01
DAV: 3 -0.358216510312E+03 0.71359E-03 -0.23081E-03 68901 0.177E-01 0.138E-01
DAV: 4 -0.358216476480E+03 0.33832E-04 -0.72566E-04 66345 0.979E-02 0.346E-02
DAV: 5 -0.358216487340E+03 -0.10859E-04 -0.10694E-04 68145 0.348E-02 0.167E-02
DAV: 6 -0.358216486852E+03 0.48742E-06 -0.10221E-05 40101 0.123E-02
69 F= -.35821649E+03 E0= -.35822046E+03 d E =-.414908E-01
curvature: -1.97 expect dE=-0.353E+00 dE for cont linesearch -0.483E-05
trial: gam= 0.77810 g(F)= 0.179E+00 g(S)= 0.000E+00 ort = 0.243E-02 (trialstep = 0.255E+00)
search vector abs. value= 0.164E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358238163952E+03 -0.21677E-01 -0.83643E+00 57720 0.944E+00 0.655E-01
DAV: 2 -0.358249981777E+03 -0.11818E-01 -0.16636E-01 66327 0.122E+00 0.434E-01
DAV: 3 -0.358248245791E+03 0.17360E-02 -0.50919E-03 68973 0.272E-01 0.212E-01
DAV: 4 -0.358248100666E+03 0.14512E-03 -0.18839E-03 66030 0.155E-01 0.556E-02
DAV: 5 -0.358248122927E+03 -0.22261E-04 -0.29737E-04 68937 0.625E-02 0.268E-02
DAV: 6 -0.358248121077E+03 0.18502E-05 -0.34126E-05 58920 0.221E-02
70 F= -.35824812E+03 E0= -.35825210E+03 d E =-.316342E-01
trial-energy change: -0.031634 1 .order -0.031551 -0.046082 -0.017021
step: 0.4003(harm= 0.4042) dis= 0.03099 next Energy= -358.252990 (dE=-0.365E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358249760740E+03 -0.16378E-02 -0.27239E+00 57720 0.539E+00 0.374E-01
DAV: 2 -0.358253689518E+03 -0.39288E-02 -0.54977E-02 66336 0.701E-01 0.249E-01
DAV: 3 -0.358253121159E+03 0.56836E-03 -0.16717E-03 68937 0.156E-01 0.122E-01
DAV: 4 -0.358253070450E+03 0.50709E-04 -0.62727E-04 66192 0.896E-02 0.321E-02
DAV: 5 -0.358253077429E+03 -0.69782E-05 -0.10085E-04 68784 0.365E-02 0.156E-02
DAV: 6 -0.358253076573E+03 0.85506E-06 -0.10778E-05 40137 0.131E-02
71 F= -.35825308E+03 E0= -.35825705E+03 d E =-.365897E-01
curvature: -1.83 expect dE=-0.314E+00 dE for cont linesearch -0.958E-06
trial: gam= 0.96378 g(F)= 0.171E+00 g(S)= 0.000E+00 ort = 0.926E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.170E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358274721116E+03 -0.21644E-01 -0.96705E+00 57720 0.101E+01 0.709E-01
DAV: 2 -0.358287510589E+03 -0.12789E-01 -0.18662E-01 66300 0.130E+00 0.473E-01
DAV: 3 -0.358285328117E+03 0.21825E-02 -0.65747E-03 69234 0.320E-01 0.219E-01
DAV: 4 -0.358285235223E+03 0.92894E-04 -0.23200E-03 66471 0.169E-01 0.658E-02
DAV: 5 -0.358285258595E+03 -0.23372E-04 -0.30925E-04 69009 0.663E-02 0.299E-02
DAV: 6 -0.358285256550E+03 0.20446E-05 -0.45086E-05 66138 0.252E-02
72 F= -.35828526E+03 E0= -.35828924E+03 d E =-.321800E-01
trial-energy change: -0.032180 1 .order -0.032150 -0.047198 -0.017102
step: 0.4307(harm= 0.4307) dis= 0.03641 next Energy= -358.290085 (dE=-0.370E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358286824906E+03 -0.15663E-02 -0.31228E+00 57720 0.576E+00 0.402E-01
DAV: 2 -0.358290907344E+03 -0.40824E-02 -0.59678E-02 66300 0.738E-01 0.268E-01
DAV: 3 -0.358290214498E+03 0.69285E-03 -0.21449E-03 69162 0.183E-01 0.122E-01
DAV: 4 -0.358290190036E+03 0.24462E-04 -0.73587E-04 66840 0.957E-02 0.373E-02
DAV: 5 -0.358290196688E+03 -0.66524E-05 -0.97674E-05 68568 0.377E-02
73 F= -.35829020E+03 E0= -.35829418E+03 d E =-.371201E-01
curvature: -2.13 expect dE=-0.413E+00 dE for cont linesearch -0.108E-06
trial: gam= 1.11940 g(F)= 0.194E+00 g(S)= 0.000E+00 ort = 0.294E-03 (trialstep = 0.224E+00)
search vector abs. value= 0.232E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358312666760E+03 -0.22477E-01 -0.87111E+00 57720 0.961E+00 0.671E-01
DAV: 2 -0.358323435132E+03 -0.10768E-01 -0.16129E-01 66579 0.122E+00 0.444E-01
DAV: 3 -0.358321496738E+03 0.19384E-02 -0.59902E-03 68649 0.287E-01 0.191E-01
DAV: 4 -0.358321470358E+03 0.26380E-04 -0.17052E-03 67272 0.145E-01 0.558E-02
DAV: 5 -0.358321494106E+03 -0.23748E-04 -0.20967E-04 69009 0.494E-02 0.247E-02
DAV: 6 -0.358321492969E+03 0.11373E-05 -0.22780E-05 47697 0.178E-02
74 F= -.35832149E+03 E0= -.35832549E+03 d E =-.312963E-01
trial-energy change: -0.031296 1 .order -0.031232 -0.043501 -0.018964
step: 0.3964(harm= 0.3964) dis= 0.04123 next Energy= -358.328757 (dE=-0.386E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358323955914E+03 -0.24618E-02 -0.52029E+00 57720 0.742E+00 0.517E-01
DAV: 2 -0.358330265759E+03 -0.63098E-02 -0.95643E-02 66696 0.940E-01 0.341E-01
DAV: 3 -0.358329098629E+03 0.11671E-02 -0.35676E-03 68649 0.222E-01 0.145E-01
DAV: 4 -0.358329090956E+03 0.76725E-05 -0.10304E-03 67983 0.111E-01 0.428E-02
DAV: 5 -0.358329104121E+03 -0.13165E-04 -0.12074E-04 66597 0.380E-02 0.188E-02
DAV: 6 -0.358329103177E+03 0.94448E-06 -0.12763E-05 40524 0.137E-02
75 F= -.35832910E+03 E0= -.35833310E+03 d E =-.389065E-01
curvature: -2.37 expect dE=-0.476E+00 dE for cont linesearch -0.647E-05
trial: gam= 1.01060 g(F)= 0.201E+00 g(S)= 0.000E+00 ort = 0.252E-02 (trialstep = 0.233E+00)
search vector abs. value= 0.258E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358354033326E+03 -0.24929E-01 -0.10453E+01 57720 0.105E+01 0.724E-01
DAV: 2 -0.358366360484E+03 -0.12327E-01 -0.18523E-01 66300 0.130E+00 0.483E-01
DAV: 3 -0.358363958454E+03 0.24020E-02 -0.71076E-03 68838 0.327E-01 0.205E-01
DAV: 4 -0.358363927789E+03 0.30665E-04 -0.21447E-03 67254 0.161E-01 0.638E-02
DAV: 5 -0.358363952040E+03 -0.24251E-04 -0.26723E-04 68415 0.564E-02 0.301E-02
DAV: 6 -0.358363952634E+03 -0.59368E-06 -0.40033E-05 63222 0.242E-02
76 F= -.35836395E+03 E0= -.35836795E+03 d E =-.348495E-01
trial-energy change: -0.034849 1 .order -0.034763 -0.047352 -0.022174
step: 0.4298(harm= 0.4373) dis= 0.04911 next Energy= -358.373410 (dE=-0.443E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358366286944E+03 -0.23349E-02 -0.75232E+00 57720 0.893E+00 0.614E-01
DAV: 2 -0.358375294408E+03 -0.90075E-02 -0.13439E-01 66300 0.111E+00 0.411E-01
DAV: 3 -0.358373563454E+03 0.17310E-02 -0.51986E-03 68793 0.281E-01 0.176E-01
DAV: 4 -0.358373531697E+03 0.31758E-04 -0.15460E-03 67461 0.139E-01 0.544E-02
DAV: 5 -0.358373550188E+03 -0.18492E-04 -0.20319E-04 68118 0.491E-02 0.259E-02
DAV: 6 -0.358373550244E+03 -0.55770E-07 -0.30440E-05 54942 0.218E-02
77 F= -.35837355E+03 E0= -.35837754E+03 d E =-.444471E-01
curvature: -2.76 expect dE=-0.578E+00 dE for cont linesearch -0.296E-05
trial: gam= 1.04667 g(F)= 0.209E+00 g(S)= 0.000E+00 ort = 0.166E-02 (trialstep = 0.231E+00)
search vector abs. value= 0.304E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358396169851E+03 -0.22620E-01 -0.11817E+01 57720 0.112E+01 0.778E-01
DAV: 2 -0.358409645416E+03 -0.13476E-01 -0.20868E-01 66534 0.139E+00 0.524E-01
DAV: 3 -0.358406789406E+03 0.28560E-02 -0.81883E-03 70449 0.359E-01 0.226E-01
DAV: 4 -0.358406727077E+03 0.62329E-04 -0.25848E-03 66633 0.175E-01 0.681E-02
DAV: 5 -0.358406755390E+03 -0.28313E-04 -0.32717E-04 69486 0.627E-02 0.337E-02
DAV: 6 -0.358406755353E+03 0.37020E-07 -0.44671E-05 65202 0.276E-02
78 F= -.35840676E+03 E0= -.35841075E+03 d E =-.332051E-01
trial-energy change: -0.033205 1 .order -0.033151 -0.048703 -0.017599
step: 0.3615(harm= 0.3615) dis= 0.04654 next Energy= -358.411680 (dE=-0.381E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358408342973E+03 -0.15876E-02 -0.37846E+00 57726 0.632E+00 0.437E-01
DAV: 2 -0.358412662366E+03 -0.43194E-02 -0.66692E-02 66579 0.787E-01 0.296E-01
DAV: 3 -0.358411740767E+03 0.92160E-03 -0.26801E-03 70386 0.208E-01 0.124E-01
DAV: 4 -0.358411727346E+03 0.13420E-04 -0.84402E-04 66750 0.100E-01 0.380E-02
DAV: 5 -0.358411735026E+03 -0.76794E-05 -0.10981E-04 69378 0.368E-02 0.193E-02
DAV: 6 -0.358411734494E+03 0.53163E-06 -0.13224E-05 40659 0.162E-02
79 F= -.35841173E+03 E0= -.35841573E+03 d E =-.381843E-01
curvature: -2.60 expect dE=-0.404E+00 dE for cont linesearch -0.154E-06
trial: gam= 0.73518 g(F)= 0.155E+00 g(S)= 0.000E+00 ort =-0.424E-03 (trialstep = 0.257E+00)
search vector abs. value= 0.180E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358428734409E+03 -0.16999E-01 -0.85638E+00 57720 0.947E+00 0.683E-01
DAV: 2 -0.358438758416E+03 -0.10024E-01 -0.15815E-01 67983 0.121E+00 0.450E-01
DAV: 3 -0.358436501362E+03 0.22571E-02 -0.62010E-03 69711 0.300E-01 0.189E-01
DAV: 4 -0.358436510792E+03 -0.94301E-05 -0.19612E-03 66867 0.145E-01 0.575E-02
DAV: 5 -0.358436521242E+03 -0.10450E-04 -0.19596E-04 68262 0.518E-02 0.240E-02
DAV: 6 -0.358436522808E+03 -0.15658E-05 -0.27716E-05 50397 0.195E-02
80 F= -.35843652E+03 E0= -.35844052E+03 d E =-.247883E-01
trial-energy change: -0.024788 1 .order -0.024783 -0.039836 -0.009730
step: 0.3401(harm= 0.3401) dis= 0.03513 next Energy= -358.438090 (dE=-0.264E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358437367455E+03 -0.84621E-03 -0.89549E-01 57774 0.306E+00 0.220E-01
DAV: 2 -0.358438393282E+03 -0.10258E-02 -0.16344E-02 67848 0.389E-01 0.145E-01
DAV: 3 -0.358438162056E+03 0.23123E-03 -0.66595E-04 69534 0.984E-02 0.583E-02
DAV: 4 -0.358438167699E+03 -0.56428E-05 -0.20168E-04 67740 0.460E-02 0.183E-02
DAV: 5 -0.358438168414E+03 -0.71508E-06 -0.17775E-05 42531 0.167E-02
81 F= -.35843817E+03 E0= -.35844217E+03 d E =-.264339E-01
curvature: -1.97 expect dE=-0.275E+00 dE for cont linesearch -0.720E-06
trial: gam= 0.87617 g(F)= 0.140E+00 g(S)= 0.000E+00 ort = 0.810E-03 (trialstep = 0.274E+00)
search vector abs. value= 0.152E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358459003582E+03 -0.20836E-01 -0.76891E+00 57720 0.894E+00 0.650E-01
DAV: 2 -0.358467400609E+03 -0.83970E-02 -0.13680E-01 68163 0.114E+00 0.426E-01
DAV: 3 -0.358465463177E+03 0.19374E-02 -0.53181E-03 68703 0.273E-01 0.179E-01
DAV: 4 -0.358465449308E+03 0.13869E-04 -0.17880E-03 66471 0.142E-01 0.524E-02
DAV: 5 -0.358465455912E+03 -0.66037E-05 -0.21995E-04 71637 0.558E-02 0.252E-02
DAV: 6 -0.358465455200E+03 0.71217E-06 -0.28302E-05 50784 0.196E-02
82 F= -.35846546E+03 E0= -.35846946E+03 d E =-.272868E-01
trial-energy change: -0.027287 1 .order -0.027132 -0.038388 -0.015876
step: 0.4542(harm= 0.4666) dis= 0.04451 next Energy= -358.470739 (dE=-0.326E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358468227602E+03 -0.27717E-02 -0.33526E+00 57720 0.591E+00 0.428E-01
DAV: 2 -0.358471898160E+03 -0.36706E-02 -0.59847E-02 68118 0.755E-01 0.282E-01
DAV: 3 -0.358471049238E+03 0.84892E-03 -0.23514E-03 68694 0.182E-01 0.118E-01
DAV: 4 -0.358471042879E+03 0.63594E-05 -0.78386E-04 66993 0.947E-02 0.345E-02
DAV: 5 -0.358471045708E+03 -0.28297E-05 -0.97901E-05 67992 0.371E-02
83 F= -.35847105E+03 E0= -.35847506E+03 d E =-.328773E-01
curvature: -2.52 expect dE=-0.384E+00 dE for cont linesearch -0.159E-04
trial: gam= 1.08448 g(F)= 0.152E+00 g(S)= 0.000E+00 ort = 0.310E-02 (trialstep = 0.242E+00)
search vector abs. value= 0.195E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358491406240E+03 -0.20363E-01 -0.73984E+00 57720 0.875E+00 0.642E-01
DAV: 2 -0.358499593391E+03 -0.81872E-02 -0.13114E-01 66777 0.111E+00 0.429E-01
DAV: 3 -0.358497692570E+03 0.19008E-02 -0.51840E-03 68703 0.287E-01 0.181E-01
DAV: 4 -0.358497664334E+03 0.28235E-04 -0.18261E-03 66300 0.143E-01 0.511E-02
DAV: 5 -0.358497667303E+03 -0.29684E-05 -0.24615E-04 68487 0.592E-02 0.264E-02
DAV: 6 -0.358497666013E+03 0.12894E-05 -0.30763E-05 52674 0.218E-02
84 F= -.35849767E+03 E0= -.35850168E+03 d E =-.266203E-01
trial-energy change: -0.026620 1 .order -0.026476 -0.037667 -0.015284
step: 0.3971(harm= 0.4070) dis= 0.04444 next Energy= -358.502610 (dE=-0.316E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358500365624E+03 -0.26983E-02 -0.30525E+00 57720 0.562E+00 0.411E-01
DAV: 2 -0.358503736220E+03 -0.33706E-02 -0.54408E-02 66795 0.716E-01 0.276E-01
DAV: 3 -0.358502933896E+03 0.80232E-03 -0.21674E-03 68685 0.187E-01 0.116E-01
DAV: 4 -0.358502920129E+03 0.13767E-04 -0.77914E-04 66300 0.934E-02 0.330E-02
DAV: 5 -0.358502920190E+03 -0.60796E-07 -0.10619E-04 68433 0.395E-02 0.172E-02
DAV: 6 -0.358502919428E+03 0.76199E-06 -0.13068E-05 42891 0.145E-02
85 F= -.35850292E+03 E0= -.35850693E+03 d E =-.318737E-01
curvature: -2.53 expect dE=-0.398E+00 dE for cont linesearch -0.158E-04
trial: gam= 1.04371 g(F)= 0.157E+00 g(S)= 0.000E+00 ort = 0.349E-02 (trialstep = 0.233E+00)
search vector abs. value= 0.228E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358524751581E+03 -0.21831E-01 -0.78939E+00 57720 0.900E+00 0.661E-01
DAV: 2 -0.358533308024E+03 -0.85564E-02 -0.13659E-01 66678 0.113E+00 0.435E-01
DAV: 3 -0.358531303374E+03 0.20047E-02 -0.53370E-03 68658 0.280E-01 0.172E-01
DAV: 4 -0.358531351155E+03 -0.47781E-04 -0.17609E-03 66390 0.136E-01 0.500E-02
DAV: 5 -0.358531356426E+03 -0.52711E-05 -0.19832E-04 70386 0.501E-02 0.250E-02
DAV: 6 -0.358531356599E+03 -0.17307E-06 -0.25625E-05 45663 0.210E-02
86 F= -.35853136E+03 E0= -.35853537E+03 d E =-.284372E-01
trial-energy change: -0.028437 1 .order -0.028370 -0.037349 -0.019391
step: 0.4726(harm= 0.4836) dis= 0.05756 next Energy= -358.541441 (dE=-0.385E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358535157220E+03 -0.38008E-02 -0.84153E+00 57720 0.929E+00 0.684E-01
DAV: 2 -0.358544167079E+03 -0.90099E-02 -0.14467E-01 66642 0.116E+00 0.448E-01
DAV: 3 -0.358542043672E+03 0.21234E-02 -0.56613E-03 68640 0.289E-01 0.178E-01
DAV: 4 -0.358542100081E+03 -0.56409E-04 -0.18785E-03 66408 0.140E-01 0.519E-02
DAV: 5 -0.358542105198E+03 -0.51171E-05 -0.20761E-04 70413 0.515E-02 0.258E-02
DAV: 6 -0.358542105460E+03 -0.26251E-06 -0.27710E-05 45969 0.219E-02
87 F= -.35854211E+03 E0= -.35854612E+03 d E =-.391860E-01
curvature: -3.43 expect dE=-0.711E+00 dE for cont linesearch -0.440E-04
trial: gam= 1.31857 g(F)= 0.207E+00 g(S)= 0.000E+00 ort = 0.541E-02 (trialstep = 0.153E+00)
search vector abs. value= 0.419E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358564028781E+03 -0.21924E-01 -0.62319E+00 57720 0.801E+00 0.589E-01
DAV: 2 -0.358570669339E+03 -0.66406E-02 -0.10612E-01 66597 0.995E-01 0.380E-01
DAV: 3 -0.358569109524E+03 0.15598E-02 -0.42926E-03 68640 0.252E-01 0.141E-01
DAV: 4 -0.358569192176E+03 -0.82652E-04 -0.14006E-03 66498 0.118E-01 0.461E-02
DAV: 5 -0.358569193573E+03 -0.13966E-05 -0.13396E-04 70764 0.431E-02 0.202E-02
DAV: 6 -0.358569193742E+03 -0.16944E-06 -0.18871E-05 42900 0.160E-02
88 F= -.35856919E+03 E0= -.35857321E+03 d E =-.270883E-01
trial-energy change: -0.027088 1 .order -0.026951 -0.032765 -0.021137
step: 0.3882(harm= 0.4306) dis= 0.06416 next Energy= -358.585974 (dE=-0.439E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358575620351E+03 -0.64268E-02 -0.14784E+01 57720 0.123E+01 0.914E-01
DAV: 2 -0.358591577456E+03 -0.15957E-01 -0.25361E-01 66651 0.154E+00 0.588E-01
DAV: 3 -0.358587852186E+03 0.37253E-02 -0.10029E-02 68640 0.385E-01 0.228E-01
DAV: 4 -0.358587998594E+03 -0.14641E-03 -0.33429E-03 66408 0.187E-01 0.723E-02
DAV: 5 -0.358588008208E+03 -0.96146E-05 -0.32806E-04 70800 0.669E-02 0.322E-02
DAV: 6 -0.358588010272E+03 -0.20633E-05 -0.51937E-05 63978 0.249E-02
89 F= -.35858801E+03 E0= -.35859203E+03 d E =-.459048E-01
curvature: -4.11 expect dE=-0.694E+00 dE for cont linesearch -0.383E-03
trial: gam= 0.77781 g(F)= 0.169E+00 g(S)= 0.000E+00 ort = 0.198E-01 (trialstep = 0.200E+00)
search vector abs. value= 0.274E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358611189831E+03 -0.23182E-01 -0.67800E+00 57720 0.835E+00 0.616E-01
DAV: 2 -0.358618505253E+03 -0.73154E-02 -0.11762E-01 66318 0.103E+00 0.406E-01
DAV: 3 -0.358616792876E+03 0.17124E-02 -0.46167E-03 68640 0.272E-01 0.158E-01
DAV: 4 -0.358616842780E+03 -0.49904E-04 -0.16276E-03 66282 0.131E-01 0.498E-02
DAV: 5 -0.358616841417E+03 0.13627E-05 -0.17726E-04 70350 0.530E-02 0.246E-02
DAV: 6 -0.358616841550E+03 -0.13266E-06 -0.35070E-05 61899 0.215E-02
90 F= -.35861684E+03 E0= -.35862087E+03 d E =-.288313E-01
trial-energy change: -0.028831 1 .order -0.028697 -0.036800 -0.020593
step: 0.4293(harm= 0.4539) dis= 0.05646 next Energy= -358.628863 (dE=-0.409E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358622029341E+03 -0.51879E-02 -0.89322E+00 57720 0.959E+00 0.709E-01
DAV: 2 -0.358631726275E+03 -0.96969E-02 -0.15557E-01 66363 0.119E+00 0.467E-01
DAV: 3 -0.358629443368E+03 0.22829E-02 -0.61099E-03 68640 0.315E-01 0.184E-01
DAV: 4 -0.358629494395E+03 -0.51027E-04 -0.22117E-03 66246 0.154E-01 0.582E-02
DAV: 5 -0.358629494785E+03 -0.39051E-06 -0.24692E-04 69864 0.627E-02 0.288E-02
DAV: 6 -0.358629494955E+03 -0.16974E-06 -0.48523E-05 64230 0.252E-02
91 F= -.35862949E+03 E0= -.35863353E+03 d E =-.414847E-01
curvature: -3.34 expect dE=-0.673E+00 dE for cont linesearch -0.486E-04
trial: gam= 1.30870 g(F)= 0.201E+00 g(S)= 0.000E+00 ort = 0.631E-02 (trialstep = 0.137E+00)
search vector abs. value= 0.491E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358649042202E+03 -0.19547E-01 -0.56287E+00 57720 0.762E+00 0.556E-01
DAV: 2 -0.358655115806E+03 -0.60736E-02 -0.96853E-02 66165 0.941E-01 0.365E-01
DAV: 3 -0.358653813838E+03 0.13020E-02 -0.37074E-03 68658 0.234E-01 0.142E-01
DAV: 4 -0.358653883878E+03 -0.70040E-04 -0.12166E-03 66381 0.113E-01 0.441E-02
DAV: 5 -0.358653887479E+03 -0.36009E-05 -0.11639E-04 70737 0.411E-02 0.204E-02
DAV: 6 -0.358653888183E+03 -0.70328E-06 -0.17178E-05 40659 0.151E-02
92 F= -.35865389E+03 E0= -.35865792E+03 d E =-.243932E-01
trial-energy change: -0.024393 1 .order -0.024314 -0.028760 -0.019869
step: 0.4021(harm= 0.4436) dis= 0.06997 next Energy= -358.673655 (dE=-0.442E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358657808108E+03 -0.39206E-02 -0.20986E+01 57720 0.147E+01 0.109E+00
DAV: 2 -0.358680639166E+03 -0.22831E-01 -0.36379E-01 66201 0.183E+00 0.705E-01
DAV: 3 -0.358675830435E+03 0.48087E-02 -0.13160E-02 68703 0.437E-01 0.296E-01
DAV: 4 -0.358675991545E+03 -0.16111E-03 -0.45884E-03 66345 0.221E-01 0.881E-02
DAV: 5 -0.358676012738E+03 -0.21193E-04 -0.43759E-04 70440 0.806E-02 0.393E-02
DAV: 6 -0.358676019702E+03 -0.69631E-05 -0.76880E-05 63960 0.295E-02
93 F= -.35867602E+03 E0= -.35868006E+03 d E =-.465247E-01
curvature: -5.09 expect dE=-0.960E+00 dE for cont linesearch -0.445E-03
trial: gam= 0.81138 g(F)= 0.189E+00 g(S)= 0.000E+00 ort = 0.207E-01 (trialstep = 0.190E+00)
search vector abs. value= 0.345E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358697818084E+03 -0.21805E-01 -0.78707E+00 57720 0.906E+00 0.666E-01
DAV: 2 -0.358707225936E+03 -0.94079E-02 -0.14449E-01 66237 0.116E+00 0.434E-01
DAV: 3 -0.358705275856E+03 0.19501E-02 -0.53641E-03 68829 0.274E-01 0.180E-01
DAV: 4 -0.358705296996E+03 -0.21139E-04 -0.17261E-03 66300 0.141E-01 0.514E-02
DAV: 5 -0.358705310233E+03 -0.13237E-04 -0.18529E-04 68496 0.461E-02 0.252E-02
DAV: 6 -0.358705311002E+03 -0.76930E-06 -0.24374E-05 46815 0.183E-02
94 F= -.35870531E+03 E0= -.35870936E+03 d E =-.292913E-01
trial-energy change: -0.029291 1 .order -0.029184 -0.039051 -0.019317
step: 0.3652(harm= 0.3762) dis= 0.05249 next Energy= -358.714291 (dE=-0.383E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358708455152E+03 -0.31449E-02 -0.66761E+00 57720 0.835E+00 0.612E-01
DAV: 2 -0.358716428432E+03 -0.79733E-02 -0.12241E-01 66228 0.107E+00 0.399E-01
DAV: 3 -0.358714772107E+03 0.16563E-02 -0.45848E-03 68766 0.254E-01 0.166E-01
DAV: 4 -0.358714786630E+03 -0.14522E-04 -0.14666E-03 66345 0.131E-01 0.475E-02
DAV: 5 -0.358714797752E+03 -0.11122E-04 -0.16076E-04 68478 0.429E-02 0.235E-02
DAV: 6 -0.358714798265E+03 -0.51370E-06 -0.21138E-05 44493 0.171E-02
95 F= -.35871480E+03 E0= -.35871885E+03 d E =-.387786E-01
curvature: -3.15 expect dE=-0.491E+00 dE for cont linesearch -0.280E-04
trial: gam= 0.92214 g(F)= 0.156E+00 g(S)= 0.000E+00 ort = 0.553E-02 (trialstep = 0.225E+00)
search vector abs. value= 0.310E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358734103006E+03 -0.19305E-01 -0.96799E+00 57720 0.999E+00 0.740E-01
DAV: 2 -0.358745147811E+03 -0.11045E-01 -0.17230E-01 66318 0.126E+00 0.477E-01
DAV: 3 -0.358742939218E+03 0.22086E-02 -0.65960E-03 68694 0.304E-01 0.197E-01
DAV: 4 -0.358742976820E+03 -0.37602E-04 -0.19056E-03 66138 0.146E-01 0.596E-02
DAV: 5 -0.358743000339E+03 -0.23518E-04 -0.23658E-04 68019 0.511E-02 0.282E-02
DAV: 6 -0.358742999435E+03 0.90350E-06 -0.28752E-05 53907 0.225E-02
96 F= -.35874300E+03 E0= -.35874706E+03 d E =-.282012E-01
trial-energy change: -0.028201 1 .order -0.028058 -0.036260 -0.019856
step: 0.4708(harm= 0.4977) dis= 0.06380 next Energy= -358.754019 (dE=-0.392E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358744050632E+03 -0.10503E-02 -0.11527E+01 57720 0.109E+01 0.808E-01
DAV: 2 -0.358757284194E+03 -0.13234E-01 -0.20584E-01 66345 0.138E+00 0.522E-01
DAV: 3 -0.358754640745E+03 0.26434E-02 -0.78794E-03 68757 0.335E-01 0.219E-01
DAV: 4 -0.358754675121E+03 -0.34376E-04 -0.23295E-03 66120 0.161E-01 0.664E-02
DAV: 5 -0.358754704563E+03 -0.29442E-04 -0.29595E-04 67821 0.581E-02 0.313E-02
DAV: 6 -0.358754703389E+03 0.11733E-05 -0.35613E-05 56517 0.251E-02
97 F= -.35875470E+03 E0= -.35875877E+03 d E =-.399051E-01
curvature: -4.74 expect dE=-0.984E+00 dE for cont linesearch -0.591E-04
trial: gam= 1.24646 g(F)= 0.207E+00 g(S)= 0.000E+00 ort = 0.622E-02 (trialstep = 0.169E+00)
search vector abs. value= 0.504E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358775103936E+03 -0.20399E-01 -0.88981E+00 57720 0.960E+00 0.701E-01
DAV: 2 -0.358785734810E+03 -0.10631E-01 -0.16146E-01 66102 0.121E+00 0.454E-01
DAV: 3 -0.358783756411E+03 0.19784E-02 -0.54671E-03 68667 0.276E-01 0.187E-01
DAV: 4 -0.358783838972E+03 -0.82561E-04 -0.18213E-03 66039 0.141E-01 0.560E-02
DAV: 5 -0.358783853373E+03 -0.14401E-04 -0.19576E-04 67947 0.489E-02 0.252E-02
DAV: 6 -0.358783854673E+03 -0.12994E-05 -0.22161E-05 47229 0.193E-02
98 F= -.35878385E+03 E0= -.35878792E+03 d E =-.291513E-01
trial-energy change: -0.029151 1 .order -0.029037 -0.036283 -0.021790
step: 0.3970(harm= 0.4224) dis= 0.06775 next Energy= -358.798873 (dE=-0.442E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358784199280E+03 -0.34591E-03 -0.16249E+01 57720 0.130E+01 0.953E-01
DAV: 2 -0.358803724178E+03 -0.19525E-01 -0.29618E-01 66192 0.164E+00 0.613E-01
DAV: 3 -0.358800148590E+03 0.35756E-02 -0.98122E-03 68730 0.369E-01 0.263E-01
DAV: 4 -0.358800247767E+03 -0.99177E-04 -0.33459E-03 66102 0.192E-01 0.779E-02
DAV: 5 -0.358800279879E+03 -0.32112E-04 -0.37005E-04 67389 0.674E-02 0.346E-02
DAV: 6 -0.358800283442E+03 -0.35637E-05 -0.46547E-05 63969 0.268E-02
99 F= -.35880028E+03 E0= -.35880435E+03 d E =-.455801E-01
curvature: -4.90 expect dE=-0.920E+00 dE for cont linesearch -0.173E-03
trial: gam= 0.87371 g(F)= 0.188E+00 g(S)= 0.000E+00 ort = 0.133E-01 (trialstep = 0.214E+00)
search vector abs. value= 0.406E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358820311514E+03 -0.20032E-01 -0.11856E+01 57720 0.111E+01 0.799E-01
DAV: 2 -0.358834747781E+03 -0.14436E-01 -0.21585E-01 65931 0.139E+00 0.521E-01
DAV: 3 -0.358832067667E+03 0.26801E-02 -0.70821E-03 68757 0.314E-01 0.215E-01
DAV: 4 -0.358832160715E+03 -0.93048E-04 -0.24749E-03 66021 0.164E-01 0.612E-02
DAV: 5 -0.358832171092E+03 -0.10377E-04 -0.25346E-04 68055 0.580E-02 0.284E-02
DAV: 6 -0.358832174943E+03 -0.38508E-05 -0.38769E-05 63402 0.208E-02
100 F= -.35883217E+03 E0= -.35883625E+03 d E =-.318915E-01
trial-energy change: -0.031892 1 .order -0.031772 -0.042752 -0.020792
step: 0.4056(harm= 0.4174) dis= 0.06050 next Energy= -358.841530 (dE=-0.412E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358832575862E+03 -0.40477E-03 -0.94206E+00 57720 0.985E+00 0.710E-01
DAV: 2 -0.358843991801E+03 -0.11416E-01 -0.17086E-01 65895 0.124E+00 0.464E-01
DAV: 3 -0.358841869619E+03 0.21222E-02 -0.56742E-03 68730 0.282E-01 0.191E-01
DAV: 4 -0.358841944145E+03 -0.74526E-04 -0.19626E-03 65958 0.147E-01 0.547E-02
DAV: 5 -0.358841952678E+03 -0.85324E-05 -0.20358E-04 68190 0.517E-02 0.261E-02
DAV: 6 -0.358841955571E+03 -0.28932E-05 -0.31970E-05 59631 0.193E-02
101 F= -.35884196E+03 E0= -.35884604E+03 d E =-.416721E-01
curvature: -4.23 expect dE=-0.738E+00 dE for cont linesearch -0.241E-04
trial: gam= 0.97692 g(F)= 0.174E+00 g(S)= 0.000E+00 ort = 0.481E-02 (trialstep = 0.253E+00)
search vector abs. value= 0.406E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358860490489E+03 -0.18538E-01 -0.16783E+01 57720 0.131E+01 0.949E-01
DAV: 2 -0.358880474925E+03 -0.19984E-01 -0.29744E-01 65769 0.163E+00 0.613E-01
DAV: 3 -0.358876845532E+03 0.36294E-02 -0.93477E-03 69018 0.373E-01 0.260E-01
DAV: 4 -0.358876936845E+03 -0.91313E-04 -0.34699E-03 65589 0.188E-01 0.715E-02
DAV: 5 -0.358876950619E+03 -0.13774E-04 -0.39129E-04 67875 0.771E-02 0.326E-02
DAV: 6 -0.358876952466E+03 -0.18470E-05 -0.52098E-05 64077 0.258E-02
102 F= -.35887695E+03 E0= -.35888104E+03 d E =-.349969E-01
trial-energy change: -0.034997 1 .order -0.034820 -0.045234 -0.024405
step: 0.5204(harm= 0.5486) dis= 0.07514 next Energy= -358.890100 (dE=-0.481E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358872759144E+03 0.41915E-02 -0.18874E+01 57720 0.139E+01 0.101E+00
DAV: 2 -0.358895309689E+03 -0.22551E-01 -0.33536E-01 65715 0.174E+00 0.653E-01
DAV: 3 -0.358891204616E+03 0.41051E-02 -0.10558E-02 69171 0.399E-01 0.279E-01
DAV: 4 -0.358891289056E+03 -0.84440E-04 -0.39949E-03 65904 0.203E-01 0.771E-02
DAV: 5 -0.358891305721E+03 -0.16665E-04 -0.45667E-04 68442 0.849E-02 0.351E-02
DAV: 6 -0.358891307745E+03 -0.20235E-05 -0.63833E-05 64770 0.285E-02
103 F= -.35889131E+03 E0= -.35889540E+03 d E =-.493522E-01
curvature: -6.16 expect dE=-0.151E+01 dE for cont linesearch -0.109E-03
trial: gam= 1.33958 g(F)= 0.246E+00 g(S)= 0.000E+00 ort = 0.849E-02 (trialstep = 0.165E+00)
search vector abs. value= 0.755E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358912116600E+03 -0.20811E-01 -0.13505E+01 57720 0.118E+01 0.845E-01
DAV: 2 -0.358928782234E+03 -0.16666E-01 -0.24463E-01 65679 0.148E+00 0.550E-01
DAV: 3 -0.358925925455E+03 0.28568E-02 -0.72607E-03 69108 0.329E-01 0.238E-01
DAV: 4 -0.358926020454E+03 -0.94998E-04 -0.29055E-03 65859 0.175E-01 0.647E-02
DAV: 5 -0.358926033079E+03 -0.12626E-04 -0.29568E-04 68379 0.658E-02 0.299E-02
DAV: 6 -0.358926035492E+03 -0.24125E-05 -0.43477E-05 63996 0.232E-02
104 F= -.35892604E+03 E0= -.35893013E+03 d E =-.347277E-01
trial-energy change: -0.034728 1 .order -0.034550 -0.042310 -0.026789
step: 0.4072(harm= 0.4486) dis= 0.07723 next Energy= -358.946361 (dE=-0.551E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358917828246E+03 0.82048E-02 -0.29338E+01 57720 0.174E+01 0.127E+00
DAV: 2 -0.358954788434E+03 -0.36960E-01 -0.54032E-01 65832 0.219E+00 0.813E-01
DAV: 3 -0.358948673564E+03 0.61149E-02 -0.15469E-02 69540 0.479E-01 0.374E-01
DAV: 4 -0.358948730074E+03 -0.56511E-04 -0.64842E-03 66111 0.265E-01 0.100E-01
DAV: 5 -0.358948770828E+03 -0.40754E-04 -0.68905E-04 67488 0.102E-01 0.449E-02
DAV: 6 -0.358948777851E+03 -0.70224E-05 -0.10126E-04 66714 0.353E-02 0.195E-02
DAV: 7 -0.358948776323E+03 0.15278E-05 -0.15847E-05 44007 0.169E-02
105 F= -.35894878E+03 E0= -.35895287E+03 d E =-.574686E-01
curvature: -6.45 expect dE=-0.141E+01 dE for cont linesearch -0.495E-03
trial: gam= 0.88228 g(F)= 0.219E+00 g(S)= 0.000E+00 ort = 0.241E-01 (trialstep = 0.213E+00)
search vector abs. value= 0.614E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358966618576E+03 -0.17841E-01 -0.19370E+01 57720 0.142E+01 0.101E+00
DAV: 2 -0.358992072596E+03 -0.25454E-01 -0.36219E-01 65841 0.180E+00 0.648E-01
DAV: 3 -0.358988017502E+03 0.40551E-02 -0.10477E-02 68910 0.380E-01 0.286E-01
DAV: 4 -0.358988074904E+03 -0.57402E-04 -0.39950E-03 66174 0.214E-01 0.757E-02
DAV: 5 -0.358988104473E+03 -0.29570E-04 -0.43393E-04 67272 0.752E-02 0.324E-02
DAV: 6 -0.358988108157E+03 -0.36836E-05 -0.56922E-05 64005 0.252E-02
106 F= -.35898811E+03 E0= -.35899220E+03 d E =-.393318E-01
trial-energy change: -0.039332 1 .order -0.039237 -0.051193 -0.027280
step: 0.4447(harm= 0.4562) dis= 0.07215 next Energy= -359.003053 (dE=-0.543E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.358978433113E+03 0.96714E-02 -0.22878E+01 57720 0.154E+01 0.110E+00
DAV: 2 -0.359008509395E+03 -0.30076E-01 -0.42768E-01 65832 0.196E+00 0.705E-01
DAV: 3 -0.359003734610E+03 0.47748E-02 -0.12398E-02 68910 0.413E-01 0.314E-01
DAV: 4 -0.359003776402E+03 -0.41791E-04 -0.47008E-03 66282 0.233E-01 0.838E-02
DAV: 5 -0.359003813191E+03 -0.36789E-04 -0.52129E-04 67497 0.824E-02 0.360E-02
DAV: 6 -0.359003817523E+03 -0.43321E-05 -0.68333E-05 64221 0.279E-02
107 F= -.35900382E+03 E0= -.35900791E+03 d E =-.550412E-01
curvature: -5.81 expect dE=-0.122E+01 dE for cont linesearch -0.310E-04
trial: gam= 1.05597 g(F)= 0.210E+00 g(S)= 0.000E+00 ort = 0.572E-02 (trialstep = 0.225E+00)
search vector abs. value= 0.707E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359013172060E+03 -0.93589E-02 -0.25173E+01 57720 0.161E+01 0.113E+00
DAV: 2 -0.359045313451E+03 -0.32141E-01 -0.45982E-01 65895 0.202E+00 0.738E-01
DAV: 3 -0.359040099532E+03 0.52139E-02 -0.12945E-02 69315 0.440E-01 0.332E-01
DAV: 4 -0.359040087252E+03 0.12280E-04 -0.53225E-03 66156 0.246E-01 0.860E-02
DAV: 5 -0.359040133989E+03 -0.46737E-04 -0.67919E-04 67776 0.953E-02 0.421E-02
DAV: 6 -0.359040135765E+03 -0.17762E-05 -0.75786E-05 66057 0.337E-02
108 F= -.35904014E+03 E0= -.35904423E+03 d E =-.363182E-01
trial-energy change: -0.036318 1 .order -0.036082 -0.048643 -0.023521
step: 0.4164(harm= 0.4363) dis= 0.07046 next Energy= -359.050250 (dE=-0.464E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359032041663E+03 0.80923E-02 -0.18103E+01 57720 0.136E+01 0.954E-01
DAV: 2 -0.359055038406E+03 -0.22997E-01 -0.32937E-01 65877 0.172E+00 0.625E-01
DAV: 3 -0.359051269611E+03 0.37688E-02 -0.93234E-03 69153 0.376E-01 0.277E-01
DAV: 4 -0.359051284256E+03 -0.14645E-04 -0.38568E-03 66093 0.209E-01 0.727E-02
DAV: 5 -0.359051312614E+03 -0.28357E-04 -0.48851E-04 67974 0.822E-02 0.356E-02
DAV: 6 -0.359051313481E+03 -0.86739E-06 -0.55454E-05 64635 0.288E-02
109 F= -.35905131E+03 E0= -.35905541E+03 d E =-.474960E-01
curvature: -7.08 expect dE=-0.123E+01 dE for cont linesearch -0.989E-04
trial: gam= 0.73394 g(F)= 0.174E+00 g(S)= 0.000E+00 ort = 0.994E-02 (trialstep = 0.264E+00)
search vector abs. value= 0.399E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359058378520E+03 -0.70659E-02 -0.20138E+01 57720 0.144E+01 0.102E+00
DAV: 2 -0.359085424505E+03 -0.27046E-01 -0.38615E-01 65715 0.185E+00 0.667E-01
DAV: 3 -0.359081123857E+03 0.43006E-02 -0.11217E-02 69378 0.406E-01 0.314E-01
DAV: 4 -0.359081015796E+03 0.10806E-03 -0.43910E-03 66318 0.226E-01 0.839E-02
DAV: 5 -0.359081065476E+03 -0.49680E-04 -0.54044E-04 66957 0.818E-02 0.379E-02
DAV: 6 -0.359081067801E+03 -0.23250E-05 -0.58905E-05 64230 0.288E-02
110 F= -.35908107E+03 E0= -.35908516E+03 d E =-.297543E-01
trial-energy change: -0.029754 1 .order -0.029619 -0.047654 -0.011584
step: 0.3457(harm= 0.3482) dis= 0.04292 next Energy= -359.082879 (dE=-0.316E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359080846814E+03 0.21866E-03 -0.19622E+00 57738 0.450E+00 0.314E-01
DAV: 2 -0.359083429473E+03 -0.25827E-02 -0.36915E-02 65679 0.571E-01 0.207E-01
DAV: 3 -0.359083021013E+03 0.40846E-03 -0.11315E-03 69024 0.130E-01 0.914E-02
DAV: 4 -0.359083024043E+03 -0.30301E-05 -0.40663E-04 66471 0.687E-02 0.251E-02
DAV: 5 -0.359083028573E+03 -0.45297E-05 -0.48724E-05 67308 0.240E-02
111 F= -.35908303E+03 E0= -.35908712E+03 d E =-.317151E-01
curvature: -3.84 expect dE=-0.531E+00 dE for cont linesearch -0.480E-05
trial: gam= 0.83670 g(F)= 0.138E+00 g(S)= 0.000E+00 ort = 0.223E-02 (trialstep = 0.280E+00)
search vector abs. value= 0.294E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359090865274E+03 -0.78412E-02 -0.17246E+01 57720 0.133E+01 0.922E-01
DAV: 2 -0.359113965676E+03 -0.23100E-01 -0.32463E-01 65553 0.169E+00 0.600E-01
DAV: 3 -0.359110464055E+03 0.35016E-02 -0.92681E-03 69567 0.356E-01 0.272E-01
DAV: 4 -0.359110426167E+03 0.37888E-04 -0.33060E-03 66471 0.193E-01 0.727E-02
DAV: 5 -0.359110458373E+03 -0.32205E-04 -0.37073E-04 66750 0.665E-02 0.310E-02
DAV: 6 -0.359110461232E+03 -0.28593E-05 -0.39351E-05 62385 0.219E-02
112 F= -.35911046E+03 E0= -.35911456E+03 d E =-.274327E-01
trial-energy change: -0.027433 1 .order -0.027270 -0.039215 -0.015326
step: 0.4486(harm= 0.4596) dis= 0.04677 next Energy= -359.115111 (dE=-0.321E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359108495739E+03 0.19626E-02 -0.62616E+00 57720 0.803E+00 0.551E-01
DAV: 2 -0.359116713367E+03 -0.82176E-02 -0.11629E-01 65499 0.101E+00 0.361E-01
DAV: 3 -0.359115429416E+03 0.12840E-02 -0.34212E-03 69315 0.216E-01 0.157E-01
DAV: 4 -0.359115438415E+03 -0.89988E-05 -0.11831E-03 66579 0.114E-01 0.427E-02
DAV: 5 -0.359115448247E+03 -0.98317E-05 -0.12609E-04 66921 0.385E-02 0.183E-02
DAV: 6 -0.359115448882E+03 -0.63474E-06 -0.11945E-05 40758 0.128E-02
113 F= -.35911545E+03 E0= -.35911955E+03 d E =-.324203E-01
curvature: -4.80 expect dE=-0.643E+00 dE for cont linesearch -0.154E-04
trial: gam= 0.91771 g(F)= 0.134E+00 g(S)= 0.000E+00 ort = 0.307E-02 (trialstep = 0.314E+00)
search vector abs. value= 0.261E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359121640377E+03 -0.61921E-02 -0.19986E+01 57720 0.143E+01 0.979E-01
DAV: 2 -0.359148686605E+03 -0.27046E-01 -0.37195E-01 65130 0.180E+00 0.650E-01
DAV: 3 -0.359144591481E+03 0.40951E-02 -0.10167E-02 69711 0.394E-01 0.304E-01
DAV: 4 -0.359144422734E+03 0.16875E-03 -0.42118E-03 66444 0.220E-01 0.795E-02
DAV: 5 -0.359144463961E+03 -0.41227E-04 -0.57134E-04 66957 0.850E-02 0.395E-02
DAV: 6 -0.359144465647E+03 -0.16860E-05 -0.59667E-05 65706 0.284E-02
114 F= -.35914447E+03 E0= -.35914856E+03 d E =-.290168E-01
trial-energy change: -0.029017 1 .order -0.028822 -0.042912 -0.014733
step: 0.4681(harm= 0.4777) dis= 0.04801 next Energy= -359.148116 (dE=-0.327E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359142773435E+03 0.16905E-02 -0.48543E+00 57720 0.707E+00 0.477E-01
DAV: 2 -0.359149305034E+03 -0.65316E-02 -0.89903E-02 64878 0.886E-01 0.320E-01
DAV: 3 -0.359148305413E+03 0.99962E-03 -0.24863E-03 69468 0.196E-01 0.144E-01
DAV: 4 -0.359148288311E+03 0.17103E-04 -0.10252E-03 66651 0.108E-01 0.383E-02
DAV: 5 -0.359148295214E+03 -0.69033E-05 -0.13434E-04 67317 0.418E-02 0.194E-02
DAV: 6 -0.359148295180E+03 0.33444E-07 -0.12859E-05 40587 0.140E-02
115 F= -.35914830E+03 E0= -.35915239E+03 d E =-.328463E-01
curvature: -4.55 expect dE=-0.721E+00 dE for cont linesearch -0.491E-05
trial: gam= 1.20487 g(F)= 0.158E+00 g(S)= 0.000E+00 ort = 0.168E-02 (trialstep = 0.228E+00)
search vector abs. value= 0.396E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359154181279E+03 -0.58861E-02 -0.16378E+01 57720 0.130E+01 0.887E-01
DAV: 2 -0.359177476973E+03 -0.23296E-01 -0.31594E-01 64905 0.166E+00 0.583E-01
DAV: 3 -0.359174355012E+03 0.31220E-02 -0.76009E-03 69324 0.336E-01 0.290E-01
DAV: 4 -0.359174204956E+03 0.15006E-03 -0.35961E-03 66750 0.205E-01 0.705E-02
DAV: 5 -0.359174230786E+03 -0.25829E-04 -0.49565E-04 66282 0.820E-02 0.321E-02
DAV: 6 -0.359174234508E+03 -0.37220E-05 -0.50100E-05 64770 0.259E-02
116 F= -.35917423E+03 E0= -.35917832E+03 d E =-.259393E-01
trial-energy change: -0.025939 1 .order -0.025778 -0.036521 -0.015035
step: 0.3759(harm= 0.3869) dis= 0.04809 next Energy= -359.179176 (dE=-0.309E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359171264545E+03 0.29662E-02 -0.69494E+00 57720 0.849E+00 0.574E-01
DAV: 2 -0.359181052578E+03 -0.97880E-02 -0.13259E-01 64815 0.108E+00 0.378E-01
DAV: 3 -0.359179737217E+03 0.13154E-02 -0.32354E-03 69126 0.220E-01 0.183E-01
DAV: 4 -0.359179696266E+03 0.40951E-04 -0.14972E-03 66777 0.131E-01 0.450E-02
DAV: 5 -0.359179705167E+03 -0.89012E-05 -0.20354E-04 66669 0.525E-02 0.207E-02
DAV: 6 -0.359179706503E+03 -0.13360E-05 -0.19058E-05 45150 0.168E-02
117 F= -.35917971E+03 E0= -.35918379E+03 d E =-.314113E-01
curvature: -4.75 expect dE=-0.571E+00 dE for cont linesearch -0.455E-04
trial: gam= 0.72014 g(F)= 0.120E+00 g(S)= 0.000E+00 ort = 0.616E-02 (trialstep = 0.257E+00)
search vector abs. value= 0.218E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359187978027E+03 -0.82729E-02 -0.11929E+01 57720 0.111E+01 0.746E-01
DAV: 2 -0.359205437858E+03 -0.17460E-01 -0.23306E-01 64545 0.142E+00 0.488E-01
DAV: 3 -0.359203235841E+03 0.22020E-02 -0.58265E-03 68856 0.282E-01 0.234E-01
DAV: 4 -0.359203148042E+03 0.87799E-04 -0.23818E-03 66714 0.170E-01 0.577E-02
DAV: 5 -0.359203172561E+03 -0.24519E-04 -0.32965E-04 66462 0.629E-02 0.274E-02
DAV: 6 -0.359203173233E+03 -0.67185E-06 -0.33475E-05 59676 0.214E-02
118 F= -.35920317E+03 E0= -.35920725E+03 d E =-.234667E-01
trial-energy change: -0.023467 1 .order -0.023356 -0.032082 -0.014630
step: 0.4593(harm= 0.4730) dis= 0.04279 next Energy= -359.208970 (dE=-0.293E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359199990632E+03 0.31819E-02 -0.73551E+00 57720 0.872E+00 0.584E-01
DAV: 2 -0.359210664338E+03 -0.10674E-01 -0.14262E-01 64527 0.111E+00 0.382E-01
DAV: 3 -0.359209312634E+03 0.13517E-02 -0.35846E-03 68811 0.221E-01 0.181E-01
DAV: 4 -0.359209270098E+03 0.42536E-04 -0.14523E-03 66840 0.132E-01 0.450E-02
DAV: 5 -0.359209284662E+03 -0.14565E-04 -0.19891E-04 66444 0.487E-02 0.214E-02
DAV: 6 -0.359209284914E+03 -0.25183E-06 -0.18761E-05 47922 0.166E-02
119 F= -.35920928E+03 E0= -.35921336E+03 d E =-.295784E-01
curvature: -4.12 expect dE=-0.510E+00 dE for cont linesearch -0.162E-04
trial: gam= 1.06793 g(F)= 0.124E+00 g(S)= 0.000E+00 ort = 0.293E-02 (trialstep = 0.248E+00)
search vector abs. value= 0.262E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359214870801E+03 -0.55861E-02 -0.13825E+01 57720 0.120E+01 0.793E-01
DAV: 2 -0.359235435909E+03 -0.20565E-01 -0.27010E-01 64410 0.152E+00 0.519E-01
DAV: 3 -0.359232946568E+03 0.24893E-02 -0.65185E-03 68901 0.310E-01 0.252E-01
DAV: 4 -0.359232792403E+03 0.15417E-03 -0.26837E-03 66507 0.185E-01 0.617E-02
DAV: 5 -0.359232833931E+03 -0.41528E-04 -0.41986E-04 67344 0.706E-02 0.315E-02
DAV: 6 -0.359232832944E+03 0.98656E-06 -0.45388E-05 65445 0.252E-02
120 F= -.35923283E+03 E0= -.35923691E+03 d E =-.235480E-01
trial-energy change: -0.023548 1 .order -0.023459 -0.031490 -0.015427
step: 0.4720(harm= 0.4862) dis= 0.04749 next Energy= -359.239864 (dE=-0.306E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359225446762E+03 0.73872E-02 -0.11287E+01 57720 0.108E+01 0.716E-01
DAV: 2 -0.359242279715E+03 -0.16833E-01 -0.22110E-01 64302 0.138E+00 0.470E-01
DAV: 3 -0.359240237665E+03 0.20420E-02 -0.53600E-03 68865 0.282E-01 0.228E-01
DAV: 4 -0.359240120507E+03 0.11716E-03 -0.22250E-03 66723 0.169E-01 0.560E-02
DAV: 5 -0.359240154812E+03 -0.34305E-04 -0.34857E-04 67245 0.648E-02 0.287E-02
DAV: 6 -0.359240153768E+03 0.10441E-05 -0.35880E-05 60450 0.228E-02
121 F= -.35924015E+03 E0= -.35924423E+03 d E =-.308689E-01
curvature: -5.00 expect dE=-0.682E+00 dE for cont linesearch -0.139E-04
trial: gam= 1.10162 g(F)= 0.137E+00 g(S)= 0.000E+00 ort = 0.270E-02 (trialstep = 0.231E+00)
search vector abs. value= 0.332E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359242244156E+03 -0.20893E-02 -0.15583E+01 57720 0.128E+01 0.843E-01
DAV: 2 -0.359266040951E+03 -0.23797E-01 -0.31142E-01 64293 0.163E+00 0.552E-01
DAV: 3 -0.359263310776E+03 0.27302E-02 -0.68231E-03 69000 0.323E-01 0.284E-01
DAV: 4 -0.359263112716E+03 0.19806E-03 -0.33529E-03 66777 0.210E-01 0.663E-02
DAV: 5 -0.359263155089E+03 -0.42373E-04 -0.49637E-04 66264 0.792E-02 0.328E-02
DAV: 6 -0.359263157571E+03 -0.24827E-05 -0.66012E-05 65544 0.281E-02
122 F= -.35926316E+03 E0= -.35926723E+03 d E =-.230038E-01
trial-energy change: -0.023004 1 .order -0.022953 -0.032220 -0.013686
step: 0.4015(harm= 0.4015) dis= 0.04649 next Energy= -359.268160 (dE=-0.280E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359256939258E+03 0.62158E-02 -0.85049E+00 57720 0.943E+00 0.621E-01
DAV: 2 -0.359269800557E+03 -0.12861E-01 -0.16879E-01 64293 0.120E+00 0.407E-01
DAV: 3 -0.359268317500E+03 0.14831E-02 -0.37405E-03 68928 0.240E-01 0.206E-01
DAV: 4 -0.359268231146E+03 0.86354E-04 -0.18078E-03 66957 0.154E-01 0.486E-02
DAV: 5 -0.359268254057E+03 -0.22911E-04 -0.26453E-04 66273 0.575E-02 0.244E-02
DAV: 6 -0.359268255139E+03 -0.10819E-05 -0.33597E-05 59100 0.206E-02
123 F= -.35926826E+03 E0= -.35927233E+03 d E =-.281014E-01
curvature: -4.78 expect dE=-0.566E+00 dE for cont linesearch -0.762E-08
trial: gam= 0.89125 g(F)= 0.118E+00 g(S)= 0.000E+00 ort = 0.728E-04 (trialstep = 0.265E+00)
search vector abs. value= 0.276E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359266798986E+03 0.14551E-02 -0.17562E+01 57720 0.136E+01 0.885E-01
DAV: 2 -0.359294979858E+03 -0.28181E-01 -0.35909E-01 64176 0.174E+00 0.580E-01
DAV: 3 -0.359292017418E+03 0.29624E-02 -0.72651E-03 68802 0.333E-01 0.300E-01
DAV: 4 -0.359291839899E+03 0.17752E-03 -0.40656E-03 66939 0.232E-01 0.708E-02
DAV: 5 -0.359291867786E+03 -0.27887E-04 -0.63888E-04 66174 0.945E-02 0.360E-02
DAV: 6 -0.359291872550E+03 -0.47643E-05 -0.10427E-04 65373 0.337E-02 0.185E-02
DAV: 7 -0.359291869520E+03 0.30301E-05 -0.12032E-05 45843 0.170E-02
124 F= -.35929187E+03 E0= -.35929593E+03 d E =-.236144E-01
trial-energy change: -0.023614 1 .order -0.023580 -0.031406 -0.015754
step: 0.5318(harm= 0.5318) dis= 0.05658 next Energy= -359.299764 (dE=-0.315E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359274532454E+03 0.17340E-01 -0.17793E+01 57720 0.136E+01 0.890E-01
DAV: 2 -0.359302878139E+03 -0.28346E-01 -0.36217E-01 64203 0.175E+00 0.583E-01
DAV: 3 -0.359299890955E+03 0.29872E-02 -0.73696E-03 68811 0.335E-01 0.302E-01
DAV: 4 -0.359299710480E+03 0.18047E-03 -0.41039E-03 66894 0.233E-01 0.716E-02
DAV: 5 -0.359299739242E+03 -0.28762E-04 -0.64146E-04 66318 0.950E-02 0.363E-02
DAV: 6 -0.359299744313E+03 -0.50715E-05 -0.10862E-04 65292 0.343E-02 0.187E-02
DAV: 7 -0.359299741092E+03 0.32209E-05 -0.12771E-05 46464 0.176E-02
125 F= -.35929974E+03 E0= -.35930380E+03 d E =-.314860E-01
curvature: -6.18 expect dE=-0.101E+01 dE for cont linesearch -0.179E-05
trial: gam= 1.35048 g(F)= 0.163E+00 g(S)= 0.000E+00 ort =-0.892E-03 (trialstep = 0.169E+00)
search vector abs. value= 0.519E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359301643939E+03 -0.18996E-02 -0.13622E+01 57720 0.119E+01 0.778E-01
DAV: 2 -0.359323522123E+03 -0.21878E-01 -0.27852E-01 63807 0.153E+00 0.512E-01
DAV: 3 -0.359321225826E+03 0.22963E-02 -0.54977E-03 68739 0.300E-01 0.269E-01
DAV: 4 -0.359321060452E+03 0.16537E-03 -0.33607E-03 66966 0.210E-01 0.630E-02
DAV: 5 -0.359321081245E+03 -0.20793E-04 -0.54747E-04 66273 0.900E-02 0.331E-02
DAV: 6 -0.359321083850E+03 -0.26053E-05 -0.81830E-05 65337 0.299E-02
126 F= -.35932108E+03 E0= -.35932513E+03 d E =-.213428E-01
trial-energy change: -0.021343 1 .order -0.021299 -0.027348 -0.015250
step: 0.3825(harm= 0.3825) dis= 0.05572 next Energy= -359.330652 (dE=-0.309E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359299504869E+03 0.21576E-01 -0.21659E+01 57720 0.150E+01 0.986E-01
DAV: 2 -0.359334826805E+03 -0.35322E-01 -0.44745E-01 63816 0.195E+00 0.648E-01
DAV: 3 -0.359331179936E+03 0.36469E-02 -0.89106E-03 68694 0.381E-01 0.345E-01
DAV: 4 -0.359330877986E+03 0.30195E-03 -0.54618E-03 67173 0.268E-01 0.811E-02
DAV: 5 -0.359330915660E+03 -0.37674E-04 -0.88898E-04 66228 0.116E-01 0.423E-02
DAV: 6 -0.359330920660E+03 -0.49996E-05 -0.13473E-04 65391 0.384E-02 0.224E-02
DAV: 7 -0.359330917177E+03 0.34833E-05 -0.17528E-05 48381 0.191E-02
127 F= -.35933092E+03 E0= -.35933496E+03 d E =-.311761E-01
curvature: -6.13 expect dE=-0.706E+00 dE for cont linesearch -0.179E-05
trial: gam= 0.68651 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.212E+00)
search vector abs. value= 0.256E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359334111030E+03 -0.31904E-02 -0.10754E+01 57720 0.106E+01 0.696E-01
DAV: 2 -0.359351169760E+03 -0.17059E-01 -0.22194E-01 63960 0.138E+00 0.456E-01
DAV: 3 -0.359349357762E+03 0.18120E-02 -0.46361E-03 69486 0.268E-01 0.246E-01
DAV: 4 -0.359349217157E+03 0.14061E-03 -0.26000E-03 67029 0.186E-01 0.601E-02
DAV: 5 -0.359349242577E+03 -0.25421E-04 -0.41119E-04 66525 0.785E-02 0.278E-02
DAV: 6 -0.359349244813E+03 -0.22359E-05 -0.54733E-05 65175 0.250E-02
128 F= -.35934924E+03 E0= -.35935329E+03 d E =-.183276E-01
trial-energy change: -0.018328 1 .order -0.018247 -0.024567 -0.011926
step: 0.3982(harm= 0.4117) dis= 0.04045 next Energy= -359.354547 (dE=-0.236E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359343234998E+03 0.60076E-02 -0.83309E+00 57720 0.933E+00 0.613E-01
DAV: 2 -0.359356461689E+03 -0.13227E-01 -0.17173E-01 63942 0.121E+00 0.401E-01
DAV: 3 -0.359355079777E+03 0.13819E-02 -0.35923E-03 69423 0.236E-01 0.216E-01
DAV: 4 -0.359354979783E+03 0.99994E-04 -0.19876E-03 67182 0.162E-01 0.526E-02
DAV: 5 -0.359354999762E+03 -0.19980E-04 -0.31272E-04 66453 0.681E-02 0.245E-02
DAV: 6 -0.359355001308E+03 -0.15451E-05 -0.40371E-05 63717 0.216E-02
129 F= -.35935500E+03 E0= -.35935905E+03 d E =-.240841E-01
curvature: -4.53 expect dE=-0.436E+00 dE for cont linesearch -0.331E-04
trial: gam= 0.80566 g(F)= 0.963E-01 g(S)= 0.000E+00 ort = 0.433E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.177E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359357544995E+03 -0.25452E-02 -0.10508E+01 57720 0.105E+01 0.682E-01
DAV: 2 -0.359374894811E+03 -0.17350E-01 -0.22070E-01 63996 0.136E+00 0.450E-01
DAV: 3 -0.359373127412E+03 0.17674E-02 -0.47651E-03 69909 0.265E-01 0.239E-01
DAV: 4 -0.359372967849E+03 0.15956E-03 -0.24157E-03 67209 0.186E-01 0.589E-02
DAV: 5 -0.359373000979E+03 -0.33130E-04 -0.40420E-04 66282 0.723E-02 0.300E-02
DAV: 6 -0.359373002573E+03 -0.15943E-05 -0.67705E-05 65580 0.277E-02
130 F= -.35937300E+03 E0= -.35937704E+03 d E =-.180013E-01
trial-energy change: -0.018001 1 .order -0.017926 -0.024858 -0.010994
step: 0.4360(harm= 0.4467) dis= 0.03645 next Energy= -359.377157 (dE=-0.222E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359368692895E+03 0.43081E-02 -0.59141E+00 57720 0.786E+00 0.511E-01
DAV: 2 -0.359378329426E+03 -0.96365E-02 -0.12288E-01 64059 0.102E+00 0.338E-01
DAV: 3 -0.359377348089E+03 0.98134E-03 -0.26709E-03 69954 0.199E-01 0.178E-01
DAV: 4 -0.359377267471E+03 0.80618E-04 -0.13438E-03 67488 0.138E-01 0.439E-02
DAV: 5 -0.359377285410E+03 -0.17939E-04 -0.22344E-04 65886 0.538E-02 0.225E-02
DAV: 6 -0.359377286126E+03 -0.71596E-06 -0.36715E-05 61503 0.206E-02
131 F= -.35937729E+03 E0= -.35938132E+03 d E =-.222848E-01
curvature: -3.94 expect dE=-0.352E+00 dE for cont linesearch -0.536E-05
trial: gam= 0.97271 g(F)= 0.893E-01 g(S)= 0.000E+00 ort = 0.155E-02 (trialstep = 0.286E+00)
search vector abs. value= 0.176E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359374681829E+03 0.26036E-02 -0.13644E+01 57720 0.119E+01 0.777E-01
DAV: 2 -0.359396990515E+03 -0.22309E-01 -0.28449E-01 64041 0.154E+00 0.517E-01
DAV: 3 -0.359394688192E+03 0.23023E-02 -0.57102E-03 69162 0.306E-01 0.280E-01
DAV: 4 -0.359394451946E+03 0.23625E-03 -0.34880E-03 67371 0.218E-01 0.675E-02
DAV: 5 -0.359394484481E+03 -0.32535E-04 -0.59851E-04 66210 0.932E-02 0.346E-02
DAV: 6 -0.359394486977E+03 -0.24961E-05 -0.88801E-05 65526 0.315E-02
132 F= -.35939449E+03 E0= -.35939851E+03 d E =-.172009E-01
trial-energy change: -0.017201 1 .order -0.017121 -0.026007 -0.008234
step: 0.4142(harm= 0.4192) dis= 0.03431 next Energy= -359.396330 (dE=-0.190E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359392529502E+03 0.19550E-02 -0.27159E+00 57720 0.532E+00 0.346E-01
DAV: 2 -0.359396959084E+03 -0.44296E-02 -0.56494E-02 64032 0.688E-01 0.231E-01
DAV: 3 -0.359396512383E+03 0.44670E-03 -0.11308E-03 69153 0.136E-01 0.123E-01
DAV: 4 -0.359396473169E+03 0.39214E-04 -0.67901E-04 68199 0.959E-02 0.294E-02
DAV: 5 -0.359396479431E+03 -0.62617E-05 -0.11591E-04 65193 0.408E-02 0.155E-02
DAV: 6 -0.359396479597E+03 -0.16660E-06 -0.15579E-05 44187 0.138E-02
133 F= -.35939648E+03 E0= -.35940050E+03 d E =-.191935E-01
curvature: -4.06 expect dE=-0.313E+00 dE for cont linesearch -0.562E-05
trial: gam= 0.84087 g(F)= 0.769E-01 g(S)= 0.000E+00 ort = 0.156E-02 (trialstep = 0.312E+00)
search vector abs. value= 0.133E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359396035903E+03 0.44353E-03 -0.12277E+01 57720 0.113E+01 0.734E-01
DAV: 2 -0.359416241556E+03 -0.20206E-01 -0.25634E-01 63987 0.146E+00 0.491E-01
DAV: 3 -0.359414189546E+03 0.20520E-02 -0.49923E-03 68946 0.289E-01 0.269E-01
DAV: 4 -0.359413986546E+03 0.20300E-03 -0.30770E-03 67875 0.204E-01 0.640E-02
DAV: 5 -0.359414019452E+03 -0.32906E-04 -0.50795E-04 65400 0.856E-02 0.311E-02
DAV: 6 -0.359414022476E+03 -0.30238E-05 -0.65468E-05 65832 0.270E-02
134 F= -.35941402E+03 E0= -.35941804E+03 d E =-.175429E-01
trial-energy change: -0.017543 1 .order -0.017418 -0.024400 -0.010435
step: 0.5258(harm= 0.5452) dis= 0.03788 next Energy= -359.417638 (dE=-0.212E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359409579813E+03 0.44396E-02 -0.57660E+00 57720 0.775E+00 0.502E-01
DAV: 2 -0.359419018034E+03 -0.94382E-02 -0.11976E-01 64014 0.999E-01 0.336E-01
DAV: 3 -0.359418074087E+03 0.94395E-03 -0.23340E-03 68964 0.198E-01 0.182E-01
DAV: 4 -0.359417989461E+03 0.84626E-04 -0.14174E-03 68199 0.138E-01 0.431E-02
DAV: 5 -0.359418005046E+03 -0.15585E-04 -0.23336E-04 64905 0.576E-02 0.213E-02
DAV: 6 -0.359418006113E+03 -0.10667E-05 -0.28114E-05 53376 0.182E-02
135 F= -.35941801E+03 E0= -.35942203E+03 d E =-.215265E-01
curvature: -4.59 expect dE=-0.450E+00 dE for cont linesearch -0.307E-04
trial: gam= 1.25256 g(F)= 0.980E-01 g(S)= 0.000E+00 ort = 0.298E-02 (trialstep = 0.215E+00)
search vector abs. value= 0.219E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359420295537E+03 -0.22905E-02 -0.98874E+00 57720 0.101E+01 0.650E-01
DAV: 2 -0.359436504762E+03 -0.16209E-01 -0.20395E-01 64077 0.130E+00 0.434E-01
DAV: 3 -0.359434873101E+03 0.16317E-02 -0.41145E-03 69225 0.254E-01 0.232E-01
DAV: 4 -0.359434740824E+03 0.13228E-03 -0.23333E-03 67974 0.178E-01 0.563E-02
DAV: 5 -0.359434762434E+03 -0.21610E-04 -0.35935E-04 65283 0.735E-02 0.268E-02
DAV: 6 -0.359434765364E+03 -0.29307E-05 -0.55009E-05 66300 0.244E-02
136 F= -.35943477E+03 E0= -.35943878E+03 d E =-.167593E-01
trial-energy change: -0.016759 1 .order -0.016640 -0.021893 -0.011387
step: 0.4211(harm= 0.4485) dis= 0.03914 next Energy= -359.440315 (dE=-0.223E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359427764977E+03 0.69975E-02 -0.90447E+00 57720 0.969E+00 0.622E-01
DAV: 2 -0.359442482818E+03 -0.14718E-01 -0.18542E-01 64086 0.124E+00 0.415E-01
DAV: 3 -0.359440996375E+03 0.14864E-02 -0.37801E-03 69189 0.243E-01 0.221E-01
DAV: 4 -0.359440882339E+03 0.11404E-03 -0.21170E-03 68145 0.170E-01 0.540E-02
DAV: 5 -0.359440901510E+03 -0.19171E-04 -0.32520E-04 65076 0.701E-02 0.257E-02
DAV: 6 -0.359440904174E+03 -0.26633E-05 -0.50729E-05 66309 0.234E-02
137 F= -.35944090E+03 E0= -.35944492E+03 d E =-.228981E-01
curvature: -4.75 expect dE=-0.395E+00 dE for cont linesearch -0.666E-04
trial: gam= 0.85398 g(F)= 0.831E-01 g(S)= 0.000E+00 ort = 0.553E-02 (trialstep = 0.256E+00)
search vector abs. value= 0.169E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359441475826E+03 -0.57432E-03 -0.10745E+01 57720 0.106E+01 0.688E-01
DAV: 2 -0.359459101614E+03 -0.17626E-01 -0.22269E-01 64581 0.136E+00 0.459E-01
DAV: 3 -0.359457294342E+03 0.18073E-02 -0.42203E-03 69180 0.270E-01 0.254E-01
DAV: 4 -0.359457098002E+03 0.19634E-03 -0.30121E-03 68199 0.200E-01 0.615E-02
DAV: 5 -0.359457112173E+03 -0.14171E-04 -0.50492E-04 65436 0.901E-02 0.301E-02
DAV: 6 -0.359457116107E+03 -0.39334E-05 -0.79486E-05 65868 0.291E-02
138 F= -.35945712E+03 E0= -.35946112E+03 d E =-.162119E-01
trial-energy change: -0.016212 1 .order -0.016116 -0.022528 -0.009704
step: 0.4366(harm= 0.4504) dis= 0.03550 next Energy= -359.460559 (dE=-0.197E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359453167548E+03 0.39446E-02 -0.53098E+00 57720 0.744E+00 0.484E-01
DAV: 2 -0.359461895596E+03 -0.87280E-02 -0.11028E-01 64554 0.957E-01 0.323E-01
DAV: 3 -0.359461008573E+03 0.88702E-03 -0.20898E-03 69216 0.190E-01 0.178E-01
DAV: 4 -0.359460920765E+03 0.87808E-04 -0.14771E-03 68343 0.140E-01 0.430E-02
DAV: 5 -0.359460927765E+03 -0.70000E-05 -0.24607E-04 65247 0.628E-02 0.213E-02
DAV: 6 -0.359460929579E+03 -0.18136E-05 -0.38945E-05 63870 0.203E-02
139 F= -.35946093E+03 E0= -.35946493E+03 d E =-.200254E-01
curvature: -4.30 expect dE=-0.315E+00 dE for cont linesearch -0.309E-04
trial: gam= 0.91948 g(F)= 0.731E-01 g(S)= 0.000E+00 ort = 0.348E-02 (trialstep = 0.292E+00)
search vector abs. value= 0.151E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359457853623E+03 0.30741E-02 -0.12396E+01 57720 0.114E+01 0.739E-01
DAV: 2 -0.359478108026E+03 -0.20254E-01 -0.25871E-01 64185 0.147E+00 0.498E-01
DAV: 3 -0.359475980281E+03 0.21277E-02 -0.51304E-03 69396 0.302E-01 0.274E-01
DAV: 4 -0.359475750363E+03 0.22992E-03 -0.34274E-03 68280 0.215E-01 0.666E-02
DAV: 5 -0.359475776068E+03 -0.25706E-04 -0.53379E-04 64797 0.899E-02 0.326E-02
DAV: 6 -0.359475780416E+03 -0.43480E-05 -0.91469E-05 66444 0.311E-02
140 F= -.35947578E+03 E0= -.35947978E+03 d E =-.148508E-01
trial-energy change: -0.014851 1 .order -0.014713 -0.022326 -0.007101
step: 0.4190(harm= 0.4288) dis= 0.03173 next Energy= -359.477328 (dE=-0.164E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359474142625E+03 0.16334E-02 -0.23254E+00 57726 0.493E+00 0.319E-01
DAV: 2 -0.359477887025E+03 -0.37444E-02 -0.47965E-02 64194 0.634E-01 0.216E-01
DAV: 3 -0.359477496465E+03 0.39056E-03 -0.96104E-04 69495 0.131E-01 0.117E-01
DAV: 4 -0.359477462192E+03 0.34273E-04 -0.62442E-04 68568 0.915E-02 0.283E-02
DAV: 5 -0.359477467262E+03 -0.50697E-05 -0.97284E-05 64320 0.379E-02
141 F= -.35947747E+03 E0= -.35948147E+03 d E =-.165377E-01
curvature: -4.21 expect dE=-0.249E+00 dE for cont linesearch -0.583E-05
trial: gam= 0.81660 g(F)= 0.591E-01 g(S)= 0.000E+00 ort = 0.144E-02 (trialstep = 0.318E+00)
search vector abs. value= 0.107E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359474078729E+03 0.33835E-02 -0.10672E+01 57720 0.106E+01 0.686E-01
DAV: 2 -0.359491500957E+03 -0.17422E-01 -0.22172E-01 64248 0.137E+00 0.449E-01
DAV: 3 -0.359489747704E+03 0.17533E-02 -0.45434E-03 70422 0.269E-01 0.242E-01
DAV: 4 -0.359489588133E+03 0.15957E-03 -0.25938E-03 68541 0.190E-01 0.599E-02
DAV: 5 -0.359489611288E+03 -0.23155E-04 -0.42194E-04 65058 0.793E-02 0.293E-02
DAV: 6 -0.359489614386E+03 -0.30977E-05 -0.74079E-05 66021 0.279E-02
142 F= -.35948961E+03 E0= -.35949361E+03 d E =-.121471E-01
trial-energy change: -0.012147 1 .order -0.011987 -0.019168 -0.004807
step: 0.4155(harm= 0.4241) dis= 0.02472 next Energy= -359.490359 (dE=-0.129E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359488979347E+03 0.63194E-03 -0.10129E+00 57726 0.327E+00 0.212E-01
DAV: 2 -0.359490616609E+03 -0.16373E-02 -0.20907E-02 64239 0.422E-01 0.138E-01
DAV: 3 -0.359490454030E+03 0.16258E-03 -0.43400E-04 70473 0.827E-02 0.730E-02
DAV: 4 -0.359490443468E+03 0.10563E-04 -0.23636E-04 68658 0.574E-02 0.180E-02
DAV: 5 -0.359490445539E+03 -0.20718E-05 -0.37573E-05 59847 0.235E-02
143 F= -.35949045E+03 E0= -.35949444E+03 d E =-.129783E-01
curvature: -3.72 expect dE=-0.199E+00 dE for cont linesearch -0.410E-05
trial: gam= 0.88314 g(F)= 0.534E-01 g(S)= 0.000E+00 ort = 0.108E-02 (trialstep = 0.337E+00)
search vector abs. value= 0.886E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359487174614E+03 0.32689E-02 -0.97119E+00 57720 0.102E+01 0.666E-01
DAV: 2 -0.359503027459E+03 -0.15853E-01 -0.20351E-01 64266 0.132E+00 0.439E-01
DAV: 3 -0.359501421673E+03 0.16058E-02 -0.42750E-03 70125 0.271E-01 0.249E-01
DAV: 4 -0.359501226968E+03 0.19471E-03 -0.27177E-03 68442 0.193E-01 0.646E-02
DAV: 5 -0.359501246485E+03 -0.19517E-04 -0.45894E-04 66561 0.878E-02 0.293E-02
DAV: 6 -0.359501249547E+03 -0.30620E-05 -0.77338E-05 64482 0.286E-02
144 F= -.35950125E+03 E0= -.35950524E+03 d E =-.108040E-01
trial-energy change: -0.010804 1 .order -0.010663 -0.018342 -0.002984
step: 0.3988(harm= 0.4028) dis= 0.01991 next Energy= -359.501522 (dE=-0.111E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359501080245E+03 0.16624E-03 -0.32415E-01 57774 0.186E+00 0.123E-01
DAV: 2 -0.359501616575E+03 -0.53633E-03 -0.68464E-03 64320 0.242E-01 0.806E-02
DAV: 3 -0.359501565521E+03 0.51054E-04 -0.14563E-04 70251 0.496E-02 0.447E-02
DAV: 4 -0.359501561145E+03 0.43751E-05 -0.86970E-05 68469 0.346E-02
145 F= -.35950156E+03 E0= -.35950555E+03 d E =-.111156E-01
curvature: -3.27 expect dE=-0.132E+00 dE for cont linesearch -0.509E-05
trial: gam= 0.78182 g(F)= 0.405E-01 g(S)= 0.000E+00 ort =-0.117E-02 (trialstep = 0.350E+00)
search vector abs. value= 0.580E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359500086764E+03 0.14788E-02 -0.66650E+00 57720 0.846E+00 0.553E-01
DAV: 2 -0.359510995698E+03 -0.10909E-01 -0.14047E-01 65445 0.110E+00 0.374E-01
DAV: 3 -0.359509868975E+03 0.11267E-02 -0.31245E-03 70026 0.236E-01 0.212E-01
DAV: 4 -0.359509723929E+03 0.14505E-03 -0.19687E-03 68271 0.166E-01 0.543E-02
DAV: 5 -0.359509741896E+03 -0.17967E-04 -0.33742E-04 66687 0.723E-02 0.255E-02
DAV: 6 -0.359509743297E+03 -0.14007E-05 -0.56226E-05 64653 0.246E-02
146 F= -.35950974E+03 E0= -.35951373E+03 d E =-.818215E-02
trial-energy change: -0.008182 1 .order -0.007876 -0.013839 -0.001914
step: 0.3974(harm= 0.4057) dis= 0.01555 next Energy= -359.509875 (dE=-0.831E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359509705601E+03 0.36295E-04 -0.12483E-01 57846 0.116E+00 0.769E-02
DAV: 2 -0.359509915429E+03 -0.20983E-03 -0.26725E-03 65490 0.152E-01 0.520E-02
DAV: 3 -0.359509895515E+03 0.19914E-04 -0.61067E-05 67548 0.328E-02 0.291E-02
DAV: 4 -0.359509893532E+03 0.19826E-05 -0.35445E-05 59712 0.225E-02
147 F= -.35950989E+03 E0= -.35951388E+03 d E =-.833239E-02
curvature: -2.91 expect dE=-0.101E+00 dE for cont linesearch -0.102E-06
trial: gam= 0.85491 g(F)= 0.349E-01 g(S)= 0.000E+00 ort =-0.143E-03 (trialstep = 0.359E+00)
search vector abs. value= 0.459E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359509524554E+03 0.37096E-03 -0.57907E+00 57720 0.787E+00 0.520E-01
DAV: 2 -0.359518786895E+03 -0.92623E-02 -0.12013E-01 66138 0.103E+00 0.335E-01
DAV: 3 -0.359517821290E+03 0.96560E-03 -0.27758E-03 69657 0.207E-01 0.183E-01
DAV: 4 -0.359517740387E+03 0.80904E-04 -0.14514E-03 68226 0.141E-01 0.472E-02
DAV: 5 -0.359517751931E+03 -0.11544E-04 -0.23983E-04 67002 0.615E-02 0.210E-02
DAV: 6 -0.359517753467E+03 -0.15360E-05 -0.37158E-05 61377 0.196E-02
148 F= -.35951775E+03 E0= -.35952174E+03 d E =-.785993E-02
trial-energy change: -0.007860 1 .order -0.007663 -0.012476 -0.002849
step: 0.4512(harm= 0.4655) dis= 0.01490 next Energy= -359.518122 (dE=-0.823E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359517636263E+03 0.11567E-03 -0.38148E-01 57732 0.202E+00 0.134E-01
DAV: 2 -0.359518250875E+03 -0.61461E-03 -0.79508E-03 65985 0.264E-01 0.864E-02
DAV: 3 -0.359518189737E+03 0.61139E-04 -0.18710E-04 69588 0.532E-02 0.465E-02
DAV: 4 -0.359518185774E+03 0.39629E-05 -0.92775E-05 68235 0.359E-02
149 F= -.35951819E+03 E0= -.35952217E+03 d E =-.829224E-02
curvature: -3.02 expect dE=-0.104E+00 dE for cont linesearch -0.271E-05
trial: gam= 0.97301 g(F)= 0.343E-01 g(S)= 0.000E+00 ort =-0.642E-03 (trialstep = 0.371E+00)
search vector abs. value= 0.467E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359517857274E+03 0.33246E-03 -0.60312E+00 57720 0.806E+00 0.533E-01
