running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | 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 !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.600342912794E+04 0.60034E+04 -0.27411E+05 1408 0.163E+03 DAV: 2 0.265904233192E+03 -0.57375E+04 -0.55411E+04 1920 0.356E+02 DAV: 3 -0.720609658760E+03 -0.98651E+03 -0.98275E+03 1728 0.149E+02 DAV: 4 -0.747433384050E+03 -0.26824E+02 -0.26738E+02 1792 0.280E+01 DAV: 5 -0.748607266243E+03 -0.11739E+01 -0.11733E+01 2304 0.424E+00 0.127E+02 DAV: 6 -0.658048696606E+03 0.90559E+02 -0.38552E+02 1696 0.301E+01 0.786E+01 DAV: 7 -0.651240252847E+03 0.68084E+01 -0.26609E+01 1792 0.933E+00 0.126E+01 DAV: 8 -0.649183190605E+03 0.20571E+01 -0.28450E+00 1696 0.350E+00 0.450E+00 DAV: 9 -0.650175516185E+03 -0.99233E+00 -0.23575E+01 1696 0.210E+00 0.124E+01 DAV: 10 -0.649246265797E+03 0.92925E+00 -0.17388E+00 1824 0.106E+00 0.995E+00 DAV: 11 -0.649060449172E+03 0.18582E+00 -0.31640E+00 1920 0.708E-01 0.119E+01 DAV: 12 -0.648732138120E+03 0.32831E+00 -0.67655E-01 1792 0.638E-01 0.936E+00 DAV: 13 -0.648642007165E+03 0.90131E-01 -0.45009E+00 1920 0.919E-01 0.120E+01 DAV: 14 -0.648814481883E+03 -0.17247E+00 -0.90546E+00 1856 0.147E+00 0.295E+00 DAV: 15 -0.648623816378E+03 0.19067E+00 -0.19332E-01 1760 0.932E-01 0.278E+00 DAV: 16 -0.648512944501E+03 0.11087E+00 -0.10710E+00 1792 0.810E-01 0.698E+00 DAV: 17 -0.648440776693E+03 0.72168E-01 -0.89866E-02 1568 0.324E-01 0.484E+00 DAV: 18 -0.648418834231E+03 0.21942E-01 -0.79356E-02 1856 0.152E-01 0.417E+00 DAV: 19 -0.648370414774E+03 0.48419E-01 -0.17264E-01 1888 0.373E-01 0.322E+00 DAV: 20 -0.648351710991E+03 0.18704E-01 -0.16488E-01 1760 0.233E-01 0.164E+00 DAV: 21 -0.648379487031E+03 -0.27776E-01 -0.36247E-01 1728 0.302E-01 0.279E+00 DAV: 22 -0.648370025370E+03 0.94617E-02 -0.13691E-01 1568 0.217E-01 0.156E+00 DAV: 23 -0.648368527558E+03 0.14978E-02 -0.37271E-02 1728 0.195E-01 0.100E+00 DAV: 24 -0.648378152641E+03 -0.96251E-02 -0.13863E-02 1696 0.168E-01 0.973E-01 DAV: 25 -0.648381081929E+03 -0.29293E-02 -0.16595E-02 1600 0.151E-01 0.105E+00 DAV: 26 -0.648385040194E+03 -0.39583E-02 -0.47135E-02 1792 0.142E-01 0.104E+00 DAV: 27 -0.648381002892E+03 0.40373E-02 -0.12244E-02 1536 0.836E-02 0.222E-01 DAV: 28 -0.648383490838E+03 -0.24879E-02 -0.26756E-03 1408 0.497E-02 0.551E-01 DAV: 29 -0.648383525060E+03 -0.34222E-04 -0.26540E-03 1408 0.626E-02 0.166E-01 DAV: 30 -0.648384235857E+03 -0.71080E-03 -0.64478E-04 1312 0.312E-02 0.199E-01 DAV: 31 -0.648385283200E+03 -0.10473E-02 -0.37607E-03 1088 0.310E-02 0.419E-01 DAV: 32 -0.648385175188E+03 0.10801E-03 -0.23104E-03 1120 0.358E-02 0.143E-01 DAV: 33 -0.648385510372E+03 -0.33518E-03 -0.15665E-04 1088 0.162E-02 0.143E-01 DAV: 34 -0.648385889488E+03 -0.37912E-03 -0.29628E-04 1056 0.140E-02 0.366E-02 DAV: 35 -0.648386232539E+03 -0.34305E-03 -0.11864E-04 1088 0.928E-03 0.674E-02 DAV: 36 -0.648386404596E+03 -0.17206E-03 -0.69876E-05 1088 0.591E-03 0.195E-02 DAV: 37 -0.648386781646E+03 -0.37705E-03 -0.41902E-05 1056 0.551E-03 0.711E-02 DAV: 38 -0.648386866951E+03 -0.85305E-04 -0.16343E-05 1088 0.431E-03 1 F= -.65800398E+03 E0= -.65795294E+03 d E =-.658004E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.168E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.168E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.626742354489E+03 0.21644E+02 -0.24031E+03 1504 0.879E+01 0.127E+02 DAV: 2 -0.636419185673E+03 -0.96768E+01 -0.12978E+02 1696 0.174E+01 0.290E+01 DAV: 3 -0.634523727276E+03 0.18955E+01 -0.40588E+00 1728 0.447E+00 0.239E+01 DAV: 4 -0.633474297155E+03 0.10494E+01 -0.24499E+00 1664 0.375E+00 0.623E+00 DAV: 5 -0.633488246534E+03 -0.13949E-01 -0.76269E-01 1696 0.161E+00 0.171E+00 DAV: 6 -0.633480507299E+03 0.77392E-02 -0.59510E-02 1728 0.473E-01 0.890E-01 DAV: 7 -0.633485800694E+03 -0.52934E-02 -0.25510E-02 1536 0.309E-01 0.417E-01 DAV: 8 -0.633493162012E+03 -0.73613E-02 -0.80265E-03 1632 0.201E-01 0.164E-01 DAV: 9 -0.633498700974E+03 -0.55390E-02 -0.43570E-03 1728 0.134E-01 0.151E-01 DAV: 10 -0.633501208528E+03 -0.25076E-02 -0.55711E-04 1536 0.477E-02 0.139E-01 DAV: 11 -0.633506762852E+03 -0.55543E-02 -0.12980E-03 1504 0.626E-02 0.418E-02 DAV: 12 -0.633510410217E+03 -0.36474E-02 -0.10082E-03 1536 0.569E-02 0.431E-02 DAV: 13 -0.633512209153E+03 -0.17989E-02 -0.32633E-04 1408 0.292E-02 0.237E-02 DAV: 14 -0.633513030963E+03 -0.82181E-03 -0.55273E-05 1088 0.103E-02 0.154E-02 DAV: 15 -0.633514067551E+03 -0.10366E-02 -0.13840E-04 1248 0.114E-02 0.734E-03 DAV: 16 -0.633514420022E+03 -0.35247E-03 -0.23015E-05 1088 0.708E-03 0.680E-03 DAV: 17 -0.633514642484E+03 -0.22246E-03 -0.13871E-05 1088 0.489E-03 0.494E-03 DAV: 18 -0.633514787893E+03 -0.14541E-03 -0.71374E-06 1056 0.390E-03 0.235E-03 DAV: 19 -0.633514870173E+03 -0.82281E-04 -0.55605E-06 1088 0.361E-03 2 F= -.64316658E+03 E0= -.64316658E+03 d E =0.148374E+02 trial-energy change: 14.837398 1 .order 18.684719 -16.757403 54.126840 step: 0.3055(harm= 0.2364) dis= 0.06514 next Energy= -660.673365 (dE=-0.267E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.648870750700E+03 -0.15356E+02 -0.11460E+03 1408 0.616E+01 0.483E+01 DAV: 2 -0.652302739888E+03 -0.34320E+01 -0.52809E+01 1664 0.121E+01 0.275E+01 DAV: 3 -0.651722338211E+03 0.58040E+00 -0.41516E+00 1856 0.282E+00 0.228E+01 DAV: 4 -0.655901035052E+03 -0.41787E+01 -0.51408E+01 1728 0.415E+00 0.226E+01 DAV: 5 -0.652705018370E+03 0.31960E+01 -0.68720E+01 1920 0.387E+00 0.128E+01 DAV: 6 -0.651429261819E+03 0.12758E+01 -0.20702E+01 1760 0.248E+00 0.717E+00 DAV: 7 -0.651328995096E+03 0.10027E+00 -0.84939E+00 1792 0.171E+00 0.378E+00 DAV: 8 -0.651127867763E+03 0.20113E+00 -0.34581E-01 1664 0.121E+00 0.304E+00 DAV: 9 -0.651024706826E+03 0.10316E+00 -0.18980E-01 1600 0.921E-01 0.269E+00 DAV: 10 -0.651000343103E+03 0.24364E-01 -0.43058E-02 1600 0.345E-01 0.207E+00 DAV: 11 -0.650981749886E+03 0.18593E-01 -0.14839E-02 1728 0.227E-01 0.263E+00 DAV: 12 -0.650965124311E+03 0.16626E-01 -0.51911E-03 1632 0.128E-01 0.202E+00 DAV: 13 -0.650930399492E+03 0.34725E-01 -0.50037E-02 1920 0.258E-01 0.157E+00 DAV: 14 -0.650909165337E+03 0.21234E-01 -0.34086E-02 1792 0.243E-01 0.147E+00 DAV: 15 -0.650889515799E+03 0.19650E-01 -0.93641E-02 1792 0.278E-01 0.133E+00 DAV: 16 -0.650898136114E+03 -0.86203E-02 -0.65610E-03 1568 0.109E-01 0.230E+00 DAV: 17 -0.650901814904E+03 -0.36788E-02 -0.78556E-02 1952 0.223E-01 0.357E+00 DAV: 18 -0.650895561862E+03 0.62530E-02 -0.47451E-03 1600 0.720E-02 0.309E+00 DAV: 19 -0.650879812573E+03 0.15749E-01 -0.13051E-02 1632 0.953E-02 0.159E+00 DAV: 20 -0.650877543719E+03 0.22689E-02 -0.20590E-02 1664 0.125E-01 0.112E+00 DAV: 21 -0.650875544116E+03 0.19996E-02 -0.21903E-02 1696 0.110E-01 0.405E-01 DAV: 22 -0.650876255342E+03 -0.71123E-03 -0.53440E-03 1472 0.795E-02 0.484E-01 DAV: 23 -0.650875442962E+03 0.81238E-03 -0.78295E-03 1728 0.665E-02 0.166E-01 DAV: 24 -0.650875727124E+03 -0.28416E-03 -0.13244E-03 1376 0.303E-02 0.257E-01 DAV: 25 -0.650875884525E+03 -0.15740E-03 -0.13778E-03 1344 0.264E-02 0.121E-01 DAV: 26 -0.650876914738E+03 -0.10302E-02 -0.11319E-03 1408 0.313E-02 0.384E-01 DAV: 27 -0.650876851171E+03 0.63567E-04 -0.91520E-04 1408 0.254E-02 3 F= -.66050850E+03 E0= -.66047788E+03 d E =-.250452E+01 curvature: -0.12 expect dE=-0.873E+00 dE for cont linesearch -0.277E-02 trial: gam= 0.48179 g(F)= 0.744E+01 g(S)= 0.000E+00 ort =-0.629E+00 (trialstep = 0.861E+00) search vector abs. value= 0.107E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.650967752475E+03 -0.90838E-01 -0.69959E+02 1408 0.483E+01 0.173E+01 DAV: 2 -0.653062606760E+03 -0.20949E+01 -0.26361E+01 1728 0.822E+00 0.884E+00 DAV: 3 -0.652668132778E+03 0.39447E+00 -0.12215E+00 1664 0.246E+00 0.522E+00 DAV: 4 -0.652625354849E+03 0.42778E-01 -0.61558E-01 1696 0.158E+00 0.165E+00 DAV: 5 -0.652628340651E+03 -0.29858E-02 -0.12008E-01 1600 0.740E-01 0.632E-01 DAV: 6 -0.652634059105E+03 -0.57185E-02 -0.21805E-02 1600 0.269E-01 0.323E-01 DAV: 7 -0.652637934334E+03 -0.38752E-02 -0.47666E-03 1728 0.173E-01 0.180E-01 DAV: 8 -0.652643091766E+03 -0.51574E-02 -0.26929E-03 1600 0.112E-01 0.838E-02 DAV: 9 -0.652645612044E+03 -0.25203E-02 -0.94625E-04 1696 0.575E-02 0.514E-02 DAV: 10 -0.652648871567E+03 -0.32595E-02 -0.79347E-04 1472 0.487E-02 0.354E-02 DAV: 11 -0.652651525577E+03 -0.26540E-02 -0.83947E-04 1440 0.521E-02 0.285E-02 DAV: 12 -0.652653017474E+03 -0.14919E-02 -0.45678E-04 1408 0.362E-02 0.109E-02 DAV: 13 -0.652653450577E+03 -0.43310E-03 -0.53802E-05 1088 0.125E-02 0.856E-03 DAV: 14 -0.652653677813E+03 -0.22724E-03 -0.24647E-05 1088 0.591E-03 0.546E-03 DAV: 15 -0.652653882949E+03 -0.20514E-03 -0.22838E-05 1088 0.562E-03 0.364E-03 DAV: 16 -0.652653959946E+03 -0.76998E-04 -0.92928E-06 1088 0.400E-03 4 F= -.66240660E+03 E0= -.66240660E+03 d E =-.189810E+01 trial-energy change: -1.898103 1 .order -1.696404 -6.149055 2.756247 step: 0.6183(harm= 0.5946) dis= 0.14672 next Energy= -662.790698 (dE=-0.228E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.652987750911E+03 -0.33387E+00 -0.55195E+01 1408 0.136E+01 0.550E+00 DAV: 2 -0.653099314034E+03 -0.11156E+00 -0.16001E+00 1664 0.217E+00 0.184E+00 DAV: 3 -0.653069532422E+03 0.29782E-01 -0.97801E-02 1728 0.720E-01 0.643E-01 DAV: 4 -0.653063793138E+03 0.57393E-02 -0.25235E-02 1728 0.324E-01 0.360E-01 DAV: 5 -0.653062124929E+03 0.16682E-02 -0.30174E-03 1632 0.120E-01 0.188E-01 DAV: 6 -0.653060860141E+03 0.12648E-02 -0.19594E-03 1600 0.112E-01 0.619E-02 DAV: 7 -0.653060812419E+03 0.47722E-04 -0.86852E-04 1728 0.659E-02 5 F= -.66278109E+03 E0= -.66278030E+03 d E =-.227259E+01 curvature: -0.44 expect dE=-0.361E+01 dE for cont linesearch -0.521E-04 trial: gam= 0.99292 g(F)= 0.815E+01 g(S)= 0.000E+00 ort = 0.355E-01 (trialstep = 0.464E+00) search vector abs. value= 0.188E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.654003601236E+03 -0.94274E+00 -0.22417E+02 1408 0.278E+01 0.127E+01 DAV: 2 -0.654740911762E+03 -0.73731E+00 -0.86919E+00 1664 0.502E+00 0.554E+00 DAV: 3 -0.654682224062E+03 0.58688E-01 -0.35476E-01 1696 0.123E+00 0.354E+00 DAV: 4 -0.654687472169E+03 -0.52481E-02 -0.16783E-01 1696 0.885E-01 0.102E+00 DAV: 5 -0.654697288689E+03 -0.98165E-02 -0.40154E-02 1696 0.450E-01 0.397E-01 DAV: 6 -0.654702344577E+03 -0.50559E-02 -0.11730E-02 1568 0.192E-01 0.204E-01 DAV: 7 -0.654704546130E+03 -0.22016E-02 -0.19376E-03 1792 0.103E-01 0.116E-01 DAV: 8 -0.654707419633E+03 -0.28735E-02 -0.13577E-03 1600 0.670E-02 0.439E-02 DAV: 9 -0.654708581004E+03 -0.11614E-02 -0.46316E-04 1408 0.379E-02 0.416E-02 DAV: 10 -0.654709691204E+03 -0.11102E-02 -0.24765E-04 1408 0.267E-02 0.245E-02 DAV: 11 -0.654710841682E+03 -0.11505E-02 -0.50507E-04 1408 0.368E-02 0.125E-02 DAV: 12 -0.654711134023E+03 -0.29234E-03 -0.13258E-04 1216 0.195E-02 0.132E-02 DAV: 13 -0.654711197390E+03 -0.63366E-04 -0.20567E-05 1120 0.730E-03 6 F= -.66447548E+03 E0= -.66447548E+03 d E =-.169439E+01 trial-energy change: -1.694393 1 .order -1.678730 -3.794822 0.437363 step: 0.4168(harm= 0.4159) dis= 0.13016 next Energy= -664.497620 (dE=-0.172E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.654730690061E+03 -0.19556E-01 -0.22915E+00 1600 0.283E+00 0.117E+00 DAV: 2 -0.654737399727E+03 -0.67097E-02 -0.83816E-02 1632 0.499E-01 0.477E-01 DAV: 3 -0.654736394340E+03 0.10054E-02 -0.41292E-03 1632 0.137E-01 0.195E-01 DAV: 4 -0.654736133485E+03 0.26086E-03 -0.10922E-03 1728 0.737E-02 0.729E-02 DAV: 5 -0.654736130878E+03 0.26069E-05 -0.22717E-04 1440 0.334E-02 7 F= -.66449772E+03 E0= -.66449772E+03 d E =-.171664E+01 curvature: -0.48 expect dE=-0.259E+01 dE for cont linesearch -0.225E-05 trial: gam= 0.49226 g(F)= 0.542E+01 g(S)= 0.000E+00 ort =-0.941E-02 (trialstep = 0.454E+00) search vector abs. value= 0.996E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.655495339405E+03 -0.75921E+00 -0.29657E+02 1408 0.317E+01 0.161E+01 DAV: 2 -0.656208282227E+03 -0.71294E+00 -0.88703E+00 1664 0.503E+00 0.487E+00 DAV: 3 -0.656114101782E+03 0.94180E-01 -0.34110E-01 1728 0.119E+00 0.187E+00 DAV: 4 -0.656104946976E+03 0.91548E-02 -0.12154E-01 1600 0.679E-01 0.605E-01 DAV: 5 -0.656106956563E+03 -0.20096E-02 -0.21251E-02 1728 0.286E-01 0.424E-01 DAV: 6 -0.656108181270E+03 -0.12247E-02 -0.51030E-03 1536 0.141E-01 0.144E-01 DAV: 7 -0.656109014272E+03 -0.83300E-03 -0.12397E-03 1792 0.897E-02 0.630E-02 DAV: 8 -0.656109733162E+03 -0.71889E-03 -0.59654E-04 1536 0.508E-02 0.473E-02 DAV: 9 -0.656110431845E+03 -0.69868E-03 -0.27135E-04 1376 0.408E-02 0.206E-02 DAV: 10 -0.656110804731E+03 -0.37289E-03 -0.11064E-04 1088 0.265E-02 0.182E-02 DAV: 11 -0.656111096763E+03 -0.29203E-03 -0.11450E-04 1248 0.211E-02 0.103E-02 DAV: 12 -0.656111340351E+03 -0.24359E-03 -0.39766E-05 1024 0.146E-02 0.631E-03 DAV: 13 -0.656111485797E+03 -0.14545E-03 -0.39237E-05 1088 0.115E-02 0.438E-03 DAV: 14 -0.656111545109E+03 -0.59313E-04 -0.16075E-05 1056 0.667E-03 8 F= -.66585093E+03 E0= -.66585093E+03 d E =-.135321E+01 trial-energy change: -1.353210 1 .order -1.298646 -2.458728 -0.138564 step: 0.4780(harm= 0.4815) dis= 0.08276 next Energy= -665.854543 (dE=-0.136E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656115124202E+03 -0.36384E-02 -0.81024E-01 1536 0.166E+00 0.759E-01 DAV: 2 -0.656117009065E+03 -0.18849E-02 -0.25387E-02 1664 0.267E-01 0.311E-01 DAV: 3 -0.656116672807E+03 0.33626E-03 -0.91775E-04 1536 0.621E-02 0.162E-01 DAV: 4 -0.656116609652E+03 0.63155E-04 -0.54232E-04 1600 0.456E-02 9 F= -.66585446E+03 E0= -.66585446E+03 d E =-.135673E+01 curvature: -0.44 expect dE=-0.924E+00 dE for cont linesearch -0.272E-04 trial: gam= 0.35754 g(F)= 0.212E+01 g(S)= 0.000E+00 ort =-0.249E-01 (trialstep = 0.459E+00) search vector abs. value= 0.337E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656255514647E+03 -0.13884E+00 -0.11512E+02 1408 0.202E+01 0.896E+00 DAV: 2 -0.656530458976E+03 -0.27494E+00 -0.34432E+00 1632 0.322E+00 0.316E+00 DAV: 3 -0.656482828724E+03 0.47630E-01 -0.14585E-01 1664 0.800E-01 0.114E+00 DAV: 4 -0.656475706563E+03 0.71222E-02 -0.41753E-02 1664 0.422E-01 0.441E-01 DAV: 5 -0.656475564429E+03 0.14213E-03 -0.78450E-03 1664 0.181E-01 0.246E-01 DAV: 6 -0.656475871775E+03 -0.30735E-03 -0.13885E-03 1600 0.755E-02 0.887E-02 DAV: 7 -0.656476347535E+03 -0.47576E-03 -0.36948E-04 1440 0.533E-02 0.325E-02 DAV: 8 -0.656476833157E+03 -0.48562E-03 -0.24840E-04 1408 0.344E-02 0.249E-02 DAV: 9 -0.656477216116E+03 -0.38296E-03 -0.50820E-05 1088 0.182E-02 0.146E-02 DAV: 10 -0.656477675430E+03 -0.45931E-03 -0.96679E-05 1152 0.209E-02 0.970E-03 DAV: 11 -0.656477917179E+03 -0.24175E-03 -0.50853E-05 1088 0.150E-02 0.731E-03 DAV: 12 -0.656478106743E+03 -0.18956E-03 -0.28540E-05 1056 0.108E-02 0.538E-03 DAV: 13 -0.656478210726E+03 -0.10398E-03 -0.13815E-05 1088 0.617E-03 0.424E-03 DAV: 14 -0.656478264419E+03 -0.53694E-04 -0.63287E-06 1088 0.408E-03 10 F= -.66621383E+03 E0= -.66621383E+03 d E =-.359371E+00 trial-energy change: -0.359371 1 .order -0.358205 -0.968954 0.252545 step: 0.3642(harm= 0.3642) dis= 0.02749 next Energy= -666.238767 (dE=-0.384E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656494866194E+03 -0.16655E-01 -0.49212E+00 1536 0.416E+00 0.171E+00 DAV: 2 -0.656506353165E+03 -0.11487E-01 -0.14917E-01 1632 0.667E-01 0.720E-01 DAV: 3 -0.656504258806E+03 0.20944E-02 -0.59529E-03 1696 0.159E-01 0.341E-01 DAV: 4 -0.656503806180E+03 0.45263E-03 -0.23056E-03 1568 0.100E-01 0.109E-01 DAV: 5 -0.656503770627E+03 0.35553E-04 -0.56268E-04 1664 0.504E-02 11 F= -.66623990E+03 E0= -.66623990E+03 d E =-.385445E+00 curvature: -0.29 expect dE=-0.480E+00 dE for cont linesearch -0.133E-05 trial: gam= 0.76178 g(F)= 0.165E+01 g(S)= 0.000E+00 ort =-0.393E-02 (trialstep = 0.412E+00) search vector abs. value= 0.360E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656751925559E+03 -0.24812E+00 -0.96852E+01 1408 0.185E+01 0.515E+00 DAV: 2 -0.656966667439E+03 -0.21474E+00 -0.25181E+00 1632 0.280E+00 0.173E+00 DAV: 3 -0.656944808880E+03 0.21859E-01 -0.72497E-02 1664 0.570E-01 0.855E-01 DAV: 4 -0.656938189050E+03 0.66198E-02 -0.25874E-02 1600 0.348E-01 0.362E-01 DAV: 5 -0.656937827179E+03 0.36187E-03 -0.68375E-03 1760 0.189E-01 0.144E-01 DAV: 6 -0.656938076910E+03 -0.24973E-03 -0.11086E-03 1600 0.698E-02 0.718E-02 DAV: 7 -0.656938407576E+03 -0.33067E-03 -0.28911E-04 1344 0.411E-02 0.320E-02 DAV: 8 -0.656938795035E+03 -0.38746E-03 -0.12840E-04 1120 0.321E-02 0.151E-02 DAV: 9 -0.656939095570E+03 -0.30054E-03 -0.10953E-04 1152 0.233E-02 0.121E-02 DAV: 10 -0.656939350918E+03 -0.25535E-03 -0.43171E-05 1088 0.157E-02 0.710E-03 DAV: 11 -0.656939558243E+03 -0.20733E-03 -0.45403E-05 1088 0.151E-02 0.402E-03 DAV: 12 -0.656939624486E+03 -0.66243E-04 -0.22413E-05 1120 0.803E-03 12 F= -.66667528E+03 E0= -.66667528E+03 d E =-.435375E+00 trial-energy change: -0.435375 1 .order -0.435075 -0.679005 -0.191145 step: 0.5740(harm= 0.5740) dis= 0.04225 next Energy= -666.712421 (dE=-0.473E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656950162026E+03 -0.10604E-01 -0.14859E+01 1408 0.723E+00 0.193E+00 DAV: 2 -0.656982332556E+03 -0.32171E-01 -0.38087E-01 1632 0.109E+00 0.683E-01 DAV: 3 -0.656978779591E+03 0.35530E-02 -0.10962E-02 1728 0.222E-01 0.323E-01 DAV: 4 -0.656977650885E+03 0.11287E-02 -0.40305E-03 1600 0.139E-01 0.122E-01 DAV: 5 -0.656977615657E+03 0.35228E-04 -0.10450E-03 1760 0.732E-02 0.601E-02 DAV: 6 -0.656977678759E+03 -0.63102E-04 -0.16362E-04 1376 0.274E-02 13 F= -.66671285E+03 E0= -.66671285E+03 d E =-.472950E+00 curvature: -0.63 expect dE=-0.135E+01 dE for cont linesearch -0.163E-04 trial: gam= 1.29679 g(F)= 0.215E+01 g(S)= 0.000E+00 ort = 0.966E-02 (trialstep = 0.195E+00) search vector abs. value= 0.823E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.657240445794E+03 -0.26283E+00 -0.54621E+01 1408 0.139E+01 0.260E+00 DAV: 2 -0.657351574180E+03 -0.11113E+00 -0.12905E+00 1664 0.201E+00 0.149E+00 DAV: 3 -0.657342726956E+03 0.88472E-02 -0.33786E-02 1728 0.374E-01 0.956E-01 DAV: 4 -0.657339189061E+03 0.35379E-02 -0.28168E-02 1600 0.352E-01 0.226E-01 DAV: 5 -0.657339243452E+03 -0.54390E-04 -0.63586E-03 1696 0.169E-01 0.147E-01 DAV: 6 -0.657339476906E+03 -0.23345E-03 -0.17782E-03 1600 0.725E-02 0.754E-02 DAV: 7 -0.657339656090E+03 -0.17918E-03 -0.22931E-04 1344 0.376E-02 0.434E-02 DAV: 8 -0.657339953370E+03 -0.29728E-03 -0.12016E-04 1152 0.229E-02 0.203E-02 DAV: 9 -0.657340124305E+03 -0.17094E-03 -0.42679E-05 1088 0.143E-02 0.820E-03 DAV: 10 -0.657340303248E+03 -0.17894E-03 -0.28147E-05 1088 0.106E-02 0.731E-03 DAV: 11 -0.657340443422E+03 -0.14017E-03 -0.20330E-05 1088 0.824E-03 0.600E-03 DAV: 12 -0.657340568876E+03 -0.12545E-03 -0.21002E-05 1088 0.894E-03 0.291E-03 DAV: 13 -0.657340622265E+03 -0.53389E-04 -0.11296E-05 1120 0.573E-03 14 F= -.66707682E+03 E0= -.66707682E+03 d E =-.363968E+00 trial-energy change: -0.363968 1 .order -0.363369 -0.421075 -0.305663 step: 0.7097(harm= 0.7097) dis= 0.07510 next Energy= -667.480986 (dE=-0.768E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656995091402E+03 0.34548E+00 -0.38111E+02 1408 0.365E+01 0.646E+00 DAV: 2 -0.657844576956E+03 -0.84949E+00 -0.99294E+00 1664 0.552E+00 0.413E+00 DAV: 3 -0.657785279410E+03 0.59298E-01 -0.26048E-01 1728 0.101E+00 0.285E+00 DAV: 4 -0.657756471833E+03 0.28808E-01 -0.23355E-01 1632 0.996E-01 0.708E-01 DAV: 5 -0.657755158012E+03 0.13138E-02 -0.51527E-02 1728 0.490E-01 0.423E-01 DAV: 6 -0.657755925661E+03 -0.76765E-03 -0.14569E-02 1600 0.208E-01 0.212E-01 DAV: 7 -0.657756300604E+03 -0.37494E-03 -0.19007E-03 1728 0.106E-01 0.125E-01 DAV: 8 -0.657757140055E+03 -0.83945E-03 -0.73196E-04 1600 0.540E-02 0.667E-02 DAV: 9 -0.657757601181E+03 -0.46113E-03 -0.29336E-04 1408 0.361E-02 0.228E-02 DAV: 10 -0.657758171631E+03 -0.57045E-03 -0.10087E-04 1088 0.219E-02 0.162E-02 DAV: 11 -0.657758717103E+03 -0.54547E-03 -0.13704E-04 1312 0.217E-02 0.119E-02 DAV: 12 -0.657759105238E+03 -0.38813E-03 -0.83889E-05 1120 0.197E-02 0.684E-03 DAV: 13 -0.657759254587E+03 -0.14935E-03 -0.39694E-05 1088 0.102E-02 0.686E-03 DAV: 14 -0.657759320394E+03 -0.65806E-04 -0.10832E-05 1120 0.482E-03 15 F= -.66749782E+03 E0= -.66749782E+03 d E =-.784967E+00 curvature: -1.35 expect dE=-0.289E+01 dE for cont linesearch -0.103E-02 trial: gam= 0.94807 g(F)= 0.214E+01 g(S)= 0.000E+00 ort = 0.794E-01 (trialstep = 0.253E+00) search vector abs. value= 0.969E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.657991502581E+03 -0.23225E+00 -0.96843E+01 1408 0.185E+01 0.420E+00 DAV: 2 -0.658197999092E+03 -0.20650E+00 -0.23763E+00 1664 0.274E+00 0.155E+00 DAV: 3 -0.658181502910E+03 0.16496E-01 -0.68548E-02 1728 0.535E-01 0.850E-01 DAV: 4 -0.658176349093E+03 0.51538E-02 -0.27313E-02 1600 0.349E-01 0.338E-01 DAV: 5 -0.658176191329E+03 0.15776E-03 -0.56873E-03 1856 0.176E-01 0.129E-01 DAV: 6 -0.658176440298E+03 -0.24897E-03 -0.12408E-03 1600 0.652E-02 0.706E-02 DAV: 7 -0.658176632452E+03 -0.19215E-03 -0.14187E-04 1152 0.324E-02 0.321E-02 DAV: 8 -0.658176874519E+03 -0.24207E-03 -0.14303E-04 1184 0.243E-02 0.162E-02 DAV: 9 -0.658177007453E+03 -0.13293E-03 -0.34826E-05 1088 0.136E-02 0.877E-03 DAV: 10 -0.658177153061E+03 -0.14561E-03 -0.24224E-05 1088 0.929E-03 0.600E-03 DAV: 11 -0.658177281636E+03 -0.12858E-03 -0.21866E-05 1088 0.857E-03 0.441E-03 DAV: 12 -0.658177357757E+03 -0.76121E-04 -0.14785E-05 1120 0.683E-03 16 F= -.66790647E+03 E0= -.66790647E+03 d E =-.408657E+00 trial-energy change: -0.408657 1 .order -0.409483 -0.560137 -0.258829 step: 0.4700(harm= 0.4700) dis= 0.04733 next Energy= -668.018470 (dE=-0.521E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658162253267E+03 0.15028E-01 -0.71424E+01 1408 0.159E+01 0.350E+00 DAV: 2 -0.658314303694E+03 -0.15205E+00 -0.17562E+00 1664 0.236E+00 0.129E+00 DAV: 3 -0.658301973276E+03 0.12330E-01 -0.50422E-02 1728 0.460E-01 0.684E-01 DAV: 4 -0.658298229131E+03 0.37441E-02 -0.20065E-02 1568 0.299E-01 0.267E-01 DAV: 5 -0.658298144265E+03 0.84866E-04 -0.40678E-03 1824 0.147E-01 0.113E-01 DAV: 6 -0.658298334282E+03 -0.19002E-03 -0.92735E-04 1600 0.566E-02 0.604E-02 DAV: 7 -0.658298496959E+03 -0.16268E-03 -0.95426E-05 1088 0.277E-02 0.284E-02 DAV: 8 -0.658298700427E+03 -0.20347E-03 -0.12969E-04 1216 0.225E-02 0.155E-02 DAV: 9 -0.658298803045E+03 -0.10262E-03 -0.27589E-05 1088 0.122E-02 0.865E-03 DAV: 10 -0.658298916454E+03 -0.11341E-03 -0.19108E-05 1088 0.822E-03 0.600E-03 DAV: 11 -0.658299025625E+03 -0.10917E-03 -0.14875E-05 1088 0.743E-03 0.424E-03 DAV: 12 -0.658299097094E+03 -0.71468E-04 -0.11882E-05 1088 0.624E-03 17 F= -.66801944E+03 E0= -.66801944E+03 d E =-.521617E+00 curvature: -1.03 expect dE=-0.186E+01 dE for cont linesearch -0.339E-04 trial: gam= 0.83817 g(F)= 0.181E+01 g(S)= 0.000E+00 ort = 0.179E-01 (trialstep = 0.296E+00) search vector abs. value= 0.865E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658512398651E+03 -0.21337E+00 -0.11317E+02 1408 0.200E+01 0.458E+00 DAV: 2 -0.658745456220E+03 -0.23306E+00 -0.26345E+00 1664 0.291E+00 0.203E+00 DAV: 3 -0.658727403579E+03 0.18053E-01 -0.79904E-02 1728 0.567E-01 0.972E-01 DAV: 4 -0.658722911326E+03 0.44923E-02 -0.35753E-02 1536 0.393E-01 0.315E-01 DAV: 5 -0.658722966753E+03 -0.55427E-04 -0.62816E-03 1728 0.172E-01 0.177E-01 DAV: 6 -0.658723299507E+03 -0.33275E-03 -0.20075E-03 1568 0.806E-02 0.853E-02 DAV: 7 -0.658723508318E+03 -0.20881E-03 -0.26222E-04 1408 0.452E-02 0.479E-02 DAV: 8 -0.658723800548E+03 -0.29223E-03 -0.16516E-04 1184 0.302E-02 0.221E-02 DAV: 9 -0.658724038607E+03 -0.23806E-03 -0.63664E-05 1088 0.193E-02 0.978E-03 DAV: 10 -0.658724170518E+03 -0.13191E-03 -0.27172E-05 1088 0.105E-02 0.810E-03 DAV: 11 -0.658724325281E+03 -0.15476E-03 -0.22741E-05 1088 0.106E-02 0.517E-03 DAV: 12 -0.658724438330E+03 -0.11305E-03 -0.27562E-05 1120 0.101E-02 0.341E-03 DAV: 13 -0.658724479790E+03 -0.41460E-04 -0.10394E-05 1088 0.604E-03 18 F= -.66842511E+03 E0= -.66842511E+03 d E =-.405678E+00 trial-energy change: -0.405678 1 .order -0.404779 -0.541871 -0.267687 step: 0.5854(harm= 0.5854) dis= 0.05824 next Energy= -668.554886 (dE=-0.535E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658672439874E+03 0.51998E-01 -0.10796E+02 1408 0.196E+01 0.443E+00 DAV: 2 -0.658894413897E+03 -0.22197E+00 -0.25126E+00 1664 0.284E+00 0.200E+00 DAV: 3 -0.658876766081E+03 0.17648E-01 -0.76680E-02 1728 0.556E-01 0.972E-01 DAV: 4 -0.658872329388E+03 0.44367E-02 -0.35568E-02 1536 0.394E-01 0.297E-01 DAV: 5 -0.658872382378E+03 -0.52990E-04 -0.62788E-03 1728 0.171E-01 0.176E-01 DAV: 6 -0.658872652070E+03 -0.26969E-03 -0.19468E-03 1600 0.785E-02 0.881E-02 DAV: 7 -0.658872846233E+03 -0.19416E-03 -0.23485E-04 1344 0.441E-02 0.496E-02 DAV: 8 -0.658873133491E+03 -0.28726E-03 -0.17851E-04 1280 0.310E-02 0.233E-02 DAV: 9 -0.658873358223E+03 -0.22473E-03 -0.67589E-05 1088 0.199E-02 0.108E-02 DAV: 10 -0.658873480079E+03 -0.12186E-03 -0.27155E-05 1088 0.105E-02 0.879E-03 DAV: 11 -0.658873599265E+03 -0.11919E-03 -0.15873E-05 1088 0.860E-03 0.641E-03 DAV: 12 -0.658873734805E+03 -0.13554E-03 -0.29554E-05 1088 0.116E-02 0.371E-03 DAV: 13 -0.658873769676E+03 -0.34872E-04 -0.12287E-05 1184 0.610E-03 19 F= -.66855474E+03 E0= -.66855474E+03 d E =-.535306E+00 curvature: -1.38 expect dE=-0.232E+01 dE for cont linesearch -0.248E-05 trial: gam= 0.91529 g(F)= 0.168E+01 g(S)= 0.000E+00 ort =-0.393E-02 (trialstep = 0.344E+00) search vector abs. value= 0.892E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658931333820E+03 -0.57599E-01 -0.14275E+02 1408 0.225E+01 0.601E+00 DAV: 2 -0.659243083392E+03 -0.31175E+00 -0.35279E+00 1632 0.335E+00 0.209E+00 DAV: 3 -0.659214353010E+03 0.28730E-01 -0.10518E-01 1664 0.672E-01 0.969E-01 DAV: 4 -0.659207185463E+03 0.71675E-02 -0.39887E-02 1632 0.427E-01 0.318E-01 DAV: 5 -0.659207252252E+03 -0.66790E-04 -0.80911E-03 1728 0.194E-01 0.173E-01 DAV: 6 -0.659207543650E+03 -0.29140E-03 -0.13744E-03 1600 0.730E-02 0.901E-02 DAV: 7 -0.659207927215E+03 -0.38356E-03 -0.28663E-04 1344 0.496E-02 0.438E-02 DAV: 8 -0.659208486480E+03 -0.55927E-03 -0.28723E-04 1472 0.456E-02 0.220E-02 DAV: 9 -0.659208894756E+03 -0.40828E-03 -0.12665E-04 1120 0.292E-02 0.142E-02 DAV: 10 -0.659209227291E+03 -0.33254E-03 -0.64932E-05 1088 0.181E-02 0.970E-03 DAV: 11 -0.659209542492E+03 -0.31520E-03 -0.59367E-05 1088 0.187E-02 0.615E-03 DAV: 12 -0.659209690789E+03 -0.14830E-03 -0.43395E-05 1152 0.118E-02 0.467E-03 DAV: 13 -0.659209746385E+03 -0.55596E-04 -0.12402E-05 1120 0.567E-03 20 F= -.66888081E+03 E0= -.66888081E+03 d E =-.326066E+00 trial-energy change: -0.326066 1 .order -0.323805 -0.574481 -0.073130 step: 0.3922(harm= 0.3937) dis= 0.04418 next Energy= -668.885988 (dE=-0.331E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659211096306E+03 -0.14055E-02 -0.28611E+00 1536 0.317E+00 0.802E-01 DAV: 2 -0.659217118446E+03 -0.60221E-02 -0.69754E-02 1632 0.471E-01 0.324E-01 DAV: 3 -0.659216534918E+03 0.58353E-03 -0.19708E-03 1664 0.906E-02 0.175E-01 DAV: 4 -0.659216339037E+03 0.19588E-03 -0.95683E-04 1600 0.672E-02 0.504E-02 DAV: 5 -0.659216342507E+03 -0.34700E-05 -0.20528E-04 1376 0.320E-02 21 F= -.66888588E+03 E0= -.66888588E+03 d E =-.331144E+00 curvature: -1.05 expect dE=-0.107E+01 dE for cont linesearch -0.306E-09 trial: gam= 0.61326 g(F)= 0.102E+01 g(S)= 0.000E+00 ort = 0.510E-04 (trialstep = 0.353E+00) search vector abs. value= 0.437E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659345809419E+03 -0.12947E+00 -0.67969E+01 1408 0.153E+01 0.354E+00 DAV: 2 -0.659490446430E+03 -0.14464E+00 -0.16440E+00 1664 0.224E+00 0.151E+00 DAV: 3 -0.659478838003E+03 0.11608E-01 -0.44916E-02 1696 0.428E-01 0.929E-01 DAV: 4 -0.659475378331E+03 0.34597E-02 -0.26557E-02 1600 0.345E-01 0.262E-01 DAV: 5 -0.659475787446E+03 -0.40911E-03 -0.56604E-03 1632 0.162E-01 0.149E-01 DAV: 6 -0.659476154453E+03 -0.36701E-03 -0.13592E-03 1600 0.638E-02 0.773E-02 DAV: 7 -0.659476430326E+03 -0.27587E-03 -0.23273E-04 1504 0.362E-02 0.452E-02 DAV: 8 -0.659476803430E+03 -0.37310E-03 -0.10861E-04 1152 0.210E-02 0.193E-02 DAV: 9 -0.659476977719E+03 -0.17429E-03 -0.39631E-05 1088 0.125E-02 0.865E-03 DAV: 10 -0.659477178453E+03 -0.20073E-03 -0.30601E-05 1088 0.987E-03 0.716E-03 DAV: 11 -0.659477368248E+03 -0.18979E-03 -0.32513E-05 1088 0.865E-03 0.638E-03 DAV: 12 -0.659477451203E+03 -0.82955E-04 -0.14168E-05 1120 0.641E-03 22 F= -.66914436E+03 E0= -.66914436E+03 d E =-.258471E+00 trial-energy change: -0.258471 1 .order -0.258489 -0.359227 -0.157750 step: 0.6299(harm= 0.6299) dis= 0.05340 next Energy= -669.206130 (dE=-0.320E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659463799380E+03 0.13569E-01 -0.41618E+01 1408 0.120E+01 0.275E+00 DAV: 2 -0.659551602228E+03 -0.87803E-01 -0.10044E+00 1664 0.175E+00 0.113E+00 DAV: 3 -0.659544199229E+03 0.74030E-02 -0.27445E-02 1696 0.337E-01 0.648E-01 DAV: 4 -0.659542053516E+03 0.21457E-02 -0.15122E-02 1600 0.258E-01 0.193E-01 DAV: 5 -0.659542260955E+03 -0.20744E-03 -0.31195E-03 1632 0.119E-01 0.113E-01 DAV: 6 -0.659542468900E+03 -0.20794E-03 -0.70391E-04 1600 0.466E-02 0.570E-02 DAV: 7 -0.659542652769E+03 -0.18387E-03 -0.97165E-05 1216 0.246E-02 0.313E-02 DAV: 8 -0.659542885148E+03 -0.23238E-03 -0.78036E-05 1088 0.169E-02 0.129E-02 DAV: 9 -0.659543001522E+03 -0.11637E-03 -0.21777E-05 1088 0.100E-02 0.646E-03 DAV: 10 -0.659543138022E+03 -0.13650E-03 -0.20680E-05 1088 0.791E-03 0.559E-03 DAV: 11 -0.659543229765E+03 -0.91742E-04 -0.13224E-05 1088 0.577E-03 23 F= -.66920765E+03 E0= -.66920765E+03 d E =-.321765E+00 curvature: -1.35 expect dE=-0.170E+01 dE for cont linesearch -0.610E-04 trial: gam= 1.19326 g(F)= 0.126E+01 g(S)= 0.000E+00 ort = 0.140E-01 (trialstep = 0.238E+00) search vector abs. value= 0.751E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659668874813E+03 -0.12574E+00 -0.51685E+01 1408 0.134E+01 0.324E+00 DAV: 2 -0.659776699702E+03 -0.10782E+00 -0.12433E+00 1664 0.196E+00 0.130E+00 DAV: 3 -0.659766461030E+03 0.10239E-01 -0.36567E-02 1728 0.390E-01 0.750E-01 DAV: 4 -0.659763596021E+03 0.28650E-02 -0.21080E-02 1632 0.309E-01 0.234E-01 DAV: 5 -0.659763803708E+03 -0.20769E-03 -0.42927E-03 1696 0.139E-01 0.127E-01 DAV: 6 -0.659764025817E+03 -0.22211E-03 -0.11808E-03 1600 0.595E-02 0.674E-02 DAV: 7 -0.659764213099E+03 -0.18728E-03 -0.16644E-04 1344 0.327E-02 0.356E-02 DAV: 8 -0.659764458792E+03 -0.24569E-03 -0.92943E-05 1152 0.195E-02 0.140E-02 DAV: 9 -0.659764571776E+03 -0.11298E-03 -0.23179E-05 1088 0.102E-02 0.741E-03 DAV: 10 -0.659764692744E+03 -0.12097E-03 -0.20455E-05 1088 0.795E-03 0.580E-03 DAV: 11 -0.659764803532E+03 -0.11079E-03 -0.16399E-05 1088 0.682E-03 0.389E-03 DAV: 12 -0.659764868393E+03 -0.64861E-04 -0.11307E-05 1120 0.571E-03 24 F= -.66942674E+03 E0= -.66942674E+03 d E =-.219086E+00 trial-energy change: -0.219086 1 .order -0.219084 -0.302895 -0.135274 step: 0.4295(harm= 0.4295) dis= 0.04805 next Energy= -669.481319 (dE=-0.274E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659760537141E+03 0.42664E-02 -0.33635E+01 1408 0.108E+01 0.255E+00 DAV: 2 -0.659830248897E+03 -0.69712E-01 -0.80686E-01 1664 0.158E+00 0.104E+00 DAV: 3 -0.659823599096E+03 0.66498E-02 -0.23201E-02 1728 0.310E-01 0.588E-01 DAV: 4 -0.659821658923E+03 0.19402E-02 -0.13344E-02 1600 0.245E-01 0.183E-01 DAV: 5 -0.659821786785E+03 -0.12786E-03 -0.26901E-03 1792 0.110E-01 0.101E-01 DAV: 6 -0.659821935081E+03 -0.14830E-03 -0.74475E-04 1536 0.476E-02 0.513E-02 DAV: 7 -0.659822065523E+03 -0.13044E-03 -0.94199E-05 1216 0.253E-02 0.274E-02 DAV: 8 -0.659822241509E+03 -0.17599E-03 -0.71521E-05 1120 0.168E-02 0.117E-02 DAV: 9 -0.659822325167E+03 -0.83658E-04 -0.16329E-05 1088 0.930E-03 25 F= -.66948186E+03 E0= -.66948186E+03 d E =-.274210E+00 curvature: -1.27 expect dE=-0.940E+00 dE for cont linesearch -0.423E-04 trial: gam= 0.60192 g(F)= 0.743E+00 g(S)= 0.000E+00 ort = 0.158E-01 (trialstep = 0.276E+00) search vector abs. value= 0.348E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659921954333E+03 -0.99713E-01 -0.29409E+01 1408 0.101E+01 0.246E+00 DAV: 2 -0.659983239027E+03 -0.61285E-01 -0.71654E-01 1664 0.152E+00 0.968E-01 DAV: 3 -0.659977164205E+03 0.60748E-02 -0.21627E-02 1728 0.311E-01 0.458E-01 DAV: 4 -0.659975956303E+03 0.12079E-02 -0.91114E-03 1600 0.195E-01 0.153E-01 DAV: 5 -0.659976057675E+03 -0.10137E-03 -0.17602E-03 1760 0.926E-02 0.794E-02 DAV: 6 -0.659976188917E+03 -0.13124E-03 -0.27677E-04 1504 0.314E-02 0.408E-02 DAV: 7 -0.659976333650E+03 -0.14473E-03 -0.49367E-05 1088 0.183E-02 0.173E-02 DAV: 8 -0.659976479439E+03 -0.14579E-03 -0.49430E-05 1088 0.141E-02 0.806E-03 DAV: 9 -0.659976556270E+03 -0.76830E-04 -0.13540E-05 1088 0.803E-03 26 F= -.66963348E+03 E0= -.66963348E+03 d E =-.151616E+00 trial-energy change: -0.151616 1 .order -0.151404 -0.207609 -0.095200 step: 0.5098(harm= 0.5098) dis= 0.03688 next Energy= -669.673577 (dE=-0.192E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659980180317E+03 -0.37009E-02 -0.21098E+01 1408 0.859E+00 0.207E+00 DAV: 2 -0.660023845542E+03 -0.43665E-01 -0.51374E-01 1664 0.129E+00 0.820E-01 DAV: 3 -0.660019446319E+03 0.43992E-02 -0.15382E-02 1792 0.262E-01 0.392E-01 DAV: 4 -0.660018532177E+03 0.91414E-03 -0.67640E-03 1600 0.169E-01 0.130E-01 DAV: 5 -0.660018604878E+03 -0.72701E-04 -0.12832E-03 1728 0.798E-02 0.691E-02 DAV: 6 -0.660018712530E+03 -0.10765E-03 -0.22342E-04 1472 0.284E-02 0.347E-02 DAV: 7 -0.660018828872E+03 -0.11634E-03 -0.36166E-05 1088 0.160E-02 0.152E-02 DAV: 8 -0.660018953897E+03 -0.12502E-03 -0.38539E-05 1088 0.127E-02 0.715E-03 DAV: 9 -0.660019016864E+03 -0.62967E-04 -0.10606E-05 1088 0.702E-03 27 F= -.66967356E+03 E0= -.66967356E+03 d E =-.191702E+00 curvature: -1.18 expect dE=-0.861E+00 dE for cont linesearch -0.456E-05 trial: gam= 0.98955 g(F)= 0.729E+00 g(S)= 0.000E+00 ort =-0.367E-02 (trialstep = 0.272E+00) search vector abs. value= 0.413E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660121216008E+03 -0.10226E+00 -0.31536E+01 1408 0.105E+01 0.247E+00 DAV: 2 -0.660185651137E+03 -0.64435E-01 -0.74982E-01 1664 0.156E+00 0.115E+00 DAV: 3 -0.660180194036E+03 0.54571E-02 -0.21795E-02 1728 0.305E-01 0.588E-01 DAV: 4 -0.660179319398E+03 0.87464E-03 -0.11722E-02 1600 0.218E-01 0.160E-01 DAV: 5 -0.660179342619E+03 -0.23221E-04 -0.21386E-03 1696 0.102E-01 0.890E-02 DAV: 6 -0.660179480491E+03 -0.13787E-03 -0.52640E-04 1600 0.403E-02 0.437E-02 DAV: 7 -0.660179566625E+03 -0.86134E-04 -0.51459E-05 1088 0.199E-02 28 F= -.66982694E+03 E0= -.66982694E+03 d E =-.153380E+00 trial-energy change: -0.153380 1 .order -0.153623 -0.197410 -0.109835 step: 0.6133(harm= 0.6133) dis= 0.04607 next Energy= -669.896062 (dE=-0.223E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660163948977E+03 0.15532E-01 -0.49655E+01 1408 0.132E+01 0.314E+00 DAV: 2 -0.660266117272E+03 -0.10217E+00 -0.11890E+00 1664 0.197E+00 0.146E+00 DAV: 3 -0.660257507531E+03 0.86097E-02 -0.34971E-02 1728 0.387E-01 0.758E-01 DAV: 4 -0.660256185689E+03 0.13218E-02 -0.18623E-02 1568 0.277E-01 0.213E-01 DAV: 5 -0.660256246156E+03 -0.60467E-04 -0.35534E-03 1728 0.133E-01 0.112E-01 DAV: 6 -0.660256478049E+03 -0.23189E-03 -0.83349E-04 1600 0.513E-02 0.572E-02 DAV: 7 -0.660256606276E+03 -0.12823E-03 -0.85824E-05 1088 0.258E-02 0.324E-02 DAV: 8 -0.660256819795E+03 -0.21352E-03 -0.11241E-04 1088 0.218E-02 0.154E-02 DAV: 9 -0.660256908492E+03 -0.88696E-04 -0.23076E-05 1120 0.119E-02 29 F= -.66989487E+03 E0= -.66989487E+03 d E =-.221305E+00 curvature: -1.75 expect dE=-0.188E+01 dE for cont linesearch -0.256E-04 trial: gam= 1.45195 g(F)= 0.108E+01 g(S)= 0.000E+00 ort =-0.778E-02 (trialstep = 0.144E+00) search vector abs. value= 0.977E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660359441353E+03 -0.10262E+00 -0.21265E+01 1408 0.855E+00 0.157E+00 DAV: 2 -0.660400931517E+03 -0.41490E-01 -0.47377E-01 1632 0.124E+00 0.668E-01 DAV: 3 -0.660397787894E+03 0.31436E-02 -0.12178E-02 1760 0.228E-01 0.373E-01 DAV: 4 -0.660396953266E+03 0.83463E-03 -0.84778E-03 1600 0.193E-01 0.116E-01 DAV: 5 -0.660396999747E+03 -0.46482E-04 -0.15322E-03 1664 0.850E-02 0.732E-02 DAV: 6 -0.660397089753E+03 -0.90005E-04 -0.48992E-04 1536 0.386E-02 30 F= -.67003077E+03 E0= -.67003077E+03 d E =-.135906E+00 trial-energy change: -0.135906 1 .order -0.135496 -0.153450 -0.117542 step: 0.5216(harm= 0.6154) dis= 0.05843 next Energy= -670.192288 (dE=-0.297E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660322275952E+03 0.74724E-01 -0.14614E+02 1408 0.224E+01 0.424E+00 DAV: 2 -0.660619844480E+03 -0.29757E+00 -0.33745E+00 1632 0.329E+00 0.176E+00 DAV: 3 -0.660598561300E+03 0.21283E-01 -0.90518E-02 1728 0.613E-01 0.972E-01 DAV: 4 -0.660592917786E+03 0.56435E-02 -0.55270E-02 1568 0.495E-01 0.305E-01 DAV: 5 -0.660593159029E+03 -0.24124E-03 -0.99311E-03 1728 0.218E-01 0.184E-01 DAV: 6 -0.660593516684E+03 -0.35765E-03 -0.28837E-03 1600 0.958E-02 0.930E-02 DAV: 7 -0.660593816310E+03 -0.29963E-03 -0.31927E-04 1536 0.504E-02 0.531E-02 DAV: 8 -0.660594212629E+03 -0.39632E-03 -0.21629E-04 1376 0.380E-02 0.257E-02 DAV: 9 -0.660594527960E+03 -0.31533E-03 -0.95594E-05 1088 0.271E-02 0.126E-02 DAV: 10 -0.660594758451E+03 -0.23049E-03 -0.55898E-05 1088 0.171E-02 0.107E-02 DAV: 11 -0.660594982985E+03 -0.22453E-03 -0.39148E-05 1088 0.162E-02 0.570E-03 DAV: 12 -0.660595115005E+03 -0.13202E-03 -0.40163E-05 1088 0.134E-02 0.405E-03 DAV: 13 -0.660595158301E+03 -0.43296E-04 -0.13791E-05 1184 0.655E-03 31 F= -.67021679E+03 E0= -.67021679E+03 d E =-.321927E+00 curvature: -2.71 expect dE=-0.274E+01 dE for cont linesearch -0.672E-02 trial: gam= 0.72573 g(F)= 0.101E+01 g(S)= 0.000E+00 ort = 0.156E+00 (trialstep = 0.220E+00) search vector abs. value= 0.638E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660720532624E+03 -0.12542E+00 -0.34711E+01 1408 0.110E+01 0.267E+00 DAV: 2 -0.660792530655E+03 -0.71998E-01 -0.84123E-01 1664 0.165E+00 0.128E+00 DAV: 3 -0.660785210436E+03 0.73202E-02 -0.22949E-02 1760 0.327E-01 0.704E-01 DAV: 4 -0.660783527954E+03 0.16825E-02 -0.13738E-02 1632 0.242E-01 0.187E-01 DAV: 5 -0.660783589259E+03 -0.61304E-04 -0.26989E-03 1664 0.115E-01 0.926E-02 DAV: 6 -0.660783673101E+03 -0.83842E-04 -0.47219E-04 1600 0.403E-02 32 F= -.67040785E+03 E0= -.67040785E+03 d E =-.191055E+00 trial-energy change: -0.191055 1 .order -0.192104 -0.246606 -0.137602 step: 0.5428(harm= 0.4966) dis= 0.04571 next Energy= -670.505824 (dE=-0.289E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660728158593E+03 0.55431E-01 -0.75222E+01 1408 0.162E+01 0.378E+00 DAV: 2 -0.660887127521E+03 -0.15897E+00 -0.18542E+00 1664 0.243E+00 0.186E+00 DAV: 3 -0.660871934705E+03 0.15193E-01 -0.49777E-02 1792 0.476E-01 0.102E+00 DAV: 4 -0.660868363753E+03 0.35710E-02 -0.29954E-02 1600 0.360E-01 0.276E-01 DAV: 5 -0.660868608569E+03 -0.24482E-03 -0.58990E-03 1664 0.169E-01 0.138E-01 DAV: 6 -0.660868853541E+03 -0.24497E-03 -0.11297E-03 1600 0.619E-02 0.702E-02 DAV: 7 -0.660869103999E+03 -0.25046E-03 -0.18395E-04 1344 0.364E-02 0.335E-02 DAV: 8 -0.660869402251E+03 -0.29825E-03 -0.10471E-04 1152 0.270E-02 0.147E-02 DAV: 9 -0.660869599349E+03 -0.19710E-03 -0.53739E-05 1152 0.168E-02 0.921E-03 DAV: 10 -0.660869775587E+03 -0.17624E-03 -0.22413E-05 1088 0.114E-02 0.623E-03 DAV: 11 -0.660869990814E+03 -0.21523E-03 -0.40727E-05 1088 0.154E-02 0.447E-03 DAV: 12 -0.660870055923E+03 -0.65109E-04 -0.24050E-05 1152 0.855E-03 33 F= -.67049799E+03 E0= -.67049799E+03 d E =-.281195E+00 curvature: -1.37 expect dE=-0.161E+01 dE for cont linesearch -0.771E-03 trial: gam= 1.41344 g(F)= 0.117E+01 g(S)= 0.000E+00 ort =-0.599E-01 (trialstep = 0.132E+00) search vector abs. value= 0.138E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660944460944E+03 -0.74470E-01 -0.25688E+01 1408 0.944E+00 0.184E+00 DAV: 2 -0.660995461286E+03 -0.51000E-01 -0.58166E-01 1664 0.137E+00 0.989E-01 DAV: 3 -0.660991529678E+03 0.39316E-02 -0.13934E-02 1792 