running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.600310195941E+04 0.60031E+04 -0.27457E+05 1408 0.163E+03 DAV: 2 0.241729490931E+03 -0.57614E+04 -0.55934E+04 1920 0.358E+02 DAV: 3 -0.722666005637E+03 -0.96440E+03 -0.96097E+03 1728 0.148E+02 DAV: 4 -0.748845851484E+03 -0.26180E+02 -0.26092E+02 1856 0.277E+01 DAV: 5 -0.749957112450E+03 -0.11113E+01 -0.11107E+01 2336 0.409E+00 0.125E+02 DAV: 6 -0.669740359276E+03 0.80217E+02 -0.36234E+02 1728 0.295E+01 0.746E+01 DAV: 7 -0.668946019062E+03 0.79434E+00 -0.21372E+01 1824 0.786E+00 0.128E+01 DAV: 8 -0.668668017794E+03 0.27800E+00 -0.12066E+00 1920 0.228E+00 0.395E+00 DAV: 9 -0.668568411656E+03 0.99606E-01 -0.28231E-01 1696 0.122E+00 0.121E+00 DAV: 10 -0.668533297155E+03 0.35115E-01 -0.79037E-02 1824 0.751E-01 0.572E-01 DAV: 11 -0.668518081091E+03 0.15216E-01 -0.26724E-02 1760 0.436E-01 0.305E-01 DAV: 12 -0.668508546857E+03 0.95342E-02 -0.10900E-02 1824 0.315E-01 0.154E-01 DAV: 13 -0.668506758270E+03 0.17886E-02 -0.64392E-03 1792 0.244E-01 0.107E-01 DAV: 14 -0.668508680247E+03 -0.19220E-02 -0.50195E-03 1664 0.237E-01 0.548E-02 DAV: 15 -0.668510992318E+03 -0.23121E-02 -0.34556E-03 1760 0.113E-01 0.702E-02 DAV: 16 -0.668511632970E+03 -0.64065E-03 -0.24467E-04 1856 0.275E-02 0.532E-02 DAV: 17 -0.668513118704E+03 -0.14857E-02 -0.16679E-04 1600 0.219E-02 0.237E-02 DAV: 18 -0.668514344373E+03 -0.12257E-02 -0.10413E-04 1664 0.190E-02 0.181E-02 DAV: 19 -0.668515092004E+03 -0.74763E-03 -0.61107E-05 1536 0.145E-02 0.137E-02 DAV: 20 -0.668515897639E+03 -0.80564E-03 -0.39115E-05 1504 0.105E-02 0.688E-03 DAV: 21 -0.668516309167E+03 -0.41153E-03 -0.14554E-05 1344 0.607E-03 0.517E-03 DAV: 22 -0.668516665814E+03 -0.35665E-03 -0.15565E-05 1376 0.664E-03 0.338E-03 DAV: 23 -0.668516799295E+03 -0.13348E-03 -0.26930E-06 1184 0.337E-03 0.210E-03 DAV: 24 -0.668516892511E+03 -0.93216E-04 -0.25371E-06 1120 0.247E-03 0.122E-03 DAV: 25 -0.668516930435E+03 -0.37924E-04 -0.40976E-07 1184 0.149E-03 0.809E-04 DAV: 26 -0.668516949289E+03 -0.18855E-04 0.20194E-07 1152 0.102E-03 0.666E-04 DAV: 27 -0.668516958463E+03 -0.91733E-05 0.50204E-07 1184 0.695E-04 1 F= -.67760220E+03 E0= -.67760220E+03 d E =-.677602E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.364E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.364E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668516494446E+03 0.45484E-03 -0.77232E-01 1536 0.164E+00 0.485E-01 DAV: 2 -0.668517990035E+03 -0.14956E-02 -0.20404E-02 1760 0.254E-01 0.195E-01 DAV: 3 -0.668517748893E+03 0.24114E-03 -0.70528E-04 1664 0.554E-02 0.104E-01 DAV: 4 -0.668517684541E+03 0.64352E-04 -0.46315E-04 1696 0.439E-02 0.324E-02 DAV: 5 -0.668517677868E+03 0.66732E-05 -0.84226E-05 1760 0.207E-02 2 F= -.67760273E+03 E0= -.67760273E+03 d E =-.536028E-03 trial-energy change: -0.000536 1 .order -0.000551 -0.003636 0.002535 step: 0.5892(harm= 0.5892) dis= 0.00151 next Energy= -677.603266 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668517940802E+03 -0.25626E-03 -0.13040E-01 1536 0.675E-01 0.194E-01 DAV: 2 -0.668518180463E+03 -0.23966E-03 -0.33706E-03 1728 0.104E-01 0.807E-02 DAV: 3 -0.668518141652E+03 0.38812E-04 -0.12506E-04 1696 0.228E-02 0.434E-02 DAV: 4 -0.668518134749E+03 0.69032E-05 -0.77329E-05 1632 0.176E-02 3 F= -.67760326E+03 E0= -.67760326E+03 d E =-.106852E-02 curvature: -0.29 expect dE=-0.102E-02 dE for cont linesearch -0.986E-06 trial: gam= 0.91981 g(F)= 0.345E-02 g(S)= 0.000E+00 ort = 0.110E-03 (trialstep = 0.496E+00) search vector abs. value= 0.673E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668518571878E+03 -0.43023E-03 -0.26622E-01 1536 0.946E-01 0.231E-01 DAV: 2 -0.668519056615E+03 -0.48474E-03 -0.64237E-03 1728 0.139E-01 0.843E-02 DAV: 3 -0.668519002351E+03 0.54264E-04 -0.21918E-04 1728 0.289E-02 0.433E-02 DAV: 4 -0.668518986971E+03 0.15381E-04 -0.11301E-04 1632 0.207E-02 0.171E-02 DAV: 5 -0.668518985183E+03 0.17873E-05 -0.13377E-05 1408 0.951E-03 4 F= -.67760424E+03 E0= -.67760424E+03 d E =-.974446E-03 trial-energy change: -0.000974 1 .order -0.001020 -0.001762 -0.000277 step: 0.6151(harm= 0.5880) dis= 0.00170 next Energy= -677.604271 (dE=-0.101E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668518952417E+03 0.34553E-04 -0.15472E-02 1600 0.228E-01 0.585E-02 DAV: 2 -0.668518982398E+03 -0.29981E-04 -0.39075E-04 1728 0.340E-02 0.209E-02 DAV: 3 -0.668518978761E+03 0.36372E-05 -0.10269E-05 1280 0.730E-03 5 F= -.67760426E+03 E0= -.67760426E+03 d E =-.997697E-03 curvature: -0.51 expect dE=-0.131E-02 dE for cont linesearch -0.927E-06 trial: gam= 0.74801 g(F)= 0.257E-02 g(S)= 0.000E+00 ort =-0.111E-03 (trialstep = 0.519E+00) search vector abs. value= 0.617E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668518996230E+03 -0.13832E-04 -0.23314E-01 1536 0.885E-01 0.209E-01 DAV: 2 -0.668519476437E+03 -0.48021E-03 -0.57566E-03 1600 0.133E-01 0.912E-02 DAV: 3 -0.668519430438E+03 0.46000E-04 -0.19519E-04 1760 0.291E-02 0.470E-02 DAV: 4 -0.668519420781E+03 0.96568E-05 -0.74371E-05 1664 0.181E-02 6 F= -.67760490E+03 E0= -.67760490E+03 d E =-.643497E-03 trial-energy change: -0.000643 1 .order -0.000610 -0.001290 0.000070 step: 0.4926(harm= 0.4926) dis= 0.00160 next Energy= -677.604873 (dE=-0.612E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668519427623E+03 0.28143E-05 -0.61829E-04 1632 0.463E-02 0.961E-03 DAV: 2 -0.668519429292E+03 -0.16685E-05 -0.16025E-05 1344 0.751E-03 7 F= -.67760490E+03 E0= -.67760490E+03 d E =-.641658E-03 curvature: -0.61 expect dE=-0.126E-02 dE for cont linesearch -0.186E-05 trial: gam= 0.69529 g(F)= 0.206E-02 g(S)= 0.000E+00 ort = 0.137E-03 (trialstep = 0.514E+00) search vector abs. value= 0.523E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668519688555E+03 -0.26093E-03 -0.23300E-01 1536 0.885E-01 0.170E-01 DAV: 2 -0.668520139783E+03 -0.45123E-03 -0.52939E-03 1600 0.128E-01 0.775E-02 DAV: 3 -0.668520101546E+03 0.38237E-04 -0.13530E-04 1792 0.240E-02 0.463E-02 DAV: 4 -0.668520090430E+03 0.11115E-04 -0.99322E-05 1600 0.213E-02 0.129E-02 DAV: 5 -0.668520090509E+03 -0.78297E-07 -0.17525E-05 1440 0.940E-03 8 F= -.67760570E+03 E0= -.67760570E+03 d E =-.798309E-03 trial-energy change: -0.000798 1 .order -0.000798 -0.001109 -0.000487 step: 0.9167(harm= 0.9167) dis= 0.00310 next Energy= -677.605892 (dE=-0.988E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668519937250E+03 0.15318E-03 -0.14284E-01 1536 0.693E-01 0.136E-01 DAV: 2 -0.668520216732E+03 -0.27948E-03 -0.32702E-03 1600 0.100E-01 0.614E-02 DAV: 3 -0.668520192712E+03 0.24020E-04 -0.81772E-05 1792 0.190E-02 0.364E-02 DAV: 4 -0.668520186075E+03 0.66378E-05 -0.61787E-05 1600 0.170E-02 9 F= -.67760590E+03 E0= -.67760590E+03 d E =-.999788E-03 curvature: -1.11 expect dE=-0.307E-02 dE for cont linesearch -0.335E-05 trial: gam= 1.49040 g(F)= 0.276E-02 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.222E+00) search vector abs. value= 0.140E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668520499789E+03 -0.30708E-03 -0.10033E-01 1536 0.573E-01 0.102E-01 DAV: 2 -0.668520700389E+03 -0.20060E-03 -0.23658E-03 1600 0.845E-02 0.432E-02 DAV: 3 -0.668520687218E+03 0.13171E-04 -0.60211E-05 1792 0.162E-02 0.253E-02 DAV: 4 -0.668520683924E+03 0.32937E-05 -0.31367E-05 1600 0.114E-02 10 F= -.67760642E+03 E0= -.67760642E+03 d E =-.512150E-03 trial-energy change: -0.000512 1 .order -0.000472 -0.000572 -0.000371 step: 0.3609(harm= 