DAV: 2 -0.359527429968E+03 -0.95727E-02 -0.12388E-01 66228 0.104E+00 0.355E-01
DAV: 3 -0.359526385311E+03 0.10447E-02 -0.27076E-03 70242 0.225E-01 0.204E-01
DAV: 4 -0.359526264163E+03 0.12115E-03 -0.18503E-03 68235 0.159E-01 0.530E-02
DAV: 5 -0.359526272209E+03 -0.80463E-05 -0.33009E-04 69621 0.764E-02 0.235E-02
DAV: 6 -0.359526273717E+03 -0.15079E-05 -0.50279E-05 63978 0.235E-02
150 F= -.35952627E+03 E0= -.35953026E+03 d E =-.808794E-02
trial-energy change: -0.008088 1 .order -0.007733 -0.012496 -0.002969
step: 0.4609(harm= 0.4861) dis= 0.01476 next Energy= -359.526641 (dE=-0.846E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359526203562E+03 0.68647E-04 -0.35915E-01 57726 0.197E+00 0.130E-01
DAV: 2 -0.359526779750E+03 -0.57619E-03 -0.74424E-03 66192 0.256E-01 0.868E-02
DAV: 3 -0.359526720030E+03 0.59720E-04 -0.16309E-04 70233 0.549E-02 0.492E-02
DAV: 4 -0.359526714118E+03 0.59129E-05 -0.11046E-04 68244 0.390E-02 0.127E-02
DAV: 5 -0.359526714204E+03 -0.86786E-07 -0.18017E-05 44664 0.189E-02
151 F= -.35952671E+03 E0= -.35953070E+03 d E =-.852843E-02
curvature: -3.21 expect dE=-0.110E+00 dE for cont linesearch -0.943E-05
trial: gam= 1.00808 g(F)= 0.343E-01 g(S)= 0.000E+00 ort = 0.117E-02 (trialstep = 0.355E+00)
search vector abs. value= 0.512E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359525881360E+03 0.83276E-03 -0.59995E+00 57720 0.805E+00 0.527E-01
DAV: 2 -0.359535473795E+03 -0.95924E-02 -0.12393E-01 66147 0.104E+00 0.358E-01
DAV: 3 -0.359534395087E+03 0.10787E-02 -0.27522E-03 70026 0.227E-01 0.203E-01
DAV: 4 -0.359534273801E+03 0.12129E-03 -0.18709E-03 66588 0.160E-01 0.518E-02
DAV: 5 -0.359534285635E+03 -0.11833E-04 -0.31574E-04 69108 0.718E-02 0.244E-02
DAV: 6 -0.359534287084E+03 -0.14497E-05 -0.47617E-05 64662 0.226E-02
152 F= -.35953429E+03 E0= -.35953828E+03 d E =-.757288E-02
trial-energy change: -0.007573 1 .order -0.007469 -0.012594 -0.002345
step: 0.4307(harm= 0.4363) dis= 0.01460 next Energy= -359.534538 (dE=-0.782E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359534171915E+03 0.11372E-03 -0.27312E-01 57732 0.172E+00 0.113E-01
DAV: 2 -0.359534615969E+03 -0.44405E-03 -0.57099E-03 66228 0.224E-01 0.771E-02
DAV: 3 -0.359534568542E+03 0.47427E-04 -0.12803E-04 69999 0.491E-02 0.435E-02
DAV: 4 -0.359534564348E+03 0.41943E-05 -0.86970E-05 67245 0.348E-02
153 F= -.35953456E+03 E0= -.35953855E+03 d E =-.785014E-02
curvature: -3.13 expect dE=-0.105E+00 dE for cont linesearch -0.480E-05
trial: gam= 1.02259 g(F)= 0.335E-01 g(S)= 0.000E+00 ort =-0.885E-03 (trialstep = 0.334E+00)
search vector abs. value= 0.567E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359533784932E+03 0.78361E-03 -0.58481E+00 57720 0.796E+00 0.529E-01
DAV: 2 -0.359542911610E+03 -0.91267E-02 -0.12018E-01 67749 0.104E+00 0.342E-01
DAV: 3 -0.359541948677E+03 0.96293E-03 -0.27001E-03 69018 0.210E-01 0.189E-01
DAV: 4 -0.359541890604E+03 0.58073E-04 -0.15373E-03 67326 0.146E-01 0.491E-02
DAV: 5 -0.359541901392E+03 -0.10787E-04 -0.26790E-04 68262 0.671E-02 0.211E-02
DAV: 6 -0.359541902382E+03 -0.99090E-06 -0.37829E-05 59118 0.203E-02
154 F= -.35954190E+03 E0= -.35954589E+03 d E =-.733803E-02
trial-energy change: -0.007338 1 .order -0.007026 -0.010891 -0.003160
step: 0.4379(harm= 0.4709) dis= 0.01499 next Energy= -359.542402 (dE=-0.784E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359541741081E+03 0.16031E-03 -0.56391E-01 57732 0.247E+00 0.165E-01
DAV: 2 -0.359542621965E+03 -0.88088E-03 -0.11632E-02 67650 0.322E-01 0.106E-01
DAV: 3 -0.359542533355E+03 0.88610E-04 -0.26539E-04 69162 0.654E-02 0.580E-02
DAV: 4 -0.359542529568E+03 0.37868E-05 -0.14606E-04 67902 0.450E-02 0.150E-02
DAV: 5 -0.359542530340E+03 -0.77230E-06 -0.23663E-05 49803 0.205E-02
155 F= -.35954253E+03 E0= -.35954652E+03 d E =-.796599E-02
curvature: -3.86 expect dE=-0.109E+00 dE for cont linesearch -0.218E-04
trial: gam= 0.75497 g(F)= 0.282E-01 g(S)= 0.000E+00 ort = 0.179E-02 (trialstep = 0.355E+00)
search vector abs. value= 0.354E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359543711167E+03 -0.11816E-02 -0.37816E+00 57720 0.643E+00 0.438E-01
DAV: 2 -0.359549578477E+03 -0.58673E-02 -0.79554E-02 66228 0.852E-01 0.298E-01
DAV: 3 -0.359548858804E+03 0.71967E-03 -0.20155E-03 68880 0.193E-01 0.173E-01
DAV: 4 -0.359548772476E+03 0.86328E-04 -0.14925E-03 65292 0.140E-01 0.495E-02
DAV: 5 -0.359548767191E+03 0.52848E-05 -0.23327E-04 73248 0.695E-02 0.205E-02
DAV: 6 -0.359548769399E+03 -0.22080E-05 -0.53867E-05 62331 0.232E-02
156 F= -.35954877E+03 E0= -.35955276E+03 d E =-.623906E-02
trial-energy change: -0.006239 1 .order -0.006141 -0.010503 -0.001778
step: 0.4219(harm= 0.4273) dis= 0.01070 next Energy= -359.548938 (dE=-0.641E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359548771757E+03 -0.45659E-05 -0.13498E-01 57738 0.122E+00 0.838E-02
DAV: 2 -0.359548984464E+03 -0.21271E-03 -0.28702E-03 66291 0.162E-01 0.566E-02
DAV: 3 -0.359548960896E+03 0.23568E-04 -0.73830E-05 68979 0.364E-02 0.328E-02
DAV: 4 -0.359548958408E+03 0.24879E-05 -0.52766E-05 61890 0.265E-02
157 F= -.35954896E+03 E0= -.35955294E+03 d E =-.642807E-02
curvature: -2.54 expect dE=-0.607E-01 dE for cont linesearch -0.656E-06
trial: gam= 0.92944 g(F)= 0.239E-01 g(S)= 0.000E+00 ort =-0.302E-03 (trialstep = 0.368E+00)
search vector abs. value= 0.329E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359549189940E+03 -0.22904E-03 -0.37709E+00 57720 0.642E+00 0.439E-01
DAV: 2 -0.359554968484E+03 -0.57785E-02 -0.78200E-02 67803 0.846E-01 0.286E-01
DAV: 3 -0.359554328639E+03 0.63985E-03 -0.19979E-03 69855 0.185E-01 0.162E-01
DAV: 4 -0.359554285731E+03 0.42908E-04 -0.11447E-03 65454 0.124E-01 0.452E-02
DAV: 5 -0.359554290281E+03 -0.45502E-05 -0.18560E-04 70296 0.575E-02 0.184E-02
DAV: 6 -0.359554291160E+03 -0.87932E-06 -0.32246E-05 59514 0.184E-02
158 F= -.35955429E+03 E0= -.35955828E+03 d E =-.533275E-02
trial-energy change: -0.005333 1 .order -0.005176 -0.008696 -0.001656
step: 0.4431(harm= 0.4550) dis= 0.01083 next Energy= -359.554460 (dE=-0.550E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359554274066E+03 0.16215E-04 -0.15542E-01 57726 0.130E+00 0.901E-02
DAV: 2 -0.359554515310E+03 -0.24124E-03 -0.32532E-03 67713 0.173E-01 0.586E-02
DAV: 3 -0.359554490796E+03 0.24513E-04 -0.84456E-05 69558 0.377E-02 0.329E-02
DAV: 4 -0.359554489869E+03 0.92765E-06 -0.46297E-05 63564 0.251E-02
159 F= -.35955449E+03 E0= -.35955848E+03 d E =-.553146E-02
curvature: -3.11 expect dE=-0.781E-01 dE for cont linesearch -0.269E-06
trial: gam= 1.00136 g(F)= 0.251E-01 g(S)= 0.000E+00 ort =-0.169E-03 (trialstep = 0.356E+00)
search vector abs. value= 0.355E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359555165931E+03 -0.67513E-03 -0.37396E+00 57720 0.639E+00 0.440E-01
DAV: 2 -0.359560737936E+03 -0.55720E-02 -0.75854E-02 69306 0.830E-01 0.278E-01
DAV: 3 -0.359560095303E+03 0.64263E-03 -0.19195E-03 68919 0.176E-01 0.151E-01
DAV: 4 -0.359560065003E+03 0.30300E-04 -0.94561E-04 65013 0.110E-01 0.404E-02
DAV: 5 -0.359560072299E+03 -0.72964E-05 -0.16077E-04 69333 0.517E-02 0.163E-02
DAV: 6 -0.359560072022E+03 0.27676E-06 -0.18320E-05 40938 0.151E-02
160 F= -.35956007E+03 E0= -.35956406E+03 d E =-.558215E-02
trial-energy change: -0.005582 1 .order -0.005405 -0.008869 -0.001942
step: 0.4394(harm= 0.4552) dis= 0.01264 next Energy= -359.560303 (dE=-0.581E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359560074589E+03 -0.22894E-05 -0.20827E-01 57726 0.151E+00 0.104E-01
DAV: 2 -0.359560384172E+03 -0.30958E-03 -0.42432E-03 69225 0.197E-01 0.658E-02
DAV: 3 -0.359560350806E+03 0.33366E-04 -0.10933E-04 68973 0.416E-02 0.353E-02
DAV: 4 -0.359560349890E+03 0.91593E-06 -0.52645E-05 64950 0.261E-02
161 F= -.35956035E+03 E0= -.35956434E+03 d E =-.586002E-02
curvature: -3.16 expect dE=-0.675E-01 dE for cont linesearch -0.514E-07
trial: gam= 0.85470 g(F)= 0.214E-01 g(S)= 0.000E+00 ort =-0.760E-04 (trialstep = 0.372E+00)
search vector abs. value= 0.280E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359560951978E+03 -0.60117E-03 -0.29481E+00 57720 0.568E+00 0.388E-01
DAV: 2 -0.359565282154E+03 -0.43302E-02 -0.58505E-02 66300 0.732E-01 0.267E-01
DAV: 3 -0.359564697077E+03 0.58508E-03 -0.15960E-03 69351 0.180E-01 0.149E-01
DAV: 4 -0.359564642093E+03 0.54983E-04 -0.10682E-03 65976 0.115E-01 0.400E-02
DAV: 5 -0.359564638092E+03 0.40010E-05 -0.17222E-04 71313 0.573E-02 0.176E-02
DAV: 6 -0.359564639366E+03 -0.12737E-05 -0.31508E-05 57525 0.178E-02
162 F= -.35956464E+03 E0= -.35956863E+03 d E =-.428948E-02
trial-energy change: -0.004289 1 .order -0.004112 -0.007936 -0.000289
step: 0.3846(harm= 0.3864) dis= 0.01083 next Energy= -359.564644 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359564641110E+03 -0.30177E-05 -0.32797E-03 59106 0.190E-01 0.141E-02
DAV: 2 -0.359564646742E+03 -0.56316E-05 -0.70873E-05 63978 0.258E-02
163 F= -.35956465E+03 E0= -.35956864E+03 d E =-.429685E-02
curvature: -2.50 expect dE=-0.401E-01 dE for cont linesearch -0.616E-07
trial: gam= 0.78217 g(F)= 0.160E-01 g(S)= 0.000E+00 ort = 0.831E-04 (trialstep = 0.375E+00)
search vector abs. value= 0.188E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359565930330E+03 -0.12892E-02 -0.20190E+00 57720 0.467E+00 0.328E-01
DAV: 2 -0.359568792078E+03 -0.28617E-02 -0.39765E-02 68136 0.602E-01 0.210E-01
DAV: 3 -0.359568420168E+03 0.37191E-03 -0.11112E-03 68757 0.135E-01 0.108E-01
DAV: 4 -0.359568409174E+03 0.10993E-04 -0.50365E-04 66669 0.782E-02 0.296E-02
DAV: 5 -0.359568412490E+03 -0.33154E-05 -0.74478E-05 67020 0.339E-02
164 F= -.35956841E+03 E0= -.35957240E+03 d E =-.376575E-02
trial-energy change: -0.003766 1 .order -0.003737 -0.006037 -0.001438
step: 0.4919(harm= 0.4919) dis= 0.01124 next Energy= -359.568609 (dE=-0.396E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359568378204E+03 0.30970E-04 -0.19732E-01 57726 0.146E+00 0.103E-01
DAV: 2 -0.359568671383E+03 -0.29318E-03 -0.39150E-03 67965 0.189E-01 0.653E-02
DAV: 3 -0.359568640377E+03 0.31006E-04 -0.10444E-04 68784 0.414E-02 0.338E-02
DAV: 4 -0.359568640415E+03 -0.38812E-07 -0.47096E-05 65184 0.241E-02
165 F= -.35956864E+03 E0= -.35957263E+03 d E =-.399367E-02
curvature: -2.87 expect dE=-0.555E-01 dE for cont linesearch -0.531E-05
trial: gam= 1.19513 g(F)= 0.193E-01 g(S)= 0.000E+00 ort =-0.589E-03 (trialstep = 0.261E+00)
search vector abs. value= 0.286E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359570617422E+03 -0.19770E-02 -0.13961E+00 57720 0.388E+00 0.275E-01
DAV: 2 -0.359572542597E+03 -0.19252E-02 -0.26970E-02 67587 0.497E-01 0.174E-01
DAV: 3 -0.359572315965E+03 0.22663E-03 -0.73493E-04 68874 0.109E-01 0.914E-02
DAV: 4 -0.359572309621E+03 0.63434E-05 -0.35249E-04 65571 0.669E-02 0.238E-02
DAV: 5 -0.359572310582E+03 -0.96050E-06 -0.57250E-05 65508 0.314E-02
166 F= -.35957231E+03 E0= -.35957630E+03 d E =-.367017E-02
trial-energy change: -0.003670 1 .order -0.003571 -0.004871 -0.002271
step: 0.4274(harm= 0.4896) dis= 0.01176 next Energy= -359.573058 (dE=-0.442E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359572519258E+03 -0.20964E-03 -0.56313E-01 57720 0.246E+00 0.175E-01
DAV: 2 -0.359573303588E+03 -0.78433E-03 -0.10879E-02 67407 0.315E-01 0.111E-01
DAV: 3 -0.359573219100E+03 0.84489E-04 -0.29502E-04 68955 0.687E-02 0.575E-02
DAV: 4 -0.359573218147E+03 0.95233E-06 -0.13783E-04 65553 0.419E-02 0.149E-02
DAV: 5 -0.359573218156E+03 -0.82509E-08 -0.20388E-05 45582 0.197E-02
167 F= -.35957322E+03 E0= -.35957721E+03 d E =-.457774E-02
curvature: -3.48 expect dE=-0.542E-01 dE for cont linesearch -0.415E-04
trial: gam= 0.68218 g(F)= 0.156E-01 g(S)= 0.000E+00 ort = 0.185E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.151E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359575170027E+03 -0.19519E-02 -0.90384E-01 57720 0.314E+00 0.224E-01
DAV: 2 -0.359576552695E+03 -0.13827E-02 -0.19109E-02 66345 0.417E-01 0.154E-01
DAV: 3 -0.359576357609E+03 0.19509E-03 -0.54226E-04 70611 0.101E-01 0.848E-02
DAV: 4 -0.359576328390E+03 0.29219E-04 -0.35552E-04 64788 0.653E-02 0.219E-02
DAV: 5 -0.359576326616E+03 0.17736E-05 -0.51645E-05 63861 0.320E-02
168 F= -.35957633E+03 E0= -.35958031E+03 d E =-.310846E-02
trial-energy change: -0.003108 1 .order -0.003052 -0.004960 -0.001144
step: 0.3739(harm= 0.3829) dis= 0.00765 next Energy= -359.576482 (dE=-0.326E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359576416524E+03 -0.88134E-04 -0.65874E-02 57834 0.849E-01 0.616E-02
DAV: 2 -0.359576522488E+03 -0.10596E-03 -0.14128E-03 66390 0.113E-01 0.421E-02
DAV: 3 -0.359576509052E+03 0.13436E-04 -0.38022E-05 61215 0.271E-02 0.231E-02
DAV: 4 -0.359576507196E+03 0.18561E-05 -0.27815E-05 53880 0.185E-02
169 F= -.35957651E+03 E0= -.35958050E+03 d E =-.328904E-02
curvature: -1.70 expect dE=-0.222E-01 dE for cont linesearch -0.891E-06
trial: gam= 0.95576 g(F)= 0.130E-01 g(S)= 0.000E+00 ort = 0.281E-03 (trialstep = 0.309E+00)
search vector abs. value= 0.152E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359578248781E+03 -0.17397E-02 -0.10356E+00 57720 0.334E+00 0.237E-01
DAV: 2 -0.359579668162E+03 -0.14194E-02 -0.20056E-02 66399 0.430E-01 0.150E-01
DAV: 3 -0.359579503023E+03 0.16514E-03 -0.59818E-04 68685 0.940E-02 0.755E-02
DAV: 4 -0.359579502663E+03 0.35932E-06 -0.24382E-04 66426 0.552E-02 0.202E-02
DAV: 5 -0.359579503192E+03 -0.52851E-06 -0.34229E-05 54438 0.249E-02
170 F= -.35957950E+03 E0= -.35958349E+03 d E =-.299600E-02
trial-energy change: -0.002996 1 .order -0.002930 -0.004112 -0.001748
step: 0.4904(harm= 0.5383) dis= 0.01064 next Energy= -359.580027 (dE=-0.352E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359579716137E+03 -0.21347E-03 -0.35420E-01 57720 0.195E+00 0.139E-01
DAV: 2 -0.359580207835E+03 -0.49170E-03 -0.68571E-03 66381 0.251E-01 0.877E-02
DAV: 3 -0.359580155599E+03 0.52236E-04 -0.20262E-04 68766 0.546E-02 0.437E-02
DAV: 4 -0.359580156824E+03 -0.12246E-05 -0.80165E-05 64194 0.316E-02
171 F= -.35958016E+03 E0= -.35958415E+03 d E =-.364963E-02
curvature: -2.94 expect dE=-0.397E-01 dE for cont linesearch -0.761E-05
trial: gam= 0.89628 g(F)= 0.135E-01 g(S)= 0.000E+00 ort = 0.627E-03 (trialstep = 0.346E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359582222402E+03 -0.20668E-02 -0.12274E+00 57720 0.363E+00 0.253E-01
DAV: 2 -0.359583907314E+03 -0.16849E-02 -0.23521E-02 67596 0.465E-01 0.162E-01
DAV: 3 -0.359583692684E+03 0.21463E-03 -0.64734E-04 68730 0.101E-01 0.812E-02
DAV: 4 -0.359583688928E+03 0.37555E-05 -0.31334E-04 66390 0.632E-02 0.208E-02
DAV: 5 -0.359583688395E+03 0.53356E-06 -0.46477E-05 63879 0.277E-02
172 F= -.35958369E+03 E0= -.35958768E+03 d E =-.353157E-02
trial-energy change: -0.003532 1 .order -0.003400 -0.004868 -0.001932
step: 0.5085(harm= 0.5730) dis= 0.01055 next Energy= -359.584157 (dE=-0.400E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359583940477E+03 -0.25155E-03 -0.27218E-01 57720 0.171E+00 0.119E-01
DAV: 2 -0.359584320364E+03 -0.37989E-03 -0.52354E-03 67326 0.219E-01 0.764E-02
DAV: 3 -0.359584276349E+03 0.44015E-04 -0.14296E-04 69054 0.473E-02 0.379E-02
DAV: 4 -0.359584276315E+03 0.34479E-07 -0.67600E-05 64023 0.294E-02
173 F= -.35958428E+03 E0= -.35958827E+03 d E =-.411949E-02
curvature: -2.55 expect dE=-0.377E-01 dE for cont linesearch -0.123E-04
trial: gam= 1.13435 g(F)= 0.148E-01 g(S)= 0.000E+00 ort = 0.809E-03 (trialstep = 0.269E+00)
search vector abs. value= 0.192E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359586080245E+03 -0.18039E-02 -0.10291E+00 57720 0.333E+00 0.229E-01
DAV: 2 -0.359587526494E+03 -0.14462E-02 -0.19736E-02 66300 0.424E-01 0.155E-01
DAV: 3 -0.359587336146E+03 0.19035E-03 -0.59574E-04 69045 0.104E-01 0.792E-02
DAV: 4 -0.359587324703E+03 0.11443E-04 -0.28200E-04 67263 0.582E-02 0.208E-02
DAV: 5 -0.359587325415E+03 -0.71212E-06 -0.38282E-05 56958 0.245E-02
174 F= -.35958733E+03 E0= -.35959131E+03 d E =-.304910E-02
trial-energy change: -0.003049 1 .order -0.002922 -0.004208 -0.001636
step: 0.3881(harm= 0.4393) dis= 0.00993 next Energy= -359.587701 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359587553042E+03 -0.22834E-03 -0.20393E-01 57726 0.148E+00 0.103E-01
DAV: 2 -0.359587846418E+03 -0.29338E-03 -0.39366E-03 66300 0.189E-01 0.689E-02
DAV: 3 -0.359587810544E+03 0.35874E-04 -0.11648E-04 68964 0.458E-02 0.353E-02
DAV: 4 -0.359587808738E+03 0.18061E-05 -0.55634E-05 64572 0.258E-02
175 F= -.35958781E+03 E0= -.35959180E+03 d E =-.353242E-02
curvature: -2.45 expect dE=-0.308E-01 dE for cont linesearch -0.196E-04
trial: gam= 0.86419 g(F)= 0.126E-01 g(S)= 0.000E+00 ort = 0.124E-02 (trialstep = 0.292E+00)
search vector abs. value= 0.158E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359589467133E+03 -0.16566E-02 -0.10621E+00 57720 0.337E+00 0.232E-01
DAV: 2 -0.359590952136E+03 -0.14850E-02 -0.20436E-02 66309 0.431E-01 0.148E-01
DAV: 3 -0.359590787495E+03 0.16464E-03 -0.57785E-04 69063 0.913E-02 0.732E-02
DAV: 4 -0.359590787387E+03 0.10844E-06 -0.21766E-04 66993 0.520E-02 0.188E-02
DAV: 5 -0.359590789064E+03 -0.16770E-05 -0.28906E-05 52980 0.214E-02
176 F= -.35959079E+03 E0= -.35959478E+03 d E =-.298033E-02
trial-energy change: -0.002980 1 .order -0.002880 -0.003990 -0.001770
step: 0.4562(harm= 0.5257) dis= 0.01097 next Energy= -359.591302 (dE=-0.349E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359591026362E+03 -0.23898E-03 -0.33288E-01 57726 0.188E+00 0.130E-01
DAV: 2 -0.359591495239E+03 -0.46888E-03 -0.64079E-03 66300 0.241E-01 0.829E-02
DAV: 3 -0.359591446858E+03 0.48381E-04 -0.17999E-04 69171 0.508E-02 0.404E-02
DAV: 4 -0.359591447638E+03 -0.78040E-06 -0.65551E-05 64545 0.286E-02
177 F= -.35959145E+03 E0= -.35959544E+03 d E =-.363890E-02
curvature: -2.78 expect dE=-0.330E-01 dE for cont linesearch -0.203E-04
trial: gam= 0.93968 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.108E-02 (trialstep = 0.325E+00)
search vector abs. value= 0.154E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359593075143E+03 -0.16283E-02 -0.13269E+00 57720 0.375E+00 0.254E-01
DAV: 2 -0.359594919432E+03 -0.18443E-02 -0.25335E-02 66282 0.477E-01 0.164E-01
DAV: 3 -0.359594710286E+03 0.20915E-03 -0.69534E-04 70125 0.100E-01 0.824E-02
DAV: 4 -0.359594706747E+03 0.35392E-05 -0.29221E-04 66786 0.612E-02 0.219E-02
DAV: 5 -0.359594708642E+03 -0.18952E-05 -0.44611E-05 62547 0.274E-02
178 F= -.35959471E+03 E0= -.35959870E+03 d E =-.326100E-02
trial-energy change: -0.003261 1 .order -0.003133 -0.004186 -0.002079
step: 0.5268(harm= 0.6460) dis= 0.01311 next Energy= -359.595383 (dE=-0.394E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359594938009E+03 -0.23126E-03 -0.50893E-01 57726 0.232E+00 0.157E-01
DAV: 2 -0.359595655525E+03 -0.71752E-03 -0.97667E-03 66282 0.296E-01 0.102E-01
DAV: 3 -0.359595579421E+03 0.76104E-04 -0.26502E-04 70314 0.616E-02 0.508E-02
DAV: 4 -0.359595579212E+03 0.20898E-06 -0.10944E-04 66597 0.375E-02 0.135E-02
DAV: 5 -0.359595579665E+03 -0.45332E-06 -0.15152E-05 44871 0.168E-02
179 F= -.35959558E+03 E0= -.35959957E+03 d E =-.413203E-02
curvature: -3.32 expect dE=-0.421E-01 dE for cont linesearch -0.811E-04
trial: gam= 1.05802 g(F)= 0.127E-01 g(S)= 0.000E+00 ort = 0.194E-02 (trialstep = 0.298E+00)
search vector abs. value= 0.189E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359596606762E+03 -0.10276E-02 -0.14175E+00 57720 0.387E+00 0.255E-01
DAV: 2 -0.359598725854E+03 -0.21191E-02 -0.28125E-02 66219 0.494E-01 0.175E-01
DAV: 3 -0.359598466125E+03 0.25973E-03 -0.67767E-04 69909 0.110E-01 0.923E-02
DAV: 4 -0.359598446231E+03 0.19895E-04 -0.40284E-04 67506 0.717E-02 0.229E-02
DAV: 5 -0.359598447855E+03 -0.16244E-05 -0.62793E-05 65283 0.305E-02
180 F= -.35959845E+03 E0= -.35960244E+03 d E =-.286819E-02
trial-energy change: -0.002868 1 .order -0.002808 -0.004381 -0.001236
step: 0.3990(harm= 0.4145) dis= 0.01107 next Energy= -359.598661 (dE=-0.308E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359598479500E+03 -0.33270E-04 -0.16495E-01 57738 0.132E+00 0.880E-02
DAV: 2 -0.359598733828E+03 -0.25433E-03 -0.32978E-03 66210 0.169E-01 0.601E-02
DAV: 3 -0.359598706423E+03 0.27405E-04 -0.77058E-05 69945 0.374E-02 0.319E-02
DAV: 4 -0.359598705019E+03 0.14040E-05 -0.47404E-05 62610 0.247E-02
181 F= -.35959871E+03 E0= -.35960269E+03 d E =-.312535E-02
curvature: -2.61 expect dE=-0.304E-01 dE for cont linesearch -0.174E-06
trial: gam= 1.07091 g(F)= 0.116E-01 g(S)= 0.000E+00 ort = 0.112E-03 (trialstep = 0.263E+00)
search vector abs. value= 0.228E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359599505258E+03 -0.79884E-03 -0.14139E+00 57720 0.385E+00 0.252E-01
DAV: 2 -0.359601558663E+03 -0.20534E-02 -0.26980E-02 66021 0.481E-01 0.165E-01
DAV: 3 -0.359601339807E+03 0.21886E-03 -0.59435E-04 68883 0.966E-02 0.814E-02
DAV: 4 -0.359601339230E+03 0.57665E-06 -0.29513E-04 67758 0.607E-02 0.190E-02
DAV: 5 -0.359601340622E+03 -0.13918E-05 -0.46344E-05 63771 0.262E-02
182 F= -.35960134E+03 E0= -.35960533E+03 d E =-.263560E-02
trial-energy change: -0.002636 1 .order -0.002530 -0.003088 -0.001972
step: 0.4885(harm= 0.7270) dis= 0.01438 next Energy= -359.602255 (dE=-0.355E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359601221310E+03 0.11792E-03 -0.10431E+00 57720 0.330E+00 0.216E-01
DAV: 2 -0.359602742220E+03 -0.15209E-02 -0.19929E-02 66039 0.413E-01 0.141E-01
DAV: 3 -0.359602584219E+03 0.15800E-03 -0.43710E-04 68919 0.825E-02 0.694E-02
DAV: 4 -0.359602585006E+03 -0.78695E-06 -0.21302E-04 67614 0.516E-02 0.161E-02
DAV: 5 -0.359602585929E+03 -0.92290E-06 -0.32495E-05 55815 0.220E-02
183 F= -.35960259E+03 E0= -.35960657E+03 d E =-.388091E-02
curvature: -5.20 expect dE=-0.699E-01 dE for cont linesearch -0.243E-03
ZBRENT: increasing intervall
opt : 0.9401 next Energy= -359.602145 (dE=-0.344E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359596842698E+03 0.57423E-02 -0.41713E+00 57720 0.661E+00 0.433E-01
DAV: 2 -0.359602944137E+03 -0.61014E-02 -0.79989E-02 66003 0.828E-01 0.283E-01
DAV: 3 -0.359602278196E+03 0.66594E-03 -0.17560E-03 68748 0.165E-01 0.140E-01
DAV: 4 -0.359602266976E+03 0.11220E-04 -0.86929E-04 67938 0.104E-01 0.325E-02
DAV: 5 -0.359602271602E+03 -0.46257E-05 -0.13718E-04 65643 0.448E-02 0.158E-02
DAV: 6 -0.359602271836E+03 -0.23476E-06 -0.12777E-05 42189 0.127E-02
184 F= -.35960227E+03 E0= -.35960626E+03 d E =-.356682E-02
curvature: 9.44 expect dE= 0.402E+00 dE for cont linesearch 0.106E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6657 next Energy= -359.602875 (dE=-0.417E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359600966148E+03 0.13055E-02 -0.15390E+00 57720 0.401E+00 0.260E-01
DAV: 2 -0.359603159144E+03 -0.21930E-02 -0.29056E-02 65904 0.500E-01 0.171E-01
DAV: 3 -0.359602911714E+03 0.24743E-03 -0.65497E-04 68820 0.101E-01 0.836E-02
DAV: 4 -0.359602908149E+03 0.35653E-05 -0.31296E-04 66939 0.623E-02 0.195E-02
DAV: 5 -0.359602909631E+03 -0.14822E-05 -0.48147E-05 65472 0.262E-02
185 F= -.35960291E+03 E0= -.35960690E+03 d E =-.420461E-02
curvature: -2.59 expect dE=-0.561E-01 dE for cont linesearch -0.117E-05
trial: gam= 1.65961 g(F)= 0.217E-01 g(S)= 0.000E+00 ort = 0.322E-03 (trialstep = 0.120E+00)
search vector abs. value= 0.652E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359604093910E+03 -0.11858E-02 -0.86403E-01 57720 0.300E+00 0.194E-01
DAV: 2 -0.359605323227E+03 -0.12293E-02 -0.16404E-02 65985 0.375E-01 0.128E-01
DAV: 3 -0.359605183260E+03 0.13997E-03 -0.36554E-04 68838 0.752E-02 0.642E-02
DAV: 4 -0.359605178577E+03 0.46838E-05 -0.18233E-04 67632 0.469E-02 0.150E-02
DAV: 5 -0.359605179602E+03 -0.10251E-05 -0.27742E-05 55014 0.205E-02
186 F= -.35960518E+03 E0= -.35960916E+03 d E =-.226997E-02
trial-energy change: -0.002270 1 .order -0.002267 -0.002674 -0.001861
step: 0.3956(harm= 0.3956) dis= 0.01844 next Energy= -359.607306 (dE=-0.440E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359601592913E+03 0.35857E-02 -0.45276E+00 57720 0.687E+00 0.449E-01
DAV: 2 -0.359608238134E+03 -0.66452E-02 -0.86824E-02 66012 0.862E-01 0.295E-01
DAV: 3 -0.359607520406E+03 0.71773E-03 -0.19048E-03 68721 0.172E-01 0.149E-01
DAV: 4 -0.359607496591E+03 0.23815E-04 -0.94835E-04 67875 0.107E-01 0.345E-02
DAV: 5 -0.359607503176E+03 -0.65850E-05 -0.15114E-04 66264 0.469E-02 0.169E-02
DAV: 6 -0.359607503304E+03 -0.12820E-06 -0.14414E-05 42072 0.138E-02
187 F= -.35960750E+03 E0= -.35961149E+03 d E =-.459367E-02
curvature: -5.80 expect dE=-0.981E-01 dE for cont linesearch -0.851E-05
trial: gam= 0.70368 g(F)= 0.169E-01 g(S)= 0.000E+00 ort = 0.978E-03 (trialstep = 0.175E+00)
search vector abs. value= 0.341E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359608622677E+03 -0.11195E-02 -0.97963E-01 57720 0.321E+00 0.209E-01
DAV: 2 -0.359610129659E+03 -0.15070E-02 -0.19664E-02 66003 0.412E-01 0.139E-01
DAV: 3 -0.359609973437E+03 0.15622E-03 -0.41891E-04 69072 0.818E-02 0.731E-02
DAV: 4 -0.359609964964E+03 0.84733E-05 -0.23443E-04 67506 0.552E-02 0.166E-02
DAV: 5 -0.359609966700E+03 -0.17362E-05 -0.36824E-05 61053 0.233E-02
188 F= -.35960997E+03 E0= -.35961395E+03 d E =-.246340E-02
trial-energy change: -0.002463 1 .order -0.002427 -0.003087 -0.001767
step: 0.4101(harm= 0.4101) dis= 0.01277 next Energy= -359.611113 (dE=-0.361E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359608787128E+03 0.11778E-02 -0.17540E+00 57720 0.430E+00 0.281E-01
DAV: 2 -0.359611501747E+03 -0.27146E-02 -0.35187E-02 66048 0.550E-01 0.187E-01
DAV: 3 -0.359611224254E+03 0.27749E-03 -0.74233E-04 69045 0.109E-01 0.981E-02
DAV: 4 -0.359611209292E+03 0.14962E-04 -0.41817E-04 67659 0.736E-02 0.223E-02
DAV: 5 -0.359611212368E+03 -0.30755E-05 -0.66602E-05 65553 0.312E-02
189 F= -.35961121E+03 E0= -.35961520E+03 d E =-.370906E-02
curvature: -3.97 expect dE=-0.552E-01 dE for cont linesearch -0.231E-07
trial: gam= 0.88690 g(F)= 0.139E-01 g(S)= 0.000E+00 ort = 0.445E-04 (trialstep = 0.222E+00)
search vector abs. value= 0.282E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359611726650E+03 -0.51736E-03 -0.13174E+00 57720 0.373E+00 0.243E-01
DAV: 2 -0.359613810708E+03 -0.20841E-02 -0.26483E-02 66021 0.476E-01 0.157E-01
DAV: 3 -0.359613635568E+03 0.17514E-03 -0.56144E-04 68937 0.890E-02 0.806E-02
DAV: 4 -0.359613636162E+03 -0.59399E-06 -0.26298E-04 67254 0.601E-02 0.188E-02
DAV: 5 -0.359613637909E+03 -0.17462E-05 -0.41035E-05 61629 0.250E-02
190 F= -.35961364E+03 E0= -.35961762E+03 d E =-.242554E-02
trial-energy change: -0.002426 1 .order -0.002380 -0.003097 -0.001663
step: 0.4126(harm= 0.4800) dis= 0.01196 next Energy= -359.614378 (dE=-0.317E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359613190526E+03 0.44564E-03 -0.96549E-01 57720 0.320E+00 0.207E-01
DAV: 2 -0.359614716357E+03 -0.15258E-02 -0.19390E-02 66021 0.407E-01 0.134E-01
DAV: 3 -0.359614588248E+03 0.12811E-03 -0.40758E-04 69018 0.760E-02 0.687E-02
DAV: 4 -0.359614588852E+03 -0.60383E-06 -0.19148E-04 67101 0.511E-02 0.160E-02
DAV: 5 -0.359614590082E+03 -0.12302E-05 -0.29214E-05 55257 0.212E-02
191 F= -.35961459E+03 E0= -.35961857E+03 d E =-.337771E-02
curvature: -4.53 expect dE=-0.418E-01 dE for cont linesearch -0.625E-04
ZBRENT: extrapolating
opt : 0.4808 next Energy= -359.614657 (dE=-0.344E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359614494377E+03 0.94475E-04 -0.12421E-01 57798 0.115E+00 0.748E-02
DAV: 2 -0.359614692685E+03 -0.19831E-03 -0.25007E-03 65985 0.146E-01 0.479E-02
DAV: 3 -0.359614677929E+03 0.14756E-04 -0.50681E-05 64464 0.271E-02 0.246E-02
DAV: 4 -0.359614678412E+03 -0.48361E-06 -0.23763E-05 51684 0.184E-02
192 F= -.35961468E+03 E0= -.35961866E+03 d E =-.346604E-02
curvature: -4.88 expect dE=-0.580E-01 dE for cont linesearch -0.146E-05
trial: gam= 0.80410 g(F)= 0.119E-01 g(S)= 0.000E+00 ort =-0.291E-03 (trialstep = 0.274E+00)
search vector abs. value= 0.194E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359614943208E+03 -0.26528E-03 -0.13821E+00 57720 0.383E+00 0.245E-01
DAV: 2 -0.359617129996E+03 -0.21868E-02 -0.27803E-02 65904 0.483E-01 0.162E-01
DAV: 3 -0.359616918412E+03 0.21158E-03 -0.56465E-04 69639 0.957E-02 0.837E-02
DAV: 4 -0.359616908534E+03 0.98780E-05 -0.29662E-04 67245 0.615E-02 0.191E-02
DAV: 5 -0.359616911015E+03 -0.24807E-05 -0.48149E-05 63204 0.260E-02
193 F= -.35961691E+03 E0= -.35962089E+03 d E =-.223260E-02
trial-energy change: -0.002233 1 .order -0.002145 -0.003195 -0.001096
step: 0.3803(harm= 0.4171) dis= 0.00962 next Energy= -359.617129 (dE=-0.245E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359616874315E+03 0.34219E-04 -0.20798E-01 57726 0.149E+00 0.960E-02
DAV: 2 -0.359617212236E+03 -0.33792E-03 -0.42296E-03 65877 0.188E-01 0.629E-02
DAV: 3 -0.359617183423E+03 0.28814E-04 -0.82758E-05 69729 0.366E-02 0.326E-02
DAV: 4 -0.359617182835E+03 0.58757E-06 -0.44066E-05 63375 0.238E-02
194 F= -.35961718E+03 E0= -.35962116E+03 d E =-.250442E-02
curvature: -3.24 expect dE=-0.286E-01 dE for cont linesearch -0.155E-05
trial: gam= 0.69063 g(F)= 0.884E-02 g(S)= 0.000E+00 ort = 0.305E-03 (trialstep = 0.295E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359617667121E+03 -0.48370E-03 -0.87496E-01 57720 0.306E+00 0.195E-01
DAV: 2 -0.359619131646E+03 -0.14645E-02 -0.18384E-02 65634 0.393E-01 0.130E-01
DAV: 3 -0.359618994777E+03 0.13687E-03 -0.38995E-04 69387 0.784E-02 0.682E-02
DAV: 4 -0.359618985121E+03 0.96566E-05 -0.17987E-04 67398 0.494E-02 0.160E-02
DAV: 5 -0.359618988185E+03 -0.30644E-05 -0.29598E-05 56949 0.192E-02
195 F= -.35961899E+03 E0= -.35962297E+03 d E =-.180535E-02
trial-energy change: -0.001805 1 .order -0.001717 -0.002671 -0.000764
step: 0.3823(harm= 0.4135) dis= 0.00744 next Energy= -359.619103 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359619016338E+03 -0.31218E-04 -0.76054E-02 57768 0.902E-01 0.577E-02
DAV: 2 -0.359619146415E+03 -0.13008E-03 -0.16113E-03 65589 0.116E-01 0.380E-02
DAV: 3 -0.359619135742E+03 0.10673E-04 -0.31976E-05 61377 0.229E-02 0.202E-02
DAV: 4 -0.359619135217E+03 0.52498E-06 -0.15668E-05 42819 0.152E-02
196 F= -.35961914E+03 E0= -.35962311E+03 d E =-.195238E-02
curvature: -2.16 expect dE=-0.146E-01 dE for cont linesearch -0.501E-05
trial: gam= 0.80410 g(F)= 0.673E-02 g(S)= 0.000E+00 ort = 0.485E-03 (trialstep = 0.313E+00)
search vector abs. value= 0.733E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359619872269E+03 -0.73653E-03 -0.71295E-01 57720 0.274E+00 0.173E-01
DAV: 2 -0.359621048965E+03 -0.11767E-02 -0.14744E-02 65688 0.350E-01 0.113E-01
DAV: 3 -0.359620950363E+03 0.98602E-04 -0.28162E-04 69918 0.631E-02 0.597E-02
DAV: 4 -0.359620946173E+03 0.41899E-05 -0.13426E-04 67128 0.431E-02 0.133E-02
DAV: 5 -0.359620948024E+03 -0.18511E-05 -0.22596E-05 53205 0.174E-02
197 F= -.35962095E+03 E0= -.35962493E+03 d E =-.181281E-02
trial-energy change: -0.001813 1 .order -0.001763 -0.002228 -0.001298
step: 0.5856(harm= 0.7496) dis= 0.01033 next Energy= -359.621548 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359620926988E+03 0.19185E-04 -0.54330E-01 57720 0.239E+00 0.151E-01
DAV: 2 -0.359621828971E+03 -0.90198E-03 -0.11261E-02 65607 0.306E-01 0.985E-02
DAV: 3 -0.359621755000E+03 0.73972E-04 -0.21248E-04 69963 0.549E-02 0.520E-02
DAV: 4 -0.359621752147E+03 0.28533E-05 -0.10119E-04 67119 0.373E-02 0.115E-02
DAV: 5 -0.359621753535E+03 -0.13881E-05 -0.17040E-05 50991 0.151E-02
198 F= -.35962175E+03 E0= -.35962573E+03 d E =-.261832E-02
curvature: -3.31 expect dE=-0.266E-01 dE for cont linesearch -0.102E-03
trial: gam= 1.03303 g(F)= 0.802E-02 g(S)= 0.000E+00 ort = 0.150E-02 (trialstep = 0.301E+00)
search vector abs. value= 0.894E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359622723023E+03 -0.97088E-03 -0.79448E-01 57720 0.290E+00 0.183E-01
DAV: 2 -0.359624078690E+03 -0.13557E-02 -0.16910E-02 65841 0.376E-01 0.123E-01
DAV: 3 -0.359623965247E+03 0.11344E-03 -0.31130E-04 69900 0.695E-02 0.676E-02
DAV: 4 -0.359623954540E+03 0.10708E-04 -0.18019E-04 67002 0.499E-02 0.148E-02
DAV: 5 -0.359623956822E+03 -0.22828E-05 -0.33878E-05 59118 0.221E-02
199 F= -.35962396E+03 E0= -.35962793E+03 d E =-.220329E-02
trial-energy change: -0.002203 1 .order -0.002173 -0.002885 -0.001460
step: 0.6100(harm= 0.6100) dis= 0.01213 next Energy= -359.624674 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359623415097E+03 0.53944E-03 -0.83411E-01 57720 0.297E+00 0.189E-01
DAV: 2 -0.359624848983E+03 -0.14339E-02 -0.17828E-02 65850 0.386E-01 0.126E-01
DAV: 3 -0.359624731612E+03 0.11737E-03 -0.32642E-04 69936 0.710E-02 0.695E-02
DAV: 4 -0.359624720943E+03 0.10669E-04 -0.18987E-04 66930 0.512E-02 0.152E-02
DAV: 5 -0.359624723207E+03 -0.22639E-05 -0.35935E-05 60009 0.229E-02
200 F= -.35962472E+03 E0= -.35962870E+03 d E =-.296967E-02
curvature: -2.85 expect dE=-0.335E-01 dE for cont linesearch -0.458E-07
trial: gam= 1.83374 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.379E-04 (trialstep = 0.104E+00)
search vector abs. value= 0.312E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359625284288E+03 -0.56335E-03 -0.33453E-01 57720 0.188E+00 0.120E-01
DAV: 2 -0.359625852422E+03 -0.56813E-03 -0.70385E-03 65211 0.241E-01 0.776E-02
DAV: 3 -0.359625811386E+03 0.41036E-04 -0.12641E-04 69558 0.432E-02 0.420E-02
DAV: 4 -0.359625810572E+03 0.81411E-06 -0.68253E-05 66984 0.310E-02
201 F= -.35962581E+03 E0= -.35962979E+03 d E =-.108737E-02
trial-energy change: -0.001087 1 .order -0.001013 -0.001218 -0.000808
step: 0.1758(harm= 0.3088) dis= 0.00669 next Energy= -359.626115 (dE=-0.139E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359626146281E+03 -0.33489E-03 -0.16107E-01 57738 0.130E+00 0.842E-02
DAV: 2 -0.359626418150E+03 -0.27187E-03 -0.33678E-03 65418 0.167E-01 0.540E-02
DAV: 3 -0.359626399104E+03 0.19046E-04 -0.60340E-05 67389 0.304E-02 0.294E-02
DAV: 4 -0.359626399062E+03 0.41913E-07 -0.33202E-05 57660 0.217E-02
202 F= -.35962640E+03 E0= -.35963037E+03 d E =-.167586E-02
curvature: -2.38 expect dE=-0.204E-01 dE for cont linesearch -0.307E-03
ZBRENT: increasing intervall
opt : 0.3196 next Energy= -359.627107 (dE=-0.238E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359626176930E+03 0.22217E-03 -0.64145E-01 57720 0.260E+00 0.166E-01
DAV: 2 -0.359627251636E+03 -0.10747E-02 -0.13396E-02 65283 0.333E-01 0.107E-01
DAV: 3 -0.359627168598E+03 0.83038E-04 -0.24423E-04 69585 0.603E-02 0.582E-02
DAV: 4 -0.359627165352E+03 0.32461E-05 -0.13232E-04 67290 0.431E-02 0.131E-02
DAV: 5 -0.359627166990E+03 -0.16384E-05 -0.23558E-05 52980 0.185E-02
203 F= -.35962717E+03 E0= -.35963114E+03 d E =-.244378E-02
curvature: -5.48 expect dE=-0.561E-01 dE for cont linesearch -0.179E-03
ZBRENT: increasing intervall
opt : 0.6072 next Energy= -359.627175 (dE=-0.245E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359623118970E+03 0.40464E-02 -0.25612E+00 57720 0.519E+00 0.330E-01
DAV: 2 -0.359627423539E+03 -0.43046E-02 -0.53579E-02 65184 0.666E-01 0.214E-01
DAV: 3 -0.359627079439E+03 0.34410E-03 -0.97841E-04 69297 0.120E-01 0.116E-01
DAV: 4 -0.359627060440E+03 0.18998E-04 -0.52263E-04 67335 0.857E-02 0.258E-02
DAV: 5 -0.359627067055E+03 -0.66152E-05 -0.96414E-05 65184 0.366E-02
204 F= -.35962707E+03 E0= -.35963104E+03 d E =-.234385E-02
curvature: -0.24 expect dE=-0.589E-02 dE for cont linesearch -0.146E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4408 next Energy= -359.627360 (dE=-0.264E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359626128654E+03 0.93179E-03 -0.85683E-01 57720 0.300E+00 0.189E-01
DAV: 2 -0.359627514975E+03 -0.13863E-02 -0.17694E-02 64878 0.384E-01 0.124E-01
DAV: 3 -0.359627394099E+03 0.12088E-03 -0.33976E-04 69243 0.709E-02 0.673E-02
DAV: 4 -0.359627386711E+03 0.73882E-05 -0.18168E-04 65589 0.504E-02 0.153E-02
DAV: 5 -0.359627389033E+03 -0.23218E-05 -0.32530E-05 57975 0.216E-02
205 F= -.35962739E+03 E0= -.35963136E+03 d E =-.266583E-02
curvature: -3.15 expect dE=-0.455E-01 dE for cont linesearch -0.195E-05
trial: gam= 0.86122 g(F)= 0.145E-01 g(S)= 0.000E+00 ort = 0.439E-03 (trialstep = 0.171E+00)
search vector abs. value= 0.247E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359628405762E+03 -0.10191E-02 -0.72370E-01 57720 0.277E+00 0.172E-01
DAV: 2 -0.359629580918E+03 -0.11752E-02 -0.14777E-02 65283 0.352E-01 0.114E-01
DAV: 3 -0.359629470742E+03 0.11018E-03 -0.27489E-04 69765 0.655E-02 0.602E-02
DAV: 4 -0.359629463400E+03 0.73426E-05 -0.15166E-04 67596 0.458E-02 0.132E-02
DAV: 5 -0.359629464853E+03 -0.14533E-05 -0.25574E-05 53763 0.192E-02
206 F= -.35962946E+03 E0= -.35963344E+03 d E =-.207582E-02
trial-energy change: -0.002076 1 .order -0.002067 -0.002544 -0.001591
step: 0.4572(harm= 0.4572) dis= 0.01577 next Energy= -359.630783 (dE=-0.339E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359627907562E+03 0.15558E-02 -0.20182E+00 57720 0.463E+00 0.291E-01
DAV: 2 -0.359631245396E+03 -0.33378E-02 -0.41411E-02 65337 0.589E-01 0.190E-01
DAV: 3 -0.359630951611E+03 0.29379E-03 -0.75543E-04 69585 0.109E-01 0.100E-01
DAV: 4 -0.359630936576E+03 0.15035E-04 -0.41252E-04 67614 0.755E-02 0.219E-02
DAV: 5 -0.359630940722E+03 -0.41463E-05 -0.72635E-05 64950 0.315E-02
207 F= -.35963094E+03 E0= -.35963491E+03 d E =-.355169E-02
curvature: -3.80 expect dE=-0.467E-01 dE for cont linesearch -0.591E-05
trial: gam= 0.81841 g(F)= 0.123E-01 g(S)= 0.000E+00 ort = 0.620E-03 (trialstep = 0.228E+00)
search vector abs. value= 0.179E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359631638345E+03 -0.70177E-03 -0.91263E-01 57720 0.313E+00 0.200E-01
DAV: 2 -0.359633199673E+03 -0.15613E-02 -0.19246E-02 65409 0.401E-01 0.132E-01
DAV: 3 -0.359633055379E+03 0.14429E-03 -0.38406E-04 70278 0.822E-02 0.712E-02
DAV: 4 -0.359633044045E+03 0.11334E-04 -0.21061E-04 66885 0.532E-02 0.168E-02
DAV: 5 -0.359633046893E+03 -0.28486E-05 -0.35837E-05 61845 0.212E-02
208 F= -.35963305E+03 E0= -.35963702E+03 d E =-.210617E-02
trial-energy change: -0.002106 1 .order -0.002066 -0.002927 -0.001204
step: 0.3594(harm= 0.3882) dis= 0.01076 next Energy= -359.633399 (dE=-0.246E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359633006645E+03 0.37399E-04 -0.29963E-01 57720 0.179E+00 0.115E-01
DAV: 2 -0.359633525609E+03 -0.51896E-03 -0.63661E-03 65319 0.230E-01 0.758E-02
DAV: 3 -0.359633479393E+03 0.46216E-04 -0.12368E-04 70359 0.467E-02 0.411E-02
DAV: 4 -0.359633475934E+03 0.34597E-05 -0.70875E-05 66903 0.309E-02
209 F= -.35963348E+03 E0= -.35963744E+03 d E =-.253521E-02
curvature: -2.62 expect dE=-0.214E-01 dE for cont linesearch -0.144E-05
trial: gam= 0.65587 g(F)= 0.817E-02 g(S)= 0.000E+00 ort = 0.314E-03 (trialstep = 0.255E+00)
search vector abs. value= 0.854E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359634454332E+03 -0.97494E-03 -0.51682E-01 57720 0.235E+00 0.152E-01
DAV: 2 -0.359635287225E+03 -0.83289E-03 -0.10640E-02 65796 0.302E-01 0.100E-01
DAV: 3 -0.359635211244E+03 0.75981E-04 -0.23117E-04 69153 0.596E-02 0.532E-02
DAV: 4 -0.359635208416E+03 0.28280E-05 -0.11882E-04 67947 0.397E-02 0.133E-02
DAV: 5 -0.359635209051E+03 -0.63499E-06 -0.19180E-05 47301 0.174E-02
210 F= -.35963521E+03 E0= -.35963918E+03 d E =-.173312E-02
trial-energy change: -0.001733 1 .order -0.001650 -0.002134 -0.001166
step: 0.4203(harm= 0.5614) dis= 0.00891 next Energy= -359.635611 (dE=-0.214E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359635448682E+03 -0.24027E-03 -0.21839E-01 57720 0.153E+00 0.989E-02
DAV: 2 -0.359635803733E+03 -0.35505E-03 -0.45095E-03 65895 0.196E-01 0.649E-02
DAV: 3 -0.359635771975E+03 0.31758E-04 -0.96113E-05 69198 0.384E-02 0.343E-02
DAV: 4 -0.359635771015E+03 0.95947E-06 -0.49234E-05 66147 0.255E-02
211 F= -.35963577E+03 E0= -.35963974E+03 d E =-.229508E-02
curvature: -2.26 expect dE=-0.147E-01 dE for cont linesearch -0.610E-04
ZBRENT: extrapolating
opt : 0.5026 next Energy= -359.635834 (dE=-0.236E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359635802343E+03 -0.30368E-04 -0.54341E-02 57744 0.761E-01 0.504E-02
DAV: 2 -0.359635891497E+03 -0.89154E-04 -0.11200E-03 65958 0.980E-02 0.327E-02
DAV: 3 -0.359635884051E+03 0.74457E-05 -0.22014E-05 53088 0.195E-02
212 F= -.35963588E+03 E0= -.35963985E+03 d E =-.240812E-02
curvature: -2.31 expect dE=-0.209E-01 dE for cont linesearch -0.153E-04
trial: gam= 1.13609 g(F)= 0.904E-02 g(S)= 0.000E+00 ort = 0.753E-03 (trialstep = 0.215E+00)
search vector abs. value= 0.121E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359636951216E+03 -0.10597E-02 -0.50376E-01 57720 0.231E+00 0.151E-01
DAV: 2 -0.359637692605E+03 -0.74139E-03 -0.97444E-03 66039 0.293E-01 0.979E-02
DAV: 3 -0.359637620611E+03 0.71995E-04 -0.23022E-04 69900 0.578E-02 0.507E-02
DAV: 4 -0.359637619853E+03 0.75757E-06 -0.10295E-04 67749 0.362E-02 0.127E-02
DAV: 5 -0.359637620565E+03 -0.71159E-06 -0.14314E-05 41550 0.152E-02
213 F= -.35963762E+03 E0= -.35964159E+03 d E =-.173651E-02
trial-energy change: -0.001737 1 .order -0.001716 -0.002125 -0.001308
step: 0.5589(harm= 0.5589) dis= 0.01422 next Energy= -359.638649 (dE=-0.276E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359637039392E+03 0.58046E-03 -0.12995E+00 57720 0.371E+00 0.240E-01
DAV: 2 -0.359638998888E+03 -0.19595E-02 -0.25535E-02 65985 0.474E-01 0.156E-01
DAV: 3 -0.359638804976E+03 0.19391E-03 -0.58314E-04 69684 0.925E-02 0.812E-02
DAV: 4 -0.359638799789E+03 0.51873E-05 -0.26710E-04 67884 0.580E-02 0.201E-02
DAV: 5 -0.359638802184E+03 -0.23952E-05 -0.40915E-05 61215 0.243E-02
214 F= -.35963880E+03 E0= -.35964277E+03 d E =-.291813E-02
curvature: -3.42 expect dE=-0.291E-01 dE for cont linesearch -0.576E-05
trial: gam= 0.98346 g(F)= 0.852E-02 g(S)= 0.000E+00 ort = 0.452E-03 (trialstep = 0.271E+00)
search vector abs. value= 0.126E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359639581842E+03 -0.78205E-03 -0.82970E-01 57720 0.296E+00 0.193E-01
DAV: 2 -0.359640815272E+03 -0.12334E-02 -0.16113E-02 64788 0.376E-01 0.127E-01
DAV: 3 -0.359640680916E+03 0.13436E-03 -0.35785E-04 69441 0.771E-02 0.650E-02
DAV: 4 -0.359640675317E+03 0.55991E-05 -0.18204E-04 67992 0.478E-02 0.153E-02
DAV: 5 -0.359640676634E+03 -0.13171E-05 -0.28264E-05 55662 0.201E-02
215 F= -.35964068E+03 E0= -.35964464E+03 d E =-.187445E-02
trial-energy change: -0.001874 1 .order -0.001836 -0.002432 -0.001241
step: 0.5540(harm= 0.5540) dis= 0.01449 next Energy= -359.641284 (dE=-0.248E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359640182159E+03 0.49316E-03 -0.89943E-01 57720 0.308E+00 0.200E-01
DAV: 2 -0.359641520322E+03 -0.13382E-02 -0.17502E-02 64815 0.392E-01 0.133E-01
DAV: 3 -0.359641373145E+03 0.14718E-03 -0.38857E-04 69477 0.804E-02 0.679E-02
DAV: 4 -0.359641366310E+03 0.68350E-05 -0.19964E-04 67983 0.500E-02 0.160E-02
DAV: 5 -0.359641367739E+03 -0.14289E-05 -0.31486E-05 56967 0.212E-02
216 F= -.35964137E+03 E0= -.35964533E+03 d E =-.256556E-02
curvature: -3.91 expect dE=-0.527E-01 dE for cont linesearch -0.835E-07
trial: gam= 1.59088 g(F)= 0.135E-01 g(S)= 0.000E+00 ort = 0.520E-04 (trialstep = 0.124E+00)
search vector abs. value= 0.334E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359642253411E+03 -0.88710E-03 -0.45772E-01 57720 0.220E+00 0.143E-01
DAV: 2 -0.359642932848E+03 -0.67944E-03 -0.88169E-03 64374 0.277E-01 0.934E-02
DAV: 3 -0.359642861647E+03 0.71201E-04 -0.18852E-04 69360 0.542E-02 0.467E-02
DAV: 4 -0.359642860379E+03 0.12677E-05 -0.92045E-05 68280 0.333E-02
217 F= -.35964286E+03 E0= -.35964683E+03 d E =-.149264E-02
trial-energy change: -0.001493 1 .order -0.001394 -0.001687 -0.001101
step: 0.2104(harm= 0.3579) dis= 0.00899 next Energy= -359.643275 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359643343748E+03 -0.48210E-03 -0.22106E-01 57720 0.153E+00 0.100E-01
DAV: 2 -0.359643673816E+03 -0.33007E-03 -0.42477E-03 64491 0.192E-01 0.653E-02
DAV: 3 -0.359643640162E+03 0.33654E-04 -0.90378E-05 69522 0.383E-02 0.329E-02
DAV: 4 -0.359643639830E+03 0.33239E-06 -0.44406E-05 64527 0.232E-02
218 F= -.35964364E+03 E0= -.35964761E+03 d E =-.227209E-02
curvature: -2.64 expect dE=-0.189E-01 dE for cont linesearch -0.379E-03
ZBRENT: increasing intervall
opt : 0.3826 next Energy= -359.644495 (dE=-0.313E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359643420126E+03 0.22004E-03 -0.88028E-01 57720 0.304E+00 0.198E-01
DAV: 2 -0.359644712490E+03 -0.12924E-02 -0.16858E-02 64356 0.383E-01 0.130E-01
DAV: 3 -0.359644572545E+03 0.13994E-03 -0.36395E-04 69297 0.759E-02 0.648E-02
DAV: 4 -0.359644569235E+03 0.33108E-05 -0.17826E-04 68181 0.463E-02 0.151E-02
DAV: 5 -0.359644570082E+03 -0.84720E-06 -0.26518E-05 55689 0.199E-02
219 F= -.35964457E+03 E0= -.35964853E+03 d E =-.320234E-02
curvature: -5.97 expect dE=-0.552E-01 dE for cont linesearch -0.139E-03
ZBRENT: increasing intervall
opt : 0.7270 next Energy= -359.644108 (dE=-0.274E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359639373077E+03 0.51962E-02 -0.35145E+00 57720 0.608E+00 0.393E-01
DAV: 2 -0.359644511423E+03 -0.51383E-02 -0.67277E-02 64302 0.765E-01 0.258E-01
DAV: 3 -0.359643946633E+03 0.56479E-03 -0.14649E-03 69189 0.151E-01 0.128E-01
DAV: 4 -0.359643931705E+03 0.14928E-04 -0.70564E-04 67983 0.921E-02 0.299E-02
DAV: 5 -0.359643935392E+03 -0.36870E-05 -0.10689E-04 66039 0.393E-02 0.142E-02
DAV: 6 -0.359643935393E+03 -0.78398E-09 -0.93235E-06 40785 0.108E-02
220 F= -.35964394E+03 E0= -.35964790E+03 d E =-.256765E-02
curvature: 19.85 expect dE= 0.649E+00 dE for cont linesearch 0.277E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4824 next Energy= -359.644709 (dE=-0.334E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359642466114E+03 0.14693E-02 -0.17701E+00 57720 0.431E+00 0.280E-01
DAV: 2 -0.359645018968E+03 -0.25529E-02 -0.33739E-02 64239 0.543E-01 0.183E-01
DAV: 3 -0.359644731256E+03 0.28771E-03 -0.73452E-04 69126 0.107E-01 0.922E-02
DAV: 4 -0.359644724067E+03 0.71886E-05 -0.35899E-04 67956 0.656E-02 0.214E-02
DAV: 5 -0.359644726628E+03 -0.25607E-05 -0.54656E-05 65247 0.282E-02
221 F= -.35964473E+03 E0= -.35964869E+03 d E =-.335889E-02
curvature: -1.00 expect dE=-0.133E-01 dE for cont linesearch -0.167E-06
trial: gam= 0.93041 g(F)= 0.133E-01 g(S)= 0.000E+00 ort = 0.237E-03 (trialstep = 0.196E+00)
search vector abs. value= 0.303E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359645634341E+03 -0.91027E-03 -0.10021E+00 57720 0.324E+00 0.208E-01
DAV: 2 -0.359647019548E+03 -0.13852E-02 -0.18688E-02 64617 0.404E-01 0.138E-01
DAV: 3 -0.359646845809E+03 0.17374E-03 -0.42370E-04 69252 0.816E-02 0.663E-02
DAV: 4 -0.359646842652E+03 0.31573E-05 -0.20343E-04 68100 0.487E-02 0.159E-02
DAV: 5 -0.359646843570E+03 -0.91807E-06 -0.28014E-05 56409 0.205E-02
222 F= -.35964684E+03 E0= -.35965081E+03 d E =-.211694E-02
trial-energy change: -0.002117 1 .order -0.002103 -0.002651 -0.001555
step: 0.4737(harm= 0.4737) dis= 0.01923 next Energy= -359.647932 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359645509104E+03 0.13335E-02 -0.20164E+00 57720 0.460E+00 0.297E-01
DAV: 2 -0.359648362157E+03 -0.28531E-02 -0.37803E-02 64680 0.573E-01 0.196E-01
DAV: 3 -0.359648032077E+03 0.33008E-03 -0.84135E-04 69270 0.115E-01 0.939E-02
DAV: 4 -0.359648031862E+03 0.21571E-06 -0.39750E-04 67920 0.681E-02 0.224E-02
DAV: 5 -0.359648033583E+03 -0.17217E-05 -0.56847E-05 65202 0.286E-02
223 F= -.35964803E+03 E0= -.35965200E+03 d E =-.330696E-02
curvature: -5.29 expect dE=-0.528E-01 dE for cont linesearch -0.118E-05
trial: gam= 0.73129 g(F)= 0.997E-02 g(S)= 0.000E+00 ort = 0.260E-03 (trialstep = 0.251E+00)
search vector abs. value= 0.172E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359648783361E+03 -0.75150E-03 -0.90161E-01 57720 0.308E+00 0.201E-01
DAV: 2 -0.359650076654E+03 -0.12933E-02 -0.17244E-02 64446 0.390E-01 0.135E-01
DAV: 3 -0.359649923962E+03 0.15269E-03 -0.40837E-04 69045 0.808E-02 0.659E-02
DAV: 4 -0.359649921165E+03 0.27970E-05 -0.19024E-04 68118 0.471E-02 0.161E-02
DAV: 5 -0.359649921990E+03 -0.82480E-06 -0.26410E-05 56058 0.201E-02
224 F= -.35964992E+03 E0= -.35965388E+03 d E =-.188841E-02
trial-energy change: -0.001888 1 .order -0.001855 -0.002555 -0.001154
step: 0.4586(harm= 0.4586) dis= 0.01366 next Energy= -359.650364 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359649655153E+03 0.26601E-03 -0.61185E-01 57720 0.254E+00 0.166E-01
DAV: 2 -0.359650532637E+03 -0.87748E-03 -0.11712E-02 64464 0.322E-01 0.111E-01
DAV: 3 -0.359650428630E+03 0.10401E-03 -0.27724E-04 69072 0.666E-02 0.544E-02
DAV: 4 -0.359650426421E+03 0.22093E-05 -0.12976E-04 68154 0.390E-02 0.133E-02
DAV: 5 -0.359650426913E+03 -0.49179E-06 -0.17270E-05 45438 0.167E-02
225 F= -.35965043E+03 E0= -.35965439E+03 d E =-.239333E-02
curvature: -3.88 expect dE=-0.326E-01 dE for cont linesearch -0.235E-07
trial: gam= 0.87140 g(F)= 0.839E-02 g(S)= 0.000E+00 ort =-0.323E-04 (trialstep = 0.293E+00)
search vector abs. value= 0.139E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359650814374E+03 -0.38795E-03 -0.97420E-01 57720 0.322E+00 0.213E-01
DAV: 2 -0.359652253409E+03 -0.14390E-02 -0.19013E-02 64716 0.412E-01 0.141E-01
DAV: 3 -0.359652081442E+03 0.17197E-03 -0.45800E-04 69063 0.851E-02 0.693E-02
DAV: 4 -0.359652075389E+03 0.60536E-05 -0.20644E-04 68172 0.504E-02 0.174E-02
DAV: 5 -0.359652076368E+03 -0.97912E-06 -0.29624E-05 56895 0.209E-02
226 F= -.35965208E+03 E0= -.35965604E+03 d E =-.164946E-02
trial-energy change: -0.001649 1 .order -0.001611 -0.002449 -0.000773
step: 0.4280(harm= 0.4280) dis= 0.01105 next Energy= -359.652216 (dE=-0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359651995847E+03 0.79542E-04 -0.20738E-01 57726 0.149E+00 0.988E-02
DAV: 2 -0.359652307137E+03 -0.31129E-03 -0.40599E-03 64779 0.190E-01 0.649E-02
DAV: 3 -0.359652271923E+03 0.35214E-04 -0.95827E-05 69135 0.390E-02 0.321E-02
DAV: 4 -0.359652271034E+03 0.88946E-06 -0.43021E-05 64167 0.231E-02
227 F= -.35965227E+03 E0= -.35965623E+03 d E =-.184412E-02
curvature: -3.56 expect dE=-0.312E-01 dE for cont linesearch -0.442E-05
trial: gam= 1.03765 g(F)= 0.876E-02 g(S)= 0.000E+00 ort =-0.416E-03 (trialstep = 0.282E+00)
search vector abs. value= 0.158E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359652885460E+03 -0.61354E-03 -0.99038E-01 57720 0.324E+00 0.213E-01
DAV: 2 -0.359654285073E+03 -0.13996E-02 -0.18571E-02 64617 0.408E-01 0.140E-01
DAV: 3 -0.359654124205E+03 0.16087E-03 -0.44290E-04 69243 0.840E-02 0.674E-02
DAV: 4 -0.359654123882E+03 0.32306E-06 -0.19338E-04 67713 0.483E-02 0.165E-02
DAV: 5 -0.359654124812E+03 -0.92978E-06 -0.26108E-05 55032 0.196E-02
228 F= -.35965412E+03 E0= -.35965808E+03 d E =-.185378E-02
trial-energy change: -0.001854 1 .order -0.001757 -0.002350 -0.001164
step: 0.4392(harm= 0.5591) dis= 0.01170 next Energy= -359.654465 (dE=-0.219E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359654212419E+03 -0.88537E-04 -0.30616E-01 57720 0.180E+00 0.119E-01
DAV: 2 -0.359654650780E+03 -0.43836E-03 -0.57714E-03 64662 0.227E-01 0.776E-02
DAV: 3 -0.359654602449E+03 0.48331E-04 -0.13573E-04 69459 0.463E-02 0.374E-02
DAV: 4 -0.359654602787E+03 -0.33761E-06 -0.58859E-05 66507 0.267E-02
229 F= -.35965460E+03 E0= -.35965856E+03 d E =-.233175E-02
curvature: -4.30 expect dE=-0.243E-01 dE for cont linesearch -0.309E-04
trial: gam= 0.45855 g(F)= 0.565E-02 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.314E+00)
search vector abs. value= 0.398E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359655528418E+03 -0.92597E-03 -0.30729E-01 57726 0.182E+00 0.123E-01
DAV: 2 -0.359655967259E+03 -0.43884E-03 -0.60619E-03 66381 0.238E-01 0.828E-02
DAV: 3 -0.359655904353E+03 0.62906E-04 -0.20739E-04 69324 0.577E-02 0.413E-02
DAV: 4 -0.359655900856E+03 0.34972E-05 -0.71088E-05 65868 0.294E-02
230 F= -.35965590E+03 E0= -.35965986E+03 d E =-.129807E-02
trial-energy change: -0.001298 1 .order -0.001207 -0.001926 -0.000488
step: 0.3861(harm= 0.4201) dis= 0.00466 next Energy= -359.655958 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359655972172E+03 -0.67818E-04 -0.16493E-02 58026 0.422E-01 0.303E-02
DAV: 2 -0.359655997378E+03 -0.25207E-04 -0.32286E-04 66327 0.547E-02 0.199E-02
DAV: 3 -0.359655994600E+03 0.27787E-05 -0.89741E-06 39516 0.132E-02
231 F= -.35965599E+03 E0= -.35965995E+03 d E =-.139181E-02
curvature: -1.22 expect dE=-0.435E-02 dE for cont linesearch -0.177E-04
ZBRENT: increasing intervall
opt : 0.5311 next Energy= -359.655989 (dE=-0.139E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359655869434E+03 0.12794E-03 -0.65071E-02 57726 0.839E-01 0.576E-02
DAV: 2 -0.359655959596E+03 -0.90162E-04 -0.12534E-03 66615 0.108E-01 0.385E-02
DAV: 3 -0.359655946665E+03 0.12931E-04 -0.42315E-05 66036 0.261E-02 0.191E-02
DAV: 4 -0.359655946084E+03 0.58094E-06 -0.14678E-05 42063 0.138E-02
232 F= -.35965595E+03 E0= -.35965990E+03 d E =-.134330E-02
curvature: 0.39 expect dE= 0.316E-02 dE for cont linesearch 0.222E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4349 next Energy= -359.656013 (dE=-0.141E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359655982041E+03 -0.35376E-04 -0.28773E-02 57744 0.558E-01 0.370E-02
DAV: 2 -0.359656020694E+03 -0.38654E-04 -0.56727E-04 66399 0.729E-02 0.251E-02
DAV: 3 -0.359656013691E+03 0.70034E-05 -0.17963E-05 43950 0.178E-02
233 F= -.35965601E+03 E0= -.35965997E+03 d E =-.141090E-02
curvature: -0.33 expect dE=-0.160E-02 dE for cont linesearch -0.269E-10
trial: gam= 1.07435 g(F)= 0.487E-02 g(S)= 0.000E+00 ort =-0.180E-05 (trialstep = 0.265E+00)
search vector abs. value= 0.508E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359656652347E+03 -0.63165E-03 -0.27285E-01 57720 0.172E+00 0.112E-01
DAV: 2 -0.359657043665E+03 -0.39132E-03 -0.53118E-03 66201 0.222E-01 0.740E-02
DAV: 3 -0.359656995726E+03 0.47939E-04 -0.14556E-04 70161 0.466E-02 0.374E-02
DAV: 4 -0.359656991760E+03 0.39660E-05 -0.55459E-05 65409 0.269E-02
234 F= -.35965699E+03 E0= -.35966095E+03 d E =-.978069E-03
trial-energy change: -0.000978 1 .order -0.000940 -0.001289 -0.000591
step: 0.4891(harm= 0.4891) dis= 0.00629 next Energy= -359.657205 (dE=-0.119E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359657097063E+03 -0.10134E-03 -0.19636E-01 57726 0.146E+00 0.976E-02
DAV: 2 -0.359657379956E+03 -0.28289E-03 -0.37687E-03 66228 0.187E-01 0.641E-02
DAV: 3 -0.359657348112E+03 0.31844E-04 -0.10228E-04 70368 0.397E-02 0.324E-02
DAV: 4 -0.359657346391E+03 0.17207E-05 -0.40044E-05 62817 0.229E-02
235 F= -.35965735E+03 E0= -.35966130E+03 d E =-.133270E-02
curvature: -2.55 expect dE=-0.164E-01 dE for cont linesearch -0.611E-05
trial: gam= 0.98434 g(F)= 0.644E-02 g(S)= 0.000E+00 ort = 0.349E-03 (trialstep = 0.279E+00)
search vector abs. value= 0.563E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359658313233E+03 -0.96512E-03 -0.34245E-01 57720 0.192E+00 0.129E-01
DAV: 2 -0.359658780815E+03 -0.46758E-03 -0.65357E-03 66282 0.247E-01 0.842E-02
DAV: 3 -0.359658720456E+03 0.60359E-04 -0.19403E-04 69639 0.536E-02 0.424E-02
DAV: 4 -0.359658717003E+03 0.34528E-05 -0.75038E-05 65679 0.306E-02
236 F= -.35965872E+03 E0= -.35966267E+03 d E =-.137061E-02
trial-energy change: -0.001371 1 .order -0.001275 -0.001894 -0.000656
step: 0.3705(harm= 0.4269) dis= 0.00464 next Energy= -359.658828 (dE=-0.148E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359658860471E+03 -0.14002E-03 -0.37194E-02 57732 0.632E-01 0.438E-02
DAV: 2 -0.359658913766E+03 -0.53295E-04 -0.71272E-04 66282 0.812E-02 0.284E-02
DAV: 3 -0.359658907606E+03 0.61599E-05 -0.18521E-05 46695 0.181E-02
237 F= -.35965891E+03 E0= -.35966286E+03 d E =-.156121E-02
curvature: -1.51 expect dE=-0.427E-02 dE for cont linesearch -0.534E-04
ZBRENT: increasing intervall
opt : 0.5536 next Energy= -359.658993 (dE=-0.165E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359658735094E+03 0.17867E-03 -0.14617E-01 57726 0.125E+00 0.852E-02
DAV: 2 -0.359658928969E+03 -0.19387E-03 -0.27338E-03 66309 0.160E-01 0.555E-02
DAV: 3 -0.359658903916E+03 0.25053E-04 -0.82923E-05 70161 0.348E-02 0.278E-02
DAV: 4 -0.359658902655E+03 0.12610E-05 -0.30864E-05 52530 0.202E-02
238 F= -.35965890E+03 E0= -.35966286E+03 d E =-.155626E-02
curvature: -2.43 expect dE=-0.181E-01 dE for cont linesearch -0.120E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4544 next Energy= -359.658967 (dE=-0.162E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359658923088E+03 -0.19171E-04 -0.42937E-02 57726 0.680E-01 0.445E-02
DAV: 2 -0.359658978737E+03 -0.55649E-04 -0.82063E-04 66282 0.875E-02 0.295E-02
DAV: 3 -0.359658969851E+03 0.88861E-05 -0.23932E-05 50649 0.190E-02
239 F= -.35965897E+03 E0= -.35966292E+03 d E =-.162346E-02
curvature: -1.20 expect dE=-0.536E-02 dE for cont linesearch -0.840E-07
trial: gam= 0.86977 g(F)= 0.447E-02 g(S)= 0.000E+00 ort = 0.628E-04 (trialstep = 0.314E+00)
search vector abs. value= 0.472E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359659573703E+03 -0.59497E-03 -0.36792E-01 57720 0.198E+00 0.130E-01
DAV: 2 -0.359660080213E+03 -0.50651E-03 -0.70389E-03 66273 0.255E-01 0.855E-02
DAV: 3 -0.359660015680E+03 0.64532E-04 -0.19443E-04 69369 0.547E-02 0.437E-02
DAV: 4 -0.359660010834E+03 0.48463E-05 -0.84745E-05 65976 0.321E-02
240 F= -.35966001E+03 E0= -.35966396E+03 d E =-.104098E-02
trial-energy change: -0.001041 1 .order -0.000980 -0.001423 -0.000538
step: 0.4355(harm= 0.5049) dis= 0.00472 next Energy= -359.660118 (dE=-0.115E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359660140616E+03 -0.12494E-03 -0.55328E-02 57726 0.769E-01 0.529E-02
DAV: 2 -0.359660219831E+03 -0.79215E-04 -0.10506E-03 66291 0.984E-02 0.345E-02
DAV: 3 -0.359660211176E+03 0.86549E-05 -0.27090E-05 55203 0.220E-02
241 F= -.35966021E+03 E0= -.35966416E+03 d E =-.124133E-02
curvature: -2.28 expect dE=-0.830E-02 dE for cont linesearch -0.687E-04
ZBRENT: increasing intervall
opt : 0.6783 next Energy= -359.660374 (dE=-0.140E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359660014751E+03 0.20508E-03 -0.21777E-01 57720 0.153E+00 0.104E-01
DAV: 2 -0.359660304817E+03 -0.29007E-03 -0.40295E-03 66291 0.194E-01 0.674E-02
DAV: 3 -0.359660270453E+03 0.34364E-04 -0.11563E-04 70131 0.420E-02 0.345E-02
DAV: 4 -0.359660269198E+03 0.12548E-05 -0.51105E-05 63888 0.251E-02
242 F= -.35966027E+03 E0= -.35966422E+03 d E =-.129935E-02
curvature: -5.42 expect dE=-0.423E-01 dE for cont linesearch -0.119E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5663 next Energy= -359.660326 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359660249638E+03 0.20814E-04 -0.46169E-02 57726 0.703E-01 0.458E-02
DAV: 2 -0.359660308513E+03 -0.58875E-04 -0.86732E-04 66282 0.900E-02 0.301E-02
DAV: 3 -0.359660299726E+03 0.87870E-05 -0.24250E-05 51099 0.192E-02
243 F= -.35966030E+03 E0= -.35966425E+03 d E =-.132987E-02
curvature: -2.59 expect dE=-0.144E-01 dE for cont linesearch -0.115E-05
trial: gam= 1.10793 g(F)= 0.556E-02 g(S)= 0.000E+00 ort = 0.145E-03 (trialstep = 0.270E+00)
search vector abs. value= 0.638E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359660921897E+03 -0.61338E-03 -0.39679E-01 57720 0.206E+00 0.135E-01
DAV: 2 -0.359661503359E+03 -0.58146E-03 -0.78276E-03 67794 0.266E-01 0.866E-02
DAV: 3 -0.359661433723E+03 0.69636E-04 -0.20246E-04 69477 0.544E-02 0.435E-02
DAV: 4 -0.359661428911E+03 0.48119E-05 -0.82382E-05 66156 0.326E-02
244 F= -.35966143E+03 E0= -.35966538E+03 d E =-.112919E-02
trial-energy change: -0.001129 1 .order -0.001060 -0.001543 -0.000576