0.248E-01 0.601E-01 DAV: 4 -0.660990527776E+03 0.10019E-02 -0.10483E-02 1600 0.214E-01 0.140E-01 DAV: 5 -0.660990577141E+03 -0.49365E-04 -0.21694E-03 1664 0.101E-01 0.781E-02 DAV: 6 -0.660990668378E+03 -0.91237E-04 -0.41109E-04 1600 0.347E-02 34 F= -.67061781E+03 E0= -.67061781E+03 d E =-.119824E+00 trial-energy change: -0.119824 1 .order -0.119554 -0.143313 -0.095795 step: 0.3978(harm= 0.3978) dis= 0.04699 next Energy= -670.714103 (dE=-0.216E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660899254042E+03 0.91323E-01 -0.10433E+02 1408 0.190E+01 0.368E+00 DAV: 2 -0.661114008516E+03 -0.21475E+00 -0.24456E+00 1664 0.279E+00 0.200E+00 DAV: 3 -0.661098454479E+03 0.15554E-01 -0.58511E-02 1792 0.503E-01 0.123E+00 DAV: 4 -0.661094440295E+03 0.40142E-02 -0.43846E-02 1632 0.438E-01 0.294E-01 DAV: 5 -0.661094686525E+03 -0.24623E-03 -0.89826E-03 1728 0.204E-01 0.164E-01 DAV: 6 -0.661095051593E+03 -0.36507E-03 -0.16324E-03 1632 0.693E-02 0.832E-02 DAV: 7 -0.661095270005E+03 -0.21841E-03 -0.18500E-04 1216 0.369E-02 0.457E-02 DAV: 8 -0.661095610251E+03 -0.34025E-03 -0.16595E-04 1280 0.258E-02 0.201E-02 DAV: 9 -0.661095738812E+03 -0.12856E-03 -0.43347E-05 1216 0.156E-02 0.764E-03 DAV: 10 -0.661095871403E+03 -0.13259E-03 -0.21127E-05 1088 0.796E-03 0.602E-03 DAV: 11 -0.661095984353E+03 -0.11295E-03 -0.12810E-05 1088 0.598E-03 0.418E-03 DAV: 12 -0.661096100912E+03 -0.11656E-03 -0.16455E-05 1088 0.694E-03 0.222E-03 DAV: 13 -0.661096144707E+03 -0.43795E-04 -0.73508E-06 1184 0.412E-03 35 F= -.67072168E+03 E0= -.67072168E+03 d E =-.223687E+00 curvature: -2.52 expect dE=-0.230E+01 dE for cont linesearch -0.545E-03 trial: gam= 0.45701 g(F)= 0.916E+00 g(S)= 0.000E+00 ort = 0.546E-01 (trialstep = 0.185E+00) search vector abs. value= 0.384E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661219522422E+03 -0.12342E+00 -0.14734E+01 1408 0.721E+00 0.187E+00 DAV: 2 -0.661249662328E+03 -0.30140E-01 -0.36221E-01 1664 0.109E+00 0.803E-01 DAV: 3 -0.661246165114E+03 0.34972E-02 -0.10878E-02 1792 0.226E-01 0.375E-01 DAV: 4 -0.661245195885E+03 0.96923E-03 -0.49648E-03 1664 0.152E-01 0.118E-01 DAV: 5 -0.661245135057E+03 0.60828E-04 -0.92916E-04 1760 0.679E-02 36 F= -.67086231E+03 E0= -.67086231E+03 d E =-.140635E+00 trial-energy change: -0.140635 1 .order -0.141099 -0.174070 -0.108128 step: 0.5303(harm= 0.4885) dis= 0.03134 next Energy= -670.960156 (dE=-0.238E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661250207954E+03 -0.50121E-02 -0.51322E+01 1408 0.135E+01 0.365E+00 DAV: 2 -0.661356589125E+03 -0.10638E+00 -0.12744E+00 1664 0.205E+00 0.151E+00 DAV: 3 -0.661343889102E+03 0.12700E-01 -0.39115E-02 1792 0.431E-01 0.698E-01 DAV: 4 -0.661340532884E+03 0.33562E-02 -0.17101E-02 1664 0.286E-01 0.223E-01 DAV: 5 -0.661340324486E+03 0.20840E-03 -0.33285E-03 1792 0.130E-01 0.118E-01 DAV: 6 -0.661340285193E+03 0.39292E-04 -0.64729E-04 1664 0.491E-02 37 F= -.67094180E+03 E0= -.67094180E+03 d E =-.220125E+00 curvature: -0.98 expect dE=-0.966E+00 dE for cont linesearch -0.351E-02 trial: gam= 1.27482 g(F)= 0.988E+00 g(S)= 0.000E+00 ort =-0.117E+00 (trialstep = 0.141E+00) search vector abs. value= 0.693E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661413092501E+03 -0.72768E-01 -0.16108E+01 1408 0.751E+00 0.179E+00 DAV: 2 -0.661446022382E+03 -0.32930E-01 -0.39078E-01 1664 0.113E+00 0.955E-01 DAV: 3 -0.661442839382E+03 0.31830E-02 -0.11249E-02 1792 0.228E-01 0.462E-01 DAV: 4 -0.661442284377E+03 0.55501E-03 -0.60559E-03 1632 0.160E-01 0.137E-01 DAV: 5 -0.661442323548E+03 -0.39172E-04 -0.10509E-03 1728 0.743E-02 0.711E-02 DAV: 6 -0.661442389852E+03 -0.66303E-04 -0.24243E-04 1504 0.295E-02 38 F= -.67103754E+03 E0= -.67103754E+03 d E =-.957361E-01 trial-energy change: -0.095736 1 .order -0.095115 -0.118035 -0.072195 step: 0.3273(harm= 0.3626) dis= 0.02844 next Energy= -671.086793 (dE=-0.145E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661454233077E+03 -0.11910E-01 -0.28270E+01 1408 0.997E+00 0.240E+00 DAV: 2 -0.661512316567E+03 -0.58083E-01 -0.68977E-01 1664 0.150E+00 0.128E+00 DAV: 3 -0.661506535920E+03 0.57806E-02 -0.19984E-02 1792 0.303E-01 0.618E-01 DAV: 4 -0.661505485088E+03 0.10508E-02 -0.11032E-02 1568 0.213E-01 0.178E-01 DAV: 5 -0.661505468575E+03 0.16512E-04 -0.19000E-03 1792 0.986E-02 0.934E-02 DAV: 6 -0.661505526635E+03 -0.58059E-04 -0.41147E-04 1600 0.377E-02 39 F= -.67109223E+03 E0= -.67109223E+03 d E =-.150425E+00 curvature: -1.46 expect dE=-0.107E+01 dE for cont linesearch -0.972E-03 trial: gam= 0.33865 g(F)= 0.730E+00 g(S)= 0.000E+00 ort = 0.679E-01 (trialstep = 0.178E+00) search vector abs. value= 0.157E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661592835056E+03 -0.87366E-01 -0.65171E+00 1408 0.478E+00 0.162E+00 DAV: 2 -0.661608898742E+03 -0.16064E-01 -0.20034E-01 1664 0.798E-01 0.572E-01 DAV: 3 -0.661606795352E+03 0.21034E-02 -0.61486E-03 1728 0.170E-01 0.279E-01 DAV: 4 -0.661606228381E+03 0.56697E-03 -0.22477E-03 1600 0.107E-01 0.918E-02 DAV: 5 -0.661606255117E+03 -0.26736E-04 -0.53415E-04 1792 0.515E-02 40 F= -.67119447E+03 E0= -.67119447E+03 d E =-.102246E+00 trial-energy change: -0.102246 1 .order -0.102241 -0.134147 -0.070336 step: 0.3744(harm= 0.3744) dis= 0.01748 next Energy= -671.233233 (dE=-0.141E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661628029559E+03 -0.21801E-01 -0.79076E+00 1408 0.527E+00 0.175E+00 DAV: 2 -0.661647484983E+03 -0.19455E-01 -0.24514E-01 1664 0.881E-01 0.619E-01 DAV: 3 -0.661644695015E+03 0.27900E-02 -0.74097E-03 1792 0.188E-01 0.287E-01 DAV: 4 -0.661643876008E+03 0.81901E-03 -0.26923E-03 1600 0.119E-01 0.977E-02 DAV: 5 -0.661643869374E+03 0.66337E-05 -0.69510E-04 1824 0.591E-02 41 F= -.67123371E+03 E0= -.67123371E+03 d E =-.141484E+00 curvature: -0.39 expect dE=-0.158E+00 dE for cont linesearch -0.149E-04 trial: gam= 0.61493 g(F)= 0.406E+00 g(S)= 0.000E+00 ort = 0.774E-02 (trialstep = 0.217E+00) search vector abs. value= 0.101E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661701120913E+03 -0.57245E-01 -0.65653E+00 1408 0.484E+00 0.163E+00 DAV: 2 -0.661716273897E+03 -0.15153E-01 -0.18214E-01 1664 0.755E-01 0.664E-01 DAV: 3 -0.661714526867E+03 0.17470E-02 -0.59078E-03 1792 0.163E-01 0.314E-01 DAV: 4 -0.661714286312E+03 0.24055E-03 -0.23969E-03 1632 0.105E-01 0.932E-02 DAV: 5 -0.661714365508E+03 -0.79196E-04 -0.44027E-04 1632 0.446E-02 42 F= -.67130365E+03 E0= -.67130365E+03 d E =-.699419E-01 trial-energy change: -0.069942 1 .order -0.069971 -0.089220 -0.050722 step: 0.5038(harm= 0.5038) dis= 0.01675 next Energy= -671.337094 (dE=-0.103E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661725457990E+03 -0.11172E-01 -0.11381E+01 1408 0.637E+00 0.205E+00 DAV: 2 -0.661751880646E+03 -0.26423E-01 -0.31778E-01 1664 0.996E-01 0.883E-01 DAV: 3 -0.661748810081E+03 0.30706E-02 -0.10053E-02 1856 0.213E-01 0.422E-01 DAV: 4 -0.661748255344E+03 0.55474E-03 -0.43325E-03 1664 0.141E-01 0.122E-01 DAV: 5 -0.661748313532E+03 -0.58188E-04 -0.80172E-04 1760 0.599E-02 43 F= -.67133683E+03 E0= -.67133683E+03 d E =-.103118E+00 curvature: -0.62 expect dE=-0.286E+00 dE for cont linesearch -0.930E-06 trial: gam= 1.12542 g(F)= 0.462E+00 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.159E+00) search vector abs. value= 0.174E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661803755091E+03 -0.55500E-01 -0.57792E+00 1408 0.454E+00 0.988E-01 DAV: 2 -0.661816027156E+03 -0.12272E-01 -0.14034E-01 1664 0.672E-01 0.394E-01 DAV: 3 -0.661814985334E+03 0.10418E-02 -0.34015E-03 1760 0.128E-01 0.223E-01 DAV: 4 -0.661814701362E+03 0.28397E-03 -0.19632E-03 1600 0.101E-01 0.684E-02 DAV: 5 -0.661814739973E+03 -0.38611E-04 -0.39870E-04 1696 0.454E-02 44 F= -.67140180E+03 E0= -.67140180E+03 d E =-.649687E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.064969 1 .order -0.064956 -0.073717 -0.056196 step: 0.6360(harm= 0.6690) dis= 0.02565 next Energy= -671.491902 (dE=-0.155E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661810952779E+03 0.37486E-02 -0.51996E+01 1408 0.136E+01 0.296E+00 DAV: 2 -0.661921939156E+03 -0.11099E+00 -0.12781E+00 1664 0.202E+00 0.120E+00 DAV: 3 -0.661912004497E+03 0.99347E-02 -0.31799E-02 1792 0.388E-01 0.693E-01 DAV: 4 -0.661908514718E+03 0.34898E-02 -0.17549E-02 1568 0.305E-01 0.219E-01 DAV: 5 -0.661908468141E+03 0.46577E-04 -0.37236E-03 1792 0.141E-01 0.117E-01 DAV: 6 -0.661908506836E+03 -0.38695E-04 -0.81210E-04 1632 0.552E-02 45 F= -.67149079E+03 E0= -.67149079E+03 d E =-.153961E+00 curvature: -1.25 expect dE=-0.671E+00 dE for cont linesearch -0.327E-03 trial: gam= 1.09152 g(F)= 0.536E+00 g(S)= 0.000E+00 ort = 0.213E-01 (trialstep = 0.167E+00) search vector abs. value= 0.266E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661974121946E+03 -0.65654E-01 -0.95126E+00 1408 0.578E+00 0.115E+00 DAV: 2 -0.661994380277E+03 -0.20258E-01 -0.23354E-01 1664 0.872E-01 0.546E-01 DAV: 3 -0.661992748663E+03 0.16316E-02 -0.53082E-03 1792 0.163E-01 0.304E-01 DAV: 4 -0.661992253460E+03 0.49520E-03 -0.36333E-03 1600 0.139E-01 0.925E-02 DAV: 5 -0.661992314825E+03 -0.61365E-04 -0.75737E-04 1664 0.648E-02 46 F= -.67157157E+03 E0= -.67157157E+03 d E =-.807825E-01 trial-energy change: -0.080782 1 .order -0.080985 -0.093267 -0.068702 step: 0.6331(harm= 0.6331) dis= 0.03302 next Energy= -671.667847 (dE=-0.177E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661951335075E+03 0.40918E-01 -0.74350E+01 1408 0.161E+01 0.333E+00 DAV: 2 -0.662111584934E+03 -0.16025E+00 -0.18387E+00 1664 0.244E+00 0.154E+00 DAV: 3 -0.662097576588E+03 0.14008E-01 -0.43210E-02 1792 0.467E-01 0.829E-01 DAV: 4 -0.662093169445E+03 0.44071E-02 -0.28241E-02 1632 0.374E-01 0.265E-01 DAV: 5 -0.662093050390E+03 0.11905E-03 -0.54097E-03 1728 0.173E-01 0.140E-01 DAV: 6 -0.662093151018E+03 -0.10063E-03 -0.13016E-03 1664 0.690E-02 0.705E-02 DAV: 7 -0.662093284792E+03 -0.13377E-03 -0.13663E-04 1216 0.357E-02 0.385E-02 DAV: 8 -0.662093540753E+03 -0.25596E-03 -0.17131E-04 1280 0.333E-02 0.179E-02 DAV: 9 -0.662093703011E+03 -0.16226E-03 -0.57689E-05 1152 0.193E-02 0.112E-02 DAV: 10 -0.662093861497E+03 -0.15849E-03 -0.24731E-05 1088 0.123E-02 0.788E-03 DAV: 11 -0.662094085499E+03 -0.22400E-03 -0.31697E-05 1120 0.149E-02 0.610E-03 DAV: 12 -0.662094199581E+03 -0.11408E-03 -0.24958E-05 1152 0.100E-02 0.375E-03 DAV: 13 -0.662094255595E+03 -0.56014E-04 -0.76173E-06 1120 0.535E-03 47 F= -.67166400E+03 E0= -.67166400E+03 d E =-.173213E+00 curvature: -1.50 expect dE=-0.123E+01 dE for cont linesearch -0.169E-03 trial: gam= 1.63259 g(F)= 0.819E+00 g(S)= 0.000E+00 ort =-0.173E-01 (trialstep = 0.881E-01) search vector abs. value= 0.785E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662149131845E+03 -0.54932E-01 -0.71452E+00 1408 0.499E+00 0.943E-01 DAV: 2 -0.662164716235E+03 -0.15584E-01 -0.17626E-01 1632 0.753E-01 0.483E-01 DAV: 3 -0.662163753291E+03 0.96294E-03 -0.39334E-03 1792 0.134E-01 0.271E-01 DAV: 4 -0.662163508809E+03 0.24448E-03 -0.26572E-03 1600 0.110E-01 0.848E-02 DAV: 5 -0.662163502114E+03 0.66950E-05 -0.48186E-04 1632 0.517E-02 48 F= -.67172832E+03 E0= -.67172832E+03 d E =-.643192E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.064319 1 .order -0.064427 -0.069679 -0.059176 step: 0.3523(harm= 0.5843) dis= 0.03168 next Energy= -671.895130 (dE=-0.231E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662176693660E+03 -0.13185E-01 -0.64289E+01 1408 0.150E+01 0.290E+00 DAV: 2 -0.662319068768E+03 -0.14238E+00 -0.16032E+00 1664 0.226E+00 0.144E+00 DAV: 3 -0.662310037270E+03 0.90315E-02 -0.36185E-02 1792 0.409E-01 0.791E-01 DAV: 4 -0.662307789060E+03 0.22482E-02 -0.23890E-02 1632 0.326E-01 0.248E-01 DAV: 5 -0.662307671010E+03 0.11805E-03 -0.43820E-03 1792 0.155E-01 0.125E-01 DAV: 6 -0.662307782355E+03 -0.11135E-03 -0.10421E-03 1600 0.599E-02 0.591E-02 DAV: 7 -0.662307817892E+03 -0.35536E-04 -0.90835E-05 1184 0.273E-02 49 F= -.67185692E+03 E0= -.67185692E+03 d E =-.192915E+00 curvature: -2.27 expect dE=-0.121E+01 dE for cont linesearch -0.260E-01 ZBRENT: increasing intervall opt : 0.8807 next Energy= -671.819154 (dE=-0.155E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661763979811E+03 0.54380E+00 -0.25733E+02 1408 0.299E+01 0.601E+00 DAV: 2 -0.662353850721E+03 -0.58987E+00 -0.66276E+00 1664 0.459E+00 0.288E+00 DAV: 3 -0.662314703531E+03 0.39147E-01 -0.15837E-01 1792 0.853E-01 0.155E+00 DAV: 4 -0.662305548291E+03 0.91552E-02 -0.99178E-02 1664 0.662E-01 0.520E-01 DAV: 5 -0.662305036575E+03 0.51172E-03 -0.17167E-02 1792 0.300E-01 0.274E-01 DAV: 6 -0.662305359353E+03 -0.32278E-03 -0.40746E-03 1600 0.119E-01 0.123E-01 DAV: 7 -0.662305450211E+03 -0.90858E-04 -0.45490E-04 1696 0.559E-02 50 F= -.67181983E+03 E0= -.67181983E+03 d E =-.155827E+00 curvature: 3.29 expect dE= 0.825E+01 dE for cont linesearch 0.845E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5640 next Energy= -671.888698 (dE=-0.225E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662165915547E+03 0.13944E+00 -0.92460E+01 1408 0.180E+01 0.335E+00 DAV: 2 -0.662371413406E+03 -0.20550E+00 -0.23240E+00 1664 0.273E+00 0.184E+00 DAV: 3 -0.662359614213E+03 0.11799E-01 -0.51319E-02 1792 0.474E-01 0.119E+00 DAV: 4 -0.662355494973E+03 0.41192E-02 -0.43631E-02 1664 0.445E-01 0.340E-01 DAV: 5 -0.662355041713E+03 0.45326E-03 -0.88508E-03 1824 0.216E-01 0.187E-01 DAV: 6 -0.662355125043E+03 -0.83330E-04 -0.22088E-03 1664 0.849E-02 0.893E-02 DAV: 7 -0.662355069391E+03 0.55652E-04 -0.28392E-04 1568 0.431E-02 51 F= -.67189068E+03 E0= -.67189068E+03 d E =-.226682E+00 curvature: -1.24 expect dE=-0.119E+01 dE for cont linesearch -0.189E-04 trial: gam= 1.04983 g(F)= 0.963E+00 g(S)= 0.000E+00 ort = 0.110E-01 (trialstep = 0.149E+00) search vector abs. value= 0.964E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662440094937E+03 -0.84970E-01 -0.23494E+01 1408 0.902E+00 0.162E+00 DAV: 2 -0.662492142497E+03 -0.52048E-01 -0.58373E-01 1600 0.136E+00 0.703E-01 DAV: 3 -0.662488856817E+03 0.32857E-02 -0.12661E-02 1792 0.245E-01 0.409E-01 DAV: 4 -0.662487899563E+03 0.95725E-03 -0.76085E-03 1664 0.187E-01 0.148E-01 DAV: 5 -0.662487849651E+03 0.49911E-04 -0.14948E-03 1952 0.914E-02 0.668E-02 DAV: 6 -0.662487859930E+03 -0.10279E-04 -0.23436E-04 1472 0.289E-02 52 F= -.67201482E+03 E0= -.67201482E+03 d E =-.124132E+00 trial-energy change: -0.124132 1 .order -0.123824 -0.145527 -0.102122 step: 0.5004(harm= 0.5004) dis= 0.04865 next Energy= -672.134641 (dE=-0.244E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662358994933E+03 0.12885E+00 -0.13009E+02 1408 0.212E+01 0.382E+00 DAV: 2 -0.662658032293E+03 -0.29904E+00 -0.33646E+00 1664 0.325E+00 0.167E+00 DAV: 3 -0.662639524908E+03 0.18507E-01 -0.74188E-02 1792 0.588E-01 0.986E-01 DAV: 4 -0.662633797162E+03 0.57277E-02 -0.44099E-02 1664 0.454E-01 0.373E-01 DAV: 5 -0.662633549764E+03 0.24740E-03 -0.84965E-03 1888 0.222E-01 0.164E-01 DAV: 6 -0.662633692988E+03 -0.14322E-03 -0.16661E-03 1696 0.787E-02 0.788E-02 DAV: 7 -0.662633737137E+03 -0.44149E-04 -0.17169E-04 1216 0.379E-02 53 F= -.67213946E+03 E0= -.67213946E+03 d E =-.248775E+00 curvature: -2.47 expect dE=-0.265E+01 dE for cont linesearch -0.166E-03 trial: gam= 1.10030 g(F)= 0.107E+01 g(S)= 0.000E+00 ort = 0.254E-01 (trialstep = 0.165E+00) search vector abs. value= 0.128E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662713184005E+03 -0.79491E-01 -0.40387E+01 1408 0.118E+01 0.214E+00 DAV: 2 -0.662801223063E+03 -0.88039E-01 -0.99386E-01 1664 0.176E+00 0.115E+00 DAV: 3 -0.662795099424E+03 0.61236E-02 -0.20754E-02 1760 0.310E-01 0.733E-01 DAV: 4 -0.662793221498E+03 0.18779E-02 -0.21231E-02 1600 0.322E-01 0.189E-01 DAV: 5 -0.662793140867E+03 0.80631E-04 -0.43068E-03 1728 0.145E-01 0.121E-01 DAV: 6 -0.662793227865E+03 -0.86998E-04 -0.12765E-03 1568 0.628E-02 0.601E-02 DAV: 7 -0.662793292080E+03 -0.64215E-04 -0.11120E-04 1216 0.303E-02 54 F= -.67229247E+03 E0= -.67229247E+03 d E =-.153009E+00 trial-energy change: -0.153009 1 .order -0.153272 -0.182006 -0.124539 step: 0.5236(harm= 0.5236) dis= 0.05831 next Energy= -672.427679 (dE=-0.288E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662559376571E+03 0.23385E+00 -0.18927E+02 1408 0.256E+01 0.457E+00 DAV: 2 -0.662989343448E+03 -0.42997E+00 -0.48705E+00 1664 0.387E+00 0.255E+00 DAV: 3 -0.662960202420E+03 0.29141E-01 -0.10253E-01 1824 0.684E-01 0.165E+00 DAV: 4 -0.662950111679E+03 0.10091E-01 -0.10346E-01 1632 0.705E-01 0.447E-01 DAV: 5 -0.662949516874E+03 0.59481E-03 -0.20574E-02 1728 0.316E-01 0.269E-01 DAV: 6 -0.662949740784E+03 -0.22391E-03 -0.57229E-03 1632 0.132E-01 0.133E-01 DAV: 7 -0.662949844920E+03 -0.10414E-03 -0.63951E-04 1664 0.648E-02 0.781E-02 DAV: 8 -0.662950167209E+03 -0.32229E-03 -0.30366E-04 1632 0.402E-02 0.335E-02 DAV: 9 -0.662950396735E+03 -0.22953E-03 -0.90758E-05 1248 0.238E-02 0.135E-02 DAV: 10 -0.662950626293E+03 -0.22956E-03 -0.36118E-05 1184 0.150E-02 0.975E-03 DAV: 11 -0.662950852324E+03 -0.22603E-03 -0.31539E-05 1152 0.146E-02 0.668E-03 DAV: 12 -0.662951096292E+03 -0.24397E-03 -0.45002E-05 1152 0.170E-02 0.451E-03 DAV: 13 -0.662951190991E+03 -0.94699E-04 -0.24994E-05 1152 0.897E-03 55 F= -.67243641E+03 E0= -.67243641E+03 d E =-.296955E+00 curvature: -3.04 expect dE=-0.232E+01 dE for cont linesearch -0.191E-03 trial: gam= 0.64913 g(F)= 0.763E+00 g(S)= 0.000E+00 ort = 0.283E-01 (trialstep = 0.237E+00) search vector abs. value= 0.619E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663016773357E+03 -0.65677E-01 -0.36995E+01 1408 0.113E+01 0.240E+00 DAV: 2 -0.663101382108E+03 -0.84609E-01 -0.94724E-01 1664 0.173E+00 0.919E-01 DAV: 3 -0.663095133926E+03 0.62482E-02 -0.20730E-02 1792 0.312E-01 0.492E-01 DAV: 4 -0.663093483502E+03 0.16504E-02 -0.12044E-02 1632 0.236E-01 0.166E-01 DAV: 5 -0.663093480112E+03 0.33902E-05 -0.22716E-03 1760 0.107E-01 0.882E-02 DAV: 6 -0.663093519332E+03 -0.39220E-04 -0.43351E-04 1664 0.377E-02 56 F= -.67257071E+03 E0= -.67257071E+03 d E =-.134300E+00 trial-energy change: -0.134300 1 .order -0.134016 -0.185192 -0.082840 step: 0.4287(harm= 0.4287) dis= 0.04343 next Energy= -672.603952 (dE=-0.168E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663082253911E+03 0.11226E-01 -0.24275E+01 1408 0.916E+00 0.197E+00 DAV: 2 -0.663138066339E+03 -0.55812E-01 -0.62451E-01 1664 0.140E+00 0.750E-01 DAV: 3 -0.663133933835E+03 0.41325E-02 -0.13687E-02 1792 0.253E-01 0.401E-01 DAV: 4 -0.663132876761E+03 0.10571E-02 -0.77743E-03 1600 0.192E-01 0.133E-01 DAV: 5 -0.663132934155E+03 -0.57395E-04 -0.15129E-03 1792 0.872E-02 0.740E-02 DAV: 6 -0.663132999809E+03 -0.65654E-04 -0.26920E-04 1568 0.305E-02 57 F= -.67260377E+03 E0= -.67260377E+03 d E =-.167358E+00 curvature: -1.70 expect dE=-0.110E+01 dE for cont linesearch -0.911E-05 trial: gam= 0.84420 g(F)= 0.649E+00 g(S)= 0.000E+00 ort =-0.576E-02 (trialstep = 0.275E+00) search vector abs. value= 0.505E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663201593297E+03 -0.68659E-01 -0.37028E+01 1408 0.113E+01 0.231E+00 DAV: 2 -0.663286500937E+03 -0.84908E-01 -0.95029E-01 1664 0.173E+00 0.117E+00 DAV: 3 -0.663281518258E+03 0.49827E-02 -0.21582E-02 1856 0.314E-01 0.647E-01 DAV: 4 -0.663280438700E+03 0.10796E-02 -0.13444E-02 1632 0.233E-01 0.177E-01 DAV: 5 -0.663280410769E+03 0.27931E-04 -0.24786E-03 1792 0.115E-01 0.101E-01 DAV: 6 -0.663280513462E+03 -0.10269E-03 -0.51901E-04 1664 0.437E-02 0.493E-02 DAV: 7 -0.663280563099E+03 -0.49637E-04 -0.59200E-05 1152 0.221E-02 58 F= -.67274167E+03 E0= -.67274167E+03 d E =-.137895E+00 trial-energy change: -0.137895 1 .order -0.136959 -0.177400 -0.096519 step: 0.5630(harm= 0.6039) dis= 0.05079 next Energy= -672.793166 (dE=-0.189E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663260240705E+03 0.20273E-01 -0.40497E+01 1408 0.118E+01 0.239E+00 DAV: 2 -0.663352909620E+03 -0.92669E-01 -0.10401E+00 1664 0.181E+00 0.123E+00 DAV: 3 -0.663347343486E+03 0.55661E-02 -0.23855E-02 1856 0.330E-01 0.688E-01 DAV: 4 -0.663346000571E+03 0.13429E-02 -0.15304E-02 1664 0.250E-01 0.190E-01 DAV: 5 -0.663345942499E+03 0.58072E-04 -0.28303E-03 1824 0.122E-01 0.108E-01 DAV: 6 -0.663346033458E+03 -0.90959E-04 -0.61500E-04 1600 0.478E-02 59 F= -.67279735E+03 E0= -.67279735E+03 d E =-.193579E+00 curvature: -2.33 expect dE=-0.151E+01 dE for cont linesearch -0.321E-03 trial: gam= 0.84470 g(F)= 0.646E+00 g(S)= 0.000E+00 ort = 0.264E-01 (trialstep = 0.333E+00) search vector abs. value= 0.430E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663405083511E+03 -0.59141E-01 -0.47345E+01 1408 0.127E+01 0.274E+00 DAV: 2 -0.663514233305E+03 -0.10915E+00 -0.12273E+00 1664 0.196E+00 0.113E+00 DAV: 3 -0.663507014242E+03 0.72191E-02 -0.28763E-02 1792 0.357E-01 0.624E-01 DAV: 4 -0.663505094829E+03 0.19194E-02 -0.14630E-02 1600 0.254E-01 0.192E-01 DAV: 5 -0.663505215711E+03 -0.12088E-03 -0.28434E-03 1728 0.121E-01 0.105E-01 DAV: 6 -0.663505327502E+03 -0.11179E-03 -0.56537E-04 1632 0.456E-02 0.553E-02 DAV: 7 -0.663505422759E+03 -0.95256E-04 -0.63031E-05 1152 0.231E-02 60 F= -.67295025E+03 E0= -.67295025E+03 d E =-.152895E+00 trial-energy change: -0.152895 1 .order -0.151508 -0.222416 -0.080600 step: 0.5065(harm= 0.5220) dis= 0.03756 next Energy= -672.971469 (dE=-0.174E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663504345592E+03 0.98191E-03 -0.12899E+01 1408 0.666E+00 0.142E+00 DAV: 2 -0.663533810433E+03 -0.29465E-01 -0.33252E-01 1664 0.102E+00 0.585E-01 DAV: 3 -0.663531817900E+03 0.19925E-02 -0.78720E-03 1792 0.187E-01 0.326E-01 DAV: 4 -0.663531324701E+03 0.49320E-03 -0.41568E-03 1632 0.136E-01 0.101E-01 DAV: 5 -0.663531392536E+03 -0.67836E-04 -0.82759E-04 1696 0.655E-02 61 F= -.67297282E+03 E0= -.67297282E+03 d E =-.175473E+00 curvature: -1.67 expect dE=-0.109E+01 dE for cont linesearch -0.143E-03 trial: gam= 1.02407 g(F)= 0.652E+00 g(S)= 0.000E+00 ort = 0.192E-01 (trialstep = 0.304E+00) search vector abs. value= 0.520E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663593349101E+03 -0.62024E-01 -0.48168E+01 1408 0.129E+01 0.242E+00 DAV: 2 -0.663700273694E+03 -0.10692E+00 -0.11819E+00 1632 0.193E+00 0.982E-01 DAV: 3 -0.663693656071E+03 0.66176E-02 -0.25257E-02 1792 0.340E-01 0.587E-01 DAV: 4 -0.663691712362E+03 0.19437E-02 -0.16018E-02 1600 0.276E-01 0.186E-01 DAV: 5 -0.663691782191E+03 -0.69829E-04 -0.31055E-03 1664 0.126E-01 0.107E-01 DAV: 6 -0.663691866250E+03 -0.84059E-04 -0.86594E-04 1600 0.554E-02 62 F= -.67313053E+03 E0= -.67313053E+03 d E =-.157707E+00 trial-energy change: -0.157707 1 .order -0.158095 -0.204126 -0.112064 step: 0.6738(harm= 0.6738) dis= 0.06304 next Energy= -673.199124 (dE=-0.226E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663617739494E+03 0.74043E-01 -0.71429E+01 1408 0.157E+01 0.293E+00 DAV: 2 -0.663777186356E+03 -0.15945E+00 -0.17636E+00 1664 0.236E+00 0.119E+00 DAV: 3 -0.663767203064E+03 0.99833E-02 -0.38019E-02 1792 0.416E-01 0.693E-01 DAV: 4 -0.663764174800E+03 0.30283E-02 -0.22889E-02 1664 0.331E-01 0.233E-01 DAV: 5 -0.663764292773E+03 -0.11797E-03 -0.44356E-03 1664 0.151E-01 0.133E-01 DAV: 6 -0.663764392655E+03 -0.99882E-04 -0.11572E-03 1632 0.654E-02 0.691E-02 DAV: 7 -0.663764509975E+03 -0.11732E-03 -0.12575E-04 1184 0.363E-02 0.370E-02 DAV: 8 -0.663764717219E+03 -0.20724E-03 -0.13030E-04 1120 0.328E-02 0.159E-02 DAV: 9 -0.663764851161E+03 -0.13394E-03 -0.63416E-05 1152 0.204E-02 0.104E-02 DAV: 10 -0.663764980387E+03 -0.12923E-03 -0.26491E-05 1120 0.136E-02 0.915E-03 DAV: 11 -0.663765116228E+03 -0.13584E-03 -0.21010E-05 1152 0.129E-02 0.527E-03 DAV: 12 -0.663765222937E+03 -0.10671E-03 -0.21995E-05 1120 0.124E-02 0.305E-03 DAV: 13 -0.663765271184E+03 -0.48247E-04 -0.12793E-05 1184 0.683E-03 63 F= -.67319976E+03 E0= -.67319976E+03 d E =-.226938E+00 curvature: -2.61 expect dE=-0.282E+01 dE for cont linesearch -0.107E-04 trial: gam= 1.59683 g(F)= 0.108E+01 g(S)= 0.000E+00 ort = 0.463E-02 (trialstep = 0.137E+00) search vector abs. value= 0.143E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663849743777E+03 -0.84521E-01 -0.25013E+01 1408 0.925E+00 0.148E+00 DAV: 2 -0.663904345688E+03 -0.54602E-01 -0.60677E-01 1664 0.138E+00 0.702E-01 DAV: 3 -0.663901477848E+03 0.28678E-02 -0.12364E-02 1792 0.235E-01 0.437E-01 DAV: 4 -0.663900584949E+03 0.89290E-03 -0.86549E-03 1600 0.193E-01 0.145E-01 DAV: 5 -0.663900564114E+03 0.20835E-04 -0.16220E-03 1664 0.966E-02 0.706E-02 DAV: 6 -0.663900624941E+03 -0.60828E-04 -0.44002E-04 1632 0.392E-02 64 F= -.67333337E+03 E0= -.67333337E+03 d E =-.133605E+00 trial-energy change: -0.133605 1 .order -0.132994 -0.149066 -0.116922 step: 0.4903(harm= 0.6347) dis= 0.09730 next Energy= -673.494875 (dE=-0.295E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663750478451E+03 0.15009E+00 -0.16667E+02 1408 0.239E+01 0.376E+00 DAV: 2 -0.664129514559E+03 -0.37904E+00 -0.42196E+00 1664 0.363E+00 0.186E+00 DAV: 3 -0.664110145075E+03 0.19369E-01 -0.87882E-02 1792 0.620E-01 0.119E+00 DAV: 4 -0.664103957578E+03 0.61875E-02 -0.60144E-02 1664 0.509E-01 0.399E-01 DAV: 5 -0.664103862535E+03 0.95043E-04 -0.11374E-02 1728 0.256E-01 0.190E-01 DAV: 6 -0.664104226108E+03 -0.36357E-03 -0.27622E-03 1600 0.999E-02 0.102E-01 DAV: 7 -0.664104367900E+03 -0.14179E-03 -0.34821E-04 1504 0.489E-02 0.566E-02 DAV: 8 -0.664104640359E+03 -0.27246E-03 -0.20541E-04 1504 0.357E-02 0.240E-02 DAV: 9 -0.664104827704E+03 -0.18735E-03 -0.73092E-05 1120 0.244E-02 0.118E-02 DAV: 10 -0.664105012993E+03 -0.18529E-03 -0.42846E-05 1120 0.162E-02 0.987E-03 DAV: 11 -0.664105184024E+03 -0.17103E-03 -0.22843E-05 1152 0.130E-02 0.658E-03 DAV: 12 -0.664105353499E+03 -0.16948E-03 -0.31948E-05 1120 0.147E-02 0.363E-03 DAV: 13 -0.664105412477E+03 -0.58978E-04 -0.17013E-05 1184 0.750E-03 65 F= -.67353047E+03 E0= -.67353047E+03 d E =-.330703E+00 curvature: -3.83 expect dE=-0.257E+01 dE for cont linesearch -0.165E-01 ZBRENT: extrapolating opt : 0.6352 next Energy= -673.548451 (dE=-0.349E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664069424652E+03 0.35929E-01 -0.28024E+01 1408 0.983E+00 0.154E+00 DAV: 2 -0.664130529195E+03 -0.61105E-01 -0.68191E-01 1664 0.147E+00 0.750E-01 DAV: 3 -0.664127354025E+03 0.31752E-02 -0.13974E-02 1792 0.249E-01 0.460E-01 DAV: 4 -0.664126351075E+03 0.10029E-02 -0.97491E-03 1632 0.205E-01 0.152E-01 DAV: 5 -0.664126328288E+03 0.22787E-04 -0.17634E-03 1696 0.101E-01 0.763E-02 DAV: 6 -0.664126391938E+03 -0.63650E-04 -0.49082E-04 1600 0.420E-02 66 F= -.67354671E+03 E0= -.67354671E+03 d E =-.346952E+00 curvature: -4.18 expect dE=-0.408E+01 dE for cont linesearch -0.200E-03 trial: gam= 0.78967 g(F)= 0.976E+00 g(S)= 0.000E+00 ort =-0.262E-01 (trialstep = 0.237E+00) search vector abs. value= 0.988E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664207197732E+03 -0.80869E-01 -0.49416E+01 1408 0.130E+01 0.242E+00 DAV: 2 -0.664322079657E+03 -0.11488E+00 -0.12664E+00 1664 0.200E+00 0.101E+00 DAV: 3 -0.664315911830E+03 0.61678E-02 -0.27683E-02 1824 0.352E-01 0.551E-01 DAV: 4 -0.664314397451E+03 0.15144E-02 -0.14597E-02 1632 0.246E-01 0.195E-01 DAV: 5 -0.664314402789E+03 -0.53385E-05 -0.25300E-03 1760 0.123E-01 0.932E-02 DAV: 6 -0.664314507546E+03 -0.10476E-03 -0.60204E-04 1600 0.473E-02 0.510E-02 DAV: 7 -0.664314569283E+03 -0.61737E-04 -0.60055E-05 1152 0.235E-02 67 F= -.67372303E+03 E0= -.67372303E+03 d E =-.176320E+00 trial-energy change: -0.176320 1 .order -0.175443 -0.226010 -0.124876 step: 0.4997(harm= 0.5286) dis= 0.07788 next Energy= -673.793703 (dE=-0.247E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664267919728E+03 0.46588E-01 -0.61143E+01 1408 0.145E+01 0.268E+00 DAV: 2 -0.664411127360E+03 -0.14321E+00 -0.15818E+00 1696 0.223E+00 0.115E+00 DAV: 3 -0.664402890901E+03 0.82365E-02 -0.33938E-02 1792 0.389E-01 0.640E-01 DAV: 4 -0.664400810771E+03 0.20801E-02 -0.18797E-02 1632 0.278E-01 0.218E-01 DAV: 5 -0.664400791326E+03 0.19445E-04 -0.32810E-03 1760 0.140E-01 0.103E-01 DAV: 6 -0.664400902075E+03 -0.11075E-03 -0.73933E-04 1632 0.522E-02 0.581E-02 DAV: 7 -0.664400967573E+03 -0.65498E-04 -0.77878E-05 1120 0.261E-02 68 F= -.67379440E+03 E0= -.67379440E+03 d E =-.247687E+00 curvature: -2.71 expect dE=-0.209E+01 dE for cont linesearch -0.489E-04 trial: gam= 0.73735 g(F)= 0.772E+00 g(S)= 0.000E+00 ort = 0.134E-01 (trialstep = 0.289E+00) search vector abs. value= 0.616E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664477626499E+03 -0.76724E-01 -0.50198E+01 1408 0.131E+01 0.279E+00 DAV: 2 -0.664591571168E+03 -0.11394E+00 -0.12908E+00 1728 0.201E+00 0.128E+00 DAV: 3 -0.664583078937E+03 0.84922E-02 -0.30420E-02 1792 0.364E-01 0.673E-01 DAV: 4 -0.664580971575E+03 0.21074E-02 -0.17936E-02 1632 0.270E-01 0.209E-01 DAV: 5 -0.664580858393E+03 0.11318E-03 -0.32725E-03 1792 0.131E-01 0.113E-01 DAV: 6 -0.664580877063E+03 -0.18670E-04 -0.70014E-04 1600 0.508E-02 69 F= -.67395800E+03 E0= -.67395800E+03 d E =-.163593E+00 trial-energy change: -0.163593 1 .order -0.162667 -0.226043 -0.099292 step: 0.4997(harm= 0.5157) dis= 0.06314 next Energy= -673.994504 (dE=-0.200E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664577308713E+03 0.35497E-02 -0.26652E+01 1408 0.955E+00 0.199E+00 DAV: 2 -0.664637792543E+03 -0.60484E-01 -0.68653E-01 1696 0.146E+00 0.950E-01 DAV: 3 -0.664633396634E+03 0.43959E-02 -0.16271E-02 1760 0.266E-01 0.533E-01 DAV: 4 -0.664632082779E+03 0.13139E-02 -0.10729E-02 1664 0.215E-01 0.154E-01 DAV: 5 -0.664632009086E+03 0.73694E-04 -0.21265E-03 1728 0.104E-01 0.907E-02 DAV: 6 -0.664632023555E+03 -0.14469E-04 -0.51483E-04 1632 0.440E-02 70 F= -.67399688E+03 E0= -.67399688E+03 d E =-.202480E+00 curvature: -2.02 expect dE=-0.123E+01 dE for cont linesearch -0.155E-03 trial: gam= 0.76477 g(F)= 0.606E+00 g(S)= 0.000E+00 ort = 0.217E-01 (trialstep = 0.331E+00) search vector abs. value= 0.424E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664689239355E+03 -0.57230E-01 -0.48190E+01 1408 0.128E+01 0.255E+00 DAV: 2 -0.664801109627E+03 -0.11187E+00 -0.12559E+00 1664 0.197E+00 0.103E+00 DAV: 3 -0.664793535475E+03 0.75742E-02 -0.28986E-02 1792 0.357E-01 0.579E-01 DAV: 4 -0.664791014362E+03 0.25211E-02 -0.17355E-02 1600 0.273E-01 0.225E-01 DAV: 5 -0.664790967557E+03 0.46805E-04 -0.31601E-03 1696 0.128E-01 0.116E-01 DAV: 6 -0.664791054229E+03 -0.86673E-04 -0.82774E-04 1600 0.556E-02 71 F= -.67414476E+03 E0= -.67414476E+03 d E =-.147880E+00 trial-energy change: -0.147880 1 .order -0.147579 -0.206302 -0.088857 step: 0.5819(harm= 0.5819) dis= 0.06459 next Energy= -674.178074 (dE=-0.181E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664777470623E+03 0.13497E-01 -0.27613E+01 1408 0.971E+00 0.193E+00 DAV: 2 -0.664841462955E+03 -0.63992E-01 -0.71931E-01 1664 0.149E+00 0.780E-01 DAV: 3 -0.664837137772E+03 0.43252E-02 -0.16562E-02 1792 0.270E-01 0.437E-01 DAV: 4 -0.664835718613E+03 0.14192E-02 -0.10095E-02 1600 0.210E-01 0.167E-01 DAV: 5 -0.664835749146E+03 -0.30534E-04 -0.19074E-03 1696 0.988E-02 0.910E-02 DAV: 6 -0.664835848888E+03 -0.99741E-04 -0.48576E-04 1600 0.433E-02 72 F= -.67418101E+03 E0= -.67418101E+03 d E =-.184129E+00 curvature: -1.98 expect dE=-0.111E+01 dE for cont linesearch -0.467E-04 trial: gam= 0.92570 g(F)= 0.558E+00 g(S)= 0.000E+00 ort = 0.999E-02 (trialstep = 0.381E+00) search vector abs. value= 0.421E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664863124851E+03 -0.27376E-01 -0.63257E+01 1408 0.146E+01 0.265E+00 DAV: 2 -0.665010109837E+03 -0.14698E+00 -0.16720E+00 1664 0.224E+00 0.125E+00 DAV: 3 -0.665001044279E+03 0.90656E-02 -0.36651E-02 1792 0.399E-01 0.839E-01 DAV: 4 -0.664997499972E+03 0.35443E-02 -0.27673E-02 1664 0.345E-01 0.310E-01 DAV: 5 -0.664997345523E+03 0.15445E-03 -0.52991E-03 1760 0.175E-01 0.126E-01 DAV: 6 -0.664997492557E+03 -0.14703E-03 -0.13033E-03 1600 0.666E-02 0.681E-02 DAV: 7 -0.664997568569E+03 -0.76013E-04 -0.12944E-04 1248 0.313E-02 73 F= -.67433255E+03 E0= -.67433255E+03 d E =-.151537E+00 trial-energy change: -0.151537 1 .order -0.151236 -0.216233 -0.086238 step: 0.6344(harm= 0.6344) dis= 0.06658 next Energy= -674.360852 (dE=-0.180E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664974996039E+03 0.22497E-01 -0.27836E+01 1408 0.970E+00 0.174E+00 DAV: 2 -0.665038883848E+03 -0.63888E-01 -0.72965E-01 1664 0.148E+00 0.817E-01 DAV: 3 -0.665034811199E+03 0.40726E-02 -0.15937E-02 1792 0.263E-01 0.526E-01 DAV: 4 -0.665033208268E+03 0.16029E-02 -0.12155E-02 1664 0.231E-01 0.192E-01 DAV: 5 -0.665033167464E+03 0.40804E-04 -0.22981E-03 1696 0.114E-01 0.864E-02 DAV: 6 -0.665033257392E+03 -0.89927E-04 -0.64734E-04 1632 0.476E-02 74 F= -.67436145E+03 E0= -.67436145E+03 d E =-.180444E+00 curvature: -2.36 expect dE=-0.113E+01 dE for cont linesearch -0.310E-05 trial: gam= 0.88178 g(F)= 0.481E+00 g(S)= 0.000E+00 ort =-0.235E-02 (trialstep = 0.432E+00) search vector abs. value= 0.375E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665016328833E+03 0.16839E-01 -0.75142E+01 1408 0.160E+01 0.298E+00 DAV: 2 -0.665191423838E+03 -0.17510E+00 -0.19388E+00 1632 0.242E+00 0.128E+00 DAV: 3 -0.665179986055E+03 0.11438E-01 -0.42326E-02 1760 0.433E-01 0.797E-01 DAV: 4 -0.665176074735E+03 0.39113E-02 -0.28070E-02 1600 0.362E-01 0.270E-01 DAV: 5 -0.665176035894E+03 0.38841E-04 -0.53842E-03 1728 0.166E-01 0.134E-01 DAV: 6 -0.665176105128E+03 -0.69234E-04 -0.13827E-03 1600 0.695E-02 0.727E-02 DAV: 7 -0.665176162395E+03 -0.57267E-04 -0.14272E-04 1344 0.362E-02 75 F= -.67449647E+03 E0= -.67449647E+03 d E =-.135011E+00 trial-energy change: -0.135011 1 .order -0.134938 -0.206863 -0.063013 step: 0.6212(harm= 0.6212) dis= 0.05790 next Energy= -674.510194 (dE=-0.149E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665163800543E+03 0.12305E-01 -0.14442E+01 1408 0.702E+00 0.130E+00 DAV: 2 -0.665196495441E+03 -0.32695E-01 -0.36471E-01 1632 0.105E+00 0.542E-01 DAV: 3 -0.665194299213E+03 0.21962E-02 -0.79442E-03 1792 0.189E-01 0.321E-01 DAV: 4 -0.665193587772E+03 0.71144E-03 -0.53538E-03 1600 0.162E-01 0.109E-01 DAV: 5 -0.665193635504E+03 -0.47732E-04 -0.10616E-03 1728 0.731E-02 0.600E-02 DAV: 6 -0.665193694243E+03 -0.58739E-04 -0.28231E-04 1472 0.319E-02 76 F= -.67451054E+03 E0= -.67451054E+03 d E =-.149090E+00 curvature: -2.43 expect dE=-0.136E+01 dE for cont linesearch -0.586E-07 trial: gam= 1.16385 g(F)= 0.558E+00 g(S)= 0.000E+00 ort = 0.300E-03 (trialstep = 0.313E+00) search vector abs. value= 0.564E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665213249730E+03 -0.19614E-01 -0.59245E+01 1408 0.142E+01 0.233E+00 DAV: 2 -0.665345129412E+03 -0.13188E+00 -0.14726E+00 1632 0.211E+00 0.109E+00 DAV: 3 -0.665337068122E+03 0.80613E-02 -0.31266E-02 1792 0.368E-01 0.648E-01 DAV: 4 -0.665334276000E+03 0.27921E-02 -0.21374E-02 1600 0.306E-01 0.227E-01 DAV: 5 -0.665334314287E+03 -0.38287E-04 -0.37683E-03 1760 0.140E-01 0.114E-01 DAV: 6 -0.665334462956E+03 -0.14867E-03 -0.95141E-04 1600 0.580E-02 0.593E-02 DAV: 7 -0.665334569602E+03 -0.10665E-03 -0.88807E-05 1184 0.256E-02 0.347E-02 DAV: 8 -0.665334746374E+03 -0.17677E-03 -0.83698E-05 1120 0.201E-02 0.139E-02 DAV: 9 -0.665334864525E+03 -0.11815E-03 -0.22378E-05 1152 0.119E-02 0.625E-03 DAV: 10 -0.665334977808E+03 -0.11328E-03 -0.12830E-05 1152 0.731E-03 0.588E-03 DAV: 11 -0.665335079116E+03 -0.10131E-03 -0.79094E-06 1152 0.588E-03 0.353E-03 DAV: 12 -0.665335186659E+03 -0.10754E-03 -0.98244E-06 1152 0.626E-03 0.220E-03 DAV: 13 -0.665335228148E+03 -0.41489E-04 -0.39079E-06 1152 0.347E-03 77 F= -.67464469E+03 E0= -.67464469E+03 d E =-.134149E+00 trial-energy change: -0.134149 1 .order -0.133751 -0.174554 -0.092948 step: 0.6685(harm= 0.6685) dis= 0.06914 next Energy= -674.697229 (dE=-0.187E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665235946498E+03 0.99240E-01 -0.76916E+01 1408 0.162E+01 0.265E+00 DAV: 2 -0.665408338819E+03 -0.17239E+00 -0.19290E+00 1600 0.241E+00 0.124E+00 DAV: 3 -0.665397679907E+03 0.10659E-01 -0.41446E-02 1792 0.425E-01 0.740E-01 DAV: 4 -0.665393900903E+03 0.37790E-02 -0.28985E-02 1632 0.355E-01 0.262E-01 DAV: 5 -0.665393821105E+03 0.79797E-04 -0.49653E-03 1760 0.162E-01 0.132E-01 DAV: 6 -0.665393939105E+03 -0.11800E-03 -0.14317E-03 1568 0.709E-02 0.666E-02 DAV: 7 -0.665394001364E+03 -0.62259E-04 -0.11773E-04 1248 0.293E-02 78 F= -.67469534E+03 E0= -.67469534E+03 d E =-.184796E+00 curvature: -3.38 expect dE=-0.229E+01 dE for cont linesearch -0.107E-03 trial: gam= 1.15090 g(F)= 0.677E+00 g(S)= 0.000E+00 ort =-0.134E-01 (trialstep = 0.267E+00) search vector abs. value= 0.812E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665411418091E+03 -0.17479E-01 -0.61980E+01 1408 0.144E+01 0.245E+00 DAV: 2 -0.665549811006E+03 -0.13839E+00 -0.15642E+00 1632 0.216E+00 0.110E+00 DAV: 3 -0.665541416985E+03 0.83940E-02 -0.34701E-02 1792 0.389E-01 0.635E-01 DAV: 4 -0.665538724138E+03 0.26928E-02 -0.22107E-02 1600 0.307E-01 0.237E-01 DAV: 5 -0.665538679348E+03 0.44790E-04 -0.37530E-03 1728 0.145E-01 0.115E-01 DAV: 6 -0.665538833357E+03 -0.15401E-03 -0.10999E-03 1632 0.646E-02 0.564E-02 DAV: 7 -0.665538924951E+03 -0.91593E-04 -0.10577E-04 1184 0.287E-02 79 F= -.67483059E+03 E0= -.67483059E+03 d E =-.135251E+00 trial-energy change: -0.135251 1 .order -0.134694 -0.176509 -0.092879 step: 0.5405(harm= 0.5627) dis= 0.06792 next Energy= -674.878907 (dE=-0.184E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665463585575E+03 0.75248E-01 -0.65498E+01 1408 0.148E+01 0.253E+00 DAV: 2 -0.665610662244E+03 -0.14708E+00 -0.16653E+00 1632 0.222E+00 0.114E+00 DAV: 3 -0.665601676717E+03 0.89855E-02 -0.36858E-02 1792 0.402E-01 0.661E-01 DAV: 4 -0.665598750766E+03 0.29260E-02 -0.24152E-02 1600 0.322E-01 0.245E-01 DAV: 5 -0.665598688649E+03 0.62117E-04 -0.41313E-03 1792 0.152E-01 0.120E-01 DAV: 6 -0.665598845898E+03 -0.15725E-03 -0.11539E-03 1568 0.663E-02 0.586E-02 DAV: 7 -0.665598949174E+03 -0.10328E-03 -0.10265E-04 1216 0.285E-02 0.358E-02 DAV: 8 -0.665599118013E+03 -0.16884E-03 -0.91303E-05 1088 0.235E-02 0.151E-02 DAV: 9 -0.665599247033E+03 -0.12902E-03 -0.30970E-05 1152 0.142E-02 0.742E-03 DAV: 10 -0.665599367541E+03 -0.12051E-03 -0.16410E-05 1152 0.982E-03 0.643E-03 DAV: 11 -0.665599474529E+03 -0.10699E-03 -0.11777E-05 1152 0.795E-03 0.415E-03 DAV: 12 -0.665599576387E+03 -0.10186E-03 -0.11259E-05 1152 0.754E-03 0.232E-03 DAV: 13 -0.665599620961E+03 -0.44574E-04 -0.56814E-06 1152 0.432E-03 80 F= -.67488183E+03 E0= -.67488183E+03 d E =-.186488E+00 curvature: -3.43 expect dE=-0.191E+01 dE for cont linesearch -0.779E-04 trial: gam= 0.73596 g(F)= 0.556E+00 g(S)= 0.000E+00 ort = 0.136E-01 (trialstep = 0.321E+00) search vector abs. value= 0.497E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665630469049E+03 -0.30893E-01 -0.55251E+01 1408 0.136E+01 0.224E+00 DAV: 2 -0.665753511028E+03 -0.12304E+00 -0.13819E+00 1600 0.202E+00 0.104E+00 DAV: 3 -0.665745640345E+03 0.78707E-02 -0.29770E-02 1824 0.363E-01 0.625E-01 DAV: 4 -0.665743110601E+03 0.25297E-02 -0.21015E-02 1632 0.301E-01 0.225E-01 DAV: 5 -0.665742997130E+03 0.11347E-03 -0.38858E-03 1824 0.144E-01 0.103E-01 DAV: 6 -0.665743074323E+03 -0.77194E-04 -0.85834E-04 1632 0.556E-02 81 F= -.67502013E+03 E0= -.67502013E+03 d E =-.138304E+00 trial-energy change: -0.138304 1 .order -0.138079 -0.182018 -0.094140 step: 0.6657(harm= 0.6657) dis= 0.07024 next Energy= -675.070333 (dE=-0.189E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665668648334E+03 0.74349E-01 -0.63568E+01 1408 0.146E+01 0.239E+00 DAV: 2 -0.665812091143E+03 -0.14344E+00 -0.16068E+00 1600 0.218E+00 0.112E+00 DAV: 3 -0.665803040140E+03 0.90510E-02 -0.34076E-02 1792 0.390E-01 0.657E-01 DAV: 4 -0.665800241898E+03 0.27982E-02 -0.24233E-02 1664 0.324E-01 0.236E-01 DAV: 5 -0.665800187966E+03 0.53933E-04 -0.44297E-03 1792 0.152E-01 0.113E-01 DAV: 6 -0.665800334596E+03 -0.14663E-03 -0.10010E-03 1600 0.606E-02 0.570E-02 DAV: 7 -0.665800440761E+03 -0.10616E-03 -0.88230E-05 1120 0.274E-02 