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 0.600270047163E+04 0.60027E+04 -0.27410E+05 1408 0.163E+03 DAV: 2 0.264950000037E+03 -0.57378E+04 -0.55428E+04 1920 0.356E+02 DAV: 3 -0.720537796906E+03 -0.98549E+03 -0.98172E+03 1728 0.149E+02 DAV: 4 -0.747281044768E+03 -0.26743E+02 -0.26657E+02 1792 0.279E+01 DAV: 5 -0.748450750594E+03 -0.11697E+01 -0.11691E+01 2304 0.423E+00 0.127E+02 DAV: 6 -0.657017191117E+03 0.91434E+02 -0.38516E+02 1728 0.301E+01 0.785E+01 DAV: 7 -0.650256909319E+03 0.67603E+01 -0.35413E+01 1792 0.997E+00 0.161E+01 DAV: 8 -0.652933670836E+03 -0.26768E+01 -0.92983E+01 1984 0.826E+00 0.101E+01 DAV: 9 -0.649763205643E+03 0.31705E+01 -0.47494E+00 1792 0.373E+00 0.687E+00 DAV: 10 -0.649392924461E+03 0.37028E+00 -0.56806E+00 1664 0.208E+00 0.510E+00 DAV: 11 -0.648576823682E+03 0.81610E+00 -0.23561E+00 1760 0.212E+00 0.296E+00 DAV: 12 -0.648801801854E+03 -0.22498E+00 -0.51991E+00 1696 0.178E+00 0.386E+00 DAV: 13 -0.648470874485E+03 0.33093E+00 -0.28400E+00 1792 0.107E+00 0.320E+00 DAV: 14 -0.648530480080E+03 -0.59606E-01 -0.35770E+00 1824 0.112E+00 0.322E+00 DAV: 15 -0.648404577227E+03 0.12590E+00 -0.69584E-01 1632 0.617E-01 0.249E+00 DAV: 16 -0.648376162394E+03 0.28415E-01 -0.15468E-01 1760 0.312E-01 0.148E+00 DAV: 17 -0.648373814409E+03 0.23480E-02 -0.35337E-01 1696 0.445E-01 0.208E+00 DAV: 18 -0.648357777344E+03 0.16037E-01 -0.31373E-01 1696 0.357E-01 0.148E+00 DAV: 19 -0.648372370917E+03 -0.14594E-01 -0.38623E-01 1728 0.353E-01 0.231E+00 DAV: 20 -0.648361902096E+03 0.10469E-01 -0.13692E-01 1760 0.229E-01 0.114E+00 DAV: 21 -0.648368018126E+03 -0.61160E-02 -0.14389E-01 1728 0.258E-01 0.172E+00 DAV: 22 -0.648360852096E+03 0.71660E-02 -0.27547E-02 1568 0.139E-01 0.890E-01 DAV: 23 -0.648362482524E+03 -0.16304E-02 -0.23131E-02 1632 0.117E-01 0.690E-01 DAV: 24 -0.648361081187E+03 0.14013E-02 -0.14478E-03 1472 0.615E-02 0.302E-01 DAV: 25 -0.648361674755E+03 -0.59357E-03 -0.39833E-03 1408 0.426E-02 0.207E-01 DAV: 26 -0.648362702506E+03 -0.10278E-02 -0.27774E-04 1344 0.246E-02 0.115E-01 DAV: 27 -0.648363799959E+03 -0.10975E-02 -0.49084E-04 1056 0.210E-02 0.161E-01 DAV: 28 -0.648364701271E+03 -0.90131E-03 -0.10256E-03 1280 0.287E-02 0.186E-01 DAV: 29 -0.648364730330E+03 -0.29059E-04 -0.13843E-04 1088 0.161E-02 1 F= -.65797090E+03 E0= -.65794021E+03 d E =-.657971E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.140E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.140E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.631721074408E+03 0.16644E+02 -0.19977E+03 1472 0.795E+01 0.105E+02 DAV: 2 -0.639481152866E+03 -0.77601E+01 -0.11122E+02 1664 0.161E+01 0.254E+01 DAV: 3 -0.639468001179E+03 0.13152E-01 -0.69641E+01 1920 0.711E+00 0.211E+01 DAV: 4 -0.637249363264E+03 0.22186E+01 -0.60621E+00 1920 0.452E+00 0.166E+01 DAV: 5 -0.643718879796E+03 -0.64695E+01 -0.74716E+01 1824 0.601E+00 0.229E+01 DAV: 6 -0.636910539496E+03 0.68083E+01 -0.73833E+01 1856 0.494E+00 0.277E+00 DAV: 7 -0.637005753593E+03 -0.95214E-01 -0.31916E+00 1600 0.162E+00 0.608E+00 DAV: 8 -0.636946489134E+03 0.59264E-01 -0.32702E+00 1696 0.843E-01 0.268E+00 DAV: 9 -0.636874188690E+03 0.72300E-01 -0.45076E-02 1600 0.472E-01 0.247E+00 DAV: 10 -0.636737690305E+03 0.13650E+00 -0.85608E-02 1888 0.601E-01 0.184E+00 DAV: 11 -0.636669466686E+03 0.68224E-01 -0.45084E-02 1632 0.402E-01 0.154E+00 DAV: 12 -0.636631492152E+03 0.37975E-01 -0.21591E-02 1760 0.277E-01 0.132E+00 DAV: 13 -0.636607568148E+03 0.23924E-01 -0.14072E-02 1824 0.184E-01 0.119E+00 DAV: 14 -0.636556331468E+03 0.51237E-01 -0.89213E-02 1920 0.436E-01 0.461E-01 DAV: 15 -0.636557859437E+03 -0.15280E-02 -0.41542E-02 1664 0.173E-01 0.820E-01 DAV: 16 -0.636558152624E+03 -0.29319E-03 -0.12621E-03 1664 0.472E-02 0.865E-01 DAV: 17 -0.636557603333E+03 0.54929E-03 -0.40852E-04 1120 0.122E-02 0.782E-01 DAV: 18 -0.636557728642E+03 -0.12531E-03 -0.31060E-05 960 0.580E-03 0.802E-01 DAV: 19 -0.636556700666E+03 0.10280E-02 -0.27979E-03 1408 0.295E-02 0.586E-01 DAV: 20 -0.636573212063E+03 -0.16511E-01 -0.92033E-02 1920 0.239E-01 0.232E+00 DAV: 21 -0.636563082886E+03 0.10129E-01 -0.45866E-02 1600 0.110E-01 0.126E+00 DAV: 22 -0.636563575460E+03 -0.49257E-03 -0.83065E-04 1536 0.397E-02 0.124E+00 DAV: 23 -0.636561599793E+03 0.19757E-02 -0.31130E-03 1472 0.564E-02 0.919E-01 DAV: 24 -0.636563561861E+03 -0.19621E-02 -0.27427E-03 1600 0.326E-02 0.116E+00 DAV: 25 -0.636559622189E+03 0.39397E-02 -0.23393E-02 1696 0.612E-02 0.444E-01 DAV: 26 -0.636559355609E+03 0.26658E-03 -0.10482E-03 1536 0.447E-02 0.311E-01 DAV: 27 -0.636559743342E+03 -0.38773E-03 -0.53397E-03 1504 0.435E-02 0.288E-01 DAV: 28 -0.636559687447E+03 0.55895E-04 -0.13845E-03 1600 0.501E-02 0.139E-01 DAV: 29 -0.636559737437E+03 -0.49990E-04 -0.80738E-05 1248 0.155E-02 2 F= -.64619545E+03 E0= -.64617055E+03 d E =0.117754E+02 trial-energy change: 11.775443 1 .order 13.914003 -13.989259 41.817266 step: 0.2989(harm= 0.2507) dis= 0.06526 next Energy= -660.118342 (dE=-0.215E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.648711652837E+03 -0.12152E+02 -0.97263E+02 1408 0.565E+01 0.463E+01 DAV: 2 -0.653566907011E+03 -0.48553E+01 -0.89105E+01 1792 0.126E+01 0.253E+01 DAV: 3 -0.651243863585E+03 0.23230E+01 -0.73054E+00 1824 0.445E+00 0.199E+01 DAV: 4 -0.652124267751E+03 -0.88040E+00 -0.35187E+01 1920 0.500E+00 0.157E+01 DAV: 5 -0.651855607467E+03 0.26866E+00 -0.84934E+00 1664 0.296E+00 0.984E+00 DAV: 6 -0.651561063508E+03 0.29454E+00 -0.81142E-01 1664 0.947E-01 0.823E+00 DAV: 7 -0.651782975420E+03 -0.22191E+00 -0.81891E+00 1792 0.152E+00 0.109E+01 DAV: 8 -0.651983333624E+03 -0.20036E+00 -0.21065E+00 1696 0.233E+00 0.892E+00 DAV: 9 -0.651960262004E+03 0.23072E-01 -0.16478E+00 1600 0.158E+00 0.894E+00 DAV: 10 -0.651861738246E+03 0.98524E-01 -0.19589E+00 1632 0.114E+00 0.479E+00 DAV: 11 -0.651520309716E+03 0.34143E+00 -0.43114E+00 2048 0.141E+00 0.947E+00 DAV: 12 -0.651401138733E+03 0.11917E+00 -0.10052E-01 1600 0.527E-01 0.895E+00 DAV: 13 -0.651279537866E+03 0.12160E+00 -0.13336E+00 1664 0.747E-01 0.382E+00 DAV: 14 -0.650991185525E+03 0.28835E+00 -0.14989E-01 2144 0.714E-01 0.395E+00 DAV: 15 -0.650851315284E+03 0.13987E+00 -0.67162E-02 1824 0.490E-01 0.404E+00 DAV: 16 -0.650715697353E+03 0.13562E+00 -0.12154E-01 1792 0.466E-01 0.276E+00 DAV: 17 -0.650539755305E+03 0.17594E+00 -0.42605E-01 1920 0.755E-01 0.201E+00 DAV: 18 -0.650537273392E+03 0.24819E-02 -0.23361E-02 1600 0.220E-01 0.192E+00 DAV: 19 -0.650543516651E+03 -0.62433E-02 -0.13851E-03 1888 0.429E-02 0.199E+00 DAV: 20 -0.650553085794E+03 -0.95691E-02 -0.20106E-03 1632 0.528E-02 0.206E+00 DAV: 21 -0.650553053669E+03 0.32125E-04 -0.93599E-05 1280 0.155E-02 3 F= -.66017068E+03 E0= -.66014277E+03 d E =-.219978E+01 curvature: -0.12 expect dE=-0.722E+00 dE for cont linesearch -0.465E-03 trial: gam= 0.42953 g(F)= 0.578E+01 g(S)= 0.000E+00 ort =-0.228E+00 (trialstep = 0.860E+00) search vector abs. value= 0.817E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.651444416193E+03 -0.89133E+00 -0.47906E+02 1408 0.402E+01 0.158E+01 DAV: 2 -0.652562256949E+03 -0.11178E+01 -0.24478E+01 1728 0.777E+00 0.108E+01 DAV: 3 -0.653147211550E+03 -0.58495E+00 -0.46623E+01 1888 0.435E+00 0.725E+00 DAV: 4 -0.652352887724E+03 0.79432E+00 -0.13199E+00 1760 0.213E+00 0.483E+00 DAV: 5 -0.652006707368E+03 0.34618E+00 -0.50134E+00 1632 0.250E+00 0.646E+00 DAV: 6 -0.651820868649E+03 0.18584E+00 -0.14383E+00 1696 0.860E-01 0.386E+00 DAV: 7 -0.651774275310E+03 0.46593E-01 -0.10806E+00 1792 0.526E-01 0.279E+00 DAV: 8 -0.651745185884E+03 0.29089E-01 -0.25002E-01 1568 0.531E-01 0.176E+00 DAV: 9 -0.651737261755E+03 0.79241E-02 -0.18353E-01 1728 0.389E-01 0.147E+00 DAV: 10 -0.651793157348E+03 -0.55896E-01 -0.73370E-01 1728 0.539E-01 0.195E+00 DAV: 11 -0.651736288795E+03 0.56869E-01 -0.31367E-02 1696 0.335E-01 0.105E+00 DAV: 12 -0.651734531036E+03 0.17578E-02 -0.75985E-02 1856 0.223E-01 0.102E+00 DAV: 13 -0.651733388332E+03 0.11427E-02 -0.34628E-02 1728 0.133E-01 0.478E-01 DAV: 14 -0.651734160139E+03 -0.77181E-03 -0.51942E-03 1568 0.907E-02 0.131E-01 DAV: 15 -0.651736698451E+03 -0.25383E-02 -0.64537E-03 1600 0.753E-02 0.551E-01 DAV: 16 -0.651736150100E+03 0.54835E-03 -0.28421E-03 1472 0.458E-02 0.110E-01 DAV: 17 -0.651737690771E+03 -0.15407E-02 -0.24379E-03 1408 0.422E-02 0.275E-01 DAV: 18 -0.651737973663E+03 -0.28289E-03 -0.98309E-04 1408 0.334E-02 0.321E-02 DAV: 19 -0.651738427910E+03 -0.45425E-03 -0.12150E-04 1216 0.146E-02 0.296E-02 DAV: 20 -0.651738708832E+03 -0.28092E-03 -0.76365E-05 1088 0.892E-03 0.302E-02 DAV: 21 -0.651738915083E+03 -0.20625E-03 -0.43441E-05 1120 0.661E-03 0.460E-02 DAV: 22 -0.651738945950E+03 -0.30867E-04 -0.17944E-05 1120 0.415E-03 4 F= -.66145872E+03 E0= -.66143289E+03 d E =-.128804E+01 trial-energy change: -1.288042 1 .order -1.584949 -4.885621 1.715722 step: 0.5860(harm= 0.6363) dis= 0.11039 next Energy= -661.741519 (dE=-0.157E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.652135218324E+03 -0.39630E+00 -0.50565E+01 1408 0.129E+01 0.736E+00 DAV: 2 -0.653126988871E+03 -0.99177E+00 -0.30080E+01 1760 0.438E+00 0.541E+00 DAV: 3 -0.652217569029E+03 0.90942E+00 -0.15157E+00 1696 0.234E+00 0.336E+00 DAV: 4 -0.652203783822E+03 0.13785E-01 -0.14477E+00 1632 0.120E+00 0.272E+00 DAV: 5 -0.652273549895E+03 -0.69766E-01 -0.48682E+00 1600 0.139E+00 0.618E+00 DAV: 6 -0.652093297850E+03 0.18025E+00 -0.62706E-01 1632 0.541E-01 0.349E+00 DAV: 7 -0.652041294083E+03 0.52004E-01 -0.84862E-01 1696 0.492E-01 0.370E+00 DAV: 8 -0.652006353146E+03 0.34941E-01 -0.65636E-01 1728 0.435E-01 0.102E+00 DAV: 9 -0.651993678217E+03 0.12675E-01 -0.51084E-02 1792 0.331E-01 0.103E+00 DAV: 10 -0.651992415663E+03 0.12626E-02 -0.49682E-02 1568 0.203E-01 0.897E-01 DAV: 11 -0.651986398115E+03 0.60175E-02 -0.63624E-03 1600 0.134E-01 0.494E-01 DAV: 12 -0.651986091981E+03 0.30613E-03 -0.25857E-02 1792 0.977E-02 0.438E-01 DAV: 13 -0.651984582046E+03 0.15099E-02 -0.62368E-03 1536 0.825E-02 0.200E-01 DAV: 14 -0.651984441419E+03 0.14063E-03 -0.16203E-03 1600 0.500E-02 0.139E-01 DAV: 15 -0.651984574199E+03 -0.13278E-03 -0.83165E-04 1376 0.286E-02 0.943E-02 DAV: 16 -0.651984628009E+03 -0.53810E-04 -0.72503E-04 1344 0.255E-02 5 F= -.66167366E+03 E0= -.66164496E+03 d E =-.150298E+01 curvature: -0.43 expect dE=-0.301E+01 dE for cont linesearch -0.775E-02 trial: gam= 1.03212 g(F)= 0.694E+01 g(S)= 0.000E+00 ort = 0.382E+00 (trialstep = 0.400E+00) search vector abs. value= 0.164E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.653389673050E+03 -0.14051E+01 -0.15423E+02 1408 0.231E+01 0.971E+00 DAV: 2 -0.654454609625E+03 -0.10649E+01 -0.15029E+01 1632 0.464E+00 0.148E+01 DAV: 3 -0.654222243249E+03 0.23237E+00 -0.39962E+01 1984 0.279E+00 0.545E+00 DAV: 4 -0.653988594906E+03 0.23365E+00 -0.88751E-01 1600 0.120E+00 0.618E+00 DAV: 5 -0.653969466442E+03 0.19128E-01 -0.29976E+00 1728 0.829E-01 0.389E+00 DAV: 6 -0.653732955730E+03 0.23651E+00 -0.73675E-01 1664 0.139E+00 0.284E+00 DAV: 7 -0.653711987510E+03 0.20968E-01 -0.73811E-01 1664 0.664E-01 0.161E+00 DAV: 8 -0.653722378402E+03 -0.10391E-01 -0.25122E-01 1536 0.350E-01 0.356E+00 DAV: 9 -0.653747844162E+03 -0.25466E-01 -0.14421E+00 1856 0.512E-01 0.216E+00 DAV: 10 -0.653696470506E+03 0.51374E-01 -0.12853E-02 1600 0.270E-01 0.171E+00 DAV: 11 -0.653672910065E+03 0.23560E-01 -0.91821E-03 1792 0.170E-01 0.930E-01 DAV: 12 -0.653672946537E+03 -0.36472E-04 -0.32694E-03 1664 0.819E-02 0.105E+00 DAV: 13 -0.653665305632E+03 0.76409E-02 -0.70299E-03 1664 0.164E-01 0.760E-01 DAV: 14 -0.653662569665E+03 0.27360E-02 -0.50941E-03 1632 0.850E-02 0.274E-01 DAV: 15 -0.653662973213E+03 -0.40355E-03 -0.15010E-02 1664 0.980E-02 0.252E-01 DAV: 16 -0.653663076153E+03 -0.10294E-03 -0.15631E-03 1600 0.428E-02 0.176E-01 DAV: 17 -0.653663212451E+03 -0.13630E-03 -0.12986E-03 1344 0.283E-02 0.194E-01 DAV: 18 -0.653663422960E+03 -0.21051E-03 -0.33697E-04 1344 0.239E-02 0.149E-01 DAV: 19 -0.653663549838E+03 -0.12688E-03 -0.14197E-04 1216 0.175E-02 0.419E-02 DAV: 20 -0.653663680133E+03 -0.13029E-03 -0.99461E-05 1088 0.115E-02 0.549E-02 DAV: 21 -0.653663848434E+03 -0.16830E-03 -0.59454E-05 1088 0.970E-03 0.520E-02 DAV: 22 -0.653663964202E+03 -0.11577E-03 -0.17565E-04 1088 0.107E-02 0.469E-02 DAV: 23 -0.653663997368E+03 -0.33165E-04 -0.26283E-05 1088 0.760E-03 6 F= -.66339370E+03 E0= -.66336869E+03 d E =-.172004E+01 trial-energy change: -1.720043 1 .order -1.733841 -2.935218 -0.532465 step: 0.4927(harm= 0.4888) dis= 0.13180 next Energy= -663.455145 (dE=-0.178E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.653704194460E+03 -0.40230E-01 -0.82047E+00 1472 0.536E+00 0.219E+00 DAV: 2 -0.654122316978E+03 -0.41812E+00 -0.50503E+00 1824 0.139E+00 0.749E+00 DAV: 3 -0.653723944550E+03 0.39837E+00 -0.25086E+00 1888 0.785E-01 0.137E+00 DAV: 4 -0.653770042920E+03 -0.46098E-01 -0.59490E-01 1952 0.634E-01 0.201E+00 DAV: 5 -0.653718230657E+03 0.51812E-01 -0.51488E-02 1792 0.416E-01 0.529E-01 DAV: 6 -0.653719680195E+03 -0.14495E-02 -0.68340E-02 1600 0.260E-01 0.537E-01 DAV: 7 -0.653717708652E+03 0.19715E-02 -0.17104E-02 1664 0.139E-01 0.232E-01 DAV: 8 -0.653717733622E+03 -0.24970E-04 -0.22856E-03 1472 0.633E-02 0.973E-02 DAV: 9 -0.653717816880E+03 -0.83258E-04 -0.31892E-04 1344 0.249E-02 7 F= -.66345323E+03 E0= -.66342872E+03 d E =-.177957E+01 curvature: -0.55 expect dE=-0.222E+01 dE for cont linesearch -0.174E-04 trial: gam= 0.61370 g(F)= 0.406E+01 g(S)= 0.000E+00 ort =-0.229E-01 (trialstep = 0.419E+00) search vector abs. value= 0.102E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.654424078459E+03 -0.70634E+00 -0.20170E+02 1408 0.268E+01 0.115E+01 DAV: 2 -0.655670167719E+03 -0.12461E+01 -0.16671E+01 1664 0.461E+00 0.170E+01 DAV: 3 -0.655272454008E+03 0.39771E+00 -0.52094E+01 2144 0.278E+00 0.511E+00 DAV: 4 -0.655127141523E+03 0.14531E+00 -0.45885E-01 1568 0.111E+00 0.360E+00 DAV: 5 -0.655024312974E+03 0.10283E+00 -0.82690E-01 1536 0.103E+00 0.257E+00 DAV: 6 -0.654921211191E+03 0.10310E+00 -0.83560E-02 1696 0.536E-01 0.218E+00 DAV: 7 -0.654872404793E+03 0.48806E-01 -0.15210E-01 1632 0.477E-01 0.373E+00 DAV: 8 -0.654849083465E+03 0.23321E-01 -0.44203E-02 1728 0.177E-01 0.247E+00 DAV: 9 -0.654845311075E+03 0.37724E-02 -0.22231E-02 1696 0.114E-01 0.331E+00 DAV: 10 -0.654807632804E+03 0.37678E-01 -0.27495E-02 1792 0.155E-01 0.254E+00 DAV: 11 -0.654765946875E+03 0.41686E-01 -0.59102E-01 2016 0.745E-01 0.457E+00 DAV: 12 -0.654731370397E+03 0.34576E-01 -0.45054E-02 1600 0.211E-01 0.343E+00 DAV: 13 -0.654715042614E+03 0.16328E-01 -0.40344E-02 1696 0.917E-02 0.211E+00 DAV: 14 -0.654714670173E+03 0.37244E-03 -0.15260E-01 2080 0.202E-01 0.130E+00 DAV: 15 -0.654703731377E+03 0.10939E-01 -0.35415E-02 1664 0.128E-01 0.664E-01 DAV: 16 -0.654701411310E+03 0.23201E-02 -0.12834E-02 1568 0.775E-02 0.199E-01 DAV: 17 -0.654701582427E+03 -0.17112E-03 -0.47969E-04 1408 0.373E-02 0.159E-01 DAV: 18 -0.654702099259E+03 -0.51683E-03 -0.65617E-04 1472 0.338E-02 0.264E-01 DAV: 19 -0.654701839316E+03 0.25994E-03 -0.38021E-03 1216 0.386E-02 0.993E-02 DAV: 20 -0.654701895121E+03 -0.55805E-04 -0.12835E-04 1312 0.136E-02 8 F= -.66442350E+03 E0= -.66440238E+03 d E =-.970271E+00 trial-energy change: -0.970271 1 .order -0.949847 -1.692481 -0.207212 step: 0.4721(harm= 0.4770) dis= 0.08775 next Energy= -664.436769 (dE=-0.984E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.654714400091E+03 -0.12561E-01 -0.32993E+00 1472 0.343E+00 0.146E+00 DAV: 2 -0.654885478897E+03 -0.17108E+00 -0.19630E+00 1696 0.792E-01 0.608E+00 DAV: 3 -0.654722788155E+03 0.16269E+00 -0.16629E+00 1952 0.491E-01 0.127E+00 DAV: 4 -0.654730526978E+03 -0.77388E-02 -0.37105E-01 1824 0.392E-01 0.930E-01 DAV: 5 -0.654718720524E+03 0.11806E-01 -0.29487E-02 1760 0.214E-01 0.404E-01 DAV: 6 -0.654719940162E+03 -0.12196E-02 -0.33741E-02 1728 0.162E-01 0.605E-01 DAV: 7 -0.654718054572E+03 0.18856E-02 -0.35281E-02 1664 0.100E-01 0.198E-01 DAV: 8 -0.654718079920E+03 -0.25348E-04 -0.62215E-04 1376 0.346E-02 9 F= -.66443703E+03 E0= -.66441688E+03 d E =-.983798E+00 curvature: -0.60 expect dE=-0.135E+01 dE for cont linesearch -0.767E-05 trial: gam= 0.43728 g(F)= 0.226E+01 g(S)= 0.000E+00 ort = 0.114E-01 (trialstep = 0.429E+00) search vector abs. value= 0.422E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.655057434108E+03 -0.33938E+00 -0.10697E+02 1408 0.195E+01 0.846E+00 DAV: 2 -0.655839681222E+03 -0.78225E+00 -0.10890E+01 1664 0.356E+00 0.114E+01 DAV: 3 -0.655558745896E+03 0.28094E+00 -0.27654E+01 2208 0.223E+00 0.366E+00 DAV: 4 -0.655448267183E+03 0.11048E+00 -0.25761E-01 1632 0.811E-01 0.276E+00 DAV: 5 -0.655307804617E+03 0.14046E+00 -0.22134E-01 1600 0.784E-01 0.179E+00 DAV: 6 -0.655267286295E+03 0.40518E-01 -0.27766E-02 1600 0.334E-01 0.166E+00 DAV: 7 -0.655234268843E+03 0.33017E-01 -0.12761E-02 1792 0.277E-01 0.223E+00 DAV: 8 -0.655199052277E+03 0.35217E-01 -0.29561E-02 1856 0.215E-01 0.139E+00 DAV: 9 -0.655166461331E+03 0.32591E-01 -0.12332E-01 1920 0.441E-01 0.161E+00 DAV: 10 -0.655166349427E+03 0.11190E-03 -0.12056E-01 1664 0.236E-01 0.914E-01 DAV: 11 -0.655158760662E+03 0.75888E-02 -0.45559E-02 1664 0.185E-01 0.764E-01 DAV: 12 -0.655160415626E+03 -0.16550E-02 -0.25006E-02 1952 0.133E-01 0.692E-01 DAV: 13 -0.655159417205E+03 0.99842E-03 -0.82207E-04 1568 0.406E-02 0.595E-01 DAV: 14 -0.655157219686E+03 0.21975E-02 -0.51233E-03 1600 0.660E-02 0.283E-02 DAV: 15 -0.655157593255E+03 -0.37357E-03 -0.23486E-04 1408 0.261E-02 0.812E-02 DAV: 16 -0.655157720841E+03 -0.12759E-03 -0.20185E-04 1120 0.161E-02 0.894E-02 DAV: 17 -0.655157869386E+03 -0.14855E-03 -0.22773E-04 1152 0.136E-02 0.551E-02 DAV: 18 -0.655158003194E+03 -0.13381E-03 -0.51664E-05 1088 0.957E-03 0.318E-02 DAV: 19 -0.655158095397E+03 -0.92203E-04 -0.55228E-05 1088 0.700E-03 10 F= -.66486811E+03 E0= -.66485118E+03 d E =-.431075E+00 trial-energy change: -0.431075 1 .order -0.432501 -0.971013 0.106011 step: 0.3871(harm= 0.3871) dis= 0.03343 next Energy= -664.874748 (dE=-0.438E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.655163231785E+03 -0.52286E-02 -0.10378E+00 1536 0.192E+00 0.979E-01 DAV: 2 -0.655242570903E+03 -0.79339E-01 -0.24705E-01 1792 0.695E-01 0.188E+00 DAV: 3 -0.655166481208E+03 0.76090E-01 -0.47812E-02 1856 0.468E-01 0.791E-01 DAV: 4 -0.655190330254E+03 -0.23849E-01 -0.23496E-01 1760 0.324E-01 0.299E+00 DAV: 5 -0.655165260080E+03 0.25070E-01 -0.31898E-01 1824 0.244E-01 0.751E-01 DAV: 6 -0.655163213395E+03 0.20467E-02 -0.13492E-02 1440 0.973E-02 0.341E-01 DAV: 7 -0.655162674689E+03 0.53871E-03 -0.11712E-03 1504 0.569E-02 0.104E-01 DAV: 8 -0.655162734526E+03 -0.59837E-04 -0.57075E-04 1248 0.248E-02 11 F= -.66487374E+03 E0= -.66485541E+03 d E =-.436712E+00 curvature: -0.36 expect dE=-0.625E+00 dE for cont linesearch -0.470E-04 trial: gam= 0.74624 g(F)= 0.173E+01 g(S)= 0.000E+00 ort =-0.234E-01 (trialstep = 0.421E+00) search vector abs. value= 0.405E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.655452195919E+03 -0.28952E+00 -0.11225E+02 1408 0.200E+01 0.542E+00 DAV: 2 -0.656256120060E+03 -0.80392E+00 -0.98994E+00 1728 0.343E+00 0.982E+00 DAV: 3 -0.655815978375E+03 0.44014E+00 -0.13624E+01 1984 0.155E+00 0.278E+00 DAV: 4 -0.655758641745E+03 0.57337E-01 -0.11581E-01 1632 0.624E-01 0.209E+00 DAV: 5 -0.655678655393E+03 0.79986E-01 -0.14074E-01 1568 0.663E-01 0.120E+00 DAV: 6 -0.655659610021E+03 0.19045E-01 -0.25772E-02 1664 0.273E-01 0.703E-01 DAV: 7 -0.655656854905E+03 0.27551E-02 -0.21760E-02 1696 0.123E-01 0.565E-01 DAV: 8 -0.655653499791E+03 0.33551E-02 -0.63016E-03 1632 0.117E-01 0.329E-01 DAV: 9 -0.655653322126E+03 0.17767E-03 -0.32860E-03 1536 0.992E-02 0.294E-01 DAV: 10 -0.655653636116E+03 -0.31399E-03 -0.15132E-03 1632 0.722E-02 0.475E-01 DAV: 11 -0.655652960701E+03 0.67541E-03 -0.25067E-03 1536 0.495E-02 0.139E-01 DAV: 12 -0.655652925643E+03 0.35059E-04 -0.16578E-04 1280 0.224E-02 12 F= -.66535384E+03 E0= -.66533820E+03 d E =-.480101E+00 trial-energy change: -0.480101 1 .order -0.478266 -0.720776 -0.235755 step: 0.6188(harm= 0.6254) dis= 0.04835 next Energy= -665.409480 (dE=-0.536E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.655672329968E+03 -0.19369E-01 -0.24823E+01 1408 0.939E+00 0.265E+00 DAV: 2 -0.656163793452E+03 -0.49146E+00 -0.57925E+00 1696 0.175E+00 0.907E+00 DAV: 3 -0.655734456855E+03 0.42934E+00 -0.49188E+00 1920 0.837E-01 0.149E+00 DAV: 4 -0.655729254982E+03 0.52019E-02 -0.64512E-02 1664 0.374E-01 0.126E+00 DAV: 5 -0.655719636318E+03 0.96187E-02 -0.19864E-02 1664 0.254E-01 0.843E-01 DAV: 6 -0.655713978737E+03 0.56576E-02 -0.92793E-02 1728 0.199E-01 0.180E-01 DAV: 7 -0.655713971784E+03 0.69532E-05 -0.19568E-03 1568 0.697E-02 0.202E-01 DAV: 8 -0.655713773708E+03 0.19808E-03 -0.12632E-03 1344 0.406E-02 0.669E-02 DAV: 9 -0.655713800425E+03 -0.26718E-04 -0.13485E-04 1248 0.222E-02 13 F= -.66540937E+03 E0= -.66539409E+03 d E =-.535624E+00 curvature: -0.74 expect dE=-0.225E+01 dE for cont linesearch -0.138E-05 trial: gam= 1.74337 g(F)= 0.305E+01 g(S)= 0.000E+00 ort = 0.275E-02 (trialstep = 0.121E+00) search vector abs. value= 0.154E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.655983777480E+03 -0.27000E+00 -0.38233E+01 1408 0.116E+01 0.193E+00 DAV: 2 -0.656253526678E+03 -0.26975E+00 -0.30778E+00 1664 0.184E+00 0.831E+00 DAV: 3 -0.656066947253E+03 0.18658E+00 -0.36330E+00 1984 0.593E-01 0.158E+00 DAV: 4 -0.656061707733E+03 0.52395E-02 -0.18530E-02 1600 0.277E-01 0.115E+00 DAV: 5 -0.656052863929E+03 0.88438E-02 -0.44607E-02 1664 0.308E-01 0.343E-01 DAV: 6 -0.656052735281E+03 0.12865E-03 -0.62133E-03 1696 0.139E-01 0.383E-01 DAV: 7 -0.656052215300E+03 0.51998E-03 -0.77302E-04 1536 0.470E-02 0.115E-01 DAV: 8 -0.656052188931E+03 0.26369E-04 -0.54863E-04 1408 0.315E-02 14 F= -.66574206E+03 E0= -.66572881E+03 d E =-.332691E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.332691 1 .order -0.333423 -0.370848 -0.295998 step: 0.4852(harm= 0.6009) dis= 0.06860 next Energy= -666.328057 (dE=-0.919E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.655936213818E+03 0.11600E+00 -0.34283E+02 1408 0.348E+01 0.548E+00 DAV: 2 -0.656847018565E+03 -0.91080E+00 -0.10682E+01 1664 0.543E+00 0.864E+00 DAV: 3 -0.656824953482E+03 0.22065E-01 -0.13079E+01 1952 0.160E+00 0.391E+00 DAV: 4 -0.656714242199E+03 0.11071E+00 -0.17777E-01 1664 0.801E-01 0.274E+00 DAV: 5 -0.656613170485E+03 0.10107E+00 -0.42779E-01 1600 0.113E+00 0.744E-01 DAV: 6 -0.656619110994E+03 -0.59405E-02 -0.55389E-02 1632 0.404E-01 0.179E+00 DAV: 7 -0.656618947249E+03 0.16374E-03 -0.47251E-02 1824 0.293E-01 0.688E-01 DAV: 8 -0.656613298939E+03 0.56483E-02 -0.45913E-03 1600 0.131E-01 0.611E-01 DAV: 9 -0.656608630202E+03 0.46687E-02 -0.17167E-03 1984 0.930E-02 0.296E-01 DAV: 10 -0.656608091860E+03 0.53834E-03 -0.10694E-03 1600 0.615E-02 0.103E-01 DAV: 11 -0.656608239318E+03 -0.14746E-03 -0.17763E-04 1408 0.227E-02 0.415E-02 DAV: 12 -0.656608607644E+03 -0.36833E-03 -0.12788E-04 1152 0.217E-02 0.144E-01 DAV: 13 -0.656608664857E+03 -0.57213E-04 -0.63508E-05 1152 0.176E-02 15 F= -.66628027E+03 E0= -.66627199E+03 d E =-.870909E+00 curvature: -1.42 expect dE=-0.193E+01 dE for cont linesearch -0.259E-01 ZBRENT: extrapolating opt : 0.5858 next Energy= -666.306866 (dE=-0.897E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656593216446E+03 0.15391E-01 -0.26222E+01 1408 0.962E+00 0.160E+00 DAV: 2 -0.656658869112E+03 -0.65653E-01 -0.63806E-01 1664 0.146E+00 0.214E+00 DAV: 3 -0.656667805916E+03 -0.89368E-02 -0.12470E-01 1984 0.452E-01 0.124E+00 DAV: 4 -0.656652623742E+03 0.15182E-01 -0.16553E-02 1824 0.237E-01 0.901E-01 DAV: 5 -0.656643762548E+03 0.88612E-02 -0.33722E-02 1824 0.312E-01 0.907E-01 DAV: 6 -0.656642531558E+03 0.12310E-02 -0.97932E-03 1792 0.160E-01 0.396E-01 DAV: 7 -0.656640907785E+03 0.16238E-02 -0.85780E-04 1472 0.600E-02 0.135E-01 DAV: 8 -0.656640802724E+03 0.10506E-03 -0.22406E-04 1376 0.293E-02 0.561E-02 DAV: 9 -0.656640879606E+03 -0.76883E-04 -0.55480E-05 1088 0.163E-02 16 F= -.66630733E+03 E0= -.66629958E+03 d E =-.897963E+00 curvature: -1.46 expect dE=-0.251E+01 dE for cont linesearch -0.202E-05 trial: gam= 0.50431 g(F)= 0.172E+01 g(S)= 0.000E+00 ort = 0.460E-02 (trialstep = 0.214E+00) search vector abs. value= 0.563E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656864668746E+03 -0.22387E+00 -0.42024E+01 1408 0.122E+01 0.337E+00 DAV: 2 -0.656960654978E+03 -0.95986E-01 -0.10802E+00 1664 0.186E+00 0.125E+00 DAV: 3 -0.656981023834E+03 -0.20369E-01 -0.11714E-01 1888 0.622E-01 0.110E+00 DAV: 4 -0.656954027217E+03 0.26997E-01 -0.48288E-02 1856 0.344E-01 0.634E-01 DAV: 5 -0.656975900720E+03 -0.21874E-01 -0.43744E-02 1856 0.336E-01 0.335E+00 DAV: 6 -0.656952030545E+03 0.23870E-01 -0.34638E-02 1920 0.342E-01 0.475E-01 DAV: 7 -0.656954568482E+03 -0.25379E-02 -0.52039E-03 1664 0.104E-01 0.512E-01 DAV: 8 -0.656952386115E+03 0.21824E-02 -0.64807E-04 1696 0.499E-02 0.466E-01 DAV: 9 -0.656950677140E+03 0.17090E-02 -0.38037E-04 1600 0.352E-02 0.417E-01 DAV: 10 -0.656948549635E+03 0.21275E-02 -0.27777E-04 1408 0.422E-02 0.332E-01 DAV: 11 -0.656947601399E+03 0.94824E-03 -0.25530E-04 1440 0.303E-02 0.245E-01 DAV: 12 -0.656947130484E+03 0.47092E-03 -0.36331E-05 1088 0.202E-02 0.172E-01 DAV: 13 -0.656946819986E+03 0.31050E-03 -0.12621E-04 1280 0.335E-02 0.276E-02 DAV: 14 -0.656946882775E+03 -0.62790E-04 -0.71747E-05 1344 0.146E-02 17 F= -.66659985E+03 E0= -.66659385E+03 d E =-.292519E+00 trial-energy change: -0.292519 1 .order -0.291588 -0.369016 -0.214160 step: 0.4879(harm= 0.5104) dis= 0.03897 next Energy= -666.738634 (dE=-0.431E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.656972528008E+03 -0.25708E-01 -0.68635E+01 1408 0.156E+01 0.441E+00 DAV: 2 -0.657126584649E+03 -0.15406E+00 -0.17646E+00 1664 0.238E+00 0.133E+00 DAV: 3 -0.657114083716E+03 0.12501E-01 -0.56007E-02 1728 0.476E-01 0.798E-01 DAV: 4 -0.657118562194E+03 -0.44785E-02 -0.41562E-02 1888 0.410E-01 0.670E-01 DAV: 5 -0.657111869569E+03 0.66926E-02 -0.15828E-02 1792 0.224E-01 0.413E-01 DAV: 6 -0.657107881158E+03 0.39884E-02 -0.90293E-03 1728 0.148E-01 0.195E-01 DAV: 7 -0.657107157105E+03 0.72405E-03 -0.10962E-03 1600 0.618E-02 0.849E-02 DAV: 8 -0.657107138447E+03 0.18658E-04 -0.27318E-04 1344 0.381E-02 18 F= -.66674286E+03 E0= -.66673881E+03 d E =-.435526E+00 curvature: -0.83 expect dE=-0.147E+01 dE for cont linesearch -0.249E-03 trial: gam= 0.96181 g(F)= 0.177E+01 g(S)= 0.000E+00 ort = 0.411E-01 (trialstep = 0.215E+00) search vector abs. value= 0.706E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.657353806054E+03 -0.24665E+00 -0.46513E+01 1408 0.128E+01 0.312E+00 DAV: 2 -0.657447538673E+03 -0.93733E-01 -0.11722E+00 1664 0.197E+00 0.135E+00 DAV: 3 -0.657439147243E+03 0.83914E-02 -0.41945E-02 1664 0.413E-01 0.569E-01 DAV: 4 -0.657437333973E+03 0.18133E-02 -0.16532E-02 1632 0.252E-01 0.291E-01 DAV: 5 -0.657437260684E+03 0.73289E-04 -0.34884E-03 1824 0.118E-01 0.197E-01 DAV: 6 -0.657436955170E+03 0.30551E-03 -0.17673E-03 1792 0.773E-02 0.900E-02 DAV: 7 -0.657437002831E+03 -0.47661E-04 -0.22646E-04 1408 0.289E-02 19 F= -.66705698E+03 E0= -.66705471E+03 d E =-.314121E+00 trial-energy change: -0.314121 1 .order -0.314548 -0.388009 -0.241087 step: 0.5667(harm= 0.5667) dis= 0.05483 next Energy= -667.255206 (dE=-0.512E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.657424898127E+03 0.12057E-01 -0.12536E+02 1408 0.210E+01 0.521E+00 DAV: 2 -0.657684702463E+03 -0.25980E+00 -0.31722E+00 1664 0.323E+00 0.220E+00 DAV: 3 -0.657661779651E+03 0.22923E-01 -0.11914E-01 1728 0.694E-01 0.951E-01 DAV: 4 -0.657656841230E+03 0.49384E-02 -0.43598E-02 1600 0.410E-01 0.408E-01 DAV: 5 -0.657656472009E+03 0.36922E-03 -0.66888E-03 1728 0.189E-01 0.197E-01 DAV: 6 -0.657656810419E+03 -0.33841E-03 -0.22940E-03 1568 0.876E-02 0.931E-02 DAV: 7 -0.657657026513E+03 -0.21609E-03 -0.25653E-04 1344 0.407E-02 0.602E-02 DAV: 8 -0.657657313844E+03 -0.28733E-03 -0.23763E-04 1344 0.330E-02 0.293E-02 DAV: 9 -0.657657501372E+03 -0.18753E-03 -0.55341E-05 1120 0.154E-02 0.164E-02 DAV: 10 -0.657657722025E+03 -0.22065E-03 -0.37946E-05 1088 0.134E-02 0.949E-03 DAV: 11 -0.657657918830E+03 -0.19680E-03 -0.38244E-05 1120 0.127E-02 0.657E-03 DAV: 12 -0.657658087108E+03 -0.16828E-03 -0.34839E-05 1088 0.129E-02 0.462E-03 DAV: 13 -0.657658182307E+03 -0.95199E-04 -0.23854E-05 1120 0.958E-03 20 F= -.66725179E+03 E0= -.66725034E+03 d E =-.508931E+00 curvature: -1.11 expect dE=-0.172E+01 dE for cont linesearch -0.848E-04 trial: gam= 0.94638 g(F)= 0.155E+01 g(S)= 0.000E+00 ort =-0.233E-01 (trialstep = 0.257E+00) search vector abs. value= 0.783E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.657813554864E+03 -0.15547E+00 -0.66042E+01 1408 0.153E+01 0.362E+00 DAV: 2 -0.657952082318E+03 -0.13853E+00 -0.16744E+00 1632 0.233E+00 0.121E+00 DAV: 3 -0.657938272938E+03 0.13809E-01 -0.55920E-02 1760 0.480E-01 0.589E-01 DAV: 4 -0.657934194601E+03 0.40783E-02 -0.20146E-02 1600 0.289E-01 0.242E-01 DAV: 5 -0.657933709406E+03 0.48519E-03 -0.40884E-03 1760 0.148E-01 0.119E-01 DAV: 6 -0.657933809702E+03 -0.10030E-03 -0.84682E-04 1632 0.579E-02 0.634E-02 DAV: 7 -0.657934042153E+03 -0.23245E-03 -0.15837E-04 1120 0.338E-02 0.328E-02 DAV: 8 -0.657934462053E+03 -0.41990E-03 -0.20589E-04 1280 0.329E-02 0.158E-02 DAV: 9 -0.657934734067E+03 -0.27201E-03 -0.79128E-05 1152 0.191E-02 0.107E-02 DAV: 10 -0.657934919043E+03 -0.18498E-03 -0.25487E-05 1088 0.920E-03 0.774E-03 DAV: 11 -0.657935196869E+03 -0.27783E-03 -0.40351E-05 1088 0.109E-02 0.524E-03 DAV: 12 -0.657935307322E+03 -0.11045E-03 -0.18964E-05 1152 0.666E-03 0.291E-03 DAV: 13 -0.657935382188E+03 -0.74866E-04 -0.86261E-06 1120 0.468E-03 21 F= -.66752192E+03 E0= -.66752172E+03 d E =-.270136E+00 trial-energy change: -0.270136 1 .order -0.270193 -0.393597 -0.146789 step: 0.4096(harm= 0.4096) dis= 0.04733 next Energy= -667.565631 (dE=-0.314E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.657939997266E+03 -0.46899E-02 -0.23359E+01 1408 0.907E+00 0.214E+00 DAV: 2 -0.657988835261E+03 -0.48838E-01 -0.59301E-01 1664 0.139E+00 0.733E-01 DAV: 3 -0.657983818245E+03 0.50170E-02 -0.18992E-02 1760 0.279E-01 0.365E-01 DAV: 4 -0.657982273203E+03 0.15450E-02 -0.73128E-03 1632 0.176E-01 0.142E-01 DAV: 5 -0.657982156701E+03 0.11650E-03 -0.15636E-03 1728 0.900E-02 0.743E-02 DAV: 6 -0.657982244288E+03 -0.87588E-04 -0.28436E-04 1536 0.329E-02 22 F= -.66756431E+03 E0= -.66756431E+03 d E =-.312526E+00 curvature: -1.05 expect dE=-0.118E+01 dE for cont linesearch -0.271E-05 trial: gam= 0.67880 g(F)= 0.113E+01 g(S)= 0.000E+00 ort =-0.450E-02 (trialstep = 0.287E+00) search vector abs. value= 0.473E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658134561560E+03 -0.15240E+00 -0.49525E+01 1408 0.132E+01 0.301E+00 DAV: 2 -0.658237511913E+03 -0.10295E+00 -0.12173E+00 1664 0.197E+00 0.127E+00 DAV: 3 -0.658228221087E+03 0.92908E-02 -0.35071E-02 1728 0.385E-01 0.811E-01 DAV: 4 -0.658224916764E+03 0.33043E-02 -0.24493E-02 1632 0.344E-01 0.235E-01 DAV: 5 -0.658225167687E+03 -0.25092E-03 -0.52191E-03 1600 0.156E-01 0.133E-01 DAV: 6 -0.658225470028E+03 -0.30234E-03 -0.17890E-03 1664 0.742E-02 0.716E-02 DAV: 7 -0.658225742988E+03 -0.27296E-03 -0.28360E-04 1344 0.423E-02 0.421E-02 DAV: 8 -0.658226141508E+03 -0.39852E-03 -0.14469E-04 1280 0.316E-02 0.206E-02 DAV: 9 -0.658226408875E+03 -0.26737E-03 -0.75084E-05 1152 0.206E-02 0.104E-02 DAV: 10 -0.658226664604E+03 -0.25573E-03 -0.39534E-05 1088 0.158E-02 0.894E-03 DAV: 11 -0.658226899743E+03 -0.23514E-03 -0.51130E-05 1152 0.162E-02 0.777E-03 DAV: 12 -0.658227007653E+03 -0.10791E-03 -0.30970E-05 1120 0.112E-02 0.522E-03 DAV: 13 -0.658227064984E+03 -0.57331E-04 -0.11177E-05 1120 0.591E-03 23 F= -.66780724E+03 E0= -.66780724E+03 d E =-.242931E+00 trial-energy change: -0.242931 1 .order -0.242380 -0.323843 -0.160916 step: 0.5605(harm= 0.5713) dis= 0.05139 next Energy= -667.884156 (dE=-0.320E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658226945977E+03 0.61676E-04 -0.44610E+01 1408 0.126E+01 0.283E+00 DAV: 2 -0.658319230667E+03 -0.92285E-01 -0.10962E+00 1664 0.187E+00 0.119E+00 DAV: 3 -0.658310710043E+03 0.85206E-02 -0.31384E-02 1728 0.363E-01 0.733E-01 DAV: 4 -0.658307404662E+03 0.33054E-02 -0.21292E-02 1600 0.321E-01 0.222E-01 DAV: 5 -0.658307474033E+03 -0.69372E-04 -0.44865E-03 1600 0.145E-01 0.124E-01 DAV: 6 -0.658307623140E+03 -0.14911E-03 -0.15683E-03 1600 0.697E-02 0.648E-02 DAV: 7 -0.658307785869E+03 -0.16273E-03 -0.22978E-04 1344 0.388E-02 0.365E-02 DAV: 8 -0.658308040734E+03 -0.25487E-03 -0.11042E-04 1152 0.285E-02 0.179E-02 DAV: 9 -0.658308228773E+03 -0.18804E-03 -0.55970E-05 1088 0.186E-02 0.938E-03 DAV: 10 -0.658308399213E+03 -0.17044E-03 -0.32320E-05 1088 0.141E-02 0.796E-03 DAV: 11 -0.658308571659E+03 -0.17245E-03 -0.34398E-05 1088 0.151E-02 0.676E-03 DAV: 12 -0.658308656824E+03 -0.85165E-04 -0.29073E-05 1088 0.108E-02 24 F= -.66788712E+03 E0= -.66788712E+03 d E =-.322806E+00 curvature: -1.20 expect dE=-0.109E+01 dE for cont linesearch -0.373E-03 trial: gam= 0.75866 g(F)= 0.909E+00 g(S)= 0.000E+00 ort = 0.384E-01 (trialstep = 0.342E+00) search vector abs. value= 0.369E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658397498363E+03 -0.88927E-01 -0.53876E+01 1408 0.138E+01 0.382E+00 DAV: 2 -0.658514555002E+03 -0.11706E+00 -0.14130E+00 1664 0.212E+00 0.159E+00 DAV: 3 -0.658502908235E+03 0.11647E-01 -0.47367E-02 1728 0.439E-01 0.899E-01 DAV: 4 -0.658499477501E+03 0.34307E-02 -0.19375E-02 1600 0.292E-01 0.300E-01 DAV: 5 -0.658499602752E+03 -0.12525E-03 -0.44193E-03 1728 0.144E-01 0.125E-01 DAV: 6 -0.658499763172E+03 -0.16042E-03 -0.84280E-04 1568 0.524E-02 0.754E-02 DAV: 7 -0.658499939257E+03 -0.17608E-03 -0.15108E-04 1152 0.284E-02 0.355E-02 DAV: 8 -0.658500144810E+03 -0.20555E-03 -0.86312E-05 1088 0.194E-02 0.122E-02 DAV: 9 -0.658500275848E+03 -0.13104E-03 -0.31195E-05 1088 0.117E-02 0.851E-03 DAV: 10 -0.658500374126E+03 -0.98278E-04 -0.13310E-05 1088 0.657E-03 25 F= -.66807707E+03 E0= -.66807707E+03 d E =-.189956E+00 trial-energy change: -0.189956 1 .order -0.191334 -0.320914 -0.061754 step: 0.4269(harm= 0.4235) dis= 0.03341 next Energy= -668.084716 (dE=-0.198E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658502324689E+03 -0.20488E-02 -0.33145E+00 1536 0.342E+00 0.922E-01 DAV: 2 -0.658509270206E+03 -0.69455E-02 -0.84958E-02 1664 0.520E-01 0.360E-01 DAV: 3 -0.658508511039E+03 0.75917E-03 -0.29862E-03 1792 0.111E-01 0.167E-01 DAV: 4 -0.658508356038E+03 0.15500E-03 -0.10508E-03 1632 0.664E-02 0.594E-02 DAV: 5 -0.658508384743E+03 -0.28705E-04 -0.19797E-04 1376 0.307E-02 26 F= -.66808463E+03 E0= -.66808463E+03 d E =-.197509E+00 curvature: -0.83 expect dE=-0.600E+00 dE for cont linesearch -0.868E-06 trial: gam= 0.84791 g(F)= 0.722E+00 g(S)= 0.000E+00 ort =-0.196E-02 (trialstep = 0.359E+00) search vector abs. value= 0.337E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658594479135E+03 -0.86123E-01 -0.51406E+01 1408 0.134E+01 0.283E+00 DAV: 2 -0.658697538581E+03 -0.10306E+00 -0.12107E+00 1664 0.198E+00 0.116E+00 DAV: 3 -0.658688746044E+03 0.87925E-02 -0.37344E-02 1728 0.391E-01 0.622E-01 DAV: 4 -0.658686650171E+03 0.20959E-02 -0.16690E-02 1600 0.262E-01 0.215E-01 DAV: 5 -0.658686754659E+03 -0.10449E-03 -0.30733E-03 1792 0.126E-01 0.103E-01 DAV: 6 -0.658686927378E+03 -0.17272E-03 -0.56684E-04 1568 0.456E-02 0.631E-02 DAV: 7 -0.658687087705E+03 -0.16033E-03 -0.93107E-05 1088 0.269E-02 0.304E-02 DAV: 8 -0.658687292050E+03 -0.20435E-03 -0.96883E-05 1088 0.224E-02 0.128E-02 DAV: 9 -0.658687421647E+03 -0.12960E-03 -0.36570E-05 1088 0.141E-02 0.789E-03 DAV: 10 -0.658687532403E+03 -0.11076E-03 -0.16364E-05 1088 0.870E-03 0.650E-03 DAV: 11 -0.658687651018E+03 -0.11861E-03 -0.15714E-05 1088 0.800E-03 0.428E-03 DAV: 12 -0.658687728124E+03 -0.77105E-04 -0.11062E-05 1088 0.607E-03 27 F= -.66826626E+03 E0= -.66826626E+03 d E =-.181631E+00 trial-energy change: -0.181631 1 .order -0.181130 -0.258514 -0.103745 step: 0.5922(harm= 0.5996) dis= 0.04294 next Energy= -668.300087 (dE=-0.215E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658683086739E+03 0.45643E-02 -0.21701E+01 1408 0.872E+00 0.184E+00 DAV: 2 -0.658725881760E+03 -0.42795E-01 -0.50890E-01 1632 0.128E+00 0.768E-01 DAV: 3 -0.658722090810E+03 0.37910E-02 -0.15662E-02 1792 0.251E-01 0.422E-01 DAV: 4 -0.658721050153E+03 0.10407E-02 -0.73611E-03 1600 0.175E-01 0.137E-01 DAV: 5 -0.658721068132E+03 -0.17978E-04 -0.13818E-03 1792 0.844E-02 0.673E-02 DAV: 6 -0.658721140719E+03 -0.72587E-04 -0.26917E-04 1536 0.309E-02 28 F= -.66830103E+03 E0= -.66830103E+03 d E =-.216405E+00 curvature: -1.40 expect dE=-0.104E+01 dE for cont linesearch -0.202E-04 trial: gam= 0.95303 g(F)= 0.742E+00 g(S)= 0.000E+00 ort = 0.696E-02 (trialstep = 0.358E+00) search vector abs. value= 0.382E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658800839960E+03 -0.79772E-01 -0.51974E+01 1408 0.134E+01 0.280E+00 DAV: 2 -0.658904701536E+03 -0.10386E+00 -0.12440E+00 1664 0.201E+00 0.132E+00 DAV: 3 -0.658895878554E+03 0.88230E-02 -0.40034E-02 1728 0.403E-01 0.685E-01 DAV: 4 -0.658893836381E+03 0.20422E-02 -0.18939E-02 1632 0.283E-01 0.213E-01 DAV: 5 -0.658893939693E+03 -0.10331E-03 -0.33483E-03 1664 0.128E-01 0.112E-01 DAV: 6 -0.658894100499E+03 -0.16081E-03 -0.86811E-04 1568 0.523E-02 0.625E-02 DAV: 7 -0.658894249930E+03 -0.14943E-03 -0.11907E-04 1120 0.293E-02 0.338E-02 DAV: 8 -0.658894461501E+03 -0.21157E-03 -0.11236E-04 1088 0.231E-02 0.160E-02 DAV: 9 -0.658894590958E+03 -0.12946E-03 -0.38865E-05 1088 0.147E-02 0.936E-03 DAV: 10 -0.658894731614E+03 -0.14066E-03 -0.30341E-05 1088 0.118E-02 0.886E-03 DAV: 11 -0.658894822926E+03 -0.91312E-04 -0.16360E-05 1088 0.823E-03 29 F= -.66847633E+03 E0= -.66847633E+03 d E =-.175300E+00 trial-energy change: -0.175300 1 .order -0.175436 -0.268146 -0.082725 step: 0.5181(harm= 0.5181) dis= 0.03774 next Energy= -668.494922 (dE=-0.194E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658894523209E+03 0.20841E-03 -0.10350E+01 1408 0.601E+00 0.124E+00 DAV: 2 -0.658914865676E+03 -0.20342E-01 -0.24584E-01 1664 0.897E-01 0.601E-01 DAV: 3 -0.658913052511E+03 0.18132E-02 -0.78725E-03 1792 0.178E-01 0.323E-01 DAV: 4 -0.658912566595E+03 0.48592E-03 -0.40148E-03 1600 0.131E-01 0.964E-02 DAV: 5 -0.658912573367E+03 -0.67721E-05 -0.70603E-04 1664 0.585E-02 30 F= -.66849458E+03 E0= -.66849458E+03 d E =-.193546E+00 curvature: -1.32 expect dE=-0.109E+01 dE for cont linesearch -0.400E-05 trial: gam= 1.11354 g(F)= 0.821E+00 g(S)= 0.000E+00 ort = 0.340E-02 (trialstep = 0.268E+00) search vector abs. value= 0.556E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.658998888802E+03 -0.86322E-01 -0.41665E+01 1408 0.119E+01 0.249E+00 DAV: 2 -0.659087196989E+03 -0.88308E-01 -0.10425E+00 1664 0.182E+00 0.110E+00 DAV: 3 -0.659080623804E+03 0.65732E-02 -0.32512E-02 1728 0.364E-01 0.603E-01 DAV: 4 -0.659079363520E+03 0.12603E-02 -0.18085E-02 1600 0.262E-01 0.209E-01 DAV: 5 -0.659079403802E+03 -0.40282E-04 -0.35018E-03 1792 0.126E-01 0.103E-01 DAV: 6 -0.659079596565E+03 -0.19276E-03 -0.62198E-04 1536 0.425E-02 0.542E-02 DAV: 7 -0.659079730163E+03 -0.13360E-03 -0.69035E-05 1088 0.221E-02 0.281E-02 DAV: 8 -0.659079900454E+03 -0.17029E-03 -0.87548E-05 1088 0.188E-02 0.124E-02 DAV: 9 -0.659079978723E+03 -0.78269E-04 -0.24448E-05 1088 0.110E-02 31 F= -.66866379E+03 E0= -.66866379E+03 d E =-.169216E+00 trial-energy change: -0.169216 1 .order -0.169522 -0.220934 -0.118110 step: 0.5755(harm= 0.5755) dis= 0.05099 next Energy= -668.731934 (dE=-0.237E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659042309861E+03 0.37591E-01 -0.54974E+01 1408 0.137E+01 0.278E+00 DAV: 2 -0.659158865578E+03 -0.11656E+00 -0.13795E+00 1664 0.209E+00 0.124E+00 DAV: 3 -0.659149971252E+03 0.88943E-02 -0.43700E-02 1792 0.420E-01 0.652E-01 DAV: 4 -0.659148096167E+03 0.18751E-02 -0.23092E-02 1600 0.297E-01 0.226E-01 DAV: 5 -0.659148119743E+03 -0.23576E-04 -0.42028E-03 1760 0.138E-01 0.117E-01 DAV: 6 -0.659148320563E+03 -0.20082E-03 -0.77240E-04 1536 0.478E-02 0.628E-02 DAV: 7 -0.659148464146E+03 -0.14358E-03 -0.81217E-05 1088 0.240E-02 0.323E-02 DAV: 8 -0.659148645650E+03 -0.18150E-03 -0.11027E-04 1152 0.208E-02 0.137E-02 DAV: 9 -0.659148735423E+03 -0.89773E-04 -0.30611E-05 1088 0.123E-02 32 F= -.66873369E+03 E0= -.66873369E+03 d E =-.239109E+00 curvature: -1.94 expect dE=-0.204E+01 dE for cont linesearch -0.951E-04 trial: gam= 1.23550 g(F)= 0.105E+01 g(S)= 0.000E+00 ort = 0.165E-01 (trialstep = 0.191E+00) search vector abs. value= 0.958E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659251021062E+03 -0.10238E+00 -0.36399E+01 1408 0.110E+01 0.184E+00 DAV: 2 -0.659323576123E+03 -0.72555E-01 -0.87688E-01 1632 0.166E+00 0.951E-01 DAV: 3 -0.659318308205E+03 0.52679E-02 -0.26328E-02 1792 0.330E-01 0.553E-01 DAV: 4 -0.659316706702E+03 0.16015E-02 -0.17376E-02 1600 0.257E-01 0.224E-01 DAV: 5 -0.659316698550E+03 0.81521E-05 -0.30157E-03 1824 0.122E-01 0.102E-01 DAV: 6 -0.659316847505E+03 -0.14895E-03 -0.56826E-04 1536 0.424E-02 0.570E-02 DAV: 7 -0.659316982982E+03 -0.13548E-03 -0.56268E-05 1120 0.213E-02 0.261E-02 DAV: 8 -0.659317134229E+03 -0.15125E-03 -0.62517E-05 1088 0.180E-02 0.972E-03 DAV: 9 -0.659317227594E+03 -0.93365E-04 -0.24564E-05 1088 0.107E-02 33 F= -.66890529E+03 E0= -.66890529E+03 d E =-.171605E+00 trial-energy change: -0.171605 1 .order -0.171963 -0.204896 -0.139029 step: 0.5947(harm= 0.5947) dis= 0.07457 next Energy= -669.052380 (dE=-0.319E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659144890170E+03 0.17224E+00 -0.16208E+02 1408 0.233E+01 0.401E+00 DAV: 2 -0.659481683124E+03 -0.33679E+00 -0.40413E+00 1664 0.354E+00 0.201E+00 DAV: 3 -0.659457010182E+03 0.24673E-01 -0.12437E-01 1728 0.714E-01 0.117E+00 DAV: 4 -0.659450160781E+03 0.68494E-02 -0.77552E-02 1600 0.538E-01 0.482E-01 DAV: 5 -0.659449929854E+03 0.23093E-03 -0.13624E-02 1824 0.259E-01 0.187E-01 DAV: 6 -0.659450487724E+03 -0.55787E-03 -0.26623E-03 1600 0.925E-02 0.948E-02 DAV: 7 -0.659450847663E+03 -0.35994E-03 -0.29064E-04 1408 0.451E-02 0.498E-02 DAV: 8 -0.659451251866E+03 -0.40420E-03 -0.20410E-04 1408 0.343E-02 0.203E-02 DAV: 9 -0.659451522267E+03 -0.27040E-03 -0.63743E-05 1088 0.189E-02 0.115E-02 DAV: 10 -0.659451792627E+03 -0.27036E-03 -0.39116E-05 1088 0.139E-02 0.735E-03 DAV: 11 -0.659452021401E+03 -0.22877E-03 -0.43694E-05 1088 0.139E-02 0.448E-03 DAV: 12 -0.659452159260E+03 -0.13786E-03 -0.29523E-05 1088 0.101E-02 0.368E-03 DAV: 13 -0.659452205739E+03 -0.46480E-04 -0.86000E-06 1152 0.456E-03 34 F= -.66904499E+03 E0= -.66904499E+03 d E =-.311306E+00 curvature: -2.66 expect dE=-0.226E+01 dE for cont linesearch -0.450E-03 trial: gam= 0.90111 g(F)= 0.851E+00 g(S)= 0.000E+00 ort =-0.403E-01 (trialstep = 0.272E+00) search vector abs. value= 0.856E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659482938881E+03 -0.30780E-01 -0.65751E+01 1408 0.149E+01 0.291E+00 DAV: 2 -0.659619874915E+03 -0.13694E+00 -0.15559E+00 1664 0.220E+00 0.113E+00 DAV: 3 -0.659609610936E+03 0.10264E-01 -0.43714E-02 1792 0.421E-01 0.646E-01 DAV: 4 -0.659606625574E+03 0.29854E-02 -0.28158E-02 1600 0.347E-01 0.237E-01 DAV: 5 -0.659606576993E+03 0.48581E-04 -0.50836E-03 1792 0.147E-01 0.125E-01 DAV: 6 -0.659606661519E+03 -0.84526E-04 -0.11692E-03 1504 0.573E-02 0.600E-02 DAV: 7 -0.659606782610E+03 -0.12109E-03 -0.87035E-05 1088 0.291E-02 0.308E-02 DAV: 8 -0.659606965938E+03 -0.18333E-03 -0.13527E-04 1216 0.256E-02 0.159E-02 DAV: 9 -0.659607089475E+03 -0.12354E-03 -0.41342E-05 1088 0.142E-02 0.802E-03 DAV: 10 -0.659607185114E+03 -0.95640E-04 -0.16691E-05 1056 0.777E-03 35 F= -.66920096E+03 E0= -.66920096E+03 d E =-.155966E+00 trial-energy change: -0.155966 1 .order -0.155890 -0.221380 -0.090399 step: 0.4595(harm= 0.4595) dis= 0.05883 next Energy= -669.232078 (dE=-0.187E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659579558410E+03 0.27531E-01 -0.31338E+01 1408 0.103E+01 0.201E+00 DAV: 2 -0.659644137447E+03 -0.64579E-01 -0.73552E-01 1664 0.152E+00 0.776E-01 DAV: 3 -0.659639246325E+03 0.48911E-02 -0.20305E-02 1792 0.289E-01 0.440E-01 DAV: 4 -0.659637845430E+03 0.14009E-02 -0.13607E-02 1632 0.242E-01 0.160E-01 DAV: 5 -0.659637834993E+03 0.10437E-04 -0.24521E-03 1696 0.103E-01 0.872E-02 DAV: 6 -0.659637902095E+03 -0.67102E-04 -0.64644E-04 1536 0.419E-02 36 F= -.66923199E+03 E0= -.66923199E+03 d E =-.186997E+00 curvature: -2.42 expect dE=-0.204E+01 dE for cont linesearch -0.142E-04 trial: gam= 0.90784 g(F)= 0.846E+00 g(S)= 0.000E+00 ort =-0.710E-02 (trialstep = 0.309E+00) search vector abs. value= 0.789E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659685052424E+03 -0.47217E-01 -0.83238E+01 1408 0.166E+01 0.282E+00 DAV: 2 -0.659853939954E+03 -0.16889E+00 -0.19674E+00 1664 0.246E+00 0.136E+00 DAV: 3 -0.659842520172E+03 0.11420E-01 -0.53854E-02 1728 0.461E-01 0.784E-01 DAV: 4 -0.659839470839E+03 0.30493E-02 -0.29040E-02 1632 0.337E-01 0.277E-01 DAV: 5 -0.659839590405E+03 -0.11957E-03 -0.54840E-03 1728 0.161E-01 0.127E-01 DAV: 6 -0.659839845147E+03 -0.25474E-03 -0.91536E-04 1568 0.556E-02 0.624E-02 DAV: 7 -0.659840014931E+03 -0.16978E-03 -0.12335E-04 1152 0.305E-02 0.311E-02 DAV: 8 -0.659840212508E+03 -0.19758E-03 -0.93795E-05 1152 0.235E-02 0.132E-02 DAV: 9 -0.659840316374E+03 -0.10387E-03 -0.37660E-05 1120 0.144E-02 0.791E-03 DAV: 10 -0.659840398128E+03 -0.81755E-04 -0.12787E-05 1088 0.788E-03 37 F= -.66942807E+03 E0= -.66942807E+03 d E =-.196076E+00 trial-energy change: -0.196076 1 .order -0.195375 -0.259716 -0.131034 step: 0.6055(harm= 0.6245) dis= 0.08272 next Energy= -669.491381 (dE=-0.259E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659770460957E+03 0.69855E-01 -0.76277E+01 1408 0.159E+01 0.269E+00 DAV: 2 -0.659924612662E+03 -0.15415E+00 -0.18029E+00 1664 0.236E+00 0.130E+00 DAV: 3 -0.659914046899E+03 0.10566E-01 -0.49711E-02 1792 0.442E-01 0.752E-01 DAV: 4 -0.659910979393E+03 0.30675E-02 -0.26073E-02 1600 0.320E-01 0.264E-01 DAV: 5 -0.659911020198E+03 -0.40805E-04 -0.49922E-03 1792 0.154E-01 0.119E-01 DAV: 6 -0.659911190454E+03 -0.17026E-03 -0.75260E-04 1568 0.513E-02 0.595E-02 DAV: 7 -0.659911301927E+03 -0.11147E-03 -0.10446E-04 1152 0.288E-02 0.287E-02 DAV: 8 -0.659911441559E+03 -0.13963E-03 -0.76534E-05 1152 0.220E-02 0.120E-02 DAV: 9 -0.659911515601E+03 -0.74042E-04 -0.31985E-05 1152 0.130E-02 38 F= -.66949218E+03 E0= -.66949218E+03 d E =-.260192E+00 curvature: -2.92 expect dE=-0.275E+01 dE for cont linesearch -0.727E-04 trial: gam= 1.15922 g(F)= 0.942E+00 g(S)= 0.000E+00 ort = 0.140E-01 (trialstep = 0.251E+00) search vector abs. value= 0.116E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659945341901E+03 -0.33900E-01 -0.86569E+01 1408 0.169E+01 0.289E+00 DAV: 2 -0.660123378120E+03 -0.17804E+00 -0.20467E+00 1664 0.251E+00 0.124E+00 DAV: 3 -0.660110817094E+03 0.12561E-01 -0.53027E-02 1792 0.461E-01 0.696E-01 DAV: 4 -0.660107492694E+03 0.33244E-02 -0.31162E-02 1632 0.348E-01 0.259E-01 DAV: 5 -0.660107590802E+03 -0.98109E-04 -0.51839E-03 1728 0.154E-01 0.123E-01 DAV: 6 -0.660107768685E+03 -0.17788E-03 -0.97401E-04 1600 0.540E-02 0.663E-02 DAV: 7 -0.660107872476E+03 -0.10379E-03 -0.85909E-05 1088 0.259E-02 0.359E-02 DAV: 8 -0.660108028616E+03 -0.15614E-03 -0.11907E-04 1184 0.228E-02 0.159E-02 DAV: 9 -0.660108097235E+03 -0.68619E-04 -0.38852E-05 1152 0.137E-02 39 F= -.66967803E+03 E0= -.66967803E+03 d E =-.185845E+00 trial-energy change: -0.185845 1 .order -0.186344 -0.240718 -0.131970 step: 0.5767(harm= 0.5561) dis= 0.10894 next Energy= -669.762418 (dE=-0.270E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.659925564904E+03 0.18246E+00 -0.14518E+02 1408 0.219E+01 0.375E+00 DAV: 2 -0.660230232281E+03 -0.30467E+00 -0.35040E+00 1664 0.327E+00 0.164E+00 DAV: 3 -0.660208489701E+03 0.21743E-01 -0.92020E-02 1760 0.602E-01 0.917E-01 DAV: 4 -0.660202631121E+03 0.58586E-02 -0.52918E-02 1600 0.454E-01 0.327E-01 DAV: 5 -0.660202738780E+03 -0.10766E-03 -0.87530E-03 1696 0.202E-01 0.154E-01 DAV: 6 -0.660203002911E+03 -0.26413E-03 -0.15974E-03 1600 0.695E-02 0.850E-02 DAV: 7 -0.660203146759E+03 -0.14385E-03 -0.15670E-04 1216 0.330E-02 0.474E-02 DAV: 8 -0.660203363255E+03 -0.21650E-03 -0.15893E-04 1344 0.278E-02 0.195E-02 DAV: 9 -0.660203467795E+03 -0.10454E-03 -0.51270E-05 1152 0.164E-02 0.899E-03 DAV: 10 -0.660203553499E+03 -0.85704E-04 -0.18556E-05 1088 0.838E-03 40 F= -.66975780E+03 E0= -.66975780E+03 d E =-.265616E+00 curvature: -3.34 expect dE=-0.349E+01 dE for cont linesearch -0.208E-03 trial: gam= 1.15756 g(F)= 0.104E+01 g(S)= 0.000E+00 ort =-0.268E-01 (trialstep = 0.222E+00) search vector abs. value= 0.165E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660228697734E+03 -0.25230E-01 -0.90616E+01 1408 0.174E+01 0.244E+00 DAV: 2 -0.660412336327E+03 -0.18364E+00 -0.21013E+00 1664 0.254E+00 0.124E+00 DAV: 3 -0.660401283701E+03 0.11053E-01 -0.52467E-02 1760 0.440E-01 0.783E-01 DAV: 4 -0.660396901152E+03 0.43825E-02 -0.38087E-02 1600 0.402E-01 0.260E-01 DAV: 5 -0.660396922153E+03 -0.21002E-04 -0.68939E-03 1664 0.175E-01 0.140E-01 DAV: 6 -0.660397038356E+03 -0.11620E-03 -0.19035E-03 1600 0.758E-02 0.725E-02 DAV: 7 -0.660397149291E+03 -0.11094E-03 -0.19139E-04 1312 0.349E-02 0.418E-02 DAV: 8 -0.660397330997E+03 -0.18171E-03 -0.93928E-05 1152 0.231E-02 0.184E-02 DAV: 9 -0.660397472681E+03 -0.14168E-03 -0.42531E-05 1152 0.159E-02 0.836E-03 DAV: 10 -0.660397563936E+03 -0.91255E-04 -0.16205E-05 1088 0.882E-03 41 F= -.66994016E+03 E0= -.66994016E+03 d E =-.182363E+00 trial-energy change: -0.182363 1 .order -0.182395 -0.225055 -0.139735 step: 0.5856(harm= 0.5856) dis= 0.14157 next Energy= -670.054621 (dE=-0.297E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660062949032E+03 0.33452E+00 -0.24260E+02 1408 0.284E+01 0.410E+00 DAV: 2 -0.660576649269E+03 -0.51370E+00 -0.58986E+00 1632 0.423E+00 0.206E+00 DAV: 3 -0.660544488149E+03 0.32161E-01 -0.15501E-01 1728 0.751E-01 0.129E+00 DAV: 4 -0.660532492503E+03 0.11996E-01 -0.99757E-02 1696 0.641E-01 0.448E-01 DAV: 5 -0.660532508521E+03 -0.16018E-04 -0.17659E-02 1664 0.281E-01 0.216E-01 DAV: 6 -0.660532819358E+03 -0.31084E-03 -0.44773E-03 1632 0.117E-01 0.116E-01 DAV: 7 -0.660533031013E+03 -0.21166E-03 -0.52564E-04 1568 0.567E-02 0.672E-02 DAV: 8 -0.660533356475E+03 -0.32546E-03 -0.21219E-04 1408 0.339E-02 0.324E-02 DAV: 9 -0.660533654080E+03 -0.29761E-03 -0.92835E-05 1152 0.258E-02 0.136E-02 DAV: 10 -0.660533870895E+03 -0.21682E-03 -0.53456E-05 1120 0.157E-02 0.124E-02 DAV: 11 -0.660534067171E+03 -0.19628E-03 -0.27279E-05 1152 0.129E-02 0.645E-03 DAV: 12 -0.660534250895E+03 -0.18372E-03 -0.39157E-05 1120 0.131E-02 0.490E-03 DAV: 13 -0.660534314731E+03 -0.63837E-04 -0.13558E-05 1152 0.698E-03 42 F= -.67005328E+03 E0= -.67005328E+03 d E =-.295484E+00 curvature: -4.76 expect dE=-0.561E+01 dE for cont linesearch -0.313E-06 trial: gam= 0.99941 g(F)= 0.118E+01 g(S)= 0.000E+00 ort = 0.104E-02 (trialstep = 0.275E+00) search vector abs. value= 0.177E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660514789559E+03 0.19461E-01 -0.14552E+02 1408 0.219E+01 0.376E+00 DAV: 2 -0.660824697384E+03 -0.30991E+00 -0.35118E+00 1632 0.329E+00 0.182E+00 DAV: 3 -0.660804428316E+03 0.20269E-01 -0.92120E-02 1760 0.595E-01 0.110E+00 DAV: 4 -0.660798107685E+03 0.63206E-02 -0.44562E-02 1632 0.427E-01 0.409E-01 DAV: 5 -0.660798195741E+03 -0.88056E-04 -0.83730E-03 1856 0.219E-01 0.153E-01 DAV: 6 -0.660798494584E+03 -0.29884E-03 -0.13313E-03 1568 0.719E-02 0.828E-02 DAV: 7 -0.660798680879E+03 -0.18630E-03 -0.23679E-04 1408 0.398E-02 0.425E-02 DAV: 8 -0.660798904712E+03 -0.22383E-03 -0.10612E-04 1312 0.291E-02 0.160E-02 DAV: 9 -0.660799055646E+03 -0.15093E-03 -0.51620E-05 1152 0.180E-02 0.107E-02 DAV: 10 -0.660799208713E+03 -0.15307E-03 -0.19260E-05 1088 0.132E-02 0.659E-03 DAV: 11 -0.660799352167E+03 -0.14345E-03 -0.25125E-05 1152 0.139E-02 0.423E-03 DAV: 12 -0.660799411333E+03 -0.59166E-04 -0.17533E-05 1152 0.795E-03 43 F= -.67029845E+03 E0= -.67029845E+03 d E =-.245169E+00 trial-energy change: -0.245169 1 .order -0.244793 -0.324580 -0.165006 step: 0.5600(harm= 0.5600) dis= 0.13689 next Energy= -670.383387 (dE=-0.330E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660601175978E+03 0.19818E+00 -0.15575E+02 1408 0.226E+01 0.388E+00 DAV: 2 -0.660935319985E+03 -0.33414E+00 -0.37897E+00 1600 0.341E+00 0.186E+00 DAV: 3 -0.660913227786E+03 0.22092E-01 -0.98764E-02 1760 0.616E-01 0.108E+00 DAV: 4 -0.660906601760E+03 0.66260E-02 -0.46932E-02 1632 0.436E-01 0.394E-01 DAV: 5 -0.660906709237E+03 -0.10748E-03 -0.86567E-03 1824 0.219E-01 0.154E-01 DAV: 6 -0.660907001888E+03 -0.29265E-03 -0.13250E-03 1600 0.717E-02 0.835E-02 DAV: 7 -0.660907200466E+03 -0.19858E-03 -0.22869E-04 1376 0.404E-02 0.420E-02 DAV: 8 -0.660907440352E+03 -0.23989E-03 -0.11709E-04 1312 0.310E-02 0.154E-02 DAV: 9 -0.660907594047E+03 -0.15370E-03 -0.55669E-05 1120 0.182E-02 0.113E-02 DAV: 10 -0.660907733359E+03 -0.13931E-03 -0.17828E-05 1120 0.120E-02 0.707E-03 DAV: 11 -0.660907906126E+03 -0.17277E-03 -0.28964E-05 1120 0.158E-02 0.400E-03 DAV: 12 -0.660907966326E+03 -0.60200E-04 -0.22027E-05 1152 0.845E-03 44 F= -.67038478E+03 E0= -.67038478E+03 d E =-.331499E+00 curvature: -4.19 expect dE=-0.594E+01 dE for cont linesearch -0.318E-04 trial: gam= 1.22133 g(F)= 0.142E+01 g(S)= 0.000E+00 ort = 0.116E-01 (trialstep = 0.211E+00) search vector abs. value= 0.278E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660901300360E+03 0.66058E-02 -0.14189E+02 1408 0.215E+01 0.324E+00 DAV: 2 -0.661196766876E+03 -0.29547E+00 -0.33412E+00 1600 0.318E+00 0.161E+00 DAV: 3 -0.661177507694E+03 0.19259E-01 -0.77295E-02 1792 0.539E-01 0.102E+00 DAV: 4 -0.661170259607E+03 0.72481E-02 -0.53870E-02 1632 0.474E-01 0.326E-01 DAV: 5 -0.661170369895E+03 -0.11029E-03 -0.95629E-03 1664 0.213E-01 0.158E-01 DAV: 6 -0.661170571303E+03 -0.20141E-03 -0.23006E-03 1696 0.830E-02 0.901E-02 DAV: 7 -0.661170674196E+03 -0.10289E-03 -0.29668E-04 1376 0.425E-02 0.508E-02 DAV: 8 -0.661170872547E+03 -0.19835E-03 -0.14230E-04 1312 0.269E-02 0.225E-02 DAV: 9 -0.661171020775E+03 -0.14823E-03 -0.46976E-05 1152 0.175E-02 0.984E-03 DAV: 10 -0.661171164214E+03 -0.14344E-03 -0.25842E-05 1088 0.119E-02 0.815E-03 DAV: 11 -0.661171292726E+03 -0.12851E-03 -0.20465E-05 1152 0.992E-03 0.499E-03 DAV: 12 -0.661171405238E+03 -0.11251E-03 -0.21350E-05 1152 0.968E-03 0.327E-03 DAV: 13 -0.661171449974E+03 -0.44736E-04 -0.93229E-06 1152 0.531E-03 45 F= -.67062485E+03 E0= -.67062485E+03 d E =-.240067E+00 trial-energy change: -0.240067 1 .order -0.240526 -0.302339 -0.178714 step: 0.5164(harm= 0.5164) dis= 0.15600 next Energy= -670.754482 (dE=-0.370E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.660736714609E+03 0.43469E+00 -0.29673E+02 1408 0.310E+01 0.471E+00 DAV: 2 -0.661379964830E+03 -0.64325E+00 -0.72952E+00 1600 0.466E+00 0.235E+00 DAV: 3 -0.661337122640E+03 0.42842E-01 -0.17465E-01 1792 0.802E-01 0.146E+00 DAV: 4 -0.661321628404E+03 0.15494E-01 -0.11047E-01 1664 0.678E-01 0.485E-01 DAV: 5 -0.661321867973E+03 -0.23957E-03 -0.19285E-02 1664 0.303E-01 0.226E-01 DAV: 6 -0.661322231646E+03 -0.36367E-03 -0.42614E-03 1664 0.114E-01 0.129E-01 DAV: 7 -0.661322389312E+03 -0.15767E-03 -0.56543E-04 1696 0.581E-02 0.728E-02 DAV: 8 -0.661322712339E+03 -0.32303E-03 -0.26179E-04 1440 0.374E-02 0.311E-02 DAV: 9 -0.661322966026E+03 -0.25369E-03 -0.96850E-05 1152 0.253E-02 0.145E-02 DAV: 10 -0.661323200696E+03 -0.23467E-03 -0.46985E-05 1120 0.162E-02 0.105E-02 DAV: 11 -0.661323420510E+03 -0.21981E-03 -0.39707E-05 1152 0.146E-02 0.600E-03 DAV: 12 -0.661323605179E+03 -0.18467E-03 -0.43614E-05 1184 0.136E-02 0.510E-03 DAV: 13 -0.661323687262E+03 -0.82083E-04 -0.16891E-05 1184 0.729E-03 46 F= -.67074477E+03 E0= -.67074477E+03 d E =-.359987E+00 curvature: -5.01 expect dE=-0.561E+01 dE for cont linesearch -0.684E-03 trial: gam= 0.80731 g(F)= 0.112E+01 g(S)= 0.000E+00 ort =-0.616E-01 (trialstep = 0.272E+00) search vector abs. value= 0.191E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661274097986E+03 0.49507E-01 -0.15735E+02 1408 0.228E+01 0.323E+00 DAV: 2 -0.661596643174E+03 -0.32255E+00 -0.36530E+00 1632 0.334E+00 0.166E+00 DAV: 3 -0.661577341943E+03 0.19301E-01 -0.82227E-02 1792 0.550E-01 0.102E+00 DAV: 4 -0.661569100634E+03 0.82413E-02 -0.55671E-02 1632 0.491E-01 0.324E-01 DAV: 5 -0.661569240103E+03 -0.13947E-03 -0.10389E-02 1696 0.218E-01 0.168E-01 DAV: 6 -0.661569379369E+03 -0.13927E-03 -0.21788E-03 1632 0.841E-02 0.918E-02 DAV: 7 -0.661569513436E+03 -0.13407E-03 -0.25665E-04 1472 0.395E-02 0.513E-02 DAV: 8 -0.661569758549E+03 -0.24511E-03 -0.15365E-04 1376 0.289E-02 0.198E-02 DAV: 9 -0.661569960472E+03 -0.20192E-03 -0.55110E-05 1152 0.190E-02 0.114E-02 DAV: 10 -0.661570140541E+03 -0.18007E-03 -0.27962E-05 1152 0.123E-02 0.841E-03 DAV: 11 -0.661570295540E+03 -0.15500E-03 -0.22265E-05 1152 0.103E-02 0.453E-03 DAV: 12 -0.661570444256E+03 -0.14872E-03 -0.25545E-05 1152 0.105E-02 0.386E-03 DAV: 13 -0.661570490419E+03 -0.46163E-04 -0.10087E-05 1152 0.528E-03 47 F= -.67096991E+03 E0= -.67096991E+03 d E =-.225138E+00 trial-energy change: -0.225138 1 .order -0.222629 -0.291423 -0.153835 step: 0.5236(harm= 0.5766) dis= 0.13930 next Energy= -671.042928 (dE=-0.298E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661416689587E+03 0.15375E+00 -0.13430E+02 1408 0.211E+01 0.301E+00 DAV: 2 -0.661690736079E+03 -0.27405E+00 -0.31120E+00 1632 0.308E+00 0.152E+00 DAV: 3 -0.661674262763E+03 0.16473E-01 -0.69378E-02 1792 0.506E-01 0.942E-01 DAV: 4 -0.661667133077E+03 0.71297E-02 -0.48131E-02 1632 0.458E-01 0.298E-01 DAV: 5 -0.661667245170E+03 -0.11209E-03 -0.89545E-03 1728 0.202E-01 0.158E-01 DAV: 6 -0.661667348724E+03 -0.10355E-03 -0.17848E-03 1600 0.768E-02 0.854E-02 DAV: 7 -0.661667471393E+03 -0.12267E-03 -0.21618E-04 1408 0.365E-02 0.465E-02 DAV: 8 -0.661667683010E+03 -0.21162E-03 -0.12548E-04 1280 0.269E-02 0.182E-02 DAV: 9 -0.661667861135E+03 -0.17813E-03 -0.49438E-05 1152 0.176E-02 0.100E-02 DAV: 10 -0.661668027981E+03 -0.16685E-03 -0.24172E-05 1152 0.120E-02 0.746E-03 DAV: 11 -0.661668183766E+03 -0.15579E-03 -0.24966E-05 1152 0.110E-02 0.382E-03 DAV: 12 -0.661668279753E+03 -0.95987E-04 -0.17558E-05 1152 0.805E-03 48 F= -.67104987E+03 E0= -.67104987E+03 d E =-.305102E+00 curvature: -4.99 expect dE=-0.493E+01 dE for cont linesearch -0.111E-02 trial: gam= 0.58255 g(F)= 0.987E+00 g(S)= 0.000E+00 ort = 0.651E-01 (trialstep = 0.322E+00) search vector abs. value= 0.755E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661713967475E+03 -0.45784E-01 -0.87958E+01 1408 0.173E+01 0.402E+00 DAV: 2 -0.661902865405E+03 -0.18890E+00 -0.21437E+00 1664 0.260E+00 0.160E+00 DAV: 3 -0.661887378858E+03 0.15487E-01 -0.59200E-02 1792 0.504E-01 0.724E-01 DAV: 4 -0.661883861781E+03 0.35171E-02 -0.20367E-02 1600 0.298E-01 0.253E-01 DAV: 5 -0.661883799696E+03 0.62085E-04 -0.36918E-03 1888 0.143E-01 0.119E-01 DAV: 6 -0.661883826371E+03 -0.26675E-04 -0.53337E-04 1600 0.479E-02 49 F= -.67125474E+03 E0= -.67125474E+03 d E =-.204874E+00 trial-energy change: -0.204874 1 .order -0.207004 -0.330573 -0.083436 step: 0.4396(harm= 0.4314) dis= 0.07224 next Energy= -671.269795 (dE=-0.220E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661878988221E+03 0.48115E-02 -0.11635E+01 1408 0.628E+00 0.143E+00 DAV: 2 -0.661903874923E+03 -0.24887E-01 -0.28448E-01 1664 0.948E-01 0.595E-01 DAV: 3 -0.661901844079E+03 0.20308E-02 -0.76699E-03 1792 0.182E-01 0.289E-01 DAV: 4 -0.661901351326E+03 0.49275E-03 -0.28380E-03 1632 0.117E-01 0.983E-02 DAV: 5 -0.661901406949E+03 -0.55623E-04 -0.63209E-04 1728 0.611E-02 50 F= -.67126874E+03 E0= -.67126874E+03 d E =-.218873E+00 curvature: -1.58 expect dE=-0.136E+01 dE for cont linesearch -0.739E-04 trial: gam= 0.94976 g(F)= 0.863E+00 g(S)= 0.000E+00 ort =-0.188E-01 (trialstep = 0.342E+00) search vector abs. value= 0.764E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.661917832722E+03 -0.16481E-01 -0.11035E+02 1408 0.194E+01 0.282E+00 DAV: 2 -0.662141420803E+03 -0.22359E+00 -0.24853E+00 1664 0.280E+00 0.133E+00 DAV: 3 -0.662128202367E+03 0.13218E-01 -0.58507E-02 1792 0.471E-01 0.783E-01 DAV: 4 -0.662123255547E+03 0.49468E-02 -0.31531E-02 1632 0.380E-01 0.257E-01 DAV: 5 -0.662123545142E+03 -0.28960E-03 -0.58450E-03 1728 0.162E-01 0.130E-01 DAV: 6 -0.662123657936E+03 -0.11279E-03 -0.11911E-03 1632 0.631E-02 0.745E-02 DAV: 7 -0.662123742194E+03 -0.84259E-04 -0.12034E-04 1216 0.312E-02 51 F= -.67148326E+03 E0= -.67148326E+03 d E =-.214520E+00 trial-energy change: -0.214520 1 .order -0.213091 -0.288976 -0.137206 step: 0.6223(harm= 0.6511) dis= 0.09146 next Energy= -671.540289 (dE=-0.272E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662056979436E+03 0.66678E-01 -0.74215E+01 1408 0.159E+01 0.229E+00 DAV: 2 -0.662206249513E+03 -0.14927E+00 -0.16635E+00 1664 0.229E+00 0.109E+00 DAV: 3 -0.662197348723E+03 0.89008E-02 -0.39110E-02 1824 0.384E-01 0.651E-01 DAV: 4 -0.662193871312E+03 0.34774E-02 -0.22044E-02 1632 0.320E-01 0.209E-01 DAV: 5 -0.662194086391E+03 -0.21508E-03 -0.41110E-03 1728 0.135E-01 0.111E-01 DAV: 6 -0.662194179996E+03 -0.93605E-04 -0.90125E-04 1568 0.548E-02 52 F= -.67154804E+03 E0= -.67154804E+03 d E =-.279299E+00 curvature: -2.92 expect dE=-0.206E+01 dE for cont linesearch -0.105E-02 trial: gam= 0.63982 g(F)= 0.707E+00 g(S)= 0.000E+00 ort = 0.525E-01 (trialstep = 0.398E+00) search vector abs. value= 0.390E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662236345346E+03 -0.42259E-01 -0.78589E+01 1408 0.165E+01 0.313E+00 DAV: 2 -0.662405791482E+03 -0.16945E+00 -0.19659E+00 1664 0.249E+00 0.141E+00 DAV: 3 -0.662394473159E+03 0.11318E-01 -0.45558E-02 1792 0.433E-01 0.910E-01 DAV: 4 -0.662390546838E+03 0.39263E-02 -0.29740E-02 1632 0.377E-01 0.262E-01 DAV: 5 -0.662390688875E+03 -0.14204E-03 -0.57056E-03 1632 0.169E-01 0.131E-01 DAV: 6 -0.662390872661E+03 -0.18379E-03 -0.13586E-03 1696 0.640E-02 0.720E-02 DAV: 7 -0.662390970538E+03 -0.97877E-04 -0.18150E-04 1216 0.358E-02 53 F= -.67174628E+03 E0= -.67174628E+03 d E =-.198236E+00 trial-energy change: -0.198236 1 .order -0.198322 -0.294940 -0.101705 step: 0.6075(harm= 0.6075) dis= 0.04996 next Energy= -671.773130 (dE=-0.225E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662374174442E+03 0.16698E-01 -0.21784E+01 1408 0.873E+00 0.165E+00 DAV: 2 -0.662420387821E+03 -0.46213E-01 -0.53625E-01 1664 0.131E+00 0.715E-01 DAV: 3 -0.662417226538E+03 0.31613E-02 -0.12553E-02 1792 0.228E-01 0.436E-01 DAV: 4 -0.662416269722E+03 0.95682E-03 -0.78782E-03 1600 0.194E-01 0.128E-01 DAV: 5 -0.662416359238E+03 -0.89516E-04 -0.14883E-03 1632 0.855E-02 0.685E-02 DAV: 6 -0.662416444290E+03 -0.85052E-04 -0.34387E-04 1568 0.326E-02 54 F= -.67177247E+03 E0= -.67177247E+03 d E =-.224427E+00 curvature: -1.60 expect dE=-0.138E+01 dE for cont linesearch -0.270E-04 trial: gam= 1.31971 g(F)= 0.864E+00 g(S)= 0.000E+00 ort =-0.812E-02 (trialstep = 0.225E+00) search vector abs. value= 0.764E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662493068332E+03 -0.76709E-01 -0.46261E+01 1408 0.126E+01 0.200E+00 DAV: 2 -0.662590748550E+03 -0.97680E-01 -0.11017E+00 1632 0.188E+00 0.102E+00 DAV: 3 -0.662585455926E+03 0.52926E-02 -0.25436E-02 1824 0.316E-01 0.673E-01 DAV: 4 -0.662583374729E+03 0.20812E-02 -0.16657E-02 1600 0.277E-01 0.206E-01 DAV: 5 -0.662583443246E+03 -0.68517E-04 -0.32913E-03 1760 0.129E-01 0.994E-02 DAV: 6 -0.662583576467E+03 -0.13322E-03 -0.68434E-04 1632 0.463E-02 0.557E-02 DAV: 7 -0.662583654349E+03 -0.77882E-04 -0.74685E-05 1152 0.239E-02 55 F= -.67193775E+03 E0= -.67193775E+03 d E =-.165278E+00 trial-energy change: -0.165278 1 .order -0.164347 -0.191819 -0.136875 step: 0.6563(harm= 0.7846) dis= 0.07709 next Energy= -672.075792 (dE=-0.303E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662402782097E+03 0.18079E+00 -0.17050E+02 1408 0.243E+01 0.383E+00 DAV: 2 -0.662773716779E+03 -0.37093E+00 -0.41951E+00 1664 0.366E+00 0.199E+00 DAV: 3 -0.662753290234E+03 0.20427E-01 -0.97910E-02 1824 0.618E-01 0.131E+00 DAV: 4 -0.662744703672E+03 0.85866E-02 -0.61147E-02 1696 0.530E-01 0.414E-01 DAV: 5 -0.662744827105E+03 -0.12343E-03 -0.11817E-02 1760 0.245E-01 0.195E-01 DAV: 6 -0.662745128464E+03 -0.30136E-03 -0.23997E-03 1664 0.878E-02 0.110E-01 DAV: 7 -0.662745268839E+03 -0.14037E-03 -0.34817E-04 1536 0.474E-02 0.592E-02 DAV: 8 -0.662745535803E+03 -0.26696E-03 -0.17927E-04 1472 0.302E-02 0.221E-02 DAV: 9 -0.662745701625E+03 -0.16582E-03 -0.61914E-05 1184 0.184E-02 0.112E-02 DAV: 10 -0.662745830289E+03 -0.12866E-03 -0.18280E-05 1120 0.958E-03 0.801E-03 DAV: 11 -0.662745986912E+03 -0.15662E-03 -0.18148E-05 1152 0.988E-03 0.463E-03 DAV: 12 -0.662746106105E+03 -0.11919E-03 -0.19474E-05 1120 0.898E-03 0.335E-03 DAV: 13 -0.662746165876E+03 -0.59771E-04 -0.79303E-06 1184 0.522E-03 56 F= -.67209584E+03 E0= -.67209584E+03 d E =-.323375E+00 curvature: -3.33 expect dE=-0.335E+01 dE for cont linesearch -0.579E-02 trial: gam= 0.86317 g(F)= 0.101E+01 g(S)= 0.000E+00 ort = 0.115E+00 (trialstep = 0.311E+00) search vector abs. value= 0.690E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662849668659E+03 -0.10356E+00 -0.79801E+01 1408 0.167E+01 0.301E+00 DAV: 2 -0.663021175010E+03 -0.17151E+00 -0.19047E+00 1664 0.249E+00 0.122E+00 DAV: 3 -0.663009593709E+03 0.11581E-01 -0.47310E-02 1792 0.442E-01 0.691E-01 DAV: 4 -0.663005537452E+03 0.40563E-02 -0.24751E-02 1696 0.353E-01 0.217E-01 DAV: 5 -0.663005637954E+03 -0.10050E-03 -0.46031E-03 1664 0.145E-01 0.127E-01 DAV: 6 -0.663005642895E+03 -0.49415E-05 -0.10688E-03 1696 0.587E-02 0.686E-02 DAV: 7 -0.663005713079E+03 -0.70184E-04 -0.12003E-04 1184 0.310E-02 57 F= -.67234701E+03 E0= -.67234701E+03 d E =-.251161E+00 trial-energy change: -0.251161 1 .order -0.251088 -0.344608 -0.157567 step: 0.5731(harm= 0.5731) dis= 0.06155 next Energy= -672.413301 (dE=-0.317E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.662965352825E+03 0.40290E-01 -0.56685E+01 1408 0.141E+01 0.251E+00 DAV: 2 -0.663086392581E+03 -0.12104E+00 -0.13497E+00 1664 0.210E+00 0.105E+00 DAV: 3 -0.663078184453E+03 0.82081E-02 -0.33502E-02 1792 0.371E-01 0.604E-01 DAV: 4 -0.663075236562E+03 0.29479E-02 -0.17955E-02 1696 0.304E-01 0.187E-01 DAV: 5 -0.663075400346E+03 -0.16378E-03 -0.35266E-03 1632 0.127E-01 0.111E-01 DAV: 6 -0.663075465628E+03 -0.65282E-04 -0.76961E-04 1600 0.510E-02 58 F= -.67240971E+03 E0= -.67240971E+03 d E =-.313862E+00 curvature: -1.78 expect dE=-0.154E+01 dE for cont linesearch -0.197E-03 trial: gam= 1.05432 g(F)= 0.864E+00 g(S)= 0.000E+00 ort =-0.276E-01 (trialstep = 0.296E+00) search vector abs. value= 0.847E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663088537424E+03 -0.13137E-01 -0.88357E+01 1408 0.176E+01 0.285E+00 DAV: 2 -0.663278658751E+03 -0.19012E+00 -0.21275E+00 1664 0.264E+00 0.152E+00 DAV: 3 -0.663268697474E+03 0.99613E-02 -0.50527E-02 1792 0.452E-01 0.936E-01 DAV: 4 -0.663264621828E+03 0.40756E-02 -0.30346E-02 1664 0.377E-01 0.281E-01 DAV: 5 -0.663264810000E+03 -0.18817E-03 -0.54888E-03 1696 0.171E-01 0.148E-01 DAV: 6 -0.663265112578E+03 -0.30258E-03 -0.15762E-03 1536 0.738E-02 0.769E-02 DAV: 7 -0.663265326719E+03 -0.21414E-03 -0.17850E-04 1248 0.359E-02 0.433E-02 DAV: 8 -0.663265660506E+03 -0.33379E-03 -0.13525E-04 1152 0.242E-02 0.193E-02 DAV: 9 -0.663265860167E+03 -0.19966E-03 -0.36990E-05 1152 0.146E-02 0.865E-03 DAV: 10 -0.663266072450E+03 -0.21228E-03 -0.26687E-05 1152 0.997E-03 0.757E-03 DAV: 11 -0.663266279837E+03 -0.20739E-03 -0.19480E-05 1152 0.807E-03 0.499E-03 DAV: 12 -0.663266444319E+03 -0.16448E-03 -0.20076E-05 1152 0.777E-03 0.228E-03 DAV: 13 -0.663266501178E+03 -0.56859E-04 -0.65938E-06 1152 0.419E-03 59 F= -.67259291E+03 E0= -.67259291E+03 d E =-.183202E+00 trial-energy change: -0.183202 1 .order -0.180753 -0.246967 -0.114539 step: 0.5107(harm= 0.5518) dis= 0.05981 next Energy= -672.635417 (dE=-0.226E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663226173928E+03 0.40270E-01 -0.46570E+01 1408 0.128E+01 0.206E+00 DAV: 2 -0.663325052258E+03 -0.98878E-01 -0.11147E+00 1664 0.192E+00 0.110E+00 DAV: 3 -0.663319644918E+03 0.54073E-02 -0.26600E-02 1792 0.327E-01 0.691E-01 DAV: 4 -0.663317244653E+03 0.24003E-02 -0.16458E-02 1664 0.277E-01 0.211E-01 DAV: 5 -0.663317213842E+03 0.30811E-04 -0.30062E-03 1728 0.128E-01 0.109E-01 DAV: 6 -0.663317311460E+03 -0.97618E-04 -0.87909E-04 1600 0.549E-02 60 F= -.67263831E+03 E0= -.67263831E+03 d E =-.228602E+00 curvature: -2.73 expect dE=-0.175E+01 dE for cont linesearch -0.242E-03 trial: gam= 0.46839 g(F)= 0.641E+00 g(S)= 0.000E+00 ort = 0.274E-01 (trialstep = 0.339E+00) search vector abs. value= 0.253E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663392618414E+03 -0.75405E-01 -0.36494E+01 1408 0.113E+01 0.244E+00 DAV: 2 -0.663468818271E+03 -0.76200E-01 -0.94005E-01 1664 0.176E+00 0.930E-01 DAV: 3 -0.663463012917E+03 0.58054E-02 -0.27083E-02 1760 0.336E-01 0.505E-01 DAV: 4 -0.663461143725E+03 0.18692E-02 -0.10208E-02 1600 0.219E-01 0.198E-01 DAV: 5 -0.663461167199E+03 -0.23474E-04 -0.19031E-03 1664 0.103E-01 0.855E-02 DAV: 6 -0.663461280580E+03 -0.11338E-03 -0.45006E-04 1600 0.420E-02 0.423E-02 DAV: 7 -0.663461395695E+03 -0.11512E-03 -0.54947E-05 1152 0.233E-02 0.205E-02 DAV: 8 -0.663461537023E+03 -0.14133E-03 -0.48333E-05 1152 0.185E-02 0.948E-03 DAV: 9 -0.663461627435E+03 -0.90412E-04 -0.20067E-05 1152 0.114E-02 61 F= -.67277817E+03 E0= -.67277817E+03 d E =-.139865E+00 trial-energy change: -0.139865 1 .order -0.139151 -0.221647 -0.056654 step: 0.4513(harm= 0.4552) dis= 0.02621 next Energy= -672.787601 (dE=-0.149E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663465086906E+03 -0.35499E-02 -0.40142E+00 1408 0.374E+00 0.800E-01 DAV: 2 -0.663473385070E+03 -0.82982E-02 -0.10214E-01 1664 0.580E-01 0.301E-01 DAV: 3 -0.663472712080E+03 0.67299E-03 -0.29925E-03 1792 0.112E-01 0.155E-01 DAV: 4 -0.663472521766E+03 0.19031E-03 -0.10826E-03 1632 0.710E-02 0.604E-02 DAV: 5 -0.663472538126E+03 -0.16360E-04 -0.18784E-04 1440 0.338E-02 62 F= -.67278763E+03 E0= -.67278763E+03 d E =-.149321E+00 curvature: -0.88 expect dE=-0.404E+00 dE for cont linesearch -0.766E-06 trial: gam= 0.72970 g(F)= 0.460E+00 g(S)= 0.000E+00 ort = 0.148E-02 (trialstep = 0.361E+00) search vector abs. value= 0.181E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663544520347E+03 -0.71999E-01 -0.27571E+01 1408 0.981E+00 0.197E+00 DAV: 2 -0.663603627942E+03 -0.59108E-01 -0.67669E-01 1664 0.147E+00 0.973E-01 DAV: 3 -0.663599346096E+03 0.42818E-02 -0.18276E-02 1856 0.275E-01 0.626E-01 DAV: 4 -0.663597682921E+03 0.16632E-02 -0.12882E-02 1664 0.254E-01 0.183E-01 DAV: 5 -0.663597635684E+03 0.47237E-04 -0.25479E-03 1760 0.113E-01 0.945E-02 DAV: 6 -0.663597656295E+03 -0.20612E-04 -0.80762E-04 1664 0.513E-02 63 F= -.67291281E+03 E0= -.67291281E+03 d E =-.125179E+00 trial-energy change: -0.125179 1 .order -0.124993 -0.166481 -0.083505 step: 0.7250(harm= 0.7250) dis= 0.04360 next Energy= -672.954641 (dE=-0.167E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663585246994E+03 0.12389E-01 -0.27926E+01 1408 0.986E+00 0.202E+00 DAV: 2 -0.663645119890E+03 -0.59873E-01 -0.68595E-01 1664 0.149E+00 0.970E-01 DAV: 3 -0.663640764929E+03 0.43550E-02 -0.18612E-02 1856 0.276E-01 0.608E-01 DAV: 4 -0.663639064790E+03 0.17001E-02 -0.12190E-02 1696 0.248E-01 0.177E-01 DAV: 5 -0.663639053987E+03 0.10803E-04 -0.24334E-03 1728 0.110E-01 0.948E-02 DAV: 6 -0.663639087865E+03 -0.33878E-04 -0.74593E-04 1632 0.499E-02 64 F= -.67295436E+03 E0= -.67295436E+03 d E =-.166733E+00 curvature: -1.42 expect dE=-0.844E+00 dE for cont linesearch -0.333E-05 trial: gam= 1.23724 g(F)= 0.593E+00 g(S)= 0.000E+00 ort =-0.206E-02 (trialstep = 0.234E+00) search vector abs. value= 0.335E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663714005195E+03 -0.74951E-01 -0.19334E+01 1408 0.806E+00 0.131E+00 DAV: 2 -0.663754391436E+03 -0.40386E-01 -0.45852E-01 1664 0.121E+00 0.554E-01 DAV: 3 -0.663752180625E+03 0.22108E-02 -0.12424E-02 1792 0.218E-01 0.323E-01 DAV: 4 -0.663751242291E+03 0.93833E-03 -0.49971E-03 1696 0.160E-01 0.114E-01 DAV: 5 -0.663751276301E+03 -0.34010E-04 -0.99991E-04 1664 0.737E-02 65 F= -.67306605E+03 E0= -.67306605E+03 d E =-.111683E+00 trial-energy change: -0.111683 1 .order -0.112098 -0.138155 -0.086041 step: 0.6825(harm= 0.6199) dis= 0.06241 next Energy= -673.145656 (dE=-0.191E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663684923881E+03 0.66318E-01 -0.71091E+01 1408 0.155E+01 0.252E+00 DAV: 2 -0.663835701490E+03 -0.15078E+00 -0.17096E+00 1664 0.233E+00 0.108E+00 DAV: 3 -0.663827145097E+03 0.85564E-02 -0.46369E-02 1888 0.425E-01 0.630E-01 DAV: 4 -0.663823433802E+03 0.37113E-02 -0.19496E-02 1760 0.314E-01 0.223E-01 DAV: 5 -0.663823394956E+03 0.38846E-04 -0.37437E-03 1728 0.145E-01 0.112E-01 DAV: 6 -0.663823452065E+03 -0.57109E-04 -0.10056E-03 1696 0.656E-02 0.630E-02 DAV: 7 -0.663823518397E+03 -0.66332E-04 -0.92188E-05 1152 0.313E-02 66 F= -.67313713E+03 E0= -.67313713E+03 d E =-.182766E+00 curvature: -1.71 expect dE=-0.108E+01 dE for cont linesearch -0.126E-02 trial: gam= 1.13976 g(F)= 0.628E+00 g(S)= 0.000E+00 ort =-0.497E-01 (trialstep = 0.223E+00) search vector abs. value= 0.487E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663882046840E+03 -0.58595E-01 -0.24714E+01 1408 0.901E+00 0.166E+00 DAV: 2 -0.663934789083E+03 -0.52742E-01 -0.59883E-01 1664 0.138E+00 0.784E-01 DAV: 3 -0.663931697473E+03 0.30916E-02 -0.15682E-02 1824 0.246E-01 0.449E-01 DAV: 4 -0.663930571060E+03 0.11264E-02 -0.79342E-03 1696 0.194E-01 0.138E-01 DAV: 5 -0.663930616917E+03 -0.45858E-04 -0.14336E-03 1728 0.892E-02 0.741E-02 DAV: 6 -0.663930674686E+03 -0.57769E-04 -0.39922E-04 1632 0.422E-02 67 F= -.67324091E+03 E0= -.67324091E+03 d E =-.103784E+00 trial-energy change: -0.103784 1 .order -0.103116 -0.127269 -0.078962 step: 0.5271(harm= 0.5869) dis= 0.06276 next Energy= -673.296553 (dE=-0.159E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.663906930858E+03 0.23686E-01 -0.46091E+01 1408 0.123E+01 0.230E+00 DAV: 2 -0.664005981520E+03 -0.99051E-01 -0.11257E+00 1664 0.189E+00 0.106E+00 DAV: 3 -0.664000073733E+03 0.59078E-02 -0.29476E-02 1856 0.339E-01 0.609E-01 DAV: 4 -0.663997845533E+03 0.22282E-02 -0.15013E-02 1792 0.266E-01 0.186E-01 DAV: 5 -0.663997815508E+03 0.30025E-04 -0.26613E-03 1696 0.122E-01 0.101E-01 DAV: 6 -0.663997836077E+03 -0.20569E-04 -0.75380E-04 1728 0.573E-02 68 F= -.67330334E+03 E0= -.67330334E+03 d E =-.166210E+00 curvature: -2.43 expect dE=-0.107E+01 dE for cont linesearch -0.126E-02 trial: gam= 0.46932 g(F)= 0.440E+00 g(S)= 0.000E+00 ort = 0.503E-01 (trialstep = 0.284E+00) search vector abs. value= 0.156E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664077658570E+03 -0.79843E-01 -0.10874E+01 1408 0.596E+00 0.138E+00 DAV: 2 -0.664101168921E+03 -0.23510E-01 -0.28259E-01 1664 0.944E-01 0.556E-01 DAV: 3 -0.664099640857E+03 0.15281E-02 -0.94778E-03 1792 0.191E-01 0.313E-01 DAV: 4 -0.664099108702E+03 0.53215E-03 -0.34992E-03 1664 0.133E-01 0.109E-01 DAV: 5 -0.664099116241E+03 -0.75391E-05 -0.67955E-04 1728 0.655E-02 69 F= -.67340552E+03 E0= -.67340552E+03 d E =-.102178E+00 trial-energy change: -0.102178 1 .order -0.102155 -0.131399 -0.072910 step: 0.6372(harm= 0.6372) dis= 0.04336 next Energy= -673.450937 (dE=-0.148E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664109000408E+03 -0.98917E-02 -0.16874E+01 1408 0.743E+00 0.172E+00 DAV: 2 -0.664145778691E+03 -0.36778E-01 -0.44205E-01 1664 0.118E+00 0.694E-01 DAV: 3 -0.664143263742E+03 0.25149E-02 -0.14573E-02 1824 0.239E-01 0.392E-01 DAV: 4 -0.664142396837E+03 0.86691E-03 -0.56485E-03 1728 0.166E-01 0.136E-01 DAV: 5 -0.664142368962E+03 0.27876E-04 -0.10895E-03 1728 0.826E-02 0.625E-02 DAV: 6 -0.664142411077E+03 -0.42115E-04 -0.25994E-04 1536 0.333E-02 70 F= -.67344961E+03 E0= -.67344961E+03 d E =-.146274E+00 curvature: -1.07 expect dE=-0.538E+00 dE for cont linesearch -0.513E-04 trial: gam= 1.27112 g(F)= 0.501E+00 g(S)= 0.000E+00 ort =-0.863E-02 (trialstep = 0.184E+00) search vector abs. value= 0.300E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664200067356E+03 -0.57698E-01 -0.93786E+00 1472 0.552E+00 0.123E+00 DAV: 2 -0.664220373344E+03 -0.20306E-01 -0.23227E-01 1728 0.846E-01 0.465E-01 DAV: 3 -0.664219214729E+03 0.11586E-02 -0.65122E-03 1792 0.155E-01 0.269E-01 DAV: 4 -0.664218965132E+03 0.24960E-03 -0.32653E-03 1632 0.120E-01 0.921E-02 DAV: 5 -0.664218990913E+03 -0.25781E-04 -0.52791E-04 1728 0.541E-02 71 F= -.67352732E+03 E0= -.67352732E+03 d E =-.777081E-01 trial-energy change: -0.077708 1 .order -0.077770 -0.090361 -0.065179 step: 0.6612(harm= 0.6612) dis= 0.06430 next Energy= -673.611734 (dE=-0.162E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664172025405E+03 0.46940E-01 -0.62780E+01 1408 0.143E+01 0.315E+00 DAV: 2 -0.664309963810E+03 -0.13794E+00 -0.15766E+00 1728 0.220E+00 0.122E+00 DAV: 3 -0.664301678335E+03 0.82855E-02 -0.44189E-02 1920 0.406E-01 0.720E-01 DAV: 4 -0.664299428829E+03 0.22495E-02 -0.22234E-02 1632 0.309E-01 0.245E-01 DAV: 5 -0.664299342435E+03 0.86394E-04 -0.35979E-03 1728 0.140E-01 0.120E-01 DAV: 6 -0.664299416849E+03 -0.74414E-04 -0.93008E-04 1600 0.571E-02 72 F= -.67360989E+03 E0= -.67360989E+03 d E =-.160279E+00 curvature: -2.02 expect dE=-0.145E+01 dE for cont linesearch -0.214E-04 trial: gam= 1.26315 g(F)= 0.717E+00 g(S)= 0.000E+00 ort =-0.563E-02 (trialstep = 0.153E+00) search vector abs. value= 0.549E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664366979049E+03 -0.67637E-01 -0.13882E+01 1408 0.652E+00 0.105E+00 DAV: 2 -0.664395110093E+03 -0.28131E-01 -0.32990E-01 1664 0.980E-01 0.561E-01 DAV: 3 -0.664393720887E+03 0.13892E-02 -0.85384E-03 1824 0.172E-01 0.362E-01 DAV: 4 -0.664393165735E+03 0.55515E-03 -0.56991E-03 1632 0.163E-01 0.113E-01 DAV: 5 -0.664393194897E+03 -0.29161E-04 -0.10693E-03 1728 0.713E-02 0.642E-02 DAV: 6 -0.664393231413E+03 -0.36516E-04 -0.33064E-04 1568 0.344E-02 73 F= -.67370520E+03 E0= -.67370520E+03 d E =-.953120E-01 trial-energy change: -0.095312 1 .order -0.094574 -0.108446 -0.080702 step: 0.4543(harm= 0.5974) dis= 0.05975 next Energy= -673.790470 (dE=-0.181E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664391974208E+03 0.12207E-02 -0.53976E+01 1408 0.129E+01 0.205E+00 DAV: 2 -0.664503332160E+03 -0.11136E+00 -0.13066E+00 1696 0.194E+00 0.113E+00 DAV: 3 -0.664497308475E+03 0.60237E-02 -0.33000E-02 1824 0.334E-01 0.731E-01 DAV: 4 -0.664494638115E+03 0.26704E-02 -0.22338E-02 1664 0.315E-01 0.232E-01 DAV: 5 -0.664494574872E+03 0.63243E-04 -0.40288E-03 1696 0.138E-01 0.126E-01 DAV: 6 -0.664494579397E+03 -0.45253E-05 -0.11788E-03 1728 0.633E-02 0.616E-02 DAV: 7 -0.664494591206E+03 -0.11808E-04 -0.11169E-04 1184 0.296E-02 74 F= -.67380887E+03 E0= -.67380887E+03 d E =-.198976E+00 curvature: -2.07 expect dE=-0.634E+00 dE for cont linesearch -0.953E-02 ZBRENT: extrapolating opt : 0.5841 next Energy= -673.819186 (dE=-0.209E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664485776788E+03 0.88026E-02 -0.10026E+01 1408 0.554E+00 0.877E-01 DAV: 2 -0.664506052880E+03 -0.20276E-01 -0.23851E-01 1664 0.833E-01 0.481E-01 DAV: 3 -0.664504999956E+03 0.10529E-02 -0.62383E-03 1824 0.146E-01 0.305E-01 DAV: 4 -0.664504524459E+03 0.47550E-03 -0.40580E-03 1696 0.138E-01 0.967E-02 DAV: 5 -0.664504542080E+03 -0.17621E-04 -0.76896E-04 1696 0.599E-02 75 F= -.67381957E+03 E0= -.67381957E+03 d E =-.209683E+00 curvature: -2.24 expect dE=-0.100E+01 dE for cont linesearch -0.147E-04 trial: gam= 0.62773 g(F)= 0.447E+00 g(S)= 0.000E+00 ort = 0.599E-02 (trialstep = 0.239E+00) search vector abs. value= 0.262E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664566295142E+03 -0.61771E-01 -0.15037E+01 1408 0.698E+00 0.110E+00 DAV: 2 -0.664596550822E+03 -0.30256E-01 -0.35677E-01 1632 0.104E+00 0.487E-01 DAV: 3 -0.664595034196E+03 0.15166E-02 -0.98909E-03 1792 0.192E-01 0.293E-01 DAV: 4 -0.664594530987E+03 0.50321E-03 -0.49870E-03 1696 0.147E-01 0.115E-01 DAV: 5 -0.664594520941E+03 0.10046E-04 -0.87903E-04 1792 0.688E-02 76 F= -.67390972E+03 E0= -.67390972E+03 d E =-.901430E-01 trial-energy change: -0.090143 1 .order -0.090033 -0.107871 -0.072196 step: 0.7230(harm= 0.7230) dis= 0.06261 next Energy= -673.982659 (dE=-0.163E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664552109709E+03 0.42421E-01 -0.61539E+01 1408 0.141E+01 0.224E+00 DAV: 2 -0.664677871007E+03 -0.12576E+00 -0.14793E+00 1696 0.211E+00 0.992E-01 DAV: 3 -0.664671066869E+03 0.68041E-02 -0.39204E-02 1856 0.381E-01 0.596E-01 DAV: 4 -0.664668851177E+03 0.22157E-02 -0.21063E-02 1728 0.297E-01 0.230E-01 DAV: 5 -0.664668712075E+03 0.13910E-03 -0.36687E-03 1824 0.141E-01 0.106E-01 DAV: 6 -0.664668808493E+03 -0.96418E-04 -0.88969E-04 1696 0.573E-02 77 F= -.67398431E+03 E0= -.67398431E+03 d E =-.164741E+00 curvature: -2.10 expect dE=-0.127E+01 dE for cont linesearch -0.387E-05 trial: gam= 1.36306 g(F)= 0.607E+00 g(S)= 0.000E+00 ort =-0.220E-02 (trialstep = 0.161E+00) search vector abs. value= 0.547E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664728205971E+03 -0.59494E-01 -0.14064E+01 1408 0.681E+00 0.123E+00 DAV: 2 -0.664756465991E+03 -0.28260E-01 -0.32247E-01 1696 0.100E+00 0.510E-01 DAV: 3 -0.664754926242E+03 0.15397E-02 -0.87960E-03 1824 0.179E-01 0.305E-01 DAV: 4 -0.664754539292E+03 0.38695E-03 -0.49049E-03 1664 0.146E-01 0.112E-01 DAV: 5 -0.664754550763E+03 -0.11471E-04 -0.86587E-04 1888 0.685E-02 78 F= -.67406971E+03 E0= -.67406971E+03 d E =-.853945E-01 trial-energy change: -0.085395 1 .order -0.084530 -0.097216 -0.071844 step: 0.4506(harm= 0.6165) dis= 0.05312 next Energy= -674.139437 (dE=-0.155E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664756359754E+03 -0.18205E-02 -0.45506E+01 1408 0.123E+01 0.221E+00 DAV: 2 -0.664847978974E+03 -0.91619E-01 -0.10476E+00 1696 0.180E+00 0.923E-01 DAV: 3 -0.664842571931E+03 0.54070E-02 -0.28708E-02 1856 0.328E-01 0.548E-01 DAV: 4 -0.664841003470E+03 0.15685E-02 -0.16297E-02 1696 0.264E-01 0.202E-01 DAV: 5 -0.664840895319E+03 0.10815E-03 -0.28352E-03 1920 0.125E-01 0.904E-02 DAV: 6 -0.664840950072E+03 -0.54752E-04 -0.67461E-04 1632 0.483E-02 79 F= -.67415585E+03 E0= -.67415585E+03 d E =-.171539E+00 curvature: -2.42 expect dE=-0.692E+00 dE for cont linesearch -0.978E-02 ZBRENT: extrapolating opt : 0.5952 next Energy= -674.166604 (dE=-0.182E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664830520960E+03 0.10374E-01 -0.11351E+01 1408 0.612E+00 0.110E+00 DAV: 2 -0.664853218966E+03 -0.22698E-01 -0.25985E-01 1664 0.899E-01 0.456E-01 DAV: 3 -0.664851988593E+03 0.12304E-02 -0.73701E-03 1856 0.163E-01 0.275E-01 DAV: 4 -0.664851596322E+03 0.39227E-03 -0.40119E-03 1664 0.134E-01 0.100E-01 DAV: 5 -0.664851598779E+03 -0.24564E-05 -0.70902E-04 1728 0.618E-02 80 F= -.67416659E+03 E0= -.67416659E+03 d E =-.182271E+00 curvature: -2.66 expect dE=-0.112E+01 dE for cont linesearch -0.898E-06 trial: gam= 0.66365 g(F)= 0.422E+00 g(S)= 0.000E+00 ort =-0.136E-02 (trialstep = 0.248E+00) search vector abs. value= 0.283E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664888287257E+03 -0.36691E-01 -0.18075E+01 1472 0.767E+00 0.154E+00 DAV: 2 -0.664925842100E+03 -0.37555E-01 -0.43250E-01 1632 0.115E+00 0.621E-01 DAV: 3 -0.664923444625E+03 0.23975E-02 -0.12285E-02 1792 0.221E-01 0.334E-01 DAV: 4 -0.664922863638E+03 0.58099E-03 -0.46925E-03 1728 0.146E-01 0.110E-01 DAV: 5 -0.664922914440E+03 -0.50803E-04 -0.84356E-04 1728 0.647E-02 81 F= -.67424149E+03 E0= -.67424149E+03 d E =-.748991E-01 trial-energy change: -0.074899 1 .order -0.074830 -0.104202 -0.045458 step: 0.4395(harm= 0.4395) dis= 0.03230 next Energy= -674.259005 (dE=-0.924E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664917255770E+03 0.56079E-02 -0.10831E+01 1472 0.594E+00 0.120E+00 DAV: 2 -0.664939833811E+03 -0.22578E-01 -0.26007E-01 1632 0.890E-01 0.480E-01 DAV: 3 -0.664938428539E+03 0.14053E-02 -0.73377E-03 1824 0.170E-01 0.252E-01 DAV: 4 -0.664938113255E+03 0.31528E-03 -0.27623E-03 1696 0.112E-01 0.825E-02 DAV: 5 -0.664938157338E+03 -0.44082E-04 -0.49055E-04 1632 0.495E-02 82 F= -.67425966E+03 E0= -.67425966E+03 d E =-.930711E-01 curvature: -1.48 expect dE=-0.433E+00 dE for cont linesearch -0.945E-07 trial: gam= 0.67365 g(F)= 0.293E+00 g(S)= 0.000E+00 ort = 0.425E-03 (trialstep = 0.286E+00) search vector abs. value= 0.158E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664975632955E+03 -0.37520E-01 -0.15573E+01 1408 0.715E+00 0.107E+00 DAV: 2 -0.665006048133E+03 -0.30415E-01 -0.34820E-01 1664 0.103E+00 0.549E-01 DAV: 3 -0.665004446255E+03 0.16019E-02 -0.80774E-03 1856 0.172E-01 0.353E-01 DAV: 4 -0.665003848885E+03 0.59737E-03 -0.60959E-03 1632 0.164E-01 0.101E-01 DAV: 5 -0.665003874558E+03 -0.25674E-04 -0.10975E-03 1696 0.704E-02 0.679E-02 DAV: 6 -0.665003889104E+03 -0.14546E-04 -0.33668E-04 1504 0.342E-02 83 F= -.67432958E+03 E0= -.67432958E+03 d E =-.699220E-01 trial-energy change: -0.069922 1 .order -0.069317 -0.083958 -0.054677 step: 0.6965(harm= 0.8203) dis= 0.03397 next Energy= -674.370582 (dE=-0.111E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.664986996200E+03 0.16878E-01 -0.32086E+01 1408 0.103E+01 0.154E+00 DAV: 2 -0.665050049681E+03 -0.63053E-01 -0.72274E-01 1664 0.148E+00 0.797E-01 DAV: 3 -0.665046616376E+03 0.34333E-02 -0.16863E-02 1856 0.249E-01 0.512E-01 DAV: 4 -0.665045202995E+03 0.14134E-02 -0.12649E-02 1664 0.236E-01 0.148E-01 DAV: 5 -0.665045218977E+03 -0.15982E-04 -0.22697E-03 1664 0.101E-01 0.980E-02 DAV: 6 -0.665045222015E+03 -0.30375E-05 -0.70939E-04 1600 0.492E-02 84 F= -.67437726E+03 E0= -.67437726E+03 d E =-.117607E+00 curvature: -2.08 expect dE=-0.654E+00 dE for cont linesearch -0.168E-02 trial: gam= 0.90271 g(F)= 0.314E+00 g(S)= 0.000E+00 ort = 0.356E-01 (trialstep = 0.349E+00) search vector abs. value= 0.166E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665076077804E+03 -0.30859E-01 -0.23378E+01 1408 0.886E+00 0.159E+00 DAV: 2 -0.665121999551E+03 -0.45922E-01 -0.53632E-01 1696 0.129E+00 0.587E-01 DAV: 3 -0.665118407283E+03 0.35923E-02 -0.12943E-02 1760 0.231E-01 0.338E-01 DAV: 4 -0.665117291089E+03 0.11162E-02 -0.72174E-03 1664 0.176E-01 0.116E-01 DAV: 5 -0.665117311839E+03 -0.20750E-04 -0.12316E-03 1792 0.777E-02 0.654E-02 DAV: 6 -0.665117344235E+03 -0.32396E-04 -0.23415E-04 1440 0.297E-02 85 F= -.67445567E+03 E0= -.67445567E+03 d E =-.784065E-01 trial-energy change: -0.078406 1 .order -0.077934 -0.120749 -0.035118 step: 0.4859(harm= 0.4922) dis= 0.02271 next Energy= -674.462583 (dE=-0.853E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665115726298E+03 0.15855E-02 -0.35943E+00 1408 0.348E+00 0.628E-01 DAV: 2 -0.665122734739E+03 -0.70084E-02 -0.81943E-02 1696 0.506E-01 0.230E-01 DAV: 3 -0.665122180188E+03 0.55455E-03 -0.19459E-03 1824 0.896E-02 0.131E-01 DAV: 4 -0.665122041724E+03 0.13846E-03 -0.10957E-03 1664 0.697E-02 0.440E-02 DAV: 5 -0.665122081505E+03 -0.39781E-04 -0.19459E-04 1536 0.319E-02 86 F= -.67446294E+03 E0= -.67446294E+03 d E =-.856718E-01 curvature: -1.18 expect dE=-0.238E+00 dE for cont linesearch -0.174E-04 trial: gam= 0.79838 g(F)= 0.202E+00 g(S)= 0.000E+00 ort = 0.495E-02 (trialstep = 0.376E+00) search vector abs. value= 0.127E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665138057484E+03 -0.16016E-01 -0.18895E+01 1408 0.802E+00 0.123E+00 DAV: 2 -0.665175131418E+03 -0.37074E-01 -0.42052E-01 1664 0.116E+00 0.633E-01 DAV: 3 -0.665172581506E+03 0.25499E-02 -0.96461E-03 1888 0.205E-01 0.364E-01 DAV: 4 -0.665171716130E+03 0.86538E-03 -0.60116E-03 1696 0.161E-01 0.122E-01 DAV: 5 -0.665171693940E+03 0.22189E-04 -0.11613E-03 1760 0.826E-02 0.565E-02 DAV: 6 -0.665171743463E+03 -0.49522E-04 -0.24864E-04 1600 0.314E-02 87 F= -.67452038E+03 E0= -.67452038E+03 d E =-.574400E-01 trial-energy change: -0.057440 1 .order -0.057254 -0.077360 -0.037149 step: 0.7242(harm= 0.7242) dis= 0.02780 next Energy= -674.537351 (dE=-0.744E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665153736367E+03 0.17958E-01 -0.16144E+01 1408 0.741E+00 0.114E+00 DAV: 2 -0.665185496292E+03 -0.31760E-01 -0.36059E-01 1664 0.107E+00 0.587E-01 DAV: 3 -0.665183301118E+03 0.21952E-02 -0.82527E-03 1888 0.189E-01 0.346E-01 DAV: 4 -0.665182521907E+03 0.77921E-03 -0.52669E-03 1696 0.152E-01 0.113E-01 DAV: 5 -0.665182516688E+03 0.52187E-05 -0.10652E-03 1760 0.792E-02 0.528E-02 DAV: 6 -0.665182573911E+03 -0.57223E-04 -0.21866E-04 1440 0.299E-02 88 F= -.67453851E+03 E0= -.67453851E+03 d E =-.755727E-01 curvature: -2.24 expect dE=-0.588E+00 dE for cont linesearch -0.312E-04 trial: gam= 1.11288 g(F)= 0.263E+00 g(S)= 0.000E+00 ort = 0.421E-02 (trialstep = 0.307E+00) search vector abs. value= 0.184E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665199698684E+03 -0.17182E-01 -0.20880E+01 1408 0.837E+00 0.137E+00 DAV: 2 -0.665241003215E+03 -0.41305E-01 -0.47263E-01 1632 0.121E+00 0.561E-01 DAV: 3 -0.665238431789E+03 0.25714E-02 -0.11398E-02 1824 0.218E-01 0.320E-01 DAV: 4 -0.665237691806E+03 0.73998E-03 -0.65715E-03 1632 0.168E-01 0.117E-01 DAV: 5 -0.665237733874E+03 -0.42068E-04 -0.12137E-03 1824 0.743E-02 0.596E-02 DAV: 6 -0.665237789018E+03 -0.55144E-04 -0.26249E-04 1568 0.297E-02 89 F= -.67459963E+03 E0= -.67459963E+03 d E =-.611259E-01 trial-energy change: -0.061126 1 .order -0.060233 -0.082104 -0.038362 step: 0.5293(harm= 0.5762) dis= 0.02555 next Energy= -674.613863 (dE=-0.754E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665230867505E+03 0.68664E-02 -0.10957E+01 1408 0.607E+00 0.992E-01 DAV: 2 -0.665252444838E+03 -0.21577E-01 -0.24712E-01 1664 0.875E-01 0.406E-01 DAV: 3 -0.665251094694E+03 0.13501E-02 -0.59085E-03 1824 0.157E-01 0.232E-01 DAV: 4 -0.665250708654E+03 0.38604E-03 -0.33997E-03 1632 0.122E-01 0.842E-02 DAV: 5 -0.665250737848E+03 -0.29194E-04 -0.63487E-04 1760 0.540E-02 90 F= -.67461689E+03 E0= -.67461689E+03 d E =-.783800E-01 curvature: -1.93 expect dE=-0.347E+00 dE for cont linesearch -0.987E-03 trial: gam= 0.60776 g(F)= 0.180E+00 g(S)= 0.000E+00 ort = 0.307E-01 (trialstep = 0.351E+00) search vector abs. value= 0.898E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665266720433E+03 -0.16012E-01 -0.14470E+01 1408 0.699E+00 0.126E+00 DAV: 2 -0.665295583963E+03 -0.28864E-01 -0.34655E-01 1728 0.103E+00 0.541E-01 DAV: 3 -0.665293300981E+03 0.22830E-02 -0.84518E-03 1888 0.188E-01 0.331E-01 DAV: 4 -0.665292636806E+03 0.66418E-03 -0.72577E-03 1632 0.169E-01 0.116E-01 DAV: 5 -0.665292585810E+03 0.50995E-04 -0.13941E-03 1824 0.791E-02 0.614E-02 DAV: 6 -0.665292621877E+03 -0.36066E-04 -0.31201E-04 1568 0.304E-02 91 F= -.67466448E+03 E0= -.67466448E+03 d E =-.475947E-01 trial-energy change: -0.047595 1 .order -0.047596 -0.069793 -0.025398 step: 0.5525(harm= 0.5525) dis= 0.01754 next Energy= -674.671750 (dE=-0.549E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665288158361E+03 0.44274E-02 -0.47472E+00 1472 0.400E+00 0.729E-01 DAV: 2 -0.665297615790E+03 -0.94574E-02 -0.11341E-01 1728 0.590E-01 0.307E-01 DAV: 3 -0.665296870544E+03 0.74525E-03 -0.27180E-03 1888 0.106E-01 0.186E-01 DAV: 4 -0.665296673186E+03 0.19736E-03 -0.23103E-03 1664 0.962E-02 0.641E-02 DAV: 5 -0.665296677882E+03 -0.46957E-05 -0.44036E-04 1632 0.448E-02 92 F= -.67467183E+03 E0= -.67467183E+03 d E =-.549377E-01 curvature: -1.25 expect dE=-0.217E+00 dE for cont linesearch -0.722E-07 trial: gam= 1.09089 g(F)= 0.173E+00 g(S)= 0.000E+00 ort = 0.228E-03 (trialstep = 0.283E+00) search vector abs. value= 0.124E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665310499659E+03 -0.13826E-01 -0.11694E+01 1472 0.631E+00 0.969E-01 DAV: 2 -0.665333994340E+03 -0.23495E-01 -0.27605E-01 1728 0.921E-01 0.454E-01 DAV: 3 -0.665332495885E+03 0.14985E-02 -0.66998E-03 1920 0.164E-01 0.291E-01 DAV: 4 -0.665332031299E+03 0.46459E-03 -0.57200E-03 1632 0.146E-01 0.111E-01 DAV: 5 -0.665331994182E+03 0.37116E-04 -0.10700E-03 1888 0.700E-02 0.522E-02 DAV: 6 -0.665332033680E+03 -0.39498E-04 -0.22483E-04 1504 0.261E-02 93 F= -.67471105E+03 E0= -.67471105E+03 d E =-.392190E-01 trial-energy change: -0.039219 1 .order -0.038834 -0.049157 -0.028511 step: 0.6739(harm= 0.6739) dis= 0.02536 next Energy= -674.730346 (dE=-0.585E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665305680203E+03 0.26314E-01 -0.22317E+01 1408 0.872E+00 0.133E+00 DAV: 2 -0.665350592820E+03 -0.44913E-01 -0.52732E-01 1728 0.127E+00 0.626E-01 DAV: 3 -0.665347728595E+03 0.28642E-02 -0.12736E-02 1888 0.225E-01 0.404E-01 DAV: 4 -0.665346760849E+03 0.96775E-03 -0.10966E-02 1632 0.203E-01 0.155E-01 DAV: 5 -0.665346660232E+03 0.10062E-03 -0.20464E-03 1888 0.967E-02 0.734E-02 DAV: 6 -0.665346707017E+03 -0.46785E-04 -0.43874E-04 1568 0.364E-02 94 F= -.67473113E+03 E0= -.67473113E+03 d E =-.593028E-01 curvature: -2.41 expect dE=-0.396E+00 dE for cont linesearch -0.137E-05 trial: gam= 0.76391 g(F)= 0.164E+00 g(S)= 0.000E+00 ort = 0.839E-03 (trialstep = 0.361E+00) search vector abs. value= 0.891E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665363191707E+03 -0.16531E-01 -0.12845E+01 1408 0.662E+00 0.118E+00 DAV: 2 -0.665389866425E+03 -0.26675E-01 -0.30995E-01 1696 0.986E-01 0.515E-01 DAV: 3 -0.665388019768E+03 0.18467E-02 -0.78804E-03 1824 0.183E-01 0.292E-01 DAV: 4 -0.665387481936E+03 0.53783E-03 -0.42151E-03 1664 0.137E-01 0.988E-02 DAV: 5 -0.665387486746E+03 -0.48102E-05 -0.76046E-04 1824 0.625E-02 95 F= -.67477186E+03 E0= -.67477186E+03 d E =-.407283E-01 trial-energy change: -0.040728 1 .order -0.040444 -0.059473 -0.021414 step: 0.5645(harm= 0.5645) dis= 0.01744 next Energy= -674.777598 (dE=-0.465E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665385510634E+03 0.19713E-02 -0.40612E+00 1408 0.372E+00 0.673E-01 DAV: 2 -0.665393979047E+03 -0.84684E-02 -0.98696E-02 1696 0.555E-01 0.292E-01 DAV: 3 -0.665393379625E+03 0.59942E-03 -0.24473E-03 1856 0.104E-01 0.165E-01 DAV: 4 -0.665393214324E+03 0.16530E-03 -0.13605E-03 1600 0.793E-02 0.564E-02 DAV: 5 -0.665393228116E+03 -0.13792E-04 -0.24958E-04 1472 0.372E-02 96 F= -.67477760E+03 E0= -.67477760E+03 d E =-.464692E-01 curvature: -1.53 expect dE=-0.245E+00 dE for cont linesearch -0.535E-05 trial: gam= 1.01710 g(F)= 0.161E+00 g(S)= 0.000E+00 ort =-0.177E-02 (trialstep = 0.332E+00) search vector abs. value= 0.108E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665405922146E+03 -0.12708E-01 -0.13165E+01 1408 0.670E+00 0.118E+00 DAV: 2 -0.665433450206E+03 -0.27528E-01 -0.31454E-01 1728 0.991E-01 0.567E-01 DAV: 3 -0.665431574198E+03 0.18760E-02 -0.67210E-03 1856 0.174E-01 0.332E-01 DAV: 4 -0.665431112272E+03 0.46193E-03 -0.46991E-03 1696 0.141E-01 0.103E-01 DAV: 5 -0.665431115514E+03 -0.32418E-05 -0.88748E-04 1760 0.703E-02 97 F= -.67481642E+03 E0= -.67481642E+03 d E =-.388249E-01 trial-energy change: -0.038825 1 .order -0.039517 -0.052738 -0.026295 step: 0.9126(harm= 0.6619) dis= 0.03166 next Energy= -674.835721 (dE=-0.581E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665353936760E+03 0.77176E-01 -0.40316E+01 1408 0.117E+01 0.210E+00 DAV: 2 -0.665438347420E+03 -0.84411E-01 -0.96231E-01 1696 0.173E+00 0.986E-01 DAV: 3 -0.665432538544E+03 0.58089E-02 -0.20725E-02 1856 0.305E-01 0.576E-01 DAV: 4 -0.665431073812E+03 0.14647E-02 -0.14119E-02 1696 0.244E-01 0.179E-01 DAV: 5 -0.665431046922E+03 0.26890E-04 -0.27238E-03 1792 0.123E-01 0.867E-02 DAV: 6 -0.665431103611E+03 -0.56688E-04 -0.40674E-04 1600 0.363E-02 98 F= -.67481818E+03 E0= -.67481818E+03 d E =-.405795E-01 curvature: -0.95 expect dE=-0.367E+00 dE for cont linesearch -0.426E-02 ZBRENT: interpolating opt : 0.6413 next Energy= -674.827601 (dE=-0.500E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665425043350E+03 0.60036E-02 -0.87827E+00 1408 0.547E+00 0.942E-01 DAV: 2 -0.665443423782E+03 -0.18380E-01 -0.21076E-01 1696 0.810E-01 0.479E-01 DAV: 3 -0.665442238016E+03 0.11858E-02 -0.44736E-03 1760 0.141E-01 0.303E-01 DAV: 4 -0.665441993479E+03 0.24454E-03 -0.35191E-03 1632 0.121E-01 0.945E-02 DAV: 5 -0.665442008295E+03 -0.14815E-04 -0.68187E-04 1824 0.617E-02 99 F= -.67482824E+03 E0= -.67482824E+03 d E =-.506402E-01 curvature: -2.11 expect dE=-0.375E+00 dE for cont linesearch -0.382E-04 trial: gam= 1.06324 g(F)= 0.178E+00 g(S)= 0.000E+00 ort =-0.442E-02 (trialstep = 0.306E+00) search vector abs. value= 0.139E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665451981150E+03 -0.99877E-02 -0.14604E+01 1408 0.701E+00 0.111E+00 DAV: 2 -0.665481583203E+03 -0.29602E-01 -0.34429E-01 1728 0.103E+00 0.498E-01 DAV: 3 -0.665479493208E+03 0.20900E-02 -0.78331E-03 1760 0.181E-01 0.301E-01 DAV: 4 -0.665478756417E+03 0.73679E-03 -0.50659E-03 1632 0.150E-01 0.105E-01 DAV: 5 -0.665478732737E+03 0.23680E-04 -0.94873E-04 1760 0.706E-02 100 F= -.67486559E+03 E0= -.67486559E+03 d E =-.373502E-01 trial-energy change: -0.037350 1 .order -0.037140 -0.052990 -0.021290 step: 0.5116(harm= 0.5116) dis= 0.02370 next Energy= -674.872529 (dE=-0.443E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665472369531E+03 0.63869E-02 -0.65804E+00 1408 0.470E+00 0.773E-01 DAV: 2 -0.665485857943E+03 -0.13488E-01 -0.15735E-01 1728 0.695E-01 0.333E-01 DAV: 3 -0.665484916747E+03 0.94120E-03 -0.34602E-03 1792 0.122E-01 0.200E-01 DAV: 4 -0.665484595183E+03 0.32156E-03 -0.22806E-03 1632 0.103E-01 0.696E-02 DAV: 5 -0.665484583271E+03 0.11913E-04 -0.45196E-04 1728 0.501E-02 101 F= -.67487188E+03 E0= -.67487188E+03 d E =-.436363E-01 curvature: -2.05 expect dE=-0.224E+00 dE for cont linesearch -0.189E-04 trial: gam= 0.63359 g(F)= 0.109E+00 g(S)= 0.000E+00 ort =-0.358E-02 (trialstep = 0.347E+00) search vector abs. value= 0.662E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665495371888E+03 -0.10777E-01 -0.85586E+00 1408 0.543E+00 0.103E+00 DAV: 2 -0.665513547510E+03 -0.18176E-01 -0.21117E-01 1760 0.821E-01 0.557E-01 DAV: 3 -0.665512231970E+03 0.13155E-02 -0.49250E-03 1792 0.149E-01 0.327E-01 DAV: 4 -0.665511957752E+03 0.27422E-03 -0.35463E-03 1696 0.125E-01 0.924E-02 DAV: 5 -0.665511949632E+03 0.81199E-05 -0.73267E-04 1728 0.615E-02 102 F= -.67490016E+03 E0= -.67490016E+03 d E =-.282837E-01 trial-energy change: -0.028284 1 .order -0.028574 -0.037189 -0.019959 step: 0.7493(harm= 0.7493) dis= 0.02280 next Energy= -674.912011 (dE=-0.401E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665499523916E+03 0.12434E-01 -0.11483E+01 1408 0.629E+00 0.120E+00 DAV: 2 -0.665523985692E+03 -0.24462E-01 -0.28319E-01 1760 0.951E-01 0.638E-01 DAV: 3 -0.665522222237E+03 0.17635E-02 -0.66116E-03 1792 0.173E-01 0.369E-01 DAV: 4 -0.665521830889E+03 0.39135E-03 -0.45607E-03 1696 0.141E-01 0.107E-01 DAV: 5 -0.665521812817E+03 0.18072E-04 -0.94204E-04 1760 0.697E-02 103 F= -.67491111E+03 E0= -.67491111E+03 d E =-.392375E-01 curvature: -2.32 expect dE=-0.306E+00 dE for cont linesearch -0.163E-07 trial: gam= 1.21827 g(F)= 0.132E+00 g(S)= 0.000E+00 ort =-0.684E-04 (trialstep = 0.254E+00) search vector abs. value= 0.111E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665533112467E+03 -0.11282E-01 -0.72195E+00 1408 0.500E+00 0.824E-01 DAV: 2 -0.665548451398E+03 -0.15339E-01 -0.17668E-01 1696 0.755E-01 0.370E-01 DAV: 3 -0.665547564464E+03 0.88693E-03 -0.39973E-03 1792 0.135E-01 0.209E-01 DAV: 4 -0.665547362045E+03 0.20242E-03 -0.22166E-03 1664 0.945E-02 0.774E-02 DAV: 5 -0.665547364551E+03 -0.25065E-05 -0.39235E-04 1728 0.489E-02 104 F= -.67493772E+03 E0= -.67493772E+03 d E =-.266113E-01 trial-energy change: -0.026611 1 .order -0.026754 -0.033526 -0.019983 step: 0.6287(harm= 0.6287) dis= 0.02560 next Energy= -674.952609 (dE=-0.415E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665529512772E+03 0.17849E-01 -0.15714E+01 1408 0.737E+00 0.123E+00 DAV: 2 -0.665562681140E+03 -0.33168E-01 -0.38273E-01 1728 0.111E+00 0.550E-01 DAV: 3 -0.665560704892E+03 0.19762E-02 -0.87454E-03 1792 0.198E-01 0.310E-01 DAV: 4 -0.665560215530E+03 0.48936E-03 -0.47615E-03 1632 0.139E-01 0.114E-01 DAV: 5 -0.665560211609E+03 0.39204E-05 -0.85220E-04 1888 0.716E-02 105 F= -.67495208E+03 E0= -.67495208E+03 d E =-.409630E-01 curvature: -2.65 expect dE=-0.402E+00 dE for cont linesearch -0.130E-07 trial: gam= 1.11019 g(F)= 0.151E+00 g(S)= 0.000E+00 ort = 0.738E-04 (trialstep = 0.240E+00) search vector abs. value= 0.153E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665572497801E+03 -0.12282E-01 -0.98666E+00 1408 0.583E+00 0.102E+00 DAV: 2 -0.665593156992E+03 -0.20659E-01 -0.23067E-01 1664 0.854E-01 0.457E-01 DAV: 3 -0.665591849040E+03 0.13080E-02 -0.49103E-03 1792 0.151E-01 0.264E-01 DAV: 4 -0.665591558963E+03 0.29008E-03 -0.37106E-03 1600 0.131E-01 0.786E-02 DAV: 5 -0.665591558294E+03 0.66870E-06 -0.69126E-04 1728 0.597E-02 106 F= -.67498141E+03 E0= -.67498141E+03 d E =-.293326E-01 trial-energy change: -0.029333 1 .order -0.029217 -0.036411 -0.022022 step: 0.6082(harm= 0.6082) dis= 0.03317 next Energy= -674.998144 (dE=-0.461E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665565746341E+03 0.25813E-01 -0.23147E+01 1408 0.892E+00 0.157E+00 DAV: 2 -0.665613986211E+03 -0.48240E-01 -0.53879E-01 1632 0.131E+00 0.707E-01 DAV: 3 -0.665610897897E+03 0.30883E-02 -0.11753E-02 1824 0.234E-01 0.408E-01 DAV: 4 -0.665610060233E+03 0.83766E-03 -0.91464E-03 1664 0.207E-01 0.123E-01 DAV: 5 -0.665610014600E+03 0.45633E-04 -0.17088E-03 1696 0.924E-02 0.716E-02 DAV: 6 -0.665610021737E+03 -0.71374E-05 -0.43263E-04 1568 0.365E-02 107 F= -.67499666E+03 E0= -.67499666E+03 d E =-.445889E-01 curvature: -3.06 expect dE=-0.355E+00 dE for cont linesearch -0.872E-04 trial: gam= 0.77536 g(F)= 0.116E+00 g(S)= 0.000E+00 ort =-0.659E-02 (trialstep = 0.314E+00) search vector abs. value= 0.102E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665618257362E+03 -0.82428E-02 -0.10894E+01 1408 0.608E+00 0.904E-01 DAV: 2 -0.665640217268E+03 -0.21960E-01 -0.24694E-01 1664 0.887E-01 0.453E-01 DAV: 3 -0.665638933736E+03 0.12835E-02 -0.52820E-03 1792 0.156E-01 0.278E-01 DAV: 4 -0.665638580192E+03 0.35354E-03 -0.38978E-03 1632 0.139E-01 0.830E-02 DAV: 5 -0.665638581787E+03 -0.15951E-05 -0.79693E-04 1696 0.641E-02 108 F= -.67502278E+03 E0= -.67502278E+03 d E =-.261149E-01 trial-energy change: -0.026115 1 .order -0.025851 -0.034825 -0.016876 step: 0.6091(harm= 0.6091) dis= 0.02578 next Energy= -675.030449 (dE=-0.338E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665630950006E+03 0.76302E-02 -0.96211E+00 1408 0.572E+00 0.856E-01 DAV: 2 -0.665650450409E+03 -0.19500E-01 -0.21901E-01 1664 0.835E-01 0.428E-01 DAV: 3 -0.665649295718E+03 0.11547E-02 -0.46598E-03 1792 0.149E-01 0.263E-01 DAV: 4 -0.665648984231E+03 0.31149E-03 -0.35394E-03 1632 0.133E-01 0.801E-02 DAV: 5 -0.665648976222E+03 0.80087E-05 -0.74122E-04 1696 0.624E-02 109 F= -.67503074E+03 E0= -.67503074E+03 d E =-.340753E-01 curvature: -2.81 expect dE=-0.327E+00 dE for cont linesearch -0.465E-05 trial: gam= 0.93058 g(F)= 0.117E+00 g(S)= 0.000E+00 ort = 0.130E-02 (trialstep = 0.373E+00) search vector abs. value= 0.100E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665654341335E+03 -0.53571E-02 -0.14249E+01 1408 0.706E+00 0.123E+00 DAV: 2 -0.665683322617E+03 -0.28981E-01 -0.33029E-01 1632 0.104E+00 0.542E-01 DAV: 3 -0.665681570861E+03 0.17518E-02 -0.77890E-03 1792 0.192E-01 0.311E-01 DAV: 4 -0.665681141448E+03 0.42941E-03 -0.50393E-03 1632 0.154E-01 0.110E-01 DAV: 5 -0.665681129078E+03 0.12369E-04 -0.92271E-04 1696 0.713E-02 110 F= -.67506350E+03 E0= -.67506350E+03 d E =-.327606E-01 trial-energy change: -0.032761 1 .order -0.033154 -0.043921 -0.022386 step: 0.7607(harm= 0.7607) dis= 0.03147 next Energy= -675.075530 (dE=-0.448E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665663456482E+03 0.17685E-01 -0.15391E+01 1408 0.733E+00 0.129E+00 DAV: 2 -0.665694719365E+03 -0.31263E-01 -0.35695E-01 1632 0.108E+00 0.564E-01 DAV: 3 -0.665692815592E+03 0.19038E-02 -0.84776E-03 1856 0.201E-01 0.322E-01 DAV: 4 -0.665692341070E+03 0.47452E-03 -0.54448E-03 1600 0.162E-01 0.114E-01 DAV: 5 -0.665692327409E+03 0.13661E-04 -0.10086E-03 1728 0.750E-02 0.605E-02 DAV: 6 -0.665692359429E+03 -0.32020E-04 -0.23145E-04 1536 0.300E-02 111 F= -.67507504E+03 E0= -.67507504E+03 d E =-.443031E-01 curvature: -3.24 expect dE=-0.501E+00 dE for cont linesearch -0.140E-05 trial: gam= 1.42242 g(F)= 0.154E+00 g(S)= 0.000E+00 ort =-0.659E-03 (trialstep = 0.207E+00) search vector abs. value= 0.218E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665700920029E+03 -0.85926E-02 -0.95623E+00 1408 0.573E+00 0.910E-01 DAV: 2 -0.665720474692E+03 -0.19555E-01 -0.22077E-01 1696 0.846E-01 0.493E-01 DAV: 3 -0.665719401339E+03 0.10734E-02 -0.50392E-03 1792 0.148E-01 0.295E-01 DAV: 4 -0.665719142192E+03 0.25915E-03 -0.35864E-03 1600 0.127E-01 0.989E-02 DAV: 5 -0.665719153388E+03 -0.11196E-04 -0.66622E-04 1792 0.605E-02 112 F= -.67510110E+03 E0= -.67510110E+03 d E =-.260529E-01 trial-energy change: -0.026053 1 .order -0.025797 -0.031766 -0.019827 step: 0.5511(harm= 0.5511) dis= 0.03680 next Energy= -675.117303 (dE=-0.423E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665685534301E+03 0.33608E-01 -0.26327E+01 1408 0.951E+00 0.152E+00 DAV: 2 -0.665739618746E+03 -0.54084E-01 -0.61092E-01 1696 0.141E+00 0.821E-01 DAV: 3 -0.665736597955E+03 0.30208E-02 -0.13922E-02 1824 0.247E-01 0.491E-01 DAV: 4 -0.665735733582E+03 0.86437E-03 -0.98720E-03 1600 0.209E-01 0.169E-01 DAV: 5 -0.665735712438E+03 0.21144E-04 -0.18383E-03 1792 0.100E-01 0.820E-02 DAV: 6 -0.665735754465E+03 -0.42027E-04 -0.35825E-04 1600 0.346E-02 113 F= -.67511603E+03 E0= -.67511603E+03 d E =-.409874E-01 curvature: -3.93 expect dE=-0.540E+00 dE for cont linesearch -0.154E-03 trial: gam= 0.87188 g(F)= 0.138E+00 g(S)= 0.000E+00 ort =-0.926E-02 (trialstep = 0.276E+00) search vector abs. value= 0.178E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665740231974E+03 -0.45195E-02 -0.13174E+01 1408 0.665E+00 0.895E-01 DAV: 2 -0.665766967437E+03 -0.26735E-01 -0.30230E-01 1632 0.980E-01 0.473E-01 DAV: 3 -0.665765668824E+03 0.12986E-02 -0.68464E-03 1792 0.171E-01 0.293E-01 DAV: 4 -0.665765272901E+03 0.39592E-03 -0.43702E-03 1600 0.139E-01 0.111E-01 DAV: 5 -0.665765269962E+03 0.29394E-05 -0.86214E-04 1760 0.691E-02 114 F= -.67514495E+03 E0= -.67514495E+03 d E =-.289148E-01 trial-energy change: -0.028915 1 .order -0.028651 -0.035761 -0.021542 step: 0.6940(harm= 0.6940) dis= 0.04016 next Energy= -675.161001 (dE=-0.450E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665726011253E+03 0.39262E-01 -0.30173E+01 1408 0.101E+01 0.136E+00 DAV: 2 -0.665787227935E+03 -0.61217E-01 -0.69024E-01 1664 0.148E+00 0.722E-01 DAV: 3 -0.665784217647E+03 0.30103E-02 -0.15646E-02 1792 0.259E-01 0.448E-01 DAV: 4 -0.665783245896E+03 0.97175E-03 -0.10108E-02 1600 0.212E-01 0.170E-01 DAV: 5 -0.665783220686E+03 0.25210E-04 -0.19760E-03 1760 0.105E-01 0.762E-02 DAV: 6 -0.665783280097E+03 -0.59412E-04 -0.35024E-04 1600 0.364E-02 115 F= -.67516175E+03 E0= -.67516175E+03 d E =-.457195E-01 curvature: -4.77 expect dE=-0.924E+00 dE for cont linesearch -0.736E-06 trial: gam= 1.25159 g(F)= 0.194E+00 g(S)= 0.000E+00 ort = 0.524E-03 (trialstep = 0.215E+00) search vector abs. value= 0.299E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665793339482E+03 -0.10119E-01 -0.13691E+01 1408 0.685E+00 0.105E+00 DAV: 2 -0.665821045930E+03 -0.27706E-01 -0.31647E-01 1664 0.101E+00 0.508E-01 DAV: 3 -0.665819523303E+03 0.15226E-02 -0.73122E-03 1824 0.180E-01 0.312E-01 DAV: 4 -0.665819131482E+03 0.39182E-03 -0.57551E-03 1600 0.160E-01 0.111E-01 DAV: 5 -0.665819120178E+03 0.11305E-04 -0.10022E-03 1792 0.747E-02 0.543E-02 DAV: 6 -0.665819163018E+03 -0.42841E-04 -0.25791E-04 1504 0.302E-02 116 F= -.67519842E+03 E0= -.67519842E+03 d E =-.366676E-01 trial-energy change: -0.036668 1 .order -0.035860 -0.041700 -0.030021 step: 0.4961(harm= 0.7660) dis= 0.03682 next Energy= -675.219940 (dE=-0.582E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665804092878E+03 0.15027E-01 -0.23559E+01 1408 0.899E+00 0.138E+00 DAV: 2 -0.665851749030E+03 -0.47656E-01 -0.54402E-01 1664 0.132E+00 0.667E-01 DAV: 3 -0.665849046062E+03 0.27030E-02 -0.12569E-02 1824 0.237E-01 0.410E-01 DAV: 4 -0.665848306368E+03 0.73969E-03 -0.10040E-02 1600 0.211E-01 0.146E-01 DAV: 5 -0.665848261152E+03 0.45216E-04 -0.17351E-03 1792 0.984E-02 0.719E-02 DAV: 6 -0.665848310189E+03 -0.49037E-04 -0.44846E-04 1600 0.396E-02 117 F= -.67522865E+03 E0= -.67522865E+03 d E =-.668953E-01 curvature: -4.48 expect dE=-0.542E+00 dE for cont linesearch -0.655E-02 ZBRENT: increasing intervall opt : 1.0591 next Energy= -675.224334 (dE=-0.626E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665663016885E+03 0.18524E+00 -0.94233E+01 1408 0.180E+01 0.281E+00 DAV: 2 -0.665855868487E+03 -0.19285E+00 -0.21954E+00 1664 0.266E+00 0.133E+00 DAV: 3 -0.665844733192E+03 0.11135E-01 -0.51653E-02 1824 0.481E-01 0.814E-01 DAV: 4 -0.665841471044E+03 0.32621E-02 -0.40220E-02 1664 0.422E-01 0.299E-01 DAV: 5 -0.665841200125E+03 0.27092E-03 -0.67648E-03 1792 0.194E-01 0.149E-01 DAV: 6 -0.665841342603E+03 -0.14248E-03 -0.19087E-03 1600 0.816E-02 0.718E-02 DAV: 7 -0.665841388238E+03 -0.45635E-04 -0.14335E-04 1248 0.341E-02 118 F= -.67522429E+03 E0= -.67522429E+03 d E =-.625364E-01 curvature: 2.94 expect dE= 0.161E+01 dE for cont linesearch 0.688E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7448 next Energy= -675.236872 (dE=-0.751E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665800560291E+03 0.40782E-01 -0.29310E+01 1408 0.101E+01 0.150E+00 DAV: 2 -0.665860502913E+03 -0.59943E-01 -0.68460E-01 1632 0.148E+00 0.761E-01 DAV: 3 -0.665857090976E+03 0.34119E-02 -0.15599E-02 1792 0.264E-01 0.484E-01 DAV: 4 -0.665856226199E+03 0.86478E-03 -0.13102E-02 1632 0.239E-01 0.172E-01 DAV: 5 -0.665856161717E+03 0.64483E-04 -0.23418E-03 1792 0.114E-01 0.771E-02 DAV: 6 -0.665856208682E+03 -0.46965E-04 -0.47419E-04 1632 0.397E-02 119 F= -.67523760E+03 E0= -.67523760E+03 d E =-.758471E-01 curvature: -3.52 expect dE=-0.866E+00 dE for cont linesearch -0.331E-04 trial: gam= 1.36996 g(F)= 0.246E+00 g(S)= 0.000E+00 ort = 0.530E-02 (trialstep = 0.163E+00) search vector abs. value= 0.587E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665862083307E+03 -0.59216E-02 -0.14644E+01 1408 0.704E+00 0.107E+00 DAV: 2 -0.665892033992E+03 -0.29951E-01 -0.33452E-01 1568 0.103E+00 0.491E-01 DAV: 3 -0.665890350654E+03 0.16833E-02 -0.73837E-03 1760 0.183E-01 0.298E-01 DAV: 4 -0.665889962089E+03 0.38856E-03 -0.59416E-03 1632 0.161E-01 0.109E-01 DAV: 5 -0.665889919247E+03 0.42842E-04 -0.10544E-03 1696 0.760E-02 0.532E-02 DAV: 6 -0.665889936089E+03 -0.16842E-04 -0.26857E-04 1504 0.300E-02 120 F= -.67527232E+03 E0= -.67527232E+03 d E =-.347231E-01 trial-energy change: -0.034723 1 .order -0.035069 -0.041347 -0.028792 step: 0.5376(harm= 0.5376) dis= 0.05903 next Energy= -675.305680 (dE=-0.681E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665777536486E+03 0.11238E+00 -0.77137E+01 1408 0.162E+01 0.250E+00 DAV: 2 -0.665938777573E+03 -0.16124E+00 -0.17956E+00 1632 0.239E+00 0.112E+00 DAV: 3 -0.665929983470E+03 0.87941E-02 -0.39715E-02 1792 0.423E-01 0.678E-01 DAV: 4 -0.665927840788E+03 0.21427E-02 -0.31041E-02 1664 0.367E-01 0.252E-01 DAV: 5 -0.665927616330E+03 0.22446E-03 -0.54788E-03 1792 0.172E-01 0.125E-01 DAV: 6 -0.665927721739E+03 -0.10541E-03 -0.12572E-03 1632 0.655E-02 0.630E-02 DAV: 7 -0.665927733768E+03 -0.12028E-04 -0.85360E-05 1120 0.276E-02 121 F= -.67531292E+03 E0= -.67531292E+03 d E =-.753237E-01 curvature: -6.23 expect dE=-0.156E+01 dE for cont linesearch -0.894E-03 trial: gam= 0.85025 g(F)= 0.251E+00 g(S)= 0.000E+00 ort = 0.290E-01 (trialstep = 0.238E+00) search vector abs. value= 0.454E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665937609564E+03 -0.98878E-02 -0.20868E+01 1408 0.841E+00 0.126E+00 DAV: 2 -0.665981610103E+03 -0.44001E-01 -0.48934E-01 1632 0.125E+00 0.670E-01 DAV: 3 -0.665979410687E+03 0.21994E-02 -0.10842E-02 1824 0.218E-01 0.418E-01 DAV: 4 -0.665978835972E+03 0.57471E-03 -0.86136E-03 1632 0.196E-01 0.144E-01 DAV: 5 -0.665978786482E+03 0.49490E-04 -0.15747E-03 1664 0.961E-02 0.703E-02 DAV: 6 -0.665978844327E+03 -0.57846E-04 -0.44344E-04 1632 0.406E-02 122 F= -.67536863E+03 E0= -.67536863E+03 d E =-.557090E-01 trial-energy change: -0.055709 1 .order -0.055078 -0.065623 -0.044532 step: 0.5866(harm= 0.7408) dis= 0.05791 next Energy= -675.403200 (dE=-0.903E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665927869277E+03 0.50917E-01 -0.44706E+01 1408 0.123E+01 0.185E+00 DAV: 2 -0.666022941317E+03 -0.95072E-01 -0.10567E+00 1664 0.183E+00 0.984E-01 DAV: 3 -0.666018191698E+03 0.47496E-02 -0.23269E-02 1824 0.319E-01 0.612E-01 DAV: 4 -0.666016928052E+03 0.12636E-02 -0.18077E-02 1696 0.283E-01 0.212E-01 DAV: 5 -0.666016808252E+03 0.11980E-03 -0.33578E-03 1728 0.140E-01 0.102E-01 DAV: 6 -0.666016911781E+03 -0.10353E-03 -0.84865E-04 1600 0.565E-02 0.503E-02 DAV: 7 -0.666016941481E+03 -0.29700E-04 -0.80989E-05 1152 0.256E-02 123 F= -.67541377E+03 E0= -.67541377E+03 d E =-.100853E+00 curvature: -5.53 expect dE=-0.124E+01 dE for cont linesearch -0.524E-02 ZBRENT: increasing intervall opt : 1.2836 next Energy= -675.374875 (dE=-0.620E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665584019114E+03 0.43289E+00 -0.17867E+02 1408 0.246E+01 0.374E+00 DAV: 2 -0.665975345010E+03 -0.39133E+00 -0.43691E+00 1632 0.370E+00 0.201E+00 DAV: 3 -0.665954870797E+03 0.20474E-01 -0.97612E-02 1824 0.652E-01 0.127E+00 DAV: 4 -0.665948660044E+03 0.62108E-02 -0.75825E-02 1728 0.579E-01 0.456E-01 DAV: 5 -0.665948074853E+03 0.58519E-03 -0.13829E-02 1760 0.285E-01 0.223E-01 DAV: 6 -0.665948396731E+03 -0.32188E-03 -0.33357E-03 1632 0.113E-01 0.106E-01 DAV: 7 -0.665948428555E+03 -0.31824E-04 -0.39854E-04 1600 0.532E-02 124 F= -.67535962E+03 E0= -.67535962E+03 d E =-.467004E-01 curvature: 41.04 expect dE= 0.481E+02 dE for cont linesearch 0.467E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7427 next Energy= -675.418895 (dE=-0.106E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665802682784E+03 0.14571E+00 -0.10762E+02 1408 0.191E+01 0.295E+00 DAV: 2 -0.666034213761E+03 -0.23153E+00 -0.25460E+00 1600 0.284E+00 0.148E+00 DAV: 3 -0.666022512377E+03 0.11701E-01 -0.57868E-02 1792 0.501E-01 0.875E-01 DAV: 4 -0.666019915194E+03 0.25972E-02 -0.35928E-02 1728 0.389E-01 0.318E-01 DAV: 5 -0.666019841340E+03 0.73854E-04 -0.63307E-03 1792 0.192E-01 0.141E-01 DAV: 6 -0.666019999713E+03 -0.15837E-03 -0.12514E-03 1664 0.689E-02 0.774E-02 DAV: 7 -0.666019982665E+03 0.17048E-04 -0.12896E-04 1216 0.316E-02 125 F= -.67542004E+03 E0= -.67542004E+03 d E =-.107120E+00 curvature: -0.45 expect dE=-0.158E+00 dE for cont linesearch -0.543E-05 trial: gam= 1.42503 g(F)= 0.351E+00 g(S)= 0.000E+00 ort = 0.740E-02 (trialstep = 0.160E+00) search vector abs. value= 0.959E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666023618286E+03 -0.36186E-02 -0.21438E+01 1408 0.854E+00 0.120E+00 DAV: 2 -0.666068164560E+03 -0.44546E-01 -0.49430E-01 1600 0.125E+00 0.619E-01 DAV: 3 -0.666065894085E+03 0.22705E-02 -0.10145E-02 1792 0.209E-01 0.395E-01 DAV: 4 -0.666065278110E+03 0.61597E-03 -0.95855E-03 1632 0.207E-01 0.137E-01 DAV: 5 -0.666065230080E+03 0.48031E-04 -0.15785E-03 1696 0.916E-02 0.735E-02 DAV: 6 -0.666065253666E+03 -0.23586E-04 -0.50928E-04 1696 0.409E-02 126 F= -.67547001E+03 E0= -.67547001E+03 d E =-.499723E-01 trial-energy change: -0.049972 1 .order -0.049952 -0.058008 -0.041896 step: 0.5777(harm= 0.5777) dis= 0.08712 next Energy= -675.524461 (dE=-0.104E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.665815826707E+03 0.24940E+00 -0.14528E+02 1408 0.222E+01 0.317E+00 DAV: 2 -0.666126583301E+03 -0.31076E+00 -0.34597E+00 1600 0.329E+00 0.165E+00 DAV: 3 -0.666110188733E+03 0.16395E-01 -0.72581E-02 1792 0.553E-01 0.108E+00 DAV: 4 -0.666104848088E+03 0.53406E-02 -0.66915E-02 1664 0.544E-01 0.385E-01 DAV: 5 -0.666104517622E+03 0.33047E-03 -0.11168E-02 1792 0.242E-01 0.200E-01 DAV: 6 -0.666104722756E+03 -0.20513E-03 -0.31616E-03 1664 0.103E-01 0.982E-02 DAV: 7 -0.666104734520E+03 -0.11764E-04 -0.31911E-04 1568 0.456E-02 127 F= -.67552153E+03 E0= -.67552153E+03 d E =-.101485E+00 curvature: -7.67 expect dE=-0.272E+01 dE for cont linesearch -0.113E-02 trial: gam= 0.66924 g(F)= 0.354E+00 g(S)= 0.000E+00 ort =-0.376E-01 (trialstep = 0.244E+00) search vector abs. value= 0.460E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666108461241E+03 -0.37385E-02 -0.25843E+01 1408 0.933E+00 0.159E+00 DAV: 2 -0.666162236927E+03 -0.53776E-01 -0.61999E-01 1664 0.141E+00 0.766E-01 DAV: 3 -0.666158769208E+03 0.34677E-02 -0.14128E-02 1792 0.252E-01 0.437E-01 DAV: 4 -0.666157982183E+03 0.78702E-03 -0.10512E-02 1696 0.215E-01 0.146E-01 DAV: 5 -0.666157959969E+03 0.22214E-04 -0.17890E-03 1728 0.973E-02 0.756E-02 DAV: 6 -0.666157991484E+03 -0.31514E-04 -0.49529E-04 1632 0.408E-02 128 F= -.67557686E+03 E0= -.67557686E+03 d E =-.553313E-01 trial-energy change: -0.055331 1 .order -0.054382 -0.080232 -0.028533 step: 0.3597(harm= 0.3786) dis= 0.03405 next Energy= -675.583732 (dE=-0.622E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666153796683E+03 0.41633E-02 -0.58311E+00 1408 0.443E+00 0.754E-01 DAV: 2 -0.666165935295E+03 -0.12139E-01 -0.13974E-01 1664 0.666E-01 0.364E-01 DAV: 3 -0.666165185742E+03 0.74955E-03 -0.31185E-03 1792 0.118E-01 0.209E-01 DAV: 4 -0.666165034123E+03 0.15162E-03 -0.23579E-03 1696 0.103E-01 0.683E-02 DAV: 5 -0.666165033833E+03 0.29033E-06 -0.41340E-04 1664 0.466E-02 129 F= -.67558483E+03 E0= -.67558483E+03 d E =-.633064E-01 curvature: -2.60 expect dE=-0.454E+00 dE for cont linesearch -0.208E-03 trial: gam= 0.21326 g(F)= 0.175E+00 g(S)= 0.000E+00 ort = 0.192E-01 (trialstep = 0.267E+00) search vector abs. value= 0.392E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666197990312E+03 -0.32956E-01 -0.24494E+00 1408 0.294E+00 0.825E-01 DAV: 2 -0.666203607477E+03 -0.56172E-02 -0.72556E-02 1728 0.489E-01 0.441E-01 DAV: 3 -0.666203061005E+03 0.54647E-03 -0.23310E-03 1792 0.105E-01 0.242E-01 DAV: 4 -0.666202985063E+03 0.75942E-04 -0.14694E-03 1600 0.753E-02 0.717E-02 DAV: 5 -0.666202968402E+03 0.16660E-04 -0.24392E-04 1600 0.397E-02 130 F= -.67562393E+03 E0= -.67562393E+03 d E =-.390951E-01 trial-energy change: -0.039095 1 .order -0.039135 -0.047835 -0.030435 step: 0.7343(harm= 0.7343) dis= 0.01443 next Energy= -675.650584 (dE=-0.658E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666212279944E+03 -0.92949E-02 -0.74951E+00 1408 0.514E+00 0.147E+00 DAV: 2 -0.666229272407E+03 -0.16992E-01 -0.22006E-01 1728 0.854E-01 0.763E-01 DAV: 3 -0.666227542256E+03 0.17302E-02 -0.71819E-03 1824 0.184E-01 0.407E-01 DAV: 4 -0.666227244472E+03 0.29778E-03 -0.41237E-03 1632 0.126E-01 0.137E-01 DAV: 5 -0.666227194305E+03 0.50167E-04 -0.60349E-04 1760 0.611E-02 131 F= -.67565007E+03 E0= -.67565007E+03 d E =-.652334E-01 curvature: -0.80 expect dE=-0.235E+00 dE for cont linesearch -0.299E-05 trial: gam= 1.73637 g(F)= 0.292E+00 g(S)= 0.000E+00 ort =-0.121E-02 (trialstep = 0.962E-01) search vector abs. value= 0.147E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666250545899E+03 -0.23301E-01 -0.12370E+00 1536 0.206E+00 0.407E-01 DAV: 2 -0.666253235118E+03 -0.26892E-02 -0.31720E-02 1664 0.320E-01 0.169E-01 DAV: 3 -0.666253073215E+03 0.16190E-03 -0.86731E-04 1792 0.640E-02 0.102E-01 DAV: 4 -0.666253045979E+03 0.27237E-04 -0.65596E-04 1696 0.542E-02 132 F= -.67567642E+03 E0= -.67567642E+03 d E =-.263592E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026359 1 .order -0.026096 -0.027899 -0.024294 step: 0.3847(harm= 0.7442) dis= 0.01884 next Energy= -675.758008 (dE=-0.108E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666289841687E+03 -0.36768E-01 -0.11154E+01 1408 0.617E+00 0.121E+00 DAV: 2 -0.666313517015E+03 -0.23675E-01 -0.28164E-01 1664 0.958E-01 0.509E-01 DAV: 3 -0.666311891884E+03 0.16251E-02 -0.79169E-03 1792 0.192E-01 0.302E-01 DAV: 4 -0.666311355722E+03 0.53616E-03 -0.57608E-03 1696 0.164E-01 0.120E-01 DAV: 5 -0.666311260688E+03 0.95034E-04 -0.11049E-03 1856 0.785E-02 0.595E-02 DAV: 6 -0.666311244471E+03 0.16217E-04 -0.27784E-04 1536 0.332E-02 133 F= -.67573579E+03 E0= -.67573579E+03 d E =-.857201E-01 curvature: -1.31 expect dE=-0.203E+00 dE for cont linesearch -0.212E-01 ZBRENT: increasing intervall opt : 0.9617 next Energy= -675.768266 (dE=-0.118E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666252508467E+03 0.58752E-01 -0.44578E+01 1408 0.123E+01 0.244E+00 DAV: 2 -0.666347718451E+03 -0.95210E-01 -0.11236E+00 1664 0.191E+00 0.100E+00 DAV: 3 -0.666341308523E+03 0.64099E-02 -0.31797E-02 1792 0.379E-01 0.584E-01 DAV: 4 -0.666339062443E+03 0.22461E-02 -0.21280E-02 1728 0.316E-01 0.230E-01 DAV: 5 -0.666338724212E+03 0.33823E-03 -0.39807E-03 1824 0.149E-01 0.114E-01 DAV: 6 -0.666338640758E+03 0.83453E-04 -0.10596E-03 1696 0.644E-02 0.574E-02 DAV: 7 -0.666338607195E+03 0.33563E-04 -0.74296E-05 1152 0.310E-02 134 F= -.67576378E+03 E0= -.67576378E+03 d E =-.113714E+00 curvature: -2.00 expect dE=-0.840E+00 dE for cont linesearch -0.510E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7980 next Energy= -675.768789 (dE=-0.119E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666336235487E+03 0.24053E-02 -0.35809E+00 1408 0.349E+00 0.667E-01 DAV: 2 -0.666344023833E+03 -0.77883E-02 -0.90254E-02 1728 0.539E-01 0.293E-01 DAV: 3 -0.666343609371E+03 0.41446E-03 -0.24071E-03 1760 0.105E-01 0.179E-01 DAV: 4 -0.666343613007E+03 -0.36355E-05 -0.18095E-03 1664 0.883E-02 0.692E-02 DAV: 5 -0.666343634884E+03 -0.21877E-04 -0.31622E-04 1696 0.429E-02 135 F= -.67576886E+03 E0= -.67576886E+03 d E =-.118792E+00 curvature: -1.97 expect dE=-0.562E+00 dE for cont linesearch -0.351E-06 trial: gam= 0.91976 g(F)= 0.286E+00 g(S)= 0.000E+00 ort = 0.512E-03 (trialstep = 0.227E+00) search vector abs. value= 0.153E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666375472241E+03 -0.31859E-01 -0.79127E+00 1408 0.526E+00 0.135E+00 DAV: 2 -0.666393015178E+03 -0.17543E-01 -0.20774E-01 1664 0.827E-01 0.611E-01 DAV: 3 -0.666391549030E+03 0.14661E-02 -0.65431E-03 1856 0.174E-01 0.328E-01 DAV: 4 -0.666391319000E+03 0.23003E-03 -0.36716E-03 1664 0.127E-01 0.100E-01 DAV: 5 -0.666391276779E+03 0.42221E-04 -0.69245E-04 1792 0.597E-02 136 F= -.67581996E+03 E0= -.67581996E+03 d E =-.511042E-01 trial-energy change: -0.051104 1 .order -0.051081 -0.065037 -0.037124 step: 0.5295(harm= 0.5295) dis= 0.02893 next Energy= -675.844626 (dE=-0.758E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666382083632E+03 0.92354E-02 -0.13972E+01 1408 0.699E+00 0.165E+00 DAV: 2 -0.666413383027E+03 -0.31299E-01 -0.36920E-01 1664 0.110E+00 0.852E-01 DAV: 3 -0.666410862011E+03 0.25210E-02 -0.10973E-02 1856 0.225E-01 0.480E-01 DAV: 4 -0.666410336409E+03 0.52560E-03 -0.72575E-03 1696 0.181E-01 0.132E-01 DAV: 5 -0.666410233951E+03 0.10246E-03 -0.14390E-03 1792 0.854E-02 0.708E-02 DAV: 6 -0.666410236341E+03 -0.23904E-05 -0.38605E-04 1632 0.344E-02 137 F= -.67584304E+03 E0= -.67584304E+03 d E =-.741809E-01 curvature: -1.42 expect dE=-0.277E+00 dE for cont linesearch -0.625E-04 trial: gam= 0.67619 g(F)= 0.195E+00 g(S)= 0.000E+00 ort =-0.822E-02 (trialstep = 0.288E+00) search vector abs. value= 0.884E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666431395839E+03 -0.21162E-01 -0.81561E+00 1408 0.523E+00 0.121E+00 DAV: 2 -0.666449344938E+03 -0.17949E-01 -0.21186E-01 1696 0.827E-01 0.588E-01 DAV: 3 -0.666447909669E+03 0.14353E-02 -0.55102E-03 1824 0.158E-01 0.339E-01 DAV: 4 -0.666447528399E+03 0.38127E-03 -0.35566E-03 1600 0.123E-01 0.920E-02 DAV: 5 -0.666447497849E+03 0.30550E-04 -0.71476E-04 1856 0.609E-02 138 F= -.67588269E+03 E0= -.67588269E+03 d E =-.396549E-01 trial-energy change: -0.039655 1 .order -0.039565 -0.054585 -0.024545 step: 0.5228(harm= 0.5228) dis= 0.01761 next Energy= -675.892631 (dE=-0.496E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666444610352E+03 0.29180E-02 -0.54326E+00 1408 0.427E+00 0.994E-01 DAV: 2 -0.666456610978E+03 -0.12001E-01 -0.14184E-01 1696 0.677E-01 0.480E-01 DAV: 3 -0.666455608835E+03 0.10021E-02 -0.36470E-03 1856 0.130E-01 0.273E-01 DAV: 4 -0.666455321220E+03 0.28762E-03 -0.23079E-03 1664 0.101E-01 0.740E-02 DAV: 5 -0.666455307413E+03 0.13807E-04 -0.49089E-04 1792 0.514E-02 139 F= -.67589234E+03 E0= -.67589234E+03 d E =-.493012E-01 curvature: -1.22 expect dE=-0.214E+00 dE for cont linesearch -0.886E-07 trial: gam= 0.88261 g(F)= 0.176E+00 g(S)= 0.000E+00 ort =-0.254E-03 (trialstep = 0.335E+00) search vector abs. value= 0.864E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666475447075E+03 -0.20126E-01 -0.11705E+01 1408 0.622E+00 0.126E+00 DAV: 2 -0.666500112476E+03 -0.24665E-01 -0.28422E-01 1632 0.943E-01 0.501E-01 DAV: 3 -0.666498385081E+03 0.17274E-02 -0.69815E-03 1792 0.176E-01 0.276E-01 DAV: 4 -0.666497897149E+03 0.48793E-03 -0.42041E-03 1696 0.136E-01 0.985E-02 DAV: 5 -0.666497891696E+03 0.54525E-05 -0.68500E-04 1792 0.594E-02 140 F= -.67593595E+03 E0= -.67593595E+03 d E =-.436067E-01 trial-energy change: -0.043607 1 .order -0.043919 -0.058671 -0.029166 step: 0.6656(harm= 0.6656) dis= 0.02338 next Energy= -675.950674 (dE=-0.583E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666488811496E+03 0.90857E-02 -0.11428E+01 1408 0.614E+00 0.126E+00 DAV: 2 -0.666512961021E+03 -0.24150E-01 -0.27818E-01 1632 0.931E-01 0.501E-01 DAV: 3 -0.666511225939E+03 0.17351E-02 -0.67648E-03 1792 0.175E-01 0.277E-01 DAV: 4 -0.666510729889E+03 0.49605E-03 -0.41997E-03 1664 0.137E-01 0.976E-02 DAV: 5 -0.666510720648E+03 0.92411E-05 -0.71311E-04 1760 0.603E-02 141 F= -.67594966E+03 E0= -.67594966E+03 d E =-.573184E-01 curvature: -1.64 expect dE=-0.271E+00 dE for cont linesearch -0.403E-04 trial: gam= 0.98179 g(F)= 0.165E+00 g(S)= 0.000E+00 ort =-0.461E-02 (trialstep = 0.350E+00) search vector abs. value= 0.989E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666517362015E+03 -0.66321E-02 -0.14595E+01 1408 0.698E+00 0.149E+00 DAV: 2 -0.666549600515E+03 -0.32239E-01 -0.37158E-01 1664 0.108E+00 0.784E-01 DAV: 3 -0.666547393875E+03 0.22066E-02 -0.90723E-03 1856 0.200E-01 0.457E-01 DAV: 4 -0.666546715926E+03 0.67795E-03 -0.63692E-03 1632 0.168E-01 0.131E-01 DAV: 5 -0.666546686397E+03 0.29529E-04 -0.12114E-03 1760 0.783E-02 0.708E-02 DAV: 6 -0.666546712422E+03 -0.26025E-04 -0.32016E-04 1600 0.324E-02 142 F= -.67598479E+03 E0= -.67598479E+03 d E =-.351330E-01 trial-energy change: -0.035133 1 .order -0.034771 -0.056260 -0.013282 step: 0.4585(harm= 0.4585) dis= 0.02033 next Energy= -675.986481 (dE=-0.368E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666546386092E+03 0.30030E-03 -0.13999E+00 1472 0.217E+00 0.465E-01 DAV: 2 -0.666549508711E+03 -0.31226E-02 -0.35932E-02 1664 0.335E-01 0.243E-01 DAV: 3 -0.666549313924E+03 0.19479E-03 -0.86808E-04 1856 0.611E-02 0.143E-01 DAV: 4 -0.666549270228E+03 0.43697E-04 -0.59345E-04 1664 0.527E-02 143 F= -.67598708E+03 E0= -.67598708E+03 d E =-.374184E-01 curvature: -1.41 expect dE=-0.120E+00 dE for cont linesearch -0.162E-04 trial: gam= 0.47446 g(F)= 0.849E-01 g(S)= 0.000E+00 ort =-0.337E-02 (trialstep = 0.372E+00) search vector abs. value= 0.304E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666564176393E+03 -0.14862E-01 -0.47922E+00 1408 0.400E+00 0.785E-01 DAV: 2 -0.666574796966E+03 -0.10621E-01 -0.12333E-01 1696 0.619E-01 0.320E-01 DAV: 3 -0.666574113998E+03 0.68297E-03 -0.28908E-03 1792 0.115E-01 0.188E-01 DAV: 4 -0.666573927789E+03 0.18621E-03 -0.16294E-03 1664 0.839E-02 0.743E-02 DAV: 5 -0.666573934581E+03 -0.67920E-05 -0.27478E-04 1632 0.409E-02 144 F= -.67601130E+03 E0= -.67601130E+03 d E =-.242258E-01 trial-energy change: -0.024226 1 .order -0.023730 -0.030996 -0.016463 step: 0.6785(harm= 0.7931) dis= 0.01991 next Energy= -676.018367 (dE=-0.313E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666575997711E+03 -0.20699E-02 -0.32491E+00 1408 0.329E+00 0.652E-01 DAV: 2 -0.666583234198E+03 -0.72365E-02 -0.83240E-02 1696 0.508E-01 0.266E-01 DAV: 3 -0.666582773753E+03 0.46044E-03 -0.18985E-03 1792 0.931E-02 0.156E-01 DAV: 4 -0.666582652467E+03 0.12129E-03 -0.10783E-03 1696 0.681E-02 0.601E-02 DAV: 5 -0.666582658882E+03 -0.64150E-05 -0.18076E-04 1440 0.338E-02 145 F= -.67601966E+03 E0= -.67601966E+03 d E =-.325816E-01 curvature: -1.34 expect dE=-0.148E+00 dE for cont linesearch -0.449E-03 trial: gam= 1.18910 g(F)= 0.110E+00 g(S)= 0.000E+00 ort = 0.101E-01 (trialstep = 0.233E+00) search vector abs. value= 0.565E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666599386334E+03 -0.16734E-01 -0.37441E+00 1408 0.351E+00 0.645E-01 DAV: 2 -0.666607190049E+03 -0.78037E-02 -0.91098E-02 1664 0.528E-01 0.294E-01 DAV: 3 -0.666606661422E+03 0.52863E-03 -0.21336E-03 1856 0.957E-02 0.181E-01 DAV: 4 -0.666606468864E+03 0.19256E-03 -0.16754E-03 1632 0.874E-02 0.591E-02 DAV: 5 -0.666606467816E+03 0.10484E-05 -0.29272E-04 1728 0.388E-02 146 F= -.67604383E+03 E0= -.67604383E+03 d E =-.241707E-01 trial-energy change: -0.024171 1 .order -0.024098 -0.028574 -0.019622 step: 0.7452(harm= 0.7452) dis= 0.03056 next Energy= -676.065260 (dE=-0.456E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666592083392E+03 0.14385E-01 -0.17996E+01 1408 0.769E+00 0.141E+00 DAV: 2 -0.666629951833E+03 -0.37868E-01 -0.44332E-01 1664 0.116E+00 0.653E-01 DAV: 3 -0.666627323762E+03 0.26281E-02 -0.10482E-02 1856 0.212E-01 0.406E-01 DAV: 4 -0.666626245881E+03 0.10779E-02 -0.83321E-03 1664 0.195E-01 0.134E-01 DAV: 5 -0.666626195254E+03 0.50627E-04 -0.14638E-03 1728 0.867E-02 0.792E-02 DAV: 6 -0.666626200147E+03 -0.48929E-05 -0.50958E-04 1632 0.426E-02 147 F= -.67606431E+03 E0= -.67606431E+03 d E =-.446548E-01 curvature: -1.72 expect dE=-0.172E+00 dE for cont linesearch -0.461E-04 trial: gam= 1.19246 g(F)= 0.100E+00 g(S)= 0.000E+00 ort =-0.389E-02 (trialstep = 0.212E+00) search vector abs. value= 0.894E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666635111892E+03 -0.89166E-02 -0.46946E+00 1408 0.386E+00 0.662E-01 DAV: 2 -0.666645394388E+03 -0.10282E-01 -0.11532E-01 1632 0.582E-01 0.291E-01 DAV: 3 -0.666644883398E+03 0.51099E-03 -0.24214E-03 1888 0.993E-02 0.177E-01 DAV: 4 -0.666644723369E+03 0.16003E-03 -0.16748E-03 1664 0.846E-02 0.625E-02 DAV: 5 -0.666644748842E+03 -0.25473E-04 -0.27829E-04 1632 0.373E-02 148 F= -.67608154E+03 E0= -.67608154E+03 d E =-.172322E-01 trial-energy change: -0.017232 1 .order -0.016986 -0.020290 -0.013683 step: 0.6515(harm= 0.6515) dis= 0.03447 next Energy= -676.095470 (dE=-0.312E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666618899587E+03 0.25824E-01 -0.20085E+01 1408 0.799E+00 0.135E+00 DAV: 2 -0.666663063527E+03 -0.44164E-01 -0.49570E-01 1664 0.121E+00 0.610E-01 DAV: 3 -0.666660716192E+03 0.23473E-02 -0.10427E-02 1888 0.208E-01 0.370E-01 DAV: 4 -0.666659854152E+03 0.86204E-03 -0.74284E-03 1664 0.176E-01 0.134E-01 DAV: 5 -0.666659865417E+03 -0.11265E-04 -0.12032E-03 1696 0.779E-02 0.704E-02 DAV: 6 -0.666659909226E+03 -0.43809E-04 -0.39247E-04 1632 0.371E-02 149 F= -.67609394E+03 E0= -.67609394E+03 d E =-.296305E-01 curvature: -3.04 expect dE=-0.357E+00 dE for cont linesearch -0.268E-03 trial: gam= 0.95655 g(F)= 0.117E+00 g(S)= 0.000E+00 ort =-0.888E-02 (trialstep = 0.292E+00) search vector abs. value= 0.918E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666671584257E+03 -0.11719E-01 -0.87596E+00 1408 0.531E+00 0.917E-01 DAV: 2 -0.666691260936E+03 -0.19677E-01 -0.22065E-01 1600 0.807E-01 0.417E-01 DAV: 3 -0.666690249960E+03 0.10110E-02 -0.45571E-03 1792 0.138E-01 0.249E-01 DAV: 4 -0.666689923841E+03 0.32612E-03 -0.31371E-03 1664 0.117E-01 0.897E-02 DAV: 5 -0.666689932563E+03 -0.87219E-05 -0.53797E-04 1728 0.524E-02 150 F= -.67612051E+03 E0= -.67612051E+03 d E =-.265718E-01 trial-energy change: -0.026572 1 .order -0.026386 -0.031761 -0.021011 step: 0.8630(harm= 0.8630) dis= 0.04414 next Energy= -676.140864 (dE=-0.469E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666640816928E+03 0.49107E-01 -0.33393E+01 1408 0.104E+01 0.182E+00 DAV: 2 -0.666716561749E+03 -0.75745E-01 -0.84788E-01 1600 0.158E+00 0.819E-01 DAV: 3 -0.666712408475E+03 0.41533E-02 -0.17707E-02 1792 0.276E-01 0.484E-01 DAV: 4 -0.666711015041E+03 0.13934E-02 -0.12336E-02 1632 0.230E-01 0.176E-01 DAV: 5 -0.666710973925E+03 0.41116E-04 -0.21068E-03 1792 0.104E-01 0.876E-02 DAV: 6 -0.666711014370E+03 -0.40445E-04 -0.65020E-04 1664 0.483E-02 151 F= -.67613483E+03 E0= -.67613483E+03 d E =-.408892E-01 curvature: -3.64 expect dE=-0.671E+00 dE for cont linesearch -0.217E-02 ZBRENT: interpolating opt : 0.7229 next Energy= -676.136471 (dE=-0.425E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666706712051E+03 0.42619E-02 -0.20057E+00 1408 0.254E+00 0.421E-01 DAV: 2 -0.666711193939E+03 -0.44819E-02 -0.49816E-02 1664 0.384E-01 0.206E-01 DAV: 3 -0.666710983415E+03 0.21052E-03 -0.10247E-03 1792 0.661E-02 0.126E-01 DAV: 4 -0.666710964792E+03 0.18623E-04 -0.80067E-04 1632 0.577E-02 152 F= -.67613645E+03 E0= -.67613645E+03 d E =-.425027E-01 curvature: -2.75 expect dE=-0.357E+00 dE for cont linesearch -0.144E-03 trial: gam= 1.06223 g(F)= 0.130E+00 g(S)= 0.000E+00 ort = 0.693E-02 (trialstep = 0.294E+00) search vector abs. value= 0.118E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666719810068E+03 -0.88267E-02 -0.11879E+01 1408 0.618E+00 0.106E+00 DAV: 2 -0.666746141580E+03 -0.26332E-01 -0.29632E-01 1632 0.931E-01 0.491E-01 DAV: 3 -0.666744656529E+03 0.14851E-02 -0.64526E-03 1824 0.165E-01 0.294E-01 DAV: 4 -0.666744164074E+03 0.49245E-03 -0.47928E-03 1664 0.144E-01 0.109E-01 DAV: 5 -0.666744154623E+03 0.94514E-05 -0.78931E-04 1728 0.634E-02 153 F= -.67616492E+03 E0= -.67616492E+03 d E =-.284754E-01 trial-energy change: -0.028475 1 .order -0.029667 -0.040324 -0.019011 step: 0.5567(harm= 0.5567) dis= 0.02855 next Energy= -676.174593 (dE=-0.381E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666737465966E+03 0.66981E-02 -0.94539E+00 1408 0.551E+00 0.971E-01 DAV: 2 -0.666758546707E+03 -0.21081E-01 -0.23858E-01 1632 0.834E-01 0.442E-01 DAV: 3 -0.666757374047E+03 0.11727E-02 -0.51835E-03 1824 0.151E-01 0.265E-01 DAV: 4 -0.666757046318E+03 0.32773E-03 -0.40378E-03 1632 0.131E-01 0.100E-01 DAV: 5 -0.666757037019E+03 0.92991E-05 -0.67921E-04 1824 0.592E-02 154 F= -.67617359E+03 E0= -.67617359E+03 d E =-.371436E-01 curvature: -2.40 expect dE=-0.198E+00 dE for cont linesearch -0.192E-04 trial: gam= 0.63056 g(F)= 0.824E-01 g(S)= 0.000E+00 ort = 0.307E-02 (trialstep = 0.347E+00) search vector abs. value= 0.556E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666766380254E+03 -0.93339E-02 -0.75383E+00 1408 0.498E+00 0.891E-01 DAV: 2 -0.666782777991E+03 -0.16398E-01 -0.19027E-01 1632 0.756E-01 0.421E-01 DAV: 3 -0.666781883572E+03 0.89442E-03 -0.44885E-03 1824 0.140E-01 0.262E-01 DAV: 4 -0.666781670073E+03 0.21350E-03 -0.35557E-03 1600 0.126E-01 0.940E-02 DAV: 5 -0.666781657354E+03 0.12719E-04 -0.63771E-04 1824 0.581E-02 155 F= -.67619400E+03 E0= -.67619400E+03 d E =-.204145E-01 trial-energy change: -0.020415 1 .order -0.020668 -0.029235 -0.012101 step: 0.5916(harm= 0.5916) dis= 0.01643 next Energy= -676.198530 (dE=-0.249E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666781448227E+03 0.22185E-03 -0.37601E+00 1408 0.352E+00 0.635E-01 DAV: 2 -0.666789653261E+03 -0.82050E-02 -0.95028E-02 1664 0.534E-01 0.300E-01 DAV: 3 -0.666789210422E+03 0.44284E-03 -0.22170E-03 1824 0.993E-02 0.185E-01 DAV: 4 -0.666789119158E+03 0.91264E-04 -0.17623E-03 1600 0.890E-02 0.659E-02 DAV: 5 -0.666789114619E+03 0.45393E-05 -0.31607E-04 1728 0.413E-02 156 F= -.67619847E+03 E0= -.67619847E+03 d E =-.248850E-01 curvature: -1.95 expect dE=-0.155E+00 dE for cont linesearch -0.116E-04 trial: gam= 0.97378 g(F)= 0.794E-01 g(S)= 0.000E+00 ort = 0.182E-02 (trialstep = 0.361E+00) search vector abs. value= 0.610E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666798433141E+03 -0.93140E-02 -0.89956E+00 1408 0.543E+00 0.924E-01 DAV: 2 -0.666818292822E+03 -0.19860E-01 -0.22496E-01 1664 0.821E-01 0.450E-01 DAV: 3 -0.666817217536E+03 0.10753E-02 -0.49649E-03 1792 0.149E-01 0.273E-01 DAV: 4 -0.666816956617E+03 0.26092E-03 -0.39023E-03 1632 0.131E-01 0.100E-01 DAV: 5 -0.666816946534E+03 0.10083E-04 -0.69420E-04 1824 0.602E-02 157 F= -.67622071E+03 E0= -.67622071E+03 d E =-.222379E-01 trial-energy change: -0.022238 1 .order -0.022496 -0.029255 -0.015737 step: 0.7802(harm= 0.7802) dis= 0.01708 next Energy= -676.230130 (dE=-0.317E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666807793438E+03 0.91632E-02 -0.12180E+01 1408 0.632E+00 0.108E+00 DAV: 2 -0.666834739781E+03 -0.26946E-01 -0.30514E-01 1664 0.957E-01 0.526E-01 DAV: 3 -0.666833287397E+03 0.14524E-02 -0.67159E-03 1792 0.173E-01 0.319E-01 DAV: 4 -0.666832921384E+03 0.36601E-03 -0.52734E-03 1632 0.153E-01 0.117E-01 DAV: 5 -0.666832903549E+03 0.17834E-04 -0.94253E-04 1824 0.705E-02 158 F= -.67623012E+03 E0= -.67623012E+03 d E =-.316470E-01 curvature: -2.93 expect dE=-0.286E+00 dE for cont linesearch -0.292E-04 trial: gam= 1.22306 g(F)= 0.975E-01 g(S)= 0.000E+00 ort = 0.246E-02 (trialstep = 0.267E+00) search vector abs. value= 0.102E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666842391778E+03 -0.94704E-02 -0.80610E+00 1408 0.521E+00 0.883E-01 DAV: 2 -0.666860056024E+03 -0.17664E-01 -0.20055E-01 1600 0.786E-01 0.394E-01 DAV: 3 -0.666859090818E+03 0.96521E-03 -0.43708E-03 1856 0.143E-01 0.237E-01 DAV: 4 -0.666858864458E+03 0.22636E-03 -0.34225E-03 1632 0.124E-01 0.934E-02 DAV: 5 -0.666858860898E+03 0.35595E-05 -0.57794E-04 1728 0.566E-02 159 F= -.67625057E+03 E0= -.67625057E+03 d E =-.204531E-01 trial-energy change: -0.020453 1 .order -0.020611 -0.026823 -0.014399 step: 0.5761(harm= 0.5761) dis= 0.01600 next Energy= -676.259077 (dE=-0.290E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666850664004E+03 0.82005E-02 -0.10833E+01 1408 0.603E+00 0.103E+00 DAV: 2 -0.666874377056E+03 -0.23713E-01 -0.26918E-01 1600 0.911E-01 0.461E-01 DAV: 3 -0.666873052376E+03 0.13247E-02 -0.59146E-03 1856 0.165E-01 0.277E-01 DAV: 4 -0.666872721813E+03 0.33056E-03 -0.46103E-03 1632 0.144E-01 0.108E-01 DAV: 5 -0.666872708735E+03 0.13078E-04 -0.79036E-04 1856 0.655E-02 160 F= -.67625798E+03 E0= -.67625798E+03 d E =-.278626E-01 curvature: -2.91 expect dE=-0.256E+00 dE for cont linesearch -0.240E-04 trial: gam= 0.94672 g(F)= 0.881E-01 g(S)= 0.000E+00 ort =-0.289E-02 (trialstep = 0.329E+00) search vector abs. value= 0.993E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666877109004E+03 -0.43872E-02 -0.11327E+01 1408 0.621E+00 0.104E+00 DAV: 2 -0.666901964398E+03 -0.24855E-01 -0.28024E-01 1664 0.935E-01 0.542E-01 DAV: 3 -0.666900570193E+03 0.13942E-02 -0.61397E-03 1888 0.169E-01 0.325E-01 DAV: 4 -0.666900268132E+03 0.30206E-03 -0.55986E-03 1632 0.158E-01 0.112E-01 DAV: 5 -0.666900236003E+03 0.32129E-04 -0.97196E-04 1760 0.716E-02 161 F= -.67627763E+03 E0= -.67627763E+03 d E =-.196453E-01 trial-energy change: -0.019645 1 .order -0.019734 -0.028064 -0.011404 step: 0.5537(harm= 0.5537) dis= 0.01608 next Energy= -676.281621 (dE=-0.236E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666898002747E+03 0.22654E-02 -0.53072E+00 1408 0.425E+00 0.714E-01 DAV: 2 -0.666909714535E+03 -0.11712E-01 -0.13209E-01 1664 0.641E-01 0.373E-01 DAV: 3 -0.666909067990E+03 0.64655E-03 -0.28719E-03 1888 0.116E-01 0.223E-01 DAV: 4 -0.666908950287E+03 0.11770E-03 -0.26589E-03 1600 0.109E-01 0.774E-02 DAV: 5 -0.666908940359E+03 0.99281E-05 -0.46328E-04 1728 0.500E-02 162 F= -.67628089E+03 E0= -.67628089E+03 d E =-.229104E-01 curvature: -3.22 expect dE=-0.200E+00 dE for cont linesearch -0.236E-04 trial: gam= 0.65862 g(F)= 0.621E-01 g(S)= 0.000E+00 ort =-0.270E-02 (trialstep = 0.374E+00) search vector abs. value= 0.489E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666913760530E+03 -0.48102E-02 -0.70120E+00 1408 0.484E+00 0.777E-01 DAV: 2 -0.666929332792E+03 -0.15572E-01 -0.17326E-01 1600 0.733E-01 0.365E-01 DAV: 3 -0.666928464429E+03 0.86836E-03 -0.36081E-03 1792 0.131E-01 0.221E-01 DAV: 4 -0.666928266690E+03 0.19774E-03 -0.28453E-03 1600 0.113E-01 0.835E-02 DAV: 5 -0.666928269804E+03 -0.31143E-05 -0.46896E-04 1728 0.507E-02 163 F= -.67629635E+03 E0= -.67629635E+03 d E =-.154509E-01 trial-energy change: -0.015451 1 .order -0.015690 -0.022543 -0.008837 step: 0.6147(harm= 0.6147) dis= 0.01121 next Energy= -676.299434 (dE=-0.185E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666927697414E+03 0.56928E-03 -0.29114E+00 1408 0.312E+00 0.504E-01 DAV: 2 -0.666934128378E+03 -0.64310E-02 -0.71653E-02 1600 0.472E-01 0.236E-01 DAV: 3 -0.666933775236E+03 0.35314E-03 -0.14970E-03 1856 0.846E-02 0.143E-01 DAV: 4 -0.666933702929E+03 0.72306E-04 -0.11828E-03 1600 0.727E-02 0.537E-02 DAV: 5 -0.666933705171E+03 -0.22417E-05 -0.18407E-04 1440 0.335E-02 164 F= -.67629926E+03 E0= -.67629926E+03 d E =-.183621E-01 curvature: -2.49 expect dE=-0.155E+00 dE for cont linesearch -0.157E-05 trial: gam= 0.92227 g(F)= 0.621E-01 g(S)= 0.000E+00 ort = 0.556E-03 (trialstep = 0.422E+00) search vector abs. value= 0.479E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666934639586E+03 -0.93666E-03 -0.88714E+00 1408 0.548E+00 0.101E+00 DAV: 2 -0.666954562350E+03 -0.19923E-01 -0.22378E-01 1664 0.832E-01 0.490E-01 DAV: 3 -0.666953342927E+03 0.12194E-02 -0.47486E-03 1792 0.150E-01 0.303E-01 DAV: 4 -0.666953084603E+03 0.25832E-03 -0.45557E-03 1696 0.142E-01 0.965E-02 DAV: 5 -0.666953053234E+03 0.31368E-04 -0.80079E-04 1760 0.635E-02 165 F= -.67631616E+03 E0= -.67631616E+03 d E =-.169056E-01 trial-energy change: -0.016906 1 .order -0.016748 -0.026420 -0.007076 step: 0.5762(harm= 0.5762) dis= 0.00939 next Energy= -676.317298 (dE=-0.180E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666952720192E+03 0.36441E-03 -0.11860E+00 1472 0.201E+00 0.379E-01 DAV: 2 -0.666955428216E+03 -0.27080E-02 -0.30397E-02 1632 0.306E-01 0.179E-01 DAV: 3 -0.666955277438E+03 0.15078E-03 -0.63746E-04 1792 0.564E-02 0.109E-01 DAV: 4 -0.666955276854E+03 0.58445E-06 -0.60071E-04 1600 0.514E-02 166 F= -.67631748E+03 E0= -.67631748E+03 d E =-.182221E-01 curvature: -2.21 expect dE=-0.115E+00 dE for cont linesearch -0.852E-04 trial: gam= 0.90258 g(F)= 0.521E-01 g(S)= 0.000E+00 ort =-0.430E-02 (trialstep = 0.453E+00) search vector abs. value= 0.435E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666954532719E+03 0.74472E-03 -0.90253E+00 1408 0.553E+00 0.100E+00 DAV: 2 -0.666974758794E+03 -0.20226E-01 -0.22814E-01 1664 0.842E-01 0.439E-01 DAV: 3 -0.666973541380E+03 0.12174E-02 -0.49772E-03 1792 0.154E-01 0.264E-01 DAV: 4 -0.666973296954E+03 0.24443E-03 -0.41382E-03 1632 0.135E-01 0.979E-02 DAV: 5 -0.666973288231E+03 0.87224E-05 -0.71078E-04 1824 0.603E-02 167 F= -.67633302E+03 E0= -.67633302E+03 d E =-.155445E-01 trial-energy change: -0.015545 1 .order -0.014680 -0.021818 -0.007542 step: 0.6131(harm= 0.6920) dis= 0.00977 next Energy= -676.334397 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666973415886E+03 -0.11893E-03 -0.11269E+00 1472 0.195E+00 0.365E-01 DAV: 2 -0.666975966755E+03 -0.25509E-02 -0.28577E-02 1696 0.297E-01 0.154E-01 DAV: 3 -0.666975828307E+03 0.13845E-03 -0.60553E-04 1792 0.553E-02 0.915E-02 DAV: 4 -0.666975825523E+03 0.27845E-05 -0.50099E-04 1536 0.475E-02 168 F= -.67633468E+03 E0= -.67633468E+03 d E =-.172010E-01 curvature: -2.78 expect dE=-0.138E+00 dE for cont linesearch -0.403E-05 trial: gam= 0.86789 g(F)= 0.497E-01 g(S)= 0.000E+00 ort = 0.794E-03 (trialstep = 0.485E+00) search vector abs. value= 0.379E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666979776930E+03 -0.39486E-02 -0.85002E+00 1408 0.538E+00 0.953E-01 DAV: 2 -0.666998232302E+03 -0.18455E-01 -0.21216E-01 1664 0.815E-01 0.474E-01 DAV: 3 -0.666997057286E+03 0.11750E-02 -0.49398E-03 1792 0.150E-01 0.286E-01 DAV: 4 -0.666996741568E+03 0.31572E-03 -0.40672E-03 1664 0.136E-01 0.998E-02 DAV: 5 -0.666996722932E+03 0.18636E-04 -0.77805E-04 1792 0.617E-02 169 F= -.67635333E+03 E0= -.67635333E+03 d E =-.186500E-01 trial-energy change: -0.018650 1 .order -0.018018 -0.024452 -0.011584 step: 0.7808(harm= 0.9213) dis= 0.01264 next Energy= -676.357009 (dE=-0.223E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666996121939E+03 0.61963E-03 -0.31586E+00 1408 0.328E+00 0.588E-01 DAV: 2 -0.667003035136E+03 -0.69132E-02 -0.79415E-02 1664 0.498E-01 0.289E-01 DAV: 3 -0.667002606330E+03 0.42881E-03 -0.17883E-03 1792 0.918E-02 0.174E-01 DAV: 4 -0.667002506792E+03 0.99539E-04 -0.14916E-03 1632 0.838E-02 0.606E-02 DAV: 5 -0.667002506166E+03 0.62535E-06 -0.29733E-04 1568 0.390E-02 170 F= -.67635770E+03 E0= -.67635770E+03 d E =-.230181E-01 curvature: -3.10 expect dE=-0.178E+00 dE for cont linesearch -0.387E-03 trial: gam= 1.22605 g(F)= 0.574E-01 g(S)= 0.000E+00 ort = 0.688E-02 (trialstep = 0.320E+00) search vector abs. value= 0.643E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667007950147E+03 -0.54434E-02 -0.62129E+00 1408 0.457E+00 0.746E-01 DAV: 2 -0.667021497402E+03 -0.13547E-01 -0.15378E-01 1664 0.686E-01 0.372E-01 DAV: 3 -0.667020684265E+03 0.81314E-03 -0.33403E-03 1792 0.125E-01 0.229E-01 DAV: 4 -0.667020475457E+03 0.20881E-03 -0.30114E-03 1632 0.117E-01 0.849E-02 DAV: 5 -0.667020469920E+03 0.55373E-05 -0.52987E-04 1632 0.518E-02 171 F= -.67637349E+03 E0= -.67637349E+03 d E =-.157972E-01 trial-energy change: -0.015797 1 .order -0.016029 -0.021071 -0.010988 step: 0.6690(harm= 0.6690) dis= 0.01466 next Energy= -676.379714 (dE=-0.220E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667013885785E+03 0.65897E-02 -0.73767E+00 1408 0.498E+00 0.819E-01 DAV: 2 -0.667030049790E+03 -0.16164E-01 -0.18330E-01 1632 0.749E-01 0.406E-01 DAV: 3 -0.667029077046E+03 0.97274E-03 -0.39749E-03 1792 0.137E-01 0.249E-01 DAV: 4 -0.667028832974E+03 0.24407E-03 -0.36122E-03 1632 0.128E-01 0.927E-02 DAV: 5 -0.667028825389E+03 0.75859E-05 -0.64098E-04 1664 0.570E-02 172 F= -.67637945E+03 E0= -.67637945E+03 d E =-.217559E-01 curvature: -3.27 expect dE=-0.195E+00 dE for cont linesearch -0.748E-05 trial: gam= 1.15999 g(F)= 0.597E-01 g(S)= 0.000E+00 ort = 0.121E-02 (trialstep = 0.270E+00) search vector abs. value= 0.928E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667030002676E+03 -0.11697E-02 -0.66382E+00 1408 0.464E+00 0.660E-01 DAV: 2 -0.667043886354E+03 -0.13884E-01 -0.15870E-01 1600 0.682E-01 0.364E-01 DAV: 3 -0.667043074858E+03 0.81150E-03 -0.32765E-03 1792 0.123E-01 0.240E-01 DAV: 4 -0.667042775924E+03 0.29893E-03 -0.34331E-03 1632 0.128E-01 0.907E-02 DAV: 5 -0.667042766501E+03 0.94230E-05 -0.66463E-04 1664 0.569E-02 173 F= -.67639251E+03 E0= -.67639251E+03 d E =-.130600E-01 trial-energy change: -0.013060 1 .order -0.013207 -0.016503 -0.009911 step: 0.6766(harm= 0.6766) dis= 0.01815 next Energy= -676.400111 (dE=-0.207E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667021272006E+03 0.21504E-01 -0.15014E+01 1408 0.698E+00 0.991E-01 DAV: 2 -0.667052851681E+03 -0.31580E-01 -0.36060E-01 1632 0.103E+00 0.550E-01 DAV: 3 -0.667050998003E+03 0.18537E-02 -0.74404E-03 1792 0.185E-01 0.364E-01 DAV: 4 -0.667050235972E+03 0.76203E-03 -0.77416E-03 1632 0.192E-01 0.137E-01 DAV: 5 -0.667050196217E+03 0.39754E-04 -0.14917E-03 1664 0.853E-02 0.676E-02 DAV: 6 -0.667050211251E+03 -0.15033E-04 -0.50491E-04 1600 0.426E-02 174 F= -.67639859E+03 E0= -.67639859E+03 d E =-.191372E-01 curvature: -5.14 expect dE=-0.342E+00 dE for cont linesearch -0.258E-03 trial: gam= 0.93701 g(F)= 0.665E-01 g(S)= 0.000E+00 ort =-0.682E-02 (trialstep = 0.352E+00) search vector abs. value= 0.869E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667047563217E+03 0.26330E-02 -0.10259E+01 1408 0.585E+00 0.888E-01 DAV: 2 -0.667069229004E+03 -0.21666E-01 -0.24291E-01 1632 0.854E-01 0.486E-01 DAV: 3 -0.667068007245E+03 0.12218E-02 -0.51324E-03 1792 0.153E-01 0.315E-01 DAV: 4 -0.667067652523E+03 0.35472E-03 -0.47176E-03 1600 0.148E-01 0.109E-01 DAV: 5 -0.667067658690E+03 -0.61669E-05 -0.90615E-04 1696 0.678E-02 175 F= -.67641457E+03 E0= -.67641457E+03 d E =-.159750E-01 trial-energy change: -0.015975 1 .order -0.015830 -0.021127 -0.010534 step: 0.7012(harm= 0.7012) dis= 0.01804 next Energy= -676.419659 (dE=-0.211E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667053658596E+03 0.13994E-01 -0.10121E+01 1408 0.581E+00 0.886E-01 DAV: 2 -0.667075136851E+03 -0.21478E-01 -0.24100E-01 1632 0.850E-01 0.482E-01 DAV: 3 -0.667073917364E+03 0.12195E-02 -0.50529E-03 1792 0.154E-01 0.311E-01 DAV: 4 -0.667073593267E+03 0.32410E-03 -0.47823E-03 1632 0.148E-01 0.109E-01 DAV: 5 -0.667073586561E+03 0.67054E-05 -0.91085E-04 1664 0.680E-02 176 F= -.67641899E+03 E0= -.67641899E+03 d E =-.203973E-01 curvature: -5.07 expect dE=-0.479E+00 dE for cont linesearch -0.697E-04 trial: gam= 1.40498 g(F)= 0.945E-01 g(S)= 0.000E+00 ort =-0.346E-02 (trialstep = 0.203E+00) search vector abs. value= 0.180E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667076209501E+03 -0.26162E-02 -0.74554E+00 1408 0.499E+00 0.711E-01 DAV: 2 -0.667091819994E+03 -0.15610E-01 -0.17261E-01 1600 0.718E-01 0.348E-01 DAV: 3 -0.667090993483E+03 0.82651E-03 -0.33165E-03 1792 0.124E-01 0.221E-01 DAV: 4 -0.667090819759E+03 0.17372E-03 -0.34411E-03 1600 0.124E-01 0.837E-02 DAV: 5 -0.667090822452E+03 -0.26927E-05 -0.57937E-04 1696 0.528E-02 177 F= -.67643460E+03 E0= -.67643460E+03 d E =-.156133E-01 trial-energy change: -0.015613 1 .order -0.015808 -0.018229 -0.013386 step: 0.7658(harm= 0.7658) dis= 0.02762 next Energy= -676.453296 (dE=-0.343E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666997307049E+03 0.93513E-01 -0.57050E+01 1408 0.138E+01 0.198E+00 DAV: 2 -0.667118661941E+03 -0.12135E+00 -0.13431E+00 1600 0.200E+00 0.980E-01 DAV: 3 -0.667111885626E+03 0.67763E-02 -0.26447E-02 1792 0.345E-01 0.625E-01 DAV: 4 -0.667109842520E+03 0.20431E-02 -0.26101E-02 1664 0.340E-01 0.235E-01 DAV: 5 -0.667109796292E+03 0.46228E-04 -0.43952E-03 1792 0.143E-01 0.118E-01 DAV: 6 -0.667109844513E+03 -0.48221E-04 -0.13920E-03 1632 0.688E-02 0.502E-02 DAV: 7 -0.667109860641E+03 -0.16129E-04 -0.97529E-05 1344 0.245E-02 178 F= -.67644905E+03 E0= -.67644905E+03 d E =-.300651E-01 curvature: -7.69 expect dE=-0.826E+00 dE for cont linesearch -0.890E-03 trial: gam= 1.16268 g(F)= 0.107E+00 g(S)= 0.000E+00 ort =-0.144E-01 (trialstep = 0.227E+00) search vector abs. value= 0.251E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667102424926E+03 0.74196E-02 -0.12744E+01 1408 0.647E+00 0.988E-01 DAV: 2 -0.667129348132E+03 -0.26923E-01 -0.29992E-01 1664 0.941E-01 0.502E-01 DAV: 3 -0.667127828574E+03 0.15196E-02 -0.57750E-03 1792 0.162E-01 0.306E-01 DAV: 4 -0.667127465645E+03 0.36293E-03 -0.54329E-03 1664 0.151E-01 0.106E-01 DAV: 5 -0.667127461474E+03 0.41707E-05 -0.90399E-04 1696 0.667E-02 179 F= -.67646376E+03 E0= -.67646376E+03 d E =-.147039E-01 trial-energy change: -0.014704 1 .order -0.014634 -0.020545 -0.008723 step: 0.3942(harm= 0.3942) dis= 0.01696 next Energy= -676.466906 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667119037696E+03 0.84279E-02 -0.69214E+00 1408 0.477E+00 0.738E-01 DAV: 2 -0.667133730813E+03 -0.14693E-01 -0.16425E-01 1632 0.697E-01 0.370E-01 DAV: 3 -0.667132957795E+03 0.77302E-03 -0.32147E-03 1792 0.123E-01 0.225E-01 DAV: 4 -0.667132803652E+03 0.15414E-03 -0.30878E-03 1632 0.115E-01 0.817E-02 DAV: 5 -0.667132796490E+03 0.71619E-05 -0.51811E-04 1728 0.511E-02 180 F= -.67646693E+03 E0= -.67646693E+03 d E =-.178752E-01 curvature: -5.45 expect dE=-0.245E+00 dE for cont linesearch -0.716E-08 trial: gam= 0.21370 g(F)= 0.449E-01 g(S)= 0.000E+00 ort =-0.574E-04 (trialstep = 0.260E+00) search vector abs. value= 0.159E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667140462095E+03 -0.76584E-02 -0.11889E+00 1408 0.200E+00 0.393E-01 DAV: 2 -0.667143070665E+03 -0.26086E-02 -0.30820E-02 1728 0.307E-01 0.185E-01 DAV: 3 -0.667142854591E+03 0.21607E-03 -0.80096E-04 1696 0.625E-02 0.104E-01 DAV: 4 -0.667142823634E+03 0.30957E-04 -0.50702E-04 1600 0.463E-02 181 F= -.67647546E+03 E0= -.67647546E+03 d E =-.853225E-02 trial-energy change: -0.008532 1 .order -0.008255 -0.011672 -0.004838 step: 0.4446(harm= 0.4446) dis= 0.00498 next Energy= -676.476896 (dE=-0.997E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667144870892E+03 -0.20163E-02 -0.59959E-01 1472 0.142E+00 0.285E-01 DAV: 2 -0.667146156203E+03 -0.12853E-02 -0.15484E-02 1728 0.218E-01 0.136E-01 DAV: 3 -0.667146035697E+03 0.12051E-03 -0.42360E-04 1728 0.460E-02 0.757E-02 DAV: 4 -0.667146014751E+03 0.20946E-04 -0.27187E-04 1600 0.345E-02 182 F= -.67647758E+03 E0= -.67647758E+03 d E =-.106520E-01 curvature: -0.79 expect dE=-0.274E-01 dE for cont linesearch -0.998E-05 trial: gam= 0.72602 g(F)= 0.347E-01 g(S)= 0.000E+00 ort = 0.142E-02 (trialstep = 0.297E+00) search vector abs. value= 0.121E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667154845613E+03 -0.88099E-02 -0.12996E+00 1408 0.211E+00 0.408E-01 DAV: 2 -0.667157617161E+03 -0.27715E-02 -0.31936E-02 1696 0.315E-01 0.153E-01 DAV: 3 -0.667157429130E+03 0.18803E-03 -0.75259E-04 1824 0.581E-02 0.923E-02 DAV: 4 -0.667157381527E+03 0.47603E-04 -0.56194E-04 1632 0.492E-02 183 F= -.67648701E+03 E0= -.67648701E+03 d E =-.942971E-02 trial-energy change: -0.009430 1 .order -0.008943 -0.010610 -0.007276 step: 0.5457(harm= 0.9457) dis= 0.00584 next Energy= -676.490338 (dE=-0.128E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667162760271E+03 -0.53311E-02 -0.91216E-01 1408 0.177E+00 0.350E-01 DAV: 2 -0.667164686121E+03 -0.19258E-02 -0.22632E-02 1696 0.265E-01 0.133E-01 DAV: 3 -0.667164543455E+03 0.14267E-03 -0.54829E-04 1792 0.501E-02 0.792E-02 DAV: 4 -0.667164506162E+03 0.37292E-04 -0.41078E-04 1536 0.421E-02 184 F= -.67649249E+03 E0= -.67649249E+03 d E =-.149121E-01 curvature: -0.99 expect dE=-0.184E-01 dE for cont linesearch -0.222E-02 ZBRENT: increasing intervall opt : 1.0428 next Energy= -676.496683 (dE=-0.191E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667165463671E+03 -0.92022E-03 -0.36375E+00 1408 0.353E+00 0.688E-01 DAV: 2 -0.667173204978E+03 -0.77413E-02 -0.89533E-02 1696 0.527E-01 0.260E-01 DAV: 3 -0.667172652183E+03 0.55279E-03 -0.21363E-03 1792 0.974E-02 0.156E-01 DAV: 4 -0.667172478697E+03 0.17349E-03 -0.15675E-03 1632 0.821E-02 0.583E-02 DAV: 5 -0.667172465250E+03 0.13447E-04 -0.26515E-04 1536 0.381E-02 185 F= -.67649711E+03 E0= -.67649711E+03 d E =-.195276E-01 curvature: -1.87 expect dE=-0.967E-01 dE for cont linesearch -0.236E-04 trial: gam= 1.67948 g(F)= 0.518E-01 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.136E+00) search vector abs. value= 0.396E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667178527131E+03 -0.60484E-02 -0.92053E-01 1408 0.175E+00 0.309E-01 DAV: 2 -0.667180548669E+03 -0.20215E-02 -0.22968E-02 1632 0.263E-01 0.133E-01 DAV: 3 -0.667180419872E+03 0.12880E-03 -0.48335E-04 1792 0.478E-02 0.789E-02 DAV: 4 -0.667180383106E+03 0.36766E-04 -0.32686E-04 1568 0.385E-02 186 F= -.67650340E+03 E0= -.67650340E+03 d E =-.629611E-02 trial-energy change: -0.006296 1 .order -0.006125 -0.007317 -0.004933 step: 0.4170(harm= 0.4170) dis= 0.00811 next Energy= -676.508334 (dE=-0.112E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667182210072E+03 -0.17902E-02 -0.39459E+00 1408 0.363E+00 0.643E-01 DAV: 2 -0.667190768795E+03 -0.85587E-02 -0.97900E-02 1632 0.544E-01 0.283E-01 DAV: 3 -0.667190183658E+03 0.58514E-03 -0.21229E-03 1792 0.989E-02 0.165E-01 DAV: 4 -0.667189978224E+03 0.20543E-03 -0.14132E-03 1664 0.797E-02 0.612E-02 DAV: 5 -0.667189974997E+03 0.32269E-05 -0.24978E-04 1536 0.370E-02 187 F= -.67650958E+03 E0= -.67650958E+03 d E =-.124681E-01 curvature: -1.53 expect dE=-0.424E-01 dE for cont linesearch -0.217E-03 ZBRENT: extrapolating opt : 0.4899 next Energy= -676.509849 (dE=-0.127E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667190616334E+03 -0.63811E-03 -0.26486E-01 1472 0.941E-01 0.171E-01 DAV: 2 -0.667191200915E+03 -0.58458E-03 -0.66629E-03 1664 0.141E-01 0.722E-02 DAV: 3 -0.667191163043E+03 0.37872E-04 -0.12256E-04 1216 0.259E-02 188 F= -.67650986E+03 E0= -.67650986E+03 d E =-.127543E-01 curvature: -1.93 expect dE=-0.679E-01 dE for cont linesearch -0.573E-07 trial: gam= 0.62081 g(F)= 0.351E-01 g(S)= 0.000E+00 ort = 0.108E-03 (trialstep = 0.207E+00) search vector abs. value= 0.188E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667197351365E+03 -0.61505E-02 -0.10025E+00 1408 0.181E+00 0.322E-01 DAV: 2 -0.667199464512E+03 -0.21131E-02 -0.24599E-02 1728 0.272E-01 0.170E-01 DAV: 3 -0.667199335752E+03 0.12876E-03 -0.55407E-04 1856 0.484E-02 0.103E-01 DAV: 4 -0.667199308042E+03 0.27710E-04 -0.40881E-04 1504 0.415E-02 189 F= -.67651612E+03 E0= -.67651612E+03 d E =-.626092E-02 trial-energy change: -0.006261 1 .order -0.006084 -0.007279 -0.004889 step: 0.6295(harm= 0.6295) dis= 0.00864 next Energy= -676.520947 (dE=-0.111E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667201470478E+03 -0.21347E-02 -0.42352E+00 1408 0.373E+00 0.663E-01 DAV: 2 -0.667210686871E+03 -0.92164E-02 -0.10687E-01 1728 0.567E-01 0.351E-01 DAV: 3 -0.667210081723E+03 0.60515E-03 -0.23986E-03 1856 0.103E-01 0.213E-01 DAV: 4 -0.667209913600E+03 0.16812E-03 -0.18342E-03 1632 0.865E-02 0.682E-02 DAV: 5 -0.667209907168E+03 0.64323E-05 -0.32276E-04 1664 0.416E-02 190 F= -.67652282E+03 E0= -.67652282E+03 d E =-.129620E-01 curvature: -1.68 expect dE=-0.628E-01 dE for cont linesearch -0.417E-03 trial: gam= 0.86799 g(F)= 0.374E-01 g(S)= 0.000E+00 ort = 0.683E-02 (trialstep = 0.287E+00) search vector abs. value= 0.191E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667218446878E+03 -0.85333E-02 -0.19707E+00 1408 0.258E+00 0.503E-01 DAV: 2 -0.667222617910E+03 -0.41710E-02 -0.49574E-02 1696 0.394E-01 0.191E-01 DAV: 3 -0.667222300311E+03 0.31760E-03 -0.12300E-03 1728 0.748E-02 0.112E-01 DAV: 4 -0.667222224694E+03 0.75617E-04 -0.81314E-04 1632 0.567E-02 191 F= -.67653279E+03 E0= -.67653279E+03 d E =-.996693E-02 trial-energy change: -0.009967 1 .order -0.009593 -0.012427 -0.006760 step: 0.6290(harm= 0.6290) dis= 0.00896 next Energy= -676.536449 (dE=-0.136E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667225257121E+03 -0.29568E-02 -0.28125E+00 1408 0.308E+00 0.607E-01 DAV: 2 -0.667231084170E+03 -0.58270E-02 -0.70655E-02 1696 0.472E-01 0.238E-01 DAV: 3 -0.667230585004E+03 0.49917E-03 -0.18346E-03 1728 0.921E-02 0.139E-01 DAV: 4 -0.667230453967E+03 0.13104E-03 -0.12665E-03 1632 0.708E-02 0.557E-02 DAV: 5 -0.667230438965E+03 0.15002E-04 -0.20003E-04 1568 0.356E-02 192 F= -.67653818E+03 E0= -.67653818E+03 d E =-.153535E-01 curvature: -1.39 expect dE=-0.429E-01 dE for cont linesearch -0.226E-03 trial: gam= 0.97158 g(F)= 0.310E-01 g(S)= 0.000E+00 ort = 0.558E-02 (trialstep = 0.305E+00) search vector abs. value= 0.222E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667236615800E+03 -0.61618E-02 -0.24782E+00 1408 0.288E+00 0.580E-01 DAV: 2 -0.667241959772E+03 -0.53440E-02 -0.61757E-02 1664 0.434E-01 0.250E-01 DAV: 3 -0.667241586738E+03 0.37303E-03 -0.14848E-03 1856 0.827E-02 0.146E-01 DAV: 4 -0.667241509816E+03 0.76922E-04 -0.11366E-03 1600 0.685E-02 0.522E-02 DAV: 5 -0.667241501371E+03 0.84455E-05 -0.19523E-04 1632 0.328E-02 193 F= -.67654654E+03 E0= -.67654654E+03 d E =-.836661E-02 trial-energy change: -0.008367 1 .order -0.008452 -0.011119 -0.005785 step: 0.6368(harm= 0.6368) dis= 0.01101 next Energy= -676.549767 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667241707025E+03 -0.19721E-03 -0.29159E+00 1408 0.313E+00 0.630E-01 DAV: 2 -0.667247997003E+03 -0.62900E-02 -0.72770E-02 1664 0.471E-01 0.272E-01 DAV: 3 -0.667247551914E+03 0.44509E-03 -0.17492E-03 1856 0.896E-02 0.159E-01 DAV: 4 -0.667247450674E+03 0.10124E-03 -0.13307E-03 1664 0.746E-02 0.566E-02 DAV: 5 -0.667247439145E+03 0.11529E-04 -0.23231E-04 1632 0.353E-02 194 F= -.67654954E+03 E0= -.67654954E+03 d E =-.113627E-01 curvature: -1.94 expect dE=-0.673E-01 dE for cont linesearch -0.608E-09 trial: gam= 1.20516 g(F)= 0.346E-01 g(S)= 0.000E+00 ort =-0.833E-05 (trialstep = 0.231E+00) search vector abs. value= 0.357E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667251824774E+03 -0.43741E-02 -0.22591E+00 1408 0.273E+00 0.419E-01 DAV: 2 -0.667256615336E+03 -0.47906E-02 -0.54012E-02 1664 0.403E-01 0.202E-01 DAV: 3 -0.667256328385E+03 0.28695E-03 -0.10696E-03 1824 0.686E-02 0.126E-01 DAV: 4 -0.667256238515E+03 0.89871E-04 -0.84188E-04 1664 0.592E-02 195 F= -.67655619E+03 E0= -.67655619E+03 d E =-.664506E-02 trial-energy change: -0.006645 1 .order -0.006187 -0.008001 -0.004372 step: 0.3591(harm= 0.5097) dis= 0.00834 next Energy= -676.557473 (dE=-0.793E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667258594688E+03 -0.22663E-02 -0.69605E-01 1408 0.151E+00 0.243E-01 DAV: 2 -0.667260044143E+03 -0.14495E-02 -0.16809E-02 1696 0.225E-01 0.120E-01 DAV: 3 -0.667259948108E+03 0.96036E-04 -0.35702E-04 1792 0.408E-02 196 F= -.67655870E+03 E0= -.67655870E+03 d E =-.916009E-02 curvature: -1.86 expect dE=-0.432E-01 dE for cont linesearch -0.130E-02 ZBRENT: increasing intervall opt : 0.6150 next Energy= -676.561941 (dE=-0.124E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667259608587E+03 0.43556E-03 -0.27468E+00 1408 0.301E+00 0.469E-01 DAV: 2 -0.667265126140E+03 -0.55176E-02 -0.63754E-02 1664 0.440E-01 0.232E-01 DAV: 3 -0.667264781848E+03 0.34429E-03 -0.13742E-03 1824 0.758E-02 0.143E-01 DAV: 4 -0.667264664752E+03 0.11710E-03 -0.98442E-04 1600 0.651E-02 0.494E-02 DAV: 5 -0.667264669552E+03 -0.48000E-05 -0.18182E-04 1664 0.304E-02 197 F= -.67656103E+03 E0= -.67656103E+03 d E =-.114873E-01 curvature: -4.64 expect dE=-0.179E+00 dE for cont linesearch -0.953E-04 trial: gam= 0.88291 g(F)= 0.386E-01 g(S)= 0.000E+00 ort = 0.271E-02 (trialstep = 0.308E+00) search vector abs. value= 0.322E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667269936826E+03 -0.52721E-02 -0.38551E+00 1408 0.358E+00 0.508E-01 DAV: 2 -0.667277963542E+03 -0.80267E-02 -0.90434E-02 1664 0.527E-01 0.268E-01 DAV: 3 -0.667277497521E+03 0.46602E-03 -0.17239E-03 1792 0.858E-02 0.173E-01 DAV: 4 -0.667277321860E+03 0.17566E-03 -0.16465E-03 1632 0.852E-02 0.549E-02 DAV: 5 -0.667277328560E+03 -0.66999E-05 -0.29938E-04 1696 0.376E-02 198 F= -.67657142E+03 E0= -.67657142E+03 d E =-.103915E-01 trial-energy change: -0.010391 1 .order -0.010364 -0.012629 -0.008100 step: 0.8586(harm= 0.8586) dis= 0.01946 next Energy= -676.578635 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667264278804E+03 0.13043E-01 -0.12331E+01 1408 0.641E+00 0.908E-01 DAV: 2 -0.667290096603E+03 -0.25818E-01 -0.29075E-01 1632 0.946E-01 0.482E-01 DAV: 3 -0.667288606992E+03 0.14896E-02 -0.57301E-03 1792 0.156E-01 0.314E-01 DAV: 4 -0.667287956307E+03 0.65068E-03 -0.54255E-03 1632 0.155E-01 0.102E-01 DAV: 5 -0.667287954125E+03 0.21816E-05 -0.98132E-04 1728 0.684E-02 199 F= -.67657799E+03 E0= -.67657799E+03 d E =-.169619E-01 curvature: -3.37 expect dE=-0.210E+00 dE for cont linesearch -0.334E-04 trial: gam= 1.75071 g(F)= 0.624E-01 g(S)= 0.000E+00 ort =-0.179E-02 (trialstep = 0.129E+00) search vector abs. value= 0.104E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667291615800E+03 -0.36595E-02 -0.20462E+00 1408 0.259E+00 0.384E-01 DAV: 2 -0.667296003031E+03 -0.43872E-02 -0.49045E-02 1632 0.382E-01 0.183E-01 DAV: 3 -0.667295798781E+03 0.20425E-03 -0.92328E-04 1792 0.638E-02 0.118E-01 DAV: 4 -0.667295752146E+03 0.46635E-04 -0.84559E-04 1536 0.605E-02 200 F= -.67658462E+03 E0= -.67658462E+03 d E =-.663401E-02 trial-energy change: -0.006634 1 .order -0.006224 -0.007650 -0.004798 step: 0.2175(harm= 0.3461) dis= 0.00891 next Energy= -676.586400 (dE=-0.841E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667298197095E+03 -0.23983E-02 -0.96740E-01 1472 0.178E+00 0.267E-01 DAV: 2 -0.667300211206E+03 -0.20141E-02 -0.22968E-02 1632 0.263E-01 0.132E-01 DAV: 3 -0.667300109344E+03 0.10186E-03 -0.46280E-04 1792 0.454E-02 0.841E-02 DAV: 4 -0.667300089297E+03 0.20047E-04 -0.43337E-04 1472 0.438E-02 201 F= -.67658816E+03 E0= -.67658816E+03 d E =-.101721E-01 curvature: -1.97 expect dE=-0.717E-01 dE for cont linesearch -0.166E-02 ZBRENT: increasing intervall opt : 0.3943 next Energy= -676.592051 (dE=-0.141E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667298546624E+03 0.15627E-02 -0.38533E+00 1408 0.355E+00 0.518E-01 DAV: 2 -0.667306600215E+03 -0.80536E-02 -0.90727E-02 1632 0.521E-01 0.257E-01 DAV: 3 -0.667306177713E+03 0.42250E-03 -0.17577E-03 1792 0.864E-02 0.166E-01 DAV: 4 -0.667306033368E+03 0.14435E-03 -0.15933E-03 1600 0.836E-02 0.590E-02 DAV: 5 -0.667306033201E+03 0.16644E-06 -0.28227E-04 1632 0.372E-02 202 F= -.67659250E+03 E0= -.67659250E+03 d E =-.145143E-01 curvature: -4.63 expect dE=-0.167E+00 dE for cont linesearch -0.112E-02 ZBRENT: increasing intervall opt : 0.7480 next Energy= -676.593247 (dE=-0.153E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667276931922E+03 0.29101E-01 -0.15369E+01 1408 0.709E+00 0.103E+00 DAV: 2 -0.667309535391E+03 -0.32603E-01 -0.36423E-01 1632 0.104E+00 0.509E-01 DAV: 3 -0.667307836085E+03 0.16993E-02 -0.69120E-03 1792 0.170E-01 0.330E-01 DAV: 4 -0.667307184828E+03 0.65126E-03 -0.61859E-03 1632 0.163E-01 0.116E-01 DAV: 5 -0.667307175433E+03 0.93955E-05 -0.10896E-03 1696 0.723E-02 0.605E-02 DAV: 6 -0.667307189708E+03 -0.14275E-04 -0.32029E-04 1600 0.326E-02 203 F= -.67659044E+03 E0= -.67659044E+03 d E =-.124524E-01 curvature: -3.08 expect dE=-0.287E+00 dE for cont linesearch -0.248E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5194 next Energy= -676.593495 (dE=-0.155E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667295785068E+03 0.11390E-01 -0.64153E+00 1408 0.458E+00 0.645E-01 DAV: 2 -0.667309036798E+03 -0.13252E-01 -0.14758E-01 1632 0.667E-01 0.327E-01 DAV: 3 -0.667308345855E+03 0.69094E-03 -0.27891E-03 1792 0.108E-01 0.210E-01 DAV: 4 -0.667308107289E+03 0.23857E-03 -0.25367E-03 1632 0.105E-01 0.728E-02 DAV: 5 -0.667308112452E+03 -0.51628E-05 -0.45677E-04 1728 0.460E-02 204 F= -.67659345E+03 E0= -.67659345E+03 d E =-.154574E-01 curvature: -1.23 expect dE=-0.591E-01 dE for cont linesearch -0.121E-05 trial: gam= 0.54146 g(F)= 0.480E-01 g(S)= 0.000E+00 ort =-0.101E-02 (trialstep = 0.207E+00) search vector abs. value= 0.352E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667314362215E+03 -0.62549E-02 -0.17127E+00 1408 0.236E+00 0.395E-01 DAV: 2 -0.667317983756E+03 -0.36215E-02 -0.40876E-02 1632 0.351E-01 0.214E-01 DAV: 3 -0.667317732928E+03 0.25083E-03 -0.84138E-04 1824 0.608E-02 0.129E-01 DAV: 4 -0.667317650447E+03 0.82481E-04 -0.73012E-04 1600 0.552E-02 205 F= -.67660187E+03 E0= -.67660187E+03 d E =-.842625E-02 trial-energy change: -0.008426 1 .order -0.008013 -0.009821 -0.006204 step: 0.3674(harm= 0.5623) dis= 0.00893 next Energy= -676.604465 (dE=-0.110E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667320832889E+03 -0.31000E-02 -0.10275E+00 1408 0.183E+00 0.322E-01 DAV: 2 -0.667323021856E+03 -0.21890E-02 -0.25250E-02 1728 0.275E-01 0.171E-01 DAV: 3 -0.667322872605E+03 0.14925E-03 -0.53962E-04 1760 0.503E-02 0.101E-01 DAV: 4 -0.667322834828E+03 0.37777E-04 -0.45588E-04 1600 0.436E-02 206 F= -.67660619E+03 E0= -.67660619E+03 d E =-.127451E-01 curvature: -1.46 expect dE=-0.386E-01 dE for cont linesearch -0.137E-02 ZBRENT: increasing intervall opt : 0.6878 next Energy= -676.608245 (dE=-0.148E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667319738323E+03 0.31343E-02 -0.40981E+00 1408 0.365E+00 0.631E-01 DAV: 2 -0.667328529475E+03 -0.87912E-02 -0.10000E-01 1728 0.547E-01 0.334E-01 DAV: 3 -0.667327926709E+03 0.60277E-03 -0.20681E-03 1824 0.972E-02 0.199E-01 DAV: 4 -0.667327757388E+03 0.16932E-03 -0.17602E-03 1664 0.852E-02 0.611E-02 DAV: 5 -0.667327748789E+03 0.85987E-05 -0.30771E-04 1632 0.392E-02 207 F= -.67660936E+03 E0= -.67660936E+03 d E =-.159139E-01 curvature: -2.19 expect dE=-0.138E+00 dE for cont linesearch -0.865E-05 trial: gam= 1.38654 g(F)= 0.630E-01 g(S)= 0.000E+00 ort =-0.118E-02 (trialstep = 0.145E+00) search vector abs. value= 0.737E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667333109930E+03 -0.53525E-02 -0.18148E+00 1408 0.243E+00 0.400E-01 DAV: 2 -0.667336935650E+03 -0.38257E-02 -0.43352E-02 1632 0.361E-01 0.188E-01 DAV: 3 -0.667336719869E+03 0.21578E-03 -0.89360E-04 1824 0.628E-02 0.114E-01 DAV: 4 -0.667336664641E+03 0.55228E-04 -0.83765E-04 1504 0.593E-02 208 F= -.67661721E+03 E0= -.67661721E+03 d E =-.785163E-02 trial-energy change: -0.007852 1 .order -0.007481 -0.008893 -0.006069 step: 0.4565(harm= 0.4565) dis= 0.01580 next Energy= -676.623363 (dE=-0.140E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667333007046E+03 0.37128E-02 -0.84052E+00 1408 0.524E+00 0.866E-01 DAV: 2 -0.667350589419E+03 -0.17582E-01 -0.20137E-01 1632 0.778E-01 0.414E-01 DAV: 3 -0.667349527773E+03 0.10616E-02 -0.43164E-03 1824 0.138E-01 0.251E-01 DAV: 4 -0.667349219631E+03 0.30814E-03 -0.40202E-03 1600 0.130E-01 0.888E-02 DAV: 5 -0.667349196164E+03 0.23467E-04 -0.67101E-04 1728 0.572E-02 209 F= -.67662743E+03 E0= -.67662743E+03 d E =-.180735E-01 curvature: -2.74 expect dE=-0.106E+00 dE for cont linesearch -0.121E-02 ZBRENT: increasing intervall opt : 1.0796 next Energy= -676.623799 (dE=-0.144E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667281747044E+03 0.67473E-01 -0.33528E+01 1408 0.105E+01 0.173E+00 DAV: 2 -0.667353330449E+03 -0.71583E-01 -0.81171E-01 1664 0.156E+00 0.823E-01 DAV: 3 -0.667348980333E+03 0.43501E-02 -0.17107E-02 1824 0.273E-01 0.500E-01 DAV: 4 -0.667347586509E+03 0.13938E-02 -0.15568E-02 1632 0.254E-01 0.175E-01 DAV: 5 -0.667347505028E+03 0.81481E-04 -0.25862E-03 1728 0.112E-01 0.970E-02 DAV: 6 -0.667347506127E+03 -0.10993E-05 -0.86786E-04 1568 0.541E-02 210 F= -.67662105E+03 E0= -.67662105E+03 d E =-.116845E-01 curvature: 8.26 expect dE= 0.141E+01 dE for cont linesearch 0.185E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6477 next Energy= -676.629157 (dE=-0.198E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667322000907E+03 0.25504E-01 -0.16111E+01 1408 0.725E+00 0.115E+00 DAV: 2 -0.667355183095E+03 -0.33182E-01 -0.37553E-01 1632 0.106E+00 0.565E-01 DAV: 3 -0.667353175822E+03 0.20073E-02 -0.78223E-03 1792 0.184E-01 0.347E-01 DAV: 4 -0.667352557243E+03 0.61858E-03 -0.75737E-03 1600 0.180E-01 0.117E-01 DAV: 5 -0.667352528573E+03 0.28669E-04 -0.12997E-03 1728 0.784E-02 0.685E-02 DAV: 6 -0.667352522356E+03 0.62171E-05 -0.42100E-04 1536 0.372E-02 211 F= -.67662933E+03 E0= -.67662933E+03 d E =-.199681E-01 curvature: -0.77 expect dE=-0.455E-01 dE for cont linesearch -0.650E-05 trial: gam= 0.79435 g(F)= 0.593E-01 g(S)= 0.000E+00 ort = 0.250E-02 (trialstep = 0.246E+00) search vector abs. value= 0.529E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667357498068E+03 -0.49695E-02 -0.35743E+00 1408 0.344E+00 0.616E-01 DAV: 2 -0.667365046394E+03 -0.75483E-02 -0.88489E-02 1696 0.521E-01 0.307E-01 DAV: 3 -0.667364495845E+03 0.55055E-03 -0.19904E-03 1792 0.954E-02 0.180E-01 DAV: 4 -0.667364340328E+03 0.15552E-03 -0.15241E-03 1664 0.786E-02 0.615E-02 DAV: 5 -0.667364327322E+03 0.13007E-04 -0.26349E-04 1632 0.381E-02 212 F= -.67664044E+03 E0= -.67664044E+03 d E =-.111096E-01 trial-energy change: -0.011110 1 .order -0.011196 -0.015058 -0.007334 step: 0.4787(harm= 0.4787) dis= 0.01392 next Energy= -676.644007 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667362073249E+03 0.22671E-02 -0.32251E+00 1408 0.327E+00 0.593E-01 DAV: 2 -0.667368981991E+03 -0.69087E-02 -0.80715E-02 1664 0.496E-01 0.286E-01 DAV: 3 -0.667368525957E+03 0.45603E-03 -0.18112E-03 1856 0.910E-02 0.169E-01 DAV: 4 -0.667368391899E+03 0.13406E-03 -0.13611E-03 1632 0.754E-02 0.582E-02 DAV: 5 -0.667368379437E+03 0.12462E-04 -0.24298E-04 1632 0.369E-02 213 F= -.67664382E+03 E0= -.67664382E+03 d E =-.144902E-01 curvature: -2.06 expect dE=-0.956E-01 dE for cont linesearch -0.254E-05 trial: gam= 0.79988 g(F)= 0.464E-01 g(S)= 0.000E+00 ort = 0.807E-03 (trialstep = 0.292E+00) search vector abs. value= 0.386E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667373611484E+03 -0.52196E-02 -0.35056E+00 1408 0.340E+00 0.618E-01 DAV: 2 -0.667381342511E+03 -0.77310E-02 -0.87273E-02 1696 0.512E-01 0.340E-01 DAV: 3 -0.667380875895E+03 0.46662E-03 -0.18169E-03 1824 0.916E-02 0.213E-01 DAV: 4 -0.667380798975E+03 0.76920E-04 -0.17340E-03 1632 0.836E-02 0.594E-02 DAV: 5 -0.667380788185E+03 0.10789E-04 -0.32315E-04 1632 0.409E-02 214 F= -.67665454E+03 E0= -.67665454E+03 d E =-.107212E-01 trial-energy change: -0.010721 1 .order -0.010861 -0.013732 -0.007990 step: 0.6986(harm= 0.6986) dis= 0.01795 next Energy= -676.660239 (dE=-0.164E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667374892058E+03 0.59069E-02 -0.67865E+00 1408 0.473E+00 0.858E-01 DAV: 2 -0.667389898513E+03 -0.15006E-01 -0.16923E-01 1696 0.713E-01 0.472E-01 DAV: 3 -0.667388984590E+03 0.91392E-03 -0.35123E-03 1824 0.127E-01 0.297E-01 DAV: 4 -0.667388800299E+03 0.18429E-03 -0.33466E-03 1664 0.117E-01 0.827E-02 DAV: 5 -0.667388773825E+03 0.26474E-04 -0.63426E-04 1760 0.571E-02 215 F= -.67666016E+03 E0= -.67666016E+03 d E =-.163445E-01 curvature: -2.87 expect dE=-0.146E+00 dE for cont linesearch -0.255E-04 trial: gam= 1.05451 g(F)= 0.511E-01 g(S)= 0.000E+00 ort = 0.185E-02 (trialstep = 0.298E+00) search vector abs. value= 0.484E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667394366195E+03 -0.55659E-02 -0.42853E+00 1408 0.373E+00 0.580E-01 DAV: 2 -0.667403739508E+03 -0.93733E-02 -0.10326E-01 1632 0.548E-01 0.287E-01 DAV: 3 -0.667403220288E+03 0.51922E-03 -0.19209E-03 1792 0.932E-02 0.184E-01 DAV: 4 -0.667403069343E+03 0.15094E-03 -0.18724E-03 1664 0.907E-02 0.584E-02 DAV: 5 -0.667403067218E+03 0.21252E-05 -0.34154E-04 1632 0.398E-02 216 F= -.67667272E+03 E0= -.67667272E+03 d E =-.125514E-01 trial-energy change: -0.012551 1 .order -0.012701 -0.015780 -0.009622 step: 0.7628(harm= 0.7628) dis= 0.02048 next Energy= -676.680381 (dE=-0.202E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667392200480E+03 0.10869E-01 -0.10465E+01 1408 0.582E+00 0.905E-01 DAV: 2 -0.667415077040E+03 -0.22877E-01 -0.25219E-01 1632 0.856E-01 0.453E-01 DAV: 3 -0.667413797316E+03 0.12797E-02 -0.47623E-03 1824 0.146E-01 0.292E-01 DAV: 4 -0.667413374658E+03 0.42266E-03 -0.47608E-03 1632 0.145E-01 0.934E-02 DAV: 5 -0.667413365625E+03 0.90324E-05 -0.87161E-04 1696 0.631E-02 217 F= -.67668026E+03 E0= -.67668026E+03 d E =-.200989E-01 curvature: -3.48 expect dE=-0.200E+00 dE for cont linesearch -0.252E-06 trial: gam= 1.21662 g(F)= 0.573E-01 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.244E+00) search vector abs. value= 0.774E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667417000802E+03 -0.36261E-02 -0.47103E+00 1408 0.392E+00 0.678E-01 DAV: 2 -0.667427564413E+03 -0.10564E-01 -0.11811E-01 1664 0.592E-01 0.365E-01 DAV: 3 -0.667426999014E+03 0.56540E-03 -0.23913E-03 1856 0.106E-01 0.224E-01 DAV: 4 -0.667426872034E+03 0.12698E-03 -0.21298E-03 1632 0.941E-02 0.693E-02 DAV: 5 -0.667426874904E+03 -0.28700E-05 -0.37101E-04 1696 0.437E-02 218 F= -.67669160E+03 E0= -.67669160E+03 d E =-.113378E-01 trial-energy change: -0.011338 1 .order -0.011173 -0.014061 -0.008285 step: 0.5946(harm= 0.5946) dis= 0.01974 next Energy= -676.697377 (dE=-0.171E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667415600621E+03 0.11271E-01 -0.96911E+00 1408 0.562E+00 0.972E-01 DAV: 2 -0.667437254808E+03 -0.21654E-01 -0.24195E-01 1664 0.848E-01 0.527E-01 DAV: 3 -0.667436041433E+03 0.12134E-02 -0.49127E-03 1856 0.150E-01 0.323E-01 DAV: 4 -0.667435711131E+03 0.33030E-03 -0.43331E-03 1632 0.134E-01 0.988E-02 DAV: 5 -0.667435705709E+03 0.54218E-05 -0.74942E-04 1728 0.621E-02 219 F= -.67669731E+03 E0= -.67669731E+03 d E =-.170475E-01 curvature: -4.00 expect dE=-0.218E+00 dE for cont linesearch -0.224E-04 trial: gam= 0.90917 g(F)= 0.546E-01 g(S)= 0.000E+00 ort =-0.208E-02 (trialstep = 0.314E+00) search vector abs. value= 0.691E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667437416199E+03 -0.17051E-02 -0.67546E+00 1408 0.466E+00 0.695E-01 DAV: 2 -0.667452581444E+03 -0.15165E-01 -0.16825E-01 1632 0.699E-01 0.353E-01 DAV: 3 -0.667451884864E+03 0.69658E-03 -0.31632E-03 1824 0.118E-01 0.226E-01 DAV: 4 -0.667451686033E+03 0.19883E-03 -0.26593E-03 1600 0.104E-01 0.827E-02 DAV: 5 -0.667451704139E+03 -0.18107E-04 -0.45289E-04 1728 0.483E-02 220 F= -.67671059E+03 E0= -.67671059E+03 d E =-.132821E-01 trial-energy change: -0.013282 1 .order -0.013504 -0.016557 -0.010451 step: 0.8524(harm= 0.8524) dis= 0.02663 next Energy= -676.719760 (dE=-0.224E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667423421411E+03 0.28265E-01 -0.19801E+01 1408 0.797E+00 0.119E+00 DAV: 2 -0.667467837858E+03 -0.44416E-01 -0.49336E-01 1632 0.120E+00 0.608E-01 DAV: 3 -0.667465705511E+03 0.21323E-02 -0.93656E-03 1824 0.202E-01 0.389E-01 DAV: 4 -0.667464975638E+03 0.72987E-03 -0.77580E-03 1632 0.178E-01 0.142E-01 DAV: 5 -0.667464999949E+03 -0.24311E-04 -0.13224E-03 1696 0.817E-02 0.629E-02 DAV: 6 -0.667465049419E+03 -0.49470E-04 -0.34144E-04 1568 0.340E-02 221 F= -.67671923E+03 E0= -.67671923E+03 d E =-.219173E-01 curvature: -5.59 expect dE=-0.496E+00 dE for cont linesearch -0.880E-04 trial: gam= 1.57799 g(F)= 0.888E-01 g(S)= 0.000E+00 ort =-0.330E-02 (trialstep = 0.162E+00) search vector abs. value= 0.180E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667469538011E+03 -0.45381E-02 -0.47123E+00 1408 0.383E+00 0.591E-01 DAV: 2 -0.667479985012E+03 -0.10447E-01 -0.11484E-01 1632 0.567E-01 0.302E-01 DAV: 3 -0.667479481530E+03 0.50348E-03 -0.20931E-03 1792 