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 : 4 types and 96 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.315641106397E+04 0.31564E+04 -0.16596E+05 1792 0.156E+03 DAV: 2 -0.808749762021E+02 -0.32373E+04 -0.30962E+04 2560 0.320E+02 DAV: 3 -0.549488464712E+03 -0.46861E+03 -0.46630E+03 2176 0.129E+02 DAV: 4 -0.559127648231E+03 -0.96392E+01 -0.96008E+01 2304 0.214E+01 DAV: 5 -0.559343592951E+03 -0.21594E+00 -0.21554E+00 2272 0.294E+00 0.918E+01 DAV: 6 -0.498249094395E+03 0.61094E+02 -0.20895E+02 2272 0.316E+01 0.436E+01 DAV: 7 -0.499569310164E+03 -0.13202E+01 -0.19803E+01 2272 0.125E+01 0.251E+01 DAV: 8 -0.503521292630E+03 -0.39520E+01 -0.69712E+01 2208 0.149E+01 0.153E+01 DAV: 9 -0.501334256403E+03 0.21870E+01 -0.48334E+00 2368 0.526E+00 0.824E+00 DAV: 10 -0.498005402798E+03 0.33289E+01 -0.23284E+00 2368 0.604E+00 0.480E+00 DAV: 11 -0.496976327396E+03 0.10291E+01 -0.73980E-01 2240 0.250E+00 0.404E+00 DAV: 12 -0.495888461938E+03 0.10879E+01 -0.11970E-01 2336 0.198E+00 0.404E+00 DAV: 13 -0.497677813774E+03 -0.17894E+01 -0.44943E-01 2464 0.493E+00 0.109E+01 DAV: 14 -0.496458994108E+03 0.12188E+01 -0.52606E-01 2240 0.134E+00 0.989E+00 DAV: 15 -0.496321519139E+03 0.13747E+00 -0.26984E-02 2176 0.339E-01 0.930E+00 DAV: 16 -0.496323625373E+03 -0.21062E-02 -0.10914E-03 2368 0.560E-02 0.930E+00 DAV: 17 -0.496377756692E+03 -0.54131E-01 -0.37710E-03 2624 0.795E-02 0.949E+00 DAV: 18 -0.495984467495E+03 0.39329E+00 -0.84709E-02 2336 0.470E-01 0.664E+00 DAV: 19 -0.495529412978E+03 0.45505E+00 -0.20419E+00 2528 0.257E+00 0.341E+00 DAV: 20 -0.495830084180E+03 -0.30067E+00 -0.23394E-01 2336 0.935E-01 0.467E+00 DAV: 21 -0.495465081657E+03 0.36500E+00 -0.28166E-02 2272 0.825E-01 0.429E+00 DAV: 22 -0.495482422035E+03 -0.17340E-01 -0.74220E-03 2176 0.166E-01 0.424E+00 DAV: 23 -0.495484444880E+03 -0.20228E-02 -0.12461E-03 2400 0.684E-02 0.418E+00 DAV: 24 -0.495412472591E+03 0.71972E-01 -0.36336E-03 2464 0.169E-01 0.401E+00 DAV: 25 -0.495198040974E+03 0.21443E+00 -0.11813E-01 2784 0.101E+00 0.193E+00 DAV: 26 -0.495198399085E+03 -0.35811E-03 -0.29424E-02 2176 0.255E-01 0.134E+00 DAV: 27 -0.495186365999E+03 0.12033E-01 -0.23218E-03 2304 0.112E-01 0.122E+00 DAV: 28 -0.495193123267E+03 -0.67573E-02 -0.20374E-03 2080 0.930E-02 0.111E+00 DAV: 29 -0.495176469912E+03 0.16653E-01 -0.82521E-03 2272 0.168E-01 0.127E+00 DAV: 30 -0.495163170590E+03 0.13299E-01 -0.80200E-02 2656 0.285E-01 0.958E-01 DAV: 31 -0.495159360372E+03 0.38102E-02 -0.19263E-03 2080 0.117E-01 0.353E-01 DAV: 32 -0.495159793619E+03 -0.43325E-03 -0.16341E-03 2144 0.685E-02 0.444E-01 DAV: 33 -0.495159497379E+03 0.29624E-03 -0.62559E-04 2240 0.410E-02 0.309E-01 DAV: 34 -0.495165896500E+03 -0.63991E-02 -0.18922E-02 2240 0.831E-02 0.111E+00 DAV: 35 -0.495160382730E+03 0.55138E-02 -0.51584E-04 2080 0.819E-02 0.447E-01 DAV: 36 -0.495160257218E+03 0.12551E-03 -0.22752E-03 2304 0.470E-02 0.294E-01 DAV: 37 -0.495159969203E+03 0.28801E-03 -0.14545E-04 2112 0.253E-02 0.168E-01 DAV: 38 -0.495159918843E+03 0.50360E-04 -0.24898E-04 2112 0.209E-02 0.900E-02 DAV: 39 -0.495160384537E+03 -0.46569E-03 -0.11838E-04 2112 0.331E-02 0.292E-01 DAV: 40 -0.495160038684E+03 0.34585E-03 -0.64088E-05 2016 0.185E-02 0.113E-01 DAV: 41 -0.495160022485E+03 0.16199E-04 -0.20643E-05 1600 0.835E-03 0.361E-02 DAV: 42 -0.495160055844E+03 -0.33359E-04 -0.11430E-05 1568 0.747E-03 0.359E-02 DAV: 43 -0.495160089440E+03 -0.33596E-04 -0.86687E-06 1632 0.535E-03 0.368E-02 DAV: 44 -0.495160098025E+03 -0.85850E-05 -0.48713E-06 1472 0.491E-03 1 F= -.50012337E+03 E0= -.50008673E+03 d E =-.500123E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.175E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.175E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.493729236127E+03 0.14309E+01 -0.27543E+02 1792 0.398E+01 0.175E+01 DAV: 2 -0.497029785298E+03 -0.33005E+01 -0.13994E+01 2304 0.872E+00 0.131E+01 DAV: 3 -0.496544561719E+03 0.48522E+00 -0.69325E+00 2464 0.809E+00 0.744E+00 DAV: 4 -0.495494996392E+03 0.10496E+01 -0.10871E+00 2176 0.275E+00 0.515E+00 DAV: 5 -0.494224524362E+03 0.12705E+01 -0.93681E-01 2176 0.355E+00 0.288E+00 DAV: 6 -0.494193798015E+03 0.30726E-01 -0.27492E-01 2272 0.102E+00 0.260E+00 DAV: 7 -0.494200341080E+03 -0.65431E-02 -0.10044E-02 2240 0.271E-01 0.342E+00 DAV: 8 -0.494188659503E+03 0.11682E-01 -0.13745E-02 2144 0.128E-01 0.295E+00 DAV: 9 -0.494196443524E+03 -0.77840E-02 -0.25346E-02 2752 0.915E-02 0.341E+00 DAV: 10 -0.494194101860E+03 0.23417E-02 -0.16018E-02 2400 0.795E-02 0.336E+00 DAV: 11 -0.494189499013E+03 0.46028E-02 -0.57243E-03 2208 0.821E-02 0.304E+00 DAV: 12 -0.494276772051E+03 -0.87273E-01 -0.90532E-01 2144 0.138E+00 0.528E+00 DAV: 13 -0.494278099256E+03 -0.13272E-02 -0.12043E-01 2144 0.495E-01 0.479E+00 DAV: 14 -0.494253601874E+03 0.24497E-01 -0.15798E-02 2176 0.218E-01 0.404E+00 DAV: 15 -0.494224557380E+03 0.29044E-01 -0.11019E-02 2176 0.242E-01 0.303E+00 DAV: 16 -0.494208168120E+03 0.16389E-01 -0.77815E-03 2176 0.189E-01 0.203E+00 DAV: 17 -0.494176948564E+03 0.31220E-01 -0.40952E-03 2240 0.237E-01 0.132E+00 DAV: 18 -0.494176391810E+03 0.55675E-03 -0.12749E-03 2112 0.793E-02 0.129E+00 DAV: 19 -0.494176113843E+03 0.27797E-03 -0.91149E-05 2176 0.257E-02 0.125E+00 DAV: 20 -0.494172921918E+03 0.31919E-02 -0.15022E-03 2400 0.104E-01 0.167E+00 DAV: 21 -0.494163434656E+03 0.94873E-02 -0.15963E-02 2272 0.174E-01 0.117E+00 DAV: 22 -0.494162120383E+03 0.13143E-02 -0.15989E-03 2048 0.825E-02 0.118E+00 DAV: 23 -0.494159954613E+03 0.21658E-02 -0.12176E-03 2432 0.563E-02 0.112E+00 DAV: 24 -0.494157032810E+03 0.29218E-02 -0.13786E-03 2496 0.500E-02 0.875E-01 DAV: 25 -0.494154712476E+03 0.23203E-02 -0.23432E-03 2432 0.677E-02 0.501E-01 DAV: 26 -0.494153969957E+03 0.74252E-03 -0.69552E-03 2336 0.101E-01 0.326E-01 DAV: 27 -0.494153771433E+03 0.19852E-03 -0.53536E-04 1984 0.371E-02 0.240E-01 DAV: 28 -0.494154064660E+03 -0.29323E-03 -0.12439E-04 1984 0.171E-02 0.332E-01 DAV: 29 -0.494153765922E+03 0.29874E-03 -0.35321E-04 2272 0.251E-02 0.144E-01 DAV: 30 -0.494153763875E+03 0.20466E-05 -0.33872E-04 2176 0.336E-02 0.107E-01 DAV: 31 -0.494153716468E+03 0.47407E-04 -0.15331E-04 2272 0.173E-02 0.856E-02 DAV: 32 -0.494153697386E+03 0.19082E-04 -0.45749E-05 1856 0.969E-03 0.633E-02 DAV: 33 -0.494153699616E+03 -0.22298E-05 -0.17580E-05 1536 0.924E-03 2 F= -.49910981E+03 E0= -.49907450E+03 d E =0.101356E+01 trial-energy change: 1.013558 1 .order 1.031315 -1.748717 3.811347 step: 0.3187(harm= 0.3145) dis= 0.01486 next Energy= -500.402575 (dE=-0.279E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495234745705E+03 -0.10810E+01 -0.12771E+02 1792 0.272E+01 0.109E+01 DAV: 2 -0.496346278416E+03 -0.11115E+01 -0.92945E+00 2336 0.574E+00 0.660E+00 DAV: 3 -0.496945494938E+03 -0.59922E+00 -0.14759E+00 2432 0.463E+00 0.109E+01 DAV: 4 -0.495630577287E+03 0.13149E+01 -0.11151E+00 2464 0.293E+00 0.424E+00 DAV: 5 -0.495536964425E+03 0.93613E-01 -0.53971E-01 2464 0.162E+00 0.244E+00 DAV: 6 -0.495604531269E+03 -0.67567E-01 -0.52564E-01 2112 0.850E-01 0.396E+00 DAV: 7 -0.495564923861E+03 0.39607E-01 -0.83033E-01 2080 0.474E-01 0.349E+00 DAV: 8 -0.495461691491E+03 0.10323E+00 -0.31488E-01 2240 0.423E-01 0.157E+00 DAV: 9 -0.495440906820E+03 0.20785E-01 -0.32286E-02 2240 0.247E-01 0.772E-01 DAV: 10 -0.495442459236E+03 -0.15524E-02 -0.22803E-02 2240 0.175E-01 0.644E-01 DAV: 11 -0.495440667753E+03 0.17915E-02 -0.22828E-02 2496 0.134E-01 0.541E-01 DAV: 12 -0.495441712473E+03 -0.10447E-02 -0.16555E-02 2368 0.112E-01 0.587E-01 DAV: 13 -0.495440493900E+03 0.12186E-02 -0.89824E-03 2176 0.887E-02 0.415E-01 DAV: 14 -0.495439688988E+03 0.80491E-03 -0.80066E-04 2240 0.490E-02 0.142E-01 DAV: 15 -0.495439706171E+03 -0.17183E-04 -0.42950E-04 2272 0.199E-02 0.736E-02 DAV: 16 -0.495439843162E+03 -0.13699E-03 -0.34714E-05 2016 0.120E-02 0.149E-01 DAV: 17 -0.495439757921E+03 0.85240E-04 -0.32914E-05 1600 0.162E-02 0.497E-02 DAV: 18 -0.495439757280E+03 0.64150E-06 -0.73959E-06 1536 0.596E-03 3 F= -.50040041E+03 E0= -.50036388E+03 d E =-.277049E+00 curvature: -0.16 expect dE=-0.818E-01 dE for cont linesearch -0.404E-05 trial: gam= 0.30146 g(F)= 0.520E+00 g(S)= 0.000E+00 ort =-0.670E-02 (trialstep = 0.864E+00) search vector abs. value= 0.675E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495613245792E+03 -0.17349E+00 -0.51572E+01 1792 0.171E+01 0.316E+00 DAV: 2 -0.496662530654E+03 -0.10493E+01 -0.16701E+00 2176 0.349E+00 0.743E+00 DAV: 3 -0.495700419912E+03 0.96211E+00 -0.50868E-01 2176 0.201E+00 0.158E+00 DAV: 4 -0.495727927074E+03 -0.27507E-01 -0.84810E-02 2272 0.661E-01 0.174E+00 DAV: 5 -0.495747466497E+03 -0.19539E-01 -0.46027E-01 2464 0.476E-01 0.313E+00 DAV: 6 -0.495724441182E+03 0.23025E-01 -0.43202E-01 2368 0.401E-01 0.221E+00 DAV: 7 -0.495691112938E+03 0.33328E-01 -0.37950E-02 2208 0.343E-01 0.584E-01 DAV: 8 -0.495693782554E+03 -0.26696E-02 -0.12778E-02 2208 0.163E-01 0.761E-01 DAV: 9 -0.495689920620E+03 0.38619E-02 -0.25316E-03 2400 0.117E-01 0.218E-01 DAV: 10 -0.495689904238E+03 0.16382E-04 -0.27580E-03 2304 0.510E-02 0.207E-01 DAV: 11 -0.495689962872E+03 -0.58634E-04 -0.25121E-03 2304 0.478E-02 0.238E-01 DAV: 12 -0.495690309018E+03 -0.34615E-03 -0.20399E-03 2464 0.393E-02 0.346E-01 DAV: 13 -0.495689697615E+03 0.61140E-03 -0.11757E-03 2208 0.315E-02 0.653E-02 DAV: 14 -0.495689733964E+03 -0.36350E-04 -0.28405E-04 1824 0.140E-02 0.904E-02 DAV: 15 -0.495689698779E+03 0.35185E-04 -0.49421E-05 1536 0.710E-03 0.382E-02 DAV: 16 -0.495689699545E+03 -0.76603E-06 -0.46413E-05 1536 0.689E-03 4 F= -.50065290E+03 E0= -.50061731E+03 d E =-.252491E+00 trial-energy change: -0.252491 1 .order -0.253459 -0.447795 -0.059123 step: 0.9974(harm= 0.9951) dis= 0.02485 next Energy= -500.657477 (dE=-0.257E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495691890282E+03 -0.21915E-02 -0.12349E+00 1856 0.264E+00 0.489E-01 DAV: 2 -0.495737330317E+03 -0.45440E-01 -0.43261E-02 2208 0.540E-01 0.186E+00 DAV: 3 -0.495694255138E+03 0.43075E-01 -0.53262E-02 2080 0.331E-01 0.372E-01 DAV: 4 -0.495696465091E+03 -0.22100E-02 -0.48185E-03 2272 0.133E-01 0.655E-01 DAV: 5 -0.495695719059E+03 0.74603E-03 -0.18070E-02 2336 0.891E-02 0.794E-01 DAV: 6 -0.495693900569E+03 0.18185E-02 -0.12449E-02 2432 0.602E-02 0.223E-01 DAV: 7 -0.495693806434E+03 0.94135E-04 -0.13932E-03 2080 0.487E-02 0.170E-01 DAV: 8 -0.495693796761E+03 0.96730E-05 -0.85415E-04 2368 0.337E-02 0.143E-01 DAV: 9 -0.495693691612E+03 0.10515E-03 -0.14054E-04 2080 0.237E-02 0.527E-02 DAV: 10 -0.495693681812E+03 0.98002E-05 -0.74987E-05 1472 0.101E-02 5 F= -.50065735E+03 E0= -.50062188E+03 d E =-.256940E+00 curvature: -0.65 expect dE=-0.556E+00 dE for cont linesearch -0.960E-06 trial: gam= 1.65850 g(F)= 0.859E+00 g(S)= 0.000E+00 ort =-0.100E-02 (trialstep = 0.222E+00) search vector abs. value= 0.271E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495822488831E+03 -0.12880E+00 -0.15535E+01 1792 0.925E+00 0.130E+00 DAV: 2 -0.496012135522E+03 -0.18965E+00 -0.47315E-01 2176 0.145E+00 0.299E+00 DAV: 3 -0.495863290593E+03 0.14884E+00 -0.61314E-02 2432 0.783E-01 0.172E+00 DAV: 4 -0.495856863071E+03 0.64275E-02 -0.14414E-01 2080 0.408E-01 0.151E+00 DAV: 5 -0.495876479358E+03 -0.19616E-01 -0.27526E-01 2400 0.294E-01 0.253E+00 DAV: 6 -0.495844708576E+03 0.31771E-01 -0.11634E-01 2400 0.208E-01 0.458E-01 DAV: 7 -0.495845453965E+03 -0.74539E-03 -0.15299E-02 2240 0.136E-01 0.564E-01 DAV: 8 -0.495846303485E+03 -0.84952E-03 -0.59758E-03 2368 0.121E-01 0.671E-01 DAV: 9 -0.495844039207E+03 0.22643E-02 -0.91054E-03 2144 0.829E-02 0.156E-01 DAV: 10 -0.495843898593E+03 0.14061E-03 -0.34691E-04 2208 0.346E-02 0.559E-02 DAV: 11 -0.495843893461E+03 0.51321E-05 -0.16916E-04 2144 0.185E-02 0.447E-02 DAV: 12 -0.495843917044E+03 -0.23583E-04 -0.19310E-04 1664 0.117E-02 0.736E-02 DAV: 13 -0.495843903690E+03 0.13354E-04 -0.43110E-05 1440 0.971E-03 0.292E-02 DAV: 14 -0.495843906920E+03 -0.32302E-05 -0.29952E-06 1472 0.435E-03 6 F= -.50080856E+03 E0= -.50077398E+03 d E =-.151202E+00 trial-energy change: -0.151202 1 .order -0.151293 -0.189988 -0.112598 step: 0.5442(harm= 0.5442) dis= 0.02951 next Energy= -500.890559 (dE=-0.233E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495879319143E+03 -0.35415E-01 -0.32873E+01 1792 0.135E+01 0.190E+00 DAV: 2 -0.496197068456E+03 -0.31775E+00 -0.96963E-01 2240 0.214E+00 0.322E+00 DAV: 3 -0.495947578721E+03 0.24949E+00 -0.19737E-01 2400 0.118E+00 0.190E+00 DAV: 4 -0.495978369259E+03 -0.30791E-01 -0.30160E-01 2176 0.589E-01 0.248E+00 DAV: 5 -0.495980017240E+03 -0.16480E-02 -0.15409E-01 2176 0.549E-01 0.349E+00 DAV: 6 -0.495959995219E+03 0.20022E-01 -0.22223E-01 2304 0.277E-01 0.238E+00 DAV: 7 -0.495926611375E+03 0.33384E-01 -0.70190E-02 2144 0.299E-01 0.613E-01 DAV: 8 -0.495935250964E+03 -0.86396E-02 -0.63743E-03 2272 0.205E-01 0.137E+00 DAV: 9 -0.495924667225E+03 0.10584E-01 -0.18496E-02 2144 0.139E-01 0.197E-01 DAV: 10 -0.495924767492E+03 -0.10027E-03 -0.10068E-03 2304 0.480E-02 0.168E-01 DAV: 11 -0.495924653601E+03 0.11389E-03 -0.53292E-04 2208 0.291E-02 0.524E-02 DAV: 12 -0.495924714316E+03 -0.60715E-04 -0.94887E-05 2304 0.152E-02 0.109E-01 DAV: 13 -0.495924781454E+03 -0.67138E-04 -0.31642E-05 1664 0.206E-02 0.147E-01 DAV: 14 -0.495924704773E+03 0.76681E-04 -0.17698E-05 1472 0.983E-03 0.424E-02 DAV: 15 -0.495924723320E+03 -0.18547E-04 -0.78925E-06 1536 0.511E-03 0.321E-03 DAV: 16 -0.495924752350E+03 -0.29030E-04 -0.39581E-06 1600 0.454E-03 0.259E-02 DAV: 17 -0.495924769570E+03 -0.17220E-04 -0.17698E-06 1536 0.374E-03 0.160E-03 DAV: 18 -0.495924789982E+03 -0.20411E-04 -0.25402E-06 1536 0.262E-03 0.458E-03 DAV: 19 -0.495924799004E+03 -0.90229E-05 -0.96590E-07 1504 0.166E-03 7 F= -.50089099E+03 E0= -.50085784E+03 d E =-.233637E+00 curvature: -0.86 expect dE=-0.346E+00 dE for cont linesearch -0.576E-05 trial: gam= 0.44954 g(F)= 0.402E+00 g(S)= 0.000E+00 ort = 0.426E-02 (trialstep = 0.286E+00) search vector abs. value= 0.954E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495997242180E+03 -0.72452E-01 -0.12688E+01 1792 0.845E+00 0.146E+00 DAV: 2 -0.496444376519E+03 -0.44713E+00 -0.42500E-01 2272 0.187E+00 0.704E+00 DAV: 3 -0.496011336285E+03 0.43304E+00 -0.19108E-01 2304 0.121E+00 0.544E-01 DAV: 4 -0.496014273309E+03 -0.29370E-02 -0.34593E-02 2304 0.341E-01 0.514E-01 DAV: 5 -0.496034794316E+03 -0.20521E-01 -0.13249E-01 2560 