0.331E-02 DAV: 8 -0.665800613894E+03 -0.17313E-03 -0.95284E-05 1152 0.247E-02 0.141E-02 DAV: 9 -0.665800737978E+03 -0.12408E-03 -0.32443E-05 1152 0.157E-02 0.726E-03 DAV: 10 -0.665800841514E+03 -0.10354E-03 -0.15922E-05 1088 0.998E-03 0.620E-03 DAV: 11 -0.665800927869E+03 -0.86355E-04 -0.89286E-06 1152 0.747E-03 82 F= -.67507294E+03 E0= -.67507294E+03 d E =-.191111E+00 curvature: -2.92 expect dE=-0.197E+01 dE for cont linesearch -0.387E-04 trial: gam= 1.19715 g(F)= 0.672E+00 g(S)= 0.000E+00 ort = 0.811E-02 (trialstep = 0.248E+00) search vector abs. value= 0.782E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665835820372E+03 -0.34979E-01 -0.51254E+01 1408 0.132E+01 0.204E+00 DAV: 2 -0.665948858475E+03 -0.11304E+00 -0.12482E+00 1600 0.191E+00 0.959E-01 DAV: 3 -0.665941796627E+03 0.70618E-02 -0.25971E-02 1824 0.336E-01 0.603E-01 DAV: 4 -0.665939514088E+03 0.22825E-02 -0.20690E-02 1600 0.298E-01 0.206E-01 DAV: 5 -0.665939426426E+03 0.87663E-04 -0.40171E-03 1856 0.141E-01 0.103E-01 DAV: 6 -0.665939512440E+03 -0.86014E-04 -0.79703E-04 1600 0.525E-02 83 F= -.67520925E+03 E0= -.67520925E+03 d E =-.136309E+00 trial-energy change: -0.136309 1 .order -0.135468 -0.169303 -0.101633 step: 0.5668(harm= 0.6210) dis= 0.07755 next Energy= -675.276250 (dE=-0.203E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665846041167E+03 0.93385E-01 -0.84657E+01 1408 0.169E+01 0.264E+00 DAV: 2 -0.666036401117E+03 -0.19036E+00 -0.21001E+00 1600 0.247E+00 0.123E+00 DAV: 3 -0.666024701153E+03 0.11700E-01 -0.44203E-02 1856 0.436E-01 0.771E-01 DAV: 4 -0.666021043793E+03 0.36574E-02 -0.34539E-02 1600 0.383E-01 0.268E-01 DAV: 5 -0.666020946619E+03 0.97174E-04 -0.65682E-03 1824 0.182E-01 0.135E-01 DAV: 6 -0.666021144784E+03 -0.19816E-03 -0.14207E-03 1632 0.701E-02 0.712E-02 DAV: 7 -0.666021262812E+03 -0.11803E-03 -0.11963E-04 1280 0.299E-02 0.420E-02 DAV: 8 -0.666021470116E+03 -0.20730E-03 -0.11601E-04 1152 0.251E-02 0.161E-02 DAV: 9 -0.666021603383E+03 -0.13327E-03 -0.32813E-05 1152 0.144E-02 0.762E-03 DAV: 10 -0.666021717089E+03 -0.11371E-03 -0.15514E-05 1120 0.836E-03 0.582E-03 DAV: 11 -0.666021814972E+03 -0.97883E-04 -0.80929E-06 1152 0.605E-03 84 F= -.67528907E+03 E0= -.67528907E+03 d E =-.216129E+00 curvature: -3.49 expect dE=-0.174E+01 dE for cont linesearch -0.249E-02 trial: gam= 0.56384 g(F)= 0.500E+00 g(S)= 0.000E+00 ort = 0.748E-01 (trialstep = 0.312E+00) search vector abs. value= 0.307E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666080135014E+03 -0.58418E-01 -0.32604E+01 1408 0.106E+01 0.217E+00 DAV: 2 -0.666152929560E+03 -0.72795E-01 -0.82603E-01 1664 0.159E+00 0.936E-01 DAV: 3 -0.666147000103E+03 0.59295E-02 -0.20389E-02 1824 0.305E-01 0.503E-01 DAV: 4 -0.666145481278E+03 0.15188E-02 -0.11184E-02 1600 0.217E-01 0.172E-01 DAV: 5 -0.666145423207E+03 0.58071E-04 -0.23016E-03 1888 0.111E-01 0.841E-02 DAV: 6 -0.666145464871E+03 -0.41664E-04 -0.38124E-04 1536 0.374E-02 85 F= -.67540822E+03 E0= -.67540822E+03 d E =-.119151E+00 trial-energy change: -0.119151 1 .order -0.118699 -0.169001 -0.068398 step: 0.5150(harm= 0.5240) dis= 0.04132 next Energy= -675.430607 (dE=-0.142E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666143346652E+03 0.20766E-02 -0.13859E+01 1408 0.689E+00 0.142E+00 DAV: 2 -0.666174199444E+03 -0.30853E-01 -0.35102E-01 1664 0.104E+00 0.620E-01 DAV: 3 -0.666171708513E+03 0.24909E-02 -0.86371E-03 1856 0.198E-01 0.336E-01 DAV: 4 -0.666171067515E+03 0.64100E-03 -0.48928E-03 1632 0.145E-01 0.107E-01 DAV: 5 -0.666171074930E+03 -0.74152E-05 -0.10251E-03 1856 0.739E-02 0.567E-02 DAV: 6 -0.666171122095E+03 -0.47165E-04 -0.17795E-04 1440 0.260E-02 86 F= -.67543097E+03 E0= -.67543097E+03 d E =-.141895E+00 curvature: -1.48 expect dE=-0.648E+00 dE for cont linesearch -0.124E-05 trial: gam= 0.95365 g(F)= 0.437E+00 g(S)= 0.000E+00 ort = 0.160E-02 (trialstep = 0.335E+00) search vector abs. value= 0.323E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666202511700E+03 -0.31437E-01 -0.40630E+01 1408 0.118E+01 0.206E+00 DAV: 2 -0.666293071631E+03 -0.90560E-01 -0.10043E+00 1664 0.174E+00 0.937E-01 DAV: 3 -0.666287280924E+03 0.57907E-02 -0.22519E-02 1824 0.316E-01 0.543E-01 DAV: 4 -0.666285723843E+03 0.15571E-02 -0.16050E-02 1632 0.262E-01 0.182E-01 DAV: 5 -0.666285670757E+03 0.53085E-04 -0.30019E-03 1824 0.120E-01 0.103E-01 DAV: 6 -0.666285743769E+03 -0.73011E-04 -0.72391E-04 1568 0.485E-02 87 F= -.67554226E+03 E0= -.67554226E+03 d E =-.111291E+00 trial-energy change: -0.111291 1 .order -0.109983 -0.146854 -0.073112 step: 0.6127(harm= 0.6669) dis= 0.04744 next Energy= -675.573339 (dE=-0.142E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666268763592E+03 0.16907E-01 -0.28046E+01 1408 0.976E+00 0.172E+00 DAV: 2 -0.666331104053E+03 -0.62340E-01 -0.69166E-01 1664 0.144E+00 0.774E-01 DAV: 3 -0.666327151782E+03 0.39523E-02 -0.15521E-02 1824 0.263E-01 0.451E-01 DAV: 4 -0.666326093110E+03 0.10587E-02 -0.11054E-02 1632 0.220E-01 0.150E-01 DAV: 5 -0.666326075016E+03 0.18094E-04 -0.21174E-03 1792 0.998E-02 0.866E-02 DAV: 6 -0.666326146989E+03 -0.71973E-04 -0.50956E-04 1600 0.405E-02 88 F= -.67557983E+03 E0= -.67557983E+03 d E =-.148867E+00 curvature: -2.39 expect dE=-0.103E+01 dE for cont linesearch -0.123E-02 trial: gam= 0.76636 g(F)= 0.432E+00 g(S)= 0.000E+00 ort = 0.407E-01 (trialstep = 0.390E+00) search vector abs. value= 0.239E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666364281916E+03 -0.38207E-01 -0.45752E+01 1408 0.126E+01 0.208E+00 DAV: 2 -0.666464464777E+03 -0.10018E+00 -0.11234E+00 1664 0.186E+00 0.944E-01 DAV: 3 -0.666457896877E+03 0.65679E-02 -0.25553E-02 1888 0.336E-01 0.579E-01 DAV: 4 -0.666455811078E+03 0.20858E-02 -0.19240E-02 1600 0.300E-01 0.191E-01 DAV: 5 -0.666455801164E+03 0.99135E-05 -0.36752E-03 1728 0.131E-01 0.112E-01 DAV: 6 -0.666455861650E+03 -0.60486E-04 -0.10178E-03 1600 0.577E-02 0.541E-02 DAV: 7 -0.666455898791E+03 -0.37141E-04 -0.86786E-05 1184 0.264E-02 89 F= -.67570839E+03 E0= -.67570839E+03 d E =-.128556E+00 trial-energy change: -0.128556 1 .order -0.128123 -0.180969 -0.075278 step: 0.6575(harm= 0.6685) dis= 0.03905 next Energy= -675.734269 (dE=-0.154E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666442037531E+03 0.13824E-01 -0.21412E+01 1408 0.862E+00 0.142E+00 DAV: 2 -0.666488474368E+03 -0.46437E-01 -0.52101E-01 1664 0.127E+00 0.645E-01 DAV: 3 -0.666485414337E+03 0.30600E-02 -0.11697E-02 1856 0.228E-01 0.396E-01 DAV: 4 -0.666484423401E+03 0.99094E-03 -0.91486E-03 1600 0.210E-01 0.129E-01 DAV: 5 -0.666484424843E+03 -0.14422E-05 -0.17786E-03 1728 0.907E-02 0.788E-02 DAV: 6 -0.666484454676E+03 -0.29833E-04 -0.48696E-04 1568 0.405E-02 90 F= -.67573593E+03 E0= -.67573593E+03 d E =-.156100E+00 curvature: -1.72 expect dE=-0.610E+00 dE for cont linesearch -0.669E-04 trial: gam= 0.92094 g(F)= 0.354E+00 g(S)= 0.000E+00 ort = 0.964E-02 (trialstep = 0.442E+00) search vector abs. value= 0.240E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666474861862E+03 0.95630E-02 -0.58009E+01 1408 0.143E+01 0.246E+00 DAV: 2 -0.666604420444E+03 -0.12956E+00 -0.14453E+00 1664 0.213E+00 0.109E+00 DAV: 3 -0.666596378503E+03 0.80419E-02 -0.33087E-02 1856 0.384E-01 0.664E-01 DAV: 4 -0.666593958785E+03 0.24197E-02 -0.22528E-02 1632 0.322E-01 0.233E-01 DAV: 5 -0.666593856527E+03 0.10226E-03 -0.43473E-03 1856 0.148E-01 0.120E-01 DAV: 6 -0.666593930829E+03 -0.74302E-04 -0.10173E-03 1632 0.577E-02 0.596E-02 DAV: 7 -0.666593947336E+03 -0.16507E-04 -0.87788E-05 1152 0.266E-02 91 F= -.67584165E+03 E0= -.67584165E+03 d E =-.105721E+00 trial-energy change: -0.105721 1 .order -0.104890 -0.160428 -0.049352 step: 0.6271(harm= 0.6389) dis= 0.03672 next Energy= -675.852021 (dE=-0.116E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666586410366E+03 0.75205E-02 -0.10135E+01 1408 0.597E+00 0.101E+00 DAV: 2 -0.666608669853E+03 -0.22259E-01 -0.24899E-01 1664 0.888E-01 0.449E-01 DAV: 3 -0.666607295014E+03 0.13748E-02 -0.57023E-03 1856 0.159E-01 0.269E-01 DAV: 4 -0.666606895013E+03 0.40000E-03 -0.39380E-03 1632 0.135E-01 0.924E-02 DAV: 5 -0.666606894231E+03 0.78144E-06 -0.73598E-04 1696 0.612E-02 92 F= -.67585275E+03 E0= -.67585275E+03 d E =-.116814E+00 curvature: -2.11 expect dE=-0.810E+00 dE for cont linesearch -0.469E-04 trial: gam= 1.04401 g(F)= 0.384E+00 g(S)= 0.000E+00 ort = 0.731E-02 (trialstep = 0.382E+00) search vector abs. value= 0.302E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666613940882E+03 -0.70459E-02 -0.52348E+01 1408 0.136E+01 0.194E+00 DAV: 2 -0.666726147083E+03 -0.11221E+00 -0.12511E+00 1664 0.199E+00 0.926E-01 DAV: 3 -0.666720386498E+03 0.57606E-02 -0.28658E-02 1856 0.351E-01 0.558E-01 DAV: 4 -0.666718216740E+03 0.21698E-02 -0.17849E-02 1632 0.287E-01 0.215E-01 DAV: 5 -0.666718098994E+03 0.11775E-03 -0.34833E-03 1856 0.132E-01 0.109E-01 DAV: 6 -0.666718152680E+03 -0.53686E-04 -0.83430E-04 1536 0.536E-02 93 F= -.67596280E+03 E0= -.67596280E+03 d E =-.110056E+00 trial-energy change: -0.110056 1 .order -0.109128 -0.149508 -0.068748 step: 0.6712(harm= 0.7063) dis= 0.04537 next Energy= -675.989304 (dE=-0.137E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666690459255E+03 0.27640E-01 -0.30247E+01 1408 0.103E+01 0.148E+00 DAV: 2 -0.666754901836E+03 -0.64443E-01 -0.71954E-01 1664 0.151E+00 0.699E-01 DAV: 3 -0.666751637526E+03 0.32643E-02 -0.16331E-02 1856 0.264E-01 0.419E-01 DAV: 4 -0.666750401463E+03 0.12361E-02 -0.10181E-02 1632 0.218E-01 0.160E-01 DAV: 5 -0.666750362670E+03 0.38793E-04 -0.19965E-03 1824 0.994E-02 0.836E-02 DAV: 6 -0.666750424207E+03 -0.61536E-04 -0.52720E-04 1536 0.425E-02 94 F= -.67599351E+03 E0= -.67599351E+03 d E =-.140762E+00 curvature: -2.69 expect dE=-0.931E+00 dE for cont linesearch -0.347E-03 trial: gam= 0.80819 g(F)= 0.346E+00 g(S)= 0.000E+00 ort = 0.197E-01 (trialstep = 0.439E+00) search vector abs. value= 0.235E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666736198034E+03 0.14165E-01 -0.57738E+01 1408 0.142E+01 0.275E+00 DAV: 2 -0.666862166019E+03 -0.12597E+00 -0.13912E+00 1664 0.208E+00 0.109E+00 DAV: 3 -0.666854025348E+03 0.81407E-02 -0.33535E-02 1856 0.382E-01 0.612E-01 DAV: 4 -0.666851709112E+03 0.23162E-02 -0.19702E-02 1600 0.301E-01 0.201E-01 DAV: 5 -0.666851647553E+03 0.61559E-04 -0.38609E-03 1856 0.136E-01 0.115E-01 DAV: 6 -0.666851691876E+03 -0.44322E-04 -0.86459E-04 1632 0.532E-02 95 F= -.67609255E+03 E0= -.67609255E+03 d E =-.990427E-01 trial-energy change: -0.099043 1 .order -0.096523 -0.159244 -0.033802 step: 0.5425(harm= 0.5579) dis= 0.03129 next Energy= -676.096548 (dE=-0.103E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666850866015E+03 0.78154E-03 -0.31889E+00 1472 0.335E+00 0.653E-01 DAV: 2 -0.666857823014E+03 -0.69570E-02 -0.76685E-02 1664 0.490E-01 0.260E-01 DAV: 3 -0.666857413544E+03 0.40947E-03 -0.18104E-03 1792 0.886E-02 0.149E-01 DAV: 4 -0.666857331576E+03 0.81968E-04 -0.10879E-03 1600 0.731E-02 0.462E-02 DAV: 5 -0.666857360337E+03 -0.28760E-04 -0.22202E-04 1536 0.336E-02 96 F= -.67609758E+03 E0= -.67609758E+03 d E =-.104073E+00 curvature: -1.78 expect dE=-0.609E+00 dE for cont linesearch -0.145E-03 trial: gam= 1.03758 g(F)= 0.343E+00 g(S)= 0.000E+00 ort = 0.138E-01 (trialstep = 0.373E+00) search vector abs. value= 0.290E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666858683151E+03 -0.13516E-02 -0.51403E+01 1408 0.134E+01 0.183E+00 DAV: 2 -0.666969276043E+03 -0.11059E+00 -0.12110E+00 1664 0.194E+00 0.841E-01 DAV: 3 -0.666963954092E+03 0.53220E-02 -0.25368E-02 1856 0.328E-01 0.515E-01 DAV: 4 -0.666961919480E+03 0.20346E-02 -0.15826E-02 1568 0.271E-01 0.188E-01 DAV: 5 -0.666961906159E+03 0.13321E-04 -0.30539E-03 1824 0.125E-01 0.962E-02 DAV: 6 -0.666961979836E+03 -0.73677E-04 -0.69322E-04 1568 0.492E-02 97 F= -.67620189E+03 E0= -.67620189E+03 d E =-.104306E+00 trial-energy change: -0.104306 1 .order -0.102241 -0.133040 -0.071441 step: 0.6877(harm= 0.8048) dis= 0.04973 next Energy= -676.233347 (dE=-0.136E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666931417592E+03 0.30489E-01 -0.36829E+01 1408 0.113E+01 0.156E+00 DAV: 2 -0.667010443043E+03 -0.79025E-01 -0.86577E-01 1664 0.165E+00 0.708E-01 DAV: 3 -0.667006725527E+03 0.37175E-02 -0.18098E-02 1856 0.277E-01 0.433E-01 DAV: 4 -0.667005314612E+03 0.14109E-02 -0.11150E-02 1632 0.229E-01 0.157E-01 DAV: 5 -0.667005326847E+03 -0.12235E-04 -0.22150E-03 1792 0.106E-01 0.812E-02 DAV: 6 -0.667005394983E+03 -0.68136E-04 -0.49213E-04 1600 0.416E-02 98 F= -.67624458E+03 E0= -.67624458E+03 d E =-.146997E+00 curvature: -3.03 expect dE=-0.914E+00 dE for cont linesearch -0.464E-02 ZBRENT: increasing intervall opt : 1.3180 next Energy= -676.207799 (dE=-0.110E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666669566269E+03 0.33576E+00 -0.14710E+02 1408 0.227E+01 0.314E+00 DAV: 2 -0.666993462706E+03 -0.32390E+00 -0.35539E+00 1664 0.332E+00 0.144E+00 DAV: 3 -0.666977582796E+03 0.15880E-01 -0.75531E-02 1824 0.565E-01 0.889E-01 DAV: 4 -0.666971362139E+03 0.62207E-02 -0.44613E-02 1600 0.457E-01 0.327E-01 DAV: 5 -0.666971321022E+03 0.41117E-04 -0.87887E-03 1856 0.211E-01 0.165E-01 DAV: 6 -0.666971512918E+03 -0.19190E-03 -0.18219E-03 1600 0.803E-02 0.824E-02 DAV: 7 -0.666971565660E+03 -0.52743E-04 -0.18797E-04 1344 0.357E-02 99 F= -.67620809E+03 E0= -.67620809E+03 d E =-.110510E+00 curvature: 23.98 expect dE= 0.272E+02 dE for cont linesearch 0.299E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8514 next Energy= -676.250034 (dE=-0.152E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666851284832E+03 0.12023E+00 -0.80639E+01 1408 0.168E+01 0.232E+00 DAV: 2 -0.667023298953E+03 -0.17201E+00 -0.18719E+00 1632 0.243E+00 0.104E+00 DAV: 3 -0.667015356841E+03 0.79421E-02 -0.38798E-02 1792 0.405E-01 0.635E-01 DAV: 4 -0.667012331108E+03 0.30257E-02 -0.23505E-02 1696 0.331E-01 0.232E-01 DAV: 5 -0.667012304546E+03 0.26562E-04 -0.47026E-03 1792 0.152E-01 0.119E-01 DAV: 6 -0.667012379080E+03 -0.74534E-04 -0.10401E-03 1664 0.593E-02 0.603E-02 DAV: 7 -0.667012363276E+03 0.15803E-04 -0.85781E-05 1184 0.252E-02 100 F= -.67625101E+03 E0= -.67625101E+03 d E =-.153427E+00 curvature: -0.44 expect dE=-0.192E+00 dE for cont linesearch -0.105E-04 trial: gam= 1.27062 g(F)= 0.439E+00 g(S)= 0.000E+00 ort = 0.834E-02 (trialstep = 0.264E+00) search vector abs. value= 0.514E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667009973141E+03 0.24059E-02 -0.45644E+01 1408 0.126E+01 0.185E+00 DAV: 2 -0.667107726154E+03 -0.97753E-01 -0.10713E+00 1632 0.183E+00 0.815E-01 DAV: 3 -0.667102964029E+03 0.47621E-02 -0.23360E-02 1792 0.314E-01 0.501E-01 DAV: 4 -0.667101225431E+03 0.17386E-02 -0.13406E-02 1632 0.253E-01 0.175E-01 DAV: 5 -0.667101219685E+03 0.57462E-05 -0.26764E-03 1760 0.115E-01 0.902E-02 DAV: 6 -0.667101239691E+03 -0.20006E-04 -0.59617E-04 1664 0.449E-02 101 F= -.67634075E+03 E0= -.67634075E+03 d E =-.897451E-01 trial-energy change: -0.089745 1 .order -0.088904 -0.118730 -0.059079 step: 0.4903(harm= 0.5258) dis= 0.05077 next Energy= -676.366566 (dE=-0.116E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667063652691E+03 0.37567E-01 -0.33502E+01 1408 0.108E+01 0.159E+00 DAV: 2 -0.667135452669E+03 -0.71800E-01 -0.78779E-01 1664 0.157E+00 0.694E-01 DAV: 3 -0.667132038717E+03 0.34140E-02 -0.17138E-02 1824 0.268E-01 0.425E-01 DAV: 4 -0.667130779802E+03 0.12589E-02 -0.97278E-03 1600 0.218E-01 0.146E-01 DAV: 5 -0.667130806271E+03 -0.26469E-04 -0.19666E-03 1760 0.984E-02 0.785E-02 DAV: 6 -0.667130841192E+03 -0.34921E-04 -0.47233E-04 1632 0.403E-02 102 F= -.67637079E+03 E0= -.67637079E+03 d E =-.119786E+00 curvature: -2.95 expect dE=-0.704E+00 dE for cont linesearch -0.768E-03 trial: gam= 0.41481 g(F)= 0.238E+00 g(S)= 0.000E+00 ort = 0.366E-01 (trialstep = 0.309E+00) search vector abs. value= 0.115E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667166014578E+03 -0.35208E-01 -0.14331E+01 1408 0.704E+00 0.117E+00 DAV: 2 -0.667196804629E+03 -0.30790E-01 -0.33893E-01 1664 0.102E+00 0.491E-01 DAV: 3 -0.667194865895E+03 0.19387E-02 -0.77475E-03 1760 0.183E-01 0.288E-01 DAV: 4 -0.667194221336E+03 0.64456E-03 -0.42311E-03 1632 0.142E-01 0.891E-02 DAV: 5 -0.667194252671E+03 -0.31335E-04 -0.82291E-04 1728 0.622E-02 103 F= -.67643290E+03 E0= -.67643290E+03 d E =-.621113E-01 trial-energy change: -0.062111 1 .order -0.061688 -0.078429 -0.044946 step: 0.6663(harm= 0.7247) dis= 0.03143 next Energy= -676.459483 (dE=-0.887E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667187298668E+03 0.69227E-02 -0.19052E+01 1408 0.811E+00 0.136E+00 DAV: 2 -0.667228182762E+03 -0.40884E-01 -0.45136E-01 1664 0.118E+00 0.570E-01 DAV: 3 -0.667225511290E+03 0.26715E-02 -0.10307E-02 1824 0.213E-01 0.332E-01 DAV: 4 -0.667224591588E+03 0.91970E-03 -0.58700E-03 1600 0.167E-01 0.103E-01 DAV: 5 -0.667224609611E+03 -0.18023E-04 -0.11301E-03 1728 0.739E-02 0.608E-02 DAV: 6 -0.667224616599E+03 -0.69882E-05 -0.26694E-04 1600 0.309E-02 104 F= -.67646165E+03 E0= -.67646165E+03 d E =-.908540E-01 curvature: -1.62 expect dE=-0.458E+00 dE for cont linesearch -0.365E-03 trial: gam= 1.23863 g(F)= 0.283E+00 g(S)= 0.000E+00 ort = 0.161E-01 (trialstep = 0.210E+00) search vector abs. value= 0.209E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667260311708E+03 -0.35702E-01 -0.11130E+01 1408 0.613E+00 0.833E-01 DAV: 2 -0.667283558691E+03 -0.23247E-01 -0.25670E-01 1664 0.880E-01 0.408E-01 DAV: 3 -0.667282362709E+03 0.11960E-02 -0.53434E-03 1824 0.148E-01 0.252E-01 DAV: 4 -0.667281829786E+03 0.53292E-03 -0.36012E-03 1600 0.131E-01 0.870E-02 DAV: 5 -0.667281834597E+03 -0.48107E-05 -0.71003E-04 1792 0.599E-02 105 F= -.67651748E+03 E0= -.67651748E+03 d E =-.558342E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.055834 1 .order -0.055862 -0.063680 -0.048044 step: 0.8393(harm= 0.8545) dis= 0.05759 next Energy= -676.591321 (dE=-0.130E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667160706413E+03 0.12112E+00 -0.99996E+01 1408 0.184E+01 0.252E+00 DAV: 2 -0.667374782732E+03 -0.21408E+00 -0.23648E+00 1664 0.267E+00 0.123E+00 DAV: 3 -0.667363193596E+03 0.11589E-01 -0.50126E-02 1824 0.460E-01 0.758E-01 DAV: 4 -0.667358050057E+03 0.51435E-02 -0.34120E-02 1600 0.401E-01 0.272E-01 DAV: 5 -0.667357910359E+03 0.13970E-03 -0.63586E-03 1792 0.181E-01 0.144E-01 DAV: 6 -0.667357900120E+03 0.10239E-04 -0.17373E-03 1632 0.806E-02 0.745E-02 DAV: 7 -0.667357888421E+03 0.11699E-04 -0.15577E-04 1376 0.371E-02 106 F= -.67658910E+03 E0= -.67658910E+03 d E =-.127451E+00 curvature: -2.95 expect dE=-0.102E+01 dE for cont linesearch -0.444E-08 trial: gam= 1.26336 g(F)= 0.345E+00 g(S)= 0.000E+00 ort =-0.562E-04 (trialstep = 0.191E+00) search vector abs. value= 0.369E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667379691651E+03 -0.21792E-01 -0.16514E+01 1408 0.745E+00 0.118E+00 DAV: 2 -0.667415073000E+03 -0.35381E-01 -0.39070E-01 1600 0.108E+00 0.511E-01 DAV: 3 -0.667413161794E+03 0.19112E-02 -0.82613E-03 1792 0.185E-01 0.306E-01 DAV: 4 -0.667412391968E+03 0.76983E-03 -0.53426E-03 1600 0.160E-01 0.103E-01 DAV: 5 -0.667412418583E+03 -0.26615E-04 -0.10493E-03 1696 0.721E-02 0.599E-02 DAV: 6 -0.667412444764E+03 -0.26181E-04 -0.29007E-04 1536 0.328E-02 107 F= -.67664343E+03 E0= -.67664343E+03 d E =-.543304E-01 trial-energy change: -0.054330 1 .order -0.054017 -0.065794 -0.042241 step: 0.5326(harm= 0.5326) dis= 0.05006 next Energy= -676.680994 (dE=-0.919E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667346091483E+03 0.66327E-01 -0.53043E+01 1408 0.134E+01 0.214E+00 DAV: 2 -0.667460896327E+03 -0.11480E+00 -0.12698E+00 1632 0.195E+00 0.924E-01 DAV: 3 -0.667454692914E+03 0.62034E-02 -0.26943E-02 1792 0.333E-01 0.556E-01 DAV: 4 -0.667452104031E+03 0.25889E-02 -0.17293E-02 1600 0.284E-01 0.186E-01 DAV: 5 -0.667452114333E+03 -0.10302E-04 -0.32756E-03 1728 0.128E-01 0.107E-01 DAV: 6 -0.667452145682E+03 -0.31349E-04 -0.92995E-04 1632 0.577E-02 108 F= -.67668259E+03 E0= -.67668259E+03 d E =-.934880E-01 curvature: -2.84 expect dE=-0.728E+00 dE for cont linesearch -0.113E-04 trial: gam= 0.66282 g(F)= 0.256E+00 g(S)= 0.000E+00 ort =-0.382E-02 (trialstep = 0.259E+00) search vector abs. value= 0.187E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667472890935E+03 -0.20777E-01 -0.15537E+01 1408 0.724E+00 0.116E+00 DAV: 2 -0.667506434696E+03 -0.33544E-01 -0.37014E-01 1664 0.106E+00 0.522E-01 DAV: 3 -0.667504673787E+03 0.17609E-02 -0.78966E-03 1824 0.183E-01 0.327E-01 DAV: 4 -0.667504105881E+03 0.56791E-03 -0.54595E-03 1600 0.161E-01 0.104E-01 DAV: 5 -0.667504151667E+03 -0.45786E-04 -0.10685E-03 1792 0.734E-02 0.588E-02 DAV: 6 -0.667504199002E+03 -0.47335E-04 -0.28087E-04 1568 0.310E-02 109 F= -.67673504E+03 E0= -.67673504E+03 d E =-.524563E-01 trial-energy change: -0.052456 1 .order -0.051723 -0.065617 -0.037829 step: 0.5259(harm= 0.6117) dis= 0.03307 next Energy= -676.755329 (dE=-0.727E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667496016438E+03 0.81352E-02 -0.16473E+01 1408 0.746E+00 0.119E+00 DAV: 2 -0.667531468450E+03 -0.35452E-01 -0.39173E-01 1664 0.110E+00 0.541E-01 DAV: 3 -0.667529535331E+03 0.19331E-02 -0.83875E-03 1824 0.189E-01 0.335E-01 DAV: 4 -0.667528874397E+03 0.66093E-03 -0.58789E-03 1664 0.166E-01 0.107E-01 DAV: 5 -0.667528891873E+03 -0.17476E-04 -0.11151E-03 1792 0.746E-02 0.613E-02 DAV: 6 -0.667528919775E+03 -0.27902E-04 -0.30002E-04 1600 0.319E-02 110 F= -.67676009E+03 E0= -.67676009E+03 d E =-.775032E-01 curvature: -2.12 expect dE=-0.431E+00 dE for cont linesearch -0.150E-02 trial: gam= 0.64248 g(F)= 0.203E+00 g(S)= 0.000E+00 ort = 0.363E-01 (trialstep = 0.312E+00) search vector abs. value= 0.102E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667562108940E+03 -0.33217E-01 -0.11728E+01 1408 0.630E+00 0.111E+00 DAV: 2 -0.667587661118E+03 -0.25552E-01 -0.28456E-01 1664 0.940E-01 0.434E-01 DAV: 3 -0.667586223762E+03 0.14374E-02 -0.63564E-03 1824 0.168E-01 0.251E-01 DAV: 4 -0.667585750880E+03 0.47288E-03 -0.36615E-03 1664 0.129E-01 0.928E-02 DAV: 5 -0.667585743657E+03 0.72236E-05 -0.68301E-04 1728 0.592E-02 111 F= -.67681715E+03 E0= -.67681715E+03 d E =-.570581E-01 trial-energy change: -0.057058 1 .order -0.056902 -0.070628 -0.043177 step: 0.8038(harm= 0.8038) dis= 0.03702 next Energy= -676.850947 (dE=-0.909E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667560261450E+03 0.25489E-01 -0.28967E+01 1408 0.991E+00 0.175E+00 DAV: 2 -0.667623668799E+03 -0.63407E-01 -0.70693E-01 1664 0.148E+00 0.689E-01 DAV: 3 -0.667619908465E+03 0.37603E-02 -0.15780E-02 1824 0.267E-01 0.396E-01 DAV: 4 -0.667618643944E+03 0.12645E-02 -0.94462E-03 1664 0.205E-01 0.148E-01 DAV: 5 -0.667618584194E+03 0.59750E-04 -0.17574E-03 1728 0.952E-02 0.752E-02 DAV: 6 -0.667618599131E+03 -0.14937E-04 -0.42205E-04 1600 0.383E-02 112 F= -.67685007E+03 E0= -.67685007E+03 d E =-.899845E-01 curvature: -1.82 expect dE=-0.474E+00 dE for cont linesearch -0.497E-04 trial: gam= 1.54574 g(F)= 0.261E+00 g(S)= 0.000E+00 ort =-0.529E-02 (trialstep = 0.156E+00) search vector abs. value= 0.269E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667637792691E+03 -0.19208E-01 -0.77772E+00 1408 0.507E+00 0.788E-01 DAV: 2 -0.667654630392E+03 -0.16838E-01 -0.18384E-01 1664 0.741E-01 0.341E-01 DAV: 3 -0.667653792642E+03 0.83775E-03 -0.37306E-03 1792 0.127E-01 0.205E-01 DAV: 4 -0.667653502272E+03 0.29037E-03 -0.26271E-03 1568 0.110E-01 0.738E-02 DAV: 5 -0.667653513938E+03 -0.11666E-04 -0.49605E-04 1696 0.491E-02 113 F= -.67688466E+03 E0= -.67688466E+03 d E =-.345848E-01 trial-energy change: -0.034585 1 .order -0.034327 -0.039529 -0.029126 step: 0.5936(harm= 0.5936) dis= 0.04314 next Energy= -676.925176 (dE=-0.751E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667569692439E+03 0.83810E-01 -0.60806E+01 1408 0.142E+01 0.222E+00 DAV: 2 -0.667703751215E+03 -0.13406E+00 -0.14654E+00 1664 0.209E+00 0.966E-01 DAV: 3 -0.667696657486E+03 0.70937E-02 -0.29988E-02 1760 0.365E-01 0.576E-01 DAV: 4 -0.667694089695E+03 0.25678E-02 -0.21593E-02 1632 0.312E-01 0.215E-01 DAV: 5 -0.667694014947E+03 0.74748E-04 -0.38721E-03 1696 0.138E-01 0.116E-01 DAV: 6 -0.667694056166E+03 -0.41219E-04 -0.12063E-03 1600 0.634E-02 0.547E-02 DAV: 7 -0.667694071006E+03 -0.14840E-04 -0.86329E-05 1120 0.256E-02 114 F= -.67692387E+03 E0= -.67692387E+03 d E =-.737946E-01 curvature: -3.15 expect dE=-0.715E+00 dE for cont linesearch -0.725E-04 trial: gam= 0.68557 g(F)= 0.227E+00 g(S)= 0.000E+00 ort =-0.786E-02 (trialstep = 0.244E+00) search vector abs. value= 0.148E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667716979264E+03 -0.22923E-01 -0.11063E+01 1408 0.608E+00 0.101E+00 DAV: 2 -0.667740800757E+03 -0.23821E-01 -0.26477E-01 1664 0.900E-01 0.422E-01 DAV: 3 -0.667739372920E+03 0.14278E-02 -0.57193E-03 1792 0.159E-01 0.258E-01 DAV: 4 -0.667738871534E+03 0.50139E-03 -0.41556E-03 1600 0.140E-01 0.890E-02 DAV: 5 -0.667738884501E+03 -0.12967E-04 -0.76215E-04 1664 0.613E-02 115 F= -.67696802E+03 E0= -.67696802E+03 d E =-.441479E-01 trial-energy change: -0.044148 1 .order -0.044056 -0.054035 -0.034077 step: 0.6597(harm= 0.6597) dis= 0.03174 next Energy= -676.997017 (dE=-0.731E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667704895293E+03 0.33976E-01 -0.32162E+01 1408 0.104E+01 0.173E+00 DAV: 2 -0.667774912444E+03 -0.70017E-01 -0.78037E-01 1664 0.154E+00 0.721E-01 DAV: 3 -0.667770599967E+03 0.43125E-02 -0.16767E-02 1760 0.277E-01 0.439E-01 DAV: 4 -0.667769114829E+03 0.14851E-02 -0.12431E-02 1632 0.239E-01 0.157E-01 DAV: 5 -0.667769069481E+03 0.45348E-04 -0.22453E-03 1728 0.107E-01 0.881E-02 DAV: 6 -0.667769098236E+03 -0.28755E-04 -0.65407E-04 1664 0.455E-02 116 F= -.67699691E+03 E0= -.67699691E+03 d E =-.730373E-01 curvature: -2.20 expect dE=-0.586E+00 dE for cont linesearch -0.961E-05 trial: gam= 1.15414 g(F)= 0.266E+00 g(S)= 0.000E+00 ort =-0.254E-02 (trialstep = 0.217E+00) search vector abs. value= 0.223E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667793728743E+03 -0.24659E-01 -0.13106E+01 1408 0.659E+00 0.103E+00 DAV: 2 -0.667821279499E+03 -0.27551E-01 -0.31430E-01 1664 0.977E-01 0.464E-01 DAV: 3 -0.667819691191E+03 0.15883E-02 -0.72422E-03 1760 0.178E-01 0.284E-01 DAV: 4 -0.667819156756E+03 0.53443E-03 -0.46884E-03 1600 0.142E-01 0.115E-01 DAV: 5 -0.667819140302E+03 0.16454E-04 -0.86548E-04 1888 0.693E-02 117 F= -.67704559E+03 E0= -.67704559E+03 d E =-.486799E-01 trial-energy change: -0.048680 1 .order -0.048417 -0.057071 -0.039764 step: 0.7147(harm= 0.7147) dis= 0.04134 next Energy= -677.091002 (dE=-0.941E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667727955490E+03 0.91201E-01 -0.68922E+01 1408 0.151E+01 0.237E+00 DAV: 2 -0.667876603526E+03 -0.14865E+00 -0.16983E+00 1664 0.226E+00 0.108E+00 DAV: 3 -0.667867548135E+03 0.90554E-02 -0.40166E-02 1792 0.420E-01 0.672E-01 DAV: 4 -0.667864290842E+03 0.32573E-02 -0.25769E-02 1600 0.328E-01 0.285E-01 DAV: 5 -0.667864015836E+03 0.27501E-03 -0.46934E-03 1888 0.165E-01 0.125E-01 DAV: 6 -0.667864113453E+03 -0.97618E-04 -0.10746E-03 1632 0.625E-02 0.610E-02 DAV: 7 -0.667864146506E+03 -0.33053E-04 -0.95036E-05 1088 0.277E-02 118 F= -.67708680E+03 E0= -.67708680E+03 d E =-.898897E-01 curvature: -3.03 expect dE=-0.770E+00 dE for cont linesearch -0.324E-03 trial: gam= 1.02823 g(F)= 0.255E+00 g(S)= 0.000E+00 ort =-0.155E-01 (trialstep = 0.273E+00) search vector abs. value= 0.258E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667865546007E+03 -0.14326E-02 -0.24531E+01 1408 0.903E+00 0.148E+00 DAV: 2 -0.667917546332E+03 -0.52000E-01 -0.58599E-01 1632 0.133E+00 0.637E-01 DAV: 3 -0.667914178734E+03 0.33676E-02 -0.13431E-02 1760 0.247E-01 0.381E-01 DAV: 4 -0.667913057766E+03 0.11210E-02 -0.94934E-03 1600 0.208E-01 0.148E-01 DAV: 5 -0.667912989608E+03 0.68158E-04 -0.18092E-03 1920 0.977E-02 0.709E-02 DAV: 6 -0.667913024690E+03 -0.35082E-04 -0.38481E-04 1504 0.372E-02 119 F= -.67713416E+03 E0= -.67713416E+03 d E =-.473689E-01 trial-energy change: -0.047369 1 .order -0.046442 -0.065233 -0.027651 step: 0.4361(harm= 0.4745) dis= 0.02540 next Energy= -677.142590 (dE=-0.558E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667907802472E+03 0.51871E-02 -0.86955E+00 1408 0.538E+00 0.883E-01 DAV: 2 -0.667926112064E+03 -0.18310E-01 -0.20664E-01 1664 0.790E-01 0.377E-01 DAV: 3 -0.667924920883E+03 0.11912E-02 -0.46637E-03 1728 0.147E-01 0.225E-01 DAV: 4 -0.667924535306E+03 0.38558E-03 -0.32597E-03 1600 0.123E-01 0.868E-02 DAV: 5 -0.667924526331E+03 0.89752E-05 -0.63649E-04 1856 0.587E-02 120 F= -.67714464E+03 E0= -.67714464E+03 d E =-.578447E-01 curvature: -2.47 expect dE=-0.385E+00 dE for cont linesearch -0.623E-03 trial: gam= 0.39544 g(F)= 0.156E+00 g(S)= 0.000E+00 ort = 0.255E-01 (trialstep = 0.306E+00) search vector abs. value= 0.579E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667951375458E+03 -0.26840E-01 -0.71160E+00 1408 0.486E+00 0.100E+00 DAV: 2 -0.667966246746E+03 -0.14871E-01 -0.17220E-01 1664 0.720E-01 0.396E-01 DAV: 3 -0.667965071480E+03 0.11753E-02 -0.46036E-03 1792 0.147E-01 0.227E-01 DAV: 4 -0.667964732477E+03 0.33900E-03 -0.29525E-03 1600 0.117E-01 0.802E-02 DAV: 5 -0.667964718830E+03 0.13647E-04 -0.56479E-04 1760 0.537E-02 121 F= -.67718415E+03 E0= -.67718415E+03 d E =-.395132E-01 trial-energy change: -0.039513 1 .order -0.039767 -0.050732 -0.028803 step: 0.7078(harm= 0.7078) dis= 0.01982 next Energy= -677.203324 (dE=-0.587E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667960399725E+03 0.43328E-02 -0.12282E+01 1408 0.639E+00 0.132E+00 DAV: 2 -0.667986107577E+03 -0.25708E-01 -0.29856E-01 1664 0.946E-01 0.523E-01 DAV: 3 -0.667983998761E+03 0.21088E-02 -0.79659E-03 1792 0.193E-01 0.299E-01 DAV: 4 -0.667983333157E+03 0.66560E-03 -0.52264E-03 1632 0.156E-01 0.105E-01 DAV: 5 -0.667983278797E+03 0.54360E-04 -0.10004E-03 1728 0.716E-02 0.596E-02 DAV: 6 -0.667983288025E+03 -0.92285E-05 -0.31953E-04 1536 0.328E-02 122 F= -.67720179E+03 E0= -.67720179E+03 d E =-.571508E-01 curvature: -1.24 expect dE=-0.272E+00 dE for cont linesearch -0.659E-04 trial: gam= 1.56185 g(F)= 0.220E+00 g(S)= 0.000E+00 ort =-0.556E-02 (trialstep = 0.139E+00) search vector abs. value= 0.162E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668002051296E+03 -0.18772E-01 -0.40005E+00 1408 0.362E+00 0.584E-01 DAV: 2 -0.668010072074E+03 -0.80208E-02 -0.91661E-02 1664 0.523E-01 0.244E-01 DAV: 3 -0.668009630495E+03 0.44158E-03 -0.22493E-03 1728 0.975E-02 0.143E-01 DAV: 4 -0.668009515816E+03 0.11468E-03 -0.13304E-03 1632 0.751E-02 0.587E-02 DAV: 5 -0.668009522723E+03 -0.69062E-05 -0.23220E-04 1568 0.353E-02 123 F= -.67722835E+03 E0= -.67722835E+03 d E =-.265615E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026562 1 .order -0.026555 -0.029257 -0.023853 step: 0.5540(harm= 0.7499) dis= 0.02495 next Energy= -677.280989 (dE=-0.792E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667986314667E+03 0.23201E-01 -0.35898E+01 1408 0.108E+01 0.176E+00 DAV: 2 -0.668059939594E+03 -0.73625E-01 -0.84452E-01 1664 0.158E+00 0.745E-01 DAV: 3 -0.668055560348E+03 0.43792E-02 -0.21169E-02 1728 0.300E-01 0.433E-01 DAV: 4 -0.668054241165E+03 0.13192E-02 -0.12755E-02 1600 0.227E-01 0.180E-01 DAV: 5 -0.668054111279E+03 0.12989E-03 -0.21784E-03 1824 0.107E-01 0.851E-02 DAV: 6 -0.668054175768E+03 -0.64489E-04 -0.59591E-04 1536 0.462E-02 124 F= -.67727399E+03 E0= -.67727399E+03 d E =-.722006E-01 curvature: -2.57 expect dE=-0.484E+00 dE for cont linesearch -0.292E-02 ZBRENT: extrapolating opt : 0.6917 next Energy= -677.276940 (dE=-0.751E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668050404099E+03 0.37072E-02 -0.39560E+00 1408 0.361E+00 0.590E-01 DAV: 2 -0.668058389196E+03 -0.79851E-02 -0.91410E-02 1664 0.523E-01 0.243E-01 DAV: 3 -0.668057949207E+03 0.43999E-03 -0.22556E-03 1760 0.976E-02 0.142E-01 DAV: 4 -0.668057843863E+03 0.10534E-03 -0.13476E-03 1600 0.748E-02 0.586E-02 DAV: 5 -0.668057857921E+03 -0.14058E-04 -0.23200E-04 1568 0.358E-02 125 F= -.67727801E+03 E0= -.67727801E+03 d E =-.762188E-01 curvature: -2.60 expect dE=-0.648E+00 dE for cont linesearch -0.147E-03 trial: gam= 0.85791 g(F)= 0.250E+00 g(S)= 0.000E+00 ort = 0.955E-02 (trialstep = 0.249E+00) search vector abs. value= 0.146E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668082977770E+03 -0.25134E-01 -0.12276E+01 1408 0.634E+00 0.110E+00 DAV: 2 -0.668108174747E+03 -0.25197E-01 -0.28925E-01 1664 0.933E-01 0.478E-01 DAV: 3 -0.668106397450E+03 0.17773E-02 -0.69150E-03 1792 0.175E-01 0.285E-01 DAV: 4 -0.668105824874E+03 0.57258E-03 -0.44308E-03 1568 0.139E-01 0.100E-01 DAV: 5 -0.668105811865E+03 0.13009E-04 -0.88842E-04 1792 0.672E-02 126 F= -.67732759E+03 E0= -.67732759E+03 d E =-.495795E-01 trial-energy change: -0.049580 1 .order -0.049878 -0.064277 -0.035480 step: 0.5561(harm= 0.5561) dis= 0.02610 next Energy= -677.349744 (dE=-0.717E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668090487639E+03 0.15337E-01 -0.18619E+01 1408 0.782E+00 0.137E+00 DAV: 2 -0.668128950577E+03 -0.38463E-01 -0.44134E-01 1664 0.115E+00 0.593E-01 DAV: 3 -0.668126191006E+03 0.27596E-02 -0.10514E-02 1792 0.217E-01 0.352E-01 DAV: 4 -0.668125275889E+03 0.91512E-03 -0.68378E-03 1664 0.174E-01 0.124E-01 DAV: 5 -0.668125248611E+03 0.27278E-04 -0.13856E-03 1792 0.833E-02 0.651E-02 DAV: 6 -0.668125296264E+03 -0.47653E-04 -0.32409E-04 1536 0.330E-02 127 F= -.67734917E+03 E0= -.67734917E+03 d E =-.711576E-01 curvature: -1.57 expect dE=-0.277E+00 dE for cont linesearch -0.231E-05 trial: gam= 0.77941 g(F)= 0.176E+00 g(S)= 0.000E+00 ort =-0.147E-02 (trialstep = 0.311E+00) search vector abs. value= 0.106E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668141537604E+03 -0.16289E-01 -0.12992E+01 1408 0.661E+00 0.112E+00 DAV: 2 -0.668168165392E+03 -0.26628E-01 -0.30189E-01 1664 0.964E-01 0.494E-01 DAV: 3 -0.668166416300E+03 0.17491E-02 -0.71554E-03 1792 0.177E-01 0.293E-01 DAV: 4 -0.668165815149E+03 0.60115E-03 -0.48757E-03 1600 0.148E-01 0.102E-01 DAV: 5 -0.668165794418E+03 0.20731E-04 -0.92494E-04 1664 0.693E-02 128 F= -.67739212E+03 E0= -.67739212E+03 d E =-.429519E-01 trial-energy change: -0.042952 1 .order -0.043046 -0.054419 -0.031674 step: 0.7430(harm= 0.7430) dis= 0.03496 next Energy= -677.414268 (dE=-0.651E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668133465615E+03 0.32350E-01 -0.25128E+01 1408 0.920E+00 0.156E+00 DAV: 2 -0.668185822056E+03 -0.52356E-01 -0.59490E-01 1664 0.135E+00 0.698E-01 DAV: 3 -0.668182305096E+03 0.35170E-02 -0.14126E-02 1792 0.250E-01 0.414E-01 DAV: 4 -0.668181058134E+03 0.12470E-02 -0.99454E-03 1600 0.210E-01 0.144E-01 DAV: 5 -0.668180969815E+03 0.88319E-04 -0.18891E-03 1728 0.997E-02 0.782E-02 DAV: 6 -0.668181009934E+03 -0.40119E-04 -0.54735E-04 1664 0.429E-02 129 F= -.67741088E+03 E0= -.67741088E+03 d E =-.617127E-01 curvature: -2.24 expect dE=-0.602E+00 dE for cont linesearch -0.501E-03 trial: gam= 1.58449 g(F)= 0.268E+00 g(S)= 0.000E+00 ort =-0.154E-01 (trialstep = 0.146E+00) search vector abs. value= 0.288E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668198258806E+03 -0.17289E-01 -0.73994E+00 1408 0.496E+00 0.727E-01 DAV: 2 -0.668213172275E+03 -0.14913E-01 -0.16794E-01 1664 0.715E-01 0.334E-01 DAV: 3 -0.668212422522E+03 0.74975E-03 -0.40047E-03 1824 0.128E-01 0.204E-01 DAV: 4 -0.668212183812E+03 0.23871E-03 -0.26211E-03 1632 0.104E-01 0.805E-02 DAV: 5 -0.668212198114E+03 -0.14302E-04 -0.46281E-04 1760 0.494E-02 130 F= -.67744336E+03 E0= -.67744336E+03 d E =-.324790E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.032479 1 .order -0.032140 -0.035657 -0.028623 step: 0.5842(harm= 0.7404) dis= 0.04411 next Energy= -677.501255 (dE=-0.904E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668131059952E+03 0.81124E-01 -0.66311E+01 1408 0.148E+01 0.219E+00 DAV: 2 -0.668269319778E+03 -0.13826E+00 -0.15669E+00 1664 0.216E+00 0.103E+00 DAV: 3 -0.668261566541E+03 0.77532E-02 -0.38231E-02 1792 0.394E-01 0.624E-01 DAV: 4 -0.668258777622E+03 0.27889E-02 -0.25732E-02 1600 0.318E-01 0.250E-01 DAV: 5 -0.668258527791E+03 0.24983E-03 -0.43037E-03 1856 0.150E-01 0.118E-01 DAV: 6 -0.668258636273E+03 -0.10848E-03 -0.12620E-03 1632 0.667E-02 0.563E-02 DAV: 7 -0.668258687023E+03 -0.50750E-04 -0.11260E-04 1376 0.273E-02 131 F= -.67749378E+03 E0= -.67749378E+03 d E =-.829033E-01 curvature: -4.06 expect dE=-0.789E+00 dE for cont linesearch -0.188E-02 trial: gam= 0.37619 g(F)= 0.194E+00 g(S)= 0.000E+00 ort = 0.365E-01 (trialstep = 0.234E+00) search vector abs. value= 0.629E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668287650543E+03 -0.29014E-01 -0.41553E+00 1472 0.375E+00 0.879E-01 DAV: 2 -0.668296607310E+03 -0.89568E-02 -0.10794E-01 1664 0.578E-01 0.383E-01 DAV: 3 -0.668295705474E+03 0.90184E-03 -0.31157E-03 1792 0.119E-01 0.196E-01 DAV: 4 -0.668295506349E+03 0.19912E-03 -0.14392E-03 1632 0.777E-02 0.630E-02 DAV: 5 -0.668295526213E+03 -0.19864E-04 -0.30484E-04 1664 0.407E-02 132 F= -.67753090E+03 E0= -.67753090E+03 d E =-.371167E-01 trial-energy change: -0.037117 1 .order -0.036972 -0.048623 -0.025321 step: 0.4876(harm= 0.4876) dis= 0.01465 next Energy= -677.544513 (dE=-0.507E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668298858552E+03 -0.33522E-02 -0.48993E+00 1408 0.406E+00 0.945E-01 DAV: 2 -0.668309399342E+03 -0.10541E-01 -0.12777E-01 1664 0.627E-01 0.427E-01 DAV: 3 -0.668308316156E+03 0.10832E-02 -0.35871E-03 1856 0.128E-01 0.228E-01 DAV: 4 -0.668308016790E+03 0.29937E-03 -0.17929E-03 1632 0.882E-02 0.704E-02 DAV: 5 -0.668308022329E+03 -0.55384E-05 -0.40406E-04 1664 0.476E-02 133 F= -.67754365E+03 E0= -.67754365E+03 d E =-.498679E-01 curvature: -0.74 expect dE=-0.992E-01 dE for cont linesearch -0.536E-04 trial: gam= 0.82876 g(F)= 0.135E+00 g(S)= 0.000E+00 ort =-0.676E-02 (trialstep = 0.284E+00) search vector abs. value= 0.555E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668327994780E+03 -0.19978E-01 -0.53026E+00 1408 0.425E+00 0.816E-01 DAV: 2 -0.668338646287E+03 -0.10652E-01 -0.12406E-01 1664 0.616E-01 0.315E-01 DAV: 3 -0.668337903611E+03 0.74268E-03 -0.34097E-03 1856 0.120E-01 0.184E-01 DAV: 4 -0.668337720914E+03 0.18270E-03 -0.24426E-03 1664 0.103E-01 0.681E-02 DAV: 5 -0.668337711722E+03 0.91917E-05 -0.40902E-04 1664 0.463E-02 134 F= -.67757366E+03 E0= -.67757366E+03 d E =-.300093E-01 trial-energy change: -0.030009 1 .order -0.030142 -0.036695 -0.023588 step: 0.7964(harm= 0.7964) dis= 0.02692 next Energy= -677.595019 (dE=-0.514E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668326848228E+03 0.10873E-01 -0.17178E+01 1408 0.766E+00 0.148E+00 DAV: 2 -0.668361622838E+03 -0.34775E-01 -0.40612E-01 1664 0.111E+00 0.574E-01 DAV: 3 -0.668359085560E+03 0.25373E-02 -0.11259E-02 1856 0.220E-01 0.335E-01 DAV: 4 -0.668358403750E+03 0.68181E-03 -0.83587E-03 1632 0.190E-01 0.126E-01 DAV: 5 -0.668358308571E+03 0.95178E-04 -0.13886E-03 1792 0.852E-02 0.761E-02 DAV: 6 -0.668358332231E+03 -0.23660E-04 -0.63837E-04 1600 0.465E-02 135 F= -.67759476E+03 E0= -.67759476E+03 d E =-.511041E-01 curvature: -1.71 expect dE=-0.323E+00 dE for cont linesearch -0.688E-06 trial: gam= 1.12993 g(F)= 0.189E+00 g(S)= 0.000E+00 ort =-0.472E-03 (trialstep = 0.240E+00) search vector abs. value= 0.897E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668382009030E+03 -0.23700E-01 -0.60159E+00 1408 0.449E+00 0.797E-01 DAV: 2 -0.668394509766E+03 -0.12501E-01 -0.14549E-01 1664 0.669E-01 0.387E-01 DAV: 3 -0.668393621709E+03 0.88806E-03 -0.37364E-03 1792 0.128E-01 0.223E-01 DAV: 4 -0.668393352856E+03 0.26885E-03 -0.23077E-03 1600 0.990E-02 0.744E-02 DAV: 5 -0.668393358881E+03 -0.60248E-05 -0.42393E-04 1696 0.474E-02 136 F= -.67763053E+03 E0= -.67763053E+03 d E =-.357795E-01 trial-energy change: -0.035779 1 .order -0.035699 -0.045076 -0.026322 step: 0.5759(harm= 0.5759) dis= 0.02577 