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 : 5 types and 138 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 0.482726074464E+04 0.48273E+04 -0.21658E+05 1280 0.148E+03 DAV: 2 0.239464959483E+03 -0.45878E+04 -0.44462E+04 1760 0.311E+02 DAV: 3 -0.669680654066E+03 -0.90915E+03 -0.90607E+03 1600 0.137E+02 DAV: 4 -0.698525119567E+03 -0.28844E+02 -0.28771E+02 1632 0.282E+01 DAV: 5 -0.699398514656E+03 -0.87340E+00 -0.87280E+00 1856 0.394E+00 0.461E+01 DAV: 6 -0.641643754801E+03 0.57755E+02 -0.23240E+02 1600 0.229E+01 0.189E+01 DAV: 7 -0.639743112251E+03 0.19006E+01 -0.95812E+00 1600 0.487E+00 0.124E+01 DAV: 8 -0.637820679838E+03 0.19224E+01 -0.26763E+00 1600 0.370E+00 0.214E+00 DAV: 9 -0.637536714223E+03 0.28397E+00 -0.71549E-01 1696 0.166E+00 0.125E+00 DAV: 10 -0.637396955972E+03 0.13976E+00 -0.16389E-01 1632 0.731E-01 0.733E-01 DAV: 11 -0.637318751703E+03 0.78204E-01 -0.28523E-02 1568 0.379E-01 0.539E-01 DAV: 12 -0.637177318862E+03 0.14143E+00 -0.12911E-01 1536 0.923E-01 0.341E-01 DAV: 13 -0.637180114892E+03 -0.27960E-02 -0.58227E-02 1536 0.356E-01 0.198E-01 DAV: 14 -0.637185521989E+03 -0.54071E-02 -0.59022E-03 1632 0.161E-01 0.127E-01 DAV: 15 -0.637193117083E+03 -0.75951E-02 -0.32462E-03 1536 0.123E-01 0.680E-02 DAV: 16 -0.637198766632E+03 -0.56495E-02 -0.15481E-03 1568 0.739E-02 0.485E-02 DAV: 17 -0.637201488869E+03 -0.27222E-02 -0.25957E-04 1344 0.311E-02 0.288E-02 DAV: 18 -0.637203874497E+03 -0.23856E-02 -0.23361E-04 1312 0.251E-02 0.198E-02 DAV: 19 -0.637204942488E+03 -0.10680E-02 -0.12527E-04 1088 0.187E-02 0.120E-02 DAV: 20 -0.637205551563E+03 -0.60908E-03 -0.47642E-05 992 0.107E-02 0.891E-03 DAV: 21 -0.637206097390E+03 -0.54583E-03 -0.25896E-05 992 0.869E-03 0.477E-03 DAV: 22 -0.637206463622E+03 -0.36623E-03 -0.14948E-05 992 0.549E-03 0.376E-03 DAV: 23 -0.637206689611E+03 -0.22599E-03 -0.73155E-06 1024 0.404E-03 0.231E-03 DAV: 24 -0.637206860781E+03 -0.17117E-03 -0.57336E-06 1024 0.301E-03 0.208E-03 DAV: 25 -0.637206949282E+03 -0.88501E-04 -0.31793E-06 992 0.244E-03 1 F= -.64441771E+03 E0= -.64441771E+03 d E =-.644418E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.207E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.207E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.635687517974E+03 0.15193E+01 -0.29670E+02 1312 0.299E+01 0.451E+00 DAV: 2 -0.636187495475E+03 -0.49998E+00 -0.87440E+00 1472 0.512E+00 0.270E+00 DAV: 3 -0.636074949568E+03 0.11255E+00 -0.37137E-01 1664 0.109E+00 0.158E+00 DAV: 4 -0.636023728285E+03 0.51221E-01 -0.92938E-02 1504 0.581E-01 0.743E-01 DAV: 5 -0.636005203951E+03 0.18524E-01 -0.40138E-02 1504 0.423E-01 0.238E-01 DAV: 6 -0.636001829819E+03 0.33741E-02 -0.17446E-02 1472 0.268E-01 0.157E-01 DAV: 7 -0.636000420094E+03 0.14097E-02 -0.21757E-03 1568 0.931E-02 0.827E-02 DAV: 8 -0.635999755912E+03 0.66418E-03 -0.15372E-03 1472 0.960E-02 0.460E-02 DAV: 9 -0.636000043941E+03 -0.28803E-03 -0.10862E-03 1440 0.648E-02 0.455E-02 DAV: 10 -0.636000710942E+03 -0.66700E-03 -0.54136E-04 1344 0.587E-02 0.213E-02 DAV: 11 -0.636001183314E+03 -0.47237E-03 -0.29461E-04 1280 0.328E-02 0.126E-02 DAV: 12 -0.636001364796E+03 -0.18148E-03 -0.33692E-05 1024 0.111E-02 0.762E-03 DAV: 13 -0.636001501725E+03 -0.13693E-03 -0.11345E-05 1024 0.561E-03 0.505E-03 DAV: 14 -0.636001685589E+03 -0.18386E-03 -0.12561E-05 992 0.516E-03 0.238E-03 DAV: 15 -0.636001765973E+03 -0.80384E-04 -0.68949E-06 1024 0.359E-03 2 F= -.64320608E+03 E0= -.64320608E+03 d E =0.121164E+01 trial-energy change: 1.211637 1 .order 1.363391 -2.068747 4.795528 step: 0.3307(harm= 0.3014) dis= 0.02379 next Energy= -644.765313 (dE=-0.348E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.637440273426E+03 -0.14386E+01 -0.13321E+02 1312 0.200E+01 0.338E+00 DAV: 2 -0.637635495007E+03 -0.19522E+00 -0.42333E+00 1568 0.353E+00 0.170E+00 DAV: 3 -0.637589690026E+03 0.45805E-01 -0.12984E-01 1536 0.683E-01 0.108E+00 DAV: 4 -0.637561846133E+03 0.27844E-01 -0.71578E-02 1504 0.490E-01 0.375E-01 DAV: 5 -0.637557310392E+03 0.45357E-02 -0.17157E-02 1504 0.260E-01 0.175E-01 DAV: 6 -0.637555520936E+03 0.17895E-02 -0.44021E-03 1504 0.125E-01 0.896E-02 DAV: 7 -0.637553879236E+03 0.16417E-02 -0.89971E-04 1472 0.716E-02 0.436E-02 DAV: 8 -0.637553105002E+03 0.77423E-03 -0.86580E-04 1600 0.685E-02 0.415E-02 DAV: 9 -0.637553044773E+03 0.60229E-04 -0.60467E-04 1312 0.566E-02 3 F= -.64476186E+03 E0= -.64476186E+03 d E =-.344148E+00 curvature: -0.15 expect dE=-0.131E+00 dE for cont linesearch -0.166E-04 trial: gam= 0.42670 g(F)= 0.868E+00 g(S)= 0.000E+00 ort =-0.151E-01 (trialstep = 0.866E+00) search vector abs. value= 0.123E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.637870047716E+03 -0.31694E+00 -0.77387E+01 1280 0.153E+01 0.235E+00 DAV: 2 -0.638076146507E+03 -0.20610E+00 -0.25161E+00 1440 0.275E+00 0.127E+00 DAV: 3 -0.638059979799E+03 0.16167E-01 -0.53654E-02 1664 0.417E-01 0.871E-01 DAV: 4 -0.638040442270E+03 0.19538E-01 -0.46442E-02 1440 0.415E-01 0.371E-01 DAV: 5 -0.638038660821E+03 0.17814E-02 -0.11321E-02 1568 0.189E-01 0.142E-01 DAV: 6 -0.638036454991E+03 0.22058E-02 -0.14783E-03 1792 0.933E-02 0.798E-02 DAV: 7 -0.638035264941E+03 0.11900E-02 -0.89831E-04 1408 0.763E-02 0.429E-02 DAV: 8 -0.638034829732E+03 0.43521E-03 -0.67666E-04 1440 0.670E-02 0.461E-02 DAV: 9 -0.638034933318E+03 -0.10359E-03 -0.54276E-04 1440 0.585E-02 0.272E-02 DAV: 10 -0.638035231465E+03 -0.29815E-03 -0.30417E-04 1312 0.343E-02 0.116E-02 DAV: 11 -0.638035353554E+03 -0.12209E-03 -0.30334E-05 1024 0.103E-02 0.775E-03 DAV: 12 -0.638035485210E+03 -0.13166E-03 -0.12941E-05 960 0.652E-03 0.397E-03 DAV: 13 -0.638035564909E+03 -0.79699E-04 -0.72866E-06 1024 0.435E-03 4 F= -.64523620E+03 E0= -.64523620E+03 d E =-.474333E+00 trial-energy change: -0.474333 1 .order -0.474279 -0.745917 -0.202641 step: 1.1892(harm= 1.1892) dis= 0.09670 next Energy= -645.273933 (dE=-0.512E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638055556883E+03 -0.20072E-01 -0.10798E+01 1280 0.571E+00 0.856E-01 DAV: 2 -0.638083690129E+03 -0.28133E-01 -0.34345E-01 1472 0.102E+00 0.457E-01 DAV: 3 -0.638081430787E+03 0.22593E-02 -0.72156E-03 1632 0.154E-01 0.316E-01 DAV: 4 -0.638078768066E+03 0.26627E-02 -0.64596E-03 1440 0.158E-01 0.135E-01 DAV: 5 -0.638078551451E+03 0.21662E-03 -0.16702E-03 1568 0.747E-02 0.526E-02 DAV: 6 -0.638078276154E+03 0.27530E-03 -0.19799E-04 1280 0.375E-02 0.285E-02 DAV: 7 -0.638078150896E+03 0.12526E-03 -0.14058E-04 1088 0.322E-02 0.151E-02 DAV: 8 -0.638078149374E+03 0.15218E-05 -0.13450E-04 1152 0.305E-02 5 F= -.64527368E+03 E0= -.64527368E+03 d E =-.511822E+00 curvature: -0.85 expect dE=-0.119E+01 dE for cont linesearch -0.186E-04 trial: gam= 1.59968 g(F)= 0.140E+01 g(S)= 0.000E+00 ort = 0.519E-02 (trialstep = 0.251E+00) search vector abs. value= 0.457E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638276446820E+03 -0.19830E+00 -0.29971E+01 1280 0.978E+00 0.144E+00 DAV: 2 -0.638350647174E+03 -0.74200E-01 -0.94228E-01 1472 0.172E+00 0.767E-01 DAV: 3 -0.638345134749E+03 0.55124E-02 -0.22434E-02 1696 0.276E-01 0.524E-01 DAV: 4 -0.638339977685E+03 0.51571E-02 -0.11393E-02 1472 0.215E-01 0.243E-01 DAV: 5 -0.638339333915E+03 0.64377E-03 -0.43449E-03 1568 0.124E-01 0.870E-02 DAV: 6 -0.638339013300E+03 0.32062E-03 -0.73899E-04 1568 0.572E-02 0.445E-02 DAV: 7 -0.638338924019E+03 0.89280E-04 -0.14424E-04 1088 0.347E-02 6 F= -.64552514E+03 E0= -.64552514E+03 d E =-.251457E+00 trial-energy change: -0.251457 1 .order -0.253592 -0.354212 -0.152972 step: 0.4668(harm= 0.4412) dis= 0.05722 next Energy= -645.589729 (dE=-0.316E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638356681714E+03 -0.17668E-01 -0.22377E+01 1280 0.847E+00 0.124E+00 DAV: 2 -0.638411566290E+03 -0.54885E-01 -0.70377E-01 1440 0.149E+00 0.667E-01 DAV: 3 -0.638407319498E+03 0.42468E-02 -0.16617E-02 1728 0.240E-01 0.458E-01 DAV: 4 -0.638403215503E+03 0.41040E-02 -0.86940E-03 1472 0.193E-01 0.213E-01 DAV: 5 -0.638402698554E+03 0.51695E-03 -0.35739E-03 1536 0.116E-01 0.772E-02 DAV: 6 -0.638402479930E+03 0.21862E-03 -0.64195E-04 1504 0.538E-02 0.400E-02 DAV: 7 -0.638402443056E+03 0.36874E-04 -0.12571E-04 1056 0.352E-02 7 F= -.64557826E+03 E0= -.64557826E+03 d E =-.304576E+00 curvature: -0.70 expect dE=-0.327E+00 dE for cont linesearch -0.133E-02 trial: gam= 0.39839 g(F)= 0.466E+00 g(S)= 0.000E+00 ort =-0.930E-01 (trialstep = 0.294E+00) search vector abs. value= 0.112E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638491851133E+03 -0.89371E-01 -0.11894E+01 1280 0.607E+00 0.879E-01 DAV: 2 -0.638524309488E+03 -0.32458E-01 -0.37834E-01 1408 0.105E+00 0.471E-01 DAV: 3 -0.638522640553E+03 0.16689E-02 -0.75556E-03 1664 0.153E-01 0.328E-01 DAV: 4 -0.638521002554E+03 0.16380E-02 -0.59402E-03 1440 0.154E-01 0.137E-01 DAV: 5 -0.638521094972E+03 -0.92419E-04 -0.15867E-03 1504 0.683E-02 0.544E-02 DAV: 6 -0.638521088476E+03 0.64964E-05 -0.12926E-04 1088 0.265E-02 8 F= -.64568647E+03 E0= -.64568647E+03 d E =-.108210E+00 trial-energy change: -0.108210 1 .order -0.109152 -0.126067 -0.092237 step: 1.0952(harm= 1.0952) dis= 0.08177 next Energy= -645.813155 (dE=-0.235E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638463375255E+03 0.57720E-01 -0.88729E+01 1280 0.166E+01 0.245E+00 DAV: 2 -0.638709598345E+03 -0.24622E+00 -0.28529E+00 1408 0.286E+00 0.134E+00 DAV: 3 -0.638697143434E+03 0.12455E-01 -0.57859E-02 1728 0.418E-01 0.928E-01 DAV: 4 -0.638684082853E+03 0.13061E-01 -0.42032E-02 1472 0.411E-01 0.378E-01 DAV: 5 -0.638684224706E+03 -0.14185E-03 -0.10995E-02 1600 0.179E-01 0.144E-01 DAV: 6 -0.638683704249E+03 0.52046E-03 -0.96350E-04 1728 0.692E-02 0.814E-02 DAV: 7 -0.638683522045E+03 0.18220E-03 -0.49643E-04 1408 0.544E-02 0.333E-02 DAV: 8 -0.638683602100E+03 -0.80055E-04 -0.26397E-04 1312 0.540E-02 9 F= -.64581640E+03 E0= -.64581640E+03 d E =-.238146E+00 curvature: -1.43 expect dE=-0.105E+01 dE for cont linesearch -0.439E-03 trial: gam= 1.37800 g(F)= 0.738E+00 g(S)= 0.000E+00 ort = 0.185E-01 (trialstep = 0.174E+00) search vector abs. value= 0.291E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638782012302E+03 -0.98490E-01 -0.93972E+00 1344 0.547E+00 0.800E-01 DAV: 2 -0.638808036043E+03 -0.26024E-01 -0.30458E-01 1440 0.953E-01 0.448E-01 DAV: 3 -0.638806685779E+03 0.13503E-02 -0.64970E-03 1696 0.143E-01 0.311E-01 DAV: 4 -0.638805542945E+03 0.11428E-02 -0.46138E-03 1472 0.137E-01 0.127E-01 DAV: 5 -0.638805651933E+03 -0.10899E-03 -0.11722E-03 1504 0.612E-02 0.462E-02 DAV: 6 -0.638805702890E+03 -0.50957E-04 -0.12470E-04 1184 0.276E-02 10 F= -.64592522E+03 E0= -.64592522E+03 d E =-.108818E+00 trial-energy change: -0.108818 1 .order -0.108836 -0.133130 -0.084541 step: 0.4777(harm= 0.4777) dis= 0.05749 next Energy= -645.998789 (dE=-0.182E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638832991786E+03 -0.27340E-01 -0.28561E+01 1280 0.953E+00 0.144E+00 DAV: 2 -0.638912319404E+03 -0.79328E-01 -0.93458E-01 1408 0.168E+00 0.781E-01 DAV: 3 -0.638908111043E+03 0.42084E-02 -0.20099E-02 1728 0.252E-01 0.540E-01 DAV: 4 -0.638904354256E+03 0.37568E-02 -0.13747E-02 1472 0.234E-01 0.216E-01 DAV: 5 -0.638904485475E+03 -0.13122E-03 -0.33355E-03 1536 0.102E-01 0.794E-02 DAV: 6 -0.638904439440E+03 0.46035E-04 -0.35533E-04 1440 0.440E-02 11 F= -.64600019E+03 E0= -.64600019E+03 d E =-.183789E+00 curvature: -0.91 expect dE=-0.190E+00 dE for cont linesearch -0.100E-03 trial: gam= 0.34092 g(F)= 0.208E+00 g(S)= 0.000E+00 ort = 0.179E-01 (trialstep = 0.235E+00) search vector abs. value= 0.559E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638941443860E+03 -0.36958E-01 -0.28982E+00 1376 0.293E+00 0.436E-01 DAV: 2 -0.638949528873E+03 -0.80850E-02 -0.94898E-02 1408 0.530E-01 0.242E-01 DAV: 3 -0.638949164629E+03 0.36424E-03 -0.20579E-03 1664 0.808E-02 0.169E-01 DAV: 4 -0.638948936199E+03 0.22843E-03 -0.13975E-03 1408 0.777E-02 0.659E-02 DAV: 5 -0.638949022523E+03 -0.86324E-04 -0.38880E-04 1504 0.371E-02 12 F= -.64604012E+03 E0= -.64604012E+03 d E =-.399291E-01 trial-energy change: -0.039929 1 .order -0.040116 -0.050376 -0.029856 step: 0.5769(harm= 0.5769) dis= 0.03038 next Energy= -646.062029 (dE=-0.618E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638961985529E+03 -0.13049E-01 -0.61152E+00 1280 0.426E+00 0.639E-01 DAV: 2 -0.638978981164E+03 -0.16996E-01 -0.20014E-01 1408 0.771E-01 0.347E-01 DAV: 3 -0.638978189065E+03 0.79210E-03 -0.43511E-03 1664 0.116E-01 0.240E-01 DAV: 4 -0.638977623495E+03 0.56557E-03 -0.27758E-03 1408 0.106E-01 0.915E-02 DAV: 5 -0.638977715357E+03 -0.91862E-04 -0.68196E-04 1504 0.487E-02 13 F= -.64606209E+03 E0= -.64606209E+03 d E =-.618959E-01 curvature: -0.75 expect dE=-0.189E+00 dE for cont linesearch -0.996E-05 trial: gam= 1.20474 g(F)= 0.251E+00 g(S)= 0.000E+00 ort = 0.272E-02 (trialstep = 0.159E+00) search vector abs. value= 0.107E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639010313984E+03 -0.32690E-01 -0.22932E+00 1280 0.261E+00 0.366E-01 DAV: 2 -0.639016302371E+03 -0.59884E-02 -0.67521E-02 1408 0.444E-01 0.196E-01 DAV: 3 -0.639016138719E+03 0.16365E-03 -0.13338E-03 1664 0.636E-02 0.136E-01 DAV: 4 -0.639016104223E+03 0.34495E-04 -0.97467E-04 1408 0.612E-02 14 F= -.64609818E+03 E0= -.64609818E+03 d E =-.360923E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.036092 1 .order -0.035966 -0.040364 -0.031568 step: 0.6345(harm= 0.7279) dis= 0.04597 next Energy= -646.154703 (dE=-0.926E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639029516442E+03 -0.13378E-01 -0.20644E+01 1280 0.783E+00 0.108E+00 DAV: 2 -0.639081937800E+03 -0.52421E-01 -0.59552E-01 1408 0.132E+00 0.599E-01 DAV: 3 -0.639079923543E+03 0.20143E-02 -0.11888E-02 1696 0.187E-01 0.418E-01 DAV: 4 -0.639078413347E+03 0.15102E-02 -0.88997E-03 1408 0.180E-01 0.143E-01 DAV: 5 -0.639078660524E+03 -0.24718E-03 -0.18629E-03 1472 0.792E-02 0.680E-02 DAV: 6 -0.639078773351E+03 -0.11283E-03 -0.27862E-04 1344 0.344E-02 0.375E-02 DAV: 7 -0.639078871653E+03 -0.98302E-04 -0.55319E-05 1024 0.158E-02 15 F= -.64615445E+03 E0= -.64615445E+03 d E =-.923632E-01 curvature: -1.49 expect dE=-0.223E+00 dE for cont linesearch -0.192E-02 ZBRENT: extrapolating opt : 0.7435 next Energy= -646.156476 (dE=-0.944E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639079710560E+03 -0.93721E-03 -0.10905E+00 1280 0.179E+00 0.242E-01 DAV: 2 -0.639082553035E+03 -0.28425E-02 -0.31224E-02 1408 0.304E-01 0.138E-01 DAV: 3 -0.639082481607E+03 0.71428E-04 -0.60357E-04 1568 0.426E-02 16 F= -.64615667E+03 E0= -.64615667E+03 d E =-.945766E-01 curvature: -1.57 expect dE=-0.306E+00 dE for cont linesearch -0.975E-05 trial: gam= 0.73309 g(F)= 0.195E+00 g(S)= 0.000E+00 ort = 0.258E-02 (trialstep = 0.276E+00) search vector abs. value= 0.773E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639110726306E+03 -0.28173E-01 -0.58662E+00 1280 0.422E+00 0.526E-01 DAV: 2 -0.639123320606E+03 -0.12594E-01 -0.14485E-01 1408 0.665E-01 0.306E-01 DAV: 3 -0.639122724098E+03 0.59651E-03 -0.28119E-03 1664 0.960E-02 0.210E-01 DAV: 4 -0.639122375909E+03 0.34819E-03 -0.18063E-03 1408 0.845E-02 0.723E-02 DAV: 5 -0.639122506384E+03 -0.13047E-03 -0.53702E-04 1472 0.403E-02 0.333E-02 DAV: 6 -0.639122567886E+03 -0.61502E-04 -0.38736E-05 960 0.131E-02 17 F= -.64619696E+03 E0= -.64619696E+03 d E =-.402905E-01 trial-energy change: -0.040291 1 .order -0.040234 -0.054225 -0.026242 step: 0.5341(harm= 0.5341) dis= 0.03157 next Energy= -646.209204 (dE=-0.525E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639124252560E+03 -0.17462E-02 -0.52037E+00 1280 0.396E+00 0.498E-01 DAV: 2 -0.639135726912E+03 -0.11474E-01 -0.13049E-01 1408 0.629E-01 0.284E-01 DAV: 3 -0.639135180652E+03 0.54626E-03 -0.24953E-03 1664 0.899E-02 0.195E-01 DAV: 4 -0.639134843991E+03 0.33666E-03 -0.15952E-03 1408 0.793E-02 0.681E-02 DAV: 5 -0.639134957428E+03 -0.11344E-03 -0.46802E-04 1472 0.373E-02 0.306E-02 DAV: 6 -0.639135014211E+03 -0.56783E-04 -0.29696E-05 960 0.116E-02 18 F= -.64620971E+03 E0= -.64620971E+03 d E =-.530459E-01 curvature: -1.05 expect dE=-0.196E+00 dE for cont linesearch -0.173E-04 trial: gam= 0.96467 g(F)= 0.187E+00 g(S)= 0.000E+00 ort = 0.357E-02 (trialstep = 0.277E+00) search vector abs. value= 0.913E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639162157528E+03 -0.27200E-01 -0.75164E+00 1280 0.455E+00 0.600E-01 DAV: 2 -0.639178082908E+03 -0.15925E-01 -0.17911E-01 1408 0.708E-01 0.317E-01 DAV: 3 -0.639177382292E+03 0.70062E-03 -0.31661E-03 1696 0.975E-02 0.220E-01 DAV: 4 -0.639176868948E+03 0.51334E-03 -0.21929E-03 1408 0.893E-02 0.773E-02 DAV: 5 -0.639176986266E+03 -0.11732E-03 -0.61333E-04 1472 0.404E-02 0.368E-02 DAV: 6 -0.639177052276E+03 -0.66010E-04 -0.48161E-05 960 0.146E-02 19 F= -.64625649E+03 E0= -.64625649E+03 d E =-.467735E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.046773 1 .order -0.046860 -0.052772 -0.040948 step: 1.1081(harm= 1.2364) dis= 0.06881 next Energy= -646.327476 (dE=-0.118E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639089686013E+03 0.87300E-01 -0.67732E+01 1280 0.137E+01 0.186E+00 DAV: 2 -0.639236265618E+03 -0.14658E+00 -0.16767E+00 1440 0.216E+00 0.969E-01 DAV: 3 -0.639229322368E+03 0.69433E-02 -0.29682E-02 1696 0.297E-01 0.672E-01 DAV: 4 -0.639223959119E+03 0.53632E-02 -0.21043E-02 1408 0.275E-01 0.233E-01 DAV: 5 -0.639224538467E+03 -0.57935E-03 -0.53580E-03 1472 0.120E-01 0.114E-01 DAV: 6 -0.639224717058E+03 -0.17859E-03 -0.51572E-04 1408 0.429E-02 0.617E-02 DAV: 7 -0.639225034704E+03 -0.31765E-03 -0.14122E-04 1248 0.227E-02 0.247E-02 DAV: 8 -0.639225389494E+03 -0.35479E-03 -0.85118E-05 1120 0.183E-02 0.124E-02 DAV: 9 -0.639225661989E+03 -0.27249E-03 -0.45289E-05 1088 0.124E-02 0.111E-02 DAV: 10 -0.639225888833E+03 -0.22684E-03 -0.30893E-05 1120 0.962E-03 0.562E-03 DAV: 11 -0.639226053346E+03 -0.16451E-03 -0.29556E-05 1120 0.865E-03 0.417E-03 DAV: 12 -0.639226102464E+03 -0.49118E-04 -0.96117E-06 1024 0.497E-03 20 F= -.64632034E+03 E0= -.64632034E+03 d E =-.110631E+00 curvature: -2.91 expect dE=-0.108E+01 dE for cont linesearch -0.359E-05 trial: gam= 2.00260 g(F)= 0.372E+00 g(S)= 0.000E+00 ort =-0.106E-02 (trialstep = 0.100E+00) search vector abs. value= 0.403E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639246481522E+03 -0.20428E-01 -0.45525E+00 1280 0.345E+00 0.469E-01 DAV: 2 -0.639255973614E+03 -0.94921E-02 -0.10574E-01 1408 0.530E-01 0.245E-01 DAV: 3 -0.639255532009E+03 0.44160E-03 -0.18528E-03 1664 0.734E-02 0.168E-01 DAV: 4 -0.639255198959E+03 0.33305E-03 -0.11831E-03 1440 0.631E-02 0.608E-02 DAV: 5 -0.639255243237E+03 -0.44278E-04 -0.33861E-04 1344 0.292E-02 21 F= -.64635478E+03 E0= -.64635478E+03 d E =-.344326E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.034433 1 .order -0.034597 -0.037192 -0.032002 step: 0.4017(harm= 0.7196) dis= 0.05135 next Energy= -646.453587 (dE=-0.133E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639233971123E+03 0.21228E-01 -0.41007E+01 1280 0.104E+01 0.143E+00 DAV: 2 -0.639320499951E+03 -0.86529E-01 -0.97361E-01 1376 0.161E+00 0.744E-01 DAV: 3 -0.639316390847E+03 0.41091E-02 -0.17259E-02 1728 0.224E-01 0.510E-01 DAV: 4 -0.639313228670E+03 0.31622E-02 -0.11543E-02 1440 0.197E-01 0.182E-01 DAV: 5 -0.639313633957E+03 -0.40529E-03 -0.30918E-03 1440 0.880E-02 0.816E-02 DAV: 6 -0.639313818893E+03 -0.18494E-03 -0.24195E-04 1440 0.282E-02 0.445E-02 DAV: 7 -0.639314082283E+03 -0.26339E-03 -0.79955E-05 1088 0.170E-02 0.161E-02 DAV: 8 -0.639314332129E+03 -0.24985E-03 -0.54883E-05 1120 0.133E-02 0.101E-02 DAV: 9 -0.639314444042E+03 -0.11191E-03 -0.11457E-05 1088 0.657E-03 0.802E-03 DAV: 10 -0.639314677831E+03 -0.23379E-03 -0.35547E-05 1088 0.834E-03 0.458E-03 DAV: 11 -0.639314775925E+03 -0.98094E-04 -0.14779E-05 1056 0.536E-03 22 F= -.64643041E+03 E0= -.64643041E+03 d E =-.110070E+00 curvature: -2.88 expect dE=-0.832E+00 dE for cont linesearch -0.218E-01 ZBRENT: increasing intervall opt : 1.0043 next Energy= -646.448740 (dE=-0.128E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.638922657646E+03 0.39202E+00 -0.16427E+02 1280 0.207E+01 0.299E+00 DAV: 2 -0.639287882003E+03 -0.36522E+00 -0.42177E+00 1504 0.331E+00 0.154E+00 DAV: 3 -0.639269826274E+03 0.18056E-01 -0.77334E-02 1792 0.476E-01 0.106E+00 DAV: 4 -0.639256632379E+03 0.13194E-01 -0.50433E-02 1408 0.404E-01 0.380E-01 DAV: 5 -0.639257620535E+03 -0.98816E-03 -0.12321E-02 1472 0.177E-01 0.170E-01 DAV: 6 -0.639257875995E+03 -0.25546E-03 -0.10889E-03 1632 0.574E-02 0.956E-02 DAV: 7 -0.639258380220E+03 -0.50422E-03 -0.31467E-04 1280 0.325E-02 0.370E-02 DAV: 8 -0.639258935317E+03 -0.55510E-03 -0.17118E-04 1344 0.242E-02 0.182E-02 DAV: 9 -0.639259343961E+03 -0.40864E-03 -0.71401E-05 1120 0.150E-02 0.158E-02 DAV: 10 -0.639259678121E+03 -0.33416E-03 -0.45134E-05 1120 0.108E-02 0.864E-03 DAV: 11 -0.639259991320E+03 -0.31320E-03 -0.62089E-05 1120 0.109E-02 0.597E-03 DAV: 12 -0.639260069845E+03 -0.78525E-04 -0.15321E-05 1056 0.580E-03 23 F= -.64640867E+03 E0= -.64640867E+03 d E =-.883249E-01 curvature: -2.43 expect dE=-0.279E+01 dE for cont linesearch -0.512E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6273 next Energy= -646.450102 (dE=-0.130E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639201386509E+03 0.58605E-01 -0.64308E+01 1280 0.130E+01 0.177E+00 DAV: 2 -0.639337475639E+03 -0.13609E+00 -0.15442E+00 1408 0.202E+00 0.943E-01 DAV: 3 -0.639330477807E+03 0.69978E-02 -0.29580E-02 1824 0.298E-01 0.627E-01 DAV: 4 -0.639325424362E+03 0.50534E-02 -0.13406E-02 1472 0.214E-01 0.257E-01 DAV: 5 -0.639325493634E+03 -0.69272E-04 -0.46927E-03 1504 0.112E-01 0.886E-02 DAV: 6 -0.639325521258E+03 -0.27623E-04 -0.34673E-04 1440 0.327E-02 24 F= -.64645341E+03 E0= -.64645341E+03 d E =-.133065E+00 curvature: -0.93 expect dE=-0.406E+00 dE for cont linesearch -0.171E-03 trial: gam= 0.67128 g(F)= 0.435E+00 g(S)= 0.000E+00 ort = 0.272E-01 (trialstep = 0.206E+00) search vector abs. value= 0.229E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639373612511E+03 -0.48119E-01 -0.10932E+01 1280 0.542E+00 0.732E-01 DAV: 2 -0.639395953582E+03 -0.22341E-01 -0.25261E-01 1440 0.844E-01 0.393E-01 DAV: 3 -0.639394807231E+03 0.11464E-02 -0.47523E-03 1792 0.124E-01 0.265E-01 DAV: 4 -0.639394097824E+03 0.70941E-03 -0.27223E-03 1440 0.977E-02 0.977E-02 DAV: 5 -0.639394193776E+03 -0.95952E-04 -0.86172E-04 1472 0.484E-02 25 F= -.64653160E+03 E0= -.64653160E+03 d E =-.781948E-01 trial-energy change: -0.078195 1 .order -0.076671 -0.093348 -0.059994 step: 0.4393(harm= 0.5760) dis= 0.03898 next Energy= -646.567865 (dE=-0.114E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639406966528E+03 -0.12869E-01 -0.14083E+01 1280 0.615E+00 0.847E-01 DAV: 2 -0.639435484101E+03 -0.28518E-01 -0.32810E-01 1472 0.961E-01 0.441E-01 DAV: 3 -0.639433766976E+03 0.17171E-02 -0.61459E-03 1760 0.142E-01 0.299E-01 DAV: 4 -0.639432501171E+03 0.12658E-02 -0.36023E-03 1440 0.113E-01 0.110E-01 DAV: 5 -0.639432626908E+03 -0.12574E-03 -0.11402E-03 1472 0.577E-02 0.464E-02 DAV: 6 -0.639432754259E+03 -0.12735E-03 -0.10155E-04 1088 0.227E-02 0.265E-02 DAV: 7 -0.639432919430E+03 -0.16517E-03 -0.49105E-05 1056 0.135E-02 0.969E-03 DAV: 8 -0.639433048931E+03 -0.12950E-03 -0.21363E-05 1056 0.886E-03 0.587E-03 DAV: 9 -0.639433170202E+03 -0.12127E-03 -0.12864E-05 1056 0.664E-03 0.552E-03 DAV: 10 -0.639433318048E+03 -0.14785E-03 -0.20212E-05 1088 0.768E-03 0.317E-03 DAV: 11 -0.639433396372E+03 -0.78324E-04 -0.11295E-05 1056 0.536E-03 26 F= -.64658165E+03 E0= -.64658165E+03 d E =-.128238E+00 curvature: -1.25 expect dE=-0.280E+00 dE for cont linesearch -0.993E-02 ZBRENT: increasing intervall opt : 0.9064 next Energy= -646.571181 (dE=-0.118E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639305439376E+03 0.12788E+00 -0.55983E+01 1280 0.123E+01 0.166E+00 DAV: 2 -0.639421120876E+03 -0.11568E+00 -0.13081E+00 1440 0.191E+00 0.894E-01 DAV: 3 -0.639414191251E+03 0.69296E-02 -0.24278E-02 1760 0.281E-01 0.604E-01 DAV: 4 -0.639409002167E+03 0.51891E-02 -0.15696E-02 1440 0.236E-01 0.220E-01 DAV: 5 -0.639409316293E+03 -0.31413E-03 -0.44052E-03 1472 0.111E-01 0.911E-02 DAV: 6 -0.639409524184E+03 -0.20789E-03 -0.38660E-04 1472 0.412E-02 0.505E-02 DAV: 7 -0.639409826500E+03 -0.30232E-03 -0.10585E-04 1120 0.208E-02 0.199E-02 DAV: 8 -0.639410182744E+03 -0.35624E-03 -0.79826E-05 1184 0.175E-02 0.114E-02 DAV: 9 -0.639410432559E+03 -0.24981E-03 -0.32530E-05 1120 0.122E-02 0.889E-03 DAV: 10 -0.639410729945E+03 -0.29739E-03 -0.54887E-05 1184 0.135E-02 0.554E-03 DAV: 11 -0.639410857826E+03 -0.12788E-03 -0.21286E-05 1088 0.782E-03 0.399E-03 DAV: 12 -0.639410919565E+03 -0.61739E-04 -0.10628E-05 1024 0.519E-03 27 F= -.64658088E+03 E0= -.64658088E+03 d E =-.127472E+00 curvature: 1.32 expect dE= 0.131E+01 dE for cont linesearch 0.880E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6829 next Energy= -646.594668 (dE=-0.141E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639413268512E+03 -0.24107E-02 -0.12798E+01 1312 0.587E+00 0.783E-01 DAV: 2 -0.639439239905E+03 -0.25971E-01 -0.29701E-01 1472 0.913E-01 0.419E-01 DAV: 3 -0.639437714068E+03 0.15258E-02 -0.53390E-03 1728 0.132E-01 0.282E-01 DAV: 4 -0.639436496929E+03 0.12171E-02 -0.35530E-03 1440 0.113E-01 0.103E-01 DAV: 5 -0.639436530637E+03 -0.33708E-04 -0.10531E-03 1536 0.544E-02 0.441E-02 DAV: 6 -0.639436529736E+03 0.90099E-06 -0.78545E-05 1024 0.200E-02 28 F= -.64659611E+03 E0= -.64659611E+03 d E =-.142699E+00 curvature: -2.07 expect dE=-0.106E+01 dE for cont linesearch -0.142E-03 trial: gam= 1.40334 g(F)= 0.512E+00 g(S)= 0.000E+00 ort =-0.125E-01 (trialstep = 0.138E+00) search vector abs. value= 0.498E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639470974141E+03 -0.34444E-01 -0.10045E+01 1280 0.518E+00 0.708E-01 DAV: 2 -0.639491440820E+03 -0.20467E-01 -0.22795E-01 1472 0.789E-01 0.366E-01 DAV: 3 -0.639490510853E+03 0.92997E-03 -0.38924E-03 1760 0.109E-01 0.248E-01 DAV: 4 -0.639489784910E+03 0.72594E-03 -0.28500E-03 1408 0.101E-01 0.882E-02 DAV: 5 -0.639489813025E+03 -0.28115E-04 -0.77072E-04 1504 0.442E-02 29 F= -.64665926E+03 E0= -.64665926E+03 d E =-.631532E-01 trial-energy change: -0.063153 1 .order -0.062391 -0.068439 -0.056343 step: 0.4332(harm= 0.7826) dis= 0.05475 next Energy= -646.726719 (dE=-0.131E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639469733302E+03 0.20052E-01 -0.45731E+01 1280 0.110E+01 0.156E+00 DAV: 2 -0.639564064915E+03 -0.94332E-01 -0.10800E+00 1472 0.171E+00 0.791E-01 DAV: 3 -0.639559179957E+03 0.48850E-02 -0.18563E-02 1728 0.237E-01 0.536E-01 DAV: 4 -0.639555519672E+03 0.36603E-02 -0.14003E-02 1440 0.222E-01 0.193E-01 DAV: 5 -0.639555902745E+03 -0.38307E-03 -0.35748E-03 1472 0.960E-02 0.920E-02 DAV: 6 -0.639556106411E+03 -0.20367E-03 -0.40143E-04 1472 0.358E-02 0.463E-02 DAV: 7 -0.639556406946E+03 -0.30054E-03 -0.78167E-05 1216 0.187E-02 0.209E-02 DAV: 8 -0.639556813680E+03 -0.40673E-03 -0.91455E-05 1152 0.183E-02 0.105E-02 DAV: 9 -0.639557006428E+03 -0.19275E-03 -0.27375E-05 1088 0.100E-02 0.959E-03 DAV: 10 -0.639557313511E+03 -0.30708E-03 -0.52655E-05 1184 0.113E-02 0.644E-03 DAV: 11 -0.639557473440E+03 -0.15993E-03 -0.26574E-05 1120 0.844E-03 0.357E-03 DAV: 12 -0.639557531595E+03 -0.58155E-04 -0.10937E-05 1056 0.539E-03 30 F= -.64674790E+03 E0= -.64674790E+03 d E =-.151796E+00 curvature: -2.78 expect dE=-0.373E+00 dE for cont linesearch -0.188E-01 ZBRENT: increasing intervall opt : 1.0231 next Energy= -646.724383 (dE=-0.128E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639047338531E+03 0.51013E+00 -0.18286E+02 1280 0.222E+01 0.333E+00 DAV: 2 -0.639452667866E+03 -0.40533E+00 -0.48102E+00 1504 0.356E+00 0.165E+00 DAV: 3 -0.639430963403E+03 0.21704E-01 -0.84716E-02 1696 0.504E-01 0.110E+00 DAV: 4 -0.639416222019E+03 0.14741E-01 -0.64461E-02 1472 0.468E-01 0.414E-01 DAV: 5 -0.639417186747E+03 -0.96473E-03 -0.14114E-02 1536 0.194E-01 0.192E-01 DAV: 6 -0.639417315771E+03 -0.12902E-03 -0.17201E-03 1472 0.706E-02 0.930E-02 DAV: 7 -0.639417864912E+03 -0.54914E-03 -0.32057E-04 1344 0.358E-02 0.422E-02 DAV: 8 -0.639418621317E+03 -0.75641E-03 -0.27031E-04 1504 0.326E-02 0.193E-02 DAV: 9 -0.639419155512E+03 -0.53420E-03 -0.10757E-04 1248 0.200E-02 0.176E-02 DAV: 10 -0.639419700729E+03 -0.54522E-03 -0.97071E-05 1312 0.167E-02 0.103E-02 DAV: 11 -0.639420059359E+03 -0.35863E-03 -0.76049E-05 1248 0.153E-02 0.553E-03 DAV: 12 -0.639420213964E+03 -0.15461E-03 -0.29831E-05 1088 0.886E-03 0.686E-03 DAV: 13 -0.639420256991E+03 -0.43027E-04 -0.79374E-06 1088 0.394E-03 31 F= -.64665118E+03 E0= -.64665118E+03 d E =-.550697E-01 curvature: 3.47 expect dE= 0.342E+01 dE for cont linesearch 0.238E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5743 next Energy= -646.760866 (dE=-0.165E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639360756153E+03 0.59458E-01 -0.10603E+02 1280 0.169E+01 0.238E+00 DAV: 2 -0.639582250593E+03 -0.22149E+00 -0.25226E+00 1472 0.261E+00 0.124E+00 DAV: 3 -0.639570652066E+03 0.11599E-01 -0.47150E-02 1792 0.372E-01 0.812E-01 DAV: 4 -0.639562206636E+03 0.84454E-02 -0.23512E-02 1440 0.295E-01 0.329E-01 DAV: 5 -0.639562219367E+03 -0.12731E-04 -0.78738E-03 1504 0.145E-01 0.122E-01 DAV: 6 -0.639562092602E+03 0.12676E-03 -0.65515E-04 1504 0.469E-02 0.699E-02 DAV: 7 -0.639562182365E+03 -0.89763E-04 -0.16819E-04 1312 0.278E-02 32 F= -.64676246E+03 E0= -.64676246E+03 d E =-.166350E+00 curvature: -0.19 expect dE=-0.301E-01 dE for cont linesearch -0.333E-04 trial: gam= 0.25333 g(F)= 0.159E+00 g(S)= 0.000E+00 ort = 0.296E-01 (trialstep = 0.226E+00) search vector abs. value= 0.494E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639578460220E+03 -0.16368E-01 -0.27483E+00 1344 0.289E+00 0.384E-01 DAV: 2 -0.639584565662E+03 -0.61054E-02 -0.69005E-02 1568 0.460E-01 0.221E-01 DAV: 3 -0.639584242789E+03 0.32287E-03 -0.13290E-03 1632 0.712E-02 0.147E-01 DAV: 4 -0.639584235424E+03 0.73642E-05 -0.92008E-04 1440 0.587E-02 33 F= -.64679002E+03 E0= -.64679002E+03 d E =-.275668E-01 trial-energy change: -0.027567 1 .order -0.026410 -0.037579 -0.015242 step: 0.3312(harm= 0.3794) dis= 0.01125 next Energy= -646.793713 (dE=-0.313E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639585687512E+03 -0.14447E-02 -0.60157E-01 1408 0.135E+00 0.188E-01 DAV: 2 -0.639586982561E+03 -0.12950E-02 -0.14790E-02 1600 0.213E-01 0.103E-01 DAV: 3 -0.639586936620E+03 0.45941E-04 -0.32037E-04 1504 0.351E-02 34 F= -.64679530E+03 E0= -.64679530E+03 d E =-.328441E-01 curvature: -0.51 expect dE=-0.395E-01 dE for cont linesearch -0.623E-03 ZBRENT: increasing intervall opt : 0.5425 next Energy= -646.791432 (dE=-0.290E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639572865240E+03 0.14117E-01 -0.23886E+00 1344 0.270E+00 0.359E-01 DAV: 2 -0.639577709193E+03 -0.48440E-02 -0.58141E-02 1472 0.424E-01 0.215E-01 DAV: 3 -0.639577310459E+03 0.39873E-03 -0.12102E-03 1696 0.683E-02 0.143E-01 DAV: 4 -0.639577106919E+03 0.20354E-03 -0.83866E-04 1408 0.571E-02 0.482E-02 DAV: 5 -0.639577138408E+03 -0.31489E-04 -0.23401E-04 1440 0.266E-02 35 F= -.64679064E+03 E0= -.64679064E+03 d E =-.281824E-01 curvature: 3.15 expect dE= 0.766E+00 dE for cont linesearch 0.297E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3872 next Energy= -646.795992 (dE=-0.335E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639583854535E+03 -0.67476E-02 -0.12988E+00 1344 0.199E+00 0.256E-01 DAV: 2 -0.639586639591E+03 -0.27851E-02 -0.32262E-02 1504 0.316E-01 0.156E-01 DAV: 3 -0.639586432470E+03 0.20712E-03 -0.63356E-04 1728 0.492E-02 0.104E-01 DAV: 4 -0.639586332302E+03 0.10017E-03 -0.43318E-04 1408 0.402E-02 0.360E-02 DAV: 5 -0.639586347111E+03 -0.14809E-04 -0.11820E-04 1280 0.187E-02 36 F= -.64679608E+03 E0= -.64679608E+03 d E =-.336195E-01 curvature: -0.07 expect dE=-0.775E-02 dE for cont linesearch -0.171E-07 trial: gam= 0.72181 g(F)= 0.106E+00 g(S)= 0.000E+00 ort = 0.340E-03 (trialstep = 0.258E+00) search vector abs. value= 0.364E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639600568669E+03 -0.14236E-01 -0.20863E+00 1376 0.255E+00 0.351E-01 DAV: 2 -0.639605110890E+03 -0.45422E-02 -0.51584E-02 1440 0.392E-01 0.179E-01 DAV: 3 -0.639604880201E+03 0.23069E-03 -0.10286E-03 1728 0.592E-02 0.122E-01 DAV: 4 -0.639604721255E+03 0.15895E-03 -0.63928E-04 1472 0.487E-02 0.465E-02 DAV: 5 -0.639604728813E+03 -0.75585E-05 -0.16588E-04 1376 0.230E-02 37 F= -.64682033E+03 E0= -.64682033E+03 d E =-.242562E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.024256 1 .order -0.024353 -0.027315 -0.021390 step: 1.0314(harm= 1.1888) dis= 0.03159 next Energy= -646.859042 (dE=-0.630E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639586862050E+03 0.17859E-01 -0.18778E+01 1280 0.765E+00 0.107E+00 DAV: 2 -0.639628054989E+03 -0.41193E-01 -0.46877E-01 1472 0.118E+00 0.532E-01 DAV: 3 -0.639625954226E+03 0.21008E-02 -0.92936E-03 1760 0.177E-01 0.364E-01 DAV: 4 -0.639624504916E+03 0.14493E-02 -0.57228E-03 1408 0.147E-01 0.137E-01 DAV: 5 -0.639624648586E+03 -0.14367E-03 -0.15163E-03 1504 0.691E-02 0.592E-02 DAV: 6 -0.639624720171E+03 -0.71586E-04 -0.17822E-04 1344 0.271E-02 38 F= -.64685781E+03 E0= -.64685781E+03 d E =-.617383E-01 curvature: -1.98 expect dE=-0.293E+00 dE for cont linesearch -0.130E-02 trial: gam= 1.13535 g(F)= 0.148E+00 g(S)= 0.000E+00 ort = 0.155E-01 (trialstep = 0.230E+00) search vector abs. value= 0.652E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639642481753E+03 -0.17833E-01 -0.34476E+00 1280 0.335E+00 0.466E-01 DAV: 2 -0.639650212224E+03 -0.77305E-02 -0.89717E-02 1472 0.535E-01 0.231E-01 DAV: 3 -0.639649821033E+03 0.39119E-03 -0.18834E-03 1696 0.837E-02 0.155E-01 DAV: 4 -0.639649670860E+03 0.15017E-03 -0.95019E-04 1472 0.628E-02 0.595E-02 DAV: 5 -0.639649776138E+03 -0.10528E-03 -0.32060E-04 1504 0.335E-02 0.262E-02 DAV: 6 -0.639649840407E+03 -0.64269E-04 -0.35148E-05 1024 0.132E-02 39 F= -.64688910E+03 E0= -.64688910E+03 d E =-.312892E-01 trial-energy change: -0.031289 1 .order -0.031137 -0.038107 -0.024167 step: 0.6291(harm= 0.6291) dis= 0.02474 next Energy= -646.909902 (dE=-0.521E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639638692346E+03 0.11084E-01 -0.10346E+01 1280 0.580E+00 0.798E-01 DAV: 2 -0.639661788711E+03 -0.23096E-01 -0.26786E-01 1472 0.924E-01 0.401E-01 DAV: 3 -0.639660508301E+03 0.12804E-02 -0.55672E-03 1792 0.143E-01 0.269E-01 DAV: 4 -0.639659775991E+03 0.73231E-03 -0.28405E-03 1472 0.108E-01 0.103E-01 DAV: 5 -0.639659882304E+03 -0.10631E-03 -0.91282E-04 1472 0.557E-02 0.447E-02 DAV: 6 -0.639659922601E+03 -0.40298E-04 -0.96634E-05 1056 0.214E-02 40 F= -.64690973E+03 E0= -.64690973E+03 d E =-.519117E-01 curvature: -1.24 expect dE=-0.180E+00 dE for cont linesearch -0.339E-05 trial: gam= 1.15926 g(F)= 0.145E+00 g(S)= 0.000E+00 ort =-0.134E-02 (trialstep = 0.198E+00) search vector abs. value= 0.102E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639669359291E+03 -0.94770E-02 -0.42591E+00 1280 0.364E+00 0.499E-01 DAV: 2 -0.639678993175E+03 -0.96339E-02 -0.10704E-01 1408 0.572E-01 0.248E-01 DAV: 3 -0.639678543324E+03 0.44985E-03 -0.18168E-03 1792 0.782E-02 0.169E-01 DAV: 4 -0.639678326920E+03 0.21640E-03 -0.15931E-03 1472 0.788E-02 0.538E-02 DAV: 5 -0.639678404924E+03 -0.78005E-04 -0.37248E-04 1504 0.342E-02 41 F= -.64693497E+03 E0= -.64693497E+03 d E =-.252416E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.025242 1 .order -0.025217 -0.028504 -0.021930 step: 0.7937(harm= 0.8604) dis= 0.03940 next Energy= -646.971521 (dE=-0.618E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639613063648E+03 0.65263E-01 -0.38243E+01 1280 0.109E+01 0.149E+00 DAV: 2 -0.639699700074E+03 -0.86636E-01 -0.96501E-01 1504 0.172E+00 0.743E-01 DAV: 3 -0.639695474115E+03 0.42260E-02 -0.16496E-02 1760 0.234E-01 0.510E-01 DAV: 4 -0.639692852442E+03 0.26217E-02 -0.13829E-02 1440 0.232E-01 0.163E-01 DAV: 5 -0.639693247989E+03 -0.39555E-03 -0.31841E-03 1536 0.991E-02 0.868E-02 DAV: 6 -0.639693295094E+03 -0.47105E-04 -0.31589E-04 1344 0.375E-02 42 F= -.64696935E+03 E0= -.64696935E+03 d E =-.596258E-01 curvature: -3.02 expect dE=-0.802E+00 dE for cont linesearch -0.204E-03 trial: gam= 1.50518 g(F)= 0.266E+00 g(S)= 0.000E+00 ort = 0.829E-02 (trialstep = 0.124E+00) search vector abs. value= 0.260E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639709078982E+03 -0.15831E-01 -0.40455E+00 1280 0.357E+00 0.506E-01 DAV: 2 -0.639718398502E+03 -0.93195E-02 -0.10480E-01 1472 0.567E-01 0.244E-01 DAV: 3 -0.639718031583E+03 0.36692E-03 -0.20317E-03 1728 0.862E-02 0.166E-01 DAV: 4 -0.639717911740E+03 0.11984E-03 -0.12556E-03 1472 0.693E-02 0.582E-02 DAV: 5 -0.639718014505E+03 -0.10276E-03 -0.31798E-04 1408 0.334E-02 0.280E-02 DAV: 6 -0.639718071909E+03 -0.57404E-04 -0.35666E-05 1024 0.137E-02 43 F= -.64700048E+03 E0= -.64700048E+03 d E =-.311316E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.031132 1 .order -0.030840 -0.034636 -0.027045 step: 0.4978(harm= 0.5678) dis= 0.03865 next Energy= -647.048374 (dE=-0.790E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639668597791E+03 0.49417E-01 -0.36317E+01 1280 0.107E+01 0.148E+00 DAV: 2 -0.639751645320E+03 -0.83048E-01 -0.93334E-01 1472 0.169E+00 0.739E-01 DAV: 3 -0.639747839051E+03 0.38063E-02 -0.17985E-02 1760 0.255E-01 0.503E-01 DAV: 4 -0.639745598471E+03 0.22406E-02 -0.11530E-02 1408 0.209E-01 0.178E-01 DAV: 5 -0.639745932808E+03 -0.33434E-03 -0.27154E-03 1536 0.941E-02 0.813E-02 DAV: 6 -0.639745988090E+03 -0.55281E-04 -0.32070E-04 1312 0.369E-02 44 F= -.64704650E+03 E0= -.64704650E+03 d E =-.771499E-01 curvature: -2.58 expect dE=-0.195E+00 dE for cont linesearch -0.889E-03 ZBRENT: extrapolating opt : 0.5573 next Energy= -647.047392 (dE=-0.780E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639742076732E+03 0.38561E-02 -0.92936E-01 1280 0.171E+00 0.251E-01 DAV: 2 -0.639744292419E+03 -0.22157E-02 -0.24558E-02 1504 0.274E-01 0.116E-01 DAV: 3 -0.639744240253E+03 0.52166E-04 -0.48366E-04 1696 0.423E-02 45 F= -.64704750E+03 E0= -.64704750E+03 d E =-.781463E-01 curvature: -2.59 expect dE=-0.253E+00 dE for cont linesearch -0.953E-06 trial: gam= 0.47016 g(F)= 0.977E-01 g(S)= 0.000E+00 ort =-0.978E-03 (trialstep = 0.211E+00) search vector abs. value= 0.671E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639751654525E+03 -0.73621E-02 -0.30007E+00 1280 0.307E+00 0.424E-01 DAV: 2 -0.639758319002E+03 -0.66645E-02 -0.73694E-02 1472 0.482E-01 0.216E-01 DAV: 3 -0.639758083740E+03 0.23526E-03 -0.12594E-03 1696 0.671E-02 0.145E-01 DAV: 4 -0.639758064724E+03 0.19017E-04 -0.11583E-03 1440 0.683E-02 0.427E-02 DAV: 5 -0.639758127638E+03 -0.62914E-04 -0.24904E-04 1536 0.287E-02 46 F= -.64706549E+03 E0= -.64706549E+03 d E =-.179957E-01 trial-energy change: -0.017996 1 .order -0.017689 -0.020530 -0.014847 step: 0.7624(harm= 0.7624) dis= 0.02852 next Energy= -647.084585 (dE=-0.371E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639721954321E+03 0.36110E-01 -0.20678E+01 1280 0.806E+00 0.112E+00 DAV: 2 -0.639769516319E+03 -0.47562E-01 -0.52337E-01 1440 0.128E+00 0.554E-01 DAV: 3 -0.639767565331E+03 0.19510E-02 -0.87472E-03 1760 0.177E-01 0.374E-01 DAV: 4 -0.639766659681E+03 0.90565E-03 -0.77897E-03 1440 0.176E-01 0.113E-01 DAV: 5 -0.639766873330E+03 -0.21365E-03 -0.16172E-03 1536 0.727E-02 0.658E-02 DAV: 6 -0.639766895404E+03 -0.22074E-04 -0.24593E-04 1344 0.330E-02 47 F= -.64708454E+03 E0= -.64708454E+03 d E =-.370454E-01 curvature: -2.63 expect dE=-0.357E+00 dE for cont linesearch -0.327E-05 trial: gam= 1.35649 g(F)= 0.136E+00 g(S)= 0.000E+00 ort =-0.914E-03 (trialstep = 0.158E+00) search vector abs. value= 0.137E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639774421201E+03 -0.75479E-02 -0.32345E+00 1280 0.313E+00 0.457E-01 DAV: 2 -0.639781984258E+03 -0.75631E-02 -0.82676E-02 1440 0.499E-01 0.218E-01 DAV: 3 -0.639781771719E+03 0.21254E-03 -0.13303E-03 1664 0.678E-02 0.145E-01 DAV: 4 -0.639781753763E+03 0.17957E-04 -0.11504E-03 1472 0.662E-02 0.434E-02 DAV: 5 -0.639781807603E+03 -0.53840E-04 -0.23564E-04 1536 0.270E-02 48 F= -.64710278E+03 E0= -.64710278E+03 d E =-.182364E-01 trial-energy change: -0.018236 1 .order -0.018151 -0.021211 -0.015091 step: 0.5461(harm= 0.5461) dis= 0.02827 next Energy= -647.121299 (dE=-0.368E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639749936956E+03 0.31817E-01 -0.19629E+01 1280 0.770E+00 0.111E+00 DAV: 2 -0.639795412993E+03 -0.45476E-01 -0.49865E-01 1440 0.123E+00 0.538E-01 DAV: 3 -0.639793875762E+03 0.15372E-02 -0.79619E-03 1728 0.166E-01 0.359E-01 DAV: 4 -0.639793245559E+03 0.63020E-03 -0.71543E-03 1440 0.166E-01 0.108E-01 DAV: 5 -0.639793441890E+03 -0.19633E-03 -0.14587E-03 1536 0.672E-02 0.657E-02 DAV: 6 -0.639793448042E+03 -0.61518E-05 -0.22893E-04 1280 0.314E-02 49 F= -.64712233E+03 E0= -.64712233E+03 d E =-.377867E-01 curvature: -2.77 expect dE=-0.219E+00 dE for cont linesearch -0.239E-04 trial: gam= 0.50816 g(F)= 0.788E-01 g(S)= 0.000E+00 ort = 0.343E-02 (trialstep = 0.235E+00) search vector abs. value= 0.436E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639801829887E+03 -0.83880E-02 -0.21820E+00 1280 0.244E+00 0.386E-01 DAV: 2 -0.639806904879E+03 -0.50750E-02 -0.56275E-02 1440 0.394E-01 0.187E-01 DAV: 3 -0.639806745000E+03 0.15988E-03 -0.95780E-04 1696 0.600E-02 0.121E-01 DAV: 4 -0.639806717475E+03 0.27524E-04 -0.63248E-04 1472 0.492E-02 50 F= -.64713815E+03 E0= -.64713815E+03 d E =-.158155E-01 trial-energy change: -0.015816 1 .order -0.015462 -0.018949 -0.011975 step: 0.6393(harm= 0.6393) dis= 0.01741 next Energy= -647.148073 (dE=-0.257E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639800741248E+03 0.60038E-02 -0.64165E+00 1280 0.418E+00 0.659E-01 DAV: 2 -0.639815232599E+03 -0.14491E-01 -0.16228E-01 1472 0.672E-01 0.317E-01 DAV: 3 -0.639814709739E+03 0.52286E-03 -0.28090E-03 1696 0.103E-01 0.205E-01 DAV: 4 -0.639814506775E+03 0.20296E-03 -0.18302E-03 1472 0.851E-02 0.682E-02 DAV: 5 -0.639814581382E+03 -0.74608E-04 -0.44391E-04 1536 0.367E-02 51 F= -.64715039E+03 E0= -.64715039E+03 d E =-.280633E-01 curvature: -1.73 expect dE=-0.160E+00 dE for cont linesearch -0.140E-03 trial: gam= 1.09993 g(F)= 0.926E-01 g(S)= 0.000E+00 ort = 0.594E-02 (trialstep = 0.218E+00) search vector abs. value= 0.633E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639824759404E+03 -0.10253E-01 -0.31740E+00 1280 0.291E+00 0.442E-01 DAV: 2 -0.639831909065E+03 -0.71497E-02 -0.78216E-02 1408 0.461E-01 0.215E-01 DAV: 3 -0.639831600148E+03 0.30892E-03 -0.10210E-03 1728 0.629E-02 0.141E-01 DAV: 4 -0.639831487958E+03 0.11219E-03 -0.12343E-03 1440 0.682E-02 0.384E-02 DAV: 5 -0.639831518093E+03 -0.30135E-04 -0.26251E-04 1472 0.277E-02 52 F= -.64716989E+03 E0= -.64716989E+03 d E =-.195004E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.019500 1 .order -0.019375 -0.021574 -0.017176 step: 0.8705(harm= 1.0675) dis= 0.03212 next Energy= -647.203309 (dE=-0.529E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639794140817E+03 0.37347E-01 -0.28528E+01 1280 0.873E+00 0.130E+00 DAV: 2 -0.639858439883E+03 -0.64299E-01 -0.69929E-01 1440 0.137E+00 0.652E-01 DAV: 3 -0.639855479416E+03 0.29605E-02 -0.91275E-03 1728 0.186E-01 0.430E-01 DAV: 4 -0.639854062532E+03 0.14169E-02 -0.11197E-02 1472 0.201E-01 0.116E-01 DAV: 5 -0.639854276694E+03 -0.21416E-03 -0.23630E-03 1536 0.820E-02 0.720E-02 DAV: 6 -0.639854248193E+03 0.28501E-04 -0.22558E-04 1312 0.296E-02 53 F= -.64720040E+03 E0= -.64720040E+03 d E =-.500054E-01 curvature: -3.22 expect dE=-0.465E+00 dE for cont linesearch -0.113E-02 trial: gam= 1.55785 g(F)= 0.144E+00 g(S)= 0.000E+00 ort = 0.149E-01 (trialstep = 0.128E+00) search vector abs. value= 0.173E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639865330071E+03 -0.11053E-01 -0.27924E+00 1280 0.275E+00 0.416E-01 DAV: 2 -0.639871634746E+03 -0.63047E-02 -0.68784E-02 1440 0.430E-01 0.200E-01 DAV: 3 -0.639871407464E+03 0.22728E-03 -0.92159E-04 1696 0.585E-02 0.132E-01 DAV: 4 -0.639871319740E+03 0.87724E-04 -0.95557E-04 1472 0.606E-02 54 F= -.64721984E+03 E0= -.64721984E+03 d E =-.194445E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.019445 1 .order -0.019109 -0.021377 -0.016841 step: 0.5105(harm= 0.6014) dis= 0.03039 next Energy= -647.250766 (dE=-0.504E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639846045261E+03 0.25362E-01 -0.25080E+01 1280 0.822E+00 0.124E+00 DAV: 2 -0.639901625196E+03 -0.55580E-01 -0.60896E-01 1408 0.128E+00 0.591E-01 DAV: 3 -0.639899556597E+03 0.20686E-02 -0.83682E-03 1728 0.177E-01 0.388E-01 DAV: 4 -0.639898561977E+03 0.99462E-03 -0.81238E-03 1472 0.175E-01 0.111E-01 DAV: 5 -0.639898761647E+03 -0.19967E-03 -0.18277E-03 1536 0.715E-02 0.705E-02 DAV: 6 -0.639898734926E+03 0.26721E-04 -0.21340E-04 1344 0.292E-02 55 F= -.64725450E+03 E0= -.64725450E+03 d E =-.540966E-01 curvature: -2.98 expect dE=-0.192E+00 dE for cont linesearch -0.322E-02 ZBRENT: extrapolating opt : 0.6965 next Energy= -647.258509 (dE=-0.581E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639886060709E+03 0.12701E-01 -0.59247E+00 1280 0.399E+00 0.602E-01 DAV: 2 -0.639899359786E+03 -0.13299E-01 -0.14512E-01 1408 0.625E-01 0.289E-01 DAV: 3 -0.639898861782E+03 0.49800E-03 -0.19399E-03 1696 0.852E-02 0.190E-01 DAV: 4 -0.639898654814E+03 0.20697E-03 -0.20239E-03 1472 0.874E-02 0.548E-02 DAV: 5 -0.639898709584E+03 -0.54770E-04 -0.45930E-04 1568 0.357E-02 56 F= -.64725805E+03 E0= -.64725805E+03 d E =-.576478E-01 curvature: -3.72 expect dE=-0.450E+00 dE for cont linesearch -0.399E-04 trial: gam= 1.04210 g(F)= 0.121E+00 g(S)= 0.000E+00 ort =-0.430E-02 (trialstep = 0.210E+00) search vector abs. value= 0.199E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639895427668E+03 0.32271E-02 -0.93374E+00 1280 0.500E+00 0.739E-01 DAV: 2 -0.639915826876E+03 -0.20399E-01 -0.22423E-01 1408 0.777E-01 0.359E-01 DAV: 3 -0.639914961854E+03 0.86502E-03 -0.28748E-03 1728 0.104E-01 0.236E-01 DAV: 4 -0.639914647721E+03 0.31413E-03 -0.35520E-03 1472 0.115E-01 0.646E-02 DAV: 5 -0.639914713947E+03 -0.66226E-04 -0.71692E-04 1568 0.459E-02 57 F= -.64727887E+03 E0= -.64727887E+03 d E =-.208246E-01 trial-energy change: -0.020825 1 .order -0.020746 -0.024432 -0.017059 step: 0.6951(harm= 0.6951) dis= 0.04388 next Energy= -647.298530 (dE=-0.405E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639819901228E+03 0.94746E-01 -0.49992E+01 1280 0.116E+01 0.169E+00 DAV: 2 -0.639929818038E+03 -0.10992E+00 -0.11992E+00 1440 0.180E+00 0.836E-01 DAV: 3 -0.639925055890E+03 0.47621E-02 -0.15636E-02 1728 0.242E-01 0.552E-01 DAV: 4 -0.639923026975E+03 0.20289E-02 -0.18418E-02 1472 0.259E-01 0.150E-01 DAV: 5 -0.639923377053E+03 -0.35008E-03 -0.37310E-03 1536 0.105E-01 0.977E-02 DAV: 6 -0.639923359171E+03 0.17883E-04 -0.48589E-04 1440 0.423E-02 58 F= -.64729874E+03 E0= -.64729874E+03 d E =-.406900E-01 curvature: -5.93 expect dE=-0.669E+00 dE for cont linesearch -0.266E-05 trial: gam= 0.66633 g(F)= 0.113E+00 g(S)= 0.000E+00 ort = 0.944E-03 (trialstep = 0.307E+00) search vector abs. value= 0.996E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639921546979E+03 0.18301E-02 -0.10330E+01 1280 0.550E+00 0.761E-01 DAV: 2 -0.639944020516E+03 -0.22474E-01 -0.25136E-01 1472 0.867E-01 0.393E-01 DAV: 3 -0.639942810716E+03 0.12098E-02 -0.35927E-03 1728 0.123E-01 0.259E-01 DAV: 4 -0.639942370192E+03 0.44052E-03 -0.41308E-03 1472 0.125E-01 0.698E-02 DAV: 5 -0.639942466072E+03 -0.95880E-04 -0.79732E-04 1536 0.514E-02 59 F= -.64732323E+03 E0= -.64732323E+03 d E =-.244920E-01 trial-energy change: -0.024492 1 .order -0.024349 -0.034815 -0.013883 step: 0.5103(harm= 0.5103) dis= 0.02302 next Energy= -647.327689 (dE=-0.290E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639934208196E+03 0.81620E-02 -0.45385E+00 1280 0.364E+00 0.510E-01 DAV: 2 -0.639944102250E+03 -0.98941E-02 -0.11106E-01 1472 0.576E-01 0.258E-01 DAV: 3 -0.639943581283E+03 0.52097E-03 -0.15736E-03 1728 0.819E-02 0.169E-01 DAV: 4 -0.639943428549E+03 0.15273E-03 -0.18581E-03 1440 0.841E-02 0.465E-02 DAV: 5 -0.639943470923E+03 -0.42374E-04 -0.34715E-04 1568 0.347E-02 60 F= -.64732781E+03 E0= -.64732781E+03 d E =-.290706E-01 curvature: -2.24 expect dE=-0.157E+00 dE for cont linesearch -0.416E-06 trial: gam= 0.61713 g(F)= 0.703E-01 g(S)= 0.000E+00 ort =-0.430E-03 (trialstep = 0.348E+00) search vector abs. value= 0.449E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639949388641E+03 -0.59601E-02 -0.44755E+00 1280 0.371E+00 0.517E-01 DAV: 2 -0.639959058139E+03 -0.96695E-02 -0.10902E-01 1504 0.577E-01 0.266E-01 DAV: 3 -0.639958535516E+03 0.52262E-03 -0.17932E-03 1664 0.848E-02 0.172E-01 DAV: 4 -0.639958351187E+03 0.18433E-03 -0.16556E-03 1408 0.785E-02 0.508E-02 DAV: 5 -0.639958380409E+03 -0.29223E-04 -0.29857E-04 1472 0.344E-02 61 F= -.64734603E+03 E0= -.64734603E+03 d E =-.182221E-01 trial-energy change: -0.018222 1 .order -0.018358 -0.024340 -0.012375 step: 0.7070(harm= 0.7070) dis= 0.02290 next Energy= -647.352565 (dE=-0.248E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639951522087E+03 0.68291E-02 -0.47849E+00 1280 0.383E+00 0.536E-01 DAV: 2 -0.639961852724E+03 -0.10331E-01 -0.11672E-01 1472 0.598E-01 0.274E-01 DAV: 3 -0.639961295872E+03 0.55685E-03 -0.19351E-03 1664 0.885E-02 0.177E-01 DAV: 4 -0.639961093195E+03 0.20268E-03 -0.18090E-03 1408 0.823E-02 0.527E-02 DAV: 5 -0.639961127742E+03 -0.34546E-04 -0.32706E-04 1440 0.363E-02 62 F= -.64735220E+03 E0= -.64735220E+03 d E =-.243908E-01 curvature: -2.27 expect dE=-0.136E+00 dE for cont linesearch -0.252E-07 trial: gam= 0.84113 g(F)= 0.602E-01 g(S)= 0.000E+00 ort = 0.707E-04 (trialstep = 0.419E+00) search vector abs. value= 0.378E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639961141442E+03 -0.48246E-04 -0.64901E+00 1280 0.445E+00 0.587E-01 DAV: 2 -0.639974323495E+03 -0.13182E-01 -0.15314E-01 1504 0.687E-01 0.325E-01 DAV: 3 -0.639973316067E+03 0.10074E-02 -0.25925E-03 1696 0.103E-01 0.211E-01 DAV: 4 -0.639972887592E+03 0.42848E-03 -0.26784E-03 1408 0.101E-01 0.562E-02 DAV: 5 -0.639972943734E+03 -0.56143E-04 -0.52887E-04 1536 0.438E-02 63 F= -.64736638E+03 E0= -.64736638E+03 d E =-.141770E-01 trial-energy change: -0.014177 1 .order -0.014228 -0.025265 -0.003191 step: 0.4800(harm= 0.4800) dis= 0.01435 next Energy= -647.366657 (dE=-0.145E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639972553704E+03 0.33389E-03 -0.13566E-01 1408 0.645E-01 0.949E-02 DAV: 2 -0.639972869321E+03 -0.31562E-03 -0.34656E-03 1568 0.103E-01 0.459E-02 DAV: 3 -0.639972868934E+03 0.38721E-06 -0.51737E-05 992 0.159E-02 64 F= -.64736664E+03 E0= -.64736664E+03 d E =-.144405E-01 curvature: -1.51 expect dE=-0.588E-01 dE for cont linesearch -0.819E-06 trial: gam= 0.62486 g(F)= 0.390E-01 g(S)= 0.000E+00 ort = 0.453E-03 (trialstep = 0.432E+00) search vector abs. value= 0.187E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639979193270E+03 -0.63239E-02 -0.27989E+00 1280 0.298E+00 0.397E-01 DAV: 2 -0.639984810923E+03 -0.56177E-02 -0.65017E-02 1472 0.456E-01 0.217E-01 DAV: 3 -0.639984424030E+03 0.38689E-03 -0.11141E-03 1696 0.663E-02 0.143E-01 DAV: 4 -0.639984247705E+03 0.17633E-03 -0.11761E-03 1440 0.663E-02 0.362E-02 DAV: 5 -0.639984286755E+03 -0.39050E-04 -0.23291E-04 1472 0.284E-02 65 F= -.64737897E+03 E0= -.64737897E+03 d E =-.123292E-01 trial-energy change: -0.012329 1 .order -0.012573 -0.016966 -0.008181 step: 0.8334(harm= 0.8334) dis= 0.01833 next Energy= -647.383022 (dE=-0.164E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639982376217E+03 0.18715E-02 -0.24374E+00 1280 0.278E+00 0.375E-01 DAV: 2 -0.639987392409E+03 -0.50162E-02 -0.57674E-02 1472 0.429E-01 0.200E-01 DAV: 3 -0.639987062855E+03 0.32955E-03 -0.96057E-04 1728 0.618E-02 0.131E-01 DAV: 4 -0.639986925717E+03 0.13714E-03 -0.10175E-03 1408 0.615E-02 0.338E-02 DAV: 5 -0.639986966561E+03 -0.40845E-04 -0.19672E-04 1408 0.265E-02 66 F= -.64738248E+03 E0= -.64738248E+03 d E =-.158397E-01 curvature: -1.98 expect dE=-0.138E+00 dE for cont linesearch -0.800E-06 trial: gam= 1.74357 g(F)= 0.696E-01 g(S)= 0.000E+00 ort =-0.275E-03 (trialstep = 0.150E+00) search vector abs. value= 0.638E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639994420022E+03 -0.74943E-02 -0.97301E-01 1280 0.178E+00 0.249E-01 DAV: 2 -0.639996433028E+03 -0.20130E-02 -0.22631E-02 1472 0.271E-01 0.128E-01 DAV: 3 -0.639996342002E+03 0.91026E-04 -0.40939E-04 1664 0.393E-02 67 F= -.64739197E+03 E0= -.64739197E+03 d E =-.949014E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009490 1 .order -0.009417 -0.010387 -0.008447 step: 0.6011(harm= 0.8046) dis= 0.02583 next Energy= -647.410288 (dE=-0.278E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.639996748842E+03 -0.31581E-03 -0.86819E+00 1280 0.533E+00 0.728E-01 DAV: 2 -0.640014044591E+03 -0.17296E-01 -0.19513E-01 1472 0.797E-01 0.388E-01 DAV: 3 -0.640013172093E+03 0.87250E-03 -0.36295E-03 1728 0.117E-01 0.257E-01 DAV: 4 -0.640012804636E+03 0.36746E-03 -0.31243E-03 1472 0.108E-01 0.696E-02 DAV: 5 -0.640012914686E+03 -0.11005E-03 -0.63128E-04 1504 0.456E-02 0.430E-02 DAV: 6 -0.640012964674E+03 -0.49988E-04 -0.60244E-05 1024 0.164E-02 68 F= -.64740887E+03 E0= -.64740887E+03 d E =-.263947E-01 curvature: -3.35 expect dE=-0.135E+00 dE for cont linesearch -0.169E-02 ZBRENT: extrapolating opt : 0.8121 next Energy= -647.410765 (dE=-0.283E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640010929517E+03 0.19852E-02 -0.19229E+00 1280 0.251E+00 0.343E-01 DAV: 2 -0.640014930658E+03 -0.40011E-02 -0.44606E-02 1504 0.380E-01 0.183E-01 DAV: 3 -0.640014735948E+03 0.19471E-03 -0.79762E-04 1664 0.547E-02 0.122E-01 DAV: 4 -0.640014690599E+03 0.45349E-04 -0.74697E-04 1472 0.523E-02 69 F= -.64741070E+03 E0= -.64741070E+03 d E =-.282231E-01 curvature: -3.75 expect dE=-0.250E+00 dE for cont linesearch -0.855E-04 trial: gam= 0.95906 g(F)= 0.667E-01 g(S)= 0.000E+00 ort =-0.381E-02 (trialstep = 0.279E+00) search vector abs. value= 0.646E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640020492527E+03 -0.57566E-02 -0.41051E+00 1280 0.362E+00 0.492E-01 DAV: 2 -0.640028966368E+03 -0.84738E-02 -0.95851E-02 1504 0.559E-01 0.264E-01 DAV: 3 -0.640028440612E+03 0.52576E-03 -0.16692E-03 1760 0.819E-02 0.173E-01 DAV: 4 -0.640028253665E+03 0.18695E-03 -0.15906E-03 1408 0.772E-02 0.456E-02 DAV: 5 -0.640028325587E+03 -0.71922E-04 -0.31962E-04 1536 0.324E-02 70 F= -.64742403E+03 E0= -.64742403E+03 d E =-.133248E-01 trial-energy change: -0.013325 1 .order -0.013014 -0.017590 -0.008439 step: 0.5363(harm= 0.5363) dis= 0.02183 next Energy= -647.427607 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640025307381E+03 0.29463E-02 -0.34847E+00 1280 0.334E+00 0.452E-01 DAV: 2 -0.640032608084E+03 -0.73007E-02 -0.81876E-02 1472 0.516E-01 0.243E-01 DAV: 3 -0.640032170956E+03 0.43713E-03 -0.13799E-03 1760 0.749E-02 0.160E-01 DAV: 4 -0.640032013962E+03 0.15699E-03 -0.14112E-03 1440 0.728E-02 0.415E-02 DAV: 5 -0.640032077569E+03 -0.63608E-04 -0.28300E-04 1504 0.303E-02 71 F= -.64742746E+03 E0= -.64742746E+03 d E =-.167541E-01 curvature: -2.75 expect dE=-0.123E+00 dE for cont linesearch -0.826E-04 trial: gam= 0.70226 g(F)= 0.448E-01 g(S)= 0.000E+00 ort =-0.441E-02 (trialstep = 0.330E+00) search vector abs. value= 0.357E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640036183643E+03 -0.41697E-02 -0.27676E+00 1280 0.296E+00 0.432E-01 DAV: 2 -0.640042336824E+03 -0.61532E-02 -0.68924E-02 1504 0.466E-01 0.217E-01 DAV: 3 -0.640042042788E+03 0.29404E-03 -0.10663E-03 1728 0.648E-02 0.143E-01 DAV: 4 -0.640041945792E+03 0.96996E-04 -0.11546E-03 1408 0.634E-02 0.379E-02 DAV: 5 -0.640041989228E+03 -0.43436E-04 -0.21536E-04 1504 0.267E-02 72 F= -.64743744E+03 E0= -.64743744E+03 d E =-.998166E-02 trial-energy change: -0.009982 1 .order -0.009871 -0.013784 -0.005957 step: 0.5821(harm= 0.5821) dis= 0.01880 next Energy= -647.439594 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640041013535E+03 0.93226E-03 -0.16042E+00 1280 0.225E+00 0.331E-01 DAV: 2 -0.640044601284E+03 -0.35877E-02 -0.40137E-02 1504 0.355E-01 0.165E-01 DAV: 3 -0.640044432382E+03 0.16890E-03 -0.61393E-04 1728 0.492E-02 0.109E-01 DAV: 4 -0.640044384884E+03 0.47499E-04 -0.67544E-04 1344 0.487E-02 73 F= -.64743988E+03 E0= -.64743988E+03 d E =-.124210E-01 curvature: -2.49 expect dE=-0.908E-01 dE for cont linesearch -0.911E-05 trial: gam= 0.72608 g(F)= 0.364E-01 g(S)= 0.000E+00 ort =-0.114E-02 (trialstep = 0.381E+00) search vector abs. value= 0.223E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640048338049E+03 -0.39057E-02 -0.21969E+00 1280 0.266E+00 0.395E-01 DAV: 2 -0.640053207253E+03 -0.48692E-02 -0.55385E-02 1504 0.422E-01 0.202E-01 DAV: 3 -0.640052959694E+03 0.24756E-03 -0.10234E-03 1728 0.659E-02 0.132E-01 DAV: 4 -0.640052882656E+03 0.77038E-04 -0.80361E-04 1440 0.549E-02 74 F= -.64744885E+03 E0= -.64744885E+03 d E =-.896860E-02 trial-energy change: -0.008969 1 .order -0.008635 -0.013559 -0.003712 step: 0.5243(harm= 0.5243) dis= 0.01357 next Energy= -647.449212 (dE=-0.933E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640053026280E+03 -0.66586E-04 -0.31228E-01 1408 0.100E+00 0.158E-01 DAV: 2 -0.640053707381E+03 -0.68110E-03 -0.79068E-03 1472 0.159E-01 0.753E-02 DAV: 3 -0.640053684498E+03 0.22883E-04 -0.15212E-04 1280 0.264E-02 75 F= -.64744982E+03 E0= -.64744982E+03 d E =-.994671E-02 curvature: -1.64 expect dE=-0.412E-01 dE for cont linesearch -0.255E-04 trial: gam= 0.68677 g(F)= 0.251E-01 g(S)= 0.000E+00 ort = 0.186E-02 (trialstep = 0.410E+00) search vector abs. value= 0.133E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640056659466E+03 -0.29521E-02 -0.19474E+00 1280 0.243E+00 0.348E-01 DAV: 2 -0.640060941439E+03 -0.42820E-02 -0.47390E-02 1504 0.382E-01 0.184E-01 DAV: 3 -0.640060694983E+03 0.24646E-03 -0.68454E-04 1760 0.541E-02 0.120E-01 DAV: 4 -0.640060622480E+03 0.72503E-04 -0.84224E-04 1408 0.556E-02 76 F= -.64745771E+03 E0= -.64745771E+03 d E =-.788336E-02 trial-energy change: -0.007883 1 .order -0.007544 -0.010791 -0.004297 step: 0.6805(harm= 0.6805) dis= 0.01233 next Energy= -647.458789 (dE=-0.897E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640060225021E+03 0.46996E-03 -0.86223E-01 1280 0.162E+00 0.242E-01 DAV: 2 -0.640062150916E+03 -0.19259E-02 -0.21458E-02 1536 0.256E-01 0.120E-01 DAV: 3 -0.640062051714E+03 0.99202E-04 -0.31803E-04 1664 0.370E-02 77 F= -.64745976E+03 E0= -.64745976E+03 d E =-.993665E-02 curvature: -1.72 expect dE=-0.421E-01 dE for cont linesearch -0.894E-04 trial: gam= 0.94888 g(F)= 0.245E-01 g(S)= 0.000E+00 ort = 0.263E-02 (trialstep = 0.413E+00) search vector abs. value= 0.149E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640064184892E+03 -0.20340E-02 -0.24493E+00 1280 0.264E+00 0.396E-01 DAV: 2 -0.640069357384E+03 -0.51725E-02 -0.59371E-02 1504 0.412E-01 0.195E-01 DAV: 3 -0.640069110348E+03 0.24704E-03 -0.86288E-04 1664 0.585E-02 0.127E-01 DAV: 4 -0.640069041342E+03 0.69006E-04 -0.92753E-04 1440 0.569E-02 78 F= -.64746816E+03 E0= -.64746816E+03 d E =-.840332E-02 trial-energy change: -0.008403 1 .order -0.007867 -0.011164 -0.004570 step: 0.5827(harm= 0.6994) dis= 0.01213 next Energy= -647.469139 (dE=-0.938E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640069258127E+03 -0.14778E-03 -0.42047E-01 1408 0.109E+00 0.177E-01 DAV: 2 -0.640070161989E+03 -0.90386E-03 -0.10640E-02 1568 0.173E-01 0.785E-02 DAV: 3 -0.640070126452E+03 0.35537E-04 -0.15618E-04 1344 0.256E-02 79 F= -.64746983E+03 E0= -.64746983E+03 d E =-.100712E-01 curvature: -1.61 expect dE=-0.259E-01 dE for cont linesearch -0.490E-03 ZBRENT: increasing intervall opt : 0.9218 next Energy= -647.470653 (dE=-0.109E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640065950036E+03 0.42120E-02 -0.16500E+00 1280 0.216E+00 0.326E-01 DAV: 2 -0.640069394199E+03 -0.34442E-02 -0.39785E-02 1536 0.336E-01 0.159E-01 DAV: 3 -0.640069227300E+03 0.16690E-03 -0.58685E-04 1664 0.480E-02 0.104E-01 DAV: 4 -0.640069177621E+03 0.49679E-04 -0.61894E-04 1344 0.464E-02 80 F= -.64747005E+03 E0= -.64747005E+03 d E =-.102920E-01 curvature: -2.69 expect dE=-0.122E+00 dE for cont linesearch -0.915E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7477 next Energy= -647.470388 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640069328245E+03 -0.10094E-03 -0.43685E-01 1280 0.111E+00 0.155E-01 DAV: 2 -0.640070288786E+03 -0.96054E-03 -0.10675E-02 1440 0.174E-01 0.847E-02 DAV: 3 -0.640070237525E+03 0.51262E-04 -0.13446E-04 1408 0.238E-02 81 F= -.64747051E+03 E0= -.64747051E+03 d E =-.107507E-01 curvature: -1.64 expect dE=-0.457E-01 dE for cont linesearch -0.639E-05 trial: gam= 1.30941 g(F)= 0.279E-01 g(S)= 0.000E+00 ort = 0.763E-03 (trialstep = 0.251E+00) search vector abs. value= 0.286E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640071078231E+03 -0.78944E-03 -0.17946E+00 1280 0.225E+00 0.325E-01 DAV: 2 -0.640075175768E+03 -0.40975E-02 -0.44616E-02 1472 0.352E-01 0.166E-01 DAV: 3 -0.640074971968E+03 0.20380E-03 -0.57569E-04 1568 0.482E-02 0.109E-01 DAV: 4 -0.640074905531E+03 0.66437E-04 -0.80844E-04 1472 0.529E-02 82 F= -.64747652E+03 E0= -.64747652E+03 d E =-.601169E-02 trial-energy change: -0.006012 1 .order -0.005696 -0.007236 -0.004155 step: 0.5888(harm= 0.5888) dis= 0.01586 next Energy= -647.479009 (dE=-0.850E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640070747132E+03 0.42248E-02 -0.32390E+00 1280 0.303E+00 0.450E-01 DAV: 2 -0.640077852403E+03 -0.71053E-02 -0.78837E-02 1504 0.470E-01 0.219E-01 DAV: 3 -0.640077538070E+03 0.31433E-03 -0.10688E-03 1664 0.659E-02 0.144E-01 DAV: 4 -0.640077465093E+03 0.72978E-04 -0.13414E-03 1408 0.688E-02 0.402E-02 DAV: 5 -0.640077477099E+03 -0.12007E-04 -0.23780E-04 1504 0.279E-02 83 F= -.64748092E+03 E0= -.64748092E+03 d E =-.104071E-01 curvature: -2.91 expect dE=-0.684E-01 dE for cont linesearch -0.372E-03 ZBRENT: increasing intervall opt : 1.2649 next Energy= -647.477874 (dE=-0.736E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640042927880E+03 0.34537E-01 -0.12915E+01 1280 0.604E+00 0.881E-01 DAV: 2 -0.640071553421E+03 -0.28626E-01 -0.31351E-01 1504 0.937E-01 0.439E-01 DAV: 3 -0.640070230524E+03 0.13229E-02 -0.41474E-03 1696 0.130E-01 0.289E-01 DAV: 4 -0.640069812550E+03 0.41797E-03 -0.54525E-03 1408 0.139E-01 0.806E-02 DAV: 5 -0.640069865758E+03 -0.53208E-04 -0.99237E-04 1600 0.562E-02 84 F= -.64747699E+03 E0= -.64747699E+03 d E =-.648185E-02 curvature: 23.85 expect dE= 0.242E+01 dE for cont linesearch 0.286E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7551 next Energy= -647.481420 (dE=-0.109E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640062115447E+03 0.76971E-02 -0.73269E+00 1280 0.455E+00 0.651E-01 DAV: 2 -0.640078245457E+03 -0.16130E-01 -0.17741E-01 1472 0.701E-01 0.339E-01 DAV: 3 -0.640077412423E+03 0.83303E-03 -0.23818E-03 1568 0.975E-02 0.223E-01 DAV: 4 -0.640077134224E+03 0.27820E-03 -0.33053E-03 1408 0.107E-01 0.640E-02 DAV: 5 -0.640077165071E+03 -0.30847E-04 -0.60574E-04 1536 0.431E-02 85 F= -.64748151E+03 E0= -.64748151E+03 d E =-.109970E-01 curvature: -0.42 expect dE=-0.145E-01 dE for cont linesearch -0.219E-06 trial: gam= 1.08001 g(F)= 0.348E-01 g(S)= 0.000E+00 ort = 0.386E-03 (trialstep = 0.272E+00) search vector abs. value= 0.369E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640076881346E+03 0.25288E-03 -0.27578E+00 1280 0.281E+00 0.391E-01 DAV: 2 -0.640082975756E+03 -0.60944E-02 -0.66194E-02 1472 0.436E-01 0.207E-01 DAV: 3 -0.640082650244E+03 0.32551E-03 -0.88215E-04 1632 0.604E-02 0.136E-01 DAV: 4 -0.640082533304E+03 0.11694E-03 -0.11610E-03 1440 0.649E-02 0.363E-02 DAV: 5 -0.640082549250E+03 -0.15946E-04 -0.22322E-04 1440 0.268E-02 86 F= -.64748858E+03 E0= -.64748858E+03 d E =-.706726E-02 trial-energy change: -0.007067 1 .order -0.007039 -0.009578 -0.004500 step: 0.5136(harm= 0.5136) dis= 0.01612 next Energy= -647.490541 (dE=-0.903E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640078534152E+03 0.39992E-02 -0.21706E+00 1280 0.250E+00 0.364E-01 DAV: 2 -0.640083469314E+03 -0.49352E-02 -0.53701E-02 1440 0.391E-01 0.180E-01 DAV: 3 -0.640083238905E+03 0.23041E-03 -0.72072E-04 1664 0.551E-02 0.117E-01 DAV: 4 -0.640083178757E+03 0.60147E-04 -0.86513E-04 1408 0.562E-02 87 F= -.64749070E+03 E0= -.64749070E+03 d E =-.919304E-02 curvature: -2.69 expect dE=-0.772E-01 dE for cont linesearch -0.675E-04 trial: gam= 0.83689 g(F)= 0.287E-01 g(S)= 0.000E+00 ort =-0.304E-02 (trialstep = 0.321E+00) search vector abs. value= 0.282E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640083048336E+03 0.19057E-03 -0.28402E+00 1280 0.284E+00 0.421E-01 DAV: 2 -0.640089321015E+03 -0.62727E-02 -0.68904E-02 1408 0.442E-01 0.199E-01 DAV: 3 -0.640089082169E+03 0.23885E-03 -0.90715E-04 1728 0.604E-02 0.129E-01 DAV: 4 -0.640089033163E+03 0.49006E-04 -0.10560E-03 1408 0.626E-02 0.347E-02 DAV: 5 -0.640089047362E+03 -0.14199E-04 -0.19832E-04 1472 0.255E-02 88 F= -.64749795E+03 E0= -.64749795E+03 d E =-.725042E-02 trial-energy change: -0.007250 1 .order -0.006737 -0.008380 -0.005095 step: 0.5183(harm= 0.8177) dis= 0.01528 next Energy= -647.499643 (dE=-0.894E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640088317102E+03 0.71606E-03 -0.10780E+00 1280 0.175E+00 0.259E-01 DAV: 2 -0.640090744669E+03 -0.24276E-02 -0.26546E-02 1440 0.274E-01 0.122E-01 DAV: 3 -0.640090656216E+03 0.88454E-04 -0.33899E-04 1632 0.370E-02 89 F= -.64750042E+03 E0= -.64750042E+03 d E =-.971742E-02 curvature: -2.81 expect dE=-0.505E-01 dE for cont linesearch -0.679E-03 ZBRENT: increasing intervall opt : 0.9137 next Energy= -647.500662 (dE=-0.996E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640081095315E+03 0.96494E-02 -0.42574E+00 1280 0.348E+00 0.505E-01 DAV: 2 -0.640090181849E+03 -0.90865E-02 -0.99961E-02 1472 0.534E-01 0.244E-01 DAV: 3 -0.640089831889E+03 0.34996E-03 -0.13314E-03 1664 0.726E-02 0.159E-01 DAV: 4 -0.640089751495E+03 0.80394E-04 -0.14868E-03 1408 0.740E-02 0.412E-02 DAV: 5 -0.640089774889E+03 -0.23394E-04 -0.28944E-04 1568 0.305E-02 90 F= -.64750127E+03 E0= -.64750127E+03 d E =-.105666E-01 curvature: -1.01 expect dE=-0.477E-01 dE for cont linesearch -0.747E-04 trial: gam= 1.83124 g(F)= 0.474E-01 g(S)= 0.000E+00 ort =-0.457E-02 (trialstep = 0.127E+00) search vector abs. value= 0.976E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640089697003E+03 0.54492E-04 -0.15170E+00 1280 0.204E+00 0.306E-01 DAV: 2 -0.640093103925E+03 -0.34069E-02 -0.37095E-02 1472 0.317E-01 0.145E-01 DAV: 3 -0.640092980930E+03 0.12300E-03 -0.44684E-04 1664 0.418E-02 0.946E-02 DAV: 4 -0.640092967815E+03 0.13115E-04 -0.57772E-04 1344 0.449E-02 91 F= -.64750539E+03 E0= -.64750539E+03 d E =-.412215E-02 trial-energy change: -0.004122 1 .order -0.003835 -0.004951 -0.002719 step: 0.2814(harm= 0.2814) dis= 0.01427 next Energy= -647.506759 (dE=-0.549E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640089851232E+03 0.31297E-02 -0.22571E+00 1280 0.249E+00 0.373E-01 DAV: 2 -0.640094829322E+03 -0.49781E-02 -0.54529E-02 1472 0.385E-01 0.178E-01 DAV: 3 -0.640094648333E+03 0.18099E-03 -0.67331E-04 1664 0.512E-02 0.116E-01 DAV: 4 -0.640094625387E+03 0.22946E-04 -0.85586E-04 1440 0.548E-02 92 F= -.64750819E+03 E0= -.64750819E+03 d E =-.692119E-02 curvature: -3.52 expect dE=-0.765E-01 dE for cont linesearch -0.105E-03 ZBRENT: extrapolating opt : 0.3332 next Energy= -647.508328 (dE=-0.706E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640094134397E+03 0.51394E-03 -0.25677E-01 1312 0.839E-01 0.137E-01 DAV: 2 -0.640094693735E+03 -0.55934E-03 -0.63759E-03 1472 0.132E-01 0.588E-02 DAV: 3 -0.640094682643E+03 0.11092E-04 -0.77097E-05 1088 0.187E-02 93 F= -.64750863E+03 E0= -.64750863E+03 d E =-.736383E-02 curvature: -4.70 expect dE=-0.974E-01 dE for cont linesearch -0.214E-03 ZBRENT: increasing intervall opt : 0.4369 next Energy= -647.509455 (dE=-0.819E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640091957636E+03 0.27361E-02 -0.10007E+00 1280 0.166E+00 0.244E-01 DAV: 2 -0.640094101300E+03 -0.21437E-02 -0.23521E-02 1472 0.253E-01 0.119E-01 DAV: 3 -0.640094025466E+03 0.75834E-04 -0.29555E-04 1600 0.334E-02 94 F= -.64750875E+03 E0= -.64750875E+03 d E =-.748114E-02 curvature: -18.09 expect dE=-0.401E+00 dE for cont linesearch -0.683E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3875 next Energy= -647.508899 (dE=-0.763E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640093919621E+03 0.18168E-03 -0.24068E-01 1280 0.814E-01 0.115E-01 DAV: 2 -0.640094533777E+03 -0.61416E-03 -0.64659E-03 1440 0.131E-01 0.624E-02 DAV: 3 -0.640094503707E+03 0.30070E-04 -0.61257E-05 1088 0.170E-02 95 F= -.64750886E+03 E0= -.64750886E+03 d E =-.758973E-02 curvature: -3.97 expect dE=-0.838E-01 dE for cont linesearch -0.159E-06 trial: gam= 0.06378 g(F)= 0.211E-01 g(S)= 0.000E+00 ort = 0.198E-03 (trialstep = 0.179E+00) search vector abs. value= 0.251E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640097322728E+03 -0.27890E-02 -0.10047E-01 1440 0.578E-01 0.760E-02 DAV: 2 -0.640097535750E+03 -0.21302E-03 -0.28053E-03 1472 0.939E-02 0.473E-02 DAV: 3 -0.640097510612E+03 0.25137E-04 -0.69115E-05 1024 0.176E-02 96 F= -.64751188E+03 E0= -.64751188E+03 d E =-.301773E-02 trial-energy change: -0.003018 1 .order -0.003039 -0.003777 -0.002301 step: 0.4580(harm= 0.4580) dis= 0.00320 next Energy= -647.513690 (dE=-0.483E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640098756755E+03 -0.12210E-02 -0.23799E-01 1504 0.889E-01 0.119E-01 DAV: 2 -0.640099195252E+03 -0.43850E-03 -0.61303E-03 1440 0.138E-01 0.752E-02 DAV: 3 -0.640099132715E+03 0.62537E-04 -0.17296E-04 1408 0.270E-02 97 F= -.64751351E+03 E0= -.64751351E+03 d E =-.465462E-02 curvature: -0.27 expect dE=-0.540E-02 dE for cont linesearch -0.425E-05 trial: gam= 0.97216 g(F)= 0.198E-01 g(S)= 0.000E+00 ort =-0.626E-03 (trialstep = 0.139E+00) search vector abs. value= 0.423E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640101573465E+03 -0.23782E-02 -0.10083E-01 1408 0.580E-01 0.741E-02 DAV: 2 -0.640101756935E+03 -0.18347E-03 -0.21968E-03 1536 0.831E-02 0.423E-02 DAV: 3 -0.640101741538E+03 0.15397E-04 -0.32181E-05 1056 0.131E-02 98 F= -.64751604E+03 E0= -.64751604E+03 d E =-.252679E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002527 1 .order -0.002550 -0.002676 -0.002424 step: 0.5565(harm= 1.4784) dis= 0.00354 next Energy= -647.527729 (dE=-0.142E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640106302039E+03 -0.45451E-02 -0.91084E-01 1280 0.174E+00 0.213E-01 DAV: 2 -0.640108078080E+03 -0.17760E-02 -0.20431E-02 1504 0.252E-01 0.116E-01 DAV: 3 -0.640107944794E+03 0.13329E-03 -0.28557E-04 1504 0.365E-02 0.776E-02 DAV: 4 -0.640107893807E+03 0.50987E-04 -0.43646E-04 1408 0.419E-02 99 F= -.64752194E+03 E0= -.64752194E+03 d E =-.842973E-02 curvature: -0.86 expect dE=-0.145E-01 dE for cont linesearch -0.219E-02 ZBRENT: increasing intervall opt : 1.3912 next Energy= -647.524774 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640106284305E+03 0.16605E-02 -0.36868E+00 1280 0.351E+00 0.434E-01 DAV: 2 -0.640113735594E+03 -0.74513E-02 -0.84910E-02 1472 0.513E-01 0.233E-01 DAV: 3 -0.640113186833E+03 0.54876E-03 -0.11931E-03 1664 0.752E-02 0.156E-01 DAV: 4 -0.640112947891E+03 0.23894E-03 -0.18307E-03 1472 0.861E-02 0.452E-02 DAV: 5 -0.640112975184E+03 -0.27293E-04 -0.36242E-04 1504 0.352E-02 100 F= -.64752651E+03 E0= -.64752651E+03 d E =-.129985E-01 curvature: -1.11 expect dE=-0.549E-01 dE for cont linesearch -0.391E-05 trial: gam= 2.29760 g(F)= 0.496E-01 g(S)= 0.000E+00 ort =-0.387E-03 (trialstep = 0.608E-01) search vector abs. value= 0.271E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640115586617E+03 -0.26387E-02 -0.12709E-01 1408 0.647E-01 0.908E-02 DAV: 2 -0.640115860102E+03 -0.27348E-03 -0.32050E-03 1600 0.983E-02 0.428E-02 DAV: 3 -0.640115847191E+03 0.12911E-04 -0.48398E-05 1056 0.160E-02 101 F= -.64752928E+03 E0= -.64752928E+03 d E =-.277069E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002771 1 .order -0.002771 -0.002959 -0.002583 step: 0.2432(harm= 0.4777) dis= 0.00369 next Energy= -647.538140 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640120104090E+03 -0.42440E-02 -0.11355E+00 1280 0.193E+00 0.247E-01 DAV: 2 -0.640122347094E+03 -0.22430E-02 -0.26392E-02 1504 0.284E-01 0.132E-01 DAV: 3 -0.640122179498E+03 0.16760E-03 -0.42655E-04 1600 0.433E-02 0.871E-02 DAV: 4 -0.640122111359E+03 0.68139E-04 -0.42764E-04 1376 0.414E-02 102 F= -.64753524E+03 E0= -.64753524E+03 d E =-.872662E-02 curvature: -0.91 expect dE=-0.142E-01 dE for cont linesearch -0.155E-02 