0.221E-01 0.222E+00 DAV: 6 -0.496015090488E+03 0.19704E-01 -0.62205E-02 2656 0.179E-01 0.734E-01 DAV: 7 -0.496012957001E+03 0.21335E-02 -0.13169E-02 2272 0.133E-01 0.203E-01 DAV: 8 -0.496012949269E+03 0.77318E-05 -0.25348E-03 2272 0.717E-02 0.152E-01 DAV: 9 -0.496012866324E+03 0.82945E-04 -0.44100E-04 2144 0.346E-02 0.716E-02 DAV: 10 -0.496012889684E+03 -0.23360E-04 -0.10707E-04 2176 0.200E-02 0.998E-02 DAV: 11 -0.496012891447E+03 -0.17633E-05 -0.24675E-05 1792 0.177E-02 8 F= -.50097820E+03 E0= -.50094569E+03 d E =-.872093E-01 trial-energy change: -0.087209 1 .order -0.087425 -0.115570 -0.059279 step: 0.6028(harm= 0.5875) dis= 0.02202 next Energy= -501.010705 (dE=-0.120E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496024411244E+03 -0.11522E-01 -0.15553E+01 1792 0.936E+00 0.159E+00 DAV: 2 -0.496517496840E+03 -0.49309E+00 -0.50186E-01 2240 0.201E+00 0.716E+00 DAV: 3 -0.496043121075E+03 0.47438E+00 -0.22832E-01 2272 0.128E+00 0.633E-01 DAV: 4 -0.496050311895E+03 -0.71908E-02 -0.50400E-02 2304 0.373E-01 0.133E+00 DAV: 5 -0.496060893308E+03 -0.10581E-01 -0.15912E-01 2496 0.209E-01 0.213E+00 DAV: 6 -0.496050636925E+03 0.10256E-01 -0.41552E-02 2496 0.228E-01 0.118E+00 DAV: 7 -0.496044239202E+03 0.63977E-02 -0.92224E-03 2304 0.184E-01 0.297E-01 DAV: 8 -0.496044162216E+03 0.76986E-04 -0.26511E-03 2304 0.916E-02 0.160E-01 DAV: 9 -0.496044003921E+03 0.15830E-03 -0.35255E-04 2208 0.387E-02 0.803E-02 DAV: 10 -0.496044113061E+03 -0.10914E-03 -0.10412E-04 2144 0.262E-02 0.173E-01 DAV: 11 -0.496044126122E+03 -0.13060E-04 -0.40031E-05 2048 0.294E-02 0.180E-01 DAV: 12 -0.496043971841E+03 0.15428E-03 -0.19869E-05 1568 0.162E-02 0.699E-03 DAV: 13 -0.496043973581E+03 -0.17398E-05 -0.38036E-06 1408 0.469E-03 9 F= -.50100818E+03 E0= -.50097566E+03 d E =-.117189E+00 curvature: -0.69 expect dE=-0.335E+00 dE for cont linesearch -0.180E-03 trial: gam= 1.26506 g(F)= 0.484E+00 g(S)= 0.000E+00 ort =-0.157E-01 (trialstep = 0.169E+00) search vector abs. value= 0.197E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496106682777E+03 -0.62711E-01 -0.85798E+00 1792 0.695E+00 0.107E+00 DAV: 2 -0.496423347978E+03 -0.31667E+00 -0.28939E-01 2304 0.154E+00 0.593E+00 DAV: 3 -0.496116509389E+03 0.30684E+00 -0.10462E-01 2304 0.101E+00 0.557E-01 DAV: 4 -0.496121994380E+03 -0.54850E-02 -0.30602E-02 2304 0.287E-01 0.110E+00 DAV: 5 -0.496120951763E+03 0.10426E-02 -0.10049E-01 2336 0.133E-01 0.953E-01 DAV: 6 -0.496117973433E+03 0.29783E-02 -0.15950E-02 2304 0.117E-01 0.271E-01 DAV: 7 -0.496117737022E+03 0.23641E-03 -0.49522E-03 2368 0.100E-01 0.183E-01 DAV: 8 -0.496117765923E+03 -0.28901E-04 -0.80857E-04 2400 0.555E-02 0.160E-01 DAV: 9 -0.496117796965E+03 -0.31042E-04 -0.12510E-04 2144 0.342E-02 0.199E-01 DAV: 10 -0.496117688347E+03 0.10862E-03 -0.43715E-05 2144 0.273E-02 0.122E-01 DAV: 11 -0.496117650930E+03 0.37417E-04 -0.21528E-05 1536 0.179E-02 0.828E-02 DAV: 12 -0.496117622612E+03 0.28318E-04 -0.73814E-06 1472 0.104E-02 0.252E-02 DAV: 13 -0.496117620795E+03 0.18166E-05 -0.28143E-06 1376 0.392E-03 10 F= -.50108041E+03 E0= -.50104813E+03 d E =-.722306E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.072231 1 .order -0.072219 -0.078544 -0.065894 step: 0.6766(harm= 1.0502) dis= 0.03314 next Energy= -501.252020 (dE=-0.244E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496158605876E+03 -0.40983E-01 -0.77280E+01 1792 0.209E+01 0.299E+00 DAV: 2 -0.497852007843E+03 -0.16934E+01 -0.23463E+00 2304 0.417E+00 0.107E+01 DAV: 3 -0.496267565520E+03 0.15844E+01 -0.41374E-01 2240 0.236E+00 0.159E+00 DAV: 4 -0.496286254434E+03 -0.18689E-01 -0.17128E-01 2304 0.786E-01 0.206E+00 DAV: 5 -0.496372949702E+03 -0.86695E-01 -0.43761E-02 2144 0.772E-01 0.243E+00 DAV: 6 -0.496348711180E+03 0.24239E-01 -0.10464E-01 2272 0.384E-01 0.336E+00 DAV: 7 -0.496320705999E+03 0.28005E-01 -0.25596E-01 2400 0.247E-01 0.297E+00 DAV: 8 -0.496261270399E+03 0.59436E-01 -0.52511E-02 2272 0.317E-01 0.446E-01 DAV: 9 -0.496267880963E+03 -0.66106E-02 -0.40788E-03 2208 0.172E-01 0.114E+00 DAV: 10 -0.496261521801E+03 0.63592E-02 -0.10865E-03 2176 0.128E-01 0.291E-01 DAV: 11 -0.496261721027E+03 -0.19923E-03 -0.23590E-04 2176 0.594E-02 0.360E-01 DAV: 12 -0.496261136880E+03 0.58415E-03 -0.12199E-04 2112 0.384E-02 0.649E-02 DAV: 13 -0.496261145367E+03 -0.84864E-05 -0.40337E-05 1920 0.175E-02 11 F= -.50121931E+03 E0= -.50118796E+03 d E =-.211135E+00 curvature: -1.83 expect dE=-0.517E+00 dE for cont linesearch -0.230E-01 ZBRENT: increasing intervall opt : 1.6914 next Energy= -501.143786 (dE=-0.136E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495710263450E+03 0.55087E+00 -0.30935E+02 1792 0.417E+01 0.560E+00 DAV: 2 -0.498252544911E+03 -0.25423E+01 -0.82995E+00 2240 0.701E+00 0.123E+01 DAV: 3 -0.496312189253E+03 0.19404E+01 -0.88066E-01 2176 0.338E+00 0.306E+00 DAV: 4 -0.496202472417E+03 0.10972E+00 -0.22899E-01 2080 0.128E+00 0.229E+00 DAV: 5 -0.496264183756E+03 -0.61711E-01 -0.58354E-01 2496 0.102E+00 0.252E+00 DAV: 6 -0.496208137992E+03 0.56046E-01 -0.90820E-02 2208 0.625E-01 0.183E+00 DAV: 7 -0.496188694912E+03 0.19443E-01 -0.25171E-02 2304 0.502E-01 0.208E+00 DAV: 8 -0.496182639455E+03 0.60555E-02 -0.62900E-02 2240 0.188E-01 0.181E+00 DAV: 9 -0.496172729018E+03 0.99104E-02 -0.24199E-02 2304 0.170E-01 0.500E-01 DAV: 10 -0.496176935175E+03 -0.42062E-02 -0.17222E-03 2208 0.144E-01 0.113E+00 DAV: 11 -0.496171484608E+03 0.54506E-02 -0.30328E-03 2208 0.955E-02 0.277E-01 DAV: 12 -0.496171650084E+03 -0.16548E-03 -0.42213E-04 2240 0.448E-02 0.289E-01 DAV: 13 -0.496171323699E+03 0.32638E-03 -0.45082E-05 2208 0.346E-02 0.138E-01 DAV: 14 -0.496171273916E+03 0.49783E-04 -0.20821E-05 1856 0.123E-02 0.798E-02 DAV: 15 -0.496171314464E+03 -0.40548E-04 -0.41244E-06 1568 0.606E-03 0.116E-01 DAV: 16 -0.496171275112E+03 0.39352E-04 -0.18662E-05 1792 0.105E-02 0.515E-02 DAV: 17 -0.496171267631E+03 0.74808E-05 -0.51936E-06 1536 0.509E-03 12 F= -.50111932E+03 E0= -.50108944E+03 d E =-.111140E+00 curvature: 6.00 expect dE= 0.887E+01 dE for cont linesearch 0.407E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9822 next Energy= -501.243394 (dE=-0.235E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496069307610E+03 0.10197E+00 -0.15089E+02 1792 0.291E+01 0.413E+00 DAV: 2 -0.497489315511E+03 -0.14200E+01 -0.87834E+00 2240 0.567E+00 0.560E+00 DAV: 3 -0.496490277290E+03 0.99904E+00 -0.68604E-01 2336 0.289E+00 0.312E+00 DAV: 4 -0.496459959541E+03 0.30318E-01 -0.46312E-01 2336 0.190E+00 0.313E+00 DAV: 5 -0.496295691512E+03 0.16427E+00 -0.11611E-01 2176 0.827E-01 0.152E+00 DAV: 6 -0.496381237999E+03 -0.85546E-01 -0.46542E-01 2368 0.410E-01 0.432E+00 DAV: 7 -0.496344227055E+03 0.37011E-01 -0.59423E-02 2240 0.368E-01 0.259E+00 DAV: 8 -0.496312690768E+03 0.31536E-01 -0.21685E-01 2208 0.536E-01 0.167E+00 DAV: 9 -0.496293920814E+03 0.18770E-01 -0.15484E-02 2144 0.353E-01 0.113E+00 DAV: 10 -0.496294727637E+03 -0.80682E-03 -0.10717E-02 2112 0.196E-01 0.101E+00 DAV: 11 -0.496289324785E+03 0.54029E-02 -0.13000E-03 2176 0.108E-01 0.267E-01 DAV: 12 -0.496290244648E+03 -0.91986E-03 -0.31758E-04 2144 0.378E-02 0.507E-01 DAV: 13 -0.496290288955E+03 -0.44307E-04 -0.46607E-04 2272 