0.6325) dis= 0.00145 next Energy= -677.606541 (dE=-0.638E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668520817233E+03 -0.13002E-03 -0.39120E-02 1536 0.358E-01 0.652E-02 DAV: 2 -0.668520894319E+03 -0.77086E-04 -0.91405E-04 1568 0.525E-02 0.290E-02 DAV: 3 -0.668520888289E+03 0.60306E-05 -0.22168E-05 1568 0.103E-02 11 F= -.67760663E+03 E0= -.67760663E+03 d E =-.724950E-03 curvature: -0.97 expect dE=-0.146E-02 dE for cont linesearch -0.995E-04 ZBRENT: increasing intervall opt : 0.6385 next Energy= -677.606830 (dE=-0.927E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668520765054E+03 0.12926E-03 -0.15506E-01 1472 0.712E-01 0.128E-01 DAV: 2 -0.668521060095E+03 -0.29504E-03 -0.35085E-03 1536 0.103E-01 0.556E-02 DAV: 3 -0.668521039565E+03 0.20530E-04 -0.92349E-05 1824 0.196E-02 0.324E-02 DAV: 4 -0.668521033166E+03 0.63994E-05 -0.46280E-05 1568 0.140E-02 12 F= -.67760679E+03 E0= -.67760679E+03 d E =-.885491E-03 curvature: -1.97 expect dE=-0.607E-02 dE for cont linesearch -0.658E-05 trial: gam= 1.09868 g(F)= 0.308E-02 g(S)= 0.000E+00 ort =-0.216E-03 (trialstep = 0.219E+00) search vector abs. value= 0.195E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668521237072E+03 -0.19751E-03 -0.12812E-01 1536 0.640E-01 0.111E-01 DAV: 2 -0.668521502364E+03 -0.26529E-03 -0.29851E-03 1568 0.933E-02 0.523E-02 DAV: 3 -0.668521485232E+03 0.17132E-04 -0.71189E-05 1728 0.176E-02 0.293E-02 DAV: 4 -0.668521483414E+03 0.18176E-05 -0.54302E-05 1504 0.145E-02 13 F= -.67760738E+03 E0= -.67760738E+03 d E =-.589816E-03 trial-energy change: -0.000590 1 .order -0.000534 -0.000623 -0.000445 step: 0.7662(harm= 0.7662) dis= 0.00329 next Energy= -677.607878 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668520353592E+03 0.11316E-02 -0.79836E-01 1408 0.160E+00 0.278E-01 DAV: 2 -0.668522025542E+03 -0.16719E-02 -0.18704E-02 1600 0.234E-01 0.129E-01 DAV: 3 -0.668521914182E+03 0.11136E-03 -0.44417E-04 1792 0.436E-02 0.724E-02 DAV: 4 -0.668521892168E+03 0.22014E-04 -0.33940E-04 1600 0.362E-02 0.260E-02 DAV: 5 -0.668521889068E+03 0.31003E-05 -0.63957E-05 1760 0.166E-02 14 F= -.67760813E+03 E0= -.67760813E+03 d E =-.134073E-02 curvature: -2.63 expect dE=-0.121E-01 dE for cont linesearch -0.317E-04 trial: gam= 1.29994 g(F)= 0.459E-02 g(S)= 0.000E+00 ort = 0.485E-03 (trialstep = 0.165E+00) search vector abs. value= 0.388E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668522287582E+03 -0.39541E-03 -0.14396E-01 1472 0.678E-01 0.102E-01 DAV: 2 -0.668522583580E+03 -0.29600E-03 -0.33661E-03 1600 0.986E-02 0.466E-02 DAV: 3 -0.668522567303E+03 0.16277E-04 -0.79536E-05 1728 0.182E-02 0.282E-02 DAV: 4 -0.668522564701E+03 0.26013E-05 -0.63143E-05 1632 0.158E-02 15 F= -.67760891E+03 E0= -.67760891E+03 d E =-.779908E-03 trial-energy change: -0.000780 1 .order -0.000749 -0.000862 -0.000635 step: 0.6267(harm= 0.6267) dis= 0.00406 next Energy= -677.609765 (dE=-0.164E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668521524441E+03 0.10429E-02 -0.11288E+00 1408 0.190E+00 0.284E-01 DAV: 2 -0.668523829201E+03 -0.23048E-02 -0.26317E-02 1600 0.276E-01 0.133E-01 DAV: 3 -0.668523685825E+03 0.14338E-03 -0.64708E-04 1728 0.511E-02 0.803E-02 DAV: 4 -0.668523646181E+03 0.39644E-04 -0.51533E-04 1664 0.448E-02 0.328E-02 DAV: 5 -0.668523641374E+03 0.48065E-05 -0.95517E-05 1760 0.204E-02 16 F= -.67761027E+03 E0= -.67761027E+03 d E =-.214440E-02 curvature: -2.33 expect dE=-0.692E-02 dE for cont linesearch -0.182E-03 ZBRENT: increasing intervall opt : 1.5498 next Energy= -677.609937 (dE=-0.181E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668513748752E+03 0.98974E-02 -0.45058E+00 1408 0.379E+00 0.567E-01 DAV: 2 -0.668523032579E+03 -0.92838E-02 -0.10513E-01 1600 0.550E-01 0.262E-01 DAV: 3 -0.668522463955E+03 0.56862E-03 -0.25437E-03 1792 0.101E-01 0.158E-01 DAV: 4 -0.668522297166E+03 0.16679E-03 -0.20075E-03 1632 0.883E-02 0.641E-02 DAV: 5 -0.668522277048E+03 0.20118E-04 -0.37160E-04 1792 0.401E-02 0.309E-02 DAV: 6 -0.668522282411E+03 -0.53628E-05 -0.91310E-05 1568 0.168E-02 17 F= -.67760947E+03 E0= -.67760947E+03 d E =-.134489E-02 curvature: 4.31 expect dE= 0.109E+00 dE for cont linesearch 0.149E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9239 next Energy= -677.610532 (dE=-0.240E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668519868574E+03 0.24085E-02 -0.20704E+00 1408 0.257E+00 0.374E-01 DAV: 2 -0.668524055242E+03 -0.41867E-02 -0.47433E-02 1600 0.371E-01 0.179E-01 DAV: 3 -0.668523801373E+03 0.25387E-03 -0.11468E-03 1760 0.675E-02 0.109E-01 DAV: 4 -0.668523724361E+03 0.77012E-04 -0.92225E-04 1600 0.602E-02 0.431E-02 DAV: 5 -0.668523717238E+03 0.71237E-05 -0.16950E-04 1760 0.271E-02 0.210E-02 DAV: 6 -0.668523719532E+03 -0.22949E-05 -0.40988E-05 1568 0.112E-02 18 F= -.67761053E+03 E0= -.67761053E+03 d E =-.240502E-02 curvature: -0.75 expect dE=-0.523E-02 dE for cont linesearch -0.128E-05 trial: gam= 1.85213 g(F)= 0.700E-02 g(S)= 0.000E+00 ort = 0.258E-03 (trialstep = 0.872E-01) search vector abs. value= 0.141E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668523990356E+03 -0.27312E-03 -0.14191E-01 1472 0.670E-01 0.102E-01 DAV: 2 -0.668524279104E+03 -0.28875E-03 -0.32922E-03 1600 0.966E-02 0.495E-02 DAV: 3 -0.668524261661E+03 0.17442E-04 -0.78113E-05 1792 0.180E-02 0.298E-02 DAV: 4 -0.668524258076E+03 0.35852E-05 -0.59926E-05 1632 0.152E-02 19 F= -.67761109E+03 E0= -.67761109E+03 d E =-.560629E-03 trial-energy change: -0.000561 1 .order -0.000544 -0.000652 -0.000436 step: 0.2638(harm= 0.2638) dis= 0.00325 next Energy= -677.611520 (dE=-0.986E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668523873920E+03 0.38774E-03 -0.58618E-01 1408 0.136E+00 0.214E-01 DAV: 2 -0.668525092567E+03 -0.12186E-02 -0.13827E-02 1600 0.197E-01 0.101E-01 DAV: 3 -0.668525020528E+03 0.72039E-04 -0.33225E-04 1792 0.373E-02 0.608E-02 DAV: 4 -0.668525006114E+03 0.14414E-04 -0.25707E-04 1632 0.312E-02 0.250E-02 DAV: 5 -0.668525003464E+03 0.26503E-05 -0.52418E-05 1696 0.154E-02 20 F= -.67761188E+03 E0= -.67761188E+03 d E =-.134896E-02 curvature: -2.49 expect dE=-0.803E-02 dE for cont linesearch -0.202E-03 ZBRENT: increasing intervall opt : 0.6170 next Energy= -677.612504 (dE=-0.197E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668520567805E+03 0.44383E-02 -0.23381E+00 1408 0.272E+00 0.424E-01 DAV: 2 -0.668525458475E+03 -0.48907E-02 -0.54936E-02 1600 0.393E-01 0.197E-01 DAV: 3 -0.668525180415E+03 0.27806E-03 -0.12861E-03 1792 0.727E-02 0.119E-01 DAV: 4 -0.668525116478E+03 0.63937E-04 -0.97349E-04 1664 0.608E-02 0.483E-02 DAV: 5 -0.668525105723E+03 0.10754E-04 -0.19734E-04 1728 0.297E-02 0.208E-02 DAV: 6 -0.668525111185E+03 -0.54613E-05 -0.40993E-05 1504 0.112E-02 21 F= -.67761207E+03 E0= -.67761207E+03 d E =-.153533E-02 curvature: -7.67 expect dE=-0.609E-01 dE for cont linesearch -0.344E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4663 next Energy= -677.612259 (dE=-0.173E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668524484570E+03 0.62115E-03 -0.42518E-01 1408 0.116E+00 0.177E-01 DAV: 2 -0.668525361362E+03 -0.87679E-03 -0.98859E-03 1600 0.167E-01 0.846E-02 DAV: 3 -0.668525310749E+03 0.50613E-04 -0.23365E-04 1792 0.310E-02 0.514E-02 DAV: 4 -0.668525301089E+03 0.96606E-05 -0.18042E-04 1664 0.262E-02 0.207E-02 DAV: 5 -0.668525299933E+03 0.11561E-05 -0.35019E-05 1696 0.127E-02 22 F= -.67761223E+03 E0= -.67761223E+03 d E =-.169170E-02 curvature: -4.23 expect dE=-0.193E-01 dE for cont linesearch -0.165E-06 trial: gam= 0.52541 g(F)= 0.458E-02 g(S)= 0.000E+00 ort = 0.742E-04 (trialstep = 0.163E+00) search vector abs. value= 0.436E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668525535766E+03 -0.23468E-03 -0.15691E-01 1408 0.700E-01 0.104E-01 DAV: 2 -0.668525857947E+03 -0.32218E-03 -0.35872E-03 1568 0.100E-01 0.502E-02 DAV: 3 -0.668525837735E+03 0.20212E-04 -0.75374E-05 1760 0.178E-02 0.309E-02 DAV: 4 -0.668525832301E+03 0.54345E-05 -0.69506E-05 1600 0.174E-02 23 F= -.67761288E+03 E0= -.67761288E+03 d E =-.651253E-03 trial-energy change: -0.000651 1 .order -0.000608 -0.000752 -0.000463 step: 0.2684(harm= 0.4243) dis= 0.00189 next Energy= -677.613039 (dE=-0.813E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668525933685E+03 -0.95950E-04 -0.65853E-02 1472 0.453E-01 0.711E-02 DAV: 2 -0.668526069140E+03 -0.13545E-03 -0.15571E-03 1600 0.658E-02 0.337E-02 DAV: 3 -0.668526060469E+03 0.86707E-05 -0.34207E-05 1696 0.126E-02 24 F= -.67761318E+03 E0= -.67761318E+03 d E =-.956192E-03 curvature: -1.29 expect dE=-0.290E-02 dE for cont linesearch -0.177E-03 ZBRENT: increasing intervall opt : 0.4791 next Energy= -677.613614 (dE=-0.139E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668525778326E+03 0.29081E-03 -0.25934E-01 1408 0.901E-01 0.139E-01 DAV: 2 -0.668526290533E+03 -0.51221E-03 -0.58052E-03 1568 0.128E-01 0.651E-02 DAV: 3 -0.668526260574E+03 0.29959E-04 -0.13051E-04 1824 0.231E-02 0.397E-02 DAV: 4 -0.668526251678E+03 0.88965E-05 -0.10745E-04 1600 0.221E-02 0.139E-02 DAV: 5 -0.668526251154E+03 0.52387E-06 -0.19944E-05 1632 0.953E-03 25 F= -.67761353E+03 E0= -.67761353E+03 d E =-.130023E-02 curvature: -3.15 expect dE=-0.102E-01 dE for cont linesearch -0.504E-04 ZBRENT: increasing intervall opt : 0.9007 next Energy= -677.613200 (dE=-0.974E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668523542587E+03 0.27091E-02 -0.10458E+00 1408 0.181E+00 0.273E-01 DAV: 2 -0.668525722998E+03 -0.21804E-02 -0.24149E-02 1600 0.259E-01 0.129E-01 DAV: 3 -0.668525588761E+03 0.13424E-03 -0.50755E-04 1824 0.468E-02 0.794E-02 DAV: 4 -0.668525550769E+03 0.37993E-04 -0.47289E-04 1664 0.452E-02 0.288E-02 DAV: 5 -0.668525546143E+03 0.46260E-05 -0.92101E-05 1728 0.201E-02 26 F= -.67761313E+03 E0= -.67761313E+03 d E =-.901003E-03 curvature: 20.41 expect dE= 0.257E+00 dE for cont linesearch 0.308E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5827 next Energy= -677.613569 (dE=-0.134E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668525086278E+03 0.46449E-03 -0.59595E-01 1408 0.137E+00 0.201E-01 DAV: 2 -0.668526305481E+03 -0.12192E-02 -0.13439E-02 1664 0.194E-01 0.967E-02 DAV: 3 -0.668526235264E+03 0.70216E-04 -0.28359E-04 1792 0.342E-02 0.595E-02 DAV: 4 -0.668526220498E+03 0.14767E-04 -0.25194E-04 1664 0.330E-02 0.206E-02 DAV: 5 -0.668526219888E+03 0.60911E-06 -0.47335E-05 1664 0.143E-02 27 F= -.67761357E+03 E0= -.67761357E+03 d E =-.134417E-02 curvature: -0.29 expect dE=-0.133E-02 dE for cont linesearch -0.336E-07 trial: gam= 1.05442 g(F)= 0.466E-02 g(S)= 0.000E+00 ort =-0.715E-04 (trialstep = 0.203E+00) search vector abs. value= 0.530E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668526520326E+03 -0.29983E-03 -0.30972E-01 1408 0.975E-01 0.129E-01 DAV: 2 -0.668527139235E+03 -0.61891E-03 -0.68753E-03 1600 0.138E-01 0.639E-02 DAV: 3 -0.668527106821E+03 0.32415E-04 -0.13811E-04 1792 0.231E-02 0.397E-02 DAV: 4 -0.668527095588E+03 0.11232E-04 -0.11626E-04 1632 0.224E-02 0.142E-02 DAV: 5 -0.668527095613E+03 -0.24404E-07 -0.20152E-05 1664 0.975E-03 28 F= -.67761439E+03 E0= -.67761439E+03 d E =-.817629E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000818 1 .order -0.000819 -0.000931 -0.000708 step: 0.8129(harm= 0.8475) dis= 0.00677 next Energy= -677.615511 (dE=-0.194E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668523056180E+03 0.40394E-02 -0.27833E+00 1408 0.292E+00 0.396E-01 DAV: 2 -0.668528742883E+03 -0.56867E-02 -0.63091E-02 1600 0.417E-01 0.192E-01 DAV: 3 -0.668528445425E+03 0.29746E-03 -0.12622E-03 1824 0.711E-02 0.119E-01 DAV: 4 -0.668528355709E+03 0.89716E-04 -0.11199E-03 1632 0.686E-02 0.446E-02 DAV: 5 -0.668528348802E+03 0.69063E-05 -0.19763E-04 1728 0.302E-02 0.248E-02 DAV: 6 -0.668528351846E+03 -0.30441E-05 -0.60312E-05 1600 0.138E-02 29 F= -.67761547E+03 E0= -.67761547E+03 d E =-.190060E-02 curvature: -4.89 expect dE=-0.252E-01 dE for cont linesearch -0.581E-05 trial: gam= 1.01928 g(F)= 0.515E-02 g(S)= 0.000E+00 ort =-0.251E-03 (trialstep = 0.289E+00) search vector abs. value= 0.597E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668528365871E+03 -0.17068E-04 -0.65879E-01 1408 0.143E+00 0.237E-01 DAV: 2 -0.668529752840E+03 -0.13870E-02 -0.15447E-02 1600 0.208E-01 0.109E-01 DAV: 3 -0.668529679122E+03 0.73718E-04 -0.33925E-04 1728 0.368E-02 0.617E-02 DAV: 4 -0.668529663416E+03 0.15706E-04 -0.22411E-04 1632 0.301E-02 0.223E-02 DAV: 5 -0.668529662682E+03 0.73388E-06 -0.41262E-05 1664 0.137E-02 30 F= -.67761655E+03 E0= -.67761655E+03 d E =-.108079E-02 trial-energy change: -0.001081 1 .order -0.001039 -0.001414 -0.000664 step: 0.4560(harm= 0.5445) dis= 0.00403 next Energy= -677.616752 (dE=-0.128E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668529597652E+03 0.65764E-04 -0.22013E-01 1408 0.828E-01 0.137E-01 DAV: 2 -0.668530059565E+03 -0.46191E-03 -0.51590E-03 1600 0.120E-01 0.635E-02 DAV: 3 -0.668530035165E+03 0.24400E-04 -0.11219E-04 1728 0.215E-02 0.358E-02 DAV: 4 -0.668530031189E+03 0.39754E-05 -0.77008E-05 1632 0.176E-02 31 F= -.67761679E+03 E0= -.67761679E+03 d E =-.131618E-02 curvature: -2.92 expect dE=-0.982E-02 dE for cont linesearch -0.161E-06 trial: gam= 0.58102 g(F)= 0.336E-02 g(S)= 0.000E+00 ort =-0.574E-04 (trialstep = 0.322E+00) search vector abs. value= 0.235E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668530566654E+03 -0.53149E-03 -0.28998E-01 1408 0.947E-01 0.172E-01 DAV: 2 -0.668531181608E+03 -0.61495E-03 -0.70205E-03 1664 0.139E-01 0.743E-02 DAV: 3 -0.668531138841E+03 0.42767E-04 -0.16833E-04 1760 0.263E-02 0.426E-02 DAV: 4 -0.668531134426E+03 0.44148E-05 -0.14685E-04 1632 0.230E-02 0.168E-02 DAV: 5 -0.668531132608E+03 0.18185E-05 -0.26447E-05 1632 0.109E-02 32 F= -.67761776E+03 E0= -.67761776E+03 d E =-.975463E-03 trial-energy change: -0.000975 1 .order -0.000929 -0.001072 -0.000786 step: 0.6285(harm= 1.2098) dis= 0.00346 next Energy= -677.618176 (dE=-0.139E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668531300154E+03 -0.16573E-03 -0.26109E-01 1408 0.899E-01 0.165E-01 DAV: 2 -0.668531855993E+03 -0.55584E-03 -0.62814E-03 1664 0.131E-01 0.684E-02 DAV: 3 -0.668531818698E+03 0.37295E-04 -0.14475E-04 1792 0.244E-02 0.392E-02 DAV: 4 -0.668531814375E+03 0.43225E-05 -0.12286E-04 1568 0.212E-02 0.154E-02 DAV: 5 -0.668531812972E+03 0.14036E-05 -0.22379E-05 1664 0.100E-02 33 F= -.67761832E+03 E0= -.67761832E+03 d E =-.153670E-02 curvature: -2.44 expect dE=-0.781E-02 dE for cont linesearch -0.169E-03 ZBRENT: increasing intervall opt : 1.2411 next Energy= -677.618391 (dE=-0.160E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668530059272E+03 0.17551E-02 -0.10452E+00 1408 0.180E+00 0.327E-01 DAV: 2 -0.668532279455E+03 -0.22202E-02 -0.25082E-02 1696 0.263E-01 0.137E-01 DAV: 3 -0.668532127304E+03 0.15215E-03 -0.58113E-04 1728 0.486E-02 0.781E-02 DAV: 4 -0.668532105560E+03 0.21743E-04 -0.48971E-04 1632 0.421E-02 0.304E-02 DAV: 5 -0.668532099295E+03 0.62651E-05 -0.90845E-05 1760 0.197E-02 34 F= -.67761837E+03 E0= -.67761837E+03 d E =-.158665E-02 curvature: -0.97 expect dE=-0.126E-01 dE for cont linesearch -0.431E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9688 next Energy= -677.618512 (dE=-0.173E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668531757007E+03 0.34855E-03 -0.20720E-01 1408 0.801E-01 0.140E-01 DAV: 2 -0.668532186983E+03 -0.42998E-03 -0.48670E-03 1664 0.116E-01 0.606E-02 DAV: 3 -0.668532158401E+03 0.28583E-04 -0.11115E-04 1728 0.210E-02 0.352E-02 DAV: 4 -0.668532156515E+03 0.18855E-05 -0.99570E-05 1632 0.190E-02 35 F= -.67761854E+03 E0= -.67761854E+03 d E =-.174861E-02 curvature: -3.13 expect dE=-0.234E-01 dE for cont linesearch -0.158E-04 trial: gam= 2.42030 g(F)= 0.748E-02 g(S)= 0.000E+00 ort = 0.344E-03 (trialstep = 0.723E-01) search vector abs. value= 0.147E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668532612231E+03 -0.45383E-03 -0.93647E-02 1408 0.529E-01 0.731E-02 DAV: 2 -0.668532806275E+03 -0.19404E-03 -0.21686E-03 1600 0.764E-02 0.368E-02 DAV: 3 -0.668532797478E+03 0.87976E-05 -0.49402E-05 1792 0.133E-02 36 F= -.67761904E+03 E0= -.67761904E+03 d E =-.508327E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000508 1 .order -0.000532 -0.000601 -0.000464 step: 0.2890(harm= 0.3171) dis= 0.00411 next Energy= -677.619854 (dE=-0.132E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668532756249E+03 0.50027E-04 -0.84374E-01 1408 0.159E+00 0.233E-01 DAV: 2 -0.668534482990E+03 -0.17267E-02 -0.20033E-02 1664 0.232E-01 0.117E-01 DAV: 3 -0.668534389915E+03 0.93075E-04 -0.47252E-04 1792 0.426E-02 0.705E-02 DAV: 4 -0.668534370756E+03 0.19159E-04 -0.34574E-04 1632 0.348E-02 0.291E-02 DAV: 5 -0.668534368651E+03 0.21048E-05 -0.62198E-05 1728 0.172E-02 37 F= -.67762022E+03 E0= -.67762022E+03 d E =-.168285E-02 curvature: -2.76 expect dE=-0.124E-01 dE for cont linesearch -0.352E-03 ZBRENT: increasing intervall opt : 0.7226 next Energy= -677.621187 (dE=-0.265E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668529254435E+03 0.51163E-02 -0.33872E+00 1408 0.318E+00 0.464E-01 DAV: 2 -0.668536467755E+03 -0.72133E-02 -0.82232E-02 1664 0.468E-01 0.230E-01 DAV: 3 -0.668536066547E+03 0.40121E-03 -0.18689E-03 1792 0.857E-02 0.138E-01 DAV: 4 -0.668535983967E+03 0.82580E-04 -0.14106E-03 1600 0.695E-02 0.581E-02 DAV: 5 -0.668535972015E+03 0.11952E-04 -0.25732E-04 1728 0.349E-02 0.237E-02 DAV: 6 -0.668535980646E+03 -0.86309E-05 -0.49468E-05 1536 0.124E-02 38 F= -.67762104E+03 E0= -.67762104E+03 d E =-.250721E-02 curvature: -7.59 expect dE=-0.569E-01 dE for cont linesearch -0.388E-04 trial: gam= 0.83445 g(F)= 0.750E-02 g(S)= 0.000E+00 ort =-0.866E-03 (trialstep = 0.202E+00) search vector abs. value= 0.108E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668536226162E+03 -0.25415E-03 -0.56245E-01 1408 0.130E+00 0.221E-01 DAV: 2 -0.668537456565E+03 -0.12304E-02 -0.13845E-02 1600 0.194E-01 0.102E-01 DAV: 3 -0.668537394497E+03 0.62069E-04 -0.31231E-04 1792 0.345E-02 0.603E-02 DAV: 4 -0.668537383322E+03 0.11174E-04 -0.23432E-04 1600 0.296E-02 0.236E-02 DAV: 5 -0.668537381842E+03 0.14806E-05 -0.46207E-05 1760 0.141E-02 39 F= -.67762214E+03 E0= -.67762214E+03 d E =-.109997E-02 trial-energy change: -0.001100 1 .order -0.001060 -0.001371 -0.000748 step: 0.3481(harm= 0.4456) dis= 0.00420 next Energy= -677.622427 (dE=-0.138E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668537363567E+03 0.19755E-04 -0.29076E-01 1408 0.932E-01 0.161E-01 DAV: 2 -0.668537997537E+03 -0.63397E-03 -0.71632E-03 1568 0.140E-01 0.745E-02 DAV: 3 -0.668537963769E+03 0.33768E-04 -0.16172E-04 1760 0.252E-02 0.437E-02 DAV: 4 -0.668537957992E+03 0.57771E-05 -0.12561E-04 1600 0.216E-02 0.173E-02 DAV: 5 -0.668537956978E+03 0.10141E-05 -0.24605E-05 1632 0.105E-02 40 F= -.67762250E+03 E0= -.67762250E+03 d E =-.145828E-02 curvature: -2.98 expect dE=-0.110E-01 dE for cont linesearch -0.446E-04 ZBRENT: increasing intervall opt : 0.6398 next Energy= -677.622163 (dE=-0.112E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668535656466E+03 0.23015E-02 -0.11642E+00 1408 0.186E+00 0.319E-01 DAV: 2 -0.668538189048E+03 -0.25326E-02 -0.28663E-02 1568 0.279E-01 0.149E-01 DAV: 3 -0.668538048004E+03 0.14104E-03 -0.65516E-04 1728 0.503E-02 0.876E-02 DAV: 4 -0.668538017669E+03 0.30335E-04 -0.50230E-04 1632 0.430E-02 0.345E-02 DAV: 5 -0.668538011434E+03 0.62346E-05 -0.99959E-05 1824 0.205E-02 41 F= -.67762212E+03 E0= -.67762212E+03 d E =-.107970E-02 curvature: 22.60 expect dE= 0.290E+00 dE for cont linesearch 0.290E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4223 next Energy= -677.622548 (dE=-0.151E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668536824864E+03 0.11928E-02 -0.64915E-01 1408 0.139E+00 0.235E-01 DAV: 2 -0.668538209925E+03 -0.13851E-02 -0.15676E-02 1600 0.208E-01 0.110E-01 DAV: 3 -0.668538132407E+03 0.77518E-04 -0.36340E-04 1792 0.371E-02 0.641E-02 DAV: 4 -0.668538115641E+03 0.16766E-04 -0.26888E-04 1600 0.318E-02 0.247E-02 DAV: 5 -0.668538113327E+03 0.23135E-05 -0.50417E-05 1760 0.146E-02 42 F= -.67762255E+03 E0= -.67762255E+03 d E =-.150440E-02 curvature: -0.37 expect dE=-0.184E-02 dE for cont linesearch -0.261E-07 trial: gam= 0.61521 g(F)= 0.500E-02 g(S)= 0.000E+00 ort =-0.876E-04 (trialstep = 0.246E+00) search vector abs. value= 0.458E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668538662222E+03 -0.54658E-03 -0.34184E-01 1408 0.103E+00 0.151E-01 DAV: 2 -0.668539350521E+03 -0.68830E-03 -0.79087E-03 1568 0.150E-01 0.789E-02 DAV: 3 -0.668539314700E+03 0.35821E-04 -0.19539E-04 1856 0.275E-02 0.498E-02 DAV: 4 -0.668539302025E+03 0.12675E-04 -0.15860E-04 1632 0.258E-02 0.184E-02 DAV: 5 -0.668539300996E+03 0.10289E-05 -0.26707E-05 1664 0.115E-02 43 F= -.67762356E+03 E0= -.67762356E+03 d E =-.101523E-02 trial-energy change: -0.001015 1 .order -0.001016 -0.001219 -0.000813 step: 0.7394(harm= 0.7394) dis= 0.00524 next Energy= -677.624377 (dE=-0.183E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668537823099E+03 0.14789E-02 -0.13668E+00 1408 0.205E+00 0.308E-01 DAV: 2 -0.668540631961E+03 -0.28089E-02 -0.32102E-02 1600 0.302E-01 0.158E-01 DAV: 3 -0.668540488569E+03 0.14339E-03 -0.78146E-04 1888 0.560E-02 0.100E-01 DAV: 4 -0.668540445862E+03 0.42707E-04 -0.67082E-04 1632 0.524E-02 0.379E-02 DAV: 5 -0.668540438536E+03 0.73259E-05 -0.11498E-04 1696 0.236E-02 0.205E-02 DAV: 6 -0.668540440142E+03 -0.16058E-05 -0.45101E-05 1536 0.119E-02 44 F= -.67762436E+03 E0= -.67762436E+03 d E =-.181031E-02 curvature: -3.42 expect dE=-0.156E-01 dE for cont linesearch -0.267E-05 trial: gam= 0.95887 g(F)= 0.456E-02 g(S)= 0.000E+00 ort =-0.189E-03 (trialstep = 0.341E+00) search vector abs. value= 0.463E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668540209167E+03 0.22937E-03 -0.69887E-01 1408 0.148E+00 0.284E-01 DAV: 2 -0.668541708445E+03 -0.14993E-02 -0.16665E-02 1600 0.219E-01 0.104E-01 DAV: 3 -0.668541626830E+03 0.81614E-04 -0.37314E-04 1728 0.394E-02 0.589E-02 DAV: 4 -0.668541611176E+03 0.15654E-04 -0.25830E-04 1600 0.335E-02 0.218E-02 DAV: 5 -0.668541610611E+03 0.56539E-06 -0.44129E-05 1664 0.144E-02 45 F= -.67762540E+03 E0= -.67762540E+03 d E =-.104670E-02 trial-energy change: -0.001047 1 .order -0.001020 -0.001493 -0.000548 step: 0.5388(harm= 0.5388) dis= 