ZBRENT: increasing intervall opt : 0.6079 next Energy= -647.535408 (dE=-0.890E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640115966282E+03 0.62132E-02 -0.45790E+00 1280 0.388E+00 0.503E-01 DAV: 2 -0.640125228783E+03 -0.92625E-02 -0.10837E-01 1536 0.574E-01 0.259E-01 DAV: 3 -0.640124545120E+03 0.68366E-03 -0.17328E-03 1664 0.873E-02 0.171E-01 DAV: 4 -0.640124233192E+03 0.31193E-03 -0.16025E-03 1440 0.801E-02 0.520E-02 DAV: 5 -0.640124280215E+03 -0.47023E-04 -0.36897E-04 1568 0.341E-02 103 F= -.64753677E+03 E0= -.64753677E+03 d E =-.102610E-01 curvature: -0.10 expect dE=-0.311E-02 dE for cont linesearch -0.762E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4618 next Energy= -647.537821 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640123744852E+03 0.48834E-03 -0.73454E-01 1280 0.155E+00 0.190E-01 DAV: 2 -0.640125241818E+03 -0.14970E-02 -0.17087E-02 1536 0.229E-01 0.109E-01 DAV: 3 -0.640125142222E+03 0.99596E-04 -0.27550E-04 1536 0.346E-02 104 F= -.64753789E+03 E0= -.64753789E+03 d E =-.113800E-01 curvature: -1.38 expect dE=-0.222E-01 dE for cont linesearch -0.173E-05 trial: gam= 0.30756 g(F)= 0.161E-01 g(S)= 0.000E+00 ort = 0.583E-03 (trialstep = 0.141E+00) search vector abs. value= 0.421E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640127021656E+03 -0.17798E-02 -0.10961E-01 1504 0.608E-01 0.774E-02 DAV: 2 -0.640127303177E+03 -0.28152E-03 -0.30054E-03 1568 0.964E-02 0.387E-02 DAV: 3 -0.640127288622E+03 0.14555E-04 -0.34604E-05 1088 0.131E-02 105 F= -.64753996E+03 E0= -.64753996E+03 d E =-.206878E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002069 1 .order -0.002112 -0.002296 -0.001928 step: 0.5639(harm= 0.8786) dis= 0.00427 next Energy= -647.545045 (dE=-0.715E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640129857362E+03 -0.25542E-02 -0.93139E-01 1280 0.177E+00 0.219E-01 DAV: 2 -0.640131726862E+03 -0.18695E-02 -0.21738E-02 1472 0.264E-01 0.118E-01 DAV: 3 -0.640131590418E+03 0.13644E-03 -0.32673E-04 1504 0.382E-02 0.783E-02 DAV: 4 -0.640131528914E+03 0.61505E-04 -0.41180E-04 1376 0.414E-02 106 F= -.64754396E+03 E0= -.64754396E+03 d E =-.607403E-02 curvature: -0.93 expect dE=-0.131E-01 dE for cont linesearch -0.462E-03 ZBRENT: increasing intervall opt : 1.4098 next Energy= -647.540139 (dE=-0.225E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640122792527E+03 0.87979E-02 -0.37628E+00 1280 0.356E+00 0.449E-01 DAV: 2 -0.640130603473E+03 -0.78109E-02 -0.90315E-02 1536 0.538E-01 0.234E-01 DAV: 3 -0.640130044080E+03 0.55939E-03 -0.13176E-03 1600 0.768E-02 0.156E-01 DAV: 4 -0.640129773968E+03 0.27011E-03 -0.16581E-03 1472 0.833E-02 0.451E-02 DAV: 5 -0.640129805553E+03 -0.31585E-04 -0.35824E-04 1536 0.348E-02 107 F= -.64754176E+03 E0= -.64754176E+03 d E =-.387145E-02 curvature: 7.70 expect dE= 0.618E+00 dE for cont linesearch 0.191E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8253 next Energy= -647.544562 (dE=-0.667E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640129052936E+03 0.72103E-03 -0.17946E+00 1280 0.246E+00 0.297E-01 DAV: 2 -0.640132780582E+03 -0.37276E-02 -0.42312E-02 1536 0.370E-01 0.165E-01 DAV: 3 -0.640132513858E+03 0.26672E-03 -0.61398E-04 1568 0.517E-02 0.111E-01 DAV: 4 -0.640132403560E+03 0.11030E-03 -0.77057E-04 1504 0.558E-02 0.318E-02 DAV: 5 -0.640132422825E+03 -0.19265E-04 -0.16389E-04 1376 0.235E-02 108 F= -.64754471E+03 E0= -.64754471E+03 d E =-.682113E-02 curvature: -0.24 expect dE=-0.626E-02 dE for cont linesearch -0.953E-06 trial: gam= 1.58692 g(F)= 0.260E-01 g(S)= 0.000E+00 ort = 0.409E-03 (trialstep = 0.877E-01) search vector abs. value= 0.133E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640134403939E+03 -0.20004E-02 -0.11163E-01 1440 0.602E-01 0.701E-02 DAV: 2 -0.640134633328E+03 -0.22939E-03 -0.25266E-03 1504 0.881E-02 0.426E-02 DAV: 3 -0.640134616782E+03 0.16546E-04 -0.29311E-05 1056 0.123E-02 109 F= -.64754690E+03 E0= -.64754690E+03 d E =-.219046E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002190 1 .order -0.002198 -0.002341 -0.002055 step: 0.3509(harm= 0.7162) dis= 0.00421 next Energy= -647.554270 (dE=-0.956E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640137424842E+03 -0.27915E-02 -0.99560E-01 1280 0.180E+00 0.226E-01 DAV: 2 -0.640139455273E+03 -0.20304E-02 -0.22855E-02 1504 0.264E-01 0.121E-01 DAV: 3 -0.640139324032E+03 0.13124E-03 -0.32644E-04 1568 0.380E-02 0.803E-02 DAV: 4 -0.640139278030E+03 0.46001E-04 -0.42354E-04 1408 0.402E-02 110 F= -.64755155E+03 E0= -.64755155E+03 d E =-.684161E-02 curvature: -1.19 expect dE=-0.851E-02 dE for cont linesearch -0.108E-02 ZBRENT: increasing intervall opt : 0.8772 next Energy= -647.550849 (dE=-0.614E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640132475216E+03 0.68488E-02 -0.40320E+00 1280 0.362E+00 0.462E-01 DAV: 2 -0.640140972155E+03 -0.84969E-02 -0.94969E-02 1472 0.538E-01 0.246E-01 DAV: 3 -0.640140419022E+03 0.55313E-03 -0.13565E-03 1696 0.786E-02 0.162E-01 DAV: 4 -0.640140197950E+03 0.22107E-03 -0.18397E-03 1504 0.841E-02 0.470E-02 DAV: 5 -0.640140222818E+03 -0.24868E-04 -0.34768E-04 1504 0.353E-02 111 F= -.64755248E+03 E0= -.64755248E+03 d E =-.776908E-02 curvature: 0.77 expect dE= 0.162E-01 dE for cont linesearch 0.424E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6473 next Energy= -647.553466 (dE=-0.875E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640139681139E+03 0.51681E-03 -0.76836E-01 1280 0.158E+00 0.191E-01 DAV: 2 -0.640141284183E+03 -0.16030E-02 -0.17679E-02 1536 0.233E-01 0.110E-01 DAV: 3 -0.640141178747E+03 0.10544E-03 -0.24373E-04 1472 0.328E-02 0.740E-02 DAV: 4 -0.640141149489E+03 0.29258E-04 -0.36609E-04 1440 0.368E-02 112 F= -.64755341E+03 E0= -.64755341E+03 d E =-.870274E-02 curvature: -1.79 expect dE=-0.158E-01 dE for cont linesearch -0.509E-04 ZBRENT: interpolating opt : 0.6898 next Energy= -647.553456 (dE=-0.874E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640141101986E+03 0.76761E-04 -0.25833E-02 1504 0.291E-01 0.302E-02 DAV: 2 -0.640141158510E+03 -0.56524E-04 -0.58923E-04 1536 0.430E-02 113 F= -.64755342E+03 E0= -.64755342E+03 d E =-.871039E-02 curvature: -1.46 expect dE=-0.149E-01 dE for cont linesearch -0.172E-04 trial: gam= 0.51773 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.125E-02 (trialstep = 0.208E+00) search vector abs. value= 0.447E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640142103347E+03 -0.10014E-02 -0.21892E-01 1280 0.819E-01 0.108E-01 DAV: 2 -0.640142545622E+03 -0.44228E-03 -0.52398E-03 1504 0.124E-01 0.627E-02 DAV: 3 -0.640142512407E+03 0.33215E-04 -0.67708E-05 1120 0.180E-02 114 F= -.64755496E+03 E0= -.64755496E+03 d E =-.154202E-02 trial-energy change: -0.001542 1 .order -0.001543 -0.001995 -0.001091 step: 0.4595(harm= 0.4595) dis= 0.00295 next Energy= -647.555624 (dE=-0.220E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640142210994E+03 0.33463E-03 -0.31237E-01 1344 0.978E-01 0.134E-01 DAV: 2 -0.640142808761E+03 -0.59777E-03 -0.72993E-03 1536 0.146E-01 0.682E-02 DAV: 3 -0.640142772531E+03 0.36229E-04 -0.10927E-04 1376 0.217E-02 115 F= -.64755545E+03 E0= -.64755545E+03 d E =-.202984E-02 curvature: -1.07 expect dE=-0.970E-02 dE for cont linesearch -0.221E-04 trial: gam= 0.88525 g(F)= 0.905E-02 g(S)= 0.000E+00 ort =-0.959E-03 (trialstep = 0.258E+00) search vector abs. value= 0.424E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640143715397E+03 -0.90664E-03 -0.34743E-01 1280 0.101E+00 0.134E-01 DAV: 2 -0.640144396790E+03 -0.68139E-03 -0.76446E-03 1472 0.148E-01 0.676E-02 DAV: 3 -0.640144366280E+03 0.30510E-04 -0.88071E-05 1184 0.205E-02 116 F= -.64755738E+03 E0= -.64755738E+03 d E =-.192849E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001928 1 .order -0.001954 -0.002119 -0.001788 step: 1.0337(harm= 1.6516) dis= 0.00744 next Energy= -647.562224 (dE=-0.677E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640141110220E+03 0.32866E-02 -0.31485E+00 1280 0.305E+00 0.394E-01 DAV: 2 -0.640147523130E+03 -0.64129E-02 -0.70663E-02 1472 0.451E-01 0.198E-01 DAV: 3 -0.640147219683E+03 0.30345E-03 -0.82826E-04 1728 0.599E-02 0.128E-01 DAV: 4 -0.640147157982E+03 0.61701E-04 -0.10860E-03 1408 0.637E-02 0.308E-02 DAV: 5 -0.640147173657E+03 -0.15675E-04 -0.21154E-04 1472 0.261E-02 117 F= -.64756120E+03 E0= -.64756120E+03 d E =-.574804E-02 curvature: -3.43 expect dE=-0.608E-01 dE for cont linesearch -0.644E-03 ZBRENT: increasing intervall opt : 2.5842 next Energy= -647.559227 (dE=-0.378E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640118884467E+03 0.28274E-01 -0.12695E+01 1280 0.612E+00 0.791E-01 DAV: 2 -0.640145623093E+03 -0.26739E-01 -0.29155E-01 1440 0.914E-01 0.398E-01 DAV: 3 -0.640144327620E+03 0.12955E-02 -0.33016E-03 1760 0.120E-01 0.258E-01 DAV: 4 -0.640143947217E+03 0.38040E-03 -0.46194E-03 1408 0.131E-01 0.632E-02 DAV: 5 -0.640144006769E+03 -0.59552E-04 -0.91364E-04 1600 0.538E-02 118 F= -.64756009E+03 E0= -.64756009E+03 d E =-.464204E-02 curvature: 10.49 expect dE= 0.949E+00 dE for cont linesearch 0.473E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.6421 next Energy= -647.562059 (dE=-0.661E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640138231145E+03 0.57161E-02 -0.46785E+00 1280 0.371E+00 0.464E-01 DAV: 2 -0.640147898263E+03 -0.96671E-02 -0.10591E-01 1440 0.551E-01 0.248E-01 DAV: 3 -0.640147365108E+03 0.53316E-03 -0.12226E-03 1728 0.729E-02 0.162E-01 DAV: 4 -0.640147210531E+03 0.15458E-03 -0.18160E-03 1472 0.817E-02 0.394E-02 DAV: 5 -0.640147237008E+03 -0.26476E-04 -0.36361E-04 1600 0.335E-02 119 F= -.64756207E+03 E0= -.64756207E+03 d E =-.661427E-02 curvature: -1.91 expect dE=-0.722E-01 dE for cont linesearch -0.480E-06 trial: gam= 3.93339 g(F)= 0.379E-01 g(S)= 0.000E+00 ort = 0.103E-03 (trialstep = 0.327E-01) search vector abs. value= 0.694E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640148110316E+03 -0.89978E-03 -0.87410E-02 1408 0.499E-01 0.563E-02 DAV: 2 -0.640148278310E+03 -0.16799E-03 -0.18237E-03 1472 0.714E-02 0.360E-02 DAV: 3 -0.640148266478E+03 0.11832E-04 -0.17448E-05 1120 0.931E-03 120 F= -.64756329E+03 E0= -.64756329E+03 d E =-.122774E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001228 1 .order -0.001232 -0.001250 -0.001213 step: 0.1307(harm= 1.1058) dis= 0.00399 next Energy= -647.583232 (dE=-0.212E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640149493155E+03 -0.12148E-02 -0.78134E-01 1280 0.149E+00 0.196E-01 DAV: 2 -0.640151061388E+03 -0.15682E-02 -0.17201E-02 1472 0.218E-01 0.974E-02 DAV: 3 -0.640150995171E+03 0.66216E-04 -0.19175E-04 1440 0.290E-02 121 F= -.64756662E+03 E0= -.64756662E+03 d E =-.455286E-02 curvature: -1.75 expect dE=-0.424E-01 dE for cont linesearch -0.241E-02 ZBRENT: increasing intervall opt : 0.3266 next Energy= -647.571472 (dE=-0.941E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640149086397E+03 0.19750E-02 -0.31235E+00 1280 0.298E+00 0.395E-01 DAV: 2 -0.640155344107E+03 -0.62577E-02 -0.68551E-02 1440 0.435E-01 0.195E-01 DAV: 3 -0.640155081221E+03 0.26289E-03 -0.80077E-04 1760 0.583E-02 0.125E-01 DAV: 4 -0.640155047149E+03 0.34072E-04 -0.98006E-04 1408 0.591E-02 122 F= -.64757187E+03 E0= -.64757187E+03 d E =-.980501E-02 curvature: -3.52 expect dE=-0.487E-01 dE for cont linesearch -0.115E-02 ZBRENT: increasing intervall opt : 0.7186 next Energy= -647.571535 (dE=-0.947E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640131594390E+03 0.23487E-01 -0.12654E+01 1280 0.601E+00 0.799E-01 DAV: 2 -0.640158042043E+03 -0.26448E-01 -0.28727E-01 1440 0.888E-01 0.393E-01 DAV: 3 -0.640156884700E+03 0.11573E-02 -0.32614E-03 1760 0.118E-01 0.253E-01 DAV: 4 -0.640156621083E+03 0.26362E-03 -0.42835E-03 1408 0.124E-01 0.621E-02 DAV: 5 -0.640156668984E+03 -0.47901E-04 -0.82385E-04 1600 0.506E-02 123 F= -.64757592E+03 E0= -.64757592E+03 d E =-.138571E-01 curvature: 1.03 expect dE= 0.275E-01 dE for cont linesearch 0.576E-05 trial: gam= 0.86131 g(F)= 0.267E-01 g(S)= 0.000E+00 ort =-0.197E-02 (trialstep = 0.170E+00) search vector abs. value= 0.538E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640155335289E+03 0.12858E-02 -0.17864E+00 1280 0.226E+00 0.311E-01 DAV: 2 -0.640159147355E+03 -0.38121E-02 -0.41592E-02 1472 0.337E-01 0.147E-01 DAV: 3 -0.640159009039E+03 0.13832E-03 -0.46523E-04 1600 0.447E-02 0.936E-02 DAV: 4 -0.640159018094E+03 -0.90552E-05 -0.55109E-04 1440 0.446E-02 124 F= -.64757931E+03 E0= -.64757931E+03 d E =-.338646E-02 trial-energy change: -0.003386 1 .order -0.002919 -0.004243 -0.001595 step: 0.2137(harm= 0.2721) dis= 0.00579 next Energy= -647.579523 (dE=-0.360E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640159053592E+03 -0.44553E-04 -0.12123E-01 1344 0.588E-01 0.884E-02 DAV: 2 -0.640159308318E+03 -0.25473E-03 -0.28178E-03 1568 0.876E-02 0.386E-02 DAV: 3 -0.640159305166E+03 0.31520E-05 -0.31160E-05 1056 0.123E-02 125 F= -.64757987E+03 E0= -.64757987E+03 d E =-.394193E-02 curvature: -1.98 expect dE=-0.233E-01 dE for cont linesearch -0.493E-03 ZBRENT: increasing intervall opt : 0.3014 next Energy= -647.581074 (dE=-0.515E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640158662082E+03 0.64624E-03 -0.47062E-01 1280 0.116E+00 0.154E-01 DAV: 2 -0.640159614224E+03 -0.95214E-03 -0.10436E-02 1504 0.169E-01 0.768E-02 DAV: 3 -0.640159577507E+03 0.36717E-04 -0.11478E-04 1312 0.226E-02 126 F= -.64758068E+03 E0= -.64758068E+03 d E =-.475188E-02 curvature: -4.85 expect dE=-0.549E-01 dE for cont linesearch -0.341E-03 ZBRENT: increasing intervall opt : 0.4767 next Energy= -647.580801 (dE=-0.488E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640155266280E+03 0.43479E-02 -0.18827E+00 1280 0.232E+00 0.307E-01 DAV: 2 -0.640159052026E+03 -0.37857E-02 -0.41480E-02 1440 0.337E-01 0.153E-01 DAV: 3 -0.640158898471E+03 0.15356E-03 -0.48366E-04 1664 0.454E-02 0.977E-02 DAV: 4 -0.640158891137E+03 0.73340E-05 -0.58083E-04 1408 0.457E-02 127 F= -.64758107E+03 E0= -.64758107E+03 d E =-.514397E-02 curvature: -1.79 expect dE=-0.387E-01 dE for cont linesearch -0.153E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3847 next Energy= -647.580931 (dE=-0.501E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640158430110E+03 0.46836E-03 -0.51916E-01 1280 0.122E+00 0.148E-01 DAV: 2 -0.640159513733E+03 -0.10836E-02 -0.11650E-02 1504 0.179E-01 0.836E-02 DAV: 3 -0.640159457826E+03 0.55907E-04 -0.11736E-04 1248 0.228E-02 128 F= -.64758107E+03 E0= -.64758107E+03 d E =-.514414E-02 curvature: -2.99 expect dE=-0.433E-01 dE for cont linesearch -0.515E-04 ZBRENT: interpolating opt : 0.4411 next Energy= -647.581180 (dE=-0.526E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640158738971E+03 0.77476E-03 -0.20435E-01 1344 0.766E-01 0.967E-02 DAV: 2 -0.640159222336E+03 -0.48336E-03 -0.51316E-03 1536 0.118E-01 0.527E-02 DAV: 3 -0.640159196349E+03 0.25987E-04 -0.45640E-05 1120 0.150E-02 129 F= -.64758115E+03 E0= -.64758115E+03 d E =-.522985E-02 curvature: -6.53 expect dE=-0.118E+00 dE for cont linesearch -0.951E-06 trial: gam= 0.66775 g(F)= 0.181E-01 g(S)= 0.000E+00 ort = 0.280E-03 (trialstep = 0.224E+00) search vector abs. value= 0.259E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640158608848E+03 0.61349E-03 -0.15574E+00 1280 0.209E+00 0.277E-01 DAV: 2 -0.640161711753E+03 -0.31029E-02 -0.34228E-02 1472 0.306E-01 0.139E-01 DAV: 3 -0.640161571500E+03 0.14025E-03 -0.37942E-04 1600 0.406E-02 0.878E-02 DAV: 4 -0.640161557339E+03 0.14161E-04 -0.50358E-04 1408 0.427E-02 130 F= -.64758453E+03 E0= -.64758453E+03 d E =-.338145E-02 trial-energy change: -0.003381 1 .order -0.003098 -0.004099 -0.002097 step: 0.4589(harm= 0.4589) dis= 0.00878 next Energy= -647.585350 (dE=-0.420E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640159254375E+03 0.23171E-02 -0.17334E+00 1280 0.221E+00 0.299E-01 DAV: 2 -0.640162816469E+03 -0.35621E-02 -0.39212E-02 1472 0.327E-01 0.146E-01 DAV: 3 -0.640162663087E+03 0.15338E-03 -0.43276E-04 1600 0.436E-02 0.922E-02 DAV: 4 -0.640162650515E+03 0.12571E-04 -0.57489E-04 1376 0.456E-02 131 F= -.64758670E+03 E0= -.64758670E+03 d E =-.555064E-02 curvature: -3.24 expect dE=-0.419E-01 dE for cont linesearch -0.131E-03 ZBRENT: increasing intervall opt : 0.9285 next Energy= -647.585349 (dE=-0.420E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640146604624E+03 0.16058E-01 -0.69206E+00 1280 0.441E+00 0.587E-01 DAV: 2 -0.640160878563E+03 -0.14274E-01 -0.15576E-01 1472 0.652E-01 0.293E-01 DAV: 3 -0.640160214771E+03 0.66379E-03 -0.17148E-03 1728 0.866E-02 0.186E-01 DAV: 4 -0.640160089048E+03 0.12572E-03 -0.23211E-03 1440 0.917E-02 0.439E-02 DAV: 5 -0.640160112945E+03 -0.23897E-04 -0.44651E-04 1504 0.375E-02 132 F= -.64758634E+03 E0= -.64758634E+03 d E =-.518579E-02 curvature: 33.41 expect dE= 0.151E+01 dE for cont linesearch 0.851E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5929 next Energy= -647.586921 (dE=-0.577E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640155909606E+03 0.41794E-02 -0.35230E+00 1280 0.315E+00 0.404E-01 DAV: 2 -0.640163095811E+03 -0.71862E-02 -0.78749E-02 1440 0.465E-01 0.214E-01 DAV: 3 -0.640162713999E+03 0.38181E-03 -0.86102E-04 1664 0.611E-02 0.137E-01 DAV: 4 -0.640162626830E+03 0.87168E-04 -0.12943E-03 1440 0.678E-02 0.322E-02 DAV: 5 -0.640162641923E+03 -0.15092E-04 -0.24928E-04 1504 0.276E-02 133 F= -.64758731E+03 E0= -.64758731E+03 d E =-.615897E-02 curvature: -0.85 expect dE=-0.152E-01 dE for cont linesearch -0.261E-04 trial: gam= 0.83798 g(F)= 0.178E-01 g(S)= 0.000E+00 ort = 0.281E-02 (trialstep = 0.298E+00) search vector abs. value= 0.204E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640161919540E+03 0.70729E-03 -0.20044E+00 1280 0.240E+00 0.310E-01 DAV: 2 -0.640166030378E+03 -0.41108E-02 -0.45073E-02 1408 0.354E-01 0.163E-01 DAV: 3 -0.640165829114E+03 0.20126E-03 -0.50871E-04 1664 0.470E-02 0.104E-01 DAV: 4 -0.640165785171E+03 0.43943E-04 -0.70456E-04 1472 0.512E-02 134 F= -.64759168E+03 E0= -.64759168E+03 d E =-.436636E-02 trial-energy change: -0.004366 1 .order -0.003975 -0.006019 -0.001931 step: 0.4386(harm= 0.4386) dis= 0.00769 next Energy= -647.591743 (dE=-0.443E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640165319720E+03 0.50939E-03 -0.45266E-01 1344 0.114E+00 0.164E-01 DAV: 2 -0.640166249887E+03 -0.93017E-03 -0.10481E-02 1440 0.171E-01 0.752E-02 DAV: 3 -0.640166218578E+03 0.31309E-04 -0.11816E-04 1248 0.237E-02 135 F= -.64759269E+03 E0= -.64759269E+03 d E =-.537954E-02 curvature: -2.22 expect dE=-0.229E-01 dE for cont linesearch -0.280E-03 ZBRENT: increasing intervall opt : 0.7201 next Energy= -647.593723 (dE=-0.641E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640162053646E+03 0.41962E-02 -0.17735E+00 1280 0.225E+00 0.304E-01 DAV: 2 -0.640165612297E+03 -0.35587E-02 -0.39420E-02 1440 0.332E-01 0.151E-01 DAV: 3 -0.640165467426E+03 0.14487E-03 -0.46704E-04 1632 0.449E-02 0.952E-02 DAV: 4 -0.640165454023E+03 0.13403E-04 -0.55666E-04 1344 0.456E-02 136 F= -.64759309E+03 E0= -.64759309E+03 d E =-.577789E-02 curvature: -8.18 expect dE=-0.233E+00 dE for cont linesearch -0.115E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5755 next Energy= -647.593039 (dE=-0.573E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640165240616E+03 0.22681E-03 -0.46886E-01 1280 0.116E+00 0.143E-01 DAV: 2 -0.640166210797E+03 -0.97018E-03 -0.10528E-02 1408 0.172E-01 0.804E-02 DAV: 3 -0.640166158323E+03 0.52474E-04 -0.10406E-04 1216 0.221E-02 137 F= -.64759320E+03 E0= -.64759320E+03 d E =-.588417E-02 curvature: -2.47 expect dE=-0.431E-01 dE for cont linesearch -0.421E-04 trial: gam= 1.06334 g(F)= 0.175E-01 g(S)= 0.000E+00 ort = 0.187E-02 (trialstep = 0.286E+00) search vector abs. value= 0.252E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640164677424E+03 0.15334E-02 -0.21381E+00 1280 0.248E+00 0.330E-01 DAV: 2 -0.640169361715E+03 -0.46843E-02 -0.50309E-02 1440 0.372E-01 0.170E-01 DAV: 3 -0.640169146556E+03 0.21516E-03 -0.55670E-04 1664 0.488E-02 0.110E-01 DAV: 4 -0.640169096006E+03 0.50550E-04 -0.79439E-04 1376 0.541E-02 138 F= -.64759742E+03 E0= -.64759742E+03 d E =-.422588E-02 trial-energy change: -0.004226 1 .order -0.003886 -0.005564 -0.002207 step: 0.4739(harm= 0.4739) dis= 0.00944 next Energy= -647.597807 (dE=-0.461E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640167909803E+03 0.12368E-02 -0.92149E-01 1280 0.163E+00 0.232E-01 DAV: 2 -0.640169848363E+03 -0.19386E-02 -0.21361E-02 1440 0.243E-01 0.109E-01 DAV: 3 -0.640169781618E+03 0.66745E-04 -0.25822E-04 1536 0.333E-02 139 F= -.64759896E+03 E0= -.64759896E+03 d E =-.575947E-02 curvature: -3.07 expect dE=-0.392E-01 dE for cont linesearch -0.314E-03 ZBRENT: increasing intervall opt : 0.8499 next Energy= -647.599875 (dE=-0.668E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640161378221E+03 0.84701E-02 -0.36215E+00 1280 0.322E+00 0.441E-01 DAV: 2 -0.640168814378E+03 -0.74362E-02 -0.81030E-02 1440 0.474E-01 0.218E-01 DAV: 3 -0.640168524388E+03 0.28999E-03 -0.96889E-04 1664 0.639E-02 0.139E-01 DAV: 4 -0.640168490538E+03 0.33850E-04 -0.11741E-03 1408 0.658E-02 0.339E-02 DAV: 5 -0.640168504186E+03 -0.13649E-04 -0.21950E-04 1536 0.269E-02 140 F= -.64759938E+03 E0= -.64759938E+03 d E =-.618036E-02 curvature: -8.98 expect dE=-0.344E+00 dE for cont linesearch -0.488E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6914 next Energy= -647.599670 (dE=-0.647E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640168194043E+03 0.29649E-03 -0.64854E-01 1280 0.136E+00 0.176E-01 DAV: 2 -0.640169536616E+03 -0.13426E-02 -0.14470E-02 1440 0.200E-01 0.949E-02 DAV: 3 -0.640169473355E+03 0.63261E-04 -0.16111E-04 1376 0.265E-02 141 F= -.64759963E+03 E0= -.64759963E+03 d E =-.643325E-02 curvature: -5.40 expect dE=-0.134E+00 dE for cont linesearch -0.465E-05 trial: gam= 1.51518 g(F)= 0.249E-01 g(S)= 0.000E+00 ort = 0.466E-03 (trialstep = 0.153E+00) search vector abs. value= 0.605E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640168715806E+03 0.82081E-03 -0.15170E+00 1280 0.208E+00 0.276E-01 DAV: 2 -0.640172081664E+03 -0.33659E-02 -0.35935E-02 1408 0.316E-01 0.144E-01 DAV: 3 -0.640171918842E+03 0.16282E-03 -0.38129E-04 1728 0.410E-02 0.933E-02 DAV: 4 -0.640171874406E+03 0.44436E-04 -0.60102E-04 1344 0.470E-02 142 F= -.64760316E+03 E0= -.64760316E+03 d E =-.353482E-02 trial-energy change: -0.003535 1 .order -0.003234 -0.003918 -0.002551 step: 0.4383(harm= 0.4383) dis= 0.01348 next Energy= -647.605244 (dE=-0.561E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640163770359E+03 0.81485E-02 -0.52248E+00 1280 0.386E+00 0.530E-01 DAV: 2 -0.640174870460E+03 -0.11100E-01 -0.11978E-01 1408 0.577E-01 0.262E-01 DAV: 3 -0.640174403884E+03 0.46658E-03 -0.13407E-03 1696 0.769E-02 0.168E-01 DAV: 4 -0.640174325264E+03 0.78621E-04 -0.18821E-03 1440 0.832E-02 0.418E-02 DAV: 5 -0.640174340268E+03 -0.15004E-04 -0.34656E-04 1536 0.337E-02 143 F= -.64760776E+03 E0= -.64760776E+03 d E =-.812717E-02 curvature: -5.18 expect dE=-0.900E-01 dE for cont linesearch -0.778E-03 ZBRENT: increasing intervall opt : 1.0092 next Energy= -647.609121 (dE=-0.949E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640127200038E+03 0.47125E-01 -0.20833E+01 1280 0.772E+00 0.105E+00 DAV: 2 -0.640172047732E+03 -0.44848E-01 -0.48056E-01 1408 0.115E+00 0.527E-01 DAV: 3 -0.640170074162E+03 0.19736E-02 -0.53237E-03 1728 0.153E-01 0.338E-01 DAV: 4 -0.640169610537E+03 0.46362E-03 -0.77761E-03 1440 0.168E-01 0.852E-02 DAV: 5 -0.640169668457E+03 -0.57920E-04 -0.14320E-03 1536 0.684E-02 0.636E-02 DAV: 6 -0.640169656482E+03 0.11975E-04 -0.24319E-04 1344 0.296E-02 144 F= -.64760736E+03 E0= -.64760736E+03 d E =-.773438E-02 curvature: -9.09 expect dE=-0.603E+00 dE for cont linesearch -0.146E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7191 next Energy= -647.609095 (dE=-0.947E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640162985279E+03 0.66832E-02 -0.53712E+00 1280 0.392E+00 0.520E-01 DAV: 2 -0.640174262837E+03 -0.11278E-01 -0.12144E-01 1440 0.582E-01 0.270E-01 DAV: 3 -0.640173726715E+03 0.53612E-03 -0.13606E-03 1696 0.770E-02 0.173E-01 DAV: 4 -0.640173608933E+03 0.11778E-03 -0.20108E-03 1440 0.858E-02 0.425E-02 DAV: 5 -0.640173630503E+03 -0.21571E-04 -0.38090E-04 1568 0.348E-02 145 F= -.64760915E+03 E0= -.64760915E+03 d E =-.952179E-02 curvature: -8.35 expect dE=-0.274E+00 dE for cont linesearch -0.403E-06 trial: gam= 1.19088 g(F)= 0.328E-01 g(S)= 0.000E+00 ort =-0.171E-03 (trialstep = 0.181E+00) search vector abs. value= 0.891E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640170735480E+03 0.28735E-02 -0.29892E+00 1280 0.292E+00 0.387E-01 DAV: 2 -0.640177011270E+03 -0.62758E-02 -0.67476E-02 1472 0.434E-01 0.202E-01 DAV: 3 -0.640176716074E+03 0.29520E-03 -0.73407E-04 1696 0.563E-02 0.130E-01 DAV: 4 -0.640176642424E+03 0.73650E-04 -0.11192E-03 1408 0.640E-02 0.307E-02 DAV: 5 -0.640176653984E+03 -0.11560E-04 -0.21748E-04 1600 0.258E-02 146 F= -.64761389E+03 E0= -.64761389E+03 d E =-.474141E-02 trial-energy change: -0.004741 1 .order -0.004815 -0.005894 -0.003736 step: 0.4940(harm= 0.4940) dis= 0.01964 next Energy= -647.617201 (dE=-0.805E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640159103435E+03 0.17539E-01 -0.89725E+00 1280 0.507E+00 0.694E-01 DAV: 2 -0.640178401924E+03 -0.19298E-01 -0.20707E-01 1440 0.759E-01 0.345E-01 DAV: 3 -0.640177603175E+03 0.79875E-03 -0.22600E-03 1664 0.991E-02 0.222E-01 DAV: 4 -0.640177438750E+03 0.16443E-03 -0.32558E-03 1440 0.109E-01 0.543E-02 DAV: 5 -0.640177465729E+03 -0.26979E-04 -0.60693E-04 1568 0.439E-02 147 F= -.64761769E+03 E0= -.64761769E+03 d E =-.853815E-02 curvature: -6.75 expect dE=-0.189E+00 dE for cont linesearch -0.141E-04 trial: gam= 0.74414 g(F)= 0.280E-01 g(S)= 0.000E+00 ort = 0.137E-02 (trialstep = 0.243E+00) search vector abs. value= 0.523E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640175094629E+03 0.23441E-02 -0.30328E+00 1280 0.295E+00 0.416E-01 DAV: 2 -0.640181684011E+03 -0.65894E-02 -0.71023E-02 1472 0.445E-01 0.201E-01 DAV: 3 -0.640181441786E+03 0.24222E-03 -0.80309E-04 1664 0.583E-02 0.128E-01 DAV: 4 -0.640181419596E+03 0.22191E-04 -0.10357E-03 1440 0.617E-02 0.317E-02 DAV: 5 -0.640181432025E+03 -0.12430E-04 -0.18632E-04 1312 0.249E-02 148 F= -.64762328E+03 E0= -.64762328E+03 d E =-.559422E-02 trial-energy change: -0.005594 1 .order -0.005578 -0.007064 -0.004091 step: 0.5785(harm= 0.5785) dis= 0.01943 next Energy= -647.626081 (dE=-0.839E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640170475544E+03 0.10944E-01 -0.57332E+00 1280 0.405E+00 0.562E-01 DAV: 2 -0.640182837961E+03 -0.12362E-01 -0.13296E-01 1440 0.609E-01 0.278E-01 DAV: 3 -0.640182340864E+03 0.49710E-03 -0.14884E-03 1696 0.793E-02 0.178E-01 DAV: 4 -0.640182252232E+03 0.88631E-04 -0.20070E-03 1408 0.858E-02 0.434E-02 DAV: 5 -0.640182275162E+03 -0.22929E-04 -0.37494E-04 1600 0.347E-02 149 F= -.64762637E+03 E0= -.64762637E+03 d E =-.867588E-02 curvature: -5.22 expect dE=-0.159E+00 dE for cont linesearch -0.626E-05 trial: gam= 1.11833 g(F)= 0.305E-01 g(S)= 0.000E+00 ort = 0.792E-03 (trialstep = 0.237E+00) search vector abs. value= 0.687E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640178961312E+03 0.32909E-02 -0.37496E+00 1280 0.325E+00 0.453E-01 DAV: 2 -0.640186981178E+03 -0.80199E-02 -0.85999E-02 1408 0.489E-01 0.227E-01 DAV: 3 -0.640186644625E+03 0.33655E-03 -0.94759E-04 1664 0.649E-02 0.144E-01 DAV: 4 -0.640186609737E+03 0.34888E-04 -0.13735E-03 1440 0.705E-02 0.360E-02 DAV: 5 -0.640186623658E+03 -0.13921E-04 -0.24445E-04 1440 0.287E-02 150 F= -.64763249E+03 E0= -.64763249E+03 d E =-.612284E-02 trial-energy change: -0.006123 1 .order -0.005959 -0.007418 -0.004499 step: 0.6013(harm= 0.6013) dis= 0.02244 next Energy= -647.635791 (dE=-0.943E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640169869033E+03 0.16741E-01 -0.88959E+00 1280 0.501E+00 0.691E-01 DAV: 2 -0.640188829253E+03 -0.18960E-01 -0.20296E-01 1408 0.753E-01 0.351E-01 DAV: 3 -0.640187987744E+03 0.84151E-03 -0.22247E-03 1664 0.997E-02 0.224E-01 DAV: 4 -0.640187842835E+03 0.14491E-03 -0.33598E-03 1408 0.110E-01 0.559E-02 DAV: 5 -0.640187870595E+03 -0.27760E-04 -0.60774E-04 1600 0.448E-02 151 F= -.64763649E+03 E0= -.64763649E+03 d E =-.101248E-01 curvature: -6.59 expect dE=-0.139E+00 dE for cont linesearch -0.127E-04 trial: gam= 0.63877 g(F)= 0.212E-01 g(S)= 0.000E+00 ort = 0.115E-02 (trialstep = 0.310E+00) search vector abs. value= 0.303E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640185268095E+03 0.25747E-02 -0.26316E+00 1280 0.271E+00 0.389E-01 DAV: 2 -0.640190896198E+03 -0.56281E-02 -0.61552E-02 1472 0.412E-01 0.196E-01 DAV: 3 -0.640190654107E+03 0.24209E-03 -0.76732E-04 1632 0.583E-02 0.124E-01 DAV: 4 -0.640190634347E+03 0.19761E-04 -0.91292E-04 1408 0.568E-02 152 F= -.64764108E+03 E0= -.64764108E+03 d E =-.458711E-02 trial-energy change: -0.004587 1 .order -0.003899 -0.006775 -0.001023 step: 0.3403(harm= 0.3646) dis= 0.00830 next Energy= -647.641129 (dE=-0.464E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640190592575E+03 0.61533E-04 -0.27404E-02 1408 0.276E-01 0.532E-02 DAV: 2 -0.640190656976E+03 -0.64401E-04 -0.69743E-04 1568 0.443E-02 153 F= -.64764128E+03 E0= -.64764128E+03 d E =-.479141E-02 curvature: -2.03 expect dE=-0.164E-01 dE for cont linesearch -0.169E-03 ZBRENT: increasing intervall opt : 0.4019 next Energy= -647.641696 (dE=-0.521E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640190316501E+03 0.27607E-03 -0.10321E-01 1280 0.537E-01 0.829E-02 DAV: 2 -0.640190532492E+03 -0.21599E-03 -0.23040E-03 1536 0.802E-02 0.452E-02 DAV: 3 -0.640190526896E+03 0.55956E-05 -0.28749E-05 1088 0.119E-02 154 F= -.64764151E+03 E0= -.64764151E+03 d E =-.502485E-02 curvature: -4.98 expect dE=-0.529E-01 dE for cont linesearch -0.600E-04 trial: gam= 0.51067 g(F)= 0.106E-01 g(S)= 0.000E+00 ort = 0.191E-02 (trialstep = 0.328E+00) search vector abs. value= 0.916E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640190848574E+03 -0.31608E-03 -0.87006E-01 1280 0.160E+00 0.220E-01 DAV: 2 -0.640192633100E+03 -0.17845E-02 -0.19612E-02 1472 0.240E-01 0.115E-01 DAV: 3 -0.640192548450E+03 0.84650E-04 -0.23931E-04 1504 0.332E-02 155 F= -.64764464E+03 E0= -.64764464E+03 d E =-.312104E-02 trial-energy change: -0.003121 1 .order -0.003078 -0.003804 -0.002352 step: 0.8593(harm= 0.8593) dis= 0.01141 next Energy= -647.646498 (dE=-0.498E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640188426015E+03 0.42071E-02 -0.22702E+00 1280 0.259E+00 0.358E-01 DAV: 2 -0.640192968904E+03 -0.45429E-02 -0.50214E-02 1472 0.385E-01 0.185E-01 DAV: 3 -0.640192758693E+03 0.21021E-03 -0.64003E-04 1696 0.538E-02 0.117E-01 DAV: 4 -0.640192729618E+03 0.29075E-04 -0.82626E-04 1408 0.556E-02 156 F= -.64764659E+03 E0= -.64764659E+03 d E =-.507310E-02 curvature: -3.39 expect dE=-0.765E-01 dE for cont linesearch -0.874E-04 trial: gam= 2.15878 g(F)= 0.226E-01 g(S)= 0.000E+00 ort =-0.154E-02 (trialstep = 0.898E-01) search vector abs. value= 0.443E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640193325982E+03 -0.56729E-03 -0.31734E-01 1280 0.972E-01 0.144E-01 DAV: 2 -0.640193988837E+03 -0.66286E-03 -0.73551E-03 1472 0.148E-01 0.688E-02 DAV: 3 -0.640193967944E+03 0.20894E-04 -0.89208E-05 1152 0.211E-02 157 F= -.64764848E+03 E0= -.64764848E+03 d E =-.189661E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001897 1 .order -0.001755 -0.001729 -0.001781 step: 0.3593(harm= 0.3593) dis= 0.01016 next Energy= -647.653919 (dE=-0.733E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640190654297E+03 0.33345E-02 -0.27975E+00 1280 0.289E+00 0.394E-01 DAV: 2 -0.640196381344E+03 -0.57270E-02 -0.62075E-02 1408 0.430E-01 0.205E-01 DAV: 3 -0.640196120469E+03 0.26087E-03 -0.76706E-04 1728 0.581E-02 0.130E-01 DAV: 4 -0.640196082017E+03 0.38453E-04 -0.10499E-03 1472 0.631E-02 0.316E-02 DAV: 5 -0.640196095379E+03 -0.13362E-04 -0.18694E-04 1440 0.260E-02 158 F= -.64765257E+03 E0= -.64765257E+03 d E =-.598420E-02 curvature: -6.28 expect dE=-0.750E-01 dE for cont linesearch -0.158E-02 ZBRENT: increasing intervall opt : 0.8983 next Energy= -647.653278 (dE=-0.669E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640171643684E+03 0.24438E-01 -0.11272E+01 1280 0.580E+00 0.790E-01 DAV: 2 -0.640195422782E+03 -0.23779E-01 -0.25579E-01 1408 0.871E-01 0.413E-01 DAV: 3 -0.640194296085E+03 0.11267E-02 -0.30483E-03 1728 0.117E-01 0.264E-01 DAV: 4 -0.640194039420E+03 0.25666E-03 -0.45154E-03 1472 0.131E-01 0.659E-02 DAV: 5 -0.640194074301E+03 -0.34880E-04 -0.80933E-04 1568 0.537E-02 159 F= -.64765440E+03 E0= -.64765440E+03 d E =-.781487E-02 curvature: -2.80 expect dE=-0.917E-01 dE for cont linesearch -0.125E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7387 next Energy= -647.654757 (dE=-0.817E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640193659403E+03 0.38002E-03 -0.98424E-01 1280 0.172E+00 0.219E-01 DAV: 2 -0.640195672752E+03 -0.20133E-02 -0.21308E-02 1536 0.253E-01 0.125E-01 DAV: 3 -0.640195584419E+03 0.88333E-04 -0.25730E-04 1600 0.337E-02 160 F= -.64765478E+03 E0= -.64765478E+03 d E =-.819447E-02 curvature: -7.95 expect dE=-0.182E+00 dE for cont linesearch -0.316E-04 trial: gam= 0.94283 g(F)= 0.229E-01 g(S)= 0.000E+00 ort = 0.133E-02 (trialstep = 0.220E+00) search vector abs. value= 0.419E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640194067586E+03 0.16052E-02 -0.18572E+00 1280 0.234E+00 0.315E-01 DAV: 2 -0.640198149934E+03 -0.40823E-02 -0.44303E-02 1504 0.359E-01 0.169E-01 DAV: 3 -0.640197933546E+03 0.21639E-03 -0.54312E-04 1728 0.486E-02 0.110E-01 DAV: 4 -0.640197887231E+03 0.46315E-04 -0.74482E-04 1408 0.526E-02 161 F= -.64765872E+03 E0= -.64765872E+03 d E =-.394028E-02 trial-energy change: -0.003940 1 .order -0.003701 -0.005314 -0.002089 step: 0.3618(harm= 0.3618) dis= 0.01045 next Energy= -647.659160 (dE=-0.438E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640196606633E+03 0.13269E-02 -0.77204E-01 1280 0.151E+00 0.219E-01 DAV: 2 -0.640198210527E+03 -0.16039E-02 -0.17917E-02 1440 0.229E-01 0.108E-01 DAV: 3 -0.640198149053E+03 0.61474E-04 -0.24359E-04 1568 0.327E-02 162 F= -.64766004E+03 E0= -.64766004E+03 d E =-.525356E-02 curvature: -3.13 expect dE=-0.333E-01 dE for cont linesearch -0.158E-03 ZBRENT: increasing intervall opt : 0.6462 next Energy= -647.659950 (dE=-0.517E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640189881171E+03 0.83294E-02 -0.30339E+00 1280 0.299E+00 0.417E-01 DAV: 2 -0.640196007220E+03 -0.61260E-02 -0.67780E-02 1472 0.447E-01 0.215E-01 DAV: 3 -0.640195735726E+03 0.27149E-03 -0.92664E-04 1664 0.628E-02 0.135E-01 DAV: 4 -0.640195705919E+03 0.29807E-04 -0.10363E-03 1504 0.622E-02 0.324E-02 DAV: 5 -0.640195724456E+03 -0.18537E-04 -0.18777E-04 1472 0.253E-02 163 F= -.64765969E+03 E0= -.64765969E+03 d E =-.491062E-02 curvature: 1.71 expect dE= 0.606E-01 dE for cont linesearch 0.306E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4605 next Energy= -647.660263 (dE=-0.548E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640195214549E+03 0.49137E-03 -0.13046E+00 1280 0.196E+00 0.263E-01 DAV: 2 -0.640197919044E+03 -0.27045E-02 -0.29545E-02 1536 0.294E-01 0.143E-01 DAV: 3 -0.640197788139E+03 0.13091E-03 -0.38664E-04 1568 0.405E-02 0.913E-02 DAV: 4 -0.640197783873E+03 0.42655E-05 -0.47701E-04 1472 0.417E-02 164 F= -.64766040E+03 E0= -.64766040E+03 d E =-.561390E-02 curvature: -1.27 expect dE=-0.205E-01 dE for cont linesearch -0.544E-04 ZBRENT: bisectioning opt : 0.5534 next Energy= -647.660775 (dE=-0.599E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640196389511E+03 0.13986E-02 -0.32398E-01 1408 0.980E-01 0.125E-01 DAV: 2 -0.640197063648E+03 -0.67414E-03 -0.73333E-03 1536 0.147E-01 0.717E-02 DAV: 3 -0.640197024135E+03 0.39514E-04 -0.76078E-05 1120 0.195E-02 165 F= -.64766032E+03 E0= -.64766032E+03 d E =-.553376E-02 curvature: -8.80 expect dE=-0.211E+00 dE for cont linesearch -0.192E-03 trial: gam= 1.22278 g(F)= 0.239E-01 g(S)= 0.000E+00 ort =-0.302E-02 (trialstep = 0.187E+00) search vector abs. value= 0.643E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640194332711E+03 0.27309E-02 -0.20821E+00 1280 0.244E+00 0.338E-01 DAV: 2 -0.640198520308E+03 -0.41876E-02 -0.45767E-02 1472 0.361E-01 0.174E-01 DAV: 3 -0.640198341345E+03 0.17896E-03 -0.55247E-04 1664 0.486E-02 0.110E-01 DAV: 4 -0.640198333835E+03 0.75108E-05 -0.76099E-04 1440 0.523E-02 166 F= -.64766339E+03 E0= -.64766339E+03 d E =-.307715E-02 trial-energy change: -0.003077 1 .order -0.002711 -0.003774 -0.001649 step: 0.3314(harm= 0.3314) dis= 0.01090 next Energy= -647.663667 (dE=-0.335E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640196192241E+03 0.21491E-02 -0.12749E+00 1280 0.191E+00 0.274E-01 DAV: 2 -0.640198837942E+03 -0.26457E-02 -0.29124E-02 1472 0.287E-01 0.136E-01 DAV: 3 -0.640198736200E+03 0.10174E-03 -0.35299E-04 1568 0.392E-02 0.856E-02 DAV: 4 -0.640198743494E+03 -0.72934E-05 -0.47928E-04 1440 0.416E-02 167 F= -.64766516E+03 E0= -.64766516E+03 d E =-.484462E-02 curvature: -5.27 expect dE=-0.122E+00 dE for cont linesearch -0.363E-03 ZBRENT: increasing intervall opt : 0.6210 next Energy= -647.666456 (dE=-0.614E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640188169566E+03 0.10567E-01 -0.50775E+00 1280 0.381E+00 0.532E-01 DAV: 2 -0.640198721830E+03 -0.10552E-01 -0.11473E-01 1472 0.571E-01 0.273E-01 DAV: 3 -0.640198257378E+03 0.46445E-03 -0.13587E-03 1664 0.770E-02 0.173E-01 DAV: 4 -0.640198209879E+03 0.47500E-04 -0.19789E-03 1504 0.846E-02 0.434E-02 DAV: 5 -0.640198224308E+03 -0.14430E-04 -0.34293E-04 1472 0.341E-02 168 F= -.64766732E+03 E0= -.64766732E+03 d E =-.700447E-02 curvature: -18.80 expect dE=-0.683E+00 dE for cont linesearch -0.159E-03 trial: gam= 0.89865 g(F)= 0.363E-01 g(S)= 0.000E+00 ort = 0.233E-02 (trialstep = 0.273E+00) search vector abs. value= 0.560E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640195431640E+03 0.27782E-02 -0.39940E+00 1280 0.338E+00 0.464E-01 DAV: 2 -0.640203633683E+03 -0.82020E-02 -0.89436E-02 1472 0.503E-01 0.242E-01 DAV: 3 -0.640203258425E+03 0.37526E-03 -0.11937E-03 1664 0.723E-02 0.151E-01 DAV: 4 -0.640203222988E+03 0.35437E-04 -0.12303E-03 1472 0.672E-02 0.361E-02 DAV: 5 -0.640203250740E+03 -0.27752E-04 -0.21687E-04 1376 0.276E-02 169 F= -.64767481E+03 E0= -.64767481E+03 d E =-.749117E-02 trial-energy change: -0.007491 1 .order -0.007478 -0.010504 -0.004452 step: 0.4746(harm= 0.4746) dis= 0.01467 next Energy= -647.676436 (dE=-0.912E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640198958680E+03 0.42643E-02 -0.21599E+00 1280 0.248E+00 0.342E-01 DAV: 2 -0.640203398692E+03 -0.44400E-02 -0.48370E-02 1440 0.370E-01 0.177E-01 DAV: 3 -0.640203199296E+03 0.19940E-03 -0.63194E-04 1632 0.527E-02 0.110E-01 DAV: 4 -0.640203190388E+03 0.89071E-05 -0.66909E-04 1408 0.495E-02 170 F= -.64767654E+03 E0= -.64767654E+03 d E =-.921820E-02 curvature: -3.46 expect dE=-0.616E-01 dE for cont linesearch -0.990E-04 ZBRENT: interpolating opt : 0.4349 next Energy= -647.676618 (dE=-0.930E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640203333106E+03 -0.13381E-03 -0.82480E-02 1408 0.486E-01 0.563E-02 DAV: 2 -0.640203503358E+03 -0.17025E-03 -0.17852E-03 1536 0.717E-02 0.374E-02 DAV: 3 -0.640203496691E+03 0.66665E-05 -0.17934E-05 1120 0.952E-03 171 F= -.64767649E+03 E0= -.64767649E+03 d E =-.917338E-02 curvature: -2.78 expect dE=-0.403E-01 dE for cont linesearch -0.596E-04 ZBRENT: interpolating opt : 0.4534 next Energy= -647.676526 (dE=-0.921E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640203354869E+03 0.14849E-03 -0.19193E-02 1472 0.235E-01 0.307E-02 DAV: 2 -0.640203403403E+03 -0.48534E-04 -0.49061E-04 1504 0.373E-02 172 F= -.64767656E+03 E0= -.64767656E+03 d E =-.924312E-02 curvature: -1.49 expect dE=-0.232E-01 dE for cont linesearch -0.784E-05 trial: gam= 0.49641 g(F)= 0.156E-01 g(S)= 0.000E+00 ort = 0.172E-02 (trialstep = 0.309E+00) search vector abs. value= 0.155E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640203115676E+03 0.23919E-03 -0.13898E+00 1280 0.196E+00 0.264E-01 DAV: 2 -0.640205860527E+03 -0.27449E-02 -0.29462E-02 1472 0.281E-01 0.146E-01 DAV: 3 -0.640205724741E+03 0.13579E-03 -0.32803E-04 1536 0.390E-02 0.903E-02 DAV: 4 -0.640205724904E+03 -0.16310E-06 -0.49426E-04 1376 0.428E-02 173 F= -.64768057E+03 E0= -.64768057E+03 d E =-.400492E-02 trial-energy change: -0.004005 1 .order -0.003646 -0.005090 -0.002201 step: 0.5452(harm= 0.5452) dis= 0.01004 next Energy= -647.681048 (dE=-0.448E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640204424053E+03 0.13007E-02 -0.81357E-01 1344 0.150E+00 0.209E-01 DAV: 2 -0.640206058406E+03 -0.16344E-02 -0.17654E-02 1440 0.216E-01 0.107E-01 DAV: 3 -0.640205993486E+03 0.64920E-04 -0.19713E-04 1504 0.304E-02 174 F= -.64768211E+03 E0= -.64768211E+03 d E =-.555111E-02 curvature: -2.57 expect dE=-0.382E-01 dE for cont linesearch -0.260E-03 ZBRENT: increasing intervall opt : 1.0168 next Energy= -647.682493 (dE=-0.593E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640197038198E+03 0.90202E-02 -0.31976E+00 1280 0.297E+00 0.404E-01 DAV: 2 -0.640203227292E+03 -0.61891E-02 -0.66620E-02 1408 0.422E-01 0.213E-01 DAV: 3 -0.640202965511E+03 0.26178E-03 -0.75621E-04 1664 0.584E-02 0.131E-01 DAV: 4 -0.640202967961E+03 -0.24497E-05 -0.99470E-04 1408 0.613E-02 175 F= -.64768163E+03 E0= -.64768163E+03 d E =-.506743E-02 curvature: -3.74 expect dE=-0.204E+00 dE for cont linesearch -0.211E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6855 next Energy= -647.682392 (dE=-0.583E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640202689312E+03 0.27620E-03 -0.15812E+00 1344 0.209E+00 0.268E-01 DAV: 2 -0.640205831365E+03 -0.31421E-02 -0.33645E-02 1440 0.299E-01 0.152E-01 DAV: 3 -0.640205661554E+03 0.16981E-03 -0.36358E-04 1568 0.406E-02 0.959E-02 DAV: 4 -0.640205641688E+03 0.19866E-04 -0.56329E-04 1376 0.452E-02 176 F= -.64768252E+03 E0= -.64768252E+03 d E =-.595731E-02 curvature: -0.49 expect dE=-0.113E-01 dE for cont linesearch -0.327E-04 ZBRENT: bisectioning opt : 0.8512 next Energy= -647.682979 (dE=-0.641E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640203913078E+03 0.17485E-02 -0.39400E-01 1344 0.104E+00 0.131E-01 DAV: 2 -0.640204684724E+03 -0.77165E-03 -0.83103E-03 1472 0.149E-01 0.759E-02 DAV: 3 -0.640204639973E+03 0.44751E-04 -0.79261E-05 1152 0.200E-02 177 F= -.64768241E+03 E0= -.64768241E+03 d E =-.584863E-02 curvature: -6.91 expect dE=-0.247E+00 dE for cont linesearch -0.282E-03 trial: gam= 2.55250 g(F)= 0.358E-01 g(S)= 0.000E+00 ort =-0.252E-02 (trialstep = 0.627E-01) search vector abs. value= 0.103E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640204741827E+03 -0.57103E-04 -0.39717E-01 1344 0.103E+00 0.144E-01 DAV: 2 -0.640205458136E+03 -0.71631E-03 -0.79627E-03 1408 0.143E-01 0.726E-02 DAV: 3 -0.640205433026E+03 0.25110E-04 -0.86653E-05 1184 0.197E-02 178 F= -.64768412E+03 E0= -.64768412E+03 d E =-.170463E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001705 1 .order -0.001721 -0.001843 -0.001600 step: 0.2508(harm= 0.4769) dis= 0.01035 next Energy= -647.689419 (dE=-0.701E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640199939015E+03 0.55191E-02 -0.36302E+00 1280 0.310E+00 0.426E-01 DAV: 2 -0.640206895408E+03 -0.69564E-02 -0.75552E-02 1376 0.440E-01 0.221E-01 DAV: 3 -0.640206594572E+03 0.30084E-03 -0.82869E-04 1600 0.593E-02 0.137E-01 DAV: 4 -0.640206584259E+03 0.10313E-04 -0.11828E-03 1440 0.649E-02 0.311E-02 DAV: 5 -0.640206593980E+03 -0.97211E-05 -0.22432E-04 1376 0.264E-02 179 F= -.64768800E+03 E0= -.64768800E+03 d E =-.559242E-02 curvature: -5.89 expect dE=-0.169E+00 dE for cont linesearch -0.139E-02 ZBRENT: increasing intervall opt : 0.6270 next Energy= -647.690159 (dE=-0.775E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640175608161E+03 0.30976E-01 -0.14624E+01 1280 0.623E+00 0.850E-01 DAV: 2 -0.640204465127E+03 -0.28857E-01 -0.31030E-01 1472 0.892E-01 0.444E-01 DAV: 3 -0.640203157056E+03 0.13081E-02 -0.32897E-03 1600 0.120E-01 0.277E-01 DAV: 4 -0.640202991732E+03 0.16532E-03 -0.49869E-03 1504 0.133E-01 0.638E-02 DAV: 5 -0.640203027794E+03 -0.36062E-04 -0.94986E-04 1504 0.542E-02 180 F= -.64768986E+03 E0= -.64768986E+03 d E =-.744314E-02 curvature: -9.13 expect dE=-0.356E+00 dE for cont linesearch -0.537E-03 trial: gam= 0.56319 g(F)= 0.390E-01 g(S)= 0.000E+00 ort =-0.780E-02 (trialstep = 0.176E+00) search vector abs. value= 0.358E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640203336686E+03 -0.34495E-03 -0.12308E+00 1280 0.182E+00 0.260E-01 DAV: 2 -0.640205929877E+03 -0.25932E-02 -0.29057E-02 1536 0.276E-01 0.135E-01 DAV: 3 -0.640205808377E+03 0.12150E-03 -0.34786E-04 1472 0.382E-02 0.840E-02 DAV: 4 -0.640205812433E+03 -0.40557E-05 -0.45398E-04 1312 0.400E-02 181 F= -.64769428E+03 E0= -.64769428E+03 d E =-.442910E-02 trial-energy change: -0.004429 1 .order -0.004110 -0.006083 -0.002138 step: 0.2707(harm= 0.2707) dis= 0.00585 next Energy= -647.694545 (dE=-0.469E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640205158698E+03 0.64968E-03 -0.36345E-01 1280 0.988E-01 0.144E-01 DAV: 2 -0.640205901198E+03 -0.74250E-03 -0.84682E-03 1568 0.149E-01 0.735E-02 DAV: 3 -0.640205869221E+03 0.31977E-04 -0.10922E-04 1248 0.215E-02 182 F= -.64769523E+03 E0= -.64769523E+03 d E =-.537489E-02 curvature: -1.40 expect dE=-0.200E-01 dE for cont linesearch -0.815E-04 ZBRENT: increasing intervall opt : 0.4610 next Energy= -647.694652 (dE=-0.480E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640200028354E+03 0.58728E-02 -0.14271E+00 1280 0.196E+00 0.272E-01 DAV: 2 -0.640202803755E+03 -0.27754E-02 -0.31592E-02 1536 0.289E-01 0.147E-01 DAV: 3 -0.640202647442E+03 0.15631E-03 -0.43155E-04 1568 0.414E-02 0.913E-02 DAV: 4 -0.640202631634E+03 0.15808E-04 -0.47140E-04 1312 0.403E-02 183 F= -.64769377E+03 E0= -.64769377E+03 d E =-.391094E-02 curvature: 9.93 expect dE= 0.458E+00 dE for cont linesearch 0.138E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3031 next Energy= -647.695304 (dE=-0.545E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640203805929E+03 -0.11585E-02 -0.98885E-01 1280 0.163E+00 0.215E-01 DAV: 2 -0.640205811237E+03 -0.20053E-02 -0.22577E-02 1472 0.244E-01 0.124E-01 DAV: 3 -0.640205678117E+03 0.13312E-03 -0.26316E-04 1408 0.333E-02 0.792E-02 DAV: 4 -0.640205651212E+03 0.26904E-04 -0.41257E-04 1376 0.375E-02 184 F= -.64769531E+03 E0= -.64769531E+03 d E =-.545885E-02 curvature: -0.05 expect dE=-0.887E-03 dE for cont linesearch -0.107E-05 trial: gam= 0.32415 g(F)= 0.167E-01 g(S)= 0.000E+00 ort = 0.268E-02 (trialstep = 0.201E+00) search vector abs. value= 0.560E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640207442261E+03 -0.17641E-02 -0.21265E-01 1280 0.787E-01 0.102E-01 DAV: 2 -0.640207866072E+03 -0.42381E-03 -0.47580E-03 1504 0.116E-01 0.580E-02 DAV: 3 -0.640207838505E+03 0.27567E-04 -0.56147E-05 1088 0.167E-02 185 F= -.64769842E+03 E0= -.64769842E+03 d E =-.310532E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003105 1 .order -0.003195 -0.003523 -0.002868 step: 0.8043(harm= 1.0804) dis= 0.00749 next Energy= -647.704780 (dE=-0.947E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640207744168E+03 0.12190E-03 -0.19126E+00 1280 0.236E+00 0.326E-01 DAV: 2 -0.640211477351E+03 -0.37332E-02 -0.42504E-02 1472 0.348E-01 0.171E-01 DAV: 3 -0.640211291036E+03 0.18631E-03 -0.63308E-04 1600 0.524E-02 0.108E-01 DAV: 4 -0.640211264602E+03 0.26435E-04 -0.69056E-04 1408 0.506E-02 186 F= -.64770460E+03 E0= -.64770460E+03 d E =-.928093E-02 curvature: -1.56 expect dE=-0.314E-01 dE for cont linesearch -0.728E-03 ZBRENT: increasing intervall opt : 2.0106 next Energy= -647.699737 (dE=-0.442E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640188992166E+03 0.22299E-01 -0.77340E+00 1280 0.475E+00 0.659E-01 DAV: 2 -0.640204542910E+03 -0.15551E-01 -0.17567E-01 1536 0.706E-01 0.342E-01 DAV: 3 -0.640203745955E+03 0.79695E-03 -0.25553E-03 1632 0.105E-01 0.217E-01 DAV: 4 -0.640203583045E+03 0.16291E-03 -0.28209E-03 1472 0.102E-01 0.573E-02 DAV: 5 -0.640203609707E+03 -0.26662E-04 -0.49281E-04 1536 0.430E-02 187 F= -.64770242E+03 E0= -.64770242E+03 d E =-.710352E-02 curvature: 10.40 expect dE= 0.125E+01 dE for cont linesearch 0.187E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.2114 next