running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- 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 0.385033250230E+04 0.38503E+04 -0.26397E+05 4352 0.130E+03 DAV: 2 -0.420079766284E+03 -0.42704E+04 -0.41833E+04 5184 0.338E+02 DAV: 3 -0.746480126537E+03 -0.32640E+03 -0.32511E+03 5568 0.101E+02 DAV: 4 -0.753244154766E+03 -0.67640E+01 -0.67489E+01 6080 0.142E+01 DAV: 5 -0.753620988892E+03 -0.37683E+00 -0.37672E+00 6688 0.209E+00 0.127E+02 DAV: 6 -0.676223645471E+03 0.77397E+02 -0.32308E+02 5024 0.289E+01 0.684E+01 DAV: 7 -0.676676368407E+03 -0.45272E+00 -0.21014E+01 5408 0.737E+00 0.158E+01 DAV: 8 -0.676597316176E+03 0.79052E-01 -0.11900E+00 5664 0.214E+00 0.375E+00 DAV: 9 -0.676627832603E+03 -0.30516E-01 -0.17957E-01 5248 0.935E-01 0.100E+00 DAV: 10 -0.676643122614E+03 -0.15290E-01 -0.45009E-02 5856 0.471E-01 0.507E-01 DAV: 11 -0.676645348862E+03 -0.22262E-02 -0.80821E-03 5216 0.205E-01 0.215E-01 DAV: 12 -0.676645666034E+03 -0.31717E-03 -0.34565E-03 5056 0.142E-01 0.830E-02 DAV: 13 -0.676645597360E+03 0.68674E-04 -0.11176E-03 5248 0.780E-02 0.528E-02 DAV: 14 -0.676645568846E+03 0.28514E-04 -0.30707E-04 4864 0.406E-02 1 F= -.67664557E+03 E0= -.67664557E+03 d E =-.676646E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.885E-02 g(S)= 0.943E-02 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.183E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676674782783E+03 -0.29185E-01 -0.22237E+00 4992 0.300E+00 0.192E+00 DAV: 2 -0.676651329625E+03 0.23453E-01 -0.11127E-01 5216 0.630E-01 0.684E-01 DAV: 3 -0.676648173390E+03 0.31562E-02 -0.13609E-02 5184 0.209E-01 0.325E-01 DAV: 4 -0.676647739065E+03 0.43433E-03 -0.26562E-03 5568 0.985E-02 0.151E-01 DAV: 5 -0.676647686817E+03 0.52248E-04 -0.31321E-04 5056 0.372E-02 2 F= -.67664769E+03 E0= -.67664769E+03 d E =-.211797E-02 trial-energy change: -0.002118 1 .order -0.001758 -0.018282 0.014766 step: 0.5532(harm= 0.5532) dis= 0.00196 next Energy= -676.650626 (dE=-0.506E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676656182363E+03 -0.84433E-02 -0.44223E-01 4992 0.134E+00 0.870E-01 DAV: 2 -0.676651385141E+03 0.47972E-02 -0.22683E-02 5216 0.284E-01 0.301E-01 DAV: 3 -0.676650762464E+03 0.62268E-03 -0.26957E-03 5184 0.934E-02 0.140E-01 DAV: 4 -0.676650695972E+03 0.66492E-04 -0.50304E-04 5376 0.427E-02 3 F= -.67665070E+03 E0= -.67665070E+03 d E =-.512713E-02 curvature: -0.28 expect dE=-0.410E-02 dE for cont linesearch -0.147E-05 trial: gam= 0.82804 g(F)= 0.135E-01 g(S)= 0.132E-02 ort =-0.312E-03 (trialstep = 0.620E+00) search vector abs. value= 0.268E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676672322397E+03 -0.21560E-01 -0.11871E+00 4608 0.216E+00 0.113E+00 DAV: 2 -0.676657318448E+03 0.15004E-01 -0.66649E-02 5376 0.475E-01 0.328E-01 DAV: 3 -0.676655471137E+03 0.18473E-02 -0.56529E-03 5152 0.138E-01 0.144E-01 DAV: 4 -0.676655219737E+03 0.25140E-03 -0.10774E-03 5568 0.601E-02 0.812E-02 DAV: 5 -0.676655176757E+03 0.42980E-04 -0.79632E-05 3296 0.220E-02 4 F= -.67665518E+03 E0= -.67665518E+03 d E =-.448078E-02 trial-energy change: -0.004481 1 .order -0.004224 -0.009035 0.000587 step: 0.5823(harm= 0.5823) dis= 0.00285 next Energy= -676.654938 (dE=-0.424E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676655238387E+03 -0.18649E-04 -0.46306E-03 4992 0.134E-01 0.818E-02 DAV: 2 -0.676655167576E+03 0.70810E-04 -0.25443E-04 3776 0.308E-02 5 F= -.67665517E+03 E0= -.67665517E+03 d E =-.447160E-02 curvature: -0.54 expect dE=-0.648E-02 dE for cont linesearch -0.418E-04 trial: gam= 0.88339 g(F)= 0.118E-01 g(S)= 0.289E-03 ort =-0.145E-02 (trialstep = 0.540E+00) search vector abs. value= 0.305E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676666928079E+03 -0.11690E-01 -0.12417E+00 4480 0.215E+00 0.816E-01 DAV: 2 -0.676659956478E+03 0.69716E-02 -0.52802E-02 5376 0.413E-01 0.438E-01 DAV: 3 -0.676658756498E+03 0.12000E-02 -0.28717E-03 5312 0.106E-01 0.221E-01 DAV: 4 -0.676658479040E+03 0.27746E-03 -0.12372E-03 5760 0.667E-02 0.755E-02 DAV: 5 -0.676658457939E+03 0.21101E-04 -0.11932E-04 3520 0.230E-02 6 F= -.67665846E+03 E0= -.67665846E+03 d E =-.329036E-02 trial-energy change: -0.003290 1 .order -0.002958 -0.005826 -0.000091 step: 0.5484(harm= 0.5484) dis= 0.00243 next Energy= -676.658127 (dE=-0.296E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676658443702E+03 0.35338E-04 -0.32484E-04 4288 0.351E-02 0.247E-02 DAV: 2 -0.676658439982E+03 0.37203E-05 -0.23445E-05 2688 0.902E-03 7 F= -.67665844E+03 E0= -.67665844E+03 d E =-.327241E-02 curvature: -0.77 expect dE=-0.487E-02 dE for cont linesearch -0.407E-06 trial: gam= 0.49499 g(F)= 0.593E-02 g(S)= 0.358E-03 ort =-0.127E-03 (trialstep = 0.542E+00) search vector abs. value= 0.136E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676662311690E+03 -0.38680E-02 -0.43744E-01 4480 0.127E+00 0.463E-01 DAV: 2 -0.676661041177E+03 0.12705E-02 -0.13528E-02 5344 0.217E-01 0.156E-01 DAV: 3 -0.676660651237E+03 0.38994E-03 -0.10899E-03 5280 0.653E-02 0.691E-02 DAV: 4 -0.676660574512E+03 0.76725E-04 -0.21173E-04 4096 0.306E-02 8 F= -.67666057E+03 E0= -.67666057E+03 d E =-.213453E-02 trial-energy change: -0.002135 1 .order -0.002167 -0.003370 -0.000964 step: 0.7586(harm= 0.7586) dis= 0.00299 next Energy= -676.660801 (dE=-0.236E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676660986703E+03 -0.33547E-03 -0.69517E-02 4608 0.508E-01 0.189E-01 DAV: 2 -0.676660767485E+03 0.21922E-03 -0.21332E-03 5376 0.865E-02 0.657E-02 DAV: 3 -0.676660699552E+03 0.67932E-04 -0.17075E-04 3808 0.269E-02 9 F= -.67666070E+03 E0= -.67666070E+03 d E =-.225957E-02 curvature: -0.83 expect dE=-0.774E-02 dE for cont linesearch -0.787E-09 trial: gam= 1.50427 g(F)= 0.899E-02 g(S)= 0.326E-03 ort =-0.359E-05 (trialstep = 0.199E+00) search vector abs. value= 0.401E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676662401623E+03 -0.16341E-02 -0.16342E-01 4544 0.767E-01 0.232E-01 DAV: 2 -0.676662290420E+03 0.11120E-03 -0.40791E-03 5344 0.120E-01 0.825E-02 DAV: 3 -0.676662197323E+03 0.93097E-04 -0.28085E-04 4352 0.344E-02 10 F= -.67666220E+03 E0= -.67666220E+03 d E =-.149777E-02 trial-energy change: -0.001498 1 .order -0.001548 -0.001849 -0.001247 step: 0.6101(harm= 0.6101) dis= 0.00463 next Energy= -676.663540 (dE=-0.284E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676664245212E+03 -0.19548E-02 -0.70345E-01 4416 0.159E+00 0.481E-01 DAV: 2 -0.676663774829E+03 0.47038E-03 -0.17534E-02 5344 0.249E-01 0.175E-01 DAV: 3 -0.676663380549E+03 0.39428E-03 -0.12841E-03 5376 0.721E-02 0.892E-02 DAV: 4 -0.676663297330E+03 0.83220E-04 -0.22980E-04 3936 0.332E-02 11 F= -.67666330E+03 E0= -.67666330E+03 d E =-.259778E-02 curvature: -1.32 expect dE=-0.624E-02 dE for cont linesearch -0.347E-05 trial: gam= 0.47546 g(F)= 0.379E-02 g(S)= 0.951E-03 ort =-0.326E-03 (trialstep = 0.281E+00) search vector abs. value= 0.135E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676664233432E+03 -0.85288E-03 -0.87269E-02 4544 0.555E-01 0.112E-01 DAV: 2 -0.676664364425E+03 -0.13099E-03 -0.22304E-03 5280 0.884E-02 0.596E-02 DAV: 3 -0.676664332153E+03 0.32272E-04 -0.66655E-05 3072 0.193E-02 12 F= -.67666433E+03 E0= -.67666433E+03 d E =-.103482E-02 trial-energy change: -0.001035 1 .order -0.001078 -0.001289 -0.000868 step: 0.8591(harm= 0.8591) dis= 0.00431 next Energy= -676.665269 (dE=-0.197E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676664567445E+03 -0.20302E-03 -0.36899E-01 4288 0.114E+00 0.232E-01 DAV: 2 -0.676665145638E+03 -0.57819E-03 -0.92739E-03 5344 0.180E-01 0.121E-01 DAV: 3 -0.676665024424E+03 0.12121E-03 -0.30052E-04 4576 0.388E-02 0.612E-02 DAV: 4 -0.676664991606E+03 0.32818E-04 -0.12044E-04 3360 0.249E-02 13 F= -.67666499E+03 E0= -.67666499E+03 d E =-.169428E-02 curvature: -1.26 expect dE=-0.127E-01 dE for cont linesearch -0.278E-04 trial: gam= 2.17176 g(F)= 0.993E-02 g(S)= 0.134E-03 ort =-0.545E-03 (trialstep = 0.750E-01) search vector abs. value= 0.714E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676665587881E+03 -0.56346E-03 -0.33677E-02 4544 0.348E-01 0.705E-02 DAV: 2 -0.676665635592E+03 -0.47712E-04 -0.80839E-04 5216 0.530E-02 14 F= -.67666564E+03 E0= -.67666564E+03 d E =-.643986E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000644 1 .order -0.000648 -0.000666 -0.000629 step: 0.3000(harm= 1.3319) dis= 0.00360 next Energy= -676.670907 (dE=-0.592E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676666900469E+03 -0.13126E-02 -0.30248E-01 4288 0.104E+00 0.211E-01 DAV: 2 -0.676667279290E+03 -0.37882E-03 -0.69132E-03 5280 0.155E-01 0.951E-02 DAV: 3 -0.676667179507E+03 0.99783E-04 -0.19842E-04 3968 0.327E-02 15 F= -.67666718E+03 E0= -.67666718E+03 d E =-.218790E-02 curvature: -1.75 expect dE=-0.120E-01 dE for cont linesearch -0.968E-03 ZBRENT: increasing intervall opt : 0.7501 next Energy= -676.669071 (dE=-0.408E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676667301939E+03 -0.22648E-04 -0.12031E+00 4224 0.208E+00 0.409E-01 DAV: 2 -0.676668915509E+03 -0.16136E-02 -0.27671E-02 5248 0.309E-01 0.176E-01 DAV: 3 -0.676668584267E+03 0.33124E-03 -0.83454E-04 5376 0.637E-02 0.991E-02 DAV: 4 -0.676668495442E+03 0.88825E-04 -0.47030E-04 5216 0.483E-02 16 F= -.67666850E+03 E0= -.67666850E+03 d E =-.350384E-02 curvature: -3.41 expect dE=-0.345E-01 dE for cont linesearch -0.461E-05 trial: gam= 0.70346 g(F)= 0.921E-02 g(S)= 0.909E-03 ort =-0.311E-03 (trialstep = 0.210E+00) search vector abs. value= 0.450E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676669857387E+03 -0.12731E-02 -0.14629E-01 4416 0.720E-01 0.174E-01 DAV: 2 -0.676670161232E+03 -0.30384E-03 -0.39581E-03 5280 0.117E-01 0.762E-02 DAV: 3 -0.676670125226E+03 0.36005E-04 -0.12007E-04 3392 0.279E-02 17 F= -.67667013E+03 E0= -.67667013E+03 d E =-.162978E-02 trial-energy change: -0.001630 1 .order -0.001591 -0.002078 -0.001104 step: 0.4479(harm= 0.4479) dis= 0.00424 next Energy= -676.670712 (dE=-0.222E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676670331996E+03 -0.17076E-03 -0.18486E-01 4288 0.809E-01 0.201E-01 DAV: 2 -0.676670689822E+03 -0.35783E-03 -0.47505E-03 5312 0.128E-01 0.920E-02 DAV: 3 -0.676670639448E+03 0.50374E-04 -0.15243E-04 3712 0.306E-02 18 F= -.67667064E+03 E0= -.67667064E+03 d E =-.214401E-02 curvature: -1.02 expect dE=-0.630E-02 dE for cont linesearch -0.109E-04 trial: gam= 0.74530 g(F)= 0.598E-02 g(S)= 0.206E-03 ort =-0.694E-03 (trialstep = 0.258E+00) search vector abs. value= 0.302E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676671764421E+03 -0.10746E-02 -0.12398E-01 4288 0.658E-01 0.104E-01 DAV: 2 -0.676671979490E+03 -0.21507E-03 -0.25611E-03 5184 0.922E-02 0.537E-02 DAV: 3 -0.676671962188E+03 0.17303E-04 -0.45509E-05 3200 0.164E-02 19 F= -.67667196E+03 E0= -.67667196E+03 d E =-.132274E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001323 1 .order -0.001329 -0.001461 -0.001197 step: 1.0304(harm= 1.4257) dis= 0.00863 next Energy= -676.674681 (dE=-0.404E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676672331864E+03 -0.35237E-03 -0.11176E+00 4224 0.198E+00 0.305E-01 DAV: 2 -0.676674286281E+03 -0.19544E-02 -0.23244E-02 5184 0.278E-01 0.154E-01 DAV: 3 -0.676674131173E+03 0.15511E-03 -0.49640E-04 5216 0.496E-02 0.888E-02 DAV: 4 -0.676674101941E+03 0.29232E-04 -0.27419E-04 4832 0.364E-02 20 F= -.67667410E+03 E0= -.67667410E+03 d E =-.346249E-02 curvature: -3.36 expect dE=-0.361E-01 dE for cont linesearch -0.508E-04 trial: gam= 1.31236 g(F)= 0.102E-01 g(S)= 0.517E-03 ort = 0.676E-03 (trialstep = 0.193E+00) search vector abs. value= 0.645E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676675665366E+03 -0.15342E-02 -0.18774E-01 4288 0.798E-01 0.160E-01 DAV: 2 -0.676676024654E+03 -0.35929E-03 -0.43788E-03 5280 0.120E-01 0.703E-02 DAV: 3 -0.676675996393E+03 0.28262E-04 -0.96008E-05 3520 0.240E-02 21 F= -.67667600E+03 E0= -.67667600E+03 d E =-.189445E-02 trial-energy change: -0.001894 1 .order -0.001866 -0.002244 -0.001487 step: 0.5717(harm= 0.5717) dis= 0.00733 next Energy= -676.677429 (dE=-0.333E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676676024314E+03 0.33979E-06 -0.71694E-01 4224 0.156E+00 0.313E-01 DAV: 2 -0.676677351479E+03 -0.13272E-02 -0.16243E-02 5344 0.231E-01 0.141E-01 DAV: 3 -0.676677246878E+03 0.10460E-03 -0.42116E-04 5440 0.459E-02 0.747E-02 DAV: 4 -0.676677227735E+03 0.19143E-04 -0.14883E-04 3840 0.279E-02 22 F= -.67667723E+03 E0= -.67667723E+03 d E =-.312579E-02 curvature: -1.58 expect dE=-0.122E-01 dE for cont linesearch -0.438E-04 trial: gam= 1.07504 g(F)= 0.723E-02 g(S)= 0.468E-03 ort =-0.134E-02 (trialstep = 0.218E+00) search vector abs. value= 0.793E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676678026502E+03 -0.77962E-03 -0.25307E-01 4288 0.928E-01 0.149E-01 DAV: 2 -0.676678471657E+03 -0.44515E-03 -0.54891E-03 5184 0.134E-01 0.752E-02 DAV: 3 -0.676678437711E+03 0.33946E-04 -0.97403E-05 3776 0.232E-02 23 F= -.67667844E+03 E0= -.67667844E+03 d E =-.120998E-02 trial-energy change: -0.001210 1 .order -0.001191 -0.001366 -0.001016 step: 0.8513(harm= 0.8513) dis= 0.01349 next Energy= -676.679892 (dE=-0.266E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676675939240E+03 0.25324E-02 -0.21137E+00 4224 0.268E+00 0.429E-01 DAV: 2 -0.676679584724E+03 -0.36455E-02 -0.45047E-02 5184 0.385E-01 0.221E-01 DAV: 3 -0.676679287691E+03 0.29703E-03 -0.89338E-04 5472 0.660E-02 0.126E-01 DAV: 4 -0.676679243637E+03 0.44055E-04 -0.62496E-04 5184 0.532E-02 24 F= -.67667924E+03 E0= -.67667924E+03 d E =-.201590E-02 curvature: -5.39 expect dE=-0.106E+00 dE for cont linesearch -0.557E-03 ZBRENT: interpolating opt : 0.6103 next Energy= -676.679588 (dE=-0.236E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676678942226E+03 0.34547E-03 -0.30620E-01 4256 0.102E+00 0.156E-01 DAV: 2 -0.676679466089E+03 -0.52386E-03 -0.65404E-03 5184 0.147E-01 0.834E-02 DAV: 3 -0.676679411912E+03 0.54177E-04 -0.11631E-04 3808 0.248E-02 25 F= -.67667941E+03 E0= -.67667941E+03 d E =-.218418E-02 curvature: -3.34 expect dE=-0.403E-01 dE for cont linesearch -0.313E-05 trial: gam= 1.00863 g(F)= 0.120E-01 g(S)= 0.708E-04 ort = 0.273E-03 (trialstep = 0.252E+00) search vector abs. value= 0.933E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676681322143E+03 -0.18561E-02 -0.33612E-01 4224 0.108E+00 0.195E-01 DAV: 2 -0.676681968490E+03 -0.64635E-03 -0.76331E-03 5120 0.159E-01 0.890E-02 DAV: 3 -0.676681909243E+03 0.59247E-04 -0.22255E-04 5024 0.331E-02 26 F= -.67668191E+03 E0= -.67668191E+03 d E =-.249733E-02 trial-energy change: -0.002497 1 .order -0.002455 -0.003109 -0.001801 step: 0.5996(harm= 0.5996) dis= 0.01095 next Energy= -676.683107 (dE=-0.369E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676682245419E+03 -0.27693E-03 -0.62355E-01 4224 0.147E+00 0.276E-01 DAV: 2 -0.676683341091E+03 -0.10957E-02 -0.13311E-02 5152 0.210E-01 0.129E-01 DAV: 3 -0.676683238905E+03 0.10219E-03 -0.43083E-04 5408 0.463E-02 0.680E-02 DAV: 4 -0.676683224758E+03 0.14147E-04 -0.12660E-04 3840 0.274E-02 27 F= -.67668322E+03 E0= -.67668322E+03 d E =-.381285E-02 curvature: -2.27 expect dE=-0.220E-01 dE for cont linesearch -0.240E-06 trial: gam= 0.93879 g(F)= 0.905E-02 g(S)= 0.660E-03 ort = 0.994E-04 (trialstep = 0.322E+00) search vector abs. value= 0.921E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676684781087E+03 -0.15422E-02 -0.50435E-01 4224 0.131E+00 0.248E-01 DAV: 2 -0.676685735461E+03 -0.95437E-03 -0.11606E-02 5152 0.197E-01 0.119E-01 DAV: 3 -0.676685667857E+03 0.67603E-04 -0.27251E-04 4960 0.376E-02 28 F= -.67668567E+03 E0= -.67668567E+03 d E =-.244310E-02 trial-energy change: -0.002443 1 .order -0.002410 -0.003153 -0.001666 step: 0.6822(harm= 0.6822) dis= 0.01314 next Energy= -676.686568 (dE=-0.334E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676685570351E+03 0.16511E-03 -0.62744E-01 4224 0.146E+00 0.285E-01 DAV: 2 -0.676686692998E+03 -0.11226E-02 -0.14010E-02 5216 0.218E-01 0.141E-01 DAV: 3 -0.676686610831E+03 0.82167E-04 -0.36217E-04 5408 0.425E-02 29 F= -.67668661E+03 E0= -.67668661E+03 d E =-.338607E-02 curvature: -3.21 expect dE=-0.418E-01 dE for cont linesearch -0.164E-05 trial: gam= 1.34915 g(F)= 0.129E-01 g(S)= 0.190E-03 ort =-0.217E-03 (trialstep = 0.201E+00) search vector abs. value= 0.180E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676688198465E+03 -0.15055E-02 -0.42659E-01 4224 0.118E+00 0.215E-01 DAV: 2 -0.676688948850E+03 -0.75038E-03 -0.91836E-03 5120 0.170E-01 0.989E-02 DAV: 3 -0.676688901384E+03 0.47466E-04 -0.19151E-04 4000 0.316E-02 30 F= -.67668890E+03 E0= -.67668890E+03 d E =-.229055E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002291 1 .order -0.002286 -0.002569 -0.002003 step: 0.8055(harm= 0.9152) dis= 0.02224 next Energy= -676.692447 (dE=-0.584E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676685038951E+03 0.39099E-02 -0.38489E+00 4224 0.353E+00 0.621E-01 DAV: 2 -0.676692042567E+03 -0.70036E-02 -0.83978E-02 5088 0.510E-01 0.281E-01 DAV: 3 -0.676691567845E+03 0.47472E-03 -0.16569E-03 5472 0.900E-02 0.160E-01 DAV: 4 -0.676691538038E+03 0.29807E-04 -0.11319E-03 5120 0.740E-02 0.414E-02 DAV: 5 -0.676691555588E+03 -0.17550E-04 -0.17388E-04 4576 0.277E-02 31 F= -.67669156E+03 E0= -.67669156E+03 d E =-.494476E-02 curvature: -6.31 expect dE=-0.106E+00 dE for cont linesearch -0.398E-04 trial: gam= 1.35127 g(F)= 0.157E-01 g(S)= 0.101E-02 ort =-0.107E-02 (trialstep = 0.169E+00) search vector abs. value= 0.343E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676692899409E+03 -0.13614E-02 -0.51136E-01 4224 0.130E+00 0.222E-01 DAV: 2 -0.676693882032E+03 -0.98262E-03 -0.11382E-02 5120 0.191E-01 0.113E-01 DAV: 3 -0.676693822203E+03 0.59829E-04 -0.24771E-04 4896 0.359E-02 32 F= -.67669382E+03 E0= -.67669382E+03 d E =-.226661E-02 trial-energy change: -0.002267 1 .order -0.002202 -0.002593 -0.001811 step: 0.5614(harm= 0.5614) dis= 0.02160 next Energy= -676.695855 (dE=-0.430E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676691464307E+03 0.24177E-02 -0.27165E+00 4224 0.300E+00 0.512E-01 DAV: 2 -0.676696371713E+03 -0.49074E-02 -0.58411E-02 5120 0.436E-01 0.267E-01 DAV: 3 -0.676696035238E+03 0.33647E-03 -0.13920E-03 5504 0.840E-02 0.151E-01 DAV: 4 -0.676696018983E+03 0.16256E-04 -0.74822E-04 5184 0.589E-02 33 F= -.67669602E+03 E0= -.67669602E+03 d E =-.446339E-02 curvature: -6.28 expect dE=-0.117E+00 dE for cont linesearch -0.695E-04 trial: gam= 0.96652 g(F)= 0.175E-01 g(S)= 0.106E-02 ort =-0.195E-02 (trialstep = 0.248E+00) search vector abs. value= 0.335E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676698085791E+03 -0.20506E-02 -0.98979E-01 4224 0.179E+00 0.361E-01 DAV: 2 -0.676699883795E+03 -0.17980E-02 -0.22108E-02 5120 0.265E-01 0.163E-01 DAV: 3 -0.676699729777E+03 0.15402E-03 -0.63430E-04 5472 0.570E-02 0.886E-02 DAV: 4 -0.676699718600E+03 0.11177E-04 -0.24859E-04 4992 0.338E-02 34 F= -.67669972E+03 E0= -.67669972E+03 d E =-.369962E-02 trial-energy change: -0.003700 1 .order -0.003396 -0.004134 -0.002658 step: 0.6939(harm= 0.6939) dis= 0.02630 next Energy= -676.701809 (dE=-0.579E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676696802522E+03 0.29273E-02 -0.31953E+00 4224 0.323E+00 0.646E-01 DAV: 2 -0.676702579755E+03 -0.57772E-02 -0.70852E-02 5152 0.475E-01 0.290E-01 DAV: 3 -0.676702042985E+03 0.53677E-03 -0.20338E-03 5440 0.102E-01 0.158E-01 DAV: 4 -0.676701989082E+03 0.53903E-04 -0.76875E-04 5184 0.588E-02 35 F= -.67670199E+03 E0= -.67670199E+03 d E =-.597010E-02 curvature: -6.97 expect dE=-0.198E+00 dE for cont linesearch -0.141E-03 trial: gam= 1.60956 g(F)= 0.273E-01 g(S)= 0.116E-02 ort =-0.260E-02 (trialstep = 0.127E+00) search vector abs. value= 0.888E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676703625301E+03 -0.15823E-02 -0.83733E-01 4224 0.161E+00 0.258E-01 DAV: 2 -0.676705149397E+03 -0.15241E-02 -0.18046E-02 5120 0.230E-01 0.129E-01 DAV: 3 -0.676705050735E+03 0.98661E-04 -0.33484E-04 5248 0.406E-02 36 F= -.67670505E+03 E0= -.67670505E+03 d E =-.306165E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003062 1 .order -0.002902 -0.003084 -0.002720 step: 0.5085(harm= 1.0759) dis= 0.03126 next Energy= -676.715039 (dE=-0.130E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676698271801E+03 0.68776E-02 -0.74814E+00 4224 0.481E+00 0.753E-01 DAV: 2 -0.676711444260E+03 -0.13172E-01 -0.15702E-01 5120 0.683E-01 0.386E-01 DAV: 3 -0.676710506425E+03 0.93784E-03 -0.28822E-03 5440 0.118E-01 0.229E-01 DAV: 4 -0.676710442420E+03 0.64004E-04 -0.24365E-03 5184 0.101E-01 0.572E-02 DAV: 5 -0.676710448667E+03 -0.62462E-05 -0.36010E-04 5184 0.414E-02 37 F= -.67671045E+03 E0= -.67671045E+03 d E =-.845958E-02 curvature: -12.65 expect dE=-0.276E+00 dE for cont linesearch -0.647E-03 ZBRENT: extrapolating opt : 0.6839 next Energy= -676.711039 (dE=-0.905E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676708267351E+03 0.21751E-02 -0.15875E+00 4224 0.222E+00 0.350E-01 DAV: 2 -0.676711227664E+03 -0.29603E-02 -0.34484E-02 5088 0.318E-01 0.176E-01 DAV: 3 -0.676711033995E+03 0.19367E-03 -0.59417E-04 5440 0.541E-02 0.105E-01 DAV: 4 -0.676711026089E+03 0.79056E-05 -0.53747E-04 5184 0.467E-02 38 F= -.67671103E+03 E0= -.67671103E+03 d E =-.903701E-02 curvature: -11.56 expect dE=-0.363E+00 dE for cont linesearch -0.146E-03 trial: gam= 0.86282 g(F)= 0.304E-01 g(S)= 0.101E-02 ort =-0.335E-02 (trialstep = 0.238E+00) search vector abs. value= 0.687E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676712124248E+03 -0.10903E-02 -0.25692E+00 4224 0.280E+00 0.483E-01 DAV: 2 -0.676716946156E+03 -0.48219E-02 -0.56364E-02 5184 0.404E-01 0.228E-01 DAV: 3 -0.676716597742E+03 0.34841E-03 -0.98267E-04 5408 0.709E-02 0.131E-01 DAV: 4 -0.676716585136E+03 0.12606E-04 -0.82232E-04 5184 0.577E-02 39 F= -.67671659E+03 E0= -.67671659E+03 d E =-.555905E-02 trial-energy change: -0.005559 1 .order -0.004771 -0.006806 -0.002735 step: 0.3032(harm= 0.3987) dis= 0.01639 next Energy= -676.716972 (dE=-0.595E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676717106096E+03 -0.50835E-03 -0.19116E-01 4544 0.763E-01 0.140E-01 DAV: 2 -0.676717476095E+03 -0.37000E-03 -0.43386E-03 5184 0.112E-01 0.647E-02 DAV: 3 -0.676717451700E+03 0.24395E-04 -0.70312E-05 3360 0.211E-02 40 F= -.67671745E+03 E0= -.67671745E+03 d E =-.642561E-02 curvature: -3.09 expect dE=-0.310E-01 dE for cont linesearch -0.632E-03 ZBRENT: increasing intervall opt : 0.4325 next Energy= -676.719035 (dE=-0.801E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676717104677E+03 0.37142E-03 -0.74516E-01 4224 0.151E+00 0.261E-01 DAV: 2 -0.676718457094E+03 -0.13524E-02 -0.15968E-02 5184 0.216E-01 0.124E-01 DAV: 3 -0.676718361317E+03 0.95777E-04 -0.28735E-04 5280 0.375E-02 41 F= -.67671836E+03 E0= -.67671836E+03 d E =-.733523E-02 curvature: -7.74 expect dE=-0.103E+00 dE for cont linesearch -0.818E-04 ZBRENT: extrapolating opt : 0.4706 next Energy= -676.718413 (dE=-0.739E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676718323432E+03 0.13366E-03 -0.61849E-02 4544 0.434E-01 0.839E-02 DAV: 2 -0.676718413817E+03 -0.90384E-04 -0.11812E-03 5312 0.599E-02 0.410E-02 DAV: 3 -0.676718410027E+03 0.37894E-05 -0.30499E-05 3040 0.124E-02 42 F= -.67671841E+03 E0= -.67671841E+03 d E =-.738394E-02 curvature: -4.85 expect dE=-0.763E-01 dE for cont linesearch -0.242E-05 trial: gam= 0.52740 g(F)= 0.155E-01 g(S)= 0.213E-03 ort = 0.586E-03 (trialstep = 0.285E+00) search vector abs. value= 0.207E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676720247059E+03 -0.18332E-02 -0.94395E-01 4288 0.173E+00 0.353E-01 DAV: 2 -0.676721962991E+03 -0.17159E-02 -0.20975E-02 5152 0.255E-01 0.162E-01 DAV: 3 -0.676721789100E+03 0.17389E-03 -0.53695E-04 5280 0.531E-02 0.842E-02 DAV: 4 -0.676721777209E+03 0.11891E-04 -0.25174E-04 4992 0.316E-02 43 F= -.67672178E+03 E0= -.67672178E+03 d E =-.336718E-02 trial-energy change: -0.003367 1 .order -0.003304 -0.004569 -0.002039 step: 0.5146(harm= 0.5146) dis= 0.01561 next Energy= -676.722536 (dE=-0.413E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676721748067E+03 0.41033E-04 -0.61559E-01 4288 0.140E+00 0.288E-01 DAV: 2 -0.676722889431E+03 -0.11414E-02 -0.13916E-02 5184 0.208E-01 0.132E-01 DAV: 3 -0.676722771344E+03 0.11809E-03 -0.37279E-04 5184 0.447E-02 0.682E-02 DAV: 4 -0.676722763357E+03 0.79863E-05 -0.15788E-04 4096 0.257E-02 44 F= -.67672276E+03 E0= -.67672276E+03 d E =-.435333E-02 curvature: -3.33 expect dE=-0.524E-01 dE for cont linesearch -0.102E-04 trial: gam= 0.95367 g(F)= 0.144E-01 g(S)= 0.133E-02 ort = 0.798E-03 (trialstep = 0.331E+00) search vector abs. value= 0.206E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676725244010E+03 -0.24727E-02 -0.13632E+00 4288 0.211E+00 0.396E-01 DAV: 2 -0.676727551896E+03 -0.23079E-02 -0.29203E-02 5152 0.297E-01 0.177E-01 DAV: 3 -0.676727317382E+03 0.23451E-03 -0.71189E-04 5344 0.601E-02 0.992E-02 DAV: 4 -0.676727305176E+03 0.12206E-04 -0.37486E-04 5152 0.396E-02 45 F= -.67672731E+03 E0= -.67672731E+03 d E =-.454182E-02 trial-energy change: -0.004542 1 .order -0.004276 -0.005465 -0.003087 step: 0.7606(harm= 0.7606) dis= 0.02337 next Energy= -676.729044 (dE=-0.628E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676726588014E+03 0.72937E-03 -0.23014E+00 4288 0.274E+00 0.519E-01 DAV: 2 -0.676730479503E+03 -0.38915E-02 -0.49371E-02 5184 0.386E-01 0.231E-01 DAV: 3 -0.676730077959E+03 0.40154E-03 -0.12113E-03 5504 0.785E-02 0.130E-01 DAV: 4 -0.676730057207E+03 0.20751E-04 -0.63597E-04 5152 0.517E-02 46 F= -.67673006E+03 E0= -.67673006E+03 d E =-.729385E-02 curvature: -4.74 expect dE=-0.856E-01 dE for cont linesearch -0.639E-05 trial: gam= 1.14351 g(F)= 0.176E-01 g(S)= 0.512E-03 ort = 0.527E-03 (trialstep = 0.297E+00) search vector abs. value= 0.288E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676732017139E+03 -0.19392E-02 -0.18969E+00 4288 0.243E+00 0.427E-01 DAV: 2 -0.676735261132E+03 -0.32440E-02 -0.41821E-02 5184 0.349E-01 0.205E-01 DAV: 3 -0.676734894829E+03 0.36630E-03 -0.88529E-04 5248 0.680E-02 0.114E-01 DAV: 4 -0.676734856674E+03 0.38155E-04 -0.54443E-04 5184 0.467E-02 47 F= -.67673486E+03 E0= -.67673486E+03 d E =-.479947E-02 trial-energy change: -0.004799 1 .order -0.004289 -0.005553 -0.003025 step: 0.4273(harm= 0.6532) dis= 0.01528 next Energy= -676.735559 (dE=-0.550E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676735616966E+03 -0.72214E-03 -0.36193E-01 4288 0.106E+00 0.191E-01 DAV: 2 -0.676736243009E+03 -0.62604E-03 -0.80336E-03 5184 0.153E-01 0.908E-02 DAV: 3 -0.676736173979E+03 0.69030E-04 -0.17308E-04 4480 0.308E-02 48 F= -.67673617E+03 E0= -.67673617E+03 d E =-.611677E-02 curvature: -3.01 expect dE=-0.297E-01 dE for cont linesearch -0.747E-03 ZBRENT: increasing intervall opt : 0.6870 next Energy= -676.737927 (dE=-0.787E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676735298146E+03 0.94486E-03 -0.14310E+00 4288 0.211E+00 0.373E-01 DAV: 2 -0.676737628885E+03 -0.23307E-02 -0.30720E-02 5184 0.300E-01 0.182E-01 DAV: 3 -0.676737347609E+03 0.28128E-03 -0.68478E-04 5248 0.591E-02 0.101E-01 DAV: 4 -0.676737318761E+03 0.28848E-04 -0.40522E-04 5184 0.407E-02 49 F= -.67673732E+03 E0= -.67673732E+03 d E =-.726155E-02 curvature: -7.07 expect dE=-0.161E+00 dE for cont linesearch -0.116E-04 trial: gam= 1.41423 g(F)= 0.211E-01 g(S)= 0.168E-02 ort =-0.688E-03 (trialstep = 0.181E+00) search vector abs. value= 0.598E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676738881235E+03 -0.15336E-02 -0.14156E+00 4288 0.211E+00 0.328E-01 DAV: 2 -0.676741437912E+03 -0.25567E-02 -0.30351E-02 5056 0.299E-01 0.169E-01 DAV: 3 -0.676741232758E+03 0.20515E-03 -0.55416E-04 5344 0.538E-02 0.997E-02 DAV: 4 -0.676741217208E+03 0.15550E-04 -0.46678E-04 5184 0.432E-02 50 F= -.67674122E+03 E0= -.67674122E+03 d E =-.389845E-02 trial-energy change: -0.003898 1 .order -0.003455 -0.003956 -0.002954 step: 0.7153(harm= 0.7153) dis= 0.03651 next Energy= -676.745131 (dE=-0.781E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676727862074E+03 0.13371E-01 -0.12285E+01 4224 0.622E+00 0.962E-01 DAV: 2 -0.676749717926E+03 -0.21856E-01 -0.26083E-01 5056 