0.00393 next Energy= -677.625536 (dE=-0.118E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668541347010E+03 0.26417E-03 -0.23335E-01 1408 0.855E-01 0.166E-01 DAV: 2 -0.668541847988E+03 -0.50098E-03 -0.56005E-03 1600 0.127E-01 0.613E-02 DAV: 3 -0.668541820817E+03 0.27171E-04 -0.12456E-04 1760 0.234E-02 0.344E-02 DAV: 4 -0.668541817466E+03 0.33501E-05 -0.92013E-05 1632 0.200E-02 46 F= -.67762554E+03 E0= -.67762554E+03 d E =-.118189E-02 curvature: -2.85 expect dE=-0.801E-02 dE for cont linesearch -0.366E-04 ZBRENT: interpolating opt : 0.4746 next Energy= -677.625564 (dE=-0.121E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668541740994E+03 0.79822E-04 -0.24318E-02 1536 0.277E-01 0.481E-02 DAV: 2 -0.668541794430E+03 -0.53436E-04 -0.55690E-04 1600 0.403E-02 0.172E-02 DAV: 3 -0.668541792843E+03 0.15870E-05 -0.99478E-06 1408 0.648E-03 47 F= -.67762554E+03 E0= -.67762554E+03 d E =-.118054E-02 curvature: -1.93 expect dE=-0.416E-02 dE for cont linesearch -0.620E-05 trial: gam= 0.40908 g(F)= 0.216E-02 g(S)= 0.000E+00 ort = 0.386E-03 (trialstep = 0.368E+00) search vector abs. value= 0.102E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668542287399E+03 -0.49297E-03 -0.19430E-01 1408 0.765E-01 0.144E-01 DAV: 2 -0.668542707667E+03 -0.42027E-03 -0.48441E-03 1664 0.117E-01 0.755E-02 DAV: 3 -0.668542681259E+03 0.26408E-04 -0.12035E-04 1824 0.219E-02 0.446E-02 DAV: 4 -0.668542675818E+03 0.54412E-05 -0.87783E-05 1632 0.183E-02 48 F= -.67762620E+03 E0= -.67762620E+03 d E =-.657177E-03 trial-energy change: -0.000657 1 .order -0.000615 -0.000853 -0.000377 step: 0.5324(harm= 0.6589) dis= 0.00196 next Energy= -677.626283 (dE=-0.745E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668542866924E+03 -0.18566E-03 -0.38991E-02 1536 0.342E-01 0.700E-02 DAV: 2 -0.668542949178E+03 -0.82255E-04 -0.10026E-03 1632 0.532E-02 0.382E-02 DAV: 3 -0.668542944060E+03 0.51188E-05 -0.27492E-05 1824 0.109E-02 49 F= -.67762636E+03 E0= -.67762636E+03 d E =-.824590E-03 curvature: -1.18 expect dE=-0.191E-02 dE for cont linesearch -0.676E-04 ZBRENT: increasing intervall opt : 0.8615 next Energy= -677.626529 (dE=-0.992E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668542963861E+03 -0.14683E-04 -0.15349E-01 1472 0.679E-01 0.133E-01 DAV: 2 -0.668543271879E+03 -0.30802E-03 -0.36897E-03 1600 0.103E-01 0.708E-02 DAV: 3 -0.668543254274E+03 0.17604E-04 -0.10646E-04 1920 0.200E-02 0.414E-02 DAV: 4 -0.668543250332E+03 0.39427E-05 -0.71092E-05 1568 0.169E-02 50 F= -.67762647E+03 E0= -.67762647E+03 d E =-.929499E-03 curvature: -2.91 expect dE=-0.119E-01 dE for cont linesearch -0.316E-04 trial: gam= 2.09428 g(F)= 0.408E-02 g(S)= 0.000E+00 ort =-0.333E-03 (trialstep = 0.100E+00) search vector abs. value= 0.475E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668543528415E+03 -0.27414E-03 -0.61051E-02 1536 0.421E-01 0.691E-02 DAV: 2 -0.668543654257E+03 -0.12584E-03 -0.15150E-03 1568 0.647E-02 0.357E-02 DAV: 3 -0.668543648911E+03 0.53468E-05 -0.41758E-05 1792 0.131E-02 51 F= -.67762682E+03 E0= -.67762682E+03 d E =-.353130E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000353 1 .order -0.000330 -0.000339 -0.000321 step: 0.4015(harm= 1.8904) dis= 0.00345 next Energy= -677.629664 (dE=-0.320E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668543532119E+03 0.12214E-03 -0.54470E-01 1408 0.126E+00 0.198E-01 DAV: 2 -0.668544622788E+03 -0.10907E-02 -0.12783E-02 1568 0.188E-01 0.101E-01 DAV: 3 -0.668544578369E+03 0.44420E-04 -0.34905E-04 1824 0.357E-02 0.616E-02 DAV: 4 -0.668544566408E+03 0.11961E-04 -0.22182E-04 1568 0.291E-02 0.255E-02 DAV: 5 -0.668544565032E+03 0.13757E-05 -0.37281E-05 1696 0.137E-02 52 F= -.67762760E+03 E0= -.67762760E+03 d E =-.113366E-02 curvature: -4.09 expect dE=-0.128E-01 dE for cont linesearch -0.320E-03 ZBRENT: increasing intervall opt : 1.0038 next Energy= -677.627996 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668540837339E+03 0.37291E-02 -0.21855E+00 1408 0.252E+00 0.393E-01 DAV: 2 -0.668545405870E+03 -0.45685E-02 -0.52631E-02 1600 0.379E-01 0.197E-01 DAV: 3 -0.668545201529E+03 0.20434E-03 -0.13486E-03 1856 0.714E-02 0.119E-01 DAV: 4 -0.668545153647E+03 0.47882E-04 -0.92272E-04 1600 0.582E-02 0.503E-02 DAV: 5 -0.668545143457E+03 0.10190E-04 -0.15408E-04 1760 0.272E-02 0.242E-02 DAV: 6 -0.668545147617E+03 -0.41599E-05 -0.45936E-05 1568 0.128E-02 53 F= -.67762792E+03 E0= -.67762792E+03 d E =-.144848E-02 curvature: -5.04 expect dE=-0.379E-01 dE for cont linesearch -0.134E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7820 next Energy= -677.628040 (dE=-0.157E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668544559248E+03 0.58421E-03 -0.29536E-01 1408 0.924E-01 0.140E-01 DAV: 2 -0.668545160275E+03 -0.60103E-03 -0.69648E-03 1568 0.139E-01 0.734E-02 DAV: 3 -0.668545132968E+03 0.27307E-04 -0.18061E-04 1792 0.260E-02 0.451E-02 DAV: 4 -0.668545127985E+03 0.49835E-05 -0.12578E-04 1632 0.217E-02 0.186E-02 DAV: 5 -0.668545128088E+03 -0.10360E-06 -0.20162E-05 1600 0.999E-03 54 F= -.67762799E+03 E0= -.67762799E+03 d E =-.152698E-02 curvature: -4.69 expect dE=-0.239E-01 dE for cont linesearch -0.199E-05 trial: gam= 0.82710 g(F)= 0.510E-02 g(S)= 0.000E+00 ort = 0.142E-03 (trialstep = 0.237E+00) search vector abs. value= 0.379E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668545606212E+03 -0.47823E-03 -0.26488E-01 1408 0.888E-01 0.175E-01 DAV: 2 -0.668546158801E+03 -0.55259E-03 -0.64244E-03 1568 0.134E-01 0.929E-02 DAV: 3 -0.668546120478E+03 0.38323E-04 -0.18441E-04 1856 0.269E-02 0.573E-02 DAV: 4 -0.668546114714E+03 0.57644E-05 -0.16913E-04 1664 0.257E-02 0.173E-02 DAV: 5 -0.668546112361E+03 0.23530E-05 -0.33125E-05 1696 0.116E-02 55 F= -.67762897E+03 E0= -.67762897E+03 d E =-.971926E-03 trial-energy change: -0.000972 1 .order -0.000968 -0.001234 -0.000702 step: 0.5490(harm= 0.5490) dis= 0.00442 next Energy= -677.629426 (dE=-0.143E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668545698748E+03 0.41597E-03 -0.46015E-01 1408 0.117E+00 0.233E-01 DAV: 2 -0.668546677871E+03 -0.97912E-03 -0.11331E-02 1600 0.178E-01 0.122E-01 DAV: 3 -0.668546610898E+03 0.66973E-04 -0.32205E-04 1856 0.363E-02 0.754E-02 DAV: 4 -0.668546601698E+03 0.92000E-05 -0.30641E-04 1664 0.346E-02 0.237E-02 DAV: 5 -0.668546596271E+03 0.54267E-05 -0.62458E-05 1664 0.159E-02 56 F= -.67762943E+03 E0= -.67762943E+03 d E =-.143969E-02 curvature: -1.99 expect dE=-0.595E-02 dE for cont linesearch -0.174E-07 trial: gam= 0.66855 g(F)= 0.299E-02 g(S)= 0.000E+00 ort = 0.182E-04 (trialstep = 0.299E+00) search vector abs. value= 0.199E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668546997459E+03 -0.39576E-03 -0.23209E-01 1472 0.826E-01 0.158E-01 DAV: 2 -0.668547488905E+03 -0.49145E-03 -0.58039E-03 1600 0.127E-01 0.927E-02 DAV: 3 -0.668547458022E+03 0.30883E-04 -0.15662E-04 1760 0.254E-02 0.555E-02 DAV: 4 -0.668547454905E+03 0.31172E-05 -0.14592E-04 1632 0.236E-02 0.177E-02 DAV: 5 -0.668547452683E+03 0.22220E-05 -0.25761E-05 1664 0.114E-02 57 F= -.67763014E+03 E0= -.67763014E+03 d E =-.709910E-03 trial-energy change: -0.000710 1 .order -0.000707 -0.000897 -0.000517 step: 0.7061(harm= 0.7061) dis= 0.00431 next Energy= -677.630493 (dE=-0.106E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668547144944E+03 0.30996E-03 -0.42908E-01 1408 0.112E+00 0.213E-01 DAV: 2 -0.668548049045E+03 -0.90410E-03 -0.10669E-02 1632 0.173E-01 