next Energy= -677.648927 (dE=-0.542E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668388125514E+03 0.52273E-02 -0.11825E+01 1408 0.629E+00 0.117E+00 DAV: 2 -0.668412824920E+03 -0.24699E-01 -0.28913E-01 1664 0.940E-01 0.533E-01 DAV: 3 -0.668410932022E+03 0.18929E-02 -0.75865E-03 1696 0.184E-01 0.293E-01 DAV: 4 -0.668410404570E+03 0.52745E-03 -0.43745E-03 1664 0.135E-01 0.105E-01 DAV: 5 -0.668410386210E+03 0.18360E-04 -0.79727E-04 1792 0.650E-02 137 F= -.67764851E+03 E0= -.67764851E+03 d E =-.537584E-01 curvature: -1.37 expect dE=-0.168E+00 dE for cont linesearch -0.172E-06 trial: gam= 0.67363 g(F)= 0.122E+00 g(S)= 0.000E+00 ort = 0.335E-03 (trialstep = 0.307E+00) search vector abs. value= 0.530E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668427110945E+03 -0.16706E-01 -0.56179E+00 1408 0.434E+00 0.904E-01 DAV: 2 -0.668439162212E+03 -0.12051E-01 -0.13865E-01 1664 0.655E-01 0.383E-01 DAV: 3 -0.668438302561E+03 0.85965E-03 -0.34936E-03 1824 0.127E-01 0.206E-01 DAV: 4 -0.668438135429E+03 0.16713E-03 -0.20600E-03 1632 0.958E-02 0.674E-02 DAV: 5 -0.668438153848E+03 -0.18419E-04 -0.37458E-04 1696 0.443E-02 138 F= -.67767744E+03 E0= -.67767744E+03 d E =-.289306E-01 trial-energy change: -0.028931 1 .order -0.028964 -0.037645 -0.020284 step: 0.6654(harm= 0.6654) dis= 0.02111 next Energy= -677.689327 (dE=-0.408E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668433587236E+03 0.45482E-02 -0.76674E+00 1408 0.508E+00 0.106E+00 DAV: 2 -0.668450049608E+03 -0.16462E-01 -0.18969E-01 1664 0.769E-01 0.447E-01 DAV: 3 -0.668448819976E+03 0.12296E-02 -0.48120E-03 1824 0.150E-01 0.239E-01 DAV: 4 -0.668448530499E+03 0.28948E-03 -0.28377E-03 1664 0.113E-01 0.789E-02 DAV: 5 -0.668448531478E+03 -0.97905E-06 -0.51495E-04 1664 0.527E-02 139 F= -.67768909E+03 E0= -.67768909E+03 d E =-.405722E-01 curvature: -1.44 expect dE=-0.233E+00 dE for cont linesearch -0.968E-06 trial: gam= 1.32598 g(F)= 0.162E+00 g(S)= 0.000E+00 ort = 0.597E-03 (trialstep = 0.183E+00) search vector abs. value= 0.110E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668466320223E+03 -0.17790E-01 -0.41202E+00 1408 0.375E+00 0.585E-01 DAV: 2 -0.668474689915E+03 -0.83697E-02 -0.95096E-02 1664 0.545E-01 0.251E-01 DAV: 3 -0.668474226367E+03 0.46355E-03 -0.22809E-03 1888 0.991E-02 0.153E-01 DAV: 4 -0.668474096097E+03 0.13027E-03 -0.17812E-03 1600 0.888E-02 0.589E-02 DAV: 5 -0.668474098449E+03 -0.23512E-05 -0.28899E-04 1696 0.394E-02 140 F= -.67771557E+03 E0= -.67771557E+03 d E =-.264793E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026479 1 .order -0.026590 -0.029861 -0.023319 step: 0.7324(harm= 0.8358) dis= 0.03585 next Energy= -677.757235 (dE=-0.681E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668440754902E+03 0.33341E-01 -0.37096E+01 1408 0.112E+01 0.176E+00 DAV: 2 -0.668516676511E+03 -0.75922E-01 -0.86594E-01 1664 0.164E+00 0.758E-01 DAV: 3 -0.668512191942E+03 0.44846E-02 -0.21360E-02 1824 0.301E-01 0.459E-01 DAV: 4 -0.668510592569E+03 0.15994E-02 -0.15663E-02 1632 0.262E-01 0.182E-01 DAV: 5 -0.668510503282E+03 0.89287E-04 -0.25144E-03 1856 0.114E-01 0.104E-01 DAV: 6 -0.668510530449E+03 -0.27167E-04 -0.98119E-04 1600 0.588E-02 141 F= -.67775421E+03 E0= -.67775421E+03 d E =-.651227E-01 curvature: -2.74 expect dE=-0.357E+00 dE for cont linesearch -0.223E-03 trial: gam= 0.68422 g(F)= 0.131E+00 g(S)= 0.000E+00 ort = 0.944E-02 (trialstep = 0.293E+00) search vector abs. value= 0.656E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668526042584E+03 -0.15539E-01 -0.61293E+00 1408 0.458E+00 0.111E+00 DAV: 2 -0.668539947301E+03 -0.13905E-01 -0.16034E-01 1664 0.712E-01 0.434E-01 DAV: 3 -0.668538860707E+03 0.10866E-02 -0.46673E-03 1792 0.150E-01 0.212E-01 DAV: 4 -0.668538675072E+03 0.18564E-03 -0.19064E-03 1600 0.910E-02 0.800E-02 DAV: 5 -0.668538684605E+03 -0.95336E-05 -0.34350E-04 1600 0.453E-02 142 F= -.67778257E+03 E0= -.67778257E+03 d E =-.283578E-01 trial-energy change: -0.028358 1 .order -0.028002 -0.040158 -0.015847 step: 0.4840(harm= 0.4840) dis= 0.01824 next Energy= -677.787376 (dE=-0.332E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668538144552E+03 0.53052E-03 -0.25966E+00 1408 0.299E+00 0.700E-01 DAV: 2 -0.668544015738E+03 -0.58712E-02 -0.67883E-02 1664 0.463E-01 0.291E-01 DAV: 3 -0.668543529355E+03 0.48638E-03 -0.19425E-03 1792 0.978E-02 0.146E-01 DAV: 4 -0.668543438972E+03 0.90384E-04 -0.85926E-04 1664 0.620E-02 143 F= -.67778737E+03 E0= -.67778737E+03 d E =-.331586E-01 curvature: -1.16 expect dE=-0.987E-01 dE for cont linesearch -0.100E-03 trial: gam= 0.77646 g(F)= 0.852E-01 g(S)= 0.000E+00 ort =-0.752E-02 (trialstep = 0.331E+00) search vector abs. value= 0.469E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668554758420E+03 -0.11229E-01 -0.55579E+00 1408 0.432E+00 0.737E-01 DAV: 2 -0.668566014441E+03 -0.11256E-01 -0.13179E-01 1664 0.639E-01 0.407E-01 DAV: 3 -0.668565375671E+03 0.63877E-03 -0.35259E-03 1856 0.123E-01 0.257E-01 DAV: 4 -0.668565211024E+03 0.16465E-03 -0.29455E-03 1632 0.112E-01 0.885E-02 DAV: 5 -0.668565175328E+03 0.35696E-04 -0.52315E-04 1760 0.558E-02 144 F= -.67780977E+03 E0= -.67780977E+03 d E =-.224062E-01 trial-energy change: -0.022406 1 .order -0.021984 -0.026283 -0.017685 step: 0.7415(harm= 1.0123) dis= 0.02746 next Energy= -677.821532 (dE=-0.342E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668562394107E+03 0.28169E-02 -0.85123E+00 1408 0.533E+00 0.911E-01 DAV: 2 -0.668579768903E+03 -0.17375E-01 -0.20202E-01 1664 0.789E-01 0.500E-01 DAV: 3 -0.668578777237E+03 0.99167E-03 -0.52325E-03 1920 0.149E-01 0.318E-01 DAV: 4 -0.668578503090E+03 0.27415E-03 -0.44865E-03 1632 0.139E-01 0.107E-01 DAV: 5 -0.668578440747E+03 0.62343E-04 -0.81395E-04 1824 0.695E-02 145 F= -.67782375E+03 E0= -.67782375E+03 d E =-.363845E-01 curvature: -2.52 expect dE=-0.295E+00 dE for cont linesearch -0.129E-02 trial: gam= 1.00905 g(F)= 0.117E+00 g(S)= 0.000E+00 ort = 0.155E-01 (trialstep = 0.310E+00) search vector abs. value= 0.626E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668593709574E+03 -0.15206E-01 -0.71378E+00 1408 0.492E+00 0.104E+00 DAV: 2 -0.668608393689E+03 -0.14684E-01 -0.17272E-01 1664 0.734E-01 0.427E-01 DAV: 3 -0.668607197940E+03 0.11957E-02 -0.46877E-03 1856 0.148E-01 0.229E-01 DAV: 4 -0.668606904541E+03 0.29340E-03 -0.27123E-03 1632 0.110E-01 0.845E-02 DAV: 5 -0.668606901171E+03 0.33701E-05 -0.49813E-04 1696 0.530E-02 146 F= -.67785321E+03 E0= -.67785321E+03 d E =-.294595E-01 trial-energy change: -0.029459 1 .order -0.029707 -0.041103 -0.018310 step: 0.5584(harm= 0.5584) dis= 0.02394 next Energy= -677.860813 (dE=-0.371E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668604908757E+03 0.19958E-02 -0.46045E+00 1408 0.395E+00 0.838E-01 DAV: 2 -0.668614350559E+03 -0.94418E-02 -0.11117E-01 1664 0.589E-01 0.343E-01 DAV: 3 -0.668613577435E+03 0.77312E-03 -0.29822E-03 1856 0.119E-01 0.170E-01 DAV: 4 -0.668613393814E+03 0.18362E-03 -0.15658E-03 1664 0.834E-02 0.822E-02 DAV: 5 -0.668613405491E+03 -0.11677E-04 -0.24470E-04 1632 0.364E-02 147 F= -.67786049E+03 E0= -.67786049E+03 d E =-.367358E-01 curvature: -1.32 expect dE=-0.110E+00 dE for cont linesearch -0.131E-05 trial: gam= 0.91541 g(F)= 0.832E-01 g(S)= 0.000E+00 ort = 0.790E-03 (trialstep = 0.359E+00) search vector abs. value= 0.609E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668617167144E+03 -0.37733E-02 -0.90091E+00 1408 0.552E+00 0.105E+00 DAV: 2 -0.668635587695E+03 -0.18421E-01 -0.20966E-01 1664 0.806E-01 0.568E-01 DAV: 3 -0.668634259827E+03 0.13279E-02 -0.53738E-03 1792 0.161E-01 0.304E-01 DAV: 4 -0.668634023559E+03 0.23627E-03 -0.36760E-03 1664 0.128E-01 0.946E-02 DAV: 5 -0.668634015008E+03 0.85509E-05 -0.66513E-04 1728 0.599E-02 148 F= -.67788208E+03 E0= -.67788208E+03 d E =-.215902E-01 trial-energy change: -0.021590 1 .order -0.022047 -0.030157 -0.013936 step: 0.8902(harm= 0.6682) dis= 0.03803 next Energy= -677.890898 (dE=-0.304E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668599053267E+03 0.34970E-01 -0.19636E+01 1408 0.815E+00 0.152E+00 DAV: 2 -0.668639360804E+03 -0.40308E-01 -0.45741E-01 1664 0.119E+00 0.841E-01 DAV: 3 -0.668636519710E+03 0.28411E-02 -0.11554E-02 1856 0.234E-01 0.470E-01 DAV: 4 -0.668635879210E+03 0.64050E-03 -0.84930E-03 1696 0.195E-01 0.137E-01 DAV: 5 -0.668635830280E+03 0.48930E-04 -0.16691E-03 1792 0.937E-02 0.753E-02 DAV: 6 -0.668635904670E+03 -0.74390E-04 -0.43146E-04 1632 0.387E-02 149 F= -.67788537E+03 E0= -.67788537E+03 d E =-.248802E-01 curvature: -1.17 expect dE=-0.231E+00 dE for cont linesearch -0.149E-02 ZBRENT: interpolating opt : 0.6684 next Energy= -677.888456 (dE=-0.280E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668632928471E+03 0.29018E-02 -0.34234E+00 1408 0.340E+00 0.622E-01 DAV: 2 -0.668639900104E+03 -0.69716E-02 -0.78601E-02 1664 0.495E-01 0.357E-01 DAV: 3 -0.668639481886E+03 0.41822E-03 -0.20049E-03 1824 0.963E-02 0.203E-01 DAV: 4 -0.668639448840E+03 0.33046E-04 -0.15485E-03 1632 0.818E-02 0.608E-02 DAV: 5 -0.668639452548E+03 -0.37088E-05 -0.28250E-04 1664 0.389E-02 150 F= -.67788834E+03 E0= -.67788834E+03 d E =-.278503E-01 curvature: -2.43 expect dE=-0.279E+00 dE for cont linesearch -0.680E-05 trial: gam= 1.19945 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.131E-02 (trialstep = 0.258E+00) search vector abs. value= 0.995E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668648726648E+03 -0.92778E-02 -0.72906E+00 1408 0.492E+00 0.827E-01 DAV: 2 -0.668663724757E+03 -0.14998E-01 -0.16690E-01 1664 0.714E-01 0.365E-01 DAV: 3 -0.668662806640E+03 0.91812E-03 -0.37669E-03 1824 0.130E-01 0.205E-01 DAV: 4 -0.668662564940E+03 0.24170E-03 -0.23813E-03 1632 0.103E-01 0.726E-02 DAV: 5 -0.668662555794E+03 0.91453E-05 -0.42087E-04 1728 0.480E-02 151 F= -.67791223E+03 E0= -.67791223E+03 d E =-.238960E-01 trial-energy change: -0.023896 1 .order -0.024000 -0.030040 -0.017960 step: 0.6417(harm= 0.6417) dis= 0.03552 next Energy= -677.925688 (dE=-0.373E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668643541385E+03 0.19024E-01 -0.16081E+01 1408 0.731E+00 0.123E+00 DAV: 2 -0.668677105249E+03 -0.33564E-01 -0.37221E-01 1664 0.106E+00 0.542E-01 DAV: 3 -0.668675108922E+03 0.19963E-02 -0.82457E-03 1824 0.195E-01 0.306E-01 DAV: 4 -0.668674596953E+03 0.51197E-03 -0.53565E-03 1632 0.154E-01 0.110E-01 DAV: 5 -0.668674577006E+03 0.19947E-04 -0.97397E-04 1792 0.735E-02 152 F= -.67792539E+03 E0= -.67792539E+03 d E =-.370524E-01 curvature: -2.74 expect dE=-0.339E+00 dE for cont linesearch -0.368E-05 trial: gam= 1.08359 g(F)= 0.124E+00 g(S)= 0.000E+00 ort = 0.116E-02 (trialstep = 0.257E+00) search vector abs. value= 0.129E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668680563968E+03 -0.59670E-02 -0.10115E+01 1408 0.583E+00 0.976E-01 DAV: 2 -0.668701014298E+03 -0.20450E-01 -0.22836E-01 1664 0.833E-01 0.529E-01 DAV: 3 -0.668699814515E+03 0.11998E-02 -0.49841E-03 1888 0.152E-01 0.312E-01 DAV: 4 -0.668699521490E+03 0.29303E-03 -0.44918E-03 1664 0.144E-01 0.895E-02 DAV: 5 -0.668699501171E+03 0.20319E-04 -0.86713E-04 1760 0.644E-02 153 F= -.67795090E+03 E0= -.67795090E+03 d E =-.255060E-01 trial-energy change: -0.025506 1 .order -0.025623 -0.032122 -0.019124 step: 0.6359(harm= 0.6359) dis= 0.03981 next Energy= -677.965081 (dE=-0.397E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668671501184E+03 0.28020E-01 -0.21904E+01 1408 0.858E+00 0.148E+00 DAV: 2 -0.668715949498E+03 -0.44448E-01 -0.49719E-01 1664 0.123E+00 0.776E-01 DAV: 3 -0.668713202420E+03 0.27471E-02 -0.11076E-02 1856 0.228E-01 0.443E-01 DAV: 4 -0.668712549534E+03 0.65289E-03 -0.92585E-03 1664 0.205E-01 0.133E-01 DAV: 5 -0.668712491563E+03 0.57971E-04 -0.17198E-03 1728 0.916E-02 0.806E-02 DAV: 6 -0.668712528917E+03 -0.37354E-04 -0.55812E-04 1632 0.421E-02 154 F= -.67796478E+03 E0= -.67796478E+03 d E =-.393894E-01 curvature: -3.30 expect dE=-0.321E+00 dE for cont linesearch -0.699E-05 trial: gam= 0.74412 g(F)= 0.974E-01 g(S)= 0.000E+00 ort =-0.166E-02 (trialstep = 0.333E+00) search vector abs. value= 0.811E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668715897274E+03 -0.34057E-02 -0.10123E+01 1408 0.579E+00 0.920E-01 DAV: 2 -0.668736442206E+03 -0.20545E-01 -0.22904E-01 1632 0.830E-01 0.415E-01 DAV: 3 -0.668735257208E+03 0.11850E-02 -0.50534E-03 1856 0.150E-01 0.235E-01 DAV: 4 -0.668734959582E+03 0.29763E-03 -0.28735E-03 1600 0.112E-01 0.845E-02 DAV: 5 -0.668734989813E+03 -0.30230E-04 -0.53702E-04 1760 0.532E-02 155 F= -.67798826E+03 E0= -.67798826E+03 d E =-.234819E-01 trial-energy change: -0.023482 1 .order -0.023207 -0.032018 -0.014395 step: 0.6051(harm= 0.6051) dis= 0.02786 next Energy= -677.993866 (dE=-0.291E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668727144961E+03 0.78146E-02 -0.67368E+00 1408 0.472E+00 0.756E-01 DAV: 2 -0.668740826564E+03 -0.13682E-01 -0.15266E-01 1664 0.677E-01 0.341E-01 DAV: 3 -0.668740036281E+03 0.79028E-03 -0.33370E-03 1856 0.123E-01 0.192E-01 DAV: 4 -0.668739854964E+03 0.18132E-03 -0.19747E-03 1600 0.927E-02 0.690E-02 DAV: 5 -0.668739876410E+03 -0.21446E-04 -0.36678E-04 1696 0.447E-02 156 F= -.67799397E+03 E0= -.67799397E+03 d E =-.291905E-01 curvature: -2.55 expect dE=-0.297E+00 dE for cont linesearch -0.280E-05 trial: gam= 1.22191 g(F)= 0.116E+00 g(S)= 0.000E+00 ort =-0.943E-03 (trialstep = 0.237E+00) search vector abs. value= 0.133E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668746750465E+03 -0.68955E-02 -0.81068E+00 1408 0.516E+00 0.799E-01 DAV: 2 -0.668763126394E+03 -0.16376E-01 -0.17909E-01 1664 0.730E-01 0.405E-01 DAV: 3 -0.668762253357E+03 0.87304E-03 -0.38038E-03 1856 0.130E-01 0.231E-01 DAV: 4 -0.668762088207E+03 0.16515E-03 -0.27797E-03 1600 0.110E-01 0.775E-02 DAV: 5 -0.668762100252E+03 -0.12045E-04 -0.51338E-04 1728 0.514E-02 157 F= -.67801746E+03 E0= -.67801746E+03 d E =-.234916E-01 trial-energy change: -0.023492 1 .order -0.023475 -0.027294 -0.019657 step: 0.8478(harm= 0.8478) dis= 0.04892 next Energy= -678.042744 (dE=-0.488E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668682174452E+03 0.79914E-01 -0.53684E+01 1408 0.133E+01 0.210E+00 DAV: 2 -0.668792312907E+03 -0.11014E+00 -0.12050E+00 1664 0.189E+00 0.102E+00 DAV: 3 -0.668786098757E+03 0.62141E-02 -0.26191E-02 1856 0.344E-01 0.577E-01 DAV: 4 -0.668784745890E+03 0.13529E-02 -0.18237E-02 1632 0.279E-01 0.204E-01 DAV: 5 -0.668784693444E+03 0.52446E-04 -0.33175E-03 1760 0.130E-01 0.105E-01 DAV: 6 -0.668784819109E+03 -0.12567E-03 -0.80970E-04 1632 0.512E-02 0.534E-02 DAV: 7 -0.668784870013E+03 -0.50904E-04 -0.64976E-05 1120 0.228E-02 158 F= -.67804347E+03 E0= -.67804347E+03 d E =-.494991E-01 curvature: -4.88 expect dE=-0.733E+00 dE for cont linesearch -0.287E-04 trial: gam= 1.26701 g(F)= 0.150E+00 g(S)= 0.000E+00 ort = 0.279E-02 (trialstep = 0.208E+00) search vector abs. value= 0.228E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668789827696E+03 -0.50086E-02 -0.10722E+01 1408 0.592E+00 0.877E-01 DAV: 2 -0.668811493341E+03 -0.21666E-01 -0.23922E-01 1664 0.839E-01 0.416E-01 DAV: 3 -0.668810383772E+03 0.11096E-02 -0.49647E-03 1824 0.148E-01 0.252E-01 DAV: 4 -0.668810074032E+03 0.30974E-03 -0.38632E-03 1600 0.135E-01 0.891E-02 DAV: 5 -0.668810081826E+03 -0.77946E-05 -0.74723E-04 1696 0.612E-02 159 F= -.67807002E+03 E0= -.67807002E+03 d E =-.265520E-01 trial-energy change: -0.026552 1 .order -0.026361 -0.032021 -0.020701 step: 0.5896(harm= 0.5896) dis= 0.04429 next Energy= -678.088758 (dE=-0.453E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668756706492E+03 0.53368E-01 -0.35763E+01 1408 0.108E+01 0.161E+00 DAV: 2 -0.668829739789E+03 -0.73033E-01 -0.80650E-01 1664 0.154E+00 0.768E-01 DAV: 3 -0.668825944715E+03 0.37951E-02 -0.16689E-02 1856 0.275E-01 0.469E-01 DAV: 4 -0.668824822639E+03 0.11221E-02 -0.13478E-02 1632 0.251E-01 0.169E-01 DAV: 5 -0.668824745326E+03 0.77313E-04 -0.25956E-03 1696 0.115E-01 0.904E-02 DAV: 6 -0.668824810154E+03 -0.64828E-04 -0.84617E-04 1632 0.532E-02 160 F= -.67808720E+03 E0= -.67808720E+03 d E =-.437286E-01 curvature: -4.38 expect dE=-0.684E+00 dE for cont linesearch -0.218E-03 trial: gam= 1.05767 g(F)= 0.156E+00 g(S)= 0.000E+00 ort =-0.107E-01 (trialstep = 0.242E+00) search vector abs. value= 0.269E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668820148764E+03 0.45966E-02 -0.16930E+01 1408 0.747E+00 0.994E-01 DAV: 2 -0.668854421948E+03 -0.34273E-01 -0.38049E-01 1632 0.106E+00 0.534E-01 DAV: 3 -0.668852807687E+03 0.16143E-02 -0.80545E-03 1856 0.185E-01 0.336E-01 DAV: 4 -0.668852322351E+03 0.48534E-03 -0.70443E-03 1600 0.178E-01 0.125E-01 DAV: 5 -0.668852300947E+03 0.21404E-04 -0.13068E-03 1792 0.818E-02 0.627E-02 DAV: 6 -0.668852358050E+03 -0.57103E-04 -0.44429E-04 1600 0.382E-02 161 F= -.67811666E+03 E0= -.67811666E+03 d E =-.294611E-01 trial-energy change: -0.029461 1 .order -0.028310 -0.034996 -0.021624 step: 0.4429(harm= 0.6329) dis= 0.03453 next Energy= -678.126307 (dE=-0.391E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668842257377E+03 0.10044E-01 -0.11695E+01 1408 0.621E+00 0.829E-01 DAV: 2 -0.668865892185E+03 -0.23635E-01 -0.26251E-01 1632 0.883E-01 0.446E-01 DAV: 3 -0.668864764668E+03 0.11275E-02 -0.55473E-03 1824 0.154E-01 0.282E-01 DAV: 4 -0.668864440381E+03 0.32429E-03 -0.49790E-03 1600 0.150E-01 0.104E-01 DAV: 5 -0.668864425464E+03 0.14917E-04 -0.92266E-04 1760 0.690E-02 162 F= -.67813032E+03 E0= -.67813032E+03 d E =-.431223E-01 curvature: -4.49 expect dE=-0.507E+00 dE for cont linesearch -0.346E-02 ZBRENT: increasing intervall opt : 0.8449 next Energy= -678.130991 (dE=-0.438E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668770002390E+03 0.94438E-01 -0.46658E+01 1408 0.124E+01 0.166E+00 DAV: 2 -0.668865328153E+03 -0.95326E-01 -0.10616E+00 1664 0.177E+00 0.903E-01 DAV: 3 -0.668860622458E+03 0.47057E-02 -0.22708E-02 1856 0.314E-01 0.562E-01 DAV: 4 -0.668859086778E+03 0.15357E-02 -0.19920E-02 1632 0.296E-01 0.224E-01 DAV: 5 -0.668858968802E+03 0.11798E-03 -0.34608E-03 1760 0.133E-01 0.114E-01 DAV: 6 -0.668859059916E+03 -0.91115E-04 -0.12480E-03 1600 0.643E-02 0.539E-02 DAV: 7 -0.668859108469E+03 -0.48553E-04 -0.83541E-05 1312 0.226E-02 163 F= -.67812820E+03 E0= -.67812820E+03 d E =-.410012E-01 curvature: -0.87 expect dE=-0.295E+00 dE for cont linesearch -0.918E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6282 next Energy= -678.134540 (dE=-0.473E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668841728461E+03 0.17331E-01 -0.13547E+01 1408 0.670E+00 0.892E-01 DAV: 2 -0.668868769834E+03 -0.27041E-01 -0.30037E-01 1600 0.948E-01 0.485E-01 DAV: 3 -0.668867502022E+03 0.12678E-02 -0.64532E-03 1824 0.168E-01 0.301E-01 DAV: 4 -0.668867172445E+03 0.32958E-03 -0.57922E-03 1664 0.161E-01 0.112E-01 DAV: 5 -0.668867129916E+03 0.42529E-04 -0.10434E-03 1792 0.730E-02 0.559E-02 DAV: 6 -0.668867145962E+03 -0.16046E-04 -0.36780E-04 1632 0.348E-02 164 F= -.67813451E+03 E0= -.67813451E+03 d E =-.473149E-01 curvature: -4.00 expect dE=-0.734E+00 dE for cont linesearch -0.282E-05 trial: gam= 0.99634 g(F)= 0.183E+00 g(S)= 0.000E+00 ort = 0.138E-02 (trialstep = 0.301E+00) search vector abs. value= 0.286E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668853713291E+03 0.13417E-01 -0.26903E+01 1408 0.943E+00 0.141E+00 DAV: 2 -0.668908296908E+03 -0.54584E-01 -0.61598E-01 1632 0.136E+00 0.719E-01 DAV: 3 -0.668905341961E+03 0.29549E-02 -0.14327E-02 1792 0.250E-01 0.436E-01 DAV: 4 -0.668904427917E+03 0.91404E-03 -0.98816E-03 1632 0.203E-01 0.175E-01 DAV: 5 -0.668904341676E+03 0.86241E-04 -0.17745E-03 1920 0.994E-02 0.738E-02 DAV: 6 -0.668904403063E+03 -0.61386E-04 -0.40821E-04 1600 0.366E-02 165 F= -.67817457E+03 E0= -.67817457E+03 d E =-.400583E-01 trial-energy change: -0.040058 1 .order -0.039846 -0.055528 -0.024165 step: 0.5320(harm= 0.5320) dis= 0.04103 next Energy= -678.183668 (dE=-0.492E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668883278421E+03 0.21063E-01 -0.15999E+01 1408 0.726E+00 0.109E+00 DAV: 2 -0.668915970674E+03 -0.32692E-01 -0.36782E-01 1664 0.105E+00 0.551E-01 DAV: 3 -0.668914287449E+03 0.16832E-02 -0.84873E-03 1824 0.192E-01 0.333E-01 DAV: 4 -0.668913811311E+03 0.47614E-03 -0.57474E-03 1600 0.155E-01 0.134E-01 DAV: 5 -0.668913798960E+03 0.12351E-04 -0.10470E-03 1856 0.768E-02 0.568E-02 DAV: 6 -0.668913872153E+03 -0.73193E-04 -0.24081E-04 1600 0.285E-02 166 F= -.67818620E+03 E0= -.67818620E+03 d E =-.516845E-01 curvature: -4.11 expect dE=-0.532E+00 dE for cont linesearch -0.144E-03 trial: gam= 0.68913 g(F)= 0.129E+00 g(S)= 0.000E+00 ort = 0.100E-01 (trialstep = 0.347E+00) search vector abs. value= 0.150E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668909541255E+03 0.42577E-02 -0.18788E+01 1408 0.790E+00 0.135E+00 DAV: 2 -0.668948067654E+03 -0.38526E-01 -0.42952E-01 1664 0.113E+00 0.621E-01 DAV: 3 -0.668945748159E+03 0.23195E-02 -0.99938E-03 1792 0.214E-01 0.364E-01 DAV: 4 -0.668945182537E+03 0.56562E-03 -0.83165E-03 1632 0.199E-01 0.129E-01 DAV: 5 -0.668945141927E+03 0.40610E-04 -0.15574E-03 1792 0.871E-02 0.754E-02 DAV: 6 -0.668945190981E+03 -0.49054E-04 -0.53343E-04 1600 0.407E-02 167 F= -.67821977E+03 E0= -.67821977E+03 d E =-.335709E-01 trial-energy change: -0.033571 1 .order -0.032630 -0.047271 -0.017988 step: 0.5126(harm= 0.5599) dis= 0.02696 next Energy= -678.224171 (dE=-0.380E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668941670045E+03 0.34719E-02 -0.42973E+00 1408 0.378E+00 0.644E-01 DAV: 2 -0.668950507639E+03 -0.88376E-02 -0.98228E-02 1664 0.540E-01 0.298E-01 DAV: 3 -0.668949995278E+03 0.51236E-03 -0.22479E-03 1824 0.102E-01 0.177E-01 DAV: 4 -0.668949903228E+03 0.92050E-04 -0.19182E-03 1600 0.971E-02 0.617E-02 DAV: 5 -0.668949912856E+03 -0.96284E-05 -0.37399E-04 1664 0.431E-02 168 F= -.67822558E+03 E0= -.67822558E+03 d E =-.393786E-01 curvature: -2.93 expect dE=-0.257E+00 dE for cont linesearch -0.429E-03 trial: gam= 0.65281 g(F)= 0.876E-01 g(S)= 0.000E+00 ort = 0.148E-01 (trialstep = 0.380E+00) search vector abs. value= 0.746E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668951442841E+03 -0.15396E-02 -0.12046E+01 1408 0.633E+00 0.109E+00 DAV: 2 -0.668976755420E+03 -0.25313E-01 -0.28222E-01 1664 0.921E-01 0.490E-01 DAV: 3 -0.668975169638E+03 0.15858E-02 -0.63150E-03 1792 0.177E-01 0.281E-01 DAV: 4 -0.668974781747E+03 0.38789E-03 -0.48721E-03 1600 0.152E-01 0.104E-01 DAV: 5 -0.668974769420E+03 0.12327E-04 -0.95777E-04 1856 0.693E-02 169 F= -.67825314E+03 E0= -.67825314E+03 d E =-.275693E-01 trial-energy change: -0.027569 1 .order -0.027901 -0.036971 -0.018830 step: 0.7744(harm= 0.7744) dis= 0.02543 next Energy= -678.263249 (dE=-0.377E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668956081817E+03 0.18700E-01 -0.12964E+01 1408 0.657E+00 0.114E+00 DAV: 2 -0.668983300243E+03 -0.27218E-01 -0.30361E-01 1664 0.955E-01 0.509E-01 DAV: 3 -0.668981580143E+03 0.17201E-02 -0.67508E-03 1792 0.184E-01 0.291E-01 DAV: 4 -0.668981164373E+03 0.41577E-03 -0.52376E-03 1600 0.158E-01 0.109E-01 DAV: 5 -0.668981154740E+03 0.96324E-05 -0.10532E-03 1824 0.731E-02 0.566E-02 DAV: 6 -0.668981205352E+03 -0.50611E-04 -0.25074E-04 1632 0.294E-02 170 F= -.67826244E+03 E0= -.67826244E+03 d E =-.368648E-01 curvature: -2.97 expect dE=-0.397E+00 dE for cont linesearch -0.484E-04 trial: gam= 1.71416 g(F)= 0.134E+00 g(S)= 0.000E+00 ort =-0.349E-02 (trialstep = 0.148E+00) search vector abs. value= 0.231E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668985313803E+03 -0.41591E-02 -0.54022E+00 1408 0.420E+00 0.613E-01 DAV: 2 -0.668996678512E+03 -0.11365E-01 -0.12499E-01 1632 0.607E-01 0.292E-01 DAV: 3 -0.668996146978E+03 0.53153E-03 -0.25290E-03 1792 0.108E-01 0.177E-01 DAV: 4 -0.668996036192E+03 0.11079E-03 -0.18372E-03 1632 0.908E-02 0.716E-02 DAV: 5 -0.668996057295E+03 -0.21103E-04 -0.35634E-04 1696 0.439E-02 171 F= -.67827957E+03 E0= -.67827957E+03 d E =-.171272E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.017127 1 .order -0.017046 -0.018904 -0.015187 step: 0.5918(harm= 0.7524) dis= 0.03525 next Energy= -678.310511 (dE=-0.481E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668916177406E+03 0.79859E-01 -0.48464E+01 1408 0.126E+01 0.184E+00 DAV: 2 -0.669019353774E+03 -0.10318E+00 -0.11382E+00 1664 0.183E+00 0.905E-01 DAV: 3 -0.669014265950E+03 0.50878E-02 -0.23622E-02 1792 0.327E-01 0.554E-01 DAV: 4 -0.669012679491E+03 0.15865E-02 -0.17300E-02 1632 0.275E-01 0.227E-01 DAV: 5 -0.669012585166E+03 0.94325E-04 -0.32539E-03 1792 0.132E-01 0.108E-01 DAV: 6 -0.669012734803E+03 -0.14964E-03 -0.87205E-04 1632 0.551E-02 0.466E-02 DAV: 7 -0.669012791062E+03 -0.56259E-04 -0.77245E-05 1216 0.224E-02 172 F= -.67830321E+03 E0= -.67830321E+03 d E =-.407703E-01 curvature: -6.33 expect dE=-0.928E+00 dE for cont linesearch -0.180E-04 trial: gam= 0.81724 g(F)= 0.147E+00 g(S)= 0.000E+00 ort = 0.256E-02 (trialstep = 0.237E+00) search vector abs. value= 0.170E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669017728876E+03 -0.49941E-02 -0.10026E+01 1408 0.576E+00 0.862E-01 DAV: 2 -0.669038830792E+03 -0.21102E-01 -0.23499E-01 1664 0.840E-01 0.429E-01 DAV: 3 -0.669037716396E+03 0.11144E-02 -0.55460E-03 1792 0.159E-01 0.273E-01 DAV: 4 -0.669037458893E+03 0.25750E-03 -0.40830E-03 1600 0.137E-01 0.107E-01 DAV: 5 -0.669037472297E+03 -0.13404E-04 -0.80212E-04 1760 0.645E-02 173 F= -.67833116E+03 E0= -.67833116E+03 d E =-.279481E-01 trial-energy change: -0.027948 1 .order -0.027730 -0.035203 -0.020257 step: 0.5575(harm= 0.5575) dis= 0.02928 next Energy= -678.344669 (dE=-0.415E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669010451067E+03 0.27008E-01 -0.18363E+01 1408 0.780E+00 0.118E+00 DAV: 2 -0.669049270248E+03 -0.38819E-01 -0.43079E-01 1664 0.114E+00 0.603E-01 DAV: 3 -0.669047226312E+03 0.20439E-02 -0.98884E-03 1856 0.215E-01 0.367E-01 DAV: 4 -0.669046751100E+03 0.47521E-03 -0.77094E-03 1632 0.187E-01 0.138E-01 DAV: 5 -0.669046723065E+03 0.28035E-04 -0.14795E-03 1792 0.869E-02 0.701E-02 DAV: 6 -0.669046804113E+03 -0.81049E-04 -0.40652E-04 1600 0.351E-02 174 F= -.67834492E+03 E0= -.67834492E+03 d E =-.417077E-01 curvature: -3.18 expect dE=-0.338E+00 dE for cont linesearch -0.395E-04 trial: gam= 0.77151 g(F)= 0.106E+00 g(S)= 0.000E+00 ort =-0.459E-02 (trialstep = 0.301E+00) search vector abs. value= 0.111E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669047135906E+03 -0.41284E-03 -0.10776E+01 1408 0.595E+00 0.964E-01 DAV: 2 -0.669069651852E+03 -0.22516E-01 -0.25595E-01 1664 0.876E-01 0.479E-01 DAV: 3 -0.669068424711E+03 0.12271E-02 -0.60452E-03 1792 0.165E-01 0.279E-01 DAV: 4 -0.669068098181E+03 0.32653E-03 -0.43888E-03 1600 0.139E-01 0.113E-01 DAV: 5 -0.669068098662E+03 -0.48021E-06 -0.74804E-04 1728 0.641E-02 175 F= -.67836913E+03 E0= -.67836913E+03 d E =-.242073E-01 trial-energy change: -0.024207 1 .order -0.023954 -0.030933 -0.016974 step: 0.6667(harm= 0.6667) dis= 0.02759 next Energy= -678.379193 (dE=-0.343E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669043078696E+03 0.25019E-01 -0.15883E+01 1408 0.722E+00 0.118E+00 DAV: 2 -0.669076388124E+03 -0.33309E-01 -0.37939E-01 1664 0.106E+00 0.588E-01 DAV: 3 -0.669074477898E+03 0.19102E-02 -0.89568E-03 1856 0.203E-01 0.342E-01 DAV: 4 -0.669073977661E+03 0.50024E-03 -0.68982E-03 1600 0.172E-01 0.140E-01 DAV: 5 -0.669073943282E+03 0.34378E-04 -0.11661E-03 1792 0.805E-02 0.628E-02 DAV: 6 -0.669074012413E+03 -0.69130E-04 -0.39909E-04 1600 0.349E-02 176 F= -.67837852E+03 E0= -.67837852E+03 d E =-.336031E-01 curvature: -3.60 expect dE=-0.554E+00 dE for cont linesearch -0.200E-03 trial: gam= 1.48064 g(F)= 0.154E+00 g(S)= 0.000E+00 ort =-0.786E-02 (trialstep = 0.162E+00) search vector abs. value= 0.256E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669078556039E+03 -0.46128E-02 -0.71561E+00 1408 0.483E+00 0.717E-01 DAV: 2 -0.669093522183E+03 -0.14966E-01 -0.16719E-01 1632 0.702E-01 0.352E-01 DAV: 3 -0.669092855301E+03 0.66688E-03 -0.37758E-03 1792 0.129E-01 0.213E-01 DAV: 4 -0.669092730345E+03 0.12496E-03 -0.27526E-03 1600 0.108E-01 0.886E-02 DAV: 5 -0.669092738313E+03 -0.79682E-05 -0.47651E-04 1728 0.512E-02 177 F= -.67839942E+03 E0= -.67839942E+03 d E =-.209018E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.020902 1 .order -0.020659 -0.023068 -0.018250 step: 0.6476(harm= 0.7752) dis= 0.03963 next Energy= -678.433749 (dE=-0.552E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668987207570E+03 0.10552E+00 -0.64168E+01 1408 0.145E+01 0.218E+00 DAV: 2 -0.669123526621E+03 -0.13632E+00 -0.15301E+00 1632 0.212E+00 0.107E+00 DAV: 3 -0.669116946995E+03 0.65796E-02 -0.35356E-02 1824 0.393E-01 0.650E-01 DAV: 4 -0.669115226494E+03 0.17205E-02 -0.25706E-02 1600 0.324E-01 0.278E-01 DAV: 5 -0.669115027760E+03 0.19873E-03 -0.44346E-03 1888 0.155E-01 0.123E-01 DAV: 6 -0.669115240036E+03 -0.21228E-03 -0.11649E-03 1600 0.610E-02 0.520E-02 DAV: 7 -0.669115296442E+03 -0.56406E-04 -0.92131E-05 1376 0.241E-02 178 F= -.67842835E+03 E0= -.67842835E+03 d E =-.498327E-01 curvature: -6.67 expect dE=-0.102E+01 dE for cont linesearch -0.196E-03 trial: gam= 0.78834 g(F)= 0.153E+00 g(S)= 0.000E+00 ort = 0.868E-02 (trialstep = 0.259E+00) search vector abs. value= 0.176E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669116543994E+03 -0.13040E-02 -0.12756E+01 1408 0.650E+00 0.110E+00 DAV: 2 -0.669143796893E+03 -0.27253E-01 -0.30358E-01 1664 0.952E-01 0.523E-01 DAV: 3 -0.669142279663E+03 0.15172E-02 -0.70073E-03 1792 0.177E-01 0.317E-01 DAV: 4 -0.669141918050E+03 0.36161E-03 -0.48552E-03 1600 0.146E-01 0.121E-01 DAV: 5 -0.669141910496E+03 0.75539E-05 -0.94456E-04 1856 0.710E-02 179 F= -.67845882E+03 E0= -.67845882E+03 d E =-.304656E-01 trial-energy change: -0.030466 1 .order -0.030311 -0.041466 -0.019155 step: 0.4814(harm= 0.4814) dis= 0.02361 next Energy= -678.466887 (dE=-0.385E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669127872811E+03 0.14045E-01 -0.93755E+00 1408 0.559E+00 0.948E-01 DAV: 2 -0.669147958801E+03 -0.20086E-01 -0.22351E-01 1664 0.817E-01 0.451E-01 DAV: 3 -0.669146858235E+03 0.11006E-02 -0.50699E-03 1792 0.153E-01 0.270E-01 DAV: 4 -0.669146626277E+03 0.23196E-03 -0.36285E-03 1600 0.125E-01 0.104E-01 DAV: 5 -0.669146617183E+03 0.90940E-05 -0.70458E-04 1824 0.619E-02 180 F= -.67846680E+03 E0= -.67846680E+03 d E =-.384413E-01 curvature: -2.65 expect dE=-0.310E+00 dE for cont linesearch -0.345E-07 trial: gam= 0.84691 g(F)= 0.117E+00 g(S)= 0.000E+00 ort =-0.151E-03 (trialstep = 0.304E+00) search vector abs. value= 0.138E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669141890401E+03 0.47359E-02 -0.14756E+01 1408 0.697E+00 0.104E+00 DAV: 2 -0.669172457019E+03 -0.30567E-01 -0.33878E-01 1664 0.998E-01 0.548E-01 DAV: 3 -0.669170894748E+03 0.15623E-02 -0.73773E-03 1856 0.179E-01 0.339E-01 DAV: 4 -0.669170523803E+03 0.37095E-03 -0.65043E-03 1600 0.167E-01 0.123E-01 DAV: 5 -0.669170493104E+03 0.30699E-04 -0.12309E-03 1760 0.778E-02 0.626E-02 DAV: 6 -0.669170548516E+03 -0.55412E-04 -0.36244E-04 1632 0.328E-02 181 F= -.67849538E+03 E0= -.67849538E+03 d E =-.285855E-01 trial-energy change: -0.028585 1 .order -0.028567 -0.035540 -0.021595 step: 0.7735(harm= 0.7735) dis= 0.03596 next Energy= -678.512083 (dE=-0.453E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669112875402E+03 0.57618E-01 -0.35412E+01 1408 0.108E+01 0.161E+00 DAV: 2 -0.669186669348E+03 -0.73794E-01 -0.81905E-01 1664 0.155E+00 0.852E-01 DAV: 3 -0.669182840060E+03 0.38293E-02 -0.18027E-02 1856 0.278E-01 0.530E-01 DAV: 4 -0.669181769204E+03 0.10709E-02 -0.15361E-02 1600 0.257E-01 0.195E-01 DAV: 5 -0.669181674230E+03 0.94973E-04 -0.29073E-03 1760 0.119E-01 0.962E-02 DAV: 6 -0.669181774528E+03 -0.10030E-03 -0.81372E-04 1632 0.492E-02 0.471E-02 DAV: 7 -0.669181809360E+03 -0.34832E-04 -0.59900E-05 1248 0.188E-02 182 F= -.67851368E+03 E0= -.67851368E+03 d E =-.468893E-01 curvature: -4.55 expect dE=-0.664E+00 dE for cont linesearch -0.356E-04 trial: gam= 1.09693 g(F)= 0.146E+00 g(S)= 0.000E+00 ort = 0.328E-02 (trialstep = 0.302E+00) search vector abs. value= 0.181E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669173146164E+03 0.86284E-02 -0.19187E+01 1408 0.795E+00 0.131E+00 DAV: 2 -0.669213240431E+03 -0.40094E-01 -0.45338E-01 1664 0.116E+00 0.609E-01 DAV: 3 -0.669211052196E+03 0.21882E-02 -0.10964E-02 1760 0.224E-01 0.337E-01 DAV: 4 -0.669210576357E+03 0.47584E-03 -0.63182E-03 1632 0.160E-01 0.133E-01 DAV: 5 -0.669210548860E+03 0.27496E-04 -0.11576E-03 1856 0.793E-02 0.585E-02 DAV: 6 -0.669210614616E+03 -0.65756E-04 -0.28155E-04 1664 0.307E-02 183 F= -.67854609E+03 E0= -.67854609E+03 d E =-.324074E-01 trial-energy change: -0.032407 1 .order -0.031497 -0.045199 -0.017795 step: 0.4537(harm= 0.4989) dis= 0.02213 next Energy= -678.550654 (dE=-0.370E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669205621777E+03 0.49271E-02 -0.47992E+00 1408 0.397E+00 0.656E-01 DAV: 2 -0.669215653642E+03 -0.10032E-01 -0.11313E-01 1664 0.580E-01 0.303E-01 DAV: 3 -0.669215130570E+03 0.52307E-03 -0.27053E-03 1760 0.112E-01 0.168E-01 DAV: 4 -0.669215040389E+03 0.90180E-04 -0.15439E-03 1664 0.795E-02 0.660E-02 DAV: 5 -0.669215046120E+03 -0.57303E-05 -0.28527E-04 1696 0.400E-02 184 F= -.67855228E+03 E0= -.67855228E+03 d E =-.385914E-01 curvature: -2.86 expect dE=-0.257E+00 dE for cont linesearch -0.605E-03 ZBRENT: extrapolating opt : 0.5290 next Energy= -678.553013 (dE=-0.393E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669212455148E+03 0.25852E-02 -0.11844E+00 1472 0.198E+00 0.328E-01 DAV: 2 -0.669214940979E+03 -0.24858E-02 -0.27936E-02 1664 0.288E-01 0.150E-01 DAV: 3 -0.669214818934E+03 0.12205E-03 -0.66008E-04 1792 0.562E-02 0.835E-02 DAV: 4 -0.669214812419E+03 0.65152E-05 -0.39456E-04 1664 0.400E-02 185 F= -.67855290E+03 E0= -.67855290E+03 d E =-.392186E-01 curvature: -3.49 expect dE=-0.421E+00 dE for cont linesearch -0.145E-03 trial: gam= 0.89825 g(F)= 0.121E+00 g(S)= 0.000E+00 ort =-0.868E-02 (trialstep = 0.348E+00) search vector abs. value= 0.157E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669198104521E+03 0.16714E-01 -0.22340E+01 1408 0.858E+00 0.141E+00 DAV: 2 -0.669244976926E+03 -0.46872E-01 -0.52250E-01 1664 0.123E+00 0.716E-01 DAV: 3 -0.669242474793E+03 0.25021E-02 -0.12009E-02 1792 0.234E-01 0.418E-01 DAV: 4 -0.669241924059E+03 0.55073E-03 -0.98608E-03 1600 0.206E-01 0.154E-01 DAV: 5 -0.669241818071E+03 0.10599E-03 -0.17258E-03 1760 0.949E-02 0.779E-02 DAV: 6 -0.669241866155E+03 -0.48084E-04 -0.58680E-04 1632 0.427E-02 186 F= -.67858331E+03 E0= -.67858331E+03 d E =-.304060E-01 trial-energy change: -0.030406 1 .order -0.028541 -0.039289 -0.017793 step: 0.5109(harm= 0.6356) dis= 0.02349 next Energy= -678.587675 (dE=-0.348E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669237262816E+03 0.45553E-02 -0.49248E+00 1408 0.403E+00 0.661E-01 DAV: 2 -0.669247624422E+03 -0.10362E-01 -0.11492E-01 1664 0.579E-01 0.334E-01 DAV: 3 -0.669247115939E+03 0.50848E-03 -0.26075E-03 1792 0.108E-01 0.197E-01 DAV: 4 -0.669247017437E+03 0.98502E-04 -0.20820E-03 1600 0.954E-02 0.719E-02 DAV: 5 -0.669247008281E+03 0.91563E-05 -0.36899E-04 1728 0.441E-02 187 F= -.67858999E+03 E0= -.67858999E+03 d E =-.370854E-01 curvature: -3.58 expect dE=-0.378E+00 dE for cont linesearch -0.183E-02 ZBRENT: increasing intervall opt : 0.8372 next Energy= -678.591751 (dE=-0.388E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669204504509E+03 0.42513E-01 -0.19627E+01 1408 0.804E+00 0.132E+00 DAV: 2 -0.669245788990E+03 -0.41284E-01 -0.46001E-01 1664 0.116E+00 0.673E-01 DAV: 3 -0.669243606764E+03 0.21822E-02 -0.10544E-02 1856 0.220E-01 0.392E-01 DAV: 4 -0.669243129270E+03 0.47749E-03 -0.87683E-03 1600 0.194E-01 0.147E-01 DAV: 5 -0.669243031224E+03 0.98047E-04 -0.15287E-03 1760 0.894E-02 0.742E-02 DAV: 6 -0.669243076319E+03 -0.45096E-04 -0.53164E-04 1600 0.407E-02 188 F= -.67858907E+03 E0= -.67858907E+03 d E =-.361661E-01 curvature: -3.45 expect dE=-0.878E+00 dE for cont linesearch -0.306E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6517 next Energy= -678.591980 (dE=-0.391E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669235461184E+03 0.75700E-02 -0.63308E+00 1408 0.457E+00 0.736E-01 DAV: 2 -0.669248663387E+03 -0.13202E-01 -0.14794E-01 1696 0.657E-01 0.389E-01 DAV: 3 -0.669247935535E+03 0.72785E-03 -0.33338E-03 1792 0.123E-01 0.234E-01 DAV: 4 -0.669247785466E+03 0.15007E-03 -0.28460E-03 1664 0.109E-01 0.864E-02 DAV: 5 -0.669247758678E+03 0.26788E-04 -0.48746E-04 1760 0.505E-02 189 F= -.67859205E+03 E0= -.67859205E+03 d E =-.391457E-01 curvature: -2.25 expect dE=-0.346E+00 dE for cont linesearch -0.265E-05 trial: gam= 1.15177 g(F)= 0.154E+00 g(S)= 0.000E+00 ort = 0.136E-02 (trialstep = 0.286E+00) search vector abs. value= 0.224E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669235298613E+03 0.12487E-01 -0.21933E+01 1408 0.845E+00 0.118E+00 DAV: 2 -0.669280983066E+03 -0.45684E-01 -0.51070E-01 1600 0.122E+00 0.597E-01 DAV: 3 -0.669278597580E+03 0.23855E-02 -0.11621E-02 1792 0.224E-01 0.359E-01 DAV: 4 -0.669277805505E+03 0.79208E-03 -0.87585E-03 1696 0.193E-01 0.151E-01 DAV: 5 -0.669277725744E+03 0.79761E-04 -0.15077E-03 1760 0.883E-02 0.712E-02 DAV: 6 -0.669277766062E+03 -0.40318E-04 -0.46804E-04 1600 0.389E-02 190 F= -.67862738E+03 E0= -.67862738E+03 d E =-.353333E-01 trial-energy change: -0.035333 1 .order -0.034797 -0.044560 -0.025034 step: 0.5635(harm= 0.6535) dis= 0.03289 next Energy= -678.639986 (dE=-0.479E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669249711469E+03 0.28014E-01 -0.20562E+01 1408 0.819E+00 0.115E+00 DAV: 2 -0.669292863678E+03 -0.43152E-01 -0.48034E-01 1632 0.118E+00 0.576E-01 DAV: 3 -0.669290688338E+03 0.21753E-02 -0.10807E-02 1856 0.218E-01 0.346E-01 DAV: 4 -0.669290031895E+03 0.65644E-03 -0.82617E-03 1632 0.189E-01 0.147E-01 DAV: 5 -0.669289973083E+03 0.58812E-04 -0.14384E-03 1792 0.873E-02 0.698E-02 DAV: 6 -0.669290030714E+03 -0.57630E-04 -0.45756E-04 1632 0.389E-02 191 F= -.67864468E+03 E0= -.67864468E+03 d E =-.526350E-01 curvature: -4.41 expect dE=-0.495E+00 dE for cont linesearch -0.124E-02 ZBRENT: extrapolating opt : 0.6752 next Energy= -678.646087 (dE=-0.540E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669283370863E+03 0.66022E-02 -0.33466E+00 1408 0.330E+00 0.469E-01 DAV: 2 -0.669290388227E+03 -0.70174E-02 -0.77876E-02 1600 0.475E-01 0.231E-01 DAV: 3 -0.669290055011E+03 0.33322E-03 -0.17349E-03 1792 0.876E-02 0.139E-01 DAV: 4 -0.669289980133E+03 0.74878E-04 -0.13254E-03 1632 0.763E-02 0.588E-02 DAV: 5 -0.669289983586E+03 -0.34530E-05 -0.23606E-04 1696 0.357E-02 192 F= -.67864664E+03 E0= -.67864664E+03 d E =-.545895E-01 curvature: -4.97 expect dE=-0.773E+00 dE for cont linesearch -0.676E-04 trial: gam= 1.01589 g(F)= 0.155E+00 g(S)= 0.000E+00 ort = 0.551E-02 (trialstep = 0.329E+00) search vector abs. value= 0.247E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669258679650E+03 0.31300E-01 -0.32316E+01 1408 0.103E+01 0.162E+00 DAV: 2 -0.669326579933E+03 -0.67900E-01 -0.76392E-01 1664 0.149E+00 0.792E-01 DAV: 3 -0.669322902747E+03 0.36772E-02 -0.17419E-02 1824 0.281E-01 0.469E-01 DAV: 4 -0.669322078195E+03 0.82455E-03 -0.13202E-02 1664 0.236E-01 0.189E-01 DAV: 5 -0.669321955598E+03 0.12260E-03 -0.24447E-03 1760 0.115E-01 0.912E-02 DAV: 6 -0.669322060051E+03 -0.10445E-03 -0.67676E-04 1632 0.456E-02 0.431E-02 DAV: 7 -0.669322096119E+03 -0.36068E-04 -0.48890E-05 1216 0.179E-02 193 F= -.67868602E+03 E0= -.67868602E+03 d E =-.393836E-01 trial-energy change: -0.039384 1 .order -0.038851 -0.052961 -0.024741 step: 0.5702(harm= 0.6176) dis= 0.03428 next Energy= -678.695297 (dE=-0.487E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669294181358E+03 0.27879E-01 -0.17367E+01 1408 0.755E+00 0.120E+00 DAV: 2 -0.669330314632E+03 -0.36133E-01 -0.40752E-01 1664 0.109E+00 0.575E-01 DAV: 3 -0.669328312810E+03 0.20018E-02 -0.93215E-03 1824 0.205E-01 0.333E-01 DAV: 4 -0.669327885621E+03 0.42719E-03 -0.67605E-03 1664 0.169E-01 0.135E-01 DAV: 5 -0.669327844136E+03 0.41485E-04 -0.12383E-03 1728 0.811E-02 0.617E-02 DAV: 6 -0.669327912267E+03 -0.68130E-04 -0.34263E-04 1632 0.325E-02 194 F= -.67869710E+03 E0= -.67869710E+03 d E =-.504586E-01 curvature: -4.62 expect dE=-0.553E+00 dE for cont linesearch -0.257E-03 trial: gam= 0.76747 g(F)= 0.120E+00 g(S)= 0.000E+00 ort = 0.117E-01 (trialstep = 0.377E+00) search vector abs. value= 0.160E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669302110894E+03 0.25733E-01 -0.26948E+01 1408 0.943E+00 0.156E+00 DAV: 2 -0.669358668315E+03 -0.56557E-01 -0.63183E-01 1664 0.136E+00 0.739E-01 DAV: 3 -0.669355606482E+03 0.30618E-02 -0.14357E-02 1792 0.254E-01 0.431E-01 DAV: 4 -0.669354789209E+03 0.81727E-03 -0.10315E-02 1696 0.214E-01 0.167E-01 DAV: 5 -0.669354727855E+03 0.61354E-04 -0.17351E-03 1696 0.965E-02 0.799E-02 DAV: 6 -0.669354794898E+03 -0.67043E-04 -0.66777E-04 1632 0.463E-02 195 F= -.67872986E+03 E0= -.67872986E+03 d E =-.327599E-01 trial-energy change: -0.032760 1 .order -0.031480 -0.048589 -0.014371 step: 0.4995(harm= 0.5358) dis= 0.02366 next Energy= -678.732227 (dE=-0.351E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669350804897E+03 0.39230E-02 -0.28305E+00 1408 0.306E+00 0.508E-01 DAV: 2 -0.669356751305E+03 -0.59464E-02 -0.66106E-02 1664 0.440E-01 0.237E-01 DAV: 3 -0.669356460885E+03 0.29042E-03 -0.14848E-03 1792 0.822E-02 0.138E-01 DAV: 4 -0.669356413220E+03 0.47665E-04 -0.10524E-03 1632 0.692E-02 0.527E-02 DAV: 5 -0.669356428147E+03 -0.14927E-04 -0.17610E-04 1600 0.313E-02 196 F= -.67873338E+03 E0= -.67873338E+03 d E =-.362861E-01 curvature: -3.14 expect dE=-0.323E+00 dE for cont linesearch -0.415E-03 trial: gam= 0.83388 g(F)= 0.103E+00 g(S)= 0.000E+00 ort = 0.145E-01 (trialstep = 0.402E+00) search vector abs. value= 0.124E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669342180312E+03 0.14233E-01 -0.22842E+01 1408 0.863E+00 0.125E+00 DAV: 2 -0.669389701008E+03 -0.47521E-01 -0.52499E-01 1600 0.123E+00 0.636E-01 DAV: 3 -0.669387312405E+03 0.23886E-02 -0.11177E-02 1792 0.222E-01 0.376E-01 DAV: 4 -0.669386709628E+03 0.60278E-03 -0.81203E-03 1632 0.183E-01 0.148E-01 DAV: 5 -0.669386656944E+03 0.52684E-04 -0.15746E-03 1856 0.907E-02 0.679E-02 DAV: 6 -0.669386726705E+03 -0.69761E-04 -0.37668E-04 1632 0.354E-02 197 F= -.67876885E+03 E0= -.67876885E+03 d E =-.354692E-01 trial-energy change: -0.035469 1 .order -0.034964 -0.046096 -0.023832 step: 0.7450(harm= 0.8318) dis= 0.03056 next Energy= -678.779351 (dE=-0.460E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669363257528E+03 0.23399E-01 -0.16712E+01 1408 0.736E+00 0.107E+00 DAV: 2 -0.669397979418E+03 -0.34722E-01 -0.38357E-01 1632 0.105E+00 0.538E-01 DAV: 3 -0.669396285708E+03 0.16937E-02 -0.81489E-03 1792 0.189E-01 0.318E-01 DAV: 4 -0.669395852625E+03 0.43308E-03 -0.57522E-03 1600 0.155E-01 0.125E-01 DAV: 5 -0.669395827079E+03 0.25546E-04 -0.11197E-03 1824 0.768E-02 0.575E-02 DAV: 6 -0.669395885427E+03 -0.58348E-04 -0.27101E-04 1600 0.305E-02 198 F= -.67878239E+03 E0= -.67878239E+03 d E =-.490026E-01 curvature: -4.30 expect dE=-0.532E+00 dE for cont linesearch -0.787E-03 trial: gam= 1.15849 g(F)= 0.124E+00 g(S)= 0.000E+00 ort = 0.150E-01 (trialstep = 0.320E+00) search vector abs. value= 0.182E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669383976328E+03 0.11851E-01 -0.21724E+01 1408 0.841E+00 0.129E+00 DAV: 2 -0.669429041554E+03 -0.45065E-01 -0.49763E-01 1664 0.120E+00 0.622E-01 DAV: 3 -0.669426781605E+03 0.22599E-02 -0.10687E-02 1856 0.212E-01 0.381E-01 DAV: 4 -0.669426082450E+03 0.69916E-03 -0.85758E-03 1600 0.194E-01 0.139E-01 DAV: 5 -0.669426030405E+03 0.52045E-04 -0.16165E-03 1792 0.888E-02 0.749E-02 DAV: 6 -0.669426079969E+03 -0.49565E-04 -0.48711E-04 1632 0.405E-02 199 F= -.67881753E+03 E0= -.67881753E+03 d E =-.351476E-01 trial-energy change: -0.035148 1 .order -0.033704 -0.045193 -0.022215 step: 0.5127(harm= 0.6292) dis= 0.02755 next Energy= -678.824544 (dE=-0.422E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669418271677E+03 0.77587E-02 -0.79030E+00 1408 0.508E+00 0.782E-01 DAV: 2 -0.669434674899E+03 -0.16403E-01 -0.18114E-01 1664 0.727E-01 0.376E-01 DAV: 3 -0.669433860586E+03 0.81431E-03 -0.38396E-03 1856 0.128E-01 0.231E-01 DAV: 4 -0.669433624779E+03 0.23581E-03 -0.31669E-03 1632 0.119E-01 0.840E-02 DAV: 5 -0.669433615366E+03 0.94129E-05 -0.60337E-04 1728 0.547E-02 200 F= -.67882803E+03 E0= -.67882803E+03 d E =-.456393E-01 curvature: -3.47 expect dE=-0.266E+00 dE for cont linesearch -0.249E-02 ZBRENT: increasing intervall opt : 0.8983 next Energy= -678.829110 (dE=-0.467E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669364214294E+03 0.69410E-01 -0.31505E+01 1408 0.101E+01 0.155E+00 DAV: 2 -0.669429939654E+03 -0.65725E-01 -0.72766E-01 1664 0.146E+00 0.757E-01 DAV: 3 -0.669426558020E+03 0.33816E-02 -0.15530E-02 1856 0.260E-01 0.464E-01 DAV: 4 -0.669425484188E+03 0.10738E-02 -0.13065E-02 1664 0.240E-01 0.173E-01 DAV: 5 -0.669425370562E+03 0.11363E-03 -0.24174E-03 1760 0.110E-01 0.935E-02 DAV: 6 -0.669425434153E+03 -0.63591E-04 -0.78227E-04 1632 0.519E-02 201 F= -.67882566E+03 E0= -.67882566E+03 d E =-.432767E-01 curvature: -1.51 expect dE=-0.447E+00 dE for cont linesearch -0.255E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6649 next Energy= -678.830775 (dE=-0.484E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669412468664E+03 0.12902E-01 -0.11521E+01 1408 0.611E+00 0.930E-01 DAV: 2 -0.669436086032E+03 -0.23617E-01 -0.26215E-01 1664 0.875E-01 0.461E-01 DAV: 3 -0.669434856615E+03 0.12294E-02 -0.56919E-03 1792 0.157E-01 0.286E-01 DAV: 4 -0.669434486231E+03 0.37038E-03 -0.48238E-03 1632 0.146E-01 0.108E-01 DAV: 5 -0.669434449473E+03 0.36757E-04 -0.89252E-04 1792 0.661E-02 202 F= -.67883117E+03 E0= -.67883117E+03 d E =-.487870E-01 curvature: -1.63 expect dE=-0.224E+00 dE for cont linesearch -0.102E-04 trial: gam= 1.38759 g(F)= 0.138E+00 g(S)= 0.000E+00 ort = 0.338E-02 (trialstep = 0.194E+00) search vector abs. value= 0.365E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669423673140E+03 0.10813E-01 -0.15841E+01 1408 0.715E+00 0.930E-01 DAV: 2 -0.669455923072E+03 -0.32250E-01 -0.35621E-01 1632 0.102E+00 0.502E-01 DAV: 3 -0.669454426131E+03 0.14969E-02 -0.73900E-03 1792 0.175E-01 0.313E-01 DAV: 4 -0.669453842907E+03 0.58322E-03 -0.61931E-03 1664 0.165E-01 0.122E-01 DAV: 5 -0.669453799130E+03 0.43778E-04 -0.11343E-03 1792 0.736E-02 0.623E-02 DAV: 6 -0.669453817839E+03 -0.18709E-04 -0.35613E-04 1600 0.350E-02 203 F= -.67885470E+03 E0= -.67885470E+03 d E =-.235305E-01 trial-energy change: -0.023530 1 .order -0.022983 -0.027600 -0.018365 step: 0.4131(harm= 0.5793) dis= 0.03164 next Energy= -678.865882 (dE=-0.347E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669425955467E+03 0.27844E-01 -0.20257E+01 1408 0.808E+00 0.107E+00 DAV: 2 -0.669467717021E+03 -0.41762E-01 -0.46039E-01 1632 0.116E+00 0.566E-01 DAV: 3 -0.669465854780E+03 0.18622E-02 -0.94035E-03 1824 0.199E-01 0.352E-01 DAV: 4 -0.669465215976E+03 0.63880E-03 -0.79937E-03 1632 0.187E-01 0.140E-01 DAV: 5 -0.669465162060E+03 0.53917E-04 -0.14566E-03 1760 0.849E-02 0.707E-02 DAV: 6 -0.669465206979E+03 -0.44919E-04 -0.48605E-04 1632 0.410E-02 204 F= -.67887068E+03 E0= -.67887068E+03 d E =-.395068E-01 curvature: -6.04 expect dE=-0.757E+00 dE for cont linesearch -0.243E-02 ZBRENT: increasing intervall opt : 0.8515 next Energy= -678.862733 (dE=-0.316E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669292255049E+03 0.17291E+00 -0.80846E+01 1408 0.161E+01 0.215E+00 DAV: 2 -0.669462582267E+03 -0.17033E+00 -0.18844E+00 1664 0.233E+00 0.116E+00 DAV: 3 -0.669455027055E+03 0.75552E-02 -0.39182E-02 1824 0.404E-01 0.734E-01 DAV: 4 -0.669452075772E+03 0.29513E-02 -0.32744E-02 1632 0.377E-01 0.295E-01 DAV: 5 -0.669451809125E+03 0.26665E-03 -0.57524E-03 1760 0.170E-01 0.151E-01 DAV: 6 -0.669451954865E+03 -0.14574E-03 -0.20108E-03 1632 0.847E-02 0.647E-02 DAV: 7 -0.669451989902E+03 -0.35038E-04 -0.20486E-04 1568 0.311E-02 205 F= -.67886612E+03 E0= -.67886612E+03 d E =-.349470E-01 curvature: 19.74 expect dE= 0.654E+01 dE for cont linesearch 0.288E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5640 next Energy= -678.873571 (dE=-0.424E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669399401061E+03 0.52554E-01 -0.34720E+01 1408 0.105E+01 0.144E+00 DAV: 2 -0.669470895579E+03 -0.71495E-01 -0.78455E-01 1696 0.151E+00 0.751E-01 DAV: 3 -0.669467376774E+03 0.35188E-02 -0.16061E-02 1792 0.266E-01 0.452E-01 DAV: 4 -0.669466365963E+03 0.10108E-02 -0.12942E-02 1632 0.237E-01 0.180E-01 DAV: 5 -0.669466279440E+03 0.86523E-04 -0.23662E-03 1760 0.109E-01 0.864E-02 DAV: 6 -0.669466328617E+03 -0.49177E-04 -0.66955E-04 1632 0.460E-02 206 F= -.67887487E+03 E0= -.67887487E+03 d E =-.436960E-01 curvature: -1.98 expect dE=-0.335E+00 dE for cont linesearch -0.164E-03 trial: gam= 0.77019 g(F)= 0.169E+00 g(S)= 0.000E+00 ort = 0.174E-01 (trialstep = 0.268E+00) search vector abs. value= 0.236E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669459124495E+03 0.71549E-02 -0.19640E+01 1408 0.800E+00 0.132E+00 DAV: 2 -0.669499653525E+03 -0.40529E-01 -0.45442E-01 1664 0.116E+00 0.612E-01 DAV: 3 -0.669497287793E+03 0.23657E-02 -0.10034E-02 1792 0.215E-01 0.373E-01 DAV: 4 -0.669496593379E+03 0.69441E-03 -0.78363E-03 1664 0.187E-01 0.142E-01 DAV: 5 -0.669496509752E+03 0.83627E-04 -0.14951E-03 1792 0.884E-02 0.655E-02 DAV: 6 -0.669496533110E+03 -0.23359E-04 -0.43834E-04 1600 0.386E-02 207 F= -.67890950E+03 E0= -.67890950E+03 d E =-.346278E-01 trial-energy change: -0.034628 1 .order -0.034942 -0.048836 -0.021047 step: 0.4707(harm= 0.4707) dis= 0.02759 next Energy= -678.917781 (dE=-0.429E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669480939415E+03 0.15570E-01 -0.11296E+01 1408 0.605E+00 0.101E+00 DAV: 2 -0.669504331312E+03 -0.23392E-01 -0.26142E-01 1664 0.881E-01 0.459E-01 DAV: 3 -0.669503023367E+03 0.13079E-02 -0.56745E-03 1824 0.161E-01 0.278E-01 DAV: 4 -0.669502659785E+03 0.36358E-03 -0.43072E-03 1632 0.140E-01 0.105E-01 DAV: 5 -0.669502632903E+03 0.26882E-04 -0.84199E-04 1792 0.668E-02 208 F= -.67891879E+03 E0= -.67891879E+03 d E =-.439246E-01 curvature: -3.05 expect dE=-0.326E+00 dE for cont linesearch -0.218E-03 trial: gam= 0.56273 g(F)= 0.107E+00 g(S)= 0.000E+00 ort = 0.130E-01 (trialstep = 0.308E+00) search vector abs. value= 0.868E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669508264188E+03 -0.56044E-02 -0.92354E+00 1408 0.548E+00 0.987E-01 DAV: 2 -0.669527287826E+03 -0.19024E-01 -0.21723E-01 1696 0.802E-01 0.486E-01 DAV: 3 -0.669526091168E+03 0.11967E-02 -0.51243E-03 1824 0.153E-01 0.297E-01 DAV: 4 -0.669525813929E+03 0.27724E-03 -0.43005E-03 1632 0.137E-01 0.104E-01 DAV: 5 -0.669525764749E+03 0.49181E-04 -0.77803E-04 1728 0.676E-02 209 F= -.67894443E+03 E0= -.67894443E+03 d E =-.256328E-01 trial-energy change: -0.025633 1 .order -0.025975 -0.035226 -0.016723 step: 0.5872(harm= 0.5872) dis= 0.02193 next Energy= -678.952326 (dE=-0.335E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669516371932E+03 0.94420E-02 -0.75476E+00 1408 0.495E+00 0.890E-01 DAV: 2 -0.669531975697E+03 -0.15604E-01 -0.17800E-01 1664 0.727E-01 0.440E-01 DAV: 3 -0.669531012580E+03 0.96312E-03 -0.42447E-03 1856 0.139E-01 0.269E-01 DAV: 4 -0.669530778250E+03 0.23433E-03 -0.36525E-03 1632 0.127E-01 0.959E-02 DAV: 5 -0.669530735477E+03 0.42773E-04 -0.67287E-04 1760 0.625E-02 210 F= -.67895153E+03 E0= -.67895153E+03 d E =-.327355E-01 curvature: -2.23 expect dE=-0.225E+00 dE for cont linesearch -0.166E-06 trial: gam= 1.02796 g(F)= 0.101E+00 g(S)= 0.000E+00 ort = 0.254E-03 (trialstep = 0.310E+00) search vector abs. value= 0.102E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669532314883E+03 -0.15366E-02 -0.10363E+01 1408 0.582E+00 0.904E-01 DAV: 2 -0.669554012922E+03 -0.21698E-01 -0.24442E-01 1664 0.853E-01 0.441E-01 DAV: 3 -0.669552880963E+03 0.11320E-02 -0.53132E-03 1792 0.159E-01 0.256E-01 DAV: 4 -0.669552604352E+03 0.27661E-03 -0.39609E-03 1600 0.130E-01 0.101E-01 DAV: 5 -0.669552574968E+03 0.29385E-04 -0.71291E-04 1856 0.650E-02 211 F= -.67897556E+03 E0= -.67897556E+03 d E =-.240318E-01 trial-energy change: -0.024032 1 .order -0.024386 -0.031338 -0.017433 step: 0.6996(harm= 0.6996) dis= 0.02709 next Energy= -678.986843 (dE=-0.353E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669528770986E+03 0.23833E-01 -0.16274E+01 1408 0.731E+00 0.114E+00 DAV: 2 -0.669562904843E+03 -0.34134E-01 -0.38535E-01 1664 0.107E+00 0.554E-01 DAV: 3 -0.669561120607E+03 0.17842E-02 -0.83731E-03 1792 0.199E-01 0.319E-01 DAV: 4 -0.669560641630E+03 0.47898E-03 -0.61191E-03 1600 0.162E-01 0.126E-01 DAV: 5 -0.669560589297E+03 0.52333E-04 -0.11062E-03 1920 0.808E-02 0.594E-02 DAV: 6 -0.669560641104E+03 -0.51807E-04 -0.31075E-04 1632 0.359E-02 212 F= -.67898613E+03 E0= -.67898613E+03 d E =-.345982E-01 curvature: -3.53 expect dE=-0.425E+00 dE for cont linesearch -0.253E-04 trial: gam= 1.08945 g(F)= 0.120E+00 g(S)= 0.000E+00 ort =-0.270E-02 (trialstep = 0.299E+00) search vector abs. value= 0.132E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669560008222E+03 0.58107E-03 -0.12784E+01 1408 0.656E+00 0.108E+00 DAV: 2 -0.669586768724E+03 -0.26761E-01 -0.29554E-01 1664 0.943E-01 0.542E-01 DAV: 3 -0.669585256272E+03 0.15125E-02 -0.60667E-03 1824 0.166E-01 0.334E-01 DAV: 4 -0.669584820146E+03 0.43613E-03 -0.58287E-03 1600 0.169E-01 0.101E-01 DAV: 5 -0.669584804125E+03 0.16020E-04 -0.11774E-03 1728 0.747E-02 0.648E-02 DAV: 6 -0.669584822830E+03 -0.18705E-04 -0.41429E-04 1632 0.381E-02 213 F= -.67901257E+03 E0= -.67901257E+03 d E =-.264476E-01 trial-energy change: -0.026448 1 .order -0.025869 -0.035077 -0.016660 step: 0.5039(harm= 0.5692) dis= 0.01919 next Energy= -679.018479 (dE=-0.324E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669578789260E+03 0.60149E-02 -0.60220E+00 1408 0.450E+00 0.750E-01 DAV: 2 -0.669591421135E+03 -0.12632E-01 -0.13952E-01 1664 0.648E-01 0.372E-01 DAV: 3 -0.669590715880E+03 0.70526E-03 -0.28601E-03 1824 0.114E-01 0.228E-01 DAV: 4 -0.669590532608E+03 0.18327E-03 -0.27080E-03 1600 0.116E-01 0.687E-02 DAV: 5 -0.669590536114E+03 -0.35064E-05 -0.55368E-04 1728 0.509E-02 214 F= -.67901975E+03 E0= -.67901975E+03 d E =-.336224E-01 curvature: -3.02 expect dE=-0.255E+00 dE for cont linesearch -0.436E-03 trial: gam= 0.53374 g(F)= 0.842E-01 g(S)= 0.000E+00 ort = 0.138E-01 (trialstep = 0.340E+00) search vector abs. value= 0.476E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669602024726E+03 -0.11492E-01 -0.53470E+00 1408 0.429E+00 0.793E-01 DAV: 2 -0.669613465974E+03 -0.11441E-01 -0.13042E-01 1664 0.639E-01 0.358E-01 DAV: 3 -0.669612735174E+03 0.73080E-03 -0.31826E-03 1824 0.125E-01 0.210E-01 DAV: 4 -0.669612591716E+03 0.14346E-03 -0.22851E-03 1632 0.101E-01 0.769E-02 DAV: 5 -0.669612594391E+03 -0.26748E-05 -0.40102E-04 1728 0.484E-02 215 F= -.67904309E+03 E0= -.67904309E+03 d E =-.233444E-01 trial-energy change: -0.023344 1 .order -0.023536 -0.031133 -0.015940 step: 0.6964(harm= 0.6964) dis= 0.01753 next Energy= -679.051648 (dE=-0.319E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669607805721E+03 0.47860E-02 -0.58826E+00 1408 0.451E+00 0.831E-01 DAV: 2 -0.669620361481E+03 -0.12556E-01 -0.14298E-01 1664 0.670E-01 0.374E-01 DAV: 3 -0.669619549663E+03 0.81182E-03 -0.34504E-03 1856 0.130E-01 0.217E-01 DAV: 4 -0.669619377188E+03 0.17248E-03 -0.24859E-03 1632 0.106E-01 0.796E-02 DAV: 5 -0.669619374210E+03 0.29781E-05 -0.43522E-04 1728 0.505E-02 216 F= -.67905117E+03 E0= -.67905117E+03 d E =-.314251E-01 curvature: -1.81 expect dE=-0.206E+00 dE for cont linesearch -0.334E-05 trial: gam= 1.49139 g(F)= 0.114E+00 g(S)= 0.000E+00 ort =-0.937E-03 (trialstep = 0.167E+00) search vector abs. value= 0.117E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669628809980E+03 -0.94328E-02 -0.29075E+00 1408 0.319E+00 0.556E-01 DAV: 2 -0.669635074300E+03 -0.62643E-02 -0.70070E-02 1664 0.470E-01 0.242E-01 DAV: 3 -0.669634775786E+03 0.29851E-03 -0.15744E-03 1824 0.882E-02 0.141E-01 DAV: 4 -0.669634765934E+03 0.98515E-05 -0.12218E-03 1600 0.723E-02 0.563E-02 DAV: 5 -0.669634770380E+03 -0.44455E-05 -0.20504E-04 1568 0.353E-02 217 F= -.67906796E+03 E0= -.67906796E+03 d E =-.167870E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.016787 1 .order -0.016827 -0.018814 -0.014839 step: 0.6692(harm= 0.7919) dis= 0.02814 next Energy= -679.095698 (dE=-0.445E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669604241459E+03 0.30524E-01 -0.26202E+01 1408 0.956E+00 0.166E+00 DAV: 2 -0.669660328465E+03 -0.56087E-01 -0.62937E-01 1664 0.141E+00 0.729E-01 DAV: 3 -0.669657452453E+03 0.28760E-02 -0.14343E-02 1824 0.262E-01 0.427E-01 DAV: 4 -0.669656927700E+03 0.52475E-03 -0.10783E-02 1600 0.216E-01 0.170E-01 DAV: 5 -0.669656866196E+03 0.61504E-04 -0.19075E-03 1888 0.104E-01 0.864E-02 DAV: 6 -0.669656966435E+03 -0.10024E-03 -0.52112E-04 1600 0.440E-02 0.394E-02 DAV: 7 -0.669656998336E+03 -0.31902E-04 -0.41473E-05 1152 0.174E-02 218 F= -.67909435E+03 E0= -.67909435E+03 d E =-.431743E-01 curvature: -3.96 expect dE=-0.444E+00 dE for cont linesearch -0.616E-03 trial: gam= 0.68581 g(F)= 0.112E+00 g(S)= 0.000E+00 ort = 0.135E-01 (trialstep = 0.268E+00) search vector abs. value= 0.681E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669671395431E+03 -0.14429E-01 -0.47103E+00 1408 0.406E+00 0.851E-01 DAV: 2 -0.669681489304E+03 -0.10094E-01 -0.11432E-01 1728 0.600E-01 0.348E-01 DAV: 3 -0.669680685622E+03 0.80368E-03 -0.27275E-03 1792 0.115E-01 0.203E-01 DAV: 4 -0.669680535804E+03 0.14982E-03 -0.19415E-03 1664 0.943E-02 0.619E-02 DAV: 5 -0.669680550995E+03 -0.15191E-04 -0.36233E-04 1696 0.428E-02 219 F= -.67911981E+03 E0= -.67911981E+03 d E =-.254644E-01 trial-energy change: -0.025464 1 .order -0.025431 -0.032493 -0.018370 step: 0.6159(harm= 0.6159) dis= 0.02050 next Energy= -679.131728 (dE=-0.374E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669674127554E+03 0.64082E-02 -0.79571E+00 1408 0.527E+00 0.111E+00 DAV: 2 -0.669691215249E+03 -0.17088E-01 -0.19354E-01 1728 0.780E-01 0.459E-01 DAV: 3 -0.669689851282E+03 0.13640E-02 -0.45568E-03 1792 0.150E-01 0.268E-01 DAV: 4 -0.669689587118E+03 0.26416E-03 -0.33871E-03 1664 0.125E-01 0.803E-02 DAV: 5 -0.669689598779E+03 -0.11661E-04 -0.64218E-04 1696 0.569E-02 220 F= -.67913138E+03 E0= -.67913138E+03 d E =-.370278E-01 curvature: -1.73 expect dE=-0.228E+00 dE for cont linesearch -0.226E-09 trial: gam= 1.32358 g(F)= 0.132E+00 g(S)= 0.000E+00 ort = 0.945E-05 (trialstep = 0.173E+00) search vector abs. value= 0.133E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669701721174E+03 -0.12134E-01 -0.34336E+00 1408 0.347E+00 0.565E-01 DAV: 2 -0.669708974053E+03 -0.72529E-02 -0.81918E-02 1696 0.511E-01 0.276E-01 DAV: 3 -0.669708579351E+03 0.39470E-03 -0.18214E-03 1824 0.948E-02 0.166E-01 DAV: 4 -0.669708543007E+03 0.36343E-04 -0.15802E-03 1632 0.826E-02 0.632E-02 DAV: 5 -0.669708553234E+03 -0.10226E-04 -0.27438E-04 1696 0.404E-02 221 F= -.67915218E+03 E0= -.67915218E+03 d E =-.208079E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.020808 1 .order -0.020851 -0.022916 -0.018786 step: 0.6934(harm= 0.9618) dis= 0.03315 next Energy= -679.194953 (dE=-0.636E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669679212025E+03 0.29331E-01 -0.30893E+01 1408 0.104E+01 0.168E+00 DAV: 2 -0.669743937637E+03 -0.64726E-01 -0.73557E-01 1696 0.153E+00 0.832E-01 DAV: 3 -0.669740226311E+03 0.37113E-02 -0.16675E-02 1824 0.283E-01 0.505E-01 DAV: 4 -0.669739394771E+03 0.83154E-03 -0.14036E-02 1696 0.246E-01 0.195E-01 DAV: 5 -0.669739319316E+03 0.75455E-04 -0.24429E-03 1888 0.120E-01 0.884E-02 DAV: 6 -0.669739442315E+03 -0.12300E-03 -0.63471E-04 1568 0.486E-02 0.393E-02 DAV: 7 -0.669739499010E+03 -0.56695E-04 -0.47880E-05 1152 0.190E-02 222 F= -.67918888E+03 E0= -.67918888E+03 d E =-.574992E-01 curvature: -4.26 expect dE=-0.682E+00 dE for cont linesearch -0.352E-02 ZBRENT: extrapolating opt : 0.9219 next Energy= -679.192656 (dE=-0.613E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669729380919E+03 0.10061E-01 -0.59828E+00 1408 0.458E+00 0.739E-01 DAV: 2 -0.669741812282E+03 -0.12431E-01 -0.14175E-01 1664 0.674E-01 0.363E-01 DAV: 3 -0.669741137812E+03 0.67447E-03 -0.33629E-03 1856 0.125E-01 0.220E-01 DAV: 4 -0.669740999018E+03 0.13879E-03 -0.27202E-03 1664 0.110E-01 0.850E-02 DAV: 5 -0.669741007805E+03 -0.87869E-05 -0.45969E-04 1760 0.522E-02 223 F= -.67919300E+03 E0= -.67919300E+03 d E =-.616187E-01 curvature: -4.58 expect dE=-0.112E+01 dE for cont linesearch -0.717E-05 trial: gam= 1.56850 g(F)= 0.245E+00 g(S)= 0.000E+00 ort = 0.144E-02 (trialstep = 0.122E+00) search vector abs. value= 0.351E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669756763046E+03 -0.15764E-01 -0.42436E+00 1408 0.383E+00 0.585E-01 DAV: 2 -0.669765728451E+03 -0.89654E-02 -0.10065E-01 1664 0.565E-01 0.304E-01 DAV: 3 -0.669765302970E+03 0.42548E-03 -0.23316E-03 1856 0.106E-01 0.188E-01 DAV: 4 -0.669765262700E+03 0.40271E-04 -0.19269E-03 1664 0.918E-02 0.730E-02 DAV: 5 -0.669765271171E+03 -0.84718E-05 -0.34446E-04 1760 0.448E-02 224 F= -.67921968E+03 E0= -.67921968E+03 d E =-.266846E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026685 1 .order -0.026694 -0.030109 -0.023280 step: 0.4880(harm= 0.5378) dis= 0.03662 next Energy= -679.259365 (dE=-0.664E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669721696119E+03 0.43567E-01 -0.38256E+01 1408 0.115E+01 0.175E+00 DAV: 2 -0.669802376514E+03 -0.80680E-01 -0.90718E-01 1664 0.170E+00 0.914E-01 DAV: 3 -0.669798292164E+03 0.40843E-02 -0.21170E-02 1856 0.317E-01 0.564E-01 DAV: 4 -0.669797347834E+03 0.94433E-03 -0.16648E-02 1632 0.270E-01 0.220E-01 DAV: 5 -0.669797262089E+03 0.85745E-04 -0.29465E-03 1856 0.130E-01 0.956E-02 DAV: 6 -0.669797403157E+03 -0.14107E-03 -0.84724E-04 1600 0.548E-02 0.454E-02 DAV: 7 -0.669797454737E+03 -0.51580E-04 -0.58256E-05 1152 0.202E-02 225 F= -.67925938E+03 E0= -.67925938E+03 d E =-.663872E-01 curvature: -3.77 expect dE=-0.496E+00 dE for cont linesearch -0.798E-03 ZBRENT: extrapolating opt : 0.5490 next Energy= -679.260214 (dE=-0.672E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669795139829E+03 0.22633E-02 -0.10690E+00 1472 0.193E+00 0.294E-01 DAV: 2 -0.669797414008E+03 -0.22742E-02 -0.25376E-02 1696 0.285E-01 0.150E-01 DAV: 3 -0.669797317713E+03 0.96295E-04 -0.58824E-04 1856 0.524E-02 226 F= -.67926053E+03 E0= -.67926053E+03 d E =-.675367E-01 curvature: -3.93 expect dE=-0.621E+00 dE for cont linesearch -0.149E-05 trial: gam= 0.57691 g(F)= 0.158E+00 g(S)= 0.000E+00 ort = 0.115E-02 (trialstep = 0.207E+00) search vector abs. value= 0.133E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669814488475E+03 -0.17074E-01 -0.47940E+00 1408 0.407E+00 0.729E-01 DAV: 2 -0.669824187129E+03 -0.96987E-02 -0.11020E-01 1664 0.594E-01 0.387E-01 DAV: 3 -0.669823630733E+03 0.55640E-03 -0.28470E-03 1888 0.114E-01 0.231E-01 DAV: 4 -0.669823567977E+03 0.62756E-04 -0.24981E-03 1664 0.106E-01 0.744E-02 DAV: 5 -0.669823560900E+03 0.70763E-05 -0.44647E-04 1728 0.489E-02 227 F= -.67928956E+03 E0= -.67928956E+03 d E =-.290305E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.029031 1 .order -0.028856 -0.032947 -0.024765 step: 0.8296(harm= 0.8351) dis= 0.03739 next Energy= -679.326867 (dE=-0.663E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669765339714E+03 0.58228E-01 -0.43415E+01 1408 0.122E+01 0.221E+00 DAV: 2 -0.669856729475E+03 -0.91390E-01 -0.10235E+00 1664 0.180E+00 0.112E+00 DAV: 3 -0.669850969214E+03 0.57603E-02 -0.25134E-02 1888 0.349E-01 0.637E-01 DAV: 4 -0.669849924365E+03 0.10448E-02 -0.20826E-02 1696 0.300E-01 0.236E-01 DAV: 5 -0.669849779595E+03 0.14477E-03 -0.34661E-03 1856 0.134E-01 0.130E-01 DAV: 6 -0.669849855208E+03 -0.75613E-04 -0.10854E-03 1600 0.600E-02 0.630E-02 DAV: 7 -0.669849909789E+03 -0.54580E-04 -0.74476E-05 1216 0.244E-02 228 F= -.67932433E+03 E0= -.67932433E+03 d E =-.637932E-01 curvature: -3.49 expect dE=-0.888E+00 dE for cont linesearch -0.831E-04 trial: gam= 1.62081 g(F)= 0.254E+00 g(S)= 0.000E+00 ort =-0.562E-02 (trialstep = 0.118E+00) search vector abs. value= 0.372E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669865788328E+03 -0.15933E-01 -0.42621E+00 1408 0.382E+00 0.617E-01 DAV: 2 -0.669874646539E+03 -0.88582E-02 -0.10087E-01 1664 0.565E-01 0.295E-01 DAV: 3 -0.669874181137E+03 0.46540E-03 -0.24932E-03 1824 0.110E-01 0.172E-01 DAV: 4 -0.669874130975E+03 0.50162E-04 -0.18421E-03 1664 0.888E-02 0.709E-02 DAV: 5 -0.669874144281E+03 -0.13306E-04 -0.31241E-04 1696 0.440E-02 229 F= -.67935089E+03 E0= -.67935089E+03 d E =-.265675E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026568 1 .order -0.026355 -0.029022 -0.023687 step: 0.4732(harm= 0.6436) dis= 0.03952 next Energy= -679.403274 (dE=-0.789E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669834519242E+03 0.39612E-01 -0.38274E+01 1408 0.114E+01 0.187E+00 DAV: 2 -0.669914209278E+03 -0.79690E-01 -0.90618E-01 1664 0.169E+00 0.882E-01 DAV: 3 -0.669909805784E+03 0.44035E-02 -0.22218E-02 1824 0.330E-01 0.516E-01 DAV: 4 -0.669908955080E+03 0.85070E-03 -0.16212E-02 1696 0.262E-01 0.216E-01 DAV: 5 -0.669908825833E+03 0.12925E-03 -0.29002E-03 1952 0.133E-01 0.954E-02 DAV: 6 -0.669908958402E+03 -0.13257E-03 -0.68362E-04 1568 0.513E-02 0.452E-02 DAV: 7 -0.669909004365E+03 -0.45962E-04 -0.56386E-05 1152 0.222E-02 230 F= -.67939262E+03 E0= -.67939262E+03 d E =-.682980E-01 curvature: -4.37 expect dE=-0.648E+00 dE for cont linesearch -0.122E-02 ZBRENT: extrapolating opt : 0.5413 next Energy= -679.393720 (dE=-0.694E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669906208053E+03 0.27503E-02 -0.14155E+00 1472 0.220E+00 0.355E-01 DAV: 2 -0.669909157076E+03 -0.29490E-02 -0.33641E-02 1664 0.327E-01 0.169E-01 DAV: 3 -0.669909009858E+03 0.14722E-03 -0.84185E-04 1792 0.636E-02 0.994E-02 DAV: 4 -0.669909009777E+03 0.80807E-07 -0.61802E-04 1664 0.523E-02 231 F= -.67939391E+03 E0= -.67939391E+03 d E =-.695838E-01 curvature: -3.93 expect dE=-0.698E+00 dE for cont linesearch -0.732E-04 trial: gam= 0.55411 g(F)= 0.177E+00 g(S)= 0.000E+00 ort =-0.832E-02 (trialstep = 0.203E+00) search vector abs. value= 0.131E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669927149659E+03 -0.18140E-01 -0.47713E+00 1408 0.402E+00 0.878E-01 DAV: 2 -0.669937309188E+03 -0.10160E-01 -0.11856E-01 1696 0.609E-01 0.474E-01 DAV: 3 -0.669936594552E+03 0.71464E-03 -0.31907E-03 1824 0.123E-01 0.295E-01 DAV: 4 -0.669936462312E+03 0.13224E-03 -0.29625E-03 1664 0.116E-01 0.808E-02 DAV: 5 -0.669936427627E+03 0.34685E-04 -0.58956E-04 1696 0.572E-02 232 F= -.67942311E+03 E0= -.67942311E+03 d E =-.291960E-01 trial-energy change: -0.029196 1 .order -0.028762 -0.035051 -0.022472 step: 0.4510(harm= 0.5654) dis= 0.02580 next Energy= -679.437643 (dE=-0.437E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669937323335E+03 -0.86102E-03 -0.71263E+00 1408 0.491E+00 0.108E+00 DAV: 2 -0.669952683614E+03 -0.15360E-01 -0.17756E-01 1696 0.745E-01 0.577E-01 DAV: 3 -0.669951596584E+03 0.10870E-02 -0.46493E-03 1856 0.149E-01 0.355E-01 DAV: 4 -0.669951357732E+03 0.23885E-03 -0.42287E-03 1664 0.139E-01 0.954E-02 DAV: 5 -0.669951300762E+03 0.56970E-04 -0.87083E-04 1792 0.686E-02 233 F= -.67944006E+03 E0= -.67944006E+03 d E =-.461484E-01 curvature: -1.93 expect dE=-0.213E+00 dE for cont linesearch -0.121E-02 ZBRENT: extrapolating opt : 0.5375 next Energy= -679.441294 (dE=-0.474E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669949945675E+03 0.14121E-02 -0.86400E-01 1536 0.171E+00 0.382E-01 DAV: 2 -0.669951868278E+03 -0.19226E-02 -0.22020E-02 1696 0.261E-01 0.201E-01 DAV: 3 -0.669951740649E+03 0.12763E-03 -0.55501E-04 1824 0.536E-02 0.123E-01 DAV: 4 -0.669951735111E+03 0.55386E-05 -0.52579E-04 1632 0.502E-02 234 F= -.67944119E+03 E0= -.67944119E+03 d E =-.472787E-01 curvature: -1.98 expect dE=-0.301E+00 dE for cont linesearch -0.633E-04 trial: gam= 0.86649 g(F)= 0.152E+00 g(S)= 0.000E+00 ort =-0.648E-02 (trialstep = 0.270E+00) search vector abs. value= 0.113E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669970704134E+03 -0.18963E-01 -0.71497E+00 1408 0.491E+00 0.840E-01 DAV: 2 -0.669985579459E+03 -0.14875E-01 -0.16954E-01 1696 0.732E-01 0.475E-01 DAV: 3 -0.669984701462E+03 0.87800E-03 -0.40001E-03 1824 0.138E-01 0.295E-01 DAV: 4 -0.669984487919E+03 0.21354E-03 -0.35983E-03 1664 0.126E-01 0.101E-01 DAV: 5 -0.669984459977E+03 0.27942E-04 -0.66637E-04 1856 0.620E-02 235 F= -.67947575E+03 E0= -.67947575E+03 d E =-.345593E-01 trial-energy change: -0.034559 1 .order -0.034158 -0.039541 -0.028776 step: 0.7212(harm= 0.9910) dis= 0.04461 next Energy= -679.501699 (dE=-0.605E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.669974907970E+03 0.95799E-02 -0.19973E+01 1408 0.822E+00 0.138E+00 DAV: 2 -0.670016531298E+03 -0.41623E-01 -0.47052E-01 1664 0.122E+00 0.792E-01 DAV: 3 -0.670014232942E+03 0.22984E-02 -0.11005E-02 1856 0.225E-01 0.501E-01 DAV: 4 -0.670013526817E+03 0.70613E-03 -0.10079E-02 1696 0.213E-01 0.172E-01 DAV: 5 -0.670013429454E+03 0.97363E-04 -0.19154E-03 1888 0.104E-01 0.840E-02 DAV: 6 -0.670013468296E+03 -0.38842E-04 -0.56355E-04 1600 0.455E-02 236 F= -.67950729E+03 E0= -.67950729E+03 d E =-.661049E-01 curvature: -3.27 expect dE=-0.560E+00 dE for cont linesearch -0.282E-02 trial: gam= 0.89768 g(F)= 0.171E+00 g(S)= 0.000E+00 ort = 0.311E-01 (trialstep = 0.357E+00) search vector abs. value= 0.113E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670043990418E+03 -0.30561E-01 -0.12601E+01 1408 0.662E+00 0.132E+00 DAV: 2 -0.670070401022E+03 -0.26411E-01 -0.30016E-01 1696 0.985E-01 0.694E-01 DAV: 3 -0.670068663590E+03 0.17374E-02 -0.78686E-03 1824 0.191E-01 0.427E-01 DAV: 4 -0.670068325469E+03 0.33812E-03 -0.65593E-03 1632 0.176E-01 0.117E-01 DAV: 5 -0.670068266031E+03 0.59438E-04 -0.12695E-03 1792 0.826E-02 0.675E-02 DAV: 6 -0.670068292773E+03 -0.26742E-04 -0.42843E-04 1664 0.380E-02 237 F= -.67956122E+03 E0= -.67956122E+03 d E =-.539309E-01 trial-energy change: -0.053931 1 .order -0.053414 -0.071125 -0.035704 step: 0.6671(harm= 0.7177) dis= 0.04518 next Energy= -679.577028 (dE=-0.697E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670068617217E+03 -0.35119E-03 -0.94596E+00 1408 0.574E+00 0.115E+00 DAV: 2 -0.670088503355E+03 -0.19886E-01 -0.22594E-01 1696 0.854E-01 0.603E-01 DAV: 3 -0.670087170668E+03 0.13327E-02 -0.59177E-03 1824 0.166E-01 0.369E-01 DAV: 4 -0.670086876386E+03 0.29428E-03 -0.48626E-03 1664 0.153E-01 0.101E-01 DAV: 5 -0.670086835994E+03 0.40392E-04 -0.95118E-04 1728 0.718E-02 238 F= -.67957868E+03 E0= -.67957868E+03 d E =-.713842E-01 curvature: -2.00 expect dE=-0.298E+00 dE for cont linesearch -0.256E-03 trial: gam= 1.07884 g(F)= 0.149E+00 g(S)= 0.000E+00 ort = 0.120E-01 (trialstep = 0.318E+00) search vector abs. value= 0.149E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670103481564E+03 -0.16605E-01 -0.12569E+01 1408 0.648E+00 0.110E+00 DAV: 2 -0.670129926995E+03 -0.26445E-01 -0.29827E-01 1664 0.966E-01 0.703E-01 DAV: 3 -0.670128574489E+03 0.13525E-02 -0.70764E-03 1824 0.178E-01 0.451E-01 DAV: 4 -0.670128301111E+03 0.27338E-03 -0.76530E-03 1632 0.184E-01 0.135E-01 DAV: 5 -0.670128187802E+03 0.11331E-03 -0.14587E-03 1856 0.889E-02 0.703E-02 DAV: 6 -0.670128223015E+03 -0.35213E-04 -0.47203E-04 1600 0.400E-02 239 F= -.67961925E+03 E0= -.67961925E+03 d E =-.405773E-01 trial-energy change: -0.040577 1 .order -0.040306 -0.051466 -0.029146 step: 0.7337(harm= 0.7337) dis= 0.06100 next Energy= -679.638012 (dE=-0.593E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670107908252E+03 0.20280E-01 -0.21476E+01 1408 0.847E+00 0.144E+00 DAV: 2 -0.670152851504E+03 -0.44943E-01 -0.50706E-01 1664 0.126E+00 0.915E-01 DAV: 3 -0.670150511277E+03 0.23402E-02 -0.12170E-02 1824 0.230E-01 0.578E-01 DAV: 4 -0.670149937548E+03 0.57373E-03 -0.12533E-02 1664 0.236E-01 0.169E-01 DAV: 5 -0.670149757419E+03 0.18013E-03 -0.23476E-03 1824 0.112E-01 0.972E-02 DAV: 6 -0.670149800760E+03 -0.43341E-04 -0.77125E-04 1600 0.517E-02 240 F= -.67963937E+03 E0= -.67963937E+03 d E =-.606906E-01 curvature: -3.39 expect dE=-0.629E+00 dE for cont linesearch -0.108E-07 trial: gam= 1.12567 g(F)= 0.186E+00 g(S)= 0.000E+00 ort = 0.691E-04 (trialstep = 0.288E+00) search vector abs. value= 0.208E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670168923010E+03 -0.19166E-01 -0.13423E+01 1408 0.675E+00 0.110E+00 DAV: 2 -0.670196662735E+03 -0.27740E-01 -0.31404E-01 1632 0.100E+00 0.585E-01 DAV: 3 -0.670195350303E+03 0.13124E-02 -0.79673E-03 1792 0.190E-01 0.360E-01 DAV: 4 -0.670195117608E+03 0.23269E-03 -0.62124E-03 1632 0.167E-01 0.133E-01 DAV: 5 -0.670195073250E+03 0.44358E-04 -0.11454E-03 1792 0.812E-02 0.601E-02 DAV: 6 -0.670195130255E+03 -0.57005E-04 -0.34657E-04 1600 0.344E-02 241 F= -.67968311E+03 E0= -.67968311E+03 d E =-.437424E-01 trial-energy change: -0.043742 1 .order -0.043201 -0.053543 -0.032859 step: 0.6296(harm= 0.7466) dis= 0.06382 next Energy= -679.703444 (dE=-0.641E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670185808843E+03 0.92644E-02 -0.18780E+01 1408 0.797E+00 0.131E+00 DAV: 2 -0.670224707684E+03 -0.38899E-01 -0.43785E-01 1632 0.118E+00 0.699E-01 DAV: 3 -0.670222810143E+03 0.18975E-02 -0.11055E-02 1792 0.224E-01 0.430E-01 DAV: 4 -0.670222443095E+03 0.36705E-03 -0.88407E-03 1664 0.198E-01 0.158E-01 DAV: 5 -0.670222367937E+03 0.75158E-04 -0.16495E-03 1856 0.970E-02 0.717E-02 DAV: 6 -0.670222431795E+03 -0.63858E-04 -0.45455E-04 1600 0.396E-02 242 F= -.67970835E+03 E0= -.67970835E+03 d E =-.689826E-01 curvature: -3.91 expect dE=-0.529E+00 dE for cont linesearch -0.185E-02 ZBRENT: extrapolating opt : 0.7593 next Energy= -679.710386 (dE=-0.710E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670220315681E+03 0.20523E-02 -0.27207E+00 1408 0.303E+00 0.495E-01 DAV: 2 -0.670226011037E+03 -0.56954E-02 -0.63837E-02 1632 0.450E-01 0.266E-01 DAV: 3 -0.670225761963E+03 0.24907E-03 -0.15982E-03 1856 0.849E-02 0.165E-01 DAV: 4 -0.670225747616E+03 0.14348E-04 -0.13144E-03 1600 0.770E-02 0.603E-02 DAV: 5 -0.670225757941E+03 -0.10326E-04 -0.24367E-04 1664 0.377E-02 243 F= -.67971084E+03 E0= -.67971084E+03 d E =-.714686E-01 curvature: -4.30 expect dE=-0.802E+00 dE for cont linesearch -0.312E-04 trial: gam= 0.98284 g(F)= 0.187E+00 g(S)= 0.000E+00 ort = 0.388E-02 (trialstep = 0.361E+00) search vector abs. value= 0.220E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670225356928E+03 0.39069E-03 -0.22774E+01 1408 0.889E+00 0.185E+00 DAV: 2 -0.670273176281E+03 -0.47819E-01 -0.54205E-01 1664 0.132E+00 0.929E-01 DAV: 3 -0.670270160323E+03 0.30160E-02 -0.15115E-02 1856 0.264E-01 0.567E-01 DAV: 4 -0.670269681511E+03 0.47881E-03 -0.13310E-02 1600 0.248E-01 0.171E-01 DAV: 5 -0.670269497658E+03 0.18385E-03 -0.26117E-03 1824 0.117E-01 0.950E-02 DAV: 6 -0.670269542705E+03 -0.45046E-04 -0.84032E-04 1600 0.512E-02 244 F= -.67975306E+03 E0= -.67975306E+03 d E =-.422256E-01 trial-energy change: -0.042226 1 .order -0.041794 -0.068771 -0.014817 step: 0.4546(harm= 0.4603) dis= 0.04699 next Energy= -679.754988 (dE=-0.442E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670269232121E+03 0.26554E-03 -0.15336E+00 1472 0.231E+00 0.478E-01 DAV: 2 -0.670272505432E+03 -0.32733E-02 -0.36699E-02 1664 0.343E-01 0.242E-01 DAV: 3 -0.670272335385E+03 0.17005E-03 -0.99530E-04 1856 0.669E-02 0.151E-01 DAV: 4 -0.670272337205E+03 -0.18198E-05 -0.86678E-04 1632 0.652E-02 245 F= -.67975540E+03 E0= -.67975540E+03 d E =-.445668E-01 curvature: -2.65 expect dE=-0.268E+00 dE for cont linesearch -0.101E-04 trial: gam= 0.54446 g(F)= 0.101E+00 g(S)= 0.000E+00 ort =-0.290E-02 (trialstep = 0.380E+00) search vector abs. value= 0.751E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670284352430E+03 -0.12017E-01 -0.79764E+00 1408 0.523E+00 0.974E-01 DAV: 2 -0.670301209889E+03 -0.16857E-01 -0.19400E-01 1664 0.790E-01 0.532E-01 DAV: 3 -0.670300323218E+03 0.88667E-03 -0.54533E-03 1856 0.157E-01 0.314E-01 DAV: 4 -0.670300227647E+03 0.95571E-04 -0.38605E-03 1600 0.128E-01 0.110E-01 DAV: 5 -0.670300196112E+03 0.31535E-04 -0.75604E-04 1920 0.655E-02 246 F= -.67978401E+03 E0= -.67978401E+03 d E =-.286054E-01 trial-energy change: -0.028605 1 .order -0.028081 -0.037767 -0.018396 step: 0.6611(harm= 0.7406) dis= 0.03889 next Energy= -679.791033 (dE=-0.356E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670298749893E+03 0.14778E-02 -0.43629E+00 1408 0.386E+00 0.729E-01 DAV: 2 -0.670308043441E+03 -0.92935E-02 -0.10574E-01 1664 0.581E-01 0.391E-01 DAV: 3 -0.670307567261E+03 0.47618E-03 -0.28560E-03 1856 0.114E-01 0.227E-01 DAV: 4 -0.670307525964E+03 0.41297E-04 -0.19792E-03 1600 0.923E-02 0.780E-02 DAV: 5 -0.670307518322E+03 0.76421E-05 -0.38515E-04 1760 0.477E-02 247 F= -.67979183E+03 E0= -.67979183E+03 d E =-.364287E-01 curvature: -2.66 expect dE=-0.301E+00 dE for cont linesearch -0.231E-03 trial: gam= 1.03453 g(F)= 0.113E+00 g(S)= 0.000E+00 ort = 0.808E-02 (trialstep = 0.351E+00) search vector abs. value= 0.934E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670322456368E+03 -0.14930E-01 -0.89210E+00 1408 0.557E+00 0.100E+00 DAV: 2 -0.670340803801E+03 -0.18347E-01 -0.20732E-01 1664 0.821E-01 0.537E-01 DAV: 3 -0.670339848265E+03 0.95554E-03 -0.56373E-03 1792 0.160E-01 0.325E-01 DAV: 4 -0.670339678867E+03 0.16940E-03 -0.42007E-03 1664 0.140E-01 0.996E-02 DAV: 5 -0.670339651469E+03 0.27398E-04 -0.80937E-04 1824 0.661E-02 248 F= -.67982349E+03 E0= -.67982349E+03 d E =-.316536E-01 trial-energy change: -0.031654 1 .order -0.032056 -0.042660 -0.021451 step: 0.8380(harm= 0.7055) dis= 0.05147 next Energy= -679.837307 (dE=-0.455E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670316481323E+03 0.23198E-01 -0.17225E+01 1408 0.774E+00 0.140E+00 DAV: 2 -0.670352122295E+03 -0.35641E-01 -0.40172E-01 1664 0.114E+00 0.747E-01 DAV: 3 -0.670350252959E+03 0.18693E-02 -0.10778E-02 1856 0.222E-01 0.452E-01 DAV: 4 -0.670349909651E+03 0.34331E-03 -0.82785E-03 1632 0.197E-01 0.140E-01 DAV: 5 -0.670349838462E+03 0.71189E-04 -0.16023E-03 1856 0.932E-02 0.751E-02 DAV: 6 -0.670349881530E+03 -0.43068E-04 -0.50261E-04 1632 0.418E-02 249 F= -.67983293E+03 E0= -.67983293E+03 d E =-.411027E-01 curvature: -2.33 expect dE=-0.416E+00 dE for cont linesearch -0.127E-02 ZBRENT: interpolating opt : 0.7066 next Energy= -679.834417 (dE=-0.426E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670348701738E+03 0.11367E-02 -0.12469E+00 1472 0.209E+00 0.369E-01 DAV: 2 -0.670351259866E+03 -0.25581E-02 -0.28707E-02 1696 0.306E-01 0.203E-01 DAV: 3 -0.670351134891E+03 0.12498E-03 -0.73658E-04 1792 0.587E-02 0.122E-01 DAV: 4 -0.670351163958E+03 -0.29067E-04 -0.59337E-04 1632 0.513E-02 250 F= -.67983444E+03 E0= -.67983444E+03 d E =-.426066E-01 curvature: -2.72 expect dE=-0.326E+00 dE for cont linesearch -0.910E-04 trial: gam= 1.17780 g(F)= 0.120E+00 g(S)= 0.000E+00 ort = 0.559E-02 (trialstep = 0.276E+00) search vector abs. value= 0.143E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670361423217E+03 -0.10288E-01 -0.88050E+00 1408 0.551E+00 0.860E-01 DAV: 2 -0.670379418115E+03 -0.17995E-01 -0.19697E-01 1664 0.794E-01 0.443E-01 DAV: 3 -0.670378477875E+03 0.94024E-03 -0.46322E-03 1792 0.146E-01 0.265E-01 DAV: 4 -0.670378276775E+03 0.20110E-03 -0.34650E-03 1664 0.130E-01 0.888E-02 DAV: 5 -0.670378265380E+03 0.11395E-04 -0.66166E-04 1728 0.588E-02 251 F= -.67986036E+03 E0= -.67986036E+03 d E =-.259219E-01 trial-energy change: -0.025922 1 .order -0.026489 -0.034899 -0.018079 step: 0.5722(harm= 0.5722) dis= 0.04119 next Energy= -679.870643 (dE=-0.362E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670370563839E+03 0.77129E-02 -0.10182E+01 1408 0.592E+00 0.934E-01 DAV: 2 -0.670391655326E+03 -0.21091E-01 -0.23072E-01 1664 0.858E-01 0.477E-01 DAV: 3 -0.670390605093E+03 0.10502E-02 -0.53775E-03 1824 0.161E-01 0.287E-01 DAV: 4 -0.670390438002E+03 0.16709E-03 -0.43377E-03 1632 0.145E-01 0.990E-02 DAV: 5 -0.670390419647E+03 0.18356E-04 -0.83829E-04 1760 0.669E-02 252 F= -.67987119E+03 E0= -.67987119E+03 d E =-.367539E-01 curvature: -3.23 expect dE=-0.305E+00 dE for cont linesearch -0.180E-03 trial: gam= 0.62363 g(F)= 0.945E-01 g(S)= 0.000E+00 ort = 0.892E-02 (trialstep = 0.335E+00) search vector abs. value= 0.661E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670402060480E+03 -0.11622E-01 -0.66513E+00 1408 0.471E+00 0.971E-01 DAV: 2 -0.670416526453E+03 -0.14466E-01 -0.16417E-01 1664 0.713E-01 0.485E-01 DAV: 3 -0.670415589167E+03 0.93729E-03 -0.42367E-03 1856 0.142E-01 0.289E-01 DAV: 4 -0.670415453653E+03 0.13551E-03 -0.30380E-03 1600 0.116E-01 0.928E-02 DAV: 5 -0.670415446541E+03 0.71119E-05 -0.64277E-04 1824 0.590E-02 253 F= -.67989546E+03 E0= -.67989546E+03 d E =-.242630E-01 trial-energy change: -0.024263 1 .order -0.024315 -0.033516 -0.015115 step: 0.6103(harm= 0.6103) dis= 0.02769 next Energy= -679.901715 (dE=-0.305E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670413153983E+03 0.22997E-02 -0.44864E+00 1408 0.387E+00 0.799E-01 DAV: 2 -0.670422866214E+03 -0.97122E-02 -0.11003E-01 1664 0.584E-01 0.400E-01 DAV: 3 -0.670422241742E+03 0.62447E-03 -0.27874E-03 1856 0.114E-01 0.238E-01 DAV: 4 -0.670422145297E+03 0.96446E-04 -0.20363E-03 1600 0.952E-02 0.743E-02 DAV: 5 -0.670422142553E+03 0.27433E-05 -0.42569E-04 1792 0.479E-02 254 F= -.67990151E+03 E0= -.67990151E+03 d E =-.303165E-01 curvature: -2.02 expect dE=-0.202E+00 dE for cont linesearch -0.192E-07 trial: gam= 1.15200 g(F)= 0.100E+00 g(S)= 0.000E+00 ort = 0.793E-04 (trialstep = 0.264E+00) search vector abs. value= 0.978E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670433097839E+03 -0.10953E-01 -0.62614E+00 1408 0.458E+00 0.804E-01 DAV: 2 -0.670446367901E+03 -0.13270E-01 -0.14789E-01 1664 0.675E-01 0.403E-01 DAV: 3 -0.670445650712E+03 0.71719E-03 -0.33322E-03 1792 0.123E-01 0.248E-01 DAV: 4 -0.670445513919E+03 0.13679E-03 -0.32409E-03 1664 0.120E-01 0.838E-02 DAV: 5 -0.670445486375E+03 0.27544E-04 -0.61040E-04 1792 0.564E-02 255 F= -.67992318E+03 E0= -.67992318E+03 d E =-.216690E-01 trial-energy change: -0.021669 1 .order -0.021635 -0.026466 -0.016804 step: 0.7225(harm= 0.7225) dis= 0.03943 next Energy= -679.937754 (dE=-0.362E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670425363941E+03 0.20150E-01 -0.18931E+01 1408 0.797E+00 0.139E+00 DAV: 2 -0.670465568114E+03 -0.40204E-01 -0.44925E-01 1664 0.118E+00 0.704E-01 DAV: 3 -0.670463358325E+03 0.22098E-02 -0.10189E-02 1824 0.215E-01 0.434E-01 DAV: 4 -0.670462829651E+03 0.52867E-03 -0.98985E-03 1632 0.211E-01 0.148E-01 DAV: 5 -0.670462714960E+03 0.11469E-03 -0.18657E-03 1792 0.994E-02 0.828E-02 DAV: 6 -0.670462751622E+03 -0.36662E-04 -0.59314E-04 1600 0.437E-02 256 F= -.67993751E+03 E0= -.67993751E+03 d E =-.360024E-01 curvature: -3.52 expect dE=-0.431E+00 dE for cont linesearch -0.273E-04 trial: gam= 1.10436 g(F)= 0.122E+00 g(S)= 0.000E+00 ort =-0.275E-02 (trialstep = 0.266E+00) search vector abs. value= 0.131E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670472940180E+03 -0.10225E-01 -0.85197E+00 1408 0.535E+00 0.872E-01 DAV: 2 -0.670490950022E+03 -0.18010E-01 -0.20032E-01 1664 0.787E-01 0.479E-01 DAV: 3 -0.670489972639E+03 0.97738E-03 -0.46827E-03 1824 0.146E-01 0.300E-01 DAV: 4 -0.670489747546E+03 0.22509E-03 -0.39558E-03 1664 0.134E-01 0.102E-01 DAV: 5 -0.670489738615E+03 0.89313E-05 -0.74701E-04 1760 0.625E-02 257 F= -.67996244E+03 E0= -.67996244E+03 d E =-.249301E-01 trial-energy change: -0.024930 1 .order -0.024648 -0.031707 -0.017589 step: 0.5965(harm= 0.5965) dis= 0.03886 next Energy= -679.973117 (dE=-0.356E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670476409491E+03 0.13338E-01 -0.13185E+01 1408 0.666E+00 0.109E+00 DAV: 2 -0.670504455859E+03 -0.28046E-01 -0.31159E-01 1664 0.980E-01 0.600E-01 DAV: 3 -0.670502899323E+03 0.15565E-02 -0.71290E-03 1856 0.182E-01 0.376E-01 DAV: 4 -0.670502538796E+03 0.36053E-03 -0.63299E-03 1664 0.169E-01 0.129E-01 DAV: 5 -0.670502502533E+03 0.36263E-04 -0.12072E-03 1696 0.798E-02 0.635E-02 DAV: 6 -0.670502553679E+03 -0.51146E-04 -0.36631E-04 1664 0.332E-02 258 F= -.67997271E+03 E0= -.67997271E+03 d E =-.351962E-01 curvature: -3.27 expect dE=-0.314E+00 dE for cont linesearch -0.116E-03 trial: gam= 0.81483 g(F)= 0.961E-01 g(S)= 0.000E+00 ort =-0.681E-02 (trialstep = 0.332E+00) search vector abs. value= 0.954E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670506831380E+03 -0.43288E-02 -0.10310E+01 1408 0.579E+00 0.101E+00 DAV: 2 -0.670528846760E+03 -0.22015E-01 -0.24338E-01 1664 0.855E-01 0.562E-01 DAV: 3 -0.670527654933E+03 0.11918E-02 -0.50824E-03 1824 0.152E-01 0.347E-01 DAV: 4 -0.670527365707E+03 0.28923E-03 -0.45695E-03 1632 0.142E-01 0.994E-02 DAV: 5 -0.670527351339E+03 0.14368E-04 -0.88642E-04 1728 0.674E-02 259 F= -.67999498E+03 E0= -.67999498E+03 d E =-.222683E-01 trial-energy change: -0.022268 1 .order -0.022053 -0.030058 -0.014048 step: 0.6229(harm= 0.6229) dis= 0.03556 next Energy= -680.000923 (dE=-0.282E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670519160472E+03 0.82052E-02 -0.79178E+00 1408 0.508E+00 0.898E-01 DAV: 2 -0.670536210557E+03 -0.17050E-01 -0.18819E-01 1664 0.750E-01 0.494E-01 DAV: 3 -0.670535295828E+03 0.91473E-03 -0.38841E-03 1824 0.135E-01 0.304E-01 DAV: 4 -0.670535103214E+03 0.19261E-03 -0.35800E-03 1664 0.126E-01 0.876E-02 DAV: 5 -0.670535088705E+03 0.14509E-04 -0.69701E-04 1728 0.603E-02 260 F= -.68000052E+03 E0= -.68000052E+03 d E =-.278124E-01 curvature: -3.28 expect dE=-0.302E+00 dE for cont linesearch -0.501E-04 trial: gam= 0.92201 g(F)= 0.920E-01 g(S)= 0.000E+00 ort =-0.382E-02 (trialstep = 0.390E+00) search vector abs. value= 0.896E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670535786538E+03 -0.68332E-03 -0.13469E+01 1408 0.665E+00 0.104E+00 DAV: 2 -0.670563949716E+03 -0.28163E-01 -0.31083E-01 1664 0.969E-01 0.511E-01 DAV: 3 -0.670562431571E+03 0.15181E-02 -0.66998E-03 1856 0.175E-01 0.309E-01 DAV: 4 -0.670562046908E+03 0.38466E-03 -0.51743E-03 1632 0.151E-01 0.105E-01 DAV: 5 -0.670562043232E+03 0.36755E-05 -0.98103E-04 1824 0.710E-02 261 F= -.68002435E+03 E0= -.68002435E+03 d E =-.238299E-01 trial-energy change: -0.023830 1 .order -0.024132 -0.034504 -0.013760 step: 0.6487(harm= 0.6487) dis= 0.03525 next Energy= -680.029216 (dE=-0.287E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670557223507E+03 0.48234E-02 -0.59248E+00 1408 0.440E+00 0.695E-01 DAV: 2 -0.670569637927E+03 -0.12414E-01 -0.13695E-01 1664 0.641E-01 0.339E-01 DAV: 3 -0.670568992348E+03 0.64558E-03 -0.29112E-03 1856 0.116E-01 0.205E-01 DAV: 4 -0.670568858138E+03 0.13421E-03 -0.22775E-03 1600 0.101E-01 0.695E-02 DAV: 5 -0.670568867191E+03 -0.90522E-05 -0.43674E-04 1696 0.483E-02 262 F= -.68002913E+03 E0= -.68002913E+03 d E =-.286059E-01 curvature: -3.28 expect dE=-0.257E+00 dE for cont linesearch -0.209E-04 trial: gam= 0.76590 g(F)= 0.783E-01 g(S)= 0.000E+00 ort = 0.239E-02 (trialstep = 0.442E+00) search vector abs. value= 0.608E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670569005938E+03 -0.14780E-03 -0.11241E+01 1408 0.616E+00 0.114E+00 DAV: 2 -0.670592999493E+03 -0.23994E-01 -0.26896E-01 1728 0.909E-01 0.634E-01 DAV: 3 -0.670591387185E+03 0.16123E-02 -0.61176E-03 1792 0.170E-01 0.387E-01 DAV: 4 -0.670591016282E+03 0.37090E-03 -0.48350E-03 1664 0.145E-01 0.114E-01 DAV: 5 -0.670591018649E+03 -0.23671E-05 -0.98816E-04 1792 0.728E-02 263 F= -.68005119E+03 E0= -.68005119E+03 d E =-.220677E-01 trial-energy change: -0.022068 1 .order -0.022344 -0.035377 -0.009312 step: 0.5995(harm= 0.5995) dis= 0.02634 next Energy= -680.053133 (dE=-0.240E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670589788121E+03 0.12282E-02 -0.14336E+00 1408 0.220E+00 0.416E-01 DAV: 2 -0.670592896500E+03 -0.31084E-02 -0.34517E-02 1728 0.325E-01 0.224E-01 DAV: 3 -0.670592714396E+03 0.18210E-03 -0.75499E-04 1792 0.609E-02 0.134E-01 DAV: 4 -0.670592707971E+03 0.64246E-05 -0.58718E-04 1632 0.513E-02 264 F= -.68005286E+03 E0= -.68005286E+03 d E =-.237381E-01 curvature: -2.27 expect dE=-0.146E+00 dE for cont linesearch -0.539E-04 trial: gam= 0.86341 g(F)= 0.641E-01 g(S)= 0.000E+00 ort =-0.379E-02 (trialstep = 0.473E+00) search vector abs. value= 0.510E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670591455904E+03 0.12585E-02 -0.10334E+01 1408 0.586E+00 0.104E+00 DAV: 2 -0.670613749782E+03 -0.22294E-01 -0.25470E-01 1696 0.884E-01 0.552E-01 DAV: 3 -0.670612340235E+03 0.14095E-02 -0.60347E-03 1824 0.169E-01 0.330E-01 DAV: 4 -0.670612072363E+03 0.26787E-03 -0.44403E-03 1664 0.135E-01 0.113E-01 DAV: 5 -0.670612057027E+03 0.15337E-04 -0.88354E-04 1856 0.715E-02 265 F= -.68007208E+03 E0= -.68007208E+03 d E =-.192115E-01 trial-energy change: -0.019211 1 .order -0.018727 -0.028795 -0.008658 step: 0.6434(harm= 0.6768) dis= 0.02368 next Energy= -680.073653 (dE=-0.208E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670611070003E+03 0.10024E-02 -0.13290E+00 1408 0.210E+00 0.382E-01 DAV: 2 -0.670613972788E+03 -0.29028E-02 -0.32644E-02 1696 0.315E-01 0.194E-01 DAV: 3 -0.670613818840E+03 0.15395E-03 -0.72972E-04 1824 0.596E-02 0.113E-01 DAV: 4 -0.670613820319E+03 -0.14791E-05 -0.51969E-04 1632 0.464E-02 266 F= -.68007380E+03 E0= -.68007380E+03 d E =-.209320E-01 curvature: -2.76 expect dE=-0.201E+00 dE for cont linesearch -0.842E-05 trial: gam= 1.08646 g(F)= 0.729E-01 g(S)= 0.000E+00 ort =-0.125E-02 (trialstep = 0.385E+00) search vector abs. value= 0.673E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670616083299E+03 -0.22645E-02 -0.95169E+00 1408 0.564E+00 0.103E+00 DAV: 2 -0.670636214080E+03 -0.20131E-01 -0.23012E-01 1664 0.839E-01 0.505E-01 DAV: 3 -0.670634902668E+03 0.13114E-02 -0.57002E-03 1824 0.162E-01 0.311E-01 DAV: 4 -0.670634605325E+03 0.29734E-03 -0.46946E-03 1632 0.144E-01 0.105E-01 DAV: 5 -0.670634570173E+03 0.35152E-04 -0.90096E-04 1856 0.702E-02 267 F= -.68009392E+03 E0= -.68009392E+03 d E =-.201207E-01 trial-energy change: -0.020121 1 .order -0.019721 -0.027547 -0.011896 step: 0.6775(harm= 0.6775) dis= 0.02275 next Energy= -680.098038 (dE=-0.242E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670627860389E+03 0.67449E-02 -0.54900E+00 1408 0.429E+00 0.791E-01 DAV: 2 -0.670639617441E+03 -0.11757E-01 -0.13339E-01 1664 0.638E-01 0.385E-01 DAV: 3 -0.670638882563E+03 0.73488E-03 -0.31844E-03 1792 0.122E-01 0.238E-01 DAV: 4 -0.670638734483E+03 0.14808E-03 -0.26962E-03 1632 0.110E-01 0.797E-02 DAV: 5 -0.670638720966E+03 0.13516E-04 -0.53180E-04 1792 0.543E-02 268 F= -.68009760E+03 E0= -.68009760E+03 d E =-.238072E-01 curvature: -3.18 expect dE=-0.216E+00 dE for cont linesearch -0.827E-04 trial: gam= 1.01163 g(F)= 0.678E-01 g(S)= 0.000E+00 ort =-0.418E-02 (trialstep = 0.399E+00) search vector abs. value= 0.748E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670632572138E+03 0.61623E-02 -0.11081E+01 1408 0.619E+00 0.111E+00 DAV: 2 -0.670656327319E+03 -0.23755E-01 -0.26535E-01 1664 0.911E-01 0.535E-01 DAV: 3 -0.670654789213E+03 0.15381E-02 -0.61089E-03 1760 0.171E-01 0.326E-01 DAV: 4 -0.670654456905E+03 0.33231E-03 -0.51484E-03 1632 0.153E-01 0.114E-01 DAV: 5 -0.670654431824E+03 0.25081E-04 -0.98314E-04 1856 0.729E-02 269 F= -.68011291E+03 E0= -.68011291E+03 d E =-.153032E-01 trial-energy change: -0.015303 1 .order -0.015579 -0.025351 -0.005807 step: 0.5175(harm= 0.5175) dis= 0.02118 next Energy= -680.114045 (dE=-0.164E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670653362786E+03 0.10941E-02 -0.97691E-01 1408 0.184E+00 0.339E-01 DAV: 2 -0.670655516759E+03 -0.21540E-02 -0.23699E-02 1664 0.271E-01 0.162E-01 DAV: 3 -0.670655401076E+03 0.11568E-03 -0.51301E-04 1728 0.514E-02 0.990E-02 DAV: 4 -0.670655416645E+03 -0.15570E-04 -0.49454E-04 1632 0.481E-02 270 F= -.68011377E+03 E0= -.68011377E+03 d E =-.161670E-01 curvature: -3.04 expect dE=-0.168E+00 dE for cont linesearch -0.825E-04 trial: gam= 0.68958 g(F)= 0.553E-01 g(S)= 0.000E+00 ort =-0.450E-02 (trialstep = 0.423E+00) search vector abs. value= 0.405E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670657485621E+03 -0.20845E-02 -0.68035E+00 1408 0.480E+00 0.887E-01 DAV: 2 -0.670672330307E+03 -0.14845E-01 -0.16819E-01 1664 0.721E-01 0.460E-01 DAV: 3 -0.670671320543E+03 0.10098E-02 -0.38642E-03 1824 0.139E-01 0.266E-01 DAV: 4 -0.670671138556E+03 0.18199E-03 -0.30130E-03 1632 0.113E-01 0.102E-01 DAV: 5 -0.670671138003E+03 0.55307E-06 -0.52017E-04 1792 0.538E-02 271 F= -.68012948E+03 E0= -.68012948E+03 d E =-.157132E-01 trial-energy change: -0.015713 1 .order -0.015247 -0.022066 -0.008428 step: 0.6232(harm= 0.6838) dis= 0.02034 next Energy= -680.131533 (dE=-0.178E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670670191977E+03 0.94658E-03 -0.15247E+00 1408 0.227E+00 0.425E-01 DAV: 2 -0.670673547501E+03 -0.33555E-02 -0.37675E-02 1664 0.341E-01 0.218E-01 DAV: 3 -0.670673353108E+03 0.19439E-03 -0.85698E-04 1824 0.657E-02 0.128E-01 DAV: 4 -0.670673344379E+03 0.87287E-05 -0.66989E-04 1632 0.539E-02 272 F= -.68013168E+03 E0= -.68013168E+03 d E =-.179141E-01 curvature: -2.51 expect dE=-0.139E+00 dE for cont linesearch -0.108E-04 trial: gam= 1.02686 g(F)= 0.555E-01 g(S)= 0.000E+00 ort =-0.132E-02 (trialstep = 0.391E+00) search vector abs. value= 0.480E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670673166852E+03 0.18626E-03 -0.76605E+00 1408 0.507E+00 0.931E-01 DAV: 2 -0.670689135147E+03 -0.15968E-01 -0.18312E-01 1696 0.744E-01 0.471E-01 DAV: 3 -0.670687941162E+03 0.11940E-02 -0.39682E-03 1760 0.139E-01 0.277E-01 DAV: 4 -0.670687719798E+03 0.22136E-03 -0.37727E-03 1664 0.128E-01 0.892E-02 DAV: 5 -0.670687709686E+03 0.10112E-04 -0.69998E-04 1728 0.603E-02 273 F= -.68014711E+03 E0= -.68014711E+03 d E =-.154212E-01 trial-energy change: -0.015421 1 .order -0.014873 -0.021160 -0.008586 step: 0.5824(harm= 0.6572) dis= 0.02181 next Energy= -680.149279 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670686137689E+03 0.15821E-02 -0.18437E+00 1408 0.249E+00 0.455E-01 DAV: 2 -0.670690026003E+03 -0.38883E-02 -0.44166E-02 1664 0.365E-01 0.234E-01 DAV: 3 -0.670689773128E+03 0.25288E-03 -0.92858E-04 1824 0.676E-02 0.141E-01 DAV: 4 -0.670689745238E+03 0.27889E-04 -0.92975E-04 1632 0.657E-02 274 F= -.68014966E+03 E0= -.68014966E+03 d E =-.179789E-01 curvature: -2.68 expect dE=-0.123E+00 dE for cont linesearch -0.820E-05 trial: gam= 0.82074 g(F)= 0.459E-01 g(S)= 0.000E+00 ort =-0.121E-02 (trialstep = 0.429E+00) search vector abs. value= 0.367E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670689136318E+03 0.63681E-03 -0.67692E+00 1408 0.484E+00 0.839E-01 DAV: 2 -0.670703203822E+03 -0.14068E-01 -0.16247E-01 1664 0.713E-01 0.412E-01 DAV: 3 -0.670702216713E+03 0.98711E-03 -0.40006E-03 1824 0.141E-01 0.240E-01 DAV: 4 -0.670702050136E+03 0.16658E-03 -0.30738E-03 1632 0.117E-01 0.889E-02 DAV: 5 -0.670702045491E+03 0.46450E-05 -0.56961E-04 1792 0.562E-02 275 F= -.68016273E+03 E0= -.68016273E+03 d E =-.130682E-01 trial-energy change: -0.013068 1 .order -0.012392 -0.019251 -0.005532 step: 0.5540(harm= 0.6018) dis= 0.01969 next Energy= -680.163555 (dE=-0.139E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670701621751E+03 0.42838E-03 -0.57241E-01 1408 0.141E+00 0.252E-01 DAV: 2 -0.670702841281E+03 -0.12195E-02 -0.13711E-02 1632 0.206E-01 0.120E-01 DAV: 3 -0.670702780271E+03 0.61010E-04 -0.31762E-04 1728 0.407E-02 276 F= -.68016369E+03 E0= -.68016369E+03 d E =-.140301E-01 curvature: -2.27 expect dE=-0.764E-01 dE for cont linesearch -0.941E-05 trial: gam= 0.72677 g(F)= 0.336E-01 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.454E+00) search vector abs. value= 0.229E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670705490400E+03 -0.26491E-02 -0.47943E+00 1408 0.406E+00 0.722E-01 DAV: 2 -0.670715440640E+03 -0.99502E-02 -0.11516E-01 1632 0.601E-01 0.419E-01 DAV: 3 -0.670714835349E+03 0.60529E-03 -0.28159E-03 1824 0.113E-01 0.262E-01 DAV: 4 -0.670714691931E+03 0.14342E-03 -0.25839E-03 1632 0.109E-01 0.831E-02 DAV: 5 -0.670714680975E+03 0.10956E-04 -0.50176E-04 1792 0.521E-02 277 F= -.68017553E+03 E0= -.68017553E+03 d E =-.118414E-01 trial-energy change: -0.011841 1 .order -0.011617 -0.015680 -0.007554 step: 0.8758(harm= 0.8758) dis= 0.02559 next Energy= -680.178821 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670709987391E+03 0.47045E-02 -0.41568E+00 1408 0.378E+00 0.672E-01 DAV: 2 -0.670718937810E+03 -0.89504E-02 -0.10206E-01 1632 0.563E-01 0.387E-01 DAV: 3 -0.670718377729E+03 0.56008E-03 -0.23309E-03 1856 0.106E-01 0.244E-01 DAV: 4 -0.670718265099E+03 0.11263E-03 -0.23437E-03 1632 0.103E-01 0.777E-02 DAV: 5 -0.670718253855E+03 0.11245E-04 -0.46466E-04 1760 0.504E-02 278 F= -.68017907E+03 E0= -.68017907E+03 d E =-.153763E-01 curvature: -2.91 expect dE=-0.163E+00 dE for cont linesearch -0.497E-05 trial: gam= 1.72208 g(F)= 0.561E-01 g(S)= 0.000E+00 ort = 0.626E-03 (trialstep = 0.167E+00) search vector abs. value= 0.738E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670722559763E+03 -0.42947E-02 -0.21795E+00 1408 0.271E+00 0.428E-01 DAV: 2 -0.670727213663E+03 -0.46539E-02 -0.52310E-02 1600 0.397E-01 0.206E-01 DAV: 3 -0.670726959085E+03 0.25458E-03 -0.10952E-03 1824 0.724E-02 0.125E-01 DAV: 4 -0.670726936132E+03 0.22952E-04 -0.10137E-03 1632 0.663E-02 0.497E-02 DAV: 5 -0.670726944447E+03 -0.83146E-05 -0.18621E-04 1504 0.321E-02 279 F= -.68018746E+03 E0= -.68018746E+03 d E =-.839421E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.008394 1 .order -0.008402 -0.009553 -0.007251 step: 0.6688(harm= 0.6938) dis= 0.03486 next Energy= -680.198889 (dE=-0.198E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670700285153E+03 0.26651E-01 -0.19631E+01 1408 0.812E+00 0.129E+00 DAV: 2 -0.670742104235E+03 -0.41819E-01 -0.47158E-01 1600 0.119E+00 0.622E-01 DAV: 3 -0.670739626040E+03 0.24782E-02 -0.10065E-02 1824 0.217E-01 0.375E-01 DAV: 4 -0.670739026141E+03 0.59990E-03 -0.89913E-03 1632 0.197E-01 0.146E-01 DAV: 5 -0.670738974789E+03 0.51352E-04 -0.16915E-03 1888 0.932E-02 0.691E-02 DAV: 6 -0.670739049897E+03 -0.75108E-04 -0.38025E-04 1600 0.355E-02 280 F= -.68019873E+03 E0= -.68019873E+03 d E =-.196576E-01 curvature: -4.47 expect dE=-0.241E+00 dE for cont linesearch -0.625E-05 trial: gam= 0.87310 g(F)= 0.538E-01 g(S)= 0.000E+00 ort =-0.102E-02 (trialstep = 0.268E+00) search vector abs. value= 0.615E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670740870848E+03 -0.18961E-02 -0.43752E+00 1408 0.385E+00 0.656E-01 DAV: 2 -0.670750323684E+03 -0.94528E-02 -0.10672E-01 1664 0.574E-01 0.387E-01 DAV: 3 -0.670749794158E+03 0.52953E-03 -0.23927E-03 1856 0.105E-01 0.242E-01 DAV: 4 -0.670749700573E+03 0.93585E-04 -0.23275E-03 1632 0.102E-01 0.769E-02 DAV: 5 -0.670749706020E+03 -0.54473E-05 -0.45105E-04 1792 0.489E-02 281 F= -.68020957E+03 E0= -.68020957E+03 d E =-.108440E-01 trial-energy change: -0.010844 1 .order -0.010663 -0.014159 -0.007166 step: 0.5417(harm= 0.5417) dis= 0.02561 next Energy= -680.213062 (dE=-0.143E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670743704228E+03 0.59963E-02 -0.45811E+00 1408 0.394E+00 0.676E-01 DAV: 2 -0.670753621839E+03 -0.99176E-02 -0.11234E-01 1664 0.589E-01 0.398E-01 DAV: 3 -0.670753049374E+03 0.57246E-03 -0.25092E-03 1856 0.108E-01 0.246E-01 DAV: 4 -0.670752939512E+03 0.10986E-03 -0.24896E-03 1632 0.105E-01 0.796E-02 DAV: 5 -0.670752933999E+03 0.55134E-05 -0.47725E-04 1760 0.504E-02 282 F= -.68021300E+03 E0= -.68021300E+03 d E =-.142747E-01 curvature: -3.15 expect dE=-0.129E+00 dE for cont linesearch -0.368E-05 trial: gam= 0.73684 g(F)= 0.411E-01 g(S)= 0.000E+00 ort =-0.848E-03 (trialstep = 0.322E+00) search vector abs. value= 0.374E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670753934252E+03 -0.99474E-03 -0.35671E+00 1408 0.352E+00 0.698E-01 DAV: 2 -0.670761871385E+03 -0.79371E-02 -0.88628E-02 1664 0.529E-01 0.344E-01 DAV: 3 -0.670761395522E+03 0.47586E-03 -0.20762E-03 1856 0.101E-01 0.201E-01 DAV: 4 -0.670761351903E+03 0.43619E-04 -0.17424E-03 1600 0.893E-02 0.610E-02 DAV: 5 -0.670761358572E+03 -0.66693E-05 -0.33021E-04 1728 0.408E-02 283 F= -.68022203E+03 E0= -.68022203E+03 d E =-.902581E-02 trial-energy change: -0.009026 1 .order -0.009102 -0.013039 -0.005165 step: 0.5338(harm= 0.5338) dis= 0.02008 next Energy= -680.223797 (dE=-0.108E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670759440104E+03 0.19118E-02 -0.15349E+00 1408 0.230E+00 0.462E-01 DAV: 2 -0.670762866415E+03 -0.34263E-02 -0.38246E-02 1664 0.348E-01 0.225E-01 DAV: 3 -0.670762662426E+03 0.20399E-03 -0.88817E-04 1856 0.667E-02 0.129E-01 DAV: 4 -0.670762653485E+03 0.89407E-05 -0.74310E-04 1632 0.589E-02 284 F= -.68022372E+03 E0= -.68022372E+03 d E =-.107135E-01 curvature: -2.46 expect dE=-0.101E+00 dE for cont linesearch -0.973E-04 trial: gam= 1.01459 g(F)= 0.412E-01 g(S)= 0.000E+00 ort =-0.384E-02 (trialstep = 0.326E+00) search vector abs. value= 0.418E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670765552385E+03 -0.28900E-02 -0.38129E+00 1408 0.361E+00 0.584E-01 DAV: 2 -0.670773784787E+03 -0.82324E-02 -0.92881E-02 1600 0.544E-01 0.300E-01 DAV: 3 -0.670773371867E+03 0.41292E-03 -0.21591E-03 1824 0.101E-01 0.179E-01 DAV: 4 -0.670773330523E+03 0.41344E-04 -0.17049E-03 1664 0.851E-02 0.679E-02 DAV: 5 -0.670773332943E+03 -0.24203E-05 -0.33451E-04 1728 0.426E-02 285 F= -.68023411E+03 E0= -.68023411E+03 d E =-.103963E-01 trial-energy change: -0.010396 1 .order -0.009896 -0.012153 -0.007639 step: 0.5788(harm= 0.8776) dis= 0.02443 next Energy= -680.237309 (dE=-0.136E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670773173183E+03 0.15734E-03 -0.22851E+00 1408 0.280E+00 0.455E-01 DAV: 2 -0.670778106745E+03 -0.49336E-02 -0.55048E-02 1664 0.418E-01 0.231E-01 DAV: 3 -0.670777870765E+03 0.23598E-03 -0.12334E-03 1856 0.760E-02 0.137E-01 DAV: 4 -0.670777852504E+03 0.18262E-04 -0.96076E-04 1632 0.643E-02 286 F= -.68023841E+03 E0= -.68023841E+03 d E =-.146987E-01 curvature: -3.48 expect dE=-0.108E+00 dE for cont linesearch -0.438E-03 ZBRENT: extrapolating opt : 0.6921 next Energy= -680.238825 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670777917103E+03 -0.46338E-04 -0.46373E-01 1472 0.126E+00 0.216E-01 DAV: 2 -0.670778934460E+03 -0.10174E-02 -0.11591E-02 1664 0.192E-01 0.115E-01 DAV: 3 -0.670778886026E+03 0.48434E-04 -0.29159E-04 1728 0.386E-02 287 F= -.68023935E+03 E0= -.68023935E+03 d E =-.156356E-01 curvature: -3.26 expect dE=-0.130E+00 dE for cont linesearch -0.196E-03 trial: gam= 0.82107 g(F)= 0.399E-01 g(S)= 0.000E+00 ort = 0.501E-02 (trialstep = 0.399E+00) search vector abs. value= 0.330E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670781194042E+03 -0.22596E-02 -0.52056E+00 1408 0.422E+00 0.822E-01 DAV: 2 -0.670792207619E+03 -0.11014E-01 -0.12514E-01 1664 0.632E-01 0.422E-01 DAV: 3 -0.670791480074E+03 0.72755E-03 -0.30357E-03 1824 0.118E-01 0.247E-01 DAV: 4 -0.670791298935E+03 0.18114E-03 -0.24238E-03 1632 0.108E-01 0.693E-02 DAV: 5 -0.670791305553E+03 -0.66179E-05 -0.49024E-04 1760 0.481E-02 288 F= -.68025074E+03 E0= -.68025074E+03 d E =-.113871E-01 trial-energy change: -0.011387 1 .order -0.011266 -0.017557 -0.004975 step: 0.5570(harm= 0.5570) dis= 0.02162 next Energy= -680.251601 (dE=-0.122E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670790957559E+03 0.34138E-03 -0.81667E-01 1408 0.167E+00 0.329E-01 DAV: 2 -0.670792776434E+03 -0.18189E-02 -0.20321E-02 1664 0.253E-01 0.167E-01 DAV: 3 -0.670792668697E+03 0.10774E-03 -0.45229E-04 1824 0.482E-02 0.990E-02 DAV: 4 -0.670792661386E+03 0.73116E-05 -0.40558E-04 1504 0.451E-02 289 F= -.68025169E+03 E0= -.68025169E+03 d E =-.123347E-01 curvature: -2.09 expect dE=-0.648E-01 dE for cont linesearch -0.538E-04 trial: gam= 0.97738 g(F)= 0.310E-01 g(S)= 0.000E+00 ort =-0.292E-02 (trialstep = 0.417E+00) search vector abs. value= 0.340E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670791201091E+03 0.14676E-02 -0.52425E+00 1408 0.422E+00 0.696E-01 DAV: 2 -0.670802558870E+03 -0.11358E-01 -0.12650E-01 1664 0.629E-01 0.352E-01 DAV: 3 -0.670801991003E+03 0.56787E-03 -0.28287E-03 1856 0.114E-01 0.214E-01 DAV: 4 -0.670801910475E+03 0.80528E-04 -0.24565E-03 1632 0.103E-01 0.770E-02 DAV: 5 -0.670801902966E+03 0.75093E-05 -0.46501E-04 1856 0.485E-02 290 F= -.68026057E+03 E0= -.68026057E+03 d E =-.888795E-02 trial-energy change: -0.008888 1 .order -0.008414 -0.011756 -0.005073 step: 0.6125(harm= 0.7342) dis= 0.02557 next Energy= -680.261808 (dE=-0.101E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670801222790E+03 0.68768E-03 -0.11417E+00 1408 0.197E+00 0.329E-01 DAV: 2 -0.670803736566E+03 -0.25138E-02 -0.27672E-02 1664 0.293E-01 0.163E-01 DAV: 3 -0.670803630643E+03 0.10592E-03 -0.59372E-04 1824 0.532E-02 0.992E-02 DAV: 4 -0.670803640128E+03 -0.94850E-05 -0.52588E-04 1632 0.480E-02 291 F= -.68026215E+03 E0= -.68026215E+03 d E =-.104606E-01 curvature: -3.78 expect dE=-0.138E+00 dE for cont linesearch -0.158E-04 trial: gam= 0.78445 g(F)= 0.365E-01 g(S)= 0.000E+00 ort = 0.119E-02 (trialstep = 0.456E+00) search vector abs. value= 0.248E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670803576625E+03 0.54018E-04 -0.44054E+00 1408 0.394E+00 0.795E-01 DAV: 2 -0.670813347399E+03 -0.97708E-02 -0.11497E-01 1664 0.612E-01 0.432E-01 DAV: 3 -0.670812661588E+03 0.68581E-03 -0.33299E-03 1856 0.126E-01 0.259E-01 DAV: 4 -0.670812538890E+03 0.12270E-03 -0.22437E-03 1600 0.990E-02 0.879E-02 DAV: 5 -0.670812523815E+03 0.15075E-04 -0.49036E-04 1920 0.534E-02 292 F= -.68027223E+03 E0= -.68027223E+03 d E =-.100821E-01 trial-energy change: -0.010082 1 .order -0.009927 -0.017077 -0.002776 step: 0.5450(harm= 0.5450) dis= 0.02022 next Energy= -680.272342 (dE=-0.102E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670812183048E+03 0.35584E-03 -0.16483E-01 1536 0.761E-01 0.161E-01 DAV: 2 -0.670812566630E+03 -0.38358E-03 -0.43022E-03 1728 0.118E-01 0.824E-02 DAV: 3 -0.670812551103E+03 0.15527E-04 -0.98504E-05 1216 0.242E-02 293 F= -.68027249E+03 E0= -.68027249E+03 d E =-.103428E-01 curvature: -1.80 expect dE=-0.481E-01 dE for cont linesearch -0.668E-06 trial: gam= 0.90327 g(F)= 0.266E-01 g(S)= 0.000E+00 ort =-0.303E-03 (trialstep = 0.474E+00) search vector abs. value= 0.228E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670808101936E+03 0.44647E-02 -0.48658E+00 1408 0.414E+00 0.831E-01 DAV: 2 -0.670818543617E+03 -0.10442E-01 -0.11971E-01 1664 0.619E-01 0.428E-01 DAV: 3 -0.670817841238E+03 0.70238E-03 -0.31052E-03 1856 0.118E-01 0.257E-01 DAV: 4 -0.670817736914E+03 0.10432E-03 -0.28239E-03 1664 0.114E-01 0.768E-02 DAV: 5 -0.670817720308E+03 0.16606E-04 -0.52583E-04 1760 0.513E-02 294 F= -.68027938E+03 E0= -.68027938E+03 d E =-.689513E-02 trial-energy change: -0.006895 1 .order -0.007037 -0.012503 -0.001570 step: 0.5422(harm= 0.5422) dis= 0.02037 next Energy= -680.279638 (dE=-0.715E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670817372745E+03 0.36417E-03 -0.10075E-01 1536 0.595E-01 0.128E-01 DAV: 2 -0.670817628466E+03 -0.25572E-03 -0.27029E-03 1728 0.914E-02 0.634E-02 DAV: 3 -0.670817624532E+03 0.39336E-05 -0.56188E-05 1120 0.196E-02 295 F= -.68027954E+03 E0= -.68027954E+03 d E =-.704863E-02 curvature: -2.35 expect dE=-0.693E-01 dE for cont linesearch -0.100E-05 trial: gam= 0.96153 g(F)= 0.295E-01 g(S)= 0.000E+00 ort = 0.312E-03 (trialstep = 0.462E+00) search vector abs. value= 0.241E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670816545849E+03 0.10826E-02 -0.48808E+00 1408 0.409E+00 0.704E-01 DAV: 2 -0.670827071515E+03 -0.10526E-01 -0.11965E-01 1632 0.617E-01 0.316E-01 DAV: 3 -0.670826460383E+03 0.61113E-03 -0.29399E-03 1824 0.117E-01 0.179E-01 DAV: 4 -0.670826351863E+03 0.10852E-03 -0.17717E-03 1632 0.871E-02 0.733E-02 DAV: 5 -0.670826359061E+03 -0.71977E-05 -0.31803E-04 1600 0.426E-02 296 F= -.68028866E+03 E0= -.68028866E+03 d E =-.911849E-02 trial-energy change: -0.009118 1 .order -0.009286 -0.013773 -0.004798 step: 0.7085(harm= 0.7085) dis= 0.02811 next Energy= -680.290106 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670824464096E+03 0.18878E-02 -0.13954E+00 1408 0.219E+00 0.380E-01 DAV: 2 -0.670827521961E+03 -0.30579E-02 -0.34353E-02 1664 0.330E-01 0.169E-01 DAV: 3 -0.670827360886E+03 0.16107E-03 -0.81985E-04 1824 0.631E-02 0.956E-02 DAV: 4 -0.670827353300E+03 0.75862E-05 -0.52550E-04 1600 0.479E-02 297 F= -.68028985E+03 E0= -.68028985E+03 d E =-.103162E-01 curvature: -2.86 expect dE=-0.106E+00 dE for cont linesearch -0.103E-03 trial: gam= 1.28058 g(F)= 0.369E-01 g(S)= 0.000E+00 ort =-0.294E-02 (trialstep = 0.290E+00) search vector abs. value= 0.425E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670828907744E+03 -0.15469E-02 -0.32340E+00 1408 0.333E+00 0.573E-01 DAV: 2 -0.670835977711E+03 -0.70700E-02 -0.80174E-02 1664 0.504E-01 0.312E-01 DAV: 3 -0.670835603323E+03 0.37439E-03 -0.19285E-03 1824 0.951E-02 0.189E-01 DAV: 4 -0.670835574705E+03 0.28617E-04 -0.16244E-03 1600 0.820E-02 0.659E-02 DAV: 5 -0.670835572181E+03 0.25245E-05 -0.33420E-04 1856 0.422E-02 298 F= -.68029765E+03 E0= -.68029765E+03 d E =-.780015E-02 trial-energy change: -0.007800 1 .order -0.007495 -0.009616 -0.005374 step: 0.6576(harm= 0.6576) dis= 0.03631 next Energy= -680.300754 (dE=-0.109E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670828173658E+03 0.74010E-02 -0.51790E+00 1408 0.421E+00 0.726E-01 DAV: 2 -0.670839527040E+03 -0.11353E-01 -0.12777E-01 1664 0.636E-01 0.389E-01 DAV: 3 -0.670838945380E+03 0.58166E-03 -0.29929E-03 1824 0.117E-01 0.236E-01 DAV: 4 -0.670838875994E+03 0.69386E-04 -0.24451E-03 1600 0.101E-01 0.803E-02 DAV: 5 -0.670838869226E+03 0.67675E-05 -0.50872E-04 1920 0.517E-02 299 F= -.68030041E+03 E0= -.68030041E+03 d E =-.105606E-01 curvature: -4.21 expect dE=-0.172E+00 dE for cont linesearch -0.789E-04 trial: gam= 1.12567 g(F)= 0.408E-01 g(S)= 0.000E+00 ort =-0.282E-02 (trialstep = 0.270E+00) search vector abs. value= 0.573E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670838594870E+03 0.28112E-03 -0.36680E+00 1408 0.357E+00 0.585E-01 DAV: 2 -0.670846447083E+03 -0.78522E-02 -0.86618E-02 1664 0.526E-01 0.256E-01 DAV: 3 -0.670846025536E+03 0.42155E-03 -0.20162E-03 1760 0.979E-02 0.150E-01 DAV: 4 -0.670845980674E+03 0.44862E-04 -0.15616E-03 1600 0.853E-02 0.583E-02 DAV: 5 -0.670845993893E+03 -0.13219E-04 -0.28921E-04 1728 0.385E-02 300 F= -.68030773E+03 E0= -.68030773E+03 d E =-.731111E-02 trial-energy change: -0.007311 1 .order -0.007423 -0.010135 -0.004711 step: 0.5039(harm= 0.5039) dis= 0.03337 next Energy= -680.309882 (dE=-0.947E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670842249010E+03 0.37317E-02 -0.27679E+00 1408 0.310E+00 0.512E-01 DAV: 2 -0.670848185798E+03 -0.59368E-02 -0.65575E-02 1664 0.458E-01 0.224E-01 DAV: 3 -0.670847859646E+03 0.32615E-03 -0.15314E-03 1792 0.860E-02 0.132E-01 DAV: 4 -0.670847827412E+03 0.32233E-04 -0.12155E-03 1600 0.757E-02 0.513E-02 DAV: 5 -0.670847840744E+03 -0.13331E-04 -0.22686E-04 1664 0.343E-02 301 F= -.68030973E+03 E0= -.68030973E+03 d E =-.931561E-02 curvature: -3.84 expect dE=-0.144E+00 dE for cont linesearch -0.239E-05 trial: gam= 0.74500 g(F)= 0.375E-01 g(S)= 0.000E+00 ort = 0.597E-03 (trialstep = 0.317E+00) search vector abs. value= 0.356E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670849120040E+03 -0.12926E-02 -0.30264E+00 1408 0.327E+00 0.633E-01 DAV: 2 -0.670855867494E+03 -0.67475E-02 -0.76069E-02 1664 0.495E-01 0.335E-01 DAV: 3 -0.670855476756E+03 0.39074E-03 -0.19045E-03 1856 0.945E-02 0.207E-01 DAV: 4 -0.670855434272E+03 0.42484E-04 -0.14874E-03 1600 0.822E-02 0.689E-02 DAV: 5 -0.670855442490E+03 -0.82172E-05 -0.31883E-04 1792 0.428E-02 302 F= -.68031799E+03 E0= -.68031799E+03 d E =-.826142E-02 trial-energy change: -0.008261 1 .order -0.008290 -0.012000 -0.004580 step: 0.5119(harm= 0.5119) dis= 0.02705 next Energy= -680.319434 (dE=-0.970E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670853948383E+03 0.14859E-02 -0.11529E+00 1408 0.201E+00 0.394E-01 DAV: 2 -0.670856522563E+03 -0.25742E-02 -0.28934E-02 1664 0.306E-01 0.205E-01 DAV: 3 -0.670856379822E+03 0.14274E-03 -0.70969E-04 1856 0.582E-02 0.124E-01 DAV: 4 -0.670856379849E+03 -0.26455E-07 -0.54399E-04 1600 0.499E-02 303 F= -.68031933E+03 E0= -.68031933E+03 d E =-.960105E-02 curvature: -2.41 expect dE=-0.711E-01 dE for cont linesearch -0.781E-04 trial: gam= 0.87129 g(F)= 0.295E-01 g(S)= 0.000E+00 ort =-0.340E-02 (trialstep = 0.356E+00) search vector abs. value= 0.294E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670857076768E+03 -0.69695E-03 -0.31589E+00 1408 0.330E+00 0.565E-01 DAV: 2 -0.670863723716E+03 -0.66469E-02 -0.76408E-02 1664 0.494E-01 0.313E-01 DAV: 3 -0.670863367189E+03 0.35653E-03 -0.18936E-03 1856 0.957E-02 0.184E-01 DAV: 4 -0.670863362724E+03 0.44651E-05 -0.15378E-03 1600 0.805E-02 0.670E-02 DAV: 5 -0.670863368118E+03 -0.53940E-05 -0.28283E-04 1696 0.399E-02 304 F= -.68032688E+03 E0= -.68032688E+03 d E =-.755373E-02 trial-energy change: -0.007554 1 .order -0.007269 -0.009451 -0.005088 step: 0.7704(harm= 0.7704) dis= 0.03887 next Energy= -680.329568 (dE=-0.102E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670856391309E+03 0.69714E-02 -0.42822E+00 1408 0.384E+00 0.656E-01 DAV: 2 -0.670865408880E+03 -0.90176E-02 -0.10268E-01 1664 0.573E-01 0.356E-01 DAV: 3 -0.670864946735E+03 0.46215E-03 -0.24601E-03 1856 0.108E-01 0.209E-01 DAV: 4 -0.670864931458E+03 0.15276E-04 -0.19414E-03 1600 0.910E-02 0.748E-02 DAV: 5 -0.670864938307E+03 -0.68484E-05 -0.36166E-04 1824 0.448E-02 305 F= -.68032911E+03 E0= -.68032911E+03 d E =-.977650E-02 curvature: -4.26 expect dE=-0.208E+00 dE for cont linesearch -0.123E-03 trial: gam= 1.69476 g(F)= 0.487E-01 g(S)= 0.000E+00 ort =-0.292E-02 (trialstep = 0.146E+00) search vector abs. value= 0.884E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670867011940E+03 -0.20805E-02 -0.16465E+00 1408 0.237E+00 0.360E-01 DAV: 2 -0.670870384596E+03 -0.33727E-02 -0.37381E-02 1664 0.340E-01 0.163E-01 DAV: 3 -0.670870223747E+03 0.16085E-03 -0.80269E-04 1728 0.620E-02 0.980E-02 DAV: 4 -0.670870234805E+03 -0.11058E-04 -0.81491E-04 1600 0.617E-02 306 F= -.68033470E+03 E0= -.68033470E+03 d E =-.559592E-02 trial-energy change: -0.005596 1 .order -0.005099 -0.006394 -0.003805 step: 0.2236(harm= 0.3605) dis= 0.02014 next Energy= -680.335790 (dE=-0.668E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670871487557E+03 -0.12638E-02 -0.47208E-01 1408 0.126E+00 0.204E-01 DAV: 2 -0.670872457518E+03 -0.96996E-03 -0.11222E-02 1664 0.187E-01 0.935E-02 DAV: 3 -0.670872415763E+03 0.41756E-04 -0.27795E-04 1696 0.376E-02 307 F= -.68033704E+03 E0= -.68033704E+03 d E =-.793513E-02 curvature: -2.16 expect dE=-0.722E-01 dE for cont linesearch -0.172E-02 ZBRENT: increasing intervall opt : 0.3790 next Energy= -680.341238 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670871918366E+03 0.53915E-03 -0.18535E+00 1408 0.251E+00 0.392E-01 DAV: 2 -0.670875483681E+03 -0.35653E-02 -0.40825E-02 1664 0.358E-01 0.178E-01 DAV: 3 -0.670875315844E+03 0.16784E-03 -0.10147E-03 1728 0.656E-02 0.107E-01 DAV: 4 -0.670875298672E+03 0.17172E-04 -0.81269E-04 1568 0.641E-02 308 F= -.68034024E+03 E0= -.68034024E+03 d E =-.111322E-01 curvature: -5.26 expect dE=-0.188E+00 dE for cont linesearch -0.439E-03 ZBRENT: extrapolating opt : 0.4532 next Energy= -680.340559 (dE=-0.115E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670875206857E+03 0.10899E-03 -0.43088E-01 1408 0.121E+00 0.196E-01 DAV: 2 -0.670876085711E+03 -0.87885E-03 -0.10226E-02 1664 0.179E-01 0.886E-02 DAV: 3 -0.670876049803E+03 0.35908E-04 -0.25687E-04 1728 0.360E-02 309 F= -.68034114E+03 E0= -.68034114E+03 d E =-.120324E-01 curvature: -3.82 expect dE=-0.155E+00 dE for cont linesearch -0.262E-03 trial: gam= 0.37986 g(F)= 0.405E-01 g(S)= 0.000E+00 ort = 0.778E-02 (trialstep = 0.207E+00) search vector abs. value= 0.174E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670882270457E+03 -0.61847E-02 -0.70424E-01 1408 0.157E+00 0.404E-01 DAV: 2 -0.670883690043E+03 -0.14196E-02 -0.18024E-02 1728 0.243E-01 0.228E-01 DAV: 3 -0.670883543390E+03 0.14665E-03 -0.68440E-04 1728 0.565E-02 0.125E-01 DAV: 4 -0.670883539763E+03 0.36265E-05 -0.41419E-04 1600 0.434E-02 310 F= -.68034824E+03 E0= -.68034824E+03 d E =-.710095E-02 trial-energy change: -0.007101 1 .order -0.006865 -0.009015 -0.004715 step: 0.4348(harm= 0.4348) dis= 0.01573 next Energy= -680.350589 (dE=-0.945E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670885446969E+03 -0.19036E-02 -0.85711E-01 1408 0.174E+00 0.447E-01 DAV: 2 -0.670887285626E+03 -0.18387E-02 -0.22894E-02 1728 0.272E-01 0.254E-01 DAV: 3 -0.670887069970E+03 0.21566E-03 -0.81705E-04 1760 0.650E-02 0.141E-01 DAV: 4 -0.670887051731E+03 0.18239E-04 -0.55485E-04 1600 0.492E-02 311 F= -.68035133E+03 E0= -.68035133E+03 d E =-.101855E-01 curvature: -0.87 expect dE=-0.191E-01 dE for cont linesearch -0.440E-05 trial: gam= 0.61386 g(F)= 0.219E-01 g(S)= 0.000E+00 ort = 0.938E-03 (trialstep = 0.253E+00) search vector abs. value= 0.886E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670891378942E+03 -0.43090E-02 -0.47830E-01 1408 0.129E+00 0.331E-01 DAV: 2 -0.670892450848E+03 -0.10719E-02 -0.13135E-02 1696 0.203E-01 0.177E-01 DAV: 3 -0.670892354637E+03 0.96211E-04 -0.41728E-04 1664 0.461E-02 312 F= -.68035622E+03 E0= -.68035622E+03 d E =-.489664E-02 trial-energy change: -0.004897 1 .order -0.004767 -0.005685 -0.003849 step: 0.7831(harm= 0.7831) dis= 0.02232 next Energy= -680.360126 (dE=-0.880E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670893191048E+03 -0.74020E-03 -0.20794E+00 1408 0.269E+00 0.712E-01 DAV: 2 -0.670897449569E+03 -0.42585E-02 -0.54221E-02 1728 0.416E-01 0.374E-01 DAV: 3 -0.670897028543E+03 0.42103E-03 -0.18283E-03 1792 0.919E-02 0.195E-01 DAV: 4 -0.670896987451E+03 0.41092E-04 -0.11376E-03 1600 0.666E-02 0.610E-02 DAV: 5 -0.670896979059E+03 0.83919E-05 -0.21318E-04 1504 0.371E-02 313 F= -.68035999E+03 E0= -.68035999E+03 d E =-.866415E-02 curvature: -1.54 expect dE=-0.674E-01 dE for cont linesearch -0.190E-04 trial: gam= 2.09951 g(F)= 0.437E-01 g(S)= 0.000E+00 ort =-0.104E-02 (trialstep = 0.740E-01) search vector abs. value= 0.430E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670899341311E+03 -0.23539E-02 -0.19906E-01 1536 0.827E-01 0.129E-01 DAV: 2 -0.670899759986E+03 -0.41867E-03 -0.46578E-03 1728 0.119E-01 0.626E-02 DAV: 3 -0.670899737061E+03 0.22924E-04 -0.93389E-05 1184 0.235E-02 314 F= -.68036286E+03 E0= -.68036286E+03 d E =-.286556E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002866 1 .order -0.002888 -0.003069 -0.002706 step: 0.2960(harm= 0.6254) dis= 0.01875 next Energy= -680.372962 (dE=-0.130E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670902704424E+03 -0.29444E-02 -0.17848E+00 1408 0.248E+00 0.388E-01 DAV: 2 -0.670906141005E+03 -0.34366E-02 -0.40756E-02 1696 0.356E-01 0.190E-01 DAV: 3 -0.670905910255E+03 0.23075E-03 -0.10351E-03 1792 0.694E-02 0.113E-01 DAV: 4 -0.670905879116E+03 0.31139E-04 -0.86480E-04 1600 0.598E-02 315 F= -.68036931E+03 E0= -.68036931E+03 d E =-.932455E-02 curvature: -2.08 expect dE=-0.675E-01 dE for cont linesearch -0.158E-02 ZBRENT: increasing intervall opt : 0.7399 