0.879E-01 0.497E-01 DAV: 3 -0.676747883367E+03 0.18346E-02 -0.46654E-03 5472 0.156E-01 0.294E-01 DAV: 4 -0.676747673099E+03 0.21027E-03 -0.40608E-03 5184 0.128E-01 0.783E-02 DAV: 5 -0.676747688910E+03 -0.15811E-04 -0.62396E-04 5216 0.570E-02 51 F= -.67674769E+03 E0= -.67674769E+03 d E =-.103701E-01 curvature: -9.79 expect dE=-0.230E+00 dE for cont linesearch -0.521E-03 ZBRENT: increasing intervall opt : 1.7836 next Energy= -676.742313 (dE=-0.499E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676660539320E+03 0.87134E-01 -0.48835E+01 4224 0.124E+01 0.191E+00 DAV: 2 -0.676746581484E+03 -0.86042E-01 -0.10285E+00 5056 0.175E+00 0.988E-01 DAV: 3 -0.676739309435E+03 0.72720E-02 -0.18084E-02 5536 0.310E-01 0.587E-01 DAV: 4 -0.676738369913E+03 0.93952E-03 -0.15750E-02 5184 0.252E-01 0.152E-01 DAV: 5 -0.676738435392E+03 -0.65479E-04 -0.24387E-03 5216 0.112E-01 0.818E-02 DAV: 6 -0.676738475819E+03 -0.40427E-04 -0.44821E-04 5120 0.391E-02 52 F= -.67673848E+03 E0= -.67673848E+03 d E =-.115706E-02 curvature: 101.03 expect dE= 0.139E+02 dE for cont linesearch 0.911E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9241 next Energy= -676.748278 (dE=-0.110E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676695998017E+03 0.42437E-01 -0.31517E+01 4224 0.997E+00 0.153E+00 DAV: 2 -0.676754154059E+03 -0.58156E-01 -0.68916E-01 5056 0.142E+00 0.812E-01 DAV: 3 -0.676748791910E+03 0.53621E-02 -0.13267E-02 5312 0.260E-01 0.477E-01 DAV: 4 -0.676748198718E+03 0.59319E-03 -0.10975E-02 5152 0.206E-01 0.137E-01 DAV: 5 -0.676748215051E+03 -0.16334E-04 -0.16732E-03 5248 0.940E-02 0.640E-02 DAV: 6 -0.676748243284E+03 -0.28232E-04 -0.30306E-04 4896 0.316E-02 53 F= -.67674824E+03 E0= -.67674824E+03 d E =-.109245E-01 curvature: -0.65 expect dE=-0.229E-01 dE for cont linesearch -0.652E-06 trial: gam= 1.47446 g(F)= 0.326E-01 g(S)= 0.249E-02 ort = 0.773E-03 (trialstep = 0.147E+00) search vector abs. value= 0.134E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676749370436E+03 -0.11554E-02 -0.20066E+00 4224 0.253E+00 0.395E-01 DAV: 2 -0.676752898425E+03 -0.35280E-02 -0.41948E-02 5088 0.351E-01 0.206E-01 DAV: 3 -0.676752531623E+03 0.36680E-03 -0.78985E-04 5248 0.648E-02 0.123E-01 DAV: 4 -0.676752480020E+03 0.51603E-04 -0.71600E-04 5184 0.545E-02 54 F= -.67675248E+03 E0= -.67675248E+03 d E =-.423674E-02 trial-energy change: -0.004237 1 .order -0.003926 -0.005341 -0.002510 step: 0.2781(harm= 0.2781) dis= 0.02083 next Energy= -676.753281 (dE=-0.504E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676752085748E+03 0.44587E-03 -0.15875E+00 4224 0.225E+00 0.368E-01 DAV: 2 -0.676754956672E+03 -0.28709E-02 -0.33994E-02 5088 0.316E-01 0.183E-01 DAV: 3 -0.676754687697E+03 0.26897E-03 -0.65777E-04 5280 0.598E-02 0.108E-01 DAV: 4 -0.676754667497E+03 0.20200E-04 -0.55786E-04 5184 0.484E-02 55 F= -.67675467E+03 E0= -.67675467E+03 d E =-.642421E-02 curvature: -5.13 expect dE=-0.627E-01 dE for cont linesearch -0.147E-03 ZBRENT: increasing intervall opt : 0.5395 next Energy= -676.753455 (dE=-0.521E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676744217853E+03 0.10470E-01 -0.63192E+00 4224 0.449E+00 0.722E-01 DAV: 2 -0.676755526410E+03 -0.11309E-01 -0.13365E-01 5088 0.627E-01 0.363E-01 DAV: 3 -0.676754444364E+03 0.10820E-02 -0.25595E-03 5280 0.117E-01 0.216E-01 DAV: 4 -0.676754334627E+03 0.10974E-03 -0.21750E-03 5184 0.954E-02 0.565E-02 DAV: 5 -0.676754333342E+03 0.12848E-05 -0.35290E-04 5152 0.424E-02 56 F= -.67675433E+03 E0= -.67675433E+03 d E =-.609006E-02 curvature: 42.28 expect dE= 0.130E+01 dE for cont linesearch 0.531E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3626 next Energy= -676.754929 (dE=-0.669E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676750711463E+03 0.36232E-02 -0.28850E+00 4224 0.304E+00 0.479E-01 DAV: 2 -0.676755847717E+03 -0.51363E-02 -0.61150E-02 5088 0.423E-01 0.248E-01 DAV: 3 -0.676755319411E+03 0.52831E-03 -0.11816E-03 5280 0.785E-02 0.147E-01 DAV: 4 -0.676755252196E+03 0.67215E-04 -0.10196E-03 5184 0.646E-02 0.382E-02 DAV: 5 -0.676755253250E+03 -0.10542E-05 -0.15434E-04 3872 0.279E-02 57 F= -.67675525E+03 E0= -.67675525E+03 d E =-.700997E-02 curvature: -2.08 expect dE=-0.289E-01 dE for cont linesearch -0.171E-04 ZBRENT: interpolating opt : 0.4398 next Energy= -676.755407 (dE=-0.716E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676754367789E+03 0.88441E-03 -0.54958E-01 4224 0.133E+00 0.206E-01 DAV: 2 -0.676755328265E+03 -0.96048E-03 -0.11467E-02 5088 0.184E-01 0.108E-01 DAV: 3 -0.676755227459E+03 0.10081E-03 -0.21743E-04 4864 0.338E-02 0.649E-02 DAV: 4 -0.676755212350E+03 0.15109E-04 -0.19739E-04 4352 0.289E-02 58 F= -.67675521E+03 E0= -.67675521E+03 d E =-.696907E-02 curvature: -18.77 expect dE=-0.355E+00 dE for cont linesearch -0.674E-03 ZBRENT: interpolating opt : 0.3876 next Energy= -676.755294 (dE=-0.705E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676754909529E+03 0.31793E-03 -0.25031E-01 4224 0.896E-01 0.139E-01 DAV: 2 -0.676755352951E+03 -0.44342E-03 -0.52363E-03 5056 0.124E-01 0.723E-02 DAV: 3 -0.676755306645E+03 0.46307E-04 -0.86268E-05 3552 0.224E-02 59 F= -.67675531E+03 E0= -.67675531E+03 d E =-.706336E-02 curvature: -1.15 expect dE=-0.174E-01 dE for cont linesearch -0.238E-08 trial: gam= 0.32009 g(F)= 0.143E-01 g(S)= 0.829E-03 ort = 0.527E-04 (trialstep = 0.195E+00) search vector abs. value= 0.152E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676757172289E+03 -0.18193E-02 -0.50764E-01 4224 0.126E+00 0.250E-01 DAV: 2 -0.676758024757E+03 -0.85247E-03 -0.12171E-02 5216 0.187E-01 0.119E-01 DAV: 3 -0.676757900936E+03 0.12382E-03 -0.25513E-04 4928 0.364E-02 0.665E-02 DAV: 4 -0.676757873545E+03 0.27391E-04 -0.17018E-04 4512 0.263E-02 60 F= -.67675787E+03 E0= -.67675787E+03 d E =-.256690E-02 trial-energy change: -0.002567 1 .order -0.002486 -0.002966 -0.002006 step: 0.6034(harm= 0.6034) dis= 0.01299 next Energy= -676.759886 (dE=-0.458E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676757529699E+03 0.37124E-03 -0.21830E+00 4224 0.261E+00 0.531E-01 DAV: 2 -0.676760937202E+03 -0.34075E-02 -0.50820E-02 5216 0.383E-01 0.250E-01 DAV: 3 -0.676760443149E+03 0.49405E-03 -0.11068E-03 5344 0.750E-02 0.137E-01 DAV: 4 -0.676760355143E+03 0.88006E-04 -0.71911E-04 5184 0.540E-02 61 F= -.67676036E+03 E0= -.67676036E+03 d E =-.504850E-02 curvature: -3.03 expect dE=-0.511E-01 dE for cont linesearch -0.271E-06 trial: gam= 1.05602 g(F)= 0.153E-01 g(S)= 0.153E-02 ort =-0.117E-03 (trialstep = 0.226E+00) search vector abs. value= 0.186E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676763193421E+03 -0.27503E-02 -0.90351E-01 4224 0.169E+00 0.339E-01 DAV: 2 -0.676764166257E+03 -0.97284E-03 -0.21503E-02 5088 0.250E-01 0.151E-01 DAV: 3 -0.676763958975E+03 0.20728E-03 -0.51514E-04 5216 0.496E-02 0.833E-02 DAV: 4 -0.676763917261E+03 0.41714E-04 -0.32377E-04 4960 0.366E-02 62 F= -.67676392E+03 E0= -.67676392E+03 d E =-.356212E-02 trial-energy change: -0.003562 1 .order -0.003251 -0.003792 -0.002711 step: 0.7940(harm= 0.7940) dis= 0.01815 next Energy= -676.767008 (dE=-0.665E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676763477023E+03 0.48195E-03 -0.56805E+00 4224 0.424E+00 0.843E-01 DAV: 2 -0.676769461032E+03 -0.59840E-02 -0.13258E-01 5088 0.623E-01 0.377E-01 DAV: 3 -0.676768098032E+03 0.13630E-02 -0.32182E-03 5312 0.123E-01 0.206E-01 DAV: 4 -0.676767815430E+03 0.28260E-03 -0.19331E-03 5184 0.911E-02 0.656E-02 DAV: 5 -0.676767812046E+03 0.33831E-05 -0.29027E-04 5248 0.383E-02 63 F= -.67676781E+03 E0= -.67676781E+03 d E =-.745690E-02 curvature: -4.41 expect dE=-0.794E-01 dE for cont linesearch -0.841E-05 trial: gam= 1.20647 g(F)= 0.174E-01 g(S)= 0.560E-03 ort = 0.596E-03 (trialstep = 0.218E+00) search vector abs. value= 0.291E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676769979640E+03 -0.21642E-02 -0.13367E+00 4224 0.205E+00 0.400E-01 DAV: 2 -0.676771489420E+03 -0.15098E-02 -0.30867E-02 5088 0.298E-01 0.178E-01 DAV: 3 -0.676771151627E+03 0.33779E-03 -0.74106E-04 5248 0.599E-02 0.100E-01 DAV: 4 -0.676771091134E+03 0.60493E-04 -0.46354E-04 5184 0.440E-02 64 F= -.67677109E+03 E0= -.67677109E+03 d E =-.327909E-02 trial-energy change: -0.003279 1 .order -0.003068 -0.004074 -0.002062 step: 0.4412(harm= 0.4412) dis= 0.01300 next Energy= -676.771937 (dE=-0.412E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676771751001E+03 -0.59937E-03 -0.14077E+00 4224 0.211E+00 0.415E-01 DAV: 2 -0.676773275154E+03 -0.15242E-02 -0.32328E-02 5088 0.306E-01 0.185E-01 DAV: 3 -0.676772912131E+03 0.36302E-03 -0.80633E-04 5248 0.623E-02 0.103E-01 DAV: 4 -0.676772847153E+03 0.64978E-04 -0.49575E-04 5184 0.460E-02 65 F= -.67677285E+03 E0= -.67677285E+03 d E =-.503511E-02 curvature: -3.43 expect dE=-0.295E-01 dE for cont linesearch -0.510E-04 ZBRENT: extrapolating opt : 0.5040 next Energy= -676.772912 (dE=-0.510E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676772948437E+03 -0.36307E-04 -0.11226E-01 4352 0.594E-01 0.122E-01 DAV: 2 -0.676773071813E+03 -0.12338E-03 -0.26466E-03 5120 0.873E-02 0.535E-02 DAV: 3 -0.676773042258E+03 0.29555E-04 -0.58524E-05 3008 0.184E-02 66 F= -.67677304E+03 E0= -.67677304E+03 d E =-.523021E-02 curvature: -4.39 expect dE=-0.442E-01 dE for cont linesearch -0.132E-03 ZBRENT: increasing intervall opt : 0.6297 next Energy= -676.773523 (dE=-0.571E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676772729929E+03 0.34188E-03 -0.43942E-01 4224 0.118E+00 0.232E-01 DAV: 2 -0.676773174495E+03 -0.44457E-03 -0.98933E-03 5120 0.170E-01 0.104E-01 DAV: 3 -0.676773063033E+03 0.11146E-03 -0.25119E-04 4672 0.346E-02 0.580E-02 DAV: 4 -0.676773041430E+03 0.21602E-04 -0.15399E-04 4352 0.259E-02 67 F= -.67677304E+03 E0= -.67677304E+03 d E =-.522938E-02 curvature: -16.03 expect dE=-0.248E+00 dE for cont linesearch -0.534E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5652 next Energy= -676.773133 (dE=-0.532E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676773020722E+03 0.42310E-04 -0.11636E-01 4288 0.607E-01 0.116E-01 DAV: 2 -0.676773141838E+03 -0.12112E-03 -0.26671E-03 5056 0.880E-02 0.533E-02 DAV: 3 -0.676773107838E+03 0.34001E-04 -0.58674E-05 2976 0.176E-02 68 F= -.67677311E+03 E0= -.67677311E+03 d E =-.529579E-02 curvature: -2.71 expect dE=-0.340E-01 dE for cont linesearch -0.691E-05 trial: gam= 0.67653 g(F)= 0.107E-01 g(S)= 0.186E-02 ort =-0.861E-03 (trialstep = 0.287E+00) search vector abs. value= 0.144E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676774437712E+03 -0.12959E-02 -0.11423E+00 4224 0.186E+00 0.326E-01 DAV: 2 -0.676776373974E+03 -0.19363E-02 -0.25994E-02 5088 0.271E-01 0.168E-01 DAV: 3 -0.676776109250E+03 0.26472E-03 -0.59881E-04 5280 0.539E-02 0.961E-02 DAV: 4 -0.676776047627E+03 0.61623E-04 -0.36206E-04 5056 0.386E-02 69 F= -.67677605E+03 E0= -.67677605E+03 d E =-.293979E-02 trial-energy change: -0.002940 1 .order -0.002746 -0.003440 -0.002052 step: 0.7123(harm= 0.7123) dis= 0.01521 next Energy= -676.777372 (dE=-0.426E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676774757993E+03 0.13513E-02 -0.24850E+00 4224 0.275E+00 0.491E-01 DAV: 2 -0.676778805149E+03 -0.40472E-02 -0.55791E-02 5120 0.399E-01 0.251E-01 DAV: 3 -0.676778239206E+03 0.56594E-03 -0.13361E-03 5440 0.807E-02 0.142E-01 DAV: 4 -0.676778121288E+03 0.11792E-03 -0.79533E-04 5184 0.574E-02 0.434E-02 DAV: 5 -0.676778119532E+03 0.17558E-05 -0.10842E-04 3968 0.272E-02 70 F= -.67677812E+03 E0= -.67677812E+03 d E =-.501169E-02 curvature: -4.30 expect dE=-0.716E-01 dE for cont linesearch -0.815E-04 trial: gam= 1.15027 g(F)= 0.154E-01 g(S)= 0.123E-02 ort = 0.165E-02 (trialstep = 0.254E+00) search vector abs. value= 0.212E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676780257218E+03 -0.21359E-02 -0.13837E+00 4224 0.206E+00 0.359E-01 DAV: 2 -0.676782531537E+03 -0.22743E-02 -0.30722E-02 4992 0.294E-01 0.175E-01 DAV: 3 -0.676782243405E+03 0.28813E-03 -0.66906E-04 5568 0.557E-02 0.100E-01 DAV: 4 -0.676782183350E+03 0.60056E-04 -0.43869E-04 4992 0.438E-02 71 F= -.67678218E+03 E0= -.67678218E+03 d E =-.406382E-02 trial-energy change: -0.004064 1 .order -0.003853 -0.004717 -0.002988 step: 0.6935(harm= 0.6935) dis= 0.01807 next Energy= -676.784555 (dE=-0.644E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676780549519E+03 0.16939E-02 -0.41391E+00 4224 0.355E+00 0.625E-01 DAV: 2 -0.676787200453E+03 -0.66509E-02 -0.91346E-02 5024 0.509E-01 0.305E-01 DAV: 3 -0.676786329120E+03 0.87133E-03 -0.20628E-03 5536 0.981E-02 0.175E-01 DAV: 4 -0.676786140038E+03 0.18908E-03 -0.13482E-03 5184 0.778E-02 0.519E-02 DAV: 5 -0.676786146483E+03 -0.64451E-05 -0.20873E-04 4800 0.333E-02 72 F= -.67678615E+03 E0= -.67678615E+03 d E =-.802695E-02 curvature: -3.95 expect dE=-0.494E-01 dE for cont linesearch -0.456E-03 ZBRENT: increasing intervall opt : 1.5720 next Energy= -676.784500 (dE=-0.638E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676760290803E+03 0.25849E-01 -0.16527E+01 4224 0.710E+00 0.124E+00 DAV: 2 -0.676786731497E+03 -0.26441E-01 -0.36200E-01 4992 0.102E+00 0.603E-01 DAV: 3 -0.676783289437E+03 0.34421E-02 -0.79025E-03 5536 0.192E-01 0.347E-01 DAV: 4 -0.676782491160E+03 0.79828E-03 -0.52729E-03 5184 0.154E-01 0.998E-02 DAV: 5 -0.676782515193E+03 -0.24034E-04 -0.83319E-04 5184 0.653E-02 73 F= -.67678252E+03 E0= -.67678252E+03 d E =-.439566E-02 curvature: 14.26 expect dE= 0.127E+01 dE for cont linesearch 0.104E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9437 next Energy= -676.786765 (dE=-0.865E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676775195749E+03 0.72954E-02 -0.84313E+00 4224 0.507E+00 0.870E-01 DAV: 2 -0.676789065895E+03 -0.13870E-01 -0.18868E-01 4992 0.726E-01 0.443E-01 DAV: 3 -0.676787140693E+03 0.19252E-02 -0.45184E-03 5536 0.142E-01 0.256E-01 DAV: 4 -0.676786689124E+03 0.45157E-03 -0.27771E-03 5184 0.109E-01 0.778E-02 DAV: 5 -0.676786691202E+03 -0.20777E-05 -0.42900E-04 5216 0.468E-02 74 F= -.67678669E+03 E0= -.67678669E+03 d E =-.857167E-02 curvature: -0.85 expect dE=-0.220E-01 dE for cont