step: 0.3705(harm= 0.4303) dis= 0.00415 next Energy= -359.661540 (dE=-0.124E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359661566942E+03 -0.13322E-03 -0.56057E-02 57726 0.775E-01 0.533E-02
DAV: 2 -0.359661650711E+03 -0.83769E-04 -0.10911E-03 67821 0.992E-02 0.337E-02
DAV: 3 -0.359661641985E+03 0.87260E-05 -0.26222E-05 52044 0.210E-02
245 F= -.35966164E+03 E0= -.35966559E+03 d E =-.134226E-02
curvature: -2.07 expect dE=-0.768E-02 dE for cont linesearch -0.787E-04
ZBRENT: increasing intervall
opt : 0.5724 next Energy= -359.661840 (dE=-0.154E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359661444347E+03 0.20636E-03 -0.22051E-01 57720 0.154E+00 0.104E-01
DAV: 2 -0.359661757792E+03 -0.31345E-03 -0.42094E-03 67929 0.195E-01 0.661E-02
DAV: 3 -0.359661722651E+03 0.35142E-04 -0.11364E-04 69837 0.406E-02 0.329E-02
DAV: 4 -0.359661721557E+03 0.10935E-05 -0.45136E-05 63150 0.245E-02
246 F= -.35966172E+03 E0= -.35966567E+03 d E =-.142183E-02
curvature: -5.19 expect dE=-0.446E-01 dE for cont linesearch -0.106E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4870 next Energy= -359.661770 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359661697571E+03 0.25080E-04 -0.39313E-02 57720 0.650E-01 0.418E-02
DAV: 2 -0.359661751975E+03 -0.54405E-04 -0.76616E-04 67866 0.835E-02 0.272E-02
DAV: 3 -0.359661744412E+03 0.75629E-05 -0.19645E-05 45870 0.172E-02
247 F= -.35966174E+03 E0= -.35966570E+03 d E =-.144469E-02
curvature: -2.38 expect dE=-0.145E-01 dE for cont linesearch -0.136E-05
trial: gam= 1.11714 g(F)= 0.609E-02 g(S)= 0.000E+00 ort = 0.190E-03 (trialstep = 0.232E+00)
search vector abs. value= 0.861E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359662368021E+03 -0.61605E-03 -0.39335E-01 57720 0.206E+00 0.134E-01
DAV: 2 -0.359662928956E+03 -0.56094E-03 -0.75648E-03 66219 0.261E-01 0.887E-02
DAV: 3 -0.359662861935E+03 0.67021E-04 -0.19428E-04 69252 0.593E-02 0.464E-02
DAV: 4 -0.359662856780E+03 0.51548E-05 -0.10302E-04 66849 0.361E-02 0.119E-02
DAV: 5 -0.359662856991E+03 -0.21040E-06 -0.14780E-05 40200 0.161E-02
248 F= -.35966286E+03 E0= -.35966681E+03 d E =-.111258E-02
trial-energy change: -0.001113 1 .order -0.001095 -0.001461 -0.000730
step: 0.4636(harm= 0.4636) dis= 0.00614 next Energy= -359.663204 (dE=-0.146E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359662783465E+03 0.73316E-04 -0.39172E-01 57720 0.205E+00 0.136E-01
DAV: 2 -0.359663342225E+03 -0.55876E-03 -0.74522E-03 66264 0.259E-01 0.894E-02
DAV: 3 -0.359663279299E+03 0.62925E-04 -0.19189E-04 69549 0.593E-02 0.466E-02
DAV: 4 -0.359663276212E+03 0.30878E-05 -0.10209E-04 66507 0.359E-02 0.120E-02
DAV: 5 -0.359663276242E+03 -0.29928E-07 -0.14530E-05 40434 0.162E-02
249 F= -.35966328E+03 E0= -.35966723E+03 d E =-.153183E-02
curvature: -3.17 expect dE=-0.184E-01 dE for cont linesearch -0.101E-05
trial: gam= 0.95373 g(F)= 0.581E-02 g(S)= 0.000E+00 ort = 0.165E-03 (trialstep = 0.278E+00)
search vector abs. value= 0.845E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359663884125E+03 -0.60791E-03 -0.56839E-01 57720 0.247E+00 0.166E-01
DAV: 2 -0.359664655642E+03 -0.77152E-03 -0.10643E-02 68298 0.312E-01 0.105E-01
DAV: 3 -0.359664562627E+03 0.93015E-04 -0.27268E-04 69117 0.691E-02 0.543E-02
DAV: 4 -0.359664559327E+03 0.33001E-05 -0.14277E-04 68082 0.425E-02 0.144E-02
DAV: 5 -0.359664559330E+03 -0.28103E-08 -0.22437E-05 48381 0.200E-02
250 F= -.35966456E+03 E0= -.35966851E+03 d E =-.128309E-02
trial-energy change: -0.001283 1 .order -0.001248 -0.001659 -0.000837
step: 0.5618(harm= 0.5618) dis= 0.00814 next Energy= -359.664951 (dE=-0.168E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359664314616E+03 0.24471E-03 -0.59033E-01 57720 0.252E+00 0.169E-01
DAV: 2 -0.359665117107E+03 -0.80249E-03 -0.11049E-02 68262 0.318E-01 0.107E-01
DAV: 3 -0.359665021083E+03 0.96024E-04 -0.28347E-04 69153 0.703E-02 0.552E-02
DAV: 4 -0.359665018009E+03 0.30739E-05 -0.14659E-04 68037 0.430E-02 0.146E-02
DAV: 5 -0.359665018033E+03 -0.24185E-07 -0.23046E-05 48804 0.202E-02
251 F= -.35966502E+03 E0= -.35966897E+03 d E =-.174179E-02
curvature: -3.98 expect dE=-0.189E-01 dE for cont linesearch -0.176E-08
trial: gam= 0.86917 g(F)= 0.476E-02 g(S)= 0.000E+00 ort = 0.612E-05 (trialstep = 0.335E+00)
search vector abs. value= 0.686E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359665192836E+03 -0.17483E-03 -0.68323E-01 57720 0.271E+00 0.182E-01
DAV: 2 -0.359666139063E+03 -0.94623E-03 -0.12931E-02 67947 0.346E-01 0.115E-01
DAV: 3 -0.359666034288E+03 0.10478E-03 -0.37902E-04 70647 0.745E-02 0.591E-02
DAV: 4 -0.359666030511E+03 0.37774E-05 -0.14240E-04 67038 0.432E-02 0.162E-02
DAV: 5 -0.359666031694E+03 -0.11829E-05 -0.22503E-05 48084 0.187E-02
252 F= -.35966603E+03 E0= -.35966998E+03 d E =-.101366E-02
trial-energy change: -0.001014 1 .order -0.000979 -0.001595 -0.000364
step: 0.4341(harm= 0.4341) dis= 0.00571 next Energy= -359.666051 (dE=-0.103E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359666021278E+03 0.92327E-05 -0.59958E-02 57738 0.803E-01 0.546E-02
DAV: 2 -0.359666106932E+03 -0.85654E-04 -0.11392E-03 67884 0.102E-01 0.342E-02
DAV: 3 -0.359666098286E+03 0.86464E-05 -0.30454E-05 54816 0.219E-02
253 F= -.35966610E+03 E0= -.35967005E+03 d E =-.108025E-02
curvature: -3.13 expect dE=-0.116E-01 dE for cont linesearch -0.774E-06
trial: gam= 0.75150 g(F)= 0.372E-02 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.355E+00)
search vector abs. value= 0.427E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359666430251E+03 -0.32332E-03 -0.45403E-01 57720 0.221E+00 0.150E-01
DAV: 2 -0.359667025527E+03 -0.59528E-03 -0.85542E-03 66300 0.282E-01 0.991E-02
DAV: 3 -0.359666950300E+03 0.75227E-04 -0.26621E-04 70638 0.647E-02 0.522E-02
DAV: 4 -0.359666945163E+03 0.51364E-05 -0.12020E-04 65274 0.378E-02 0.142E-02
DAV: 5 -0.359666944985E+03 0.17780E-06 -0.19206E-05 48039 0.192E-02
254 F= -.35966694E+03 E0= -.35967089E+03 d E =-.846700E-03
trial-energy change: -0.000847 1 .order -0.000833 -0.001355 -0.000311
step: 0.4603(harm= 0.4603) dis= 0.00476 next Energy= -359.666977 (dE=-0.879E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359666948781E+03 -0.36181E-05 -0.40383E-02 57744 0.659E-01 0.452E-02
DAV: 2 -0.359667004428E+03 -0.55647E-04 -0.76848E-04 66300 0.841E-02 0.296E-02
DAV: 3 -0.359666998035E+03 0.63936E-05 -0.21534E-05 52260 0.191E-02
255 F= -.35966700E+03 E0= -.35967095E+03 d E =-.899749E-03
curvature: -2.57 expect dE=-0.918E-02 dE for cont linesearch -0.473E-06
trial: gam= 0.96410 g(F)= 0.357E-02 g(S)= 0.000E+00 ort = 0.886E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.434E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359667272938E+03 -0.26851E-03 -0.50591E-01 57720 0.233E+00 0.155E-01
DAV: 2 -0.359667921915E+03 -0.64898E-03 -0.91029E-03 68352 0.288E-01 0.993E-02
DAV: 3 -0.359667843378E+03 0.78537E-04 -0.26687E-04 70539 0.623E-02 0.492E-02
DAV: 4 -0.359667841467E+03 0.19118E-05 -0.10051E-04 67605 0.353E-02 0.131E-02
DAV: 5 -0.359667841637E+03 -0.17012E-06 -0.14810E-05 41964 0.159E-02
256 F= -.35966784E+03 E0= -.35967179E+03 d E =-.843602E-03
trial-energy change: -0.000844 1 .order -0.000821 -0.001352 -0.000290
step: 0.4706(harm= 0.4706) dis= 0.00486 next Energy= -359.667859 (dE=-0.861E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359667845786E+03 -0.43194E-05 -0.38091E-02 57726 0.639E-01 0.426E-02
DAV: 2 -0.359667896791E+03 -0.51006E-04 -0.69330E-04 68172 0.792E-02 0.272E-02
DAV: 3 -0.359667890966E+03 0.58254E-05 -0.17712E-05 47247 0.170E-02
257 F= -.35966789E+03 E0= -.35967184E+03 d E =-.892931E-03
curvature: -2.79 expect dE=-0.911E-02 dE for cont linesearch -0.913E-06
trial: gam= 0.89631 g(F)= 0.327E-02 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.390E+00)
search vector abs. value= 0.383E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359668238655E+03 -0.34186E-03 -0.48955E-01 57720 0.229E+00 0.150E-01
DAV: 2 -0.359668824841E+03 -0.58619E-03 -0.83806E-03 66912 0.278E-01 0.974E-02
DAV: 3 -0.359668742958E+03 0.81883E-04 -0.25879E-04 70782 0.648E-02 0.468E-02
DAV: 4 -0.359668742792E+03 0.16615E-06 -0.11092E-04 67965 0.358E-02 0.130E-02
DAV: 5 -0.359668742200E+03 0.59194E-06 -0.14344E-05 40542 0.161E-02
258 F= -.35966874E+03 E0= -.35967269E+03 d E =-.851234E-03
trial-energy change: -0.000851 1 .order -0.000835 -0.001314 -0.000357
step: 0.5349(harm= 0.5349) dis= 0.00478 next Energy= -359.668793 (dE=-0.902E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359668750284E+03 -0.74919E-05 -0.68277E-02 57720 0.854E-01 0.563E-02
DAV: 2 -0.359668835216E+03 -0.84932E-04 -0.11856E-03 66849 0.104E-01 0.364E-02
DAV: 3 -0.359668823751E+03 0.11465E-04 -0.34534E-05 58848 0.244E-02 0.174E-02
DAV: 4 -0.359668823854E+03 -0.10298E-06 -0.16101E-05 40218 0.141E-02
259 F= -.35966882E+03 E0= -.35967277E+03 d E =-.932888E-03
curvature: -3.04 expect dE=-0.827E-02 dE for cont linesearch -0.464E-09
trial: gam= 0.83005 g(F)= 0.272E-02 g(S)= 0.000E+00 ort =-0.242E-05 (trialstep = 0.419E+00)
search vector abs. value= 0.291E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359669040054E+03 -0.21630E-03 -0.42648E-01 57720 0.214E+00 0.143E-01
DAV: 2 -0.359669605244E+03 -0.56519E-03 -0.79380E-03 65913 0.271E-01 0.927E-02
DAV: 3 -0.359669537282E+03 0.67962E-04 -0.24594E-04 70539 0.619E-02 0.474E-02
DAV: 4 -0.359669532860E+03 0.44219E-05 -0.94485E-05 68226 0.334E-02
260 F= -.35966953E+03 E0= -.35967348E+03 d E =-.709006E-03
trial-energy change: -0.000709 1 .order -0.000633 -0.001138 -0.000128
step: 0.4544(harm= 0.4719) dis= 0.00348 next Energy= -359.669538 (dE=-0.715E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359669545674E+03 -0.83917E-05 -0.32069E-03 58302 0.186E-01 0.151E-02
DAV: 2 -0.359669550977E+03 -0.53032E-05 -0.62935E-05 62133 0.239E-02
261 F= -.35966955E+03 E0= -.35967350E+03 d E =-.727123E-03
curvature: -2.26 expect dE=-0.641E-02 dE for cont linesearch -0.914E-05
trial: gam= 0.93880 g(F)= 0.284E-02 g(S)= 0.000E+00 ort = 0.343E-03 (trialstep = 0.425E+00)
search vector abs. value= 0.292E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359669756533E+03 -0.21086E-03 -0.44768E-01 57720 0.220E+00 0.150E-01
DAV: 2 -0.359670354113E+03 -0.59758E-03 -0.84298E-03 66435 0.280E-01 0.955E-02
DAV: 3 -0.359670284309E+03 0.69803E-04 -0.30571E-04 69153 0.625E-02 0.455E-02
DAV: 4 -0.359670282806E+03 0.15035E-05 -0.76646E-05 67983 0.326E-02
262 F= -.35967028E+03 E0= -.35967423E+03 d E =-.731829E-03
trial-energy change: -0.000732 1 .order -0.000660 -0.001345 0.000026
step: 0.4194(harm= 0.4175) dis= 0.00343 next Energy= -359.670283 (dE=-0.732E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359670282692E+03 0.16178E-05 -0.89229E-05 60432 0.323E-02 0.510E-03
DAV: 2 -0.359670282599E+03 0.92647E-07 -0.31738E-06 33720 0.607E-03
263 F= -.35967028E+03 E0= -.35967423E+03 d E =-.731622E-03
curvature: -1.82 expect dE=-0.374E-02 dE for cont linesearch -0.360E-05
trial: gam= 0.84788 g(F)= 0.206E-02 g(S)= 0.000E+00 ort = 0.240E-03 (trialstep = 0.424E+00)
search vector abs. value= 0.234E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359670617512E+03 -0.33482E-03 -0.34280E-01 57720 0.193E+00 0.128E-01
DAV: 2 -0.359671062548E+03 -0.44504E-03 -0.62200E-03 66408 0.240E-01 0.807E-02
DAV: 3 -0.359671016420E+03 0.46129E-04 -0.17601E-04 68901 0.505E-02 0.407E-02
DAV: 4 -0.359671015810E+03 0.60927E-06 -0.69039E-05 67092 0.292E-02
264 F= -.35967102E+03 E0= -.35967497E+03 d E =-.733211E-03
trial-energy change: -0.000733 1 .order -0.000671 -0.000960 -0.000383
step: 0.5743(harm= 0.7056) dis= 0.00439 next Energy= -359.671086 (dE=-0.804E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359671109255E+03 -0.92836E-04 -0.43363E-02 57744 0.685E-01 0.473E-02
DAV: 2 -0.359671169081E+03 -0.59826E-04 -0.79420E-04 66498 0.854E-02 0.296E-02
DAV: 3 -0.359671163978E+03 0.51027E-05 -0.19443E-05 47157 0.186E-02
265 F= -.35967116E+03 E0= -.35967511E+03 d E =-.881379E-03
curvature: -2.86 expect dE=-0.551E-02 dE for cont linesearch -0.769E-04
ZBRENT: increasing intervall
opt : 0.8745 next Energy= -359.671370 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359671089900E+03 0.79181E-04 -0.17050E-01 57720 0.136E+00 0.920E-02
DAV: 2 -0.359671307043E+03 -0.21714E-03 -0.30338E-03 66534 0.168E-01 0.576E-02
DAV: 3 -0.359671286312E+03 0.20731E-04 -0.87270E-05 69099 0.356E-02 0.292E-02
DAV: 4 -0.359671286551E+03 -0.23913E-06 -0.33390E-05 58065 0.208E-02
266 F= -.35967129E+03 E0= -.35967524E+03 d E =-.100395E-02
curvature: -7.65 expect dE=-0.304E-01 dE for cont linesearch -0.805E-05
trial: gam= 1.95231 g(F)= 0.397E-02 g(S)= 0.000E+00 ort =-0.157E-03 (trialstep = 0.130E+00)
search vector abs. value= 0.927E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359671594100E+03 -0.30779E-03 -0.12834E-01 57720 0.118E+00 0.779E-02
DAV: 2 -0.359671767308E+03 -0.17321E-03 -0.23070E-03 65202 0.145E-01 0.493E-02
DAV: 3 -0.359671751044E+03 0.16264E-04 -0.59023E-05 69675 0.316E-02 0.245E-02
DAV: 4 -0.359671751300E+03 -0.25605E-06 -0.24076E-05 49758 0.179E-02
267 F= -.35967175E+03 E0= -.35967570E+03 d E =-.464749E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000465 1 .order -0.000426 -0.000477 -0.000376
step: 0.5202(harm= 0.6183) dis= 0.00748 next Energy= -359.672419 (dE=-0.113E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359671093185E+03 0.65786E-03 -0.11516E+00 57720 0.353E+00 0.231E-01
DAV: 2 -0.359672626500E+03 -0.15333E-02 -0.20685E-02 65157 0.433E-01 0.147E-01
DAV: 3 -0.359672468131E+03 0.15837E-03 -0.53302E-04 69459 0.935E-02 0.723E-02
DAV: 4 -0.359672468386E+03 -0.25524E-06 -0.23317E-04 68649 0.535E-02 0.178E-02
DAV: 5 -0.359672468361E+03 0.24924E-07 -0.38926E-05 58173 0.242E-02
268 F= -.35967247E+03 E0= -.35967642E+03 d E =-.118181E-02
curvature: -7.50 expect dE=-0.290E-01 dE for cont linesearch -0.181E-04
trial: gam= 0.73210 g(F)= 0.387E-02 g(S)= 0.000E+00 ort = 0.473E-03 (trialstep = 0.208E+00)
search vector abs. value= 0.542E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359672873119E+03 -0.40473E-03 -0.20039E-01 57720 0.148E+00 0.978E-02
DAV: 2 -0.359673162421E+03 -0.28930E-03 -0.38053E-03 66192 0.186E-01 0.615E-02
DAV: 3 -0.359673136460E+03 0.25961E-04 -0.10344E-04 70107 0.390E-02 0.304E-02
DAV: 4 -0.359673136228E+03 0.23223E-06 -0.37279E-05 59964 0.225E-02
269 F= -.35967314E+03 E0= -.35967708E+03 d E =-.667866E-03
trial-energy change: -0.000668 1 .order -0.000633 -0.000878 -0.000388
step: 0.3729(harm= 0.3729) dis= 0.00389 next Energy= -359.673255 (dE=-0.787E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359673194960E+03 -0.58500E-04 -0.12638E-01 57726 0.117E+00 0.782E-02
DAV: 2 -0.359673376424E+03 -0.18146E-03 -0.23940E-03 66237 0.148E-01 0.491E-02
DAV: 3 -0.359673359837E+03 0.16587E-04 -0.64839E-05 70305 0.314E-02 0.245E-02
DAV: 4 -0.359673359525E+03 0.31259E-06 -0.22766E-05 46221 0.180E-02
270 F= -.35967336E+03 E0= -.35967731E+03 d E =-.891163E-03
curvature: -2.40 expect dE=-0.501E-02 dE for cont linesearch -0.531E-05
trial: gam= 0.55656 g(F)= 0.209E-02 g(S)= 0.000E+00 ort = 0.347E-03 (trialstep = 0.241E+00)
search vector abs. value= 0.193E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359673675558E+03 -0.31572E-03 -0.95290E-02 57723 0.102E+00 0.694E-02
DAV: 2 -0.359673819706E+03 -0.14415E-03 -0.19034E-03 66759 0.132E-01 0.444E-02
DAV: 3 -0.359673806307E+03 0.13400E-04 -0.48917E-05 65397 0.299E-02 0.249E-02
DAV: 4 -0.359673805363E+03 0.94373E-06 -0.28420E-05 53151 0.192E-02
271 F= -.35967381E+03 E0= -.35967775E+03 d E =-.445839E-03
trial-energy change: -0.000446 1 .order -0.000420 -0.000551 -0.000290
step: 0.5100(harm= 0.5100) dis= 0.00291 next Energy= -359.673942 (dE=-0.582E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359673836735E+03 -0.30428E-04 -0.11859E-01 57726 0.114E+00 0.776E-02
DAV: 2 -0.359674016723E+03 -0.17999E-03 -0.23738E-03 66786 0.147E-01 0.498E-02
DAV: 3 -0.359673999948E+03 0.16775E-04 -0.61499E-05 70386 0.334E-02 0.280E-02
DAV: 4 -0.359673998652E+03 0.12965E-05 -0.36005E-05 61674 0.214E-02
272 F= -.35967400E+03 E0= -.35967795E+03 d E =-.639127E-03
curvature: -2.15 expect dE=-0.526E-02 dE for cont linesearch -0.372E-07
trial: gam= 1.28802 g(F)= 0.244E-02 g(S)= 0.000E+00 ort =-0.183E-04 (trialstep = 0.165E+00)
search vector abs. value= 0.344E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359674253976E+03 -0.25403E-03 -0.82756E-02 57720 0.953E-01 0.653E-02
DAV: 2 -0.359674376817E+03 -0.12284E-03 -0.16224E-03 66318 0.122E-01 0.395E-02
DAV: 3 -0.359674368105E+03 0.87120E-05 -0.41583E-05 63087 0.258E-02
273 F= -.35967437E+03 E0= -.35967832E+03 d E =-.369453E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000369 1 .order -0.000354 -0.000400 -0.000307
step: 0.6613(harm= 0.7133) dis= 0.00481 next Energy= -359.674862 (dE=-0.863E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359673778285E+03 0.59853E-03 -0.73964E-01 57720 0.285E+00 0.195E-01
DAV: 2 -0.359674838401E+03 -0.10601E-02 -0.14235E-02 66345 0.361E-01 0.118E-01
DAV: 3 -0.359674759950E+03 0.78451E-04 -0.39125E-04 69180 0.763E-02 0.637E-02
DAV: 4 -0.359674760888E+03 -0.93840E-06 -0.17150E-04 65346 0.497E-02 0.176E-02
DAV: 5 -0.359674759986E+03 0.90236E-06 -0.27302E-05 52395 0.223E-02
274 F= -.35967476E+03 E0= -.35967871E+03 d E =-.761334E-03
curvature: -5.02 expect dE=-0.166E-01 dE for cont linesearch -0.210E-04
trial: gam= 1.37681 g(F)= 0.331E-02 g(S)= 0.000E+00 ort =-0.379E-03 (trialstep = 0.135E+00)
search vector abs. value= 0.674E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359674944664E+03 -0.18378E-03 -0.11060E-01 57726 0.110E+00 0.745E-02
DAV: 2 -0.359675112528E+03 -0.16786E-03 -0.21757E-03 65859 0.140E-01 0.451E-02
DAV: 3 -0.359675101548E+03 0.10980E-04 -0.49300E-05 66291 0.289E-02 0.249E-02
DAV: 4 -0.359675101794E+03 -0.24588E-06 -0.23796E-05 48624 0.185E-02
275 F= -.35967510E+03 E0= -.35967905E+03 d E =-.341808E-03
trial-energy change: -0.000342 1 .order -0.000318 -0.000376 -0.000260
step: 0.4363(harm= 0.4363) dis= 0.00438 next Energy= -359.675368 (dE=-0.608E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359674748662E+03 0.35289E-03 -0.55255E-01 57720 0.246E+00 0.166E-01
DAV: 2 -0.359675574314E+03 -0.82565E-03 -0.10872E-02 65823 0.313E-01 0.101E-01
DAV: 3 -0.359675514269E+03 0.60045E-04 -0.25948E-04 69468 0.656E-02 0.559E-02
DAV: 4 -0.359675513364E+03 0.90443E-06 -0.12636E-04 65706 0.417E-02 0.151E-02
DAV: 5 -0.359675513373E+03 -0.88839E-08 -0.22180E-05 50172 0.200E-02
276 F= -.35967551E+03 E0= -.35967946E+03 d E =-.753388E-03
curvature: -5.27 expect dE=-0.142E-01 dE for cont linesearch -0.200E-04
trial: gam= 0.34900 g(F)= 0.269E-02 g(S)= 0.000E+00 ort = 0.505E-03 (trialstep = 0.195E+00)
search vector abs. value= 0.113E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359675910680E+03 -0.39732E-03 -0.44116E-02 57726 0.702E-01 0.464E-02
DAV: 2 -0.359675981626E+03 -0.70947E-04 -0.91361E-04 67848 0.908E-02 0.298E-02
DAV: 3 -0.359675974798E+03 0.68285E-05 -0.23906E-05 53925 0.211E-02
277 F= -.35967597E+03 E0= -.35967993E+03 d E =-.461424E-03
trial-energy change: -0.000461 1 .order -0.000459 -0.000560 -0.000358
step: 0.5423(harm= 0.5423) dis= 0.00204 next Energy= -359.676291 (dE=-0.778E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359676098763E+03 -0.11714E-03 -0.13858E-01 57720 0.124E+00 0.833E-02
DAV: 2 -0.359676310315E+03 -0.21155E-03 -0.27977E-03 67929 0.159E-01 0.538E-02
DAV: 3 -0.359676288269E+03 0.22047E-04 -0.79856E-05 70395 0.372E-02 0.301E-02
DAV: 4 -0.359676286254E+03 0.20144E-05 -0.39369E-05 60270 0.231E-02
278 F= -.35967629E+03 E0= -.35968024E+03 d E =-.772881E-03
curvature: -1.06 expect dE=-0.313E-02 dE for cont linesearch -0.261E-05
trial: gam= 1.25430 g(F)= 0.294E-02 g(S)= 0.000E+00 ort =-0.166E-03 (trialstep = 0.147E+00)
search vector abs. value= 0.202E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359676568351E+03 -0.28008E-03 -0.47766E-02 57750 0.723E-01 0.475E-02
DAV: 2 -0.359676644386E+03 -0.76034E-04 -0.95995E-04 69180 0.910E-02 0.293E-02
DAV: 3 -0.359676638694E+03 0.56914E-05 -0.21355E-05 51810 0.185E-02
279 F= -.35967664E+03 E0= -.35968059E+03 d E =-.352440E-03
trial-energy change: -0.000352 1 .order -0.000341 -0.000402 -0.000280
step: 0.4858(harm= 0.4858) dis= 0.00243 next Energy= -359.676950 (dE=-0.664E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359676547962E+03 0.96424E-04 -0.25047E-01 57720 0.166E+00 0.108E-01
DAV: 2 -0.359676933922E+03 -0.38596E-03 -0.49485E-03 69171 0.207E-01 0.673E-02
DAV: 3 -0.359676903360E+03 0.30562E-04 -0.12455E-04 69558 0.416E-02 0.368E-02
DAV: 4 -0.359676901245E+03 0.21153E-05 -0.49001E-05 63510 0.274E-02
280 F= -.35967690E+03 E0= -.35968085E+03 d E =-.614990E-03
curvature: -1.80 expect dE=-0.497E-02 dE for cont linesearch -0.298E-04
ZBRENT: interpolating
opt : 0.4068 next Energy= -359.676924 (dE=-0.638E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359676890534E+03 0.12825E-04 -0.13548E-02 57780 0.386E-01 0.232E-02
DAV: 2 -0.359676910811E+03 -0.20277E-04 -0.27341E-04 68271 0.488E-02 0.155E-02
DAV: 3 -0.359676908525E+03 0.22866E-05 -0.64719E-06 34161 0.972E-03
281 F= -.35967691E+03 E0= -.35968086E+03 d E =-.622270E-03
curvature: -1.38 expect dE=-0.279E-02 dE for cont linesearch -0.199E-05
trial: gam= 0.51963 g(F)= 0.202E-02 g(S)= 0.000E+00 ort = 0.171E-03 (trialstep = 0.199E+00)
search vector abs. value= 0.766E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359677188643E+03 -0.27783E-03 -0.32767E-02 57738 0.602E-01 0.402E-02
DAV: 2 -0.359677242306E+03 -0.53664E-04 -0.74227E-04 66651 0.829E-02 0.259E-02
DAV: 3 -0.359677236151E+03 0.61551E-05 -0.18691E-05 46869 0.178E-02
282 F= -.35967724E+03 E0= -.35968119E+03 d E =-.327627E-03
trial-energy change: -0.000328 1 .order -0.000331 -0.000421 -0.000242
step: 0.4689(harm= 0.4689) dis= 0.00154 next Energy= -359.677404 (dE=-0.495E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359677305557E+03 -0.63251E-04 -0.59134E-02 57720 0.809E-01 0.576E-02
DAV: 2 -0.359677392457E+03 -0.86900E-04 -0.12610E-03 67479 0.109E-01 0.362E-02
DAV: 3 -0.359677383116E+03 0.93414E-05 -0.38052E-05 61368 0.240E-02
283 F= -.35967738E+03 E0= -.35968133E+03 d E =-.474591E-03
curvature: -0.85 expect dE=-0.129E-02 dE for cont linesearch -0.317E-06
trial: gam= 0.85149 g(F)= 0.152E-02 g(S)= 0.000E+00 ort =-0.534E-04 (trialstep = 0.253E+00)
search vector abs. value= 0.699E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359677633779E+03 -0.24132E-03 -0.48006E-02 57732 0.723E-01 0.508E-02
DAV: 2 -0.359677705373E+03 -0.71595E-04 -0.95995E-04 66300 0.932E-02 0.300E-02
DAV: 3 -0.359677701823E+03 0.35503E-05 -0.26326E-05 52548 0.197E-02
284 F= -.35967770E+03 E0= -.35968165E+03 d E =-.318707E-03
trial-energy change: -0.000319 1 .order -0.000319 -0.000373 -0.000265
step: 0.8691(harm= 0.8691) dis= 0.00313 next Energy= -359.678024 (dE=-0.641E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359677588570E+03 0.11680E-03 -0.28580E-01 57720 0.176E+00 0.119E-01
DAV: 2 -0.359678038108E+03 -0.44954E-03 -0.58141E-03 66300 0.228E-01 0.706E-02
DAV: 3 -0.359678012249E+03 0.25858E-04 -0.14910E-04 70665 0.465E-02 0.400E-02
DAV: 4 -0.359678013821E+03 -0.15715E-05 -0.70659E-05 64275 0.315E-02
285 F= -.35967801E+03 E0= -.35968197E+03 d E =-.630705E-03
curvature: -2.06 expect dE=-0.556E-02 dE for cont linesearch -0.147E-04
trial: gam= 1.66841 g(F)= 0.270E-02 g(S)= 0.000E+00 ort =-0.224E-03 (trialstep = 0.123E+00)
search vector abs. value= 0.214E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359678250377E+03 -0.23813E-03 -0.36017E-02 57762 0.625E-01 0.415E-02
DAV: 2 -0.359678309440E+03 -0.59064E-04 -0.72921E-04 66300 0.793E-02 0.249E-02
DAV: 3 -0.359678306277E+03 0.31638E-05 -0.14427E-05 44682 0.168E-02
286 F= -.35967831E+03 E0= -.35968226E+03 d E =-.292456E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000292 1 .order -0.000273 -0.000286 -0.000260
step: 0.4913(harm= 1.3593) dis= 0.00312 next Energy= -359.679597 (dE=-0.158E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359678324067E+03 -0.14627E-04 -0.31974E-01 57720 0.187E+00 0.119E-01
DAV: 2 -0.359678829570E+03 -0.50550E-03 -0.63326E-03 66300 0.234E-01 0.725E-02
DAV: 3 -0.359678797970E+03 0.31600E-04 -0.14283E-04 69630 0.469E-02 0.397E-02
DAV: 4 -0.359678798258E+03 -0.28754E-06 -0.65658E-05 66264 0.307E-02
287 F= -.35967880E+03 E0= -.35968275E+03 d E =-.784437E-03
curvature: -3.17 expect dE=-0.650E-02 dE for cont linesearch -0.609E-05
trial: gam= 0.54609 g(F)= 0.205E-02 g(S)= 0.000E+00 ort = 0.203E-03 (trialstep = 0.197E+00)
search vector abs. value= 0.866E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359679114858E+03 -0.31689E-03 -0.36114E-02 57798 0.631E-01 0.424E-02
DAV: 2 -0.359679178880E+03 -0.64023E-04 -0.79496E-04 66300 0.832E-02 0.271E-02
DAV: 3 -0.359679173651E+03 0.52297E-05 -0.20748E-05 47085 0.193E-02
288 F= -.35967917E+03 E0= -.35968313E+03 d E =-.375393E-03
trial-energy change: -0.000375 1 .order -0.000357 -0.000425 -0.000289
step: 0.6150(harm= 0.6150) dis= 0.00206 next Energy= -359.679463 (dE=-0.665E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359679156409E+03 0.22471E-04 -0.16117E-01 57726 0.133E+00 0.884E-02
DAV: 2 -0.359679430467E+03 -0.27406E-03 -0.34537E-03 66399 0.174E-01 0.569E-02
DAV: 3 -0.359679406811E+03 0.23656E-04 -0.95179E-05 70224 0.383E-02 0.318E-02
DAV: 4 -0.359679403835E+03 0.29756E-05 -0.40485E-05 60855 0.232E-02
289 F= -.35967940E+03 E0= -.35968336E+03 d E =-.605578E-03
curvature: -1.23 expect dE=-0.356E-02 dE for cont linesearch -0.318E-04
ZBRENT: interpolating
opt : 0.5132 next Energy= -359.679428 (dE=-0.630E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359679405498E+03 0.13127E-05 -0.95239E-03 57822 0.324E-01 0.197E-02
DAV: 2 -0.359679421180E+03 -0.15682E-04 -0.20780E-04 65976 0.428E-02 0.134E-02
DAV: 3 -0.359679419397E+03 0.17833E-05 -0.49382E-06 31461 0.902E-03
290 F= -.35967942E+03 E0= -.35968337E+03 d E =-.621139E-03
curvature: -0.93 expect dE=-0.173E-02 dE for cont linesearch -0.598E-06
trial: gam= 1.11267 g(F)= 0.186E-02 g(S)= 0.000E+00 ort = 0.745E-04 (trialstep = 0.177E+00)
search vector abs. value= 0.127E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359679611069E+03 -0.18989E-03 -0.44722E-02 57732 0.699E-01 0.441E-02
DAV: 2 -0.359679693472E+03 -0.82404E-04 -0.10141E-03 65310 0.935E-02 0.278E-02
DAV: 3 -0.359679687830E+03 0.56426E-05 -0.23600E-05 50379 0.186E-02
291 F= -.35967969E+03 E0= -.35968364E+03 d E =-.268433E-03
trial-energy change: -0.000268 1 .order -0.000270 -0.000343 -0.000197
step: 0.4144(harm= 0.4144) dis= 0.00210 next Energy= -359.679822 (dE=-0.403E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359679693195E+03 0.27779E-06 -0.80184E-02 57726 0.936E-01 0.629E-02
DAV: 2 -0.359679831148E+03 -0.13795E-03 -0.17328E-03 65985 0.122E-01 0.390E-02
DAV: 3 -0.359679822368E+03 0.87804E-05 -0.46377E-05 63987 0.251E-02
292 F= -.35967982E+03 E0= -.35968378E+03 d E =-.402971E-03
curvature: -1.36 expect dE=-0.243E-02 dE for cont linesearch -0.470E-11
trial: gam= 0.84836 g(F)= 0.179E-02 g(S)= 0.000E+00 ort =-0.210E-06 (trialstep = 0.224E+00)
search vector abs. value= 0.110E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359680080268E+03 -0.24912E-03 -0.60703E-02 57726 0.815E-01 0.560E-02
DAV: 2 -0.359680174678E+03 -0.94411E-04 -0.12411E-03 66282 0.106E-01 0.336E-02
DAV: 3 -0.359680169875E+03 0.48034E-05 -0.32312E-05 56364 0.216E-02
293 F= -.35968017E+03 E0= -.35968413E+03 d E =-.347507E-03
trial-energy change: -0.000348 1 .order -0.000342 -0.000401 -0.000283
step: 0.7615(harm= 0.7615) dis= 0.00315 next Energy= -359.680504 (dE=-0.682E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359679938950E+03 0.23573E-03 -0.35087E-01 57720 0.196E+00 0.130E-01
DAV: 2 -0.359680511834E+03 -0.57288E-03 -0.73393E-03 66273 0.256E-01 0.784E-02
DAV: 3 -0.359680480049E+03 0.31785E-04 -0.18488E-04 70125 0.509E-02 0.452E-02
DAV: 4 -0.359680480924E+03 -0.87515E-06 -0.85905E-05 64023 0.354E-02
294 F= -.35968048E+03 E0= -.35968444E+03 d E =-.658556E-03
curvature: -2.33 expect dE=-0.700E-02 dE for cont linesearch -0.306E-04
ZBRENT: interpolating
opt : 0.6375 next Energy= -359.680504 (dE=-0.682E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359680448487E+03 0.31561E-04 -0.18529E-02 57750 0.452E-01 0.269E-02
DAV: 2 -0.359680478602E+03 -0.30114E-04 -0.39269E-04 65661 0.591E-02 0.173E-02
DAV: 3 -0.359680476033E+03 0.25692E-05 -0.89552E-06 33864 0.115E-02
295 F= -.35968048E+03 E0= -.35968443E+03 d E =-.653665E-03
curvature: -1.79 expect dE=-0.385E-02 dE for cont linesearch -0.706E-05
trial: gam= 1.10555 g(F)= 0.214E-02 g(S)= 0.000E+00 ort = 0.208E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.160E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359680747854E+03 -0.26925E-03 -0.81085E-02 57726 0.947E-01 0.590E-02
DAV: 2 -0.359680895089E+03 -0.14724E-03 -0.17872E-03 66021 0.125E-01 0.364E-02
DAV: 3 -0.359680886463E+03 0.86255E-05 -0.36297E-05 62529 0.237E-02
296 F= -.35968089E+03 E0= -.35968484E+03 d E =-.410431E-03
trial-energy change: -0.000410 1 .order -0.000411 -0.000499 -0.000323
step: 0.5960(harm= 0.5960) dis= 0.00283 next Energy= -359.681184 (dE=-0.708E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359680759113E+03 0.13598E-03 -0.27047E-01 57720 0.173E+00 0.114E-01
DAV: 2 -0.359681216708E+03 -0.45759E-03 -0.56920E-03 66282 0.223E-01 0.692E-02
DAV: 3 -0.359681191585E+03 0.25123E-04 -0.13362E-04 70863 0.442E-02 0.397E-02
DAV: 4 -0.359681191353E+03 0.23211E-06 -0.61358E-05 63942 0.312E-02
297 F= -.35968119E+03 E0= -.35968515E+03 d E =-.715320E-03
curvature: -2.01 expect dE=-0.577E-02 dE for cont linesearch -0.608E-05
trial: gam= 1.50139 g(F)= 0.287E-02 g(S)= 0.000E+00 ort =-0.220E-03 (trialstep = 0.120E+00)
search vector abs. value= 0.383E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359681393763E+03 -0.20218E-03 -0.62433E-02 57735 0.828E-01 0.536E-02
DAV: 2 -0.359681503937E+03 -0.11017E-03 -0.13201E-03 65985 0.106E-01 0.328E-02
DAV: 3 -0.359681497953E+03 0.59833E-05 -0.25353E-05 55029 0.217E-02
298 F= -.35968150E+03 E0= -.35968545E+03 d E =-.306600E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000307 1 .order -0.000283 -0.000305 -0.000261
step: 0.4804(harm= 0.8344) dis= 0.00308 next Energy= -359.682252 (dE=-0.106E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359680985885E+03 0.51805E-03 -0.55656E-01 57720 0.247E+00 0.156E-01
DAV: 2 -0.359681938416E+03 -0.95253E-03 -0.11545E-02 65886 0.314E-01 0.978E-02
DAV: 3 -0.359681881078E+03 0.57338E-04 -0.24529E-04 70944 0.626E-02 0.552E-02
DAV: 4 -0.359681878568E+03 0.25094E-05 -0.12458E-04 66039 0.438E-02 0.143E-02
DAV: 5 -0.359681879520E+03 -0.95175E-06 -0.20969E-05 47220 0.187E-02
299 F= -.35968188E+03 E0= -.35968583E+03 d E =-.688167E-03
curvature: -4.74 expect dE=-0.167E-01 dE for cont linesearch -0.446E-05
trial: gam= 1.16735 g(F)= 0.353E-02 g(S)= 0.000E+00 ort =-0.190E-03 (trialstep = 0.133E+00)
search vector abs. value= 0.552E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359682106805E+03 -0.22824E-03 -0.10850E-01 57732 0.109E+00 0.679E-02
DAV: 2 -0.359682293984E+03 -0.18718E-03 -0.22289E-03 65004 0.138E-01 0.418E-02
DAV: 3 -0.359682284499E+03 0.94851E-05 -0.40742E-05 64725 0.262E-02
300 F= -.35968228E+03 E0= -.35968624E+03 d E =-.404979E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000405 1 .order -0.000392 -0.000440 -0.000344
step: 0.5325(harm= 0.6070) dis= 0.00450 next Energy= -359.682883 (dE=-0.100E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359681347156E+03 0.94683E-03 -0.97082E-01 57720 0.325E+00 0.203E-01
DAV: 2 -0.359682962796E+03 -0.16156E-02 -0.19520E-02 65067 0.408E-01 0.126E-01
DAV: 3 -0.359682871589E+03 0.91207E-04 -0.38381E-04 70296 0.778E-02 0.711E-02
DAV: 4 -0.359682872442E+03 -0.85211E-06 -0.20200E-04 66408 0.545E-02 0.172E-02
DAV: 5 -0.359682873496E+03 -0.10543E-05 -0.38259E-05 59280 0.251E-02
301 F= -.35968287E+03 E0= -.35968683E+03 d E =-.993976E-03
curvature: -4.95 expect dE=-0.185E-01 dE for cont linesearch -0.529E-05
trial: gam= 0.91155 g(F)= 0.373E-02 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.213E+00)
search vector abs. value= 0.501E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359683150709E+03 -0.27827E-03 -0.25018E-01 57720 0.164E+00 0.105E-01
DAV: 2 -0.359683589775E+03 -0.43907E-03 -0.52808E-03 64815 0.213E-01 0.646E-02
DAV: 3 -0.359683567505E+03 0.22270E-04 -0.10628E-04 70509 0.402E-02 0.371E-02
DAV: 4 -0.359683568182E+03 -0.67689E-06 -0.54614E-05 61953 0.286E-02
302 F= -.35968357E+03 E0= -.35968752E+03 d E =-.694686E-03
trial-energy change: -0.000695 1 .order -0.000641 -0.000843 -0.000440
step: 0.3189(harm= 0.4453) dis= 0.00264 next Energy= -359.683684 (dE=-0.811E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359683694266E+03 -0.12676E-03 -0.62313E-02 57744 0.820E-01 0.537E-02
DAV: 2 -0.359683804092E+03 -0.10983E-03 -0.13192E-03 65058 0.106E-01 0.328E-02
DAV: 3 -0.359683798543E+03 0.55489E-05 -0.25002E-05 55221 0.209E-02
303 F= -.35968380E+03 E0= -.35968775E+03 d E =-.925047E-03
curvature: -1.98 expect dE=-0.315E-02 dE for cont linesearch -0.129E-03
ZBRENT: increasing intervall
opt : 0.5307 next Energy= -359.684125 (dE=-0.125E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359683638082E+03 0.16601E-03 -0.24565E-01 57720 0.163E+00 0.105E-01
DAV: 2 -0.359684049198E+03 -0.41112E-03 -0.50499E-03 65103 0.209E-01 0.650E-02
DAV: 3 -0.359684027641E+03 0.21557E-04 -0.10897E-04 70656 0.400E-02 0.372E-02
DAV: 4 -0.359684028750E+03 -0.11086E-05 -0.55557E-05 61818 0.290E-02
304 F= -.35968403E+03 E0= -.35968799E+03 d E =-.115525E-02
curvature: -5.03 expect dE=-0.158E-01 dE for cont linesearch -0.164E-05
trial: gam= 0.91206 g(F)= 0.314E-02 g(S)= 0.000E+00 ort =-0.128E-03 (trialstep = 0.277E+00)
search vector abs. value= 0.446E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359684006348E+03 0.21293E-04 -0.37399E-01 57720 0.201E+00 0.131E-01
DAV: 2 -0.359684675195E+03 -0.66885E-03 -0.81250E-03 65886 0.264E-01 0.814E-02
DAV: 3 -0.359684638636E+03 0.36558E-04 -0.17924E-04 69846 0.510E-02 0.475E-02
DAV: 4 -0.359684637838E+03 0.79805E-06 -0.88371E-05 63222 0.357E-02
305 F= -.35968464E+03 E0= -.35968859E+03 d E =-.609088E-03
trial-energy change: -0.000609 1 .order -0.000482 -0.000835 -0.000129
step: 0.2999(harm= 0.3272) dis= 0.00235 next Energy= -359.684643 (dE=-0.615E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359684652240E+03 -0.13604E-04 -0.27640E-03 58824 0.172E-01 0.142E-02
DAV: 2 -0.359684657933E+03 -0.56925E-05 -0.65841E-05 64059 0.237E-02
306 F= -.35968466E+03 E0= -.35968861E+03 d E =-.629183E-03
curvature: -1.71 expect dE=-0.269E-02 dE for cont linesearch -0.181E-04
ZBRENT: increasing intervall
opt : 0.3465 next Energy= -359.684700 (dE=-0.671E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359684665755E+03 -0.13514E-04 -0.10572E-02 57828 0.338E-01 0.254E-02
DAV: 2 -0.359684683046E+03 -0.17291E-04 -0.22253E-04 66300 0.436E-02 0.160E-02
DAV: 3 -0.359684682022E+03 0.10237E-05 -0.50202E-06 33129 0.904E-03
307 F= -.35968468E+03 E0= -.35968864E+03 d E =-.653272E-03
curvature: -4.00 expect dE=-0.813E-02 dE for cont linesearch -0.890E-05
trial: gam= 0.66714 g(F)= 0.203E-02 g(S)= 0.000E+00 ort = 0.315E-03 (trialstep = 0.291E+00)
search vector abs. value= 0.223E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359684836394E+03 -0.15335E-03 -0.20877E-01 57720 0.150E+00 0.958E-02
DAV: 2 -0.359685183949E+03 -0.34755E-03 -0.42766E-03 66192 0.192E-01 0.587E-02
DAV: 3 -0.359685164724E+03 0.19224E-04 -0.92627E-05 69549 0.370E-02 0.334E-02
DAV: 4 -0.359685164990E+03 -0.26521E-06 -0.43972E-05 62340 0.252E-02
308 F= -.35968516E+03 E0= -.35968912E+03 d E =-.482968E-03
trial-energy change: -0.000483 1 .order -0.000441 -0.000652 -0.000230
step: 0.3792(harm= 0.4486) dis= 0.00215 next Energy= -359.685201 (dE=-0.519E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359685211748E+03 -0.47023E-04 -0.19754E-02 57786 0.461E-01 0.312E-02
DAV: 2 -0.359685246019E+03 -0.34271E-04 -0.41268E-04 66237 0.596E-02 0.186E-02
DAV: 3 -0.359685244392E+03 0.16270E-05 -0.74625E-06 38838 0.121E-02
309 F= -.35968524E+03 E0= -.35968920E+03 d E =-.562370E-03
curvature: -1.80 expect dE=-0.228E-02 dE for cont linesearch -0.422E-04
ZBRENT: increasing intervall
opt : 0.5566 next Energy= -359.685361 (dE=-0.679E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359685187195E+03 0.58824E-04 -0.77523E-02 57720 0.915E-01 0.595E-02
DAV: 2 -0.359685313654E+03 -0.12646E-03 -0.15701E-03 66282 0.117E-01 0.362E-02
DAV: 3 -0.359685306945E+03 0.67089E-05 -0.33138E-05 57657 0.225E-02
310 F= -.35968531E+03 E0= -.35968927E+03 d E =-.624923E-03
curvature: -4.96 expect dE=-0.121E-01 dE for cont linesearch -0.794E-07
trial: gam= 1.28540 g(F)= 0.244E-02 g(S)= 0.000E+00 ort =-0.189E-04 (trialstep = 0.195E+00)
search vector abs. value= 0.392E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359685458452E+03 -0.14480E-03 -0.16857E-01 57720 0.135E+00 0.855E-02
DAV: 2 -0.359685728428E+03 -0.26998E-03 -0.32734E-03 65247 0.167E-01 0.530E-02
DAV: 3 -0.359685714324E+03 0.14104E-04 -0.64503E-05 70545 0.328E-02 0.297E-02
DAV: 4 -0.359685715778E+03 -0.14540E-05 -0.37716E-05 61845 0.232E-02
311 F= -.35968572E+03 E0= -.35968967E+03 d E =-.408833E-03
trial-energy change: -0.000409 1 .order -0.000368 -0.000472 -0.000264
step: 0.2864(harm= 0.4436) dis= 0.00193 next Energy= -359.685781 (dE=-0.475E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359685796996E+03 -0.82672E-04 -0.37288E-02 57747 0.634E-01 0.407E-02
DAV: 2 -0.359685860784E+03 -0.63788E-04 -0.75469E-04 65067 0.802E-02 0.250E-02
DAV: 3 -0.359685857491E+03 0.32929E-05 -0.12464E-05 44733 0.162E-02
312 F= -.35968586E+03 E0= -.35968982E+03 d E =-.550546E-03
curvature: -2.16 expect dE=-0.390E-02 dE for cont linesearch -0.107E-03
ZBRENT: increasing intervall
opt : 0.4685 next Energy= -359.686120 (dE=-0.813E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359685826494E+03 0.34290E-04 -0.14663E-01 57720 0.126E+00 0.791E-02
DAV: 2 -0.359686063434E+03 -0.23694E-03 -0.28623E-03 65130 0.156E-01 0.491E-02
DAV: 3 -0.359686051007E+03 0.12426E-04 -0.55251E-05 69396 0.304E-02 0.276E-02
DAV: 4 -0.359686051995E+03 -0.98766E-06 -0.32476E-05 57948 0.217E-02
313 F= -.35968605E+03 E0= -.35969001E+03 d E =-.745050E-03
curvature: -5.28 expect dE=-0.132E-01 dE for cont linesearch -0.215E-04
trial: gam= 0.61351 g(F)= 0.250E-02 g(S)= 0.000E+00 ort = 0.400E-03 (trialstep = 0.250E+00)
search vector abs. value= 0.178E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359686343725E+03 -0.29272E-03 -0.13175E-01 57720 0.120E+00 0.782E-02
DAV: 2 -0.359686569059E+03 -0.22533E-03 -0.28516E-03 66003 0.158E-01 0.493E-02
DAV: 3 -0.359686551812E+03 0.17247E-04 -0.76236E-05 70728 0.334E-02 0.277E-02
DAV: 4 -0.359686549757E+03 0.20544E-05 -0.29309E-05 55968 0.211E-02
314 F= -.35968655E+03 E0= -.35969051E+03 d E =-.497762E-03
trial-energy change: -0.000498 1 .order -0.000455 -0.000687 -0.000223
step: 0.3202(harm= 0.3702) dis= 0.00153 next Energy= -359.686582 (dE=-0.530E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359686587125E+03 -0.35313E-04 -0.10399E-02 57852 0.336E-01 0.232E-02
DAV: 2 -0.359686605140E+03 -0.18016E-04 -0.22317E-04 66210 0.442E-02 0.141E-02
DAV: 3 -0.359686603965E+03 0.11752E-05 -0.49519E-06 36822 0.945E-03
315 F= -.35968660E+03 E0= -.35969056E+03 d E =-.551970E-03
curvature: -0.99 expect dE=-0.117E-02 dE for cont linesearch -0.148E-04
ZBRENT: increasing intervall
opt : 0.4606 next Energy= -359.686624 (dE=-0.572E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359686535792E+03 0.69348E-04 -0.41090E-02 57720 0.668E-01 0.442E-02
DAV: 2 -0.359686603785E+03 -0.67993E-04 -0.87047E-04 66264 0.872E-02 0.279E-02
DAV: 3 -0.359686598368E+03 0.54170E-05 -0.22074E-05 49935 0.184E-02
316 F= -.35968660E+03 E0= -.35969056E+03 d E =-.546373E-03
curvature: -1.31 expect dE=-0.394E-02 dE for cont linesearch -0.232E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3874 next Energy= -359.686621 (dE=-0.569E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359686600846E+03 0.29392E-05 -0.11518E-02 57726 0.354E-01 0.207E-02
DAV: 2 -0.359686622537E+03 -0.21691E-04 -0.27131E-04 64509 0.487E-02 0.137E-02
DAV: 3 -0.359686620610E+03 0.19271E-05 -0.55947E-06 31290 0.976E-03
317 F= -.35968662E+03 E0= -.35969058E+03 d E =-.568614E-03
curvature: -0.98 expect dE=-0.192E-02 dE for cont linesearch -0.717E-07
trial: gam= 1.06448 g(F)= 0.196E-02 g(S)= 0.000E+00 ort =-0.361E-04 (trialstep = 0.224E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359686765838E+03 -0.14330E-03 -0.12548E-01 57720 0.116E+00 0.725E-02
DAV: 2 -0.359686967683E+03 -0.20184E-03 -0.25590E-03 65940 0.150E-01 0.456E-02
DAV: 3 -0.359686953937E+03 0.13746E-04 -0.62220E-05 70899 0.305E-02 0.259E-02
DAV: 4 -0.359686952973E+03 0.96393E-06 -0.26391E-05 54798 0.195E-02
318 F= -.35968695E+03 E0= -.35969091E+03 d E =-.332364E-03
trial-energy change: -0.000332 1 .order -0.000313 -0.000431 -0.000194
step: 0.4076(harm= 0.4076) dis= 0.00220 next Energy= -359.687013 (dE=-0.393E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359686955257E+03 -0.13194E-05 -0.84530E-02 57720 0.953E-01 0.618E-02
DAV: 2 -0.359687090009E+03 -0.13475E-03 -0.17030E-03 66165 0.122E-01 0.383E-02
DAV: 3 -0.359687081443E+03 0.85659E-05 -0.40149E-05 63420 0.254E-02
319 F= -.35968708E+03 E0= -.35969104E+03 d E =-.460833E-03
curvature: -2.33 expect dE=-0.448E-02 dE for cont linesearch -0.101E-04
trial: gam= 0.49206 g(F)= 0.192E-02 g(S)= 0.000E+00 ort = 0.309E-03 (trialstep = 0.261E+00)
search vector abs. value= 0.756E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359687372066E+03 -0.28206E-03 -0.56591E-02 57720 0.791E-01 0.551E-02
DAV: 2 -0.359687455188E+03 -0.83123E-04 -0.12010E-03 66741 0.105E-01 0.357E-02
DAV: 3 -0.359687445588E+03 0.96002E-05 -0.38174E-05 61746 0.241E-02
320 F= -.35968745E+03 E0= -.35969140E+03 d E =-.364145E-03
trial-energy change: -0.000364 1 .order -0.000363 -0.000541 -0.000185
step: 0.3960(harm= 0.3960) dis= 0.00118 next Energy= -359.687492 (dE=-0.411E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359687470407E+03 -0.15219E-04 -0.15072E-02 57804 0.408E-01 0.304E-02
DAV: 2 -0.359687490555E+03 -0.20148E-04 -0.30367E-04 67560 0.531E-02 0.193E-02
DAV: 3 -0.359687488213E+03 0.23419E-05 -0.94487E-06 38661 0.126E-02
321 F= -.35968749E+03 E0= -.35969145E+03 d E =-.406770E-03
curvature: -0.72 expect dE=-0.104E-02 dE for cont linesearch -0.441E-07
trial: gam= 0.90137 g(F)= 0.145E-02 g(S)= 0.000E+00 ort =-0.215E-04 (trialstep = 0.288E+00)
search vector abs. value= 0.754E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359687648355E+03 -0.15780E-03 -0.68052E-02 57720 0.865E-01 0.585E-02
DAV: 2 -0.359687765373E+03 -0.11702E-03 -0.15122E-03 67335 0.115E-01 0.364E-02
DAV: 3 -0.359687756546E+03 0.88274E-05 -0.42359E-05 65841 0.244E-02
322 F= -.35968776E+03 E0= -.35969172E+03 d E =-.268332E-03
trial-energy change: -0.000268 1 .order -0.000266 -0.000410 -0.000122
step: 0.4101(harm= 0.4101) dis= 0.00163 next Energy= -359.687781 (dE=-0.292E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359687766468E+03 -0.10954E-05 -0.12094E-02 57804 0.364E-01 0.286E-02
DAV: 2 -0.359687784077E+03 -0.17608E-04 -0.24894E-04 68559 0.470E-02 0.175E-02
DAV: 3 -0.359687782632E+03 0.14449E-05 -0.75636E-06 38220 0.109E-02
323 F= -.35968778E+03 E0= -.35969174E+03 d E =-.294418E-03
curvature: -1.09 expect dE=-0.162E-02 dE for cont linesearch -0.681E-07
trial: gam= 0.86046 g(F)= 0.149E-02 g(S)= 0.000E+00 ort = 0.218E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.711E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359687982644E+03 -0.19857E-03 -0.73381E-02 57720 0.895E-01 0.603E-02
DAV: 2 -0.359688093877E+03 -0.11123E-03 -0.15221E-03 66327 0.118E-01 0.376E-02
DAV: 3 -0.359688083387E+03 0.10490E-04 -0.41677E-05 66156 0.257E-02 0.211E-02
DAV: 4 -0.359688082827E+03 0.56059E-06 -0.19972E-05 43278 0.172E-02
324 F= -.35968808E+03 E0= -.35969204E+03 d E =-.300195E-03
trial-energy change: -0.000300 1 .order -0.000289 -0.000471 -0.000107
step: 0.4041(harm= 0.4041) dis= 0.00148 next Energy= -359.688087 (dE=-0.305E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359688096558E+03 -0.13171E-04 -0.64378E-03 57804 0.265E-01 0.188E-02
DAV: 2 -0.359688107203E+03 -0.10645E-04 -0.13864E-04 66318 0.356E-02 0.114E-02
DAV: 3 -0.359688106400E+03 0.80321E-06 -0.31297E-06 35955 0.799E-03
325 F= -.35968811E+03 E0= -.35969207E+03 d E =-.323768E-03
curvature: -0.95 expect dE=-0.105E-02 dE for cont linesearch -0.146E-05
trial: gam= 0.68660 g(F)= 0.111E-02 g(S)= 0.000E+00 ort = 0.104E-03 (trialstep = 0.331E+00)
search vector abs. value= 0.460E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359688298734E+03 -0.19153E-03 -0.52651E-02 57720 0.758E-01 0.506E-02
DAV: 2 -0.359688385351E+03 -0.86616E-04 -0.11230E-03 65832 0.998E-02 0.328E-02
DAV: 3 -0.359688377282E+03 0.80690E-05 -0.27413E-05 56535 0.221E-02
326 F= -.35968838E+03 E0= -.35969234E+03 d E =-.270882E-03
trial-energy change: -0.000271 1 .order -0.000273 -0.000390 -0.000157
step: 0.5540(harm= 0.5540) dis= 0.00160 next Energy= -359.688433 (dE=-0.326E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359688393195E+03 -0.78439E-05 -0.23703E-02 57720 0.508E-01 0.365E-02
DAV: 2 -0.359688428842E+03 -0.35648E-04 -0.47778E-04 66471 0.655E-02 0.232E-02
DAV: 3 -0.359688425636E+03 0.32065E-05 -0.11454E-05 41244 0.147E-02
327 F= -.35968843E+03 E0= -.35969239E+03 d E =-.319236E-03
curvature: -1.08 expect dE=-0.184E-02 dE for cont linesearch -0.133E-12
trial: gam= 1.63473 g(F)= 0.170E-02 g(S)= 0.000E+00 ort = 0.238E-07 (trialstep = 0.123E+00)
search vector abs. value= 0.140E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359688573177E+03 -0.14433E-03 -0.22382E-02 57720 0.491E-01 0.341E-02
DAV: 2 -0.359688608577E+03 -0.35400E-04 -0.45845E-04 66102 0.633E-02 0.204E-02
DAV: 3 -0.359688606409E+03 0.21679E-05 -0.11860E-05 43923 0.133E-02
328 F= -.35968861E+03 E0= -.35969257E+03 d E =-.180773E-03
trial-energy change: -0.000181 1 .order -0.000182 -0.000210 -0.000154
step: 0.4652(harm= 0.4652) dis= 0.00238 next Energy= -359.688821 (dE=-0.395E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359688541895E+03 0.66682E-04 -0.17282E-01 57720 0.136E+00 0.918E-02
DAV: 2 -0.359688823503E+03 -0.28161E-03 -0.35865E-03 66012 0.177E-01 0.557E-02
DAV: 3 -0.359688804022E+03 0.19482E-04 -0.92128E-05 67938 0.362E-02 0.311E-02
DAV: 4 -0.359688803262E+03 0.75928E-06 -0.38223E-05 56976 0.240E-02
329 F= -.35968880E+03 E0= -.35969276E+03 d E =-.377627E-03
curvature: -1.92 expect dE=-0.376E-02 dE for cont linesearch -0.933E-05
trial: gam= 1.10488 g(F)= 0.196E-02 g(S)= 0.000E+00 ort =-0.261E-03 (trialstep = 0.145E+00)
search vector abs. value= 0.185E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359688976752E+03 -0.17273E-03 -0.39089E-02 57720 0.649E-01 0.441E-02
DAV: 2 -0.359689039668E+03 -0.62915E-04 -0.80240E-04 65751 0.841E-02 0.267E-02
DAV: 3 -0.359689035604E+03 0.40637E-05 -0.17502E-05 48498 0.178E-02
330 F= -.35968904E+03 E0= -.35969300E+03 d E =-.232342E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000232 1 .order -0.000219 -0.000243 -0.000195
step: 0.5811(harm= 0.7233) dis= 0.00359 next Energy= -359.689409 (dE=-0.606E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359688763983E+03 0.27568E-03 -0.34809E-01 57720 0.194E+00 0.129E-01
DAV: 2 -0.359689301085E+03 -0.53710E-03 -0.69937E-03 65778 0.249E-01 0.792E-02
DAV: 3 -0.359689263227E+03 0.37858E-04 -0.17267E-04 68334 0.510E-02 0.441E-02
DAV: 4 -0.359689263626E+03 -0.39888E-06 -0.83811E-05 65085 0.339E-02
331 F= -.35968926E+03 E0= -.35969322E+03 d E =-.460364E-03
curvature: -3.75 expect dE=-0.122E-01 dE for cont linesearch -0.786E-04
ZBRENT: interpolating
opt : 0.4428 next Energy= -359.689307 (dE=-0.503E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359689221586E+03 0.41642E-04 -0.34734E-02 57720 0.613E-01 0.384E-02
DAV: 2 -0.359689272744E+03 -0.51159E-04 -0.70024E-04 65076 0.790E-02 0.242E-02
DAV: 3 -0.359689268032E+03 0.47126E-05 -0.16916E-05 46392 0.157E-02
332 F= -.35968927E+03 E0= -.35969323E+03 d E =-.464769E-03
curvature: -2.05 expect dE=-0.406E-02 dE for cont linesearch -0.536E-05
trial: gam= 0.79920 g(F)= 0.198E-02 g(S)= 0.000E+00 ort = 0.220E-03 (trialstep = 0.205E+00)
search vector abs. value= 0.141E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359689512686E+03 -0.23994E-03 -0.58988E-02 57720 0.802E-01 0.518E-02
DAV: 2 -0.359689617786E+03 -0.10510E-03 -0.13299E-03 65769 0.108E-01 0.338E-02
DAV: 3 -0.359689608289E+03 0.94970E-05 -0.29440E-05 55122 0.227E-02
333 F= -.35968961E+03 E0= -.35969357E+03 d E =-.340258E-03
trial-energy change: -0.000340 1 .order -0.000343 -0.000441 -0.000245
step: 0.4610(harm= 0.4610) dis= 0.00244 next Energy= -359.689764 (dE=-0.496E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359689618458E+03 -0.67176E-06 -0.90739E-02 57720 0.995E-01 0.696E-02
DAV: 2 -0.359689765645E+03 -0.14719E-03 -0.19242E-03 66129 0.130E-01 0.442E-02
DAV: 3 -0.359689753404E+03 0.12241E-04 -0.49719E-05 68289 0.284E-02 0.251E-02
DAV: 4 -0.359689752710E+03 0.69428E-06 -0.28153E-05 54474 0.192E-02
334 F= -.35968975E+03 E0= -.35969371E+03 d E =-.484678E-03
curvature: -1.51 expect dE=-0.319E-02 dE for cont linesearch -0.164E-05
trial: gam= 1.28253 g(F)= 0.211E-02 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.145E+00)
search vector abs. value= 0.250E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359689917972E+03 -0.16457E-03 -0.51942E-02 57720 0.751E-01 0.501E-02
DAV: 2 -0.359690003021E+03 -0.85049E-04 -0.10765E-03 66039 0.973E-02 0.305E-02
DAV: 3 -0.359689997720E+03 0.53018E-05 -0.24996E-05 51603 0.203E-02
335 F= -.35969000E+03 E0= -.35969396E+03 d E =-.245010E-03
trial-energy change: -0.000245 1 .order -0.000237 -0.000282 -0.000191
step: 0.4503(harm= 0.4503) dis= 0.00314 next Energy= -359.690192 (dE=-0.439E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359689830914E+03 0.17211E-03 -0.23063E-01 57720 0.158E+00 0.106E-01
DAV: 2 -0.359690191243E+03 -0.36033E-03 -0.46586E-03 66084 0.203E-01 0.647E-02
DAV: 3 -0.359690167706E+03 0.23537E-04 -0.12157E-04 68604 0.418E-02 0.354E-02
DAV: 4 -0.359690168643E+03 -0.93642E-06 -0.48264E-05 64797 0.259E-02
336 F= -.35969017E+03 E0= -.35969413E+03 d E =-.415933E-03
curvature: -2.89 expect dE=-0.662E-02 dE for cont linesearch -0.283E-04
ZBRENT: interpolating
opt : 0.3671 next Energy= -359.690189 (dE=-0.437E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359690146206E+03 0.21500E-04 -0.16968E-02 57720 0.430E-01 0.265E-02
DAV: 2 -0.359690171790E+03 -0.25583E-04 -0.34770E-04 65283 0.555E-02 0.170E-02
DAV: 3 -0.359690169379E+03 0.24109E-05 -0.84617E-06 34215 0.111E-02
337 F= -.35969017E+03 E0= -.35969413E+03 d E =-.416669E-03
curvature: -2.10 expect dE=-0.347E-02 dE for cont linesearch -0.349E-05
trial: gam= 0.55027 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.204E-03 (trialstep = 0.189E+00)
search vector abs. value= 0.945E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359690380103E+03 -0.20831E-03 -0.36089E-02 57720 0.628E-01 0.398E-02
DAV: 2 -0.359690440811E+03 -0.60707E-04 -0.78030E-04 65805 0.835E-02 0.252E-02
DAV: 3 -0.359690435393E+03 0.54176E-05 -0.19169E-05 47571 0.172E-02
338 F= -.35969044E+03 E0= -.35969440E+03 d E =-.266014E-03
trial-energy change: -0.000266 1 .order -0.000266 -0.000333 -0.000200
step: 0.4730(harm= 0.4730) dis= 0.00196 next Energy= -359.690586 (dE=-0.416E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359690470459E+03 -0.29648E-04 -0.80241E-02 57720 0.937E-01 0.631E-02
DAV: 2 -0.359690595409E+03 -0.12495E-03 -0.16416E-03 66228 0.121E-01 0.394E-02
DAV: 3 -0.359690585006E+03 0.10404E-04 -0.47795E-05 65895 0.259E-02 0.216E-02
DAV: 4 -0.359690584212E+03 0.79341E-06 -0.15712E-05 41109 0.159E-02
339 F= -.35969058E+03 E0= -.35969455E+03 d E =-.414833E-03
curvature: -1.27 expect dE=-0.234E-02 dE for cont linesearch -0.335E-06
trial: gam= 1.23766 g(F)= 0.184E-02 g(S)= 0.000E+00 ort =-0.499E-04 (trialstep = 0.143E+00)
search vector abs. value= 0.162E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359690746582E+03 -0.16158E-03 -0.34695E-02 57720 0.615E-01 0.409E-02
DAV: 2 -0.359690805524E+03 -0.58942E-04 -0.74500E-04 65760 0.814E-02 0.260E-02
DAV: 3 -0.359690800697E+03 0.48275E-05 -0.16710E-05 46266 0.174E-02
340 F= -.35969080E+03 E0= -.35969476E+03 d E =-.216485E-03
trial-energy change: -0.000216 1 .order -0.000212 -0.000255 -0.000169
step: 0.4235(harm= 0.4235) dis= 0.00236 next Energy= -359.690961 (dE=-0.377E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359690746823E+03 0.58702E-04 -0.13113E-01 57720 0.120E+00 0.799E-02
DAV: 2 -0.359690957583E+03 -0.21076E-03 -0.27305E-03 65832 0.156E-01 0.508E-02
DAV: 3 -0.359690939767E+03 0.17816E-04 -0.69786E-05 70161 0.331E-02 0.289E-02
DAV: 4 -0.359690937873E+03 0.18947E-05 -0.37420E-05 59577 0.223E-02
341 F= -.35969094E+03 E0= -.35969490E+03 d E =-.353660E-03
curvature: -1.93 expect dE=-0.385E-02 dE for cont linesearch -0.134E-04
trial: gam= 1.12685 g(F)= 0.200E-02 g(S)= 0.000E+00 ort =-0.335E-03 (trialstep = 0.148E+00)
search vector abs. value= 0.218E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359691094353E+03 -0.15459E-03 -0.49625E-02 57720 0.731E-01 0.485E-02
DAV: 2 -0.359691171803E+03 -0.77451E-04 -0.99013E-04 64680 0.940E-02 0.293E-02
DAV: 3 -0.359691166506E+03 0.52976E-05 -0.21901E-05 51108 0.192E-02
342 F= -.35969117E+03 E0= -.35969513E+03 d E =-.228633E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000229 1 .order -0.000216 -0.000240 -0.000191
step: 0.5925(harm= 0.7162) dis= 0.00417 next Energy= -359.691519 (dE=-0.581E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359690792787E+03 0.37902E-03 -0.44265E-01 57720 0.218E+00 0.143E-01
DAV: 2 -0.359691459543E+03 -0.66676E-03 -0.86734E-03 64527 0.278E-01 0.872E-02
DAV: 3 -0.359691410084E+03 0.49459E-04 -0.21453E-04 68334 0.556E-02 0.470E-02
DAV: 4 -0.359691409978E+03 0.10588E-06 -0.90183E-05 66192 0.347E-02
343 F= -.35969141E+03 E0= -.35969537E+03 d E =-.472106E-03
curvature: -4.58 expect dE=-0.176E-01 dE for cont linesearch -0.739E-04
ZBRENT: interpolating
opt : 0.4523 next Energy= -359.691452 (dE=-0.514E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359691348515E+03 0.61569E-04 -0.43636E-02 57720 0.687E-01 0.424E-02
DAV: 2 -0.359691412185E+03 -0.63671E-04 -0.86505E-04 64086 0.883E-02 0.267E-02
DAV: 3 -0.359691406082E+03 0.61034E-05 -0.21045E-05 49929 0.172E-02
344 F= -.35969141E+03 E0= -.35969537E+03 d E =-.468209E-03
curvature: -2.58 expect dE=-0.640E-02 dE for cont linesearch -0.930E-05
trial: gam= 0.87559 g(F)= 0.248E-02 g(S)= 0.000E+00 ort = 0.281E-03 (trialstep = 0.209E+00)
search vector abs. value= 0.197E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359691693391E+03 -0.28121E-03 -0.91011E-02 57720 0.998E-01 0.631E-02
DAV: 2 -0.359691852772E+03 -0.15938E-03 -0.20157E-03 65472 0.134E-01 0.399E-02
DAV: 3 -0.359691839505E+03 0.13267E-04 -0.48106E-05 64230 0.263E-02 0.222E-02
DAV: 4 -0.359691837408E+03 0.20974E-05 -0.21086E-05 44376 0.179E-02
345 F= -.35969184E+03 E0= -.35969580E+03 d E =-.431326E-03
trial-energy change: -0.000431 1 .order -0.000423 -0.000570 -0.000276
step: 0.4043(harm= 0.4043) dis= 0.00282 next Energy= -359.691958 (dE=-0.552E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359691873150E+03 -0.33645E-04 -0.79153E-02 57720 0.930E-01 0.616E-02
DAV: 2 -0.359692008986E+03 -0.13584E-03 -0.17114E-03 65661 0.123E-01 0.382E-02
DAV: 3 -0.359691998872E+03 0.10114E-04 -0.41680E-05 62025 0.248E-02 0.211E-02
DAV: 4 -0.359691998007E+03 0.86484E-06 -0.19158E-05 43620 0.171E-02
346 F= -.35969200E+03 E0= -.35969596E+03 d E =-.591925E-03
curvature: -1.46 expect dE=-0.281E-02 dE for cont linesearch -0.119E-05
trial: gam= 0.90844 g(F)= 0.192E-02 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.248E+00)
search vector abs. value= 0.184E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692191352E+03 -0.19248E-03 -0.11411E-01 57720 0.112E+00 0.741E-02
DAV: 2 -0.359692386264E+03 -0.19491E-03 -0.24402E-03 66066 0.147E-01 0.470E-02
DAV: 3 -0.359692370142E+03 0.16123E-04 -0.58030E-05 70134 0.317E-02 0.269E-02
DAV: 4 -0.359692368802E+03 0.13397E-05 -0.34421E-05 60297 0.210E-02
347 F= -.35969237E+03 E0= -.35969633E+03 d E =-.370795E-03
trial-energy change: -0.000371 1 .order -0.000342 -0.000506 -0.000178
step: 0.3824(harm= 0.3824) dis= 0.00255 next Energy= -359.692388 (dE=-0.390E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692385221E+03 -0.15079E-04 -0.33615E-02 57720 0.607E-01 0.413E-02
DAV: 2 -0.359692443900E+03 -0.58679E-04 -0.72515E-04 66066 0.802E-02 0.260E-02
DAV: 3 -0.359692439077E+03 0.48231E-05 -0.14841E-05 43620 0.176E-02
348 F= -.35969244E+03 E0= -.35969640E+03 d E =-.441070E-03
curvature: -1.73 expect dE=-0.235E-02 dE for cont linesearch -0.421E-05
trial: gam= 0.69777 g(F)= 0.136E-02 g(S)= 0.000E+00 ort = 0.212E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692629398E+03 -0.18550E-03 -0.82651E-02 57720 0.949E-01 0.633E-02
DAV: 2 -0.359692751044E+03 -0.12165E-03 -0.16243E-03 65625 0.121E-01 0.388E-02
DAV: 3 -0.359692740554E+03 0.10490E-04 -0.42629E-05 65049 0.252E-02 0.205E-02
DAV: 4 -0.359692740360E+03 0.19451E-06 -0.17801E-05 40884 0.160E-02
349 F= -.35969274E+03 E0= -.35969670E+03 d E =-.301283E-03
trial-energy change: -0.000301 1 .order -0.000290 -0.000415 -0.000164
step: 0.4545(harm= 0.4545) dis= 0.00220 next Energy= -359.692782 (dE=-0.343E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692763874E+03 -0.23319E-04 -0.35721E-02 57720 0.623E-01 0.412E-02
DAV: 2 -0.359692820402E+03 -0.56528E-04 -0.72546E-04 65454 0.808E-02 0.252E-02
DAV: 3 -0.359692815735E+03 0.46667E-05 -0.16142E-05 46806 0.169E-02
350 F= -.35969282E+03 E0= -.35969678E+03 d E =-.376658E-03
curvature: -1.60 expect dE=-0.263E-02 dE for cont linesearch -0.358E-05
trial: gam= 1.18384 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.195E+00)
search vector abs. value= 0.169E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359693023322E+03 -0.20292E-03 -0.66705E-02 57720 0.849E-01 0.569E-02
DAV: 2 -0.359693126443E+03 -0.10312E-03 -0.13320E-03 64941 0.109E-01 0.349E-02
DAV: 3 -0.359693118604E+03 0.78388E-05 -0.36011E-05 58344 0.227E-02
351 F= -.35969312E+03 E0= -.35969708E+03 d E =-.302869E-03
trial-energy change: -0.000303 1 .order -0.000299 -0.000357 -0.000241
step: 0.6015(harm= 0.6015) dis= 0.00372 next Energy= -359.693366 (dE=-0.550E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692967180E+03 0.15926E-03 -0.28877E-01 57720 0.177E+00 0.118E-01
DAV: 2 -0.359693416602E+03 -0.44942E-03 -0.57871E-03 64797 0.227E-01 0.726E-02
DAV: 3 -0.359693380976E+03 0.35625E-04 -0.15848E-04 67524 0.469E-02 0.386E-02
DAV: 4 -0.359693379624E+03 0.13521E-05 -0.56121E-05 65769 0.284E-02
352 F= -.35969338E+03 E0= -.35969734E+03 d E =-.563889E-03
curvature: -2.78 expect dE=-0.838E-02 dE for cont linesearch -0.563E-05
trial: gam= 1.93477 g(F)= 0.301E-02 g(S)= 0.000E+00 ort =-0.185E-03 (trialstep = 0.713E-01)
search vector abs. value= 0.656E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359693530947E+03 -0.14997E-03 -0.33575E-02 57720 0.601E-01 0.408E-02
DAV: 2 -0.359693582980E+03 -0.52032E-04 -0.66207E-04 64797 0.770E-02 0.249E-02