Energy= -647.705637 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640204577373E+03 -0.99433E-03 -0.33837E+00 1280 0.314E+00 0.422E-01 DAV: 2 -0.640211336555E+03 -0.67592E-02 -0.76521E-02 1472 0.465E-01 0.231E-01 DAV: 3 -0.640210948225E+03 0.38833E-03 -0.11213E-03 1632 0.697E-02 0.148E-01 DAV: 4 -0.640210859921E+03 0.88304E-04 -0.13485E-03 1504 0.701E-02 0.399E-02 DAV: 5 -0.640210876036E+03 -0.16115E-04 -0.23361E-04 1472 0.288E-02 188 F= -.64770606E+03 E0= -.64770606E+03 d E =-.107444E-01 curvature: -0.58 expect dE=-0.239E-01 dE for cont linesearch -0.999E-05 trial: gam= 2.50170 g(F)= 0.413E-01 g(S)= 0.000E+00 ort = 0.984E-03 (trialstep = 0.569E-01) search vector abs. value= 0.397E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640212390974E+03 -0.15311E-02 -0.11008E-01 1344 0.570E-01 0.719E-02 DAV: 2 -0.640212605308E+03 -0.21433E-03 -0.23476E-03 1568 0.823E-02 0.435E-02 DAV: 3 -0.640212591132E+03 0.14176E-04 -0.24708E-05 1120 0.111E-02 189 F= -.64770842E+03 E0= -.64770842E+03 d E =-.235819E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002358 1 .order -0.002367 -0.002489 -0.002246 step: 0.2277(harm= 0.5822) dis= 0.00539 next Energy= -647.718789 (dE=-0.127E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640214310844E+03 -0.17055E-02 -0.98492E-01 1280 0.171E+00 0.236E-01 DAV: 2 -0.640216287364E+03 -0.19765E-02 -0.21826E-02 1504 0.250E-01 0.125E-01 DAV: 3 -0.640216191555E+03 0.95809E-04 -0.28471E-04 1440 0.359E-02 190 F= -.64771394E+03 E0= -.64771394E+03 d E =-.788349E-02 curvature: -1.44 expect dE=-0.241E-01 dE for cont linesearch -0.229E-02 ZBRENT: increasing intervall opt : 0.5692 next Energy= -647.717641 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640208975723E+03 0.73116E-02 -0.39359E+00 1280 0.341E+00 0.476E-01 DAV: 2 -0.640216817504E+03 -0.78418E-02 -0.86609E-02 1504 0.500E-01 0.250E-01 DAV: 3 -0.640216440806E+03 0.37670E-03 -0.11781E-03 1600 0.722E-02 0.160E-01 DAV: 4 -0.640216406210E+03 0.34596E-04 -0.15916E-03 1536 0.760E-02 0.414E-02 DAV: 5 -0.640216415481E+03 -0.92713E-05 -0.26916E-04 1440 0.316E-02 191 F= -.64771800E+03 E0= -.64771800E+03 d E =-.119369E-01 curvature: -2.32 expect dE=-0.369E-01 dE for cont linesearch -0.342E-04 trial: gam= 0.44963 g(F)= 0.159E-01 g(S)= 0.000E+00 ort =-0.242E-02 (trialstep = 0.159E+00) search vector abs. value= 0.940E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640216982156E+03 -0.57595E-03 -0.21890E-01 1344 0.804E-01 0.121E-01 DAV: 2 -0.640217475707E+03 -0.49355E-03 -0.55654E-03 1504 0.127E-01 0.616E-02 DAV: 3 -0.640217451628E+03 0.24079E-04 -0.77628E-05 1088 0.198E-02 192 F= -.64771997E+03 E0= -.64771997E+03 d E =-.197343E-02 trial-energy change: -0.001973 1 .order -0.001996 -0.002359 -0.001633 step: 0.5178(harm= 0.5178) dis= 0.00667 next Energy= -647.721827 (dE=-0.383E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640214572772E+03 0.29029E-02 -0.10904E+00 1280 0.179E+00 0.257E-01 DAV: 2 -0.640216841247E+03 -0.22685E-02 -0.25898E-02 1504 0.276E-01 0.140E-01 DAV: 3 -0.640216708843E+03 0.13240E-03 -0.43294E-04 1600 0.428E-02 0.898E-02 DAV: 4 -0.640216679774E+03 0.29070E-04 -0.39095E-04 1376 0.380E-02 193 F= -.64772130E+03 E0= -.64772130E+03 d E =-.330017E-02 curvature: -1.64 expect dE=-0.303E-01 dE for cont linesearch -0.231E-03 ZBRENT: interpolating opt : 0.4239 next Energy= -647.721467 (dE=-0.347E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640217183332E+03 -0.47449E-03 -0.75084E-02 1344 0.472E-01 0.594E-02 DAV: 2 -0.640217349569E+03 -0.16624E-03 -0.18193E-03 1536 0.736E-02 0.389E-02 DAV: 3 -0.640217338365E+03 0.11204E-04 -0.20964E-05 1088 0.103E-02 194 F= -.64772141E+03 E0= -.64772141E+03 d E =-.341036E-02 curvature: -1.21 expect dE=-0.152E-01 dE for cont linesearch -0.131E-05 trial: gam= 0.66100 g(F)= 0.125E-01 g(S)= 0.000E+00 ort = 0.319E-03 (trialstep = 0.212E+00) search vector abs. value= 0.540E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640218499874E+03 -0.11503E-02 -0.18642E-01 1280 0.768E-01 0.108E-01 DAV: 2 -0.640218929558E+03 -0.42968E-03 -0.46598E-03 1440 0.121E-01 0.583E-02 DAV: 3 -0.640218906247E+03 0.23311E-04 -0.54831E-05 1120 0.167E-02 195 F= -.64772393E+03 E0= -.64772393E+03 d E =-.252832E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002528 1 .order -0.002515 -0.002708 -0.002322 step: 0.8491(harm= 1.4873) dis= 0.00858 next Energy= -647.730894 (dE=-0.949E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640217527066E+03 0.14025E-02 -0.16348E+00 1280 0.228E+00 0.321E-01 DAV: 2 -0.640221031819E+03 -0.35048E-02 -0.38688E-02 1504 0.349E-01 0.171E-01 DAV: 3 -0.640220867857E+03 0.16396E-03 -0.58725E-04 1696 0.494E-02 0.112E-01 DAV: 4 -0.640220839204E+03 0.28653E-04 -0.73518E-04 1376 0.513E-02 196 F= -.64772873E+03 E0= -.64772873E+03 d E =-.732501E-02 curvature: -2.36 expect dE=-0.283E-01 dE for cont linesearch -0.495E-03 ZBRENT: extrapolating opt : 1.1322 next Energy= -647.729207 (dE=-0.780E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640219727006E+03 0.11409E-02 -0.32944E-01 1280 0.102E+00 0.155E-01 DAV: 2 -0.640220454209E+03 -0.72720E-03 -0.81902E-03 1536 0.160E-01 0.764E-02 DAV: 3 -0.640220427377E+03 0.26833E-04 -0.12108E-04 1184 0.238E-02 197 F= -.64772958E+03 E0= -.64772958E+03 d E =-.817754E-02 curvature: -2.27 expect dE=-0.422E-01 dE for cont linesearch -0.160E-03 trial: gam= 1.48749 g(F)= 0.186E-01 g(S)= 0.000E+00 ort = 0.195E-02 (trialstep = 0.149E+00) search vector abs. value= 0.144E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640221760594E+03 -0.13064E-02 -0.22512E-01 1280 0.843E-01 0.123E-01 DAV: 2 -0.640222219636E+03 -0.45904E-03 -0.53008E-03 1536 0.129E-01 0.671E-02 DAV: 3 -0.640222196588E+03 0.23048E-04 -0.81524E-05 1120 0.194E-02 198 F= -.64773224E+03 E0= -.64773224E+03 d E =-.265844E-02 trial-energy change: -0.002658 1 .order -0.002671 -0.003194 -0.002148 step: 0.4542(harm= 0.4542) dis= 0.00735 next Energy= -647.734460 (dE=-0.488E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640220578037E+03 0.16416E-02 -0.95871E-01 1280 0.174E+00 0.249E-01 DAV: 2 -0.640222592615E+03 -0.20146E-02 -0.22738E-02 1568 0.267E-01 0.137E-01 DAV: 3 -0.640222481284E+03 0.11133E-03 -0.36474E-04 1632 0.386E-02 0.893E-02 DAV: 4 -0.640222460962E+03 0.20322E-04 -0.45446E-04 1408 0.400E-02 199 F= -.64773432E+03 E0= -.64773432E+03 d E =-.473666E-02 curvature: -1.52 expect dE=-0.148E-01 dE for cont linesearch -0.145E-04 trial: gam= 0.74379 g(F)= 0.971E-02 g(S)= 0.000E+00 ort =-0.117E-02 (trialstep = 0.210E+00) search vector abs. value= 0.876E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640222695982E+03 -0.21470E-03 -0.24504E-01 1344 0.881E-01 0.133E-01 DAV: 2 -0.640223232526E+03 -0.53654E-03 -0.58381E-03 1504 0.136E-01 0.678E-02 DAV: 3 -0.640223219241E+03 0.13285E-04 -0.85973E-05 1152 0.201E-02 200 F= -.64773611E+03 E0= -.64773611E+03 d E =-.178699E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001787 1 .order -0.001733 -0.001854 -0.001612 step: 0.8394(harm= 1.6056) dis= 0.01137 next Energy= -647.741413 (dE=-0.709E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640218316858E+03 0.49157E-02 -0.21724E+00 1280 0.262E+00 0.375E-01 DAV: 2 -0.640222934667E+03 -0.46178E-02 -0.49955E-02 1536 0.398E-01 0.202E-01 DAV: 3 -0.640222769898E+03 0.16477E-03 -0.81309E-04 1664 0.566E-02 0.131E-01 DAV: 4 -0.640222771314E+03 -0.14163E-05 -0.83893E-04 1440 0.556E-02 201 F= -.64773872E+03 E0= -.64773872E+03 d E =-.440031E-02 curvature: -5.56 expect dE=-0.949E-01 dE for cont linesearch -0.847E-05 trial: gam= 1.33809 g(F)= 0.171E-01 g(S)= 0.000E+00 ort =-0.365E-03 (trialstep = 0.170E+00) search vector abs. value= 0.173E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640223470849E+03 -0.70095E-03 -0.34346E-01 1344 0.106E+00 0.155E-01 DAV: 2 -0.640224228415E+03 -0.75757E-03 -0.83234E-03 1504 0.165E-01 0.793E-02 DAV: 3 -0.640224210051E+03 0.18364E-04 -0.13139E-04 1312 0.244E-02 202 F= -.64774136E+03 E0= -.64774136E+03 d E =-.264203E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002642 1 .order -0.002541 -0.002820 -0.002263 step: 0.6803(harm= 0.8613) dis= 0.01236 next Energy= -647.745861 (dE=-0.714E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640217384103E+03 0.68443E-02 -0.30387E+00 1280 0.314E+00 0.429E-01 DAV: 2 -0.640223843852E+03 -0.64597E-02 -0.70855E-02 1472 0.485E-01 0.239E-01 DAV: 3 -0.640223561047E+03 0.28281E-03 -0.11452E-03 1728 0.687E-02 0.155E-01 DAV: 4 -0.640223527448E+03 0.33599E-04 -0.14202E-03 1440 0.740E-02 0.376E-02 DAV: 5 -0.640223552936E+03 -0.25488E-04 -0.24696E-04 1536 0.299E-02 203 F= -.64774429E+03 E0= -.64774429E+03 d E =-.556679E-02 curvature: -4.18 expect dE=-0.978E-01 dE for cont linesearch -0.844E-04 trial: gam= 1.64399 g(F)= 0.234E-01 g(S)= 0.000E+00 ort =-0.187E-02 (trialstep = 0.971E-01) search vector abs. value= 0.485E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640223671854E+03 -0.14441E-03 -0.28546E-01 1344 0.963E-01 0.140E-01 DAV: 2 -0.640224323901E+03 -0.65205E-03 -0.69552E-03 1472 0.151E-01 0.722E-02 DAV: 3 -0.640224313564E+03 0.10337E-04 -0.10107E-04 1216 0.218E-02 204 F= -.64774615E+03 E0= -.64774615E+03 d E =-.186147E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001861 1 .order -0.001860 -0.001972 -0.001748 step: 0.3884(harm= 0.8554) dis= 0.01143 next Energy= -647.752976 (dE=-0.869E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640219515143E+03 0.48088E-02 -0.25356E+00 1280 0.287E+00 0.401E-01 DAV: 2 -0.640224841493E+03 -0.53263E-02 -0.58173E-02 1472 0.439E-01 0.215E-01 DAV: 3 -0.640224668302E+03 0.17319E-03 -0.96573E-04 1664 0.621E-02 0.138E-01 DAV: 4 -0.640224683691E+03 -0.15389E-04 -0.11215E-03 1440 0.652E-02 0.354E-02 DAV: 5 -0.640224701408E+03 -0.17716E-04 -0.17241E-04 1376 0.264E-02 205 F= -.64774982E+03 E0= -.64774982E+03 d E =-.553466E-02 curvature: -6.33 expect dE=-0.114E+00 dE for cont linesearch -0.732E-03 ZBRENT: increasing intervall opt : 0.9709 next Energy= -647.748048 (dE=-0.376E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640196272404E+03 0.28411E-01 -0.10233E+01 1280 0.577E+00 0.802E-01 DAV: 2 -0.640218363988E+03 -0.22092E-01 -0.23889E-01 1472 0.890E-01 0.432E-01 DAV: 3 -0.640217558217E+03 0.80577E-03 -0.38480E-03 1696 0.125E-01 0.280E-01 DAV: 4 -0.640217505246E+03 0.52971E-04 -0.47224E-03 1440 0.134E-01 0.724E-02 DAV: 5 -0.640217553789E+03 -0.48544E-04 -0.75670E-04 1568 0.541E-02 206 F= -.64774917E+03 E0= -.64774917E+03 d E =-.488164E-02 curvature: 15.35 expect dE= 0.731E+00 dE for cont linesearch 0.326E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6358 next Energy= -647.750748 (dE=-0.646E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640216193815E+03 0.13114E-02 -0.33740E+00 1280 0.331E+00 0.449E-01 DAV: 2 -0.640223369776E+03 -0.71760E-02 -0.77445E-02 1536 0.506E-01 0.252E-01 DAV: 3 -0.640223078472E+03 0.29130E-03 -0.12422E-03 1664 0.699E-02 0.163E-01 DAV: 4 -0.640223075049E+03 0.34231E-05 -0.15375E-03 1504 0.759E-02 0.407E-02 DAV: 5 -0.640223094161E+03 -0.19112E-04 -0.25395E-04 1504 0.307E-02 207 F= -.64775099E+03 E0= -.64775099E+03 d E =-.669781E-02 curvature: -4.36 expect dE=-0.110E+00 dE for cont linesearch -0.331E-05 trial: gam= 0.65069 g(F)= 0.251E-01 g(S)= 0.000E+00 ort = 0.606E-03 (trialstep = 0.205E+00) search vector abs. value= 0.231E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640224214405E+03 -0.11394E-02 -0.54768E-01 1344 0.133E+00 0.179E-01 DAV: 2 -0.640225383745E+03 -0.11693E-02 -0.12862E-02 1536 0.208E-01 0.107E-01 DAV: 3 -0.640225318851E+03 0.64894E-04 -0.26365E-04 1536 0.332E-02 208 F= -.64775485E+03 E0= -.64775485E+03 d E =-.386228E-02 trial-energy change: -0.003862 1 .order -0.003857 -0.005223 -0.002492 step: 0.3918(harm= 0.3918) dis= 0.00821 next Energy= -647.755980 (dE=-0.499E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640224098545E+03 0.12852E-02 -0.44729E-01 1344 0.120E+00 0.176E-01 DAV: 2 -0.640225007640E+03 -0.90910E-03 -0.10116E-02 1536 0.185E-01 0.101E-01 DAV: 3 -0.640224970516E+03 0.37124E-04 -0.24368E-04 1504 0.322E-02 209 F= -.64775599E+03 E0= -.64775599E+03 d E =-.500519E-02 curvature: -1.77 expect dE=-0.210E-01 dE for cont linesearch -0.536E-08 trial: gam= 0.48202 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.264E-04 (trialstep = 0.242E+00) search vector abs. value= 0.655E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640225905511E+03 -0.89787E-03 -0.21200E-01 1408 0.810E-01 0.121E-01 DAV: 2 -0.640226344464E+03 -0.43895E-03 -0.47289E-03 1504 0.124E-01 0.693E-02 DAV: 3 -0.640226331181E+03 0.13284E-04 -0.95729E-05 1280 0.203E-02 210 F= -.64775847E+03 E0= -.64775847E+03 d E =-.247665E-02 trial-energy change: -0.002477 1 .order -0.002450 -0.002858 -0.002043 step: 0.8497(harm= 0.8497) dis= 0.00946 next Energy= -647.761003 (dE=-0.501E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640223265021E+03 0.30794E-02 -0.13438E+00 1280 0.204E+00 0.288E-01 DAV: 2 -0.640226067806E+03 -0.28028E-02 -0.30375E-02 1504 0.314E-01 0.164E-01 DAV: 3 -0.640225947773E+03 0.12003E-03 -0.58641E-04 1664 0.483E-02 0.102E-01 DAV: 4 -0.640225943005E+03 0.47681E-05 -0.48675E-04 1440 0.431E-02 211 F= -.64776088E+03 E0= -.64776088E+03 d E =-.488832E-02 curvature: -2.36 expect dE=-0.647E-01 dE for cont linesearch -0.376E-04 trial: gam= 2.33856 g(F)= 0.275E-01 g(S)= 0.000E+00 ort =-0.102E-02 (trialstep = 0.625E-01) search vector abs. value= 0.381E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640226665487E+03 -0.71771E-03 -0.81160E-02 1408 0.502E-01 0.805E-02 DAV: 2 -0.640226842422E+03 -0.17694E-03 -0.19433E-03 1504 0.786E-02 0.394E-02 DAV: 3 -0.640226845596E+03 -0.31742E-05 -0.34381E-05 1152 0.127E-02 212 F= -.64776247E+03 E0= -.64776247E+03 d E =-.158700E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001587 1 .order -0.001552 -0.001568 -0.001536 step: 0.2502(harm= 3.0793) dis= 0.00689 next Energy= -647.799477 (dE=-0.386E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640227325657E+03 -0.48324E-03 -0.71799E-01 1280 0.149E+00 0.215E-01 DAV: 2 -0.640228786297E+03 -0.14606E-02 -0.16060E-02 1472 0.227E-01 0.113E-01 DAV: 3 -0.640228749407E+03 0.36890E-04 -0.29256E-04 1664 0.337E-02 213 F= -.64776643E+03 E0= -.64776643E+03 d E =-.554628E-02 curvature: -2.82 expect dE=-0.469E-01 dE for cont linesearch -0.227E-02 ZBRENT: increasing intervall opt : 0.6254 next Energy= -647.770362 (dE=-0.948E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640223208169E+03 0.55781E-02 -0.28640E+00 1280 0.298E+00 0.431E-01 DAV: 2 -0.640228934693E+03 -0.57265E-02 -0.63138E-02 1472 0.450E-01 0.226E-01 DAV: 3 -0.640228786096E+03 0.14860E-03 -0.11485E-03 1728 0.670E-02 0.141E-01 DAV: 4 -0.640228794710E+03 -0.86135E-05 -0.10279E-03 1472 0.626E-02 0.354E-02 DAV: 5 -0.640228809277E+03 -0.14567E-04 -0.17217E-04 1376 0.273E-02 214 F= -.64777061E+03 E0= -.64777061E+03 d E =-.972648E-02 curvature: -4.88 expect dE=-0.907E-01 dE for cont linesearch -0.275E-03 ZBRENT: extrapolating opt : 0.7603 next Energy= -647.770918 (dE=-0.100E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640226850096E+03 0.19446E-02 -0.37476E-01 1408 0.108E+00 0.159E-01 DAV: 2 -0.640227664453E+03 -0.81436E-03 -0.87872E-03 1472 0.167E-01 0.809E-02 DAV: 3 -0.640227653536E+03 0.10917E-04 -0.14923E-04 1504 0.250E-02 215 F= -.64777093E+03 E0= -.64777093E+03 d E =-.100543E-01 curvature: -5.54 expect dE=-0.133E+00 dE for cont linesearch -0.608E-08 trial: gam= 0.73703 g(F)= 0.241E-01 g(S)= 0.000E+00 ort =-0.204E-04 (trialstep = 0.202E+00) search vector abs. value= 0.231E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640228398270E+03 -0.73382E-03 -0.63131E-01 1344 0.140E+00 0.194E-01 DAV: 2 -0.640229718438E+03 -0.13202E-02 -0.14615E-02 1568 0.215E-01 0.106E-01 DAV: 3 -0.640229671597E+03 0.46841E-04 -0.26331E-04 1568 0.323E-02 216 F= -.64777466E+03 E0= -.64777466E+03 d E =-.372592E-02 trial-energy change: -0.003726 1 .order -0.003664 -0.004866 -0.002461 step: 0.4089(harm= 0.4089) dis= 0.00875 next Energy= -647.775856 (dE=-0.492E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640227978801E+03 0.17396E-02 -0.65658E-01 1344 0.142E+00 0.201E-01 DAV: 2 -0.640229315778E+03 -0.13370E-02 -0.14745E-02 1600 0.216E-01 0.111E-01 DAV: 3 -0.640229268681E+03 0.47096E-04 -0.27236E-04 1536 0.330E-02 217 F= -.64777600E+03 E0= -.64777600E+03 d E =-.507026E-02 curvature: -1.96 expect dE=-0.303E-01 dE for cont linesearch -0.875E-06 trial: gam= 0.59293 g(F)= 0.155E-01 g(S)= 0.000E+00 ort = 0.321E-03 (trialstep = 0.243E+00) search vector abs. value= 0.970E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640230805410E+03 -0.14896E-02 -0.35777E-01 1344 0.104E+00 0.150E-01 DAV: 2 -0.640231526312E+03 -0.72090E-03 -0.76098E-03 1504 0.152E-01 0.816E-02 DAV: 3 -0.640231514528E+03 0.11784E-04 -0.12841E-04 1408 0.235E-02 218 F= -.64777943E+03 E0= -.64777943E+03 d E =-.342687E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003427 1 .order -0.003359 -0.003811 -0.002907 step: 0.9738(harm= 1.0263) dis= 0.01462 next Energy= -647.784036 (dE=-0.803E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640226031344E+03 0.54950E-02 -0.32590E+00 1280 0.313E+00 0.434E-01 DAV: 2 -0.640232690518E+03 -0.66592E-02 -0.71043E-02 1504 0.466E-01 0.236E-01 DAV: 3 -0.640232430866E+03 0.25965E-03 -0.11291E-03 1728 0.687E-02 0.147E-01 DAV: 4 -0.640232463693E+03 -0.32827E-04 -0.11010E-03 1440 0.651E-02 0.340E-02 DAV: 5 -0.640232493039E+03 -0.29346E-04 -0.19263E-04 1408 0.275E-02 219 F= -.64778395E+03 E0= -.64778395E+03 d E =-.794384E-02 curvature: -3.17 expect dE=-0.115E+00 dE for cont linesearch -0.992E-10 trial: gam= 2.39605 g(F)= 0.364E-01 g(S)= 0.000E+00 ort = 0.174E-05 (trialstep = 0.637E-01) search vector abs. value= 0.593E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640233761909E+03 -0.12982E-02 -0.14474E-01 1408 0.651E-01 0.996E-02 DAV: 2 -0.640234080877E+03 -0.31897E-03 -0.32979E-03 1472 0.988E-02 0.478E-02 DAV: 3 -0.640234084797E+03 -0.39205E-05 -0.40526E-05 1088 0.144E-02 220 F= -.64778619E+03 E0= -.64778619E+03 d E =-.224239E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002242 1 .order -0.002218 -0.002321 -0.002115 step: 0.2547(harm= 0.7174) dis= 0.00946 next Energy= -647.797021 (dE=-0.131E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640234808575E+03 -0.72770E-03 -0.12894E+00 1280 0.194E+00 0.280E-01 DAV: 2 -0.640237408086E+03 -0.25995E-02 -0.27890E-02 1472 0.289E-01 0.144E-01 DAV: 3 -0.640237354571E+03 0.53515E-04 -0.40591E-04 1728 0.406E-02 221 F= -.64779141E+03 E0= -.64779141E+03 d E =-.746249E-02 curvature: -2.91 expect dE=-0.492E-01 dE for cont linesearch -0.211E-02 ZBRENT: increasing intervall opt : 0.6368 next Energy= -647.794545 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640227519681E+03 0.98884E-02 -0.51473E+00 1280 0.389E+00 0.561E-01 DAV: 2 -0.640237749691E+03 -0.10230E-01 -0.10962E-01 1472 0.575E-01 0.287E-01 DAV: 3 -0.640237537897E+03 0.21179E-03 -0.16021E-03 1728 0.810E-02 0.178E-01 DAV: 4 -0.640237653609E+03 -0.11571E-03 -0.16551E-03 1440 0.775E-02 0.418E-02 DAV: 5 -0.640237675029E+03 -0.21420E-04 -0.27693E-04 1472 0.322E-02 222 F= -.64779562E+03 E0= -.64779562E+03 d E =-.116734E-01 curvature: -4.34 expect dE=-0.950E-01 dE for cont linesearch -0.127E-05 trial: gam= 0.59783 g(F)= 0.219E-01 g(S)= 0.000E+00 ort =-0.416E-03 (trialstep = 0.178E+00) search vector abs. value= 0.233E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640238646895E+03 -0.99329E-03 -0.57157E-01 1344 0.128E+00 0.187E-01 DAV: 2 -0.640239888943E+03 -0.12420E-02 -0.13526E-02 1568 0.197E-01 0.948E-02 DAV: 3 -0.640239856024E+03 0.32918E-04 -0.20549E-04 1440 0.301E-02 223 F= -.64779886E+03 E0= -.64779886E+03 d E =-.323985E-02 trial-energy change: -0.003240 1 .order -0.003179 -0.003859 -0.002500 step: 0.5061(harm= 0.5061) dis= 0.01186 next Energy= -647.801097 (dE=-0.548E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640236343998E+03 0.35449E-02 -0.19063E+00 1280 0.233E+00 0.335E-01 DAV: 2 -0.640240144140E+03 -0.38001E-02 -0.42400E-02 1568 0.350E-01 0.178E-01 DAV: 3 -0.640239994537E+03 0.14960E-03 -0.72758E-04 1632 0.552E-02 0.110E-01 DAV: 4 -0.640240005678E+03 -0.11140E-04 -0.57609E-04 1472 0.462E-02 224 F= -.64780095E+03 E0= -.64780095E+03 d E =-.533066E-02 curvature: -2.73 expect dE=-0.665E-01 dE for cont linesearch -0.175E-03 trial: gam= 1.15813 g(F)= 0.244E-01 g(S)= 0.000E+00 ort =-0.387E-02 (trialstep = 0.173E+00) search vector abs. value= 0.329E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640240926508E+03 -0.93197E-03 -0.66637E-01 1344 0.137E+00 0.206E-01 DAV: 2 -0.640242310393E+03 -0.13839E-02 -0.14850E-02 1472 0.205E-01 0.103E-01 DAV: 3 -0.640242276648E+03 0.33744E-04 -0.20281E-04 1472 0.302E-02 225 F= -.64780454E+03 E0= -.64780454E+03 d E =-.359090E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003591 1 .order -0.003322 -0.003447 -0.003197 step: 0.6932(harm= 2.3814) dis= 0.01885 next Energy= -647.824639 (dE=-0.237E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640234340556E+03 0.79698E-02 -0.59386E+00 1280 0.409E+00 0.590E-01 DAV: 2 -0.640246328694E+03 -0.11988E-01 -0.12770E-01 1472 0.604E-01 0.309E-01 DAV: 3 -0.640245919129E+03 0.40956E-03 -0.17257E-03 1632 0.867E-02 0.193E-01 DAV: 4 -0.640245954451E+03 -0.35322E-04 -0.21771E-03 1440 0.877E-02 0.473E-02 DAV: 5 -0.640245975727E+03 -0.21276E-04 -0.36388E-04 1536 0.361E-02 226 F= -.64781218E+03 E0= -.64781218E+03 d E =-.112306E-01 curvature: -8.17 expect dE=-0.249E+00 dE for cont linesearch -0.221E-02 ZBRENT: increasing intervall opt : 1.7329 next Energy= -647.812589 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640189698957E+03 0.56255E-01 -0.23929E+01 1280 0.820E+00 0.117E+00 DAV: 2 -0.640239286759E+03 -0.49588E-01 -0.52210E-01 1472 0.122E+00 0.616E-01 DAV: 3 -0.640237468971E+03 0.18178E-02 -0.67316E-03 1696 0.173E-01 0.388E-01 DAV: 4 -0.640237413425E+03 0.55546E-04 -0.89067E-03 1440 0.179E-01 0.940E-02 DAV: 5 -0.640237489409E+03 -0.75984E-04 -0.15325E-03 1568 0.746E-02 0.695E-02 DAV: 6 -0.640237518553E+03 -0.29144E-04 -0.35381E-04 1376 0.362E-02 227 F= -.64781147E+03 E0= -.64781147E+03 d E =-.105211E-01 curvature: -1.51 expect dE=-0.200E+00 dE for cont linesearch -0.438E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.2034 next Energy= -647.814585 (dE=-0.136E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640232177499E+03 0.53119E-02 -0.61848E+00 1280 0.418E+00 0.593E-01 DAV: 2 -0.640245176947E+03 -0.12999E-01 -0.13845E-01 1472 0.624E-01 0.320E-01 DAV: 3 -0.640244639817E+03 0.53713E-03 -0.18438E-03 1600 0.904E-02 0.202E-01 DAV: 4 -0.640244666018E+03 -0.26201E-04 -0.28269E-03 1504 0.986E-02 0.559E-02 DAV: 5 -0.640244670642E+03 -0.46234E-05 -0.44761E-04 1536 0.396E-02 228 F= -.64781471E+03 E0= -.64781471E+03 d E =-.137552E-01 curvature: -8.27 expect dE=-0.546E+00 dE for cont linesearch -0.357E-05 trial: gam= 2.40098 g(F)= 0.661E-01 g(S)= 0.000E+00 ort =-0.376E-03 (trialstep = 0.636E-01) search vector abs. value= 0.196E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640246462867E+03 -0.17968E-02 -0.46722E-01 1344 0.116E+00 0.161E-01 DAV: 2 -0.640247393011E+03 -0.93014E-03 -0.98557E-03 1536 0.170E-01 0.894E-02 DAV: 3 -0.640247353430E+03 0.39581E-04 -0.11689E-04 1280 0.235E-02 229 F= -.64781850E+03 E0= -.64781850E+03 d E =-.379317E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003793 1 .order -0.003836 -0.004149 -0.003524 step: 0.2546(harm= 0.4225) dis= 0.01718 next Energy= -647.828477 (dE=-0.138E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640244113849E+03 0.32792E-02 -0.41857E+00 1280 0.347E+00 0.512E-01 DAV: 2 -0.640252655915E+03 -0.85421E-02 -0.90483E-02 1504 0.516E-01 0.264E-01 DAV: 3 -0.640252419273E+03 0.23664E-03 -0.12070E-03 1664 0.734E-02 0.165E-01 DAV: 4 -0.640252475467E+03 -0.56194E-04 -0.14866E-03 1536 0.735E-02 0.413E-02 DAV: 5 -0.640252476855E+03 -0.13878E-05 -0.23843E-04 1472 0.311E-02 230 F= -.64782692E+03 E0= -.64782692E+03 d E =-.122160E-01 curvature: -4.96 expect dE=-0.112E+00 dE for cont linesearch -0.240E-02 ZBRENT: increasing intervall opt : 0.6364 next Energy= -647.829288 