0.125E-01 DAV: 3 -0.668547990079E+03 0.58966E-04 -0.28264E-04 1824 0.338E-02 0.748E-02 DAV: 4 -0.668547981795E+03 0.82835E-05 -0.25590E-04 1632 0.310E-02 0.231E-02 DAV: 5 -0.668547978015E+03 0.37802E-05 -0.46266E-05 1728 0.152E-02 58 F= -.67763047E+03 E0= -.67763047E+03 d E =-.103662E-02 curvature: -2.35 expect dE=-0.907E-02 dE for cont linesearch -0.460E-06 trial: gam= 1.29855 g(F)= 0.386E-02 g(S)= 0.000E+00 ort =-0.625E-04 (trialstep = 0.203E+00) search vector abs. value= 0.373E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668548477624E+03 -0.49583E-03 -0.19467E-01 1408 0.757E-01 0.131E-01 DAV: 2 -0.668548884081E+03 -0.40646E-03 -0.47143E-03 1600 0.115E-01 0.583E-02 DAV: 3 -0.668548864426E+03 0.19655E-04 -0.11648E-04 1792 0.219E-02 0.343E-02 DAV: 4 -0.668548862059E+03 0.23667E-05 -0.78765E-05 1632 0.176E-02 59 F= -.67763112E+03 E0= -.67763112E+03 d E =-.650457E-03 trial-energy change: -0.000650 1 .order -0.000608 -0.000769 -0.000448 step: 0.3281(harm= 0.4867) dis= 0.00278 next Energy= -677.631268 (dE=-0.798E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668549141414E+03 -0.27699E-03 -0.73882E-02 1408 0.466E-01 0.838E-02 DAV: 2 -0.668549292580E+03 -0.15117E-03 -0.18241E-03 1600 0.720E-02 0.396E-02 DAV: 3 -0.668549284483E+03 0.80965E-05 -0.49213E-05 1760 0.147E-02 60 F= -.67763140E+03 E0= -.67763140E+03 d E =-.929424E-03 curvature: -1.65 expect dE=-0.330E-02 dE for cont linesearch -0.148E-03 ZBRENT: increasing intervall opt : 0.5778 next Energy= -677.631763 (dE=-0.129E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668549329050E+03 -0.36471E-04 -0.29184E-01 1408 0.927E-01 0.162E-01 DAV: 2 -0.668549900606E+03 -0.57156E-03 -0.68432E-03 1600 0.140E-01 0.749E-02 DAV: 3 -0.668549874303E+03 0.26303E-04 -0.19046E-04 1824 0.269E-02 0.440E-02 DAV: 4 -0.668549868813E+03 0.54901E-05 -0.10939E-04 1600 0.214E-02 0.174E-02 DAV: 5 -0.668549868659E+03 0.15368E-06 -0.17627E-05 1632 0.985E-03 61 F= -.67763170E+03 E0= -.67763170E+03 d E =-.122670E-02 curvature: -4.05 expect dE=-0.111E-01 dE for cont linesearch -0.318E-04 trial: gam= 0.49642 g(F)= 0.273E-02 g(S)= 0.000E+00 ort = 0.541E-03 (trialstep = 0.278E+00) search vector abs. value= 0.125E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668550593127E+03 -0.72431E-03 -0.12238E-01 1408 0.615E-01 0.160E-01 DAV: 2 -0.668550858843E+03 -0.26572E-03 -0.31546E-03 1632 0.952E-02 0.961E-02 DAV: 3 -0.668550835959E+03 0.22884E-04 -0.92739E-05 1792 0.194E-02 0.495E-02 DAV: 4 -0.668550834369E+03 0.15899E-05 -0.66733E-05 1568 0.151E-02 62 F= -.67763231E+03 E0= -.67763231E+03 d E =-.612039E-03 trial-energy change: -0.000612 1 .order -0.000580 -0.000836 -0.000324 step: 0.4549(harm= 0.4549) dis= 0.00208 next Energy= -677.632380 (dE=-0.683E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668551111700E+03 -0.27574E-03 -0.49838E-02 1472 0.392E-01 0.107E-01 DAV: 2 -0.668551221053E+03 -0.10935E-03 -0.13252E-03 1600 0.613E-02 0.653E-02 DAV: 3 -0.668551211297E+03 0.97565E-05 -0.39688E-05 1760 0.129E-02 63 F= -.67763246E+03 E0= -.67763246E+03 d E =-.764407E-03 curvature: -0.94 expect dE=-0.124E-02 dE for cont linesearch -0.862E-05 ZBRENT: extrapolating opt : 0.5268 next Energy= -677.632474 (dE=-0.777E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668551300477E+03 -0.79423E-04 -0.78661E-03 1600 0.156E-01 0.469E-02 DAV: 2 -0.668551313096E+03 -0.12619E-04 -0.18188E-04 1664 0.235E-02 0.292E-02 DAV: 3 -0.668551312335E+03 0.76103E-06 -0.64621E-06 1216 0.536E-03 64 F= -.67763247E+03 E0= -.67763247E+03 d E =-.774045E-03 curvature: -1.33 expect dE=-0.247E-02 dE for cont linesearch -0.210E-06 trial: gam= 0.85127 g(F)= 0.186E-02 g(S)= 0.000E+00 ort =-0.444E-04 (trialstep = 0.328E+00) search vector abs. value= 0.108E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668551795509E+03 -0.48241E-03 -0.13871E-01 1408 0.663E-01 0.118E-01 DAV: 2 -0.668552073327E+03 -0.27782E-03 -0.33034E-03 1632 0.100E-01 0.643E-02 DAV: 3 -0.668552056974E+03 0.16353E-04 -0.92103E-05 1792 0.189E-02 0.374E-02 DAV: 4 -0.668552052845E+03 0.41288E-05 -0.59451E-05 1664 0.157E-02 65 F= -.67763295E+03 E0= -.67763295E+03 d E =-.475223E-03 trial-energy change: -0.000475 1 .order -0.000450 -0.000598 -0.000302 step: 0.6623(harm= 0.6623) dis= 0.00294 next Energy= -677.633075 (dE=-0.604E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668552284135E+03 -0.22716E-03 -0.14507E-01 1472 0.678E-01 0.124E-01 DAV: 2 -0.668552577590E+03 -0.29346E-03 -0.35531E-03 1664 0.104E-01 0.685E-02 DAV: 3 -0.668552558847E+03 0.18744E-04 -0.10339E-04 1824 0.205E-02 0.395E-02 DAV: 4 -0.668552554574E+03 0.42721E-05 -0.70648E-05 1632 0.169E-02 66 F= -.67763318E+03 E0= -.67763318E+03 d E =-.706185E-03 curvature: -1.97 expect dE=-0.394E-02 dE for cont linesearch -0.361E-05 trial: gam= 0.73671 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.141E-03 (trialstep = 0.395E+00) search vector abs. value= 0.808E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668552968357E+03 -0.40951E-03 -0.15773E-01 1472 0.712E-01 0.193E-01 DAV: 2 -0.668553306888E+03 -0.33853E-03 -0.42198E-03 1696 0.113E-01 0.104E-01 DAV: 3 -0.668553271673E+03 0.35215E-04 -0.14384E-04 1856 0.247E-02 0.521E-02 DAV: 4 -0.668553272708E+03 -0.10348E-05 -0.86325E-05 1568 0.174E-02 67 F= -.67763375E+03 E0= -.67763375E+03 d E =-.577065E-03 trial-energy change: -0.000577 1 .order -0.000517 -0.000832 -0.000202 step: 0.4699(harm= 0.5212) dis= 0.00180 next Energy= -677.633774 (dE=-0.597E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668553330383E+03 -0.58710E-04 -0.58863E-03 1632 0.137E-01 0.404E-02 DAV: 2 -0.668553344739E+03 -0.14356E-04 -0.17605E-04 1728 0.227E-02 0.230E-02 DAV: 3 -0.668553343595E+03 0.11438E-05 -0.48108E-06 1152 0.566E-03 68 F= -.67763380E+03 E0= -.67763380E+03 d E =-.621059E-03 curvature: -0.84 expect dE=-0.692E-03 dE for cont linesearch -0.206E-04 ZBRENT: increasing intervall opt : 0.6202 next Energy= -677.633856 (dE=-0.679E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668553377798E+03 -0.33059E-04 -0.22564E-02 1568 0.270E-01 0.761E-02 DAV: 2 -0.668553423150E+03 -0.45352E-04 -0.58769E-04 1696 0.424E-02 0.409E-02 DAV: 3 -0.668553419210E+03 0.39408E-05 -0.19956E-05 1728 0.910E-03 69 F= -.67763382E+03 E0= -.67763382E+03 d E =-.642848E-03 curvature: -2.33 expect dE=-0.364E-02 dE for cont linesearch -0.694E-05 trial: gam= 1.02344 g(F)= 0.156E-02 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.366E+00) search vector abs. value= 0.971E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668553806693E+03 -0.38354E-03 -0.14367E-01 1408 0.667E-01 0.155E-01 DAV: 2 -0.668554111266E+03 -0.30457E-03 -0.36337E-03 1664 0.104E-01 0.847E-02 DAV: 3 -0.668554088133E+03 0.23133E-04 -0.10868E-04 1824 0.218E-02 0.471E-02 DAV: 4 -0.668554087778E+03 0.35502E-06 -0.80565E-05 1664 0.177E-02 70 F= -.67763417E+03 E0= -.67763417E+03 d E =-.354151E-03 trial-energy change: -0.000354 1 .order -0.000307 -0.000514 -0.000099 step: 0.4153(harm= 0.4536) dis= 0.00182 next Energy= -677.634181 (dE=-0.361E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668554143597E+03 -0.55464E-04 -0.27431E-03 1664 0.918E-02 0.249E-02 DAV: 2 -0.668554150257E+03 -0.66591E-05 -0.88113E-05 1696 0.160E-02 71 F= -.67763419E+03 E0= -.67763419E+03 d E =-.374286E-03 curvature: -1.27 expect dE=-0.165E-02 dE for cont linesearch -0.156E-04 ZBRENT: increasing intervall opt : 0.5139 