DAV: 3 -0.359693579341E+03 0.36392E-05 -0.14005E-05 44025 0.165E-02
353 F= -.35969358E+03 E0= -.35969754E+03 d E =-.199716E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000200 1 .order -0.000186 -0.000189 -0.000182
step: 0.2852(harm= 1.8284) dis= 0.00356 next Energy= -359.695807 (dE=-0.243E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359693553524E+03 0.29455E-04 -0.29865E-01 57720 0.179E+00 0.118E-01
DAV: 2 -0.359693991814E+03 -0.43829E-03 -0.57864E-03 64626 0.228E-01 0.730E-02
DAV: 3 -0.359693956091E+03 0.35723E-04 -0.14461E-04 69045 0.471E-02 0.391E-02
DAV: 4 -0.359693955966E+03 0.12429E-06 -0.66640E-05 64968 0.291E-02
354 F= -.35969396E+03 E0= -.35969792E+03 d E =-.576342E-03
curvature: -5.16 expect dE=-0.110E-01 dE for cont linesearch -0.166E-04
ZBRENT: extrapolating
opt : 0.3322 next Energy= -359.693967 (dE=-0.587E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359693971275E+03 -0.15184E-04 -0.14740E-02 57750 0.398E-01 0.278E-02
DAV: 2 -0.359693995235E+03 -0.23960E-04 -0.29676E-04 64986 0.514E-02 0.170E-02
DAV: 3 -0.359693993686E+03 0.15493E-05 -0.61177E-06 37176 0.115E-02
355 F= -.35969399E+03 E0= -.35969796E+03 d E =-.614062E-03
curvature: -3.35 expect dE=-0.841E-02 dE for cont linesearch -0.211E-04
ZBRENT: increasing intervall
opt : 0.4261 next Energy= -359.694071 (dE=-0.692E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359693944150E+03 0.51085E-04 -0.57495E-02 57720 0.786E-01 0.526E-02
DAV: 2 -0.359694027518E+03 -0.83368E-04 -0.11085E-03 65148 0.100E-01 0.323E-02
DAV: 3 -0.359694020861E+03 0.66571E-05 -0.26467E-05 55176 0.207E-02
356 F= -.35969402E+03 E0= -.35969798E+03 d E =-.641236E-03
curvature: -12.31 expect dE=-0.454E-01 dE for cont linesearch -0.620E-06
trial: gam= 1.10216 g(F)= 0.368E-02 g(S)= 0.000E+00 ort =-0.574E-04 (trialstep = 0.112E+00)
search vector abs. value= 0.832E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359694258635E+03 -0.23112E-03 -0.10266E-01 57720 0.105E+00 0.703E-02
DAV: 2 -0.359694406250E+03 -0.14761E-03 -0.19506E-03 64662 0.132E-01 0.431E-02
DAV: 3 -0.359694395505E+03 0.10744E-04 -0.47334E-05 63960 0.273E-02 0.231E-02
DAV: 4 -0.359694396203E+03 -0.69715E-06 -0.23231E-05 48228 0.177E-02
357 F= -.35969440E+03 E0= -.35969836E+03 d E =-.375342E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000375 1 .order -0.000358 -0.000406 -0.000309
step: 0.4484(harm= 0.4693) dis= 0.00638 next Energy= -359.694871 (dE=-0.850E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359693833865E+03 0.56164E-03 -0.93304E-01 57720 0.316E+00 0.206E-01
DAV: 2 -0.359695241440E+03 -0.14076E-02 -0.18255E-02 64401 0.403E-01 0.128E-01
DAV: 3 -0.359695127778E+03 0.11366E-03 -0.42616E-04 68442 0.824E-02 0.688E-02
DAV: 4 -0.359695126670E+03 0.11079E-05 -0.21049E-04 65337 0.516E-02 0.179E-02
DAV: 5 -0.359695127158E+03 -0.48839E-06 -0.38753E-05 59163 0.255E-02
358 F= -.35969513E+03 E0= -.35969909E+03 d E =-.110630E-02
curvature: -5.37 expect dE=-0.222E-01 dE for cont linesearch -0.103E-03
ZBRENT: increasing intervall
opt : 1.1211 next Energy= -359.694968 (dE=-0.947E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359689669632E+03 0.54570E-02 -0.37268E+00 57720 0.633E+00 0.412E-01
DAV: 2 -0.359695287717E+03 -0.56181E-02 -0.72757E-02 64275 0.806E-01 0.254E-01
DAV: 3 -0.359694827455E+03 0.46026E-03 -0.16974E-03 68361 0.163E-01 0.137E-01
DAV: 4 -0.359694814101E+03 0.13354E-04 -0.82384E-04 65022 0.102E-01 0.352E-02
DAV: 5 -0.359694816395E+03 -0.22935E-05 -0.15409E-04 70998 0.500E-02 0.163E-02
DAV: 6 -0.359694816574E+03 -0.17931E-06 -0.16360E-05 46788 0.138E-02
359 F= -.35969482E+03 E0= -.35969878E+03 d E =-.795713E-03
curvature: 8.33 expect dE= 0.190E+00 dE for cont linesearch 0.518E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6882 next Energy= -359.695278 (dE=-0.126E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359693189207E+03 0.16272E-02 -0.15421E+00 57720 0.407E+00 0.263E-01
DAV: 2 -0.359695483363E+03 -0.22942E-02 -0.29971E-02 64320 0.517E-01 0.164E-01
DAV: 3 -0.359695289037E+03 0.19433E-03 -0.70803E-04 68352 0.106E-01 0.879E-02
DAV: 4 -0.359695284087E+03 0.49500E-05 -0.34588E-04 65094 0.659E-02 0.227E-02
DAV: 5 -0.359695284911E+03 -0.82417E-06 -0.64447E-05 68784 0.325E-02
360 F= -.35969528E+03 E0= -.35969925E+03 d E =-.126405E-02
curvature: -2.43 expect dE=-0.198E-01 dE for cont linesearch -0.632E-07
trial: gam= 2.13632 g(F)= 0.815E-02 g(S)= 0.000E+00 ort = 0.465E-04 (trialstep = 0.487E-01)
search vector abs. value= 0.388E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359695545934E+03 -0.26185E-03 -0.92035E-02 57720 0.994E-01 0.624E-02
DAV: 2 -0.359695678674E+03 -0.13274E-03 -0.17923E-03 63564 0.126E-01 0.394E-02
DAV: 3 -0.359695665229E+03 0.13445E-04 -0.42172E-05 59973 0.257E-02 0.211E-02
DAV: 4 -0.359695664202E+03 0.10269E-05 -0.22840E-05 43992 0.176E-02
361 F= -.35969566E+03 E0= -.35969963E+03 d E =-.379291E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000379 1 .order -0.000363 -0.000402 -0.000325
step: 0.1950(harm= 0.2532) dis= 0.00606 next Energy= -359.696329 (dE=-0.104E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359695371661E+03 0.29357E-03 -0.82921E-01 57720 0.298E+00 0.194E-01
DAV: 2 -0.359696629365E+03 -0.12577E-02 -0.16216E-02 64149 0.379E-01 0.119E-01
DAV: 3 -0.359696528872E+03 0.10049E-03 -0.37360E-04 67803 0.755E-02 0.633E-02
DAV: 4 -0.359696528189E+03 0.68283E-06 -0.17915E-04 66318 0.483E-02 0.157E-02
DAV: 5 -0.359696528466E+03 -0.27637E-06 -0.33123E-05 57534 0.231E-02
362 F= -.35969653E+03 E0= -.35970049E+03 d E =-.124355E-02
curvature: -5.47 expect dE=-0.209E-01 dE for cont linesearch -0.270E-03
ZBRENT: increasing intervall
opt : 0.4874 next Energy= -359.697138 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692377721E+03 0.41505E-02 -0.33126E+00 57720 0.597E+00 0.386E-01
DAV: 2 -0.359697421324E+03 -0.50436E-02 -0.64809E-02 63978 0.758E-01 0.238E-01
DAV: 3 -0.359697012091E+03 0.40923E-03 -0.14925E-03 67722 0.150E-01 0.126E-01
DAV: 4 -0.359696999880E+03 0.12211E-04 -0.70956E-04 66093 0.962E-02 0.311E-02
DAV: 5 -0.359697001569E+03 -0.16893E-05 -0.13438E-04 70935 0.457E-02 0.153E-02
DAV: 6 -0.359697001615E+03 -0.45691E-07 -0.12953E-05 43503 0.124E-02
363 F= -.35969700E+03 E0= -.35970097E+03 d E =-.171670E-02
curvature: -12.37 expect dE=-0.130E+00 dE for cont linesearch -0.675E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4144 next Energy= -359.697055 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359696759884E+03 0.24169E-03 -0.20589E-01 57720 0.149E+00 0.951E-02
DAV: 2 -0.359697067218E+03 -0.30733E-03 -0.40068E-03 63750 0.188E-01 0.593E-02
DAV: 3 -0.359697042172E+03 0.25046E-04 -0.93100E-05 67677 0.376E-02 0.315E-02
DAV: 4 -0.359697041574E+03 0.59753E-06 -0.44050E-05 62862 0.239E-02
364 F= -.35969704E+03 E0= -.35970101E+03 d E =-.175666E-02
curvature: -9.73 expect dE=-0.713E-01 dE for cont linesearch -0.393E-04
trial: gam= 0.92583 g(F)= 0.733E-02 g(S)= 0.000E+00 ort = 0.125E-02 (trialstep = 0.122E+00)
search vector abs. value= 0.342E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359697157382E+03 -0.11521E-03 -0.50619E-01 57720 0.233E+00 0.148E-01
DAV: 2 -0.359697906637E+03 -0.74925E-03 -0.97656E-03 64059 0.294E-01 0.921E-02
DAV: 3 -0.359697842854E+03 0.63782E-04 -0.21801E-04 67911 0.582E-02 0.485E-02
DAV: 4 -0.359697841781E+03 0.10733E-05 -0.10966E-04 67362 0.374E-02 0.117E-02
DAV: 5 -0.359697841845E+03 -0.64420E-07 -0.18814E-05 47067 0.179E-02
365 F= -.35969784E+03 E0= -.35970181E+03 d E =-.800271E-03
trial-energy change: -0.000800 1 .order -0.000849 -0.001034 -0.000665
step: 0.3409(harm= 0.3409) dis= 0.00996 next Energy= -359.698488 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359696443432E+03 0.13983E-02 -0.16401E+00 57720 0.420E+00 0.270E-01
DAV: 2 -0.359698918208E+03 -0.24748E-02 -0.31726E-02 64104 0.530E-01 0.167E-01
DAV: 3 -0.359698716990E+03 0.20122E-03 -0.69978E-04 67785 0.106E-01 0.882E-02
DAV: 4 -0.359698715454E+03 0.15364E-05 -0.35102E-04 66921 0.668E-02 0.214E-02
DAV: 5 -0.359698715921E+03 -0.46650E-06 -0.63858E-05 66651 0.320E-02
366 F= -.35969872E+03 E0= -.35970268E+03 d E =-.167435E-02
curvature: -6.87 expect dE=-0.344E-01 dE for cont linesearch -0.101E-03
ZBRENT: increasing intervall
opt : 0.7790 next Energy= -359.698293 (dE=-0.125E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359689170724E+03 0.95447E-02 -0.65577E+00 57720 0.839E+00 0.542E-01
DAV: 2 -0.359699125782E+03 -0.99551E-02 -0.12726E-01 64005 0.106E+00 0.334E-01
DAV: 3 -0.359698308769E+03 0.81701E-03 -0.28066E-03 67668 0.211E-01 0.178E-01
DAV: 4 -0.359698282386E+03 0.26383E-04 -0.14067E-03 66318 0.134E-01 0.430E-02
DAV: 5 -0.359698285243E+03 -0.28561E-05 -0.25980E-04 69846 0.639E-02 0.210E-02
DAV: 6 -0.359698285935E+03 -0.69254E-06 -0.27056E-05 56778 0.175E-02
367 F= -.35969829E+03 E0= -.35970225E+03 d E =-.124436E-02
curvature: 28.74 expect dE= 0.722E+00 dE for cont linesearch 0.169E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4871 next Energy= -359.698880 (dE=-0.184E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359694905938E+03 0.33793E-02 -0.29098E+00 57720 0.559E+00 0.358E-01
DAV: 2 -0.359699271055E+03 -0.43651E-02 -0.56201E-02 63933 0.705E-01 0.222E-01
DAV: 3 -0.359698899964E+03 0.37109E-03 -0.12502E-03 67704 0.141E-01 0.118E-01
DAV: 4 -0.359698893869E+03 0.60951E-05 -0.63078E-04 66309 0.895E-02 0.287E-02
DAV: 5 -0.359698895158E+03 -0.12893E-05 -0.11505E-04 69531 0.429E-02 0.140E-02
DAV: 6 -0.359698895438E+03 -0.27960E-06 -0.11573E-05 42342 0.117E-02
368 F= -.35969890E+03 E0= -.35970286E+03 d E =-.185386E-02
curvature: -2.79 expect dE=-0.246E-01 dE for cont linesearch -0.535E-06
trial: gam= 1.19045 g(F)= 0.879E-02 g(S)= 0.000E+00 ort = 0.256E-03 (trialstep = 0.135E+00)
search vector abs. value= 0.494E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359698711680E+03 0.18348E-03 -0.88837E-01 57720 0.309E+00 0.198E-01
DAV: 2 -0.359700049142E+03 -0.13375E-02 -0.17262E-02 63663 0.390E-01 0.124E-01
DAV: 3 -0.359699936100E+03 0.11304E-03 -0.38159E-04 67659 0.787E-02 0.663E-02
DAV: 4 -0.359699932833E+03 0.32663E-05 -0.19947E-04 66894 0.501E-02 0.164E-02
DAV: 5 -0.359699933141E+03 -0.30746E-06 -0.37359E-05 58902 0.249E-02
369 F= -.35969993E+03 E0= -.35970390E+03 d E =-.103770E-02
trial-energy change: -0.001038 1 .order -0.001045 -0.001228 -0.000863
step: 0.4541(harm= 0.4541) dis= 0.01564 next Energy= -359.700961 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359694120645E+03 0.58122E-02 -0.49751E+00 57720 0.730E+00 0.473E-01
DAV: 2 -0.359701717872E+03 -0.75972E-02 -0.97165E-02 63726 0.925E-01 0.293E-01
DAV: 3 -0.359701090968E+03 0.62690E-03 -0.21243E-03 67641 0.185E-01 0.158E-01
DAV: 4 -0.359701062033E+03 0.28935E-04 -0.11018E-03 65769 0.118E-01 0.388E-02
DAV: 5 -0.359701064137E+03 -0.21042E-05 -0.21141E-04 69594 0.584E-02 0.187E-02
DAV: 6 -0.359701064822E+03 -0.68542E-06 -0.22571E-05 52755 0.160E-02
370 F= -.35970106E+03 E0= -.35970503E+03 d E =-.216938E-02
curvature: -12.34 expect dE=-0.122E+00 dE for cont linesearch -0.333E-05
trial: gam= 1.06244 g(F)= 0.986E-02 g(S)= 0.000E+00 ort = 0.365E-03 (trialstep = 0.173E+00)
search vector abs. value= 0.569E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359700138890E+03 0.92525E-03 -0.16776E+00 57720 0.424E+00 0.277E-01
DAV: 2 -0.359702695242E+03 -0.25564E-02 -0.32988E-02 63942 0.540E-01 0.169E-01
DAV: 3 -0.359702492136E+03 0.20311E-03 -0.77567E-04 67092 0.106E-01 0.900E-02
DAV: 4 -0.359702486737E+03 0.53989E-05 -0.33321E-04 66309 0.664E-02 0.224E-02
DAV: 5 -0.359702488913E+03 -0.21764E-05 -0.65524E-05 68946 0.309E-02
371 F= -.35970249E+03 E0= -.35970646E+03 d E =-.142409E-02
trial-energy change: -0.001424 1 .order -0.001403 -0.001771 -0.001036
step: 0.4164(harm= 0.4164) dis= 0.01538 next Energy= -359.703198 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359698504909E+03 0.39818E-02 -0.33302E+00 57720 0.597E+00 0.390E-01
DAV: 2 -0.359703609957E+03 -0.51050E-02 -0.65430E-02 63870 0.759E-01 0.239E-01
DAV: 3 -0.359703211882E+03 0.39807E-03 -0.15267E-03 67119 0.148E-01 0.127E-01
DAV: 4 -0.359703198530E+03 0.13352E-04 -0.64963E-04 65994 0.925E-02 0.314E-02
DAV: 5 -0.359703203052E+03 -0.45219E-05 -0.12748E-04 69675 0.430E-02 0.147E-02
DAV: 6 -0.359703202784E+03 0.26737E-06 -0.10791E-05 42684 0.114E-02
372 F= -.35970320E+03 E0= -.35970717E+03 d E =-.213796E-02
curvature: -11.55 expect dE=-0.115E+00 dE for cont linesearch -0.180E-05
trial: gam= 1.12072 g(F)= 0.993E-02 g(S)= 0.000E+00 ort =-0.298E-03 (trialstep = 0.174E+00)
search vector abs. value= 0.724E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359701680740E+03 0.15223E-02 -0.21283E+00 57720 0.477E+00 0.312E-01
DAV: 2 -0.359704888823E+03 -0.32081E-02 -0.41667E-02 63717 0.608E-01 0.191E-01
DAV: 3 -0.359704632206E+03 0.25662E-03 -0.97150E-04 67299 0.120E-01 0.102E-01
DAV: 4 -0.359704627792E+03 0.44144E-05 -0.43885E-04 65589 0.750E-02 0.258E-02
DAV: 5 -0.359704629587E+03 -0.17953E-05 -0.83241E-05 70134 0.358E-02
373 F= -.35970463E+03 E0= -.35970860E+03 d E =-.142680E-02
trial-energy change: -0.001427 1 .order -0.001404 -0.001670 -0.001138
step: 0.5460(harm= 0.5460) dis= 0.02330 next Energy= -359.705822 (dE=-0.262E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692222304E+03 0.12405E-01 -0.97030E+00 57720 0.102E+01 0.669E-01
DAV: 2 -0.359706997725E+03 -0.14775E-01 -0.19050E-01 63690 0.130E+00 0.409E-01
DAV: 3 -0.359705836865E+03 0.11609E-02 -0.44255E-03 67362 0.255E-01 0.220E-01
DAV: 4 -0.359705784919E+03 0.51946E-04 -0.19705E-03 65121 0.159E-01 0.555E-02
DAV: 5 -0.359705795222E+03 -0.10303E-04 -0.37442E-04 70170 0.754E-02 0.252E-02
DAV: 6 -0.359705794953E+03 0.26898E-06 -0.36721E-05 59613 0.204E-02
374 F= -.35970579E+03 E0= -.35970976E+03 d E =-.259217E-02
curvature: -20.59 expect dE=-0.278E+00 dE for cont linesearch -0.116E-04
trial: gam= 1.24857 g(F)= 0.135E-01 g(S)= 0.000E+00 ort =-0.639E-03 (trialstep = 0.158E+00)
search vector abs. value= 0.114E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359703697684E+03 0.20975E-02 -0.27210E+00 57720 0.541E+00 0.352E-01
DAV: 2 -0.359707840989E+03 -0.41433E-02 -0.53275E-02 63483 0.685E-01 0.218E-01
DAV: 3 -0.359707503102E+03 0.33789E-03 -0.11622E-03 67686 0.137E-01 0.117E-01
DAV: 4 -0.359707494278E+03 0.88241E-05 -0.61416E-04 65769 0.887E-02 0.291E-02
DAV: 5 -0.359707494781E+03 -0.50222E-06 -0.11778E-04 70134 0.437E-02 0.139E-02
DAV: 6 -0.359707494947E+03 -0.16631E-06 -0.12176E-05 43656 0.120E-02
375 F= -.35970749E+03 E0= -.35971146E+03 d E =-.169999E-02
trial-energy change: -0.001700 1 .order -0.001652 -0.002006 -0.001297
step: 0.3162(harm= 0.4466) dis= 0.01702 next Energy= -359.708196 (dE=-0.240E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359704656708E+03 0.28381E-02 -0.27461E+00 57720 0.543E+00 0.353E-01
DAV: 2 -0.359708816935E+03 -0.41602E-02 -0.53569E-02 63348 0.687E-01 0.219E-01
DAV: 3 -0.359708474191E+03 0.34274E-03 -0.11715E-03 67686 0.138E-01 0.118E-01
DAV: 4 -0.359708464581E+03 0.96096E-05 -0.61913E-04 65832 0.889E-02 0.292E-02
DAV: 5 -0.359708465071E+03 -0.49014E-06 -0.11809E-04 70044 0.438E-02 0.140E-02
DAV: 6 -0.359708465265E+03 -0.19392E-06 -0.12318E-05 43503 0.121E-02
376 F= -.35970847E+03 E0= -.35971244E+03 d E =-.267031E-02
curvature: -15.94 expect dE=-0.180E+00 dE for cont linesearch -0.175E-03
ZBRENT: increasing intervall
opt : 0.6332 next Energy= -359.708102 (dE=-0.231E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692925228E+03 0.15540E-01 -0.10976E+01 57720 0.108E+01 0.709E-01
DAV: 2 -0.359709612410E+03 -0.16687E-01 -0.21448E-01 63285 0.138E+00 0.438E-01
DAV: 3 -0.359708236171E+03 0.13762E-02 -0.47026E-03 67686 0.274E-01 0.237E-01
DAV: 4 -0.359708160017E+03 0.76154E-04 -0.24445E-03 65571 0.177E-01 0.588E-02
DAV: 5 -0.359708165055E+03 -0.50380E-05 -0.46416E-04 70323 0.860E-02 0.278E-02
DAV: 6 -0.359708165916E+03 -0.86076E-06 -0.50931E-05 64518 0.237E-02
377 F= -.35970817E+03 E0= -.35971214E+03 d E =-.237096E-02
curvature: 33.04 expect dE= 0.133E+01 dE for cont linesearch 0.105E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4337 next Energy= -359.708673 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359702762000E+03 0.54031E-02 -0.43427E+00 57720 0.682E+00 0.442E-01
DAV: 2 -0.359709264700E+03 -0.65027E-02 -0.83921E-02 63003 0.860E-01 0.275E-01
DAV: 3 -0.359708709973E+03 0.55473E-03 -0.18605E-03 67650 0.174E-01 0.147E-01
DAV: 4 -0.359708699078E+03 0.10896E-04 -0.97805E-04 65400 0.111E-01 0.366E-02
DAV: 5 -0.359708699650E+03 -0.57240E-06 -0.18476E-04 70017 0.550E-02 0.174E-02
DAV: 6 -0.359708700101E+03 -0.45105E-06 -0.20275E-05 51909 0.152E-02
378 F= -.35970870E+03 E0= -.35971267E+03 d E =-.290515E-02
curvature: -6.56 expect dE=-0.121E+00 dE for cont linesearch -0.185E-05
trial: gam= 1.27951 g(F)= 0.185E-01 g(S)= 0.000E+00 ort = 0.567E-03 (trialstep = 0.129E+00)
search vector abs. value= 0.189E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359706680726E+03 0.20189E-02 -0.30124E+00 57720 0.569E+00 0.367E-01
DAV: 2 -0.359711175375E+03 -0.44946E-02 -0.57812E-02 63339 0.714E-01 0.226E-01
DAV: 3 -0.359710803753E+03 0.37162E-03 -0.12782E-03 67236 0.142E-01 0.119E-01
DAV: 4 -0.359710797095E+03 0.66574E-05 -0.63090E-04 66354 0.898E-02 0.291E-02
DAV: 5 -0.359710797999E+03 -0.90408E-06 -0.11364E-04 69594 0.422E-02 0.141E-02
DAV: 6 -0.359710798158E+03 -0.15845E-06 -0.11388E-05 42207 0.117E-02
379 F= -.35971080E+03 E0= -.35971477E+03 d E =-.209806E-02
trial-energy change: -0.002098 1 .order -0.002108 -0.002469 -0.001747
step: 0.4402(harm= 0.4402) dis= 0.03017 next Energy= -359.712923 (dE=-0.422E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359688648055E+03 0.22150E-01 -0.17658E+01 57720 0.138E+01 0.900E-01
DAV: 2 -0.359715480026E+03 -0.26832E-01 -0.34319E-01 63528 0.174E+00 0.550E-01
DAV: 3 -0.359713290980E+03 0.21890E-02 -0.75615E-03 67560 0.343E-01 0.296E-01
DAV: 4 -0.359713176787E+03 0.11419E-03 -0.37078E-03 65706 0.219E-01 0.717E-02
DAV: 5 -0.359713189334E+03 -0.12547E-04 -0.67859E-04 69999 0.102E-01 0.345E-02
DAV: 6 -0.359713190385E+03 -0.10503E-05 -0.72404E-05 65040 0.281E-02
380 F= -.35971319E+03 E0= -.35971716E+03 d E =-.449028E-02
curvature: -21.63 expect dE=-0.266E+00 dE for cont linesearch -0.128E-04
trial: gam= 0.65007 g(F)= 0.123E-01 g(S)= 0.000E+00 ort = 0.106E-02 (trialstep = 0.191E+00)
search vector abs. value= 0.811E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359711327958E+03 0.18614E-02 -0.28556E+00 57720 0.553E+00 0.360E-01
DAV: 2 -0.359715616848E+03 -0.42889E-02 -0.55318E-02 63582 0.698E-01 0.222E-01
DAV: 3 -0.359715262725E+03 0.35412E-03 -0.12425E-03 67389 0.138E-01 0.117E-01
DAV: 4 -0.359715254928E+03 0.77975E-05 -0.58957E-04 65985 0.872E-02 0.284E-02
DAV: 5 -0.359715256307E+03 -0.13786E-05 -0.10623E-04 69675 0.404E-02 0.137E-02
DAV: 6 -0.359715256317E+03 -0.10919E-07 -0.10582E-05 42189 0.112E-02
381 F= -.35971526E+03 E0= -.35971923E+03 d E =-.206593E-02
trial-energy change: -0.002066 1 .order -0.002015 -0.002483 -0.001546
step: 0.3817(harm= 0.5062) dis= 0.01665 next Energy= -359.716079 (dE=-0.289E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359712441057E+03 0.28152E-02 -0.28472E+00 57720 0.552E+00 0.358E-01
DAV: 2 -0.359716708752E+03 -0.42677E-02 -0.55116E-02 63429 0.696E-01 0.221E-01
DAV: 3 -0.359716349512E+03 0.35924E-03 -0.12379E-03 67380 0.138E-01 0.117E-01
DAV: 4 -0.359716339897E+03 0.96150E-05 -0.59091E-04 65904 0.871E-02 0.284E-02
DAV: 5 -0.359716341416E+03 -0.15182E-05 -0.10653E-04 69549 0.405E-02 0.137E-02
DAV: 6 -0.359716341466E+03 -0.50513E-07 -0.10563E-05 41964 0.113E-02
382 F= -.35971634E+03 E0= -.35972031E+03 d E =-.315108E-02
curvature: -13.32 expect dE=-0.128E+00 dE for cont linesearch -0.145E-03
ZBRENT: increasing intervall
opt : 0.7632 next Energy= -359.715520 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359699925373E+03 0.16416E-01 -0.11385E+01 57720 0.110E+01 0.719E-01
DAV: 2 -0.359717148661E+03 -0.17223E-01 -0.22166E-01 63375 0.140E+00 0.443E-01
DAV: 3 -0.359715691429E+03 0.14572E-02 -0.49713E-03 67515 0.277E-01 0.237E-01
DAV: 4 -0.359715611419E+03 0.80010E-04 -0.23747E-03 65130 0.175E-01 0.575E-02
DAV: 5 -0.359715620489E+03 -0.90703E-05 -0.43083E-04 69576 0.807E-02 0.276E-02
DAV: 6 -0.359715621003E+03 -0.51434E-06 -0.45914E-05 64743 0.226E-02
383 F= -.35971562E+03 E0= -.35971959E+03 d E =-.243062E-02
curvature: 75.39 expect dE= 0.332E+01 dE for cont linesearch 0.506E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4913 next Energy= -359.716504 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359708574198E+03 0.70463E-02 -0.57796E+00 57720 0.787E+00 0.508E-01
DAV: 2 -0.359717290947E+03 -0.87167E-02 -0.11248E-01 63222 0.993E-01 0.316E-01
DAV: 3 -0.359716544769E+03 0.74618E-03 -0.25196E-03 67308 0.197E-01 0.168E-01
DAV: 4 -0.359716527052E+03 0.17716E-04 -0.12093E-03 64626 0.125E-01 0.409E-02
DAV: 5 -0.359716531061E+03 -0.40086E-05 -0.21868E-04 69333 0.582E-02 0.195E-02
DAV: 6 -0.359716531292E+03 -0.23087E-06 -0.22559E-05 52143 0.161E-02
384 F= -.35971653E+03 E0= -.35972050E+03 d E =-.334091E-02
curvature: -2.42 expect dE=-0.380E-01 dE for cont linesearch -0.105E-05
trial: gam= 1.37264 g(F)= 0.157E-01 g(S)= 0.000E+00 ort = 0.592E-03 (trialstep = 0.132E+00)
search vector abs. value= 0.154E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359714889289E+03 0.16418E-02 -0.25508E+00 57720 0.522E+00 0.339E-01
DAV: 2 -0.359718670119E+03 -0.37808E-02 -0.49154E-02 63078 0.657E-01 0.212E-01
DAV: 3 -0.359718342371E+03 0.32775E-03 -0.10902E-03 67965 0.132E-01 0.113E-01
DAV: 4 -0.359718331637E+03 0.10734E-04 -0.55923E-04 65913 0.847E-02 0.279E-02
DAV: 5 -0.359718332717E+03 -0.10804E-05 -0.10300E-04 68874 0.403E-02 0.132E-02
DAV: 6 -0.359718332899E+03 -0.18221E-06 -0.10844E-05 41334 0.113E-02
385 F= -.35971833E+03 E0= -.35972230E+03 d E =-.180161E-02
trial-energy change: -0.001802 1 .order -0.001812 -0.002170 -0.001454
step: 0.3991(harm= 0.3991) dis= 0.02319 next Energy= -359.719819 (dE=-0.329E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359705645151E+03 0.12688E-01 -0.10514E+01 57720 0.106E+01 0.693E-01
DAV: 2 -0.359721414667E+03 -0.15770E-01 -0.20402E-01 63285 0.134E+00 0.430E-01
DAV: 3 -0.359720071765E+03 0.13429E-02 -0.44993E-03 68055 0.266E-01 0.231E-01
DAV: 4 -0.359719993171E+03 0.78593E-04 -0.22972E-03 65571 0.172E-01 0.569E-02
DAV: 5 -0.359719998853E+03 -0.56814E-05 -0.42238E-04 69162 0.811E-02 0.269E-02
DAV: 6 -0.359719999634E+03 -0.78108E-06 -0.47890E-05 64473 0.228E-02
386 F= -.35972000E+03 E0= -.35972397E+03 d E =-.346834E-02
curvature: -18.71 expect dE=-0.328E+00 dE for cont linesearch -0.101E-04
trial: gam= 0.96797 g(F)= 0.175E-01 g(S)= 0.000E+00 ort = 0.912E-03 (trialstep = 0.185E+00)
search vector abs. value= 0.147E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359716454356E+03 0.35445E-02 -0.47867E+00 57720 0.714E+00 0.470E-01
DAV: 2 -0.359723514605E+03 -0.70602E-02 -0.92129E-02 63726 0.903E-01 0.289E-01
DAV: 3 -0.359722927170E+03 0.58743E-03 -0.21195E-03 67857 0.178E-01 0.154E-01
DAV: 4 -0.359722910520E+03 0.16650E-04 -0.99203E-04 65886 0.114E-01 0.381E-02
DAV: 5 -0.359722913373E+03 -0.28530E-05 -0.18173E-04 69711 0.532E-02 0.175E-02
DAV: 6 -0.359722913337E+03 0.36249E-07 -0.19178E-05 50262 0.147E-02
387 F= -.35972291E+03 E0= -.35972689E+03 d E =-.291370E-02
trial-energy change: -0.002914 1 .order -0.002842 -0.003413 -0.002272
step: 0.3912(harm= 0.5542) dis= 0.02095 next Energy= -359.724275 (dE=-0.427E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359716853822E+03 0.60596E-02 -0.59169E+00 57720 0.794E+00 0.523E-01
DAV: 2 -0.359725570437E+03 -0.87166E-02 -0.11381E-01 63690 0.100E+00 0.321E-01
DAV: 3 -0.359724840997E+03 0.72944E-03 -0.26201E-03 67884 0.198E-01 0.171E-01
DAV: 4 -0.359724815842E+03 0.25155E-04 -0.12262E-03 65787 0.126E-01 0.425E-02
DAV: 5 -0.359724819595E+03 -0.37535E-05 -0.22407E-04 69702 0.591E-02 0.195E-02
DAV: 6 -0.359724819621E+03 -0.26146E-07 -0.24054E-05 53061 0.164E-02
388 F= -.35972482E+03 E0= -.35972879E+03 d E =-.481999E-02
curvature: -17.75 expect dE=-0.196E+00 dE for cont linesearch -0.353E-03
ZBRENT: increasing intervall
opt : 0.8031 next Energy= -359.724214 (dE=-0.421E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359692122105E+03 0.32697E-01 -0.23646E+01 57720 0.159E+01 0.106E+00
DAV: 2 -0.359727465569E+03 -0.35343E-01 -0.46029E-01 63726 0.202E+00 0.643E-01
DAV: 3 -0.359724568735E+03 0.28968E-02 -0.10589E-02 68397 0.395E-01 0.350E-01
DAV: 4 -0.359724371386E+03 0.19735E-03 -0.49071E-03 65796 0.254E-01 0.876E-02
DAV: 5 -0.359724398377E+03 -0.26991E-04 -0.90129E-04 69666 0.117E-01 0.395E-02
DAV: 6 -0.359724398766E+03 -0.38881E-06 -0.10134E-04 64491 0.331E-02 0.221E-02
DAV: 7 -0.359724396716E+03 0.20497E-05 -0.18270E-05 47337 0.180E-02
389 F= -.35972440E+03 E0= -.35972837E+03 d E =-.439708E-02
curvature: 30.50 expect dE= 0.148E+01 dE for cont linesearch 0.123E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5612 next Energy= -359.725278 (dE=-0.528E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359714323907E+03 0.10075E-01 -0.81581E+00 57720 0.932E+00 0.611E-01
DAV: 2 -0.359726358866E+03 -0.12035E-01 -0.15686E-01 63519 0.118E+00 0.377E-01
DAV: 3 -0.359725349041E+03 0.10098E-02 -0.36153E-03 67857 0.233E-01 0.200E-01
DAV: 4 -0.359725329856E+03 0.19184E-04 -0.16897E-03 65001 0.148E-01 0.494E-02
DAV: 5 -0.359725334094E+03 -0.42376E-05 -0.31552E-04 69693 0.705E-02 0.228E-02
DAV: 6 -0.359725334089E+03 0.47894E-08 -0.33675E-05 58425 0.192E-02
390 F= -.35972533E+03 E0= -.35972931E+03 d E =-.533446E-02
curvature: -11.40 expect dE=-0.239E+00 dE for cont linesearch -0.288E-05
trial: gam= 1.30287 g(F)= 0.210E-01 g(S)= 0.000E+00 ort = 0.609E-03 (trialstep = 0.152E+00)
search vector abs. value= 0.251E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359720647352E+03 0.46867E-02 -0.54988E+00 57720 0.766E+00 0.500E-01
DAV: 2 -0.359728744652E+03 -0.80973E-02 -0.10532E-01 62868 0.964E-01 0.309E-01
DAV: 3 -0.359728051367E+03 0.69329E-03 -0.23924E-03 67749 0.192E-01 0.164E-01
DAV: 4 -0.359728029187E+03 0.22180E-04 -0.11420E-03 65202 0.121E-01 0.407E-02
DAV: 5 -0.359728032310E+03 -0.31226E-05 -0.20828E-04 69459 0.573E-02 0.190E-02
DAV: 6 -0.359728032491E+03 -0.18118E-06 -0.22265E-05 51405 0.161E-02
391 F= -.35972803E+03 E0= -.35973201E+03 d E =-.269840E-02
trial-energy change: -0.002698 1 .order -0.002694 -0.003309 -0.002079
step: 0.4089(harm= 0.4089) dis= 0.02725 next Energy= -359.729784 (dE=-0.445E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359708673309E+03 0.19359E-01 -0.15710E+01 57720 0.129E+01 0.853E-01
DAV: 2 -0.359732224783E+03 -0.23551E-01 -0.30483E-01 63141 0.164E+00 0.525E-01
DAV: 3 -0.359730259924E+03 0.19649E-02 -0.68860E-03 68019 0.324E-01 0.283E-01
DAV: 4 -0.359730143487E+03 0.11644E-03 -0.32926E-03 65301 0.207E-01 0.699E-02
DAV: 5 -0.359730156649E+03 -0.13162E-04 -0.60394E-04 69621 0.971E-02 0.325E-02
DAV: 6 -0.359730157155E+03 -0.50602E-06 -0.67586E-05 64617 0.274E-02
392 F= -.35973016E+03 E0= -.35973413E+03 d E =-.482307E-02
curvature: -23.60 expect dE=-0.539E+00 dE for cont linesearch -0.204E-04
trial: gam= 0.91144 g(F)= 0.228E-01 g(S)= 0.000E+00 ort = 0.147E-02 (trialstep = 0.203E+00)
search vector abs. value= 0.211E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359722807108E+03 0.73495E-02 -0.82267E+00 57720 0.939E+00 0.613E-01
DAV: 2 -0.359735124689E+03 -0.12318E-01 -0.15869E-01 63375 0.118E+00 0.382E-01
DAV: 3 -0.359734071733E+03 0.10530E-02 -0.34325E-03 68217 0.236E-01 0.204E-01
DAV: 4 -0.359734030222E+03 0.41511E-04 -0.17826E-03 65751 0.152E-01 0.497E-02
DAV: 5 -0.359734032287E+03 -0.20653E-05 -0.31774E-04 68946 0.704E-02 0.240E-02
DAV: 6 -0.359734032829E+03 -0.54220E-06 -0.37100E-05 61089 0.202E-02
393 F= -.35973403E+03 E0= -.35973800E+03 d E =-.387567E-02
trial-energy change: -0.003876 1 .order -0.003767 -0.004914 -0.002620
step: 0.3583(harm= 0.4356) dis= 0.02053 next Energy= -359.735078 (dE=-0.492E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359728953282E+03 0.50790E-02 -0.47664E+00 57720 0.714E+00 0.466E-01
DAV: 2 -0.359736031928E+03 -0.70786E-02 -0.91416E-02 63393 0.896E-01 0.290E-01
DAV: 3 -0.359735426548E+03 0.60538E-03 -0.19843E-03 68109 0.180E-01 0.154E-01
DAV: 4 -0.359735412218E+03 0.14330E-04 -0.10312E-03 65805 0.115E-01 0.377E-02
DAV: 5 -0.359735412654E+03 -0.43670E-06 -0.18362E-04 68874 0.537E-02 0.183E-02
DAV: 6 -0.359735412896E+03 -0.24123E-06 -0.20909E-05 50892 0.154E-02
394 F= -.35973541E+03 E0= -.35973938E+03 d E =-.525574E-02
curvature: -16.93 expect dE=-0.227E+00 dE for cont linesearch -0.136E-03
ZBRENT: extrapolating
opt : 0.4312 next Energy= -359.735563 (dE=-0.541E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359734160047E+03 0.12526E-02 -0.10585E+00 57720 0.337E+00 0.219E-01
DAV: 2 -0.359735715306E+03 -0.15553E-02 -0.20219E-02 63582 0.422E-01 0.137E-01
DAV: 3 -0.359735587869E+03 0.12744E-03 -0.43955E-04 68109 0.849E-02 0.722E-02
DAV: 4 -0.359735588952E+03 -0.10834E-05 -0.22912E-04 66372 0.543E-02 0.176E-02
DAV: 5 -0.359735588770E+03 0.18257E-06 -0.40375E-05 62196 0.255E-02
395 F= -.35973559E+03 E0= -.35973956E+03 d E =-.543161E-02
curvature: -18.68 expect dE=-0.367E+00 dE for cont linesearch -0.136E-08
trial: gam= 0.98185 g(F)= 0.196E-01 g(S)= 0.000E+00 ort =-0.124E-04 (trialstep = 0.249E+00)
search vector abs. value= 0.206E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359723067101E+03 0.12522E-01 -0.12009E+01 57720 0.113E+01 0.742E-01
DAV: 2 -0.359740810566E+03 -0.17743E-01 -0.22876E-01 63267 0.142E+00 0.458E-01
DAV: 3 -0.359739306143E+03 0.15044E-02 -0.49961E-03 68109 0.282E-01 0.246E-01
DAV: 4 -0.359739253049E+03 0.53094E-04 -0.25687E-03 65508 0.182E-01 0.604E-02
DAV: 5 -0.359739254147E+03 -0.10979E-05 -0.45074E-04 69036 0.845E-02 0.287E-02
DAV: 6 -0.359739255418E+03 -0.12709E-05 -0.57253E-05 64437 0.250E-02
396 F= -.35973926E+03 E0= -.35974323E+03 d E =-.366665E-02
trial-energy change: -0.003667 1 .order -0.003558 -0.004886 -0.002231
step: 0.3992(harm= 0.4582) dis= 0.02235 next Energy= -359.739953 (dE=-0.436E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359734321028E+03 0.49331E-02 -0.43787E+00 57720 0.684E+00 0.446E-01
DAV: 2 -0.359740742086E+03 -0.64211E-02 -0.83123E-02 63267 0.855E-01 0.277E-01
DAV: 3 -0.359740198035E+03 0.54405E-03 -0.18178E-03 67938 0.171E-01 0.147E-01
DAV: 4 -0.359740194636E+03 0.33994E-05 -0.93622E-04 65688 0.110E-01 0.359E-02
DAV: 5 -0.359740193810E+03 0.82559E-06 -0.16335E-04 68982 0.510E-02 0.173E-02
DAV: 6 -0.359740194105E+03 -0.29495E-06 -0.19630E-05 48624 0.150E-02
397 F= -.35974019E+03 E0= -.35974417E+03 d E =-.460534E-02
curvature: -22.10 expect dE=-0.320E+00 dE for cont linesearch -0.720E-04
trial: gam= 0.49964 g(F)= 0.145E-01 g(S)= 0.000E+00 ort = 0.259E-02 (trialstep = 0.279E+00)
search vector abs. value= 0.530E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359737880561E+03 0.23132E-02 -0.39276E+00 57720 0.648E+00 0.424E-01
DAV: 2 -0.359743658504E+03 -0.57779E-02 -0.75561E-02 64230 0.820E-01 0.266E-01
DAV: 3 -0.359743141060E+03 0.51744E-03 -0.17843E-03 68289 0.165E-01 0.142E-01
DAV: 4 -0.359743122618E+03 0.18442E-04 -0.86589E-04 66129 0.106E-01 0.352E-02
DAV: 5 -0.359743124066E+03 -0.14481E-05 -0.15710E-04 69531 0.504E-02 0.166E-02
DAV: 6 -0.359743124197E+03 -0.13125E-06 -0.18308E-05 46176 0.146E-02
398 F= -.35974312E+03 E0= -.35974710E+03 d E =-.293009E-02
trial-energy change: -0.002930 1 .order -0.002879 -0.004401 -0.001356
step: 0.3880(harm= 0.4033) dis= 0.01068 next Energy= -359.743392 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359742630687E+03 0.49338E-03 -0.59932E-01 57720 0.253E+00 0.166E-01
DAV: 2 -0.359743511449E+03 -0.88076E-03 -0.11585E-02 64338 0.321E-01 0.104E-01
DAV: 3 -0.359743438717E+03 0.72731E-04 -0.27187E-04 68280 0.642E-02 0.555E-02
DAV: 4 -0.359743438013E+03 0.70437E-06 -0.13262E-04 66606 0.417E-02 0.137E-02
DAV: 5 -0.359743437957E+03 0.55810E-07 -0.22986E-05 50775 0.199E-02
399 F= -.35974344E+03 E0= -.35974741E+03 d E =-.324385E-02
curvature: -6.68 expect dE=-0.758E-01 dE for cont linesearch -0.321E-05
trial: gam= 0.88422 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.505E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.427E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359740884122E+03 0.25539E-02 -0.36628E+00 57720 0.625E+00 0.409E-01
DAV: 2 -0.359746269691E+03 -0.53856E-02 -0.70402E-02 63627 0.790E-01 0.257E-01
DAV: 3 -0.359745814675E+03 0.45502E-03 -0.17147E-03 68505 0.159E-01 0.137E-01
DAV: 4 -0.359745799741E+03 0.14934E-04 -0.72947E-04 65823 0.986E-02 0.346E-02
DAV: 5 -0.359745804613E+03 -0.48711E-05 -0.13160E-04 69000 0.443E-02 0.156E-02
DAV: 6 -0.359745804155E+03 0.45728E-06 -0.13621E-05 43611 0.127E-02
400 F= -.35974580E+03 E0= -.35974978E+03 d E =-.236620E-02
trial-energy change: -0.002366 1 .order -0.002321 -0.003551 -0.001092
step: 0.4168(harm= 0.4344) dis= 0.01041 next Energy= -359.746017 (dE=-0.258E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359745327175E+03 0.47744E-03 -0.54552E-01 57720 0.241E+00 0.158E-01
DAV: 2 -0.359746118660E+03 -0.79148E-03 -0.10462E-02 64104 0.305E-01 0.989E-02
DAV: 3 -0.359746055974E+03 0.62687E-04 -0.25724E-04 68478 0.616E-02 0.527E-02
DAV: 4 -0.359746055141E+03 0.83211E-06 -0.10938E-04 66678 0.383E-02 0.133E-02
DAV: 5 -0.359746055669E+03 -0.52713E-06 -0.18750E-05 49263 0.173E-02
401 F= -.35974606E+03 E0= -.35975003E+03 d E =-.261771E-02
curvature: -7.72 expect dE=-0.851E-01 dE for cont linesearch -0.260E-05
trial: gam= 0.91646 g(F)= 0.110E-01 g(S)= 0.000E+00 ort = 0.379E-03 (trialstep = 0.324E+00)
search vector abs. value= 0.370E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359744010716E+03 0.20444E-02 -0.36704E+00 57720 0.626E+00 0.403E-01
DAV: 2 -0.359749330671E+03 -0.53200E-02 -0.69087E-02 63951 0.781E-01 0.254E-01
DAV: 3 -0.359748883974E+03 0.44670E-03 -0.15798E-03 69027 0.154E-01 0.133E-01
DAV: 4 -0.359748880921E+03 0.30538E-05 -0.70563E-04 66273 0.961E-02 0.321E-02
DAV: 5 -0.359748883123E+03 -0.22019E-05 -0.12136E-04 67929 0.434E-02 0.150E-02
DAV: 6 -0.359748882935E+03 0.18755E-06 -0.13032E-05 43134 0.125E-02
402 F= -.35974888E+03 E0= -.35975285E+03 d E =-.282727E-02
trial-energy change: -0.002827 1 .order -0.002784 -0.003684 -0.001885
step: 0.5928(harm= 0.6635) dis= 0.01535 next Energy= -359.749689 (dE=-0.363E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359746510620E+03 0.23725E-02 -0.25268E+00 57720 0.520E+00 0.334E-01
DAV: 2 -0.359750161010E+03 -0.36504E-02 -0.47615E-02 64059 0.648E-01 0.210E-01
DAV: 3 -0.359749855890E+03 0.30512E-03 -0.10904E-03 68991 0.128E-01 0.110E-01
DAV: 4 -0.359749854739E+03 0.11509E-05 -0.48971E-04 66453 0.802E-02 0.266E-02
DAV: 5 -0.359749856165E+03 -0.14266E-05 -0.84573E-05 68289 0.363E-02
403 F= -.35974986E+03 E0= -.35975383E+03 d E =-.380050E-02
curvature: -10.34 expect dE=-0.147E+00 dE for cont linesearch -0.375E-04
trial: gam= 1.22866 g(F)= 0.143E-01 g(S)= 0.000E+00 ort = 0.116E-02 (trialstep = 0.243E+00)
search vector abs. value= 0.576E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359748464150E+03 0.13906E-02 -0.32031E+00 57720 0.586E+00 0.375E-01
DAV: 2 -0.359753261966E+03 -0.47978E-02 -0.61048E-02 62943 0.729E-01 0.239E-01
DAV: 3 -0.359752868990E+03 0.39298E-03 -0.13168E-03 68991 0.147E-01 0.126E-01
DAV: 4 -0.359752870090E+03 -0.10991E-05 -0.66502E-04 66120 0.933E-02 0.306E-02
DAV: 5 -0.359752870814E+03 -0.72416E-06 -0.11398E-04 68118 0.426E-02 0.150E-02
DAV: 6 -0.359752871144E+03 -0.33028E-06 -0.14047E-05 42720 0.128E-02
404 F= -.35975287E+03 E0= -.35975684E+03 d E =-.301498E-02
trial-energy change: -0.003015 1 .order -0.002976 -0.003808 -0.002144
step: 0.5557(harm= 0.5557) dis= 0.01958 next Energy= -359.754213 (dE=-0.436E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359747049547E+03 0.58213E-02 -0.53202E+00 57720 0.756E+00 0.482E-01
DAV: 2 -0.359755036941E+03 -0.79874E-02 -0.10190E-01 62862 0.942E-01 0.309E-01
DAV: 3 -0.359754349571E+03 0.68737E-03 -0.22054E-03 69207 0.190E-01 0.164E-01
DAV: 4 -0.359754334060E+03 0.15511E-04 -0.11387E-03 66147 0.122E-01 0.400E-02
DAV: 5 -0.359754335888E+03 -0.18279E-05 -0.19576E-04 68019 0.560E-02 0.196E-02
DAV: 6 -0.359754336643E+03 -0.75494E-06 -0.25217E-05 50343 0.168E-02
405 F= -.35975434E+03 E0= -.35975831E+03 d E =-.448048E-02
curvature: -10.21 expect dE=-0.224E+00 dE for cont linesearch -0.402E-07
trial: gam= 1.69980 g(F)= 0.219E-01 g(S)= 0.000E+00 ort = 0.476E-04 (trialstep = 0.104E+00)
search vector abs. value= 0.169E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359754002527E+03 0.33336E-03 -0.17418E+00 57720 0.432E+00 0.276E-01
DAV: 2 -0.359756585816E+03 -0.25833E-02 -0.33146E-02 62592 0.537E-01 0.175E-01
DAV: 3 -0.359756381465E+03 0.20435E-03 -0.69757E-04 69036 0.105E-01 0.922E-02
DAV: 4 -0.359756384149E+03 -0.26838E-05 -0.35398E-04 66174 0.691E-02 0.217E-02
DAV: 5 -0.359756384637E+03 -0.48795E-06 -0.61690E-05 67110 0.309E-02
406 F= -.35975638E+03 E0= -.35976036E+03 d E =-.204799E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002048 1 .order -0.002013 -0.002294 -0.001733
step: 0.4173(harm= 0.4266) dis= 0.02596 next Energy= -359.759027 (dE=-0.469E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359737466583E+03 0.18918E-01 -0.15652E+01 57720 0.129E+01 0.834E-01
DAV: 2 -0.359761188398E+03 -0.23722E-01 -0.30090E-01 62655 0.162E+00 0.526E-01
DAV: 3 -0.359759229899E+03 0.19585E-02 -0.62962E-03 69540 0.315E-01 0.284E-01
DAV: 4 -0.359759131599E+03 0.98300E-04 -0.32360E-03 65904 0.209E-01 0.672E-02
DAV: 5 -0.359759140508E+03 -0.89087E-05 -0.57083E-04 67335 0.937E-02 0.325E-02
DAV: 6 -0.359759141980E+03 -0.14726E-05 -0.75669E-05 65247 0.282E-02
407 F= -.35975914E+03 E0= -.35976312E+03 d E =-.480534E-02
curvature: -16.35 expect dE=-0.319E+00 dE for cont linesearch -0.835E-06
trial: gam= 0.75448 g(F)= 0.195E-01 g(S)= 0.000E+00 ort = 0.294E-03 (trialstep = 0.167E+00)
search vector abs. value= 0.980E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359758337106E+03 0.80340E-03 -0.26238E+00 57720 0.529E+00 0.342E-01
DAV: 2 -0.359762284007E+03 -0.39469E-02 -0.50578E-02 63321 0.664E-01 0.215E-01
DAV: 3 -0.359761982173E+03 0.30183E-03 -0.11080E-03 68928 0.128E-01 0.115E-01
DAV: 4 -0.359761981360E+03 0.81249E-06 -0.51309E-04 65850 0.842E-02 0.275E-02
DAV: 5 -0.359761983826E+03 -0.24660E-05 -0.91816E-05 67794 0.370E-02
408 F= -.35976198E+03 E0= -.35976596E+03 d E =-.284185E-02
trial-energy change: -0.002842 1 .order -0.002790 -0.003298 -0.002283
step: 0.3871(harm= 0.5425) dis= 0.01864 next Energy= -359.763608 (dE=-0.447E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359757798211E+03 0.41831E-02 -0.45621E+00 57720 0.698E+00 0.451E-01
DAV: 2 -0.359764699324E+03 -0.69011E-02 -0.87869E-02 63285 0.875E-01 0.283E-01
DAV: 3 -0.359764171922E+03 0.52740E-03 -0.19004E-03 69117 0.168E-01 0.152E-01
DAV: 4 -0.359764165236E+03 0.66859E-05 -0.89389E-04 65697 0.111E-01 0.364E-02
DAV: 5 -0.359764169144E+03 -0.39086E-05 -0.16001E-04 67686 0.490E-02 0.170E-02
DAV: 6 -0.359764168870E+03 0.27377E-06 -0.17815E-05 44286 0.143E-02
409 F= -.35976417E+03 E0= -.35976814E+03 d E =-.502689E-02
curvature: -11.15 expect dE=-0.149E+00 dE for cont linesearch -0.352E-03
ZBRENT: increasing intervall
opt : 0.8275 next Energy= -359.763046 (dE=-0.390E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359737547538E+03 0.26622E-01 -0.18234E+01 57720 0.139E+01 0.907E-01
DAV: 2 -0.359765570444E+03 -0.28023E-01 -0.35641E-01 63420 0.176E+00 0.567E-01
DAV: 3 -0.359763342997E+03 0.22274E-02 -0.77402E-03 69639 0.338E-01 0.312E-01
DAV: 4 -0.359763187865E+03 0.15513E-03 -0.37170E-03 66111 0.227E-01 0.757E-02
DAV: 5 -0.359763208908E+03 -0.21043E-04 -0.67749E-04 67668 0.101E-01 0.347E-02
DAV: 6 -0.359763208781E+03 0.12676E-06 -0.82485E-05 65976 0.297E-02
410 F= -.35976321E+03 E0= -.35976718E+03 d E =-.406680E-02
curvature: 35.52 expect dE= 0.216E+01 dE for cont linesearch 0.413E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5381 next Energy= -359.764589 (dE=-0.545E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359753889380E+03 0.93195E-02 -0.78735E+00 57720 0.916E+00 0.587E-01
DAV: 2 -0.359765568801E+03 -0.11679E-01 -0.14992E-01 63075 0.114E+00 0.370E-01
DAV: 3 -0.359764654435E+03 0.91437E-03 -0.32889E-03 69009 0.221E-01 0.198E-01
DAV: 4 -0.359764623397E+03 0.31038E-04 -0.15072E-03 65247 0.143E-01 0.469E-02
DAV: 5 -0.359764631661E+03 -0.82640E-05 -0.27374E-04 68460 0.640E-02 0.221E-02
DAV: 6 -0.359764631465E+03 0.19608E-06 -0.30011E-05 56211 0.183E-02
411 F= -.35976463E+03 E0= -.35976860E+03 d E =-.548948E-02
curvature: -3.62 expect dE=-0.835E-01 dE for cont linesearch -0.127E-05
trial: gam= 1.19996 g(F)= 0.231E-01 g(S)= 0.000E+00 ort = 0.586E-03 (trialstep = 0.165E+00)
search vector abs. value= 0.144E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359762457773E+03 0.21739E-02 -0.37172E+00 57720 0.629E+00 0.404E-01
DAV: 2 -0.359768112589E+03 -0.56548E-02 -0.72451E-02 62976 0.792E-01 0.258E-01
DAV: 3 -0.359767654523E+03 0.45807E-03 -0.15453E-03 68784 0.156E-01 0.141E-01
DAV: 4 -0.359767638209E+03 0.16314E-04 -0.82045E-04 64986 0.105E-01 0.342E-02
DAV: 5 -0.359767641317E+03 -0.31078E-05 -0.14453E-04 68190 0.484E-02 0.164E-02
DAV: 6 -0.359767641725E+03 -0.40832E-06 -0.18346E-05 42882 0.145E-02
412 F= -.35976764E+03 E0= -.35977161E+03 d E =-.301026E-02
trial-energy change: -0.003010 1 .order -0.003008 -0.003916 -0.002099
step: 0.3548(harm= 0.3548) dis= 0.02107 next Energy= -359.768852 (dE=-0.422E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359761918000E+03 0.57233E-02 -0.49692E+00 57720 0.728E+00 0.470E-01
DAV: 2 -0.359769589985E+03 -0.76720E-02 -0.97742E-02 63312 0.919E-01 0.299E-01
DAV: 3 -0.359768974237E+03 0.61575E-03 -0.20707E-03 68910 0.180E-01 0.164E-01
DAV: 4 -0.359768947679E+03 0.26558E-04 -0.11147E-03 65346 0.123E-01 0.398E-02
DAV: 5 -0.359768951298E+03 -0.36183E-05 -0.19618E-04 68226 0.567E-02 0.191E-02
DAV: 6 -0.359768951949E+03 -0.65120E-06 -0.27078E-05 53178 0.170E-02
413 F= -.35976895E+03 E0= -.35977292E+03 d E =-.432048E-02
curvature: -10.71 expect dE=-0.192E+00 dE for cont linesearch -0.169E-05
trial: gam= 0.75407 g(F)= 0.179E-01 g(S)= 0.000E+00 ort = 0.475E-03 (trialstep = 0.203E+00)
search vector abs. value= 0.835E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359767192520E+03 0.17588E-02 -0.33047E+00 57723 0.594E+00 0.382E-01
DAV: 2 -0.359772293434E+03 -0.51009E-02 -0.64808E-02 63753 0.746E-01 0.241E-01
DAV: 3 -0.359771899389E+03 0.39405E-03 -0.13041E-03 68943 0.144E-01 0.130E-01
DAV: 4 -0.359771896607E+03 0.27817E-05 -0.71194E-04 66066 0.101E-01 0.311E-02
DAV: 5 -0.359771898191E+03 -0.15833E-05 -0.12719E-04 67686 0.448E-02 0.155E-02
DAV: 6 -0.359771898431E+03 -0.24069E-06 -0.17780E-05 42873 0.141E-02
414 F= -.35977190E+03 E0= -.35977587E+03 d E =-.294648E-02
trial-energy change: -0.002946 1 .order -0.002897 -0.003698 -0.002097
step: 0.3978(harm= 0.4681) dis= 0.01846 next Energy= -359.772952 (dE=-0.400E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359768870775E+03 0.30274E-02 -0.30632E+00 57720 0.572E+00 0.367E-01
DAV: 2 -0.359773585765E+03 -0.47150E-02 -0.59968E-02 63744 0.718E-01 0.232E-01
DAV: 3 -0.359773220534E+03 0.36523E-03 -0.12061E-03 69000 0.139E-01 0.125E-01
DAV: 4 -0.359773218432E+03 0.21019E-05 -0.65932E-04 66246 0.968E-02 0.299E-02
DAV: 5 -0.359773219895E+03 -0.14626E-05 -0.11770E-04 67452 0.430E-02 0.150E-02
DAV: 6 -0.359773220102E+03 -0.20747E-06 -0.16312E-05 42837 0.135E-02
415 F= -.35977322E+03 E0= -.35977719E+03 d E =-.426815E-02
curvature: -9.96 expect dE=-0.115E+00 dE for cont linesearch -0.886E-04
ZBRENT: extrapolating
opt : 0.4676 next Energy= -359.773315 (dE=-0.436E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359772768599E+03 0.45130E-03 -0.39220E-01 57738 0.205E+00 0.132E-01
DAV: 2 -0.359773365550E+03 -0.59695E-03 -0.76632E-03 63834 0.257E-01 0.830E-02
DAV: 3 -0.359773323650E+03 0.41900E-04 -0.15386E-04 69045 0.497E-02 0.444E-02
DAV: 4 -0.359773325390E+03 -0.17404E-05 -0.83220E-05 66867 0.344E-02
416 F= -.35977333E+03 E0= -.35977730E+03 d E =-.437344E-02
curvature: -10.69 expect dE=-0.166E+00 dE for cont linesearch -0.671E-04
trial: gam= 0.90442 g(F)= 0.155E-01 g(S)= 0.000E+00 ort =-0.229E-02 (trialstep = 0.256E+00)
search vector abs. value= 0.694E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359769988729E+03 0.33349E-02 -0.44438E+00 57720 0.690E+00 0.441E-01
DAV: 2 -0.359776996816E+03 -0.70081E-02 -0.87817E-02 62298 0.864E-01 0.279E-01
DAV: 3 -0.359776465933E+03 0.53088E-03 -0.17122E-03 69396 0.167E-01 0.151E-01
DAV: 4 -0.359776458068E+03 0.78657E-05 -0.94312E-04 65463 0.116E-01 0.357E-02
DAV: 5 -0.359776460677E+03 -0.26090E-05 -0.16972E-04 66894 0.513E-02 0.180E-02
DAV: 6 -0.359776461025E+03 -0.34812E-06 -0.24130E-05 48309 0.161E-02
417 F= -.35977646E+03 E0= -.35978044E+03 d E =-.313563E-02
trial-energy change: -0.003136 1 .order -0.002823 -0.003432 -0.002214
step: 0.3934(harm= 0.7203) dis= 0.01691 next Energy= -359.777107 (dE=-0.378E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359775568520E+03 0.89216E-03 -0.12905E+00 57720 0.372E+00 0.237E-01
DAV: 2 -0.359777572747E+03 -0.20042E-02 -0.25398E-02 62574 0.465E-01 0.150E-01
DAV: 3 -0.359777430901E+03 0.14185E-03 -0.49698E-04 69261 0.895E-02 0.805E-02
DAV: 4 -0.359777433831E+03 -0.29294E-05 -0.26798E-04 66066 0.621E-02 0.188E-02
DAV: 5 -0.359777434577E+03 -0.74596E-06 -0.48048E-05 65148 0.272E-02
418 F= -.35977743E+03 E0= -.35978141E+03 d E =-.410919E-02
curvature: -9.41 expect dE=-0.119E+00 dE for cont linesearch -0.336E-03
ZBRENT: increasing intervall
opt : 0.6690 next Energy= -359.777791 (dE=-0.447E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359770360794E+03 0.70730E-02 -0.51555E+00 57720 0.743E+00 0.474E-01
DAV: 2 -0.359778487521E+03 -0.81267E-02 -0.10170E-01 62436 0.930E-01 0.299E-01
DAV: 3 -0.359777869585E+03 0.61794E-03 -0.19743E-03 69450 0.179E-01 0.162E-01
DAV: 4 -0.359777857357E+03 0.12228E-04 -0.10880E-03 65427 0.125E-01 0.383E-02
DAV: 5 -0.359777860072E+03 -0.27149E-05 -0.19677E-04 66903 0.552E-02 0.193E-02
DAV: 6 -0.359777860523E+03 -0.45064E-06 -0.28454E-05 54645 0.173E-02
419 F= -.35977786E+03 E0= -.35978184E+03 d E =-.453513E-02
curvature: -10.00 expect dE=-0.311E+00 dE for cont linesearch -0.783E-04
trial: gam= 2.08650 g(F)= 0.311E-01 g(S)= 0.000E+00 ort =-0.233E-02 (trialstep = 0.772E-01)
search vector abs. value= 0.304E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359777102913E+03 0.75716E-03 -0.17811E+00 57720 0.436E+00 0.278E-01
DAV: 2 -0.359779887930E+03 -0.27850E-02 -0.35119E-02 62448 0.547E-01 0.177E-01
DAV: 3 -0.359779690960E+03 0.19697E-03 -0.66652E-04 69000 0.105E-01 0.965E-02
DAV: 4 -0.359779694399E+03 -0.34392E-05 -0.39643E-04 65742 0.743E-02 0.230E-02
DAV: 5 -0.359779694599E+03 -0.20031E-06 -0.70858E-05 67317 0.342E-02
420 F= -.35977969E+03 E0= -.35978367E+03 d E =-.183408E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001834 1 .order -0.001798 -0.002021 -0.001574
step: 0.3087(harm= 0.3491) dis= 0.02786 next Energy= -359.782431 (dE=-0.457E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359758701034E+03 0.20993E-01 -0.16005E+01 57720 0.131E+01 0.840E-01
DAV: 2 -0.359784541966E+03 -0.25841E-01 -0.32069E-01 62574 0.165E+00 0.533E-01
DAV: 3 -0.359782577005E+03 0.19650E-02 -0.61117E-03 69540 0.319E-01 0.297E-01
DAV: 4 -0.359782448617E+03 0.12839E-03 -0.37383E-03 64995 0.228E-01 0.719E-02
DAV: 5 -0.359782452843E+03 -0.42263E-05 -0.66627E-04 67704 0.106E-01 0.351E-02
DAV: 6 -0.359782456679E+03 -0.38356E-05 -0.10308E-04 64455 0.323E-02 0.190E-02
DAV: 7 -0.359782454374E+03 0.23044E-05 -0.11543E-05 42891 0.156E-02
421 F= -.35978245E+03 E0= -.35978643E+03 d E =-.459385E-02
curvature: -19.84 expect dE=-0.470E+00 dE for cont linesearch -0.814E-04
trial: gam= 0.36068 g(F)= 0.237E-01 g(S)= 0.000E+00 ort = 0.353E-02 (trialstep = 0.123E+00)
search vector abs. value= 0.422E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359784069062E+03 -0.16124E-02 -0.66117E-01 57726 0.266E+00 0.173E-01
DAV: 2 -0.359785119264E+03 -0.10502E-02 -0.13618E-02 64041 0.345E-01 0.109E-01
DAV: 3 -0.359785042399E+03 0.76865E-04 -0.31252E-04 69954 0.678E-02 0.606E-02
DAV: 4 -0.359785040687E+03 0.17116E-05 -0.15036E-04 66282 0.459E-02 0.161E-02
DAV: 5 -0.359785041563E+03 -0.87586E-06 -0.24837E-05 55113 0.210E-02
422 F= -.35978504E+03 E0= -.35978902E+03 d E =-.258719E-02
trial-energy change: -0.002587 1 .order -0.002584 -0.003080 -0.002088
step: 0.3832(harm= 0.3832) dis= 0.01248 next Energy= -359.787235 (dE=-0.478E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359783002960E+03 0.20377E-02 -0.29271E+00 57720 0.560E+00 0.365E-01
DAV: 2 -0.359787728730E+03 -0.47258E-02 -0.60373E-02 64041 0.726E-01 0.230E-01
DAV: 3 -0.359787369421E+03 0.35931E-03 -0.13682E-03 70026 0.142E-01 0.128E-01
DAV: 4 -0.359787355614E+03 0.13808E-04 -0.66037E-04 65373 0.957E-02 0.336E-02
DAV: 5 -0.359787359837E+03 -0.42232E-05 -0.11361E-04 69594 0.440E-02 0.147E-02
DAV: 6 -0.359787360017E+03 -0.17960E-06 -0.15545E-05 42513 0.132E-02
423 F= -.35978736E+03 E0= -.35979133E+03 d E =-.490564E-02
curvature: -3.24 expect dE=-0.367E-01 dE for cont linesearch -0.293E-05
trial: gam= 0.54638 g(F)= 0.113E-01 g(S)= 0.000E+00 ort = 0.618E-03 (trialstep = 0.175E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359788224153E+03 -0.86432E-03 -0.46732E-01 57720 0.223E+00 0.145E-01
DAV: 2 -0.359789034347E+03 -0.81019E-03 -0.10102E-02 64545 0.290E-01 0.921E-02
DAV: 3 -0.359788979282E+03 0.55065E-04 -0.22458E-04 69945 0.556E-02 0.518E-02
DAV: 4 -0.359788975099E+03 0.41827E-05 -0.95805E-05 66165 0.388E-02
424 F= -.35978898E+03 E0= -.35979295E+03 d E =-.161508E-02
trial-energy change: -0.001615 1 .order -0.001535 -0.002042 -0.001028
step: 0.2771(harm= 0.3534) dis= 0.00487 next Energy= -359.789289 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359789259206E+03 -0.27992E-03 -0.15765E-01 57795 0.129E+00 0.865E-02
DAV: 2 -0.359789530939E+03 -0.27173E-03 -0.33676E-03 64995 0.168E-01 0.537E-02
DAV: 3 -0.359789514141E+03 0.16798E-04 -0.73090E-05 70392 0.325E-02 0.304E-02
DAV: 4 -0.359789513784E+03 0.35714E-06 -0.32747E-05 56904 0.226E-02
425 F= -.35978951E+03 E0= -.35979349E+03 d E =-.215377E-02
curvature: -1.71 expect dE=-0.116E-01 dE for cont linesearch -0.141E-03
ZBRENT: increasing intervall
opt : 0.4805 next Energy= -359.789692 (dE=-0.233E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359788706367E+03 0.80777E-03 -0.62842E-01 57720 0.258E+00 0.169E-01
DAV: 2 -0.359789785886E+03 -0.10795E-02 -0.13442E-02 64698 0.335E-01 0.107E-01
DAV: 3 -0.359789712583E+03 0.73303E-04 -0.29419E-04 69945 0.642E-02 0.600E-02
DAV: 4 -0.359789707773E+03 0.48103E-05 -0.13041E-04 66084 0.449E-02 0.153E-02
DAV: 5 -0.359789709515E+03 -0.17419E-05 -0.26224E-05 59010 0.190E-02
426 F= -.35978971E+03 E0= -.35979368E+03 d E =-.234950E-02
curvature: -2.17 expect dE=-0.380E-01 dE for cont linesearch -0.629E-04
trial: gam= 1.74789 g(F)= 0.175E-01 g(S)= 0.000E+00 ort =-0.200E-02 (trialstep = 0.755E-01)
search vector abs. value= 0.432E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359790302603E+03 -0.59483E-03 -0.26447E-01 57720 0.167E+00 0.106E-01
DAV: 2 -0.359790729036E+03 -0.42643E-03 -0.53014E-03 64149 0.210E-01 0.674E-02
DAV: 3 -0.359790703647E+03 0.25389E-04 -0.99180E-05 70071 0.396E-02 0.375E-02
DAV: 4 -0.359790704680E+03 -0.10334E-05 -0.55743E-05 65571 0.280E-02
427 F= -.35979070E+03 E0= -.35979468E+03 d E =-.995165E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000995 1 .order -0.000934 -0.001060 -0.000808
step: 0.3020(harm= 0.3179) dis= 0.00938 next Energy= -359.791940 (dE=-0.223E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359789197387E+03 0.15063E-02 -0.23822E+00 57720 0.502E+00 0.317E-01
DAV: 2 -0.359793038914E+03 -0.38415E-02 -0.47762E-02 64041 0.631E-01 0.203E-01
DAV: 3 -0.359792773703E+03 0.26521E-03 -0.91184E-04 69810 0.120E-01 0.114E-01
DAV: 4 -0.359792769190E+03 0.45128E-05 -0.52908E-04 65445 0.862E-02 0.275E-02
DAV: 5 -0.359792770258E+03 -0.10686E-05 -0.97856E-05 67371 0.406E-02
428 F= -.35979277E+03 E0= -.35979675E+03 d E =-.306074E-02
curvature: -4.87 expect dE=-0.860E-01 dE for cont linesearch -0.398E-03
ZBRENT: increasing intervall
opt : 0.7550 next Energy= -359.793307 (dE=-0.360E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359778301677E+03 0.14468E-01 -0.95129E+00 57720 0.100E+01 0.634E-01
DAV: 2 -0.359793946463E+03 -0.15645E-01 -0.19253E-01 64131 0.127E+00 0.406E-01
DAV: 3 -0.359792813247E+03 0.11332E-02 -0.36815E-03 70404 0.240E-01 0.229E-01
DAV: 4 -0.359792739282E+03 0.73964E-04 -0.21372E-03 64995 0.173E-01 0.553E-02
DAV: 5 -0.359792743911E+03 -0.46290E-05 -0.39232E-04 67731 0.814E-02 0.258E-02
DAV: 6 -0.359792745894E+03 -0.19822E-05 -0.57116E-05 64572 0.239E-02
429 F= -.35979275E+03 E0= -.35979672E+03 d E =-.303638E-02
curvature: -6.57 expect dE=-0.307E+00 dE for cont linesearch -0.639E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5186 next Energy= -359.793414 (dE=-0.370E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359789621969E+03 0.31219E-02 -0.25888E+00 57720 0.524E+00 0.326E-01
DAV: 2 -0.359793748854E+03 -0.41269E-02 -0.51704E-02 63816 0.656E-01 0.211E-01
DAV: 3 -0.359793451759E+03 0.29709E-03 -0.99328E-04 69810 0.124E-01 0.118E-01
DAV: 4 -0.359793448786E+03 0.29738E-05 -0.56065E-04 64224 0.889E-02 0.280E-02
DAV: 5 -0.359793451054E+03 -0.22685E-05 -0.10477E-04 66993 0.416E-02 0.133E-02
DAV: 6 -0.359793451524E+03 -0.47010E-06 -0.13475E-05 41694 0.122E-02
430 F= -.35979345E+03 E0= -.35979743E+03 d E =-.374201E-02
curvature: -6.62 expect dE=-0.181E+00 dE for cont linesearch -0.196E-05
trial: gam= 0.91037 g(F)= 0.274E-01 g(S)= 0.000E+00 ort = 0.358E-03 (trialstep = 0.164E+00)
search vector abs. value= 0.386E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359795258204E+03 -0.18071E-02 -0.11183E+00 57720 0.347E+00 0.213E-01
DAV: 2 -0.359797104405E+03 -0.18462E-02 -0.22940E-02 63771 0.436E-01 0.142E-01
DAV: 3 -0.359796961570E+03 0.14284E-03 -0.45292E-04 69756 0.880E-02 0.787E-02
DAV: 4 -0.359796953298E+03 0.82719E-05 -0.26033E-04 67209 0.592E-02 0.189E-02
DAV: 5 -0.359796955526E+03 -0.22285E-05 -0.45256E-05 63114 0.262E-02
431 F= -.35979696E+03 E0= -.35980093E+03 d E =-.350400E-02
trial-energy change: -0.003504 1 .order -0.003505 -0.004545 -0.002465
step: 0.3586(harm= 0.3586) dis= 0.01055 next Energy= -359.798417 (dE=-0.497E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359796024134E+03 0.92916E-03 -0.15719E+00 57720 0.411E+00 0.256E-01
DAV: 2 -0.359798674055E+03 -0.26499E-02 -0.32620E-02 63870 0.519E-01 0.169E-01
DAV: 3 -0.359798477232E+03 0.19682E-03 -0.63131E-04 69846 0.104E-01 0.939E-02
DAV: 4 -0.359798467154E+03 0.10078E-04 -0.37087E-04 67083 0.708E-02 0.225E-02
DAV: 5 -0.359798469918E+03 -0.27644E-05 -0.64777E-05 66489 0.315E-02
432 F= -.35979847E+03 E0= -.35980244E+03 d E =-.501839E-02
curvature: -2.50 expect dE=-0.454E-01 dE for cont linesearch -0.702E-06
trial: gam= 0.73419 g(F)= 0.181E-01 g(S)= 0.000E+00 ort = 0.329E-03 (trialstep = 0.203E+00)
search vector abs. value= 0.227E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359799474370E+03 -0.10072E-02 -0.10237E+00 57720 0.332E+00 0.207E-01
DAV: 2 -0.359801262162E+03 -0.17878E-02 -0.21952E-02 64545 0.424E-01 0.134E-01
DAV: 3 -0.359801146754E+03 0.11541E-03 -0.45638E-04 70467 0.809E-02 0.730E-02
DAV: 4 -0.359801139753E+03 0.70013E-05 -0.18165E-04 67029 0.529E-02 0.170E-02
DAV: 5 -0.359801143648E+03 -0.38955E-05 -0.36893E-05 66246 0.212E-02
433 F= -.35980114E+03 E0= -.35980512E+03 d E =-.267373E-02
trial-energy change: -0.002674 1 .order -0.002668 -0.003732 -0.001605
step: 0.3562(harm= 0.3562) dis= 0.00794 next Energy= -359.801744 (dE=-0.327E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359800825194E+03 0.31456E-03 -0.58293E-01 57726 0.251E+00 0.156E-01
DAV: 2 -0.359801833364E+03 -0.10082E-02 -0.12409E-02 64608 0.319E-01 0.100E-01
DAV: 3 -0.359801768959E+03 0.64404E-04 -0.25651E-04 70611 0.609E-02 0.546E-02
DAV: 4 -0.359801765670E+03 0.32898E-05 -0.10317E-04 66984 0.397E-02 0.127E-02
DAV: 5 -0.359801767655E+03 -0.19854E-05 -0.19572E-05 49659 0.160E-02
434 F= -.35980177E+03 E0= -.35980574E+03 d E =-.329774E-02
curvature: -2.20 expect dE=-0.250E-01 dE for cont linesearch -0.773E-09
trial: gam= 0.63874 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.893E-05 (trialstep = 0.234E+00)
search vector abs. value= 0.104E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359802824797E+03 -0.10591E-02 -0.61884E-01 57720 0.258E+00 0.161E-01
DAV: 2 -0.359803859381E+03 -0.10346E-02 -0.12928E-02 65256 0.330E-01 0.104E-01
DAV: 3 -0.359803796841E+03 0.62540E-04 -0.24855E-04 70512 0.604E-02 0.587E-02
DAV: 4 -0.359803796863E+03 -0.21855E-07 -0.13410E-04 66804 0.443E-02 0.138E-02
DAV: 5 -0.359803797821E+03 -0.95748E-06 -0.23454E-05 54249 0.199E-02
435 F= -.35980380E+03 E0= -.35980777E+03 d E =-.203017E-02
trial-energy change: -0.002030 1 .order -0.002000 -0.002662 -0.001339
step: 0.4700(harm= 0.4700) dis= 0.00696 next Energy= -359.804445 (dE=-0.268E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359803509222E+03 0.28764E-03 -0.63298E-01 57720 0.261E+00 0.163E-01
DAV: 2 -0.359804569878E+03 -0.10607E-02 -0.13236E-02 65274 0.334E-01 0.105E-01
DAV: 3 -0.359804506726E+03 0.63152E-04 -0.25418E-04 70593 0.610E-02 0.595E-02
DAV: 4 -0.359804507333E+03 -0.60687E-06 -0.13690E-04 66768 0.446E-02 0.139E-02
DAV: 5 -0.359804508294E+03 -0.96094E-06 -0.23874E-05 54519 0.202E-02
436 F= -.35980451E+03 E0= -.35980848E+03 d E =-.274064E-02
curvature: -2.14 expect dE=-0.275E-01 dE for cont linesearch -0.261E-09
trial: gam= 1.12783 g(F)= 0.128E-01 g(S)= 0.000E+00 ort =-0.356E-05 (trialstep = 0.201E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359805575156E+03 -0.10678E-02 -0.66438E-01 57720 0.267E+00 0.167E-01
DAV: 2 -0.359806695426E+03 -0.11203E-02 -0.14055E-02 64572 0.344E-01 0.109E-01
DAV: 3 -0.359806624002E+03 0.71424E-04 -0.28596E-04 70611 0.650E-02 0.622E-02
DAV: 4 -0.359806621833E+03 0.21691E-05 -0.15244E-04 66768 0.471E-02 0.155E-02
DAV: 5 -0.359806623484E+03 -0.16511E-05 -0.25656E-05 54933 0.207E-02
437 F= -.35980662E+03 E0= -.35981060E+03 d E =-.211519E-02
trial-energy change: -0.002115 1 .order -0.002087 -0.002579 -0.001595
step: 0.5279(harm= 0.5279) dis= 0.00934 next Energy= -359.807889 (dE=-0.338E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359805190670E+03 0.14312E-02 -0.17462E+00 57720 0.432E+00 0.270E-01
DAV: 2 -0.359808167614E+03 -0.29769E-02 -0.37210E-02 64527 0.559E-01 0.176E-01
DAV: 3 -0.359807970551E+03 0.19706E-03 -0.75833E-04 70377 0.106E-01 0.102E-01
DAV: 4 -0.359807958496E+03 0.12055E-04 -0.41447E-04 66471 0.775E-02 0.256E-02
DAV: 5 -0.359807963050E+03 -0.45539E-05 -0.72970E-05 67947 0.344E-02
438 F= -.35980796E+03 E0= -.35981194E+03 d E =-.345476E-02
curvature: -2.99 expect dE=-0.469E-01 dE for cont linesearch -0.542E-08
trial: gam= 1.22825 g(F)= 0.157E-01 g(S)= 0.000E+00 ort = 0.162E-04 (trialstep = 0.165E+00)
search vector abs. value= 0.234E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359808757564E+03 -0.79907E-03 -0.74599E-01 57720 0.281E+00 0.175E-01