0.952E-02 0.200E-01 DAV: 4 -0.667479346357E+03 0.13517E-03 -0.23100E-03 1600 0.985E-02 0.660E-02 DAV: 5 -0.667479356911E+03 -0.10554E-04 -0.40825E-04 1696 0.436E-02 222 F= -.67673194E+03 E0= -.67673194E+03 d E =-.127124E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012712 1 .order -0.012376 -0.013541 -0.011211 step: 0.6483(harm= 0.9421) dis= 0.03393 next Energy= -676.758584 (dE=-0.394E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667413634117E+03 0.65712E-01 -0.42269E+01 1408 0.115E+01 0.177E+00 DAV: 2 -0.667508900754E+03 -0.95267E-01 -0.10489E+00 1632 0.171E+00 0.920E-01 DAV: 3 -0.667503934088E+03 0.49667E-02 -0.19453E-02 1792 0.291E-01 0.614E-01 DAV: 4 -0.667502215024E+03 0.17191E-02 -0.21518E-02 1600 0.301E-01 0.208E-01 DAV: 5 -0.667502171224E+03 0.43800E-04 -0.37616E-03 1728 0.133E-01 0.108E-01 DAV: 6 -0.667502227831E+03 -0.56607E-04 -0.10671E-03 1600 0.583E-02 0.534E-02 DAV: 7 -0.667502243675E+03 -0.15843E-04 -0.99743E-05 1280 0.251E-02 223 F= -.67674996E+03 E0= -.67674996E+03 d E =-.307351E-01 curvature: -8.70 expect dE=-0.577E+00 dE for cont linesearch -0.873E-04 trial: gam= 0.69723 g(F)= 0.664E-01 g(S)= 0.000E+00 ort = 0.425E-02 (trialstep = 0.259E+00) search vector abs. value= 0.947E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667504965423E+03 -0.27376E-02 -0.60479E+00 1408 0.440E+00 0.768E-01 DAV: 2 -0.667518727517E+03 -0.13762E-01 -0.15387E-01 1664 0.663E-01 0.398E-01 DAV: 3 -0.667517999561E+03 0.72796E-03 -0.30906E-03 1792 0.116E-01 0.254E-01 DAV: 4 -0.667517817690E+03 0.18187E-03 -0.27643E-03 1600 0.106E-01 0.868E-02 DAV: 5 -0.667517835435E+03 -0.17745E-04 -0.46300E-04 1696 0.494E-02 224 F= -.67676315E+03 E0= -.67676315E+03 d E =-.131891E-01 trial-energy change: -0.013189 1 .order -0.013226 -0.017979 -0.008474 step: 0.4905(harm= 0.4905) dis= 0.01913 next Energy= -676.766967 (dE=-0.170E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667513016478E+03 0.48012E-02 -0.47957E+00 1408 0.392E+00 0.691E-01 DAV: 2 -0.667523986429E+03 -0.10970E-01 -0.12253E-01 1664 0.591E-01 0.354E-01 DAV: 3 -0.667523426160E+03 0.56027E-03 -0.24224E-03 1792 0.104E-01 0.223E-01 DAV: 4 -0.667523307754E+03 0.11841E-03 -0.21723E-03 1568 0.933E-02 0.765E-02 DAV: 5 -0.667523317113E+03 -0.93590E-05 -0.36375E-04 1600 0.444E-02 225 F= -.67676647E+03 E0= -.67676647E+03 d E =-.165118E-01 curvature: -3.35 expect dE=-0.156E+00 dE for cont linesearch -0.343E-04 trial: gam= 0.82606 g(F)= 0.466E-01 g(S)= 0.000E+00 ort =-0.311E-02 (trialstep = 0.306E+00) search vector abs. value= 0.687E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667522064506E+03 0.12432E-02 -0.64162E+00 1408 0.448E+00 0.713E-01 DAV: 2 -0.667536059744E+03 -0.13995E-01 -0.15856E-01 1664 0.665E-01 0.382E-01 DAV: 3 -0.667535302156E+03 0.75759E-03 -0.30622E-03 1760 0.115E-01 0.251E-01 DAV: 4 -0.667535098638E+03 0.20352E-03 -0.33770E-03 1632 0.116E-01 0.861E-02 DAV: 5 -0.667535089113E+03 0.95249E-05 -0.57477E-04 1696 0.537E-02 226 F= -.67677639E+03 E0= -.67677639E+03 d E =-.991576E-02 trial-energy change: -0.009916 1 .order -0.010215 -0.013440 -0.006990 step: 0.6367(harm= 0.6367) dis= 0.02200 next Energy= -676.780478 (dE=-0.140E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667525117450E+03 0.99812E-02 -0.75388E+00 1408 0.486E+00 0.777E-01 DAV: 2 -0.667541618811E+03 -0.16501E-01 -0.18718E-01 1696 0.722E-01 0.414E-01 DAV: 3 -0.667540725318E+03 0.89349E-03 -0.35914E-03 1760 0.124E-01 0.272E-01 DAV: 4 -0.667540484080E+03 0.24124E-03 -0.39781E-03 1600 0.126E-01 0.937E-02 DAV: 5 -0.667540469068E+03 0.15012E-04 -0.68199E-04 1728 0.587E-02 227 F= -.67677976E+03 E0= -.67677976E+03 d E =-.132829E-01 curvature: -4.97 expect dE=-0.262E+00 dE for cont linesearch -0.191E-05 trial: gam= 0.87986 g(F)= 0.526E-01 g(S)= 0.000E+00 ort = 0.514E-03 (trialstep = 0.372E+00) search vector abs. value= 0.586E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667538449228E+03 0.20349E-02 -0.83915E+00 1408 0.512E+00 0.873E-01 DAV: 2 -0.667556879856E+03 -0.18431E-01 -0.21026E-01 1664 0.767E-01 0.433E-01 DAV: 3 -0.667555695585E+03 0.11843E-02 -0.42527E-03 1792 0.139E-01 0.265E-01 DAV: 4 -0.667555402871E+03 0.29271E-03 -0.40393E-03 1632 0.126E-01 0.931E-02 DAV: 5 -0.667555393380E+03 0.94910E-05 -0.68826E-04 1760 0.598E-02 228 F= -.67679297E+03 E0= -.67679297E+03 d E =-.132141E-01 trial-energy change: -0.013214 1 .order -0.013422 -0.019738 -0.007106 step: 0.5809(harm= 0.5809) dis= 0.01980 next Energy= -676.795178 (dE=-0.154E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667552935119E+03 0.24678E-02 -0.26553E+00 1408 0.288E+00 0.496E-01 DAV: 2 -0.667558771792E+03 -0.58367E-02 -0.66470E-02 1664 0.432E-01 0.245E-01 DAV: 3 -0.667558404004E+03 0.36779E-03 -0.13277E-03 1792 0.786E-02 0.150E-01 DAV: 4 -0.667558334159E+03 0.69845E-04 -0.13201E-03 1600 0.724E-02 0.526E-02 DAV: 5 -0.667558338146E+03 -0.39872E-05 -0.22733E-04 1536 0.350E-02 229 F= -.67679495E+03 E0= -.67679495E+03 d E =-.151905E-01 curvature: -3.20 expect dE=-0.113E+00 dE for cont linesearch -0.705E-06 trial: gam= 0.74618 g(F)= 0.351E-01 g(S)= 0.000E+00 ort =-0.359E-03 (trialstep = 0.414E+00) search vector abs. value= 0.361E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667557466417E+03 0.86774E-03 -0.57449E+00 1408 0.422E+00 0.786E-01 DAV: 2 -0.667570316818E+03 -0.12850E-01 -0.14522E-01 1664 0.634E-01 0.376E-01 DAV: 3 -0.667569481780E+03 0.83504E-03 -0.30014E-03 1760 0.116E-01 0.220E-01 DAV: 4 -0.667569301648E+03 0.18013E-03 -0.23528E-03 1632 0.947E-02 0.779E-02 DAV: 5 -0.667569306264E+03 -0.46166E-05 -0.40038E-04 1728 0.461E-02 230 F= -.67680422E+03 E0= -.67680422E+03 d E =-.926988E-02 trial-energy change: -0.009270 1 .order -0.009539 -0.014418 -0.004661 step: 0.6112(harm= 0.6112) dis= 0.01759 next Energy= -676.805600 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667568424850E+03 0.87680E-03 -0.13090E+00 1408 0.201E+00 0.378E-01 DAV: 2 -0.667571355068E+03 -0.29302E-02 -0.33063E-02 1664 0.303E-01 0.180E-01 DAV: 3 -0.667571179506E+03 0.17556E-03 -0.67700E-04 1760 0.558E-02 0.105E-01 DAV: 4 -0.667571160753E+03 0.18754E-04 -0.52614E-04 1536 0.454E-02 231 F= -.67680525E+03 E0= -.67680525E+03 d E =-.103070E-01 curvature: -3.16 expect dE=-0.135E+00 dE for cont linesearch -0.575E-04 trial: gam= 1.14882 g(F)= 0.426E-01 g(S)= 0.000E+00 ort =-0.256E-02 (trialstep = 0.319E+00) search vector abs. value= 0.513E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667573052440E+03 -0.18729E-02 -0.47533E+00 1408 0.383E+00 0.676E-01 DAV: 2 -0.667583476389E+03 -0.10424E-01 -0.11599E-01 1632 0.564E-01 0.333E-01 DAV: 3 -0.667582829223E+03 0.64717E-03 -0.22618E-03 1760 0.981E-02 0.213E-01 DAV: 4 -0.667582677211E+03 0.15201E-03 -0.22775E-03 1632 0.954E-02 0.658E-02 DAV: 5 -0.667582682680E+03 -0.54694E-05 -0.40943E-04 1664 0.439E-02 232 F= -.67681584E+03 E0= -.67681584E+03 d E =-.105901E-01 trial-energy change: -0.010590 1 .order -0.010241 -0.012654 -0.007828 step: 0.8357(harm= 0.8357) dis= 0.03031 next Energy= -676.821844 (dE=-0.166E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667562838287E+03 0.19839E-01 -0.12479E+01 1408 0.622E+00 0.110E+00 DAV: 2 -0.667590512045E+03 -0.27674E-01 -0.30662E-01 1632 0.915E-01 0.535E-01 DAV: 3 -0.667588817519E+03 0.16945E-02 -0.59455E-03 1760 0.157E-01 0.342E-01 DAV: 4 -0.667588364612E+03 0.45291E-03 -0.57112E-03 1632 0.150E-01 0.105E-01 DAV: 5 -0.667588372169E+03 -0.75562E-05 -0.10231E-03 1696 0.688E-02 0.571E-02 DAV: 6 -0.667588416310E+03 -0.44141E-04 -0.23739E-04 1440 0.271E-02 233 F= -.67682003E+03 E0= -.67682003E+03 d E =-.147728E-01 curvature: -5.40 expect dE=-0.338E+00 dE for cont linesearch -0.887E-03 ZBRENT: interpolating opt : 0.6950 next Energy= -676.820674 (dE=-0.154E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667586739700E+03 0.16325E-02 -0.92028E-01 1408 0.169E+00 0.283E-01 DAV: 2 -0.667588753477E+03 -0.20138E-02 -0.21714E-02 1664 0.246E-01 0.145E-01 DAV: 3 -0.667588657564E+03 0.95914E-04 -0.40382E-04 1728 0.416E-02 234 F= -.67682070E+03 E0= -.67682070E+03 d E =-.154412E-01 curvature: -3.93 expect dE=-0.165E+00 dE for cont linesearch -0.725E-05 trial: gam= 1.04234 g(F)= 0.421E-01 g(S)= 0.000E+00 ort = 0.973E-03 (trialstep = 0.336E+00) search vector abs. value= 0.601E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667585169870E+03 0.35836E-02 -0.64963E+00 1408 0.448E+00 0.790E-01 DAV: 2 -0.667599913360E+03 -0.14743E-01 -0.16223E-01 1632 0.668E-01 0.377E-01 DAV: 3 -0.667598941127E+03 0.97223E-03 -0.29625E-03 1792 0.114E-01 0.233E-01 DAV: 4 -0.667598638040E+03 0.30309E-03 -0.30100E-03 1600 0.110E-01 0.731E-02 DAV: 5 -0.667598646898E+03 -0.88573E-05 -0.51165E-04 1696 0.478E-02 235 F= -.67683081E+03 E0= -.67683081E+03 d E =-.101116E-01 trial-energy change: -0.010112 1 .order -0.010231 -0.014474 -0.005987 step: 0.5731(harm= 0.5731) dis= 0.02362 next Energy= -676.833039 (dE=-0.123E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667594218713E+03 0.44193E-02 -0.32101E+00 1408 0.315E+00 0.566E-01 DAV: 2 -0.667601374710E+03 -0.71560E-02 -0.79530E-02 1600 0.468E-01 0.264E-01 DAV: 3 -0.667600943911E+03 0.43080E-03 -0.14817E-03 1792 0.811E-02 0.162E-01 DAV: 4 -0.667600834569E+03 0.10934E-03 -0.14439E-03 1600 0.776E-02 0.513E-02 DAV: 5 -0.667600845865E+03 -0.11296E-04 -0.24844E-04 1600 0.339E-02 236 F= -.67683308E+03 E0= -.67683308E+03 d E =-.123818E-01 curvature: -4.00 expect dE=-0.146E+00 dE for cont linesearch -0.246E-04 trial: gam= 0.87071 g(F)= 0.364E-01 g(S)= 0.000E+00 ort = 0.192E-02 (trialstep = 0.383E+00) search vector abs. value= 0.496E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667597520928E+03 0.33136E-02 -0.64846E+00 1408 0.443E+00 0.839E-01 DAV: 2 -0.667612263848E+03 -0.14743E-01 -0.16446E-01 1632 0.665E-01 0.398E-01 DAV: 3 -0.667611360244E+03 0.90360E-03 -0.32754E-03 1792 0.118E-01 0.238E-01 DAV: 4 -0.667611128975E+03 0.23127E-03 -0.28708E-03 1568 0.107E-01 0.789E-02 DAV: 5 -0.667611138148E+03 -0.91731E-05 -0.48814E-04 1696 0.486E-02 237 F= -.67684275E+03 E0= -.67684275E+03 d E =-.967242E-02 trial-energy change: -0.009672 1 .order -0.009995 -0.014612 -0.005378 step: 0.6068(harm= 0.6068) dis= 0.02292 next Energy= -676.844639 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667608342259E+03 0.27867E-02 -0.21982E+00 1408 0.258E+00 0.494E-01 DAV: 2 -0.667613343346E+03 -0.50011E-02 -0.55883E-02 1664 0.388E-01 0.231E-01 DAV: 3 -0.667613048403E+03 0.29494E-03 -0.11007E-03 1792 0.694E-02 0.137E-01 DAV: 4 -0.667612990446E+03 0.57957E-04 -0.96934E-04 1600 0.625E-02 238 F= -.67684423E+03 E0= -.67684423E+03 d E =-.111550E-01 curvature: -3.95 expect dE=-0.152E+00 dE for cont linesearch -0.164E-03 trial: gam= 1.05215 g(F)= 0.386E-01 g(S)= 0.000E+00 ort =-0.454E-02 (trialstep = 0.367E+00) search vector abs. value= 0.578E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667611408206E+03 0.16402E-02 -0.62473E+00 1408 0.430E+00 0.798E-01 DAV: 2 -0.667625603030E+03 -0.14195E-01 -0.16049E-01 1632 0.654E-01 0.383E-01 DAV: 3 -0.667624730548E+03 0.87248E-03 -0.34056E-03 1760 0.120E-01 0.234E-01 DAV: 4 -0.667624532593E+03 0.19795E-03 -0.27477E-03 1664 0.102E-01 0.874E-02 DAV: 5 -0.667624546270E+03 -0.13677E-04 -0.47049E-04 1632 0.506E-02 239 F= -.67685393E+03 E0= -.67685393E+03 d E =-.969342E-02 trial-energy change: -0.009693 1 .order -0.009041 -0.012431 -0.005651 step: 0.5338(harm= 0.6734) dis= 0.02237 next Energy= -676.855268 (dE=-0.110E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667624135878E+03 0.39672E-03 -0.12787E+00 1408 0.194E+00 0.365E-01 DAV: 2 -0.667627062888E+03 -0.29270E-02 -0.32835E-02 1632 0.295E-01 0.170E-01 DAV: 3 -0.667626901404E+03 0.16148E-03 -0.66810E-04 1696 0.538E-02 0.105E-01 DAV: 4 -0.667626885176E+03 0.16227E-04 -0.54579E-04 1536 0.460E-02 240 F= -.67685541E+03 E0= -.67685541E+03 d E =-.111750E-01 curvature: -4.55 expect dE=-0.138E+00 dE for cont linesearch -0.305E-05 trial: gam= 0.71461 g(F)= 0.304E-01 g(S)= 0.000E+00 ort =-0.623E-03 (trialstep = 0.401E+00) search vector abs. value= 0.324E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667626415580E+03 0.48582E-03 -0.46641E+00 1408 0.369E+00 0.787E-01 DAV: 2 -0.667636633778E+03 -0.10218E-01 -0.11777E-01 1664 0.559E-01 0.382E-01 DAV: 3 -0.667635910522E+03 0.72326E-03 -0.25592E-03 1824 0.103E-01 0.234E-01 DAV: 4 -0.667635782977E+03 0.12754E-03 -0.29309E-03 1600 0.106E-01 0.690E-02 DAV: 5 -0.667635770344E+03 0.12634E-04 -0.47649E-04 1696 0.454E-02 241 F= -.67686387E+03 E0= -.67686387E+03 d E =-.846414E-02 trial-energy change: -0.008464 1 .order -0.007859 -0.011981 -0.003738 step: 0.5165(harm= 0.5822) dis= 0.01660 next Energy= -676.864427 (dE=-0.902E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667635844177E+03 -0.61200E-04 -0.39114E-01 1408 0.107E+00 0.237E-01 DAV: 2 -0.667636753959E+03 -0.90978E-03 -0.10372E-02 1664 0.163E-01 0.112E-01 DAV: 3 -0.667636703663E+03 0.50296E-04 -0.20310E-04 1440 0.311E-02 242 F= -.67686468E+03 E0= -.67686468E+03 d E =-.927394E-02 curvature: -2.74 expect dE=-0.592E-01 dE for cont linesearch -0.153E-03 trial: gam= 0.60780 g(F)= 0.216E-01 g(S)= 0.000E+00 ort = 0.426E-02 (trialstep = 0.424E+00) search vector abs. value= 0.147E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667639725995E+03 -0.29720E-02 -0.22820E+00 1408 0.256E+00 0.526E-01 DAV: 2 -0.667644548003E+03 -0.48220E-02 -0.58012E-02 1632 0.394E-01 0.244E-01 DAV: 3 -0.667644223059E+03 0.32494E-03 -0.14412E-03 1760 0.750E-02 0.143E-01 DAV: 4 -0.667644152352E+03 0.70708E-04 -0.87611E-04 1664 0.569E-02 243 F= -.67687227E+03 E0= -.67687227E+03 d E =-.758783E-02 trial-energy change: -0.007588 1 .order -0.007139 -0.010238 -0.004041 step: 0.5953(harm= 0.7000) dis= 0.01218 next Energy= -676.873117 (dE=-0.844E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667644817197E+03 -0.59414E-03 -0.37860E-01 1408 0.105E+00 0.223E-01 DAV: 2 -0.667645639664E+03 -0.82247E-03 -0.10050E-02 1696 0.165E-01 0.106E-01 DAV: 3 -0.667645582146E+03 0.57518E-04 -0.25003E-04 1568 0.333E-02 244 F= -.67687375E+03 E0= -.67687375E+03 d E =-.907181E-02 curvature: -1.82 expect dE=-0.421E-01 dE for cont linesearch -0.446E-03 ZBRENT: increasing intervall opt : 0.9385 next Energy= -676.874596 (dE=-0.991E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667642827636E+03 0.28120E-02 -0.14963E+00 1408 0.208E+00 0.430E-01 DAV: 2 -0.667645933484E+03 -0.31058E-02 -0.37689E-02 1696 0.319E-01 0.205E-01 DAV: 3 -0.667645703143E+03 0.23034E-03 -0.93353E-04 1792 0.608E-02 0.119E-01 DAV: 4 -0.667645653848E+03 0.49294E-04 -0.59130E-04 1536 0.465E-02 245 F= -.67687393E+03 E0= -.67687393E+03 d E =-.924759E-02 curvature: -3.44 expect dE=-0.223E+00 dE for cont linesearch -0.984E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7603 next Energy= -676.874248 (dE=-0.957E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667645283304E+03 0.41984E-03 -0.40608E-01 1408 0.108E+00 0.210E-01 DAV: 2 -0.667646171111E+03 -0.88781E-03 -0.10072E-02 1664 0.164E-01 0.992E-02 DAV: 3 -0.667646114328E+03 0.56783E-04 -0.20260E-04 1472 0.284E-02 246 F= -.67687434E+03 E0= -.67687434E+03 d E =-.965477E-02 curvature: -1.73 expect dE=-0.713E-01 dE for cont linesearch -0.218E-05 trial: gam= 2.14498 g(F)= 0.412E-01 g(S)= 0.000E+00 ort = 0.430E-03 (trialstep = 0.100E+00) search vector abs. value= 0.718E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667648821433E+03 -0.26503E-02 -0.64656E-01 1408 0.131E+00 0.218E-01 DAV: 2 -0.667650272527E+03 -0.14511E-02 -0.16180E-02 1632 0.195E-01 0.114E-01 DAV: 3 -0.667650183987E+03 0.88540E-04 -0.28837E-04 1728 0.328E-02 247 F= -.67687838E+03 E0= -.67687838E+03 d E =-.404221E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004042 1 .order -0.003945 -0.004229 -0.003662 step: 0.4013(harm= 0.7483) dis= 0.01867 next Energy= -676.890108 (dE=-0.158E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667647715073E+03 0.25575E-02 -0.56969E+00 1408 0.390E+00 0.672E-01 DAV: 2 -0.667659650993E+03 -0.11936E-01 -0.13824E-01 1632 0.573E-01 0.355E-01 DAV: 3 -0.667658927748E+03 0.72325E-03 -0.28224E-03 1760 0.998E-02 0.225E-01 DAV: 4 -0.667658752820E+03 0.17493E-03 -0.26683E-03 1632 0.935E-02 0.731E-02 DAV: 5 -0.667658747898E+03 0.49218E-05 -0.41839E-04 1728 0.437E-02 248 F= -.67688685E+03 E0= -.67688685E+03 d E =-.125139E-01 curvature: -4.54 expect dE=-0.168E+00 dE for cont linesearch -0.264E-02 ZBRENT: increasing intervall opt : 1.0032 next Energy= -676.889473 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667615644266E+03 0.43109E-01 -0.22908E+01 1408 0.784E+00 0.135E+00 DAV: 2 -0.667666898643E+03 -0.51254E-01 -0.58666E-01 1632 0.117E+00 0.709E-01 DAV: 3 -0.667663670590E+03 0.32281E-02 -0.11624E-02 1760 0.202E-01 0.451E-01 DAV: 4 -0.667662836008E+03 0.83458E-03 -0.11465E-02 1600 0.191E-01 0.152E-01 DAV: 5 -0.667662795428E+03 0.40580E-04 -0.17637E-03 1664 0.902E-02 0.743E-02 DAV: 6 -0.667662824969E+03 -0.29541E-04 -0.40794E-04 1536 0.378E-02 249 F= -.67689067E+03 E0= -.67689067E+03 d E =-.163382E-01 curvature: -4.51 expect dE=-0.427E+00 dE for cont linesearch -0.830E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7865 next Energy= -676.891920 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667657908869E+03 0.48866E-02 -0.29677E+00 1408 0.282E+00 0.461E-01 DAV: 2 -0.667664017570E+03 -0.61087E-02 -0.68821E-02 1632 0.408E-01 0.249E-01 DAV: 3 -0.667663672363E+03 0.34521E-03 -0.12693E-03 1760 0.691E-02 0.159E-01 DAV: 4 -0.667663616403E+03 0.55960E-04 -0.13719E-03 1536 0.670E-02 0.499E-02 DAV: 5 -0.667663625863E+03 -0.94597E-05 -0.21552E-04 1600 0.307E-02 250 F= -.67689158E+03 E0= -.67689158E+03 d E =-.172434E-01 curvature: -6.77 expect dE=-0.448E+00 dE for cont linesearch -0.408E-04 trial: gam= 1.10629 g(F)= 0.662E-01 g(S)= 0.000E+00 ort = 0.208E-02 (trialstep = 0.180E+00) search vector abs. value= 0.949E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667668338910E+03 -0.47225E-02 -0.26941E+00 1408 0.271E+00 0.539E-01 DAV: 2 -0.667674115726E+03 -0.57768E-02 -0.64982E-02 1632 0.403E-01 0.251E-01 DAV: 3 -0.667673679070E+03 0.43666E-03 -0.13174E-03 1792 0.698E-02 0.151E-01 DAV: 4 -0.667673574580E+03 0.10449E-03 -0.10714E-03 1632 0.597E-02 0.412E-02 DAV: 5 -0.667673581740E+03 -0.71595E-05 -0.18148E-04 1536 0.264E-02 251 F= -.67690133E+03 E0= -.67690133E+03 d E =-.975494E-02 trial-energy change: -0.009755 1 .order -0.009739 -0.012308 -0.007169 step: 0.4301(harm= 0.4301) dis= 0.02354 next Energy= -676.906318 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667668852867E+03 0.47217E-02 -0.52367E+00 1408 0.378E+00 0.767E-01 DAV: 2 -0.667680414976E+03 -0.11562E-01 -0.13007E-01 1632 0.566E-01 0.348E-01 DAV: 3 -0.667679585608E+03 0.82937E-03 -0.26389E-03 1792 0.989E-02 0.208E-01 DAV: 4 -0.667679400812E+03 0.18480E-03 -0.20260E-03 1632 0.825E-02 0.584E-02 DAV: 5 -0.667679412542E+03 -0.11731E-04 -0.35355E-04 1632 0.373E-02 252 F= -.67690684E+03 E0= -.67690684E+03 d E =-.152629E-01 curvature: -2.98 expect dE=-0.117E+00 dE for cont linesearch -0.499E-04 trial: gam= 0.58996 g(F)= 0.391E-01 g(S)= 0.000E+00 ort = 0.399E-02 (trialstep = 0.230E+00) search vector abs. value= 0.374E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667684188259E+03 -0.47874E-02 -0.17652E+00 1408 0.219E+00 0.461E-01 DAV: 2 -0.667687974690E+03 -0.37864E-02 -0.42747E-02 1568 0.324E-01 0.230E-01 DAV: 3 -0.667687731062E+03 0.24363E-03 -0.92007E-04 1792 0.594E-02 0.135E-01 DAV: 4 -0.667687704750E+03 0.26313E-04 -0.66217E-04 1568 0.481E-02 253 F= -.67691463E+03 E0= -.67691463E+03 d E =-.778316E-02 trial-energy change: -0.007783 1 .order -0.007465 -0.009534 -0.005395 step: 0.5291(harm= 0.5291) dis= 0.01755 next Energy= -676.917823 (dE=-0.110E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667687950648E+03 -0.21959E-03 -0.30071E+00 1408 0.286E+00 0.605E-01 DAV: 2 -0.667694359525E+03 -0.64089E-02 -0.72848E-02 1632 0.424E-01 0.304E-01 DAV: 3 -0.667693919688E+03 0.43984E-03 -0.16120E-03 1760 0.785E-02 0.178E-01 DAV: 4 -0.667693855296E+03 0.64393E-04 -0.12088E-03 1600 0.657E-02 0.442E-02 DAV: 5 -0.667693860328E+03 -0.50319E-05 -0.21310E-04 1632 0.294E-02 254 F= -.67692009E+03 E0= -.67692009E+03 d E =-.132500E-01 curvature: -2.39 expect dE=-0.752E-01 dE for cont linesearch -0.659E-03 ZBRENT: increasing intervall opt : 1.1280 next Energy= -676.918209 (dE=-0.114E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667667621902E+03 0.26233E-01 -0.11982E+01 1408 0.570E+00 0.120E+00 DAV: 2 -0.667693716743E+03 -0.26095E-01 -0.29482E-01 1600 0.845E-01 0.601E-01 DAV: 3 -0.667691847340E+03 0.18694E-02 -0.65664E-03 1792 0.155E-01 0.354E-01 DAV: 4 -0.667691470436E+03 0.37690E-03 -0.46092E-03 1568 0.128E-01 0.868E-02 DAV: 5 -0.667691486180E+03 -0.15745E-04 -0.81054E-04 1664 0.569E-02 255 F= -.67691624E+03 E0= -.67691624E+03 d E =-.939801E-02 curvature: 6.81 expect dE= 0.104E+01 dE for cont linesearch 0.101E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7096 next Energy= -676.921010 (dE=-0.142E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667684302211E+03 0.71682E-02 -0.58713E+00 1408 0.398E+00 0.804E-01 DAV: 2 -0.667696283540E+03 -0.11981E-01 -0.13495E-01 1600 0.582E-01 0.419E-01 DAV: 3 -0.667695459634E+03 0.82391E-03 -0.27654E-03 1728 0.104E-01 0.254E-01 DAV: 4 -0.667695302565E+03 0.15707E-03 -0.23573E-03 1632 0.914E-02 0.586E-02 DAV: 5 -0.667695316665E+03 -0.14100E-04 -0.40804E-04 1728 0.395E-02 256 F= -.67692112E+03 E0= -.67692112E+03 d E =-.142760E-01 curvature: -0.62 expect dE=-0.333E-01 dE for cont linesearch -0.138E-05 trial: gam= 1.41894 g(F)= 0.540E-01 g(S)= 0.000E+00 ort = 0.914E-03 (trialstep = 0.150E+00) search vector abs. value= 0.810E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667700021486E+03 -0.47189E-02 -0.17141E+00 1408 0.210E+00 0.382E-01 DAV: 2 -0.667703586667E+03 -0.35652E-02 -0.40103E-02 1632 0.307E-01 0.190E-01 DAV: 3 -0.667703336770E+03 0.24990E-03 -0.76340E-04 1728 0.510E-02 0.114E-01 DAV: 4 -0.667703275980E+03 0.60790E-04 -0.65038E-04 1632 0.442E-02 257 F= -.67692864E+03 E0= -.67692864E+03 d E =-.751894E-02 trial-energy change: -0.007519 1 .order -0.007131 -0.008314 -0.005948 step: 0.5288(harm= 0.5288) dis= 0.02652 next Energy= -676.935728 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667694041001E+03 0.92958E-02 -0.10832E+01 1408 0.527E+00 0.100E+00 DAV: 2 -0.667717701162E+03 -0.23660E-01 -0.26696E-01 1600 0.784E-01 0.476E-01 DAV: 3 -0.667716108618E+03 0.15925E-02 -0.53183E-03 1728 0.132E-01 0.281E-01 DAV: 4 -0.667715758267E+03 0.35035E-03 -0.39723E-03 1632 0.109E-01 0.865E-02 DAV: 5 -0.667715763372E+03 -0.51042E-05 -0.67500E-04 1696 0.530E-02 258 F= -.67693993E+03 E0= -.67693993E+03 d E =-.188121E-01 curvature: -3.88 expect dE=-0.151E+00 dE for cont linesearch -0.163E-02 ZBRENT: increasing intervall opt : 1.2854 next Energy= -676.937989 (dE=-0.169E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667621878653E+03 0.93880E-01 -0.43160E+01 1408 0.105E+01 0.203E+00 DAV: 2 -0.667722464156E+03 -0.10059E+00 -0.11375E+00 1568 0.159E+00 0.969E-01 DAV: 3 -0.667715231110E+03 0.72330E-02 -0.25549E-02 1728 0.265E-01 0.569E-01 DAV: 4 -0.667713615322E+03 0.16158E-02 -0.15689E-02 1600 0.213E-01 0.182E-01 DAV: 5 -0.667713679847E+03 -0.64525E-04 -0.26507E-03 1696 0.104E-01 0.800E-02 DAV: 6 -0.667713732797E+03 -0.52950E-04 -0.31877E-04 1600 0.324E-02 259 F= -.67693506E+03 E0= -.67693506E+03 d E =-.139404E-01 curvature: 4.60 expect dE= 0.941E+00 dE for cont linesearch 0.622E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8000 next Energy= -676.942437 (dE=-0.213E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667685553520E+03 0.28126E-01 -0.17859E+01 1408 0.671E+00 0.122E+00 DAV: 2 -0.667722170492E+03 -0.36617E-01 -0.40482E-01 1600 0.983E-01 0.598E-01 DAV: 3 -0.667720001368E+03 0.21691E-02 -0.70181E-03 1760 0.161E-01 0.368E-01 DAV: 4 -0.667719474722E+03 0.52665E-03 -0.64019E-03 1600 0.143E-01 0.984E-02 DAV: 5 -0.667719509766E+03 -0.35044E-04 -0.10797E-03 1696 0.664E-02 0.558E-02 DAV: 6 -0.667719523867E+03 -0.14101E-04 -0.17543E-04 1440 0.243E-02 260 F= -.67694275E+03 E0= -.67694275E+03 d E =-.216294E-01 curvature: -1.86 expect dE=-0.136E+00 dE for cont linesearch -0.106E-04 trial: gam= 1.32007 g(F)= 0.731E-01 g(S)= 0.000E+00 ort = 0.215E-02 (trialstep = 0.152E+00) search vector abs. value= 0.149E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667722941933E+03 -0.34322E-02 -0.31898E+00 1408 0.283E+00 0.547E-01 DAV: 2 -0.667729718369E+03 -0.67764E-02 -0.76753E-02 1632 0.418E-01 0.281E-01 DAV: 3 -0.667729238076E+03 0.48029E-03 -0.14730E-03 1728 0.719E-02 0.173E-01 DAV: 4 -0.667729142767E+03 0.95309E-04 -0.13202E-03 1632 0.658E-02 0.448E-02 DAV: 5 -0.667729146836E+03 -0.40687E-05 -0.23084E-04 1600 0.300E-02 261 F= -.67695243E+03 E0= -.67695243E+03 d E =-.968665E-02 trial-energy change: -0.009687 1 .order -0.009709 -0.011577 -0.007840 step: 0.4720(harm= 0.4720) dis= 0.03260 next Energy= -676.960680 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667709260224E+03 0.19883E-01 -0.14046E+01 1408 0.596E+00 0.117E+00 DAV: 2 -0.667740597524E+03 -0.31337E-01 -0.35487E-01 1632 0.881E-01 0.592E-01 DAV: 3 -0.667738439578E+03 0.21579E-02 -0.71715E-03 1728 0.151E-01 0.362E-01 DAV: 4 -0.667737976032E+03 0.46355E-03 -0.53662E-03 1568 0.133E-01 0.966E-02 DAV: 5 -0.667738007822E+03 -0.31790E-04 -0.94060E-04 1696 0.610E-02 262 F= -.67696127E+03 E0= -.67696127E+03 d E =-.185175E-01 curvature: -4.63 expect dE=-0.239E+00 dE for cont linesearch -0.912E-04 trial: gam= 0.63551 g(F)= 0.515E-01 g(S)= 0.000E+00 ort = 0.542E-02 (trialstep = 0.216E+00) search vector abs. value= 0.660E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667743166178E+03 -0.51901E-02 -0.27524E+00 1408 0.262E+00 0.534E-01 DAV: 2 -0.667749096548E+03 -0.59304E-02 -0.68452E-02 1632 0.391E-01 0.276E-01 DAV: 3 -0.667748720225E+03 0.37632E-03 -0.14450E-03 1728 0.727E-02 0.163E-01 DAV: 4 -0.667748691185E+03 0.29041E-04 -0.12990E-03 1664 0.679E-02 0.492E-02 DAV: 5 -0.667748693264E+03 -0.20793E-05 -0.21833E-04 1600 0.316E-02 263 F= -.67697155E+03 E0= -.67697155E+03 d E =-.102876E-01 trial-energy change: -0.010288 1 .order -0.010365 -0.011891 -0.008838 step: 0.8427(harm= 0.8427) dis= 0.03670 next Energy= -676.984426 (dE=-0.232E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667716221469E+03 0.32470E-01 -0.23048E+01 1408 0.758E+00 0.153E+00 DAV: 2 -0.667768260072E+03 -0.52039E-01 -0.60174E-01 1600 0.114E+00 0.816E-01 DAV: 3 -0.667764425416E+03 0.38347E-02 -0.13693E-02 1728 0.212E-01 0.488E-01 DAV: 4 -0.667763708449E+03 0.71697E-03 -0.11754E-02 1600 0.200E-01 0.149E-01 DAV: 5 -0.667763647429E+03 0.61020E-04 -0.19392E-03 1728 0.936E-02 0.776E-02 DAV: 6 -0.667763670867E+03 -0.23439E-04 -0.41692E-04 1600 0.362E-02 264 F= -.67698507E+03 E0= -.67698507E+03 d E =-.238026E-01 curvature: -5.06 expect dE=-0.426E+00 dE for cont linesearch -0.714E-06 trial: gam= 1.68796 g(F)= 0.842E-01 g(S)= 0.000E+00 ort =-0.305E-03 (trialstep = 0.115E+00) search vector abs. value= 0.196E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667768810268E+03 -0.51628E-02 -0.23103E+00 1408 0.232E+00 0.450E-01 DAV: 2 -0.667773839422E+03 -0.50292E-02 -0.57704E-02 1632 0.347E-01 0.216E-01 DAV: 3 -0.667773538568E+03 0.30085E-03 -0.12138E-03 1728 0.635E-02 0.132E-01 DAV: 4 -0.667773502137E+03 0.36431E-04 -0.90239E-04 1600 0.534E-02 265 F= -.67699407E+03 E0= -.67699407E+03 d E =-.900428E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009004 1 .order -0.008498 -0.009610 -0.007386 step: 0.4593(harm= 0.4963) dis= 0.03536 next Energy= -677.005836 (dE=-0.208E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667749749623E+03 0.23789E-01 -0.20695E+01 1408 0.693E+00 0.136E+00 DAV: 2 -0.667796889777E+03 -0.47140E-01 -0.54613E-01 1600 0.105E+00 0.681E-01 DAV: 3 -0.667793434533E+03 0.34552E-02 -0.12507E-02 1728 0.200E-01 0.410E-01 DAV: 4 -0.667792785293E+03 0.64924E-03 -0.92005E-03 1600 0.165E-01 0.149E-01 DAV: 5 -0.667792760584E+03 0.24709E-04 -0.15173E-03 1856 0.857E-02 0.578E-02 DAV: 6 -0.667792806234E+03 -0.45650E-04 -0.21629E-04 1408 0.264E-02 266 F= -.67701059E+03 E0= -.67701059E+03 d E =-.255267E-01 curvature: -5.77 expect dE=-0.289E+00 dE for cont linesearch -0.174E-02 ZBRENT: increasing intervall opt : 1.1481 next Energy= -676.999786 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667595364299E+03 0.19740E+00 -0.82462E+01 1408 0.139E+01 0.278E+00 DAV: 2 -0.667807267295E+03 -0.21190E+00 -0.24506E+00 1600 0.214E+00 0.142E+00 DAV: 3 -0.667790629664E+03 0.16638E-01 -0.61777E-02 1856 0.408E-01 0.845E-01 DAV: 4 -0.667787085958E+03 0.35437E-02 -0.38128E-02 1632 0.330E-01 0.319E-01 DAV: 5 -0.667786995562E+03 0.90396E-04 -0.60270E-03 1824 0.170E-01 0.116E-01 DAV: 6 -0.667787141968E+03 -0.14641E-03 -0.89146E-04 1632 0.539E-02 0.663E-02 DAV: 7 -0.667787178976E+03 -0.37008E-04 -0.13051E-04 1312 0.247E-02 267 F= -.67699827E+03 E0= -.67699827E+03 d E =-.132027E-01 curvature: 35.89 expect dE= 0.111E+02 dE for cont linesearch 0.649E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6589 next Energy= -677.013023 (dE=-0.280E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667718023326E+03 0.69119E-01 -0.42046E+01 1408 0.100E+01 0.183E+00 DAV: 2 -0.667803950617E+03 -0.85927E-01 -0.96684E-01 1632 0.147E+00 0.910E-01 DAV: 3 -0.667798955549E+03 0.49951E-02 -0.17736E-02 1792 0.264E-01 0.564E-01 DAV: 4 -0.667797750703E+03 0.12048E-02 -0.16422E-02 1632 0.231E-01 0.183E-01 DAV: 5 -0.667797698895E+03 0.51808E-04 -0.29635E-03 1824 0.119E-01 0.790E-02 DAV: 6 -0.667797737840E+03 -0.38945E-04 -0.47340E-04 1696 0.382E-02 268 F= -.67701372E+03 E0= -.67701372E+03 d E =-.286534E-01 curvature: -1.34 expect dE=-0.116E+00 dE for cont linesearch -0.893E-05 trial: gam= 1.01545 g(F)= 0.867E-01 g(S)= 0.000E+00 ort = 0.361E-02 (trialstep = 0.207E+00) search vector abs. value= 0.212E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667799058826E+03 -0.13599E-02 -0.81648E+00 1408 0.437E+00 0.834E-01 DAV: 2 -0.667816747768E+03 -0.17689E-01 -0.20212E-01 1600 0.645E-01 0.446E-01 DAV: 3 -0.667815546097E+03 0.12017E-02 -0.39919E-03 1760 0.116E-01 0.275E-01 DAV: 4 -0.667815301924E+03 0.24417E-03 -0.38218E-03 1632 0.109E-01 0.815E-02 DAV: 5 -0.667815279230E+03 0.22694E-04 -0.65276E-04 1728 0.528E-02 269 F= -.67702897E+03 E0= -.67702897E+03 d E =-.152499E-01 trial-energy change: -0.015250 1 .order -0.015657 -0.018720 -0.012594 step: 0.6334(harm= 0.6334) dis= 0.05056 next Energy= -677.042325 (dE=-0.286E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667759037844E+03 0.56264E-01 -0.34494E+01 1408 0.901E+00 0.178E+00 DAV: 2 -0.667839792754E+03 -0.80755E-01 -0.92380E-01 1600 0.135E+00 0.931E-01 DAV: 3 -0.667834152063E+03 0.56407E-02 -0.19834E-02 1792 0.243E-01 0.565E-01 DAV: 4 -0.667833047141E+03 0.11049E-02 -0.15728E-02 1664 0.218E-01 0.175E-01 DAV: 5 -0.667832944246E+03 0.10289E-03 -0.26764E-03 1728 0.108E-01 0.766E-02 DAV: 6 -0.667832974564E+03 -0.30318E-04 -0.43049E-04 1664 0.367E-02 270 F= -.67704166E+03 E0= -.67704166E+03 d E =-.279420E-01 curvature: -7.43 expect dE=-0.692E+00 dE for cont linesearch -0.139E-05 trial: gam= 1.05314 g(F)= 0.931E-01 g(S)= 0.000E+00 ort =-0.629E-03 (trialstep = 0.254E+00) search vector abs. value= 0.244E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667827962679E+03 0.49816E-02 -0.14057E+01 1408 0.561E+00 0.105E+00 DAV: 2 -0.667859705946E+03 -0.31743E-01 -0.35675E-01 1536 0.820E-01 0.544E-01 DAV: 3 -0.667857767295E+03 0.19387E-02 -0.66038E-03 1792 0.140E-01 0.334E-01 DAV: 4 -0.667857363629E+03 0.40367E-03 -0.58302E-03 1664 0.130E-01 0.100E-01 DAV: 5 -0.667857368173E+03 -0.45441E-05 -0.95535E-04 1728 0.608E-02 271 F= -.67706261E+03 E0= -.67706261E+03 d E =-.209445E-01 trial-energy change: -0.020945 1 .order -0.020375 -0.023458 -0.017293 step: 0.5708(harm= 0.9657) dis= 0.04625 next Energy= -677.074516 (dE=-0.329E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667830404152E+03 0.26959E-01 -0.21877E+01 1408 0.703E+00 0.133E+00 DAV: 2 -0.667880882737E+03 -0.50479E-01 -0.56894E-01 1536 0.103E+00 0.686E-01 DAV: 3 -0.667877732576E+03 0.31502E-02 -0.10849E-02 1792 0.177E-01 0.421E-01 DAV: 4 -0.667877099794E+03 0.63278E-03 -0.96262E-03 1632 0.165E-01 0.129E-01 DAV: 5 -0.667877077579E+03 0.22215E-04 -0.15810E-03 1696 0.782E-02 0.580E-02 DAV: 6 -0.667877119742E+03 -0.42163E-04 -0.22291E-04 1472 0.265E-02 272 F= -.67707804E+03 E0= -.67707804E+03 d E =-.363802E-01 curvature: -8.83 expect dE=-0.771E+00 dE for cont linesearch -0.306E-02 ZBRENT: increasing intervall opt : 1.2048 next Energy= -677.071733 (dE=-0.301E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667667612288E+03 0.20947E+00 -0.87109E+01 1408 0.139E+01 0.274E+00 DAV: 2 -0.667900060413E+03 -0.23245E+00 -0.26232E+00 1536 0.210E+00 0.146E+00 DAV: 3 -0.667883626239E+03 0.16434E-01 -0.57608E-02 1792 0.375E-01 0.882E-01 DAV: 4 -0.667880179189E+03 0.34470E-02 -0.43895E-02 1632 0.337E-01 0.294E-01 DAV: 5 -0.667880034012E+03 0.14518E-03 -0.69437E-03 1664 0.162E-01 0.112E-01 DAV: 6 -0.667880161511E+03 -0.12750E-03 -0.87136E-04 1600 0.514E-02 0.666E-02 DAV: 7 -0.667880200893E+03 -0.39383E-04 -0.15911E-04 1472 0.265E-02 273 F= -.67707294E+03 E0= -.67707294E+03 d E =-.312785E-01 curvature: 18.22 expect dE= 0.692E+01 dE for cont linesearch 0.147E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8216 next Energy= -677.081692 (dE=-0.400E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667822684853E+03 0.57477E-01 -0.32213E+01 1408 0.859E+00 0.149E+00 DAV: 2 -0.667888678471E+03 -0.65994E-01 -0.72263E-01 1536 0.123E+00 0.794E-01 DAV: 3 -0.667885345117E+03 0.33334E-02 -0.11234E-02 1792 0.202E-01 0.506E-01 DAV: 4 -0.667884452343E+03 0.89277E-03 -0.12519E-02 1632 0.204E-01 0.131E-01 DAV: 5 -0.667884442232E+03 0.10110E-04 -0.22265E-03 1696 0.920E-02 0.770E-02 DAV: 6 -0.667884443150E+03 -0.91721E-06 -0.46489E-04 1664 0.387E-02 274 F= -.67708203E+03 E0= -.67708203E+03 d E =-.403658E-01 curvature: -4.51 expect dE=-0.759E+00 dE for cont linesearch -0.828E-05 trial: gam= 1.82385 g(F)= 0.168E+00 g(S)= 0.000E+00 ort =-0.212E-02 (trialstep = 0.108E+00) search vector abs. value= 0.829E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667885013467E+03 -0.57123E-03 -0.88723E+00 1408 0.438E+00 0.793E-01 DAV: 2 -0.667904562006E+03 -0.19549E-01 -0.21922E-01 1568 0.639E-01 0.415E-01 DAV: 3 -0.667903283945E+03 0.12781E-02 -0.38095E-03 1728 0.107E-01 0.259E-01 DAV: 4 -0.667902974772E+03 0.30917E-03 -0.41647E-03 1664 0.107E-01 0.805E-02 DAV: 5 -0.667902954009E+03 0.20763E-04 -0.69591E-04 1728 0.513E-02 275 F= -.67709882E+03 E0= -.67709882E+03 d E =-.167864E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.016786 1 .order -0.016670 -0.017791 -0.015549 step: 0.4332(harm= 0.8594) dis= 0.06567 next Energy= -677.152614 (dE=-0.706E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667747943967E+03 0.15503E+00 -0.79362E+01 1408 0.132E+01 0.252E+00 DAV: 2 -0.667958311591E+03 -0.21037E+00 -0.23691E+00 1536 0.197E+00 0.132E+00 DAV: 3 -0.667943614285E+03 0.14697E-01 -0.48443E-02 1760 0.340E-01 0.809E-01 DAV: 4 -0.667940354207E+03 0.32601E-02 -0.41433E-02 1664 0.318E-01 0.278E-01 DAV: 5 -0.667940120580E+03 0.23363E-03 -0.67925E-03 1664 0.159E-01 0.106E-01 DAV: 6 -0.667940230308E+03 -0.10973E-03 -0.82821E-04 1632 0.494E-02 0.620E-02 DAV: 7 -0.667940240171E+03 -0.98628E-05 -0.13485E-04 1408 0.244E-02 276 F= -.67713166E+03 E0= -.67713166E+03 d E =-.496292E-01 curvature: -14.70 expect dE=-0.142E+01 