next Energy= -677.634236 (dE=-0.416E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668554237907E+03 -0.94309E-04 -0.10375E-02 1536 0.179E-01 0.464E-02 DAV: 2 -0.668554257887E+03 -0.19980E-04 -0.24790E-04 1728 0.273E-02 0.264E-02 DAV: 3 -0.668554255971E+03 0.19160E-05 -0.69829E-06 1248 0.628E-03 72 F= -.67763422E+03 E0= -.67763422E+03 d E =-.395287E-03 curvature: -3.37 expect dE=-0.548E-02 dE for cont linesearch -0.429E-05 trial: gam= 0.70080 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.111E-03 (trialstep = 0.396E+00) search vector abs. value= 0.655E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668554890370E+03 -0.63248E-03 -0.12212E-01 1408 0.636E-01 0.139E-01 DAV: 2 -0.668555144424E+03 -0.25405E-03 -0.30427E-03 1632 0.979E-02 0.757E-02 DAV: 3 -0.668555126183E+03 0.18241E-04 -0.84314E-05 1792 0.186E-02 0.428E-02 DAV: 4 -0.668555123354E+03 0.28293E-05 -0.60665E-05 1664 0.164E-02 73 F= -.67763473E+03 E0= -.67763473E+03 d E =-.517604E-03 trial-energy change: -0.000518 1 .order -0.000485 -0.000675 -0.000295 step: 0.7026(harm= 0.7026) dis= 0.00240 next Energy= -677.634815 (dE=-0.600E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668555420199E+03 -0.29402E-03 -0.74104E-02 1472 0.495E-01 0.113E-01 DAV: 2 -0.668555576841E+03 -0.15664E-03 -0.19106E-03 1664 0.774E-02 0.628E-02 DAV: 3 -0.668555565293E+03 0.11548E-04 -0.53470E-05 1792 0.153E-02 0.351E-02 DAV: 4 -0.668555564387E+03 0.90589E-06 -0.41579E-05 1664 0.136E-02 74 F= -.67763490E+03 E0= -.67763490E+03 d E =-.687129E-03 curvature: -1.35 expect dE=-0.204E-02 dE for cont linesearch -0.222E-05 trial: gam= 0.97464 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.104E-03 (trialstep = 0.377E+00) search vector abs. value= 0.794E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668556300927E+03 -0.73563E-03 -0.13361E-01 1408 0.653E-01 0.154E-01 DAV: 2 -0.668556591225E+03 -0.29030E-03 -0.35415E-03 1696 0.105E-01 0.778E-02 DAV: 3 -0.668556568597E+03 0.22628E-04 -0.10457E-04 1856 0.210E-02 0.473E-02 DAV: 4 -0.668556564917E+03 0.36804E-05 -0.67416E-05 1664 0.163E-02 75 F= -.67763532E+03 E0= -.67763532E+03 d E =-.418627E-03 trial-energy change: -0.000419 1 .order -0.000372 -0.000608 -0.000135 step: 0.4409(harm= 0.4850) dis= 0.00160 next Energy= -677.635333 (dE=-0.430E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668556678086E+03 -0.10949E-03 -0.38877E-03 1632 0.111E-01 0.283E-02 DAV: 2 -0.668556687192E+03 -0.91056E-05 -0.11642E-04 1696 0.190E-02 0.165E-02 DAV: 3 -0.668556686450E+03 0.74127E-06 -0.24273E-06 1216 0.439E-03 76 F= -.67763534E+03 E0= -.67763534E+03 d E =-.441901E-03 curvature: -0.99 expect dE=-0.600E-03 dE for cont linesearch -0.112E-04 ZBRENT: increasing intervall opt : 0.5682 next Energy= -677.635375 (dE=-0.472E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668556864833E+03 -0.17764E-03 -0.15011E-02 1632 0.219E-01 0.527E-02 DAV: 2 -0.668556894983E+03 -0.30151E-04 -0.38541E-04 1632 0.349E-02 0.267E-02 DAV: 3 -0.668556892812E+03 0.21713E-05 -0.11149E-05 1440 0.711E-03 77 F= -.67763535E+03 E0= -.67763535E+03 d E =-.451676E-03 curvature: -2.71 expect dE=-0.298E-02 dE for cont linesearch -0.568E-05 trial: gam= 0.97949 g(F)= 0.110E-02 g(S)= 0.000E+00 ort =-0.129E-03 (trialstep = 0.390E+00) search vector abs. value= 0.847E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668557400271E+03 -0.50529E-03 -0.14318E-01 1408 0.654E-01 0.101E-01 DAV: 2 -0.668557697153E+03 -0.29688E-03 -0.33592E-03 1568 0.978E-02 0.464E-02 DAV: 3 -0.668557683981E+03 0.13172E-04 -0.72795E-05 1696 0.170E-02 0.283E-02 DAV: 4 -0.668557681715E+03 0.22663E-05 -0.46617E-05 1600 0.143E-02 78 F= -.67763567E+03 E0= -.67763567E+03 d E =-.312861E-03 trial-energy change: -0.000313 1 .order -0.000285 -0.000379 -0.000191 step: 0.7859(harm= 0.7859) dis= 0.00312 next Energy= -677.635737 (dE=-0.382E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668558044699E+03 -0.36072E-03 -0.14898E-01 1408 0.667E-01 0.105E-01 DAV: 2 -0.668558358703E+03 -0.31400E-03 -0.35668E-03 1568 0.101E-01 0.487E-02 DAV: 3 -0.668558343710E+03 0.14993E-04 -0.76855E-05 1760 0.181E-02 0.295E-02 DAV: 4 -0.668558341731E+03 0.19786E-05 -0.55433E-05 1600 0.154E-02 79 F= -.67763584E+03 E0= -.67763584E+03 d E =-.488073E-03 curvature: -3.42 expect dE=-0.717E-02 dE for cont linesearch -0.392E-05 trial: gam= 1.21494 g(F)= 0.210E-02 g(S)= 0.000E+00 ort = 0.986E-04 (trialstep = 0.268E+00) search vector abs. value= 0.148E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668558831418E+03 -0.48771E-03 -0.12241E-01 1408 0.609E-01 0.130E-01 DAV: 2 -0.668559097334E+03 -0.26592E-03 -0.30775E-03 1632 0.939E-02 0.601E-02 DAV: 3 -0.668559078564E+03 0.18770E-04 -0.76237E-05 1760 0.190E-02 0.368E-02 DAV: 4 -0.668559075897E+03 0.26662E-05 -0.56779E-05 1664 0.159E-02 80 F= -.67763633E+03 E0= -.67763633E+03 d E =-.485124E-03 trial-energy change: -0.000485 1 .order -0.000432 -0.000594 -0.000269 step: 0.3625(harm= 0.4900) dis= 0.00181 next Energy= -677.636378 (dE=-0.535E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668559228688E+03 -0.15012E-03 -0.15533E-02 1536 0.217E-01 0.485E-02 DAV: 2 -0.668559262624E+03 -0.33936E-04 -0.40183E-04 1664 0.339E-02 0.232E-02 DAV: 3 -0.668559259887E+03 0.27366E-05 -0.89262E-06 1408 0.742E-03 81 F= -.67763642E+03 E0= -.67763642E+03 d E =-.580651E-03 curvature: -1.10 expect dE=-0.560E-03 dE for cont linesearch -0.498E-04 ZBRENT: increasing intervall opt : 0.5522 next Energy= -677.636543 (dE=-0.701E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668559396248E+03 -0.13362E-03 -0.60752E-02 1408 0.430E-01 0.928E-02 DAV: 2 -0.668559521587E+03 -0.12534E-03 -0.14776E-03 1664 0.653E-02 0.430E-02 DAV: 3 -0.668559512988E+03 0.85992E-05 -0.37329E-05 1824 0.128E-02 82 F= -.67763650E+03 E0= -.67763650E+03 d E =-.656551E-03 curvature: -2.65 expect dE=-0.324E-02 dE for cont linesearch -0.550E-06 trial: gam= 0.87229 g(F)= 0.122E-02 g(S)= 0.000E+00 ort =-0.555E-04 (trialstep = 0.325E+00) search vector abs. value= 0.124E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668559870201E+03 -0.34861E-03 -0.14947E-01 1408 0.677E-01 0.120E-01 DAV: 2 -0.668560164937E+03 -0.29474E-03 -0.34050E-03 1600 0.998E-02 0.584E-02 DAV: 3 -0.668560149006E+03 0.15931E-04 -0.82483E-05 1792 0.182E-02 0.350E-02 DAV: 4 -0.668560145890E+03 0.31154E-05 -0.54985E-05 1632 0.163E-02 83 F= -.67763680E+03 E0= -.67763680E+03 d E =-.299726E-03 trial-energy change: -0.000300 1 .order -0.000267 -0.000381 -0.000152 step: 0.5410(harm= 0.5410) dis= 0.00277 next Energy= -677.636817 (dE=-0.317E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668560342368E+03 -0.19336E-03 -0.67426E-02 1408 0.454E-01 0.821E-02 DAV: 2 -0.668560481059E+03 -0.13869E-03 -0.16133E-03 1632 0.684E-02 0.394E-02 DAV: 3 -0.668560472767E+03 0.82922E-05 -0.36853E-05 1824 0.129E-02 84 F= -.67763690E+03 E0= -.67763690E+03 d E =-.403955E-03 curvature: -2.86 expect dE=-0.364E-02 dE for cont linesearch -0.164E-04 ZBRENT: increasing intervall opt : 0.9739 next Energy= -677.636931 (dE=-0.432E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668560388351E+03 0.92708E-04 -0.26611E-01 1408 0.903E-01 0.159E-01 DAV: 2 -0.668560917101E+03 -0.52875E-03 -0.60998E-03 1600 0.133E-01 0.773E-02 DAV: 3 -0.668560887746E+03 0.29355E-04 -0.14788E-04 1824 0.243E-02 0.462E-02 DAV: 4 -0.668560880725E+03 0.70208E-05 -0.99710E-05 1600 0.218E-02 85 F= -.67763686E+03 