DAV: 2 -0.359810060576E+03 -0.13030E-02 -0.15965E-02 64266 0.358E-01 0.113E-01
DAV: 3 -0.359809981645E+03 0.78930E-04 -0.28114E-04 70350 0.633E-02 0.629E-02
DAV: 4 -0.359809978084E+03 0.35612E-05 -0.14042E-04 66849 0.471E-02 0.134E-02
DAV: 5 -0.359809981060E+03 -0.29753E-05 -0.29386E-05 62655 0.185E-02
439 F= -.35980998E+03 E0= -.35981396E+03 d E =-.201801E-02
trial-energy change: -0.002018 1 .order -0.002007 -0.002590 -0.001424
step: 0.3662(harm= 0.3662) dis= 0.00827 next Energy= -359.810839 (dE=-0.288E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359809102546E+03 0.87554E-03 -0.11112E+00 57720 0.343E+00 0.212E-01
DAV: 2 -0.359811023504E+03 -0.19210E-02 -0.23629E-02 64329 0.436E-01 0.137E-01
DAV: 3 -0.359810899842E+03 0.12366E-03 -0.41710E-04 70395 0.773E-02 0.764E-02
DAV: 4 -0.359810891343E+03 0.84991E-05 -0.21120E-04 66858 0.577E-02 0.164E-02
DAV: 5 -0.359810895734E+03 -0.43910E-05 -0.44273E-05 66282 0.226E-02
440 F= -.35981090E+03 E0= -.35981487E+03 d E =-.293268E-02
curvature: -2.73 expect dE=-0.337E-01 dE for cont linesearch -0.647E-06
trial: gam= 0.76454 g(F)= 0.123E-01 g(S)= 0.000E+00 ort = 0.236E-03 (trialstep = 0.205E+00)
search vector abs. value= 0.150E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359811798849E+03 -0.90751E-03 -0.73832E-01 57720 0.281E+00 0.169E-01
DAV: 2 -0.359813058412E+03 -0.12596E-02 -0.15304E-02 64014 0.355E-01 0.111E-01
DAV: 3 -0.359812981968E+03 0.76444E-04 -0.27204E-04 71169 0.660E-02 0.615E-02
DAV: 4 -0.359812982470E+03 -0.50193E-06 -0.14418E-04 67497 0.454E-02 0.138E-02
DAV: 5 -0.359812984217E+03 -0.17477E-05 -0.24429E-05 54591 0.187E-02
441 F= -.35981298E+03 E0= -.35981696E+03 d E =-.208848E-02
trial-energy change: -0.002088 1 .order -0.002060 -0.002567 -0.001553
step: 0.5191(harm= 0.5191) dis= 0.00923 next Energy= -359.814143 (dE=-0.325E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359811490866E+03 0.14916E-02 -0.17284E+00 57720 0.429E+00 0.259E-01
DAV: 2 -0.359814438904E+03 -0.29480E-02 -0.35839E-02 64050 0.543E-01 0.170E-01
DAV: 3 -0.359814251557E+03 0.18735E-03 -0.64046E-04 71133 0.101E-01 0.944E-02
DAV: 4 -0.359814249239E+03 0.23178E-05 -0.34478E-04 67641 0.702E-02 0.214E-02
DAV: 5 -0.359814253469E+03 -0.42300E-05 -0.60316E-05 65814 0.291E-02
442 F= -.35981425E+03 E0= -.35981823E+03 d E =-.335773E-02
curvature: -3.11 expect dE=-0.444E-01 dE for cont linesearch -0.103E-05
trial: gam= 1.17414 g(F)= 0.143E-01 g(S)= 0.000E+00 ort = 0.223E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.221E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359815087879E+03 -0.83864E-03 -0.85587E-01 57720 0.301E+00 0.183E-01
DAV: 2 -0.359816568742E+03 -0.14809E-02 -0.17852E-02 63168 0.380E-01 0.121E-01
DAV: 3 -0.359816477844E+03 0.90898E-04 -0.28696E-04 71052 0.698E-02 0.694E-02
DAV: 4 -0.359816477194E+03 0.64935E-06 -0.20333E-04 67416 0.545E-02 0.156E-02
DAV: 5 -0.359816478531E+03 -0.13366E-05 -0.37058E-05 61125 0.239E-02
443 F= -.35981648E+03 E0= -.35982045E+03 d E =-.222506E-02
trial-energy change: -0.002225 1 .order -0.002196 -0.002642 -0.001749
step: 0.5368(harm= 0.5368) dis= 0.01158 next Energy= -359.818164 (dE=-0.391E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359812914256E+03 0.35629E-02 -0.32889E+00 57720 0.591E+00 0.359E-01
DAV: 2 -0.359818658148E+03 -0.57439E-02 -0.69191E-02 62970 0.746E-01 0.239E-01
DAV: 3 -0.359818279984E+03 0.37816E-03 -0.11276E-03 70962 0.138E-01 0.138E-01
DAV: 4 -0.359818263243E+03 0.16741E-04 -0.81973E-04 67182 0.109E-01 0.314E-02
DAV: 5 -0.359818268748E+03 -0.55047E-05 -0.15031E-04 67974 0.482E-02 0.168E-02
DAV: 6 -0.359818269953E+03 -0.12052E-05 -0.22856E-05 49578 0.152E-02
444 F= -.35981827E+03 E0= -.35982224E+03 d E =-.401648E-02
curvature: -4.08 expect dE=-0.793E-01 dE for cont linesearch -0.442E-06
trial: gam= 1.38447 g(F)= 0.194E-01 g(S)= 0.000E+00 ort = 0.155E-03 (trialstep = 0.126E+00)
search vector abs. value= 0.444E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359818985761E+03 -0.71701E-03 -0.84241E-01 57726 0.298E+00 0.183E-01
DAV: 2 -0.359820468146E+03 -0.14824E-02 -0.18044E-02 64536 0.380E-01 0.119E-01
DAV: 3 -0.359820381450E+03 0.86696E-04 -0.29356E-04 70071 0.649E-02 0.675E-02
DAV: 4 -0.359820381358E+03 0.92734E-07 -0.17108E-04 67470 0.523E-02 0.150E-02
DAV: 5 -0.359820384205E+03 -0.28478E-05 -0.34966E-05 63573 0.217E-02
445 F= -.35982038E+03 E0= -.35982436E+03 d E =-.211425E-02
trial-energy change: -0.002114 1 .order -0.002091 -0.002473 -0.001709
step: 0.4072(harm= 0.4072) dis= 0.01249 next Energy= -359.822272 (dE=-0.400E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359815401213E+03 0.49801E-02 -0.42097E+00 57720 0.665E+00 0.409E-01
DAV: 2 -0.359822832311E+03 -0.74311E-02 -0.90044E-02 64473 0.848E-01 0.266E-01
DAV: 3 -0.359822378673E+03 0.45364E-03 -0.14486E-03 70008 0.145E-01 0.152E-01
DAV: 4 -0.359822369587E+03 0.90864E-05 -0.87736E-04 66993 0.117E-01 0.339E-02
DAV: 5 -0.359822382425E+03 -0.12838E-04 -0.17425E-04 66147 0.490E-02 0.177E-02
DAV: 6 -0.359822382808E+03 -0.38301E-06 -0.25549E-05 53394 0.163E-02
446 F= -.35982238E+03 E0= -.35982636E+03 d E =-.411285E-02
curvature: -4.60 expect dE=-0.772E-01 dE for cont linesearch -0.491E-06
trial: gam= 0.85842 g(F)= 0.168E-01 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.182E+00)
search vector abs. value= 0.344E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359822778997E+03 -0.39657E-03 -0.13368E+00 57720 0.374E+00 0.230E-01
DAV: 2 -0.359825050469E+03 -0.22715E-02 -0.28003E-02 64320 0.476E-01 0.151E-01
DAV: 3 -0.359824916287E+03 0.13418E-03 -0.48627E-04 69369 0.842E-02 0.856E-02
DAV: 4 -0.359824921470E+03 -0.51822E-05 -0.28893E-04 67749 0.648E-02 0.201E-02
DAV: 5 -0.359824924329E+03 -0.28590E-05 -0.53318E-05 65913 0.286E-02
447 F= -.35982492E+03 E0= -.35982890E+03 d E =-.254152E-02
trial-energy change: -0.002542 1 .order -0.002517 -0.003088 -0.001946
step: 0.4923(harm= 0.4923) dis= 0.01325 next Energy= -359.826557 (dE=-0.417E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359820373976E+03 0.45475E-02 -0.38755E+00 57720 0.637E+00 0.392E-01
DAV: 2 -0.359827015842E+03 -0.66419E-02 -0.81440E-02 64356 0.811E-01 0.257E-01
DAV: 3 -0.359826615913E+03 0.39993E-03 -0.14044E-03 69432 0.144E-01 0.147E-01
DAV: 4 -0.359826628247E+03 -0.12335E-04 -0.85990E-04 67173 0.111E-01 0.348E-02
DAV: 5 -0.359826636173E+03 -0.79261E-05 -0.15802E-04 68208 0.496E-02 0.165E-02
DAV: 6 -0.359826637086E+03 -0.91247E-06 -0.21082E-05 51369 0.144E-02
448 F= -.35982664E+03 E0= -.35983061E+03 d E =-.425428E-02
curvature: -5.00 expect dE=-0.851E-01 dE for cont linesearch -0.895E-08
trial: gam= 1.01654 g(F)= 0.170E-01 g(S)= 0.000E+00 ort = 0.248E-04 (trialstep = 0.225E+00)
search vector abs. value= 0.373E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359826038573E+03 0.59760E-03 -0.22157E+00 57720 0.482E+00 0.291E-01
DAV: 2 -0.359829843475E+03 -0.38049E-02 -0.46505E-02 63339 0.608E-01 0.198E-01
DAV: 3 -0.359829591490E+03 0.25198E-03 -0.77447E-04 69792 0.112E-01 0.114E-01
DAV: 4 -0.359829590227E+03 0.12629E-05 -0.55086E-04 67425 0.877E-02 0.264E-02
DAV: 5 -0.359829593898E+03 -0.36707E-05 -0.10041E-04 68172 0.395E-02 0.134E-02
DAV: 6 -0.359829594737E+03 -0.83916E-06 -0.13464E-05 40893 0.117E-02
449 F= -.35982959E+03 E0= -.35983357E+03 d E =-.295765E-02
trial-energy change: -0.002958 1 .order -0.002922 -0.003844 -0.002001
step: 0.4701(harm= 0.4701) dis= 0.01315 next Energy= -359.830645 (dE=-0.401E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359826488200E+03 0.31057E-02 -0.26088E+00 57720 0.524E+00 0.316E-01
DAV: 2 -0.359831020843E+03 -0.45326E-02 -0.55290E-02 63393 0.661E-01 0.216E-01
DAV: 3 -0.359830719303E+03 0.30154E-03 -0.91754E-04 69819 0.123E-01 0.125E-01
DAV: 4 -0.359830716287E+03 0.30157E-05 -0.66358E-04 67344 0.963E-02 0.290E-02
DAV: 5 -0.359830720680E+03 -0.43929E-05 -0.12120E-04 68253 0.435E-02 0.146E-02
DAV: 6 -0.359830721781E+03 -0.11005E-05 -0.16769E-05 45222 0.129E-02
450 F= -.35983072E+03 E0= -.35983469E+03 d E =-.408469E-02
curvature: -5.14 expect dE=-0.102E+00 dE for cont linesearch -0.285E-08
trial: gam= 1.17172 g(F)= 0.198E-01 g(S)= 0.000E+00 ort = 0.144E-04 (trialstep = 0.192E+00)
search vector abs. value= 0.532E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359829790914E+03 0.92977E-03 -0.23900E+00 57720 0.501E+00 0.300E-01
DAV: 2 -0.359833929669E+03 -0.41388E-02 -0.50364E-02 64455 0.629E-01 0.201E-01
DAV: 3 -0.359833657263E+03 0.27241E-03 -0.77705E-04 70224 0.110E-01 0.113E-01
DAV: 4 -0.359833655990E+03 0.12729E-05 -0.49660E-04 67326 0.863E-02 0.239E-02
DAV: 5 -0.359833663879E+03 -0.78896E-05 -0.96533E-05 65571 0.351E-02
451 F= -.35983366E+03 E0= -.35983763E+03 d E =-.294210E-02
trial-energy change: -0.002942 1 .order -0.002887 -0.003821 -0.001954
step: 0.3454(harm= 0.3937) dis= 0.01162 next Energy= -359.834468 (dE=-0.375E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359832248658E+03 0.14073E-02 -0.15113E+00 57720 0.399E+00 0.239E-01
DAV: 2 -0.359834851448E+03 -0.26028E-02 -0.31562E-02 64617 0.498E-01 0.159E-01
DAV: 3 -0.359834687240E+03 0.16421E-03 -0.47965E-04 70341 0.876E-02 0.894E-02
DAV: 4 -0.359834690357E+03 -0.31171E-05 -0.30766E-04 67263 0.677E-02 0.188E-02
DAV: 5 -0.359834694933E+03 -0.45765E-05 -0.59507E-05 65544 0.276E-02
452 F= -.35983469E+03 E0= -.35983867E+03 d E =-.397315E-02
curvature: -4.97 expect dE=-0.645E-01 dE for cont linesearch -0.660E-04
ZBRENT: extrapolating
opt : 0.3996 next Energy= -359.834767 (dE=-0.405E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359834471460E+03 0.21890E-03 -0.19008E-01 57750 0.141E+00 0.850E-02
DAV: 2 -0.359834798776E+03 -0.32732E-03 -0.39442E-03 65013 0.176E-01 0.559E-02
DAV: 3 -0.359834779527E+03 0.19249E-04 -0.58650E-05 68217 0.309E-02 0.313E-02
DAV: 4 -0.359834780327E+03 -0.80027E-06 -0.37744E-05 64815 0.237E-02
453 F= -.35983478E+03 E0= -.35983875E+03 d E =-.405855E-02
curvature: -5.43 expect dE=-0.915E-01 dE for cont linesearch -0.145E-04
trial: gam= 0.84684 g(F)= 0.169E-01 g(S)= 0.000E+00 ort =-0.119E-02 (trialstep = 0.234E+00)
search vector abs. value= 0.396E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359833728313E+03 0.10512E-02 -0.26429E+00 57720 0.528E+00 0.314E-01
DAV: 2 -0.359838164947E+03 -0.44366E-02 -0.53925E-02 63357 0.657E-01 0.210E-01
DAV: 3 -0.359837875597E+03 0.28935E-03 -0.82626E-04 70107 0.117E-01 0.119E-01
DAV: 4 -0.359837884656E+03 -0.90595E-05 -0.57566E-04 67308 0.916E-02 0.254E-02
DAV: 5 -0.359837891735E+03 -0.70790E-05 -0.10830E-04 65715 0.392E-02 0.133E-02
DAV: 6 -0.359837892406E+03 -0.67092E-06 -0.12230E-05 41487 0.112E-02
454 F= -.35983789E+03 E0= -.35984186E+03 d E =-.311208E-02
trial-energy change: -0.003112 1 .order -0.002945 -0.003708 -0.002182
step: 0.3927(harm= 0.5680) dis= 0.01144 next Energy= -359.838686 (dE=-0.391E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359837086080E+03 0.80566E-03 -0.12204E+00 57720 0.359E+00 0.213E-01
DAV: 2 -0.359839129860E+03 -0.20438E-02 -0.24886E-02 63438 0.447E-01 0.143E-01
DAV: 3 -0.359838997545E+03 0.13232E-03 -0.38057E-04 70179 0.792E-02 0.802E-02
DAV: 4 -0.359839002080E+03 -0.45354E-05 -0.26189E-04 67578 0.619E-02 0.170E-02
DAV: 5 -0.359839005322E+03 -0.32414E-05 -0.49490E-05 65076 0.264E-02
455 F= -.35983901E+03 E0= -.35984298E+03 d E =-.422499E-02
curvature: -5.14 expect dE=-0.520E-01 dE for cont linesearch -0.233E-03
ZBRENT: increasing intervall
opt : 0.7105 next Energy= -359.838730 (dE=-0.395E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359831043181E+03 0.79589E-02 -0.48754E+00 57720 0.717E+00 0.428E-01
DAV: 2 -0.359839312739E+03 -0.82696E-02 -0.10017E-01 63411 0.895E-01 0.286E-01
DAV: 3 -0.359838769307E+03 0.54343E-03 -0.15356E-03 70089 0.160E-01 0.162E-01
DAV: 4 -0.359838778198E+03 -0.88910E-05 -0.10764E-03 67371 0.125E-01 0.350E-02
DAV: 5 -0.359838791538E+03 -0.13339E-04 -0.20281E-04 65904 0.536E-02 0.182E-02
DAV: 6 -0.359838792940E+03 -0.14029E-05 -0.23627E-05 52368 0.152E-02
456 F= -.35983879E+03 E0= -.35984277E+03 d E =-.401261E-02
curvature: 6.09 expect dE= 0.197E+00 dE for cont linesearch 0.573E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5228 next Energy= -359.839281 (dE=-0.450E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359836701602E+03 0.20899E-02 -0.17004E+00 57720 0.423E+00 0.249E-01
DAV: 2 -0.359839505100E+03 -0.28035E-02 -0.34077E-02 62955 0.524E-01 0.168E-01
DAV: 3 -0.359839311161E+03 0.19394E-03 -0.52670E-04 70062 0.921E-02 0.934E-02
DAV: 4 -0.359839306986E+03 0.41742E-05 -0.34830E-04 68181 0.712E-02 0.192E-02
DAV: 5 -0.359839311380E+03 -0.43937E-05 -0.65395E-05 64770 0.301E-02
457 F= -.35983931E+03 E0= -.35984328E+03 d E =-.453105E-02
curvature: -2.93 expect dE=-0.478E-01 dE for cont linesearch -0.217E-05
trial: gam= 0.96717 g(F)= 0.163E-01 g(S)= 0.000E+00 ort = 0.542E-03 (trialstep = 0.292E+00)
search vector abs. value= 0.388E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359835884077E+03 0.34229E-02 -0.40091E+00 57720 0.650E+00 0.389E-01
DAV: 2 -0.359842825728E+03 -0.69417E-02 -0.85069E-02 62031 0.825E-01 0.268E-01
DAV: 3 -0.359842344571E+03 0.48116E-03 -0.14261E-03 69315 0.151E-01 0.157E-01
DAV: 4 -0.359842319202E+03 0.25369E-04 -0.10528E-03 67398 0.122E-01 0.363E-02
DAV: 5 -0.359842328501E+03 -0.92993E-05 -0.19153E-04 68298 0.545E-02 0.186E-02
DAV: 6 -0.359842330432E+03 -0.19305E-05 -0.29038E-05 59091 0.165E-02
458 F= -.35984233E+03 E0= -.35984630E+03 d E =-.301905E-02
trial-energy change: -0.003019 1 .order -0.003037 -0.004914 -0.001160
step: 0.3817(harm= 0.3817) dis= 0.01071 next Energy= -359.842528 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359841898337E+03 0.43016E-03 -0.38377E-01 57720 0.201E+00 0.122E-01
DAV: 2 -0.359842577471E+03 -0.67913E-03 -0.82621E-03 62727 0.256E-01 0.829E-02
DAV: 3 -0.359842534682E+03 0.42788E-04 -0.13442E-04 69648 0.460E-02 0.482E-02
DAV: 4 -0.359842534316E+03 0.36622E-06 -0.97750E-05 67722 0.373E-02
459 F= -.35984253E+03 E0= -.35984651E+03 d E =-.322294E-02
curvature: -4.40 expect dE=-0.671E-01 dE for cont linesearch -0.223E-04
trial: gam= 0.94059 g(F)= 0.153E-01 g(S)= 0.000E+00 ort =-0.140E-02 (trialstep = 0.310E+00)
search vector abs. value= 0.356E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359839054121E+03 0.34806E-02 -0.41569E+00 57720 0.658E+00 0.401E-01
DAV: 2 -0.359846230236E+03 -0.71761E-02 -0.88281E-02 63483 0.834E-01 0.265E-01
DAV: 3 -0.359845801365E+03 0.42887E-03 -0.14827E-03 69351 0.145E-01 0.151E-01
DAV: 4 -0.359845809105E+03 -0.77404E-05 -0.84734E-04 67920 0.115E-01 0.344E-02
DAV: 5 -0.359845824627E+03 -0.15522E-04 -0.16655E-04 65832 0.474E-02 0.174E-02
DAV: 6 -0.359845825429E+03 -0.80175E-06 -0.23641E-05 53259 0.156E-02
460 F= -.35984583E+03 E0= -.35984980E+03 d E =-.329111E-02
trial-energy change: -0.003291 1 .order -0.003020 -0.004318 -0.001721
step: 0.4205(harm= 0.5149) dis= 0.01095 next Energy= -359.846146 (dE=-0.361E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359845396335E+03 0.42829E-03 -0.53343E-01 57720 0.236E+00 0.144E-01
DAV: 2 -0.359846306575E+03 -0.91024E-03 -0.11219E-02 63789 0.298E-01 0.948E-02
DAV: 3 -0.359846253223E+03 0.53352E-04 -0.18987E-04 69495 0.514E-02 0.532E-02
DAV: 4 -0.359846255214E+03 -0.19908E-05 -0.10143E-04 68019 0.401E-02 0.120E-02
DAV: 5 -0.359846257213E+03 -0.19987E-05 -0.19643E-05 50838 0.163E-02
461 F= -.35984626E+03 E0= -.35985023E+03 d E =-.372290E-02
curvature: -5.18 expect dE=-0.693E-01 dE for cont linesearch -0.465E-04
trial: gam= 0.76104 g(F)= 0.134E-01 g(S)= 0.000E+00 ort = 0.179E-02 (trialstep = 0.332E+00)
search vector abs. value= 0.222E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359844931602E+03 0.13236E-02 -0.29629E+00 57720 0.554E+00 0.333E-01
DAV: 2 -0.359849943123E+03 -0.50115E-02 -0.61916E-02 64590 0.701E-01 0.224E-01
DAV: 3 -0.359849613444E+03 0.32968E-03 -0.10654E-03 69837 0.125E-01 0.126E-01
DAV: 4 -0.359849613504E+03 -0.60145E-07 -0.59676E-04 68001 0.951E-02 0.282E-02
DAV: 5 -0.359849625105E+03 -0.11601E-04 -0.11520E-04 65364 0.389E-02 0.139E-02
DAV: 6 -0.359849625626E+03 -0.52073E-06 -0.13951E-05 42351 0.123E-02
462 F= -.35984963E+03 E0= -.35985360E+03 d E =-.336841E-02
trial-energy change: -0.003368 1 .order -0.003304 -0.004889 -0.001718
step: 0.4843(harm= 0.5117) dis= 0.00929 next Energy= -359.850027 (dE=-0.377E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359849103573E+03 0.52153E-03 -0.62670E-01 57720 0.255E+00 0.153E-01
DAV: 2 -0.359850158245E+03 -0.10547E-02 -0.13039E-02 64644 0.322E-01 0.103E-01
DAV: 3 -0.359850088583E+03 0.69663E-04 -0.22508E-04 70026 0.571E-02 0.571E-02
DAV: 4 -0.359850089135E+03 -0.55210E-06 -0.12255E-04 68046 0.433E-02 0.127E-02
DAV: 5 -0.359850091525E+03 -0.23901E-05 -0.23093E-05 53430 0.175E-02
463 F= -.35985009E+03 E0= -.35985406E+03 d E =-.383431E-02
curvature: -3.77 expect dE=-0.445E-01 dE for cont linesearch -0.665E-05
trial: gam= 1.02752 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.626E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.248E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359847591633E+03 0.24975E-02 -0.31428E+00 57720 0.571E+00 0.340E-01
DAV: 2 -0.359853057074E+03 -0.54654E-02 -0.66291E-02 63159 0.719E-01 0.235E-01
DAV: 3 -0.359852678200E+03 0.37887E-03 -0.10406E-03 69621 0.132E-01 0.135E-01
DAV: 4 -0.359852666048E+03 0.12152E-04 -0.75847E-04 68406 0.103E-01 0.294E-02
DAV: 5 -0.359852675502E+03 -0.94543E-05 -0.14604E-04 66741 0.445E-02 0.158E-02
DAV: 6 -0.359852676784E+03 -0.12813E-05 -0.16849E-05 43026 0.133E-02
464 F= -.35985268E+03 E0= -.35985665E+03 d E =-.258526E-02
trial-energy change: -0.002585 1 .order -0.002517 -0.004050 -0.000985
step: 0.4143(harm= 0.4295) dis= 0.00798 next Energy= -359.852813 (dE=-0.272E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359852452577E+03 0.22293E-03 -0.23758E-01 57738 0.157E+00 0.940E-02
DAV: 2 -0.359852871870E+03 -0.41929E-03 -0.50705E-03 63609 0.198E-01 0.649E-02
DAV: 3 -0.359852843309E+03 0.28561E-04 -0.78120E-05 69786 0.358E-02 0.369E-02
DAV: 4 -0.359852842949E+03 0.36028E-06 -0.56900E-05 66093 0.283E-02
465 F= -.35985284E+03 E0= -.35985682E+03 d E =-.275142E-02
curvature: -4.18 expect dE=-0.555E-01 dE for cont linesearch -0.392E-05
trial: gam= 1.09992 g(F)= 0.133E-01 g(S)= 0.000E+00 ort =-0.482E-03 (trialstep = 0.272E+00)
search vector abs. value= 0.312E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359851294946E+03 0.15484E-02 -0.27907E+00 57720 0.537E+00 0.322E-01
DAV: 2 -0.359856021617E+03 -0.47267E-02 -0.57799E-02 62430 0.671E-01 0.216E-01
DAV: 3 -0.359855726095E+03 0.29552E-03 -0.92048E-04 69702 0.118E-01 0.119E-01
DAV: 4 -0.359855733459E+03 -0.73640E-05 -0.54085E-04 68451 0.894E-02 0.248E-02
DAV: 5 -0.359855742745E+03 -0.92862E-05 -0.10032E-04 64752 0.359E-02 0.134E-02
DAV: 6 -0.359855743406E+03 -0.66031E-06 -0.12373E-05 41604 0.117E-02
466 F= -.35985574E+03 E0= -.35985972E+03 d E =-.290046E-02
trial-energy change: -0.002900 1 .order -0.002720 -0.003471 -0.001968
step: 0.4374(harm= 0.6289) dis= 0.00932 next Energy= -359.856380 (dE=-0.354E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359854995764E+03 0.74698E-03 -0.10258E+00 57720 0.325E+00 0.195E-01
DAV: 2 -0.359856728168E+03 -0.17324E-02 -0.21192E-02 62664 0.407E-01 0.131E-01
DAV: 3 -0.359856618461E+03 0.10971E-03 -0.33757E-04 69801 0.708E-02 0.714E-02
DAV: 4 -0.359856621228E+03 -0.27677E-05 -0.19364E-04 68523 0.535E-02 0.148E-02
DAV: 5 -0.359856624658E+03 -0.34292E-05 -0.35681E-05 61026 0.212E-02
467 F= -.35985662E+03 E0= -.35986060E+03 d E =-.378171E-02
curvature: -5.48 expect dE=-0.709E-01 dE for cont linesearch -0.161E-03
ZBRENT: increasing intervall
opt : 0.7677 next Energy= -359.856235 (dE=-0.339E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359849842039E+03 0.67792E-02 -0.40996E+00 57720 0.650E+00 0.390E-01
DAV: 2 -0.359856799665E+03 -0.69576E-02 -0.84921E-02 62502 0.814E-01 0.261E-01
DAV: 3 -0.359856359793E+03 0.43987E-03 -0.13494E-03 69747 0.142E-01 0.144E-01
DAV: 4 -0.359856364295E+03 -0.45027E-05 -0.79307E-04 68577 0.108E-01 0.302E-02
DAV: 5 -0.359856377882E+03 -0.13587E-04 -0.14839E-04 64923 0.435E-02 0.162E-02
DAV: 6 -0.359856378853E+03 -0.97045E-06 -0.18295E-05 49074 0.140E-02
468 F= -.35985638E+03 E0= -.35986035E+03 d E =-.353590E-02
curvature: 13.28 expect dE= 0.526E+00 dE for cont linesearch 0.104E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5628 next Energy= -359.856814 (dE=-0.397E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359854411525E+03 0.19664E-02 -0.15773E+00 57720 0.403E+00 0.239E-01
DAV: 2 -0.359857019587E+03 -0.26081E-02 -0.32045E-02 62085 0.502E-01 0.162E-01
DAV: 3 -0.359856841518E+03 0.17807E-03 -0.52055E-04 69657 0.874E-02 0.881E-02
DAV: 4 -0.359856843080E+03 -0.15627E-05 -0.29134E-04 68541 0.653E-02 0.179E-02
DAV: 5 -0.359856848313E+03 -0.52324E-05 -0.53245E-05 64335 0.257E-02
469 F= -.35985685E+03 E0= -.35986082E+03 d E =-.400536E-02
curvature: -2.42 expect dE=-0.491E-01 dE for cont linesearch -0.181E-05
trial: gam= 1.53375 g(F)= 0.203E-01 g(S)= 0.000E+00 ort = 0.483E-03 (trialstep = 0.136E+00)
search vector abs. value= 0.756E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359856667221E+03 0.17586E-03 -0.17140E+00 57720 0.419E+00 0.249E-01
DAV: 2 -0.359859510677E+03 -0.28435E-02 -0.34954E-02 60846 0.523E-01 0.169E-01
DAV: 3 -0.359859318317E+03 0.19236E-03 -0.55603E-04 69243 0.900E-02 0.929E-02
DAV: 4 -0.359859317287E+03 0.10300E-05 -0.33198E-04 68685 0.707E-02 0.192E-02
DAV: 5 -0.359859323241E+03 -0.59532E-05 -0.64996E-05 64680 0.288E-02
470 F= -.35985932E+03 E0= -.35986330E+03 d E =-.247493E-02
trial-energy change: -0.002475 1 .order -0.002473 -0.002870 -0.002076
step: 0.4932(harm= 0.4932) dis= 0.01635 next Energy= -359.862037 (dE=-0.519E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359843738846E+03 0.15578E-01 -0.11722E+01 57720 0.110E+01 0.661E-01
DAV: 2 -0.359863934001E+03 -0.20195E-01 -0.24459E-01 61134 0.138E+00 0.442E-01
DAV: 3 -0.359862616103E+03 0.13179E-02 -0.38357E-03 69324 0.238E-01 0.249E-01
DAV: 4 -0.359862591130E+03 0.24973E-04 -0.23775E-03 68685 0.189E-01 0.529E-02
DAV: 5 -0.359862632116E+03 -0.40985E-04 -0.47601E-04 65283 0.785E-02 0.282E-02
DAV: 6 -0.359862635264E+03 -0.31485E-05 -0.58206E-05 64932 0.242E-02
471 F= -.35986264E+03 E0= -.35986661E+03 d E =-.578695E-02
curvature: -8.86 expect dE=-0.182E+00 dE for cont linesearch -0.783E-04
trial: gam= 0.84995 g(F)= 0.206E-01 g(S)= 0.000E+00 ort = 0.259E-02 (trialstep = 0.208E+00)
search vector abs. value= 0.571E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359861335639E+03 0.12965E-02 -0.30412E+00 57720 0.559E+00 0.334E-01
DAV: 2 -0.359866493250E+03 -0.51576E-02 -0.63178E-02 62844 0.704E-01 0.231E-01
DAV: 3 -0.359866121998E+03 0.37125E-03 -0.10146E-03 69558 0.125E-01 0.131E-01
DAV: 4 -0.359866104519E+03 0.17479E-04 -0.72267E-04 68730 0.101E-01 0.284E-02
DAV: 5 -0.359866113146E+03 -0.86272E-05 -0.13732E-04 67056 0.440E-02 0.154E-02
DAV: 6 -0.359866114261E+03 -0.11145E-05 -0.17036E-05 45573 0.132E-02
472 F= -.35986611E+03 E0= -.35987009E+03 d E =-.347900E-02
trial-energy change: -0.003479 1 .order -0.003435 -0.004733 -0.002137
step: 0.3536(harm= 0.3787) dis= 0.01004 next Energy= -359.866879 (dE=-0.424E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359864647653E+03 0.14655E-02 -0.14977E+00 57720 0.392E+00 0.234E-01
DAV: 2 -0.359867195413E+03 -0.25478E-02 -0.31210E-02 62808 0.494E-01 0.162E-01
DAV: 3 -0.359867009222E+03 0.18619E-03 -0.49830E-04 69603 0.876E-02 0.921E-02
DAV: 4 -0.359867000003E+03 0.92190E-05 -0.35880E-04 68766 0.712E-02 0.200E-02
DAV: 5 -0.359867004209E+03 -0.42065E-05 -0.68274E-05 65697 0.311E-02
473 F= -.35986700E+03 E0= -.35987098E+03 d E =-.436895E-02
curvature: -4.64 expect dE=-0.722E-01 dE for cont linesearch -0.167E-04
trial: gam= 0.85852 g(F)= 0.156E-01 g(S)= 0.000E+00 ort = 0.143E-02 (trialstep = 0.237E+00)
search vector abs. value= 0.439E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359865468017E+03 0.15320E-02 -0.30647E+00 57720 0.560E+00 0.333E-01
DAV: 2 -0.359870519831E+03 -0.50518E-02 -0.62322E-02 62547 0.696E-01 0.227E-01
DAV: 3 -0.359870157955E+03 0.36188E-03 -0.10096E-03 70143 0.122E-01 0.125E-01
DAV: 4 -0.359870153471E+03 0.44839E-05 -0.62314E-04 68910 0.955E-02 0.267E-02
DAV: 5 -0.359870163240E+03 -0.97694E-05 -0.11842E-04 64752 0.391E-02 0.141E-02
DAV: 6 -0.359870164077E+03 -0.83708E-06 -0.13305E-05 41919 0.120E-02
474 F= -.35987016E+03 E0= -.35987414E+03 d E =-.315987E-02
trial-energy change: -0.003160 1 .order -0.003116 -0.003978 -0.002253
step: 0.4738(harm= 0.5464) dis= 0.01234 next Energy= -359.871335 (dE=-0.433E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359866940222E+03 0.32230E-02 -0.30651E+00 57720 0.560E+00 0.333E-01
DAV: 2 -0.359871960783E+03 -0.50206E-02 -0.62198E-02 62574 0.695E-01 0.228E-01
DAV: 3 -0.359871589061E+03 0.37172E-03 -0.10185E-03 70170 0.122E-01 0.125E-01
DAV: 4 -0.359871580466E+03 0.85957E-05 -0.62502E-04 68928 0.957E-02 0.268E-02
DAV: 5 -0.359871590414E+03 -0.99486E-05 -0.11874E-04 64716 0.391E-02 0.142E-02
DAV: 6 -0.359871591225E+03 -0.81015E-06 -0.13395E-05 42081 0.120E-02
475 F= -.35987159E+03 E0= -.35987557E+03 d E =-.458702E-02
curvature: -6.75 expect dE=-0.879E-01 dE for cont linesearch -0.702E-04
trial: gam= 0.73780 g(F)= 0.130E-01 g(S)= 0.000E+00 ort = 0.214E-02 (trialstep = 0.284E+00)
search vector abs. value= 0.255E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359870479882E+03 0.11105E-02 -0.25750E+00 57720 0.514E+00 0.307E-01
DAV: 2 -0.359874806606E+03 -0.43267E-02 -0.53375E-02 64617 0.642E-01 0.211E-01
DAV: 3 -0.359874472044E+03 0.33456E-03 -0.86814E-04 70035 0.113E-01 0.116E-01
DAV: 4 -0.359874457292E+03 0.14752E-04 -0.50264E-04 69099 0.849E-02 0.236E-02
DAV: 5 -0.359874467678E+03 -0.10386E-04 -0.97220E-05 64185 0.331E-02 0.126E-02
DAV: 6 -0.359874467843E+03 -0.16453E-06 -0.75009E-06 38634 0.944E-03
476 F= -.35987447E+03 E0= -.35987845E+03 d E =-.287662E-02
trial-energy change: -0.002877 1 .order -0.002842 -0.004154 -0.001529
step: 0.4500(harm= 0.4500) dis= 0.00985 next Energy= -359.874879 (dE=-0.329E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359873599709E+03 0.86797E-03 -0.87440E-01 57726 0.299E+00 0.178E-01
DAV: 2 -0.359875060038E+03 -0.14603E-02 -0.18030E-02 64671 0.373E-01 0.123E-01
DAV: 3 -0.359874946809E+03 0.11323E-03 -0.29349E-04 70125 0.657E-02 0.670E-02
DAV: 4 -0.359874943042E+03 0.37675E-05 -0.16856E-04 69117 0.492E-02 0.137E-02
DAV: 5 -0.359874946501E+03 -0.34589E-05 -0.32219E-05 60441 0.191E-02
477 F= -.35987495E+03 E0= -.35987893E+03 d E =-.335528E-02
curvature: -3.93 expect dE=-0.535E-01 dE for cont linesearch -0.731E-07
trial: gam= 1.19232 g(F)= 0.136E-01 g(S)= 0.000E+00 ort = 0.689E-04 (trialstep = 0.215E+00)
search vector abs. value= 0.376E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359873923701E+03 0.10193E-02 -0.21539E+00 57720 0.469E+00 0.278E-01
DAV: 2 -0.359877505027E+03 -0.35813E-02 -0.43944E-02 62079 0.583E-01 0.194E-01
DAV: 3 -0.359877226208E+03 0.27882E-03 -0.68646E-04 69414 0.104E-01 0.108E-01
DAV: 4 -0.359877220086E+03 0.61220E-05 -0.46362E-04 69252 0.788E-02 0.228E-02
DAV: 5 -0.359877227368E+03 -0.72822E-05 -0.87387E-05 64995 0.334E-02
478 F= -.35987723E+03 E0= -.35988121E+03 d E =-.228087E-02
trial-energy change: -0.002281 1 .order -0.002234 -0.002948 -0.001521
step: 0.3847(harm= 0.4443) dis= 0.00988 next Energy= -359.877850 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359875939916E+03 0.12802E-02 -0.13383E+00 57720 0.370E+00 0.220E-01
DAV: 2 -0.359878183239E+03 -0.22433E-02 -0.27414E-02 62259 0.460E-01 0.153E-01
DAV: 3 -0.359878014919E+03 0.16832E-03 -0.42405E-04 69459 0.819E-02 0.848E-02
DAV: 4 -0.359878014458E+03 0.46072E-06 -0.28712E-04 69243 0.620E-02 0.180E-02
DAV: 5 -0.359878018774E+03 -0.43161E-05 -0.54105E-05 63798 0.264E-02
479 F= -.35987802E+03 E0= -.35988200E+03 d E =-.307227E-02
curvature: -5.69 expect dE=-0.773E-01 dE for cont linesearch -0.527E-04
trial: gam= 0.74914 g(F)= 0.136E-01 g(S)= 0.000E+00 ort = 0.187E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.228E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359878101690E+03 -0.87232E-04 -0.17677E+00 57720 0.425E+00 0.254E-01
DAV: 2 -0.359881006214E+03 -0.29045E-02 -0.36206E-02 63969 0.536E-01 0.174E-01
DAV: 3 -0.359880775077E+03 0.23114E-03 -0.65925E-04 69450 0.961E-02 0.952E-02
DAV: 4 -0.359880769134E+03 0.59424E-05 -0.35254E-04 69252 0.709E-02 0.209E-02
DAV: 5 -0.359880776611E+03 -0.74765E-05 -0.63585E-05 64419 0.286E-02
480 F= -.35988078E+03 E0= -.35988476E+03 d E =-.275784E-02
trial-energy change: -0.002758 1 .order -0.002729 -0.003734 -0.001724
step: 0.4625(harm= 0.4625) dis= 0.00941 next Energy= -359.881486 (dE=-0.347E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359879574611E+03 0.11945E-02 -0.12994E+00 57720 0.364E+00 0.218E-01
DAV: 2 -0.359881718895E+03 -0.21443E-02 -0.26649E-02 63960 0.460E-01 0.149E-01
DAV: 3 -0.359881550279E+03 0.16862E-03 -0.47989E-04 69576 0.822E-02 0.816E-02
DAV: 4 -0.359881547179E+03 0.31002E-05 -0.25893E-04 69234 0.608E-02 0.179E-02
DAV: 5 -0.359881552630E+03 -0.54511E-05 -0.46911E-05 63528 0.245E-02
481 F= -.35988155E+03 E0= -.35988554E+03 d E =-.353386E-02
curvature: -3.51 expect dE=-0.414E-01 dE for cont linesearch -0.177E-07
trial: gam= 1.05757 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.339E-04 (trialstep = 0.249E+00)
search vector abs. value= 0.266E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359880717246E+03 0.82993E-03 -0.20378E+00 57720 0.454E+00 0.273E-01
DAV: 2 -0.359884116865E+03 -0.33996E-02 -0.41917E-02 62889 0.570E-01 0.186E-01
DAV: 3 -0.359883867954E+03 0.24891E-03 -0.70978E-04 69468 0.989E-02 0.997E-02
DAV: 4 -0.359883865549E+03 0.24053E-05 -0.36811E-04 68883 0.729E-02 0.214E-02
DAV: 5 -0.359883873388E+03 -0.78390E-05 -0.68622E-05 64707 0.282E-02
482 F= -.35988387E+03 E0= -.35988786E+03 d E =-.232076E-02
trial-energy change: -0.002321 1 .order -0.002277 -0.002950 -0.001604
step: 0.4666(harm= 0.5461) dis= 0.01046 next Energy= -359.884602 (dE=-0.305E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359882412443E+03 0.14531E-02 -0.15512E+00 57720 0.396E+00 0.238E-01
DAV: 2 -0.359884997814E+03 -0.25854E-02 -0.31829E-02 63042 0.497E-01 0.161E-01
DAV: 3 -0.359884809888E+03 0.18793E-03 -0.53401E-04 69576 0.860E-02 0.866E-02
DAV: 4 -0.359884809216E+03 0.67252E-06 -0.27929E-04 68937 0.634E-02 0.185E-02
DAV: 5 -0.359884815068E+03 -0.58527E-05 -0.52083E-05 64401 0.245E-02
483 F= -.35988482E+03 E0= -.35988880E+03 d E =-.326244E-02
curvature: -5.71 expect dE=-0.918E-01 dE for cont linesearch -0.722E-04
trial: gam= 1.06730 g(F)= 0.161E-01 g(S)= 0.000E+00 ort = 0.184E-02 (trialstep = 0.241E+00)
search vector abs. value= 0.324E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359884455535E+03 0.35368E-03 -0.22596E+00 57720 0.479E+00 0.288E-01
DAV: 2 -0.359888255162E+03 -0.37996E-02 -0.46687E-02 63933 0.602E-01 0.198E-01
DAV: 3 -0.359887968058E+03 0.28710E-03 -0.76692E-04 69882 0.108E-01 0.108E-01
DAV: 4 -0.359887968311E+03 -0.25347E-06 -0.45581E-04 68820 0.771E-02 0.233E-02
DAV: 5 -0.359887975768E+03 -0.74568E-05 -0.81229E-05 65121 0.323E-02
484 F= -.35988798E+03 E0= -.35989197E+03 d E =-.316070E-02
trial-energy change: -0.003161 1 .order -0.003116 -0.004349 -0.001882
step: 0.3968(harm= 0.4249) dis= 0.00915 next Energy= -359.888596 (dE=-0.378E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359887208503E+03 0.75981E-03 -0.94350E-01 57720 0.309E+00 0.187E-01
DAV: 2 -0.359888801725E+03 -0.15932E-02 -0.19498E-02 63987 0.389E-01 0.128E-01
DAV: 3 -0.359888685844E+03 0.11588E-03 -0.31718E-04 70062 0.692E-02 0.695E-02
DAV: 4 -0.359888688751E+03 -0.29068E-05 -0.18815E-04 68847 0.495E-02 0.150E-02
DAV: 5 -0.359888691614E+03 -0.28633E-05 -0.32942E-05 59712 0.209E-02
485 F= -.35988869E+03 E0= -.35989268E+03 d E =-.387655E-02
curvature: -3.72 expect dE=-0.379E-01 dE for cont linesearch -0.131E-04
trial: gam= 0.80903 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.272E+00)
search vector abs. value= 0.224E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359888105015E+03 0.58374E-03 -0.20139E+00 57720 0.451E+00 0.269E-01
DAV: 2 -0.359891420301E+03 -0.33153E-02 -0.40923E-02 62169 0.566E-01 0.184E-01
DAV: 3 -0.359891165049E+03 0.25525E-03 -0.66078E-04 68982 0.999E-02 0.991E-02
DAV: 4 -0.359891168766E+03 -0.37170E-05 -0.40327E-04 68676 0.743E-02 0.207E-02
DAV: 5 -0.359891175087E+03 -0.63207E-05 -0.73491E-05 64887 0.312E-02
486 F= -.35989118E+03 E0= -.35989517E+03 d E =-.248347E-02
trial-energy change: -0.002483 1 .order -0.002444 -0.003006 -0.001882
step: 0.7280(harm= 0.7280) dis= 0.01405 next Energy= -359.892712 (dE=-0.402E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359884147490E+03 0.70213E-02 -0.56448E+00 57720 0.755E+00 0.451E-01
DAV: 2 -0.359893512424E+03 -0.93649E-02 -0.11549E-01 62052 0.949E-01 0.309E-01
DAV: 3 -0.359892790187E+03 0.72224E-03 -0.18681E-03 69036 0.169E-01 0.168E-01
DAV: 4 -0.359892795405E+03 -0.52181E-05 -0.11545E-03 68658 0.126E-01 0.355E-02
DAV: 5 -0.359892814035E+03 -0.18630E-04 -0.21332E-04 64959 0.531E-02 0.176E-02
DAV: 6 -0.359892815600E+03 -0.15652E-05 -0.18237E-05 43179 0.145E-02
487 F= -.35989282E+03 E0= -.35989681E+03 d E =-.412399E-02
curvature: -7.37 expect dE=-0.154E+00 dE for cont linesearch -0.726E-07
trial: gam= 2.01614 g(F)= 0.208E-01 g(S)= 0.000E+00 ort =-0.469E-04 (trialstep = 0.874E-01)
search vector abs. value= 0.930E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359893175898E+03 -0.36186E-03 -0.86918E-01 57720 0.296E+00 0.177E-01
DAV: 2 -0.359894611812E+03 -0.14359E-02 -0.17737E-02 61161 0.372E-01 0.120E-01
DAV: 3 -0.359894503562E+03 0.10825E-03 -0.27981E-04 69126 0.635E-02 0.642E-02
DAV: 4 -0.359894506677E+03 -0.31146E-05 -0.16797E-04 68739 0.489E-02 0.133E-02
DAV: 5 -0.359894509348E+03 -0.26708E-05 -0.30737E-05 59235 0.199E-02
488 F= -.35989451E+03 E0= -.35989851E+03 d E =-.169375E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001694 1 .order -0.001656 -0.001812 -0.001500
step: 0.3496(harm= 0.5073) dis= 0.01362 next Energy= -359.898074 (dE=-0.526E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359885630275E+03 0.88764E-02 -0.78083E+00 57720 0.887E+00 0.533E-01
DAV: 2 -0.359898714049E+03 -0.13084E-01 -0.16124E-01 60879 0.112E+00 0.362E-01
DAV: 3 -0.359897729989E+03 0.98406E-03 -0.25505E-03 69135 0.193E-01 0.198E-01
DAV: 4 -0.359897739263E+03 -0.92744E-05 -0.15800E-03 68712 0.150E-01 0.421E-02
DAV: 5 -0.359897764539E+03 -0.25276E-04 -0.29998E-04 65004 0.627E-02 0.209E-02
DAV: 6 -0.359897767214E+03 -0.26749E-05 -0.33064E-05 60018 0.182E-02
489 F= -.35989777E+03 E0= -.35990177E+03 d E =-.495161E-02
curvature: -9.77 expect dE=-0.178E+00 dE for cont linesearch -0.501E-03
ZBRENT: increasing intervall
opt : 0.8741 next Energy= -359.896012 (dE=-0.320E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359844986952E+03 0.52778E-01 -0.31170E+01 57720 0.177E+01 0.109E+00
DAV: 2 -0.359900225077E+03 -0.55238E-01 -0.67332E-01 60918 0.227E+00 0.731E-01
DAV: 3 -0.359896068274E+03 0.41568E-02 -0.10867E-02 69189 0.397E-01 0.420E-01
DAV: 4 -0.359895858791E+03 0.20948E-03 -0.68673E-03 68658 0.316E-01 0.943E-02
DAV: 5 -0.359895985333E+03 -0.12654E-03 -0.13757E-03 65463 0.134E-01 0.451E-02
DAV: 6 -0.359895997472E+03 -0.12139E-04 -0.15834E-04 66201 0.398E-02 0.255E-02
DAV: 7 -0.359895993968E+03 0.35033E-05 -0.19224E-05 50100 0.223E-02
490 F= -.35989599E+03 E0= -.35990001E+03 d E =-.317837E-02
curvature: 34.21 expect dE= 0.328E+01 dE for cont linesearch 0.689E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5256 next Energy= -359.898375 (dE=-0.556E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359877332406E+03 0.18665E-01 -0.13790E+01 57720 0.118E+01 0.703E-01
DAV: 2 -0.359900182944E+03 -0.22851E-01 -0.28008E-01 60408 0.148E+00 0.480E-01
DAV: 3 -0.359898375336E+03 0.18076E-02 -0.45770E-03 68991 0.253E-01 0.257E-01
DAV: 4 -0.359898357659E+03 0.17677E-04 -0.25611E-03 68766 0.192E-01 0.513E-02
DAV: 5 -0.359898405103E+03 -0.47444E-04 -0.49412E-04 64869 0.762E-02 0.276E-02
DAV: 6 -0.359898409071E+03 -0.39676E-05 -0.53190E-05 66345 0.238E-02
491 F= -.35989841E+03 E0= -.35990242E+03 d E =-.559347E-02
curvature: -3.02 expect dE=-0.101E+00 dE for cont linesearch -0.209E-07
trial: gam= 1.49532 g(F)= 0.335E-01 g(S)= 0.000E+00 ort =-0.801E-04 (trialstep = 0.770E-01)
search vector abs. value= 0.211E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359898565183E+03 -0.16008E-03 -0.15217E+00 57720 0.391E+00 0.231E-01
DAV: 2 -0.359901004553E+03 -0.24394E-02 -0.30439E-02 60021 0.487E-01 0.160E-01
DAV: 3 -0.359900810701E+03 0.19385E-03 -0.47612E-04 68865 0.851E-02 0.865E-02
DAV: 4 -0.359900817119E+03 -0.64187E-05 -0.30998E-04 68718 0.649E-02 0.183E-02
DAV: 5 -0.359900821308E+03 -0.41882E-05 -0.55356E-05 64833 0.274E-02
492 F= -.35990082E+03 E0= -.35990483E+03 d E =-.241224E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002412 1 .order -0.002379 -0.002575 -0.002183
step: 0.3082(harm= 0.5059) dis= 0.01782 next Energy= -359.906864 (dE=-0.846E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359884379828E+03 0.16437E-01 -0.13690E+01 57720 0.117E+01 0.711E-01
DAV: 2 -0.359907408216E+03 -0.23028E-01 -0.28340E-01 60339 0.148E+00 0.482E-01
DAV: 3 -0.359905683478E+03 0.17247E-02 -0.44780E-03 69009 0.260E-01 0.269E-01
DAV: 4 -0.359905716925E+03 -0.33447E-04 -0.29282E-03 68748 0.201E-01 0.593E-02
DAV: 5 -0.359905761463E+03 -0.44538E-04 -0.53998E-04 66111 0.861E-02 0.298E-02
DAV: 6 -0.359905767181E+03 -0.57183E-05 -0.65700E-05 64842 0.252E-02
493 F= -.35990577E+03 E0= -.35990978E+03 d E =-.735811E-02
curvature: -12.59 expect dE=-0.218E+00 dE for cont linesearch -0.105E-02
ZBRENT: increasing intervall
opt : 0.7705 next Energy= -359.904950 (dE=-0.654E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359811483782E+03 0.94278E-01 -0.54597E+01 57720 0.234E+01 0.149E+00
DAV: 2 -0.359913152378E+03 -0.10167E+00 -0.12273E+00 60534 0.305E+00 0.984E-01
DAV: 3 -0.359905640702E+03 0.75117E-02 -0.20209E-02 69333 0.546E-01 0.589E-01
DAV: 4 -0.359904948981E+03 0.69172E-03 -0.13476E-02 68604 0.433E-01 0.141E-01
DAV: 5 -0.359905205852E+03 -0.25687E-03 -0.25698E-03 67461 0.189E-01 0.640E-02
DAV: 6 -0.359905236005E+03 -0.30153E-04 -0.33897E-04 65886 0.572E-02 0.357E-02
DAV: 7 -0.359905234974E+03 0.10309E-05 -0.41117E-05 61395 0.281E-02
494 F= -.35990523E+03 E0= -.35990926E+03 d E =-.682590E-02
curvature: 9.79 expect dE= 0.727E+00 dE for cont linesearch 0.105E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5248 next Energy= -359.907206 (dE=-0.880E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359883431505E+03 0.21804E-01 -0.15475E+01 57720 0.125E+01 0.745E-01
DAV: 2 -0.359909231474E+03 -0.25800E-01 -0.31605E-01 60006 0.157E+00 0.512E-01
DAV: 3 -0.359907224100E+03 0.20074E-02 -0.50552E-03 68820 0.269E-01 0.275E-01
DAV: 4 -0.359907208991E+03 0.15109E-04 -0.29091E-03 68880 0.201E-01 0.550E-02
DAV: 5 -0.359907258302E+03 -0.49311E-04 -0.53098E-04 64923 0.807E-02 0.301E-02
DAV: 6 -0.359907262725E+03 -0.44231E-05 -0.57860E-05 65976 0.246E-02
495 F= -.35990726E+03 E0= -.35991128E+03 d E =-.885365E-02
curvature: -13.38 expect dE=-0.428E+00 dE for cont linesearch -0.104E-07
trial: gam= 0.91450 g(F)= 0.320E-01 g(S)= 0.000E+00 ort =-0.406E-04 (trialstep = 0.167E+00)
search vector abs. value= 0.180E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359902118466E+03 0.51398E-02 -0.61874E+00 57720 0.790E+00 0.470E-01
DAV: 2 -0.359912186535E+03 -0.10068E-01 -0.12572E-01 61788 0.991E-01 0.323E-01
DAV: 3 -0.359911393271E+03 0.79326E-03 -0.20674E-03 69063 0.175E-01 0.177E-01
DAV: 4 -0.359911416540E+03 -0.23269E-04 -0.12330E-03 68838 0.132E-01 0.381E-02
DAV: 5 -0.359911441405E+03 -0.24865E-04 -0.22481E-04 65067 0.532E-02 0.196E-02
DAV: 6 -0.359911443394E+03 -0.19890E-05 -0.23553E-05 53457 0.158E-02
496 F= -.35991144E+03 E0= -.35991546E+03 d E =-.418067E-02
trial-energy change: -0.004181 1 .order -0.004136 -0.005320 -0.002952
step: 0.3355(harm= 0.3743) dis= 0.01797 next Energy= -359.912987 (dE=-0.572E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359903618115E+03 0.78233E-02 -0.63647E+00 57720 0.802E+00 0.480E-01
DAV: 2 -0.359914075078E+03 -0.10457E-01 -0.13012E-01 61977 0.101E+00 0.328E-01
DAV: 3 -0.359913277158E+03 0.79792E-03 -0.21360E-03 69189 0.178E-01 0.179E-01
DAV: 4 -0.359913310582E+03 -0.33424E-04 -0.12614E-03 68838 0.134E-01 0.389E-02
DAV: 5 -0.359913336437E+03 -0.25855E-04 -0.23176E-04 65094 0.539E-02 0.202E-02
DAV: 6 -0.359913338452E+03 -0.20150E-05 -0.24472E-05 54123 0.161E-02
497 F= -.35991334E+03 E0= -.35991736E+03 d E =-.607573E-02
curvature: -10.17 expect dE=-0.150E+00 dE for cont linesearch -0.872E-04
ZBRENT: extrapolating
opt : 0.3836 next Energy= -359.913433 (dE=-0.617E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359912669972E+03 0.66647E-03 -0.51645E-01 57726 0.228E+00 0.136E-01
DAV: 2 -0.359913512190E+03 -0.84222E-03 -0.10467E-02 62385 0.286E-01 0.930E-02
DAV: 3 -0.359913449327E+03 0.62863E-04 -0.17074E-04 69258 0.500E-02 0.499E-02
DAV: 4 -0.359913452979E+03 -0.36520E-05 -0.97138E-05 68901 0.371E-02
498 F= -.35991345E+03 E0= -.35991747E+03 d E =-.619025E-02
curvature: -11.01 expect dE=-0.201E+00 dE for cont linesearch -0.101E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3591 next Energy= -359.913385 (dE=-0.612E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359913229560E+03 0.21977E-03 -0.13203E-01 57729 0.115E+00 0.666E-02
DAV: 2 -0.359913439118E+03 -0.20956E-03 -0.26546E-03 61131 0.144E-01 0.470E-02
DAV: 3 -0.359913419992E+03 0.19126E-04 -0.44366E-05 66417 0.252E-02 0.250E-02
DAV: 4 -0.359913419181E+03 0.81167E-06 -0.24008E-05 54159 0.185E-02
499 F= -.35991342E+03 E0= -.35991744E+03 d E =-.615646E-02
curvature: -5.06 expect dE=-0.826E-01 dE for cont linesearch -0.581E-04
ZBRENT: interpolating
opt : 0.3720 next Energy= -359.913476 (dE=-0.621E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359913391230E+03 0.28762E-04 -0.36883E-02 57738 0.611E-01 0.352E-02
DAV: 2 -0.359913449862E+03 -0.58632E-04 -0.74239E-04 60978 0.762E-02 0.248E-02
DAV: 3 -0.359913444511E+03 0.53505E-05 -0.11102E-05 48858 0.133E-02
500 F= -.35991344E+03 E0= -.35991747E+03 d E =-.618179E-02
curvature: -2.04 expect dE=-0.352E-01 dE for cont linesearch -0.346E-05
trial: gam= 0.46930 g(F)= 0.172E-01 g(S)= 0.000E+00 ort = 0.175E-02 (trialstep = 0.208E+00)
search vector abs. value= 0.415E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359912776802E+03 0.67306E-03 -0.22999E+00 57720 0.484E+00 0.289E-01
DAV: 2 -0.359916490001E+03 -0.37132E-02 -0.46477E-02 62430 0.609E-01 0.197E-01
DAV: 3 -0.359916187946E+03 0.30206E-03 -0.79689E-04 69153 0.108E-01 0.107E-01
DAV: 4 -0.359916198135E+03 -0.10189E-04 -0.45424E-04 69054 0.811E-02 0.227E-02
DAV: 5 -0.359916207174E+03 -0.90398E-05 -0.83451E-05 64437 0.318E-02
501 F= -.35991621E+03 E0= -.35992023E+03 d E =-.276266E-02
trial-energy change: -0.002763 1 .order -0.002757 -0.003753 -0.001762
step: 0.3915(harm= 0.3915) dis= 0.00999 next Energy= -359.916982 (dE=-0.354E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359914317495E+03 0.18806E-02 -0.18053E+00 57720 0.428E+00 0.256E-01
DAV: 2 -0.359917283807E+03 -0.29663E-02 -0.36805E-02 62529 0.541E-01 0.174E-01
DAV: 3 -0.359917050950E+03 0.23286E-03 -0.61122E-04 69261 0.947E-02 0.946E-02
DAV: 4 -0.359917059377E+03 -0.84272E-05 -0.35434E-04 69072 0.717E-02 0.198E-02
DAV: 5 -0.359917066457E+03 -0.70797E-05 -0.66880E-05 64257 0.283E-02
502 F= -.35991707E+03 E0= -.35992109E+03 d E =-.362195E-02
curvature: -4.50 expect dE=-0.665E-01 dE for cont linesearch -0.174E-05
trial: gam= 0.87029 g(F)= 0.148E-01 g(S)= 0.000E+00 ort = 0.401E-03 (trialstep = 0.244E+00)
search vector abs. value= 0.330E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359916088931E+03 0.97045E-03 -0.24982E+00 57720 0.506E+00 0.300E-01
DAV: 2 -0.359920157333E+03 -0.40684E-02 -0.50443E-02 63735 0.635E-01 0.207E-01
DAV: 3 -0.359919837782E+03 0.31955E-03 -0.83581E-04 69819 0.116E-01 0.114E-01
DAV: 4 -0.359919856543E+03 -0.18761E-04 -0.51976E-04 69099 0.854E-02 0.240E-02
DAV: 5 -0.359919865680E+03 -0.91367E-05 -0.98027E-05 64572 0.351E-02
503 F= -.35991987E+03 E0= -.35992389E+03 d E =-.279922E-02
trial-energy change: -0.002799 1 .order -0.002746 -0.003700 -0.001792
step: 0.4226(harm= 0.4740) dis= 0.00979 next Energy= -359.920539 (dE=-0.347E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359918677014E+03 0.11795E-02 -0.13275E+00 57720 0.369E+00 0.220E-01
DAV: 2 -0.359920848769E+03 -0.21718E-02 -0.26848E-02 63861 0.463E-01 0.151E-01
DAV: 3 -0.359920683234E+03 0.16554E-03 -0.44088E-04 69900 0.839E-02 0.832E-02
DAV: 4 -0.359920695323E+03 -0.12089E-04 -0.27575E-04 69153 0.623E-02 0.175E-02
DAV: 5 -0.359920699877E+03 -0.45549E-05 -0.52162E-05 63708 0.259E-02
504 F= -.35992070E+03 E0= -.35992473E+03 d E =-.363342E-02
curvature: -4.90 expect dE=-0.398E-01 dE for cont linesearch -0.424E-04
ZBRENT: extrapolating
opt : 0.4759 next Energy= -359.920745 (dE=-0.368E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359920566443E+03 0.12888E-03 -0.11888E-01 57756 0.110E+00 0.664E-02
DAV: 2 -0.359920764349E+03 -0.19791E-03 -0.24157E-03 64041 0.139E-01 0.450E-02
DAV: 3 -0.359920750508E+03 0.13841E-04 -0.38155E-05 64113 0.249E-02 0.247E-02
DAV: 4 -0.359920751947E+03 -0.14397E-05 -0.24451E-05 55374 0.188E-02
505 F= -.35992075E+03 E0= -.35992478E+03 d E =-.368549E-02
curvature: -5.21 expect dE=-0.531E-01 dE for cont linesearch -0.752E-05
trial: gam= 0.73143 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.690E-03 (trialstep = 0.291E+00)
search vector abs. value= 0.186E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359919975760E+03 0.77475E-03 -0.19564E+00 57720 0.447E+00 0.267E-01
DAV: 2 -0.359923105739E+03 -0.31300E-02 -0.39220E-02 63564 0.559E-01 0.182E-01
DAV: 3 -0.359922863810E+03 0.24193E-03 -0.67608E-04 69711 0.101E-01 0.987E-02
DAV: 4 -0.359922879714E+03 -0.15904E-04 -0.38637E-04 69090 0.730E-02 0.209E-02
DAV: 5 -0.359922886750E+03 -0.70367E-05 -0.68395E-05 64653 0.290E-02
506 F= -.35992289E+03 E0= -.35992692E+03 d E =-.213480E-02
trial-energy change: -0.002135 1 .order -0.002016 -0.002816 -0.001216
step: 0.4247(harm= 0.5118) dis= 0.00793 next Energy= -359.923179 (dE=-0.243E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359922659223E+03 0.22049E-03 -0.41546E-01 57726 0.206E+00 0.124E-01
DAV: 2 -0.359923333131E+03 -0.67391E-03 -0.83398E-03 63870 0.258E-01 0.835E-02
DAV: 3 -0.359923285059E+03 0.48072E-04 -0.13996E-04 69981 0.461E-02 0.452E-02
DAV: 4 -0.359923289562E+03 -0.45034E-05 -0.79811E-05 69189 0.332E-02
507 F= -.35992329E+03 E0= -.35992732E+03 d E =-.253761E-02
curvature: -4.14 expect dE=-0.320E-01 dE for cont linesearch -0.229E-05
trial: gam= 0.59286 g(F)= 0.773E-02 g(S)= 0.000E+00 ort = 0.320E-03 (trialstep = 0.318E+00)
search vector abs. value= 0.734E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359923786640E+03 -0.50158E-03 -0.88860E-01 57720 0.304E+00 0.187E-01
DAV: 2 -0.359925241001E+03 -0.14544E-02 -0.18426E-02 64194 0.393E-01 0.125E-01
DAV: 3 -0.359925129306E+03 0.11170E-03 -0.38113E-04 70341 0.726E-02 0.688E-02
DAV: 4 -0.359925128633E+03 0.67295E-06 -0.18405E-04 68820 0.511E-02 0.163E-02
DAV: 5 -0.359925132265E+03 -0.36320E-05 -0.32010E-05 55806 0.218E-02
508 F= -.35992513E+03 E0= -.35992916E+03 d E =-.184270E-02
trial-energy change: -0.001843 1 .order -0.001707 -0.002516 -0.000899
step: 0.4233(harm= 0.4942) dis= 0.00560 next Energy= -359.925287 (dE=-0.200E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359925185663E+03 -0.57030E-04 -0.98483E-02 57744 0.101E+00 0.627E-02
DAV: 2 -0.359925351532E+03 -0.16587E-03 -0.20592E-03 64266 0.131E-01 0.415E-02
DAV: 3 -0.359925340039E+03 0.11493E-04 -0.40126E-05 64554 0.238E-02 0.227E-02
DAV: 4 -0.359925340332E+03 -0.29295E-06 -0.19779E-05 52575 0.170E-02
509 F= -.35992534E+03 E0= -.35992937E+03 d E =-.205077E-02
curvature: -1.92 expect dE=-0.114E-01 dE for cont linesearch -0.149E-04
trial: gam= 0.83068 g(F)= 0.595E-02 g(S)= 0.000E+00 ort = 0.755E-03 (trialstep = 0.339E+00)
search vector abs. value= 0.578E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359925875868E+03 -0.53583E-03 -0.75060E-01 57720 0.279E+00 0.172E-01
DAV: 2 -0.359927106026E+03 -0.12302E-02 -0.15315E-02 64437 0.360E-01 0.115E-01
DAV: 3 -0.359927017484E+03 0.88542E-04 -0.30667E-04 70098 0.688E-02 0.640E-02
DAV: 4 -0.359927020384E+03 -0.28994E-05 -0.16619E-04 68820 0.491E-02 0.158E-02
DAV: 5 -0.359927022674E+03 -0.22907E-05 -0.27087E-05 53394 0.199E-02
510 F= -.35992702E+03 E0= -.35993106E+03 d E =-.168234E-02
trial-energy change: -0.001682 1 .order -0.001623 -0.002228 -0.001018
step: 0.5337(harm= 0.6239) dis= 0.00668 next Energy= -359.927327 (dE=-0.199E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359927037613E+03 -0.17229E-04 -0.24884E-01 57720 0.161E+00 0.995E-02
DAV: 2 -0.359927452875E+03 -0.41526E-03 -0.51069E-03 64626 0.207E-01 0.662E-02
DAV: 3 -0.359927424501E+03 0.28374E-04 -0.98897E-05 70314 0.393E-02 0.369E-02
DAV: 4 -0.359927425862E+03 -0.13611E-05 -0.54483E-05 66579 0.282E-02
511 F= -.35992743E+03 E0= -.35993146E+03 d E =-.208553E-02
curvature: -2.47 expect dE=-0.195E-01 dE for cont linesearch -0.114E-04
trial: gam= 1.32157 g(F)= 0.790E-02 g(S)= 0.000E+00 ort = 0.516E-03 (trialstep = 0.198E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359928298562E+03 -0.87406E-03 -0.48347E-01 57720 0.224E+00 0.138E-01
DAV: 2 -0.359929058292E+03 -0.75973E-03 -0.93724E-03 64014 0.283E-01 0.900E-02
DAV: 3 -0.359929008496E+03 0.49796E-04 -0.16925E-04 70710 0.519E-02 0.489E-02
DAV: 4 -0.359929014254E+03 -0.57582E-05 -0.10256E-04 68838 0.383E-02 0.117E-02
DAV: 5 -0.359929014623E+03 -0.36845E-06 -0.16648E-05 45321 0.166E-02
512 F= -.35992901E+03 E0= -.35993305E+03 d E =-.158876E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001589 1 .order -0.001505 -0.001699 -0.001311
step: 0.7923(harm= 0.8672) dis= 0.01374 next Energy= -359.931146 (dE=-0.372E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359924495903E+03 0.45184E-02 -0.43383E+00 57720 0.671E+00 0.413E-01
DAV: 2 -0.359931399026E+03 -0.69031E-02 -0.85264E-02 63942 0.852E-01 0.269E-01
DAV: 3 -0.359930925323E+03 0.47370E-03 -0.15376E-03 70629 0.156E-01 0.148E-01
DAV: 4 -0.359930965653E+03 -0.40330E-04 -0.94402E-04 68793 0.116E-01 0.357E-02
DAV: 5 -0.359930970992E+03 -0.53394E-05 -0.16755E-04 66921 0.508E-02 0.176E-02
DAV: 6 -0.359930972179E+03 -0.11866E-05 -0.23358E-05 46878 0.158E-02
513 F= -.35993097E+03 E0= -.35993501E+03 d E =-.354632E-02
curvature: -5.50 expect dE=-0.799E-01 dE for cont linesearch -0.793E-05
trial: gam= 2.07849 g(F)= 0.145E-01 g(S)= 0.000E+00 ort =-0.399E-03 (trialstep = 0.714E-01)
search vector abs. value= 0.489E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359931495638E+03 -0.52465E-03 -0.28467E-01 57720 0.172E+00 0.104E-01
DAV: 2 -0.359931932362E+03 -0.43672E-03 -0.53877E-03 62160 0.214E-01 0.681E-02
DAV: 3 -0.359931902810E+03 0.29551E-04 -0.94493E-05 70215 0.391E-02 0.363E-02
DAV: 4 -0.359931905814E+03 -0.30034E-05 -0.56160E-05 68775 0.279E-02
514 F= -.35993191E+03 E0= -.35993594E+03 d E =-.933635E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000934 1 .order -0.000866 -0.000978 -0.000754
step: 0.2857(harm= 0.3114) dis= 0.01038 next Energy= -359.933104 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359930289516E+03 0.16133E-02 -0.25598E+00 57720 0.515E+00 0.311E-01
DAV: 2 -0.359934217041E+03 -0.39275E-02 -0.48491E-02 62007 0.643E-01 0.205E-01
DAV: 3 -0.359933942927E+03 0.27411E-03 -0.84920E-04 70143 0.119E-01 0.111E-01
DAV: 4 -0.359933967173E+03 -0.24246E-04 -0.53342E-04 68784 0.857E-02 0.254E-02
DAV: 5 -0.359933971190E+03 -0.40170E-05 -0.97214E-05 67263 0.380E-02
515 F= -.35993397E+03 E0= -.35993801E+03 d E =-.299901E-02
curvature: -5.50 expect dE=-0.611E-01 dE for cont linesearch -0.506E-03
ZBRENT: increasing intervall
opt : 0.7143 next Energy= -359.935200 (dE=-0.423E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359919709267E+03 0.14258E-01 -0.10213E+01 57720 0.103E+01 0.626E-01
DAV: 2 -0.359935875001E+03 -0.16166E-01 -0.19808E-01 61953 0.129E+00 0.410E-01
DAV: 3 -0.359934723781E+03 0.11512E-02 -0.34602E-03 70242 0.240E-01 0.228E-01
DAV: 4 -0.359934787441E+03 -0.63660E-04 -0.22590E-03 68739 0.177E-01 0.532E-02
DAV: 5 -0.359934804013E+03 -0.16572E-04 -0.41459E-04 67668 0.793E-02 0.264E-02
DAV: 6 -0.359934807096E+03 -0.30830E-05 -0.49663E-05 64653 0.222E-02
516 F= -.35993481E+03 E0= -.35993885E+03 d E =-.383492E-02
curvature: -13.35 expect dE=-0.334E+00 dE for cont linesearch -0.338E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5669 next Energy= -359.935067 (dE=-0.409E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359933321108E+03 0.14829E-02 -0.12083E+00 57720 0.354E+00 0.210E-01
DAV: 2 -0.359935137764E+03 -0.18167E-02 -0.22538E-02 61437 0.438E-01 0.140E-01
DAV: 3 -0.359935003451E+03 0.13431E-03 -0.40057E-04 69855 0.801E-02 0.748E-02
DAV: 4 -0.359935011631E+03 -0.81802E-05 -0.23459E-04 68766 0.570E-02 0.164E-02
DAV: 5 -0.359935013746E+03 -0.21151E-05 -0.42052E-05 62547 0.246E-02
517 F= -.35993501E+03 E0= -.35993905E+03 d E =-.404157E-02
curvature: -10.25 expect dE=-0.182E+00 dE for cont linesearch -0.561E-05
trial: gam= 0.78865 g(F)= 0.177E-01 g(S)= 0.000E+00 ort = 0.518E-03 (trialstep = 0.171E+00)
search vector abs. value= 0.323E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359936052273E+03 -0.10406E-02 -0.10887E+00 57720 0.337E+00 0.202E-01
DAV: 2 -0.359937672073E+03 -0.16198E-02 -0.20421E-02 62199 0.418E-01 0.136E-01
DAV: 3 -0.359937538845E+03 0.13323E-03 -0.40363E-04 69693 0.820E-02 0.738E-02
DAV: 4 -0.359937539794E+03 -0.94862E-06 -0.21908E-04 68991 0.555E-02 0.173E-02
DAV: 5 -0.359937543013E+03 -0.32190E-05 -0.35229E-05 60567 0.218E-02
518 F= -.35993754E+03 E0= -.35994158E+03 d E =-.252927E-02
trial-energy change: -0.002529 1 .order -0.002525 -0.003092 -0.001957
step: 0.4646(harm= 0.4646) dis= 0.01299 next Energy= -359.939226 (dE=-0.421E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359934767124E+03 0.27727E-02 -0.32388E+00 57720 0.580E+00 0.352E-01
DAV: 2 -0.359939707768E+03 -0.49406E-02 -0.61469E-02 62394 0.723E-01 0.235E-01
DAV: 3 -0.359939328815E+03 0.37895E-03 -0.11827E-03 69909 0.141E-01 0.129E-01
DAV: 4 -0.359939339656E+03 -0.10842E-04 -0.66075E-04 68928 0.963E-02 0.303E-02
DAV: 5 -0.359939348978E+03 -0.93217E-05 -0.10882E-04 66840 0.383E-02 0.156E-02
DAV: 6 -0.359939349227E+03 -0.24850E-06 -0.13048E-05 41487 0.120E-02
519 F= -.35993935E+03 E0= -.35994339E+03 d E =-.433548E-02
curvature: -4.14 expect dE=-0.800E-01 dE for cont linesearch -0.225E-05
trial: gam= 1.10065 g(F)= 0.193E-01 g(S)= 0.000E+00 ort = 0.419E-03 (trialstep = 0.180E+00)
search vector abs. value= 0.411E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359940174090E+03 -0.82511E-03 -0.15566E+00 57720 0.404E+00 0.245E-01
DAV: 2 -0.359942492070E+03 -0.23180E-02 -0.29099E-02 63123 0.501E-01 0.161E-01
DAV: 3 -0.359942320341E+03 0.17173E-03 -0.54834E-04 69999 0.940E-02 0.874E-02
DAV: 4 -0.359942330915E+03 -0.10574E-04 -0.31078E-04 69279 0.675E-02 0.201E-02
DAV: 5 -0.359942333720E+03 -0.28047E-05 -0.52611E-05 64140 0.279E-02
520 F= -.35994233E+03 E0= -.35994638E+03 d E =-.298449E-02
trial-energy change: -0.002984 1 .order -0.002953 -0.003564 -0.002342
step: 0.5249(harm= 0.5249) dis= 0.01643 next Energy= -359.944546 (dE=-0.520E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359936633905E+03 0.56970E-02 -0.57082E+00 57720 0.774E+00 0.472E-01
DAV: 2 -0.359945297931E+03 -0.86640E-02 -0.10805E-01 63231 0.964E-01 0.308E-01
DAV: 3 -0.359944651889E+03 0.64604E-03 -0.20216E-03 70161 0.182E-01 0.170E-01
DAV: 4 -0.359944680618E+03 -0.28728E-04 -0.11903E-03 69252 0.132E-01 0.397E-02
DAV: 5 -0.359944690830E+03 -0.10212E-04 -0.20628E-04 67137 0.556E-02 0.206E-02
DAV: 6 -0.359944691551E+03 -0.72110E-06 -0.30680E-05 56157 0.177E-02
521 F= -.35994469E+03 E0= -.35994874E+03 d E =-.534232E-02
curvature: -5.45 expect dE=-0.856E-01 dE for cont linesearch -0.888E-06
trial: gam= 0.84138 g(F)= 0.157E-01 g(S)= 0.000E+00 ort = 0.259E-03 (trialstep = 0.249E+00)
search vector abs. value= 0.307E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359944650909E+03 0.39921E-04 -0.21603E+00 57720 0.478E+00 0.292E-01
DAV: 2 -0.359947881301E+03 -0.32304E-02 -0.40733E-02 64230 0.595E-01 0.195E-01
DAV: 3 -0.359947633039E+03 0.24826E-03 -0.81194E-04 70656 0.116E-01 0.109E-01
DAV: 4 -0.359947646333E+03 -0.13293E-04 -0.47090E-04 69207 0.823E-02 0.258E-02
DAV: 5 -0.359947650546E+03 -0.42130E-05 -0.83554E-05 66138 0.363E-02
522 F= -.35994765E+03 E0= -.35995170E+03 d E =-.295899E-02
trial-energy change: -0.002959 1 .order -0.002917 -0.003962 -0.001871
step: 0.4329(harm= 0.4717) dis= 0.01102 next Energy= -359.948359 (dE=-0.367E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359946843277E+03 0.80306E-03 -0.11795E+00 57720 0.353E+00 0.217E-01
DAV: 2 -0.359948621196E+03 -0.17779E-02 -0.22237E-02 64473 0.439E-01 0.144E-01
DAV: 3 -0.359948491432E+03 0.12976E-03 -0.43484E-04 70692 0.850E-02 0.807E-02
DAV: 4 -0.359948501378E+03 -0.99457E-05 -0.25258E-04 69180 0.602E-02 0.189E-02
DAV: 5 -0.359948503415E+03 -0.20365E-05 -0.44519E-05 62979 0.266E-02
523 F= -.35994850E+03 E0= -.35995255E+03 d E =-.381186E-02
curvature: -4.42 expect dE=-0.366E-01 dE for cont linesearch -0.293E-04
trial: gam= 0.44347 g(F)= 0.829E-02 g(S)= 0.000E+00 ort = 0.143E-02 (trialstep = 0.286E+00)
search vector abs. value= 0.700E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359949479040E+03 -0.97766E-03 -0.62854E-01 57720 0.259E+00 0.162E-01
DAV: 2 -0.359950441663E+03 -0.96262E-03 -0.12378E-02 66804 0.331E-01 0.108E-01
DAV: 3 -0.359950361559E+03 0.80104E-04 -0.31237E-04 70836 0.668E-02 0.605E-02
DAV: 4 -0.359950360107E+03 0.14520E-05 -0.12772E-04 68712 0.426E-02 0.156E-02
DAV: 5 -0.359950362354E+03 -0.22478E-05 -0.22610E-05 51774 0.189E-02
524 F= -.35995036E+03 E0= -.35995441E+03 d E =-.185894E-02
trial-energy change: -0.001859 1 .order -0.001847 -0.002550 -0.001143
step: 0.5179(harm= 0.5179) dis= 0.00641 next Energy= -359.950814 (dE=-0.231E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359950256555E+03 0.10355E-03 -0.41491E-01 57720 0.211E+00 0.131E-01
DAV: 2 -0.359950890374E+03 -0.63382E-03 -0.81359E-03 66741 0.268E-01 0.873E-02
DAV: 3 -0.359950837243E+03 0.53130E-04 -0.20427E-04 70836 0.541E-02 0.490E-02
DAV: 4 -0.359950836263E+03 0.98053E-06 -0.83600E-05 68739 0.344E-02
525 F= -.35995084E+03 E0= -.35995488E+03 d E =-.233285E-02
curvature: -2.03 expect dE=-0.165E-01 dE for cont linesearch -0.876E-05
trial: gam= 1.09688 g(F)= 0.813E-02 g(S)= 0.000E+00 ort =-0.549E-03 (trialstep = 0.255E+00)
search vector abs. value= 0.911E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359951686475E+03 -0.84923E-03 -0.59135E-01 57720 0.252E+00 0.157E-01
DAV: 2 -0.359952586730E+03 -0.90025E-03 -0.11191E-02 65517 0.310E-01 0.105E-01
DAV: 3 -0.359952518021E+03 0.68709E-04 -0.22080E-04 71196 0.629E-02 0.595E-02
DAV: 4 -0.359952522826E+03 -0.48047E-05 -0.13036E-04 68442 0.425E-02 0.143E-02
DAV: 5 -0.359952523321E+03 -0.49504E-06 -0.21864E-05 51774 0.196E-02