next Energy= -680.369107 (dE=-0.912E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670895659919E+03 0.10250E-01 -0.71950E+00 1408 0.497E+00 0.780E-01 DAV: 2 -0.670910123574E+03 -0.14464E-01 -0.16914E-01 1696 0.723E-01 0.385E-01 DAV: 3 -0.670909060716E+03 0.10629E-02 -0.42024E-03 1792 0.145E-01 0.229E-01 DAV: 4 -0.670908916694E+03 0.14402E-03 -0.38793E-03 1600 0.125E-01 0.974E-02 DAV: 5 -0.670908901290E+03 0.15404E-04 -0.66325E-04 1824 0.624E-02 316 F= -.68037294E+03 E0= -.68037294E+03 d E =-.129544E-01 curvature: 0.27 expect dE= 0.185E-01 dE for cont linesearch 0.162E-04 trial: gam= 1.20510 g(F)= 0.676E-01 g(S)= 0.000E+00 ort =-0.504E-02 (trialstep = 0.131E+00) search vector abs. value= 0.680E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670912961643E+03 -0.40449E-02 -0.10494E+00 1408 0.189E+00 0.353E-01 DAV: 2 -0.670915151552E+03 -0.21899E-02 -0.25170E-02 1728 0.277E-01 0.194E-01 DAV: 3 -0.670915001223E+03 0.15033E-03 -0.55385E-04 1728 0.531E-02 0.119E-01 DAV: 4 -0.670915033281E+03 -0.32059E-04 -0.69043E-04 1600 0.538E-02 317 F= -.68037992E+03 E0= -.68037992E+03 d E =-.697745E-02 trial-energy change: -0.006977 1 .order -0.006657 -0.008059 -0.005255 step: 0.3766(harm= 0.3766) dis= 0.02759 next Energy= -680.384526 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670913760811E+03 0.12404E-02 -0.37081E+00 1408 0.355E+00 0.660E-01 DAV: 2 -0.670921380905E+03 -0.76201E-02 -0.89509E-02 1728 0.524E-01 0.369E-01 DAV: 3 -0.670920772666E+03 0.60824E-03 -0.20668E-03 1792 0.101E-01 0.228E-01 DAV: 4 -0.670920696226E+03 0.76440E-04 -0.24691E-03 1600 0.103E-01 0.695E-02 DAV: 5 -0.670920692097E+03 0.41287E-05 -0.46366E-04 1664 0.504E-02 318 F= -.68038715E+03 E0= -.68038715E+03 d E =-.142081E-01 curvature: -2.08 expect dE=-0.737E-01 dE for cont linesearch -0.643E-03 ZBRENT: increasing intervall opt : 0.8676 next Energy= -680.381689 (dE=-0.874E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670881583489E+03 0.39113E-01 -0.14753E+01 1408 0.709E+00 0.130E+00 DAV: 2 -0.670912065598E+03 -0.30482E-01 -0.35320E-01 1728 0.104E+00 0.722E-01 DAV: 3 -0.670909718017E+03 0.23476E-02 -0.78826E-03 1792 0.196E-01 0.451E-01 DAV: 4 -0.670909292222E+03 0.42580E-03 -0.93761E-03 1600 0.201E-01 0.135E-01 DAV: 5 -0.670909217555E+03 0.74667E-04 -0.18075E-03 1728 0.985E-02 0.739E-02 DAV: 6 -0.670909308747E+03 -0.91192E-04 -0.54112E-04 1600 0.410E-02 319 F= -.68037886E+03 E0= -.68037886E+03 d E =-.591927E-02 curvature: 17.67 expect dE= 0.299E+01 dE for cont linesearch 0.584E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4915 next Energy= -680.387985 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670904768948E+03 0.44486E-02 -0.86486E+00 1408 0.543E+00 0.997E-01 DAV: 2 -0.670922423873E+03 -0.17655E-01 -0.20154E-01 1728 0.789E-01 0.545E-01 DAV: 3 -0.670921131220E+03 0.12927E-02 -0.45612E-03 1760 0.149E-01 0.326E-01 DAV: 4 -0.670920956521E+03 0.17470E-03 -0.49553E-03 1664 0.144E-01 0.978E-02 DAV: 5 -0.670920893137E+03 0.63384E-04 -0.93217E-04 1824 0.698E-02 320 F= -.68038808E+03 E0= -.68038808E+03 d E =-.151396E-01 curvature: -0.25 expect dE=-0.130E-01 dE for cont linesearch -0.460E-06 trial: gam= 0.65244 g(F)= 0.515E-01 g(S)= 0.000E+00 ort =-0.111E-02 (trialstep = 0.203E+00) search vector abs. value= 0.339E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670927026667E+03 -0.60701E-02 -0.11735E+00 1408 0.200E+00 0.396E-01 DAV: 2 -0.670929402654E+03 -0.23760E-02 -0.27508E-02 1728 0.294E-01 0.215E-01 DAV: 3 -0.670929210255E+03 0.19240E-03 -0.65351E-04 1760 0.560E-02 0.125E-01 DAV: 4 -0.670929165595E+03 0.44660E-04 -0.51051E-04 1664 0.470E-02 321 F= -.68039703E+03 E0= -.68039703E+03 d E =-.894769E-02 trial-energy change: -0.008948 1 .order -0.008725 -0.010322 -0.007128 step: 0.6564(harm= 0.6564) dis= 0.03465 next Energy= -680.404762 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670926298099E+03 0.29122E-02 -0.58433E+00 1408 0.447E+00 0.895E-01 DAV: 2 -0.670938545329E+03 -0.12247E-01 -0.14132E-01 1728 0.663E-01 0.490E-01 DAV: 3 -0.670937568359E+03 0.97697E-03 -0.33115E-03 1792 0.129E-01 0.286E-01 DAV: 4 -0.670937360400E+03 0.20796E-03 -0.26820E-03 1632 0.107E-01 0.908E-02 DAV: 5 -0.670937351918E+03 0.84824E-05 -0.55108E-04 1728 0.574E-02 322 F= -.68040670E+03 E0= -.68040670E+03 d E =-.186181E-01 curvature: -2.19 expect dE=-0.125E+00 dE for cont linesearch -0.331E-03 trial: gam= 1.02549 g(F)= 0.571E-01 g(S)= 0.000E+00 ort = 0.716E-02 (trialstep = 0.233E+00) search vector abs. value= 0.429E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670945420955E+03 -0.80606E-02 -0.19210E+00 1408 0.259E+00 0.544E-01 DAV: 2 -0.670949431975E+03 -0.40110E-02 -0.44774E-02 1696 0.375E-01 0.223E-01 DAV: 3 -0.670949132021E+03 0.29995E-03 -0.10451E-03 1760 0.738E-02 0.120E-01 DAV: 4 -0.670949109948E+03 0.22073E-04 -0.76488E-04 1600 0.587E-02 323 F= -.68041868E+03 E0= -.68041868E+03 d E =-.119736E-01 trial-energy change: -0.011974 1 .order -0.011656 -0.014985 -0.008326 step: 0.5234(harm= 0.5234) dis= 0.02980 next Energy= -680.423563 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670950232767E+03 -0.11007E-02 -0.30209E+00 1408 0.324E+00 0.693E-01 DAV: 2 -0.670956502377E+03 -0.62696E-02 -0.70966E-02 1696 0.471E-01 0.292E-01 DAV: 3 -0.670955976255E+03 0.52612E-03 -0.17390E-03 1824 0.962E-02 0.158E-01 DAV: 4 -0.670955916780E+03 0.59475E-04 -0.13349E-03 1600 0.777E-02 0.545E-02 DAV: 5 -0.670955936016E+03 -0.19236E-04 -0.26365E-04 1632 0.387E-02 324 F= -.68042576E+03 E0= -.68042576E+03 d E =-.190612E-01 curvature: -1.74 expect dE=-0.618E-01 dE for cont linesearch -0.382E-03 ZBRENT: extrapolating opt : 0.6315 next Energy= -680.426287 (dE=-0.196E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670955410532E+03 0.50625E-03 -0.41499E-01 1472 0.120E+00 0.259E-01 DAV: 2 -0.670956294506E+03 -0.88397E-03 -0.97311E-03 1664 0.175E-01 0.107E-01 DAV: 3 -0.670956243913E+03 0.50593E-04 -0.22804E-04 1600 0.352E-02 325 F= -.68042617E+03 E0= -.68042617E+03 d E =-.194641E-01 curvature: -2.39 expect dE=-0.132E+00 dE for cont linesearch -0.701E-04 trial: gam= 1.20684 g(F)= 0.553E-01 g(S)= 0.000E+00 ort =-0.355E-02 (trialstep = 0.200E+00) search vector abs. value= 0.671E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670960099466E+03 -0.38050E-02 -0.21584E+00 1408 0.272E+00 0.499E-01 DAV: 2 -0.670964368186E+03 -0.42687E-02 -0.48915E-02 1728 0.392E-01 0.262E-01 DAV: 3 -0.670964066060E+03 0.30213E-03 -0.11570E-03 1760 0.743E-02 0.149E-01 DAV: 4 -0.670964032407E+03 0.33653E-04 -0.95082E-04 1600 0.646E-02 326 F= -.68043405E+03 E0= -.68043405E+03 d E =-.788107E-02 trial-energy change: -0.007881 1 .order -0.007286 -0.010174 -0.004398 step: 0.2808(harm= 0.3515) dis= 0.01767 next Energy= -680.434983 (dE=-0.882E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670965097564E+03 -0.10315E-02 -0.36394E-01 1536 0.111E+00 0.213E-01 DAV: 2 -0.670965869081E+03 -0.77152E-03 -0.88445E-03 1696 0.166E-01 0.116E-01 DAV: 3 -0.670965823738E+03 0.45343E-04 -0.22338E-04 1696 0.349E-02 327 F= -.68043588E+03 E0= -.68043588E+03 d E =-.970967E-02 curvature: -1.81 expect dE=-0.486E-01 dE for cont linesearch -0.800E-03 ZBRENT: increasing intervall opt : 0.4434 next Energy= -680.437887 (dE=-0.117E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670964418652E+03 0.14504E-02 -0.14272E+00 1408 0.221E+00 0.408E-01 DAV: 2 -0.670967184580E+03 -0.27659E-02 -0.32086E-02 1728 0.318E-01 0.219E-01 DAV: 3 -0.670966988022E+03 0.19656E-03 -0.78641E-04 1792 0.605E-02 0.125E-01 DAV: 4 -0.670966970274E+03 0.17749E-04 -0.63062E-04 1600 0.531E-02 328 F= -.68043710E+03 E0= -.68043710E+03 d E =-.109302E-01 curvature: -4.56 expect dE=-0.170E+00 dE for cont linesearch -0.300E-03 trial: gam= 0.49345 g(F)= 0.373E-01 g(S)= 0.000E+00 ort =-0.665E-02 (trialstep = 0.248E+00) search vector abs. value= 0.194E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670971501549E+03 -0.45135E-02 -0.95324E-01 1408 0.181E+00 0.426E-01 DAV: 2 -0.670973609832E+03 -0.21083E-02 -0.25608E-02 1728 0.288E-01 0.194E-01 DAV: 3 -0.670973435303E+03 0.17453E-03 -0.73111E-04 1792 0.610E-02 0.983E-02 DAV: 4 -0.670973441429E+03 -0.61260E-05 -0.44460E-04 1664 0.422E-02 329 F= -.68044403E+03 E0= -.68044403E+03 d E =-.693034E-02 trial-energy change: -0.006930 1 .order -0.006533 -0.008453 -0.004614 step: 0.5467(harm= 0.5467) dis= 0.01752 next Energy= -680.446401 (dE=-0.931E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670973195616E+03 0.23969E-03 -0.13736E+00 1408 0.218E+00 0.528E-01 DAV: 2 -0.670976216757E+03 -0.30211E-02 -0.36613E-02 1728 0.343E-01 0.234E-01 DAV: 3 -0.670975934407E+03 0.28235E-03 -0.10570E-03 1792 0.735E-02 0.115E-01 DAV: 4 -0.670975919941E+03 0.14466E-04 -0.60115E-04 1664 0.487E-02 330 F= -.68044705E+03 E0= -.68044705E+03 d E =-.995778E-02 curvature: -1.56 expect dE=-0.658E-01 dE for cont linesearch -0.796E-05 trial: gam= 1.11380 g(F)= 0.422E-01 g(S)= 0.000E+00 ort =-0.996E-03 (trialstep = 0.213E+00) search vector abs. value= 0.281E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670980965396E+03 -0.50310E-02 -0.94209E-01 1408 0.181E+00 0.389E-01 DAV: 2 -0.670982939498E+03 -0.19741E-02 -0.23977E-02 1728 0.278E-01 0.178E-01 DAV: 3 -0.670982795326E+03 0.14417E-03 -0.74498E-04 1696 0.608E-02 0.100E-01 DAV: 4 -0.670982825959E+03 -0.30633E-04 -0.60924E-04 1632 0.475E-02 331 F= -.68045488E+03 E0= -.68045488E+03 d E =-.782561E-02 trial-energy change: -0.007826 1 .order -0.007342 -0.008745 -0.005939 step: 0.3732(harm= 0.6635) dis= 0.01619 next Energy= -680.457320 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670985215566E+03 -0.24202E-02 -0.53516E-01 1408 0.136E+00 0.301E-01 DAV: 2 -0.670986335053E+03 -0.11195E-02 -0.13908E-02 1728 0.212E-01 0.139E-01 DAV: 3 -0.670986251167E+03 0.83886E-04 -0.45506E-04 1696 0.477E-02 332 F= -.68045900E+03 E0= -.68045900E+03 d E =-.119412E-01 curvature: -1.33 expect dE=-0.255E-01 dE for cont linesearch -0.197E-02 ZBRENT: increasing intervall opt : 0.6937 next Energy= -680.463152 (dE=-0.161E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670984525463E+03 0.18096E-02 -0.21131E+00 1408 0.271E+00 0.592E-01 DAV: 2 -0.670988574867E+03 -0.40494E-02 -0.51591E-02 1728 0.412E-01 0.270E-01 DAV: 3 -0.670988276204E+03 0.29866E-03 -0.17549E-03 1792 0.882E-02 0.152E-01 DAV: 4 -0.670988256718E+03 0.19486E-04 -0.11496E-03 1600 0.681E-02 0.572E-02 DAV: 5 -0.670988264219E+03 -0.75006E-05 -0.17895E-04 1472 0.345E-02 333 F= -.68046239E+03 E0= -.68046239E+03 d E =-.153315E-01 curvature: -2.80 expect dE=-0.107E+00 dE for cont linesearch -0.145E-05 trial: gam= 0.95120 g(F)= 0.384E-01 g(S)= 0.000E+00 ort = 0.381E-03 (trialstep = 0.296E+00) search vector abs. value= 0.293E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670990800836E+03 -0.25441E-02 -0.19577E+00 1408 0.260E+00 0.671E-01 DAV: 2 -0.670995218187E+03 -0.44174E-02 -0.50434E-02 1696 0.399E-01 0.251E-01 DAV: 3 -0.670994845892E+03 0.37229E-03 -0.13907E-03 1728 0.840E-02 0.130E-01 DAV: 4 -0.670994815413E+03 0.30479E-04 -0.95845E-04 1600 0.636E-02 334 F= -.68046999E+03 E0= -.68046999E+03 d E =-.760563E-02 trial-energy change: -0.007606 1 .order -0.007213 -0.011479 -0.002948 step: 0.3983(harm= 0.3983) dis= 0.01366 next Energy= -680.470108 (dE=-0.772E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670994827254E+03 0.18638E-04 -0.23712E-01 1536 0.902E-01 0.245E-01 DAV: 2 -0.670995376781E+03 -0.54953E-03 -0.64694E-03 1728 0.143E-01 0.968E-02 DAV: 3 -0.670995333540E+03 0.43241E-04 -0.19586E-04 1440 0.337E-02 335 F= -.68047087E+03 E0= -.68047087E+03 d E =-.848734E-02 curvature: -1.51 expect dE=-0.333E-01 dE for cont linesearch -0.921E-04 trial: gam= 0.47011 g(F)= 0.221E-01 g(S)= 0.000E+00 ort = 0.423E-02 (trialstep = 0.316E+00) search vector abs. value= 0.909E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670999390466E+03 -0.40137E-02 -0.80186E-01 1408 0.166E+00 0.484E-01 DAV: 2 -0.671001152499E+03 -0.17620E-02 -0.21202E-02 1728 0.262E-01 0.218E-01 DAV: 3 -0.671000991833E+03 0.16067E-03 -0.69583E-04 1792 0.583E-02 0.113E-01 DAV: 4 -0.671000992734E+03 -0.90121E-06 -0.37616E-04 1664 0.387E-02 336 F= -.68047637E+03 E0= -.68047637E+03 d E =-.549426E-02 trial-energy change: -0.005494 1 .order -0.005260 -0.007618 -0.002902 step: 0.5112(harm= 0.5112) dis= 0.00832 next Energy= -680.477026 (dE=-0.615E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671001652476E+03 -0.66064E-03 -0.30747E-01 1472 0.103E+00 0.306E-01 DAV: 2 -0.671002363191E+03 -0.71072E-03 -0.84648E-03 1728 0.164E-01 0.143E-01 DAV: 3 -0.671002294236E+03 0.68955E-04 -0.27999E-04 1696 0.388E-02 337 F= -.68047757E+03 E0= -.68047757E+03 d E =-.669435E-02 curvature: -0.96 expect dE=-0.178E-01 dE for cont linesearch -0.315E-04 trial: gam= 0.87459 g(F)= 0.184E-01 g(S)= 0.000E+00 ort = 0.172E-02 (trialstep = 0.355E+00) search vector abs. value= 0.909E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671006156816E+03 -0.37936E-02 -0.10052E+00 1408 0.187E+00 0.370E-01 DAV: 2 -0.671008161209E+03 -0.20044E-02 -0.24137E-02 1728 0.283E-01 0.170E-01 DAV: 3 -0.671008048901E+03 0.11231E-03 -0.68033E-04 1760 0.549E-02 0.993E-02 DAV: 4 -0.671008044290E+03 0.46113E-05 -0.42464E-04 1632 0.410E-02 338 F= -.68048318E+03 E0= -.68048318E+03 d E =-.561233E-02 trial-energy change: -0.005612 1 .order -0.005307 -0.007077 -0.003537 step: 0.7100(harm= 0.7100) dis= 0.01632 next Energy= -680.484642 (dE=-0.707E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671008476419E+03 -0.42752E-03 -0.10106E+00 1408 0.187E+00 0.374E-01 DAV: 2 -0.671010554393E+03 -0.20780E-02 -0.24982E-02 1728 0.287E-01 0.175E-01 DAV: 3 -0.671010421086E+03 0.13331E-03 -0.70475E-04 1760 0.575E-02 0.101E-01 DAV: 4 -0.671010412841E+03 0.82454E-05 -0.47075E-04 1600 0.426E-02 339 F= -.68048541E+03 E0= -.68048541E+03 d E =-.784177E-02 curvature: -1.62 expect dE=-0.366E-01 dE for cont linesearch -0.234E-05 trial: gam= 1.24746 g(F)= 0.226E-01 g(S)= 0.000E+00 ort = 0.362E-03 (trialstep = 0.235E+00) search vector abs. value= 0.165E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671012841257E+03 -0.24202E-02 -0.84398E-01 1408 0.168E+00 0.378E-01 DAV: 2 -0.671014616338E+03 -0.17751E-02 -0.20330E-02 1728 0.253E-01 0.154E-01 DAV: 3 -0.671014473999E+03 0.14234E-03 -0.49472E-04 1728 0.500E-02 0.810E-02 DAV: 4 -0.671014461654E+03 0.12345E-04 -0.33515E-04 1536 0.374E-02 340 F= -.68048990E+03 E0= -.68048990E+03 d E =-.449188E-02 trial-energy change: -0.004492 1 .order -0.004198 -0.005413 -0.002984 step: 0.5233(harm= 0.5233) dis= 0.01250 next Energy= -680.491440 (dE=-0.603E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671013702092E+03 0.77191E-03 -0.12739E+00 1408 0.207E+00 0.470E-01 DAV: 2 -0.671016381637E+03 -0.26795E-02 -0.30656E-02 1728 0.310E-01 0.191E-01 DAV: 3 -0.671016152224E+03 0.22941E-03 -0.73062E-04 1728 0.609E-02 0.990E-02 DAV: 4 -0.671016118670E+03 0.33554E-04 -0.48290E-04 1632 0.457E-02 341 F= -.68049211E+03 E0= -.68049211E+03 d E =-.669656E-02 curvature: -1.87 expect dE=-0.397E-01 dE for cont linesearch -0.234E-06 trial: gam= 0.90868 g(F)= 0.212E-01 g(S)= 0.000E+00 ort =-0.143E-03 (trialstep = 0.293E+00) search vector abs. value= 0.157E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671018406019E+03 -0.22538E-02 -0.11803E+00 1408 0.196E+00 0.408E-01 DAV: 2 -0.671020974187E+03 -0.25682E-02 -0.28629E-02 1664 0.298E-01 0.199E-01 DAV: 3 -0.671020824360E+03 0.14983E-03 -0.67398E-04 1792 0.582E-02 0.111E-01 DAV: 4 -0.671020823004E+03 0.13555E-05 -0.49630E-04 1632 0.469E-02 342 F= -.68049719E+03 E0= -.68049719E+03 d E =-.508172E-02 trial-energy change: -0.005082 1 .order -0.004670 -0.006159 -0.003181 step: 0.4327(harm= 0.6050) dis= 0.00962 next Energy= -680.497995 (dE=-0.589E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671021525861E+03 -0.70150E-03 -0.27276E-01 1472 0.943E-01 0.203E-01 DAV: 2 -0.671022133719E+03 -0.60786E-03 -0.68197E-03 1728 0.145E-01 0.102E-01 DAV: 3 -0.671022100545E+03 0.33174E-04 -0.15875E-04 1504 0.301E-02 343 F= -.68049865E+03 E0= -.68049865E+03 d E =-.654128E-02 curvature: -1.57 expect dE=-0.240E-01 dE for cont linesearch -0.649E-03 ZBRENT: increasing intervall opt : 0.7132 next Energy= -680.500117 (dE=-0.801E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671020755576E+03 0.13781E-02 -0.10731E+00 1408 0.187E+00 0.393E-01 DAV: 2 -0.671022990122E+03 -0.22345E-02 -0.25339E-02 1664 0.282E-01 0.195E-01 DAV: 3 -0.671022862599E+03 0.12752E-03 -0.64219E-04 1792 0.548E-02 0.107E-01 DAV: 4 -0.671022854322E+03 0.82773E-05 -0.41306E-04 1600 0.435E-02 344 F= -.68049977E+03 E0= -.68049977E+03 d E =-.766160E-02 curvature: -3.56 expect dE=-0.126E+00 dE for cont linesearch -0.685E-04 trial: gam= 1.73736 g(F)= 0.354E-01 g(S)= 0.000E+00 ort =-0.174E-02 (trialstep = 0.118E+00) search vector abs. value= 0.504E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671025417775E+03 -0.25552E-02 -0.57158E-01 1408 0.136E+00 0.245E-01 DAV: 2 -0.671026629565E+03 -0.12118E-02 -0.13600E-02 1664 0.204E-01 0.109E-01 DAV: 3 -0.671026583645E+03 0.45920E-04 -0.31389E-04 1856 0.387E-02 345 F= -.68050353E+03 E0= -.68050353E+03 d E =-.376278E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003763 1 .order -0.003564 -0.003808 -0.003321 step: 0.4700(harm= 0.9181) dis= 0.02208 next Energy= -680.514644 (dE=-0.149E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671023327233E+03 0.33023E-02 -0.50979E+00 1408 0.407E+00 0.725E-01 DAV: 2 -0.671033777826E+03 -0.10451E-01 -0.11703E-01 1696 0.600E-01 0.322E-01 DAV: 3 -0.671033327543E+03 0.45028E-03 -0.26486E-03 1792 0.108E-01 0.185E-01 DAV: 4 -0.671033306411E+03 0.21132E-04 -0.18446E-03 1600 0.886E-02 0.654E-02 DAV: 5 -0.671033316324E+03 -0.99128E-05 -0.32221E-04 1664 0.428E-02 346 F= -.68051038E+03 E0= -.68051038E+03 d E =-.106106E-01 curvature: -4.90 expect dE=-0.125E+00 dE for cont linesearch -0.982E-03 ZBRENT: increasing intervall opt : 1.1751 next Energy= -680.504618 (dE=-0.485E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.670985883859E+03 0.47423E-01 -0.20440E+01 1408 0.814E+00 0.144E+00 DAV: 2 -0.671029169601E+03 -0.43286E-01 -0.47826E-01 1696 0.121E+00 0.631E-01 DAV: 3 -0.671027173921E+03 0.19957E-02 -0.10156E-02 1792 0.216E-01 0.365E-01 DAV: 4 -0.671026995976E+03 0.17795E-03 -0.76402E-03 1600 0.178E-01 0.131E-01 DAV: 5 -0.671026991488E+03 0.44878E-05 -0.13581E-03 1792 0.878E-02 0.637E-02 DAV: 6 -0.671027073525E+03 -0.82037E-04 -0.35471E-04 1600 0.346E-02 347 F= -.68050444E+03 E0= -.68050444E+03 d E =-.467614E-02 curvature: 28.76 expect dE= 0.391E+01 dE for cont linesearch 0.432E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6585 next Energy= -680.511324 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671012370824E+03 0.14621E-01 -0.10957E+01 1408 0.596E+00 0.104E+00 DAV: 2 -0.671035481590E+03 -0.23111E-01 -0.25558E-01 1728 0.882E-01 0.463E-01 DAV: 3 -0.671034357995E+03 0.11236E-02 -0.54069E-03 1760 0.158E-01 0.262E-01 DAV: 4 -0.671034278703E+03 0.79292E-04 -0.39234E-03 1600 0.126E-01 0.930E-02 DAV: 5 -0.671034280982E+03 -0.22790E-05 -0.66790E-04 1728 0.618E-02 348 F= -.68051141E+03 E0= -.68051141E+03 d E =-.116468E-01 curvature: -0.63 expect dE=-0.256E-01 dE for cont linesearch -0.113E-06 trial: gam= 1.01307 g(F)= 0.406E-01 g(S)= 0.000E+00 ort =-0.301E-03 (trialstep = 0.204E+00) search vector abs. value= 0.557E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671037311915E+03 -0.30332E-02 -0.19199E+00 1408 0.248E+00 0.478E-01 DAV: 2 -0.671041265264E+03 -0.39533E-02 -0.44837E-02 1632 0.369E-01 0.227E-01 DAV: 3 -0.671041005221E+03 0.26004E-03 -0.10529E-03 1728 0.698E-02 0.128E-01 DAV: 4 -0.671040963757E+03 0.41464E-04 -0.80953E-04 1664 0.579E-02 349 F= -.68051810E+03 E0= -.68051810E+03 d E =-.668160E-02 trial-energy change: -0.006682 1 .order -0.006192 -0.008221 -0.004164 step: 0.3049(harm= 0.4137) dis= 0.01275 next Energy= -680.519181 (dE=-0.777E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671041996156E+03 -0.99093E-03 -0.46955E-01 1408 0.123E+00 0.249E-01 DAV: 2 -0.671042995957E+03 -0.99980E-03 -0.11527E-02 1728 0.187E-01 0.118E-01 DAV: 3 -0.671042934193E+03 0.61764E-04 -0.27560E-04 1632 0.379E-02 350 F= -.68052007E+03 E0= -.68052007E+03 d E =-.865406E-02 curvature: -2.09 expect dE=-0.339E-01 dE for cont linesearch -0.809E-03 ZBRENT: increasing intervall opt : 0.5063 next Energy= -680.521877 (dE=-0.105E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671040895837E+03 0.21001E-02 -0.18493E+00 1408 0.244E+00 0.482E-01 DAV: 2 -0.671044633709E+03 -0.37379E-02 -0.42844E-02 1728 0.361E-01 0.227E-01 DAV: 3 -0.671044419211E+03 0.21450E-03 -0.10340E-03 1760 0.687E-02 0.128E-01 DAV: 4 -0.671044407576E+03 0.11635E-04 -0.73715E-04 1600 0.554E-02 351 F= -.68052155E+03 E0= -.68052155E+03 d E =-.101370E-01 curvature: -4.67 expect dE=-0.140E+00 dE for cont linesearch -0.135E-03 trial: gam= 0.79236 g(F)= 0.300E-01 g(S)= 0.000E+00 ort =-0.401E-02 (trialstep = 0.265E+00) search vector abs. value= 0.373E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671046679163E+03 -0.22600E-02 -0.20069E+00 1408 0.251E+00 0.466E-01 DAV: 2 -0.671051015760E+03 -0.43366E-02 -0.48556E-02 1664 0.379E-01 0.248E-01 DAV: 3 -0.671050792744E+03 0.22302E-03 -0.11087E-03 1760 0.734E-02 0.140E-01 DAV: 4 -0.671050811069E+03 -0.18325E-04 -0.96631E-04 1664 0.609E-02 352 F= -.68052803E+03 E0= -.68052803E+03 d E =-.647919E-02 trial-energy change: -0.006479 1 .order -0.005659 -0.007096 -0.004222 step: 0.3775(harm= 0.6532) dis= 0.01229 next Energy= -680.528994 (dE=-0.744E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671051883551E+03 -0.10908E-02 -0.36763E-01 1440 0.107E+00 0.207E-01 DAV: 2 -0.671052709346E+03 -0.82580E-03 -0.93005E-03 1664 0.166E-01 0.115E-01 DAV: 3 -0.671052670977E+03 0.38368E-04 -0.22926E-04 1664 0.350E-02 353 F= -.68052993E+03 E0= -.68052993E+03 d E =-.837594E-02 curvature: -2.26 expect dE=-0.429E-01 dE for cont linesearch -0.117E-02 ZBRENT: increasing intervall opt : 0.6033 next Energy= -680.532611 (dE=-0.111E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671051871169E+03 0.83818E-03 -0.14457E+00 1408 0.213E+00 0.399E-01 DAV: 2 -0.671054832228E+03 -0.29611E-02 -0.33734E-02 1664 0.318E-01 0.216E-01 DAV: 3 -0.671054698692E+03 0.13354E-03 -0.82589E-04 1824 0.606E-02 0.122E-01 DAV: 4 -0.671054711419E+03 -0.12727E-04 -0.64096E-04 1664 0.506E-02 354 F= -.68053205E+03 E0= -.68053205E+03 d E =-.104985E-01 curvature: -5.17 expect dE=-0.165E+00 dE for cont linesearch -0.567E-04 trial: gam= 0.88213 g(F)= 0.319E-01 g(S)= 0.000E+00 ort = 0.202E-02 (trialstep = 0.332E+00) search vector abs. value= 0.326E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671056879413E+03 -0.21807E-02 -0.26887E+00 1408 0.294E+00 0.600E-01 DAV: 2 -0.671062649298E+03 -0.57699E-02 -0.65609E-02 1664 0.443E-01 0.266E-01 DAV: 3 -0.671062328995E+03 0.32030E-03 -0.16641E-03 1792 0.885E-02 0.145E-01 DAV: 4 -0.671062327969E+03 0.10256E-05 -0.11410E-03 1632 0.682E-02 0.537E-02 DAV: 5 -0.671062331071E+03 -0.31015E-05 -0.19351E-04 1504 0.336E-02 355 F= -.68054076E+03 E0= -.68054076E+03 d E =-.871376E-02 trial-energy change: -0.008714 1 .order -0.008277 -0.011210 -0.005345 step: 0.5117(harm= 0.6351) dis= 0.01866 next Energy= -680.542275 (dE=-0.102E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671061942635E+03 0.38533E-03 -0.78086E-01 1408 0.159E+00 0.322E-01 DAV: 2 -0.671063638423E+03 -0.16958E-02 -0.18955E-02 1664 0.237E-01 0.142E-01 DAV: 3 -0.671063550477E+03 0.87946E-04 -0.44899E-04 1824 0.464E-02 356 F= -.68054259E+03 E0= -.68054259E+03 d E =-.105377E-01 curvature: -2.56 expect dE=-0.661E-01 dE for cont linesearch -0.109E-03 trial: gam= 0.86139 g(F)= 0.258E-01 g(S)= 0.000E+00 ort = 0.373E-02 (trialstep = 0.368E+00) search vector abs. value= 0.274E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671063608662E+03 0.29760E-04 -0.29796E+00 1408 0.309E+00 0.691E-01 DAV: 2 -0.671069843751E+03 -0.62351E-02 -0.70974E-02 1696 0.457E-01 0.341E-01 DAV: 3 -0.671069457720E+03 0.38603E-03 -0.17181E-03 1760 0.873E-02 0.192E-01 DAV: 4 -0.671069431065E+03 0.26655E-04 -0.13357E-03 1664 0.750E-02 0.527E-02 DAV: 5 -0.671069439514E+03 -0.84490E-05 -0.22972E-04 1568 0.341E-02 357 F= -.68055059E+03 E0= -.68055059E+03 d E =-.800486E-02 trial-energy change: -0.008005 1 .order -0.007805 -0.010693 -0.004916 step: 0.6816(harm= 0.6816) dis= 0.01671 next Energy= -680.552484 (dE=-0.990E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671065054287E+03 0.43768E-02 -0.21692E+00 1408 0.264E+00 0.586E-01 DAV: 2 -0.671069791022E+03 -0.47367E-02 -0.53012E-02 1696 0.393E-01 0.285E-01 DAV: 3 -0.671069485325E+03 0.30570E-03 -0.11691E-03 1792 0.746E-02 0.159E-01 DAV: 4 -0.671069471757E+03 0.13568E-04 -0.99515E-04 1632 0.640E-02 358 F= -.68055245E+03 E0= -.68055245E+03 d E =-.986431E-02 curvature: -3.22 expect dE=-0.103E+00 dE for cont linesearch -0.200E-03 trial: gam= 1.46496 g(F)= 0.320E-01 g(S)= 0.000E+00 ort =-0.412E-02 (trialstep = 0.194E+00) search vector abs. value= 0.608E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671069713425E+03 -0.22810E-03 -0.16299E+00 1472 0.226E+00 0.375E-01 DAV: 2 -0.671073282089E+03 -0.35687E-02 -0.39210E-02 1664 0.337E-01 0.190E-01 DAV: 3 -0.671073128451E+03 0.15364E-03 -0.79990E-04 1792 0.634E-02 0.111E-01 DAV: 4 -0.671073158173E+03 -0.29721E-04 -0.77753E-04 1632 0.570E-02 359 F= -.68055738E+03 E0= -.68055738E+03 d E =-.493174E-02 trial-energy change: -0.004932 1 .order -0.004163 -0.005046 -0.003279 step: 0.5543(harm= 0.5543) dis= 0.01988 next Energy= -680.559654 (dE=-0.720E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671063559389E+03 0.95691E-02 -0.55916E+00 1408 0.420E+00 0.689E-01 DAV: 2 -0.671075722013E+03 -0.12163E-01 -0.13299E-01 1664 0.621E-01 0.350E-01 DAV: 3 -0.671075152343E+03 0.56967E-03 -0.26614E-03 1792 0.114E-01 0.204E-01 DAV: 4 -0.671075160355E+03 -0.80124E-05 -0.25711E-03 1632 0.103E-01 0.739E-02 DAV: 5 -0.671075160486E+03 -0.13071E-06 -0.44304E-04 1728 0.501E-02 360 F= -.68056174E+03 E0= -.68056174E+03 d E =-.928670E-02 curvature: -6.49 expect dE=-0.226E+00 dE for cont linesearch -0.203E-03 trial: gam= 0.66279 g(F)= 0.348E-01 g(S)= 0.000E+00 ort = 0.436E-02 (trialstep = 0.266E+00) search vector abs. value= 0.308E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671078602104E+03 -0.34417E-02 -0.16777E+00 1472 0.233E+00 0.563E-01 DAV: 2 -0.671082384082E+03 -0.37820E-02 -0.43064E-02 1696 0.357E-01 0.285E-01 DAV: 3 -0.671082147570E+03 0.23651E-03 -0.11288E-03 1824 0.739E-02 0.161E-01 DAV: 4 -0.671082175862E+03 -0.28291E-04 -0.90173E-04 1632 0.612E-02 361 F= -.68056926E+03 E0= -.68056926E+03 d E =-.751981E-02 trial-energy change: -0.007520 1 .order -0.007073 -0.010026 -0.004121 step: 0.3791(harm= 0.4520) dis= 0.01215 next Energy= -680.570165 (dE=-0.843E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671082923716E+03 -0.77615E-03 -0.30560E-01 1472 0.992E-01 0.252E-01 DAV: 2 -0.671083638637E+03 -0.71492E-03 -0.82645E-03 1728 0.156E-01 0.131E-01 DAV: 3 -0.671083600926E+03 0.37711E-04 -0.22670E-04 1600 0.347E-02 362 F= -.68057090E+03 E0= -.68057090E+03 d E =-.916322E-02 curvature: -1.56 expect dE=-0.268E-01 dE for cont linesearch -0.541E-03 ZBRENT: increasing intervall opt : 0.6048 next Energy= -680.572068 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671081321491E+03 0.23171E-02 -0.11979E+00 1472 0.197E+00 0.489E-01 DAV: 2 -0.671083862062E+03 -0.25406E-02 -0.29861E-02 1728 0.299E-01 0.249E-01 DAV: 3 -0.671083696768E+03 0.16529E-03 -0.85819E-04 1824 0.622E-02 0.139E-01 DAV: 4 -0.671083695832E+03 0.93636E-06 -0.58351E-04 1600 0.505E-02 363 F= -.68057144E+03 E0= -.68057144E+03 d E =-.970265E-02 curvature: -3.37 expect dE=-0.152E+00 dE for cont linesearch -0.743E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5046 next Energy= -680.571853 (dE=-0.101E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671083675307E+03 0.21462E-04 -0.23579E-01 1472 0.873E-01 0.202E-01 DAV: 2 -0.671084201281E+03 -0.52597E-03 -0.57352E-03 1696 0.130E-01 0.102E-01 DAV: 3 -0.671084179162E+03 0.22120E-04 -0.13555E-04 1440 0.252E-02 364 F= -.68057173E+03 E0= -.68057173E+03 d E =-.998744E-02 curvature: -1.87 expect dE=-0.559E-01 dE for cont linesearch -0.138E-04 trial: gam= 0.94700 g(F)= 0.299E-01 g(S)= 0.000E+00 ort = 0.151E-02 (trialstep = 0.313E+00) search vector abs. value= 0.309E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671085217986E+03 -0.10167E-02 -0.24664E+00 1408 0.280E+00 0.594E-01 DAV: 2 -0.671090570559E+03 -0.53526E-02 -0.62622E-02 1696 0.426E-01 0.335E-01 DAV: 3 -0.671090210201E+03 0.36036E-03 -0.16120E-03 1824 0.858E-02 0.196E-01 DAV: 4 -0.671090181789E+03 0.28412E-04 -0.15323E-03 1664 0.767E-02 0.618E-02 DAV: 5 -0.671090160378E+03 0.21412E-04 -0.24967E-04 1600 0.385E-02 365 F= -.68057887E+03 E0= -.68057887E+03 d E =-.714688E-02 trial-energy change: -0.007147 1 .order -0.007251 -0.009800 -0.004703 step: 0.6016(harm= 0.6016) dis= 0.01612 next Energy= -680.581146 (dE=-0.942E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671087004753E+03 0.31770E-02 -0.20889E+00 1472 0.258E+00 0.560E-01 DAV: 2 -0.671091548229E+03 -0.45435E-02 -0.53147E-02 1728 0.392E-01 0.313E-01 DAV: 3 -0.671091254596E+03 0.29363E-03 -0.13534E-03 1792 0.794E-02 0.181E-01 DAV: 4 -0.671091253947E+03 0.64900E-06 -0.12689E-03 1632 0.690E-02 0.564E-02 DAV: 5 -0.671091237749E+03 0.16198E-04 -0.20635E-04 1472 0.358E-02 366 F= -.68058105E+03 E0= -.68058105E+03 d E =-.932112E-02 curvature: -2.97 expect dE=-0.886E-01 dE for cont linesearch -0.886E-07 trial: gam= 0.95553 g(F)= 0.299E-01 g(S)= 0.000E+00 ort =-0.961E-04 (trialstep = 0.367E+00) search vector abs. value= 0.312E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671089239371E+03 0.20146E-02 -0.35960E+00 1408 0.334E+00 0.605E-01 DAV: 2 -0.671096930860E+03 -0.76915E-02 -0.88199E-02 1696 0.502E-01 0.313E-01 DAV: 3 -0.671096491345E+03 0.43951E-03 -0.20083E-03 1760 0.974E-02 0.185E-01 DAV: 4 -0.671096462156E+03 0.29189E-04 -0.18226E-03 1664 0.857E-02 0.646E-02 DAV: 5 -0.671096452390E+03 0.97656E-05 -0.31576E-04 1600 0.426E-02 367 F= -.68058867E+03 E0= -.68058867E+03 d E =-.762325E-02 trial-energy change: -0.007623 1 .order -0.007768 -0.010942 -0.004593 step: 0.6329(harm= 0.6329) dis= 0.01755 next Energy= -680.590475 (dE=-0.943E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671092444016E+03 0.40181E-02 -0.18803E+00 1408 0.242E+00 0.442E-01 DAV: 2 -0.671096501969E+03 -0.40580E-02 -0.46440E-02 1728 0.363E-01 0.226E-01 DAV: 3 -0.671096272081E+03 0.22989E-03 -0.10290E-03 1792 0.705E-02 0.132E-01 DAV: 4 -0.671096272313E+03 -0.23136E-06 -0.92625E-04 1664 0.606E-02 368 F= -.68059024E+03 E0= -.68059024E+03 d E =-.919512E-02 curvature: -3.31 expect dE=-0.127E+00 dE for cont linesearch -0.110E-03 trial: gam= 1.26663 g(F)= 0.383E-01 g(S)= 0.000E+00 ort =-0.322E-02 (trialstep = 0.247E+00) search vector abs. value= 0.530E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671095572694E+03 0.69939E-03 -0.26762E+00 1408 0.289E+00 0.574E-01 DAV: 2 -0.671101510969E+03 -0.59383E-02 -0.66916E-02 1696 0.438E-01 0.324E-01 DAV: 3 -0.671101186910E+03 0.32406E-03 -0.14223E-03 1792 0.838E-02 0.189E-01 DAV: 4 -0.671101221716E+03 -0.34806E-04 -0.14119E-03 1600 0.743E-02 0.557E-02 DAV: 5 -0.671101214799E+03 0.69168E-05 -0.26516E-04 1632 0.387E-02 369 F= -.68059755E+03 E0= -.68059755E+03 d E =-.731302E-02 trial-energy change: -0.007313 1 .order -0.006825 -0.008450 -0.005200 step: 0.4064(harm= 0.6424) dis= 0.01504 next Energy= -680.599361 (dE=-0.912E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671099696323E+03 0.15254E-02 -0.11074E+00 1408 0.186E+00 0.368E-01 DAV: 2 -0.671102169368E+03 -0.24730E-02 -0.27508E-02 1728 0.280E-01 0.206E-01 DAV: 3 -0.671102042762E+03 0.12661E-03 -0.54290E-04 1728 0.516E-02 0.121E-01 DAV: 4 -0.671102062240E+03 -0.19478E-04 -0.53951E-04 1632 0.459E-02 370 F= -.68059994E+03 E0= -.68059994E+03 d E =-.969573E-02 curvature: -3.20 expect dE=-0.596E-01 dE for cont linesearch -0.168E-03 ZBRENT: extrapolating opt : 0.4597 next Energy= -680.600078 (dE=-0.984E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671101635380E+03 0.40738E-03 -0.12603E-01 1536 0.625E-01 0.132E-01 DAV: 2 -0.671101929884E+03 -0.29450E-03 -0.33493E-03 1728 0.979E-02 0.774E-02 DAV: 3 -0.671101917590E+03 0.12294E-04 -0.72028E-05 1248 0.206E-02 371 F= -.68060031E+03 E0= -.68060031E+03 d E =-.100659E-01 curvature: -2.68 expect dE=-0.568E-01 dE for cont linesearch -0.158E-03 ZBRENT: increasing intervall opt : 0.5663 next Energy= -680.600936 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671100041245E+03 0.18886E-02 -0.49141E-01 1408 0.124E+00 0.249E-01 DAV: 2 -0.671101068466E+03 -0.10272E-02 -0.11830E-02 1728 0.185E-01 0.141E-01 DAV: 3 -0.671101023315E+03 0.45150E-04 -0.26000E-04 1664 0.341E-02 372 F= -.68060044E+03 E0= -.68060044E+03 d E =-.102030E-01 curvature: -10.68 expect dE=-0.329E+00 dE for cont linesearch -0.269E-03 trial: gam= 0.83818 g(F)= 0.308E-01 g(S)= 0.000E+00 ort =-0.366E-02 (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 -0.671099195173E+03 0.18733E-02 -0.32735E+00 1408 0.315E+00 0.522E-01 DAV: 2 -0.671106078490E+03 -0.68833E-02 -0.76165E-02 1728 0.461E-01 0.247E-01 DAV: 3 -0.671105764133E+03 0.31436E-03 -0.14118E-03 1760 0.800E-02 0.148E-01 DAV: 4 -0.671105761396E+03 0.27367E-05 -0.13555E-03 1632 0.734E-02 0.494E-02 DAV: 5 -0.671105759616E+03 0.17798E-05 -0.22378E-04 1600 0.343E-02 373 F= -.68060765E+03 E0= -.68060765E+03 d E =-.720165E-02 trial-energy change: -0.007202 1 .order -0.007069 -0.008640 -0.005499 step: 0.8554(harm= 0.8554) dis= 0.02809 next Energy= -680.612328 (dE=-0.119E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671084192863E+03 0.21569E-01 -0.10081E+01 1408 0.554E+00 0.910E-01 DAV: 2 -0.671106089818E+03 -0.21897E-01 -0.23972E-01 1728 0.815E-01 0.428E-01 DAV: 3 -0.671104996650E+03 0.10932E-02 -0.42633E-03 1792 0.143E-01 0.254E-01 DAV: 4 -0.671104921763E+03 0.74888E-04 -0.42609E-03 1632 0.129E-01 0.862E-02 DAV: 5 -0.671104898690E+03 0.23073E-04 -0.72638E-04 1728 0.618E-02 374 F= -.68061115E+03 E0= -.68061115E+03 d E =-.107005E-01 curvature: -6.11 expect dE=-0.333E+00 dE for cont linesearch -0.250E-03 trial: gam= 1.77135 g(F)= 0.544E-01 g(S)= 0.000E+00 ort =-0.403E-02 (trialstep = 0.130E+00) search vector abs. value= 0.129E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671104556407E+03 0.36536E-03 -0.19267E+00 1408 0.241E+00 0.419E-01 DAV: 2 -0.671108809851E+03 -0.42534E-02 -0.46166E-02 1600 0.356E-01 0.195E-01 DAV: 3 -0.671108654140E+03 0.15571E-03 -0.84902E-04 1792 0.644E-02 0.115E-01 DAV: 4 -0.671108705088E+03 -0.50948E-04 -0.88817E-04 1600 0.598E-02 375 F= -.68061648E+03 E0= -.68061648E+03 d E =-.533417E-02 trial-energy change: -0.005334 1 .order -0.004780 -0.006132 -0.003429 step: 0.1886(harm= 0.2941) dis= 0.01115 next Energy= -680.617311 (dE=-0.617E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671109040961E+03 -0.38682E-03 -0.40492E-01 1536 0.110E+00 0.201E-01 DAV: 2 -0.671109943428E+03 -0.90247E-03 -0.10128E-02 1632 0.168E-01 0.974E-02 DAV: 3 -0.671109915713E+03 0.27716E-04 -0.21643E-04 1568 0.335E-02 376 F= -.68061839E+03 E0= -.68061839E+03 d E =-.724243E-02 curvature: -2.35 expect dE=-0.784E-01 dE for cont linesearch -0.146E-02 ZBRENT: increasing intervall opt : 0.3065 next Energy= -680.621937 (dE=-0.108E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671108121687E+03 0.18217E-02 -0.15859E+00 1408 0.219E+00 0.379E-01 DAV: 2 -0.671111406133E+03 -0.32844E-02 -0.36552E-02 1600 0.319E-01 0.181E-01 DAV: 3 -0.671111290011E+03 0.11612E-03 -0.76764E-04 1792 0.574E-02 0.108E-01 DAV: 4 -0.671111308728E+03 -0.18717E-04 -0.65850E-04 1600 0.531E-02 377 F= -.68062118E+03 E0= -.68062118E+03 d E =-.100355E-01 curvature: -5.71 expect dE=-0.166E+00 dE for cont linesearch -0.589E-03 ZBRENT: increasing intervall opt : 0.5424 next Energy= -680.619944 (dE=-0.880E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671096944637E+03 0.14345E-01 -0.64122E+00 1408 0.440E+00 0.754E-01 DAV: 2 -0.671110845764E+03 -0.13901E-01 -0.15288E-01 1632 0.649E-01 0.362E-01 DAV: 3 -0.671110207686E+03 0.63808E-03 -0.28693E-03 1792 0.117E-01 0.216E-01 DAV: 4 -0.671110209241E+03 -0.15554E-05 -0.29510E-03 1600 0.109E-01 0.738E-02 DAV: 5 -0.671110187769E+03 0.21472E-04 -0.51675E-04 1760 0.512E-02 378 F= -.68062288E+03 E0= -.68062288E+03 d E =-.117323E-01 curvature: 12.00 expect dE= 0.513E+00 dE for cont linesearch 0.227E-03 trial: gam= 0.59769 g(F)= 0.428E-01 g(S)= 0.000E+00 ort =-0.494E-02 (trialstep = 0.212E+00) search vector abs. value= 0.496E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671110469963E+03 -0.26072E-03 -0.19877E+00 1408 0.245E+00 0.479E-01 DAV: 2 -0.671114979741E+03 -0.45098E-02 -0.50177E-02 1696 0.375E-01 0.240E-01 DAV: 3 -0.671114760190E+03 0.21955E-03 -0.10633E-03 1760 0.731E-02 0.136E-01 DAV: 4 -0.671114789127E+03 -0.28937E-04 -0.92524E-04 1632 0.599E-02 379 F= -.68062930E+03 E0= -.68062930E+03 d E =-.641795E-02 trial-energy change: -0.006418 1 .order -0.005885 -0.008446 -0.003324 step: 0.2869(harm= 0.3499) dis= 0.01014 next Energy= -680.629904 (dE=-0.703E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671114869445E+03 -0.10926E-03 -0.25013E-01 1472 0.869E-01 0.190E-01 DAV: 2 -0.671115453684E+03 -0.58424E-03 -0.66842E-03 1728 0.137E-01 0.939E-02 DAV: 3 -0.671115426860E+03 0.26824E-04 -0.17007E-04 1440 0.312E-02 380 F= -.68063057E+03 E0= -.68063057E+03 d E =-.769549E-02 curvature: -1.72 expect dE=-0.328E-01 dE for cont linesearch -0.633E-03 ZBRENT: increasing intervall opt : 0.4363 next Energy= -680.632264 (dE=-0.939E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671113196446E+03 0.22572E-02 -0.97943E-01 1408 0.172E+00 0.344E-01 DAV: 2 -0.671115289593E+03 -0.20931E-02 -0.23917E-02 1728 0.260E-01 0.174E-01 DAV: 3 -0.671115190850E+03 0.98743E-04 -0.55646E-04 1728 0.508E-02 381 F= -.68063162E+03 E0= -.68063162E+03 d E =-.873941E-02 curvature: -4.61 expect dE=-0.130E+00 dE for cont linesearch -0.155E-04 trial: gam= 0.55912 g(F)= 0.282E-01 g(S)= 0.000E+00 ort =-0.129E-02 (trialstep = 0.257E+00) search vector abs. value= 0.182E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671117137959E+03 -0.18484E-02 -0.11453E+00 1408 0.192E+00 0.427E-01 DAV: 2 -0.671119437736E+03 -0.22998E-02 -0.28274E-02 1728 0.291E-01 0.190E-01 DAV: 3 -0.671119307844E+03 0.12989E-03 -0.78778E-04 1664 0.577E-02 0.110E-01 DAV: 4 -0.671119305617E+03 0.22266E-05 -0.63334E-04 1664 0.507E-02 382 F= -.68063760E+03 E0= -.68063760E+03 d E =-.598056E-02 trial-energy change: -0.005981 1 .order -0.005494 -0.007061 -0.003927 step: 0.3904(harm= 0.5791) dis= 0.00787 next Energy= -680.638684 (dE=-0.707E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671119627547E+03 -0.31970E-03 -0.31396E-01 1472 0.100E+00 0.229E-01 DAV: 2 -0.671120307318E+03 -0.67977E-03 -0.84965E-03 1792 0.158E-01 0.105E-01 DAV: 3 -0.671120259318E+03 0.47999E-04 -0.23064E-04 1632 0.336E-02 383 F= -.68063952E+03 E0= -.68063952E+03 d E =-.790403E-02 curvature: -1.26 expect dE=-0.143E-01 dE for cont linesearch -0.884E-03 ZBRENT: increasing intervall opt : 0.6571 next Energy= -680.641473 (dE=-0.986E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671117382073E+03 0.29252E-02 -0.12364E+00 1408 0.199E+00 0.440E-01 DAV: 2 -0.671119865767E+03 -0.24837E-02 -0.30722E-02 1728 0.303E-01 0.201E-01 DAV: 3 -0.671119707423E+03 0.15834E-03 -0.84434E-04 1728 0.602E-02 0.116E-01 DAV: 4 -0.671119693093E+03 0.14330E-04 -0.69039E-04 1632 0.531E-02 384 F= -.68064090E+03 E0= -.68064090E+03 d E =-.928051E-02 curvature: -2.78 expect dE=-0.624E-01 dE for cont linesearch -0.150E-03 trial: gam= 0.90383 g(F)= 0.224E-01 g(S)= 