E0= -.67763686E+03 d E =-.365607E-03 curvature: -4.86 expect dE=-0.174E-01 dE for cont linesearch -0.199E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6591 next Energy= -677.636919 (dE=-0.420E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668560343072E+03 0.54467E-03 -0.14142E-01 1408 0.658E-01 0.109E-01 DAV: 2 -0.668560636203E+03 -0.29313E-03 -0.32441E-03 1632 0.970E-02 0.531E-02 DAV: 3 -0.668560620767E+03 0.15436E-04 -0.67765E-05 1760 0.163E-02 0.328E-02 DAV: 4 -0.668560619846E+03 0.92126E-06 -0.48635E-05 1664 0.145E-02 86 F= -.67763693E+03 E0= -.67763693E+03 d E =-.429474E-03 curvature: -0.39 expect dE=-0.661E-03 dE for cont linesearch -0.259E-05 trial: gam= 1.07678 g(F)= 0.171E-02 g(S)= 0.000E+00 ort = 0.289E-03 (trialstep = 0.290E+00) search vector abs. value= 0.167E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668561113509E+03 -0.49274E-03 -0.15913E-01 1472 0.688E-01 0.131E-01 DAV: 2 -0.668561456497E+03 -0.34299E-03 -0.38651E-03 1632 0.105E-01 0.568E-02 DAV: 3 -0.668561436589E+03 0.19908E-04 -0.86579E-05 1760 0.187E-02 0.326E-02 DAV: 4 -0.668561432243E+03 0.43463E-05 -0.47179E-05 1664 0.140E-02 87 F= -.67763733E+03 E0= -.67763733E+03 d E =-.396924E-03 trial-energy change: -0.000397 1 .order -0.000399 -0.000588 -0.000210 step: 0.4513(harm= 0.4513) dis= 0.00250 next Energy= -677.637386 (dE=-0.457E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668561670028E+03 -0.23344E-03 -0.49169E-02 1472 0.382E-01 0.756E-02 DAV: 2 -0.668561775129E+03 -0.10510E-03 -0.12249E-03 1632 0.591E-02 0.334E-02 DAV: 3 -0.668561769196E+03 0.59326E-05 -0.29006E-05 1760 0.114E-02 88 F= -.67763743E+03 E0= -.67763743E+03 d E =-.503445E-03 curvature: -1.86 expect dE=-0.210E-02 dE for cont linesearch -0.157E-04 ZBRENT: increasing intervall opt : 0.7730 next Energy= -677.637441 (dE=-0.512E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668561822934E+03 -0.47805E-04 -0.19446E-01 1408 0.759E-01 0.148E-01 DAV: 2 -0.668562227605E+03 -0.40467E-03 -0.46872E-03 1536 0.116E-01 0.649E-02 DAV: 3 -0.668562205311E+03 0.22294E-04 -0.11547E-04 1792 0.215E-02 0.368E-02 DAV: 4 -0.668562200916E+03 0.43953E-05 -0.59053E-05 1536 0.159E-02 89 F= -.67763740E+03 E0= -.67763740E+03 d E =-.473529E-03 curvature: -1.07 expect dE=-0.382E-02 dE for cont linesearch -0.410E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5538 next Energy= -677.637451 (dE=-0.523E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668561758217E+03 0.44709E-03 -0.90644E-02 1408 0.519E-01 0.965E-02 DAV: 2 -0.668561953931E+03 -0.19571E-03 -0.21866E-03 1568 0.787E-02 0.410E-02 DAV: 3 -0.668561943755E+03 0.10176E-04 -0.47471E-05 1728 0.136E-02 0.240E-02 DAV: 4 -0.668561942711E+03 0.10442E-05 -0.24813E-05 1632 0.102E-02 90 F= -.67763746E+03 E0= -.67763746E+03 d E =-.530021E-03 curvature: -0.50 expect dE=-0.834E-03 dE for cont linesearch -0.167E-05 trial: gam= 0.98597 g(F)= 0.167E-02 g(S)= 0.000E+00 ort = 0.237E-03 (trialstep = 0.312E+00) search vector abs. value= 0.184E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668562482983E+03 -0.53923E-03 -0.19812E-01 1408 0.752E-01 0.138E-01 DAV: 2 -0.668562904738E+03 -0.42176E-03 -0.47431E-03 1568 0.113E-01 0.802E-02 DAV: 3 -0.668562881782E+03 0.22956E-04 -0.10528E-04 1792 0.203E-02 0.472E-02 DAV: 4 -0.668562878381E+03 0.34010E-05 -0.88721E-05 1664 0.185E-02 91 F= -.67763790E+03 E0= -.67763790E+03 d E =-.437054E-03 trial-energy change: -0.000437 1 .order -0.000410 -0.000594 -0.000226 step: 0.5034(harm= 0.5034) dis= 0.00295 next Energy= -677.637938 (dE=-0.479E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668563180152E+03 -0.29837E-03 -0.75330E-02 1408 0.463E-01 0.913E-02 DAV: 2 -0.668563341810E+03 -0.16166E-03 -0.18760E-03 1632 0.712E-02 0.536E-02 DAV: 3 -0.668563333308E+03 0.85015E-05 -0.44086E-05 1824 0.139E-02 92 F= -.67763804E+03 E0= -.67763804E+03 d E =-.585917E-03 curvature: -2.43 expect dE=-0.235E-02 dE for cont linesearch -0.343E-04 ZBRENT: increasing intervall opt : 0.8864 next Energy= -677.638157 (dE=-0.699E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668563399605E+03 -0.57795E-04 -0.29637E-01 1408 0.920E-01 0.177E-01 DAV: 2 -0.668564006046E+03 -0.60644E-03 -0.69891E-03 1600 0.138E-01 0.103E-01 DAV: 3 -0.668563976318E+03 0.29728E-04 -0.17155E-04 1824 0.257E-02 0.591E-02 DAV: 4 -0.668563973693E+03 0.26252E-05 -0.12871E-04 1600 0.227E-02 0.164E-02 DAV: 5 -0.668563972835E+03 0.85768E-06 -0.23001E-05 1696 0.105E-02 93 F= -.67763807E+03 E0= -.67763807E+03 d E =-.613285E-03 curvature: -8.00 expect dE=-0.222E-01 dE for cont linesearch -0.702E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7175 next Energy= -677.638106 (dE=-0.647E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668563624343E+03 0.34935E-03 -0.58247E-02 1408 0.408E-01 0.742E-02 DAV: 2 -0.668563743919E+03 -0.11958E-03 -0.13678E-03 1632 0.610E-02 0.439E-02 DAV: 3 -0.668563737330E+03 0.65893E-05 -0.30605E-05 1760 0.110E-02 94 F= -.67763811E+03 E0= -.67763811E+03 d E =-.647745E-03 curvature: -3.87 expect dE=-0.691E-02 dE for cont linesearch -0.830E-06 trial: gam= 1.08183 g(F)= 0.179E-02 g(S)= 0.000E+00 ort = 0.628E-04 (trialstep = 0.308E+00) search vector abs. value= 0.235E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668564063691E+03 -0.31977E-03 -0.24046E-01 1408 0.830E-01 0.145E-01 DAV: 2 -0.668564588704E+03 -0.52501E-03 -0.58112E-03 1600 0.125E-01 0.616E-02 DAV: 3 -0.668564559046E+03 0.29657E-04 -0.12185E-04 1728 0.227E-02 0.366E-02 DAV: 4 -0.668564552735E+03 0.63116E-05 -0.94189E-05 1632 0.199E-02 95 F= -.67763852E+03 E0= -.67763852E+03 d E =-.412991E-03 trial-energy change: -0.000413 1 .order -0.000372 -0.000572 -0.000172 step: 0.3835(harm= 0.4409) dis= 0.00241 next Energy= -677.638541 (dE=-0.435E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668564681762E+03 -0.12272E-03 -0.14423E-02 1536 0.203E-01 0.398E-02 DAV: 2 -0.668564711478E+03 -0.29716E-04 -0.36442E-04 1600 0.318E-02 0.171E-02 DAV: 3 -0.668564709812E+03 0.16659E-05 -0.78364E-06 1376 0.691E-03 96 F= -.67763858E+03 E0= -.67763858E+03 d E =-.471860E-03 curvature: -2.26 expect dE=-0.238E-02 dE for cont linesearch -0.459E-04 ZBRENT: increasing intervall opt : 0.5338 next Energy= -677.638702 (dE=-0.595E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668564873106E+03 -0.16163E-03 -0.56210E-02 1472 0.402E-01 0.731E-02 DAV: 2 -0.668564985704E+03 -0.11260E-03 -0.13024E-03 1536 0.597E-02 0.304E-02 DAV: 3 -0.668564980670E+03 0.50334E-05 -0.31435E-05 1824 0.111E-02 97 F= -.67763865E+03 E0= -.67763865E+03 d E =-.546189E-03 curvature: -6.09 expect dE=-0.915E-02 dE for cont linesearch -0.154E-04 trial: gam= 0.63193 g(F)= 0.150E-02 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.353E+00) search vector abs. value= 0.112E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668565301298E+03 -0.31559E-03 -0.16348E-01 1408 0.701E-01 0.163E-01 DAV: 2 -0.668565630305E+03 -0.32901E-03 -0.40047E-03 1632 0.108E-01 0.996E-02 DAV: 3 -0.668565603957E+03 0.26349E-04 -0.12270E-04 1824 0.223E-02 0.507E-02 DAV: 4 -0.668565604238E+03 -0.28109E-06 -0.74846E-05 1632 0.168E-02 98 F= -.67763905E+03 E0= -.67763905E+03 d E =-.398691E-03 trial-energy change: -0.000399 1 .order -0.000357 -0.000585 -0.000128 step: 0.4134(harm= 0.4522) dis= 0.00184 next Energy= -677.639062 (dE=-0.410E-03) reached required accuracy - stopping structural energy minimisation