0.820E-02 0.495E-01 DAV: 14 -0.496289067069E+03 0.12219E-02 -0.15248E-04 2112 0.468E-02 0.164E-02 DAV: 15 -0.496289092242E+03 -0.25172E-04 -0.40635E-05 2176 0.134E-02 0.406E-02 DAV: 16 -0.496289107917E+03 -0.15675E-04 -0.79734E-06 1536 0.515E-03 0.550E-02 DAV: 17 -0.496289106174E+03 0.17432E-05 -0.34318E-06 1504 0.806E-03 13 F= -.50124430E+03 E0= -.50121299E+03 d E =-.236116E+00 curvature: -0.35 expect dE=-0.158E+00 dE for cont linesearch -0.567E-05 trial: gam= 0.78536 g(F)= 0.446E+00 g(S)= 0.000E+00 ort = 0.561E-02 (trialstep = 0.332E+00) search vector abs. value= 0.167E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496349441214E+03 -0.60333E-01 -0.25815E+01 1792 0.120E+01 0.183E+00 DAV: 2 -0.496603389473E+03 -0.25395E+00 -0.66870E-01 2112 0.202E+00 0.278E+00 DAV: 3 -0.496399042292E+03 0.20435E+00 -0.17587E-01 2272 0.107E+00 0.126E+00 DAV: 4 -0.496435744511E+03 -0.36702E-01 -0.63005E-02 2144 0.518E-01 0.210E+00 DAV: 5 -0.496476699076E+03 -0.40955E-01 -0.17859E-01 2464 0.620E-01 0.401E+00 DAV: 6 -0.496454649256E+03 0.22050E-01 -0.22250E-01 2432 0.316E-01 0.285E+00 DAV: 7 -0.496394327504E+03 0.60322E-01 -0.20456E-02 2144 0.276E-01 0.101E+00 DAV: 8 -0.496412431241E+03 -0.18104E-01 -0.14388E-02 2368 0.175E-01 0.200E+00 DAV: 9 -0.496390790423E+03 0.21641E-01 -0.41694E-02 2112 0.169E-01 0.362E-01 DAV: 10 -0.496391526648E+03 -0.73623E-03 -0.13906E-03 2208 0.632E-02 0.470E-01 DAV: 11 -0.496390588026E+03 0.93862E-03 -0.11341E-03 2240 0.489E-02 0.590E-02 DAV: 12 -0.496390665227E+03 -0.77201E-04 -0.13577E-04 2048 0.244E-02 0.135E-01 DAV: 13 -0.496390597304E+03 0.67924E-04 -0.55699E-05 1888 0.164E-02 0.493E-02 DAV: 14 -0.496390589413E+03 0.78906E-05 -0.15652E-05 1472 0.699E-03 14 F= -.50134535E+03 E0= -.50131483E+03 d E =-.101058E+00 trial-energy change: -0.101058 1 .order -0.101292 -0.149363 -0.053221 step: 0.5154(harm= 0.5154) dis= 0.02293 next Energy= -501.360318 (dE=-0.116E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496393308538E+03 -0.27112E-02 -0.79080E+00 1792 0.666E+00 0.102E+00 DAV: 2 -0.496499568596E+03 -0.10626E+00 -0.19682E-01 2176 0.110E+00 0.222E+00 DAV: 3 -0.496412370818E+03 0.87198E-01 -0.27665E-02 2400 0.588E-01 0.117E+00 DAV: 4 -0.496418704642E+03 -0.63338E-02 -0.26114E-02 2208 0.307E-01 0.143E+00 DAV: 5 -0.496427648686E+03 -0.89440E-02 -0.65183E-02 2528 0.300E-01 0.251E+00 DAV: 6 -0.496416163455E+03 0.11485E-01 -0.84348E-02 2400 0.168E-01 0.152E+00 DAV: 7 -0.496407540753E+03 0.86227E-02 -0.41606E-02 2112 0.179E-01 0.594E-01 DAV: 8 -0.496412556721E+03 -0.50160E-02 -0.23151E-03 2176 0.149E-01 0.118E+00 DAV: 9 -0.496407826155E+03 0.47306E-02 -0.33261E-03 1984 0.552E-02 0.656E-01 DAV: 10 -0.496406428319E+03 0.13978E-02 -0.14507E-04 2208 0.323E-02 0.340E-01 DAV: 11 -0.496405918621E+03 0.50970E-03 -0.56644E-05 2240 0.288E-02 0.309E-02 DAV: 12 -0.496405926694E+03 -0.80727E-05 -0.27354E-05 1920 0.128E-02 15 F= -.50136043E+03 E0= -.50133012E+03 d E =-.116136E+00 curvature: -0.96 expect dE=-0.218E+00 dE for cont linesearch -0.117E-04 trial: gam= 0.50996 g(F)= 0.228E+00 g(S)= 0.000E+00 ort = 0.453E-02 (trialstep = 0.368E+00) search vector abs. value= 0.667E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496443749684E+03 -0.37831E-01 -0.13909E+01 1792 0.879E+00 0.156E+00 DAV: 2 -0.496600589954E+03 -0.15684E+00 -0.37282E-01 2336 0.140E+00 0.285E+00 DAV: 3 -0.496518193755E+03 0.82396E-01 -0.39127E-01 2400 0.865E-01 0.207E+00 DAV: 4 -0.496468561424E+03 0.49632E-01 -0.19038E-02 2176 0.429E-01 0.720E-01 DAV: 5 -0.496469965916E+03 -0.14045E-02 -0.30962E-02 2272 0.227E-01 0.909E-01 DAV: 6 -0.496485284979E+03 -0.15319E-01 -0.17577E-01 2432 0.207E-01 0.180E+00 DAV: 7 -0.496466000112E+03 0.19285E-01 -0.28636E-02 2592 0.180E-01 0.122E-01 DAV: 8 -0.496466116086E+03 -0.11597E-03 -0.12858E-03 2144 0.644E-02 0.166E-01 DAV: 9 -0.496466283248E+03 -0.16716E-03 -0.22139E-04 2240 0.396E-02 0.242E-01 DAV: 10 -0.496467113275E+03 -0.83003E-03 -0.16792E-04 2144 0.562E-02 0.488E-01 DAV: 11 -0.496466179848E+03 0.93343E-03 -0.46978E-05 2048 0.273E-02 0.203E-01 DAV: 12 -0.496466020772E+03 0.15908E-03 -0.32946E-05 1824 0.148E-02 0.695E-02 DAV: 13 -0.496466004613E+03 0.16159E-04 -0.90276E-06 1408 0.768E-03 0.184E-02 DAV: 14 -0.496466005990E+03 -0.13766E-05 -0.18783E-06 1408 0.298E-03 16 F= -.50142121E+03 E0= -.50139123E+03 d E =-.607824E-01 trial-energy change: -0.060782 1 .order -0.060833 -0.084903 -0.036762 step: 0.6499(harm= 0.6499) dis= 0.01960 next Energy= -501.435301 (dE=-0.749E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496466408166E+03 -0.40355E-03 -0.81108E+00 1792 0.671E+00 0.118E+00 DAV: 2 -0.496548807805E+03 -0.82400E-01 -0.21067E-01 2304 0.103E+00 0.269E+00 DAV: 3 -0.496515613267E+03 0.33195E-01 -0.29852E-01 2176 0.583E-01 0.189E+00 DAV: 4 -0.496480670802E+03 0.34942E-01 -0.12642E-02 2080 0.314E-01 0.475E-01 DAV: 5 -0.496480023109E+03 0.64769E-03 -0.12246E-02 2304 0.161E-01 0.361E-01 DAV: 6 -0.496486073285E+03 -0.60502E-02 -0.31617E-02 2400 0.136E-01 0.130E+00 DAV: 7 -0.496479606175E+03 0.64671E-02 -0.35438E-02 2400 0.999E-02 0.197E-01 DAV: 8 -0.496479486618E+03 0.11956E-03 -0.12101E-03 2144 0.396E-02 0.563E-02 DAV: 9 -0.496479489891E+03 -0.32729E-05 -0.67456E-05 2048 0.167E-02 17 F= -.50143528E+03 E0= -.50140588E+03 d E =-.748535E-01 curvature: -0.94 expect dE=-0.232E+00 dE for cont linesearch -0.425E-08 trial: gam= 1.10151 g(F)= 0.247E+00 g(S)= 0.000E+00 ort = 0.549E-04 (trialstep = 0.268E+00) search vector abs. value= 0.106E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496519944157E+03 -0.40458E-01 -0.87543E+00 1792 0.701E+00 0.713E-01 DAV: 2 -0.496536076312E+03 -0.16132E-01 -0.18864E-01 2176 0.947E-01 0.433E-01 DAV: 3 -0.496535105601E+03 0.97071E-03 -0.17939E-02 2400 0.225E-01 0.421E-01 DAV: 4 -0.496546014750E+03 -0.10909E-01 -0.63224E-02 2304 0.166E-01 0.186E+00 DAV: 5 -0.496534948722E+03 0.11066E-01 -0.71988E-03 2272 0.139E-01 0.467E-01 DAV: 6 -0.496538492969E+03 -0.35442E-02 -0.97270E-03 2240 0.115E-01 0.108E+00 DAV: 7 -0.496533895383E+03 0.45976E-02 -0.55216E-03 2240 0.115E-01 0.128E-01 DAV: 8 -0.496533874443E+03 0.20940E-04 -0.52593E-04 2144 0.488E-02 0.270E-02 DAV: 9 -0.496533868813E+03 0.56296E-05 -0.54891E-05 2272 0.176E-02 18 F= -.50149075E+03 E0= -.50146133E+03 d E =-.554668E-01 trial-energy change: -0.055467 1 .order -0.055486 -0.066160 -0.044812 step: 0.8316(harm= 0.8316) dis= 0.03008 next Energy= -501.537805 (dE=-0.103E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496515657248E+03 0.18217E-01 -0.38546E+01 1792 0.147E+01 0.150E+00 DAV: 2 -0.496590129001E+03 -0.74472E-01 -0.83169E-01 2176 0.199E+00 0.126E+00 DAV: 3 -0.496689485659E+03 -0.99357E-01 -0.60734E-02 2400 0.764E-01 0.207E+00 DAV: 4 -0.496586191173E+03 0.10329E+00 -0.37285E-02 2336 0.539E-01 0.117E+00 DAV: 5 -0.496620763427E+03 -0.34572E-01 -0.16230E-01 2400 0.343E-01 0.324E+00 DAV: 6 -0.496589279345E+03 0.31484E-01 -0.63493E-02 2432 0.288E-01 0.161E+00 DAV: 7 -0.496607132162E+03 -0.17853E-01 -0.76131E-02 2368 0.372E-01 0.170E+00 DAV: 8 -0.496586223110E+03 0.20909E-01 -0.53541E-03 2336 0.327E-01 0.140E+00 DAV: 9 -0.496577559187E+03 0.86639E-02 -0.87872E-03 2080 0.118E-01 0.252E-01 DAV: 