linesearch -0.141E-05 trial: gam= 1.90646 g(F)= 0.253E-01 g(S)= 0.541E-03 ort =-0.593E-03 (trialstep = 0.105E+00) search vector abs. value= 0.793E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676787939141E+03 -0.12500E-02 -0.86683E-01 4224 0.161E+00 0.275E-01 DAV: 2 -0.676789276831E+03 -0.13377E-02 -0.18834E-02 5088 0.230E-01 0.141E-01 DAV: 3 -0.676789072216E+03 0.20461E-03 -0.41431E-04 5408 0.434E-02 0.810E-02 DAV: 4 -0.676789023398E+03 0.48818E-04 -0.28773E-04 4800 0.353E-02 75 F= -.67678902E+03 E0= -.67678902E+03 d E =-.233220E-02 trial-energy change: -0.002332 1 .order -0.002196 -0.002587 -0.001805 step: 0.3462(harm= 0.3462) dis= 0.01790 next Energy= -676.790969 (dE=-0.428E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676786105355E+03 0.29669E-02 -0.46155E+00 4224 0.372E+00 0.654E-01 DAV: 2 -0.676793455415E+03 -0.73501E-02 -0.10181E-01 5088 0.533E-01 0.322E-01 DAV: 3 -0.676792462160E+03 0.99325E-03 -0.21108E-03 5504 0.995E-02 0.183E-01 DAV: 4 -0.676792273646E+03 0.18851E-03 -0.15480E-03 5184 0.805E-02 0.561E-02 DAV: 5 -0.676792287066E+03 -0.13420E-04 -0.22386E-04 4576 0.338E-02 76 F= -.67679229E+03 E0= -.67679229E+03 d E =-.559586E-02 curvature: -5.55 expect dE=-0.757E-01 dE for cont linesearch -0.422E-03 ZBRENT: increasing intervall opt : 0.8292 next Energy= -676.791459 (dE=-0.477E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676764906270E+03 0.27367E-01 -0.18439E+01 4224 0.744E+00 0.130E+00 DAV: 2 -0.676794182533E+03 -0.29276E-01 -0.40478E-01 5088 0.107E+00 0.636E-01 DAV: 3 -0.676790305902E+03 0.38766E-02 -0.80700E-03 5504 0.194E-01 0.365E-01 DAV: 4 -0.676789515722E+03 0.79018E-03 -0.61047E-03 5184 0.160E-01 0.109E-01 DAV: 5 -0.676789563490E+03 -0.47767E-04 -0.89920E-04 5216 0.665E-02 77 F= -.67678956E+03 E0= -.67678956E+03 d E =-.287229E-02 curvature: 10.88 expect dE= 0.580E+00 dE for cont linesearch 0.431E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4934 next Energy= -676.792859 (dE=-0.617E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676780726554E+03 0.87892E-02 -0.88948E+00 4224 0.517E+00 0.889E-01 DAV: 2 -0.676795315362E+03 -0.14589E-01 -0.19966E-01 5056 0.740E-01 0.452E-01 DAV: 3 -0.676793214211E+03 0.21012E-02 -0.44295E-03 5472 0.141E-01 0.258E-01 DAV: 4 -0.676792785427E+03 0.42878E-03 -0.30374E-03 5184 0.110E-01 0.812E-02 DAV: 5 -0.676792795002E+03 -0.95745E-05 -0.44325E-04 5216 0.467E-02 78 F= -.67679280E+03 E0= -.67679280E+03 d E =-.610380E-02 curvature: -1.44 expect dE=-0.276E-01 dE for cont linesearch -0.224E-05 trial: gam= 0.53612 g(F)= 0.184E-01 g(S)= 0.735E-03 ort =-0.111E-02 (trialstep = 0.182E+00) search vector abs. value= 0.246E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676794425947E+03 -0.16405E-02 -0.82395E-01 4224 0.159E+00 0.268E-01 DAV: 2 -0.676795862252E+03 -0.14363E-02 -0.18289E-02 5120 0.230E-01 0.136E-01 DAV: 3 -0.676795685583E+03 0.17667E-03 -0.39118E-04 5440 0.423E-02 0.787E-02 DAV: 4 -0.676795652151E+03 0.33432E-04 -0.26698E-04 4800 0.330E-02 79 F= -.67679565E+03 E0= -.67679565E+03 d E =-.285715E-02 trial-energy change: -0.002857 1 .order -0.002708 -0.003378 -0.002037 step: 0.4597(harm= 0.4597) dis= 0.01388 next Energy= -676.797051 (dE=-0.426E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676794888022E+03 0.79756E-03 -0.19020E+00 4224 0.241E+00 0.418E-01 DAV: 2 -0.676798298964E+03 -0.34109E-02 -0.42845E-02 5152 0.350E-01 0.207E-01 DAV: 3 -0.676797930582E+03 0.36838E-03 -0.89041E-04 5440 0.649E-02 0.119E-01 DAV: 4 -0.676797884772E+03 0.45811E-04 -0.61361E-04 5184 0.497E-02 80 F= -.67679788E+03 E0= -.67679788E+03 d E =-.508977E-02 curvature: -3.05 expect dE=-0.374E-01 dE for cont linesearch -0.170E-04 trial: gam= 0.45592 g(F)= 0.120E-01 g(S)= 0.282E-03 ort = 0.117E-02 (trialstep = 0.238E+00) search vector abs. value= 0.644E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676800058532E+03 -0.21279E-02 -0.38565E-01 4224 0.109E+00 0.216E-01 DAV: 2 -0.676800779496E+03 -0.72096E-03 -0.88726E-03 5184 0.161E-01 0.908E-02 DAV: 3 -0.676800714137E+03 0.65359E-04 -0.18300E-04 4672 0.296E-02 81 F= -.67680071E+03 E0= -.67680071E+03 d E =-.282937E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002829 1 .order -0.002712 -0.003047 -0.002378 step: 0.9514(harm= 1.0832) dis= 0.01509 next Energy= -676.804822 (dE=-0.694E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676797907590E+03 0.28719E-02 -0.34375E+00 4224 0.326E+00 0.638E-01 DAV: 2 -0.676804058578E+03 -0.61510E-02 -0.76551E-02 5152 0.477E-01 0.270E-01 DAV: 3 -0.676803475065E+03 0.58351E-03 -0.16895E-03 5504 0.855E-02 0.152E-01 DAV: 4 -0.676803373097E+03 0.10197E-03 -0.10716E-03 5184 0.681E-02 0.475E-02 DAV: 5 -0.676803371271E+03 0.18261E-05 -0.17740E-04 4416 0.344E-02 82 F= -.67680337E+03 E0= -.67680337E+03 d E =-.548650E-02 curvature: -2.66 expect dE=-0.770E-01 dE for cont linesearch -0.211E-03 ZBRENT: interpolating opt : 0.8199 next Energy= -676.803520 (dE=-0.564E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676803352212E+03 0.20885E-04 -0.11736E-01 4288 0.603E-01 0.113E-01 DAV: 2 -0.676803556696E+03 -0.20448E-03 -0.26142E-03 5184 0.885E-02 0.506E-02 DAV: 3 -0.676803533414E+03 0.23282E-04 -0.55710E-05 3104 0.162E-02 83 F= -.67680353E+03 E0= -.67680353E+03 d E =-.564864E-02 curvature: -1.88 expect dE=-0.397E-01 dE for cont linesearch -0.398E-05 trial: gam= 1.99025 g(F)= 0.204E-01 g(S)= 0.784E-03 ort =-0.370E-03 (trialstep = 0.830E-01) search vector abs. value= 0.275E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676804798567E+03 -0.12419E-02 -0.19331E-01 4224 0.758E-01 0.106E-01 DAV: 2 -0.676805168453E+03 -0.36989E-03 -0.42561E-03 5152 0.107E-01 0.571E-02 DAV: 3 -0.676805136365E+03 0.32088E-04 -0.56904E-05 3552 0.168E-02 84 F= -.67680514E+03 E0= -.67680514E+03 d E =-.160295E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001603 1 .order -0.001611 -0.001696 -0.001527 step: 0.3321(harm= 0.8323) dis= 0.01102 next Energy= -676.812033 (dE=-0.850E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676805823056E+03 -0.65460E-03 -0.17013E+00 4224 0.225E+00 0.330E-01 DAV: 2 -0.676808763228E+03 -0.29402E-02 -0.35260E-02 5184 0.311E-01 0.173E-01 DAV: 3 -0.676808522613E+03 0.24062E-03 -0.59822E-04 5440 0.500E-02 0.106E-01 DAV: 4 -0.676808494513E+03 0.28100E-04 -0.59906E-04 5120 0.478E-02 85 F= -.67680849E+03 E0= -.67680849E+03 d E =-.496110E-02 curvature: -3.10 expect dE=-0.320E-01 dE for cont linesearch -0.513E-03 ZBRENT: increasing intervall opt : 0.8303 next Energy= -676.806049 (dE=-0.252E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676797591715E+03 0.10931E-01 -0.68661E+00 4224 0.451E+00 0.662E-01 DAV: 2 -0.676809781936E+03 -0.12190E-01 -0.14422E-01 5184 0.630E-01 0.346E-01 DAV: 3 -0.676808789452E+03 0.99248E-03 -0.23476E-03 5440 0.101E-01 0.214E-01 DAV: 4 -0.676808666963E+03 0.12249E-03 -0.24486E-03 5184 0.967E-02 0.617E-02 DAV: 5 -0.676808678093E+03 -0.11130E-04 -0.41089E-04 5120 0.436E-02 86 F= -.67680868E+03 E0= -.67680868E+03 d E =-.514468E-02 curvature: 14.80 expect dE= 0.303E+00 dE for cont linesearch 0.367E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5561 next Energy= -676.809249 (dE=-0.572E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676806357849E+03 0.23091E-02 -0.20753E+00 4224 0.248E+00 0.355E-01 DAV: 2 -0.676810054961E+03 -0.36971E-02 -0.44159E-02 5184 0.346E-01 0.194E-01 DAV: 3 -0.676809715141E+03 0.33982E-03 -0.74104E-04 5440 0.554E-02 0.120E-01 DAV: 4 -0.676809654966E+03 0.60175E-04 -0.80353E-04 5184 0.547E-02 87 F= -.67680965E+03 E0= -.67680965E+03 d E =-.612155E-02 curvature: -3.05 expect dE=-0.343E-01 dE for cont linesearch -0.194E-03 ZBRENT: bisectioning opt : 0.6932 next Energy= -676.810121 (dE=-0.659E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676808683516E+03 0.10316E-02 -0.51595E-01 4224 0.124E+00 0.169E-01 DAV: 2 -0.676809604134E+03 -0.92062E-03 -0.10697E-02 5184 0.171E-01 0.931E-02 DAV: 3 -0.676809520747E+03 0.83387E-04 -0.16039E-04 4768 0.258E-02 88 F= -.67680952E+03 E0= -.67680952E+03 d E =-.598733E-02 curvature: -7.33 expect dE=-0.107E+00 dE for cont linesearch -0.277E-03 ZBRENT: interpolating opt : 0.6335 next Energy= -676.809617 (dE=-0.608E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676809450481E+03 0.15365E-03 -0.10326E-01 4224 0.555E-01 0.755E-02 DAV: 2 -0.676809676199E+03 -0.22572E-03 -0.24957E-03 5120 0.813E-02 0.409E-02 DAV: 3 -0.676809656872E+03 0.19327E-04 -0.29219E-05 2720 0.124E-02 89 F= -.67680966E+03 E0= -.67680966E+03 d E =-.612346E-02 curvature: -2.54 expect dE=-0.328E-01 dE for cont linesearch -0.330E-04 trial: gam= 0.41363 g(F)= 0.128E-01 g(S)= 0.119E-03 ort =-0.189E-02 (trialstep = 0.193E+00) search vector abs. value= 0.584E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676811308950E+03 -0.16328E-02 -0.20595E-01 4224 0.796E-01 0.168E-01 DAV: 2 -0.676811680091E+03 -0.37114E-03 -0.46142E-03 5184 0.118E-01 0.814E-02 DAV: 3 -0.676811629332E+03 0.50759E-04 -0.13362E-04 4352 0.254E-02 90 F= -.67681163E+03 E0= -.67681163E+03 d E =-.197246E-02 trial-energy change: -0.001972 1 .order -0.001959 -0.002343 -0.001575 step: 0.5888(harm= 0.5888) dis= 0.00882 next Energy= -676.813229 (dE=-0.357E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676811981983E+03 -0.30189E-03 -0.84601E-01 4224 0.161E+00 0.348E-01 DAV: 2 -0.676813359424E+03 -0.13774E-02 -0.17816E-02 5184 0.233E-01 0.171E-01 DAV: 3 -0.676813163318E+03 0.19611E-03 -0.57849E-04 5472 0.517E-02 0.922E-02 DAV: 4 -0.676813132760E+03 0.30559E-04 -0.22819E-04 4800 0.318E-02 91 F= -.67681313E+03 E0= -.67681313E+03 d E =-.347589E-02 curvature: -1.42 expect dE=-0.258E-01 dE for cont linesearch -0.179E-04 trial: gam= 1.38095 g(F)= 0.179E-01 g(S)= 0.264E-03 ort =-0.858E-03 (trialstep = 0.125E+00) search vector abs. value= 0.127E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676814914081E+03 -0.17508E-02 -0.18885E-01 4224 0.764E-01 0.166E-01 DAV: 2 -0.676815216761E+03 -0.30268E-03 -0.39465E-03 5152 0.108E-01 0.646E-02 DAV: 3 -0.676815183964E+03 0.32797E-04 -0.10824E-04 3968 0.224E-02 92 F= -.67681518E+03 E0= -.67681518E+03 d E =-.205120E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002051 1 .order -0.002013 -0.002126 -0.001900 step: 0.5000(harm= 1.1781) dis= 0.01066 next Energy= -676.823151 (dE=-0.100E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676817185019E+03 -0.19683E-02 -0.16901E+00 4224 0.229E+00 0.492E-01 DAV: 2 -0.676819807938E+03 -0.26229E-02 -0.34383E-02 5184 0.320E-01 0.196E-01 DAV: 3 -0.676819502037E+03 0.30590E-03 -0.10413E-03 5568 0.676E-02 0.109E-01 DAV: 4 -0.676819465678E+03 0.36359E-04 -0.42358E-04 4992 0.439E-02 93 F= -.67681947E+03 E0= -.67681947E+03 d E =-.633292E-02 curvature: -2.58 expect dE=-0.227E-01 dE for cont linesearch -0.898E-03 ZBRENT: increasing intervall opt : 1.2500 next Energy= -676.818046 (dE=-0.491E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676810362650E+03 0.91394E-02 -0.67860E+00 4224 0.459E+00 0.986E-01 DAV: 2 -0.676821045296E+03 -0.10683E-01 -0.13890E-01 5152 0.644E-01 0.384E-01 DAV: 3 -0.676819856755E+03 0.11885E-02 -0.40490E-03 5568 0.133E-01 0.214E-01 DAV: 4 -0.676819703484E+03 0.15327E-03 -0.17030E-03 5184 0.883E-02 0.747E-02 DAV: 5 -0.676819732481E+03 -0.28997E-04 -0.26617E-04 4832 0.381E-02 94 F= -.67681973E+03 E0= -.67681973E+03 d E =-.659972E-02 curvature: 4.08 expect dE= 0.146E+00 dE for cont linesearch 0.173E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8565 next Energy= -676.820652 (dE=-0.752E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676818450317E+03 0.12532E-02 -0.18643E+00 4224 0.241E+00 0.496E-01 DAV: 2 -0.676821416841E+03 -0.29665E-02 -0.38707E-02 5152 0.338E-01 0.203E-01 DAV: 3 -0.676821049439E+03 0.36740E-03 -0.11922E-03 5536 0.718E-02 0.118E-01 DAV: 4 -0.676820985103E+03 0.64336E-04 -0.47438E-04 4992 0.464E-02 95 F= -.67682099E+03 E0= -.67682099E+03 d E =-.785234E-02 curvature: -2.79 expect dE=-0.432E-01 dE for cont linesearch -0.777E-04 trial: gam= 0.78965 g(F)= 0.147E-01 g(S)= 0.751E-03 ort = 0.188E-02 (trialstep = 0.271E+00) search vector abs. value= 0.977E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676823232783E+03 -0.21833E-02 -0.78429E-01 4224 0.144E+00 0.250E-01 DAV: 2 -0.676824623124E+03 -0.13903E-02 -0.16780E-02 5088 0.200E-01 0.150E-01 DAV: 3 -0.676824491165E+03 0.13196E-03 -0.32676E-04 5280 0.381E-02 0.877E-02 DAV: 4 -0.676824467098E+03 0.24067E-04 -0.23548E-04 4768 0.314E-02 96 F= -.67682447E+03 E0= -.67682447E+03 d E =-.348199E-02 trial-energy change: -0.003482 1 .order -0.003476 -0.004599 -0.002352 step: 0.5552(harm= 0.5552) dis= 0.01119 next Energy= -676.825691 (dE=-0.471E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676824895050E+03 -0.40388E-03 -0.85951E-01 4224 0.150E+00 0.267E-01 DAV: 2 -0.676826392059E+03 -0.14970E-02 -0.18334E-02 5184 0.209E-01 0.155E-01 DAV: 3 -0.676826265290E+03 0.12677E-03 -0.36028E-04 5216 0.400E-02 0.906E-02 DAV: 4 -0.676826249905E+03 0.15385E-04 -0.25845E-04 4800 0.340E-02 97 F= -.67682625E+03 E0= -.67682625E+03 d E =-.526480E-02 curvature: -1.60 expect dE=-0.161E-01 dE for cont linesearch -0.602E-04 trial: gam= 0.54678 g(F)= 0.929E-02 g(S)= 0.771E-03 ort = 0.192E-02 (trialstep = 0.328E+00) search vector abs. value= 0.414E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676828957531E+03 -0.26922E-02 -0.39428E-01 4224 0.110E+00 0.279E-01 DAV: 2 -0.676829512156E+03 -0.55462E-03 -0.85405E-03 5184 0.158E-01 0.109E-01 DAV: 3 -0.676829427560E+03 0.84596E-04 -0.30365E-04 5056 0.364E-02 98 F= -.67682943E+03 E0= -.67682943E+03 d E =-.317765E-02 trial-energy change: -0.003178 1 .order -0.003097 -0.003644 -0.002550 step: 1.0924(harm= 1.0924) dis= 0.01237 next Energy= -676.832317 (dE=-0.607E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676829553042E+03 -0.40886E-04 -0.21211E+00 4224 0.255E+00 0.652E-01 DAV: 2 -0.676832293228E+03 -0.27402E-02 -0.44314E-02 5216 0.364E-01 0.259E-01 DAV: 3 -0.676831820371E+03 0.47286E-03 -0.17628E-03 5376 0.865E-02 0.137E-01 DAV: 4 -0.676831762688E+03 0.57684E-04 -0.70926E-04 5184 