526 F= -.35995252E+03 E0= -.35995657E+03 d E =-.168706E-02
trial-energy change: -0.001687 1 .order -0.001596 -0.001920 -0.001271
step: 0.4545(harm= 0.7546) dis= 0.00651 next Energy= -359.953064 (dE=-0.223E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359952782499E+03 -0.25967E-03 -0.36056E-01 57720 0.197E+00 0.122E-01
DAV: 2 -0.359953335106E+03 -0.55261E-03 -0.68588E-03 65427 0.242E-01 0.820E-02
DAV: 3 -0.359953293381E+03 0.41725E-04 -0.13480E-04 70944 0.487E-02 0.461E-02
DAV: 4 -0.359953296196E+03 -0.28147E-05 -0.78105E-05 68478 0.330E-02
527 F= -.35995330E+03 E0= -.35995735E+03 d E =-.245993E-02
curvature: -2.92 expect dE=-0.227E-01 dE for cont linesearch -0.135E-03
ZBRENT: increasing intervall
opt : 0.8532 next Energy= -359.952948 (dE=-0.211E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359951357842E+03 0.19355E-02 -0.14442E+00 57720 0.394E+00 0.245E-01
DAV: 2 -0.359953569470E+03 -0.22116E-02 -0.27546E-02 65436 0.486E-01 0.165E-01
DAV: 3 -0.359953395729E+03 0.17374E-03 -0.54644E-04 71007 0.989E-02 0.934E-02
DAV: 4 -0.359953405425E+03 -0.96964E-05 -0.32712E-04 68370 0.673E-02 0.225E-02
DAV: 5 -0.359953407146E+03 -0.17214E-05 -0.58746E-05 64743 0.312E-02
528 F= -.35995341E+03 E0= -.35995746E+03 d E =-.257088E-02
curvature: 7.51 expect dE= 0.171E+00 dE for cont linesearch 0.380E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6494 next Energy= -359.953497 (dE=-0.266E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359953074393E+03 0.33103E-03 -0.37627E-01 57720 0.201E+00 0.123E-01
DAV: 2 -0.359953637616E+03 -0.56322E-03 -0.71906E-03 64959 0.248E-01 0.844E-02
DAV: 3 -0.359953588943E+03 0.48673E-04 -0.14536E-04 70827 0.501E-02 0.477E-02
DAV: 4 -0.359953590329E+03 -0.13861E-05 -0.86132E-05 68595 0.346E-02
529 F= -.35995359E+03 E0= -.35995764E+03 d E =-.275407E-02
curvature: -3.96 expect dE=-0.523E-01 dE for cont linesearch -0.443E-04
trial: gam= 1.46941 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.101E-02 (trialstep = 0.143E+00)
search vector abs. value= 0.213E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359954728906E+03 -0.11400E-02 -0.42762E-01 57720 0.214E+00 0.131E-01
DAV: 2 -0.359955353814E+03 -0.62491E-03 -0.78657E-03 65418 0.261E-01 0.891E-02
DAV: 3 -0.359955300039E+03 0.53775E-04 -0.15950E-04 71250 0.524E-02 0.496E-02
DAV: 4 -0.359955299133E+03 0.90644E-06 -0.88241E-05 68667 0.360E-02
530 F= -.35995530E+03 E0= -.35995935E+03 d E =-.170880E-02
trial-energy change: -0.001709 1 .order -0.001702 -0.002100 -0.001304
step: 0.3768(harm= 0.3768) dis= 0.00860 next Energy= -359.956359 (dE=-0.277E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359955439601E+03 -0.13956E-03 -0.11512E+00 57720 0.352E+00 0.219E-01
DAV: 2 -0.359957146801E+03 -0.17072E-02 -0.21194E-02 65976 0.428E-01 0.147E-01
DAV: 3 -0.359957010717E+03 0.13608E-03 -0.42440E-04 71565 0.875E-02 0.827E-02
DAV: 4 -0.359957013714E+03 -0.29968E-05 -0.24328E-04 68478 0.596E-02 0.192E-02
DAV: 5 -0.359957015290E+03 -0.15762E-05 -0.40623E-05 62574 0.249E-02
531 F= -.35995702E+03 E0= -.35996107E+03 d E =-.342496E-02
curvature: -2.73 expect dE=-0.190E-01 dE for cont linesearch -0.242E-03
ZBRENT: increasing intervall
opt : 0.8445 next Energy= -359.956811 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359950148284E+03 0.68654E-02 -0.45934E+00 57720 0.702E+00 0.434E-01
DAV: 2 -0.359956976556E+03 -0.68283E-02 -0.84759E-02 65769 0.855E-01 0.293E-01
DAV: 3 -0.359956425067E+03 0.55149E-03 -0.16929E-03 71358 0.173E-01 0.165E-01
DAV: 4 -0.359956429659E+03 -0.45923E-05 -0.96835E-04 68334 0.119E-01 0.381E-02
DAV: 5 -0.359956435801E+03 -0.61420E-05 -0.16178E-04 65670 0.499E-02 0.184E-02
DAV: 6 -0.359956435923E+03 -0.12127E-06 -0.24169E-05 48786 0.161E-02
532 F= -.35995644E+03 E0= -.35996049E+03 d E =-.284559E-02
curvature: 2.30 expect dE= 0.817E-01 dE for cont linesearch 0.541E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5547 next Energy= -359.957402 (dE=-0.381E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359955096588E+03 0.13392E-02 -0.17622E+00 57720 0.435E+00 0.267E-01
DAV: 2 -0.359957633427E+03 -0.25368E-02 -0.31899E-02 65661 0.527E-01 0.181E-01
DAV: 3 -0.359957418259E+03 0.21517E-03 -0.64838E-04 71277 0.108E-01 0.101E-01
DAV: 4 -0.359957422930E+03 -0.46718E-05 -0.36757E-04 68487 0.732E-02 0.230E-02
DAV: 5 -0.359957425567E+03 -0.26364E-05 -0.62983E-05 64518 0.307E-02
533 F= -.35995743E+03 E0= -.35996148E+03 d E =-.383524E-02
curvature: -1.64 expect dE=-0.213E-01 dE for cont linesearch -0.524E-06
trial: gam= 1.05713 g(F)= 0.130E-01 g(S)= 0.000E+00 ort = 0.261E-03 (trialstep = 0.191E+00)
search vector abs. value= 0.252E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359958357081E+03 -0.93415E-03 -0.91923E-01 57720 0.313E+00 0.192E-01
DAV: 2 -0.359959641124E+03 -0.12840E-02 -0.16479E-02 64863 0.382E-01 0.130E-01
DAV: 3 -0.359959523661E+03 0.11746E-03 -0.35073E-04 71367 0.761E-02 0.719E-02
DAV: 4 -0.359959522045E+03 0.16155E-05 -0.19477E-04 68415 0.525E-02 0.164E-02
DAV: 5 -0.359959523749E+03 -0.17038E-05 -0.31654E-05 55887 0.226E-02
534 F= -.35995952E+03 E0= -.35996358E+03 d E =-.209818E-02
trial-energy change: -0.002098 1 .order -0.002090 -0.002529 -0.001652
step: 0.5503(harm= 0.5503) dis= 0.01379 next Energy= -359.961073 (dE=-0.365E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359956926348E+03 0.25957E-02 -0.32686E+00 57720 0.591E+00 0.366E-01
DAV: 2 -0.359961624947E+03 -0.46986E-02 -0.59229E-02 65226 0.723E-01 0.244E-01
DAV: 3 -0.359961225855E+03 0.39909E-03 -0.12198E-03 71547 0.143E-01 0.136E-01
DAV: 4 -0.359961228200E+03 -0.23452E-05 -0.69313E-04 68019 0.991E-02 0.309E-02
DAV: 5 -0.359961233978E+03 -0.57779E-05 -0.11761E-04 67830 0.429E-02 0.150E-02
DAV: 6 -0.359961233900E+03 0.78080E-07 -0.13341E-05 40794 0.123E-02
535 F= -.35996123E+03 E0= -.35996529E+03 d E =-.380833E-02
curvature: -5.22 expect dE=-0.717E-01 dE for cont linesearch -0.523E-05
trial: gam= 0.98476 g(F)= 0.137E-01 g(S)= 0.000E+00 ort = 0.502E-03 (trialstep = 0.255E+00)
search vector abs. value= 0.259E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359962015547E+03 -0.78157E-03 -0.16276E+00 57720 0.418E+00 0.263E-01
DAV: 2 -0.359964395545E+03 -0.23800E-02 -0.30100E-02 64590 0.514E-01 0.175E-01
DAV: 3 -0.359964209254E+03 0.18629E-03 -0.62562E-04 70422 0.101E-01 0.985E-02
DAV: 4 -0.359964210618E+03 -0.13639E-05 -0.34960E-04 68280 0.701E-02 0.224E-02
DAV: 5 -0.359964211990E+03 -0.13723E-05 -0.63914E-05 68235 0.324E-02
536 F= -.35996421E+03 E0= -.35996827E+03 d E =-.297809E-02
trial-energy change: -0.002978 1 .order -0.002952 -0.003634 -0.002270
step: 0.6806(harm= 0.6806) dis= 0.01793 next Energy= -359.966076 (dE=-0.484E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359960035075E+03 0.41755E-02 -0.45051E+00 57720 0.696E+00 0.438E-01
DAV: 2 -0.359966677258E+03 -0.66422E-02 -0.83513E-02 64599 0.856E-01 0.290E-01
DAV: 3 -0.359966158327E+03 0.51893E-03 -0.17257E-03 70404 0.168E-01 0.164E-01
DAV: 4 -0.359966160169E+03 -0.18424E-05 -0.96559E-04 67956 0.116E-01 0.373E-02
DAV: 5 -0.359966163744E+03 -0.35743E-05 -0.17502E-04 69153 0.538E-02 0.177E-02
DAV: 6 -0.359966163619E+03 0.12447E-06 -0.20032E-05 46743 0.150E-02
537 F= -.35996616E+03 E0= -.35997022E+03 d E =-.492972E-02
curvature: -6.19 expect dE=-0.948E-01 dE for cont linesearch -0.445E-07
trial: gam= 1.18937 g(F)= 0.153E-01 g(S)= 0.000E+00 ort = 0.432E-04 (trialstep = 0.231E+00)
search vector abs. value= 0.381E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359966403663E+03 -0.23992E-03 -0.19146E+00 57720 0.454E+00 0.283E-01
DAV: 2 -0.359969218995E+03 -0.28153E-02 -0.35103E-02 65130 0.549E-01 0.189E-01
DAV: 3 -0.359968994459E+03 0.22454E-03 -0.65986E-04 70926 0.106E-01 0.105E-01
DAV: 4 -0.359968992981E+03 0.14784E-05 -0.39161E-04 68082 0.746E-02 0.221E-02
DAV: 5 -0.359968993965E+03 -0.98360E-06 -0.69763E-05 65976 0.329E-02
538 F= -.35996899E+03 E0= -.35997305E+03 d E =-.283035E-02
trial-energy change: -0.002830 1 .order -0.002799 -0.003553 -0.002046
step: 0.5444(harm= 0.5444) dis= 0.01841 next Energy= -359.970351 (dE=-0.419E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359965634059E+03 0.33589E-02 -0.35250E+00 57720 0.616E+00 0.385E-01
DAV: 2 -0.359970842614E+03 -0.52086E-02 -0.64643E-02 65184 0.745E-01 0.256E-01
DAV: 3 -0.359970429360E+03 0.41325E-03 -0.12063E-03 70872 0.143E-01 0.142E-01
DAV: 4 -0.359970426831E+03 0.25292E-05 -0.72033E-04 67848 0.101E-01 0.301E-02
DAV: 5 -0.359970428390E+03 -0.15598E-05 -0.12871E-04 67254 0.447E-02 0.152E-02
DAV: 6 -0.359970428305E+03 0.85034E-07 -0.14068E-05 41838 0.126E-02
539 F= -.35997043E+03 E0= -.35997449E+03 d E =-.426469E-02
curvature: -6.75 expect dE=-0.103E+00 dE for cont linesearch -0.506E-10
trial: gam= 0.95528 g(F)= 0.152E-01 g(S)= 0.000E+00 ort = 0.169E-05 (trialstep = 0.294E+00)
search vector abs. value= 0.363E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359969800800E+03 0.62759E-03 -0.29333E+00 57720 0.562E+00 0.347E-01
DAV: 2 -0.359974048588E+03 -0.42478E-02 -0.53107E-02 64446 0.678E-01 0.235E-01
DAV: 3 -0.359973671561E+03 0.37703E-03 -0.10332E-03 71142 0.136E-01 0.130E-01
DAV: 4 -0.359973661884E+03 0.96761E-05 -0.64048E-04 67497 0.931E-02 0.285E-02
DAV: 5 -0.359973662957E+03 -0.10722E-05 -0.10543E-04 66552 0.416E-02 0.145E-02
DAV: 6 -0.359973663182E+03 -0.22564E-06 -0.14690E-05 40848 0.128E-02
540 F= -.35997366E+03 E0= -.35997773E+03 d E =-.323488E-02
trial-energy change: -0.003235 1 .order -0.003197 -0.004466 -0.001929
step: 0.5169(harm= 0.5169) dis= 0.01831 next Energy= -359.974359 (dE=-0.393E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359972195516E+03 0.14674E-02 -0.16960E+00 57720 0.427E+00 0.264E-01
DAV: 2 -0.359974649901E+03 -0.24544E-02 -0.30700E-02 64482 0.515E-01 0.179E-01
DAV: 3 -0.359974433603E+03 0.21630E-03 -0.59741E-04 71160 0.103E-01 0.984E-02
DAV: 4 -0.359974429081E+03 0.45225E-05 -0.36960E-04 67578 0.708E-02 0.216E-02
DAV: 5 -0.359974429630E+03 -0.54982E-06 -0.60647E-05 65427 0.316E-02
541 F= -.35997443E+03 E0= -.35997850E+03 d E =-.400133E-02
curvature: -6.17 expect dE=-0.106E+00 dE for cont linesearch -0.102E-06
trial: gam= 1.12841 g(F)= 0.171E-01 g(S)= 0.000E+00 ort = 0.773E-04 (trialstep = 0.256E+00)
search vector abs. value= 0.480E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359974124952E+03 0.30413E-03 -0.28486E+00 57720 0.553E+00 0.345E-01
DAV: 2 -0.359978173525E+03 -0.40486E-02 -0.50323E-02 62817 0.663E-01 0.230E-01
DAV: 3 -0.359977839271E+03 0.33425E-03 -0.99011E-04 69909 0.132E-01 0.125E-01
DAV: 4 -0.359977834686E+03 0.45843E-05 -0.56541E-04 68136 0.892E-02 0.266E-02
DAV: 5 -0.359977835835E+03 -0.11488E-05 -0.95104E-05 67029 0.384E-02
542 F= -.35997784E+03 E0= -.35998190E+03 d E =-.340620E-02
trial-energy change: -0.003406 1 .order -0.003366 -0.004413 -0.002318
step: 0.4883(harm= 0.5394) dis= 0.02087 next Energy= -359.978917 (dE=-0.449E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359976105066E+03 0.17296E-02 -0.23434E+00 57720 0.502E+00 0.314E-01
DAV: 2 -0.359979444214E+03 -0.33391E-02 -0.41397E-02 62961 0.601E-01 0.208E-01
DAV: 3 -0.359979173285E+03 0.27093E-03 -0.80751E-04 69954 0.120E-01 0.113E-01
DAV: 4 -0.359979170827E+03 0.24572E-05 -0.46364E-04 68118 0.808E-02 0.241E-02
DAV: 5 -0.359979171661E+03 -0.83362E-06 -0.78138E-05 66795 0.348E-02
543 F= -.35997917E+03 E0= -.35998324E+03 d E =-.474203E-02
curvature: -7.26 expect dE=-0.113E+00 dE for cont linesearch -0.557E-04
trial: gam= 0.78134 g(F)= 0.155E-01 g(S)= 0.000E+00 ort = 0.192E-02 (trialstep = 0.303E+00)
search vector abs. value= 0.311E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359979789598E+03 -0.61877E-03 -0.24893E+00 57720 0.519E+00 0.334E-01
DAV: 2 -0.359983366711E+03 -0.35771E-02 -0.44660E-02 64005 0.634E-01 0.216E-01
DAV: 3 -0.359983104283E+03 0.26243E-03 -0.96863E-04 70350 0.124E-01 0.120E-01
DAV: 4 -0.359983110558E+03 -0.62757E-05 -0.49554E-04 66372 0.829E-02 0.271E-02
DAV: 5 -0.359983109287E+03 0.12714E-05 -0.82782E-05 69144 0.379E-02
544 F= -.35998311E+03 E0= -.35998718E+03 d E =-.393763E-02
trial-energy change: -0.003938 1 .order -0.003889 -0.005150 -0.002627
step: 0.5617(harm= 0.6175) dis= 0.02009 next Energy= -359.984265 (dE=-0.509E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359982048610E+03 0.10619E-02 -0.18270E+00 57720 0.445E+00 0.287E-01
DAV: 2 -0.359984679291E+03 -0.26307E-02 -0.32761E-02 64149 0.543E-01 0.185E-01
DAV: 3 -0.359984490048E+03 0.18924E-03 -0.70565E-04 70386 0.106E-01 0.102E-01
DAV: 4 -0.359984496354E+03 -0.63060E-05 -0.35776E-04 66201 0.703E-02 0.230E-02
DAV: 5 -0.359984495460E+03 0.89417E-06 -0.59033E-05 67641 0.320E-02
545 F= -.35998450E+03 E0= -.35998856E+03 d E =-.532380E-02
curvature: -5.47 expect dE=-0.788E-01 dE for cont linesearch -0.483E-04
trial: gam= 1.01459 g(F)= 0.144E-01 g(S)= 0.000E+00 ort = 0.166E-02 (trialstep = 0.326E+00)
search vector abs. value= 0.338E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359984619441E+03 -0.12309E-03 -0.30896E+00 57720 0.578E+00 0.369E-01
DAV: 2 -0.359988925499E+03 -0.43061E-02 -0.53947E-02 64158 0.701E-01 0.243E-01
DAV: 3 -0.359988571390E+03 0.35411E-03 -0.11271E-03 70512 0.143E-01 0.134E-01
DAV: 4 -0.359988574664E+03 -0.32744E-05 -0.67765E-04 66939 0.965E-02 0.295E-02
DAV: 5 -0.359988573046E+03 0.16185E-05 -0.11738E-04 68658 0.450E-02 0.147E-02
DAV: 6 -0.359988573084E+03 -0.38708E-07 -0.14376E-05 42477 0.128E-02
546 F= -.35998857E+03 E0= -.35999264E+03 d E =-.407762E-02
trial-energy change: -0.004078 1 .order -0.004036 -0.005249 -0.002823
step: 0.6414(harm= 0.7056) dis= 0.02476 next Energy= -359.989975 (dE=-0.548E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359986511198E+03 0.20618E-02 -0.28881E+00 57720 0.559E+00 0.356E-01
DAV: 2 -0.359990531479E+03 -0.40203E-02 -0.50588E-02 64194 0.680E-01 0.235E-01
DAV: 3 -0.359990194257E+03 0.33722E-03 -0.10636E-03 70512 0.138E-01 0.130E-01
DAV: 4 -0.359990195785E+03 -0.15272E-05 -0.64844E-04 66912 0.946E-02 0.289E-02
DAV: 5 -0.359990194102E+03 0.16832E-05 -0.11360E-04 68658 0.443E-02 0.144E-02
DAV: 6 -0.359990194135E+03 -0.33358E-07 -0.13882E-05 42252 0.125E-02
547 F= -.35999019E+03 E0= -.35999427E+03 d E =-.569867E-02
curvature: -7.20 expect dE=-0.123E+00 dE for cont linesearch -0.450E-04
trial: gam= 1.21493 g(F)= 0.171E-01 g(S)= 0.000E+00 ort = 0.145E-02 (trialstep = 0.253E+00)
search vector abs. value= 0.520E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359990308777E+03 -0.11468E-03 -0.28363E+00 57720 0.556E+00 0.350E-01
DAV: 2 -0.359994337849E+03 -0.40291E-02 -0.49736E-02 64302 0.669E-01 0.231E-01
DAV: 3 -0.359993984522E+03 0.35333E-03 -0.96694E-04 72069 0.133E-01 0.123E-01
DAV: 4 -0.359993977267E+03 0.72558E-05 -0.54939E-04 65850 0.862E-02 0.249E-02
DAV: 5 -0.359993977660E+03 -0.39300E-06 -0.86607E-05 65697 0.357E-02
548 F= -.35999398E+03 E0= -.35999805E+03 d E =-.378352E-02
trial-energy change: -0.003784 1 .order -0.003730 -0.004766 -0.002693
step: 0.5043(harm= 0.5824) dis= 0.02430 next Energy= -359.995365 (dE=-0.517E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359992106754E+03 0.18705E-02 -0.27878E+00 57720 0.551E+00 0.348E-01
DAV: 2 -0.359996079820E+03 -0.39731E-02 -0.48795E-02 64491 0.663E-01 0.228E-01
DAV: 3 -0.359995740356E+03 0.33946E-03 -0.93905E-04 72123 0.131E-01 0.122E-01
DAV: 4 -0.359995735779E+03 0.45771E-05 -0.53098E-04 65814 0.847E-02 0.246E-02
DAV: 5 -0.359995736029E+03 -0.25043E-06 -0.83096E-05 65544 0.349E-02
549 F= -.35999574E+03 E0= -.35999981E+03 d E =-.554189E-02
curvature: -7.59 expect dE=-0.128E+00 dE for cont linesearch -0.109E-03
trial: gam= 0.90166 g(F)= 0.168E-01 g(S)= 0.000E+00 ort = 0.274E-02 (trialstep = 0.303E+00)
search vector abs. value= 0.444E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359995626304E+03 0.10947E-03 -0.33160E+00 57720 0.602E+00 0.385E-01
DAV: 2 -0.360000234667E+03 -0.46084E-02 -0.57776E-02 64836 0.724E-01 0.257E-01
DAV: 3 -0.359999816733E+03 0.41793E-03 -0.12619E-03 71601 0.156E-01 0.139E-01
DAV: 4 -0.359999807085E+03 0.96482E-05 -0.70932E-04 66219 0.950E-02 0.311E-02
DAV: 5 -0.359999803741E+03 0.33435E-05 -0.10454E-04 67650 0.423E-02 0.158E-02
DAV: 6 -0.359999803906E+03 -0.16522E-06 -0.16451E-05 42090 0.133E-02
550 F= -.35999980E+03 E0= -.36000388E+03 d E =-.406788E-02
trial-energy change: -0.004068 1 .order -0.004009 -0.005858 -0.002159
step: 0.4582(harm= 0.4806) dis= 0.02014 next Energy= -360.000362 (dE=-0.463E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359999357677E+03 0.44606E-03 -0.86325E-01 57720 0.307E+00 0.197E-01
DAV: 2 -0.360000555459E+03 -0.11978E-02 -0.15074E-02 65013 0.370E-01 0.131E-01
DAV: 3 -0.360000446475E+03 0.10898E-03 -0.32884E-04 71691 0.798E-02 0.710E-02
DAV: 4 -0.360000444207E+03 0.22682E-05 -0.18642E-04 66606 0.488E-02 0.159E-02
DAV: 5 -0.360000443228E+03 0.97853E-06 -0.26419E-05 53799 0.217E-02
551 F= -.36000044E+03 E0= -.36000452E+03 d E =-.470720E-02
curvature: -5.44 expect dE=-0.773E-01 dE for cont linesearch -0.787E-05
trial: gam= 1.00669 g(F)= 0.142E-01 g(S)= 0.000E+00 ort = 0.802E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.466E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.359999276800E+03 0.11674E-02 -0.38446E+00 57720 0.647E+00 0.416E-01
DAV: 2 -0.360004579010E+03 -0.53022E-02 -0.66933E-02 64545 0.781E-01 0.273E-01
DAV: 3 -0.360004113614E+03 0.46540E-03 -0.14217E-03 71169 0.157E-01 0.150E-01
DAV: 4 -0.360004094863E+03 0.18751E-04 -0.81458E-04 64446 0.105E-01 0.330E-02
DAV: 5 -0.360004090832E+03 0.40309E-05 -0.13273E-04 68217 0.480E-02 0.157E-02
DAV: 6 -0.360004090983E+03 -0.15118E-06 -0.18703E-05 45303 0.145E-02
552 F= -.36000409E+03 E0= -.36000817E+03 d E =-.364775E-02
trial-energy change: -0.003648 1 .order -0.003613 -0.004782 -0.002444
step: 0.6519(harm= 0.6519) dis= 0.02905 next Energy= -360.005333 (dE=-0.489E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360000187000E+03 0.39038E-02 -0.42001E+00 57720 0.676E+00 0.435E-01
DAV: 2 -0.360005965039E+03 -0.57780E-02 -0.73124E-02 64527 0.816E-01 0.286E-01
DAV: 3 -0.360005453109E+03 0.51193E-03 -0.15625E-03 71124 0.164E-01 0.157E-01
DAV: 4 -0.360005431463E+03 0.21646E-04 -0.89557E-04 64386 0.110E-01 0.347E-02
DAV: 5 -0.360005426928E+03 0.45350E-05 -0.14623E-04 68154 0.505E-02 0.165E-02
DAV: 6 -0.360005427098E+03 -0.17020E-06 -0.20843E-05 46374 0.152E-02
553 F= -.36000543E+03 E0= -.36000951E+03 d E =-.498387E-02
curvature: -10.13 expect dE=-0.199E+00 dE for cont linesearch -0.117E-08
trial: gam= 1.26721 g(F)= 0.196E-01 g(S)= 0.000E+00 ort =-0.733E-05 (trialstep = 0.234E+00)
search vector abs. value= 0.768E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360004709659E+03 0.71727E-03 -0.34220E+00 57720 0.609E+00 0.396E-01
DAV: 2 -0.360009403459E+03 -0.46938E-02 -0.59317E-02 63186 0.739E-01 0.258E-01
DAV: 3 -0.360008997523E+03 0.40594E-03 -0.12944E-03 69999 0.148E-01 0.144E-01
DAV: 4 -0.360008976722E+03 0.20801E-04 -0.76211E-04 63627 0.102E-01 0.322E-02
DAV: 5 -0.360008971285E+03 0.54373E-05 -0.13378E-04 69288 0.489E-02 0.150E-02
DAV: 6 -0.360008971495E+03 -0.21042E-06 -0.18313E-05 46410 0.141E-02
554 F= -.36000897E+03 E0= -.36001305E+03 d E =-.354440E-02
trial-energy change: -0.003544 1 .order -0.003496 -0.004581 -0.002412
step: 0.4418(harm= 0.4939) dis= 0.02483 next Energy= -360.010077 (dE=-0.465E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360006919566E+03 0.20517E-02 -0.27051E+00 57720 0.542E+00 0.352E-01
DAV: 2 -0.360010628653E+03 -0.37091E-02 -0.46885E-02 63267 0.657E-01 0.230E-01
DAV: 3 -0.360010308524E+03 0.32013E-03 -0.10234E-03 69990 0.132E-01 0.128E-01
DAV: 4 -0.360010293219E+03 0.15304E-04 -0.60158E-04 63564 0.904E-02 0.286E-02
DAV: 5 -0.360010288960E+03 0.42591E-05 -0.10550E-04 69252 0.434E-02 0.134E-02
DAV: 6 -0.360010289103E+03 -0.14274E-06 -0.14231E-05 42720 0.125E-02
555 F= -.36001029E+03 E0= -.36001437E+03 d E =-.486201E-02
curvature: -9.30 expect dE=-0.110E+00 dE for cont linesearch -0.488E-04
trial: gam= 0.45921 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.201E-02 (trialstep = 0.275E+00)
search vector abs. value= 0.176E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360011689193E+03 -0.14002E-02 -0.10846E+00 57726 0.345E+00 0.224E-01
DAV: 2 -0.360013209602E+03 -0.15204E-02 -0.18712E-02 63843 0.415E-01 0.147E-01
DAV: 3 -0.360013074028E+03 0.13557E-03 -0.41677E-04 69882 0.907E-02 0.806E-02
DAV: 4 -0.360013065305E+03 0.87230E-05 -0.24116E-04 64068 0.567E-02 0.184E-02
DAV: 5 -0.360013063196E+03 0.21087E-05 -0.37270E-05 60252 0.262E-02
556 F= -.36001306E+03 E0= -.36001715E+03 d E =-.277409E-02
trial-energy change: -0.002774 1 .order -0.002753 -0.003506 -0.002000
step: 0.6415(harm= 0.6415) dis= 0.01586 next Energy= -360.014371 (dE=-0.408E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360011995618E+03 0.10697E-02 -0.19135E+00 57720 0.458E+00 0.297E-01
DAV: 2 -0.360014693442E+03 -0.26978E-02 -0.33028E-02 63951 0.551E-01 0.195E-01
DAV: 3 -0.360014452903E+03 0.24054E-03 -0.73535E-04 69738 0.121E-01 0.107E-01
DAV: 4 -0.360014437196E+03 0.15707E-04 -0.42331E-04 64257 0.751E-02 0.245E-02
DAV: 5 -0.360014433748E+03 0.34485E-05 -0.66704E-05 69081 0.345E-02
557 F= -.36001443E+03 E0= -.36001852E+03 d E =-.414464E-02
curvature: -4.43 expect dE=-0.747E-01 dE for cont linesearch -0.105E-06
trial: gam= 1.55254 g(F)= 0.169E-01 g(S)= 0.000E+00 ort = 0.645E-04 (trialstep = 0.139E+00)
search vector abs. value= 0.440E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360015648287E+03 -0.12111E-02 -0.70704E-01 57726 0.276E+00 0.179E-01
DAV: 2 -0.360016610638E+03 -0.96235E-03 -0.11863E-02 64608 0.329E-01 0.115E-01
DAV: 3 -0.360016530241E+03 0.80398E-04 -0.24506E-04 69747 0.670E-02 0.620E-02
DAV: 4 -0.360016523015E+03 0.72259E-05 -0.13953E-04 65499 0.447E-02 0.125E-02
DAV: 5 -0.360016522428E+03 0.58669E-06 -0.23336E-05 47715 0.200E-02
558 F= -.36001652E+03 E0= -.36002061E+03 d E =-.208868E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002089 1 .order -0.002066 -0.002359 -0.001773
step: 0.5562(harm= 0.5597) dis= 0.02108 next Energy= -360.019181 (dE=-0.475E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360011811968E+03 0.47110E-02 -0.63627E+00 57720 0.829E+00 0.535E-01
DAV: 2 -0.360020453685E+03 -0.86417E-02 -0.10697E-01 64491 0.987E-01 0.345E-01
DAV: 3 -0.360019678935E+03 0.77475E-03 -0.22328E-03 69495 0.202E-01 0.188E-01
DAV: 4 -0.360019587413E+03 0.91522E-04 -0.12831E-03 65400 0.135E-01 0.382E-02
DAV: 5 -0.360019583666E+03 0.37469E-05 -0.22856E-04 70089 0.605E-02 0.202E-02
DAV: 6 -0.360019583465E+03 0.20039E-06 -0.28591E-05 55599 0.169E-02
559 F= -.36001958E+03 E0= -.36002367E+03 d E =-.514972E-02
curvature: -7.27 expect dE=-0.138E+00 dE for cont linesearch -0.331E-04
trial: gam= 0.94065 g(F)= 0.190E-01 g(S)= 0.000E+00 ort = 0.142E-02 (trialstep = 0.222E+00)
search vector abs. value= 0.411E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360021322067E+03 -0.17384E-02 -0.16211E+00 57720 0.417E+00 0.276E-01
DAV: 2 -0.360023425274E+03 -0.21032E-02 -0.27435E-02 65526 0.507E-01 0.182E-01
DAV: 3 -0.360023221990E+03 0.20328E-03 -0.67503E-04 68055 0.108E-01 0.103E-01
DAV: 4 -0.360023195214E+03 0.26776E-04 -0.39874E-04 62286 0.728E-02 0.244E-02
DAV: 5 -0.360023191747E+03 0.34664E-05 -0.66093E-05 70008 0.362E-02
560 F= -.36002319E+03 E0= -.36002728E+03 d E =-.360828E-02
trial-energy change: -0.003608 1 .order -0.003582 -0.004533 -0.002631
step: 0.5302(harm= 0.5302) dis= 0.01910 next Energy= -360.024985 (dE=-0.540E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360021437087E+03 0.17581E-02 -0.30976E+00 57720 0.576E+00 0.382E-01
DAV: 2 -0.360025472200E+03 -0.40351E-02 -0.52369E-02 65580 0.700E-01 0.251E-01
DAV: 3 -0.360025087475E+03 0.38472E-03 -0.12845E-03 67866 0.150E-01 0.142E-01
DAV: 4 -0.360025034584E+03 0.52891E-04 -0.74903E-04 62367 0.993E-02 0.336E-02
DAV: 5 -0.360025028354E+03 0.62297E-05 -0.12303E-04 72627 0.494E-02 0.145E-02
DAV: 6 -0.360025028723E+03 -0.36924E-06 -0.21884E-05 46320 0.152E-02
561 F= -.36002503E+03 E0= -.36002911E+03 d E =-.544526E-02
curvature: -5.35 expect dE=-0.105E+00 dE for cont linesearch -0.899E-07
trial: gam= 1.17347 g(F)= 0.197E-01 g(S)= 0.000E+00 ort =-0.831E-04 (trialstep = 0.199E+00)
search vector abs. value= 0.586E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360026265658E+03 -0.12373E-02 -0.17818E+00 57720 0.438E+00 0.295E-01
DAV: 2 -0.360028601443E+03 -0.23358E-02 -0.30324E-02 63114 0.531E-01 0.190E-01
DAV: 3 -0.360028396917E+03 0.20453E-03 -0.75637E-04 67839 0.110E-01 0.106E-01
DAV: 4 -0.360028373086E+03 0.23831E-04 -0.37173E-04 61296 0.720E-02 0.248E-02
DAV: 5 -0.360028369694E+03 0.33915E-05 -0.65236E-05 70188 0.346E-02
562 F= -.36002837E+03 E0= -.36003246E+03 d E =-.334097E-02
trial-energy change: -0.003341 1 .order -0.003319 -0.003900 -0.002737
step: 0.6687(harm= 0.6687) dis= 0.03080 next Energy= -360.031568 (dE=-0.654E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360019985458E+03 0.83876E-02 -0.98540E+00 57720 0.103E+01 0.694E-01
DAV: 2 -0.360033000302E+03 -0.13015E-01 -0.16818E-01 63285 0.125E+00 0.447E-01
DAV: 3 -0.360031864299E+03 0.11360E-02 -0.41602E-03 68748 0.258E-01 0.250E-01
DAV: 4 -0.360031711345E+03 0.15295E-03 -0.20591E-03 61332 0.169E-01 0.586E-02
DAV: 5 -0.360031693322E+03 0.18023E-04 -0.36101E-04 71115 0.814E-02 0.240E-02
DAV: 6 -0.360031694212E+03 -0.89016E-06 -0.58698E-05 64131 0.240E-02
563 F= -.36003169E+03 E0= -.36003578E+03 d E =-.666549E-02
curvature: -10.02 expect dE=-0.272E+00 dE for cont linesearch -0.441E-06
trial: gam= 1.22780 g(F)= 0.271E-01 g(S)= 0.000E+00 ort = 0.161E-03 (trialstep = 0.189E+00)
search vector abs. value= 0.911E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360033340879E+03 -0.16476E-02 -0.24766E+00 57720 0.517E+00 0.342E-01
DAV: 2 -0.360036502594E+03 -0.31617E-02 -0.40578E-02 62808 0.611E-01 0.224E-01
DAV: 3 -0.360036195280E+03 0.30731E-03 -0.89925E-04 68136 0.131E-01 0.122E-01
DAV: 4 -0.360036165123E+03 0.30157E-04 -0.53101E-04 62781 0.839E-02 0.261E-02
DAV: 5 -0.360036160996E+03 0.41265E-05 -0.90871E-05 69981 0.402E-02
564 F= -.36003616E+03 E0= -.36004025E+03 d E =-.446678E-02
trial-energy change: -0.004467 1 .order -0.004430 -0.005150 -0.003710
step: 0.6744(harm= 0.6744) dis= 0.03696 next Energy= -360.040899 (dE=-0.921E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360022302717E+03 0.13862E-01 -0.16389E+01 57720 0.133E+01 0.878E-01
DAV: 2 -0.360043370506E+03 -0.21068E-01 -0.26950E-01 62997 0.157E+00 0.575E-01
DAV: 3 -0.360041317050E+03 0.20535E-02 -0.60035E-03 68946 0.337E-01 0.315E-01
DAV: 4 -0.360041072056E+03 0.24499E-03 -0.35232E-03 62898 0.216E-01 0.675E-02
DAV: 5 -0.360041048512E+03 0.23544E-04 -0.60431E-04 69684 0.103E-01 0.313E-02
DAV: 6 -0.360041049730E+03 -0.12180E-05 -0.86852E-05 65247 0.293E-02
565 F= -.36004105E+03 E0= -.36004514E+03 d E =-.935552E-02
curvature: -11.25 expect dE=-0.310E+00 dE for cont linesearch -0.952E-09
trial: gam= 1.04148 g(F)= 0.276E-01 g(S)= 0.000E+00 ort = 0.878E-05 (trialstep = 0.256E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360040262155E+03 0.78636E-03 -0.52743E+00 57720 0.752E+00 0.491E-01
DAV: 2 -0.360046971407E+03 -0.67093E-02 -0.85589E-02 65211 0.886E-01 0.325E-01
DAV: 3 -0.360046263712E+03 0.70770E-03 -0.19206E-03 68739 0.192E-01 0.176E-01
DAV: 4 -0.360046179041E+03 0.84671E-04 -0.11550E-03 62349 0.123E-01 0.370E-02
DAV: 5 -0.360046172477E+03 0.65644E-05 -0.18909E-04 69531 0.566E-02 0.182E-02
DAV: 6 -0.360046172768E+03 -0.29146E-06 -0.26664E-05 53268 0.168E-02
566 F= -.36004617E+03 E0= -.36005026E+03 d E =-.512304E-02
trial-energy change: -0.005123 1 .order -0.005060 -0.007067 -0.003053
step: 0.4250(harm= 0.4513) dis= 0.02496 next Energy= -360.047195 (dE=-0.615E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360044804637E+03 0.13678E-02 -0.22830E+00 57720 0.495E+00 0.323E-01
DAV: 2 -0.360047702930E+03 -0.28983E-02 -0.36998E-02 65337 0.582E-01 0.214E-01
DAV: 3 -0.360047393807E+03 0.30912E-03 -0.82940E-04 68541 0.127E-01 0.116E-01
DAV: 4 -0.360047359078E+03 0.34728E-04 -0.50079E-04 62916 0.807E-02 0.244E-02
DAV: 5 -0.360047356096E+03 0.29825E-05 -0.82042E-05 69189 0.373E-02
567 F= -.36004736E+03 E0= -.36005145E+03 d E =-.630637E-02
curvature: -8.16 expect dE=-0.170E+00 dE for cont linesearch -0.196E-04
trial: gam= 0.69892 g(F)= 0.209E-01 g(S)= 0.000E+00 ort = 0.156E-02 (trialstep = 0.290E+00)
search vector abs. value= 0.519E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360048111210E+03 -0.75213E-03 -0.34237E+00 57720 0.605E+00 0.404E-01
DAV: 2 -0.360052470698E+03 -0.43595E-02 -0.56194E-02 64365 0.721E-01 0.263E-01
DAV: 3 -0.360052031157E+03 0.43954E-03 -0.13946E-03 68649 0.158E-01 0.144E-01
DAV: 4 -0.360051973821E+03 0.57335E-04 -0.72415E-04 64464 0.984E-02 0.324E-02
DAV: 5 -0.360051969502E+03 0.43192E-05 -0.11357E-04 70944 0.441E-02 0.148E-02
DAV: 6 -0.360051969374E+03 0.12773E-06 -0.17466E-05 42225 0.135E-02
568 F= -.36005197E+03 E0= -.36005606E+03 d E =-.461328E-02
trial-energy change: -0.004613 1 .order -0.004576 -0.006374 -0.002778
step: 0.5142(harm= 0.5142) dis= 0.02191 next Energy= -360.053006 (dE=-0.565E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360050773551E+03 0.11960E-02 -0.20449E+00 57720 0.467E+00 0.312E-01
DAV: 2 -0.360053364694E+03 -0.25911E-02 -0.33577E-02 64428 0.557E-01 0.204E-01
DAV: 3 -0.360053099338E+03 0.26536E-03 -0.83831E-04 68541 0.123E-01 0.111E-01
DAV: 4 -0.360053064874E+03 0.34464E-04 -0.43675E-04 64743 0.764E-02 0.252E-02
DAV: 5 -0.360053062274E+03 0.25995E-05 -0.68780E-05 70503 0.343E-02
569 F= -.36005306E+03 E0= -.36005715E+03 d E =-.570618E-02
curvature: -6.08 expect dE=-0.123E+00 dE for cont linesearch -0.285E-07
trial: gam= 1.07209 g(F)= 0.203E-01 g(S)= 0.000E+00 ort =-0.493E-04 (trialstep = 0.282E+00)
search vector abs. value= 0.617E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360052829564E+03 0.23531E-03 -0.37514E+00 57720 0.630E+00 0.428E-01
DAV: 2 -0.360057493220E+03 -0.46637E-02 -0.61420E-02 62700 0.755E-01 0.279E-01
DAV: 3 -0.360057025052E+03 0.46817E-03 -0.16295E-03 67857 0.166E-01 0.153E-01
DAV: 4 -0.360056962071E+03 0.62982E-04 -0.83536E-04 61728 0.105E-01 0.358E-02
DAV: 5 -0.360056952900E+03 0.91703E-05 -0.13319E-04 71538 0.507E-02 0.152E-02
DAV: 6 -0.360056953070E+03 -0.16952E-06 -0.23868E-05 49443 0.156E-02
570 F= -.36005695E+03 E0= -.36006104E+03 d E =-.389080E-02
trial-energy change: -0.003891 1 .order -0.003858 -0.005703 -0.002013
step: 0.4356(harm= 0.4356) dis= 0.02116 next Energy= -360.057469 (dE=-0.441E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360056302881E+03 0.65002E-03 -0.11168E+00 57720 0.344E+00 0.234E-01
DAV: 2 -0.360057684194E+03 -0.13813E-02 -0.18308E-02 63096 0.413E-01 0.152E-01
DAV: 3 -0.360057546471E+03 0.13772E-03 -0.49131E-04 67425 0.908E-02 0.839E-02
DAV: 4 -0.360057528860E+03 0.17611E-04 -0.25078E-04 63483 0.576E-02 0.198E-02
DAV: 5 -0.360057525773E+03 0.30870E-05 -0.38958E-05 61494 0.281E-02
571 F= -.36005753E+03 E0= -.36006162E+03 d E =-.446350E-02
curvature: -6.64 expect dE=-0.114E+00 dE for cont linesearch -0.155E-06
trial: gam= 0.78898 g(F)= 0.171E-01 g(S)= 0.000E+00 ort =-0.120E-03 (trialstep = 0.313E+00)
search vector abs. value= 0.401E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360058313439E+03 -0.78458E-03 -0.28888E+00 57720 0.553E+00 0.374E-01
DAV: 2 -0.360061861260E+03 -0.35478E-02 -0.46741E-02 65679 0.657E-01 0.246E-01
DAV: 3 -0.360061480282E+03 0.38098E-03 -0.11750E-03 67749 0.144E-01 0.134E-01
DAV: 4 -0.360061432915E+03 0.47368E-04 -0.62541E-04 64176 0.898E-02 0.300E-02
DAV: 5 -0.360061428241E+03 0.46740E-05 -0.10764E-04 69270 0.435E-02 0.130E-02
DAV: 6 -0.360061428091E+03 0.15015E-06 -0.14792E-05 42927 0.126E-02
572 F= -.36006143E+03 E0= -.36006552E+03 d E =-.390232E-02
trial-energy change: -0.003902 1 .order -0.003868 -0.005318 -0.002418
step: 0.5732(harm= 0.5732) dis= 0.02432 next Energy= -360.062402 (dE=-0.488E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360060291054E+03 0.11372E-02 -0.20089E+00 57720 0.461E+00 0.312E-01
DAV: 2 -0.360062751724E+03 -0.24607E-02 -0.32556E-02 65805 0.549E-01 0.205E-01
DAV: 3 -0.360062485709E+03 0.26602E-03 -0.82144E-04 67731 0.120E-01 0.112E-01
DAV: 4 -0.360062452269E+03 0.33440E-04 -0.44268E-04 64725 0.758E-02 0.252E-02
DAV: 5 -0.360062448797E+03 0.34717E-05 -0.76997E-05 69090 0.369E-02
573 F= -.36006245E+03 E0= -.36006654E+03 d E =-.492302E-02
curvature: -6.75 expect dE=-0.110E+00 dE for cont linesearch -0.100E-08
trial: gam= 0.96771 g(F)= 0.163E-01 g(S)= 0.000E+00 ort = 0.772E-05 (trialstep = 0.365E+00)
search vector abs. value= 0.392E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360063042857E+03 -0.59059E-03 -0.36270E+00 57720 0.619E+00 0.425E-01
DAV: 2 -0.360067496219E+03 -0.44534E-02 -0.58054E-02 66165 0.726E-01 0.277E-01
DAV: 3 -0.360066989469E+03 0.50675E-03 -0.13182E-03 70521 0.161E-01 0.145E-01
DAV: 4 -0.360066940367E+03 0.49102E-04 -0.70467E-04 64248 0.928E-02 0.304E-02
DAV: 5 -0.360066935330E+03 0.50372E-05 -0.10994E-04 67137 0.415E-02 0.141E-02
DAV: 6 -0.360066935126E+03 0.20371E-06 -0.14674E-05 41478 0.132E-02
574 F= -.36006694E+03 E0= -.36007103E+03 d E =-.448633E-02
trial-energy change: -0.004486 1 .order -0.004477 -0.005960 -0.002994
step: 0.7327(harm= 0.7327) dis= 0.03240 next Energy= -360.068436 (dE=-0.599E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360064527608E+03 0.24077E-02 -0.36953E+00 57720 0.625E+00 0.428E-01
DAV: 2 -0.360069054476E+03 -0.45269E-02 -0.59264E-02 66237 0.733E-01 0.280E-01
DAV: 3 -0.360068528742E+03 0.52573E-03 -0.13505E-03 70665 0.163E-01 0.147E-01
DAV: 4 -0.360068475554E+03 0.53187E-04 -0.73435E-04 64302 0.950E-02 0.310E-02
DAV: 5 -0.360068470261E+03 0.52934E-05 -0.11565E-04 66939 0.426E-02 0.144E-02
DAV: 6 -0.360068470069E+03 0.19191E-06 -0.15530E-05 42153 0.135E-02
575 F= -.36006847E+03 E0= -.36007256E+03 d E =-.602127E-02
curvature: -8.78 expect dE=-0.201E+00 dE for cont linesearch -0.173E-07
trial: gam= 1.39832 g(F)= 0.229E-01 g(S)= 0.000E+00 ort = 0.278E-04 (trialstep = 0.218E+00)
search vector abs. value= 0.789E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360069977238E+03 -0.15070E-02 -0.25128E+00 57720 0.514E+00 0.355E-01
DAV: 2 -0.360072953934E+03 -0.29767E-02 -0.39359E-02 65607 0.602E-01 0.238E-01
DAV: 3 -0.360072595027E+03 0.35891E-03 -0.92214E-04 70143 0.141E-01 0.129E-01
DAV: 4 -0.360072554481E+03 0.40546E-04 -0.60640E-04 64086 0.857E-02 0.285E-02
DAV: 5 -0.360072545759E+03 0.87222E-05 -0.96511E-05 67740 0.426E-02
576 F= -.36007255E+03 E0= -.36007664E+03 d E =-.407569E-02
trial-energy change: -0.004076 1 .order -0.004064 -0.004999 -0.003130
step: 0.5820(harm= 0.5820) dis= 0.03698 next Energy= -360.075154 (dE=-0.668E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360067918672E+03 0.46358E-02 -0.70387E+00 57720 0.861E+00 0.594E-01
DAV: 2 -0.360076302654E+03 -0.83840E-02 -0.11028E-01 65562 0.101E+00 0.398E-01
DAV: 3 -0.360075313086E+03 0.98957E-03 -0.25694E-03 70080 0.234E-01 0.215E-01
DAV: 4 -0.360075198345E+03 0.11474E-03 -0.16709E-03 63465 0.142E-01 0.471E-02
DAV: 5 -0.360075175301E+03 0.23044E-04 -0.26335E-04 67965 0.701E-02 0.212E-02
DAV: 6 -0.360075176870E+03 -0.15693E-05 -0.48609E-05 63582 0.218E-02
577 F= -.36007518E+03 E0= -.36007927E+03 d E =-.670680E-02
curvature: -10.00 expect dE=-0.313E+00 dE for cont linesearch -0.827E-07
trial: gam= 1.36230 g(F)= 0.313E-01 g(S)= 0.000E+00 ort =-0.808E-04 (trialstep = 0.153E+00)
search vector abs. value= 0.150E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360076618351E+03 -0.14431E-02 -0.24643E+00 57720 0.508E+00 0.353E-01
DAV: 2 -0.360079592854E+03 -0.29745E-02 -0.39202E-02 65751 0.600E-01 0.229E-01
DAV: 3 -0.360079249888E+03 0.34297E-03 -0.90346E-04 70098 0.130E-01 0.122E-01
DAV: 4 -0.360079216806E+03 0.33082E-04 -0.52009E-04 65238 0.807E-02 0.250E-02
DAV: 5 -0.360079212104E+03 0.47015E-05 -0.80954E-05 69261 0.367E-02
578 F= -.36007921E+03 E0= -.36008330E+03 d E =-.403523E-02
trial-energy change: -0.004035 1 .order -0.003995 -0.004782 -0.003208
step: 0.3799(harm= 0.4656) dis= 0.03313 next Energy= -360.081713 (dE=-0.654E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360076707191E+03 0.25096E-02 -0.53843E+00 57720 0.751E+00 0.521E-01
DAV: 2 -0.360083218362E+03 -0.65112E-02 -0.85442E-02 65652 0.885E-01 0.338E-01
DAV: 3 -0.360082473149E+03 0.74521E-03 -0.19577E-03 69981 0.191E-01 0.179E-01
DAV: 4 -0.360082400620E+03 0.72530E-04 -0.11167E-03 64878 0.118E-01 0.366E-02
DAV: 5 -0.360082390923E+03 0.96972E-05 -0.17246E-04 69468 0.533E-02 0.171E-02
DAV: 6 -0.360082390842E+03 0.80467E-07 -0.23968E-05 50685 0.159E-02
579 F= -.36008239E+03 E0= -.36008648E+03 d E =-.721397E-02
curvature: -10.32 expect dE=-0.187E+00 dE for cont linesearch -0.286E-03
ZBRENT: extrapolating
opt : 0.4806 next Energy= -360.082715 (dE=-0.754E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360081624834E+03 0.76609E-03 -0.10632E+00 57720 0.334E+00 0.232E-01
DAV: 2 -0.360082907373E+03 -0.12825E-02 -0.16912E-02 66165 0.394E-01 0.150E-01
DAV: 3 -0.360082760494E+03 0.14688E-03 -0.38999E-04 70809 0.853E-02 0.797E-02
DAV: 4 -0.360082746864E+03 0.13629E-04 -0.22444E-04 65157 0.532E-02 0.164E-02
DAV: 5 -0.360082744737E+03 0.21277E-05 -0.33898E-05 57741 0.240E-02
580 F= -.36008274E+03 E0= -.36008683E+03 d E =-.756787E-02
curvature: -11.69 expect dE=-0.309E+00 dE for cont linesearch -0.266E-06
trial: gam= 0.82613 g(F)= 0.264E-01 g(S)= 0.000E+00 ort =-0.184E-03 (trialstep = 0.219E+00)
search vector abs. value= 0.105E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360083784823E+03 -0.10380E-02 -0.34617E+00 57720 0.601E+00 0.418E-01
DAV: 2 -0.360087860547E+03 -0.40757E-02 -0.54053E-02 64527 0.709E-01 0.275E-01
DAV: 3 -0.360087370919E+03 0.48963E-03 -0.13204E-03 69504 0.164E-01 0.148E-01
DAV: 4 -0.360087321358E+03 0.49561E-04 -0.81790E-04 64887 0.100E-01 0.333E-02
DAV: 5 -0.360087310469E+03 0.10889E-04 -0.12317E-04 68820 0.490E-02 0.150E-02
DAV: 6 -0.360087310828E+03 -0.35927E-06 -0.22826E-05 49335 0.155E-02
581 F= -.36008731E+03 E0= -.36009140E+03 d E =-.456609E-02
trial-energy change: -0.004566 1 .order -0.004500 -0.005752 -0.003248
step: 0.4347(harm= 0.5025) dis= 0.03125 next Energy= -360.088978 (dE=-0.623E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360085863377E+03 0.14471E-02 -0.33750E+00 57720 0.593E+00 0.413E-01
DAV: 2 -0.360089830941E+03 -0.39676E-02 -0.52781E-02 64509 0.701E-01 0.272E-01
DAV: 3 -0.360089352173E+03 0.47877E-03 -0.12953E-03 69585 0.162E-01 0.146E-01
DAV: 4 -0.360089303807E+03 0.48367E-04 -0.80781E-04 64887 0.100E-01 0.331E-02
DAV: 5 -0.360089292875E+03 0.10931E-04 -0.12247E-04 68964 0.490E-02 0.149E-02
DAV: 6 -0.360089293229E+03 -0.35348E-06 -0.22711E-05 49560 0.154E-02
582 F= -.36008929E+03 E0= -.36009338E+03 d E =-.654849E-02
curvature: -9.43 expect dE=-0.134E+00 dE for cont linesearch -0.905E-04
ZBRENT: extrapolating
opt : 0.4933 next Energy= -360.089386 (dE=-0.664E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360089139873E+03 0.15300E-03 -0.24864E-01 57720 0.161E+00 0.113E-01
DAV: 2 -0.360089433956E+03 -0.29408E-03 -0.39042E-03 64977 0.191E-01 0.739E-02
DAV: 3 -0.360089399935E+03 0.34021E-04 -0.95626E-05 69966 0.439E-02 0.398E-02
DAV: 4 -0.360089396774E+03 0.31612E-05 -0.59912E-05 64068 0.273E-02
583 F= -.36008940E+03 E0= -.36009349E+03 d E =-.665204E-02
curvature: -9.68 expect dE=-0.173E+00 dE for cont linesearch -0.145E-04
trial: gam= 0.67993 g(F)= 0.179E-01 g(S)= 0.000E+00 ort =-0.125E-02 (trialstep = 0.274E+00)
search vector abs. value= 0.500E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360090567128E+03 -0.11672E-02 -0.25404E+00 57720 0.515E+00 0.355E-01
DAV: 2 -0.360093572340E+03 -0.30052E-02 -0.39182E-02 64995 0.601E-01 0.236E-01
DAV: 3 -0.360093200104E+03 0.37224E-03 -0.92423E-04 69522 0.143E-01 0.125E-01
DAV: 4 -0.360093162044E+03 0.38060E-04 -0.60017E-04 65202 0.860E-02 0.282E-02
DAV: 5 -0.360093153106E+03 0.89381E-05 -0.93061E-05 68289 0.423E-02
584 F= -.36009315E+03 E0= -.36009724E+03 d E =-.375633E-02
trial-energy change: -0.003756 1 .order -0.003609 -0.004656 -0.002563
step: 0.4683(harm= 0.6087) dis= 0.02282 next Energy= -360.094118 (dE=-0.472E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360093094099E+03 0.67945E-04 -0.12842E+00 57720 0.367E+00 0.252E-01
DAV: 2 -0.360094618465E+03 -0.15244E-02 -0.19760E-02 65166 0.427E-01 0.167E-01
DAV: 3 -0.360094437948E+03 0.18052E-03 -0.45888E-04 69765 0.100E-01 0.882E-02
DAV: 4 -0.360094421011E+03 0.16937E-04 -0.29564E-04 65031 0.604E-02 0.196E-02
DAV: 5 -0.360094416363E+03 0.46480E-05 -0.44810E-05 63690 0.297E-02
585 F= -.36009442E+03 E0= -.36009851E+03 d E =-.501959E-02
curvature: -7.38 expect dE=-0.980E-01 dE for cont linesearch -0.169E-03
ZBRENT: increasing intervall
opt : 0.8577 next Energy= -360.093408 (dE=-0.401E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360088225232E+03 0.61958E-02 -0.51370E+00 57720 0.733E+00 0.503E-01
DAV: 2 -0.360094275964E+03 -0.60507E-02 -0.78942E-02 64959 0.853E-01 0.335E-01
DAV: 3 -0.360093528319E+03 0.74765E-03 -0.18570E-03 69369 0.201E-01 0.177E-01
DAV: 4 -0.360093453669E+03 0.74650E-04 -0.11936E-03 65139 0.121E-01 0.395E-02
DAV: 5 -0.360093436140E+03 0.17529E-04 -0.18460E-04 68820 0.596E-02 0.185E-02
DAV: 6 -0.360093437280E+03 -0.11402E-05 -0.35506E-05 58902 0.191E-02
586 F= -.36009344E+03 E0= -.36009753E+03 d E =-.404051E-02
curvature: 43.94 expect dE= 0.202E+01 dE for cont linesearch 0.672E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5770 next Energy= -360.094600 (dE=-0.520E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360091949046E+03 0.14871E-02 -0.26673E+00 57720 0.528E+00 0.361E-01
DAV: 2 -0.360095078334E+03 -0.31293E-02 -0.40987E-02 65109 0.614E-01 0.241E-01
DAV: 3 -0.360094672250E+03 0.40608E-03 -0.96942E-04 69360 0.146E-01 0.128E-01
DAV: 4 -0.360094628101E+03 0.44149E-04 -0.63194E-04 65553 0.882E-02 0.287E-02
DAV: 5 -0.360094619104E+03 0.89969E-05 -0.98134E-05 67938 0.432E-02
587 F= -.36009462E+03 E0= -.36009871E+03 d E =-.522233E-02
curvature: -1.20 expect dE=-0.223E-01 dE for cont linesearch -0.202E-06
trial: gam= 1.02550 g(F)= 0.185E-01 g(S)= 0.000E+00 ort = 0.290E-03 (trialstep = 0.307E+00)
search vector abs. value= 0.545E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360094961612E+03 -0.33351E-03 -0.35486E+00 57720 0.610E+00 0.415E-01
DAV: 2 -0.360099273588E+03 -0.43120E-02 -0.56588E-02 67380 0.718E-01 0.274E-01
DAV: 3 -0.360098725096E+03 0.54849E-03 -0.12384E-03 70512 0.155E-01 0.143E-01
DAV: 4 -0.360098657587E+03 0.67509E-04 -0.76513E-04 66246 0.981E-02 0.289E-02
DAV: 5 -0.360098653430E+03 0.41569E-05 -0.11712E-04 65922 0.424E-02 0.143E-02
DAV: 6 -0.360098653149E+03 0.28154E-06 -0.14971E-05 40803 0.133E-02
588 F= -.36009865E+03 E0= -.36010274E+03 d E =-.403404E-02
trial-energy change: -0.004034 1 .order -0.004010 -0.005780 -0.002241
step: 0.5009(harm= 0.5009) dis= 0.02506 next Energy= -360.099338 (dE=-0.472E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360097897766E+03 0.75566E-03 -0.14230E+00 57720 0.386E+00 0.264E-01
DAV: 2 -0.360099645364E+03 -0.17476E-02 -0.22770E-02 67713 0.455E-01 0.174E-01
DAV: 3 -0.360099432505E+03 0.21286E-03 -0.49294E-04 70854 0.978E-02 0.908E-02
DAV: 4 -0.360099407665E+03 0.24840E-04 -0.30474E-04 65868 0.621E-02 0.182E-02
DAV: 5 -0.360099405869E+03 0.17962E-05 -0.46086E-05 62718 0.268E-02
589 F= -.36009941E+03 E0= -.36010349E+03 d E =-.478676E-02
curvature: -7.25 expect dE=-0.127E+00 dE for cont linesearch -0.751E-07
trial: gam= 0.94763 g(F)= 0.176E-01 g(S)= 0.000E+00 ort = 0.752E-04 (trialstep = 0.346E+00)
search vector abs. value= 0.507E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360099583936E+03 -0.17627E-03 -0.39501E+00 57720 0.642E+00 0.446E-01
DAV: 2 -0.360104124516E+03 -0.45406E-02 -0.61197E-02 66465 0.757E-01 0.301E-01
DAV: 3 -0.360103555968E+03 0.56855E-03 -0.16145E-03 69162 0.178E-01 0.164E-01
DAV: 4 -0.360103473181E+03 0.82786E-04 -0.95934E-04 64923 0.109E-01 0.374E-02
DAV: 5 -0.360103462800E+03 0.10382E-04 -0.14766E-04 69738 0.525E-02 0.161E-02
DAV: 6 -0.360103463146E+03 -0.34631E-06 -0.25442E-05 48570 0.162E-02
590 F= -.36010346E+03 E0= -.36010755E+03 d E =-.405728E-02
trial-energy change: -0.004057 1 .order -0.003987 -0.006091 -0.001883
step: 0.4813(harm= 0.5003) dis= 0.02246 next Energy= -360.103837 (dE=-0.443E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360103291175E+03 0.17162E-03 -0.61013E-01 57720 0.252E+00 0.176E-01
DAV: 2 -0.360103993941E+03 -0.70277E-03 -0.94905E-03 66804 0.299E-01 0.119E-01
DAV: 3 -0.360103907473E+03 0.86468E-04 -0.25035E-04 69432 0.701E-02 0.649E-02
DAV: 4 -0.360103894906E+03 0.12567E-04 -0.15111E-04 64869 0.434E-02 0.149E-02
DAV: 5 -0.360103892903E+03 0.20025E-05 -0.21817E-05 46617 0.211E-02
591 F= -.36010389E+03 E0= -.36010798E+03 d E =-.448703E-02
curvature: -7.09 expect dE=-0.113E+00 dE for cont linesearch -0.493E-05
trial: gam= 0.89840 g(F)= 0.160E-01 g(S)= 0.000E+00 ort = 0.594E-03 (trialstep = 0.373E+00)
search vector abs. value= 0.426E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360104519351E+03 -0.62445E-03 -0.39343E+00 57720 0.642E+00 0.447E-01
DAV: 2 -0.360109020965E+03 -0.45016E-02 -0.60698E-02 66480 0.755E-01 0.294E-01
DAV: 3 -0.360108502919E+03 0.51805E-03 -0.14968E-03 71961 0.163E-01 0.158E-01
DAV: 4 -0.360108435456E+03 0.67464E-04 -0.80251E-04 65715 0.100E-01 0.337E-02
DAV: 5 -0.360108426079E+03 0.93767E-05 -0.12642E-04 69576 0.481E-02 0.141E-02
DAV: 6 -0.360108426146E+03 -0.66950E-07 -0.18731E-05 41523 0.145E-02
592 F= -.36010843E+03 E0= -.36011252E+03 d E =-.453324E-02
trial-energy change: -0.004533 1 .order -0.004498 -0.006158 -0.002838
step: 0.6915(harm= 0.6915) dis= 0.02801 next Energy= -360.109605 (dE=-0.571E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360106821639E+03 0.16044E-02 -0.28777E+00 57720 0.549E+00 0.383E-01
DAV: 2 -0.360110105911E+03 -0.32843E-02 -0.44450E-02 66615 0.647E-01 0.252E-01
DAV: 3 -0.360109727323E+03 0.37859E-03 -0.11063E-03 72006 0.140E-01 0.136E-01
DAV: 4 -0.360109677548E+03 0.49774E-04 -0.59044E-04 65760 0.863E-02 0.289E-02
DAV: 5 -0.360109670602E+03 0.69463E-05 -0.93488E-05 69729 0.413E-02
593 F= -.36010967E+03 E0= -.36011377E+03 d E =-.577770E-02
curvature: -8.92 expect dE=-0.187E+00 dE for cont linesearch -0.521E-08
trial: gam= 1.37168 g(F)= 0.210E-01 g(S)= 0.000E+00 ort =-0.158E-04 (trialstep = 0.226E+00)
search vector abs. value= 0.823E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360110930801E+03 -0.12533E-02 -0.28926E+00 57720 0.550E+00 0.372E-01
DAV: 2 -0.360114183416E+03 -0.32526E-02 -0.42645E-02 66525 0.628E-01 0.250E-01
DAV: 3 -0.360113784999E+03 0.39842E-03 -0.93395E-04 71736 0.141E-01 0.133E-01
DAV: 4 -0.360113738718E+03 0.46281E-04 -0.61412E-04 65751 0.868E-02 0.263E-02
DAV: 5 -0.360113732512E+03 0.62062E-05 -0.96459E-05 66345 0.408E-02
594 F= -.36011373E+03 E0= -.36011783E+03 d E =-.406191E-02
trial-energy change: -0.004062 1 .order -0.004012 -0.004734 -0.003291
step: 0.5658(harm= 0.7417) dis= 0.03109 next Energy= -360.116374 (dE=-0.670E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360110803062E+03 0.29357E-02 -0.65284E+00 57720 0.826E+00 0.559E-01
DAV: 2 -0.360118143281E+03 -0.73402E-02 -0.96490E-02 66462 0.945E-01 0.375E-01
DAV: 3 -0.360117234963E+03 0.90832E-03 -0.21159E-03 71808 0.212E-01 0.201E-01
DAV: 4 -0.360117125520E+03 0.10944E-03 -0.14059E-03 65733 0.132E-01 0.397E-02
DAV: 5 -0.360117111515E+03 0.14005E-04 -0.22190E-04 66480 0.620E-02 0.188E-02
DAV: 6 -0.360117111824E+03 -0.30887E-06 -0.31915E-05 57291 0.186E-02
595 F= -.36011711E+03 E0= -.36012121E+03 d E =-.744122E-02
curvature: -12.89 expect dE=-0.200E+00 dE for cont linesearch -0.374E-03
ZBRENT: increasing intervall
opt : 1.2453 next Energy= -360.113867 (dE=-0.420E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360088598152E+03 0.28513E-01 -0.26074E+01 57720 0.165E+01 0.112E+00
DAV: 2 -0.360118147766E+03 -0.29550E-01 -0.38984E-01 66390 0.190E+00 0.752E-01
DAV: 3 -0.360114424114E+03 0.37237E-02 -0.85856E-03 71736 0.425E-01 0.408E-01
DAV: 4 -0.360113921998E+03 0.50212E-03 -0.57206E-03 65868 0.267E-01 0.802E-02
DAV: 5 -0.360113874480E+03 0.47519E-04 -0.90310E-04 66633 0.124E-01 0.380E-02
DAV: 6 -0.360113875604E+03 -0.11246E-05 -0.13042E-04 67713 0.371E-02 0.192E-02
DAV: 7 -0.360113873098E+03 0.25063E-05 -0.15325E-05 40443 0.155E-02
596 F= -.36011387E+03 E0= -.36011796E+03 d E =-.420250E-02
curvature: 111.75 expect dE= 0.849E+01 dE for cont linesearch 0.283E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7377 next Energy= -360.117532 (dE=-0.786E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360103505804E+03 0.10370E-01 -0.14560E+01 57720 0.123E+01 0.834E-01
DAV: 2 -0.360119981197E+03 -0.16475E-01 -0.21645E-01 66300 0.142E+00 0.561E-01
DAV: 3 -0.360117869030E+03 0.21122E-02 -0.47878E-03 71691 0.318E-01 0.302E-01
DAV: 4 -0.360117582330E+03 0.28670E-03 -0.31960E-03 66444 0.199E-01 0.597E-02
DAV: 5 -0.360117552356E+03 0.29974E-04 -0.50944E-04 66795 0.931E-02 0.283E-02
DAV: 6 -0.360117552706E+03 -0.34913E-06 -0.71685E-05 66579 0.276E-02
597 F= -.36011755E+03 E0= -.36012165E+03 d E =-.788210E-02
curvature: -1.66 expect dE=-0.395E-01 dE for cont linesearch -0.900E-07
trial: gam= 1.09534 g(F)= 0.239E-01 g(S)= 0.000E+00 ort = 0.211E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.101E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360117212702E+03 0.33965E-03 -0.50473E+00 57720 0.727E+00 0.489E-01
DAV: 2 -0.360122956927E+03 -0.57442E-02 -0.75632E-02 66552 0.836E-01 0.329E-01
DAV: 3 -0.360122194953E+03 0.76197E-03 -0.17656E-03 72375 0.193E-01 0.173E-01
DAV: 4 -0.360122096718E+03 0.98234E-04 -0.10679E-03 66075 0.115E-01 0.346E-02
DAV: 5 -0.360122089178E+03 0.75405E-05 -0.16365E-04 66300 0.508E-02 0.171E-02
DAV: 6 -0.360122088997E+03 0.18125E-06 -0.22029E-05 46572 0.160E-02
598 F= -.36012209E+03 E0= -.36012618E+03 d E =-.453629E-02
trial-energy change: -0.004536 1 .order -0.004536 -0.006435 -0.002638
step: 0.4527(harm= 0.4527) dis= 0.02742 next Energy= -360.123005 (dE=-0.545E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360120650672E+03 0.14385E-02 -0.24389E+00 57720 0.505E+00 0.342E-01
DAV: 2 -0.360123458971E+03 -0.28083E-02 -0.36798E-02 66840 0.583E-01 0.229E-01
DAV: 3 -0.360123095234E+03 0.36374E-03 -0.85161E-04 72429 0.134E-01 0.121E-01
DAV: 4 -0.360123049555E+03 0.45680E-04 -0.52402E-04 66039 0.806E-02 0.243E-02
DAV: 5 -0.360123045344E+03 0.42106E-05 -0.81099E-05 66291 0.361E-02
599 F= -.36012305E+03 E0= -.36012713E+03 d E =-.549264E-02
curvature: -9.51 expect dE=-0.196E+00 dE for cont linesearch -0.166E-08
trial: gam= 0.84609 g(F)= 0.206E-01 g(S)= 0.000E+00 ort =-0.133E-04 (trialstep = 0.304E+00)
search vector abs. value= 0.745E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360122783943E+03 0.26561E-03 -0.47795E+00 57720 0.707E+00 0.485E-01
DAV: 2 -0.360128412700E+03 -0.56288E-02 -0.73971E-02 66255 0.825E-01 0.321E-01
DAV: 3 -0.360127726964E+03 0.68574E-03 -0.16780E-03 72375 0.185E-01 0.173E-01
DAV: 4 -0.360127642795E+03 0.84169E-04 -0.10077E-03 66579 0.113E-01 0.358E-02
DAV: 5 -0.360127635855E+03 0.69397E-05 -0.15468E-04 67074 0.500E-02 0.167E-02
DAV: 6 -0.360127635489E+03 0.36555E-06 -0.22242E-05 44889 0.161E-02
600 F= -.36012764E+03 E0= -.36013173E+03 d E =-.459015E-02
trial-energy change: -0.004590 1 .order -0.004546 -0.006251 -0.002841
step: 0.5277(harm= 0.5578) dis= 0.02768 next Energy= -360.128696 (dE=-0.565E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360126210803E+03 0.14251E-02 -0.25784E+00 57720 0.520E+00 0.356E-01
DAV: 2 -0.360129241731E+03 -0.30309E-02 -0.39946E-02 66336 0.606E-01 0.236E-01
DAV: 3 -0.360128867128E+03 0.37460E-03 -0.91261E-04 72474 0.136E-01 0.127E-01
DAV: 4 -0.360128820304E+03 0.46824E-04 -0.55064E-04 66642 0.838E-02 0.264E-02
DAV: 5 -0.360128816540E+03 0.37637E-05 -0.85090E-05 66912 0.371E-02
601 F= -.36012882E+03 E0= -.36013291E+03 d E =-.577120E-02
curvature: -9.97 expect dE=-0.222E+00 dE for cont linesearch -0.122E-04
trial: gam= 1.03650 g(F)= 0.223E-01 g(S)= 0.000E+00 ort = 0.957E-03 (trialstep = 0.315E+00)
search vector abs. value= 0.825E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360127751849E+03 0.10685E-02 -0.56647E+00 57720 0.770E+00 0.529E-01
DAV: 2 -0.360134369115E+03 -0.66173E-02 -0.88624E-02 68253 0.908E-01 0.352E-01
DAV: 3 -0.360133559494E+03 0.80962E-03 -0.21890E-03 71340 0.201E-01 0.194E-01
DAV: 4 -0.360133440380E+03 0.11911E-03 -0.12667E-03 66426 0.129E-01 0.412E-02
DAV: 5 -0.360133434063E+03 0.63165E-05 -0.20381E-04 67641 0.575E-02 0.183E-02
DAV: 6 -0.360133433591E+03 0.47261E-06 -0.29949E-05 55779 0.180E-02
602 F= -.36013343E+03 E0= -.36013753E+03 d E =-.461705E-02
trial-energy change: -0.004617 1 .order -0.004561 -0.007337 -0.001785
step: 0.4092(harm= 0.4166) dis= 0.02287 next Energy= -360.133701 (dE=-0.488E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360133221560E+03 0.21250E-03 -0.50395E-01 57720 0.230E+00 0.159E-01
DAV: 2 -0.360133812911E+03 -0.59135E-03 -0.79214E-03 68307 0.272E-01 0.105E-01
DAV: 3 -0.360133741090E+03 0.71822E-04 -0.19871E-04 71295 0.604E-02 0.580E-02
DAV: 4 -0.360133730564E+03 0.10526E-04 -0.11381E-04 66534 0.388E-02 0.124E-02
DAV: 5 -0.360133729736E+03 0.82758E-06 -0.16985E-05 41847 0.174E-02
603 F= -.36013373E+03 E0= -.36013782E+03 d E =-.491320E-02
curvature: -7.34 expect dE=-0.832E-01 dE for cont linesearch -0.264E-06
trial: gam= 0.57697 g(F)= 0.113E-01 g(S)= 0.000E+00 ort = 0.172E-03 (trialstep = 0.334E+00)
search vector abs. value= 0.286E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360134393148E+03 -0.66258E-03 -0.21797E+00 57720 0.477E+00 0.326E-01
DAV: 2 -0.360136888324E+03 -0.24952E-02 -0.33796E-02 67719 0.558E-01 0.219E-01
DAV: 3 -0.360136561665E+03 0.32666E-03 -0.81970E-04 71286 0.125E-01 0.119E-01
DAV: 4 -0.360136513807E+03 0.47858E-04 -0.49749E-04 67317 0.793E-02 0.250E-02
DAV: 5 -0.360136511222E+03 0.25847E-05 -0.79197E-05 66345 0.355E-02
604 F= -.36013651E+03 E0= -.36014061E+03 d E =-.278149E-02
trial-energy change: -0.002781 1 .order -0.002728 -0.003820 -0.001636
step: 0.5362(harm= 0.5842) dis= 0.01777 next Energy= -360.137018 (dE=-0.329E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360136325725E+03 0.18808E-03 -0.79869E-01 57720 0.289E+00 0.198E-01
DAV: 2 -0.360137253151E+03 -0.92743E-03 -0.12407E-02 67929 0.338E-01 0.132E-01
DAV: 3 -0.360137137869E+03 0.11528E-03 -0.29606E-04 71232 0.752E-02 0.719E-02
DAV: 4 -0.360137121683E+03 0.16186E-04 -0.17937E-04 67254 0.476E-02 0.150E-02
DAV: 5 -0.360137120543E+03 0.11394E-05 -0.27269E-05 50145 0.214E-02
605 F= -.36013712E+03 E0= -.36014122E+03 d E =-.339081E-02
curvature: -7.04 expect dE=-0.851E-01 dE for cont linesearch -0.156E-04
trial: gam= 0.98249 g(F)= 0.121E-01 g(S)= 0.000E+00 ort = 0.797E-03 (trialstep = 0.370E+00)
search vector abs. value= 0.290E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360137962246E+03 -0.84056E-03 -0.27056E+00 57720 0.533E+00 0.366E-01
DAV: 2 -0.360141147555E+03 -0.31853E-02 -0.42023E-02 67206 0.621E-01 0.241E-01
DAV: 3 -0.360140740503E+03 0.40705E-03 -0.99072E-04 72303 0.139E-01 0.125E-01
DAV: 4 -0.360140696477E+03 0.44026E-04 -0.55489E-04 66939 0.823E-02 0.265E-02
DAV: 5 -0.360140691564E+03 0.49127E-05 -0.81114E-05 66732 0.356E-02
606 F= -.36014069E+03 E0= -.36014479E+03 d E =-.357102E-02
trial-energy change: -0.003571 1 .order -0.003522 -0.004759 -0.002285
step: 0.6520(harm= 0.7112) dis= 0.02158 next Energy= -360.141586 (dE=-0.447E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360140118703E+03 0.57777E-03 -0.15783E+00 57720 0.407E+00 0.280E-01
DAV: 2 -0.360141992656E+03 -0.18740E-02 -0.24551E-02 67254 0.475E-01 0.184E-01
DAV: 3 -0.360141759383E+03 0.23327E-03 -0.57366E-04 72303 0.106E-01 0.956E-02
DAV: 4 -0.360141734910E+03 0.24473E-04 -0.31975E-04 66894 0.626E-02 0.201E-02
DAV: 5 -0.360141731946E+03 0.29644E-05 -0.46250E-05 62754 0.271E-02
607 F= -.36014173E+03 E0= -.36014583E+03 d E =-.461140E-02
curvature: -7.76 expect dE=-0.116E+00 dE for cont linesearch -0.266E-04
trial: gam= 1.28793 g(F)= 0.149E-01 g(S)= 0.000E+00 ort = 0.997E-03 (trialstep = 0.248E+00)
search vector abs. value= 0.498E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360142880571E+03 -0.11457E-02 -0.20569E+00 57720 0.462E+00 0.317E-01
DAV: 2 -0.360145174413E+03 -0.22938E-02 -0.30663E-02 67551 0.535E-01 0.216E-01
DAV: 3 -0.360144848870E+03 0.32554E-03 -0.76070E-04 71637 0.129E-01 0.116E-01
DAV: 4 -0.360144804319E+03 0.44550E-04 -0.51835E-04 67731 0.800E-02 0.247E-02
DAV: 5 -0.360144799398E+03 0.49219E-05 -0.80355E-05 66345 0.357E-02
608 F= -.36014480E+03 E0= -.36014890E+03 d E =-.306745E-02
trial-energy change: -0.003067 1 .order -0.003015 -0.004019 -0.002012
step: 0.4424(harm= 0.4964) dis= 0.01879 next Energy= -360.145614 (dE=-0.388E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360144617871E+03 0.18645E-03 -0.12670E+00 57720 0.363E+00 0.249E-01
DAV: 2 -0.360146040143E+03 -0.14223E-02 -0.18920E-02 67713 0.420E-01 0.169E-01
DAV: 3 -0.360145842366E+03 0.19778E-03 -0.46576E-04 71574 0.101E-01 0.912E-02
DAV: 4 -0.360145815522E+03 0.26844E-04 -0.32055E-04 67776 0.629E-02 0.195E-02
DAV: 5 -0.360145812313E+03 0.32090E-05 -0.49399E-05 62358 0.282E-02
609 F= -.36014581E+03 E0= -.36014991E+03 d E =-.408037E-02
curvature: -7.27 expect dE=-0.843E-01 dE for cont linesearch -0.479E-04
trial: gam= 0.75359 g(F)= 0.116E-01 g(S)= 0.000E+00 ort = 0.181E-02 (trialstep = 0.287E+00)
search vector abs. value= 0.297E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360146969681E+03 -0.11542E-02 -0.16865E+00 57720 0.417E+00 0.288E-01
DAV: 2 -0.360148850098E+03 -0.18804E-02 -0.25586E-02 67902 0.488E-01 0.189E-01
DAV: 3 -0.360148591490E+03 0.25861E-03 -0.66363E-04 71484 0.106E-01 0.981E-02
DAV: 4 -0.360148561696E+03 0.29795E-04 -0.33133E-04 67200 0.635E-02 0.204E-02
DAV: 5 -0.360148560156E+03 0.15398E-05 -0.48987E-05 63366 0.268E-02
610 F= -.36014856E+03 E0= -.36015266E+03 d E =-.274784E-02
trial-energy change: -0.002748 1 .order -0.002709 -0.003720 -0.001697
step: 0.5274(harm= 0.5274) dis= 0.01706 next Energy= -360.149233 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360148184539E+03 0.37716E-03 -0.11878E+00 57720 0.350E+00 0.242E-01
DAV: 2 -0.360149512348E+03 -0.13278E-02 -0.18015E-02 67974 0.409E-01 0.159E-01
DAV: 3 -0.360149331040E+03 0.18131E-03 -0.46617E-04 71448 0.890E-02 0.819E-02
DAV: 4 -0.360149310736E+03 0.20304E-04 -0.22944E-04 67245 0.528E-02 0.170E-02
DAV: 5 -0.360149309573E+03 0.11628E-05 -0.32798E-05 54330 0.221E-02
611 F= -.36014931E+03 E0= -.36015341E+03 d E =-.349726E-02
curvature: -6.04 expect dE=-0.701E-01 dE for cont linesearch -0.185E-06
trial: gam= 1.16154 g(F)= 0.116E-01 g(S)= 0.000E+00 ort =-0.953E-04 (trialstep = 0.241E+00)
search vector abs. value= 0.412E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360150203690E+03 -0.89295E-03 -0.15505E+00 57720 0.399E+00 0.279E-01
DAV: 2 -0.360151849562E+03 -0.16459E-02 -0.22695E-02 66768 0.458E-01 0.187E-01
DAV: 3 -0.360151613230E+03 0.23633E-03 -0.58088E-04 71988 0.108E-01 0.969E-02
DAV: 4 -0.360151584321E+03 0.28909E-04 -0.32672E-04 66912 0.623E-02 0.204E-02
DAV: 5 -0.360151580842E+03 0.34795E-05 -0.51418E-05 63978 0.287E-02
612 F= -.36015158E+03 E0= -.36015569E+03 d E =-.227127E-02