10 -0.496578701553E+03 -0.11424E-02 -0.35497E-04 2176 0.397E-02 0.546E-01 DAV: 11 -0.496577423150E+03 0.12784E-02 -0.29157E-04 2432 0.582E-02 0.132E-01 DAV: 12 -0.496577364431E+03 0.58719E-04 -0.11537E-04 2016 0.240E-02 0.508E-02 DAV: 13 -0.496577354798E+03 0.96334E-05 -0.12552E-05 1536 0.841E-03 19 F= -.50153697E+03 E0= -.50150800E+03 d E =-.101681E+00 curvature: -1.78 expect dE=-0.389E+00 dE for cont linesearch -0.100E-04 trial: gam= 0.86484 g(F)= 0.218E+00 g(S)= 0.000E+00 ort =-0.244E-02 (trialstep = 0.381E+00) search vector abs. value= 0.100E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496598863795E+03 -0.21499E-01 -0.15233E+01 1792 0.925E+00 0.181E+00 DAV: 2 -0.496861984812E+03 -0.26312E+00 -0.43544E-01 2272 0.168E+00 0.368E+00 DAV: 3 -0.496639963309E+03 0.22202E+00 -0.31785E-01 2304 0.998E-01 0.160E+00 DAV: 4 -0.496668681187E+03 -0.28718E-01 -0.31841E-02 2112 0.462E-01 0.283E+00 DAV: 5 -0.496690836455E+03 -0.22155E-01 -0.44688E-01 2528 0.385E-01 0.380E+00 DAV: 6 -0.496674586982E+03 0.16249E-01 -0.32779E-01 2560 0.495E-01 0.186E+00 DAV: 7 -0.496642628751E+03 0.31958E-01 -0.62904E-03 2144 0.226E-01 0.154E+00 DAV: 8 -0.496624506062E+03 0.18123E-01 -0.22149E-03 2304 0.179E-01 0.323E-01 DAV: 9 -0.496624785240E+03 -0.27918E-03 -0.21726E-03 2176 0.635E-02 0.313E-01 DAV: 10 -0.496624460478E+03 0.32476E-03 -0.26786E-04 2176 0.414E-02 0.207E-01 DAV: 11 -0.496624305696E+03 0.15478E-03 -0.55658E-04 2016 0.285E-02 0.756E-02 DAV: 12 -0.496624310446E+03 -0.47506E-05 -0.45297E-05 2112 0.118E-02 20 F= -.50158523E+03 E0= -.50155670E+03 d E =-.482610E-01 trial-energy change: -0.048261 1 .order -0.048456 -0.082313 -0.014599 step: 0.4649(harm= 0.4631) dis= 0.01411 next Energy= -501.586833 (dE=-0.499E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496624236078E+03 0.69618E-04 -0.73923E-01 1792 0.204E+00 0.405E-01 DAV: 2 -0.496664852327E+03 -0.40616E-01 -0.23493E-02 2240 0.406E-01 0.257E+00 DAV: 3 -0.496625637971E+03 0.39214E-01 -0.98827E-02 2112 0.267E-01 0.373E-01 DAV: 4 -0.496626321293E+03 -0.68332E-03 -0.54065E-03 2272 0.928E-02 0.511E-01 DAV: 5 -0.496626491988E+03 -0.17070E-03 -0.26864E-02 2528 0.634E-02 0.557E-01 DAV: 6 -0.496625636206E+03 0.85578E-03 -0.40010E-03 2400 0.596E-02 0.211E-01 DAV: 7 -0.496625442919E+03 0.19329E-03 -0.26823E-04 2112 0.313E-02 0.521E-02 DAV: 8 -0.496625433348E+03 0.95709E-05 -0.47474E-05 2240 0.130E-02 21 F= -.50158666E+03 E0= -.50155769E+03 d E =-.496905E-01 curvature: -1.08 expect dE=-0.141E+00 dE for cont linesearch -0.915E-05 trial: gam= 0.59886 g(F)= 0.131E+00 g(S)= 0.000E+00 ort =-0.292E-02 (trialstep = 0.398E+00) search vector abs. value= 0.488E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496652315197E+03 -0.26872E-01 -0.84510E+00 1792 0.692E+00 0.158E+00 DAV: 2 -0.497140060646E+03 -0.48775E+00 -0.31849E-01 2240 0.169E+00 0.758E+00 DAV: 3 -0.496660458701E+03 0.47960E+00 -0.37172E-01 2336 0.122E+00 0.813E-01 DAV: 4 -0.496668289826E+03 -0.78311E-02 -0.26203E-02 2240 0.323E-01 0.117E+00 DAV: 5 -0.496694979546E+03 -0.26690E-01 -0.15068E-01 2720 0.289E-01 0.236E+00 DAV: 6 -0.496677076071E+03 0.17903E-01 -0.11383E-02 2688 0.268E-01 0.145E+00 DAV: 7 -0.496662266711E+03 0.14809E-01 -0.38053E-03 2272 0.180E-01 0.242E-01 DAV: 8 -0.496662200090E+03 0.66621E-04 -0.16450E-03 2176 0.614E-02 0.113E-01 DAV: 9 -0.496662268683E+03 -0.68593E-04 -0.40461E-04 2048 0.312E-02 0.157E-01 DAV: 10 -0.496662285669E+03 -0.16986E-04 -0.22156E-04 2016 0.282E-02 0.174E-01 DAV: 11 -0.496662168036E+03 0.11763E-03 -0.19685E-05 1600 0.208E-02 0.719E-02 DAV: 12 -0.496662146343E+03 0.21693E-04 -0.17214E-05 1408 0.795E-03 0.783E-03 DAV: 13 -0.496662147133E+03 -0.78975E-06 -0.38155E-06 1472 0.407E-03 22 F= -.50162622E+03 E0= -.50159742E+03 d E =-.395617E-01 trial-energy change: -0.039562 1 .order -0.039383 -0.051571 -0.027195 step: 0.8052(harm= 0.8415) dis= 0.02017 next Energy= -501.640340 (dE=-0.537E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496663609641E+03 -0.14633E-02 -0.88756E+00 1792 0.709E+00 0.163E+00 DAV: 2 -0.497164074763E+03 -0.50047E+00 -0.33101E-01 2240 0.172E+00 0.765E+00 DAV: 3 -0.496672819420E+03 0.49126E+00 -0.39476E-01 2336 0.123E+00 0.842E-01 DAV: 4 -0.496680252385E+03 -0.74330E-02 -0.23973E-02 2240 0.333E-01 0.114E+00 DAV: 5 -0.496691216498E+03 -0.10964E-01 -0.28953E-02 2464 0.307E-01 0.147E+00 DAV: 6 -0.496686063202E+03 0.51533E-02 -0.70363E-02 2432 0.166E-01 0.134E+00 DAV: 7 -0.496673939165E+03 0.12124E-01 -0.90733E-03 2208 0.159E-01 0.211E-01 DAV: 8 -0.496673931980E+03 0.71845E-05 -0.19641E-03 2176 0.531E-02 0.108E-01 DAV: 9 -0.496673964348E+03 -0.32367E-04 -0.16693E-03 2208 0.273E-02 0.143E-01 DAV: 10 -0.496673898338E+03 0.66010E-04 -0.59847E-04 2176 0.162E-02 0.541E-02 DAV: 11 -0.496673891592E+03 0.67461E-05 -0.22493E-05 1568 0.977E-03 23 F= -.50164101E+03 E0= -.50161228E+03 d E =-.543534E-01 curvature: -1.57 expect dE=-0.387E+00 dE for cont linesearch -0.263E-04 trial: gam= 1.81864 g(F)= 0.246E+00 g(S)= 0.000E+00 ort = 0.286E-02 (trialstep = 0.125E+00) search vector abs. value= 0.187E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496697329366E+03 -0.23431E-01 -0.23869E+00 1792 0.370E+00 0.462E-01 DAV: 2 -0.496767554118E+03 -0.70225E-01 -0.60404E-02 2304 0.629E-01 0.290E+00 DAV: 3 -0.496701170773E+03 0.66383E-01 -0.11841E-01 2080 0.353E-01 0.375E-01 DAV: 4 -0.496705299326E+03 -0.41286E-02 -0.25470E-02 2208 0.144E-01 0.109E+00 DAV: 5 -0.496701399110E+03 0.39002E-02 -0.37147E-02 2368 0.928E-02 0.353E-01 DAV: 6 -0.496701069597E+03 0.32951E-03 -0.29524E-03 2208 0.671E-02 0.182E-01 DAV: 7 -0.496700953536E+03 0.11606E-03 -0.49587E-04 2304 0.446E-02 0.658E-02 DAV: 8 -0.496700943752E+03 0.97837E-05 -0.59687E-05 2240 0.187E-02 24 F= -.50167094E+03 E0= -.50164235E+03 d E =-.299299E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.029930 1 .order -0.029854 -0.031429 -0.028280 step: 0.5001(harm= 1.2478) dis= 0.02529 next Energy= -501.748403 (dE=-0.107E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496730034205E+03 -0.29081E-01 -0.21489E+01 1792 0.111E+01 0.133E+00 DAV: 2 -0.497001818483E+03 -0.27178E+00 -0.51506E-01 2304 0.180E+00 0.351E+00 DAV: 3 -0.496768164919E+03 0.23365E+00 -0.23771E-01 2208 0.921E-01 0.965E-01 DAV: 4 -0.496776305309E+03 -0.81404E-02 -0.22256E-02 2176 0.350E-01 0.169E+00 DAV: 5 -0.496780991379E+03 -0.46861E-02 -0.80585E-02 2560 0.305E-01 0.155E+00 DAV: 6 -0.496779164528E+03 0.18269E-02 -0.91507E-02 2592 0.219E-01 0.144E+00 DAV: 7 -0.496763413214E+03 0.15751E-01 -0.81379E-03 2400 0.216E-01 0.136E-01 DAV: 8 -0.496764250317E+03 -0.83710E-03 -0.18617E-03 2240 0.750E-02 0.359E-01 DAV: 9 -0.496763711762E+03 0.53855E-03 -0.31329E-04 1984 0.464E-02 0.188E-01 DAV: 10 -0.496763604379E+03 0.10738E-03 -0.43373E-05 1984 0.173E-02 0.993E-02 DAV: 11 -0.496763747034E+03 -0.14266E-03 -0.33363E-05 1664 0.145E-02 0.198E-01 DAV: 12 -0.496763561446E+03 0.18559E-03 -0.16608E-05 1472 0.167E-02 0.120E-02 DAV: 13 -0.496763565587E+03 -0.41409E-05 -0.78421E-06 1440 0.604E-03 25 F= -.50174233E+03 E0= -.50171412E+03 d E =-.101321E+00 curvature: -2.58 expect dE=-0.379E+00 dE for cont linesearch -0.327E-01 ZBRENT: increasing intervall opt : 