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640214789573E+03 0.37686E-01 -0.16873E+01 1280 0.698E+00 0.102E+00 DAV: 2 -0.640250076561E+03 -0.35287E-01 -0.37058E-01 1472 0.105E+00 0.530E-01 DAV: 3 -0.640249028965E+03 0.10476E-02 -0.47554E-03 1664 0.148E-01 0.333E-01 DAV: 4 -0.640249169830E+03 -0.14086E-03 -0.63271E-03 1440 0.153E-01 0.844E-02 DAV: 5 -0.640249186396E+03 -0.16566E-04 -0.10498E-03 1568 0.647E-02 0.616E-02 DAV: 6 -0.640249206530E+03 -0.20133E-04 -0.31259E-04 1408 0.339E-02 231 F= -.64783007E+03 E0= -.64783007E+03 d E =-.153587E-01 curvature: -4.89 expect dE=-0.267E+00 dE for cont linesearch -0.466E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5190 next Energy= -647.830867 (dE=-0.162E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640248964627E+03 0.22177E-03 -0.15908E+00 1280 0.215E+00 0.306E-01 DAV: 2 -0.640252314961E+03 -0.33503E-02 -0.35144E-02 1504 0.321E-01 0.166E-01 DAV: 3 -0.640252214230E+03 0.10073E-03 -0.46508E-04 1600 0.466E-02 0.105E-01 DAV: 4 -0.640252281673E+03 -0.67443E-04 -0.70304E-04 1472 0.502E-02 232 F= -.64783120E+03 E0= -.64783120E+03 d E =-.164930E-01 curvature: -8.41 expect dE=-0.271E+00 dE for cont linesearch -0.137E-03 trial: gam= 0.57093 g(F)= 0.322E-01 g(S)= 0.000E+00 ort = 0.565E-02 (trialstep = 0.155E+00) search vector abs. value= 0.677E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640252985661E+03 -0.77143E-03 -0.10685E+00 1280 0.175E+00 0.243E-01 DAV: 2 -0.640255220546E+03 -0.22349E-02 -0.23872E-02 1472 0.264E-01 0.134E-01 DAV: 3 -0.640255122792E+03 0.97754E-04 -0.28996E-04 1600 0.353E-02 233 F= -.64783547E+03 E0= -.64783547E+03 d E =-.426906E-02 trial-energy change: -0.004269 1 .order -0.004472 -0.005484 -0.003460 step: 0.4191(harm= 0.4191) dis= 0.01776 next Energy= -647.838628 (dE=-0.743E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640250649759E+03 0.45708E-02 -0.31029E+00 1280 0.298E+00 0.442E-01 DAV: 2 -0.640256874068E+03 -0.62243E-02 -0.68050E-02 1504 0.446E-01 0.226E-01 DAV: 3 -0.640256677343E+03 0.19672E-03 -0.97958E-04 1632 0.634E-02 0.141E-01 DAV: 4 -0.640256699505E+03 -0.22162E-04 -0.10931E-03 1504 0.624E-02 0.347E-02 DAV: 5 -0.640256709804E+03 -0.10299E-04 -0.17608E-04 1440 0.255E-02 234 F= -.64783945E+03 E0= -.64783945E+03 d E =-.825458E-02 curvature: -4.00 expect dE=-0.104E+00 dE for cont linesearch -0.279E-03 ZBRENT: extrapolating opt : 0.5364 next Energy= -647.839857 (dE=-0.866E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640254821441E+03 0.18781E-02 -0.62003E-01 1280 0.133E+00 0.200E-01 DAV: 2 -0.640256175048E+03 -0.13536E-02 -0.14561E-02 1504 0.205E-01 0.100E-01 DAV: 3 -0.640256135089E+03 0.39960E-04 -0.17979E-04 1472 0.283E-02 235 F= -.64783992E+03 E0= -.64783992E+03 d E =-.872493E-02 curvature: -5.78 expect dE=-0.216E+00 dE for cont linesearch -0.272E-05 trial: gam= 1.06465 g(F)= 0.373E-01 g(S)= 0.000E+00 ort = 0.564E-03 (trialstep = 0.194E+00) search vector abs. value= 0.806E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640257581889E+03 -0.14068E-02 -0.18345E+00 1280 0.232E+00 0.346E-01 DAV: 2 -0.640261282998E+03 -0.37011E-02 -0.39968E-02 1472 0.346E-01 0.178E-01 DAV: 3 -0.640261169500E+03 0.11350E-03 -0.57787E-04 1600 0.502E-02 0.112E-01 DAV: 4 -0.640261188555E+03 -0.19055E-04 -0.69853E-04 1440 0.501E-02 236 F= -.64784689E+03 E0= -.64784689E+03 d E =-.696199E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006962 1 .order -0.006534 -0.007362 -0.005705 step: 0.7764(harm= 0.8626) dis= 0.03608 next Energy= -647.856282 (dE=-0.164E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640235443055E+03 0.25726E-01 -0.16720E+01 1280 0.701E+00 0.103E+00 DAV: 2 -0.640270318553E+03 -0.34875E-01 -0.37045E-01 1472 0.105E+00 0.535E-01 DAV: 3 -0.640269085357E+03 0.12332E-02 -0.48664E-03 1664 0.147E-01 0.339E-01 DAV: 4 -0.640269043363E+03 0.41994E-04 -0.68046E-03 1504 0.156E-01 0.849E-02 DAV: 5 -0.640269084013E+03 -0.40650E-04 -0.11481E-03 1536 0.650E-02 0.663E-02 DAV: 6 -0.640269087251E+03 -0.32372E-05 -0.32725E-04 1344 0.350E-02 237 F= -.64786021E+03 E0= -.64786021E+03 d E =-.202808E-01 curvature: -9.01 expect dE=-0.395E+00 dE for cont linesearch -0.258E-02 ZBRENT: increasing intervall opt : 1.9410 next Energy= -647.861374 (dE=-0.214E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640120830841E+03 0.14825E+00 -0.66714E+01 1280 0.140E+01 0.203E+00 DAV: 2 -0.640260222880E+03 -0.13939E+00 -0.14635E+00 1472 0.209E+00 0.107E+00 DAV: 3 -0.640255188888E+03 0.50340E-02 -0.18784E-02 1664 0.289E-01 0.680E-01 DAV: 4 -0.640254718452E+03 0.47044E-03 -0.26026E-02 1504 0.307E-01 0.160E-01 DAV: 5 -0.640254912676E+03 -0.19422E-03 -0.45511E-03 1568 0.130E-01 0.125E-01 DAV: 6 -0.640254919443E+03 -0.67670E-05 -0.10787E-03 1408 0.638E-02 0.613E-02 DAV: 7 -0.640255000022E+03 -0.80579E-04 -0.12243E-04 1216 0.243E-02 238 F= -.64785520E+03 E0= -.64785520E+03 d E =-.152749E-01 curvature: -4.08 expect dE=-0.114E+01 dE for cont linesearch -0.330E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.2108 next Energy= -647.863506 (dE=-0.236E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640213938938E+03 0.40981E-01 -0.26095E+01 1280 0.879E+00 0.130E+00 DAV: 2 -0.640271571533E+03 -0.57633E-01 -0.61389E-01 1472 0.134E+00 0.682E-01 DAV: 3 -0.640269337675E+03 0.22339E-02 -0.85710E-03 1600 0.196E-01 0.432E-01 DAV: 4 -0.640269436800E+03 -0.99126E-04 -0.12989E-02 1504 0.210E-01 0.129E-01 DAV: 5 -0.640269393156E+03 0.43645E-04 -0.19864E-03 1568 0.864E-02 0.914E-02 DAV: 6 -0.640269332077E+03 0.61078E-04 -0.74045E-04 1440 0.498E-02 239 F= -.64786414E+03 E0= -.64786414E+03 d E =-.242148E-01 curvature: -4.08 expect dE=-0.402E+00 dE for cont linesearch -0.133E-05 trial: gam= 2.74683 g(F)= 0.987E-01 g(S)= 0.000E+00 ort = 0.512E-03 (trialstep = 0.518E-01) search vector abs. value= 0.618E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640271612470E+03 -0.22193E-02 -0.88305E-01 1344 0.163E+00 0.233E-01 DAV: 2 -0.640273410628E+03 -0.17982E-02 -0.18951E-02 1504 0.240E-01 0.127E-01 DAV: 3 -0.640273340550E+03 0.70078E-04 -0.24203E-04 1536 0.332E-02 240 F= -.64786928E+03 E0= -.64786928E+03 d E =-.514342E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005143 1 .order -0.004940 -0.005188 -0.004693 step: 0.2072(harm= 0.5432) dis= 0.02736 next Energy= -647.891336 (dE=-0.272E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640266565173E+03 0.68455E-02 -0.79074E+00 1280 0.487E+00 0.728E-01 DAV: 2 -0.640282888959E+03 -0.16324E-01 -0.17066E-01 1472 0.721E-01 0.376E-01 DAV: 3 -0.640282452641E+03 0.43632E-03 -0.22070E-03 1600 0.100E-01 0.237E-01 DAV: 4 -0.640282536193E+03 -0.83552E-04 -0.30705E-03 1536 0.106E-01 0.594E-02 DAV: 5 -0.640282528876E+03 0.73170E-05 -0.51154E-04 1600 0.452E-02 241 F= -.64788161E+03 E0= -.64788161E+03 d E =-.174753E-01 curvature: -8.93 expect dE=-0.492E+00 dE for cont linesearch -0.569E-02 ZBRENT: increasing intervall opt : 0.5181 next Energy= -647.892472 (dE=-0.283E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640220761641E+03 0.61775E-01 -0.31823E+01 1280 0.978E+00 0.145E+00 DAV: 2 -0.640287882352E+03 -0.67121E-01 -0.69745E-01 1472 0.146E+00 0.754E-01 DAV: 3 -0.640285898194E+03 0.19842E-02 -0.87405E-03 1632 0.203E-01 0.478E-01 DAV: 4 -0.640286101083E+03 -0.20289E-03 -0.13011E-02 1472 0.220E-01 0.122E-01 DAV: 5 -0.640286105282E+03 -0.41996E-05 -0.22258E-03 1568 0.936E-02 0.938E-02 DAV: 6 -0.640286100302E+03 0.49800E-05 -0.68633E-04 1440 0.508E-02 242 F= -.64789022E+03 E0= -.64789022E+03 d E =-.260781E-01 curvature: -17.04 expect dE=-0.119E+01 dE for cont linesearch -0.108E-05 trial: gam= 0.51327 g(F)= 0.695E-01 g(S)= 0.000E+00 ort = 0.625E-03 (trialstep = 0.145E+00) search vector abs. value= 0.170E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640288816426E+03 -0.27111E-02 -0.20584E+00 1280 0.252E+00 0.374E-01 DAV: 2 -0.640293373370E+03 -0.45569E-02 -0.47769E-02 1472 0.384E-01 0.191E-01 DAV: 3 -0.640293271806E+03 0.10156E-03 -0.70875E-04 1664 0.570E-02 0.121E-01 DAV: 4 -0.640293365256E+03 -0.93450E-04 -0.75709E-04 1408 0.556E-02 243 F= -.64789866E+03 E0= -.64789866E+03 d E =-.843883E-02 trial-energy change: -0.008439 1 .order -0.008162 -0.010135 -0.006190 step: 0.3727(harm= 0.3727) dis= 0.02576 next Energy= -647.903235 (dE=-0.130E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640288414321E+03 0.48575E-02 -0.50713E+00 1280 0.395E+00 0.582E-01 DAV: 2 -0.640299265688E+03 -0.10851E-01 -0.11556E-01 1472 0.598E-01 0.301E-01 DAV: 3 -0.640298921584E+03 0.34410E-03 -0.17385E-03 1664 0.886E-02 0.189E-01 DAV: 4 -0.640298981653E+03 -0.60069E-04 -0.19690E-03 1504 0.868E-02 0.496E-02 DAV: 5 -0.640299019055E+03 -0.37402E-04 -0.33138E-04 1536 0.365E-02 244 F= -.64790596E+03 E0= -.64790596E+03 d E =-.157380E-01 curvature: -4.53 expect dE=-0.154E+00 dE for cont linesearch -0.797E-03 ZBRENT: increasing intervall opt : 0.8278 next Energy= -647.902271 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640248891498E+03 0.50090E-01 -0.20211E+01 1280 0.788E+00 0.114E+00 DAV: 2 -0.640291987205E+03 -0.43096E-01 -0.45496E-01 1472 0.120E+00 0.599E-01 DAV: 3 -0.640290484201E+03 0.15030E-02 -0.64375E-03 1664 0.172E-01 0.378E-01 DAV: 4 -0.640290475280E+03 0.89209E-05 -0.79444E-03 1472 0.174E-01 0.950E-02 DAV: 5 -0.640290544637E+03 -0.69357E-04 -0.13368E-03 1600 0.722E-02 0.696E-02 DAV: 6 -0.640290574033E+03 -0.29396E-04 -0.38038E-04 1408 0.373E-02 245 F= -.64790013E+03 E0= -.64790013E+03 d E =-.991740E-02 curvature: 20.94 expect dE= 0.350E+01 dE for cont linesearch 0.200E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5093 next Energy= -647.907136 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640278783644E+03 0.11761E-01 -0.98681E+00 1280 0.552E+00 0.794E-01 DAV: 2 -0.640300307206E+03 -0.21524E-01 -0.22875E-01 1504 0.840E-01 0.427E-01 DAV: 3 -0.640299466089E+03 0.84112E-03 -0.34949E-03 1632 0.124E-01 0.270E-01 DAV: 4 -0.640299519088E+03 -0.52999E-04 -0.43316E-03 1536 0.125E-01 0.744E-02 DAV: 5 -0.640299538102E+03 -0.19014E-04 -0.66820E-04 1536 0.514E-02 246 F= -.64790735E+03 E0= -.64790735E+03 d E =-.171343E-01 curvature: -1.24 expect dE=-0.674E-01 dE for cont linesearch -0.287E-06 trial: gam= 0.80181 g(F)= 0.545E-01 g(S)= 0.000E+00 ort = 0.628E-03 (trialstep = 0.218E+00) search vector abs. value= 0.115E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640302310483E+03 -0.27914E-02 -0.32367E+00 1344 0.316E+00 0.443E-01 DAV: 2 -0.640309100820E+03 -0.67903E-02 -0.72058E-02 1472 0.475E-01 0.241E-01 DAV: 3 -0.640308822190E+03 0.27863E-03 -0.10001E-03 1632 0.663E-02 0.154E-01 DAV: 4 -0.640308795443E+03 0.26748E-04 -0.13836E-03 1504 0.710E-02 0.379E-02 DAV: 5 -0.640308804582E+03 -0.91392E-05 -0.22610E-04 1472 0.288E-02 247 F= -.64791769E+03 E0= -.64791769E+03 d E =-.103349E-01 trial-energy change: -0.010335 1 .order -0.010320 -0.011982 -0.008658 step: 0.7854(harm= 0.7854) dis= 0.04681 next Energy= -647.928944 (dE=-0.216E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640274132705E+03 0.34663E-01 -0.21968E+01 1280 0.823E+00 0.119E+00 DAV: 2 -0.640321303296E+03 -0.47171E-01 -0.49632E-01 1472 0.124E+00 0.618E-01 DAV: 3 -0.640319707639E+03 0.15957E-02 -0.65921E-03 1632 0.172E-01 0.393E-01 DAV: 4 -0.640319695938E+03 0.11701E-04 -0.92805E-03 1504 0.184E-01 0.987E-02 DAV: 5 -0.640319745491E+03 -0.49553E-04 -0.14999E-03 1600 0.748E-02 0.765E-02 DAV: 6 -0.640319738094E+03 0.73965E-05 -0.45264E-04 1472 0.414E-02 248 F= -.64793087E+03 E0= -.64793087E+03 d E =-.235210E-01 curvature: -8.20 expect dE=-0.525E+00 dE for cont linesearch -0.413E-03 trial: gam= 1.02224 g(F)= 0.641E-01 g(S)= 0.000E+00 ort = 0.760E-02 (trialstep = 0.297E+00) search vector abs. value= 0.128E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640320838957E+03 -0.10935E-02 -0.58236E+00 1280 0.428E+00 0.646E-01 DAV: 2 -0.640333820256E+03 -0.12981E-01 -0.13702E-01 1504 0.661E-01 0.337E-01 DAV: 3 -0.640333434835E+03 0.38542E-03 -0.22076E-03 1664 0.989E-02 0.214E-01 DAV: 4 -0.640333516093E+03 -0.81258E-04 -0.21351E-03 1472 0.884E-02 0.587E-02 DAV: 5 -0.640333561351E+03 -0.45258E-04 -0.36238E-04 1600 0.404E-02 249 F= -.64794529E+03 E0= -.64794529E+03 d E =-.144196E-01 trial-energy change: -0.014420 1 .order -0.014782 -0.021364 -0.008200 step: 0.4827(harm= 0.4827) dis= 0.03228 next Energy= -647.948208 (dE=-0.173E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640331040293E+03 0.24758E-02 -0.22575E+00 1280 0.266E+00 0.408E-01 DAV: 2 -0.640336118121E+03 -0.50778E-02 -0.53851E-02 1536 0.414E-01 0.208E-01 DAV: 3 -0.640335979087E+03 0.13903E-03 -0.86076E-04 1664 0.624E-02 0.132E-01 DAV: 4 -0.640336041181E+03 -0.62094E-04 -0.88059E-04 1472 0.568E-02 250 F= -.64794805E+03 E0= -.64794805E+03 d E =-.171792E-01 curvature: -4.30 expect dE=-0.161E+00 dE for cont linesearch -0.287E-04 trial: gam= 0.74375 g(F)= 0.376E-01 g(S)= 0.000E+00 ort =-0.292E-02 (trialstep = 0.334E+00) search vector abs. value= 0.741E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640335505570E+03 0.47352E-03 -0.45413E+00 1280 0.378E+00 0.573E-01 DAV: 2 -0.640345694319E+03 -0.10189E-01 -0.10704E-01 1440 0.587E-01 0.294E-01 DAV: 3 -0.640345401419E+03 0.29290E-03 -0.15729E-03 1728 0.840E-02 0.188E-01 DAV: 4 -0.640345482756E+03 -0.81338E-04 -0.21179E-03 1472 0.876E-02 0.524E-02 DAV: 5 -0.640345499923E+03 -0.17167E-04 -0.33104E-04 1600 0.369E-02 251 F= -.64795844E+03 E0= -.64795844E+03 d E =-.103842E-01 trial-energy change: -0.010384 1 .order -0.009859 -0.011836 -0.007882 step: 0.6070(harm= 1.0011) dis= 0.03223 next Energy= -647.961931 (dE=-0.139E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640343080289E+03 0.24025E-02 -0.30081E+00 1280 0.308E+00 0.464E-01 DAV: 2 -0.640349942061E+03 -0.68618E-02 -0.71660E-02 1440 0.480E-01 0.238E-01 DAV: 3 -0.640349748966E+03 0.19309E-03 -0.10179E-03 1728 0.679E-02 0.153E-01 DAV: 4 -0.640349815240E+03 -0.66274E-04 -0.14117E-03 1504 0.714E-02 0.431E-02 DAV: 5 -0.640349828381E+03 -0.13141E-04 -0.21524E-04 1440 0.303E-02 252 F= -.64796347E+03 E0= -.64796347E+03 d E =-.154150E-01 curvature: -6.81 expect dE=-0.327E+00 dE for cont linesearch -0.112E-02 ZBRENT: increasing intervall opt : 1.1520 next Energy= -647.962642 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640322608658E+03 0.27207E-01 -0.12002E+01 1280 0.616E+00 0.916E-01 DAV: 2 -0.640349498548E+03 -0.26890E-01 -0.28088E-01 1440 0.955E-01 0.476E-01 DAV: 3 -0.640348634991E+03 0.86356E-03 -0.39968E-03 1728 0.134E-01 0.306E-01 DAV: 4 -0.640348710363E+03 -0.75372E-04 -0.55288E-03 1504 0.142E-01 0.832E-02 DAV: 5 -0.640348734092E+03 -0.23729E-04 -0.87746E-04 1568 0.598E-02 253 F= -.64796372E+03 E0= -.64796372E+03 d E =-.156701E-01 curvature: 5.03 expect dE= 0.698E+00 dE for cont linesearch 0.960E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8692 next Energy= -647.964912 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640344136278E+03 0.45741E-02 -0.32174E+00 1280 0.320E+00 0.460E-01 DAV: 2 -0.640351245062E+03 -0.71088E-02 -0.74236E-02 1536 0.492E-01 0.251E-01 DAV: 3 -0.640350980746E+03 0.26432E-03 -0.11039E-03 1696 0.693E-02 0.162E-01 DAV: 4 -0.640351021624E+03 -0.40878E-04 -0.14542E-03 1504 0.728E-02 0.422E-02 DAV: 5 -0.640351039531E+03 -0.17907E-04 -0.22414E-04 1440 0.302E-02 254 F= -.64796533E+03 E0= -.64796533E+03 d E =-.172784E-01 curvature: -7.57 expect dE=-0.621E+00 dE for cont linesearch -0.479E-04 trial: gam= 1.91079 g(F)= 0.821E-01 g(S)= 0.000E+00 ort = 0.217E-02 (trialstep = 0.117E+00) search vector abs. value= 0.279E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640354371251E+03 -0.33496E-02 -0.22425E+00 1344 0.266E+00 0.386E-01 DAV: 2 -0.640359267309E+03 -0.48961E-02 -0.52177E-02 1472 0.410E-01 0.204E-01 DAV: 3 -0.640359096808E+03 0.17050E-03 -0.81469E-04 1696 0.582E-02 0.131E-01 DAV: 4 -0.640359079264E+03 0.17544E-04 -0.92428E-04 1472 0.581E-02 255 F= -.64797431E+03 E0= -.64797431E+03 d E =-.898140E-02 trial-energy change: -0.008981 1 .order -0.008639 -0.010085 -0.007194 step: 0.4081(harm= 0.4081) dis= 0.04351 next Energy= -647.982919 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640341548039E+03 0.17549E-01 -0.13912E+01 1280 0.663E+00 0.994E-01 DAV: 2 -0.640372295144E+03 -0.30747E-01 -0.32738E-01 1472 0.102E+00 0.500E-01 DAV: 3 -0.640371392870E+03 0.90227E-03 -0.50604E-03 1728 0.146E-01 0.321E-01 DAV: 4 -0.640371370183E+03 0.22688E-04 -0.56504E-03 1504 0.143E-01 0.856E-02 DAV: 5 -0.640371417560E+03 -0.47377E-04 -0.89418E-04 1600 0.591E-02 256 F= -.64798909E+03 E0= -.64798909E+03 d E =-.237592E-01 curvature: -6.61 expect dE=-0.282E+00 dE for cont linesearch -0.249E-02 ZBRENT: increasing intervall opt : 0.9902 next Energy= -647.991046 (dE=-0.257E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640241634568E+03 0.12974E+00 -0.55405E+01 1280 0.132E+01 0.197E+00 DAV: 2 -0.640364640959E+03 -0.12301E+00 -0.13000E+00 1472 0.204E+00 0.100E+00 DAV: 3 -0.640360792937E+03 0.38480E-02 -0.19182E-02 1728 0.286E-01 0.644E-01 DAV: 4 -0.640360422772E+03 0.37017E-03 -0.22914E-02 1472 0.288E-01 0.167E-01 DAV: 5 -0.640360604494E+03 -0.18172E-03 -0.36903E-03 1600 0.120E-01 0.121E-01 DAV: 6 -0.640360604869E+03 -0.37524E-06 -0.11519E-03 1440 0.660E-02 0.586E-02 DAV: 7 -0.640360657383E+03 -0.52514E-04 -0.12619E-04 1280 0.225E-02 257 F= -.64798403E+03 E0= -.64798403E+03 d E =-.186959E-01 curvature: -5.20 expect dE=-0.106E+01 dE for cont linesearch -0.570E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6231 next Energy= -647.992575 (dE=-0.272E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640325230812E+03 0.35374E-01 -0.21944E+01 1280 0.835E+00 0.124E+00 DAV: 2 -0.640375623935E+03 -0.50393E-01 -0.53664E-01 1536 0.131E+00 0.638E-01 DAV: 3 -0.640373824609E+03 0.17993E-02 -0.86698E-03 1664 0.189E-01 0.410E-01 DAV: 4 -0.640373770009E+03 0.54600E-04 -0.98081E-03 1536 0.186E-01 0.120E-01 DAV: 5 -0.640373818962E+03 -0.48953E-04 -0.14349E-03 1536 0.767E-02 0.783E-02 DAV: 6 -0.640373803571E+03 0.15390E-04 -0.57266E-04 1472 0.442E-02 258 F= -.64799343E+03 E0= -.64799343E+03 d E =-.280959E-01 curvature: -3.18 expect dE=-0.214E+00 dE for cont linesearch -0.133E-04 trial: gam= 0.71503 g(F)= 0.673E-01 g(S)= 0.000E+00 ort = 0.342E-02 (trialstep = 0.218E+00) search vector abs. value= 0.150E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640375263887E+03 -0.14449E-02 -0.44476E+00 1344 0.375E+00 0.544E-01 DAV: 2 -0.640384801797E+03 -0.95379E-02 -0.10426E-01 1536 0.581E-01 0.286E-01 DAV: 3 -0.640384409591E+03 0.39221E-03 -0.16092E-03 1664 0.823E-02 0.185E-01 DAV: 4 -0.640384340074E+03 0.69518E-04 -0.20087E-03 1536 0.857E-02 0.511E-02 DAV: 5 -0.640384349230E+03 -0.91566E-05 -0.32623E-04 1536 0.354E-02 259 F= -.64800584E+03 E0= -.64800584E+03 d E =-.124114E-01 trial-energy change: -0.012411 1 .order -0.012241 -0.015218 -0.009264 step: 0.5577(harm= 0.5577) dis= 0.04159 next Energy= -648.012874 (dE=-0.194E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640365447826E+03 0.18892E-01 -0.10773E+01 1280 0.584E+00 0.870E-01 DAV: 2 -0.640389090380E+03 -0.23643E-01 -0.25668E-01 1504 0.909E-01 0.440E-01 DAV: 3 -0.640388244614E+03 0.84577E-03 -0.38359E-03 1696 0.127E-01 0.284E-01 DAV: 4 -0.640388129691E+03 0.11492E-03 -0.47708E-03 1536 0.132E-01 0.784E-02 DAV: 5 -0.640388151466E+03 -0.21775E-04 -0.77895E-04 1568 0.553E-02 260 F= -.64801275E+03 E0= -.64801275E+03 d E =-.193256E-01 curvature: -6.00 expect dE=-0.418E+00 dE for cont linesearch -0.316E-05 trial: gam= 1.06510 g(F)= 0.697E-01 g(S)= 0.000E+00 ort =-0.888E-03 (trialstep = 0.243E+00) search vector abs. value= 0.177E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640385719160E+03 0.24105E-02 -0.65251E+00 1280 0.452E+00 0.678E-01 DAV: 2 -0.640400309882E+03 -0.14591E-01 -0.15610E-01 1472 0.700E-01 0.344E-01 DAV: 3 -0.640399797996E+03 0.51189E-03 -0.23625E-03 1632 0.101E-01 0.221E-01 DAV: 4 -0.640399797838E+03 0.15813E-06 -0.31063E-03 1504 0.106E-01 0.660E-02 DAV: 5 -0.640399813895E+03 -0.16057E-04 -0.50670E-04 1568 0.449E-02 261 F= -.64802708E+03 E0= -.64802708E+03 d E =-.143324E-01 trial-energy change: -0.014332 1 .order -0.014103 -0.016681 -0.011525 step: 0.7847(harm= 0.7847) dis= 0.06521 next Energy= -648.039737 (dE=-0.270E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640334515686E+03 0.65282E-01 -0.32461E+01 1280 0.101E+01 0.149E+00 DAV: 2 -0.640405660750E+03 -0.71145E-01 -0.75860E-01 1472 0.155E+00 0.767E-01 DAV: 3 -0.640403006191E+03 0.26546E-02 -0.11287E-02 1664 0.220E-01 0.495E-01 DAV: 4 -0.640402609728E+03 0.39646E-03 -0.15150E-02 1504 0.236E-01 0.141E-01 DAV: 5 -0.640402668740E+03 -0.59012E-04 -0.25141E-03 1568 0.987E-02 0.101E-01 DAV: 6 -0.640402640798E+03 0.27942E-04 -0.90079E-04 1440 0.579E-02 262 F= -.64803662E+03 E0= -.64803662E+03 d E =-.238687E-01 curvature: -10.10 expect dE=-0.787E+00 dE for cont linesearch -0.567E-03 trial: gam= 1.24385 g(F)= 0.780E-01 g(S)= 0.000E+00 ort =-0.997E-02 (trialstep = 0.223E+00) search vector abs. value= 0.279E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640389291899E+03 0.13377E-01 -0.86980E+00 1280 0.529E+00 0.774E-01 DAV: 2 -0.640408862961E+03 -0.19571E-01 -0.20754E-01 1472 0.819E-01 0.393E-01 DAV: 3 -0.640408235514E+03 0.62745E-03 -0.30874E-03 1664 0.114E-01 0.254E-01 DAV: 4 -0.640408253855E+03 -0.18341E-04 -0.39500E-03 1504 0.121E-01 0.718E-02 DAV: 5 -0.640408293327E+03 -0.39472E-04 -0.63849E-04 1568 0.509E-02 263 F= -.64804647E+03 E0= -.64804647E+03 d E =-.985439E-02 trial-energy change: -0.009854 1 .order -0.010015 -0.014588 -0.005442 step: 0.3550(harm= 0.3550) dis= 0.03815 next Energy= -648.048254 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640400691947E+03 0.75619E-02 -0.30781E+00 1280 0.315E+00 0.468E-01 DAV: 2 -0.640407713016E+03 -0.70211E-02 -0.74981E-02 1472 0.491E-01 0.233E-01 DAV: 3 -0.640407510355E+03 0.20266E-03 -0.11407E-03 1664 0.701E-02 0.150E-01 DAV: 4 -0.640407575764E+03 -0.65409E-04 -0.15219E-03 1504 0.753E-02 0.465E-02 DAV: 5 -0.640407592736E+03 -0.16972E-04 -0.22698E-04 1504 0.314E-02 264 F= -.64804841E+03 E0= -.64804841E+03 d E =-.117901E-01 curvature: -7.56 expect dE=-0.315E+00 dE for cont linesearch -0.679E-05 trial: gam= 0.11404 g(F)= 0.417E-01 g(S)= 0.000E+00 ort = 0.158E-02 (trialstep = 0.249E+00) search vector abs. value= 0.784E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640413196558E+03 -0.56208E-02 -0.54739E-01 1408 0.133E+00 0.182E-01 DAV: 2 -0.640414400428E+03 -0.12039E-02 -0.14632E-02 1600 0.214E-01 0.102E-01 DAV: 3 -0.640414322620E+03 0.77808E-04 -0.39564E-04 1600 0.405E-02 265 F= -.64805629E+03 E0= -.64805629E+03 d E =-.787525E-02 trial-energy change: -0.007875 1 .order -0.007779 -0.010427 -0.005130 step: 0.4902(harm= 0.4902) dis= 0.00741 next Energy= -648.058673 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640414968697E+03 -0.56827E-03 -0.50506E-01 1408 0.127E+00 0.181E-01 DAV: 2 -0.640415903745E+03 -0.93505E-03 -0.12349E-02 1600 0.199E-01 0.110E-01 DAV: 3 -0.640415807542E+03 0.96202E-04 -0.44578E-04 1568 0.429E-02 266 F= -.64805888E+03 E0= -.64805888E+03 d E =-.104738E-01 curvature: -0.46 expect dE=-0.177E-01 dE for cont linesearch -0.176E-05 trial: gam= 0.92370 g(F)= 0.386E-01 g(S)= 0.000E+00 ort = 0.549E-03 (trialstep = 0.219E+00) search vector abs. value= 0.106E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640421907363E+03 -0.60036E-02 -0.48258E-01 1408 0.124E+00 0.164E-01 DAV: 2 -0.640422923948E+03 -0.10166E-02 -0.11023E-02 1600 0.184E-01 0.905E-02 DAV: 3 -0.640422879628E+03 0.44320E-04 -0.15784E-04 1408 0.262E-02 267 F= -.64806680E+03 E0= -.64806680E+03 d E =-.791809E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007918 1 .order -0.007883 -0.008558 -0.007207 step: 0.8750(harm= 1.3852) dis= 0.01326 next Energy= -648.085981 (dE=-0.271E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640426670279E+03 -0.37463E-02 -0.43404E+00 1280 0.372E+00 0.478E-01 DAV: 2 -0.640435874233E+03 -0.92040E-02 -0.10070E-01 1536 0.553E-01 0.250E-01 DAV: 3 -0.640435419721E+03 0.45451E-03 -0.14187E-03 1728 0.768E-02 0.166E-01 DAV: 4 -0.640435263786E+03 0.15594E-03 -0.18673E-03 1536 0.844E-02 0.467E-02 DAV: 5 -0.640435290456E+03 -0.26670E-04 -0.35281E-04 1536 0.356E-02 268 