trial-energy change: -0.002271 1 .order -0.002218 -0.002775 -0.001662
step: 0.4727(harm= 0.6020) dis= 0.01754 next Energy= -360.152424 (dE=-0.311E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360151410363E+03 0.17396E-03 -0.14248E+00 57720 0.382E+00 0.268E-01
DAV: 2 -0.360152929208E+03 -0.15188E-02 -0.20871E-02 66804 0.439E-01 0.179E-01
DAV: 3 -0.360152714471E+03 0.21474E-03 -0.53105E-04 71943 0.103E-01 0.931E-02
DAV: 4 -0.360152688317E+03 0.26155E-04 -0.29998E-04 66930 0.597E-02 0.195E-02
DAV: 5 -0.360152685028E+03 0.32888E-05 -0.46952E-05 61881 0.276E-02
613 F= -.36015269E+03 E0= -.36015679E+03 d E =-.337545E-02
curvature: -9.41 expect dE=-0.914E-01 dE for cont linesearch -0.120E-03
ZBRENT: increasing intervall
opt : 0.9355 next Energy= -360.151625 (dE=-0.232E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360146666273E+03 0.60220E-02 -0.56983E+00 57720 0.765E+00 0.535E-01
DAV: 2 -0.360152726719E+03 -0.60604E-02 -0.83613E-02 66732 0.880E-01 0.358E-01
DAV: 3 -0.360151854289E+03 0.87243E-03 -0.21319E-03 71952 0.207E-01 0.187E-01
DAV: 4 -0.360151744753E+03 0.10954E-03 -0.12150E-03 67101 0.120E-01 0.392E-02
DAV: 5 -0.360151731749E+03 0.13004E-04 -0.19203E-04 66498 0.554E-02 0.177E-02
DAV: 6 -0.360151731654E+03 0.94806E-07 -0.28095E-05 53925 0.179E-02
614 F= -.36015173E+03 E0= -.36015584E+03 d E =-.242208E-02
curvature: 82.82 expect dE= 0.278E+01 dE for cont linesearch 0.905E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5907 next Energy= -360.152821 (dE=-0.351E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360150097309E+03 0.16344E-02 -0.31608E+00 57720 0.569E+00 0.398E-01
DAV: 2 -0.360153404363E+03 -0.33071E-02 -0.46160E-02 66708 0.654E-01 0.266E-01
DAV: 3 -0.360152912575E+03 0.49179E-03 -0.11914E-03 71709 0.155E-01 0.139E-01
DAV: 4 -0.360152847154E+03 0.65422E-04 -0.66878E-04 66876 0.891E-02 0.292E-02
DAV: 5 -0.360152840926E+03 0.62279E-05 -0.10697E-04 66660 0.411E-02 0.131E-02
DAV: 6 -0.360152840703E+03 0.22226E-06 -0.13868E-05 40362 0.130E-02
615 F= -.36015284E+03 E0= -.36015695E+03 d E =-.353113E-02
curvature: -1.24 expect dE=-0.165E-01 dE for cont linesearch -0.151E-06
trial: gam= 0.96346 g(F)= 0.133E-01 g(S)= 0.000E+00 ort = 0.224E-03 (trialstep = 0.311E+00)
search vector abs. value= 0.397E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360153824852E+03 -0.98393E-03 -0.25100E+00 57720 0.510E+00 0.354E-01
DAV: 2 -0.360156525133E+03 -0.27003E-02 -0.37143E-02 66570 0.583E-01 0.236E-01
DAV: 3 -0.360156110412E+03 0.41472E-03 -0.92346E-04 72042 0.137E-01 0.121E-01
DAV: 4 -0.360156063693E+03 0.46719E-04 -0.54427E-04 67614 0.812E-02 0.258E-02
DAV: 5 -0.360156058713E+03 0.49793E-05 -0.83350E-05 65805 0.358E-02
616 F= -.36015606E+03 E0= -.36016017E+03 d E =-.321801E-02
trial-energy change: -0.003218 1 .order -0.003196 -0.004207 -0.002186
step: 0.6479(harm= 0.6479) dis= 0.02239 next Energy= -360.157219 (dE=-0.438E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360154661707E+03 0.14020E-02 -0.29400E+00 57720 0.552E+00 0.384E-01
DAV: 2 -0.360157877359E+03 -0.32157E-02 -0.43707E-02 66765 0.632E-01 0.256E-01
DAV: 3 -0.360157403656E+03 0.47370E-03 -0.10706E-03 72051 0.148E-01 0.131E-01
DAV: 4 -0.360157352637E+03 0.51019E-04 -0.63526E-04 67506 0.878E-02 0.279E-02
DAV: 5 -0.360157346281E+03 0.63558E-05 -0.97668E-05 66273 0.390E-02
617 F= -.36015735E+03 E0= -.36016146E+03 d E =-.450558E-02
curvature: -9.51 expect dE=-0.142E+00 dE for cont linesearch -0.189E-05
trial: gam= 1.11166 g(F)= 0.150E-01 g(S)= 0.000E+00 ort = 0.280E-03 (trialstep = 0.297E+00)
search vector abs. value= 0.506E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360157786892E+03 -0.43426E-03 -0.29397E+00 57720 0.552E+00 0.382E-01
DAV: 2 -0.360160991430E+03 -0.32045E-02 -0.43911E-02 68025 0.635E-01 0.255E-01
DAV: 3 -0.360160497688E+03 0.49374E-03 -0.10844E-03 71331 0.149E-01 0.129E-01
DAV: 4 -0.360160449359E+03 0.48329E-04 -0.64585E-04 67767 0.879E-02 0.281E-02
DAV: 5 -0.360160444267E+03 0.50920E-05 -0.94360E-05 66354 0.389E-02
618 F= -.36016044E+03 E0= -.36016456E+03 d E =-.309799E-02
trial-energy change: -0.003098 1 .order -0.003042 -0.004532 -0.001552
step: 0.4297(harm= 0.4515) dis= 0.01642 next Energy= -360.160796 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360160317268E+03 0.13209E-03 -0.58843E-01 57720 0.247E+00 0.171E-01
DAV: 2 -0.360160967770E+03 -0.65050E-03 -0.87971E-03 68253 0.284E-01 0.114E-01
DAV: 3 -0.360160871736E+03 0.96034E-04 -0.21463E-04 71385 0.663E-02 0.576E-02
DAV: 4 -0.360160862906E+03 0.88301E-05 -0.12632E-04 67686 0.388E-02 0.125E-02
DAV: 5 -0.360160861730E+03 0.11760E-05 -0.16863E-05 40704 0.172E-02
619 F= -.36016086E+03 E0= -.36016498E+03 d E =-.351545E-02
curvature: -7.33 expect dE=-0.733E-01 dE for cont linesearch -0.547E-05
trial: gam= 0.65399 g(F)= 0.100E-01 g(S)= 0.000E+00 ort = 0.614E-03 (trialstep = 0.323E+00)
search vector abs. value= 0.227E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360161803226E+03 -0.94032E-03 -0.15182E+00 57720 0.397E+00 0.280E-01
DAV: 2 -0.360163447826E+03 -0.16446E-02 -0.23040E-02 67092 0.465E-01 0.188E-01
DAV: 3 -0.360163185695E+03 0.26213E-03 -0.62935E-04 71241 0.114E-01 0.988E-02
DAV: 4 -0.360163148733E+03 0.36963E-04 -0.38045E-04 67623 0.687E-02 0.222E-02
DAV: 5 -0.360163145680E+03 0.30529E-05 -0.54969E-05 63501 0.295E-02
620 F= -.36016315E+03 E0= -.36016726E+03 d E =-.228395E-02
trial-energy change: -0.002284 1 .order -0.002230 -0.003366 -0.001094
step: 0.4534(harm= 0.4793) dis= 0.01126 next Energy= -360.163369 (dE=-0.251E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360163187727E+03 -0.38994E-04 -0.24513E-01 57720 0.160E+00 0.113E-01
DAV: 2 -0.360163461296E+03 -0.27357E-03 -0.37439E-03 67218 0.187E-01 0.757E-02
DAV: 3 -0.360163420909E+03 0.40387E-04 -0.99484E-05 71223 0.455E-02 0.400E-02
DAV: 4 -0.360163415459E+03 0.54505E-05 -0.61325E-05 65121 0.276E-02
621 F= -.36016342E+03 E0= -.36016753E+03 d E =-.255373E-02
curvature: -5.09 expect dE=-0.423E-01 dE for cont linesearch -0.227E-06
trial: gam= 0.84989 g(F)= 0.831E-02 g(S)= 0.000E+00 ort = 0.101E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.173E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360164487512E+03 -0.10666E-02 -0.13618E+00 57720 0.376E+00 0.266E-01
DAV: 2 -0.360165921724E+03 -0.14342E-02 -0.20287E-02 67605 0.435E-01 0.174E-01
DAV: 3 -0.360165699397E+03 0.22233E-03 -0.53217E-04 72321 0.103E-01 0.897E-02
DAV: 4 -0.360165674138E+03 0.25260E-04 -0.30369E-04 67407 0.607E-02 0.200E-02
DAV: 5 -0.360165671336E+03 0.28015E-05 -0.40888E-05 59964 0.265E-02
622 F= -.36016567E+03 E0= -.36016979E+03 d E =-.225588E-02
trial-energy change: -0.002256 1 .order -0.002160 -0.002933 -0.001387
step: 0.5474(harm= 0.6627) dis= 0.01099 next Energy= -360.166081 (dE=-0.267E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360165826451E+03 -0.15231E-03 -0.43662E-01 57720 0.213E+00 0.150E-01
DAV: 2 -0.360166291054E+03 -0.46460E-03 -0.64978E-03 67587 0.246E-01 0.984E-02
DAV: 3 -0.360166221458E+03 0.69595E-04 -0.16923E-04 72384 0.577E-02 0.502E-02
DAV: 4 -0.360166214125E+03 0.73333E-05 -0.93838E-05 67200 0.336E-02
623 F= -.36016621E+03 E0= -.36017034E+03 d E =-.279867E-02
curvature: -5.89 expect dE=-0.440E-01 dE for cont linesearch -0.183E-04
trial: gam= 0.81301 g(F)= 0.748E-02 g(S)= 0.000E+00 ort = 0.733E-03 (trialstep = 0.389E+00)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360167575766E+03 -0.13543E-02 -0.12298E+00 57720 0.358E+00 0.252E-01
DAV: 2 -0.360168913243E+03 -0.13375E-02 -0.18601E-02 68820 0.416E-01 0.166E-01
DAV: 3 -0.360168710260E+03 0.20298E-03 -0.51079E-04 70647 0.100E-01 0.876E-02
DAV: 4 -0.360168684699E+03 0.25561E-04 -0.29162E-04 68298 0.602E-02 0.196E-02
DAV: 5 -0.360168682961E+03 0.17381E-05 -0.44256E-05 59523 0.267E-02
624 F= -.36016868E+03 E0= -.36017281E+03 d E =-.246884E-02
trial-energy change: -0.002469 1 .order -0.002346 -0.003143 -0.001549
step: 0.6086(harm= 0.7673) dis= 0.00933 next Energy= -360.169142 (dE=-0.293E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360168946852E+03 -0.26215E-03 -0.39121E-01 57720 0.202E+00 0.142E-01
DAV: 2 -0.360169376599E+03 -0.42975E-03 -0.59068E-03 68874 0.234E-01 0.931E-02
DAV: 3 -0.360169313958E+03 0.62641E-04 -0.15984E-04 70602 0.556E-02 0.489E-02
DAV: 4 -0.360169306673E+03 0.72856E-05 -0.89906E-05 68244 0.333E-02
625 F= -.36016931E+03 E0= -.36017343E+03 d E =-.309255E-02
curvature: -4.80 expect dE=-0.301E-01 dE for cont linesearch -0.434E-04
trial: gam= 0.86861 g(F)= 0.626E-02 g(S)= 0.000E+00 ort = 0.105E-02 (trialstep = 0.433E+00)
search vector abs. value= 0.101E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360170419489E+03 -0.11055E-02 -0.12016E+00 57720 0.356E+00 0.254E-01
DAV: 2 -0.360171779478E+03 -0.13600E-02 -0.18868E-02 68793 0.416E-01 0.165E-01
DAV: 3 -0.360171583662E+03 0.19582E-03 -0.47748E-04 70089 0.971E-02 0.866E-02
DAV: 4 -0.360171561581E+03 0.22082E-04 -0.28998E-04 67884 0.601E-02 0.199E-02
DAV: 5 -0.360171558439E+03 0.31414E-05 -0.41920E-05 57048 0.263E-02
626 F= -.36017156E+03 E0= -.36017568E+03 d E =-.225177E-02
trial-energy change: -0.002252 1 .order -0.002129 -0.003108 -0.001149
step: 0.5997(harm= 0.6869) dis= 0.00956 next Energy= -360.171787 (dE=-0.248E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360171691041E+03 -0.12946E-03 -0.17826E-01 57720 0.137E+00 0.976E-02
DAV: 2 -0.360171897823E+03 -0.20678E-03 -0.27996E-03 68730 0.160E-01 0.633E-02
DAV: 3 -0.360171869820E+03 0.28003E-04 -0.69153E-05 69915 0.370E-02 0.331E-02
DAV: 4 -0.360171866952E+03 0.28683E-05 -0.41541E-05 61962 0.228E-02
627 F= -.36017187E+03 E0= -.36017599E+03 d E =-.256028E-02
curvature: -4.25 expect dE=-0.281E-01 dE for cont linesearch -0.138E-04
trial: gam= 1.19156 g(F)= 0.661E-02 g(S)= 0.000E+00 ort = 0.571E-03 (trialstep = 0.311E+00)
search vector abs. value= 0.151E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360172849511E+03 -0.97969E-03 -0.93504E-01 57720 0.314E+00 0.224E-01
DAV: 2 -0.360173877591E+03 -0.10281E-02 -0.14807E-02 68649 0.369E-01 0.145E-01
DAV: 3 -0.360173729547E+03 0.14804E-03 -0.38637E-04 70719 0.860E-02 0.779E-02
DAV: 4 -0.360173707963E+03 0.21584E-04 -0.23502E-04 66030 0.557E-02 0.180E-02
DAV: 5 -0.360173706506E+03 0.14574E-05 -0.33436E-05 54546 0.231E-02
628 F= -.36017371E+03 E0= -.36017783E+03 d E =-.183955E-02
trial-energy change: -0.001840 1 .order -0.001753 -0.002269 -0.001237
step: 0.5148(harm= 0.6841) dis= 0.00990 next Energy= -360.174136 (dE=-0.227E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360173935127E+03 -0.22716E-03 -0.40099E-01 57720 0.206E+00 0.146E-01
DAV: 2 -0.360174385478E+03 -0.45035E-03 -0.63610E-03 68721 0.241E-01 0.949E-02
DAV: 3 -0.360174323005E+03 0.62473E-04 -0.16085E-04 70692 0.559E-02 0.509E-02
DAV: 4 -0.360174314390E+03 0.86149E-05 -0.99884E-05 66093 0.362E-02
629 F= -.36017431E+03 E0= -.36017844E+03 d E =-.244744E-02
curvature: -5.62 expect dE=-0.389E-01 dE for cont linesearch -0.557E-04
trial: gam= 0.85433 g(F)= 0.693E-02 g(S)= 0.000E+00 ort = 0.122E-02 (trialstep = 0.352E+00)
search vector abs. value= 0.119E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360175457978E+03 -0.11350E-02 -0.99562E-01 57720 0.324E+00 0.228E-01
DAV: 2 -0.360176537840E+03 -0.10799E-02 -0.15539E-02 67191 0.378E-01 0.150E-01
DAV: 3 -0.360176372023E+03 0.16582E-03 -0.44901E-04 68820 0.895E-02 0.790E-02
DAV: 4 -0.360176346426E+03 0.25597E-04 -0.23585E-04 66975 0.576E-02 0.180E-02
DAV: 5 -0.360176346984E+03 -0.55759E-06 -0.36388E-05 54456 0.229E-02
630 F= -.36017635E+03 E0= -.36018048E+03 d E =-.203259E-02
trial-energy change: -0.002033 1 .order -0.001920 -0.002804 -0.001036
step: 0.4868(harm= 0.5580) dis= 0.00709 next Energy= -360.176552 (dE=-0.224E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360176487118E+03 -0.14069E-03 -0.14654E-01 57720 0.124E+00 0.872E-02
DAV: 2 -0.360176650975E+03 -0.16386E-03 -0.22940E-03 67335 0.145E-01 0.575E-02
DAV: 3 -0.360176627392E+03 0.23583E-04 -0.63172E-05 68424 0.339E-02 0.302E-02
DAV: 4 -0.360176624015E+03 0.33771E-05 -0.33777E-05 60747 0.218E-02
631 F= -.36017662E+03 E0= -.36018075E+03 d E =-.230963E-02
curvature: -3.67 expect dE=-0.248E-01 dE for cont linesearch -0.160E-04
trial: gam= 1.13099 g(F)= 0.675E-02 g(S)= 0.000E+00 ort = 0.721E-03 (trialstep = 0.281E+00)
search vector abs. value= 0.161E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360177619338E+03 -0.99195E-03 -0.87365E-01 57720 0.304E+00 0.209E-01
DAV: 2 -0.360178556603E+03 -0.93726E-03 -0.13079E-02 68469 0.347E-01 0.138E-01
DAV: 3 -0.360178416510E+03 0.14009E-03 -0.34197E-04 70188 0.792E-02 0.701E-02
DAV: 4 -0.360178400293E+03 0.16217E-04 -0.18226E-04 67857 0.479E-02 0.151E-02
DAV: 5 -0.360178399343E+03 0.95023E-06 -0.24073E-05 46104 0.199E-02
632 F= -.36017840E+03 E0= -.36018253E+03 d E =-.177533E-02
trial-energy change: -0.001775 1 .order -0.001695 -0.002123 -0.001268
step: 0.4907(harm= 0.6971) dis= 0.00765 next Energy= -360.178907 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360178703619E+03 -0.30333E-03 -0.48900E-01 57720 0.227E+00 0.156E-01
DAV: 2 -0.360179233733E+03 -0.53011E-03 -0.73243E-03 68604 0.259E-01 0.103E-01
DAV: 3 -0.360179156095E+03 0.77638E-04 -0.18902E-04 70062 0.588E-02 0.521E-02
DAV: 4 -0.360179147523E+03 0.85718E-05 -0.10006E-04 67776 0.354E-02 0.111E-02
DAV: 5 -0.360179146943E+03 0.58041E-06 -0.12903E-05 39525 0.148E-02
633 F= -.36017915E+03 E0= -.36018328E+03 d E =-.252293E-02
curvature: -5.59 expect dE=-0.361E-01 dE for cont linesearch -0.166E-03
ZBRENT: increasing intervall
opt : 0.9107 next Energy= -360.179087 (dE=-0.246E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360177394881E+03 0.17526E-02 -0.19547E+00 57720 0.455E+00 0.312E-01
DAV: 2 -0.360179492421E+03 -0.20975E-02 -0.29256E-02 68487 0.518E-01 0.205E-01
DAV: 3 -0.360179175346E+03 0.31707E-03 -0.76382E-04 70098 0.118E-01 0.104E-01
DAV: 4 -0.360179139354E+03 0.35992E-04 -0.40389E-04 67884 0.711E-02 0.223E-02
DAV: 5 -0.360179137487E+03 0.18671E-05 -0.56227E-05 63087 0.296E-02
634 F= -.36017914E+03 E0= -.36018327E+03 d E =-.251347E-02
curvature: 2.03 expect dE= 0.433E-01 dE for cont linesearch 0.832E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6839 next Energy= -360.179358 (dE=-0.273E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360178912468E+03 0.22689E-03 -0.56953E-01 57720 0.245E+00 0.169E-01
DAV: 2 -0.360179502174E+03 -0.58971E-03 -0.84827E-03 67956 0.279E-01 0.111E-01
DAV: 3 -0.360179405061E+03 0.97113E-04 -0.22822E-04 70242 0.642E-02 0.562E-02
DAV: 4 -0.360179392585E+03 0.12476E-04 -0.11903E-04 67911 0.387E-02 0.122E-02
DAV: 5 -0.360179392154E+03 0.43085E-06 -0.15571E-05 39822 0.158E-02
635 F= -.36017939E+03 E0= -.36018352E+03 d E =-.276814E-02
curvature: -5.15 expect dE=-0.597E-01 dE for cont linesearch -0.375E-05
trial: gam= 1.72338 g(F)= 0.116E-01 g(S)= 0.000E+00 ort = 0.342E-03 (trialstep = 0.119E+00)
search vector abs. value= 0.490E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360180254942E+03 -0.86236E-03 -0.47066E-01 57720 0.223E+00 0.152E-01
DAV: 2 -0.360180740161E+03 -0.48522E-03 -0.69355E-03 65811 0.252E-01 0.102E-01
DAV: 3 -0.360180661959E+03 0.78202E-04 -0.16700E-04 68712 0.590E-02 0.523E-02
DAV: 4 -0.360180653139E+03 0.88192E-05 -0.11918E-04 68145 0.386E-02 0.115E-02
DAV: 5 -0.360180651663E+03 0.14766E-05 -0.16398E-05 38931 0.177E-02
636 F= -.36018065E+03 E0= -.36018478E+03 d E =-.125951E-02
trial-energy change: -0.001260 1 .order -0.001255 -0.001443 -0.001067
step: 0.4549(harm= 0.4549) dis= 0.01239 next Energy= -360.182161 (dE=-0.277E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360179345382E+03 0.13078E-02 -0.37974E+00 57720 0.634E+00 0.432E-01
DAV: 2 -0.360183349395E+03 -0.40040E-02 -0.56206E-02 66003 0.716E-01 0.289E-01
DAV: 3 -0.360182729941E+03 0.61945E-03 -0.13297E-03 68703 0.167E-01 0.149E-01
DAV: 4 -0.360182664396E+03 0.65545E-04 -0.95934E-04 68118 0.109E-01 0.327E-02
DAV: 5 -0.360182652342E+03 0.12054E-04 -0.14661E-04 66786 0.507E-02 0.151E-02
DAV: 6 -0.360182653068E+03 -0.72619E-06 -0.29444E-05 57786 0.176E-02
637 F= -.36018265E+03 E0= -.36018679E+03 d E =-.326091E-02
curvature: -9.16 expect dE=-0.937E-01 dE for cont linesearch -0.108E-03
ZBRENT: extrapolating
opt : 0.5778 next Energy= -360.182801 (dE=-0.341E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360182359556E+03 0.29279E-03 -0.50732E-01 57720 0.232E+00 0.159E-01
DAV: 2 -0.360182895255E+03 -0.53570E-03 -0.75197E-03 66372 0.262E-01 0.106E-01
DAV: 3 -0.360182813277E+03 0.81978E-04 -0.17883E-04 68703 0.613E-02 0.544E-02
DAV: 4 -0.360182805016E+03 0.82611E-05 -0.12512E-04 68127 0.394E-02 0.118E-02
DAV: 5 -0.360182803449E+03 0.15677E-05 -0.17073E-05 40524 0.180E-02
638 F= -.36018280E+03 E0= -.36018694E+03 d E =-.341129E-02
curvature: -12.51 expect dE=-0.182E+00 dE for cont linesearch -0.445E-05
trial: gam= 1.07993 g(F)= 0.146E-01 g(S)= 0.000E+00 ort =-0.417E-03 (trialstep = 0.176E+00)
search vector abs. value= 0.586E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360183828706E+03 -0.10237E-02 -0.12634E+00 57720 0.367E+00 0.251E-01
DAV: 2 -0.360185220558E+03 -0.13919E-02 -0.19705E-02 66672 0.424E-01 0.166E-01
DAV: 3 -0.360185017188E+03 0.20337E-03 -0.47932E-04 69153 0.932E-02 0.880E-02
DAV: 4 -0.360184991020E+03 0.26167E-04 -0.31731E-04 67821 0.642E-02 0.197E-02
DAV: 5 -0.360184988182E+03 0.28383E-05 -0.53213E-05 60801 0.293E-02
639 F= -.36018499E+03 E0= -.36018912E+03 d E =-.218473E-02
trial-energy change: -0.002185 1 .order -0.002125 -0.002487 -0.001762
step: 0.3823(harm= 0.6046) dis= 0.01133 next Energy= -360.186115 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360184998342E+03 -0.73211E-05 -0.17296E+00 57720 0.429E+00 0.294E-01
DAV: 2 -0.360186913152E+03 -0.19148E-02 -0.27020E-02 66819 0.496E-01 0.194E-01
DAV: 3 -0.360186636114E+03 0.27704E-03 -0.65561E-04 69117 0.109E-01 0.103E-01
DAV: 4 -0.360186600893E+03 0.35221E-04 -0.43348E-04 67884 0.751E-02 0.230E-02
DAV: 5 -0.360186597026E+03 0.38669E-05 -0.73512E-05 65409 0.342E-02
640 F= -.36018660E+03 E0= -.36019073E+03 d E =-.379358E-02
curvature: -9.16 expect dE=-0.815E-01 dE for cont linesearch -0.398E-03
ZBRENT: increasing intervall
opt : 0.7945 next Energy= -360.186629 (dE=-0.383E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360180364265E+03 0.62366E-02 -0.69180E+00 57720 0.858E+00 0.587E-01
DAV: 2 -0.360188013797E+03 -0.76495E-02 -0.10838E-01 66669 0.995E-01 0.389E-01
DAV: 3 -0.360186892738E+03 0.11211E-02 -0.26509E-03 69072 0.218E-01 0.207E-01
DAV: 4 -0.360186746024E+03 0.14671E-03 -0.17549E-03 67812 0.151E-01 0.462E-02
DAV: 5 -0.360186730554E+03 0.15470E-04 -0.29841E-04 67722 0.687E-02 0.204E-02
DAV: 6 -0.360186731751E+03 -0.11966E-05 -0.55938E-05 64113 0.236E-02
641 F= -.36018673E+03 E0= -.36019087E+03 d E =-.392830E-02
curvature: -0.73 expect dE=-0.216E-01 dE for cont linesearch -0.276E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5953 next Energy= -360.187201 (dE=-0.440E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360185730436E+03 0.10001E-02 -0.16132E+00 57720 0.414E+00 0.283E-01
DAV: 2 -0.360187484288E+03 -0.17539E-02 -0.25132E-02 66426 0.479E-01 0.186E-01
DAV: 3 -0.360187218914E+03 0.26537E-03 -0.61038E-04 69342 0.105E-01 0.998E-02
DAV: 4 -0.360187181811E+03 0.37103E-04 -0.40903E-04 68001 0.729E-02 0.224E-02
DAV: 5 -0.360187178742E+03 0.30689E-05 -0.69237E-05 64515 0.332E-02
642 F= -.36018718E+03 E0= -.36019132E+03 d E =-.437529E-02
curvature: -12.38 expect dE=-0.199E+00 dE for cont linesearch -0.365E-05
trial: gam= 1.05170 g(F)= 0.161E-01 g(S)= 0.000E+00 ort = 0.415E-03 (trialstep = 0.229E+00)
search vector abs. value= 0.665E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360187747166E+03 -0.56535E-03 -0.23989E+00 57720 0.507E+00 0.348E-01
DAV: 2 -0.360190477273E+03 -0.27301E-02 -0.38465E-02 66603 0.591E-01 0.230E-01
DAV: 3 -0.360190095898E+03 0.38137E-03 -0.94489E-04 68802 0.134E-01 0.124E-01
DAV: 4 -0.360190036471E+03 0.59427E-04 -0.60685E-04 68460 0.906E-02 0.278E-02
DAV: 5 -0.360190033019E+03 0.34525E-05 -0.10253E-04 66660 0.406E-02 0.126E-02
DAV: 6 -0.360190032996E+03 0.22277E-07 -0.17016E-05 44223 0.141E-02
643 F= -.36019003E+03 E0= -.36019418E+03 d E =-.285425E-02
trial-energy change: -0.002854 1 .order -0.002878 -0.003779 -0.001976
step: 0.4801(harm= 0.4801) dis= 0.01505 next Energy= -360.191139 (dE=-0.396E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360188367344E+03 0.16657E-02 -0.28844E+00 57720 0.556E+00 0.383E-01
DAV: 2 -0.360191699857E+03 -0.33325E-02 -0.46395E-02 66855 0.649E-01 0.254E-01
DAV: 3 -0.360191249642E+03 0.45021E-03 -0.11238E-03 68775 0.147E-01 0.136E-01
DAV: 4 -0.360191182921E+03 0.66721E-04 -0.72454E-04 68406 0.989E-02 0.304E-02
DAV: 5 -0.360191178385E+03 0.45368E-05 -0.12252E-04 68487 0.444E-02 0.138E-02
DAV: 6 -0.360191178392E+03 -0.74215E-08 -0.20143E-05 45717 0.154E-02
644 F= -.36019118E+03 E0= -.36019533E+03 d E =-.399965E-02
curvature: -9.67 expect dE=-0.149E+00 dE for cont linesearch -0.201E-05
trial: gam= 0.95707 g(F)= 0.154E-01 g(S)= 0.000E+00 ort = 0.372E-03 (trialstep = 0.279E+00)
search vector abs. value= 0.625E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360190968915E+03 0.20947E-03 -0.34824E+00 57720 0.612E+00 0.421E-01
DAV: 2 -0.360195171091E+03 -0.42022E-02 -0.57136E-02 66636 0.718E-01 0.271E-01
DAV: 3 -0.360194658913E+03 0.51218E-03 -0.13624E-03 69630 0.154E-01 0.143E-01
DAV: 4 -0.360194586670E+03 0.72243E-04 -0.74579E-04 68415 0.102E-01 0.299E-02
DAV: 5 -0.360194585775E+03 0.89491E-06 -0.12811E-04 66075 0.425E-02 0.143E-02
DAV: 6 -0.360194585152E+03 0.62276E-06 -0.18295E-05 45402 0.149E-02
645 F= -.36019459E+03 E0= -.36019874E+03 d E =-.340676E-02
trial-energy change: -0.003407 1 .order -0.003389 -0.004399 -0.002378
step: 0.6077(harm= 0.6077) dis= 0.01905 next Energy= -360.195965 (dE=-0.479E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360190994842E+03 0.35909E-02 -0.48155E+00 57720 0.719E+00 0.496E-01
DAV: 2 -0.360196812940E+03 -0.58181E-02 -0.79119E-02 66624 0.845E-01 0.319E-01
DAV: 3 -0.360196102103E+03 0.71084E-03 -0.18814E-03 69630 0.181E-01 0.169E-01
DAV: 4 -0.360196001585E+03 0.10052E-03 -0.10373E-03 68397 0.121E-01 0.352E-02
DAV: 5 -0.360196000107E+03 0.14784E-05 -0.17795E-04 66102 0.500E-02 0.168E-02
DAV: 6 -0.360195999280E+03 0.82672E-06 -0.26218E-05 50856 0.176E-02
646 F= -.36019600E+03 E0= -.36020016E+03 d E =-.482089E-02
curvature: -12.05 expect dE=-0.193E+00 dE for cont linesearch -0.650E-07
trial: gam= 1.07726 g(F)= 0.160E-01 g(S)= 0.000E+00 ort = 0.580E-04 (trialstep = 0.291E+00)
search vector abs. value= 0.741E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360195053683E+03 0.94642E-03 -0.45875E+00 57720 0.700E+00 0.480E-01
DAV: 2 -0.360200334683E+03 -0.52810E-02 -0.73449E-02 66267 0.819E-01 0.312E-01
DAV: 3 -0.360199642857E+03 0.69183E-03 -0.17398E-03 69540 0.183E-01 0.170E-01
DAV: 4 -0.360199544648E+03 0.98208E-04 -0.11810E-03 66786 0.126E-01 0.375E-02
DAV: 5 -0.360199536846E+03 0.78023E-05 -0.18800E-04 66858 0.550E-02 0.174E-02
DAV: 6 -0.360199537036E+03 -0.19009E-06 -0.40200E-05 62016 0.205E-02
647 F= -.36019954E+03 E0= -.36020370E+03 d E =-.353776E-02
trial-energy change: -0.003538 1 .order -0.003534 -0.004678 -0.002389
step: 0.5943(harm= 0.5943) dis= 0.01914 next Energy= -360.200780 (dE=-0.478E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360195880048E+03 0.36568E-02 -0.49986E+00 57720 0.730E+00 0.501E-01
DAV: 2 -0.360201636133E+03 -0.57561E-02 -0.80100E-02 66393 0.855E-01 0.326E-01
DAV: 3 -0.360200883657E+03 0.75248E-03 -0.19015E-03 69540 0.192E-01 0.177E-01
DAV: 4 -0.360200776976E+03 0.10668E-03 -0.12825E-03 66840 0.132E-01 0.391E-02
DAV: 5 -0.360200768636E+03 0.83400E-05 -0.20384E-04 66957 0.573E-02 0.182E-02
DAV: 6 -0.360200768838E+03 -0.20139E-06 -0.43719E-05 62781 0.214E-02
648 F= -.36020077E+03 E0= -.36020493E+03 d E =-.476956E-02
curvature: -13.69 expect dE=-0.225E+00 dE for cont linesearch -0.609E-07
trial: gam= 1.02055 g(F)= 0.164E-01 g(S)= 0.000E+00 ort =-0.574E-04 (trialstep = 0.331E+00)
search vector abs. value= 0.788E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360198316938E+03 0.24517E-02 -0.63086E+00 57720 0.822E+00 0.560E-01
DAV: 2 -0.360205726623E+03 -0.74097E-02 -0.10127E-01 66744 0.959E-01 0.366E-01
DAV: 3 -0.360204729088E+03 0.99754E-03 -0.22035E-03 69756 0.215E-01 0.201E-01
DAV: 4 -0.360204600140E+03 0.12895E-03 -0.18517E-03 66381 0.157E-01 0.463E-02
DAV: 5 -0.360204575271E+03 0.24869E-04 -0.30304E-04 66453 0.719E-02 0.214E-02
DAV: 6 -0.360204577115E+03 -0.18438E-05 -0.74481E-05 64725 0.269E-02
649 F= -.36020458E+03 E0= -.36020875E+03 d E =-.380828E-02
trial-energy change: -0.003808 1 .order -0.003812 -0.005400 -0.002223
step: 0.5618(harm= 0.5618) dis= 0.01800 next Energy= -360.205358 (dE=-0.459E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360202314070E+03 0.22612E-02 -0.30912E+00 57720 0.575E+00 0.393E-01
DAV: 2 -0.360205938741E+03 -0.36247E-02 -0.49553E-02 66930 0.671E-01 0.257E-01
DAV: 3 -0.360205452987E+03 0.48575E-03 -0.10803E-03 69747 0.150E-01 0.140E-01
DAV: 4 -0.360205391362E+03 0.61625E-04 -0.89483E-04 66435 0.109E-01 0.320E-02
DAV: 5 -0.360205379786E+03 0.11577E-04 -0.14539E-04 66534 0.497E-02 0.149E-02
DAV: 6 -0.360205380572E+03 -0.78627E-06 -0.35247E-05 60783 0.187E-02
650 F= -.36020538E+03 E0= -.36020955E+03 d E =-.461173E-02
curvature: -13.55 expect dE=-0.216E+00 dE for cont linesearch -0.208E-06
trial: gam= 0.94740 g(F)= 0.160E-01 g(S)= 0.000E+00 ort = 0.110E-03 (trialstep = 0.377E+00)
search vector abs. value= 0.724E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360201609464E+03 0.37703E-02 -0.74293E+00 57720 0.894E+00 0.612E-01
DAV: 2 -0.360210508523E+03 -0.88991E-02 -0.12173E-01 66351 0.105E+00 0.397E-01
DAV: 3 -0.360209352397E+03 0.11561E-02 -0.26872E-03 70332 0.233E-01 0.216E-01
DAV: 4 -0.360209199226E+03 0.15317E-03 -0.20485E-03 66516 0.165E-01 0.487E-02
DAV: 5 -0.360209175412E+03 0.23814E-04 -0.32356E-04 66687 0.744E-02 0.224E-02
DAV: 6 -0.360209177408E+03 -0.19958E-05 -0.76345E-05 64707 0.274E-02
651 F= -.36020918E+03 E0= -.36021336E+03 d E =-.379684E-02
trial-energy change: -0.003797 1 .order -0.003791 -0.006056 -0.001527
step: 0.5038(harm= 0.5038) dis= 0.01603 next Energy= -360.209429 (dE=-0.405E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360208573860E+03 0.60155E-03 -0.84519E-01 57720 0.301E+00 0.208E-01
DAV: 2 -0.360209587699E+03 -0.10138E-02 -0.13832E-02 66759 0.354E-01 0.135E-01
DAV: 3 -0.360209459350E+03 0.12835E-03 -0.30709E-04 70278 0.784E-02 0.728E-02
DAV: 4 -0.360209443235E+03 0.16115E-04 -0.22320E-04 66822 0.544E-02 0.160E-02
DAV: 5 -0.360209440817E+03 0.24173E-05 -0.33454E-05 55617 0.242E-02
652 F= -.36020944E+03 E0= -.36021362E+03 d E =-.406025E-02
curvature: -11.34 expect dE=-0.156E+00 dE for cont linesearch -0.314E-05
trial: gam= 0.88117 g(F)= 0.138E-01 g(S)= 0.000E+00 ort =-0.448E-03 (trialstep = 0.402E+00)
search vector abs. value= 0.575E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360205500659E+03 0.39426E-02 -0.67403E+00 57720 0.854E+00 0.582E-01
DAV: 2 -0.360213865282E+03 -0.83646E-02 -0.11336E-01 65643 0.101E+00 0.379E-01
DAV: 3 -0.360212872891E+03 0.99239E-03 -0.26467E-03 68910 0.223E-01 0.208E-01
DAV: 4 -0.360212730170E+03 0.14272E-03 -0.18121E-03 66975 0.160E-01 0.481E-02
DAV: 5 -0.360212716033E+03 0.14137E-04 -0.30939E-04 66381 0.722E-02 0.223E-02
DAV: 6 -0.360212716257E+03 -0.22465E-06 -0.63333E-05 64761 0.263E-02
653 F= -.36021272E+03 E0= -.36021690E+03 d E =-.327544E-02
trial-energy change: -0.003275 1 .order -0.003186 -0.005387 -0.000985
step: 0.4807(harm= 0.4922) dis= 0.01333 next Energy= -360.212813 (dE=-0.337E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360212545628E+03 0.17040E-03 -0.25779E-01 57726 0.167E+00 0.116E-01
DAV: 2 -0.360212868910E+03 -0.32328E-03 -0.43479E-03 66417 0.198E-01 0.750E-02
DAV: 3 -0.360212832368E+03 0.36542E-04 -0.10318E-04 68910 0.439E-02 0.407E-02
DAV: 4 -0.360212827662E+03 0.47055E-05 -0.64422E-05 66183 0.302E-02
654 F= -.36021283E+03 E0= -.36021701E+03 d E =-.338685E-02
curvature: -10.39 expect dE=-0.136E+00 dE for cont linesearch -0.137E-04
trial: gam= 0.91002 g(F)= 0.130E-01 g(S)= 0.000E+00 ort =-0.870E-03 (trialstep = 0.418E+00)
search vector abs. value= 0.488E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360208352864E+03 0.44795E-02 -0.63139E+00 57720 0.830E+00 0.571E-01
DAV: 2 -0.360216686411E+03 -0.83335E-02 -0.11179E-01 67182 0.100E+00 0.362E-01
DAV: 3 -0.360215773093E+03 0.91332E-03 -0.26352E-03 70413 0.210E-01 0.202E-01
DAV: 4 -0.360215629075E+03 0.14402E-03 -0.16049E-03 66246 0.153E-01 0.460E-02
DAV: 5 -0.360215623747E+03 0.53278E-05 -0.28604E-04 66192 0.645E-02 0.218E-02
DAV: 6 -0.360215623487E+03 0.26022E-06 -0.58886E-05 64194 0.248E-02
655 F= -.36021562E+03 E0= -.36021981E+03 d E =-.279582E-02
trial-energy change: -0.002796 1 .order -0.002567 -0.005122 -0.000013
step: 0.4187(harm= 0.4189) dis= 0.01016 next Energy= -360.215623 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360215622092E+03 0.16544E-05 -0.37157E-05 58839 0.222E-02 0.537E-03
DAV: 2 -0.360215622367E+03 -0.27481E-06 -0.26348E-06 34395 0.543E-03
656 F= -.36021562E+03 E0= -.36021981E+03 d E =-.279470E-02
curvature: -7.96 expect dE=-0.650E-01 dE for cont linesearch -0.947E-08
trial: gam= 0.67237 g(F)= 0.817E-02 g(S)= 0.000E+00 ort =-0.241E-04 (trialstep = 0.418E+00)
search vector abs. value= 0.229E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360214213845E+03 0.14082E-02 -0.29430E+00 57720 0.567E+00 0.386E-01
DAV: 2 -0.360218109801E+03 -0.38960E-02 -0.51679E-02 64905 0.680E-01 0.249E-01
DAV: 3 -0.360217695768E+03 0.41403E-03 -0.11636E-03 70008 0.148E-01 0.138E-01
DAV: 4 -0.360217631377E+03 0.64391E-04 -0.78031E-04 65805 0.106E-01 0.319E-02
DAV: 5 -0.360217626766E+03 0.46110E-05 -0.13024E-04 66030 0.458E-02 0.153E-02
DAV: 6 -0.360217626700E+03 0.66009E-07 -0.29264E-05 55500 0.179E-02
657 F= -.36021763E+03 E0= -.36022182E+03 d E =-.200433E-02
trial-energy change: -0.002004 1 .order -0.001995 -0.003409 -0.000581
step: 0.5039(harm= 0.5039) dis= 0.00823 next Energy= -360.217677 (dE=-0.206E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360217538483E+03 0.88283E-04 -0.12452E-01 57738 0.117E+00 0.806E-02
DAV: 2 -0.360217705955E+03 -0.16747E-03 -0.21934E-03 65184 0.140E-01 0.517E-02
DAV: 3 -0.360217689493E+03 0.16463E-04 -0.50398E-05 69849 0.308E-02 0.284E-02
DAV: 4 -0.360217687151E+03 0.23419E-05 -0.29100E-05 51684 0.210E-02
658 F= -.36021769E+03 E0= -.36022188E+03 d E =-.206478E-02
curvature: -7.06 expect dE=-0.539E-01 dE for cont linesearch -0.600E-05
trial: gam= 0.92704 g(F)= 0.763E-02 g(S)= 0.000E+00 ort =-0.441E-03 (trialstep = 0.435E+00)
search vector abs. value= 0.203E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360216524743E+03 0.11647E-02 -0.30050E+00 57720 0.572E+00 0.382E-01
DAV: 2 -0.360220519313E+03 -0.39946E-02 -0.51936E-02 65823 0.682E-01 0.243E-01
DAV: 3 -0.360220103744E+03 0.41557E-03 -0.11066E-03 70458 0.144E-01 0.135E-01
DAV: 4 -0.360220044240E+03 0.59505E-04 -0.76709E-04 66192 0.104E-01 0.307E-02
DAV: 5 -0.360220039019E+03 0.52203E-05 -0.12516E-04 67227 0.451E-02 0.146E-02
DAV: 6 -0.360220039271E+03 -0.25194E-06 -0.26276E-05 52836 0.165E-02
659 F= -.36022004E+03 E0= -.36022423E+03 d E =-.235212E-02
trial-energy change: -0.002352 1 .order -0.002248 -0.003142 -0.001355
step: 0.6521(harm= 0.7651) dis= 0.01021 next Energy= -360.220390 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360219605261E+03 0.43376E-03 -0.74616E-01 57720 0.285E+00 0.191E-01
DAV: 2 -0.360220598069E+03 -0.99281E-03 -0.12877E-02 66030 0.339E-01 0.121E-01
DAV: 3 -0.360220496127E+03 0.10194E-03 -0.27508E-04 70431 0.714E-02 0.670E-02
DAV: 4 -0.360220482087E+03 0.14040E-04 -0.18379E-04 66237 0.508E-02 0.150E-02
DAV: 5 -0.360220480930E+03 0.11572E-05 -0.28401E-05 51198 0.218E-02
660 F= -.36022048E+03 E0= -.36022467E+03 d E =-.279378E-02
curvature: -9.51 expect dE=-0.620E-01 dE for cont linesearch -0.205E-04
trial: gam= 0.72280 g(F)= 0.652E-02 g(S)= 0.000E+00 ort = 0.661E-03 (trialstep = 0.479E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360219778707E+03 0.70338E-03 -0.21057E+00 57720 0.480E+00 0.322E-01
DAV: 2 -0.360222604792E+03 -0.28261E-02 -0.37807E-02 65679 0.587E-01 0.210E-01
DAV: 3 -0.360222280906E+03 0.32389E-03 -0.86351E-04 69819 0.130E-01 0.121E-01
DAV: 4 -0.360222225899E+03 0.55008E-04 -0.72364E-04 66237 0.102E-01 0.307E-02
DAV: 5 -0.360222218473E+03 0.74260E-05 -0.12073E-04 68352 0.462E-02 0.144E-02
DAV: 6 -0.360222219040E+03 -0.56713E-06 -0.28985E-05 55617 0.171E-02
661 F= -.36022222E+03 E0= -.36022641E+03 d E =-.173811E-02
trial-energy change: -0.001738 1 .order -0.001679 -0.003350 -0.000009
step: 0.4798(harm= 0.4799) dis= 0.00698 next Energy= -360.222219 (dE=-0.174E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360222218519E+03 -0.46048E-07 -0.17893E-05 38733 0.152E-02 0.355E-03
DAV: 2 -0.360222218676E+03 -0.15676E-06 -0.16861E-06 31326 0.443E-03
662 F= -.36022222E+03 E0= -.36022641E+03 d E =-.173775E-02
curvature: -3.86 expect dE=-0.256E-01 dE for cont linesearch -0.153E-06
trial: gam= 1.17675 g(F)= 0.663E-02 g(S)= 0.000E+00 ort =-0.671E-04 (trialstep = 0.332E+00)
search vector abs. value= 0.164E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360222012633E+03 0.20589E-03 -0.14632E+00 57720 0.400E+00 0.270E-01
DAV: 2 -0.360224025196E+03 -0.20126E-02 -0.26697E-02 66165 0.488E-01 0.171E-01
DAV: 3 -0.360223813881E+03 0.21131E-03 -0.57491E-04 71196 0.103E-01 0.983E-02
DAV: 4 -0.360223782661E+03 0.31221E-04 -0.45045E-04 66012 0.806E-02 0.247E-02
DAV: 5 -0.360223777609E+03 0.50518E-05 -0.75096E-05 65544 0.355E-02
663 F= -.36022378E+03 E0= -.36022797E+03 d E =-.155893E-02
trial-energy change: -0.001559 1 .order -0.001515 -0.002176 -0.000853
step: 0.4970(harm= 0.5465) dis= 0.00931 next Energy= -360.223995 (dE=-0.178E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360223608446E+03 0.17422E-03 -0.36069E-01 57720 0.198E+00 0.135E-01
DAV: 2 -0.360224121733E+03 -0.51329E-03 -0.66285E-03 66417 0.243E-01 0.850E-02
DAV: 3 -0.360224071946E+03 0.49787E-04 -0.13662E-04 71205 0.513E-02 0.491E-02
DAV: 4 -0.360224065591E+03 0.63553E-05 -0.11142E-04 65994 0.400E-02 0.125E-02
DAV: 5 -0.360224063969E+03 0.16218E-05 -0.17544E-05 46509 0.180E-02
664 F= -.36022406E+03 E0= -.36022826E+03 d E =-.184529E-02
curvature: -6.47 expect dE=-0.476E-01 dE for cont linesearch -0.121E-04
trial: gam= 0.85503 g(F)= 0.736E-02 g(S)= 0.000E+00 ort = 0.554E-03 (trialstep = 0.365E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360224270060E+03 -0.20447E-03 -0.13886E+00 57720 0.390E+00 0.264E-01
DAV: 2 -0.360226309450E+03 -0.20394E-02 -0.26365E-02 66831 0.478E-01 0.166E-01
DAV: 3 -0.360226117939E+03 0.19151E-03 -0.53031E-04 71205 0.100E-01 0.951E-02
DAV: 4 -0.360226090212E+03 0.27727E-04 -0.38833E-04 66111 0.755E-02 0.228E-02
DAV: 5 -0.360226088425E+03 0.17874E-05 -0.64733E-05 64032 0.314E-02
665 F= -.36022609E+03 E0= -.36023029E+03 d E =-.202446E-02
trial-energy change: -0.002024 1 .order -0.001971 -0.002859 -0.001084
step: 0.5411(harm= 0.5879) dis= 0.00861 next Energy= -360.226356 (dE=-0.229E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360225990463E+03 0.99749E-04 -0.32275E-01 57720 0.188E+00 0.128E-01
DAV: 2 -0.360226475569E+03 -0.48511E-03 -0.61639E-03 66993 0.231E-01 0.799E-02
DAV: 3 -0.360226432998E+03 0.42570E-04 -0.11973E-04 71115 0.483E-02 0.462E-02
DAV: 4 -0.360226427669E+03 0.53294E-05 -0.91622E-05 66084 0.367E-02
666 F= -.36022643E+03 E0= -.36023063E+03 d E =-.236370E-02
curvature: -4.60 expect dE=-0.298E-01 dE for cont linesearch -0.239E-07
trial: gam= 0.95855 g(F)= 0.647E-02 g(S)= 0.000E+00 ort =-0.258E-04 (trialstep = 0.400E+00)
search vector abs. value= 0.124E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360226059689E+03 0.37331E-03 -0.16419E+00 57720 0.423E+00 0.289E-01
DAV: 2 -0.360228473734E+03 -0.24140E-02 -0.31750E-02 67911 0.524E-01 0.182E-01
DAV: 3 -0.360228246917E+03 0.22682E-03 -0.77738E-04 70890 0.116E-01 0.105E-01
DAV: 4 -0.360228206618E+03 0.40299E-04 -0.41446E-04 66273 0.793E-02 0.280E-02
DAV: 5 -0.360228208618E+03 -0.20005E-05 -0.71643E-05 64635 0.312E-02
667 F= -.36022821E+03 E0= -.36023241E+03 d E =-.178095E-02
trial-energy change: -0.001781 1 .order -0.001610 -0.002581 -0.000638
step: 0.4807(harm= 0.5317) dis= 0.00751 next Energy= -360.228274 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360228206184E+03 0.43377E-06 -0.66335E-02 57738 0.851E-01 0.586E-02
DAV: 2 -0.360228310473E+03 -0.10429E-03 -0.13013E-03 68190 0.106E-01 0.365E-02
DAV: 3 -0.360228302224E+03 0.82491E-05 -0.26526E-05 55761 0.229E-02
668 F= -.36022830E+03 E0= -.36023250E+03 d E =-.187455E-02
curvature: -4.35 expect dE=-0.229E-01 dE for cont linesearch -0.172E-04
trial: gam= 0.83765 g(F)= 0.528E-02 g(S)= 0.000E+00 ort = 0.700E-03 (trialstep = 0.416E+00)
search vector abs. value= 0.935E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360228227185E+03 0.83287E-04 -0.13654E+00 57720 0.386E+00 0.266E-01
DAV: 2 -0.360230163520E+03 -0.19363E-02 -0.26224E-02 68397 0.479E-01 0.164E-01
DAV: 3 -0.360229982114E+03 0.18141E-03 -0.62719E-04 71493 0.984E-02 0.928E-02
DAV: 4 -0.360229952100E+03 0.30015E-04 -0.33645E-04 66264 0.716E-02 0.229E-02
DAV: 5 -0.360229952860E+03 -0.76056E-06 -0.58279E-05 62331 0.284E-02
669 F= -.36022995E+03 E0= -.36023415E+03 d E =-.165064E-02
trial-energy change: -0.001651 1 .order -0.001635 -0.002441 -0.000830
step: 0.6307(harm= 0.6307) dis= 0.00875 next Energy= -360.230151 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360229717929E+03 0.23417E-03 -0.36332E-01 57720 0.199E+00 0.136E-01
DAV: 2 -0.360230258025E+03 -0.54010E-03 -0.70733E-03 68424 0.248E-01 0.837E-02
DAV: 3 -0.360230211166E+03 0.46859E-04 -0.15419E-04 71466 0.501E-02 0.481E-02
DAV: 4 -0.360230203892E+03 0.72731E-05 -0.92567E-05 66255 0.373E-02
670 F= -.36023020E+03 E0= -.36023440E+03 d E =-.190167E-02
curvature: -5.03 expect dE=-0.338E-01 dE for cont linesearch -0.105E-04
trial: gam= 1.31350 g(F)= 0.672E-02 g(S)= 0.000E+00 ort =-0.443E-03 (trialstep = 0.257E+00)
search vector abs. value= 0.167E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360230418134E+03 -0.20697E-03 -0.89329E-01 57720 0.313E+00 0.214E-01
DAV: 2 -0.360231712455E+03 -0.12943E-02 -0.17042E-02 66921 0.387E-01 0.137E-01
DAV: 3 -0.360231586332E+03 0.12612E-03 -0.36841E-04 71745 0.846E-02 0.812E-02
DAV: 4 -0.360231566094E+03 0.20238E-04 -0.30264E-04 66021 0.666E-02 0.208E-02
DAV: 5 -0.360231563518E+03 0.25760E-05 -0.47909E-05 60126 0.283E-02
671 F= -.36023156E+03 E0= -.36023576E+03 d E =-.135963E-02
trial-energy change: -0.001360 1 .order -0.001226 -0.001580 -0.000872
step: 0.3765(harm= 0.5738) dis= 0.00684 next Energy= -360.231779 (dE=-0.157E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360231640371E+03 -0.74277E-04 -0.19160E-01 57726 0.145E+00 0.985E-02
DAV: 2 -0.360231926411E+03 -0.28604E-03 -0.36740E-03 67074 0.179E-01 0.635E-02
DAV: 3 -0.360231900053E+03 0.26358E-04 -0.75748E-05 71457 0.389E-02 0.376E-02
DAV: 4 -0.360231896242E+03 0.38111E-05 -0.65722E-05 65994 0.309E-02
672 F= -.36023190E+03 E0= -.36023610E+03 d E =-.169235E-02
curvature: -4.77 expect dE=-0.214E-01 dE for cont linesearch -0.495E-04
ZBRENT: increasing intervall
opt : 0.6149 next Energy= -360.231717 (dE=-0.151E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360231008982E+03 0.89107E-03 -0.76657E-01 57720 0.290E+00 0.198E-01
DAV: 2 -0.360232120756E+03 -0.11118E-02 -0.14648E-02 66966 0.359E-01 0.127E-01
DAV: 3 -0.360232011984E+03 0.10877E-03 -0.31730E-04 71736 0.784E-02 0.753E-02
DAV: 4 -0.360231994084E+03 0.17900E-04 -0.26031E-04 66021 0.617E-02 0.193E-02
DAV: 5 -0.360231991903E+03 0.21815E-05 -0.40893E-05 58191 0.262E-02
673 F= -.36023199E+03 E0= -.36023619E+03 d E =-.178801E-02
curvature: 17.29 expect dE= 0.185E+00 dE for cont linesearch 0.199E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4927 next Energy= -360.231973 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360231799452E+03 0.19463E-03 -0.20092E-01 57720 0.148E+00 0.100E-01
DAV: 2 -0.360232073462E+03 -0.27401E-03 -0.37248E-03 66309 0.181E-01 0.647E-02
DAV: 3 -0.360232043324E+03 0.30138E-04 -0.85282E-05 71652 0.397E-02 0.374E-02
DAV: 4 -0.360232037664E+03 0.56600E-05 -0.61607E-05 66048 0.300E-02
674 F= -.36023204E+03 E0= -.36023624E+03 d E =-.183377E-02
curvature: -6.64 expect dE=-0.449E-01 dE for cont linesearch -0.483E-04
trial: gam= 0.92125 g(F)= 0.676E-02 g(S)= 0.000E+00 ort = 0.110E-02 (trialstep = 0.304E+00)
search vector abs. value= 0.150E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360232041222E+03 0.21021E-05 -0.11894E+00 57720 0.362E+00 0.238E-01
DAV: 2 -0.360233781097E+03 -0.17399E-02 -0.22419E-02 67299 0.444E-01 0.152E-01
DAV: 3 -0.360233603783E+03 0.17731E-03 -0.45382E-04 72906 0.910E-02 0.879E-02
DAV: 4 -0.360233575535E+03 0.28248E-04 -0.36309E-04 66228 0.734E-02 0.214E-02
DAV: 5 -0.360233572927E+03 0.26086E-05 -0.63600E-05 62547 0.314E-02
675 F= -.36023357E+03 E0= -.36023778E+03 d E =-.153526E-02
trial-energy change: -0.001535 1 .order -0.001598 -0.002367 -0.000828
step: 0.6405(harm= 0.4681) dis= 0.01111 next Energy= -360.233946 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360231839401E+03 0.17361E-02 -0.14535E+00 57720 0.400E+00 0.265E-01
DAV: 2 -0.360234018779E+03 -0.21794E-02 -0.27670E-02 67524 0.493E-01 0.169E-01
DAV: 3 -0.360233809601E+03 0.20918E-03 -0.54611E-04 72834 0.101E-01 0.985E-02
DAV: 4 -0.360233779297E+03 0.30305E-04 -0.45825E-04 66210 0.825E-02 0.245E-02
DAV: 5 -0.360233775077E+03 0.42197E-05 -0.81485E-05 65238 0.358E-02
676 F= -.36023378E+03 E0= -.36023798E+03 d E =-.173741E-02
curvature: 0.49 expect dE= 0.581E-02 dE for cont linesearch 0.121E-04
ZBRENT: interpolating
opt : 0.5013 next Energy= -360.233909 (dE=-0.187E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360233580527E+03 0.19877E-03 -0.24893E-01 57720 0.165E+00 0.109E-01
DAV: 2 -0.360233926346E+03 -0.34582E-03 -0.46181E-03 67128 0.202E-01 0.697E-02
DAV: 3 -0.360233887967E+03 0.38379E-04 -0.10054E-04 71853 0.419E-02 0.399E-02
DAV: 4 -0.360233881404E+03 0.65635E-05 -0.74033E-05 66273 0.332E-02
677 F= -.36023388E+03 E0= -.36023809E+03 d E =-.184374E-02
curvature: -5.45 expect dE=-0.365E-01 dE for cont linesearch -0.393E-04
trial: gam= 1.02760 g(F)= 0.671E-02 g(S)= 0.000E+00 ort = 0.104E-02 (trialstep = 0.308E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360233827342E+03 0.60626E-04 -0.13460E+00 57720 0.384E+00 0.252E-01
DAV: 2 -0.360235732055E+03 -0.19047E-02 -0.24780E-02 66201 0.467E-01 0.162E-01
DAV: 3 -0.360235536138E+03 0.19592E-03 -0.50979E-04 72726 0.100E-01 0.931E-02
DAV: 4 -0.360235506709E+03 0.29429E-04 -0.39669E-04 66273 0.759E-02 0.228E-02
DAV: 5 -0.360235504942E+03 0.17664E-05 -0.63617E-05 62808 0.314E-02
678 F= -.36023550E+03 E0= -.36023971E+03 d E =-.162354E-02
trial-energy change: -0.001624 1 .order -0.001720 -0.002398 -0.001041
step: 0.5448(harm= 0.5448) dis= 0.00867 next Energy= -360.236000 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360235016717E+03 0.48999E-03 -0.79327E-01 57720 0.295E+00 0.195E-01
DAV: 2 -0.360236174603E+03 -0.11579E-02 -0.14775E-02 66831 0.360E-01 0.125E-01
DAV: 3 -0.360236064230E+03 0.11037E-03 -0.29425E-04 72645 0.774E-02 0.728E-02
DAV: 4 -0.360236049881E+03 0.14349E-04 -0.24311E-04 66237 0.594E-02 0.182E-02
DAV: 5 -0.360236048127E+03 0.17537E-05 -0.38239E-05 56391 0.249E-02
679 F= -.36023605E+03 E0= -.36024026E+03 d E =-.216672E-02
curvature: -5.88 expect dE=-0.373E-01 dE for cont linesearch -0.205E-04
trial: gam= 0.79607 g(F)= 0.635E-02 g(S)= 0.000E+00 ort = 0.765E-03 (trialstep = 0.356E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360236041292E+03 0.85890E-05 -0.11947E+00 57720 0.363E+00 0.247E-01
DAV: 2 -0.360237855617E+03 -0.18143E-02 -0.23837E-02 67758 0.459E-01 0.156E-01
DAV: 3 -0.360237687694E+03 0.16792E-03 -0.54768E-04 71097 0.100E-01 0.918E-02
DAV: 4 -0.360237660993E+03 0.26702E-04 -0.36401E-04 66246 0.726E-02 0.243E-02
DAV: 5 -0.360237660062E+03 0.93129E-06 -0.58279E-05 63195 0.301E-02
680 F= -.36023766E+03 E0= -.36024187E+03 d E =-.161193E-02
trial-energy change: -0.001612 1 .order -0.001558 -0.002474 -0.000642
step: 0.4571(harm= 0.4802) dis= 0.00678 next Energy= -360.237753 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360237638431E+03 0.22562E-04 -0.97210E-02 57726 0.103E+00 0.712E-02
DAV: 2 -0.360237792730E+03 -0.15430E-03 -0.19613E-03 67857 0.131E-01 0.448E-02
DAV: 3 -0.360237780130E+03 0.12600E-04 -0.41338E-05 64464 0.284E-02 0.265E-02
DAV: 4 -0.360237778809E+03 0.13206E-05 -0.31645E-05 56175 0.214E-02
681 F= -.36023778E+03 E0= -.36024199E+03 d E =-.173068E-02
curvature: -3.80 expect dE=-0.239E-01 dE for cont linesearch -0.115E-06
trial: gam= 1.11934 g(F)= 0.630E-02 g(S)= 0.000E+00 ort = 0.586E-04 (trialstep = 0.287E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360237889061E+03 -0.10893E-03 -0.10316E+00 57720 0.337E+00 0.231E-01
DAV: 2 -0.360239453927E+03 -0.15649E-02 -0.20583E-02 67668 0.426E-01 0.142E-01
DAV: 3 -0.360239317907E+03 0.13602E-03 -0.46585E-04 71943 0.889E-02 0.831E-02
DAV: 4 -0.360239298655E+03 0.19252E-04 -0.28375E-04 66264 0.663E-02 0.216E-02
DAV: 5 -0.360239298790E+03 -0.13497E-06 -0.50014E-05 61404 0.272E-02
682 F= -.36023930E+03 E0= -.36024351E+03 d E =-.151998E-02
trial-energy change: -0.001520 1 .order -0.001443 -0.001827 -0.001059
step: 0.4837(harm= 0.6826) dis= 0.00863 next Energy= -360.239686 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360239175354E+03 0.12330E-03 -0.48351E-01 57720 0.231E+00 0.158E-01
DAV: 2 -0.360239922421E+03 -0.74707E-03 -0.96624E-03 67695 0.292E-01 0.972E-02
DAV: 3 -0.360239860652E+03 0.61770E-04 -0.20972E-04 71916 0.602E-02 0.569E-02
DAV: 4 -0.360239852992E+03 0.76602E-05 -0.13305E-04 66246 0.453E-02 0.146E-02
DAV: 5 -0.360239852817E+03 0.17414E-06 -0.22657E-05 49605 0.188E-02
683 F= -.36023985E+03 E0= -.36024406E+03 d E =-.207401E-02
curvature: -5.97 expect dE=-0.299E-01 dE for cont linesearch -0.104E-03
ZBRENT: increasing intervall
opt : 0.8769 next Energy= -360.239672 (dE=-0.189E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360237101762E+03 0.27512E-02 -0.19325E+00 57720 0.462E+00 0.315E-01
DAV: 2 -0.360240053092E+03 -0.29513E-02 -0.38615E-02 67668 0.583E-01 0.194E-01
DAV: 3 -0.360239797213E+03 0.25588E-03 -0.85856E-04 71952 0.121E-01 0.114E-01
DAV: 4 -0.360239760914E+03 0.36298E-04 -0.53376E-04 66255 0.908E-02 0.293E-02
DAV: 5 -0.360239760825E+03 0.89631E-07 -0.94988E-05 65553 0.373E-02
684 F= -.36023976E+03 E0= -.36024397E+03 d E =-.198202E-02
curvature: 10.33 expect dE= 0.159E+00 dE for cont linesearch 0.405E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6411 next Energy= -360.239980 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360239117470E+03 0.64344E-03 -0.69439E-01 57720 0.277E+00 0.187E-01
DAV: 2 -0.360240122232E+03 -0.10048E-02 -0.13528E-02 67434 0.347E-01 0.116E-01
DAV: 3 -0.360240025395E+03 0.96837E-04 -0.32485E-04 72024 0.728E-02 0.667E-02
DAV: 4 -0.360240008418E+03 0.16978E-04 -0.17541E-04 66282 0.522E-02 0.171E-02
DAV: 5 -0.360240008856E+03 -0.43788E-06 -0.30377E-05 51234 0.210E-02
685 F= -.36024001E+03 E0= -.36024422E+03 d E =-.223005E-02
curvature: -3.24 expect dE=-0.259E-01 dE for cont linesearch -0.254E-05
trial: gam= 1.22333 g(F)= 0.799E-02 g(S)= 0.000E+00 ort = 0.342E-03 (trialstep = 0.230E+00)
search vector abs. value= 0.232E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360240096316E+03 -0.87898E-04 -0.10339E+00 57720 0.337E+00 0.226E-01
DAV: 2 -0.360241615384E+03 -0.15191E-02 -0.20121E-02 67416 0.421E-01 0.143E-01
DAV: 3 -0.360241464464E+03 0.15092E-03 -0.44757E-04 71673 0.904E-02 0.840E-02
DAV: 4 -0.360241439523E+03 0.24941E-04 -0.31340E-04 66291 0.687E-02 0.215E-02
DAV: 5 -0.360241439371E+03 0.15199E-06 -0.53295E-05 61539 0.284E-02
686 F= -.36024144E+03 E0= -.36024565E+03 d E =-.143052E-02
trial-energy change: -0.001431 1 .order -0.001432 -0.001933 -0.000930
step: 0.4433(harm= 0.4433) dis= 0.00922 next Energy= -360.241872 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360240745191E+03 0.69433E-03 -0.88945E-01 57720 0.313E+00 0.211E-01
DAV: 2 -0.360242097572E+03 -0.13524E-02 -0.17479E-02 67542 0.392E-01 0.133E-01
DAV: 3 -0.360241973367E+03 0.12420E-03 -0.36983E-04 71547 0.837E-02 0.788E-02
DAV: 4 -0.360241955896E+03 0.17471E-04 -0.27863E-04 66282 0.647E-02 0.203E-02
DAV: 5 -0.360241954930E+03 0.96644E-06 -0.46745E-05 59496 0.272E-02
687 F= -.36024195E+03 E0= -.36024617E+03 d E =-.194607E-02
curvature: -6.12 expect dE=-0.362E-01 dE for cont linesearch -0.347E-05
trial: gam= 0.65288 g(F)= 0.592E-02 g(S)= 0.000E+00 ort = 0.363E-03 (trialstep = 0.273E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360242445602E+03 -0.48971E-03 -0.66718E-01 57720 0.272E+00 0.181E-01
DAV: 2 -0.360243449959E+03 -0.10044E-02 -0.12874E-02 68028 0.339E-01 0.114E-01
DAV: 3 -0.360243356436E+03 0.93523E-04 -0.27271E-04 72870 0.740E-02 0.663E-02
DAV: 4 -0.360243346819E+03 0.96172E-05 -0.20867E-04 66183 0.541E-02 0.178E-02
DAV: 5 -0.360243344483E+03 0.23365E-05 -0.31073E-05 53952 0.236E-02
688 F= -.36024334E+03 E0= -.36024756E+03 d E =-.138955E-02
trial-energy change: -0.001390 1 .order -0.001345 -0.001679 -0.001011
step: 0.5088(harm= 0.6858) dis= 0.00736 next Energy= -360.243811 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360243345419E+03 0.14002E-05 -0.50013E-01 57720 0.236E+00 0.156E-01
DAV: 2 -0.360244098246E+03 -0.75283E-03 -0.96374E-03 68019 0.293E-01 0.989E-02
DAV: 3 -0.360244027728E+03 0.70518E-04 -0.20327E-04 72888 0.641E-02 0.573E-02
DAV: 4 -0.360244020517E+03 0.72105E-05 -0.15559E-04 66174 0.466E-02 0.154E-02
DAV: 5 -0.360244018757E+03 0.17598E-05 -0.22832E-05 49974 0.203E-02
689 F= -.36024402E+03 E0= -.36024824E+03 d E =-.206383E-02
curvature: -4.79 expect dE=-0.201E-01 dE for cont linesearch -0.121E-03
ZBRENT: increasing intervall
opt : 0.9810 next Energy= -360.243810 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360241232612E+03 0.27879E-02 -0.19990E+00 57720 0.472E+00 0.313E-01
DAV: 2 -0.360244216496E+03 -0.29839E-02 -0.38530E-02 68010 0.586E-01 0.198E-01
DAV: 3 -0.360243930498E+03 0.28600E-03 -0.82309E-04 72888 0.128E-01 0.114E-01
DAV: 4 -0.360243898592E+03 0.31906E-04 -0.62543E-04 66210 0.938E-02 0.307E-02
DAV: 5 -0.360243892336E+03 0.62567E-05 -0.97082E-05 68514 0.406E-02
690 F= -.36024389E+03 E0= -.36024811E+03 d E =-.193741E-02
curvature: 8.25 expect dE= 0.135E+00 dE for cont linesearch 0.488E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6955 next Energy= -360.244171 (dE=-0.222E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360243294172E+03 0.60442E-03 -0.72999E-01 57720 0.285E+00 0.187E-01
DAV: 2 -0.360244327648E+03 -0.10335E-02 -0.13769E-02 67893 0.352E-01 0.119E-01
DAV: 3 -0.360244219869E+03 0.10778E-03 -0.31058E-04 72996 0.768E-02 0.678E-02
DAV: 4 -0.360244205198E+03 0.14670E-04 -0.21261E-04 66246 0.547E-02 0.177E-02
DAV: 5 -0.360244203725E+03 0.14729E-05 -0.31156E-05 53439 0.232E-02
691 F= -.36024420E+03 E0= -.36024842E+03 d E =-.224880E-02
curvature: -2.58 expect dE=-0.191E-01 dE for cont linesearch -0.319E-05
trial: gam= 1.33097 g(F)= 0.740E-02 g(S)= 0.000E+00 ort = 0.361E-03 (trialstep = 0.193E+00)
search vector abs. value= 0.195E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360244585962E+03 -0.38076E-03 -0.63125E-01 57720 0.265E+00 0.176E-01
DAV: 2 -0.360245508165E+03 -0.92220E-03 -0.12117E-02 67290 0.329E-01 0.110E-01
DAV: 3 -0.360245418843E+03 0.89322E-04 -0.26652E-04 72339 0.706E-02 0.636E-02
DAV: 4 -0.360245405867E+03 0.12976E-04 -0.18800E-04 66273 0.527E-02 0.163E-02
DAV: 5 -0.360245404983E+03 0.88403E-06 -0.29571E-05 51378 0.221E-02
692 F= -.36024540E+03 E0= -.36024963E+03 d E =-.120126E-02
trial-energy change: -0.001201 1 .order -0.001201 -0.001521 -0.000881
step: 0.4584(harm= 0.4584) dis= 0.00915 next Energy= -360.246010 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360244548597E+03 0.85727E-03 -0.11953E+00 57720 0.364E+00 0.243E-01
DAV: 2 -0.360246355761E+03 -0.18072E-02 -0.23195E-02 67416 0.454E-01 0.152E-01
DAV: 3 -0.360246191939E+03 0.16382E-03 -0.48798E-04 72366 0.974E-02 0.886E-02
DAV: 4 -0.360246171880E+03 0.20059E-04 -0.36766E-04 66255 0.735E-02 0.229E-02
DAV: 5 -0.360246169388E+03 0.24920E-05 -0.60014E-05 62511 0.313E-02
693 F= -.36024617E+03 E0= -.36025039E+03 d E =-.196566E-02
curvature: -5.67 expect dE=-0.365E-01 dE for cont linesearch -0.163E-04
trial: gam= 0.73798 g(F)= 0.645E-02 g(S)= 0.000E+00 ort = 0.748E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360246553343E+03 -0.38146E-03 -0.63028E-01 57720 0.264E+00 0.180E-01
DAV: 2 -0.360247563890E+03 -0.10105E-02 -0.12971E-02 67821 0.341E-01 0.109E-01
DAV: 3 -0.360247486727E+03 0.77164E-04 -0.31372E-04 70602 0.697E-02 0.635E-02
DAV: 4 -0.360247475581E+03 0.11145E-04 -0.16278E-04 66309 0.507E-02 0.172E-02
DAV: 5 -0.360247475813E+03 -0.23148E-06 -0.28445E-05 51324 0.213E-02
694 F= -.36024748E+03 E0= -.36025170E+03 d E =-.130642E-02
trial-energy change: -0.001306 1 .order -0.001275 -0.001723 -0.000827
step: 0.4733(harm= 0.4733) dis= 0.00702 next Energy= -360.247826 (dE=-0.166E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360247115299E+03 0.36028E-03 -0.53723E-01 57720 0.244E+00 0.166E-01
DAV: 2 -0.360247974318E+03 -0.85902E-03 -0.11037E-02 67821 0.314E-01 0.100E-01
DAV: 3 -0.360247908134E+03 0.66184E-04 -0.26647E-04 70692 0.642E-02 0.584E-02
DAV: 4 -0.360247898511E+03 0.96230E-05 -0.13744E-04 66309 0.466E-02 0.158E-02
DAV: 5 -0.360247898741E+03 -0.22963E-06 -0.23844E-05 50001 0.195E-02
695 F= -.36024790E+03 E0= -.36025212E+03 d E =-.172935E-02
curvature: -3.84 expect dE=-0.196E-01 dE for cont linesearch -0.461E-07
trial: gam= 0.92154 g(F)= 0.510E-02 g(S)= 0.000E+00 ort = 0.369E-04 (trialstep = 0.292E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360247828615E+03 0.69896E-04 -0.75347E-01 57720 0.289E+00 0.197E-01
DAV: 2 -0.360249036051E+03 -0.12074E-02 -0.15586E-02 65913 0.371E-01 0.120E-01
DAV: 3 -0.360248947771E+03 0.88280E-04 -0.36830E-04 69423 0.773E-02 0.696E-02
DAV: 4 -0.360248936344E+03 0.11427E-04 -0.20456E-04 66255 0.566E-02 0.188E-02
DAV: 5 -0.360248936554E+03 -0.20955E-06 -0.35980E-05 54960 0.242E-02
696 F= -.36024894E+03 E0= -.36025316E+03 d E =-.103781E-02
trial-energy change: -0.001038 1 .order -0.001002 -0.001497 -0.000506
step: 0.4403(harm= 0.4403) dis= 0.00574 next Energy= -360.249030 (dE=-0.113E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360248785996E+03 0.15035E-03 -0.19630E-01 57720 0.148E+00 0.101E-01
DAV: 2 -0.360249105178E+03 -0.31918E-03 -0.40746E-03 65976 0.190E-01 0.611E-02
DAV: 3 -0.360249083269E+03 0.21910E-04 -0.93926E-05 69447 0.393E-02 0.357E-02
DAV: 4 -0.360249080929E+03 0.23402E-05 -0.53622E-05 63537 0.290E-02
697 F= -.36024908E+03 E0= -.36025330E+03 d E =-.118219E-02
curvature: -4.36 expect dE=-0.237E-01 dE for cont linesearch -0.761E-05
trial: gam= 1.02263 g(F)= 0.544E-02 g(S)= 0.000E+00 ort =-0.421E-03 (trialstep = 0.295E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360249138882E+03 -0.55613E-04 -0.82531E-01 57720 0.303E+00 0.204E-01
DAV: 2 -0.360250450424E+03 -0.13115E-02 -0.16822E-02 67029 0.386E-01 0.123E-01
DAV: 3 -0.360250352440E+03 0.97984E-04 -0.35100E-04 71583 0.796E-02 0.710E-02
DAV: 4 -0.360250344319E+03 0.81203E-05 -0.22554E-04 65940 0.575E-02 0.188E-02
DAV: 5 -0.360250343240E+03 0.10799E-05 -0.37298E-05 57048 0.244E-02
698 F= -.36025034E+03 E0= -.36025457E+03 d E =-.126231E-02
trial-energy change: -0.001262 1 .order -0.001163 -0.001476 -0.000851
step: 0.4568(harm= 0.6956) dis= 0.00634 next Energy= -360.250594 (dE=-0.151E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360250348597E+03 -0.42776E-05 -0.25035E-01 57720 0.167E+00 0.112E-01
DAV: 2 -0.360250755209E+03 -0.40661E-03 -0.51168E-03 67002 0.212E-01 0.677E-02
DAV: 3 -0.360250726228E+03 0.28981E-04 -0.10240E-04 71538 0.435E-02 0.390E-02
DAV: 4 -0.360250724354E+03 0.18740E-05 -0.68567E-05 65922 0.315E-02
699 F= -.36025072E+03 E0= -.36025495E+03 d E =-.164343E-02
curvature: -4.97 expect dE=-0.169E-01 dE for cont linesearch -0.453E-04
ZBRENT: increasing intervall
opt : 0.7813 next Energy= -360.250440 (dE=-0.136E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360249344427E+03 0.13818E-02 -0.10020E+00 57720 0.334E+00 0.225E-01
DAV: 2 -0.360250940863E+03 -0.15964E-02 -0.20456E-02 67020 0.425E-01 0.136E-01
DAV: 3 -0.360250821701E+03 0.11916E-03 -0.42425E-04 71592 0.875E-02 0.783E-02
DAV: 4 -0.360250812062E+03 0.96388E-05 -0.27834E-04 65922 0.639E-02 0.208E-02
DAV: 5 -0.360250810497E+03 0.15650E-05 -0.46649E-05 59307 0.273E-02
700 F= -.36025081E+03 E0= -.36025504E+03 d E =-.172957E-02
curvature: 31.21 expect dE= 0.274E+00 dE for cont linesearch 0.446E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6009 next Energy= -360.250797 (dE=-0.172E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360250447005E+03 0.36506E-03 -0.30878E-01 57720 0.185E+00 0.123E-01
DAV: 2 -0.360250917023E+03 -0.47002E-03 -0.61778E-03 66876 0.234E-01 0.750E-02
DAV: 3 -0.360250878532E+03 0.38492E-04 -0.13549E-04 71412 0.480E-02 0.424E-02
DAV: 4 -0.360250874047E+03 0.44849E-05 -0.78408E-05 66057 0.340E-02
701 F= -.36025087E+03 E0= -.36025510E+03 d E =-.179312E-02
curvature: -5.07 expect dE=-0.261E-01 dE for cont linesearch -0.594E-04
ZBRENT: bisectioning
opt : 0.6911 next Energy= -360.250981 (dE=-0.190E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360250771037E+03 0.10749E-03 -0.76689E-02 57726 0.925E-01 0.591E-02
DAV: 2 -0.360250888615E+03 -0.11758E-03 -0.15327E-03 66768 0.116E-01 0.368E-02
DAV: 3 -0.360250878160E+03 0.10455E-04 -0.30636E-05 56805 0.234E-02 0.206E-02
DAV: 4 -0.360250876792E+03 0.13686E-05 -0.20029E-05 41136 0.172E-02
702 F= -.36025088E+03 E0= -.36025510E+03 d E =-.179586E-02
curvature: -9.10 expect dE=-0.611E-01 dE for cont linesearch -0.314E-04
trial: gam= 1.29239 g(F)= 0.672E-02 g(S)= 0.000E+00 ort =-0.619E-03 (trialstep = 0.218E+00)
search vector abs. value= 0.190E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360250825297E+03 0.52864E-04 -0.80239E-01 57720 0.298E+00 0.197E-01
DAV: 2 -0.360252086998E+03 -0.12617E-02 -0.15975E-02 66768 0.376E-01 0.121E-01
DAV: 3 -0.360251988307E+03 0.98691E-04 -0.31827E-04 71835 0.770E-02 0.693E-02
DAV: 4 -0.360251979671E+03 0.86360E-05 -0.21872E-04 66003 0.566E-02 0.173E-02
DAV: 5 -0.360251979053E+03 0.61847E-06 -0.37309E-05 57399 0.247E-02
703 F= -.36025198E+03 E0= -.36025621E+03 d E =-.110226E-02
trial-energy change: -0.001102 1 .order -0.001042 -0.001289 -0.000795
step: 0.3736(harm= 0.5686) dis= 0.00694 next Energy= -360.252285 (dE=-0.141E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360251841502E+03 0.13817E-03 -0.41051E-01 57720 0.213E+00 0.141E-01
DAV: 2 -0.360252495890E+03 -0.65439E-03 -0.81875E-03 66849 0.269E-01 0.862E-02
DAV: 3 -0.360252446906E+03 0.48984E-04 -0.15880E-04 71763 0.549E-02 0.496E-02
DAV: 4 -0.360252443411E+03 0.34954E-05 -0.11177E-04 65922 0.403E-02 0.124E-02
DAV: 5 -0.360252442837E+03 0.57350E-06 -0.18027E-05 43719 0.179E-02
704 F= -.36025244E+03 E0= -.36025667E+03 d E =-.156605E-02
curvature: -6.32 expect dE=-0.287E-01 dE for cont linesearch -0.111E-03