1.2502 next Energy= -501.803621 (dE=-0.163E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496666517288E+03 0.97044E-01 -0.86007E+01 1792 0.222E+01 0.259E+00 DAV: 2 -0.497361594634E+03 -0.69508E+00 -0.20167E+00 2272 0.346E+00 0.811E+00 DAV: 3 -0.496845977940E+03 0.51562E+00 -0.91416E-01 2176 0.159E+00 0.194E+00 DAV: 4 -0.496808212591E+03 0.37765E-01 -0.66510E-02 2176 0.636E-01 0.792E-01 DAV: 5 -0.496812288193E+03 -0.40756E-02 -0.42102E-02 2304 0.402E-01 0.108E+00 DAV: 6 -0.496854212427E+03 -0.41924E-01 -0.28841E-01 2624 0.374E-01 0.286E+00 DAV: 7 -0.496805733161E+03 0.48479E-01 -0.31600E-02 2720 0.280E-01 0.135E-01 DAV: 8 -0.496806138606E+03 -0.40545E-03 -0.21642E-03 2144 0.808E-02 0.165E-01 DAV: 9 -0.496806294335E+03 -0.15573E-03 -0.58174E-04 2176 0.456E-02 0.235E-01 DAV: 10 -0.496806719474E+03 -0.42514E-03 -0.47948E-04 2080 0.559E-02 0.385E-01 DAV: 11 -0.496806059353E+03 0.66012E-03 -0.75225E-05 2048 0.298E-02 0.738E-02 DAV: 12 -0.496806051908E+03 0.74447E-05 -0.33586E-05 2112 0.116E-02 26 F= -.50180240E+03 E0= -.50177450E+03 d E =-.161392E+00 curvature: -4.84 expect dE=-0.209E+01 dE for cont linesearch -0.194E-04 trial: gam= 1.77000 g(F)= 0.433E+00 g(S)= 0.000E+00 ort = 0.274E-02 (trialstep = 0.104E+00) search vector abs. value= 0.630E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496832628041E+03 -0.26569E-01 -0.55266E+00 1792 0.566E+00 0.765E-01 DAV: 2 -0.496866210382E+03 -0.33582E-01 -0.11797E-01 2144 0.786E-01 0.228E+00 DAV: 3 -0.496852873041E+03 0.13337E-01 -0.11352E-01 2208 0.322E-01 0.124E+00 DAV: 4 -0.496842861596E+03 0.10011E-01 -0.36316E-03 2048 0.166E-01 0.477E-01 DAV: 5 -0.496841942110E+03 0.91949E-03 -0.24204E-03 2304 0.114E-01 0.181E-01 DAV: 6 -0.496844965559E+03 -0.30234E-02 -0.16793E-02 2400 0.811E-02 0.932E-01 DAV: 7 -0.496841884562E+03 0.30810E-02 -0.70239E-03 2432 0.590E-02 0.772E-02 DAV: 8 -0.496841876907E+03 0.76540E-05 -0.11171E-04 2112 0.180E-02 0.357E-02 DAV: 9 -0.496841876147E+03 0.75999E-06 -0.12184E-05 1824 0.840E-03 27 F= -.50184299E+03 E0= -.50181572E+03 d E =-.405889E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.040589 1 .order -0.040556 -0.045494 -0.035618 step: 0.4156(harm= 0.4786) dis= 0.03874 next Energy= -501.907185 (dE=-0.105E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496804943800E+03 0.36933E-01 -0.49762E+01 1792 0.170E+01 0.227E+00 DAV: 2 -0.496996744528E+03 -0.19180E+00 -0.10768E+00 2240 0.235E+00 0.342E+00 DAV: 3 -0.496988462457E+03 0.82821E-02 -0.77588E-01 2528 0.106E+00 0.192E+00 DAV: 4 -0.496941461827E+03 0.47001E-01 -0.32334E-02 2144 0.446E-01 0.157E+00 DAV: 5 -0.496897820009E+03 0.43642E-01 -0.26472E-02 2304 0.564E-01 0.152E+00 DAV: 6 -0.496898882431E+03 -0.10624E-02 -0.10429E-01 2304 0.228E-01 0.164E+00 DAV: 7 -0.496898754997E+03 0.12743E-03 -0.10437E-02 2400 0.228E-01 0.101E+00 DAV: 8 -0.496892052315E+03 0.67027E-02 -0.15433E-03 2048 0.177E-01 0.673E-01 DAV: 9 -0.496891451623E+03 0.60069E-03 -0.71061E-04 2176 0.502E-02 0.540E-01 DAV: 10 -0.496892493899E+03 -0.10423E-02 -0.26973E-04 2112 0.375E-02 0.720E-01 DAV: 11 -0.496890221544E+03 0.22724E-02 -0.47480E-04 2240 0.739E-02 0.121E-01 DAV: 12 -0.496890229477E+03 -0.79336E-05 -0.10250E-04 2048 0.229E-02 0.917E-02 DAV: 13 -0.496890210922E+03 0.18555E-04 -0.66632E-06 1568 0.626E-03 0.667E-02 DAV: 14 -0.496890191206E+03 0.19716E-04 -0.67491E-06 1536 0.773E-03 0.425E-03 DAV: 15 -0.496890194651E+03 -0.34449E-05 -0.27479E-06 1440 0.417E-03 28 F= -.50190487E+03 E0= -.50187841E+03 d E =-.102469E+00 curvature: -3.35 expect dE=-0.566E+00 dE for cont linesearch -0.130E-02 ZBRENT: extrapolating opt : 0.4681 next Energy= -501.906171 (dE=-0.104E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496886897894E+03 0.32933E-02 -0.14165E+00 1792 0.286E+00 0.389E-01 DAV: 2 -0.496891548127E+03 -0.46502E-02 -0.29817E-02 2208 0.389E-01 0.693E-01 DAV: 3 -0.496896155876E+03 -0.46077E-02 -0.20702E-03 2336 0.167E-01 0.979E-01 DAV: 4 -0.496889463635E+03 0.66922E-02 -0.10051E-03 2208 0.106E-01 0.231E-01 DAV: 5 -0.496889954937E+03 -0.49130E-03 -0.31580E-03 2240 0.680E-02 0.439E-01 DAV: 6 -0.496889351671E+03 0.60327E-03 -0.65768E-03 2240 0.416E-02 0.150E-01 DAV: 7 -0.496889277878E+03 0.73793E-04 -0.29958E-04 2080 0.207E-02 0.418E-02 DAV: 8 -0.496889273324E+03 0.45542E-05 -0.17431E-05 1856 0.867E-03 29 F= -.50190610E+03 E0= -.50187983E+03 d E =-.103701E+00 curvature: -3.35 expect dE=-0.676E+00 dE for cont linesearch -0.671E-05 trial: gam= 0.37196 g(F)= 0.202E+00 g(S)= 0.000E+00 ort =-0.355E-02 (trialstep = 0.177E+00) search vector abs. value= 0.107E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496913260505E+03 -0.23983E-01 -0.26973E+00 1792 0.391E+00 0.565E-01 DAV: 2 -0.496992016279E+03 -0.78756E-01 -0.60985E-02 2048 0.654E-01 0.322E+00 DAV: 3 -0.496918121915E+03 0.73894E-01 -0.16348E-01 1952 0.369E-01 0.471E-01 DAV: 4 -0.496917594095E+03 0.52782E-03 -0.26296E-03 2240 0.121E-01 0.165E-01 DAV: 5 -0.496921659090E+03 -0.40650E-02 -0.19657E-02 2688 0.953E-02 0.100E+00 DAV: 6 -0.496917646271E+03 0.40128E-02 -0.89456E-03 2656 0.780E-02 0.187E-01 DAV: 7 -0.496917487889E+03 0.15838E-03 -0.23578E-04 2112 0.357E-02 0.202E-02 DAV: 8 -0.496917490774E+03 -0.28847E-05 -0.32373E-05 2080 0.134E-02 30 F= -.50193731E+03 E0= -.50191120E+03 d E =-.312042E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.031204 1 .order -0.031163 -0.035465 -0.026861 step: 0.7069(harm= 0.7285) dis= 0.02222 next Energy= -501.979197 (dE=-0.731E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496913826947E+03 0.36609E-02 -0.24249E+01 1792 0.117E+01 0.165E+00 DAV: 2 -0.497218833220E+03 -0.30501E+00 -0.52609E-01 2176 0.184E+00 0.372E+00 DAV: 3 -0.496968572511E+03 0.25026E+00 -0.36578E-01 2240 0.994E-01 0.128E+00 DAV: 4 -0.496957728680E+03 0.10844E-01 -0.20231E-02 2144 0.363E-01 0.113E+00 DAV: 5 -0.496970801089E+03 -0.13072E-01 -0.21192E-01 2560 0.239E-01 0.190E+00 DAV: 6 -0.496972518280E+03 -0.17172E-02 -0.13038E-02 2368 0.286E-01 0.122E+00 DAV: 7 -0.496953205946E+03 0.19312E-01 -0.32925E-03 2272 0.209E-01 0.347E-01 DAV: 8 -0.496952788065E+03 0.41788E-03 -0.10283E-03 2208 0.795E-02 0.209E-01 DAV: 9 -0.496952608100E+03 0.17996E-03 -0.12250E-04 2048 0.300E-02 0.523E-02 DAV: 10 -0.496953035711E+03 -0.42761E-03 -0.23329E-05 1664 0.237E-02 0.297E-01 DAV: 11 -0.496952639643E+03 0.39607E-03 -0.12597E-04 2048 0.376E-02 0.844E-02 DAV: 12 -0.496952644255E+03 -0.46126E-05 -0.88037E-05 2016 0.162E-02 31 F= -.50198096E+03 E0= -.50195630E+03 d E =-.748559E-01 curvature: -1.94 expect dE=-0.462E+00 dE for cont linesearch -0.424E-03 trial: gam= 1.14032 g(F)= 0.238E+00 g(S)= 0.000E+00 ort = 0.153E-01 (trialstep = 0.182E+00) search vector abs. value= 0.167E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496983052976E+03 -0.30413E-01 -0.47444E+00 1856 0.514E+00 0.606E-01 DAV: 2 -0.497028077581E+03 -0.45025E-01 -0.93308E-02 2176 0.741E-01 0.276E+00 DAV: 3 -0.496993653541E+03 0.34424E-01 -0.13018E-01 2112 0.305E-01 0.712E-01 DAV: 4 -0.496990630124E+03 0.30234E-02 -0.16635E-03 2144 0.118E-01 0.198E-01 DAV: 5 -0.496995213612E+03 -0.45835E-02 -0.13250E-02 2336 0.127E-01 0.107E+00 DAV: 6 -0.496990522584E+03 0.46910E-02 -0.12656E-02 