F= -.64808180E+03 E0= -.64808180E+03 d E =-.229141E-01 curvature: -1.52 expect dE=-0.504E-01 dE for cont linesearch -0.229E-02 ZBRENT: increasing intervall opt : 2.1875 next Energy= -648.071791 (dE=-0.129E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640384132123E+03 0.51132E-01 -0.17503E+01 1280 0.747E+00 0.963E-01 DAV: 2 -0.640422629013E+03 -0.38497E-01 -0.41766E-01 1504 0.112E+00 0.504E-01 DAV: 3 -0.640420664438E+03 0.19646E-02 -0.56342E-03 1760 0.155E-01 0.335E-01 DAV: 4 -0.640419847158E+03 0.81728E-03 -0.80192E-03 1504 0.175E-01 0.956E-02 DAV: 5 -0.640419932683E+03 -0.85525E-04 -0.15119E-03 1536 0.734E-02 0.633E-02 DAV: 6 -0.640419937467E+03 -0.47846E-05 -0.26589E-04 1504 0.330E-02 269 F= -.64807182E+03 E0= -.64807182E+03 d E =-.129341E-01 curvature: 6.65 expect dE= 0.139E+01 dE for cont linesearch 0.472E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.2889 next Energy= -648.084418 (dE=-0.255E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640419815538E+03 0.11714E-03 -0.81885E+00 1280 0.513E+00 0.646E-01 DAV: 2 -0.640437571628E+03 -0.17756E-01 -0.19327E-01 1536 0.764E-01 0.346E-01 DAV: 3 -0.640436607315E+03 0.96431E-03 -0.26598E-03 1728 0.105E-01 0.230E-01 DAV: 4 -0.640436206780E+03 0.40053E-03 -0.38476E-03 1536 0.120E-01 0.660E-02 DAV: 5 -0.640436244595E+03 -0.37815E-04 -0.71115E-04 1568 0.497E-02 270 F= -.64808442E+03 E0= -.64808442E+03 d E =-.255341E-01 curvature: -0.37 expect dE=-0.241E-01 dE for cont linesearch -0.602E-08 trial: gam= 1.75863 g(F)= 0.654E-01 g(S)= 0.000E+00 ort =-0.417E-04 (trialstep = 0.117E+00) search vector abs. value= 0.395E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640441121591E+03 -0.49148E-02 -0.55548E-01 1408 0.132E+00 0.161E-01 DAV: 2 -0.640442295133E+03 -0.11735E-02 -0.13048E-02 1504 0.201E-01 0.947E-02 DAV: 3 -0.640442215078E+03 0.80055E-04 -0.20604E-04 1568 0.292E-02 271 F= -.64809095E+03 E0= -.64809095E+03 d E =-.653479E-02 trial-energy change: -0.006535 1 .order -0.006528 -0.007626 -0.005429 step: 0.4055(harm= 0.4055) dis= 0.01186 next Energy= -648.097656 (dE=-0.132E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640441377906E+03 0.91723E-03 -0.33640E+00 1344 0.325E+00 0.427E-01 DAV: 2 -0.640448457231E+03 -0.70793E-02 -0.80192E-02 1536 0.497E-01 0.229E-01 DAV: 3 -0.640448041227E+03 0.41600E-03 -0.13730E-03 1664 0.762E-02 0.151E-01 DAV: 4 -0.640447861938E+03 0.17929E-03 -0.11603E-03 1536 0.669E-02 0.465E-02 DAV: 5 -0.640447890041E+03 -0.28103E-04 -0.24530E-04 1568 0.295E-02 272 F= -.64809805E+03 E0= -.64809805E+03 d E =-.136340E-01 curvature: -1.23 expect dE=-0.320E-01 dE for cont linesearch -0.303E-04 trial: gam= 0.31784 g(F)= 0.261E-01 g(S)= 0.000E+00 ort = 0.313E-02 (trialstep = 0.175E+00) search vector abs. value= 0.680E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640451389479E+03 -0.35275E-02 -0.20981E-01 1408 0.793E-01 0.116E-01 DAV: 2 -0.640451873782E+03 -0.48430E-03 -0.53745E-03 1504 0.125E-01 0.543E-02 DAV: 3 -0.640451857242E+03 0.16540E-04 -0.72845E-05 1184 0.179E-02 273 F= -.64810262E+03 E0= -.64810262E+03 d E =-.456580E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004566 1 .order -0.004570 -0.004730 -0.004410 step: 0.6982(harm= 2.5787) dis= 0.00989 next Energy= -648.132991 (dE=-0.349E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640457509592E+03 -0.56358E-02 -0.18698E+00 1280 0.236E+00 0.324E-01 DAV: 2 -0.640461569296E+03 -0.40597E-02 -0.45347E-02 1536 0.365E-01 0.168E-01 DAV: 3 -0.640461378118E+03 0.19118E-03 -0.74896E-04 1696 0.534E-02 0.112E-01 DAV: 4 -0.640461305096E+03 0.73021E-04 -0.72618E-04 1536 0.523E-02 274 F= -.64811387E+03 E0= -.64811387E+03 d E =-.158166E-01 curvature: -1.26 expect dE=-0.296E-01 dE for cont linesearch -0.506E-02 ZBRENT: increasing intervall opt : 1.7455 next Energy= -648.122064 (dE=-0.240E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640452987451E+03 0.83907E-02 -0.75546E+00 1280 0.475E+00 0.659E-01 DAV: 2 -0.640469757403E+03 -0.16770E-01 -0.18684E-01 1504 0.741E-01 0.336E-01 DAV: 3 -0.640468949205E+03 0.80820E-03 -0.30038E-03 1696 0.108E-01 0.223E-01 DAV: 4 -0.640468599861E+03 0.34934E-03 -0.30239E-03 1504 0.107E-01 0.690E-02 DAV: 5 -0.640468658396E+03 -0.58535E-04 -0.57044E-04 1536 0.437E-02 275 F= -.64812486E+03 E0= -.64812486E+03 d E =-.268048E-01 curvature: -2.03 expect dE=-0.175E+00 dE for cont linesearch -0.359E-03 trial: gam= 3.27128 g(F)= 0.862E-01 g(S)= 0.000E+00 ort = 0.346E-02 (trialstep = 0.397E-01) search vector abs. value= 0.836E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640471633761E+03 -0.30339E-02 -0.13420E-01 1408 0.645E-01 0.991E-02 DAV: 2 -0.640471957997E+03 -0.32424E-03 -0.36475E-03 1504 0.104E-01 0.436E-02 DAV: 3 -0.640471953248E+03 0.47487E-05 -0.47435E-05 1088 0.159E-02 276 F= -.64812862E+03 E0= -.64812862E+03 d E =-.375872E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003759 1 .order -0.003760 -0.003875 -0.003645 step: 0.1589(harm= 0.6681) dis= 0.00714 next Energy= -648.157445 (dE=-0.326E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640477836021E+03 -0.58780E-02 -0.11957E+00 1280 0.192E+00 0.258E-01 DAV: 2 -0.640480408710E+03 -0.25727E-02 -0.28772E-02 1504 0.297E-01 0.132E-01 DAV: 3 -0.640480296446E+03 0.11226E-03 -0.44413E-04 1696 0.413E-02 0.881E-02 DAV: 4 -0.640480261890E+03 0.34556E-04 -0.50744E-04 1504 0.441E-02 277 F= -.64813832E+03 E0= -.64813832E+03 d E =-.134618E-01 curvature: -0.98 expect dE=-0.388E-01 dE for cont linesearch -0.529E-02 ZBRENT: increasing intervall opt : 0.3972 next Energy= -648.148438 (dE=-0.236E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640479563229E+03 0.73322E-03 -0.48319E+00 1280 0.387E+00 0.526E-01 DAV: 2 -0.640490202075E+03 -0.10639E-01 -0.11873E-01 1568 0.603E-01 0.264E-01 DAV: 3 -0.640489707904E+03 0.49417E-03 -0.17634E-03 1728 0.834E-02 0.177E-01 DAV: 4 -0.640489522129E+03 0.18578E-03 -0.21350E-03 1504 0.906E-02 0.526E-02 DAV: 5 -0.640489550901E+03 -0.28771E-04 -0.37934E-04 1568 0.362E-02 278 F= -.64815041E+03 E0= -.64815041E+03 d E =-.255503E-01 curvature: -1.88 expect dE=-0.271E-01 dE for cont linesearch -0.189E-02 ZBRENT: increasing intervall opt : 0.8739 next Energy= -648.146046 (dE=-0.212E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640438029950E+03 0.51492E-01 -0.19304E+01 1280 0.774E+00 0.104E+00 DAV: 2 -0.640481103236E+03 -0.43073E-01 -0.47606E-01 1568 0.120E+00 0.530E-01 DAV: 3 -0.640479039803E+03 0.20634E-02 -0.68108E-03 1696 0.164E-01 0.355E-01 DAV: 4 -0.640478165011E+03 0.87479E-03 -0.85716E-03 1536 0.181E-01 0.104E-01 DAV: 5 -0.640478268450E+03 -0.10344E-03 -0.15340E-03 1568 0.726E-02 0.719E-02 DAV: 6 -0.640478263929E+03 0.45213E-05 -0.37937E-04 1376 0.369E-02 279 F= -.64814474E+03 E0= -.64814474E+03 d E =-.198848E-01 curvature: 4.34 expect dE= 0.514E+00 dE for cont linesearch 0.147E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5654 next Energy= -648.152844 (dE=-0.280E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640473742093E+03 0.45264E-02 -0.80638E+00 1280 0.500E+00 0.660E-01 DAV: 2 -0.640491431850E+03 -0.17690E-01 -0.19676E-01 1536 0.776E-01 0.346E-01 DAV: 3 -0.640490504274E+03 0.92758E-03 -0.29096E-03 1728 0.107E-01 0.233E-01 DAV: 4 -0.640490100774E+03 0.40350E-03 -0.39887E-03 1472 0.122E-01 0.712E-02 DAV: 5 -0.640490135815E+03 -0.35040E-04 -0.69897E-04 1568 0.487E-02 280 F= -.64815297E+03 E0= -.64815297E+03 d E =-.281169E-01 curvature: -0.72 expect dE=-0.197E-01 dE for cont linesearch -0.292E-06 trial: gam= 0.50662 g(F)= 0.273E-01 g(S)= 0.000E+00 ort = 0.582E-03 (trialstep = 0.145E+00) search vector abs. value= 0.243E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640491949284E+03 -0.18485E-02 -0.48525E-01 1280 0.122E+00 0.153E-01 DAV: 2 -0.640493001215E+03 -0.10519E-02 -0.11504E-02 1504 0.188E-01 0.887E-02 DAV: 3 -0.640492936233E+03 0.64982E-04 -0.16962E-04 1504 0.260E-02 281 F= -.64815651E+03 E0= -.64815651E+03 d E =-.353385E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003534 1 .order -0.003568 -0.004003 -0.003133 step: 0.5795(harm= 0.6664) dis= 0.01402 next Energy= -648.162181 (dE=-0.921E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640486929552E+03 0.60717E-02 -0.43359E+00 1280 0.365E+00 0.492E-01 DAV: 2 -0.640496495206E+03 -0.95657E-02 -0.10566E-01 1472 0.567E-01 0.256E-01 DAV: 3 -0.640496051247E+03 0.44396E-03 -0.16279E-03 1728 0.806E-02 0.169E-01 DAV: 4 -0.640495877165E+03 0.17408E-03 -0.16809E-03 1536 0.793E-02 0.470E-02 DAV: 5 -0.640495906046E+03 -0.28881E-04 -0.31592E-04 1568 0.328E-02 282 F= -.64816168E+03 E0= -.64816168E+03 d E =-.870909E-02 curvature: -2.84 expect dE=-0.780E-01 dE for cont linesearch -0.698E-04 trial: gam= 0.79256 g(F)= 0.274E-01 g(S)= 0.000E+00 ort = 0.244E-02 (trialstep = 0.232E+00) search vector abs. value= 0.184E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640499012082E+03 -0.31349E-02 -0.88019E-01 1280 0.166E+00 0.230E-01 DAV: 2 -0.640501011144E+03 -0.19991E-02 -0.22207E-02 1504 0.262E-01 0.113E-01 DAV: 3 -0.640500939620E+03 0.71524E-04 -0.37005E-04 1664 0.376E-02 283 F= -.64816772E+03 E0= -.64816772E+03 d E =-.603412E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006034 1 .order -0.006011 -0.006805 -0.005216 step: 0.9271(harm= 0.9926) dis= 0.01722 next Energy= -648.176255 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640490970692E+03 0.10040E-01 -0.78589E+00 1280 0.496E+00 0.665E-01 DAV: 2 -0.640508156273E+03 -0.17186E-01 -0.19101E-01 1504 0.772E-01 0.347E-01 DAV: 3 -0.640507415584E+03 0.74069E-03 -0.33604E-03 1728 0.113E-01 0.228E-01 DAV: 4 -0.640507118263E+03 0.29732E-03 -0.27497E-03 1536 0.102E-01 0.667E-02 DAV: 5 -0.640507182430E+03 -0.64168E-04 -0.53938E-04 1536 0.440E-02 284 F= -.64817698E+03 E0= -.64817698E+03 d E =-.152991E-01 curvature: -3.08 expect dE=-0.106E+00 dE for cont linesearch -0.152E-03 trial: gam= 1.27203 g(F)= 0.345E-01 g(S)= 0.000E+00 ort = 0.301E-02 (trialstep = 0.201E+00) search vector abs. value= 0.339E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640510011326E+03 -0.28931E-02 -0.11013E+00 1280 0.189E+00 0.263E-01 DAV: 2 -0.640512601431E+03 -0.25901E-02 -0.28677E-02 1536 0.302E-01 0.131E-01 DAV: 3 -0.640512501945E+03 0.99487E-04 -0.44251E-04 1664 0.423E-02 285 F= -.64818320E+03 E0= -.64818320E+03 d E =-.621852E-02 trial-energy change: -0.006219 1 .order -0.006133 -0.007694 -0.004572 step: 0.4947(harm= 0.4947) dis= 0.01389 next Energy= -648.186463 (dE=-0.948E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640509891859E+03 0.27096E-02 -0.23248E+00 1280 0.274E+00 0.370E-01 DAV: 2 -0.640514982186E+03 -0.50903E-02 -0.56778E-02 1568 0.428E-01 0.194E-01 DAV: 3 -0.640514775771E+03 0.20642E-03 -0.95386E-04 1696 0.609E-02 0.128E-01 DAV: 4 -0.640514727180E+03 0.48591E-04 -0.94336E-04 1504 0.600E-02 286 F= -.64818675E+03 E0= -.64818675E+03 d E =-.976589E-02 curvature: -2.19 expect dE=-0.443E-01 dE for cont linesearch -0.377E-04 trial: gam= 0.73325 g(F)= 0.202E-01 g(S)= 0.000E+00 ort =-0.242E-02 (trialstep = 0.260E+00) search vector abs. value= 0.199E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640515935879E+03 -0.11601E-02 -0.10115E+00 1280 0.181E+00 0.257E-01 DAV: 2 -0.640518273091E+03 -0.23372E-02 -0.25982E-02 1536 0.289E-01 0.127E-01 DAV: 3 -0.640518192543E+03 0.80548E-04 -0.43427E-04 1632 0.423E-02 287 F= -.64819102E+03 E0= -.64819102E+03 d E =-.427362E-02 trial-energy change: -0.004274 1 .order -0.003958 -0.004790 -0.003127 step: 0.7474(harm= 0.7474) dis= 0.01353 next Energy= -648.193646 (dE=-0.690E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640511754819E+03 0.65183E-02 -0.35200E+00 1280 0.338E+00 0.462E-01 DAV: 2 -0.640519604647E+03 -0.78498E-02 -0.86558E-02 1536 0.530E-01 0.241E-01 DAV: 3 -0.640519301784E+03 0.30286E-03 -0.14480E-03 1696 0.757E-02 0.159E-01 DAV: 4 -0.640519232740E+03 0.69044E-04 -0.14050E-03 1536 0.734E-02 0.446E-02 DAV: 5 -0.640519258266E+03 -0.25526E-04 -0.23595E-04 1536 0.303E-02 288 F= -.64819360E+03 E0= -.64819360E+03 d E =-.685216E-02 curvature: -4.03 expect dE=-0.973E-01 dE for cont linesearch -0.104E-03 trial: gam= 1.12353 g(F)= 0.241E-01 g(S)= 0.000E+00 ort =-0.226E-02 (trialstep = 0.263E+00) search vector abs. value= 0.270E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640519417468E+03 -0.18473E-03 -0.14639E+00 1280 0.215E+00 0.302E-01 DAV: 2 -0.640522770301E+03 -0.33528E-02 -0.37105E-02 1504 0.345E-01 0.153E-01 DAV: 3 -0.640522643523E+03 0.12678E-03 -0.60477E-04 1728 0.475E-02 0.101E-01 DAV: 4 -0.640522614278E+03 0.29245E-04 -0.62109E-04 1504 0.485E-02 289 F= -.64819802E+03 E0= -.64819802E+03 d E =-.442483E-02 trial-energy change: -0.004425 1 .order -0.004187 -0.005677 -0.002697 step: 0.5010(harm= 0.5010) dis= 0.01015 next Energy= -648.199008 (dE=-0.541E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640520975474E+03 0.16680E-02 -0.12030E+00 1280 0.195E+00 0.277E-01 DAV: 2 -0.640523678512E+03 -0.27030E-02 -0.30321E-02 1504 0.312E-01 0.138E-01 DAV: 3 -0.640523580626E+03 0.97886E-04 -0.52657E-04 1664 0.442E-02 290 F= -.64819995E+03 E0= -.64819995E+03 d E =-.635119E-02 curvature: -3.14 expect dE=-0.569E-01 dE for cont linesearch -0.167E-03 ZBRENT: increasing intervall opt : 0.9772 next Energy= -648.198684 (dE=-0.508E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640509653061E+03 0.14025E-01 -0.47394E+00 1280 0.387E+00 0.537E-01 DAV: 2 -0.640519980510E+03 -0.10327E-01 -0.11531E-01 1536 0.612E-01 0.281E-01 DAV: 3 -0.640519561842E+03 0.41867E-03 -0.20324E-03 1728 0.866E-02 0.186E-01 DAV: 4 -0.640519413444E+03 0.14840E-03 -0.18689E-03 1536 0.846E-02 0.508E-02 DAV: 5 -0.640519453485E+03 -0.40041E-04 -0.35437E-04 1536 0.350E-02 291 F= -.64819772E+03 E0= -.64819772E+03 d E =-.411923E-02 curvature: 23.74 expect dE= 0.151E+01 dE for cont linesearch 0.157E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6065 next Energy= -648.200152 (dE=-0.655E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640517339025E+03 0.20744E-02 -0.29010E+00 1280 0.303E+00 0.406E-01 DAV: 2 -0.640523786023E+03 -0.64470E-02 -0.71065E-02 1568 0.480E-01 0.220E-01 DAV: 3 -0.640523487606E+03 0.29842E-03 -0.11688E-03 1664 0.654E-02 0.147E-01 DAV: 4 -0.640523377540E+03 0.11007E-03 -0.12257E-03 1504 0.675E-02 0.395E-02 DAV: 5 -0.640523403280E+03 -0.25740E-04 -0.22609E-04 1440 0.276E-02 292 F= -.64820020E+03 E0= -.64820020E+03 d E =-.659657E-02 curvature: -0.30 expect dE=-0.735E-02 dE for cont linesearch -0.559E-06 trial: gam= 0.82434 g(F)= 0.242E-01 g(S)= 0.000E+00 ort = 0.706E-03 (trialstep = 0.332E+00) search vector abs. value= 0.209E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640524726265E+03 -0.13487E-02 -0.15852E+00 1280 0.226E+00 0.317E-01 DAV: 2 -0.640528367120E+03 -0.36409E-02 -0.41024E-02 1504 0.370E-01 0.171E-01 DAV: 3 -0.640528193300E+03 0.17382E-03 -0.82951E-04 1696 0.554E-02 0.114E-01 DAV: 4 -0.640528114074E+03 0.79226E-04 -0.58774E-04 1536 0.475E-02 293 F= -.64820573E+03 E0= -.64820573E+03 d E =-.553518E-02 trial-energy change: -0.005535 1 .order -0.005369 -0.008220 -0.002519 step: 0.4782(harm= 0.4782) dis= 0.01112 next Energy= -648.206122 (dE=-0.593E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640527904378E+03 0.28892E-03 -0.31001E-01 1344 0.998E-01 0.154E-01 DAV: 2 -0.640528593480E+03 -0.68910E-03 -0.82006E-03 1536 0.165E-01 0.740E-02 DAV: 3 -0.640528568017E+03 0.25463E-04 -0.18109E-04 1440 0.267E-02 294 F= -.64820655E+03 E0= -.64820655E+03 d E =-.635039E-02 curvature: -2.02 expect dE=-0.256E-01 dE for cont linesearch -0.484E-04 trial: gam= 0.48934 g(F)= 0.127E-01 g(S)= 0.000E+00 ort = 0.224E-02 (trialstep = 0.361E+00) search vector abs. value= 0.650E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640530854214E+03 -0.22607E-02 -0.59677E-01 1280 0.140E+00 0.201E-01 DAV: 2 -0.640532169888E+03 -0.13157E-02 -0.15154E-02 1536 0.227E-01 0.107E-01 DAV: 3 -0.640532105983E+03 0.63905E-04 -0.28319E-04 1632 0.338E-02 295 F= -.64821040E+03 E0= -.64821040E+03 d E =-.385321E-02 trial-energy change: -0.003853 1 .order -0.003887 -0.004981 -0.002793 step: 0.8220(harm= 0.8220) dis= 0.00888 next Energy= -648.212218 (dE=-0.567E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640531410680E+03 0.75921E-03 -0.96525E-01 1280 0.178E+00 0.256E-01 DAV: 2 -0.640533472413E+03 -0.20617E-02 -0.24114E-02 1536 0.287E-01 0.135E-01 DAV: 3 -0.640533377249E+03 0.95164E-04 -0.47813E-04 1696 0.437E-02 296 F= -.64821207E+03 E0= -.64821207E+03 d E =-.552106E-02 curvature: -1.94 expect dE=-0.231E-01 dE for cont linesearch -0.591E-05 trial: gam= 1.09041 g(F)= 0.119E-01 g(S)= 0.000E+00 ort =-0.445E-03 (trialstep = 0.334E+00) search vector abs. value= 0.882E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640534141885E+03 -0.66947E-03 -0.73764E-01 1280 0.155E+00 0.221E-01 DAV: 2 -0.640535726324E+03 -0.15844E-02 -0.18229E-02 1568 0.251E-01 0.120E-01 DAV: 3 -0.640535653183E+03 0.73141E-04 -0.34454E-04 1728 0.361E-02 297 F= -.64821469E+03 E0= -.64821469E+03 d E =-.261850E-02 trial-energy change: -0.002619 1 .order -0.002651 -0.003825 -0.001477 step: 0.5436(harm= 0.5436) dis= 0.00543 next Energy= -648.215183 (dE=-0.312E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640535283367E+03 0.44296E-03 -0.28697E-01 1344 0.964E-01 0.141E-01 DAV: 2 -0.640535863021E+03 -0.57965E-03 -0.68064E-03 1568 0.154E-01 0.757E-02 DAV: 3 -0.640535840695E+03 0.22326E-04 -0.13529E-04 1408 0.234E-02 298 F= -.64821509E+03 E0= -.64821509E+03 d E =-.302032E-02 curvature: -2.09 expect dE=-0.168E-01 dE for cont linesearch -0.659E-07 trial: gam= 0.57822 g(F)= 0.804E-02 g(S)= 0.000E+00 ort = 0.527E-04 (trialstep = 0.376E+00) search vector abs. value= 0.376E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640537331137E+03 -0.14681E-02 -0.39331E-01 1344 0.114E+00 0.165E-01 DAV: 2 -0.640538212259E+03 -0.88112E-03 -0.10115E-02 1504 0.186E-01 0.889E-02 DAV: 3 -0.640538174434E+03 0.37824E-04 -0.22280E-04 1600 0.297E-02 299 F= -.64821732E+03 E0= -.64821732E+03 d E =-.222896E-02 trial-energy change: -0.002229 1 .order -0.002186 -0.003032 -0.001341 step: 0.6737(harm= 0.6737) dis= 0.00432 next Energy= -648.217807 (dE=-0.272E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640538338397E+03 -0.12614E-03 -0.24513E-01 1344 0.901E-01 0.133E-01 DAV: 2 -0.640538857623E+03 -0.51923E-03 -0.60624E-03 1504 0.145E-01 0.742E-02 DAV: 3 -0.640538834054E+03 0.23569E-04 -0.13315E-04 1344 0.240E-02 300 F= -.64821789E+03 E0= -.64821789E+03 d E =-.280575E-02 curvature: -1.57 expect dE=-0.160E-01 dE for cont linesearch -0.268E-05 trial: gam= 1.19109 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.253E-03 (trialstep = 0.255E+00) search vector abs. value= 0.641E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640540869662E+03 -0.20120E-02 -0.32129E-01 1344 0.102E+00 0.145E-01 DAV: 2 -0.640541572567E+03 -0.70290E-03 -0.78213E-03 1504 0.160E-01 0.786E-02 DAV: 3 -0.640541545976E+03 0.26591E-04 -0.12667E-04 1408 0.225E-02 301 F= -.64822027E+03 E0= -.64822027E+03 d E =-.237250E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002372 1 .order -0.002372 -0.002678 -0.002066 step: 1.0207(harm= 1.1178) dis= 0.00861 next Energy= -648.223759 (dE=-0.586E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640539563773E+03 0.20088E-02 -0.29103E+00 1280 0.307E+00 0.430E-01 DAV: 2 -0.640546073167E+03 -0.65094E-02 -0.72175E-02 1536 0.484E-01 0.229E-01 DAV: 3 -0.640545795191E+03 0.27798E-03 -0.12028E-03 1664 0.663E-02 0.152E-01 DAV: 4 -0.640545705562E+03 0.89629E-04 -0.13123E-03 1536 0.712E-02 0.425E-02 DAV: 5 -0.640545722098E+03 -0.16536E-04 -0.23360E-04 1536 0.301E-02 302 F= -.64822343E+03 E0= -.64822343E+03 d E =-.553904E-02 curvature: -3.37 expect dE=-0.488E-01 dE for cont linesearch -0.171E-04 trial: gam= 1.45582 g(F)= 0.145E-01 g(S)= 0.000E+00 ort = 0.570E-03 (trialstep = 0.172E+00) search vector abs. value= 0.152E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640547200059E+03 -0.14945E-02 -0.41346E-01 1344 0.117E+00 0.161E-01 DAV: 2 -0.640548150050E+03 -0.94999E-03 -0.10658E-02 1536 0.189E-01 0.829E-02 DAV: 3 -0.640548110604E+03 0.39447E-04 -0.17301E-04 1440 0.280E-02 303 F= -.64822553E+03 E0= -.64822553E+03 d E =-.209736E-02 trial-energy change: -0.002097 1 .order -0.002160 -0.002637 -0.001682 step: 0.4757(harm= 0.4757) dis= 0.00607 next Energy= -648.227075 (dE=-0.364E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640547438067E+03 0.71198E-03 -0.12639E+00 1280 0.204E+00 0.272E-01 DAV: 2 -0.640550143630E+03 -0.27056E-02 -0.30579E-02 1568 0.322E-01 0.147E-01 DAV: 3 -0.640550017260E+03 0.12637E-03 -0.55230E-04 1728 0.472E-02 0.969E-02 DAV: 4 -0.640549972427E+03 0.44833E-04 -0.48292E-04 1408 0.457E-02 304 F= -.64822688E+03 E0= -.64822688E+03 d E =-.344769E-02 curvature: -2.36 expect dE=-0.158E-01 dE for cont linesearch -0.176E-04 trial: gam= 0.51229 g(F)= 0.669E-02 g(S)= 0.000E+00 ort =-0.106E-02 (trialstep = 0.233E+00) search vector abs. value= 0.455E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640550961901E+03 -0.94464E-03 -0.21610E-01 1344 0.831E-01 0.122E-01 DAV: 2 -0.640551437529E+03 -0.47563E-03 -0.54986E-03 1536 0.134E-01 0.591E-02 DAV: 3 -0.640551422259E+03 0.15271E-04 -0.91362E-05 1280 0.195E-02 305 F= -.64822819E+03 E0= -.64822819E+03 d E =-.131052E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001311 1 .order -0.001264 -0.001430 -0.001098 step: 0.9316(harm= 1.0025) dis= 0.00614 next Energy= -648.229959 (dE=-0.308E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640549099650E+03 0.23379E-02 -0.19222E+00 1280 0.248E+00 0.340E-01 DAV: 2 -0.640553286289E+03 -0.41866E-02 -0.47067E-02 1536 0.394E-01 0.179E-01 DAV: 3 -0.640553105317E+03 0.18097E-03 -0.78792E-04 1728 0.538E-02 0.118E-01 DAV: 4 -0.640553046966E+03 0.58352E-04 -0.79257E-04 1504 0.565E-02 306 F= -.64822940E+03 E0= -.64822940E+03 d E =-.252106E-02 curvature: -3.68 expect dE=-0.583E-01 dE for cont linesearch -0.362E-03 ZBRENT: interpolating opt : 0.7151 next Energy= -648.229631 (dE=-0.275E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640552614675E+03 0.49064E-03 -0.18406E-01 1344 0.767E-01 0.939E-02 DAV: 2 -0.640553024835E+03 -0.41016E-03 -0.44482E-03 1568 0.122E-01 0.583E-02 DAV: 3 -0.640553003956E+03 0.20879E-04 -0.63159E-05 1248 0.157E-02 307 F= -.64822949E+03 E0= -.64822949E+03 d E =-.260576E-02 curvature: -2.33 expect dE=-0.216E-01 dE for cont linesearch -0.193E-04 trial: gam= 1.30491 g(F)= 0.929E-02 g(S)= 0.000E+00 ort = 0.615E-03 (trialstep = 0.170E+00) search vector abs. value= 0.884E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640554262776E+03 -0.12379E-02 -0.22582E-01 1344 0.849E-01 0.114E-01 DAV: 2 -0.640554796926E+03 -0.53415E-03 -0.57794E-03 1536 0.136E-01 0.610E-02 DAV: 3 -0.640554771094E+03 0.25832E-04 -0.79665E-05 1344 0.181E-02 308 F= -.64823104E+03 E0= -.64823104E+03 d E =-.155575E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001556 1 .order -0.001568 -0.001711 -0.001424 step: 0.6783(harm= 1.0104) dis= 0.00673 next Energy= -648.234585 (dE=-0.510E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640554052644E+03 0.74428E-03 -0.19708E+00 1280 0.251E+00 0.339E-01 DAV: 2 -0.640558310168E+03 -0.42575E-02 -0.47117E-02 1504 0.390E-01 0.178E-01 DAV: 3 -0.640558132302E+03 0.17787E-03 -0.75478E-04 1728 0.533E-02 0.117E-01 DAV: 4 -0.640558084586E+03 0.47716E-04 -0.87577E-04 1504 0.587E-02 309 F= -.64823373E+03 E0= -.64823373E+03 d E =-.424085E-02 curvature: -3.73 expect dE=-0.271E-01 dE for cont linesearch -0.124E-04 trial: gam= 0.75957 g(F)= 0.727E-02 g(S)= 0.000E+00 ort = 0.542E-03 (trialstep = 0.271E+00) search vector abs. value= 0.591E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.640559398429E+03 -0.12661E-02 -0.40263E-01 1344 0.113E+00 0.162E-01 DAV: 2 -0.640560289831E+03 -0.89140E-03 -0.10185E-02 1472 0.182E-01 0.791E-02 DAV: 3 -0.640560260478E+03 0.29353E-04 -0.17237E-04 1312 0.282E-02 310 F= -.64823568E+03 E0= -.64823568E+03 d E =-.194995E-02 trial-energy change: -0.001950 1 .order -0.001813 -0.002083 -0.001543 step: 1.0458(harm= 1.0458) dis= 0.00791 next Energy= -648.237742 (dE=-0.401E-02) reached required accuracy - stopping structural energy minimisation