dE for cont linesearch -0.688E-02 ZBRENT: increasing intervall opt : 1.0830 next Energy= -677.119295 (dE=-0.373E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.666920858514E+03 0.10194E+01 -0.31230E+02 1408 0.264E+01 0.541E+00 DAV: 2 -0.668029964708E+03 -0.11091E+01 -0.12558E+01 1504 0.420E+00 0.300E+00 DAV: 3 -0.667943710050E+03 0.86255E-01 -0.30029E-01 1728 0.805E-01 0.181E+00 DAV: 4 -0.667927584671E+03 0.16125E-01 -0.24790E-01 1536 0.704E-01 0.690E-01 DAV: 5 -0.667925541556E+03 0.20431E-02 -0.33081E-02 1664 0.338E-01 0.247E-01 DAV: 6 -0.667926231559E+03 -0.69000E-03 -0.56176E-03 1568 0.118E-01 0.118E-01 DAV: 7 -0.667926235813E+03 -0.42535E-05 -0.67103E-04 1632 0.556E-02 277 F= -.67711217E+03 E0= -.67711217E+03 d E =-.301416E-01 curvature: 26.42 expect dE= 0.126E+02 dE for cont linesearch 0.464E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6544 next Energy= -677.138545 (dE=-0.565E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667661016666E+03 0.26521E+00 -0.14018E+02 1408 0.181E+01 0.300E+00 DAV: 2 -0.667971771634E+03 -0.31075E+00 -0.33395E+00 1536 0.260E+00 0.157E+00 DAV: 3 -0.667955609669E+03 0.16162E-01 -0.50768E-02 1792 0.425E-01 0.985E-01 DAV: 4 -0.667950048645E+03 0.55610E-02 -0.52420E-02 1664 0.419E-01 0.272E-01 DAV: 5 -0.667950143540E+03 -0.94895E-04 -0.99486E-03 1728 0.191E-01 0.147E-01 DAV: 6 -0.667950199379E+03 -0.55840E-04 -0.15789E-03 1696 0.702E-02 0.815E-02 DAV: 7 -0.667950181279E+03 0.18100E-04 -0.17662E-04 1376 0.314E-02 278 F= -.67713926E+03 E0= -.67713926E+03 d E =-.572297E-01 curvature: -3.92 expect dE=-0.626E+00 dE for cont linesearch -0.152E-04 trial: gam= 0.81855 g(F)= 0.160E+00 g(S)= 0.000E+00 ort = 0.568E-02 (trialstep = 0.218E+00) search vector abs. value= 0.572E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667927159827E+03 0.23040E-01 -0.24226E+01 1408 0.736E+00 0.145E+00 DAV: 2 -0.667983458419E+03 -0.56299E-01 -0.63278E-01 1536 0.110E+00 0.732E-01 DAV: 3 -0.667979863055E+03 0.35954E-02 -0.12361E-02 1760 0.194E-01 0.447E-01 DAV: 4 -0.667979157470E+03 0.70558E-03 -0.10849E-02 1600 0.178E-01 0.138E-01 DAV: 5 -0.667979095640E+03 0.61831E-04 -0.18005E-03 1664 0.845E-02 0.626E-02 DAV: 6 -0.667979108654E+03 -0.13015E-04 -0.32537E-04 1664 0.302E-02 279 F= -.67716702E+03 E0= -.67716702E+03 d E =-.277644E-01 trial-energy change: -0.027764 1 .order -0.027290 -0.035739 -0.018841 step: 0.4025(harm= 0.4601) dis= 0.04979 next Energy= -677.175324 (dE=-0.361E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667953303115E+03 0.25793E-01 -0.17583E+01 1408 0.630E+00 0.124E+00 DAV: 2 -0.667993711361E+03 -0.40408E-01 -0.45392E-01 1536 0.941E-01 0.616E-01 DAV: 3 -0.667991173613E+03 0.25377E-02 -0.87852E-03 1792 0.167E-01 0.375E-01 DAV: 4 -0.667990605357E+03 0.56826E-03 -0.77013E-03 1664 0.151E-01 0.116E-01 DAV: 5 -0.667990570370E+03 0.34987E-04 -0.12700E-03 1664 0.716E-02 0.545E-02 DAV: 6 -0.667990601128E+03 -0.30758E-04 -0.25864E-04 1536 0.272E-02 280 F= -.67717780E+03 E0= -.67717780E+03 d E =-.385449E-01 curvature: -7.56 expect dE=-0.725E+00 dE for cont linesearch -0.759E-03 ZBRENT: extrapolating opt : 0.4732 next Energy= -677.178653 (dE=-0.394E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667986696092E+03 0.38743E-02 -0.25880E+00 1472 0.245E+00 0.469E-01 DAV: 2 -0.667992313596E+03 -0.56175E-02 -0.62639E-02 1536 0.362E-01 0.229E-01 DAV: 3 -0.667991989913E+03 0.32368E-03 -0.11329E-03 1792 0.620E-02 0.139E-01 DAV: 4 -0.667991932425E+03 0.57488E-04 -0.10779E-03 1536 0.577E-02 0.418E-02 DAV: 5 -0.667991945985E+03 -0.13560E-04 -0.17605E-04 1568 0.267E-02 281 F= -.67717894E+03 E0= -.67717894E+03 d E =-.396770E-01 curvature: -8.44 expect dE=-0.105E+01 dE for cont linesearch -0.141E-04 trial: gam= 0.71129 g(F)= 0.125E+00 g(S)= 0.000E+00 ort = 0.309E-02 (trialstep = 0.269E+00) search vector abs. value= 0.302E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667980242830E+03 0.11690E-01 -0.19332E+01 1408 0.650E+00 0.123E+00 DAV: 2 -0.668024632158E+03 -0.44389E-01 -0.50196E-01 1536 0.975E-01 0.619E-01 DAV: 3 -0.668021927367E+03 0.27048E-02 -0.97267E-03 1760 0.180E-01 0.382E-01 DAV: 4 -0.668021366030E+03 0.56134E-03 -0.10282E-02 1632 0.170E-01 0.136E-01 DAV: 5 -0.668021249165E+03 0.11687E-03 -0.16069E-03 1760 0.839E-02 0.627E-02 DAV: 6 -0.668021279015E+03 -0.29851E-04 -0.42035E-04 1632 0.353E-02 282 F= -.67720653E+03 E0= -.67720653E+03 d E =-.275985E-01 trial-energy change: -0.027598 1 .order -0.027225 -0.034059 -0.020390 step: 0.6694(harm= 0.6694) dis= 0.05517 next Energy= -677.221369 (dE=-0.424E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.667944871803E+03 0.76377E-01 -0.42939E+01 1408 0.974E+00 0.185E+00 DAV: 2 -0.668050312931E+03 -0.10544E+00 -0.11828E+00 1536 0.147E+00 0.938E-01 DAV: 3 -0.668044069992E+03 0.62429E-02 -0.23792E-02 1728 0.272E-01 0.578E-01 DAV: 4 -0.668042686277E+03 0.13837E-02 -0.23676E-02 1568 0.255E-01 0.208E-01 DAV: 5 -0.668042389559E+03 0.29672E-03 -0.35653E-03 1664 0.126E-01 0.967E-02 DAV: 6 -0.668042437086E+03 -0.47527E-04 -0.10874E-03 1664 0.570E-02 0.453E-02 DAV: 7 -0.668042461996E+03 -0.24910E-04 -0.89009E-05 1472 0.217E-02 283 F= -.67722547E+03 E0= -.67722547E+03 d E =-.465387E-01 curvature: -7.98 expect dE=-0.781E+00 dE for cont linesearch -0.543E-03 trial: gam= 0.57689 g(F)= 0.978E-01 g(S)= 0.000E+00 ort = 0.143E-01 (trialstep = 0.349E+00) search vector abs. value= 0.112E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668040203793E+03 0.22333E-02 -0.13259E+01 1408 0.551E+00 0.129E+00 DAV: 2 -0.668070971534E+03 -0.30768E-01 -0.35159E-01 1536 0.842E-01 0.559E-01 DAV: 3 -0.668068551951E+03 0.24196E-02 -0.78396E-03 1792 0.168E-01 0.319E-01 DAV: 4 -0.668067993555E+03 0.55840E-03 -0.58610E-03 1696 0.134E-01 0.103E-01 DAV: 5 -0.668067973834E+03 0.19721E-04 -0.10037E-03 1728 0.656E-02 0.501E-02 DAV: 6 -0.668068001780E+03 -0.27946E-04 -0.21149E-04 1568 0.255E-02 284 F= -.67724829E+03 E0= -.67724829E+03 d E =-.228112E-01 trial-energy change: -0.022811 1 .order -0.023102 -0.037006 -0.009198 step: 0.4642(harm= 0.4642) dis= 0.02207 next Energy= -677.250098 (dE=-0.246E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668067283291E+03 0.69054E-03 -0.14559E+00 1408 0.183E+00 0.432E-01 DAV: 2 -0.668070541340E+03 -0.32580E-02 -0.37012E-02 1568 0.277E-01 0.182E-01 DAV: 3 -0.668070299485E+03 0.24185E-03 -0.77426E-04 1760 0.543E-02 0.105E-01 DAV: 4 -0.668070264746E+03 0.34739E-04 -0.59337E-04 1632 0.440E-02 285 F= -.67724966E+03 E0= -.67724966E+03 d E =-.241814E-01 curvature: -2.45 expect dE=-0.136E+00 dE for cont linesearch -0.696E-04 trial: gam= 0.68787 g(F)= 0.553E-01 g(S)= 0.000E+00 ort =-0.564E-02 (trialstep = 0.372E+00) search vector abs. value= 0.578E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668072603072E+03 -0.23036E-02 -0.67163E+00 1408 0.399E+00 0.774E-01 DAV: 2 -0.668087837832E+03 -0.15235E-01 -0.16971E-01 1536 0.596E-01 0.399E-01 DAV: 3 -0.668086966740E+03 0.87109E-03 -0.32470E-03 1792 0.109E-01 0.243E-01 DAV: 4 -0.668086790199E+03 0.17654E-03 -0.29010E-03 1600 0.960E-02 0.750E-02 DAV: 5 -0.668086785590E+03 0.46085E-05 -0.51688E-04 1664 0.482E-02 286 F= -.67726474E+03 E0= -.67726474E+03 d E =-.150791E-01 trial-energy change: -0.015079 1 .order -0.014680 -0.019119 -0.010241 step: 0.8009(harm= 0.8009) dis= 0.02551 next Energy= -677.270243 (dE=-0.206E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668074324344E+03 0.12466E-01 -0.89248E+00 1408 0.459E+00 0.896E-01 DAV: 2 -0.668094826445E+03 -0.20502E-01 -0.22771E-01 1536 0.686E-01 0.459E-01 DAV: 3 -0.668093681832E+03 0.11446E-02 -0.43105E-03 1792 0.126E-01 0.279E-01 DAV: 4 -0.668093451287E+03 0.23054E-03 -0.37849E-03 1536 0.109E-01 0.852E-02 DAV: 5 -0.668093441872E+03 0.94151E-05 -0.68159E-04 1728 0.550E-02 287 F= -.67726975E+03 E0= -.67726975E+03 d E =-.200969E-01 curvature: -4.50 expect dE=-0.347E+00 dE for cont linesearch -0.163E-03 trial: gam= 1.22125 g(F)= 0.770E-01 g(S)= 0.000E+00 ort =-0.457E-02 (trialstep = 0.285E+00) search vector abs. value= 0.927E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668094348023E+03 -0.89674E-03 -0.66414E+00 1408 0.401E+00 0.726E-01 DAV: 2 -0.668109637584E+03 -0.15290E-01 -0.16955E-01 1536 0.602E-01 0.360E-01 DAV: 3 -0.668108796400E+03 0.84118E-03 -0.30143E-03 1792 0.106E-01 0.222E-01 DAV: 4 -0.668108572596E+03 0.22380E-03 -0.27390E-03 1632 0.960E-02 0.675E-02 DAV: 5 -0.668108582145E+03 -0.95487E-05 -0.49497E-04 1696 0.454E-02 288 F= -.67728471E+03 E0= -.67728471E+03 d E =-.149565E-01 trial-energy change: -0.014957 1 .order -0.014757 -0.020364 -0.009149 step: 0.5177(harm= 0.5177) dis= 0.01757 next Energy= -677.288242 (dE=-0.185E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668103333581E+03 0.52390E-02 -0.44232E+00 1408 0.328E+00 0.594E-01 DAV: 2 -0.668113443020E+03 -0.10109E-01 -0.11202E-01 1536 0.489E-01 0.294E-01 DAV: 3 -0.668112876992E+03 0.56603E-03 -0.19434E-03 1792 0.862E-02 0.181E-01 DAV: 4 -0.668112716072E+03 0.16092E-03 -0.18099E-03 1600 0.794E-02 0.542E-02 DAV: 5 -0.668112725288E+03 -0.92166E-05 -0.33654E-04 1664 0.377E-02 289 F= -.67728870E+03 E0= -.67728870E+03 d E =-.189466E-01 curvature: -3.36 expect dE=-0.121E+00 dE for cont linesearch -0.933E-04 trial: gam= 0.28119 g(F)= 0.359E-01 g(S)= 0.000E+00 ort = 0.507E-02 (trialstep = 0.332E+00) search vector abs. value= 0.112E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668119456621E+03 -0.67405E-02 -0.12457E+00 1408 0.194E+00 0.503E-01 DAV: 2 -0.668122308998E+03 -0.28524E-02 -0.35329E-02 1664 0.315E-01 0.268E-01 DAV: 3 -0.668122054604E+03 0.25439E-03 -0.99624E-04 1792 0.654E-02 0.158E-01 DAV: 4 -0.668122003066E+03 0.51537E-04 -0.65324E-04 1664 0.494E-02 290 F= -.67729777E+03 E0= -.67729777E+03 d E =-.906899E-02 trial-energy change: -0.009069 1 .order -0.008810 -0.012394 -0.005226 step: 0.5733(harm= 0.5733) dis= 0.00924 next Energy= -677.299414 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668123097081E+03 -0.10425E-02 -0.66468E-01 1472 0.142E+00 0.371E-01 DAV: 2 -0.668124605411E+03 -0.15083E-02 -0.19125E-02 1664 0.233E-01 0.201E-01 DAV: 3 -0.668124455478E+03 0.14993E-03 -0.55897E-04 1728 0.500E-02 0.116E-01 DAV: 4 -0.668124422526E+03 0.32952E-04 -0.37985E-04 1664 0.384E-02 291 F= -.67730003E+03 E0= -.67730003E+03 d E =-.113299E-01 curvature: -0.86 expect dE=-0.326E-01 dE for cont linesearch -0.657E-05 trial: gam= 1.09113 g(F)= 0.379E-01 g(S)= 0.000E+00 ort = 0.925E-03 (trialstep = 0.246E+00) search vector abs. value= 0.173E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668130238784E+03 -0.57833E-02 -0.97763E-01 1408 0.176E+00 0.420E-01 DAV: 2 -0.668132546496E+03 -0.23077E-02 -0.26439E-02 1664 0.276E-01 0.155E-01 DAV: 3 -0.668132408266E+03 0.13823E-03 -0.65896E-04 1824 0.539E-02 0.905E-02 DAV: 4 -0.668132385954E+03 0.22312E-04 -0.48129E-04 1536 0.442E-02 292 F= -.67730837E+03 E0= -.67730837E+03 d E =-.834458E-02 trial-energy change: -0.008345 1 .order -0.007979 -0.009553 -0.006406 step: 0.7460(harm= 0.7460) dis= 0.01831 next Energy= -677.314530 (dE=-0.145E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668130780898E+03 0.16274E-02 -0.40513E+00 1408 0.359E+00 0.860E-01 DAV: 2 -0.668140316911E+03 -0.95360E-02 -0.10925E-01 1664 0.561E-01 0.318E-01 DAV: 3 -0.668139719294E+03 0.59762E-03 -0.27319E-03 1856 0.109E-01 0.185E-01 DAV: 4 -0.668139572477E+03 0.14682E-03 -0.19704E-03 1696 0.901E-02 0.690E-02 DAV: 5 -0.668139566303E+03 0.61744E-05 -0.32979E-04 1728 0.400E-02 293 F= -.67731631E+03 E0= -.67731631E+03 d E =-.162790E-01 curvature: -1.66 expect dE=-0.628E-01 dE for cont linesearch -0.173E-03 trial: gam= 0.90375 g(F)= 0.377E-01 g(S)= 0.000E+00 ort = 0.425E-02 (trialstep = 0.321E+00) search vector abs. value= 0.187E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668146254269E+03 -0.66818E-02 -0.19738E+00 1408 0.250E+00 0.555E-01 DAV: 2 -0.668150834263E+03 -0.45800E-02 -0.53784E-02 1664 0.397E-01 0.287E-01 DAV: 3 -0.668150553846E+03 0.28042E-03 -0.12982E-03 1824 0.734E-02 0.177E-01 DAV: 4 -0.668150465997E+03 0.87848E-04 -0.96571E-04 1632 0.627E-02 294 F= -.67732638E+03 E0= -.67732638E+03 d E =-.100753E-01 trial-energy change: -0.010075 1 .order -0.009719 -0.013324 -0.006114 step: 0.5924(harm= 0.5924) dis= 0.01667 next Energy= -677.328620 (dE=-0.123E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668151774623E+03 -0.12208E-02 -0.14259E+00 1408 0.213E+00 0.480E-01 DAV: 2 -0.668155033717E+03 -0.32591E-02 -0.39012E-02 1664 0.340E-01 0.254E-01 DAV: 3 -0.668154830804E+03 0.20291E-03 -0.99312E-04 1824 0.650E-02 0.154E-01 DAV: 4 -0.668154769565E+03 0.61239E-04 -0.73091E-04 1600 0.547E-02 295 F= -.67732997E+03 E0= -.67732997E+03 d E =-.136655E-01 curvature: -1.33 expect dE=-0.508E-01 dE for cont linesearch -0.646E-04 trial: gam= 1.07862 g(F)= 0.381E-01 g(S)= 0.000E+00 ort = 0.301E-02 (trialstep = 0.267E+00) search vector abs. value= 0.262E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668161245117E+03 -0.64143E-02 -0.20221E+00 1408 0.252E+00 0.537E-01 DAV: 2 -0.668165925234E+03 -0.46801E-02 -0.53254E-02 1664 0.393E-01 0.233E-01 DAV: 3 -0.668165670938E+03 0.25430E-03 -0.11536E-03 1856 0.702E-02 0.141E-01 DAV: 4 -0.668165605334E+03 0.65603E-04 -0.94140E-04 1696 0.621E-02 296 F= -.67733984E+03 E0= -.67733984E+03 d E =-.986102E-02 trial-energy change: -0.009861 1 .order -0.009027 -0.011063 -0.006991 step: 0.4233(harm= 0.7265) dis= 0.01467 next Energy= -677.342038 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668168481126E+03 -0.28102E-02 -0.69042E-01 1472 0.147E+00 0.323E-01 DAV: 2 -0.668170075297E+03 -0.15942E-02 -0.18433E-02 1664 0.231E-01 0.142E-01 DAV: 3 -0.668169984029E+03 0.91268E-04 -0.41646E-04 1856 0.435E-02 297 F= -.67734364E+03 E0= -.67734364E+03 d E =-.136646E-01 curvature: -1.30 expect dE=-0.298E-01 dE for cont linesearch -0.185E-02 ZBRENT: increasing intervall opt : 0.7351 next Energy= -677.347533 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668168850121E+03 0.12252E-02 -0.27166E+00 1408 0.293E+00 0.630E-01 DAV: 2 -0.668174894739E+03 -0.60446E-02 -0.69505E-02 1632 0.450E-01 0.277E-01 DAV: 3 -0.668174559482E+03 0.33526E-03 -0.16078E-03 1856 0.802E-02 0.166E-01 DAV: 4 -0.668174451310E+03 0.10817E-03 -0.11607E-03 1600 0.707E-02 0.520E-02 DAV: 5 -0.668174448427E+03 0.28832E-05 -0.20151E-04 1568 0.320E-02 298 F= -.67734694E+03 E0= -.67734694E+03 d E =-.169627E-01 curvature: -2.74 expect dE=-0.139E+00 dE for cont linesearch -0.604E-04 trial: gam= 1.34278 g(F)= 0.508E-01 g(S)= 0.000E+00 ort = 0.241E-02 (trialstep = 0.179E+00) search vector abs. value= 0.530E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668179765408E+03 -0.53141E-02 -0.17638E+00 1408 0.236E+00 0.448E-01 DAV: 2 -0.668183812995E+03 -0.40476E-02 -0.45408E-02 1600 0.360E-01 0.191E-01 DAV: 3 -0.668183609063E+03 0.20393E-03 -0.97960E-04 1792 0.633E-02 0.117E-01 DAV: 4 -0.668183550864E+03 0.58199E-04 -0.75220E-04 1632 0.559E-02 299 F= -.67735534E+03 E0= -.67735534E+03 d E =-.840250E-02 trial-energy change: -0.008402 1 .order -0.008035 -0.009648 -0.006421 step: 0.5339(harm= 0.5339) dis= 0.02629 next Energy= -677.361360 (dE=-0.144E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668179123402E+03 0.44857E-02 -0.69902E+00 1408 0.470E+00 0.891E-01 DAV: 2 -0.668195007402E+03 -0.15884E-01 -0.17957E-01 1600 0.718E-01 0.389E-01 DAV: 3 -0.668194159585E+03 0.84782E-03 -0.39952E-03 1792 0.128E-01 0.237E-01 DAV: 4 -0.668193868569E+03 0.29102E-03 -0.30034E-03 1600 0.113E-01 0.806E-02 DAV: 5 -0.668193872280E+03 -0.37107E-05 -0.51339E-04 1696 0.501E-02 300 F= -.67736423E+03 E0= -.67736423E+03 d E =-.172974E-01 curvature: -2.62 expect dE=-0.951E-01 dE for cont linesearch -0.594E-03 ZBRENT: extrapolating opt : 0.6897 next Energy= -677.365088 (dE=-0.182E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668192235407E+03 0.16332E-02 -0.13414E+00 1408 0.206E+00 0.398E-01 DAV: 2 -0.668195329165E+03 -0.30938E-02 -0.34904E-02 1600 0.315E-01 0.169E-01 DAV: 3 -0.668195175692E+03 0.15347E-03 -0.74024E-04 1760 0.561E-02 0.102E-01 DAV: 4 -0.668195139638E+03 0.36053E-04 -0.58503E-04 1600 0.501E-02 301 F= -.67736486E+03 E0= -.67736486E+03 d E =-.179244E-01 curvature: -3.77 expect dE=-0.229E+00 dE for cont linesearch -0.236E-03 trial: gam= 1.33160 g(F)= 0.608E-01 g(S)= 0.000E+00 ort =-0.577E-02 (trialstep = 0.151E+00) search vector abs. value= 0.985E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668198515074E+03 -0.33394E-02 -0.23849E+00 1408 0.273E+00 0.432E-01 DAV: 2 -0.668203814588E+03 -0.52995E-02 -0.59750E-02 1600 0.414E-01 0.246E-01 DAV: 3 -0.668203594916E+03 0.21967E-03 -0.12177E-03 1792 0.689E-02 0.162E-01 DAV: 4 -0.668203514558E+03 0.80357E-04 -0.10502E-03 1600 0.652E-02 0.519E-02 DAV: 5 -0.668203522054E+03 -0.74953E-05 -0.17663E-04 1504 0.300E-02 302 F= -.67737241E+03 E0= -.67737241E+03 d E =-.755361E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007554 1 .order -0.007174 -0.008020 -0.006328 step: 0.6043(harm= 0.7159) dis= 0.03973 next Energy= -677.383865 (dE=-0.190E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668167732145E+03 0.35782E-01 -0.21398E+01 1408 0.818E+00 0.129E+00 DAV: 2 -0.668216270875E+03 -0.48539E-01 -0.54119E-01 1568 0.124E+00 0.735E-01 DAV: 3 -0.668214134812E+03 0.21361E-02 -0.10777E-02 1792 0.203E-01 0.486E-01 DAV: 4 -0.668213080350E+03 0.10545E-02 -0.92239E-03 1600 0.191E-01 0.154E-01 DAV: 5 -0.668213109086E+03 -0.28736E-04 -0.16507E-03 1760 0.870E-02 0.794E-02 DAV: 6 -0.668213130432E+03 -0.21346E-04 -0.39693E-04 1536 0.376E-02 303 F= -.67737944E+03 E0= -.67737944E+03 d E =-.145760E-01 curvature: -6.38 expect dE=-0.338E+00 dE for cont linesearch -0.815E-03 ZBRENT: interpolating opt : 0.5086 next Energy= -677.379974 (dE=-0.151E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668211017382E+03 0.20917E-02 -0.94715E-01 1408 0.172E+00 0.257E-01 DAV: 2 -0.668213083795E+03 -0.20664E-02 -0.22705E-02 1600 0.257E-01 0.155E-01 DAV: 3 -0.668212995748E+03 0.88048E-04 -0.45131E-04 1792 0.418E-02 304 F= -.67737986E+03 E0= -.67737986E+03 d E =-.150004E-01 curvature: -4.20 expect dE=-0.176E+00 dE for cont linesearch -0.299E-04 trial: gam= 0.43012 g(F)= 0.419E-01 g(S)= 0.000E+00 ort = 0.265E-02 (trialstep = 0.223E+00) search vector abs. value= 0.226E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668218673809E+03 -0.55900E-02 -0.14072E+00 1408 0.212E+00 0.433E-01 DAV: 2 -0.668221863264E+03 -0.31895E-02 -0.36229E-02 1664 0.327E-01 0.182E-01 DAV: 3 -0.668221652845E+03 0.21042E-03 -0.79948E-04 1792 0.575E-02 0.107E-01 DAV: 4 -0.668221579568E+03 0.73277E-04 -0.53693E-04 1664 0.469E-02 305 F= -.67738740E+03 E0= -.67738740E+03 d E =-.754168E-02 trial-energy change: -0.007542 1 .order -0.007384 -0.009589 -0.005178 step: 0.4839(harm= 0.4839) dis= 0.01279 next Energy= -677.390285 (dE=-0.104E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668223148452E+03 -0.14956E-02 -0.19147E+00 1408 0.247E+00 0.514E-01 DAV: 2 -0.668227244459E+03 -0.40960E-02 -0.47864E-02 1664 0.377E-01 0.216E-01 DAV: 3 -0.668226961457E+03 0.28300E-03 -0.11024E-03 1792 0.673E-02 0.125E-01 DAV: 4 -0.668226864883E+03 0.96574E-04 -0.76207E-04 1696 0.571E-02 306 F= -.67739145E+03 E0= -.67739145E+03 d E =-.115910E-01 curvature: -1.27 expect dE=-0.389E-01 dE for cont linesearch -0.604E-04 trial: gam= 0.64678 g(F)= 0.306E-01 g(S)= 0.000E+00 ort = 0.328E-02 (trialstep = 0.275E+00) search vector abs. value= 0.130E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668233573523E+03 -0.66121E-02 -0.11765E+00 1408 0.197E+00 0.476E-01 DAV: 2 -0.668236051172E+03 -0.24776E-02 -0.30671E-02 1696 0.306E-01 0.218E-01 DAV: 3 -0.668235853046E+03 0.19813E-03 -0.92705E-04 1824 0.634E-02 0.117E-01 DAV: 4 -0.668235816874E+03 0.36173E-04 -0.55096E-04 1632 0.459E-02 307 F= -.67739875E+03 E0= -.67739875E+03 d E =-.729281E-02 trial-energy change: -0.007293 1 .order -0.006866 -0.008985 -0.004748 step: 0.4327(harm= 0.5828) dis= 0.00612 next Energy= -677.400190 (dE=-0.874E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668238348419E+03 -0.24954E-02 -0.38871E-01 1408 0.113E+00 0.281E-01 DAV: 2 -0.668239163417E+03 -0.81500E-03 -0.10235E-02 1696 0.177E-01 0.133E-01 DAV: 3 -0.668239092562E+03 0.70856E-04 -0.32288E-04 1824 0.382E-02 308 F= -.67740107E+03 E0= -.67740107E+03 d E =-.961371E-02 curvature: -0.88 expect dE=-0.105E-01 dE for cont linesearch -0.723E-03 ZBRENT: increasing intervall opt : 0.7485 next Energy= -677.402124 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668238900929E+03 0.26249E-03 -0.15377E+00 1408 0.225E+00 0.552E-01 DAV: 2 -0.668241942034E+03 -0.30411E-02 -0.38365E-02 1664 0.345E-01 0.260E-01 DAV: 3 -0.668241689758E+03 0.25228E-03 -0.12569E-03 1856 0.724E-02 0.139E-01 DAV: 4 -0.668241627280E+03 0.62478E-04 -0.69241E-04 1632 0.533E-02 309 F= -.67740169E+03 E0= -.67740169E+03 d E =-.102353E-01 curvature: -1.29 expect dE=-0.516E-01 dE for cont linesearch -0.652E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6096 next Energy= -677.402250 (dE=-0.108E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668240604234E+03 0.10855E-02 -0.29829E-01 1472 0.990E-01 0.224E-01 DAV: 2 -0.668241238925E+03 -0.63469E-03 -0.73296E-03 1600 0.150E-01 0.103E-01 DAV: 3 -0.668241198482E+03 0.40443E-04 -0.19765E-04 1536 0.283E-02 310 F= -.67740210E+03 E0= -.67740210E+03 d E =-.106485E-01 curvature: -1.11 expect dE=-0.269E-01 dE for cont linesearch -0.107E-04 trial: gam= 0.96537 g(F)= 0.242E-01 g(S)= 0.000E+00 ort = 0.112E-02 (trialstep = 0.301E+00) search vector abs. value= 0.147E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668245770580E+03 -0.45317E-02 -0.16096E+00 1408 0.226E+00 0.424E-01 DAV: 2 -0.668249132579E+03 -0.33620E-02 -0.38437E-02 1664 0.337E-01 0.164E-01 DAV: 3 -0.668248915909E+03 0.21667E-03 -0.87926E-04 1824 0.607E-02 0.911E-02 DAV: 4 -0.668248857987E+03 0.57922E-04 -0.56562E-04 1632 0.473E-02 311 F= -.67740805E+03 E0= -.67740805E+03 d E =-.594920E-02 trial-energy change: -0.005949 1 .order -0.005704 -0.007607 -0.003802 step: 0.6019(harm= 0.6019) dis= 0.00993 next Energy= -677.409706 (dE=-0.760E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668250260642E+03 -0.13447E-02 -0.16021E+00 1408 0.225E+00 0.436E-01 DAV: 2 -0.668253481542E+03 -0.32209E-02 -0.37963E-02 1664 0.336E-01 0.170E-01 DAV: 3 -0.668253271847E+03 0.20969E-03 -0.92549E-04 1856 0.626E-02 0.946E-02 DAV: 4 -0.668253222641E+03 0.49206E-04 -0.59090E-04 1632 0.487E-02 312 F= -.67741070E+03 E0= -.67741070E+03 d E =-.859998E-02 curvature: -1.75 expect dE=-0.471E-01 dE for cont linesearch -0.116E-04 trial: gam= 0.91013 g(F)= 0.269E-01 g(S)= 0.000E+00 ort = 0.987E-03 (trialstep = 0.353E+00) search vector abs. value= 0.151E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668258920957E+03 -0.56491E-02 -0.21754E+00 1408 0.259E+00 0.501E-01 DAV: 2 -0.668263384393E+03 -0.44634E-02 -0.50667E-02 1664 0.383E-01 0.249E-01 DAV: 3 -0.668263097541E+03 0.28685E-03 -0.11555E-03 1728 0.696E-02 0.147E-01 DAV: 4 -0.668263031377E+03 0.66165E-04 -0.85182E-04 1632 0.593E-02 313 F= -.67741896E+03 E0= -.67741896E+03 d E =-.826321E-02 trial-energy change: -0.008263 1 .order -0.007582 -0.009806 -0.005358 step: 0.5314(harm= 0.7782) dis= 0.00903 next Energy= -677.420406 (dE=-0.970E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668265375486E+03 -0.22779E-02 -0.55940E-01 1408 0.131E+00 0.265E-01 DAV: 2 -0.668266516626E+03 -0.11411E-02 -0.13273E-02 1664 0.196E-01 0.133E-01 DAV: 3 -0.668266447662E+03 0.68963E-04 -0.31555E-04 1792 0.369E-02 314 F= -.67742160E+03 E0= -.67742160E+03 d E =-.108958E-01 curvature: -1.40 expect dE=-0.274E-01 dE for cont linesearch -0.115E-02 ZBRENT: increasing intervall opt : 0.8881 next Energy= -677.424116 (dE=-0.134E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668266095821E+03 0.42080E-03 -0.22001E+00 1408 0.260E+00 0.515E-01 DAV: 2 -0.668270446727E+03 -0.43509E-02 -0.50032E-02 1664 0.382E-01 0.259E-01 DAV: 3 -0.668270158818E+03 0.28791E-03 -0.12377E-03 1824 0.707E-02 0.150E-01 DAV: 4 -0.668270084304E+03 0.74514E-04 -0.78388E-04 1632 0.577E-02 315 F= -.67742366E+03 E0= -.67742366E+03 d E =-.129595E-01 curvature: -3.07 expect dE=-0.158E+00 dE for cont linesearch -0.125E-03 trial: gam= 2.16613 g(F)= 0.517E-01 g(S)= 0.000E+00 ort =-0.247E-02 (trialstep = 0.927E-01) search vector abs. value= 0.747E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668274288310E+03 -0.41295E-02 -0.70304E-01 1408 0.146E+00 0.231E-01 DAV: 2 -0.668275680557E+03 -0.13922E-02 -0.15855E-02 1664 0.212E-01 0.106E-01 DAV: 3 -0.668275622576E+03 0.57980E-04 -0.34437E-04 1856 0.367E-02 316 F= -.67742814E+03 E0= -.67742814E+03 d E =-.448291E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004483 1 .order -0.004154 -0.004290 -0.004019 step: 0.3707(harm= 1.4644) dis= 0.01408 next Energy= -677.457558 (dE=-0.339E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668276129337E+03 -0.44878E-03 -0.62551E+00 1408 0.435E+00 0.675E-01 DAV: 2 -0.668288424584E+03 -0.12295E-01 -0.13799E-01 1664 0.625E-01 0.321E-01 DAV: 3 -0.668287815355E+03 0.60923E-03 -0.30296E-03 1824 0.106E-01 0.196E-01 DAV: 4 -0.668287607014E+03 0.20834E-03 -0.21298E-03 1664 0.955E-02 0.627E-02 DAV: 5 -0.668287623057E+03 -0.16043E-04 -0.38048E-04 1696 0.407E-02 317 F= -.67743694E+03 E0= -.67743694E+03 d E =-.132809E-01 curvature: -4.30 expect dE=-0.136E+00 dE for cont linesearch -0.246E-02 ZBRENT: increasing intervall opt : 0.9267 next Energy= -677.435824 (dE=-0.122E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668243959504E+03 0.43648E-01 -0.25127E+01 1408 0.871E+00 0.135E+00 DAV: 2 -0.668296162968E+03 -0.52203E-01 -0.57973E-01 1664 0.127E+00 0.641E-01 DAV: 3 -0.668293469299E+03 0.26937E-02 -0.12019E-02 1824 0.215E-01 0.393E-01 DAV: 4 -0.668292563088E+03 0.90621E-03 -0.96068E-03 1728 0.198E-01 0.131E-01 DAV: 5 -0.668292562034E+03 0.10546E-05 -0.16269E-03 1728 0.840E-02 0.782E-02 DAV: 6 -0.668292584218E+03 -0.22185E-04 -0.58750E-04 1600 0.423E-02 318 F= -.67743534E+03 E0= -.67743534E+03 d E =-.116773E-01 curvature: 1.95 expect dE= 0.205E+00 dE for cont linesearch 0.203E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6074 next Energy= -677.439389 (dE=-0.157E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668277584776E+03 0.14977E-01 -0.82920E+00 1408 0.501E+00 0.754E-01 DAV: 2 -0.668293987021E+03 -0.16402E-01 -0.17965E-01 1632 0.717E-01 0.365E-01 DAV: 3 -0.668293245862E+03 0.74116E-03 -0.36752E-03 1792 0.117E-01 0.222E-01 DAV: 4 -0.668293014747E+03 0.23111E-03 -0.26913E-03 1632 0.107E-01 0.667E-02 DAV: 5 -0.668293039088E+03 -0.24341E-04 -0.49710E-04 1728 0.461E-02 319 F= -.67743959E+03 E0= -.67743959E+03 d E =-.159282E-01 curvature: -2.35 expect dE=-0.111E+00 dE for cont linesearch -0.461E-05 trial: gam= 0.70448 g(F)= 0.473E-01 g(S)= 0.000E+00 ort = 0.121E-02 (trialstep = 0.196E+00) search vector abs. value= 0.420E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668300315464E+03 -0.73007E-02 -0.17999E+00 1408 0.238E+00 0.450E-01 DAV: 2 -0.668303948565E+03 -0.36331E-02 -0.40972E-02 1664 0.350E-01 0.223E-01 DAV: 3 -0.668303715582E+03 0.23298E-03 -0.93505E-04 1792 0.607E-02 0.129E-01 DAV: 4 -0.668303653397E+03 0.62185E-04 -0.57916E-04 1632 0.492E-02 320 F= -.67744715E+03 E0= -.67744715E+03 d E =-.755629E-02 trial-energy change: -0.007556 1 .order -0.007206 -0.009424 -0.004989 step: 0.4156(harm= 0.4156) dis= 0.01140 next Energy= -677.449601 (dE=-0.100E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668306857918E+03 -0.31423E-02 -0.22827E+00 1408 0.268E+00 0.522E-01 DAV: 2 -0.668311518442E+03 -0.46605E-02 -0.53175E-02 1664 0.397E-01 0.254E-01 DAV: 3 -0.668311256506E+03 0.26194E-03 -0.12156E-03 1824 0.697E-02 0.146E-01 DAV: 4 -0.668311198762E+03 0.57744E-04 -0.77388E-04 1632 0.570E-02 321 F= -.67745124E+03 E0= -.67745124E+03 d E =-.116493E-01 curvature: -1.81 expect dE=-0.394E-01 dE for cont linesearch -0.419E-04 trial: gam= 0.31233 g(F)= 0.218E-01 g(S)= 0.000E+00 ort = 0.312E-02 (trialstep = 0.240E+00) search vector abs. value= 0.647E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668316503576E+03 -0.52471E-02 -0.40332E-01 1472 0.118E+00 0.329E-01 DAV: 2 -0.668317379258E+03 -0.87568E-03 -0.11048E-02 1792 0.185E-01 0.171E-01 DAV: 3 -0.668317294118E+03 0.85140E-04 -0.35620E-04 1728 0.402E-02 322 F= -.67745598E+03 E0= -.67745598E+03 d E =-.474236E-02 trial-energy change: -0.004742 1 .order -0.004572 -0.005452 -0.003693 step: 0.7429(harm= 0.7429) dis= 0.00811 next Energy= -677.459689 (dE=-0.845E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668320209322E+03 -0.28301E-02 -0.17551E+00 1408 0.245E+00 0.691E-01 DAV: 2 -0.668323771654E+03 -0.35623E-02 -0.45894E-02 1792 0.379E-01 0.359E-01 DAV: 3 -0.668323358314E+03 0.41334E-03 -0.15125E-03 1792 0.817E-02 0.176E-01 DAV: 4 -0.668323302380E+03 0.55934E-04 -0.79195E-04 1728 0.552E-02 323 F= -.67745915E+03 E0= -.67745915E+03 d E =-.790987E-02 curvature: -1.06 expect dE=-0.348E-01 dE for cont linesearch -0.297E-03 ZBRENT: interpolating opt : 0.6338 next Energy= -677.459381 (dE=-0.814E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668322659894E+03 0.69842E-03 -0.82213E-02 1600 0.532E-01 0.138E-01 DAV: 2 -0.668322819493E+03 -0.15960E-03 -0.20356E-03 1696 0.809E-02 0.707E-02 DAV: 3 -0.668322800881E+03 0.18612E-04 -0.57961E-05 1120 0.166E-02 324 F= -.67745926E+03 E0= -.67745926E+03 d E =-.802388E-02 curvature: -0.83 expect dE=-0.195E-01 dE for cont linesearch -0.104E-04 trial: gam= 1.21437 g(F)= 0.236E-01 g(S)= 0.000E+00 ort = 0.903E-03 (trialstep = 0.170E+00) search vector abs. value= 0.121E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668326692550E+03 -0.38731E-02 -0.35777E-01 1472 0.110E+00 0.259E-01 DAV: 2 -0.668327438624E+03 -0.74607E-03 -0.88175E-03 1760 0.163E-01 0.886E-02 DAV: 3 -0.668327367148E+03 0.71475E-04 -0.21612E-04 1568 0.307E-02 325 F= -.67746280E+03 E0= -.67746280E+03 d E =-.353997E-02 trial-energy change: -0.003540 1 .order -0.003584 -0.004197 -0.002971 step: 0.5817(harm= 0.5817) dis= 0.00935 next Energy= -677.466444 (dE=-0.718E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668329923459E+03 -0.24848E-02 -0.20681E+00 1408 0.265E+00 0.639E-01 DAV: 2 -0.668333957555E+03 -0.40341E-02 -0.49175E-02 1792 0.386E-01 0.219E-01 DAV: 3 -0.668333580416E+03 0.37714E-03 -0.13470E-03 1824 0.737E-02 0.117E-01 DAV: 4 -0.668333504891E+03 0.75525E-04 -0.93126E-04 1632 0.574E-02 326 F= -.67746645E+03 E0= -.67746645E+03 d E =-.718501E-02 curvature: -1.43 expect dE=-0.250E-01 dE for cont linesearch -0.251E-04 trial: gam= 0.69074 g(F)= 0.175E-01 g(S)= 0.000E+00 ort =-0.146E-02 (trialstep = 0.252E+00) search vector abs. value= 0.733E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668336960585E+03 -0.33802E-02 -0.44516E-01 1472 0.124E+00 0.296E-01 DAV: 2 -0.668337894341E+03 -0.93376E-03 -0.11532E-02 1696 0.193E-01 0.166E-01 DAV: 3 -0.668337812878E+03 0.81463E-04 -0.36186E-04 1760 0.413E-02 327 F= -.67746989E+03 E0= -.67746989E+03 d E =-.344573E-02 trial-energy change: -0.003446 1 .order -0.003262 -0.004174 -0.002350 step: 0.5775(harm= 0.5775) dis= 0.00739 next Energy= -677.471224 (dE=-0.478E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668339025440E+03 -0.11311E-02 -0.72797E-01 1408 0.158E+00 0.392E-01 DAV: 2 -0.668340441701E+03 -0.14163E-02 -0.17814E-02 1728 0.241E-01 0.222E-01 DAV: 3 -0.668340319227E+03 0.12247E-03 -0.58332E-04 1760 0.511E-02 0.119E-01 DAV: 4 -0.668340307108E+03 0.12119E-04 -0.30574E-04 1600 0.363E-02 328 F= -.67747127E+03 E0= -.67747127E+03 d E =-.482323E-02 curvature: -1.28 expect dE=-0.192E-01 dE for cont linesearch -0.536E-04 trial: gam= 0.91190 g(F)= 0.150E-01 g(S)= 0.000E+00 ort =-0.175E-02 (trialstep = 0.317E+00) search vector abs. value= 0.728E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668343150901E+03 -0.28317E-02 -0.78667E-01 1408 0.159E+00 0.318E-01 DAV: 2 -0.668344799428E+03 -0.16485E-02 -0.18522E-02 1600 0.236E-01 0.163E-01 DAV: 3 -0.668344697311E+03 0.10212E-03 -0.41211E-04 1760 0.432E-02 0.946E-02 DAV: 4 -0.668344684127E+03 0.13184E-04 -0.31445E-04 1504 0.371E-02 329 F= -.67747490E+03 E0= -.67747490E+03 d E =-.362948E-02 trial-energy change: -0.003629 1 .order -0.003286 -0.004241 -0.002331 step: 0.7048(harm= 0.7048) dis= 0.00873 next Energy= -677.475979 (dE=-0.471E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668345157722E+03 -0.46041E-03 -0.11735E+00 1408 0.194E+00 0.390E-01 DAV: 2 -0.668347609578E+03 -0.24519E-02 -0.27701E-02 1664 0.289E-01 0.199E-01 DAV: 3 -0.668347453253E+03 0.15633E-03 -0.62532E-04 1856 0.529E-02 0.115E-01 DAV: 4 -0.668347426214E+03 0.27039E-04 -0.46365E-04 1536 0.453E-02 330 F= -.67747672E+03 E0= -.67747672E+03 d E =-.544872E-02 curvature: -1.92 expect dE=-0.331E-01 dE for cont linesearch -0.110E-07 trial: gam= 0.93116 g(F)= 0.172E-01 g(S)= 0.000E+00 ort =-0.204E-04 (trialstep = 0.358E+00) search vector abs. value= 0.803E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668351716049E+03 -0.42628E-02 -0.12688E+00 1408 0.203E+00 0.480E-01 DAV: 2 -0.668354344036E+03 -0.26280E-02 -0.30231E-02 1632 0.304E-01 0.205E-01 DAV: 3 -0.668354152128E+03 0.19191E-03 -0.76770E-04 1856 0.590E-02 0.106E-01 DAV: 4 -0.668354127813E+03 0.24315E-04 -0.43374E-04 1600 0.437E-02 331 F= -.67748157E+03 E0= -.67748157E+03 d E =-.485020E-02 trial-energy change: -0.004850 1 .order -0.004278 -0.006162 -0.002394 step: 0.4622(harm= 0.5852) dis= 0.00568 next Energy= -677.481933 (dE=-0.521E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668355170989E+03 -0.10189E-02 -0.10927E-01 1536 0.596E-01 0.148E-01 DAV: 2 -0.668355397699E+03 -0.22671E-03 -0.26723E-03 1728 0.902E-02 0.676E-02 DAV: 3 -0.668355383017E+03 0.14682E-04 -0.60606E-05 1216 0.184E-02 332 F= -.67748228E+03 E0= -.67748228E+03 d E =-.556351E-02 curvature: -0.97 expect dE=-0.748E-02 dE for cont linesearch -0.351E-03 ZBRENT: increasing intervall opt : 0.6711 next Energy= -677.483142 (dE=-0.642E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668356195477E+03 -0.79778E-03 -0.42637E-01 1408 0.118E+00 0.281E-01 DAV: 2 -0.668357049764E+03 -0.85429E-03 -0.99077E-03 1664 0.174E-01 0.125E-01 DAV: 3 -0.668356987005E+03 0.62758E-04 -0.26144E-04 1760 0.340E-02 333 F= -.67748280E+03 E0= -.67748280E+03 d E =-.608151E-02 curvature: -2.36 expect dE=-0.392E-01 dE for cont linesearch -0.224E-04 trial: gam= 1.19617 g(F)= 0.166E-01 g(S)= 0.000E+00 ort =-0.872E-03 (trialstep = 0.261E+00) search vector abs. value= 0.129E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668360162548E+03 -0.31128E-02 -0.10329E+00 1408 0.177E+00 0.332E-01 DAV: 2 -0.668362193580E+03 -0.20310E-02 -0.23395E-02 1664 0.259E-01 0.182E-01 DAV: 3 -0.668362085100E+03 0.10848E-03 -0.55462E-04 1856 0.480E-02 0.104E-01 DAV: 4 -0.668362071016E+03 0.14084E-04 -0.39094E-04 1536 0.396E-02 334 F= -.67748621E+03 E0= -.67748621E+03 d E =-.341182E-02 trial-energy change: -0.003412 1 .order -0.003094 -0.004053 -0.002134 step: 0.5513(harm= 0.5513) dis= 0.00891 next Energy= -677.487082 (dE=-0.428E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668363311915E+03 -0.12268E-02 -0.12927E+00 1408 0.198E+00 0.372E-01 DAV: 2 -0.668365956154E+03 -0.26442E-02 -0.30509E-02 1664 0.295E-01 0.205E-01 DAV: 3 -0.668365804772E+03 0.15138E-03 -0.69881E-04 1856 0.550E-02 0.118E-01 DAV: 4 -0.668365782741E+03 0.22031E-04 -0.55257E-04 1536 0.465E-02 335 F= -.67748806E+03 E0= -.67748806E+03 d E =-.525710E-02 curvature: -2.30 expect dE=-0.356E-01 dE for cont linesearch -0.196E-05 trial: gam= 0.63807 