0.566E-02 99 F= -.67683176E+03 E0= -.67683176E+03 d E =-.551278E-02 curvature: -2.03 expect dE=-0.508E-01 dE for cont linesearch -0.248E-03 ZBRENT: interpolating opt : 0.9211 next Energy= -676.831955 (dE=-0.571E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676831732872E+03 0.87499E-04 -0.10699E-01 4416 0.576E-01 0.132E-01 DAV: 2 -0.676831879703E+03 -0.14683E-03 -0.22870E-03 5152 0.811E-02 0.562E-02 DAV: 3 -0.676831849568E+03 0.30136E-04 -0.69496E-05 3264 0.182E-02 100 F= -.67683185E+03 E0= -.67683185E+03 d E =-.559966E-02 curvature: -1.58 expect dE=-0.271E-01 dE for cont linesearch -0.346E-05 trial: gam= 1.94230 g(F)= 0.167E-01 g(S)= 0.433E-03 ort = 0.301E-03 (trialstep = 0.106E+00) search vector abs. value= 0.174E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676833380479E+03 -0.15008E-02 -0.16953E-01 4224 0.718E-01 0.138E-01 DAV: 2 -0.676833620744E+03 -0.24027E-03 -0.36651E-03 5184 0.102E-01 0.607E-02 DAV: 3 -0.676833590825E+03 0.29920E-04 -0.96776E-05 3872 0.211E-02 101 F= -.67683359E+03 E0= -.67683359E+03 d E =-.174126E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001741 1 .order -0.001738 -0.001881 -0.001595 step: 0.4238(harm= 0.6975) dis= 0.00979 next Energy= -676.838041 (dE=-0.619E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676835275447E+03 -0.16547E-02 -0.15001E+00 4224 0.213E+00 0.421E-01 DAV: 2 -0.676837104729E+03 -0.18293E-02 -0.30650E-02 5184 0.299E-01 0.185E-01 DAV: 3 -0.676836863833E+03 0.24090E-03 -0.10109E-03 5472 0.648E-02 0.104E-01 DAV: 4 -0.676836833749E+03 0.30084E-04 -0.46373E-04 5184 0.440E-02 102 F= -.67683683E+03 E0= -.67683683E+03 d E =-.498418E-02 curvature: -2.69 expect dE=-0.256E-01 dE for cont linesearch -0.270E-03 ZBRENT: extrapolating opt : 0.5461 next Energy= -676.837090 (dE=-0.524E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676837041008E+03 -0.17717E-03 -0.22338E-01 4224 0.823E-01 0.171E-01 DAV: 2 -0.676837327658E+03 -0.28665E-03 -0.47767E-03 5184 0.118E-01 0.747E-02 DAV: 3 -0.676837291850E+03 0.35807E-04 -0.14151E-04 4416 0.256E-02 103 F= -.67683729E+03 E0= -.67683729E+03 d E =-.544228E-02 curvature: -2.55 expect dE=-0.317E-01 dE for cont linesearch -0.695E-04 trial: gam= 0.50261 g(F)= 0.121E-01 g(S)= 0.378E-03 ort = 0.218E-02 (trialstep = 0.194E+00) search vector abs. value= 0.587E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676839333453E+03 -0.20058E-02 -0.23501E-01 4224 0.805E-01 0.172E-01 DAV: 2 -0.676839671593E+03 -0.33814E-03 -0.51274E-03 5184 0.113E-01 0.107E-01 DAV: 3 -0.676839633821E+03 0.37772E-04 -0.11394E-04 4512 0.223E-02 104 F= -.67683963E+03 E0= -.67683963E+03 d E =-.234197E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002342 1 .order -0.002348 -0.002623 -0.002072 step: 0.7759(harm= 0.9227) dis= 0.01160 next Energy= -676.843531 (dE=-0.624E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840428628E+03 -0.75703E-03 -0.21267E+00 4224 0.242E+00 0.506E-01 DAV: 2 -0.676843532703E+03 -0.31041E-02 -0.46470E-02 5184 0.342E-01 0.310E-01 DAV: 3 -0.676843187016E+03 0.34569E-03 -0.10950E-03 5568 0.689E-02 0.178E-01 DAV: 4 -0.676843153610E+03 0.33406E-04 -0.68558E-04 5184 0.504E-02 105 F= -.67684315E+03 E0= -.67684315E+03 d E =-.586176E-02 curvature: -1.92 expect dE=-0.337E-01 dE for cont linesearch -0.203E-05 trial: gam= 1.45198 g(F)= 0.165E-01 g(S)= 0.103E-02 ort = 0.249E-03 (trialstep = 0.128E+00) search vector abs. value= 0.142E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676845204602E+03 -0.20176E-02 -0.22107E-01 4224 0.815E-01 0.211E-01 DAV: 2 -0.676845514837E+03 -0.31024E-03 -0.48492E-03 5088 0.116E-01 0.675E-02 DAV: 3 -0.676845475970E+03 0.38867E-04 -0.13384E-04 4384 0.244E-02 106 F= -.67684548E+03 E0= -.67684548E+03 d E =-.232236E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002322 1 .order -0.002230 -0.002300 -0.002160 step: 0.5130(harm= 2.1091) dis= 0.01125 next Energy= -676.862065 (dE=-0.189E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676848057587E+03 -0.25427E-02 -0.19664E+00 4224 0.243E+00 0.619E-01 DAV: 2 -0.676850639670E+03 -0.25821E-02 -0.41193E-02 5056 0.338E-01 0.202E-01 DAV: 3 -0.676850261077E+03 0.37859E-03 -0.13395E-03 5536 0.746E-02 0.109E-01 DAV: 4 -0.676850217812E+03 0.43265E-04 -0.58061E-04 5184 0.494E-02 107 F= -.67685022E+03 E0= -.67685022E+03 d E =-.706420E-02 curvature: -2.93 expect dE=-0.267E-01 dE for cont linesearch -0.850E-03 ZBRENT: increasing intervall opt : 1.2825 next Energy= -676.847138 (dE=-0.398E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840742314E+03 0.95188E-02 -0.79067E+00 4224 0.488E+00 0.124E+00 DAV: 2 -0.676851362521E+03 -0.10620E-01 -0.16581E-01 5024 0.680E-01 0.399E-01 DAV: 3 -0.676849849677E+03 0.15128E-02 -0.51908E-03 5536 0.147E-01 0.217E-01 DAV: 4 -0.676849680868E+03 0.16881E-03 -0.23352E-03 5184 0.990E-02 0.783E-02 DAV: 5 -0.676849700024E+03 -0.19156E-04 -0.31404E-04 4960 0.398E-02 108 F= -.67684970E+03 E0= -.67684970E+03 d E =-.654641E-02 curvature: 10.61 expect dE= 0.583E+00 dE for cont linesearch 0.671E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8238 next Energy= -676.851216 (dE=-0.806E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676848518860E+03 0.11620E-02 -0.28020E+00 4224 0.291E+00 0.721E-01 DAV: 2 -0.676852283655E+03 -0.37648E-02 -0.61003E-02 5024 0.409E-01 0.237E-01 DAV: 3 -0.676851689118E+03 0.59454E-03 -0.19689E-03 5536 0.906E-02 0.133E-01 DAV: 4 -0.676851602424E+03 0.86694E-04 -0.88356E-04 5184 0.608E-02 109 F= -.67685160E+03 E0= -.67685160E+03 d E =-.844881E-02 curvature: -1.58 expect dE=-0.295E-01 dE for cont linesearch -0.864E-04 trial: gam= 1.14074 g(F)= 0.174E-01 g(S)= 0.126E-02 ort = 0.279E-02 (trialstep = 0.181E+00) search vector abs. value= 0.210E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676853877665E+03 -0.21885E-02 -0.54839E-01 4224 0.129E+00 0.236E-01 DAV: 2 -0.676854787071E+03 -0.90941E-03 -0.11386E-02 5088 0.180E-01 0.149E-01 DAV: 3 -0.676854684621E+03 0.10245E-03 -0.30043E-04 5152 0.378E-02 0.868E-02 DAV: 4 -0.676854667789E+03 0.16832E-04 -0.16156E-04 4576 0.257E-02 110 F= -.67685467E+03 E0= -.67685467E+03 d E =-.306537E-02 trial-energy change: -0.003065 1 .order -0.003151 -0.003958 -0.002343 step: 0.4435(harm= 0.4435) dis= 0.01186 next Energy= -676.856453 (dE=-0.485E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676855372152E+03 -0.68753E-03 -0.11550E+00 4224 0.187E+00 0.355E-01 DAV: 2 -0.676857261108E+03 -0.18890E-02 -0.24194E-02 5088 0.263E-01 0.217E-01 DAV: 3 -0.676857069220E+03 0.19189E-03 -0.67848E-04 5376 0.568E-02 0.124E-01 DAV: 4 -0.676857055833E+03 0.13387E-04 -0.37499E-04 5184 0.389E-02 111 F= -.67685706E+03 E0= -.67685706E+03 d E =-.545341E-02 curvature: -2.13 expect dE=-0.227E-01 dE for cont linesearch -0.106E-03 ZBRENT: extrapolating opt : 0.5308 next Energy= -676.857197 (dE=-0.559E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676857116820E+03 -0.47601E-04 -0.12800E-01 4288 0.621E-01 0.124E-01 DAV: 2 -0.676857334811E+03 -0.21799E-03 -0.27731E-03 5088 0.890E-02 0.750E-02 DAV: 3 -0.676857313540E+03 0.21271E-04 -0.71968E-05 3808 0.199E-02 112 F= -.67685731E+03 E0= -.67685731E+03 d E =-.571112E-02 curvature: -2.83 expect dE=-0.397E-01 dE for cont linesearch -0.312E-04 trial: gam= 0.68255 g(F)= 0.123E-01 g(S)= 0.174E-02 ort = 0.152E-02 (trialstep = 0.251E+00) search vector abs. value= 0.114E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676859779106E+03 -0.24443E-02 -0.65717E-01 4224 0.138E+00 0.256E-01 DAV: 2 -0.676860864210E+03 -0.10851E-02 -0.13211E-02 5056 0.187E-01 0.129E-01 DAV: 3 -0.676860775718E+03 0.88493E-04 -0.24950E-04 5216 0.333E-02 113 F= -.67686078E+03 E0= -.67686078E+03 d E =-.346218E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003462 1 .order -0.003446 -0.003777 -0.003116 step: 1.0036(harm= 1.4336) dis= 0.01943 next Energy= -676.868103 (dE=-0.108E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676858291222E+03 0.25730E-02 -0.59151E+00 4224 0.414E+00 0.763E-01 DAV: 2 -0.676867916709E+03 -0.96255E-02 -0.11740E-01 5056 0.560E-01 0.383E-01 DAV: 3 -0.676867130870E+03 0.78584E-03 -0.23210E-03 5536 0.102E-01 0.222E-01 DAV: 4 -0.676867112899E+03 0.17971E-04 -0.16307E-03 5184 0.813E-02 0.556E-02 DAV: 5 -0.676867134466E+03 -0.21567E-04 -0.26010E-04 4800 0.335E-02 114 F= -.67686713E+03 E0= -.67686713E+03 d E =-.982093E-02 curvature: -4.71 expect dE=-0.106E+00 dE for cont linesearch -0.834E-03 ZBRENT: increasing intervall opt : 2.5091 next Energy= -676.861970 (dE=-0.466E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676825650740E+03 0.41462E-01 -0.23793E+01 4224 0.832E+00 0.152E+00 DAV: 2 -0.676865145103E+03 -0.39494E-01 -0.47657E-01 5056 0.113E+00 0.757E-01 DAV: 3 -0.676861948852E+03 0.31963E-02 -0.87712E-03 5536 0.199E-01 0.444E-01 DAV: 4 -0.676861771513E+03 0.17734E-03 -0.64028E-03 5184 0.162E-01 0.106E-01 DAV: 5 -0.676861855883E+03 -0.84370E-04 -0.10542E-03 5152 0.665E-02 0.636E-02 DAV: 6 -0.676861863667E+03 -0.77839E-05 -0.18601E-04 4512 0.257E-02 115 F= -.67686186E+03 E0= -.67686186E+03 d E =-.455013E-02 curvature: 29.12 expect dE= 0.439E+01 dE for cont linesearch 0.346E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.4233 next Energy= -676.868077 (dE=-0.108E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676848668845E+03 0.13187E-01 -0.12311E+01 4224 0.599E+00 0.109E+00 DAV: 2 -0.676870161148E+03 -0.21492E-01 -0.25911E-01 5056 0.819E-01 0.557E-01 DAV: 3 -0.676868224904E+03 0.19362E-02 -0.52853E-03 5536 0.151E-01 0.329E-01 DAV: 4 -0.676868070585E+03 0.15432E-03 -0.39776E-03 5184 0.122E-01 0.881E-02 DAV: 5 -0.676868087767E+03 -0.17182E-04 -0.62342E-04 5184 0.522E-02 116 F= -.67686809E+03 E0= -.67686809E+03 d E =-.107742E-01 curvature: -0.79 expect dE=-0.352E-01 dE for cont linesearch -0.276E-07 trial: gam= 3.27392 g(F)= 0.438E-01 g(S)= 0.567E-03 ort =-0.629E-04 (trialstep = 0.437E-01) search vector abs. value= 0.126E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676869648398E+03 -0.15778E-02 -0.23435E-01 4224 0.808E-01 0.111E-01 DAV: 2 -0.676869993694E+03 -0.34530E-03 -0.44886E-03 4992 0.109E-01 0.691E-02 DAV: 3 -0.676869951961E+03 0.41733E-04 -0.91410E-05 4448 0.196E-02 117 F= -.67686995E+03 E0= -.67686995E+03 d E =-.186419E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001864 1 .order -0.001872 -0.001929 -0.001816 step: 0.1748(harm= 0.7460) dis= 0.01271 next Energy= -676.884546 (dE=-0.165E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676871548268E+03 -0.15546E-02 -0.20930E+00 4224 0.241E+00 0.340E-01 DAV: 2 -0.676874912055E+03 -0.33638E-02 -0.40620E-02 4992 0.324E-01 0.191E-01 DAV: 3 -0.676874647279E+03 0.26478E-03 -0.73629E-04 5568 0.550E-02 0.114E-01 DAV: 4 -0.676874639570E+03 0.77087E-05 -0.66122E-04 5184 0.489E-02 118 F= -.67687464E+03 E0= -.67687464E+03 d E =-.655180E-02 curvature: -3.62 expect dE=-0.914E-01 dE for cont linesearch -0.171E-02 ZBRENT: increasing intervall opt : 0.4371 next Energy= -676.876553 (dE=-0.847E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676867104433E+03 0.75428E-02 -0.84399E+00 4224 0.485E+00 0.679E-01 DAV: 2 -0.676881049246E+03 -0.13945E-01 -0.16637E-01 4992 0.656E-01 0.378E-01 DAV: 3 -0.676879993712E+03 0.10555E-02 -0.28178E-03 5568 0.109E-01 0.227E-01 DAV: 4 -0.676879950284E+03 0.43428E-04 -0.26591E-03 5184 0.989E-02 0.632E-02 DAV: 5 -0.676879977643E+03 -0.27358E-04 -0.42754E-04 5088 0.432E-02 119 F= -.67687998E+03 E0= -.67687998E+03 d E =-.118899E-01 curvature: -4.06 expect dE=-0.845E-01 dE for cont linesearch -0.316E-03 ZBRENT: increasing intervall opt : 0.9617 next Energy= -676.877575 (dE=-0.949E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676822921440E+03 0.57029E-01 -0.33700E+01 4224 0.971E+00 0.134E+00 DAV: 2 -0.676878191046E+03 -0.55270E-01 -0.65771E-01 4992 0.131E+00 0.747E-01 DAV: 3 -0.676874047860E+03 0.41432E-02 -0.10844E-02 5568 0.213E-01 0.454E-01 DAV: 4 -0.676873754779E+03 0.29308E-03 -0.10034E-02 5184 0.194E-01 0.119E-01 DAV: 5 -0.676873878681E+03 -0.12390E-03 -0.16822E-03 5088 0.843E-02 0.699E-02 DAV: 6 -0.676873893599E+03 -0.14918E-04 -0.31054E-04 5152 0.332E-02 120 F= -.67687389E+03 E0= -.67687389E+03 d E =-.580583E-02 curvature: 30.87 expect dE= 0.301E+01 dE for cont linesearch 0.284E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5553 next Energy= -676.880564 (dE=-0.125E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676848326501E+03 0.25552E-01 -0.20085E+01 4224 0.752E+00 0.104E+00 DAV: 2 -0.676883884712E+03 -0.35558E-01 -0.42032E-01 4960 0.102E+00 0.598E-01 DAV: 3 -0.676880853339E+03 0.30314E-02 -0.76444E-03 5568 0.176E-01 0.358E-01 DAV: 4 -0.676880558029E+03 0.29531E-03 -0.75071E-03 5184 0.159E-01 0.109E-01 DAV: 5 -0.676880586988E+03 -0.28959E-04 -0.11264E-03 5184 0.685E-02 0.561E-02 DAV: 6 -0.676880601845E+03 -0.14858E-04 -0.27884E-04 4800 0.292E-02 121 F= -.67688060E+03 E0= -.67688060E+03 d E =-.125141E-01 curvature: -0.64 expect dE=-0.180E-01 dE for cont linesearch -0.156E-05 trial: gam= 0.52160 g(F)= 0.270E-01 g(S)= 0.112E-02 ort = 0.176E-02 (trialstep = 0.146E+00) search vector abs. value= 0.374E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676883040701E+03 -0.24537E-02 -0.72494E-01 4224 0.145E+00 0.271E-01 DAV: 2 -0.676884308357E+03 -0.12677E-02 -0.14940E-02 5056 0.203E-01 0.173E-01 DAV: 3 -0.676884175726E+03 0.13263E-03 -0.33718E-04 5088 0.404E-02 0.100E-01 DAV: 4 -0.676884167800E+03 0.79261E-05 -0.26766E-04 4704 0.307E-02 122 F= -.67688417E+03 E0= -.67688417E+03 d E =-.356595E-02 trial-energy change: -0.003566 1 .order -0.003483 -0.004247 -0.002719 step: 0.4058(harm= 0.4058) dis= 0.01547 next Energy= -676.886503 (dE=-0.590E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676883830119E+03 0.34561E-03 -0.23084E+00 4224 0.258E+00 0.500E-01 DAV: 2 -0.676888026939E+03 -0.41968E-02 -0.48510E-02 5056 0.364E-01 0.311E-01 DAV: 3 -0.676887665489E+03 0.36145E-03 -0.10850E-03 5408 0.721E-02 0.178E-01 DAV: 4 -0.676887676571E+03 -0.11081E-04 -0.79442E-04 5184 0.524E-02 123 F= -.67688768E+03 E0= -.67688768E+03 d E =-.707473E-02 curvature: -2.61 expect dE=-0.405E-01 dE for cont linesearch -0.596E-04 trial: gam= 0.33026 g(F)= 0.144E-01 g(S)= 0.116E-02 ort = 0.292E-02 (trialstep = 0.198E+00) search vector abs. value= 0.583E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676890420711E+03 -0.27552E-02 -0.19642E-01 4256 0.806E-01 0.240E-01 DAV: 2 -0.676890709523E+03 -0.28881E-03 -0.49748E-03 5216 0.124E-01 0.726E-02 DAV: 3 -0.676890667494E+03 0.42029E-04 -0.18150E-04 4224 0.282E-02 124 F= -.67689067E+03 E0= -.67689067E+03 d E =-.299092E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002991 1 .order -0.002924 -0.003267 -0.002581 step: 0.7920(harm= 0.9426) dis= 0.01158 next Energy= -676.895453 (dE=-0.778E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676892272249E+03 -0.15627E-02 -0.17443E+00 4224 0.241E+00 0.720E-01 DAV: 2 -0.676894541848E+03 -0.22696E-02 -0.41884E-02 5280 0.364E-01 0.219E-01 DAV: 3 -0.676894181904E+03 0.35994E-03 -0.18071E-03 5280 0.833E-02 0.118E-01 DAV: 4 -0.676894127633E+03 0.54271E-04 -0.69217E-04 5152 0.538E-02 125 F= -.67689413E+03 E0= -.67689413E+03 d E =-.645106E-02 curvature: -1.60 expect dE=-0.329E-01 dE for cont linesearch -0.100E-03 trial: gam= 1.62471 g(F)= 0.199E-01 g(S)= 0.658E-03 ort =-0.191E-02 (trialstep = 0.110E+00) search vector abs. value= 0.168E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676895749364E+03 -0.15675E-02 -0.20691E-01 4224 0.793E-01 0.188E-01 DAV: 2 -0.676895964785E+03 -0.21542E-03 -0.51019E-03 5216 0.125E-01 0.769E-02 DAV: 3 -0.676895921948E+03 0.42836E-04 -0.18335E-04 4544 0.277E-02 126 F= -.67689592E+03 E0= -.67689592E+03 d E =-.179432E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001794 1 .order -0.001765 -0.001920 -0.001611 step: 0.4390(harm= 0.6826) dis= 0.01130 next Energy= -676.900098 (dE=-0.597E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676897009258E+03 -0.10445E-02 -0.18486E+00 4224 0.237E+00 0.531E-01 DAV: 2 -0.676898747968E+03 -0.17387E-02 -0.42476E-02 5216 0.359E-01 0.225E-01 DAV: 3 -0.676898345905E+03 0.40206E-03 -0.16624E-03 5376 0.800E-02 0.125E-01 DAV: 4 -0.676898268804E+03 0.77101E-04 -0.69293E-04 5184 0.517E-02 127 F= -.67689827E+03 E0= -.67689827E+03 d E =-.414117E-02 curvature: -2.69 expect dE=-0.281E-01 dE for cont linesearch -0.185E-04 trial: gam= 0.18560 g(F)= 0.972E-02 g(S)= 0.724E-03 ort =-0.108E-02 (trialstep = 0.176E+00) search vector abs. value= 0.158E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676899800931E+03 -0.14550E-02 -0.78286E-02 4544 0.493E-01 0.121E-01 DAV: 2 -0.676899894518E+03 -0.93587E-04 -0.18577E-03 5280 0.738E-02 0.502E-02 DAV: 3 -0.676899871081E+03 0.23437E-04 -0.63533E-05 3392 0.183E-02 128 F= -.67689987E+03 E0= -.67689987E+03 d E =-.160228E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001602 1 .order -0.001591 -0.001799 -0.001384 step: 0.7024(harm= 0.7616) dis= 0.00687 next Energy= -676.902170 (dE=-0.390E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676901133743E+03 -0.12392E-02 -0.70222E-01 4224 0.147E+00 0.378E-01 DAV: 2 -0.676901911296E+03 -0.77755E-03 -0.16647E-02 5280 0.225E-01 0.143E-01 DAV: 3 -0.676901690820E+03 0.22048E-03 -0.69529E-04 5280 0.553E-02 0.775E-02 DAV: 4 -0.676901640515E+03 0.50305E-04 -0.26632E-04 4608 0.338E-02 129 F= -.67690164E+03 E0= -.67690164E+03 d E =-.337171E-02 curvature: -0.58 expect dE=-0.832E-02 dE for cont linesearch -0.531E-04 trial: gam= 1.49013 g(F)= 0.136E-01 g(S)= 0.705E-03 ort =-0.120E-02 (trialstep = 0.970E-01) search vector abs. value= 0.459E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676902753525E+03 -0.10627E-02 -0.48233E-02 4608 0.410E-01 0.117E-01 DAV: 2 -0.676902779553E+03 -0.26028E-04 -0.11424E-03 5344 0.647E-02 0.375E-02 DAV: 3 -0.676902764052E+03 0.15501E-04 -0.59806E-05 3264 0.159E-02 130 F= -.67690276E+03 E0= -.67690276E+03 d E =-.112354E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001124 1 .order -0.001124 -0.001211 -0.001037 step: 0.3881(harm= 0.6751) dis= 0.00402 next Energy= -676.905853 (dE=-0.421E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676904665193E+03 -0.18856E-02 -0.43239E-01 4224 0.123E+00 0.334E-01 DAV: 2 -0.676904920312E+03 -0.25512E-03 -0.98015E-03 5280 0.187E-01 0.110E-01 DAV: 3 -0.676904790650E+03 0.12966E-03 -0.60150E-04 5312 0.477E-02 0.637E-02 DAV: 4 -0.676904747839E+03 0.42811E-04 -0.16723E-04 3648 0.284E-02 131 F= -.67690475E+03 E0= -.67690475E+03 d E =-.310732E-02 curvature: -0.93 expect dE=-0.524E-02 dE for cont linesearch -0.206E-03 ZBRENT: extrapolating opt : 0.5115 next Energy= -676.904944 (dE=-0.330E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676904948914E+03 -0.15826E-03 -0.77688E-02 4416 0.521E-01 0.149E-01 DAV: 2 -0.676904984571E+03 -0.35657E-04 -0.18268E-03 5280 0.823E-02 0.485E-02 DAV: 3 -0.676904960444E+03 0.24128E-04 -0.10625E-04 3296 0.210E-02 132 F= -.67690496E+03 E0= -.67690496E+03 d E =-.331993E-02 curvature: -0.89 expect dE=-0.530E-02 dE for cont linesearch -0.708E-05 trial: gam= 0.15892 g(F)= 0.583E-02 g(S)= 0.136E-03 ort = 0.604E-03 (trialstep = 0.180E+00) search vector abs. value= 0.731E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676905803904E+03 -0.81933E-03 -0.21774E-02 4544 0.283E-01 0.883E-02 DAV: 2 -0.676905844248E+03 -0.40344E-04 -0.67523E-04 5376 0.482E-02 133 F= -.67690584E+03 E0= -.67690584E+03 d E =-.883804E-03 trial-energy change: -0.000884 1 .order -0.000896 -0.001090 -0.000701 step: 0.5039(harm= 0.5039) dis= 0.00265 next Energy= -676.906487 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676906317314E+03 -0.51341E-03 -0.70267E-02 4416 0.506E-01 0.175E-01 DAV: 2 -0.676906407718E+03 -0.90404E-04 -0.20491E-03 5376 0.867E-02 0.108E-01 DAV: 3 -0.676906364140E+03 0.43578E-04 -0.13145E-04 3552 0.277E-02 134 F= -.67690636E+03 E0= -.67690636E+03 d E =-.140370E-02 curvature: -0.30 expect dE=-0.165E-02 dE for cont linesearch -0.400E-05 trial: gam= 0.97616 g(F)= 0.515E-02 g(S)= 0.279E-03 ort =-0.310E-03 (trialstep = 0.152E+00) search vector abs. value= 0.118E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676907011014E+03 -0.60330E-03 -0.37322E-02 4416 0.360E-01 0.131E-01 DAV: 2 -0.676907072581E+03 -0.61568E-04 -0.93917E-04 5408 0.557E-02 135 F= -.67690707E+03 E0= -.67690707E+03 d E =-.708442E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000708 1 .order -0.000716 -0.000778 -0.000653 step: 0.6071(harm= 0.9471) dis= 0.00299 next Energy= -676.908791 (dE=-0.243E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676907853930E+03 -0.84292E-03 -0.33539E-01 4224 0.108E+00 0.378E-01 DAV: 2 -0.676908401569E+03 -0.54764E-03 -0.81660E-03 5408 0.163E-01 0.120E-01 DAV: 3 -0.676908304900E+03 0.96670E-04 -0.33863E-04 5312 0.375E-02 136 F= -.67690830E+03 E0= -.67690830E+03 d E =-.194076E-02 curvature: -0.89 expect dE=-0.357E-02 dE for cont linesearch -0.124E-03 ZBRENT: extrapolating opt : 0.8002 next Energy= -676.908429 (dE=-0.206E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676908355284E+03 0.46285E-04 -0.58769E-02 4608 0.451E-01 0.169E-01 DAV: 2 -0.676908423528E+03 -0.68243E-04 -0.12972E-03 5440 0.674E-02 0.587E-02 DAV: 3 -0.676908409393E+03 0.14135E-04 -0.87007E-05 3264 0.198E-02 137 F= -.67690841E+03 E0= -.67690841E+03 d E =-.204525E-02 curvature: -0.89 expect dE=-0.520E-02 dE for cont linesearch -0.311E-06 trial: gam= 0.86299 g(F)= 0.568E-02 g(S)= 0.183E-03 ort = 0.643E-04 (trialstep = 0.225E+00) search vector abs. value= 0.148E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676909330614E+03 -0.90709E-03 -0.10411E-01 4224 0.578E-01 0.122E-01 DAV: 2 -0.676909532556E+03 -0.20194E-03 -0.26051E-03 5248 0.897E-02 0.679E-02 DAV: 3 -0.676909511799E+03 0.20757E-04 -0.65149E-05 3360 0.183E-02 138 F= -.67690951E+03 E0= -.67690951E+03 d E =-.110241E-02 trial-energy change: -0.001102 1 .order -0.001107 -0.001331 -0.000884 step: 0.6698(harm= 0.6698) dis= 0.00455 next Energy= -676.910390 (dE=-0.198E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676909566647E+03 -0.34091E-04 -0.40443E-01 4224 0.114E+00 0.248E-01 DAV: 2 -0.676910341626E+03 -0.77498E-03 -0.10029E-02 5312 0.177E-01 0.142E-01 DAV: 3 -0.676910262309E+03 0.79316E-04 -0.28393E-04 5184 0.362E-02 139 F= -.67691026E+03 E0= -.67691026E+03 d E =-.185292E-02 curvature: -0.84 expect dE=-0.554E-02 dE for cont linesearch -0.122E-04 trial: gam= 1.22568 g(F)= 0.633E-02 g(S)= 0.303E-03 ort =-0.465E-03 (trialstep = 0.167E+00) search vector abs. value= 0.277E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676911081995E+03 -0.74037E-03 -0.75368E-02 4352 0.492E-01 0.115E-01 DAV: 2 -0.676911219470E+03 -0.13748E-03 -0.17349E-03 5312 0.733E-02 0.664E-02 DAV: 3 -0.676911208677E+03 0.10794E-04 -0.37460E-05 3264 0.142E-02 140 F= -.67691121E+03 E0= -.67691121E+03 d E =-.946367E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000946 1 .order -0.000962 -0.001015 -0.000910 step: 0.6700(harm= 1.6147) dis= 0.00597 next Energy= -676.915155 (dE=-0.489E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676911948672E+03 -0.72920E-03 -0.69497E-01 4224 0.149E+00 0.322E-01 DAV: 2 -0.676913386069E+03 -0.14374E-02 -0.17111E-02 5216 0.227E-01 0.179E-01 DAV: 3 -0.676913280189E+03 0.10588E-03 -0.37393E-04 5472 0.411E-02 0.109E-01 DAV: 4 -0.676913258352E+03 0.21837E-04 -0.25650E-04 4928 0.338E-02 141 F= -.67691326E+03 E0= -.67691326E+03 d E =-.299604E-02 curvature: -2.11 expect dE=-0.176E-01 dE for cont linesearch -0.395E-03 ZBRENT: increasing intervall opt : 1.6749 next Energy= -676.912366 (dE=-0.210E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676908143030E+03 0.51372E-02 -0.28064E+00 4224 0.300E+00 0.650E-01 DAV: 2 -0.676914075012E+03 -0.59320E-02 -0.70336E-02 5184 0.460E-01 0.360E-01 DAV: 3 -0.676913635004E+03 0.44001E-03 -0.15085E-03 5472 0.830E-02 0.219E-01 DAV: 4 -0.676913541290E+03 0.93714E-04 -0.10766E-03 5248 0.689E-02 0.481E-02 DAV: 5 -0.676913540251E+03 0.10385E-05 -0.18642E-04 4448 0.305E-02 142 F= -.67691354E+03 E0= -.67691354E+03 d E =-.327794E-02 curvature: 4.78 expect dE= 0.167E+00 dE for cont linesearch 0.931E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.1671 next Energy= -676.913823 (dE=-0.356E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676912728272E+03 0.81302E-03 -0.71445E-01 4224 0.152E+00 0.318E-01 DAV: 2 -0.676914190719E+03 -0.14624E-02 -0.17593E-02 5184 0.231E-01 0.186E-01 DAV: 3 -0.676914065868E+03 0.12485E-03 -0.40363E-04 5472 0.424E-02 0.115E-01 DAV: 4 -0.676914033263E+03 0.32605E-04 -0.28677E-04 4960 0.352E-02 143 F= -.67691403E+03 E0= -.67691403E+03 d E =-.377095E-02 curvature: -2.90 expect dE=-0.506E-01 dE for cont linesearch -0.816E-04 trial: gam= 2.29914 g(F)= 0.174E-01 g(S)= 0.519E-04 ort = 0.882E-03 (trialstep = 0.606E-01) search vector abs. value= 0.168E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676914995202E+03 -0.92933E-03 -0.58941E-02 4224 0.429E-01 0.613E-02 DAV: 2 -0.676915115873E+03 -0.12067E-03 -0.13845E-03 5088 0.641E-02 0.413E-02 DAV: 3 -0.676915106430E+03 0.94430E-05 -0.23067E-05 2816 0.104E-02 144 F= -.67691511E+03 E0= -.67691511E+03 d E =-.107317E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001073 1 .order -0.001107 -0.001180 -0.001034 step: 0.2424(harm= 0.4914) dis= 0.00532 next Energy= -676.918817 (dE=-0.478E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676916837777E+03 -0.17219E-02 -0.53102E-01 4224 0.129E+00 0.185E-01 DAV: 2 -0.676917888640E+03 -0.10509E-02 -0.12426E-02 5088 0.193E-01 0.113E-01 DAV: 3 -0.676917821589E+03 0.67052E-04 -0.26012E-04 4992 0.328E-02 145 F= -.67691782E+03 E0= -.67691782E+03 d E =-.378833E-02 curvature: -1.41 expect dE=-0.131E-01 dE for cont linesearch -0.143E-02 ZBRENT: increasing intervall opt : 0.6060 next Energy= -676.921098 (dE=-0.706E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676917195885E+03 0.69275E-03 -0.21213E+00 4224 0.257E+00 0.375E-01 DAV: 2 -0.676921306047E+03 -0.41102E-02 -0.49151E-02 5056 0.385E-01 0.231E-01 DAV: 3 -0.676921043762E+03 0.26229E-03 -0.11185E-03 5568 0.672E-02 0.151E-01 DAV: 4 -0.676920949538E+03 0.94224E-04 -0.71390E-04 5184 0.553E-02 146 F= -.67692095E+03 E0= -.67692095E+03 d E =-.691628E-02 curvature: -3.23 expect dE=-0.316E-01 dE for cont linesearch -0.175E-03 ZBRENT: extrapolating opt : 0.7154 next Energy= -676.921115 (dE=-0.708E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676920954118E+03 0.89644E-04 -0.19353E-01 4288 0.776E-01 0.124E-01 DAV: 2 -0.676921333300E+03 -0.37918E-03 -0.47264E-03 5152 0.120E-01 0.709E-02 DAV: 3 -0.676921310543E+03 0.22757E-04 -0.98805E-05 3936 0.215E-02 147 F= -.67692131E+03 E0= -.67692131E+03 d E =-.727728E-02 curvature: -3.04 expect dE=-0.414E-01 dE for cont linesearch -0.943E-04 trial: gam= 0.81610 g(F)= 0.130E-01 g(S)= 0.563E-03 ort = 0.228E-02 (trialstep = 0.192E+00) search vector abs. value= 0.129E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676922855269E+03 -0.15220E-02 -0.49323E-01 4224 0.124E+00 0.309E-01 DAV: 2 -0.676923842653E+03 -0.98738E-03 -0.12463E-02 5280 0.195E-01 0.174E-01 DAV: 3 -0.676923750684E+03 0.91969E-04 -0.29470E-04 5280 0.373E-02 148 F= -.67692375E+03 E0= -.67692375E+03 d E =-.244014E-02 trial-energy change: -0.002440 1 .order -0.002436 -0.002964 -0.001908 step: 0.5378(harm= 0.5378) dis= 0.00994 next Energy= -676.925471 (dE=-0.416E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676922583527E+03 0.12591E-02 -0.16119E+00 4224 0.225E+00 0.557E-01 DAV: 2 -0.676925800733E+03 -0.32172E-02 -0.40688E-02 5280 0.352E-01 0.315E-01 DAV: 3 -0.676925495372E+03 0.30536E-03 -0.96924E-04 5536 0.673E-02 0.181E-01 DAV: 4 -0.676925446670E+03 0.48702E-04 -0.63322E-04 5216 0.519E-02 149 F= -.67692545E+03 E0= -.67692545E+03 d E =-.413613E-02 curvature: -2.24 expect dE=-0.270E-01 dE for cont linesearch -0.561E-04 trial: gam= 1.08037 g(F)= 0.114E-01 g(S)= 0.611E-03 ort =-0.180E-02 (trialstep = 0.212E+00) search vector abs. value= 0.159E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676926332963E+03 -0.83759E-03 -0.67517E-01 4288 0.143E+00 0.268E-01 DAV: 2 -0.676927678759E+03 -0.13458E-02 -0.17283E-02 5120 0.222E-01 0.120E-01 