0.000E+00 ort =-0.314E-02 (trialstep = 0.337E+00) search vector abs. value= 0.165E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671118775700E+03 0.93172E-03 -0.17935E+00 1408 0.243E+00 0.532E-01 DAV: 2 -0.671122653480E+03 -0.38778E-02 -0.46506E-02 1728 0.376E-01 0.229E-01 DAV: 3 -0.671122384217E+03 0.26926E-03 -0.12373E-03 1792 0.774E-02 0.123E-01 DAV: 4 -0.671122359677E+03 0.24540E-04 -0.87591E-04 1696 0.585E-02 385 F= -.68064552E+03 E0= -.68064552E+03 d E =-.462310E-02 trial-energy change: -0.004623 1 .order -0.003974 -0.006604 -0.001344 step: 0.3838(harm= 0.4232) dis= 0.00750 next Energy= -680.645616 (dE=-0.472E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671122247604E+03 0.13661E-03 -0.35358E-02 1536 0.340E-01 0.882E-02 DAV: 2 -0.671122337058E+03 -0.89454E-04 -0.11007E-03 1728 0.582E-02 0.433E-02 DAV: 3 -0.671122335301E+03 0.17568E-05 -0.40361E-05 1152 0.162E-02 386 F= -.68064577E+03 E0= -.68064577E+03 d E =-.487043E-02 curvature: -1.41 expect dE=-0.137E-01 dE for cont linesearch -0.156E-03 ZBRENT: increasing intervall opt : 0.4773 next Energy= -680.646195 (dE=-0.530E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671121733928E+03 0.60313E-03 -0.13638E-01 1472 0.670E-01 0.150E-01 DAV: 2 -0.671122011330E+03 -0.27740E-03 -0.34180E-03 1728 0.103E-01 0.648E-02 DAV: 3 -0.671121997786E+03 0.13544E-04 -0.92194E-05 1248 0.211E-02 387 F= -.68064597E+03 E0= -.68064597E+03 d E =-.507658E-02 curvature: -3.86 expect dE=-0.511E-01 dE for cont linesearch -0.391E-06 trial: gam= 0.54284 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.365E+00) search vector abs. value= 0.621E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671122913530E+03 -0.90220E-03 -0.83828E-01 1408 0.170E+00 0.379E-01 DAV: 2 -0.671124704731E+03 -0.17912E-02 -0.20783E-02 1728 0.257E-01 0.180E-01 DAV: 3 -0.671124571558E+03 0.13317E-03 -0.55499E-04 1792 0.516E-02 0.102E-01 DAV: 4 -0.671124558338E+03 0.13220E-04 -0.36386E-04 1632 0.402E-02 388 F= -.68064942E+03 E0= -.68064942E+03 d E =-.345017E-02 trial-energy change: -0.003450 1 .order -0.003284 -0.004860 -0.001708 step: 0.5629(harm= 0.5629) dis= 0.00665 next Energy= -680.649721 (dE=-0.375E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671124314485E+03 0.25707E-03 -0.24963E-01 1472 0.927E-01 0.212E-01 DAV: 2 -0.671124869940E+03 -0.55546E-03 -0.64742E-03 1728 0.143E-01 0.103E-01 DAV: 3 -0.671124827550E+03 0.42390E-04 -0.16443E-04 1472 0.304E-02 389 F= -.68065017E+03 E0= -.68065017E+03 d E =-.420048E-02 curvature: -1.31 expect dE=-0.150E-01 dE for cont linesearch -0.645E-04 trial: gam= 0.72208 g(F)= 0.115E-01 g(S)= 0.000E+00 ort = 0.175E-02 (trialstep = 0.405E+00) search vector abs. value= 0.464E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671125861045E+03 -0.99111E-03 -0.81473E-01 1408 0.171E+00 0.365E-01 DAV: 2 -0.671127520495E+03 -0.16595E-02 -0.20266E-02 1728 0.260E-01 0.140E-01 DAV: 3 -0.671127401689E+03 0.11881E-03 -0.59077E-04 1760 0.516E-02 0.779E-02 DAV: 4 -0.671127381994E+03 0.19695E-04 -0.32943E-04 1664 0.373E-02 390 F= -.68065383E+03 E0= -.68065383E+03 d E =-.365448E-02 trial-energy change: -0.003654 1 .order -0.003450 -0.005143 -0.001757 step: 0.6146(harm= 0.6146) dis= 0.00566 next Energy= -680.654080 (dE=-0.391E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671127068833E+03 0.33286E-03 -0.22177E-01 1472 0.889E-01 0.196E-01 DAV: 2 -0.671127537370E+03 -0.46854E-03 -0.57675E-03 1728 0.138E-01 0.772E-02 DAV: 3 -0.671127498219E+03 0.39151E-04 -0.16316E-04 1408 0.296E-02 391 F= -.68065451E+03 E0= -.68065451E+03 d E =-.433969E-02 curvature: -1.12 expect dE=-0.914E-02 dE for cont linesearch -0.454E-04 trial: gam= 0.76147 g(F)= 0.815E-02 g(S)= 0.000E+00 ort = 0.137E-02 (trialstep = 0.447E+00) search vector abs. value= 0.371E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671126861052E+03 0.67632E-03 -0.82942E-01 1408 0.174E+00 0.404E-01 DAV: 2 -0.671128582623E+03 -0.17216E-02 -0.20918E-02 1728 0.266E-01 0.185E-01 DAV: 3 -0.671128448205E+03 0.13442E-03 -0.64006E-04 1824 0.531E-02 0.103E-01 DAV: 4 -0.671128432069E+03 0.16137E-04 -0.41718E-04 1632 0.419E-02 392 F= -.68065719E+03 E0= -.68065719E+03 d E =-.267806E-02 trial-energy change: -0.002678 1 .order -0.002459 -0.004108 -0.000810 step: 0.5563(harm= 0.5563) dis= 0.00433 next Energy= -680.657072 (dE=-0.256E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671128110821E+03 0.33738E-03 -0.51235E-02 1536 0.432E-01 0.111E-01 DAV: 2 -0.671128228370E+03 -0.11755E-03 -0.14626E-03 1792 0.695E-02 0.515E-02 DAV: 3 -0.671128219875E+03 0.84945E-05 -0.41484E-05 1152 0.160E-02 393 F= -.68065741E+03 E0= -.68065741E+03 d E =-.289346E-02 curvature: -1.12 expect dE=-0.670E-02 dE for cont linesearch -0.492E-04 ZBRENT: increasing intervall opt : 0.7756 next Energy= -680.657569 (dE=-0.306E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671126872839E+03 0.13555E-02 -0.19917E-01 1408 0.853E-01 0.201E-01 DAV: 2 -0.671127278264E+03 -0.40542E-03 -0.50124E-03 1728 0.131E-01 0.914E-02 DAV: 3 -0.671127248049E+03 0.30215E-04 -0.14570E-04 1408 0.261E-02 394 F= -.68065729E+03 E0= -.68065729E+03 d E =-.277602E-02 curvature: -3.69 expect dE=-0.470E-01 dE for cont linesearch -0.459E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6380 next Energy= -680.657460 (dE=-0.295E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671127775948E+03 -0.49768E-03 -0.81463E-02 1408 0.546E-01 0.119E-01 DAV: 2 -0.671127978882E+03 -0.20293E-03 -0.22328E-03 1696 0.860E-02 0.531E-02 DAV: 3 -0.671127962942E+03 0.15940E-04 -0.47173E-05 1152 0.168E-02 395 F= -.68065747E+03 E0= -.68065747E+03 d E =-.295494E-02 curvature: -0.42 expect dE=-0.361E-02 dE for cont linesearch -0.593E-06 trial: gam= 1.23034 g(F)= 0.860E-02 g(S)= 0.000E+00 ort =-0.229E-03 (trialstep = 0.280E+00) search vector abs. value= 0.642E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671127427815E+03 0.55107E-03 -0.52233E-01 1408 0.138E+00 0.229E-01 DAV: 2 -0.671128583481E+03 -0.11557E-02 -0.13044E-02 1632 0.211E-01 0.114E-01 DAV: 3 -0.671128514391E+03 0.69090E-04 -0.30886E-04 1568 0.384E-02 396 F= -.68065929E+03 E0= -.68065929E+03 d E =-.181605E-02 trial-energy change: -0.001816 1 .order -0.001809 -0.002332 -0.001285 step: 0.6243(harm= 0.6243) dis= 0.00646 next Energy= -680.660067 (dE=-0.260E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671126360791E+03 0.22227E-02 -0.77227E-01 1408 0.168E+00 0.292E-01 DAV: 2 -0.671127914007E+03 -0.15532E-02 -0.18353E-02 1696 0.252E-01 0.148E-01 DAV: 3 -0.671127834520E+03 0.79487E-04 -0.50325E-04 1728 0.466E-02 397 F= -.68066015E+03 E0= -.68066015E+03 d E =-.268352E-02 curvature: -2.41 expect dE=-0.277E-01 dE for cont linesearch -0.890E-07 trial: gam= 0.93191 g(F)= 0.115E-01 g(S)= 0.000E+00 ort = 0.487E-04 (trialstep = 0.333E+00) search vector abs. value= 0.674E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671128245490E+03 -0.33148E-03 -0.80770E-01 1408 0.171E+00 0.329E-01 DAV: 2 -0.671129919849E+03 -0.16744E-02 -0.19845E-02 1664 0.260E-01 0.154E-01 DAV: 3 -0.671129841096E+03 0.78753E-04 -0.65821E-04 1824 0.512E-02 398 F= -.68066314E+03 E0= -.68066314E+03 d E =-.299124E-02 trial-energy change: -0.002991 1 .order -0.002829 -0.003841 -0.001817 step: 0.6316(harm= 0.6316) dis= 0.00683 next Energy= -680.663798 (dE=-0.365E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671128606222E+03 0.13136E-02 -0.64780E-01 1408 0.153E+00 0.309E-01 DAV: 2 -0.671129884469E+03 -0.12782E-02 -0.15601E-02 1728 0.232E-01 0.151E-01 DAV: 3 -0.671129814850E+03 0.69619E-04 -0.53333E-04 1824 0.465E-02 399 F= -.68066400E+03 E0= -.68066400E+03 d E =-.384404E-02 curvature: -1.84 expect dE=-0.200E-01 dE for cont linesearch -0.287E-05 trial: gam= 1.04035 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.324E-03 (trialstep = 0.318E+00) search vector abs. value= 0.831E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671129743460E+03 0.14101E-03 -0.93397E-01 1408 0.184E+00 0.334E-01 DAV: 2 -0.671131597955E+03 -0.18545E-02 -0.22502E-02 1696 0.278E-01 0.166E-01 DAV: 3 -0.671131509961E+03 0.87994E-04 -0.71902E-04 1792 0.537E-02 400 F= -.68066648E+03 E0= -.68066648E+03 d E =-.248328E-02 trial-energy change: -0.002483 1 .order -0.002320 -0.003349 -0.001290 step: 0.5176(harm= 0.5176) dis= 0.00643 next Energy= -680.666721 (dE=-0.272E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671130888705E+03 0.70925E-03 -0.36231E-01 1408 0.114E+00 0.221E-01 DAV: 2 -0.671131536059E+03 -0.64735E-03 -0.83928E-03 1728 0.172E-01 0.115E-01 DAV: 3 -0.671131507808E+03 0.28251E-04 -0.32459E-04 1728 0.355E-02 401 F= -.68066697E+03 E0= -.68066697E+03 d E =-.297275E-02 curvature: -2.04 expect dE=-0.146E-01 dE for cont linesearch -0.540E-06 trial: gam= 0.53399 g(F)= 0.713E-02 g(S)= 0.000E+00 ort = 0.148E-03 (trialstep = 0.358E+00) search vector abs. value= 0.310E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671131689968E+03 -0.15391E-03 -0.47405E-01 1408 0.130E+00 0.280E-01 DAV: 2 -0.671132704459E+03 -0.10145E-02 -0.11955E-02 1696 0.200E-01 0.122E-01 DAV: 3 -0.671132638585E+03 0.65874E-04 -0.37406E-04 1728 0.413E-02 402 F= -.68066882E+03 E0= -.68066882E+03 d E =-.185025E-02 trial-energy change: -0.001850 1 .order -0.001716 -0.002582 -0.000850 step: 0.5338(harm= 0.5338) dis= 0.00397 next Energy= -680.668894 (dE=-0.192E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671132345318E+03 0.35914E-03 -0.11210E-01 1568 0.632E-01 0.146E-01 DAV: 2 -0.671132556902E+03 -0.21158E-03 -0.26604E-03 1728 0.960E-02 0.693E-02 DAV: 3 -0.671132542737E+03 0.14164E-04 -0.90000E-05 1216 0.216E-02 403 F= -.68066908E+03 E0= -.68066908E+03 d E =-.210606E-02 curvature: -1.15 expect dE=-0.762E-02 dE for cont linesearch -0.463E-05 trial: gam= 0.91042 g(F)= 0.664E-02 g(S)= 0.000E+00 ort = 0.354E-03 (trialstep = 0.370E+00) search vector abs. value= 0.330E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671132329156E+03 0.22775E-03 -0.58081E-01 1408 0.142E+00 0.273E-01 DAV: 2 -0.671133562940E+03 -0.12338E-02 -0.14088E-02 1728 0.212E-01 0.142E-01 DAV: 3 -0.671133481806E+03 0.81134E-04 -0.34827E-04 1824 0.396E-02 404 F= -.68067096E+03 E0= -.68067096E+03 d E =-.188848E-02 trial-energy change: -0.001888 1 .order -0.001833 -0.002573 -0.001093 step: 0.6424(harm= 0.6424) dis= 0.00573 next Energy= -680.671312 (dE=-0.224E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671132655683E+03 0.90726E-03 -0.31117E-01 1408 0.104E+00 0.208E-01 DAV: 2 -0.671133250134E+03 -0.59445E-03 -0.71496E-03 1760 0.153E-01 0.107E-01 DAV: 3 -0.671133212992E+03 0.37142E-04 -0.21277E-04 1696 0.303E-02 405 F= -.68067139E+03 E0= -.68067139E+03 d E =-.231902E-02 curvature: -1.52 expect dE=-0.108E-01 dE for cont linesearch -0.878E-06 trial: gam= 1.03100 g(F)= 0.711E-02 g(S)= 0.000E+00 ort = 0.138E-03 (trialstep = 0.330E+00) search vector abs. value= 0.424E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671133375121E+03 -0.12499E-03 -0.58474E-01 1408 0.143E+00 0.272E-01 DAV: 2 -0.671134599003E+03 -0.12239E-02 -0.14065E-02 1664 0.213E-01 0.110E-01 DAV: 3 -0.671134534653E+03 0.64351E-04 -0.40531E-04 1856 0.418E-02 406 F= -.68067328E+03 E0= -.68067328E+03 d E =-.189015E-02 trial-energy change: -0.001890 1 .order -0.001766 -0.002388 -0.001144 step: 0.6328(harm= 0.6328) dis= 0.00716 next Energy= -680.673687 (dE=-0.229E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671133691704E+03 0.90730E-03 -0.49224E-01 1408 0.131E+00 0.257E-01 DAV: 2 -0.671134671213E+03 -0.97951E-03 -0.11525E-02 1664 0.194E-01 0.112E-01 DAV: 3 -0.671134617764E+03 0.53449E-04 -0.36682E-04 1824 0.394E-02 407 F= -.68067389E+03 E0= -.68067389E+03 d E =-.249520E-02 curvature: -1.85 expect dE=-0.143E-01 dE for cont linesearch -0.598E-06 trial: gam= 1.07233 g(F)= 0.774E-02 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.294E+00) search vector abs. value= 0.563E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671134644053E+03 0.27161E-04 -0.60887E-01 1408 0.145E+00 0.301E-01 DAV: 2 -0.671135922777E+03 -0.12787E-02 -0.15088E-02 1664 0.218E-01 0.156E-01 DAV: 3 -0.671135857642E+03 0.65134E-04 -0.47655E-04 1856 0.434E-02 408 F= -.68067562E+03 E0= -.68067562E+03 d E =-.172724E-02 trial-energy change: -0.001727 1 .order -0.001636 -0.002241 -0.001031 step: 0.5446(harm= 0.5446) dis= 0.00711 next Energy= -680.675964 (dE=-0.207E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671135075101E+03 0.84768E-03 -0.43834E-01 1408 0.123E+00 0.264E-01 DAV: 2 -0.671135947022E+03 -0.87192E-03 -0.10672E-02 1664 0.185E-01 0.138E-01 DAV: 3 -0.671135904748E+03 0.42273E-04 -0.38192E-04 1792 0.382E-02 409 F= -.68067608E+03 E0= -.68067608E+03 d E =-.218873E-02 curvature: -2.01 expect dE=-0.159E-01 dE for cont linesearch -0.378E-05 trial: gam= 0.98262 g(F)= 0.792E-02 g(S)= 0.000E+00 ort =-0.325E-03 (trialstep = 0.314E+00) search vector abs. value= 0.616E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671135594813E+03 0.35221E-03 -0.76356E-01 1408 0.163E+00 0.260E-01 DAV: 2 -0.671137162383E+03 -0.15676E-02 -0.18958E-02 1664 0.245E-01 0.130E-01 DAV: 3 -0.671137094783E+03 0.67600E-04 -0.60574E-04 1824 0.491E-02 410 F= -.68067806E+03 E0= -.68067806E+03 d E =-.198186E-02 trial-energy change: -0.001982 1 .order -0.001857 -0.002389 -0.001326 step: 0.7069(harm= 0.7069) dis= 0.00795 next Energy= -680.678764 (dE=-0.269E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671134737860E+03 0.24245E-02 -0.11878E+00 1408 0.203E+00 0.330E-01 DAV: 2 -0.671137127489E+03 -0.23896E-02 -0.29118E-02 1632 0.304E-01 0.168E-01 DAV: 3 -0.671137009010E+03 0.11848E-03 -0.94403E-04 1824 0.613E-02 0.103E-01 DAV: 4 -0.671136971635E+03 0.37375E-04 -0.58193E-04 1568 0.517E-02 411 F= -.68067892E+03 E0= -.68067892E+03 d E =-.284526E-02 curvature: -2.87 expect dE=-0.326E-01 dE for cont linesearch -0.928E-04 trial: gam= 1.34221 g(F)= 0.114E-01 g(S)= 0.000E+00 ort =-0.141E-02 (trialstep = 0.204E+00) search vector abs. value= 0.119E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671136925634E+03 0.83375E-04 -0.61690E-01 1408 0.146E+00 0.254E-01 DAV: 2 -0.671138268954E+03 -0.13433E-02 -0.16365E-02 1728 0.225E-01 0.119E-01 DAV: 3 -0.671138177402E+03 0.91551E-04 -0.45684E-04 1664 0.467E-02 412 F= -.68068085E+03 E0= -.68068085E+03 d E =-.192436E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001924 1 .order -0.001700 -0.001935 -0.001466 step: 0.8167(harm= 0.8419) dis= 0.01298 next Energy= -680.682913 (dE=-0.399E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671125985404E+03 0.12284E-01 -0.55105E+00 1408 0.438E+00 0.753E-01 DAV: 2 -0.671137638039E+03 -0.11653E-01 -0.13949E-01 1696 0.660E-01 0.352E-01 DAV: 3 -0.671136928126E+03 0.70991E-03 -0.39391E-03 1824 0.130E-01 0.218E-01 DAV: 4 -0.671136773917E+03 0.15421E-03 -0.30453E-03 1632 0.112E-01 0.951E-02 DAV: 5 -0.671136746295E+03 0.27622E-04 -0.53088E-04 1920 0.528E-02 413 F= -.68068156E+03 E0= -.68068156E+03 d E =-.263452E-02 curvature: -5.26 expect dE=-0.101E+00 dE for cont linesearch -0.960E-03 ZBRENT: interpolating opt : 0.5758 next Energy= -680.682119 (dE=-0.320E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671136549539E+03 0.22438E-03 -0.85928E-01 1408 0.173E+00 0.288E-01 DAV: 2 -0.671138392465E+03 -0.18429E-02 -0.21674E-02 1696 0.261E-01 0.136E-01 DAV: 3 -0.671138292506E+03 0.99959E-04 -0.61541E-04 1760 0.505E-02 414 F= -.68068226E+03 E0= -.68068226E+03 d E =-.334117E-02 curvature: -3.07 expect dE=-0.295E-01 dE for cont linesearch -0.217E-05 trial: gam= 0.83271 g(F)= 0.960E-02 g(S)= 0.000E+00 ort = 0.289E-03 (trialstep = 0.278E+00) search vector abs. value= 0.923E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671137141803E+03 0.12507E-02 -0.88952E-01 1408 0.177E+00 0.304E-01 DAV: 2 -0.671139258319E+03 -0.21165E-02 -0.23661E-02 1632 0.271E-01 0.135E-01 DAV: 3 -0.671139117271E+03 0.14105E-03 -0.59927E-04 1856 0.548E-02 0.773E-02 DAV: 4 -0.671139093794E+03 0.23477E-04 -0.45352E-04 1600 0.420E-02 415 F= -.68068407E+03 E0= -.68068407E+03 d E =-.180277E-02 trial-energy change: -0.001803 1 .order -0.001680 -0.002740 -0.000621 step: 0.3600(harm= 0.3600) dis= 0.00508 next Energy= -680.684036 (dE=-0.177E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671138867190E+03 0.25008E-03 -0.76414E-02 1472 0.516E-01 0.100E-01 DAV: 2 -0.671139039511E+03 -0.17232E-03 -0.21111E-03 1696 0.810E-02 0.487E-02 DAV: 3 -0.671139024156E+03 0.15355E-04 -0.58955E-05 1216 0.193E-02 416 F= -.68068429E+03 E0= -.68068429E+03 d E =-.202581E-02 curvature: -1.69 expect dE=-0.824E-02 dE for cont linesearch -0.749E-04 ZBRENT: increasing intervall opt : 0.5231 next Energy= -680.684587 (dE=-0.232E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671137911605E+03 0.11279E-02 -0.29856E-01 1408 0.102E+00 0.185E-01 DAV: 2 -0.671138529164E+03 -0.61756E-03 -0.74419E-03 1664 0.154E-01 0.807E-02 DAV: 3 -0.671138498729E+03 0.30435E-04 -0.22912E-04 1792 0.308E-02 417 F= -.68068435E+03 E0= -.68068435E+03 d E =-.208503E-02 curvature: -6.69 expect dE=-0.585E-01 dE for cont linesearch -0.169E-03 trial: gam= 0.94237 g(F)= 0.874E-02 g(S)= 0.000E+00 ort =-0.153E-02 (trialstep = 0.327E+00) search vector abs. value= 0.878E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671136752879E+03 0.17763E-02 -0.11701E+00 1408 0.201E+00 0.314E-01 DAV: 2 -0.671139184147E+03 -0.24313E-02 -0.27872E-02 1664 0.297E-01 0.165E-01 DAV: 3 -0.671139078294E+03 0.10585E-03 -0.75187E-04 1824 0.552E-02 0.100E-01 DAV: 4 -0.671139050663E+03 0.27631E-04 -0.53465E-04 1536 0.492E-02 418 F= -.68068609E+03 E0= -.68068609E+03 d E =-.174470E-02 trial-energy change: -0.001745 1 .order -0.001423 -0.002390 -0.000456 step: 0.4046(harm= 0.4046) dis= 0.00588 next Energy= -680.685827 (dE=-0.148E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671138839435E+03 0.23886E-03 -0.66338E-02 1472 0.478E-01 0.858E-02 DAV: 2 -0.671138984841E+03 -0.14541E-03 -0.18201E-03 1696 0.755E-02 0.481E-02 DAV: 3 -0.671138977337E+03 0.75037E-05 -0.49595E-05 1120 0.171E-02 419 F= -.68068630E+03 E0= -.68068630E+03 d E =-.195207E-02 curvature: -2.43 expect dE=-0.134E-01 dE for cont linesearch -0.137E-03 ZBRENT: increasing intervall opt : 0.5590 next Energy= -680.686773 (dE=-0.242E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671138120397E+03 0.86444E-03 -0.25905E-01 1408 0.948E-01 0.150E-01 DAV: 2 -0.671138647982E+03 -0.52759E-03 -0.61540E-03 1664 0.140E-01 0.787E-02 DAV: 3 -0.671138627573E+03 0.20409E-04 -0.16897E-04 1536 0.262E-02 420 F= -.68068651E+03 E0= -.68068651E+03 d E =-.216309E-02 curvature: -8.38 expect dE=-0.636E-01 dE for cont linesearch -0.544E-05 trial: gam= 0.65988 g(F)= 0.759E-02 g(S)= 0.000E+00 ort = 0.239E-03 (trialstep = 0.374E+00) search vector abs. value= 0.462E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671138215349E+03 0.43263E-03 -0.91649E-01 1408 0.179E+00 0.342E-01 DAV: 2 -0.671140129812E+03 -0.19145E-02 -0.21910E-02 1664 0.265E-01 0.143E-01 DAV: 3 -0.671140009918E+03 0.11989E-03 -0.59799E-04 1760 0.506E-02 0.813E-02 DAV: 4 -0.671139974500E+03 0.35418E-04 -0.33826E-04 1472 0.421E-02 421 F= -.68068845E+03 E0= -.68068845E+03 d E =-.194183E-02 trial-energy change: -0.001942 1 .order -0.001700 -0.002897 -0.000503 step: 0.4523(harm= 0.4523) dis= 0.00493 next Energy= -680.688266 (dE=-0.175E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671139907515E+03 0.10240E-03 -0.41291E-02 1536 0.380E-01 0.788E-02 DAV: 2 -0.671139995699E+03 -0.88184E-04 -0.10850E-03 1728 0.586E-02 0.367E-02 DAV: 3 -0.671139989460E+03 0.62392E-05 -0.28618E-05 1120 0.136E-02 422 F= -.68068859E+03 E0= -.68068859E+03 d E =-.208137E-02 curvature: -1.35 expect dE=-0.637E-02 dE for cont linesearch -0.496E-04 ZBRENT: increasing intervall opt : 0.6093 next Energy= -680.688792 (dE=-0.228E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671139418741E+03 0.57696E-03 -0.16134E-01 1472 0.753E-01 0.145E-01 DAV: 2 -0.671139753459E+03 -0.33472E-03 -0.38604E-03 1664 0.111E-01 0.607E-02 DAV: 3 -0.671139732041E+03 0.21418E-04 -0.93408E-05 1216 0.213E-02 423 F= -.68068859E+03 E0= -.68068859E+03 d E =-.207261E-02 curvature: -5.38 expect dE=-0.484E-01 dE for cont linesearch -0.164E-03 trial: gam= 1.44884 g(F)= 0.899E-02 g(S)= 0.000E+00 ort =-0.119E-02 (trialstep = 0.190E+00) search vector abs. value= 0.102E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671139409691E+03 0.34377E-03 -0.52292E-01 1408 0.136E+00 0.201E-01 DAV: 2 -0.671140489002E+03 -0.10793E-02 -0.12185E-02 1632 0.198E-01 0.966E-02 DAV: 3 -0.671140444448E+03 0.44554E-04 -0.30520E-04 1856 0.352E-02 424 F= -.68068975E+03 E0= -.68068975E+03 d E =-.116729E-02 trial-energy change: -0.001167 1 .order -0.001116 -0.001378 -0.000853 step: 0.4976(harm= 0.4976) dis= 0.00851 next Energy= -680.690394 (dE=-0.181E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671137928808E+03 0.25602E-02 -0.13801E+00 1408 0.221E+00 0.330E-01 DAV: 2 -0.671140732584E+03 -0.28038E-02 -0.31949E-02 1664 0.322E-01 0.162E-01 DAV: 3 -0.671140606763E+03 0.12582E-03 -0.83255E-04 1856 0.581E-02 0.962E-02 DAV: 4 -0.671140567170E+03 0.39593E-04 -0.52155E-04 1536 0.508E-02 425 F= -.68069061E+03 E0= -.68069061E+03 d E =-.202545E-02 curvature: -3.51 expect dE=-0.369E-01 dE for cont linesearch -0.850E-04 trial: gam= 0.56227 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.158E-02 (trialstep = 0.251E+00) search vector abs. value= 0.411E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671141339984E+03 -0.73322E-03 -0.35325E-01 1472 0.113E+00 0.263E-01 DAV: 2 -0.671142168368E+03 -0.82838E-03 -0.10251E-02 1664 0.183E-01 0.119E-01 DAV: 3 -0.671142095928E+03 0.72440E-04 -0.35734E-04 1728 0.434E-02 426 F= -.68069247E+03 E0= -.68069247E+03 d E =-.185845E-02 trial-energy change: -0.001858 1 .order -0.001687 -0.002418 -0.000955 step: 0.4150(harm= 0.4150) dis= 0.00454 next Energy= -680.692609 (dE=-0.200E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671141891583E+03 0.27679E-03 -0.14721E-01 1472 0.728E-01 0.180E-01 DAV: 2 -0.671142185892E+03 -0.29431E-03 -0.38969E-03 1728 0.115E-01 0.859E-02 DAV: 3 -0.671142158148E+03 0.27744E-04 -0.14208E-04 1376 0.271E-02 427 F= -.68069275E+03 E0= -.68069275E+03 d E =-.213435E-02 curvature: -0.89 expect dE=-0.509E-02 dE for cont linesearch -0.306E-05 trial: gam= 0.64549 g(F)= 0.574E-02 g(S)= 0.000E+00 ort =-0.377E-03 (trialstep = 0.284E+00) search vector abs. value= 0.224E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671142677287E+03 -0.49139E-03 -0.27402E-01 1472 0.987E-01 0.236E-01 DAV: 2 -0.671143256871E+03 -0.57958E-03 -0.70279E-03 1664 0.148E-01 0.973E-02 DAV: 3 -0.671143218205E+03 0.38665E-04 -0.23829E-04 1760 0.321E-02 428 F= -.68069393E+03 E0= -.68069393E+03 d E =-.118913E-02 trial-energy change: -0.001189 1 .order -0.001162 -0.001561 -0.000764 step: 0.5563(harm= 0.5563) dis= 0.00451 next Energy= -680.694274 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671143084410E+03 0.17246E-03 -0.24989E-01 1472 0.942E-01 0.231E-01 DAV: 2 -0.671143571454E+03 -0.48704E-03 -0.62283E-03 1696 0.141E-01 0.960E-02 DAV: 3 -0.671143536469E+03 0.34986E-04 -0.23429E-04 1696 0.314E-02 429 F= -.68069437E+03 E0= -.68069437E+03 d E =-.162915E-02 curvature: -1.13 expect dE=-0.696E-02 dE for cont linesearch -0.493E-05 trial: gam= 0.84784 g(F)= 0.614E-02 g(S)= 0.000E+00 ort = 0.312E-03 (trialstep = 0.333E+00) search vector abs. value= 0.228E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671144261548E+03 -0.69009E-03 -0.35383E-01 1472 0.112E+00 0.205E-01 DAV: 2 -0.671144976391E+03 -0.71484E-03 -0.90715E-03 1664 0.172E-01 0.879E-02 DAV: 3 -0.671144925618E+03 0.50773E-04 -0.32139E-04 1696 0.375E-02 430 F= -.68069591E+03 E0= -.68069591E+03 d E =-.153930E-02 trial-energy change: -0.001539 1 .order -0.001475 -0.002132 -0.000817 step: 0.5396(harm= 0.5396) dis= 0.00403 next Energy= -680.696103 (dE=-0.173E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671144883076E+03 0.93315E-04 -0.13565E-01 1472 0.695E-01 0.135E-01 DAV: 2 -0.671145127933E+03 -0.24486E-03 -0.33414E-03 1728 0.106E-01 0.631E-02 DAV: 3 -0.671145102067E+03 0.25866E-04 -0.11682E-04 1312 0.240E-02 431 F= -.68069618E+03 E0= -.68069618E+03 d E =-.180628E-02 curvature: -0.96 expect dE=-0.429E-02 dE for cont linesearch -0.200E-05 trial: gam= 0.78953 g(F)= 0.447E-02 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.374E+00) search vector abs. value= 0.190E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671145691148E+03 -0.56321E-03 -0.39025E-01 1472 0.117E+00 0.238E-01 DAV: 2 -0.671146540185E+03 -0.84904E-03 -0.10114E-02 1664 0.181E-01 0.120E-01 DAV: 3 -0.671146482420E+03 0.57765E-04 -0.29686E-04 1792 0.362E-02 432 F= -.68069737E+03 E0= -.68069737E+03 d E =-.119021E-02 trial-energy change: -0.001190 1 .order -0.001148 -0.001737 -0.000559 step: 0.5518(harm= 0.5518) dis= 0.00373 next Energy= -680.697462 (dE=-0.128E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671146573199E+03 -0.33013E-04 -0.86006E-02 1536 0.550E-01 0.123E-01 DAV: 2 -0.671146724268E+03 -0.15107E-03 -0.20736E-03 1696 0.842E-02 0.656E-02 DAV: 3 -0.671146714315E+03 0.99538E-05 -0.79530E-05 1216 0.189E-02 433 F= -.68069751E+03 E0= -.68069751E+03 d E =-.133074E-02 curvature: -1.13 expect dE=-0.464E-02 dE for cont linesearch -0.144E-05 trial: gam= 0.85657 g(F)= 0.410E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.410E+00) search vector abs. value= 0.183E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671147307364E+03 -0.58310E-03 -0.45907E-01 1408 0.127E+00 0.221E-01 DAV: 2 -0.671148257724E+03 -0.95036E-03 -0.11177E-02 1664 0.189E-01 0.101E-01 DAV: 3 -0.671148199362E+03 0.58362E-04 -0.32475E-04 1728 0.380E-02 434 F= -.68069867E+03 E0= -.68069867E+03 d E =-.115997E-02 trial-energy change: -0.001160 1 .order -0.001089 -0.001736 -0.000442 step: 0.5496(harm= 0.5496) dis= 0.00365 next Energy= -680.698676 (dE=-0.116E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671148337604E+03 -0.79880E-04 -0.51940E-02 1600 0.426E-01 0.849E-02 DAV: 2 -0.671148417433E+03 -0.79829E-04 -0.11168E-03 1728 0.617E-02 0.418E-02 DAV: 3 -0.671148412552E+03 0.48803E-05 -0.49503E-05 1120 0.151E-02 435 F= -.68069877E+03 E0= -.68069877E+03 d E =-.126136E-02 curvature: -1.19 expect dE=-0.477E-02 dE for cont linesearch -0.115E-04 trial: gam= 0.82942 g(F)= 0.401E-02 g(S)= 0.000E+00 ort = 0.422E-03 (trialstep = 0.438E+00) search vector abs. value= 0.173E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671148110525E+03 0.30691E-03 -0.46890E-01 1408 0.128E+00 0.317E-01 DAV: 2 -0.671149163275E+03 -0.10528E-02 -0.12189E-02 1728 0.195E-01 0.120E-01 DAV: 3 -0.671149072484E+03 0.90792E-04 -0.30936E-04 1696 0.384E-02 436 F= -.68069988E+03 E0= -.68069988E+03 d E =-.110689E-02 trial-energy change: -0.001107 1 .order -0.001061 -0.001909 -0.000213 step: 0.4926(harm= 0.4926) dis= 0.00295 next Energy= -680.699847 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671149011610E+03 0.15167E-03 -0.67225E-03 1632 0.154E-01 0.493E-02 DAV: 2 -0.671149015191E+03 -0.35815E-05 -0.12250E-04 1376 0.229E-02 437 F= -.68069988E+03 E0= -.68069988E+03 d E =-.110548E-02 curvature: -0.98 expect dE=-0.307E-02 dE for cont linesearch -0.353E-06 trial: gam= 0.86937 g(F)= 0.314E-02 g(S)= 0.000E+00 ort = 0.790E-04 (trialstep = 0.449E+00) search vector abs. value= 0.164E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671148623971E+03 0.38764E-03 -0.43308E-01 1408 0.124E+00 0.215E-01 DAV: 2 -0.671149559112E+03 -0.93514E-03 -0.10700E-02 1664 0.185E-01 0.116E-01 DAV: 3 -0.671149498305E+03 0.60807E-04 -0.27542E-04 1728 0.353E-02 438 F= -.68070090E+03 E0= -.68070090E+03 d E =-.102348E-02 trial-energy change: -0.001023 1 .order -0.000956 -0.001439 -0.000474 step: 0.6686(harm= 0.6686) dis= 0.00399 next Energy= -680.700951 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671149199696E+03 0.35942E-03 -0.10114E-01 1472 0.597E-01 0.114E-01 DAV: 2 -0.671149373143E+03 -0.17345E-03 -0.22742E-03 1728 0.873E-02 0.650E-02 DAV: 3 -0.671149363559E+03 0.95836E-05 -0.75828E-05 1280 0.180E-02 439 F= -.68070103E+03 E0= -.68070103E+03 d E =-.115334E-02 curvature: -1.71 expect dE=-0.653E-02 dE for cont linesearch -0.195E-05 trial: gam= 1.13633 g(F)= 0.383E-02 g(S)= 0.000E+00 ort = 0.137E-03 (trialstep = 0.319E+00) search vector abs. value= 0.253E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671149714771E+03 -0.34163E-03 -0.34392E-01 1408 0.110E+00 0.201E-01 DAV: 2 -0.671150453307E+03 -0.73854E-03 -0.85290E-03 1664 0.166E-01 0.837E-02 DAV: 3 -0.671150410771E+03 0.42535E-04 -0.21723E-04 1568 0.309E-02 440 F= -.68070196E+03 E0= -.68070196E+03 d E =-.929314E-03 trial-energy change: -0.000929 1 .order -0.000897 -0.001271 -0.000524 step: 0.5424(harm= 0.5424) dis= 0.00426 next Energy= -680.702112 (dE=-0.108E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671150357348E+03 0.95959E-04 -0.16631E-01 1504 0.766E-01 0.146E-01 DAV: 2 -0.671150681962E+03 -0.32461E-03 -0.39431E-03 1632 0.114E-01 0.638E-02 DAV: 3 -0.671150662497E+03 0.19465E-04 -0.11170E-04 1280 0.224E-02 441 F= -.68070213E+03 E0= -.68070213E+03 d E =-.109747E-02 curvature: -1.72 expect dE=-0.693E-02 dE for cont linesearch -0.568E-06 trial: gam= 1.01974 g(F)= 0.403E-02 g(S)= 0.000E+00 ort = 0.913E-04 (trialstep = 0.301E+00) search vector abs. value= 0.305E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671151068703E+03 -0.38674E-03 -0.37085E-01 1408 0.114E+00 0.187E-01 DAV: 2 -0.671151830827E+03 -0.76212E-03 -0.88881E-03 1664 0.168E-01 0.925E-02 DAV: 3 -0.671151791188E+03 0.39639E-04 -0.24231E-04 1696 0.318E-02 442 F= -.68070312E+03 E0= -.68070312E+03 d E =-.989419E-03 trial-energy change: -0.000989 1 .order -0.000956 -0.001243 -0.000669 step: 0.6523(harm= 0.6523) dis= 0.00571 next Energy= -680.703474 (dE=-0.135E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671151464011E+03 0.36682E-03 -0.50084E-01 1408 0.132E+00 0.222E-01 DAV: 2 -0.671152446247E+03 -0.98224E-03 -0.11799E-02 1664 0.196E-01 0.112E-01 DAV: 3 -0.671152394525E+03 0.51722E-04 -0.35965E-04 1856 0.380E-02 443 F= -.68070356E+03 E0= -.68070356E+03 d E =-.142881E-02 curvature: -2.41 expect dE=-0.111E-01 dE for cont linesearch -0.763E-07 trial: gam= 1.05616 g(F)= 0.459E-02 g(S)= 0.000E+00 ort =-0.311E-04 (trialstep = 0.294E+00) search vector abs. value= 0.385E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671152528464E+03 -0.82217E-04 -0.41817E-01 1408 0.120E+00 0.224E-01 DAV: 2 -0.671153368873E+03 -0.84041E-03 -0.10117E-02 1664 0.181E-01 0.914E-02 DAV: 3 -0.671153328673E+03 0.40201E-04 -0.31710E-04 1728 0.355E-02 444 F= -.68070457E+03 E0= -.68070457E+03 d E =-.101463E-02 trial-energy change: -0.001015 1 .order -0.000958 -0.001340 -0.000576 step: 0.5155(harm= 0.5155) dis= 0.00508 next Energy= -680.704733 (dE=-0.117E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671153058625E+03 0.31025E-03 -0.23707E-01 1472 0.905E-01 0.174E-01 DAV: 2 -0.671153521672E+03 -0.46305E-03 -0.56625E-03 1664 0.136E-01 0.740E-02 DAV: 3 -0.671153494874E+03 0.26799E-04 -0.18014E-04 1472 0.275E-02 445 F= -.68070480E+03 E0= -.68070480E+03 d E =-.124016E-02 curvature: -2.18 expect dE=-0.106E-01 dE for cont linesearch -0.764E-09 trial: gam= 0.99723 g(F)= 0.487E-02 g(S)= 0.000E+00 ort = 0.368E-05 (trialstep = 0.302E+00) search vector abs. value= 0.432E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671153642986E+03 -0.12131E-03 -0.50081E-01 1408 0.131E+00 0.228E-01 DAV: 2 -0.671154680680E+03 -0.10377E-02 -0.12173E-02 1664 0.195E-01 0.111E-01 DAV: 3 -0.671154626272E+03 0.54408E-04 -0.35174E-04 1760 0.381E-02 446 F= -.68070586E+03 E0= -.68070586E+03 d E =-.106548E-02 trial-energy change: -0.001065 1 .order -0.001049 -0.001471 -0.000628 step: 0.5263(harm= 0.5263) dis= 0.00570 next Energy= -680.706081 (dE=-0.128E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671154478172E+03 0.20251E-03 -0.27466E-01 1472 0.968E-01 0.178E-01 DAV: 2 -0.671155000204E+03 -0.52203E-03 -0.64424E-03 1664 0.143E-01 0.887E-02 DAV: 3 -0.671154976333E+03 0.23871E-04 -0.22382E-04 1664 0.297E-02 447 F= -.68070616E+03 E0= -.68070616E+03 d E =-.136553E-02 curvature: -2.33 expect dE=-0.938E-02 dE for cont linesearch -0.261E-05 trial: gam= 0.70236 g(F)= 0.402E-02 g(S)= 0.000E+00 ort = 0.220E-03 (trialstep = 0.347E+00) search vector abs. value= 0.256E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671155501897E+03 -0.50169E-03 -0.42472E-01 1408 0.120E+00 0.241E-01 DAV: 2 -0.671156386586E+03 -0.88469E-03 -0.10310E-02 1664 0.179E-01 0.950E-02 DAV: 3 -0.671156334927E+03 0.51659E-04 -0.29344E-04 1792 0.345E-02 448 F= -.68070722E+03 E0= -.68070722E+03 d E =-.105688E-02 trial-energy change: -0.001057 1 .order -0.000953 -0.001448 -0.000457 step: 0.5064(harm= 0.5064) dis= 0.00429 next Energy= -680.707222 (dE=-0.106E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671156449782E+03 -0.63196E-04 -0.88291E-02 1536 0.548E-01 0.115E-01 DAV: 2 -0.671156608644E+03 -0.15886E-03 -0.19887E-03 1664 0.799E-02 0.488E-02 DAV: 3 -0.671156600708E+03 0.79354E-05 -0.69804E-05 1216 0.172E-02 449 F= -.68070735E+03 E0= -.68070735E+03 d E =-.118309E-02 curvature: -1.55 expect dE=-0.601E-02 dE for cont linesearch -0.108E-05 trial: gam= 0.97851 g(F)= 0.387E-02 g(S)= 0.000E+00 ort = 0.134E-03 (trialstep = 0.339E+00) search vector abs. value= 0.287E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671156957612E+03 -0.34897E-03 -0.45399E-01 1408 0.124E+00 0.218E-01 DAV: 2 -0.671157928949E+03 -0.97134E-03 -0.11037E-02 1632 0.184E-01 0.977E-02 DAV: 3 -0.671157876657E+03 0.52293E-04 -0.27980E-04 1664 0.340E-02 450 F= -.68070834E+03 E0= -.68070834E+03 d E =-.994390E-03 trial-energy change: -0.000994 1 .order -0.000951 -0.001353 -0.000548 step: 0.5687(harm= 0.5687) dis= 0.00505 next Energy= -680.708484 (dE=-0.114E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671157896396E+03 0.32553E-04 -0.20676E-01 1472 0.835E-01 0.154E-01 DAV: 2 -0.671158291783E+03 -0.39539E-03 -0.47678E-03 1664 0.123E-01 0.727E-02 DAV: 3 -0.671158271091E+03 0.20691E-04 -0.15022E-04 1568 0.244E-02 451 F= -.68070854E+03 E0= -.68070854E+03 d E =-.119748E-02 curvature: -2.04 expect dE=-0.878E-02 dE for cont linesearch -0.696E-07 trial: gam= 0.96020 g(F)= 0.430E-02 g(S)= 0.000E+00 ort =-0.313E-04 (trialstep = 0.359E+00) search vector abs. value= 0.307E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671158414869E+03 -0.12309E-03 -0.51160E-01 1408 0.131E+00 0.238E-01 DAV: 2 -0.671159511884E+03 -0.10970E-02 -0.12707E-02 1664 0.198E-01 0.110E-01 DAV: 3 -0.671159452233E+03 0.59651E-04 -0.35310E-04 1792 0.377E-02 452 F= -.68070961E+03 E0= -.68070961E+03 d E =-.106710E-02 trial-energy change: -0.001067 1 .order -0.000996 -0.001536 -0.000456 step: 0.5112(harm= 0.5112) dis= 0.00463 next Energy= -680.709637 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671159464673E+03 0.47211E-04 -0.89475E-02 1536 0.546E-01 0.108E-01 DAV: 2 -0.671159623502E+03 -0.15883E-03 -0.20502E-03 1696 0.814E-02 0.571E-02 DAV: 3 -0.671159614741E+03 0.87611E-05 -0.73370E-05 1344 0.175E-02 453 F= -.68070973E+03 E0= -.68070973E+03 d E =-.118145E-02 curvature: -1.84 expect dE=-0.705E-02 dE for cont linesearch -0.564E-05 trial: gam= 0.87590 g(F)= 0.384E-02 g(S)= 0.000E+00 ort = 0.307E-03 (trialstep = 0.390E+00) search vector abs. value= 0.279E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671159578081E+03 0.45421E-04 -0.55668E-01 1408 0.136E+00 0.273E-01 DAV: 2 -0.671160787078E+03 -0.12090E-02 -0.13732E-02 1664 0.203E-01 0.107E-01 DAV: 3 -0.671160717182E+03 0.69896E-04 -0.36899E-04 1696 0.392E-02 454 F= -.68071079E+03 E0= -.68071079E+03 d E =-.106877E-02 trial-energy change: -0.001069 1 .order -0.001027 -0.001602 -0.000453 step: 0.5433(harm= 0.5433) dis= 0.00468 next Energy= -680.710842 (dE=-0.112E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671160689686E+03 0.97393E-04 -0.83552E-02 1600 0.526E-01 0.115E-01 DAV: 2 -0.671160835048E+03 -0.14536E-03 -0.18630E-03 1664 0.767E-02 0.483E-02 DAV: 3 -0.671160830257E+03 0.47909E-05 -0.79472E-05 1344 0.171E-02 455 F= -.68071089E+03 E0= -.68071089E+03 d E =-.116871E-02 curvature: -1.85 expect dE=-0.812E-02 dE for cont linesearch -0.124E-05 trial: gam= 1.10700 g(F)= 0.440E-02 g(S)= 0.000E+00 ort = 0.137E-03 (trialstep = 0.302E+00) search vector abs. value= 0.389E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671160900235E+03 -0.65187E-04 -0.45937E-01 1408 0.123E+00 0.227E-01 DAV: 2 -0.671161889067E+03 -0.98883E-03 -0.11335E-02 1632 0.183E-01 0.972E-02 DAV: 3 -0.671161838296E+03 0.50771E-04 -0.30223E-04 1696 0.348E-02 456 F= -.68071197E+03 E0= -.68071197E+03 d E =-.107226E-02 trial-energy change: -0.001072 1 .order -0.001012 -0.001373 -0.000651 step: 0.5735(harm= 0.5735) dis= 0.00579 next Energy= -680.712200 (dE=-0.131E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671161417085E+03 0.47198E-03 -0.36909E-01 1408 0.110E+00 0.208E-01 DAV: 2 -0.671162154752E+03 -0.73767E-03 -0.88027E-03 1664 0.163E-01 0.927E-02 DAV: 3 -0.671162118922E+03 0.35830E-04 -0.26969E-04 1760 0.320E-02 457 F= -.68071231E+03 E0= -.68071231E+03 d E =-.141092E-02 curvature: -2.45 expect dE=-0.106E-01 dE for cont linesearch -0.220E-06 trial: gam= 0.94479 g(F)= 0.432E-02 g(S)= 0.000E+00 ort = 0.591E-04 (trialstep = 0.354E+00) search vector abs. value= 0.392E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671161680682E+03 0.47407E-03 -0.63760E-01 1408 0.144E+00 0.234E-01 DAV: 2 -0.671162998337E+03 -0.13177E-02 -0.15462E-02 1632 0.218E-01 0.113E-01 DAV: 3 -0.671162932900E+03 0.65437E-04 -0.44128E-04 1856 0.422E-02 458 F= -.68071336E+03 E0= -.68071336E+03 d E =-.105603E-02 trial-energy change: -0.001056 1 .order -0.000978 -0.001546 -0.000410 step: 0.4813(harm= 0.4813) dis= 0.00488 next Energy= -680.713357 (dE=-0.105E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671162801331E+03 0.19701E-03 -0.80811E-02 1536 0.512E-01 0.925E-02 DAV: 2 -0.671162933533E+03 -0.13220E-03 -0.17690E-03 1664 0.759E-02 0.497E-02 DAV: 3 -0.671162927406E+03 0.61268E-05 -0.71027E-05 1184 0.175E-02 459 F= -.68071344E+03 E0= -.68071344E+03 d E =-.113776E-02 curvature: -2.16 expect dE=-0.844E-02 dE for cont linesearch -0.348E-05 trial: gam= 0.82082 g(F)= 0.391E-02 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.379E+00) search vector abs. value= 0.307E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671162556584E+03 0.37695E-03 -0.58723E-01 1408 0.138E+00 0.272E-01 DAV: 2 -0.671163832726E+03 -0.12761E-02 -0.14531E-02 1664 0.209E-01 0.122E-01 DAV: 3 -0.671163763159E+03 0.69567E-04 -0.39468E-04 1856 0.393E-02 460 F= -.68071440E+03 E0= -.68071440E+03 d E =-.951890E-03 trial-energy change: -0.000952 1 .order -0.000900 -0.001562 -0.000237 step: 0.4472(harm= 0.4472) dis= 0.00392 next Energy= -680.714364 (dE=-0.921E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671163740652E+03 0.92074E-04 -0.17621E-02 1600 0.239E-01 0.595E-02 DAV: 2 -0.671163761581E+03 -0.20929E-04 -0.35226E-04 1696 0.354E-02 461 F= -.68071441E+03 E0= -.68071441E+03 d E =-.971143E-03 curvature: -1.67 expect dE=-0.488E-02 dE for cont linesearch -0.189E-05 trial: gam= 0.61914 g(F)= 0.293E-02 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.393E+00) search vector abs. value= 0.149E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671163877912E+03 -0.13726E-03 -0.30518E-01 1408 0.101E+00 0.216E-01 DAV: 2 -0.671164554089E+03 -0.67618E-03 -0.76528E-03 1664 0.153E-01 0.918E-02 DAV: 3 -0.671164509686E+03 0.44403E-04 -0.21331E-04 1568 0.309E-02 462 F= -.68071520E+03 E0= -.68071520E+03 d E =-.786863E-03 trial-energy change: -0.000787 1 .order -0.000741 -0.001195 -0.000287 step: 0.5171(harm= 0.5171) dis= 0.00311 next Energy= -680.715201 (dE=-0.786E-03) reached required accuracy - stopping structural energy minimisation