g(F)= 0.155E-01 g(S)= 0.000E+00 ort = 0.333E-03 (trialstep = 0.319E+00) search vector abs. value= 0.686E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668368501686E+03 -0.26969E-02 -0.83500E-01 1408 0.162E+00 0.405E-01 DAV: 2 -0.668370264009E+03 -0.17623E-02 -0.21806E-02 1696 0.251E-01 0.192E-01 DAV: 3 -0.668370098158E+03 0.16585E-03 -0.63413E-04 1760 0.540E-02 0.103E-01 DAV: 4 -0.668370085031E+03 0.13127E-04 -0.41641E-04 1600 0.383E-02 336 F= -.67749199E+03 E0= -.67749199E+03 d E =-.393705E-02 trial-energy change: -0.003937 1 .order -0.003632 -0.005010 -0.002253 step: 0.5798(harm= 0.5798) dis= 0.00738 next Energy= -677.492610 (dE=-0.455E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668370486379E+03 -0.38822E-03 -0.55878E-01 1408 0.132E+00 0.341E-01 DAV: 2 -0.668371683954E+03 -0.11976E-02 -0.14671E-02 1728 0.205E-01 0.163E-01 DAV: 3 -0.668371562898E+03 0.12106E-03 -0.43159E-04 1664 0.452E-02 0.859E-02 DAV: 4 -0.668371553682E+03 0.92156E-05 -0.27970E-04 1600 0.318E-02 337 F= -.67749316E+03 E0= -.67749316E+03 d E =-.510476E-02 curvature: -1.27 expect dE=-0.187E-01 dE for cont linesearch -0.170E-06 trial: gam= 1.06745 g(F)= 0.147E-01 g(S)= 0.000E+00 ort =-0.961E-04 (trialstep = 0.275E+00) search vector abs. value= 0.927E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668373680048E+03 -0.21172E-02 -0.89636E-01 1408 0.167E+00 0.376E-01 DAV: 2 -0.668375550962E+03 -0.18709E-02 -0.22724E-02 1760 0.253E-01 0.176E-01 DAV: 3 -0.668375380137E+03 0.17083E-03 -0.59773E-04 1824 0.518E-02 0.103E-01 DAV: 4 -0.668375364968E+03 0.15168E-04 -0.54824E-04 1728 0.434E-02 338 F= -.67749643E+03 E0= -.67749643E+03 d E =-.326318E-02 trial-energy change: -0.003263 1 .order -0.002801 -0.004020 -0.001582 step: 0.3478(harm= 0.4530) dis= 0.00536 next Energy= -677.496645 (dE=-0.348E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668375847167E+03 -0.46703E-03 -0.64628E-02 1536 0.448E-01 0.108E-01 DAV: 2 -0.668375989528E+03 -0.14236E-03 -0.18133E-03 1792 0.711E-02 0.542E-02 DAV: 3 -0.668375974811E+03 0.14718E-04 -0.52355E-05 1152 0.166E-02 339 F= -.67749689E+03 E0= -.67749689E+03 d E =-.372725E-02 curvature: -0.93 expect dE=-0.486E-02 dE for cont linesearch -0.336E-03 ZBRENT: increasing intervall opt : 0.4940 next Energy= -677.497736 (dE=-0.457E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668376363102E+03 -0.37357E-03 -0.25034E-01 1408 0.884E-01 0.203E-01 DAV: 2 -0.668376839302E+03 -0.47620E-03 -0.61044E-03 1728 0.133E-01 0.945E-02 DAV: 3 -0.668376801604E+03 0.37698E-04 -0.16628E-04 1504 0.268E-02 340 F= -.67749743E+03 E0= -.67749743E+03 d E =-.426265E-02 curvature: -2.35 expect dE=-0.163E-01 dE for cont linesearch -0.680E-04 ZBRENT: extrapolating opt : 0.5518 next Energy= -677.497472 (dE=-0.431E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668376897470E+03 -0.58168E-04 -0.37891E-02 1536 0.344E-01 0.866E-02 DAV: 2 -0.668376953222E+03 -0.55752E-04 -0.84693E-04 1760 0.511E-02 341 F= -.67749746E+03 E0= -.67749746E+03 d E =-.429906E-02 curvature: -1.64 expect dE=-0.144E-01 dE for cont linesearch -0.446E-06 trial: gam= 0.64864 g(F)= 0.879E-02 g(S)= 0.000E+00 ort =-0.159E-03 (trialstep = 0.330E+00) search vector abs. value= 0.476E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668379065713E+03 -0.21682E-02 -0.72127E-01 1408 0.147E+00 0.260E-01 DAV: 2 -0.668380514656E+03 -0.14489E-02 -0.16846E-02 1728 0.216E-01 0.133E-01 DAV: 3 -0.668380409714E+03 0.10494E-03 -0.33977E-04 1664 0.380E-02 0.804E-02 DAV: 4 -0.668380391405E+03 0.18310E-04 -0.36171E-04 1504 0.371E-02 342 F= -.67749985E+03 E0= -.67749985E+03 d E =-.238913E-02 trial-energy change: -0.002389 1 .order -0.002186 -0.002867 -0.001504 step: 0.6944(harm= 0.6944) dis= 0.00835 next Energy= -677.500477 (dE=-0.302E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668381241714E+03 -0.83200E-03 -0.88432E-01 1408 0.163E+00 0.299E-01 DAV: 2 -0.668383050970E+03 -0.18093E-02 -0.21410E-02 1728 0.243E-01 0.155E-01 DAV: 3 -0.668382927049E+03 0.12392E-03 -0.45615E-04 1760 0.443E-02 0.925E-02 DAV: 4 -0.668382904789E+03 0.22260E-04 -0.46100E-04 1600 0.419E-02 343 F= -.67750121E+03 E0= -.67750121E+03 d E =-.374650E-02 curvature: -1.90 expect dE=-0.208E-01 dE for cont linesearch -0.178E-04 trial: gam= 0.99885 g(F)= 0.109E-01 g(S)= 0.000E+00 ort = 0.667E-03 (trialstep = 0.321E+00) search vector abs. value= 0.597E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668385377103E+03 -0.24501E-02 -0.77697E-01 1408 0.155E+00 0.374E-01 DAV: 2 -0.668387108941E+03 -0.17318E-02 -0.19947E-02 1664 0.240E-01 0.179E-01 DAV: 3 -0.668386981577E+03 0.12736E-03 -0.45683E-04 1856 0.461E-02 0.981E-02 DAV: 4 -0.668386964607E+03 0.16970E-04 -0.32278E-04 1632 0.359E-02 344 F= -.67750416E+03 E0= -.67750416E+03 d E =-.295418E-02 trial-energy change: -0.002954 1 .order -0.002616 -0.003721 -0.001512 step: 0.5408(harm= 0.5408) dis= 0.00681 next Energy= -677.504342 (dE=-0.313E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668387666940E+03 -0.68536E-03 -0.36560E-01 1408 0.106E+00 0.261E-01 DAV: 2 -0.668388484074E+03 -0.81713E-03 -0.94264E-03 1664 0.165E-01 0.128E-01 DAV: 3 -0.668388421906E+03 0.62168E-04 -0.21861E-04 1760 0.321E-02 345 F= -.67750486E+03 E0= -.67750486E+03 d E =-.365557E-02 curvature: -1.39 expect dE=-0.131E-01 dE for cont linesearch -0.417E-05 trial: gam= 1.01176 g(F)= 0.938E-02 g(S)= 0.000E+00 ort = 0.423E-03 (trialstep = 0.305E+00) search vector abs. value= 0.714E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668390642332E+03 -0.21583E-02 -0.79676E-01 1408 0.152E+00 0.261E-01 DAV: 2 -0.668392223248E+03 -0.15809E-02 -0.17821E-02 1600 0.220E-01 0.108E-01 DAV: 3 -0.668392144891E+03 0.78357E-04 -0.37862E-04 1824 0.390E-02 346 F= -.67750755E+03 E0= -.67750755E+03 d E =-.268830E-02 trial-energy change: -0.002688 1 .order -0.002538 -0.002996 -0.002080 step: 0.9988(harm= 0.9988) dis= 0.01327 next Energy= -677.509763 (dE=-0.490E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668388856005E+03 0.33672E-02 -0.41139E+00 1408 0.345E+00 0.593E-01 DAV: 2 -0.668397140959E+03 -0.82850E-02 -0.92942E-02 1632 0.500E-01 0.251E-01 DAV: 3 -0.668396677316E+03 0.46364E-03 -0.19698E-03 1824 0.900E-02 0.148E-01 DAV: 4 -0.668396553343E+03 0.12397E-03 -0.14192E-03 1696 0.760E-02 0.518E-02 DAV: 5 -0.668396553558E+03 -0.21559E-06 -0.24811E-04 1632 0.341E-02 347 F= -.67750961E+03 E0= -.67750961E+03 d E =-.474182E-02 curvature: -3.63 expect dE=-0.718E-01 dE for cont linesearch -0.442E-04 trial: gam= 2.19899 g(F)= 0.198E-01 g(S)= 0.000E+00 ort =-0.932E-03 (trialstep = 0.878E-01) search vector abs. value= 0.361E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668397639891E+03 -0.10865E-02 -0.34883E-01 1408 0.101E+00 0.161E-01 DAV: 2 -0.668398377129E+03 -0.73724E-03 -0.81720E-03 1632 0.147E-01 0.763E-02 DAV: 3 -0.668398344142E+03 0.32987E-04 -0.14677E-04 1760 0.252E-02 348 F= -.67751101E+03 E0= -.67751101E+03 d E =-.140244E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001402 1 .order -0.001398 -0.001556 -0.001240 step: 0.3514(harm= 0.4322) dis= 0.01011 next Energy= -677.513433 (dE=-0.383E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668395929349E+03 0.24478E-02 -0.31276E+00 1408 0.301E+00 0.470E-01 DAV: 2 -0.668402274913E+03 -0.63456E-02 -0.71183E-02 1632 0.436E-01 0.231E-01 DAV: 3 -0.668401960591E+03 0.31432E-03 -0.13925E-03 1792 0.730E-02 0.144E-01 DAV: 4 -0.668401873363E+03 0.87228E-04 -0.13293E-03 1632 0.745E-02 0.465E-02 DAV: 5 -0.668401873244E+03 0.11933E-06 -0.24731E-04 1632 0.311E-02 349 F= -.67751337E+03 E0= -.67751337E+03 d E =-.376539E-02 curvature: -4.16 expect dE=-0.517E-01 dE for cont linesearch -0.153E-03 ZBRENT: extrapolating opt : 0.4432 next Energy= -677.513538 (dE=-0.393E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668401646579E+03 0.22678E-03 -0.38257E-01 1408 0.105E+00 0.170E-01 DAV: 2 -0.668402465415E+03 -0.81884E-03 -0.91279E-03 1664 0.156E-01 0.800E-02 DAV: 3 -0.668402428937E+03 0.36478E-04 -0.16527E-04 1792 0.268E-02 350 F= -.67751352E+03 E0= -.67751352E+03 d E =-.391392E-02 curvature: -4.54 expect dE=-0.628E-01 dE for cont linesearch -0.110E-05 trial: gam= 0.28075 g(F)= 0.138E-01 g(S)= 0.000E+00 ort =-0.295E-03 (trialstep = 0.159E+00) search vector abs. value= 0.421E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668404136696E+03 -0.16713E-02 -0.12372E-01 1536 0.632E-01 0.162E-01 DAV: 2 -0.668404371607E+03 -0.23491E-03 -0.33134E-03 1760 0.102E-01 0.724E-02 DAV: 3 -0.668404350070E+03 0.21537E-04 -0.11754E-04 1344 0.228E-02 351 F= -.67751539E+03 E0= -.67751539E+03 d E =-.187052E-02 trial-energy change: -0.001871 1 .order -0.001870 -0.002185 -0.001554 step: 0.5504(harm= 0.5504) dis= 0.00456 next Energy= -677.517303 (dE=-0.378E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668404879983E+03 -0.50838E-03 -0.76292E-01 1408 0.157E+00 0.399E-01 DAV: 2 -0.668406465704E+03 -0.15857E-02 -0.21172E-02 1728 0.253E-01 0.179E-01 DAV: 3 -0.668406288713E+03 0.17699E-03 -0.74368E-04 1856 0.565E-02 0.922E-02 DAV: 4 -0.668406257761E+03 0.30953E-04 -0.32969E-04 1600 0.339E-02 352 F= -.67751717E+03 E0= -.67751717E+03 d E =-.364944E-02 curvature: -0.84 expect dE=-0.116E-01 dE for cont linesearch -0.155E-04 trial: gam= 1.05933 g(F)= 0.137E-01 g(S)= 0.000E+00 ort =-0.879E-03 (trialstep = 0.169E+00) search vector abs. value= 0.591E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668408141368E+03 -0.18527E-02 -0.20786E-01 1472 0.818E-01 0.209E-01 DAV: 2 -0.668408584924E+03 -0.44356E-03 -0.57371E-03 1824 0.128E-01 0.739E-02 DAV: 3 -0.668408533954E+03 0.50970E-04 -0.20716E-04 1760 0.287E-02 353 F= -.67751909E+03 E0= -.67751909E+03 d E =-.192179E-02 trial-energy change: -0.001922 1 .order -0.001881 -0.002160 -0.001602 step: 0.6543(harm= 0.6543) dis= 0.00641 next Energy= -677.521351 (dE=-0.418E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668408189055E+03 0.39587E-03 -0.16995E+00 1408 0.234E+00 0.594E-01 DAV: 2 -0.668411544005E+03 -0.33549E-02 -0.44832E-02 1824 0.360E-01 0.211E-01 DAV: 3 -0.668411159636E+03 0.38437E-03 -0.15099E-03 1824 0.760E-02 0.114E-01 DAV: 4 -0.668411109179E+03 0.50457E-04 -0.10808E-03 1664 0.597E-02 0.464E-02 DAV: 5 -0.668411091424E+03 0.17755E-04 -0.17778E-04 1600 0.281E-02 354 F= -.67752063E+03 E0= -.67752063E+03 d E =-.346254E-02 curvature: -1.51 expect dE=-0.188E-01 dE for cont linesearch -0.168E-03 ZBRENT: interpolating opt : 0.5511 next Energy= -677.520763 (dE=-0.359E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668410924647E+03 0.18453E-03 -0.77912E-02 1472 0.502E-01 0.116E-01 DAV: 2 -0.668411075228E+03 -0.15058E-03 -0.19983E-03 1792 0.765E-02 0.454E-02 DAV: 3 -0.668411057463E+03 0.17765E-04 -0.55747E-05 1184 0.152E-02 355 F= -.67752081E+03 E0= -.67752081E+03 d E =-.364462E-02 curvature: -1.19 expect dE=-0.113E-01 dE for cont linesearch -0.139E-04 trial: gam= 0.59483 g(F)= 0.948E-02 g(S)= 0.000E+00 ort =-0.831E-03 (trialstep = 0.245E+00) search vector abs. value= 0.294E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668412853997E+03 -0.17788E-02 -0.22508E-01 1472 0.846E-01 0.188E-01 DAV: 2 -0.668413343634E+03 -0.48964E-03 -0.58510E-03 1760 0.130E-01 0.850E-02 DAV: 3 -0.668413294934E+03 0.48700E-04 -0.15023E-04 1600 0.266E-02 356 F= -.67752247E+03 E0= -.67752247E+03 d E =-.165404E-02 trial-energy change: -0.001654 1 .order -0.001627 -0.002205 -0.001049 step: 0.4682(harm= 0.4682) dis= 0.00328 next Energy= -677.522916 (dE=-0.210E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668414001029E+03 -0.65740E-03 -0.18068E-01 1472 0.758E-01 0.177E-01 DAV: 2 -0.668414335985E+03 -0.33496E-03 -0.44102E-03 1760 0.115E-01 0.848E-02 DAV: 3 -0.668414301334E+03 0.34651E-04 -0.13369E-04 1472 0.240E-02 357 F= -.67752294E+03 E0= -.67752294E+03 d E =-.212919E-02 curvature: -0.77 expect dE=-0.444E-02 dE for cont linesearch -0.362E-06 trial: gam= 0.57151 g(F)= 0.580E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.290E+00) search vector abs. value= 0.155E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668415926952E+03 -0.15910E-02 -0.15764E-01 1472 0.719E-01 0.183E-01 DAV: 2 -0.668416261805E+03 -0.33485E-03 -0.40186E-03 1696 0.112E-01 0.677E-02 DAV: 3 -0.668416227517E+03 0.34289E-04 -0.92311E-05 1248 0.220E-02 358 F= -.67752432E+03 E0= -.67752432E+03 d E =-.137346E-02 trial-energy change: -0.001373 1 .order -0.001381 -0.001702 -0.001061 step: 0.7700(harm= 0.7700) dis= 0.00368 next Energy= -677.525202 (dE=-0.226E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668417075610E+03 -0.81381E-03 -0.43184E-01 1408 0.119E+00 0.304E-01 DAV: 2 -0.668417980820E+03 -0.90521E-03 -0.11012E-02 1728 0.185E-01 0.115E-01 DAV: 3 -0.668417885402E+03 0.95418E-04 -0.29723E-04 1824 0.374E-02 359 F= -.67752505E+03 E0= -.67752505E+03 d E =-.211079E-02 curvature: -1.02 expect dE=-0.994E-02 dE for cont linesearch -0.204E-04 trial: gam= 1.84672 g(F)= 0.975E-02 g(S)= 0.000E+00 ort =-0.557E-03 (trialstep = 0.988E-01) search vector abs. value= 0.607E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668418875026E+03 -0.89421E-03 -0.67984E-02 1536 0.463E-01 0.848E-02 DAV: 2 -0.668418993866E+03 -0.11884E-03 -0.14990E-03 1728 0.677E-02 0.356E-02 DAV: 3 -0.668418988696E+03 0.51695E-05 -0.40056E-05 1152 0.136E-02 360 F= -.67752585E+03 E0= -.67752585E+03 d E =-.797763E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000798 1 .order -0.000812 -0.000862 -0.000761 step: 0.3953(harm= 0.8457) dis= 0.00399 next Energy= -677.528742 (dE=-0.369E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668420425016E+03 -0.14312E-02 -0.62207E-01 1408 0.140E+00 0.239E-01 DAV: 2 -0.668421659889E+03 -0.12349E-02 -0.14361E-02 1664 0.205E-01 0.988E-02 DAV: 3 -0.668421593350E+03 0.66539E-04 -0.36363E-04 1856 0.380E-02 361 F= -.67752753E+03 E0= -.67752753E+03 d E =-.248007E-02 curvature: -1.87 expect dE=-0.120E-01 dE for cont linesearch -0.316E-03 ZBRENT: increasing intervall opt : 0.9883 next Energy= -677.526761 (dE=-0.171E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668418422731E+03 0.32372E-02 -0.24845E+00 1408 0.279E+00 0.482E-01 DAV: 2 -0.668423264582E+03 -0.48419E-02 -0.57010E-02 1664 0.409E-01 0.201E-01 DAV: 3 -0.668422993801E+03 0.27078E-03 -0.15277E-03 1856 0.770E-02 0.124E-01 DAV: 4 -0.668422927163E+03 0.66639E-04 -0.10351E-03 1664 0.659E-02 0.484E-02 DAV: 5 -0.668422925872E+03 0.12909E-05 -0.16671E-04 1600 0.286E-02 362 F= -.67752700E+03 E0= -.67752700E+03 d E =-.194179E-02 curvature: 4.58 expect dE= 0.689E-01 dE for cont linesearch 0.193E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6250 next Energy= -677.527901 (dE=-0.285E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668420943658E+03 0.19835E-02 -0.94044E-01 1408 0.172E+00 0.282E-01 DAV: 2 -0.668422820913E+03 -0.18773E-02 -0.21519E-02 1664 0.252E-01 0.121E-01 DAV: 3 -0.668422720202E+03 0.10071E-03 -0.54233E-04 1728 0.458E-02 0.754E-02 DAV: 4 -0.668422692977E+03 0.27225E-04 -0.37963E-04 1632 0.399E-02 363 F= -.67752791E+03 E0= -.67752791E+03 d E =-.285921E-02 curvature: -0.87 expect dE=-0.670E-02 dE for cont linesearch -0.168E-04 trial: gam= 0.40335 g(F)= 0.770E-02 g(S)= 0.000E+00 ort = 0.108E-02 (trialstep = 0.204E+00) search vector abs. value= 0.184E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668423945495E+03 -0.12253E-02 -0.99800E-02 1472 0.576E-01 0.184E-01 DAV: 2 -0.668424184145E+03 -0.23865E-03 -0.29265E-03 1696 0.942E-02 0.653E-02 DAV: 3 -0.668424153219E+03 0.30926E-04 -0.78230E-05 1152 0.207E-02 364 F= -.67752914E+03 E0= -.67752914E+03 d E =-.122455E-02 trial-energy change: -0.001225 1 .order -0.001281 -0.001661 -0.000902 step: 0.4467(harm= 0.4467) dis= 0.00231 next Energy= -677.529730 (dE=-0.182E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668424682888E+03 -0.49874E-03 -0.13905E-01 1568 0.680E-01 0.221E-01 DAV: 2 -0.668424979866E+03 -0.29698E-03 -0.38628E-03 1728 0.108E-01 0.811E-02 DAV: 3 -0.668424935362E+03 0.44505E-04 -0.10813E-04 1152 0.242E-02 365 F= -.67752964E+03 E0= -.67752964E+03 d E =-.172575E-02 curvature: -0.51 expect dE=-0.307E-02 dE for cont linesearch -0.170E-06 trial: gam= 0.77472 g(F)= 0.607E-02 g(S)= 0.000E+00 ort = 0.786E-04 (trialstep = 0.253E+00) search vector abs. value= 0.173E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668426298870E+03 -0.13190E-02 -0.12108E-01 1536 0.615E-01 0.164E-01 DAV: 2 -0.668426536682E+03 -0.23781E-03 -0.32961E-03 1792 0.978E-02 0.721E-02 DAV: 3 -0.668426511780E+03 0.24903E-04 -0.10758E-04 1312 0.215E-02 366 F= -.67753087E+03 E0= -.67753087E+03 d E =-.122903E-02 trial-energy change: -0.001229 1 .order -0.001269 -0.001547 -0.000990 step: 0.7008(harm= 0.7008) dis= 0.00349 next Energy= -677.531785 (dE=-0.215E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668427286461E+03 -0.74978E-03 -0.38262E-01 1408 0.109E+00 0.288E-01 DAV: 2 -0.668428031351E+03 -0.74489E-03 -0.10493E-02 1792 0.175E-01 0.132E-01 DAV: 3 -0.668427950926E+03 0.80425E-04 -0.39084E-04 1856 0.387E-02 367 F= -.67753169E+03 E0= -.67753169E+03 d E =-.204827E-02 curvature: -0.99 expect dE=-0.556E-02 dE for cont linesearch -0.166E-06 trial: gam= 0.92122 g(F)= 0.564E-02 g(S)= 0.000E+00 ort =-0.539E-04 (trialstep = 0.293E+00) search vector abs. value= 0.202E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668429341903E+03 -0.13106E-02 -0.20288E-01 1472 0.801E-01 0.198E-01 DAV: 2 -0.668429732807E+03 -0.39090E-03 -0.52013E-03 1696 0.124E-01 0.787E-02 DAV: 3 -0.668429703403E+03 0.29404E-04 -0.17251E-04 1664 0.255E-02 368 F= -.67753291E+03 E0= -.67753291E+03 d E =-.122285E-02 trial-energy change: -0.001223 1 .order -0.001215 -0.001635 -0.000796 step: 0.5704(harm= 0.5704) dis= 0.00310 next Energy= -677.533280 (dE=-0.159E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668430262529E+03 -0.52972E-03 -0.18226E-01 1408 0.758E-01 0.192E-01 DAV: 2 -0.668430611013E+03 -0.34848E-03 -0.46079E-03 1696 0.116E-01 0.797E-02 DAV: 3 -0.668430578204E+03 0.32809E-04 -0.14384E-04 1568 0.242E-02 369 F= -.67753328E+03 E0= -.67753328E+03 d E =-.159319E-02 curvature: -1.03 expect dE=-0.486E-02 dE for cont linesearch -0.925E-07 trial: gam= 0.81100 g(F)= 0.472E-02 g(S)= 0.000E+00 ort =-0.426E-04 (trialstep = 0.348E+00) search vector abs. value= 0.179E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668432092262E+03 -0.14812E-02 -0.29038E-01 1408 0.947E-01 0.230E-01 DAV: 2 -0.668432677903E+03 -0.58564E-03 -0.68502E-03 1664 0.139E-01 0.117E-01 DAV: 3 -0.668432636400E+03 0.41503E-04 -0.17659E-04 1728 0.273E-02 370 F= -.67753450E+03 E0= -.67753450E+03 d E =-.121793E-02 trial-energy change: -0.001218 1 .order -0.001193 -0.001631 -0.000756 step: 0.6488(harm= 0.6488) dis= 0.00343 next Energy= -677.534799 (dE=-0.152E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668433383343E+03 -0.70544E-03 -0.21398E-01 1408 0.813E-01 0.201E-01 DAV: 2 -0.668433788460E+03 -0.40512E-03 -0.48786E-03 1728 0.118E-01 0.104E-01 DAV: 3 -0.668433758768E+03 0.29691E-04 -0.13221E-04 1568 0.237E-02 371 F= -.67753489E+03 E0= -.67753489E+03 d E =-.161386E-02 curvature: -1.24 expect dE=-0.778E-02 dE for cont linesearch -0.574E-05 trial: gam= 1.15637 g(F)= 0.626E-02 g(S)= 0.000E+00 ort = 0.288E-03 (trialstep = 0.237E+00) search vector abs. value= 0.309E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668435180169E+03 -0.13917E-02 -0.23484E-01 1408 0.837E-01 0.187E-01 DAV: 2 -0.668435637961E+03 -0.45779E-03 -0.53684E-03 1664 0.122E-01 0.690E-02 DAV: 3 -0.668435609912E+03 0.28049E-04 -0.13920E-04 1632 0.235E-02 372 F= -.67753625E+03 E0= -.67753625E+03 d E =-.135378E-02 trial-energy change: -0.001354 1 .order -0.001307 -0.001563 -0.001052 step: 0.7246(harm= 0.7246) dis= 0.00511 next Energy= -677.537284 (dE=-0.239E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668435985849E+03 -0.34789E-03 -0.10008E+00 1408 0.173E+00 0.384E-01 DAV: 2 -0.668437971372E+03 -0.19855E-02 -0.23204E-02 1632 0.252E-01 0.146E-01 DAV: 3 -0.668437827411E+03 0.14396E-03 -0.58865E-04 1792 0.491E-02 0.806E-02 DAV: 4 -0.668437795822E+03 0.31589E-04 -0.36625E-04 1568 0.392E-02 373 F= -.67753741E+03 E0= -.67753741E+03 d E =-.251546E-02 curvature: -1.70 expect dE=-0.120E-01 dE for cont linesearch -0.286E-04 trial: gam= 1.26586 g(F)= 0.705E-02 g(S)= 0.000E+00 ort =-0.721E-03 (trialstep = 0.189E+00) search vector abs. value= 0.547E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668438681308E+03 -0.85390E-03 -0.24778E-01 1536 0.858E-01 0.169E-01 DAV: 2 -0.668439182306E+03 -0.50100E-03 -0.58916E-03 1664 0.127E-01 0.851E-02 DAV: 3 -0.668439147977E+03 0.34329E-04 -0.13792E-04 1696 0.254E-02 374 F= -.67753849E+03 E0= -.67753849E+03 d E =-.108180E-02 trial-energy change: -0.001082 1 .order -0.000997 -0.001158 -0.000835 step: 0.6773(harm= 0.6773) dis= 0.00680 next Energy= -677.539486 (dE=-0.208E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668437663557E+03 0.15187E-02 -0.16412E+00 1408 0.221E+00 0.431E-01 DAV: 2 -0.668440888675E+03 -0.32251E-02 -0.37652E-02 1664 0.321E-01 0.222E-01 DAV: 3 -0.668440660966E+03 0.22771E-03 -0.88468E-04 1824 0.615E-02 0.128E-01 DAV: 4 -0.668440611783E+03 0.49182E-04 -0.62124E-04 1664 0.523E-02 375 F= -.67753925E+03 E0= -.67753925E+03 d E =-.184284E-02 curvature: -3.02 expect dE=-0.345E-01 dE for cont linesearch -0.431E-03 ZBRENT: interpolating opt : 0.4882 next Energy= -677.539516 (dE=-0.211E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668439919607E+03 0.74136E-03 -0.24554E-01 1408 0.855E-01 0.155E-01 DAV: 2 -0.668440417540E+03 -0.49793E-03 -0.55162E-03 1632 0.123E-01 0.792E-02 DAV: 3 -0.668440387184E+03 0.30356E-04 -0.11158E-04 1568 0.216E-02 376 F= -.67753930E+03 E0= -.67753930E+03 d E =-.189077E-02 curvature: -1.85 expect dE=-0.112E-01 dE for cont linesearch -0.386E-04 trial: gam= 0.70890 g(F)= 0.606E-02 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.249E+00) search vector abs. value= 0.351E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668441801354E+03 -0.13838E-02 -0.28019E-01 1504 0.902E-01 0.196E-01 DAV: 2 -0.668442422476E+03 -0.62112E-03 -0.69928E-03 1696 0.135E-01 0.883E-02 DAV: 3 -0.668442371577E+03 0.50898E-04 -0.14824E-04 1632 0.273E-02 377 F= -.67754068E+03 E0= -.67754068E+03 d E =-.138062E-02 trial-energy change: -0.001381 1 .order -0.001348 -0.001695 -0.001000 step: 0.6065(harm= 0.6065) dis= 0.00501 next Energy= -677.541367 (dE=-0.207E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668443003394E+03 -0.58092E-03 -0.56607E-01 1408 0.128E+00 0.291E-01 DAV: 2 -0.668444121222E+03 -0.11178E-02 -0.13213E-02 1664 0.188E-01 0.135E-01 DAV: 3 -0.668444031525E+03 0.89696E-04 -0.32670E-04 1792 0.389E-02 378 F= -.67754147E+03 E0= -.67754147E+03 d E =-.217129E-02 curvature: -1.56 expect dE=-0.104E-01 dE for cont linesearch -0.437E-06 trial: gam= 1.19178 g(F)= 0.669E-02 g(S)= 0.000E+00 ort = 0.992E-04 (trialstep = 0.198E+00) search vector abs. value= 0.568E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668445312348E+03 -0.11911E-02 -0.25727E-01 1408 0.862E-01 0.142E-01 DAV: 2 -0.668445775211E+03 -0.46286E-03 -0.57047E-03 1696 0.124E-01 0.679E-02 DAV: 3 -0.668445753501E+03 0.21710E-04 -0.15254E-04 1600 0.239E-02 379 F= -.67754274E+03 E0= -.67754274E+03 d E =-.126773E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001268 1 .order -0.001240 -0.001348 -0.001131 step: 0.7917(harm= 1.2288) dis= 0.00841 next Energy= -677.545657 (dE=-0.419E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668444824119E+03 0.95109E-03 -0.23471E+00 1408 0.260E+00 0.411E-01 DAV: 2 -0.668449452364E+03 -0.46282E-02 -0.54634E-02 1664 0.379E-01 0.205E-01 DAV: 3 -0.668449161357E+03 0.29101E-03 -0.12866E-03 1792 0.712E-02 0.123E-01 DAV: 4 -0.668449114626E+03 0.46731E-04 -0.10228E-03 1664 0.601E-02 0.489E-02 DAV: 5 -0.668449108496E+03 0.61300E-05 -0.18576E-04 1600 0.300E-02 380 F= -.67754473E+03 E0= -.67754473E+03 d E =-.325877E-02 curvature: -4.20 expect dE=-0.310E-01 dE for cont linesearch -0.220E-04 trial: gam= 0.98489 g(F)= 0.738E-02 g(S)= 0.000E+00 ort = 0.545E-03 (trialstep = 0.283E+00) search vector abs. value= 0.635E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668449966281E+03 -0.85166E-03 -0.56103E-01 1408 0.131E+00 0.282E-01 DAV: 2 -0.668451164184E+03 -0.11979E-02 -0.14044E-02 1728 0.197E-01 0.142E-01 DAV: 3 -0.668451075902E+03 0.88281E-04 -0.36114E-04 1728 0.399E-02 381 F= -.67754639E+03 E0= -.67754639E+03 d E =-.166107E-02 trial-energy change: -0.001661 1 .order -0.001610 -0.002240 -0.000980 step: 0.5030(harm= 0.5030) dis= 0.00577 next Energy= -677.546721 (dE=-0.199E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668451151598E+03 0.12586E-04 -0.33358E-01 1472 0.101E+00 0.231E-01 DAV: 2 -0.668451770853E+03 -0.61926E-03 -0.79201E-03 1728 0.150E-01 0.121E-01 DAV: 3 -0.668451728511E+03 0.42343E-04 -0.24799E-04 1696 0.310E-02 382 F= -.67754680E+03 E0= -.67754680E+03 d E =-.207459E-02 curvature: -2.02 expect dE=-0.119E-01 dE for cont linesearch -0.167E-06 trial: gam= 0.84765 g(F)= 0.592E-02 g(S)= 0.000E+00 ort = 0.724E-04 (trialstep = 0.327E+00) search vector abs. value= 0.517E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668452793554E+03 -0.10227E-02 -0.61585E-01 1408 0.137E+00 0.258E-01 DAV: 2 -0.668454039200E+03 -0.12456E-02 -0.14446E-02 1664 0.201E-01 0.138E-01 DAV: 3 -0.668453974018E+03 0.65182E-04 -0.34883E-04 1824 0.381E-02 383 F= -.67754837E+03 E0= -.67754837E+03 d E =-.156076E-02 trial-energy change: -0.001561 1 .order -0.001449 -0.001956 -0.000941 step: 0.6305(harm= 0.6305) dis= 0.00663 next Energy= -677.548690 (dE=-0.189E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668454208031E+03 -0.16883E-03 -0.52658E-01 1408 0.126E+00 0.245E-01 DAV: 2 -0.668455219128E+03 -0.10111E-02 -0.12052E-02 1664 0.184E-01 0.134E-01 DAV: 3 -0.668455166649E+03 0.52479E-04 -0.32337E-04 1760 0.361E-02 384 F= -.67754892E+03 E0= -.67754892E+03 d E =-.211720E-02 curvature: -2.72 expect dE=-0.214E-01 dE for cont linesearch -0.155E-05 trial: gam= 1.32305 g(F)= 0.787E-02 g(S)= 0.000E+00 ort = 0.171E-03 (trialstep = 0.203E+00) search vector abs. value= 0.988E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668456302098E+03 -0.10830E-02 -0.46834E-01 1408 0.116E+00 0.186E-01 DAV: 2 -0.668457209446E+03 -0.90735E-03 -0.10410E-02 1600 0.165E-01 0.874E-02 DAV: 3 -0.668457174099E+03 0.35347E-04 -0.23217E-04 1728 0.300E-02 385 F= -.67755043E+03 E0= -.67755043E+03 d E =-.150925E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001509 1 .order -0.001442 -0.001642 -0.001242 step: 0.8113(harm= 0.8330) dis= 0.01199 next Energy= -677.552294 (dE=-0.337E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668452683300E+03 0.45261E-02 -0.42470E+00 1408 0.349E+00 0.550E-01 DAV: 2 -0.668461467877E+03 -0.87846E-02 -0.98048E-02 1632 0.501E-01 0.262E-01 DAV: 3 -0.668461011425E+03 0.45645E-03 -0.18817E-03 1792 0.891E-02 0.156E-01 DAV: 4 -0.668460949177E+03 0.62249E-04 -0.15889E-03 1600 0.797E-02 0.571E-02 DAV: 5 -0.668460944940E+03 0.42365E-05 -0.28689E-04 1664 0.376E-02 386 F= -.67755270E+03 E0= -.67755270E+03 d E =-.378133E-02 curvature: -5.08 expect dE=-0.715E-01 dE for cont linesearch -0.122E-04 trial: gam= 1.54225 g(F)= 0.141E-01 g(S)= 0.000E+00 ort = 0.487E-03 (trialstep = 0.128E+00) search vector abs. value= 0.251E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668461900223E+03 -0.95105E-03 -0.45976E-01 1408 0.117E+00 0.202E-01 DAV: 2 -0.668462886182E+03 -0.98596E-03 -0.10845E-02 1600 0.168E-01 0.943E-02 DAV: 3 -0.668462834007E+03 0.52175E-04 -0.20827E-04 1664 0.319E-02 387 F= -.67755432E+03 E0= -.67755432E+03 d E =-.161271E-02 trial-energy change: -0.001613 1 .order -0.001566 -0.001899 -0.001233 step: 0.3650(harm= 0.3650) dis= 0.00852 next Energy= -677.555411 (dE=-0.271E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668461964452E+03 0.92173E-03 -0.15711E+00 1408 0.216E+00 0.373E-01 DAV: 2 -0.668465143526E+03 -0.31791E-02 -0.35807E-02 1600 0.307E-01 0.178E-01 DAV: 3 -0.668464963567E+03 0.17996E-03 -0.75954E-04 1792 0.573E-02 0.101E-01 DAV: 4 -0.668464941703E+03 0.21864E-04 -0.58809E-04 1632 0.508E-02 388 F= -.67755591E+03 E0= -.67755591E+03 d E =-.320780E-02 curvature: -3.08 expect dE=-0.198E-01 dE for cont linesearch -0.728E-05 trial: gam= 0.24023 g(F)= 0.643E-02 g(S)= 0.000E+00 ort = 0.769E-03 (trialstep = 0.175E+00) search vector abs. value= 0.213E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668466068612E+03 -0.11050E-02 -0.64479E-02 1536 0.462E-01 0.131E-01 DAV: 2 -0.668466225519E+03 -0.15691E-03 -0.20149E-03 1728 0.768E-02 0.547E-02 DAV: 3 -0.668466206993E+03 0.18526E-04 -0.82928E-05 1248 0.221E-02 389 F= -.67755696E+03 E0= -.67755696E+03 d E =-.104853E-02 trial-energy change: -0.001049 1 .order -0.000991 -0.001160 -0.000823 step: 0.6033(harm= 0.6033) dis= 0.00407 next Energy= -677.557906 (dE=-0.200E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668466643001E+03 -0.41748E-03 -0.37609E-01 1408 0.112E+00 0.320E-01 DAV: 2 -0.668467470724E+03 -0.82772E-03 -0.10603E-02 1728 0.177E-01 0.129E-01 DAV: 3 -0.668467362460E+03 0.10826E-03 -0.39912E-04 1632 0.447E-02 0.622E-02 DAV: 4 -0.668467345646E+03 0.16814E-04 -0.15929E-04 1536 0.267E-02 390 F= -.67755757E+03 E0= -.67755757E+03 d E =-.165708E-02 curvature: -0.97 expect dE=-0.911E-02 dE for cont linesearch -0.179E-03 ZBRENT: interpolating opt : 0.4763 next Energy= -677.557693 (dE=-0.178E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668467230161E+03 0.13230E-03 -0.33239E-02 1536 0.333E-01 0.912E-02 DAV: 2 -0.668467308634E+03 -0.78473E-04 -0.90838E-04 1728 0.519E-02 391 F= -.67755769E+03 E0= -.67755769E+03 d E =-.177751E-02 curvature: -0.68 expect dE=-0.386E-02 dE for cont linesearch -0.493E-06 trial: gam= 1.06459 g(F)= 0.567E-02 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.167E+00) search vector abs. value= 0.300E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668468279606E+03 -0.10494E-02 -0.10014E-01 1536 0.565E-01 0.962E-02 DAV: 2 -0.668468494266E+03 -0.21466E-03 -0.26109E-03 1728 0.856E-02 0.460E-02 DAV: 3 -0.668468479594E+03 0.14672E-04 -0.59883E-05 1152 0.172E-02 392 F= -.67755852E+03 E0= -.67755852E+03 d E =-.830137E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000830 1 .order -0.000861 -0.000967 -0.000754 step: 0.6671(harm= 0.7568) dis= 0.00401 next Energy= -677.559882 (dE=-0.219E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668469043308E+03 -0.54904E-03 -0.89074E-01 1408 0.168E+00 0.292E-01 DAV: 2 -0.668470778651E+03 -0.17353E-02 -0.21770E-02 1728 0.248E-01 0.147E-01 DAV: 3 -0.668470643902E+03 0.13475E-03 -0.60193E-04 1728 0.500E-02 0.865E-02 DAV: 4 -0.668470616148E+03 0.27754E-04 -0.51210E-04 1664 0.435E-02 393 F= -.67755963E+03 E0= -.67755963E+03 d E =-.194272E-02 curvature: -1.91 expect dE=-0.130E-01 dE for cont linesearch -0.537E-04 trial: gam= 0.90022 g(F)= 0.680E-02 g(S)= 0.000E+00 ort =-0.918E-03 (trialstep = 0.267E+00) search vector abs. value= 0.295E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668471866436E+03 -0.12225E-02 -0.28598E-01 1472 0.921E-01 0.199E-01 DAV: 2 -0.668472492899E+03 -0.62646E-03 -0.77278E-03 1632 0.146E-01 0.865E-02 DAV: 3 -0.668472443182E+03 0.49717E-04 -0.19849E-04 1632 0.315E-02 394 F= -.67756090E+03 E0= -.67756090E+03 d E =-.127378E-02 trial-energy change: -0.001274 1 .order -0.001178 -0.001593 -0.000762 step: 0.5117(harm= 0.5117) dis= 0.00374 next Energy= -677.561159 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668472780181E+03 -0.28728E-03 -0.23657E-01 1408 0.838E-01 0.186E-01 DAV: 2 -0.668473242942E+03 -0.46276E-03 -0.59341E-03 1728 0.129E-01 0.820E-02 DAV: 3 -0.668473203560E+03 0.39382E-04 -0.15921E-04 1600 0.264E-02 395 F= -.67756116E+03 E0= -.67756116E+03 d E =-.152546E-02 curvature: -1.26 expect dE=-0.714E-02 dE for cont linesearch -0.222E-04 trial: gam= 0.91068 g(F)= 0.565E-02 g(S)= 0.000E+00 ort =-0.719E-03 (trialstep = 0.316E+00) search vector abs. value= 0.288E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668474359359E+03 -0.11164E-02 -0.37984E-01 1408 0.106E+00 0.165E-01 DAV: 2 -0.668475097493E+03 -0.73813E-03 -0.85832E-03 1600 0.152E-01 0.776E-02 DAV: 3 -0.668475055928E+03 0.41565E-04 -0.17753E-04 1632 0.281E-02 396 F= -.67756247E+03 E0= -.67756247E+03 d E =-.131640E-02 trial-energy change: -0.001316 1 .order -0.001309 -0.001577 -0.001041 step: 0.9288(harm= 0.9288) dis= 0.00616 next Energy= -677.563476 (dE=-0.232E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668474503633E+03 0.59386E-03 -0.14323E+00 1408 0.206E+00 0.323E-01 DAV: 2 -0.668477293209E+03 -0.27896E-02 -0.32481E-02 1664 0.294E-01 0.152E-01 DAV: 3 -0.668477123735E+03 0.16947E-03 -0.69231E-04 1760 0.555E-02 0.888E-02 DAV: 4 -0.668477087121E+03 0.36614E-04 -0.51727E-04 1632 0.459E-02 397 F= -.67756346E+03 E0= -.67756346E+03 d E =-.230476E-02 curvature: -2.68 expect dE=-0.290E-01 dE for cont linesearch -0.145E-03 trial: gam= 1.70456 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.125E-02 (trialstep = 0.140E+00) search vector abs. value= 0.902E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668478170182E+03 -0.10464E-02 -0.21870E-01 1472 0.825E-01 0.167E-01 DAV: 2 -0.668478617339E+03 -0.44716E-03 -0.52024E-03 1664 0.120E-01 0.640E-02 DAV: 3 -0.668478583676E+03 0.33664E-04 -0.12504E-04 1600 0.253E-02 398 F= -.67756469E+03 E0= -.67756469E+03 d E =-.122811E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001228 1 .order -0.001099 -0.001218 -0.000980 step: 0.5596(harm= 0.7147) dis= 0.00683 next Energy= -677.566573 (dE=-0.311E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668476901468E+03 0.17159E-02 -0.19418E+00 1408 0.246E+00 0.484E-01 DAV: 2 -0.668480818542E+03 -0.39171E-02 -0.44589E-02 1664 0.352E-01 0.181E-01 DAV: 3 -0.668480545621E+03 0.27292E-03 -0.10793E-03 1792 0.674E-02 0.104E-01 DAV: 4 -0.668480480924E+03 0.64697E-04 -0.70933E-04 1664 0.577E-02 399 F= -.67756578E+03 E0= -.67756578E+03 d E =-.231731E-02 curvature: -3.43 expect dE=-0.274E-01 dE for cont linesearch -0.579E-03 ZBRENT: interpolating opt : 0.4094 next Energy= -677.566071 (dE=-0.261E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668479744111E+03 0.80151E-03 -0.24803E-01 1408 0.882E-01 0.160E-01 DAV: 2 -0.668480265315E+03 -0.52120E-03 -0.56043E-03 1632 0.125E-01 0.610E-02 DAV: 3 -0.668480234959E+03 0.30356E-04 -0.10631E-04 1504 0.211E-02 400 F= -.67756582E+03 E0= -.67756582E+03 d E =-.236091E-02 curvature: -1.74 expect dE=-0.826E-02 dE for cont linesearch -0.473E-04 ZBRENT: interpolating opt : 0.4525 next Energy= -677.565856 (dE=-0.239E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668480306206E+03 -0.40891E-04 -0.21743E-02 1600 0.262E-01 0.486E-02 DAV: 2 -0.668480365067E+03 -0.58861E-04 -0.59938E-04 1728 0.404E-02 401 F= -.67756587E+03 E0= -.67756587E+03 d E =-.240807E-02 curvature: -1.24 expect dE=-0.637E-02 dE for cont linesearch -0.863E-06 trial: gam= 0.36663 g(F)= 0.514E-02 g(S)= 0.000E+00 ort = 0.251E-03 (trialstep = 0.202E+00) search vector abs. value= 0.175E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.668481343344E+03 -0.10371E-02 -0.87817E-02 1472 0.523E-01 0.110E-01 DAV: 2 -0.668481524321E+03 -0.18098E-03 -0.22303E-03 1728 0.812E-02 0.517E-02 DAV: 3 -0.668481506890E+03 0.17431E-04 -0.57474E-05 1216 0.170E-02 402 F= -.67756674E+03 E0= -.67756674E+03 d E =-.874440E-03 trial-energy change: -0.000874 1 .order -0.000858 -0.001059 -0.000657 step: 0.5326(harm= 0.5326) dis= 0.00272 next Energy= -677.567263 (dE=-0.139E-02) reached required accuracy - stopping structural energy minimisation