ZBRENT: increasing intervall
opt : 0.6852 next Energy= -360.252444 (dE=-0.157E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360250189365E+03 0.22540E-02 -0.16411E+00 57720 0.427E+00 0.281E-01
DAV: 2 -0.360252782594E+03 -0.25932E-02 -0.32714E-02 66831 0.538E-01 0.172E-01
DAV: 3 -0.360252579038E+03 0.20356E-03 -0.64327E-04 71817 0.110E-01 0.991E-02
DAV: 4 -0.360252561186E+03 0.17852E-04 -0.44947E-04 65895 0.810E-02 0.247E-02
DAV: 5 -0.360252559864E+03 0.13211E-05 -0.78383E-05 65112 0.355E-02
705 F= -.36025256E+03 E0= -.36025679E+03 d E =-.168307E-02
curvature: -0.07 expect dE=-0.730E-03 dE for cont linesearch -0.815E-06
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5439 next Energy= -360.252667 (dE=-0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360252183849E+03 0.37734E-03 -0.33730E-01 57720 0.194E+00 0.126E-01
DAV: 2 -0.360252691399E+03 -0.50755E-03 -0.65971E-03 66408 0.242E-01 0.780E-02
DAV: 3 -0.360252646670E+03 0.44729E-04 -0.13876E-04 71736 0.497E-02 0.440E-02
DAV: 4 -0.360252641187E+03 0.54832E-05 -0.88105E-05 66048 0.359E-02
706 F= -.36025264E+03 E0= -.36025687E+03 d E =-.176439E-02
curvature: -8.87 expect dE=-0.626E-01 dE for cont linesearch -0.720E-04
trial: gam= 0.84978 g(F)= 0.706E-02 g(S)= 0.000E+00 ort = 0.124E-02 (trialstep = 0.283E+00)
search vector abs. value= 0.147E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360252467834E+03 0.17884E-03 -0.10998E+00 57720 0.350E+00 0.229E-01
DAV: 2 -0.360254239176E+03 -0.17713E-02 -0.22353E-02 66183 0.445E-01 0.140E-01
DAV: 3 -0.360254099528E+03 0.13965E-03 -0.47207E-04 70638 0.896E-02 0.801E-02
DAV: 4 -0.360254083045E+03 0.16483E-04 -0.28419E-04 66660 0.655E-02 0.197E-02
DAV: 5 -0.360254083552E+03 -0.50622E-06 -0.51511E-05 62313 0.289E-02
707 F= -.36025408E+03 E0= -.36025831E+03 d E =-.144236E-02
trial-energy change: -0.001442 1 .order -0.001547 -0.002298 -0.000797
step: 0.4334(harm= 0.4334) dis= 0.00684 next Energy= -360.254400 (dE=-0.176E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360253883717E+03 0.19933E-03 -0.31119E-01 57720 0.186E+00 0.125E-01
DAV: 2 -0.360254397172E+03 -0.51346E-03 -0.63662E-03 66291 0.237E-01 0.749E-02
DAV: 3 -0.360254361810E+03 0.35363E-04 -0.13057E-04 70656 0.478E-02 0.430E-02
DAV: 4 -0.360254359519E+03 0.22903E-05 -0.81193E-05 66246 0.350E-02
708 F= -.36025436E+03 E0= -.36025859E+03 d E =-.171833E-02
curvature: -3.92 expect dE=-0.186E-01 dE for cont linesearch -0.795E-06
trial: gam= 0.65771 g(F)= 0.475E-02 g(S)= 0.000E+00 ort =-0.173E-03 (trialstep = 0.313E+00)
search vector abs. value= 0.680E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360254459389E+03 -0.97579E-04 -0.63229E-01 57720 0.266E+00 0.181E-01
DAV: 2 -0.360255488261E+03 -0.10289E-02 -0.13178E-02 67569 0.345E-01 0.109E-01
DAV: 3 -0.360255405969E+03 0.82292E-04 -0.31583E-04 71385 0.719E-02 0.634E-02
DAV: 4 -0.360255396176E+03 0.97929E-05 -0.17348E-04 66030 0.510E-02 0.172E-02
DAV: 5 -0.360255396021E+03 0.15550E-06 -0.28290E-05 51459 0.221E-02
709 F= -.36025540E+03 E0= -.36025963E+03 d E =-.103650E-02
trial-energy change: -0.001037 1 .order -0.000928 -0.001451 -0.000405
step: 0.3821(harm= 0.4344) dis= 0.00455 next Energy= -360.255442 (dE=-0.108E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360255416566E+03 -0.20390E-04 -0.30726E-02 57798 0.586E-01 0.404E-02
DAV: 2 -0.360255469401E+03 -0.52835E-04 -0.64685E-04 67461 0.761E-02 0.240E-02
DAV: 3 -0.360255465801E+03 0.35999E-05 -0.12381E-05 40776 0.155E-02
710 F= -.36025547E+03 E0= -.36025970E+03 d E =-.110628E-02
curvature: -2.59 expect dE=-0.682E-02 dE for cont linesearch -0.155E-04
ZBRENT: increasing intervall
opt : 0.5201 next Energy= -360.255463 (dE=-0.110E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360255259500E+03 0.20990E-03 -0.12164E-01 57720 0.117E+00 0.801E-02
DAV: 2 -0.360255448939E+03 -0.18944E-03 -0.24659E-03 67650 0.150E-01 0.482E-02
DAV: 3 -0.360255434267E+03 0.14671E-04 -0.62241E-05 70566 0.312E-02 0.277E-02
DAV: 4 -0.360255432699E+03 0.15683E-05 -0.31271E-05 52116 0.222E-02
711 F= -.36025543E+03 E0= -.36025966E+03 d E =-.107318E-02
curvature: 0.47 expect dE= 0.266E-02 dE for cont linesearch 0.137E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4250 next Energy= -360.255479 (dE=-0.112E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360255399398E+03 0.34869E-04 -0.57855E-02 57720 0.805E-01 0.525E-02
DAV: 2 -0.360255489667E+03 -0.90269E-04 -0.11842E-03 67353 0.103E-01 0.326E-02
DAV: 3 -0.360255481155E+03 0.85113E-05 -0.27439E-05 52440 0.212E-02
712 F= -.36025548E+03 E0= -.36025971E+03 d E =-.112164E-02
curvature: -0.47 expect dE=-0.162E-02 dE for cont linesearch -0.936E-10
trial: gam= 0.87178 g(F)= 0.346E-02 g(S)= 0.000E+00 ort = 0.369E-05 (trialstep = 0.335E+00)
search vector abs. value= 0.551E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360255405512E+03 0.84155E-04 -0.58129E-01 57720 0.255E+00 0.164E-01
DAV: 2 -0.360256335717E+03 -0.93021E-03 -0.11940E-02 67416 0.326E-01 0.103E-01
DAV: 3 -0.360256256978E+03 0.78739E-04 -0.25590E-04 71529 0.670E-02 0.598E-02
DAV: 4 -0.360256246285E+03 0.10694E-04 -0.16475E-04 66165 0.494E-02 0.157E-02
DAV: 5 -0.360256246432E+03 -0.14777E-06 -0.27360E-05 50199 0.213E-02
713 F= -.36025625E+03 E0= -.36026048E+03 d E =-.765277E-03
trial-energy change: -0.000765 1 .order -0.000741 -0.001160 -0.000322
step: 0.4646(harm= 0.4646) dis= 0.00485 next Energy= -360.256285 (dE=-0.803E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360256199965E+03 0.46319E-04 -0.85986E-02 57720 0.981E-01 0.647E-02
DAV: 2 -0.360256339819E+03 -0.13985E-03 -0.17608E-03 67497 0.125E-01 0.400E-02
DAV: 3 -0.360256329230E+03 0.10588E-04 -0.35132E-05 59001 0.259E-02 0.233E-02
DAV: 4 -0.360256328684E+03 0.54601E-06 -0.26403E-05 51738 0.197E-02
714 F= -.36025633E+03 E0= -.36026056E+03 d E =-.847529E-03
curvature: -3.70 expect dE=-0.118E-01 dE for cont linesearch -0.407E-06
trial: gam= 0.79098 g(F)= 0.320E-02 g(S)= 0.000E+00 ort =-0.778E-04 (trialstep = 0.361E+00)
search vector abs. value= 0.376E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360256464487E+03 -0.13526E-03 -0.45357E-01 57720 0.226E+00 0.149E-01
DAV: 2 -0.360257184916E+03 -0.72043E-03 -0.93590E-03 68289 0.289E-01 0.921E-02
DAV: 3 -0.360257121629E+03 0.63286E-04 -0.22980E-04 72726 0.633E-02 0.525E-02
DAV: 4 -0.360257115176E+03 0.64537E-05 -0.11700E-04 65778 0.409E-02 0.152E-02
DAV: 5 -0.360257115712E+03 -0.53650E-06 -0.18031E-05 44790 0.170E-02
715 F= -.36025712E+03 E0= -.36026135E+03 d E =-.787028E-03
trial-energy change: -0.000787 1 .order -0.000729 -0.001133 -0.000326
step: 0.4559(harm= 0.5069) dis= 0.00355 next Energy= -360.257159 (dE=-0.831E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360257135171E+03 -0.19996E-04 -0.31150E-02 57762 0.591E-01 0.393E-02
DAV: 2 -0.360257187210E+03 -0.52039E-04 -0.64826E-04 68280 0.758E-02 0.241E-02
DAV: 3 -0.360257182995E+03 0.42151E-05 -0.12657E-05 42522 0.166E-02
716 F= -.36025718E+03 E0= -.36026141E+03 d E =-.854311E-03
curvature: -2.66 expect dE=-0.573E-02 dE for cont linesearch -0.129E-04
trial: gam= 0.61842 g(F)= 0.215E-02 g(S)= 0.000E+00 ort = 0.427E-03 (trialstep = 0.380E+00)
search vector abs. value= 0.170E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360257462815E+03 -0.27560E-03 -0.22529E-01 57720 0.160E+00 0.106E-01
DAV: 2 -0.360257835030E+03 -0.37222E-03 -0.46812E-03 67929 0.203E-01 0.662E-02
DAV: 3 -0.360257804903E+03 0.30127E-04 -0.11115E-04 72996 0.428E-02 0.372E-02
DAV: 4 -0.360257801275E+03 0.36285E-05 -0.51453E-05 64041 0.281E-02
717 F= -.36025780E+03 E0= -.36026203E+03 d E =-.618279E-03
trial-energy change: -0.000618 1 .order -0.000580 -0.000920 -0.000241
step: 0.5155(harm= 0.5155) dis= 0.00298 next Energy= -360.257806 (dE=-0.623E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360257830323E+03 -0.25420E-04 -0.28858E-02 57762 0.572E-01 0.392E-02
DAV: 2 -0.360257880499E+03 -0.50176E-04 -0.61092E-04 68109 0.734E-02 0.239E-02
DAV: 3 -0.360257876887E+03 0.36123E-05 -0.12026E-05 42945 0.158E-02
718 F= -.36025788E+03 E0= -.36026211E+03 d E =-.693892E-03
curvature: -1.82 expect dE=-0.357E-02 dE for cont linesearch -0.917E-05
trial: gam= 0.94932 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.293E-03 (trialstep = 0.388E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360258062186E+03 -0.18169E-03 -0.24965E-01 57720 0.168E+00 0.112E-01
DAV: 2 -0.360258473421E+03 -0.41123E-03 -0.52784E-03 67992 0.217E-01 0.703E-02
DAV: 3 -0.360258439690E+03 0.33731E-04 -0.12739E-04 71565 0.445E-02 0.407E-02
DAV: 4 -0.360258435447E+03 0.42424E-05 -0.66986E-05 65517 0.318E-02
719 F= -.36025844E+03 E0= -.36026267E+03 d E =-.558560E-03
trial-energy change: -0.000559 1 .order -0.000513 -0.000872 -0.000155
step: 0.4468(harm= 0.4723) dis= 0.00283 next Energy= -360.258447 (dE=-0.570E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360258455766E+03 -0.16076E-04 -0.58603E-03 57888 0.257E-01 0.192E-02
DAV: 2 -0.360258466606E+03 -0.10840E-04 -0.13143E-04 68019 0.343E-02 0.115E-02
DAV: 3 -0.360258465927E+03 0.67863E-06 -0.26127E-06 34980 0.775E-03
720 F= -.36025847E+03 E0= -.36026270E+03 d E =-.589040E-03
curvature: -1.71 expect dE=-0.256E-02 dE for cont linesearch -0.160E-04
ZBRENT: increasing intervall
opt : 0.5642 next Energy= -360.258515 (dE=-0.638E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360258450087E+03 0.16519E-04 -0.22746E-02 57732 0.507E-01 0.345E-02
DAV: 2 -0.360258486816E+03 -0.36729E-04 -0.47635E-04 68055 0.654E-02 0.215E-02
DAV: 3 -0.360258483768E+03 0.30485E-05 -0.10329E-05 40353 0.135E-02
721 F= -.36025848E+03 E0= -.36026272E+03 d E =-.606881E-03
curvature: -5.24 expect dE=-0.127E-01 dE for cont linesearch -0.106E-05
trial: gam= 1.41938 g(F)= 0.243E-02 g(S)= 0.000E+00 ort =-0.600E-04 (trialstep = 0.198E+00)
search vector abs. value= 0.383E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360258644864E+03 -0.15805E-03 -0.13694E-01 57720 0.124E+00 0.823E-02
DAV: 2 -0.360258855283E+03 -0.21042E-03 -0.27292E-03 67470 0.156E-01 0.511E-02
DAV: 3 -0.360258838534E+03 0.16750E-04 -0.66277E-05 70386 0.324E-02 0.292E-02
DAV: 4 -0.360258837148E+03 0.13860E-05 -0.33764E-05 58866 0.225E-02
722 F= -.36025884E+03 E0= -.36026307E+03 d E =-.353380E-03
trial-energy change: -0.000353 1 .order -0.000330 -0.000463 -0.000197
step: 0.3442(harm= 0.3442) dis= 0.00277 next Energy= -360.258887 (dE=-0.403E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360258852073E+03 -0.13539E-04 -0.75790E-02 57732 0.918E-01 0.616E-02
DAV: 2 -0.360258974205E+03 -0.12213E-03 -0.15486E-03 67416 0.118E-01 0.380E-02
DAV: 3 -0.360258964868E+03 0.93364E-05 -0.33802E-05 58686 0.244E-02
723 F= -.36025896E+03 E0= -.36026320E+03 d E =-.481101E-03
curvature: -2.81 expect dE=-0.516E-02 dE for cont linesearch -0.198E-04
ZBRENT: increasing intervall
opt : 0.6370 next Energy= -360.258977 (dE=-0.493E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360258455459E+03 0.51875E-03 -0.29985E-01 57720 0.183E+00 0.123E-01
DAV: 2 -0.360258912665E+03 -0.45721E-03 -0.59628E-03 67515 0.231E-01 0.764E-02
DAV: 3 -0.360258875915E+03 0.36749E-04 -0.14647E-04 71295 0.481E-02 0.434E-02
DAV: 4 -0.360258873107E+03 0.28084E-05 -0.73817E-05 65958 0.330E-02
724 F= -.36025887E+03 E0= -.36026310E+03 d E =-.389339E-03
curvature: -1.76 expect dE=-0.836E-02 dE for cont linesearch -0.103E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4196 next Energy= -360.258984 (dE=-0.501E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360258757222E+03 0.11869E-03 -0.16559E-01 57720 0.136E+00 0.871E-02
DAV: 2 -0.360259011568E+03 -0.25435E-03 -0.33317E-03 67137 0.172E-01 0.553E-02
DAV: 3 -0.360258987839E+03 0.23729E-04 -0.78725E-05 70287 0.350E-02 0.312E-02
DAV: 4 -0.360258984425E+03 0.34140E-05 -0.39553E-05 59397 0.242E-02
725 F= -.36025898E+03 E0= -.36026322E+03 d E =-.500657E-03
curvature: -0.33 expect dE=-0.767E-03 dE for cont linesearch -0.114E-05
trial: gam= 0.62683 g(F)= 0.229E-02 g(S)= 0.000E+00 ort = 0.361E-03 (trialstep = 0.242E+00)
search vector abs. value= 0.178E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360259287679E+03 -0.29984E-03 -0.99316E-02 57720 0.106E+00 0.664E-02
DAV: 2 -0.360259445093E+03 -0.15741E-03 -0.20406E-03 67065 0.134E-01 0.427E-02
DAV: 3 -0.360259428924E+03 0.16169E-04 -0.48540E-05 67236 0.285E-02 0.236E-02
DAV: 4 -0.360259426531E+03 0.23932E-05 -0.24977E-05 48093 0.192E-02
726 F= -.36025943E+03 E0= -.36026366E+03 d E =-.442106E-03
trial-energy change: -0.000442 1 .order -0.000451 -0.000610 -0.000293
step: 0.4662(harm= 0.4662) dis= 0.00280 next Energy= -360.259571 (dE=-0.587E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360259495191E+03 -0.66267E-04 -0.85671E-02 57720 0.981E-01 0.641E-02
DAV: 2 -0.360259635089E+03 -0.13990E-03 -0.17739E-03 67164 0.125E-01 0.402E-02
DAV: 3 -0.360259622357E+03 0.12733E-04 -0.39986E-05 60792 0.270E-02 0.227E-02
DAV: 4 -0.360259621087E+03 0.12701E-05 -0.25010E-05 48372 0.190E-02
727 F= -.36025962E+03 E0= -.36026385E+03 d E =-.636662E-03
curvature: -1.65 expect dE=-0.293E-02 dE for cont linesearch -0.759E-05
trial: gam= 0.65338 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.286E-03 (trialstep = 0.287E+00)
search vector abs. value= 0.975E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360259869382E+03 -0.24702E-03 -0.78359E-02 57723 0.949E-01 0.620E-02
DAV: 2 -0.360260013478E+03 -0.14410E-03 -0.17747E-03 67983 0.124E-01 0.409E-02
DAV: 3 -0.360259998830E+03 0.14648E-04 -0.45267E-05 65193 0.279E-02 0.236E-02
DAV: 4 -0.360259996092E+03 0.27379E-05 -0.22361E-05 42693 0.184E-02
728 F= -.36026000E+03 E0= -.36026423E+03 d E =-.375005E-03
trial-energy change: -0.000375 1 .order -0.000359 -0.000565 -0.000154
step: 0.3944(harm= 0.3944) dis= 0.00174 next Energy= -360.260009 (dE=-0.388E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360260009485E+03 -0.10655E-04 -0.10942E-02 57780 0.355E-01 0.241E-02
DAV: 2 -0.360260029627E+03 -0.20141E-04 -0.24548E-04 68163 0.463E-02 0.153E-02
DAV: 3 -0.360260027741E+03 0.18862E-05 -0.53656E-06 37365 0.104E-02
729 F= -.36026003E+03 E0= -.36026426E+03 d E =-.406654E-03
curvature: -0.98 expect dE=-0.135E-02 dE for cont linesearch -0.123E-06
trial: gam= 0.98166 g(F)= 0.139E-02 g(S)= 0.000E+00 ort = 0.350E-04 (trialstep = 0.277E+00)
search vector abs. value= 0.109E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360260207539E+03 -0.17791E-03 -0.74403E-02 57720 0.918E-01 0.590E-02
DAV: 2 -0.360260319376E+03 -0.11184E-03 -0.14498E-03 67083 0.114E-01 0.373E-02
DAV: 3 -0.360260309780E+03 0.95960E-05 -0.37411E-05 60234 0.242E-02
730 F= -.36026031E+03 E0= -.36026454E+03 d E =-.282039E-03
trial-energy change: -0.000282 1 .order -0.000281 -0.000394 -0.000169
step: 0.4844(harm= 0.4844) dis= 0.00236 next Energy= -360.260372 (dE=-0.344E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360260319556E+03 -0.18047E-06 -0.41243E-02 57726 0.683E-01 0.463E-02
DAV: 2 -0.360260378108E+03 -0.58552E-04 -0.77123E-04 67407 0.834E-02 0.290E-02
DAV: 3 -0.360260373177E+03 0.49311E-05 -0.19327E-05 47373 0.181E-02
731 F= -.36026037E+03 E0= -.36026460E+03 d E =-.345436E-03
curvature: -1.85 expect dE=-0.231E-02 dE for cont linesearch -0.191E-07
trial: gam= 0.68967 g(F)= 0.125E-02 g(S)= 0.000E+00 ort = 0.106E-04 (trialstep = 0.319E+00)
search vector abs. value= 0.642E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360260554284E+03 -0.17618E-03 -0.60724E-02 57720 0.825E-01 0.553E-02
DAV: 2 -0.360260652140E+03 -0.97857E-04 -0.12913E-03 66741 0.108E-01 0.349E-02
DAV: 3 -0.360260643761E+03 0.83799E-05 -0.37499E-05 60765 0.224E-02
732 F= -.36026064E+03 E0= -.36026488E+03 d E =-.270584E-03
trial-energy change: -0.000271 1 .order -0.000270 -0.000399 -0.000141
step: 0.4926(harm= 0.4926) dis= 0.00186 next Energy= -360.260682 (dE=-0.309E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360260656454E+03 -0.43134E-05 -0.17895E-02 57762 0.448E-01 0.326E-02
DAV: 2 -0.360260682595E+03 -0.26141E-04 -0.35957E-04 67335 0.573E-02 0.204E-02
DAV: 3 -0.360260680121E+03 0.24740E-05 -0.10741E-05 38598 0.126E-02
733 F= -.36026068E+03 E0= -.36026491E+03 d E =-.306944E-03
curvature: -1.26 expect dE=-0.212E-02 dE for cont linesearch -0.282E-09
trial: gam= 1.33312 g(F)= 0.168E-02 g(S)= 0.000E+00 ort = 0.120E-05 (trialstep = 0.173E+00)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360260868235E+03 -0.18564E-03 -0.35466E-02 57720 0.630E-01 0.416E-02
DAV: 2 -0.360260927558E+03 -0.59323E-04 -0.74813E-04 66579 0.814E-02 0.265E-02
DAV: 3 -0.360260922943E+03 0.46153E-05 -0.16317E-05 44169 0.165E-02
734 F= -.36026092E+03 E0= -.36026515E+03 d E =-.242822E-03
trial-energy change: -0.000243 1 .order -0.000243 -0.000291 -0.000195
step: 0.5216(harm= 0.5216) dis= 0.00283 next Energy= -360.261119 (dE=-0.438E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360260885926E+03 0.41632E-04 -0.14326E-01 57720 0.127E+00 0.829E-02
DAV: 2 -0.360261123934E+03 -0.23801E-03 -0.30207E-03 66588 0.164E-01 0.531E-02
DAV: 3 -0.360261105650E+03 0.18284E-04 -0.75293E-05 71664 0.332E-02 0.301E-02
DAV: 4 -0.360261103179E+03 0.24706E-05 -0.32696E-05 56922 0.214E-02
735 F= -.36026110E+03 E0= -.36026533E+03 d E =-.423058E-03
curvature: -2.03 expect dE=-0.418E-02 dE for cont linesearch -0.514E-05
trial: gam= 1.25464 g(F)= 0.206E-02 g(S)= 0.000E+00 ort =-0.182E-03 (trialstep = 0.143E+00)
search vector abs. value= 0.222E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360261280941E+03 -0.17529E-03 -0.40932E-02 57735 0.676E-01 0.434E-02
DAV: 2 -0.360261348214E+03 -0.67274E-04 -0.81923E-04 66129 0.848E-02 0.270E-02
DAV: 3 -0.360261343831E+03 0.43830E-05 -0.16705E-05 45048 0.173E-02
736 F= -.36026134E+03 E0= -.36026557E+03 d E =-.240652E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000241 1 .order -0.000229 -0.000262 -0.000197
step: 0.5729(harm= 0.5788) dis= 0.00405 next Energy= -360.261632 (dE=-0.529E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360261032856E+03 0.31536E-03 -0.36574E-01 57720 0.202E+00 0.129E-01
DAV: 2 -0.360261615148E+03 -0.58229E-03 -0.72281E-03 66174 0.252E-01 0.809E-02
DAV: 3 -0.360261573736E+03 0.41412E-04 -0.16613E-04 70710 0.501E-02 0.434E-02
DAV: 4 -0.360261571536E+03 0.21994E-05 -0.64787E-05 66381 0.302E-02
737 F= -.36026157E+03 E0= -.36026580E+03 d E =-.468357E-03
curvature: -3.52 expect dE=-0.968E-02 dE for cont linesearch -0.621E-04
ZBRENT: interpolating
opt : 0.4384 next Energy= -360.261614 (dE=-0.510E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360261530917E+03 0.42819E-04 -0.35573E-02 57720 0.631E-01 0.379E-02
DAV: 2 -0.360261586333E+03 -0.55416E-04 -0.71650E-04 66075 0.794E-02 0.249E-02
DAV: 3 -0.360261580899E+03 0.54337E-05 -0.14693E-05 41946 0.155E-02
738 F= -.36026158E+03 E0= -.36026581E+03 d E =-.477720E-03
curvature: -2.38 expect dE=-0.409E-02 dE for cont linesearch -0.503E-05
trial: gam= 0.64132 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.216E-03 (trialstep = 0.202E+00)
search vector abs. value= 0.111E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360261789530E+03 -0.20320E-03 -0.45900E-02 57720 0.723E-01 0.442E-02
DAV: 2 -0.360261871005E+03 -0.81476E-04 -0.10116E-03 68523 0.952E-02 0.282E-02
DAV: 3 -0.360261863232E+03 0.77738E-05 -0.20549E-05 47733 0.187E-02
739 F= -.36026186E+03 E0= -.36026609E+03 d E =-.282333E-03
trial-energy change: -0.000282 1 .order -0.000286 -0.000375 -0.000196
step: 0.4228(harm= 0.4228) dis= 0.00201 next Energy= -360.261973 (dE=-0.392E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360261888137E+03 -0.17132E-04 -0.53482E-02 57720 0.779E-01 0.511E-02
DAV: 2 -0.360261974357E+03 -0.86220E-04 -0.10860E-03 69342 0.984E-02 0.319E-02
DAV: 3 -0.360261966261E+03 0.80957E-05 -0.23223E-05 50298 0.200E-02
740 F= -.36026197E+03 E0= -.36026620E+03 d E =-.385362E-03
curvature: -1.27 expect dE=-0.184E-02 dE for cont linesearch -0.726E-08
trial: gam= 0.97674 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.798E-05 (trialstep = 0.227E+00)
search vector abs. value= 0.121E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360262129823E+03 -0.15547E-03 -0.59705E-02 57720 0.824E-01 0.535E-02
DAV: 2 -0.360262228141E+03 -0.98318E-04 -0.12128E-03 66741 0.104E-01 0.348E-02
DAV: 3 -0.360262219670E+03 0.84706E-05 -0.26767E-05 53178 0.235E-02
741 F= -.36026222E+03 E0= -.36026645E+03 d E =-.253409E-03
trial-energy change: -0.000253 1 .order -0.000255 -0.000332 -0.000178
step: 0.4895(harm= 0.4895) dis= 0.00224 next Energy= -360.262324 (dE=-0.358E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360262192487E+03 0.35653E-04 -0.79885E-02 57720 0.954E-01 0.623E-02
DAV: 2 -0.360262322067E+03 -0.12958E-03 -0.16131E-03 66903 0.120E-01 0.405E-02
DAV: 3 -0.360262311106E+03 0.10961E-04 -0.36855E-05 60720 0.269E-02 0.231E-02
DAV: 4 -0.360262310644E+03 0.46178E-06 -0.27523E-05 50802 0.197E-02
742 F= -.36026231E+03 E0= -.36026654E+03 d E =-.344383E-03
curvature: -2.02 expect dE=-0.340E-02 dE for cont linesearch -0.493E-05
trial: gam= 1.12419 g(F)= 0.168E-02 g(S)= 0.000E+00 ort =-0.172E-03 (trialstep = 0.204E+00)
search vector abs. value= 0.166E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360262455526E+03 -0.14442E-03 -0.68075E-02 57720 0.876E-01 0.581E-02
DAV: 2 -0.360262569582E+03 -0.11406E-03 -0.14656E-03 67713 0.116E-01 0.359E-02
DAV: 3 -0.360262561476E+03 0.81059E-05 -0.35923E-05 59568 0.243E-02
743 F= -.36026256E+03 E0= -.36026679E+03 d E =-.250832E-03
trial-energy change: -0.000251 1 .order -0.000242 -0.000303 -0.000180
step: 0.5004(harm= 0.5004) dis= 0.00271 next Energy= -360.262683 (dE=-0.372E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360262450034E+03 0.11955E-03 -0.14251E-01 57720 0.127E+00 0.865E-02
DAV: 2 -0.360262672259E+03 -0.22222E-03 -0.29504E-03 67929 0.165E-01 0.531E-02
DAV: 3 -0.360262656623E+03 0.15636E-04 -0.82668E-05 70737 0.350E-02 0.304E-02
DAV: 4 -0.360262656629E+03 -0.63446E-08 -0.36437E-05 55401 0.229E-02
744 F= -.36026266E+03 E0= -.36026689E+03 d E =-.345985E-03
curvature: -2.79 expect dE=-0.530E-02 dE for cont linesearch -0.275E-04
ZBRENT: interpolating
opt : 0.4071 next Energy= -360.262675 (dE=-0.365E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360262642013E+03 0.14609E-04 -0.14052E-02 57732 0.399E-01 0.248E-02
DAV: 2 -0.360262663596E+03 -0.21582E-04 -0.29515E-04 67029 0.519E-02 0.159E-02
DAV: 3 -0.360262661484E+03 0.21113E-05 -0.75323E-06 31749 0.107E-02
745 F= -.36026266E+03 E0= -.36026689E+03 d E =-.350840E-03
curvature: -1.91 expect dE=-0.255E-02 dE for cont linesearch -0.144E-05
trial: gam= 0.61741 g(F)= 0.134E-02 g(S)= 0.000E+00 ort = 0.112E-03 (trialstep = 0.244E+00)
search vector abs. value= 0.779E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360262832609E+03 -0.16901E-03 -0.50624E-02 57720 0.755E-01 0.487E-02
DAV: 2 -0.360262925577E+03 -0.92968E-04 -0.11658E-03 68424 0.102E-01 0.303E-02
DAV: 3 -0.360262918001E+03 0.75754E-05 -0.26123E-05 47868 0.200E-02
746 F= -.36026292E+03 E0= -.36026715E+03 d E =-.256517E-03
trial-energy change: -0.000257 1 .order -0.000260 -0.000344 -0.000177
step: 0.5050(harm= 0.5050) dis= 0.00223 next Energy= -360.263016 (dE=-0.355E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360262912598E+03 0.12979E-04 -0.56437E-02 57720 0.798E-01 0.561E-02
DAV: 2 -0.360263006315E+03 -0.93717E-04 -0.12236E-03 68667 0.105E-01 0.341E-02
DAV: 3 -0.360262999003E+03 0.73121E-05 -0.33213E-05 57174 0.217E-02
747 F= -.36026300E+03 E0= -.36026723E+03 d E =-.337519E-03
curvature: -1.40 expect dE=-0.214E-02 dE for cont linesearch -0.399E-06
trial: gam= 1.29924 g(F)= 0.153E-02 g(S)= 0.000E+00 ort =-0.471E-04 (trialstep = 0.159E+00)
search vector abs. value= 0.146E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360263130951E+03 -0.12464E-03 -0.36615E-02 57720 0.646E-01 0.447E-02
DAV: 2 -0.360263191394E+03 -0.60443E-04 -0.77405E-04 68316 0.835E-02 0.286E-02
DAV: 3 -0.360263186383E+03 0.50108E-05 -0.18092E-05 47391 0.191E-02
748 F= -.36026319E+03 E0= -.36026742E+03 d E =-.187380E-03
trial-energy change: -0.000187 1 .order -0.000189 -0.000233 -0.000144
step: 0.4166(harm= 0.4166) dis= 0.00263 next Energy= -360.263305 (dE=-0.306E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360263136018E+03 0.55376E-04 -0.97087E-02 57720 0.105E+00 0.704E-02
DAV: 2 -0.360263300653E+03 -0.16464E-03 -0.20890E-03 68352 0.137E-01 0.456E-02
DAV: 3 -0.360263287331E+03 0.13322E-04 -0.52549E-05 68541 0.306E-02 0.272E-02
DAV: 4 -0.360263286656E+03 0.67564E-06 -0.33584E-05 58515 0.213E-02
749 F= -.36026329E+03 E0= -.36026751E+03 d E =-.287653E-03
curvature: -2.06 expect dE=-0.293E-02 dE for cont linesearch -0.809E-05
trial: gam= 0.85762 g(F)= 0.142E-02 g(S)= 0.000E+00 ort =-0.239E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360263419243E+03 -0.13191E-03 -0.53071E-02 57720 0.777E-01 0.501E-02
DAV: 2 -0.360263510776E+03 -0.91533E-04 -0.11302E-03 68658 0.999E-02 0.318E-02
DAV: 3 -0.360263503501E+03 0.72753E-05 -0.22952E-05 49947 0.225E-02
750 F= -.36026350E+03 E0= -.36026773E+03 d E =-.216845E-03
trial-energy change: -0.000217 1 .order -0.000206 -0.000255 -0.000156
step: 0.5425(harm= 0.5425) dis= 0.00292 next Energy= -360.263616 (dE=-0.329E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360263396526E+03 0.11425E-03 -0.13096E-01 57720 0.122E+00 0.800E-02
DAV: 2 -0.360263609048E+03 -0.21252E-03 -0.26919E-03 68766 0.154E-01 0.505E-02
DAV: 3 -0.360263592539E+03 0.16509E-04 -0.61477E-05 72663 0.338E-02 0.292E-02
DAV: 4 -0.360263592660E+03 -0.12115E-06 -0.33873E-05 58335 0.217E-02
751 F= -.36026359E+03 E0= -.36026782E+03 d E =-.306005E-03
curvature: -2.62 expect dE=-0.476E-02 dE for cont linesearch -0.269E-04
ZBRENT: interpolating
opt : 0.4368 next Energy= -360.263611 (dE=-0.324E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360263579502E+03 0.13037E-04 -0.13203E-02 57738 0.388E-01 0.233E-02
DAV: 2 -0.360263600498E+03 -0.20996E-04 -0.27436E-04 68505 0.493E-02 0.153E-02
DAV: 3 -0.360263598403E+03 0.20949E-05 -0.53260E-06 31545 0.101E-02
752 F= -.36026360E+03 E0= -.36026783E+03 d E =-.311748E-03
curvature: -1.79 expect dE=-0.220E-02 dE for cont linesearch -0.118E-05
trial: gam= 0.70553 g(F)= 0.123E-02 g(S)= 0.000E+00 ort = 0.882E-04 (trialstep = 0.256E+00)
search vector abs. value= 0.719E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360263743966E+03 -0.14347E-03 -0.51682E-02 57720 0.768E-01 0.486E-02
DAV: 2 -0.360263841353E+03 -0.97387E-04 -0.12049E-03 68640 0.103E-01 0.300E-02
DAV: 3 -0.360263833081E+03 0.82718E-05 -0.23567E-05 47859 0.201E-02
753 F= -.36026383E+03 E0= -.36026806E+03 d E =-.234678E-03
trial-energy change: -0.000235 1 .order -0.000239 -0.000331 -0.000148
step: 0.4620(harm= 0.4620) dis= 0.00192 next Energy= -360.263897 (dE=-0.299E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360263831741E+03 0.96121E-05 -0.32959E-02 57726 0.613E-01 0.425E-02
DAV: 2 -0.360263887214E+03 -0.55473E-04 -0.71151E-04 68730 0.790E-02 0.256E-02
DAV: 3 -0.360263882608E+03 0.46057E-05 -0.15901E-05 44934 0.162E-02
754 F= -.36026388E+03 E0= -.36026811E+03 d E =-.284205E-03
curvature: -1.28 expect dE=-0.168E-02 dE for cont linesearch -0.128E-06
trial: gam= 1.22048 g(F)= 0.131E-02 g(S)= 0.000E+00 ort =-0.268E-04 (trialstep = 0.179E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360263999655E+03 -0.11244E-03 -0.37685E-02 57720 0.655E-01 0.437E-02
DAV: 2 -0.360264060723E+03 -0.61068E-04 -0.77842E-04 66408 0.841E-02 0.278E-02
DAV: 3 -0.360264055853E+03 0.48702E-05 -0.18745E-05 48525 0.192E-02
755 F= -.36026406E+03 E0= -.36026829E+03 d E =-.173244E-03
trial-energy change: -0.000173 1 .order -0.000176 -0.000227 -0.000125
step: 0.3955(harm= 0.3955) dis= 0.00223 next Energy= -360.264134 (dE=-0.252E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264041911E+03 0.18812E-04 -0.55547E-02 57720 0.795E-01 0.535E-02
DAV: 2 -0.360264130538E+03 -0.88627E-04 -0.11471E-03 66597 0.103E-01 0.340E-02
DAV: 3 -0.360264123580E+03 0.69576E-05 -0.28949E-05 54030 0.234E-02
756 F= -.36026412E+03 E0= -.36026835E+03 d E =-.240972E-03
curvature: -1.86 expect dE=-0.172E-02 dE for cont linesearch -0.629E-07
trial: gam= 0.56751 g(F)= 0.924E-03 g(S)= 0.000E+00 ort =-0.201E-04 (trialstep = 0.222E+00)
search vector abs. value= 0.475E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264236651E+03 -0.10611E-03 -0.24168E-02 57732 0.522E-01 0.372E-02
DAV: 2 -0.360264273475E+03 -0.36825E-04 -0.51457E-04 67092 0.703E-02 0.230E-02
DAV: 3 -0.360264270769E+03 0.27066E-05 -0.16075E-05 44169 0.158E-02
757 F= -.36026427E+03 E0= -.36026850E+03 d E =-.147189E-03
trial-energy change: -0.000147 1 .order -0.000151 -0.000203 -0.000099
step: 0.4324(harm= 0.4324) dis= 0.00159 next Energy= -360.264321 (dE=-0.197E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264280357E+03 -0.68814E-05 -0.21747E-02 57720 0.495E-01 0.348E-02
DAV: 2 -0.360264314553E+03 -0.34196E-04 -0.46378E-04 68019 0.661E-02 0.217E-02
DAV: 3 -0.360264311915E+03 0.26383E-05 -0.12851E-05 42360 0.147E-02
758 F= -.36026431E+03 E0= -.36026854E+03 d E =-.188334E-03
curvature: -1.12 expect dE=-0.114E-02 dE for cont linesearch -0.343E-07
trial: gam= 1.08100 g(F)= 0.101E-02 g(S)= 0.000E+00 ort =-0.120E-04 (trialstep = 0.192E+00)
search vector abs. value= 0.654E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264414447E+03 -0.99894E-04 -0.26497E-02 57720 0.546E-01 0.373E-02
DAV: 2 -0.360264461483E+03 -0.47036E-04 -0.58844E-04 68451 0.716E-02 0.224E-02
DAV: 3 -0.360264458160E+03 0.33229E-05 -0.15083E-05 45195 0.144E-02
759 F= -.36026446E+03 E0= -.36026869E+03 d E =-.146245E-03
trial-energy change: -0.000146 1 .order -0.000148 -0.000192 -0.000105
step: 0.4212(harm= 0.4212) dis= 0.00176 next Energy= -360.264523 (dE=-0.211E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264451722E+03 0.97609E-05 -0.37859E-02 57720 0.652E-01 0.445E-02
DAV: 2 -0.360264518629E+03 -0.66907E-04 -0.82968E-04 68082 0.848E-02 0.269E-02
DAV: 3 -0.360264513649E+03 0.49798E-05 -0.20158E-05 47355 0.168E-02
760 F= -.36026451E+03 E0= -.36026874E+03 d E =-.201734E-03
curvature: -1.37 expect dE=-0.128E-02 dE for cont linesearch -0.990E-07
trial: gam= 0.86367 g(F)= 0.928E-03 g(S)= 0.000E+00 ort =-0.217E-04 (trialstep = 0.238E+00)
search vector abs. value= 0.577E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264610066E+03 -0.91438E-04 -0.33044E-02 57720 0.612E-01 0.410E-02
DAV: 2 -0.360264666759E+03 -0.56693E-04 -0.71032E-04 66372 0.785E-02 0.258E-02
DAV: 3 -0.360264662015E+03 0.47433E-05 -0.17219E-05 45177 0.177E-02
761 F= -.36026466E+03 E0= -.36026889E+03 d E =-.148366E-03
trial-energy change: -0.000148 1 .order -0.000148 -0.000216 -0.000080
step: 0.3777(harm= 0.3777) dis= 0.00124 next Energy= -360.264685 (dE=-0.172E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264667495E+03 -0.73663E-06 -0.11345E-02 57756 0.359E-01 0.250E-02
DAV: 2 -0.360264686219E+03 -0.18723E-04 -0.23371E-04 66696 0.451E-02 0.154E-02
DAV: 3 -0.360264684791E+03 0.14279E-05 -0.53277E-06 38112 0.101E-02
762 F= -.36026468E+03 E0= -.36026892E+03 d E =-.171142E-03
curvature: -1.20 expect dE=-0.821E-03 dE for cont linesearch -0.683E-10
trial: gam= 0.69231 g(F)= 0.685E-03 g(S)= 0.000E+00 ort =-0.573E-06 (trialstep = 0.266E+00)
search vector abs. value= 0.345E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264768770E+03 -0.82551E-04 -0.23969E-02 57726 0.525E-01 0.344E-02
DAV: 2 -0.360264813161E+03 -0.44391E-04 -0.54765E-04 66300 0.690E-02 0.227E-02
DAV: 3 -0.360264809158E+03 0.40036E-05 -0.12639E-05 42045 0.161E-02
763 F= -.36026481E+03 E0= -.36026904E+03 d E =-.124367E-03
trial-energy change: -0.000124 1 .order -0.000126 -0.000182 -0.000070
step: 0.4307(harm= 0.4307) dis= 0.00112 next Energy= -360.264832 (dE=-0.147E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264813196E+03 -0.35097E-07 -0.91187E-03 57756 0.323E-01 0.228E-02
DAV: 2 -0.360264828767E+03 -0.15571E-04 -0.19631E-04 66885 0.416E-02 0.148E-02
DAV: 3 -0.360264827441E+03 0.13262E-05 -0.45056E-06 36555 0.968E-03
764 F= -.36026483E+03 E0= -.36026906E+03 d E =-.142650E-03
curvature: -1.08 expect dE=-0.731E-03 dE for cont linesearch -0.529E-07
trial: gam= 0.98981 g(F)= 0.673E-03 g(S)= 0.000E+00 ort =-0.130E-04 (trialstep = 0.256E+00)
search vector abs. value= 0.403E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264891550E+03 -0.62783E-04 -0.27743E-02 57726 0.561E-01 0.373E-02
DAV: 2 -0.360264942024E+03 -0.50474E-04 -0.63431E-04 68613 0.743E-02 0.227E-02
DAV: 3 -0.360264938033E+03 0.39915E-05 -0.15370E-05 44466 0.148E-02
765 F= -.36026494E+03 E0= -.36026917E+03 d E =-.110592E-03
trial-energy change: -0.000111 1 .order -0.000113 -0.000169 -0.000056
step: 0.3832(harm= 0.3832) dis= 0.00133 next Energy= -360.264954 (dE=-0.127E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360264938230E+03 0.37944E-05 -0.67293E-03 57804 0.276E-01 0.202E-02
DAV: 2 -0.360264949249E+03 -0.11019E-04 -0.14274E-04 69612 0.352E-02 0.122E-02
DAV: 3 -0.360264948367E+03 0.88122E-06 -0.37570E-06 34962 0.747E-03
766 F= -.36026495E+03 E0= -.36026918E+03 d E =-.120926E-03
curvature: -1.17 expect dE=-0.698E-03 dE for cont linesearch -0.156E-06
trial: gam= 0.86065 g(F)= 0.598E-03 g(S)= 0.000E+00 ort =-0.232E-04 (trialstep = 0.281E+00)
search vector abs. value= 0.354E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265016893E+03 -0.67645E-04 -0.28534E-02 57726 0.566E-01 0.379E-02
DAV: 2 -0.360265065713E+03 -0.48820E-04 -0.61618E-04 66327 0.740E-02 0.233E-02
DAV: 3 -0.360265062079E+03 0.36340E-05 -0.14904E-05 44259 0.154E-02
767 F= -.36026506E+03 E0= -.36026929E+03 d E =-.113712E-03
trial-energy change: -0.000114 1 .order -0.000115 -0.000163 -0.000068
step: 0.4813(harm= 0.4813) dis= 0.00179 next Energy= -360.265087 (dE=-0.139E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265061439E+03 0.42744E-05 -0.14225E-02 57726 0.400E-01 0.285E-02
DAV: 2 -0.360265083972E+03 -0.22533E-04 -0.29385E-04 67416 0.514E-02 0.171E-02
DAV: 3 -0.360265082395E+03 0.15767E-05 -0.75498E-06 37971 0.110E-02
768 F= -.36026508E+03 E0= -.36026931E+03 d E =-.134028E-03
curvature: -1.47 expect dE=-0.103E-02 dE for cont linesearch -0.332E-07
trial: gam= 1.11162 g(F)= 0.697E-03 g(S)= 0.000E+00 ort =-0.892E-05 (trialstep = 0.225E+00)
search vector abs. value= 0.505E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265152679E+03 -0.68707E-04 -0.24889E-02 57726 0.532E-01 0.357E-02
DAV: 2 -0.360265197008E+03 -0.44329E-04 -0.55647E-04 66192 0.704E-02 0.234E-02
DAV: 3 -0.360265193373E+03 0.36353E-05 -0.11818E-05 42387 0.155E-02
769 F= -.36026519E+03 E0= -.36026942E+03 d E =-.110978E-03
trial-energy change: -0.000111 1 .order -0.000113 -0.000155 -0.000072
step: 0.4219(harm= 0.4219) dis= 0.00175 next Energy= -360.265227 (dE=-0.145E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265189452E+03 0.75562E-05 -0.18839E-02 57726 0.463E-01 0.322E-02
DAV: 2 -0.360265221036E+03 -0.31584E-04 -0.40962E-04 66471 0.611E-02 0.206E-02
DAV: 3 -0.360265218671E+03 0.23653E-05 -0.95827E-06 40650 0.135E-02
770 F= -.36026522E+03 E0= -.36026945E+03 d E =-.136276E-03
curvature: -1.55 expect dE=-0.119E-02 dE for cont linesearch -0.105E-06
trial: gam= 1.10490 g(F)= 0.764E-03 g(S)= 0.000E+00 ort =-0.185E-04 (trialstep = 0.194E+00)
search vector abs. value= 0.689E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265286499E+03 -0.65463E-04 -0.26630E-02 57726 0.549E-01 0.364E-02
DAV: 2 -0.360265331826E+03 -0.45327E-04 -0.56907E-04 68532 0.703E-02 0.220E-02
DAV: 3 -0.360265328676E+03 0.31505E-05 -0.11563E-05 41001 0.139E-02
771 F= -.36026533E+03 E0= -.36026956E+03 d E =-.110005E-03
trial-energy change: -0.000110 1 .order -0.000113 -0.000144 -0.000082
step: 0.4496(harm= 0.4496) dis= 0.00208 next Energy= -360.265386 (dE=-0.167E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265301374E+03 0.30452E-04 -0.46197E-02 57720 0.722E-01 0.473E-02
DAV: 2 -0.360265380486E+03 -0.79111E-04 -0.97685E-04 68514 0.916E-02 0.288E-02
DAV: 3 -0.360265374872E+03 0.56136E-05 -0.18339E-05 48192 0.179E-02
772 F= -.36026537E+03 E0= -.36026961E+03 d E =-.156201E-03
curvature: -2.08 expect dE=-0.155E-02 dE for cont linesearch -0.491E-07
trial: gam= 0.91355 g(F)= 0.743E-03 g(S)= 0.000E+00 ort =-0.127E-04 (trialstep = 0.245E+00)
search vector abs. value= 0.647E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265433086E+03 -0.52600E-04 -0.40207E-02 57720 0.676E-01 0.443E-02
DAV: 2 -0.360265501574E+03 -0.68488E-04 -0.85258E-04 68496 0.857E-02 0.271E-02
DAV: 3 -0.360265496473E+03 0.51012E-05 -0.17577E-05 46329 0.171E-02
773 F= -.36026550E+03 E0= -.36026973E+03 d E =-.121601E-03
trial-energy change: -0.000122 1 .order -0.000126 -0.000179 -0.000072
step: 0.4088(harm= 0.4088) dis= 0.00196 next Energy= -360.265524 (dE=-0.149E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265490311E+03 0.11263E-04 -0.17825E-02 57726 0.450E-01 0.302E-02
DAV: 2 -0.360265520091E+03 -0.29780E-04 -0.36888E-04 68784 0.563E-02 0.183E-02
DAV: 3 -0.360265517939E+03 0.21518E-05 -0.72580E-06 38346 0.112E-02
774 F= -.36026552E+03 E0= -.36026975E+03 d E =-.143067E-03
curvature: -1.81 expect dE=-0.147E-02 dE for cont linesearch -0.126E-07
trial: gam= 1.04511 g(F)= 0.812E-03 g(S)= 0.000E+00 ort =-0.672E-05 (trialstep = 0.229E+00)
search vector abs. value= 0.787E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265585000E+03 -0.64909E-04 -0.39697E-02 57720 0.673E-01 0.434E-02
DAV: 2 -0.360265654757E+03 -0.69757E-04 -0.85661E-04 67092 0.860E-02 0.285E-02
DAV: 3 -0.360265649168E+03 0.55894E-05 -0.17014E-05 48687 0.194E-02
775 F= -.36026565E+03 E0= -.36026988E+03 d E =-.131228E-03
trial-energy change: -0.000131 1 .order -0.000133 -0.000184 -0.000082
step: 0.4121(harm= 0.4121) dis= 0.00229 next Energy= -360.265684 (dE=-0.166E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265637229E+03 0.17528E-04 -0.25369E-02 57726 0.538E-01 0.366E-02
DAV: 2 -0.360265679007E+03 -0.41777E-04 -0.52929E-04 67236 0.683E-02 0.235E-02
DAV: 3 -0.360265675812E+03 0.31951E-05 -0.10689E-05 41874 0.154E-02
776 F= -.36026568E+03 E0= -.36026991E+03 d E =-.157872E-03
curvature: -2.01 expect dE=-0.163E-02 dE for cont linesearch -0.933E-07
trial: gam= 1.00325 g(F)= 0.811E-03 g(S)= 0.000E+00 ort =-0.191E-04 (trialstep = 0.240E+00)
search vector abs. value= 0.869E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265740929E+03 -0.61922E-04 -0.48985E-02 57720 0.744E-01 0.501E-02
DAV: 2 -0.360265819570E+03 -0.78641E-04 -0.10199E-03 67002 0.954E-02 0.302E-02
DAV: 3 -0.360265814719E+03 0.48514E-05 -0.24435E-05 52107 0.202E-02
777 F= -.36026581E+03 E0= -.36027005E+03 d E =-.138907E-03
trial-energy change: -0.000139 1 .order -0.000143 -0.000190 -0.000097
step: 0.4876(harm= 0.4876) dis= 0.00277 next Energy= -360.265869 (dE=-0.193E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265778308E+03 0.41262E-04 -0.51859E-02 57720 0.765E-01 0.527E-02
DAV: 2 -0.360265860140E+03 -0.81831E-04 -0.10645E-03 67011 0.974E-02 0.317E-02
DAV: 3 -0.360265855121E+03 0.50188E-05 -0.25217E-05 52626 0.207E-02
778 F= -.36026586E+03 E0= -.36027009E+03 d E =-.179309E-03
curvature: -2.67 expect dE=-0.249E-02 dE for cont linesearch -0.140E-06
trial: gam= 1.10914 g(F)= 0.933E-03 g(S)= 0.000E+00 ort =-0.213E-04 (trialstep = 0.217E+00)
search vector abs. value= 0.116E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265890449E+03 -0.30309E-04 -0.58345E-02 57720 0.811E-01 0.560E-02
DAV: 2 -0.360265991079E+03 -0.10063E-03 -0.12719E-03 67389 0.105E-01 0.330E-02
DAV: 3 -0.360265984521E+03 0.65586E-05 -0.32345E-05 57129 0.213E-02
779 F= -.36026598E+03 E0= -.36027022E+03 d E =-.129399E-03
trial-energy change: -0.000129 1 .order -0.000133 -0.000198 -0.000069
step: 0.3339(harm= 0.3339) dis= 0.00214 next Energy= -360.266007 (dE=-0.152E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360265975403E+03 0.15676E-04 -0.16561E-02 57726 0.432E-01 0.318E-02
DAV: 2 -0.360266001889E+03 -0.26486E-04 -0.34368E-04 67497 0.548E-02 0.186E-02
DAV: 3 -0.360266000174E+03 0.17143E-05 -0.89060E-06 38418 0.115E-02
780 F= -.36026600E+03 E0= -.36027024E+03 d E =-.145053E-03
curvature: -2.13 expect dE=-0.168E-02 dE for cont linesearch -0.123E-08
trial: gam= 0.76523 g(F)= 0.789E-03 g(S)= 0.000E+00 ort = 0.259E-05 (trialstep = 0.241E+00)
search vector abs. value= 0.757E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266070321E+03 -0.68432E-04 -0.44906E-02 57720 0.710E-01 0.470E-02
DAV: 2 -0.360266142237E+03 -0.71915E-04 -0.91597E-04 67587 0.900E-02 0.291E-02
DAV: 3 -0.360266136431E+03 0.58051E-05 -0.19759E-05 49182 0.197E-02
781 F= -.36026614E+03 E0= -.36027037E+03 d E =-.136257E-03
trial-energy change: -0.000136 1 .order -0.000140 -0.000190 -0.000089
step: 0.4506(harm= 0.4506) dis= 0.00231 next Energy= -360.266178 (dE=-0.178E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266120945E+03 0.21292E-04 -0.33869E-02 57726 0.617E-01 0.424E-02
DAV: 2 -0.360266172884E+03 -0.51940E-04 -0.67481E-04 67785 0.778E-02 0.258E-02
DAV: 3 -0.360266168938E+03 0.39462E-05 -0.15142E-05 45492 0.171E-02
782 F= -.36026617E+03 E0= -.36027040E+03 d E =-.168764E-03
curvature: -2.16 expect dE=-0.172E-02 dE for cont linesearch -0.522E-07
trial: gam= 1.04851 g(F)= 0.800E-03 g(S)= 0.000E+00 ort =-0.135E-04 (trialstep = 0.235E+00)
search vector abs. value= 0.909E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266219895E+03 -0.47011E-04 -0.50558E-02 57720 0.756E-01 0.505E-02
DAV: 2 -0.360266302340E+03 -0.82444E-04 -0.10361E-03 67623 0.956E-02 0.311E-02
DAV: 3 -0.360266296232E+03 0.61071E-05 -0.21995E-05 50820 0.213E-02
783 F= -.36026630E+03 E0= -.36027053E+03 d E =-.127294E-03
trial-energy change: -0.000127 1 .order -0.000131 -0.000185 -0.000077
step: 0.4051(harm= 0.4051) dis= 0.00225 next Energy= -360.266328 (dE=-0.159E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266281597E+03 0.20743E-04 -0.26121E-02 57726 0.543E-01 0.377E-02
DAV: 2 -0.360266322495E+03 -0.40898E-04 -0.52170E-04 68073 0.681E-02 0.230E-02
DAV: 3 -0.360266319593E+03 0.29018E-05 -0.10755E-05 40866 0.153E-02
784 F= -.36026632E+03 E0= -.36027056E+03 d E =-.150655E-03
curvature: -2.35 expect dE=-0.173E-02 dE for cont linesearch -0.164E-07
trial: gam= 0.86063 g(F)= 0.738E-03 g(S)= 0.000E+00 ort =-0.797E-05 (trialstep = 0.269E+00)
search vector abs. value= 0.746E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266339675E+03 -0.17180E-04 -0.56651E-02 57720 0.802E-01 0.535E-02
DAV: 2 -0.360266439500E+03 -0.99825E-04 -0.12428E-03 68415 0.104E-01 0.321E-02
DAV: 3 -0.360266432279E+03 0.72212E-05 -0.25978E-05 51171 0.202E-02
785 F= -.36026643E+03 E0= -.36027067E+03 d E =-.112686E-03
trial-energy change: -0.000113 1 .order -0.000117 -0.000197 -0.000038
step: 0.3338(harm= 0.3338) dis= 0.00166 next Energy= -360.266442 (dE=-0.122E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266429548E+03 0.99521E-05 -0.30977E-03 58023 0.187E-01 0.150E-02
DAV: 2 -0.360266433796E+03 -0.42484E-05 -0.57765E-05 62565 0.227E-02
786 F= -.36026643E+03 E0= -.36027067E+03 d E =-.114204E-03
curvature: -1.70 expect dE=-0.100E-02 dE for cont linesearch -0.977E-06
trial: gam= 0.81947 g(F)= 0.587E-03 g(S)= 0.000E+00 ort =-0.654E-04 (trialstep = 0.282E+00)
search vector abs. value= 0.549E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266481841E+03 -0.52293E-04 -0.42633E-02 57720 0.692E-01 0.484E-02
DAV: 2 -0.360266550468E+03 -0.68627E-04 -0.89455E-04 67182 0.889E-02 0.295E-02
DAV: 3 -0.360266545095E+03 0.53727E-05 -0.20315E-05 47109 0.193E-02
787 F= -.36026655E+03 E0= -.36027078E+03 d E =-.111299E-03
trial-energy change: -0.000111 1 .order -0.000110 -0.000151 -0.000070
step: 0.5273(harm= 0.5273) dis= 0.00225 next Energy= -360.266574 (dE=-0.141E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266523445E+03 0.27023E-04 -0.31742E-02 57726 0.598E-01 0.418E-02
DAV: 2 -0.360266572913E+03 -0.49468E-04 -0.64527E-04 67641 0.760E-02 0.247E-02
DAV: 3 -0.360266569713E+03 0.31999E-05 -0.14800E-05 42429 0.162E-02
788 F= -.36026657E+03 E0= -.36027081E+03 d E =-.135917E-03
curvature: -2.71 expect dE=-0.217E-02 dE for cont linesearch -0.194E-06
trial: gam= 1.28704 g(F)= 0.800E-03 g(S)= 0.000E+00 ort =-0.198E-04 (trialstep = 0.185E+00)
search vector abs. value= 0.984E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266622468E+03 -0.49555E-04 -0.31841E-02 57726 0.600E-01 0.419E-02
DAV: 2 -0.360266675770E+03 -0.53302E-04 -0.69540E-04 66183 0.787E-02 0.261E-02
DAV: 3 -0.360266671677E+03 0.40930E-05 -0.15749E-05 45267 0.178E-02
789 F= -.36026667E+03 E0= -.36027091E+03 d E =-.101964E-03
trial-energy change: -0.000102 1 .order -0.000106 -0.000143 -0.000068
step: 0.3525(harm= 0.3525) dis= 0.00196 next Energy= -360.266706 (dE=-0.136E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266655896E+03 0.19874E-04 -0.26147E-02 57726 0.544E-01 0.386E-02
DAV: 2 -0.360266698292E+03 -0.42396E-04 -0.56368E-04 66624 0.714E-02 0.239E-02
DAV: 3 -0.360266695175E+03 0.31170E-05 -0.12961E-05 43116 0.160E-02
790 F= -.36026670E+03 E0= -.36027093E+03 d E =-.125462E-03
curvature: -2.24 expect dE=-0.169E-02 dE for cont linesearch -0.868E-07
trial: gam= 0.91946 g(F)= 0.755E-03 g(S)= 0.000E+00 ort =-0.195E-04 (trialstep = 0.218E+00)
search vector abs. value= 0.904E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266751381E+03 -0.53089E-04 -0.42281E-02 57726 0.688E-01 0.474E-02
DAV: 2 -0.360266817805E+03 -0.66424E-04 -0.86562E-04 67002 0.879E-02 0.278E-02
DAV: 3 -0.360266813463E+03 0.43420E-05 -0.20688E-05 47922 0.185E-02
791 F= -.36026681E+03 E0= -.36027105E+03 d E =-.118288E-03
trial-energy change: -0.000118 1 .order -0.000122 -0.000161 -0.000084
step: 0.4552(harm= 0.4552) dis= 0.00225 next Energy= -360.266863 (dE=-0.168E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266779744E+03 0.38061E-04 -0.49671E-02 57720 0.746E-01 0.516E-02
DAV: 2 -0.360266857597E+03 -0.77853E-04 -0.10050E-03 66660 0.942E-02 0.303E-02
DAV: 3 -0.360266852525E+03 0.50714E-05 -0.23059E-05 50466 0.198E-02
792 F= -.36026685E+03 E0= -.36027109E+03 d E =-.157350E-03
curvature: -2.79 expect dE=-0.203E-02 dE for cont linesearch -0.791E-07
trial: gam= 0.92127 g(F)= 0.726E-03 g(S)= 0.000E+00 ort =-0.160E-04 (trialstep = 0.266E+00)
search vector abs. value= 0.837E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266869070E+03 -0.11474E-04 -0.60876E-02 57720 0.829E-01 0.568E-02
DAV: 2 -0.360266975519E+03 -0.10645E-03 -0.13160E-03 67722 0.107E-01 0.335E-02
DAV: 3 -0.360266968025E+03 0.74944E-05 -0.28763E-05 55158 0.210E-02
793 F= -.36026697E+03 E0= -.36027121E+03 d E =-.115499E-03
trial-energy change: -0.000115 1 .order -0.000119 -0.000189 -0.000049
step: 0.3589(harm= 0.3589) dis= 0.00158 next Energy= -360.266980 (dE=-0.128E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360266962876E+03 0.12643E-04 -0.73051E-03 57810 0.287E-01 0.219E-02
DAV: 2 -0.360266974221E+03 -0.11345E-04 -0.14527E-04 68028 0.355E-02 0.126E-02
DAV: 3 -0.360266973554E+03 0.66718E-06 -0.35768E-06 34278 0.747E-03
794 F= -.36026697E+03 E0= -.36027121E+03 d E =-.121029E-03
curvature: -2.11 expect dE=-0.154E-02 dE for cont linesearch -0.120E-06
trial: gam= 0.97800 g(F)= 0.729E-03 g(S)= 0.000E+00 ort =-0.218E-04 (trialstep = 0.274E+00)
search vector abs. value= 0.869E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267002579E+03 -0.28358E-04 -0.61891E-02 57720 0.837E-01 0.553E-02
DAV: 2 -0.360267105213E+03 -0.10263E-03 -0.12874E-03 65535 0.107E-01 0.346E-02
DAV: 3 -0.360267096901E+03 0.83118E-05 -0.28460E-05 55671 0.241E-02
795 F= -.36026710E+03 E0= -.36027134E+03 d E =-.123347E-03
trial-energy change: -0.000123 1 .order -0.000125 -0.000194 -0.000057
step: 0.3865(harm= 0.3865) dis= 0.00171 next Energy= -360.267110 (dE=-0.137E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267091484E+03 0.13729E-04 -0.10229E-02 57732 0.340E-01 0.257E-02
DAV: 2 -0.360267105930E+03 -0.14446E-04 -0.19746E-04 67947 0.428E-02 0.153E-02
DAV: 3 -0.360267104962E+03 0.96842E-06 -0.48589E-06 37116 0.994E-03
796 F= -.36026710E+03 E0= -.36027135E+03 d E =-.131408E-03
curvature: -2.37 expect dE=-0.153E-02 dE for cont linesearch -0.204E-07
trial: gam= 0.84377 g(F)= 0.644E-03 g(S)= 0.000E+00 ort =-0.865E-05 (trialstep = 0.296E+00)
search vector abs. value= 0.682E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267140016E+03 -0.34086E-04 -0.54552E-02 57720 0.787E-01 0.529E-02
DAV: 2 -0.360267229511E+03 -0.89494E-04 -0.11440E-03 65895 0.101E-01 0.332E-02
DAV: 3 -0.360267222098E+03 0.74121E-05 -0.25301E-05 53961 0.229E-02
797 F= -.36026722E+03 E0= -.36027146E+03 d E =-.117137E-03
trial-energy change: -0.000117 1 .order -0.000121 -0.000189 -0.000054
step: 0.4149(harm= 0.4149) dis= 0.00171 next Energy= -360.267237 (dE=-0.132E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267217694E+03 0.11817E-04 -0.85059E-03 57756 0.311E-01 0.237E-02
DAV: 2 -0.360267229426E+03 -0.11733E-04 -0.16530E-04 67929 0.396E-02 0.141E-02
DAV: 3 -0.360267228725E+03 0.70160E-06 -0.43969E-06 36825 0.910E-03
798 F= -.36026723E+03 E0= -.36027147E+03 d E =-.123763E-03
curvature: -2.22 expect dE=-0.147E-02 dE for cont linesearch -0.634E-07
trial: gam= 1.02581 g(F)= 0.662E-03 g(S)= 0.000E+00 ort =-0.139E-04 (trialstep = 0.279E+00)
search vector abs. value= 0.781E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267233481E+03 -0.40550E-05 -0.59313E-02 57720 0.820E-01 0.558E-02
DAV: 2 -0.360267336962E+03 -0.10348E-03 -0.13118E-03 68316 0.107E-01 0.329E-02
DAV: 3 -0.360267329353E+03 0.76091E-05 -0.29453E-05 55212 0.212E-02
799 F= -.36026733E+03 E0= -.36027157E+03 d E =-.100628E-03
trial-energy change: -0.000101 1 .order -0.000106 -0.000181 -0.000031
step: 0.3378(harm= 0.3378) dis= 0.00149 next Energy= -360.267338 (dE=-0.109E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267327102E+03 0.98594E-05 -0.24441E-03 58173 0.167E-01 0.144E-02
DAV: 2 -0.360267330015E+03 -0.29125E-05 -0.43637E-05 55104 0.203E-02
800 F= -.36026733E+03 E0= -.36027157E+03 d E =-.101290E-03
curvature: -2.04 expect dE=-0.115E-02 dE for cont linesearch -0.791E-06
trial: gam= 0.82580 g(F)= 0.564E-03 g(S)= 0.000E+00 ort =-0.551E-04 (trialstep = 0.291E+00)
search vector abs. value= 0.580E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267367275E+03 -0.40173E-04 -0.44988E-02 57720 0.712E-01 0.507E-02
DAV: 2 -0.360267438751E+03 -0.71475E-04 -0.94492E-04 67884 0.918E-02 0.306E-02
DAV: 3 -0.360267432798E+03 0.59525E-05 -0.22318E-05 50313 0.200E-02
801 F= -.36026743E+03 E0= -.36027167E+03 d E =-.102783E-03
trial-energy change: -0.000103 1 .order -0.000102 -0.000151 -0.000054
step: 0.4519(harm= 0.4519) dis= 0.00163 next Energy= -360.267447 (dE=-0.117E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267424900E+03 0.13851E-04 -0.13408E-02 57726 0.389E-01 0.293E-02
DAV: 2 -0.360267444362E+03 -0.19462E-04 -0.26685E-04 68244 0.495E-02 0.169E-02
DAV: 3 -0.360267443105E+03 0.12567E-05 -0.70259E-06 36828 0.109E-02
802 F= -.36026744E+03 E0= -.36027168E+03 d E =-.113090E-03
curvature: -2.53 expect dE=-0.165E-02 dE for cont linesearch -0.227E-06
trial: gam= 1.14543 g(F)= 0.655E-03 g(S)= 0.000E+00 ort =-0.228E-04 (trialstep = 0.228E+00)
search vector abs. value= 0.821E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267481291E+03 -0.36929E-04 -0.37184E-02 57720 0.648E-01 0.450E-02
DAV: 2 -0.360267542735E+03 -0.61445E-04 -0.79352E-04 65715 0.842E-02 0.290E-02
DAV: 3 -0.360267537223E+03 0.55122E-05 -0.19036E-05 47868 0.198E-02
803 F= -.36026754E+03 E0= -.36027178E+03 d E =-.941182E-04
trial-energy change: -0.000094 1 .order -0.000097 -0.000143 -0.000050
step: 0.3504(harm= 0.3504) dis= 0.00146 next Energy= -360.267553 (dE=-0.110E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267532824E+03 0.99110E-05 -0.10451E-02 57732 0.344E-01 0.262E-02
DAV: 2 -0.360267548215E+03 -0.15391E-04 -0.21348E-04 66597 0.447E-02 0.163E-02
DAV: 3 -0.360267546953E+03 0.12618E-05 -0.55334E-06 35481 0.107E-02
804 F= -.36026755E+03 E0= -.36027179E+03 d E =-.103848E-03
curvature: -2.29 expect dE=-0.136E-02 dE for cont linesearch -0.252E-07
trial: gam= 0.84575 g(F)= 0.594E-03 g(S)= 0.000E+00 ort =-0.951E-05 (trialstep = 0.253E+00)
search vector abs. value= 0.645E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267588295E+03 -0.40080E-04 -0.37788E-02 57720 0.653E-01 0.450E-02
DAV: 2 -0.360267648629E+03 -0.60334E-04 -0.78039E-04 68334 0.835E-02 0.269E-02
DAV: 3 -0.360267643645E+03 0.49834E-05 -0.17283E-05 46041 0.176E-02
805 F= -.36026764E+03 E0= -.36027189E+03 d E =-.966923E-04
trial-energy change: -0.000097 1 .order -0.000100 -0.000148 -0.000052
step: 0.3881(harm= 0.3881) dis= 0.00148 next Energy= -360.267661 (dE=-0.114E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267639538E+03 0.90907E-05 -0.10637E-02 57732 0.347E-01 0.256E-02
DAV: 2 -0.360267655143E+03 -0.15604E-04 -0.20755E-04 68775 0.433E-02 0.150E-02
DAV: 3 -0.360267654000E+03 0.11429E-05 -0.47955E-06 36897 0.940E-03
806 F= -.36026765E+03 E0= -.36027190E+03 d E =-.107046E-03
curvature: -2.14 expect dE=-0.117E-02 dE for cont linesearch -0.867E-07
trial: gam= 0.94141 g(F)= 0.549E-03 g(S)= 0.000E+00 ort =-0.162E-04 (trialstep = 0.280E+00)
search vector abs. value= 0.623E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267679461E+03 -0.24319E-04 -0.45835E-02 57720 0.721E-01 0.489E-02
DAV: 2 -0.360267757328E+03 -0.77866E-04 -0.97782E-04 68847 0.924E-02 0.291E-02
DAV: 3 -0.360267751144E+03 0.61838E-05 -0.19686E-05 47913 0.184E-02
807 F= -.36026775E+03 E0= -.36027199E+03 d E =-.971444E-04
trial-energy change: -0.000097 1 .order -0.000102 -0.000149 -0.000055
step: 0.4431(harm= 0.4431) dis= 0.00171 next Energy= -360.267772 (dE=-0.118E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267737973E+03 0.19355E-04 -0.15317E-02 57726 0.417E-01 0.302E-02
DAV: 2 -0.360267762109E+03 -0.24136E-04 -0.30951E-04 69153 0.520E-02 0.176E-02
DAV: 3 -0.360267760387E+03 0.17223E-05 -0.65274E-06 37992 0.105E-02
808 F= -.36026776E+03 E0= -.36027200E+03 d E =-.106387E-03
curvature: -2.59 expect dE=-0.191E-02 dE for cont linesearch -0.245E-06
trial: gam= 1.31149 g(F)= 0.736E-03 g(S)= 0.000E+00 ort =-0.243E-04 (trialstep = 0.171E+00)
search vector abs. value= 0.114E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267809664E+03 -0.47555E-04 -0.28346E-02 57720 0.566E-01 0.385E-02
DAV: 2 -0.360267853365E+03 -0.43702E-04 -0.56628E-04 67029 0.709E-02 0.245E-02
DAV: 3 -0.360267849204E+03 0.41616E-05 -0.11271E-05 41874 0.167E-02
809 F= -.36026785E+03 E0= -.36027209E+03 d E =-.888173E-04
trial-energy change: -0.000089 1 .order -0.000091 -0.000120 -0.000063
step: 0.3558(harm= 0.3558) dis= 0.00179 next Energy= -360.267886 (dE=-0.125E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267831194E+03 0.22171E-04 -0.33042E-02 57720 0.611E-01 0.425E-02
DAV: 2 -0.360267880554E+03 -0.49360E-04 -0.65500E-04 67425 0.769E-02 0.267E-02
DAV: 3 -0.360267876057E+03 0.44968E-05 -0.13515E-05 43662 0.178E-02
810 F= -.36026788E+03 E0= -.36027212E+03 d E =-.115671E-03
curvature: -2.88 expect dE=-0.181E-02 dE for cont linesearch -0.252E-07
trial: gam= 0.77456 g(F)= 0.629E-03 g(S)= 0.000E+00 ort =-0.998E-05 (trialstep = 0.208E+00)
search vector abs. value= 0.745E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267931183E+03 -0.50629E-04 -0.27341E-02 57720 0.555E-01 0.391E-02
DAV: 2 -0.360267971951E+03 -0.40768E-04 -0.54905E-04 66219 0.710E-02 0.247E-02
DAV: 3 -0.360267968308E+03 0.36429E-05 -0.13735E-05 44079 0.167E-02
811 F= -.36026797E+03 E0= -.36027221E+03 d E =-.922506E-04
trial-energy change: -0.000092 1 .order -0.000096 -0.000129 -0.000064
step: 0.4093(harm= 0.4093) dis= 0.00153 next Energy= -360.268003 (dE=-0.127E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360267958207E+03 0.13744E-04 -0.25611E-02 57720 0.537E-01 0.380E-02
DAV: 2 -0.360267996472E+03 -0.38265E-04 -0.50976E-04 66624 0.681E-02 0.241E-02
DAV: 3 -0.360267993010E+03 0.34617E-05 -0.11760E-05 41991 0.158E-02
812 F= -.36026799E+03 E0= -.36027224E+03 d E =-.116952E-03
curvature: -2.45 expect dE=-0.175E-02 dE for cont linesearch -0.184E-07
trial: gam= 1.11009 g(F)= 0.714E-03 g(S)= 0.000E+00 ort =-0.748E-05 (trialstep = 0.187E+00)
search vector abs. value= 0.988E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360268038002E+03 -0.41530E-04 -0.32365E-02 57720 0.603E-01 0.426E-02
DAV: 2 -0.360268090331E+03 -0.52329E-04 -0.68423E-04 68802 0.778E-02 0.249E-02
DAV: 3 -0.360268086145E+03 0.41862E-05 -0.16760E-05 43557 0.157E-02
813 F= -.36026809E+03 E0= -.36027233E+03 d E =-.931346E-04
trial-energy change: -0.000093 1 .order -0.000097 -0.000132 -0.000062
step: 0.3542(harm= 0.3542) dis= 0.00157 next Energy= -360.268118 (dE=-0.125E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360268067594E+03 0.22736E-04 -0.25586E-02 57720 0.536E-01 0.383E-02
DAV: 2 -0.360268108171E+03 -0.40576E-04 -0.52745E-04 68676 0.680E-02 0.225E-02
DAV: 3 -0.360268104839E+03 0.33316E-05 -0.12005E-05 40398 0.137E-02
814 F= -.36026810E+03 E0= -.36027235E+03 d E =-.111829E-03
curvature: -2.48 expect dE=-0.158E-02 dE for cont linesearch -0.451E-06
trial: gam= 0.90519 g(F)= 0.639E-03 g(S)= 0.000E+00 ort =-0.424E-04 (trialstep = 0.221E+00)
search vector abs. value= 0.866E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360268146293E+03 -0.38122E-04 -0.37309E-02 57720 0.646E-01 0.448E-02
DAV: 2 -0.360268203234E+03 -0.56941E-04 -0.74772E-04 68325 0.813E-02 0.268E-02
DAV: 3 -0.360268198640E+03 0.45948E-05 -0.16022E-05 43800 0.172E-02
815 F= -.36026820E+03 E0= -.36027244E+03 d E =-.938003E-04
trial-energy change: -0.000094 1 .order -0.000098 -0.000133 -0.000064
step: 0.4278(harm= 0.4278) dis= 0.00192 next Energy= -360.268233 (dE=-0.128E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360268176465E+03 0.26770E-04 -0.32786E-02 57720 0.606E-01 0.428E-02
DAV: 2 -0.360268225551E+03 -0.49087E-04 -0.65068E-04 68478 0.761E-02 0.254E-02
DAV: 3 -0.360268221728E+03 0.38240E-05 -0.14277E-05 42621 0.161E-02
816 F= -.36026822E+03 E0= -.36027246E+03 d E =-.116888E-03
curvature: -3.08 expect dE=-0.251E-02 dE for cont linesearch -0.339E-07
trial: gam= 1.13953 g(F)= 0.816E-03 g(S)= 0.000E+00 ort =-0.976E-05 (trialstep = 0.188E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360268272644E+03 -0.47092E-04 -0.35834E-02 57720 0.635E-01 0.443E-02
DAV: 2 -0.360268329021E+03 -0.56377E-04 -0.73483E-04 66228 0.810E-02 0.292E-02
DAV: 3 -0.360268323502E+03 0.55185E-05 -0.16925E-05 44970 0.194E-02
817 F= -.36026832E+03 E0= -.36027257E+03 d E =-.101775E-03
trial-energy change: -0.000102 1 .order -0.000106 -0.000152 -0.000060
step: 0.3124(harm= 0.3124) dis= 0.00157 next Energy= -360.268347 (dE=-0.126E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360268317640E+03 0.11381E-04 -0.15348E-02 57720 0.416E-01 0.303E-02
DAV: 2 -0.360268340279E+03 -0.22640E-04 -0.30768E-04 66426 0.534E-02 0.195E-02
DAV: 3 -0.360268338246E+03 0.20337E-05 -0.73199E-06 37758 0.127E-02
818 F= -.36026834E+03 E0= -.36027258E+03 d E =-.116518E-03
curvature: -2.34 expect dE=-0.140E-02 dE for cont linesearch -0.232E-07
trial: gam= 0.71300 g(F)= 0.598E-03 g(S)= 0.000E+00 ort =-0.109E-04 (trialstep = 0.213E+00)
search vector abs. value= 0.670E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360268388191E+03 -0.47911E-04 -0.27522E-02 57720 0.557E-01 0.392E-02
DAV: 2 -0.360268430517E+03 -0.42326E-04 -0.56726E-04 68640 0.720E-02 0.234E-02