DAV: 3 -0.676927595153E+03 0.83606E-04 -0.32362E-04 5280 0.364E-02 150 F= -.67692760E+03 E0= -.67692760E+03 d E =-.214848E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002148 1 .order -0.001964 -0.002141 -0.001788 step: 0.8479(harm= 1.2868) dis= 0.01698 next Energy= -676.931945 (dE=-0.650E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676919310721E+03 0.83680E-02 -0.60148E+00 4224 0.426E+00 0.786E-01 DAV: 2 -0.676930831608E+03 -0.11521E-01 -0.14837E-01 5120 0.652E-01 0.362E-01 DAV: 3 -0.676930050829E+03 0.78078E-03 -0.29673E-03 5408 0.107E-01 0.218E-01 DAV: 4 -0.676929916602E+03 0.13423E-03 -0.19618E-03 5184 0.897E-02 0.689E-02 DAV: 5 -0.676929930209E+03 -0.13607E-04 -0.30129E-04 5152 0.377E-02 151 F= -.67692993E+03 E0= -.67692993E+03 d E =-.448354E-02 curvature: -8.43 expect dE=-0.232E+00 dE for cont linesearch -0.658E-04 trial: gam= 2.02538 g(F)= 0.268E-01 g(S)= 0.711E-03 ort =-0.111E-02 (trialstep = 0.799E-01) search vector abs. value= 0.674E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676931040042E+03 -0.11234E-02 -0.39401E-01 4224 0.109E+00 0.196E-01 DAV: 2 -0.676931879507E+03 -0.83946E-03 -0.99334E-03 4928 0.165E-01 0.917E-02 DAV: 3 -0.676931836861E+03 0.42646E-04 -0.16412E-04 4832 0.267E-02 152 F= -.67693184E+03 E0= -.67693184E+03 d E =-.190665E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001907 1 .order -0.001911 -0.002016 -0.001806 step: 0.3194(harm= 0.7674) dis= 0.01291 next Energy= -676.939618 (dE=-0.969E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676929715910E+03 0.21636E-02 -0.35204E+00 4224 0.325E+00 0.566E-01 DAV: 2 -0.676936682695E+03 -0.69668E-02 -0.84707E-02 4896 0.488E-01 0.280E-01 DAV: 3 -0.676936288485E+03 0.39421E-03 -0.15783E-03 5536 0.781E-02 0.175E-01 DAV: 4 -0.676936237068E+03 0.51418E-04 -0.13715E-03 5184 0.763E-02 0.500E-02 DAV: 5 -0.676936239872E+03 -0.28043E-05 -0.22506E-04 4864 0.305E-02 153 F= -.67693624E+03 E0= -.67693624E+03 d E =-.630966E-02 curvature: -5.90 expect dE=-0.901E-01 dE for cont linesearch -0.164E-02 ZBRENT: increasing intervall opt : 0.7985 next Energy= -676.938534 (dE=-0.860E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676911991502E+03 0.24246E-01 -0.14196E+01 4224 0.653E+00 0.113E+00 DAV: 2 -0.676940984540E+03 -0.28993E-01 -0.34621E-01 4928 0.984E-01 0.559E-01 DAV: 3 -0.676939307071E+03 0.16775E-02 -0.61711E-03 5504 0.156E-01 0.351E-01 DAV: 4 -0.676939040356E+03 0.26671E-03 -0.55721E-03 5184 0.152E-01 0.987E-02 DAV: 5 -0.676939055819E+03 -0.15463E-04 -0.92356E-04 5120 0.616E-02 154 F= -.67693906E+03 E0= -.67693906E+03 d E =-.912561E-02 curvature: -8.23 expect dE=-0.228E+00 dE for cont linesearch -0.125E-03 trial: gam= 0.94247 g(F)= 0.261E-01 g(S)= 0.152E-02 ort =-0.320E-02 (trialstep = 0.224E+00) search vector abs. value= 0.620E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676937764079E+03 0.12763E-02 -0.26661E+00 4224 0.276E+00 0.523E-01 DAV: 2 -0.676943555400E+03 -0.57913E-02 -0.67425E-02 4864 0.428E-01 0.246E-01 DAV: 3 -0.676943198690E+03 0.35671E-03 -0.11737E-03 5504 0.721E-02 0.146E-01 DAV: 4 -0.676943153190E+03 0.45500E-04 -0.86768E-04 5216 0.587E-02 155 F= -.67694315E+03 E0= -.67694315E+03 d E =-.409737E-02 trial-energy change: -0.004097 1 .order -0.003580 -0.005508 -0.001652 step: 0.2720(harm= 0.3194) dis= 0.01096 next Energy= -676.943337 (dE=-0.428E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676943373776E+03 -0.17509E-03 -0.12638E-01 4448 0.601E-01 0.124E-01 DAV: 2 -0.676943642924E+03 -0.26915E-03 -0.32404E-03 5056 0.944E-02 0.605E-02 DAV: 3 -0.676943624605E+03 0.18320E-04 -0.57838E-05 3488 0.182E-02 156 F= -.67694362E+03 E0= -.67694362E+03 d E =-.456879E-02 curvature: -3.04 expect dE=-0.388E-01 dE for cont linesearch -0.351E-03 ZBRENT: increasing intervall opt : 0.3688 next Energy= -676.944550 (dE=-0.549E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676943184898E+03 0.45803E-03 -0.49442E-01 4288 0.119E+00 0.226E-01 DAV: 2 -0.676944193821E+03 -0.10089E-02 -0.12036E-02 5056 0.182E-01 0.110E-01 DAV: 3 -0.676944125750E+03 0.68071E-04 -0.21814E-04 5280 0.305E-02 157 F= -.67694413E+03 E0= -.67694413E+03 d E =-.506993E-02 curvature: -8.00 expect dE=-0.130E+00 dE for cont linesearch -0.445E-04 trial: gam= 0.40080 g(F)= 0.159E-01 g(S)= 0.431E-03 ort = 0.186E-02 (trialstep = 0.253E+00) search vector abs. value= 0.117E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676946692274E+03 -0.24985E-02 -0.65877E-01 4224 0.144E+00 0.297E-01 DAV: 2 -0.676947802299E+03 -0.11100E-02 -0.15047E-02 5248 0.218E-01 0.142E-01 DAV: 3 -0.676947698970E+03 0.10333E-03 -0.43356E-04 5568 0.428E-02 0.821E-02 DAV: 4 -0.676947683333E+03 0.15637E-04 -0.21335E-04 4928 0.303E-02 158 F= -.67694768E+03 E0= -.67694768E+03 d E =-.355758E-02 trial-energy change: -0.003558 1 .order -0.003439 -0.004302 -0.002575 step: 0.6292(harm= 0.6292) dis= 0.01152 next Energy= -676.949483 (dE=-0.536E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676947738479E+03 -0.39509E-04 -0.14827E+00 4224 0.216E+00 0.451E-01 DAV: 2 -0.676950356823E+03 -0.26183E-02 -0.35116E-02 5248 0.333E-01 0.215E-01 DAV: 3 -0.676950106744E+03 0.25008E-03 -0.10003E-03 5536 0.653E-02 0.123E-01 DAV: 4 -0.676950058108E+03 0.48637E-04 -0.49532E-04 5184 0.455E-02 159 F= -.67695006E+03 E0= -.67695006E+03 d E =-.593236E-02 curvature: -2.17 expect dE=-0.249E-01 dE for cont linesearch -0.441E-05 trial: gam= 0.73415 g(F)= 0.111E-01 g(S)= 0.443E-03 ort = 0.488E-03 (trialstep = 0.328E+00) search vector abs. value= 0.755E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676951702289E+03 -0.15955E-02 -0.77238E-01 4224 0.153E+00 0.377E-01 DAV: 2 -0.676953032995E+03 -0.13307E-02 -0.18563E-02 5184 0.239E-01 0.154E-01 DAV: 3 -0.676952913807E+03 0.11919E-03 -0.60906E-04 5536 0.494E-02 0.877E-02 DAV: 4 -0.676952885319E+03 0.28488E-04 -0.23169E-04 4576 0.310E-02 160 F= -.67695289E+03 E0= -.67695289E+03 d E =-.282721E-02 trial-energy change: -0.002827 1 .order -0.002615 -0.003889 -0.001342 step: 0.5007(harm= 0.5007) dis= 0.00714 next Energy= -676.953027 (dE=-0.297E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676952975443E+03 -0.61635E-04 -0.21388E-01 4288 0.808E-01 0.203E-01 DAV: 2 -0.676953342209E+03 -0.36677E-03 -0.51973E-03 5184 0.127E-01 0.829E-02 DAV: 3 -0.676953307620E+03 0.34589E-04 -0.16688E-04 4800 0.265E-02 161 F= -.67695331E+03 E0= -.67695331E+03 d E =-.324951E-02 curvature: -1.59 expect dE=-0.104E-01 dE for cont linesearch -0.398E-05 trial: gam= 0.64477 g(F)= 0.635E-02 g(S)= 0.190E-03 ort = 0.434E-03 (trialstep = 0.362E+00) search vector abs. value= 0.385E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676954437081E+03 -0.10949E-02 -0.52412E-01 4224 0.119E+00 0.226E-01 DAV: 2 -0.676955402727E+03 -0.96565E-03 -0.11561E-02 5120 0.174E-01 0.117E-01 DAV: 3 -0.676955315991E+03 0.86736E-04 -0.24708E-04 5312 0.340E-02 162 F= -.67695532E+03 E0= -.67695532E+03 d E =-.200837E-02 trial-energy change: -0.002008 1 .order -0.002023 -0.002471 -0.001576 step: 1.0005(harm= 1.0005) dis= 0.01290 next Energy= -676.956718 (dE=-0.341E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676953934690E+03 0.14680E-02 -0.16180E+00 4224 0.209E+00 0.398E-01 DAV: 2 -0.676956863849E+03 -0.29292E-02 -0.35153E-02 5120 0.304E-01 0.209E-01 DAV: 3 -0.676956605154E+03 0.25869E-03 -0.74194E-04 5504 0.589E-02 0.121E-01 DAV: 4 -0.676956589012E+03 0.16142E-04 -0.53942E-04 5184 0.469E-02 163 F= -.67695659E+03 E0= -.67695659E+03 d E =-.328139E-02 curvature: -2.82 expect dE=-0.564E-01 dE for cont linesearch -0.949E-04 trial: gam= 3.04758 g(F)= 0.190E-01 g(S)= 0.963E-03 ort =-0.114E-02 (trialstep = 0.509E-01) search vector abs. value= 0.371E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676957385608E+03 -0.78045E-03 -0.78597E-02 4352 0.473E-01 0.826E-02 DAV: 2 -0.676957538704E+03 -0.15310E-03 -0.17539E-03 5024 0.694E-02 0.441E-02 DAV: 3 -0.676957531620E+03 0.70847E-05 -0.27749E-05 2848 0.128E-02 164 F= -.67695753E+03 E0= -.67695753E+03 d E =-.942607E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000943 1 .order -0.000888 -0.000840 -0.000935 step: 0.2036(harm= 0.2036) dis= 0.00665 next Energy= -676.960710 (dE=-0.412E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676958913085E+03 -0.13744E-02 -0.69459E-01 4224 0.141E+00 0.223E-01 DAV: 2 -0.676960197300E+03 -0.12842E-02 -0.14602E-02 4960 0.201E-01 0.126E-01 DAV: 3 -0.676960119082E+03 0.78218E-04 -0.25992E-04 5376 0.334E-02 165 F= -.67696012E+03 E0= -.67696012E+03 d E =-.353007E-02 curvature: -3.55 expect dE=-0.612E-01 dE for cont linesearch -0.237E-02 ZBRENT: increasing intervall opt : 0.5091 next Energy= -676.964122 (dE=-0.753E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676959538108E+03 0.65919E-03 -0.27708E+00 4224 0.281E+00 0.448E-01 DAV: 2 -0.676964557171E+03 -0.50191E-02 -0.57274E-02 4960 0.399E-01 0.255E-01 DAV: 3 -0.676964256326E+03 0.30085E-03 -0.10301E-03 5568 0.667E-02 0.155E-01 DAV: 4 -0.676964275969E+03 -0.19643E-04 -0.10073E-03 5184 0.654E-02 0.379E-02 DAV: 5 -0.676964279408E+03 -0.34393E-05 -0.17557E-04 4384 0.283E-02 166 F= -.67696428E+03 E0= -.67696428E+03 d E =-.769040E-02 curvature: -5.99 expect dE=-0.123E+00 dE for cont linesearch -0.196E-02 ZBRENT: increasing intervall opt : 1.1201 next Energy= -676.968108 (dE=-0.115E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676948659087E+03 0.15617E-01 -0.11200E+01 4224 0.566E+00 0.883E-01 DAV: 2 -0.676969682126E+03 -0.21023E-01 -0.23651E-01 4768 0.808E-01 0.502E-01 DAV: 3 -0.676968366615E+03 0.13155E-02 -0.40085E-03 5536 0.133E-01 0.311E-01 DAV: 4 -0.676968354270E+03 0.12345E-04 -0.41078E-03 5184 0.131E-01 0.736E-02 DAV: 5 -0.676968370509E+03 -0.16239E-04 -0.76282E-04 5184 0.578E-02 167 F= -.67696837E+03 E0= -.67696837E+03 d E =-.117815E-01 curvature: -11.72 expect dE=-0.536E+00 dE for cont linesearch -0.122E-03 trial: gam= 1.72941 g(F)= 0.451E-01 g(S)= 0.601E-03 ort = 0.196E-02 (trialstep = 0.845E-01) search vector abs. value= 0.116E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676970961794E+03 -0.26075E-02 -0.61587E-01 4288 0.135E+00 0.233E-01 DAV: 2 -0.676972188537E+03 -0.12267E-02 -0.13858E-02 5120 0.198E-01 0.123E-01 DAV: 3 -0.676972125618E+03 0.62919E-04 -0.25751E-04 5120 0.339E-02 168 F= -.67697213E+03 E0= -.67697213E+03 d E =-.375511E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003755 1 .order -0.003738 -0.004152 -0.003324 step: 0.3380(harm= 0.4240) dis= 0.02109 next Energy= -676.978785 (dE=-0.104E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676969154629E+03 0.30339E-02 -0.55110E+00 4224 0.404E+00 0.688E-01 DAV: 2 -0.676979359877E+03 -0.10205E-01 -0.11751E-01 5120 0.584E-01 0.375E-01 DAV: 3 -0.676978719191E+03 0.64069E-03 -0.22991E-03 5408 0.100E-01 0.228E-01 DAV: 4 -0.676978710040E+03 0.91504E-05 -0.17640E-03 5184 0.830E-02 0.555E-02 DAV: 5 -0.676978713418E+03 -0.33772E-05 -0.30424E-04 5088 0.405E-02 169 F= -.67697871E+03 E0= -.67697871E+03 d E =-.103429E-01 curvature: -4.69 expect dE=-0.569E-01 dE for cont linesearch -0.609E-03 ZBRENT: extrapolating opt : 0.4532 next Energy= -676.979421 (dE=-0.110E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676977251475E+03 0.14586E-02 -0.11420E+00 4224 0.184E+00 0.316E-01 DAV: 2 -0.676979481487E+03 -0.22300E-02 -0.25268E-02 5184 0.269E-01 0.167E-01 DAV: 3 -0.676979348366E+03 0.13312E-03 -0.47109E-04 5344 0.458E-02 0.101E-01 DAV: 4 -0.676979347868E+03 0.49834E-06 -0.35658E-04 5184 0.372E-02 170 F= -.67697935E+03 E0= -.67697935E+03 d E =-.109774E-01 curvature: -5.44 expect dE=-0.115E+00 dE for cont linesearch -0.659E-04 trial: gam= 0.61659 g(F)= 0.207E-01 g(S)= 0.417E-03 ort =-0.375E-02 (trialstep = 0.158E+00) search vector abs. value= 0.458E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676980243971E+03 -0.89560E-03 -0.10509E+00 4224 0.171E+00 0.319E-01 DAV: 2 -0.676982304737E+03 -0.20608E-02 -0.23618E-02 5152 0.252E-01 0.184E-01 DAV: 3 -0.676982169145E+03 0.13559E-03 -0.44281E-04 5536 0.445E-02 0.111E-01 DAV: 4 -0.676982176476E+03 -0.73319E-05 -0.42429E-04 5184 0.388E-02 171 F= -.67698218E+03 E0= -.67698218E+03 d E =-.282861E-02 trial-energy change: -0.002829 1 .order -0.002419 -0.002968 -0.001870 step: 0.2231(harm= 0.4279) dis= 0.00880 next Energy= -676.982588 (dE=-0.324E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676982712045E+03 -0.54290E-03 -0.17834E-01 4224 0.704E-01 0.138E-01 DAV: 2 -0.676983072277E+03 -0.36023E-03 -0.41500E-03 5152 0.105E-01 0.787E-02 DAV: 3 -0.676983050258E+03 0.22019E-04 -0.69869E-05 3776 0.191E-02 172 F= -.67698305E+03 E0= -.67698305E+03 d E =-.370239E-02 curvature: -2.21 expect dE=-0.248E-01 dE for cont linesearch -0.794E-03 ZBRENT: increasing intervall opt : 0.3529 next Energy= -676.984844 (dE=-0.550E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676983110759E+03 -0.38482E-04 -0.69686E-01 4224 0.139E+00 0.262E-01 DAV: 2 -0.676984408490E+03 -0.12977E-02 -0.15126E-02 5152 0.203E-01 0.151E-01 DAV: 3 -0.676984325875E+03 0.82615E-04 -0.30249E-04 5536 0.359E-02 173 F= -.67698433E+03 E0= -.67698433E+03 d E =-.497801E-02 curvature: -5.00 expect dE=-0.477E-01 dE for cont linesearch -0.578E-03 ZBRENT: increasing intervall opt : 0.6125 next Energy= -676.984776 (dE=-0.543E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676980115189E+03 0.42933E-02 -0.27935E+00 4224 0.279E+00 0.528E-01 DAV: 2 -0.676985284148E+03 -0.51690E-02 -0.60103E-02 5088 0.405E-01 0.302E-01 DAV: 3 -0.676984948216E+03 0.33593E-03 -0.12257E-03 5568 0.729E-02 0.175E-01 DAV: 4 -0.676984967287E+03 -0.19070E-04 -0.10291E-03 5184 0.617E-02 0.437E-02 DAV: 5 -0.676984967709E+03 -0.42176E-06 -0.15818E-04 4512 0.273E-02 174 F= -.67698497E+03 E0= -.67698497E+03 d E =-.561984E-02 curvature: -3.89 expect dE=-0.653E-01 dE for cont linesearch -0.705E-04 trial: gam= 0.80157 g(F)= 0.161E-01 g(S)= 0.675E-03 ort =-0.288E-02 (trialstep = 0.249E+00) search vector abs. value= 0.306E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676984930956E+03 0.36331E-04 -0.17301E+00 4224 0.212E+00 0.344E-01 DAV: 2 -0.676988175022E+03 -0.32441E-02 -0.38601E-02 4896 0.310E-01 0.180E-01 DAV: 3 -0.676987957112E+03 0.21791E-03 -0.64996E-04 5536 0.521E-02 0.109E-01 DAV: 4 -0.676987941030E+03 0.16082E-04 -0.62450E-04 5184 0.482E-02 175 F= -.67698794E+03 E0= -.67698794E+03 d E =-.297332E-02 trial-energy change: -0.002973 1 .order -0.002601 -0.003601 -0.001600 step: 0.4482(harm= 0.4482) dis= 0.01581 next Energy= -676.988208 (dE=-0.324E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676987400680E+03 0.55643E-03 -0.11096E+00 4224 0.170E+00 0.284E-01 DAV: 2 -0.676989461274E+03 -0.20606E-02 -0.24918E-02 4992 0.250E-01 0.149E-01 DAV: 3 -0.676989327784E+03 0.13349E-03 -0.43249E-04 5504 0.427E-02 0.894E-02 DAV: 4 -0.676989324434E+03 0.33500E-05 -0.42300E-04 5184 0.403E-02 176 F= -.67698932E+03 E0= -.67698932E+03 d E =-.435673E-02 curvature: -4.75 expect dE=-0.672E-01 dE for cont linesearch -0.904E-04 trial: gam= 0.39367 g(F)= 0.136E-01 g(S)= 0.605E-03 ort = 0.242E-02 (trialstep = 0.289E+00) search vector abs. value= 0.635E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676992011946E+03 -0.26842E-02 -0.45838E-01 4224 0.125E+00 0.450E-01 DAV: 2 -0.676992744493E+03 -0.73255E-03 -0.12575E-02 5376 0.201E-01 0.220E-01 DAV: 3 -0.676992607088E+03 0.13741E-03 -0.52803E-04 5376 0.511E-02 0.107E-01 DAV: 4 -0.676992601993E+03 0.50945E-05 -0.19004E-04 4320 0.280E-02 177 F= -.67699260E+03 E0= -.67699260E+03 d E =-.327756E-02 trial-energy change: -0.003278 1 .order -0.003081 -0.004367 -0.001795 step: 0.4906(harm= 0.4906) dis= 0.00765 next Energy= -676.993032 (dE=-0.371E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676993021813E+03 -0.41473E-03 -0.22366E-01 4352 0.874E-01 0.308E-01 DAV: 2 -0.676993392074E+03 -0.37026E-03 -0.61742E-03 5376 0.140E-01 0.162E-01 DAV: 3 -0.676993322769E+03 0.69305E-04 -0.22483E-04 4640 0.337E-02 178 F= -.67699332E+03 E0= -.67699332E+03 d E =-.399833E-02 curvature: -1.03 expect dE=-0.760E-02 dE for cont linesearch -0.321E-05 trial: gam= 0.68838 g(F)= 0.698E-02 g(S)= 0.391E-03 ort = 0.445E-03 (trialstep = 0.329E+00) search vector abs. value= 0.381E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676994909583E+03 -0.15175E-02 -0.41500E-01 4224 0.113E+00 0.247E-01 DAV: 2 -0.676995493286E+03 -0.58370E-03 -0.10140E-02 5216 0.173E-01 0.137E-01 DAV: 3 -0.676995407042E+03 0.86244E-04 -0.27619E-04 5088 0.352E-02 179 F= -.67699541E+03 E0= -.67699541E+03 d E =-.208427E-02 trial-energy change: -0.002084 1 .order -0.002075 -0.002529 -0.001621 step: 0.9174(harm= 0.9174) dis= 0.01007 next Energy= -676.996846 (dE=-0.352E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676995183437E+03 0.30985E-03 -0.13227E+00 4224 0.202E+00 0.436E-01 DAV: 2 -0.676996957266E+03 -0.17738E-02 -0.32030E-02 5184 0.310E-01 0.244E-01 DAV: 3 -0.676996664620E+03 0.29265E-03 -0.92589E-04 5536 0.645E-02 0.141E-01 DAV: 4 -0.676996596772E+03 0.67847E-04 -0.58141E-04 5184 0.498E-02 180 F= -.67699660E+03 E0= -.67699660E+03 d E =-.327400E-02 curvature: -2.27 expect dE=-0.395E-01 dE for cont linesearch -0.135E-03 ZBRENT: interpolating opt : 0.7798 next Energy= -676.996700 (dE=-0.338E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676996515960E+03 0.14866E-03 -0.72524E-02 4480 0.475E-01 0.946E-02 DAV: 2 -0.676996617274E+03 -0.10131E-03 -0.17823E-03 5120 0.724E-02 0.537E-02 DAV: 3 -0.676996595060E+03 0.22213E-04 -0.41435E-05 3072 0.147E-02 181 F= -.67699660E+03 E0= -.67699660E+03 d E =-.327229E-02 curvature: -1.74 expect dE=-0.230E-01 dE for cont linesearch -0.531E-05 trial: gam= 1.62749 g(F)= 0.130E-01 g(S)= 0.189E-03 ort = 0.341E-03 (trialstep = 0.139E+00) search vector abs. value= 0.115E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676997949778E+03 -0.13325E-02 -0.24883E-01 4224 0.855E-01 0.182E-01 DAV: 2 -0.676998432916E+03 -0.48314E-03 -0.63096E-03 5088 0.131E-01 0.913E-02 DAV: 3 -0.676998382139E+03 0.50777E-04 -0.10990E-04 4224 0.236E-02 182 F= -.67699838E+03 E0= -.67699838E+03 d E =-.178708E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001787 1 .order -0.001791 -0.001909 -0.001673 step: 0.5546(harm= 1.1211) dis= 0.01170 next Energy= -677.004312 (dE=-0.772E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676998292391E+03 0.14052E-03 -0.21963E+00 4224 0.254E+00 0.545E-01 DAV: 2 -0.677002167871E+03 -0.38755E-02 -0.52879E-02 5120 0.382E-01 0.272E-01 DAV: 3 -0.677001755216E+03 0.41265E-03 -0.11021E-03 5568 0.709E-02 0.161E-01 DAV: 4 -0.677001673667E+03 0.81549E-04 -0.89686E-04 5184 0.615E-02 183 F= -.67700167E+03 E0= -.67700167E+03 d E =-.507861E-02 curvature: -3.13 expect dE=-0.224E-01 dE for cont linesearch -0.121E-03 ZBRENT: extrapolating opt : 0.6427 next Energy= -677.001766 (dE=-0.517E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677001821729E+03 -0.66514E-04 -0.10116E-01 4416 0.543E-01 0.130E-01 DAV: 2 -0.677002006115E+03 -0.18439E-03 -0.26436E-03 5152 0.855E-02 0.646E-02 DAV: 3 -0.677001988201E+03 0.17914E-04 -0.51151E-05 3392 0.172E-02 184 F= -.67700199E+03 E0= -.67700199E+03 d E =-.539314E-02 curvature: -2.41 expect dE=-0.197E-01 dE for cont linesearch -0.215E-03 ZBRENT: increasing intervall opt : 0.8188 next Energy= -677.002747 (dE=-0.615E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677001605029E+03 0.40109E-03 -0.39215E-01 4224 0.107E+00 0.233E-01 DAV: 2 -0.677002293169E+03 -0.68814E-03 -0.94510E-03 5152 0.161E-01 0.115E-01 DAV: 3 -0.677002221942E+03 0.71227E-04 -0.19789E-04 5120 0.300E-02 185 F= -.67700222E+03 E0= -.67700222E+03 d E =-.562688E-02 curvature: -8.50 expect dE=-0.112E+00 dE for cont linesearch -0.124E-05 trial: gam= 1.09875 g(F)= 0.121E-01 g(S)= 0.103E-02 ort =-0.130E-03 (trialstep = 0.208E+00) search vector abs. value= 0.152E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677003585594E+03 -0.12924E-02 -0.58519E-01 4224 0.132E+00 0.295E-01 DAV: 2 -0.677004587907E+03 -0.10023E-02 -0.14095E-02 5184 0.197E-01 0.146E-01 DAV: 3 -0.677004457963E+03 0.12994E-03 -0.31234E-04 5312 0.391E-02 0.886E-02 DAV: 4 -0.677004425488E+03 0.32475E-04 -0.24202E-04 5184 0.341E-02 186 F= -.67700443E+03 E0= -.67700443E+03 d E =-.220355E-02 trial-energy change: -0.002204 1 .order -0.002133 -0.002705 -0.001561 step: 0.4927(harm= 0.4927) dis= 0.01057 next Energy= -677.005421 (dE=-0.320E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677004258949E+03 0.19901E-03 -0.11100E+00 4224 0.181E+00 0.402E-01 DAV: 2 -0.677006312482E+03 -0.20535E-02 -0.27780E-02 5248 0.275E-01 0.196E-01 DAV: 3 -0.677006052905E+03 0.25958E-03 -0.57622E-04 5472 0.540E-02 0.119E-01 DAV: 4 -0.677005985520E+03 0.67385E-04 -0.46551E-04 5184 0.468E-02 187 F= -.67700599E+03 E0= -.67700599E+03 d E =-.376358E-02 curvature: -2.88 expect dE=-0.289E-01 dE for cont linesearch -0.240E-04 trial: gam= 0.49238 g(F)= 0.947E-02 g(S)= 0.561E-03 ort = 0.113E-02 (trialstep = 0.265E+00) search vector abs. value= 0.480E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677008020949E+03 -0.19680E-02 -0.31203E-01 4224 0.991E-01 0.243E-01 DAV: 2 -0.677008566491E+03 -0.54554E-03 -0.79236E-03 5184 0.155E-01 0.133E-01 DAV: 3 -0.677008494669E+03 0.71822E-04 -0.26134E-04 4896 0.347E-02 188 F= -.67700849E+03 E0= -.67700849E+03 d E =-.250915E-02 trial-energy change: -0.002509 1 .order -0.002444 -0.002808 -0.002081 step: 1.0243(harm= 1.0243) dis= 0.01296 next Energy= -677.011408 (dE=-0.542E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677006823972E+03 0.17425E-02 -0.25261E+00 4224 0.282E+00 0.699E-01 DAV: 2 -0.677011022911E+03 -0.41989E-02 -0.62062E-02 5184 0.438E-01 0.397E-01 DAV: 3 -0.677010441300E+03 0.58161E-03 -0.22481E-03 5536 0.100E-01 0.233E-01 DAV: 4 -0.677010288824E+03 0.15248E-03 -0.11560E-03 5248 0.706E-02 0.684E-02 DAV: 5 -0.677010275912E+03 0.12912E-04 -0.17055E-04 4320 0.358E-02 189 F= -.67701028E+03 E0= -.67701028E+03 d E =-.429039E-02 curvature: -2.32 expect dE=-0.442E-01 dE for cont linesearch -0.388E-03 ZBRENT: interpolating opt : 0.8230 next Energy= -677.010561 (dE=-0.458E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677010351041E+03 -0.62217E-04 -0.17872E-01 4224 0.751E-01 0.176E-01 DAV: 2 -0.677010632416E+03 -0.28137E-03 -0.43048E-03 5152 0.117E-01 0.107E-01 DAV: 3 -0.677010586601E+03 0.45815E-04 -0.17055E-04 4448 0.278E-02 190 F= -.67701059E+03 E0= -.67701059E+03 d E =-.460108E-02 curvature: -1.71 expect dE=-0.198E-01 dE for cont linesearch -0.382E-05 trial: gam= 1.40202 g(F)= 0.106E-01 g(S)= 0.103E-02 ort =-0.328E-03 (trialstep = 0.172E+00) search vector abs. value= 0.105E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677011626567E+03 -0.99415E-03 -0.36368E-01 4224 0.104E+00 0.196E-01 DAV: 2 -0.677012278865E+03 -0.65230E-03 -0.89200E-03 5056 0.156E-01 0.878E-02 DAV: 3 -0.677012201560E+03 0.77305E-04 -0.17619E-04 5088 0.279E-02 191 F= -.67701220E+03 E0= -.67701220E+03 d E =-.161496E-02 trial-energy change: -0.001615 1 .order -0.001634 -0.001916 -0.001352 step: 0.5854(harm= 0.5854) dis= 0.01179 next Energy= -677.013843 (dE=-0.326E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677010709813E+03 0.15691E-02 -0.20546E+00 4224 0.247E+00 0.482E-01 DAV: 2 -0.677013893971E+03 -0.31842E-02 -0.47530E-02 5024 0.365E-01 0.225E-01 DAV: 3 -0.677013479633E+03 0.41434E-03 -0.11984E-03 5536 0.712E-02 0.129E-01 DAV: 4 -0.677013397800E+03 0.81833E-04 -0.71015E-04 5184 0.539E-02 192 F= -.67701340E+03 E0= -.67701340E+03 d E =-.281120E-02 curvature: -2.76 expect dE=-0.308E-01 dE for cont linesearch -0.240E-03 ZBRENT: interpolating opt : 0.4707 next Energy= -677.013571 (dE=-0.298E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677013222503E+03 0.25713E-03 -0.15870E-01 4256 0.687E-01 0.125E-01 DAV: 2 -0.677013495337E+03 -0.27283E-03 -0.37439E-03 4992 0.102E-01 0.630E-02 DAV: 3 -0.677013458693E+03 0.36644E-04 -0.76229E-05 3648 0.190E-02 193 F= -.67701346E+03 E0= -.67701346E+03 d E =-.287209E-02 curvature: -1.99 expect dE=-0.158E-01 dE for cont linesearch -0.716E-05 trial: gam= 0.44503 g(F)= 0.769E-02 g(S)= 0.259E-03 ort = 0.614E-03 (trialstep = 0.232E+00) search vector abs. value= 0.293E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677014729241E+03 -0.12339E-02 -0.19374E-01 4224 0.772E-01 0.211E-01 DAV: 2 -0.677015084955E+03 -0.35571E-03 -0.52532E-03 5280 0.124E-01 0.126E-01 DAV: 3 -0.677015031776E+03 0.53179E-04 -0.15563E-04 4224 0.278E-02 194 F= -.67701503E+03 E0= -.67701503E+03 d E =-.157308E-02 trial-energy change: -0.001573 1 .order -0.001598 -0.001906 -0.001289 step: 0.7170(harm= 0.7170) dis= 0.00733 next Energy= -677.016405 (dE=-0.295E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677014994463E+03 0.90492E-04 -0.82712E-01 4224 0.159E+00 0.447E-01 DAV: 2 -0.677016345728E+03 -0.13513E-02 -0.21153E-02 5312 0.250E-01 0.265E-01 DAV: 3 -0.677016139797E+03 0.20593E-03 -0.74547E-04 5344 0.586E-02 0.135E-01 DAV: 4 -0.677016123089E+03 0.16708E-04 -0.34141E-04 5216 0.368E-02 195 F= -.67701612E+03 E0= -.67701612E+03 d E =-.266440E-02 curvature: -1.28 expect dE=-0.106E-01 dE for cont linesearch -0.753E-04 ZBRENT: interpolating opt : 0.6243 next Energy= -677.016184 (dE=-0.273E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677016110949E+03 0.28848E-04 -0.30191E-02 4608 0.305E-01 0.802E-02 DAV: 2 -0.677016157905E+03 -0.46956E-04 -0.75373E-04 5248 0.476E-02 196 F= -.67701616E+03 E0= -.67701616E+03 d E =-.269921E-02 curvature: -1.03 expect dE=-0.628E-02 dE for cont linesearch -0.470E-05 trial: gam= 0.83592 g(F)= 0.552E-02 g(S)= 0.563E-03 ort = 0.365E-03 (trialstep = 0.310E+00) search vector abs. value= 0.272E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677017062732E+03 -0.95178E-03 -0.26306E-01 4224 0.936E-01 0.311E-01 DAV: 2 -0.677017635157E+03 -0.57242E-03 -0.73289E-03 5184 0.146E-01 0.973E-02 DAV: 3 -0.677017568747E+03 0.66410E-04 -0.18101E-04 4160 0.285E-02 197 F= -.67701757E+03 E0= -.67701757E+03 d E =-.141084E-02 trial-energy change: -0.001411 1 .order -0.001462 -0.001982 -0.000942 step: 0.5913(harm= 0.5913) dis= 0.00542 next Energy= -677.018046 (dE=-0.189E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677017556731E+03 0.78426E-04 -0.20991E-01 4224 0.836E-01 0.284E-01 DAV: 2 -0.677017952523E+03 -0.39579E-03 -0.54175E-03 5216 0.127E-01 0.104E-01 DAV: 3 -0.677017899564E+03 0.52959E-04 -0.16859E-04 4128 0.271E-02 198 F= -.67701790E+03 E0= -.67701790E+03 d E =-.174166E-02 curvature: -1.26 expect dE=-0.612E-02 dE for cont linesearch -0.140E-05 trial: gam= 0.87629 g(F)= 0.483E-02 g(S)= 0.413E-04 ort =-0.174E-03 (trialstep = 0.367E+00) search vector abs. value= 0.254E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677018607655E+03 -0.65513E-03 -0.31012E-01 4224 0.989E-01 0.199E-01 DAV: 2 -0.677019140514E+03 -0.53286E-03 -0.77111E-03 5184 0.157E-01 0.127E-01 DAV: 3 -0.677019086693E+03 0.53821E-04 -0.31473E-04 5312 0.358E-02 199 F= -.67701909E+03 E0= -.67701909E+03 d E =-.118713E-02 trial-energy change: -0.001187 1 .order -0.001192 -0.001728 -0.000656 step: 0.5906(harm= 0.5906) dis= 0.00498 next Energy= -677.019292 (dE=-0.139E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677019124331E+03 0.16183E-04 -0.11427E-01 4288 0.600E-01 0.140E-01 DAV: 2 -0.677019279884E+03 -0.15555E-03 -0.26896E-03 5248 0.963E-02 0.911E-02 DAV: 3 -0.677019258876E+03 0.21009E-04 -0.13863E-04 3680 0.255E-02 200 F= -.67701926E+03 E0= -.67701926E+03 d E =-.135931E-02 curvature: -1.59 expect dE=-0.526E-02 dE for cont linesearch -0.176E-06 trial: gam= 0.55016 g(F)= 0.320E-02 g(S)= 0.101E-03 ort = 0.531E-04 (trialstep = 0.411E+00) search vector abs. value= 0.111E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677019847770E+03 -0.56789E-03 -0.21488E-01 4224 0.800E-01 0.185E-01 DAV: 2 -0.677020291442E+03 -0.44367E-03 -0.53782E-03 5152 0.123E-01 0.984E-02 DAV: 3 -0.677020254071E+03 0.37371E-04 -0.13721E-04 4960 0.247E-02 201 F= -.67702025E+03 E0= -.67702025E+03 d E =-.995196E-03 trial-energy change: -0.000995 1 .order -0.000991 -0.001371 -0.000611 step: 0.7418(harm= 0.7418) dis= 0.00469 next Energy= -677.020495 (dE=-0.124E-02) reached required accuracy - stopping structural energy minimisation