2336 0.862E-02 0.101E-01 DAV: 7 -0.496990506061E+03 0.16523E-04 -0.18334E-04 2048 0.225E-02 0.412E-02 DAV: 8 -0.496990502271E+03 0.37904E-05 -0.28610E-05 2144 0.120E-02 32 F= -.50202180E+03 E0= -.50199664E+03 d E =-.408386E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.040839 1 .order -0.040962 -0.046433 -0.035490 step: 0.7274(harm= 0.7716) dis= 0.03843 next Energy= -502.079466 (dE=-0.985E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496968301083E+03 0.22205E-01 -0.42705E+01 1792 0.154E+01 0.182E+00 DAV: 2 -0.497238522710E+03 -0.27022E+00 -0.84967E-01 2176 0.222E+00 0.370E+00 DAV: 3 -0.497072176528E+03 0.16635E+00 -0.49166E-01 2176 0.975E-01 0.138E+00 DAV: 4 -0.497040365796E+03 0.31811E-01 -0.19316E-02 2080 0.378E-01 0.855E-01 DAV: 5 -0.497084064842E+03 -0.43699E-01 -0.18787E-01 2400 0.362E-01 0.312E+00 DAV: 6 -0.497043494856E+03 0.40570E-01 -0.27759E-02 2400 0.321E-01 0.131E+00 DAV: 7 -0.497039043225E+03 0.44516E-02 -0.35423E-03 2080 0.195E-01 0.612E-01 DAV: 8 -0.497037919672E+03 0.11236E-02 -0.77830E-04 2016 0.121E-01 0.557E-01 DAV: 9 -0.497036626734E+03 0.12929E-02 -0.22123E-04 2048 0.448E-02 0.210E-01 DAV: 10 -0.497036592306E+03 0.34428E-04 -0.87400E-05 2176 0.200E-02 0.181E-01 DAV: 11 -0.497036429740E+03 0.16257E-03 -0.14243E-05 1536 0.152E-02 0.207E-02 DAV: 12 -0.497036437777E+03 -0.80369E-05 -0.69131E-06 1568 0.715E-03 33 F= -.50207618E+03 E0= -.50205162E+03 d E =-.952205E-01 curvature: -2.50 expect dE=-0.516E+00 dE for cont linesearch -0.212E-05 trial: gam= 1.00477 g(F)= 0.206E+00 g(S)= 0.000E+00 ort = 0.119E-02 (trialstep = 0.256E+00) search vector abs. value= 0.189E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497058049998E+03 -0.21620E-01 -0.10892E+01 1792 0.781E+00 0.867E-01 DAV: 2 -0.497149440330E+03 -0.91390E-01 -0.21736E-01 2080 0.111E+00 0.341E+00 DAV: 3 -0.497082582999E+03 0.66857E-01 -0.24598E-01 1984 0.449E-01 0.934E-01 DAV: 4 -0.497076065606E+03 0.65174E-02 -0.37634E-03 2080 0.177E-01 0.353E-01 DAV: 5 -0.497075817199E+03 0.24841E-03 -0.35460E-03 2176 0.152E-01 0.272E-01 DAV: 6 -0.497077827653E+03 -0.20105E-02 -0.15544E-02 2272 0.876E-02 0.770E-01 DAV: 7 -0.497075539902E+03 0.22878E-02 -0.49870E-03 2368 0.529E-02 0.450E-02 DAV: 8 -0.497075554411E+03 -0.14508E-04 -0.88965E-05 2048 0.185E-02 0.394E-02 DAV: 9 -0.497075552680E+03 0.17304E-05 -0.15338E-05 1632 0.102E-02 34 F= -.50211859E+03 E0= -.50209451E+03 d E =-.424129E-01 trial-energy change: -0.042413 1 .order -0.042480 -0.053195 -0.031766 step: 0.6365(harm= 0.6365) dis= 0.03076 next Energy= -502.142203 (dE=-0.660E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497056072616E+03 0.19482E-01 -0.23906E+01 1792 0.116E+01 0.126E+00 DAV: 2 -0.497183547339E+03 -0.12747E+00 -0.47190E-01 2112 0.160E+00 0.356E+00 DAV: 3 -0.497115247405E+03 0.68300E-01 -0.36397E-01 2112 0.596E-01 0.119E+00 DAV: 4 -0.497100143899E+03 0.15104E-01 -0.74009E-03 2112 0.250E-01 0.833E-01 DAV: 5 -0.497102080847E+03 -0.19369E-02 -0.90744E-03 2208 0.304E-01 0.127E+00 DAV: 6 -0.497096937293E+03 0.51436E-02 -0.11606E-02 2016 0.175E-01 0.605E-01 DAV: 7 -0.497095871640E+03 0.10657E-02 -0.55635E-03 2272 0.605E-02 0.337E-01 DAV: 8 -0.497095640607E+03 0.23103E-03 -0.28990E-04 2080 0.674E-02 0.330E-01 DAV: 9 -0.497095333210E+03 0.30740E-03 -0.11610E-04 1984 0.268E-02 0.213E-01 DAV: 10 -0.497095117488E+03 0.21572E-03 -0.51509E-05 2176 0.198E-02 0.434E-02 DAV: 11 -0.497095120633E+03 -0.31453E-05 -0.90669E-06 1472 0.775E-03 35 F= -.50214284E+03 E0= -.50211902E+03 d E =-.666618E-01 curvature: -2.90 expect dE=-0.514E+00 dE for cont linesearch -0.304E-04 trial: gam= 0.72332 g(F)= 0.177E+00 g(S)= 0.000E+00 ort = 0.445E-02 (trialstep = 0.332E+00) search vector abs. value= 0.117E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497122155296E+03 -0.27038E-01 -0.11831E+01 1792 0.818E+00 0.994E-01 DAV: 2 -0.497199692192E+03 -0.77537E-01 -0.24218E-01 1984 0.115E+00 0.329E+00 DAV: 3 -0.497153556214E+03 0.46136E-01 -0.26261E-01 2080 0.465E-01 0.103E+00 DAV: 4 -0.497145476416E+03 0.80798E-02 -0.41237E-03 2144 0.178E-01 0.723E-01 DAV: 5 -0.497145823746E+03 -0.34733E-03 -0.11371E-02 2240 0.205E-01 0.108E+00 DAV: 6 -0.497142324749E+03 0.34990E-02 -0.21199E-02 2272 0.106E-01 0.423E-01 DAV: 7 -0.497141591245E+03 0.73350E-03 -0.68637E-04 2176 0.430E-02 0.122E-01 DAV: 8 -0.497141578085E+03 0.13159E-04 -0.60329E-05 2208 0.165E-02 0.918E-02 DAV: 9 -0.497141553384E+03 0.24702E-04 -0.40957E-05 1920 0.167E-02 0.390E-02 DAV: 10 -0.497141546828E+03 0.65555E-05 -0.11726E-05 1408 0.981E-03 36 F= -.50219191E+03 E0= -.50216878E+03 d E =-.490649E-01 trial-energy change: -0.049065 1 .order -0.049041 -0.059965 -0.038117 step: 0.9123(harm= 0.9123) dis= 0.03682 next Energy= -502.225132 (dE=-0.823E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497110749653E+03 0.30804E-01 -0.35932E+01 1792 0.143E+01 0.170E+00 DAV: 2 -0.497272908735E+03 -0.16216E+00 -0.73815E-01 2112 0.198E+00 0.372E+00 DAV: 3 -0.497207513820E+03 0.65395E-01 -0.55051E-01 2400 0.796E-01 0.126E+00 DAV: 4 -0.497193463977E+03 0.14050E-01 -0.13686E-02 2176 0.295E-01 0.105E+00 DAV: 5 -0.497188271307E+03 0.51927E-02 -0.52250E-02 2400 0.391E-01 0.139E+00 DAV: 6 -0.497170937393E+03 0.17334E-01 -0.33199E-02 2336 0.224E-01 0.238E-01 DAV: 7 -0.497170928182E+03 0.92116E-05 -0.21012E-03 2112 0.904E-02 0.335E-01 DAV: 8 -0.497170585112E+03 0.34307E-03 -0.55980E-04 2112 0.504E-02 0.138E-01 DAV: 9 -0.497171356773E+03 -0.77166E-03 -0.91880E-04 2208 0.602E-02 0.429E-01 DAV: 10 -0.497170466953E+03 0.88982E-03 -0.15870E-03 2464 0.490E-02 0.772E-02 DAV: 11 -0.497170457898E+03 0.90551E-05 -0.43193E-04 2112 0.178E-02 0.450E-02 DAV: 12 -0.497170457366E+03 0.53183E-06 -0.10253E-04 1568 0.815E-03 0.342E-02 DAV: 13 -0.497170462274E+03 -0.49073E-05 -0.13570E-04 1344 0.733E-03 0.500E-02 DAV: 14 -0.497170453166E+03 0.91082E-05 -0.46375E-05 1408 0.464E-03 37 F= -.50222518E+03 E0= -.50220272E+03 d E =-.823397E-01 curvature: -2.97 expect dE=-0.807E+00 dE for cont linesearch -0.127E-09 trial: gam= 1.60475 g(F)= 0.272E+00 g(S)= 0.000E+00 ort =-0.708E-05 (trialstep = 0.160E+00) search vector abs. value= 0.329E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497195397727E+03 -0.24935E-01 -0.75867E+00 1792 0.658E+00 0.689E-01 DAV: 2 -0.497208650756E+03 -0.13253E-01 -0.14511E-01 2112 0.858E-01 0.400E-01 DAV: 3 -0.497224698520E+03 -0.16048E-01 -0.67006E-03 2336 0.287E-01 0.965E-01 DAV: 4 -0.497207805475E+03 0.16893E-01 -0.60816E-03 2368 0.218E-01 0.292E-01 DAV: 5 -0.497217584842E+03 -0.97794E-02 -0.33667E-02 2560 0.155E-01 0.155E+00 DAV: 6 -0.497209234290E+03 0.83506E-02 -0.20095E-02 2304 0.140E-01 0.600E-01 DAV: 7 -0.497209956474E+03 -0.72218E-03 -0.15052E-03 2240 0.130E-01 0.530E-01 DAV: 8 -0.497207491922E+03 0.24646E-02 -0.30273E-04 1952 0.750E-02 0.287E-02 DAV: 9 -0.497207522671E+03 -0.30749E-04 -0.89828E-05 2176 0.211E-02 0.645E-02 DAV: 10 -0.497207522983E+03 -0.31238E-06 -0.68124E-06 1472 0.782E-03 38 F= -.50226328E+03 E0= -.50224050E+03 d E =-.381027E-01 trial-energy change: -0.038103 1 .order -0.038027 -0.043467 -0.032588 step: 0.5757(harm= 0.6382) dis= 0.04170 next Energy= -502.307048 (dE=-0.819E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497167658981E+03 0.39864E-01 -0.51301E+01 1792 0.171E+01 0.179E+00 DAV: 2 -0.497257927144E+03 -0.90268E-01 -0.10008E+00 2176 0.224E+00 0.969E-01 DAV: 3 -0.497370268338E+03 -0.11234E+00 -0.39306E-02 2304 0.603E-01 0.391E+00 DAV: 4 -0.497253378058E+03 0.11689E+00 -0.22269E-01 2432 0.512E-01 0.793E-01 DAV: 5 -0.497285297335E+03 -0.31919E-01 -0.23064E-01 2432 0.407E-01 0.170E+00 DAV: 6 -0.497252289256E+03 0.33008E-01 -0.14628E-02 2368 0.300E-01 0.514E-01 DAV: 7 -0.497252362371E+03 -0.73115E-04 -0.25468E-02 2240 0.171E-01 0.642E-01 DAV: 8 -0.497253403350E+03 -0.10410E-02 -0.54113E-02 2208 0.126E-01 0.641E-01 DAV: 9 -0.497250758740E+03 0.26446E-02 -0.26827E-03 2080 0.632E-02 0.108E-01 DAV: 10 -0.497250989174E+03 -0.23043E-03 -0.22127E-03 2304 0.410E-02 0.248E-01 DAV: 11 -0.497250779603E+03 0.20957E-03 -0.18316E-04 2208 0.198E-02 0.119E-01 DAV: 12 -0.497250752613E+03 0.26990E-04 -0.39087E-05 1664 0.712E-03 0.796E-02 DAV: 13 -0.497250744811E+03 0.78028E-05 -0.14177E-05 1472 0.572E-03 39 F= -.50230900E+03 E0= -.50228710E+03 d E =-.838168E-01 curvature: -3.79 expect dE=-0.610E+00 dE for cont linesearch -0.158E-03 trial: gam= 0.42557 g(F)= 0.161E+00 g(S)= 0.000E+00 ort = 0.117E-01 (trialstep = 0.243E+00) search vector abs. value= 0.767E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497275392096E+03 -0.24639E-01 -0.48292E+00 1792 0.523E+00 0.629E-01 DAV: 2 -0.497307513446E+03 -0.32121E-01 -0.10632E-01 2016 0.760E-01 0.236E+00 DAV: 3 -0.497287020466E+03 0.20493E-01 -0.13521E-02 1984 0.292E-01 0.687E-01 DAV: 4 -0.497283807286E+03 0.32132E-02 -0.41429E-03 2080 0.127E-01 0.369E-01 DAV: 5 -0.497292666599E+03 -0.88593E-02 -0.43887E-02 2656 0.150E-01 0.136E+00 DAV: 6 -0.497283266811E+03 0.93998E-02 -0.16288E-02 2176 0.144E-01 0.195E-01 DAV: 7 -0.497283145270E+03 0.12154E-03 -0.52087E-04 2176 0.474E-02 0.830E-02 DAV: 8 -0.497283115245E+03 0.30025E-04 -0.47930E-05 2240 0.154E-02 0.359E-02 DAV: 9 -0.497283107850E+03 0.73950E-05 -0.16293E-05 1600 0.102E-02 40 F= -.50234072E+03 E0= -.50231908E+03 d E =-.317213E-01 trial-energy change: -0.031721 1 .order -0.031762 -0.040236 -0.023287 step: 0.5767(harm= 0.5767) dis= 0.01589 next Energy= -502.356758 (dE=-0.478E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497285550182E+03 -0.24349E-02 -0.91113E+00 1792 0.719E+00 0.857E-01 DAV: 2 -0.497337808631E+03 -0.52258E-01 -0.19750E-01 2080 0.103E+00 0.288E+00 DAV: 3 -0.497308023037E+03 0.29786E-01 -0.12489E-01 2016 0.377E-01 0.880E-01 DAV: 4 -0.497301590332E+03 0.64327E-02 -0.33105E-03 2112 0.167E-01 0.493E-01 DAV: 5 -0.497309016768E+03 -0.74264E-02 -0.18928E-02 2080 0.228E-01 0.153E+00 DAV: 6 -0.497302192826E+03 0.68239E-02 -0.40088E-02 2176 0.130E-01 0.661E-01 DAV: 7 -0.497300170189E+03 0.20226E-02 -0.15216E-03 2048 0.660E-02 0.986E-02 DAV: 8 -0.497300181220E+03 -0.11031E-04 -0.15168E-04 2048 0.287E-02 0.806E-02 DAV: 9 -0.497300145445E+03 0.35776E-04 -0.27267E-05 1792 0.133E-02 0.131E-02 DAV: 10 -0.497300147740E+03 -0.22959E-05 -0.64711E-06 1408 0.660E-03 41 F= -.50235686E+03 E0= -.50233517E+03 d E =-.478599E-01 curvature: -1.33 expect dE=-0.190E+00 dE for cont linesearch -0.439E-05 trial: gam= 0.95020 g(F)= 0.142E+00 g(S)= 0.000E+00 ort = 0.159E-02 (trialstep = 0.283E+00) search vector abs. value= 0.838E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497325456923E+03 -0.25311E-01 -0.63829E+00 1792 0.603E+00 0.733E-01 DAV: 2 -0.497417674526E+03 -0.92218E-01 -0.14138E-01 2080 0.926E-01 0.368E+00 DAV: 3 -0.497338882067E+03 0.78792E-01 -0.24183E-01 1984 0.443E-01 0.697E-01 DAV: 4 -0.497336275276E+03 0.26068E-02 -0.30759E-03 2080 0.143E-01 0.340E-01 DAV: 5 -0.497337686736E+03 -0.14115E-02 -0.77655E-03 2144 0.140E-01 0.671E-01 DAV: 6 -0.497337169644E+03 0.51709E-03 -0.39637E-02 2240 0.920E-02 0.557E-01 DAV: 7 -0.497335932291E+03 0.12374E-02 -0.39663E-03 2208 0.513E-02 0.629E-02 DAV: 8 -0.497335921791E+03 0.10499E-04 -0.10384E-04 2112 0.234E-02 0.209E-02 DAV: 9 -0.497335920459E+03 0.13324E-05 -0.10056E-05 1504 0.858E-03 42 F= -.50239146E+03 E0= -.50236984E+03 d E =-.345976E-01 trial-energy change: -0.034598 1 .order -0.034582 -0.040767 -0.028397 step: 0.9343(harm= 0.9343) dis= 0.02920 next Energy= -502.424037 (dE=-0.672E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497314886773E+03 0.21035E-01 -0.33620E+01 1792 0.138E+01 0.167E+00 DAV: 2 -0.497595651986E+03 -0.28077E+00 -0.72737E-01 2144 0.206E+00 0.409E+00 DAV: 3 -0.497389746889E+03 0.20591E+00 -0.45527E-01 2176 0.927E-01 0.123E+00 DAV: 4 -0.497372214797E+03 0.17532E-01 -0.13257E-02 2112 0.324E-01 0.759E-01 DAV: 5 -0.497419104205E+03 -0.46889E-01 -0.43230E-02 2176 0.417E-01 0.373E+00 DAV: 6 -0.497392414428E+03 0.26690E-01 -0.14603E-01 2176 0.235E-01 0.242E+00 DAV: 7 -0.497378927357E+03 0.13487E-01 -0.23021E-02 2528 0.340E-01 0.772E-01 DAV: 8 -0.497370471188E+03 0.84562E-02 -0.17632E-03 2048 0.152E-01 0.175E-01 DAV: 9 -0.497370360059E+03 0.11113E-03 -0.38803E-04 2272 0.537E-02 0.136E-01 DAV: 10 -0.497370300670E+03 0.59388E-04 -0.82996E-05 2048 0.231E-02 0.779E-02 DAV: 11 -0.497370402786E+03 -0.10212E-03 -0.77629E-06 1408 0.104E-02 0.151E-01 DAV: 12 -0.497370268067E+03 0.13472E-03 -0.82069E-06 1440 0.152E-02 0.719E-03 DAV: 13 -0.497370271509E+03 -0.34420E-05 -0.52818E-06 1504 0.541E-03 43 F= -.50242293E+03 E0= -.50240147E+03 d E =-.660763E-01 curvature: -2.72 expect dE=-0.562E+00 dE for cont linesearch -0.669E-04 trial: gam= 1.50708 g(F)= 0.207E+00 g(S)= 0.000E+00 ort =-0.454E-02 (trialstep = 0.165E+00) search vector abs. value= 0.210E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497390482311E+03 -0.20214E-01 -0.56616E+00 1792 0.568E+00 0.605E-01 DAV: 2 -0.497401482342E+03 -0.11000E-01 -0.11250E-01 2176 0.752E-01 0.504E-01 DAV: 3 -0.497416705915E+03 -0.15224E-01 -0.57967E-03 2368 0.294E-01 0.908E-01 DAV: 4 -0.497400942641E+03 0.15763E-01 -0.32494E-03 2240 0.200E-01 0.410E-01 DAV: 5 -0.497419041933E+03 -0.18099E-01 -0.37824E-03 2336 0.233E-01 0.209E+00 DAV: 6 -0.497400313180E+03 0.18729E-01 -0.52115E-03 1920 0.199E-01 0.346E-01 DAV: 7 -0.497401133794E+03 -0.82061E-03 -0.96880E-03 2304 0.670E-02 0.405E-01 DAV: 8 -0.497399916072E+03 0.12177E-02 -0.11874E-03 2208 0.472E-02 0.637E-02 DAV: 9 -0.497400091781E+03 -0.17571E-03 -0.76167E-05 2016 0.312E-02 0.182E-01 DAV: 10 -0.497399950869E+03 0.14091E-03 -0.28550E-05 1728 0.150E-02 0.964E-02 DAV: 11 -0.497399931732E+03 0.19136E-04 -0.60373E-06 1504 0.541E-03 0.760E-02 DAV: 12 -0.497399903766E+03 0.27966E-04 -0.19235E-06 1440 0.473E-03 0.351E-02 DAV: 13 -0.497399897009E+03 0.67576E-05 -0.19623E-06 1472 0.404E-03 44 F= -.50245190E+03 E0= -.50243043E+03 d E =-.289708E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.028971 1 .order -0.028964 -0.033017 -0.024911 step: 0.6614(harm= 0.6736) dis= 0.03686 next Energy= -502.490179 (dE=-0.672E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497353853533E+03 0.46050E-01 -0.50830E+01 1792 0.170E+01 0.181E+00 DAV: 2 -0.497446305551E+03 -0.92452E-01 -0.10203E+00 2272 0.226E+00 0.102E+00 DAV: 3 -0.497457415286E+03 -0.11110E-01 -0.21216E-02 2144 0.480E-01 0.107E+00 DAV: 4 -0.497450960613E+03 0.64547E-02 -0.11579E-02 2304 0.390E-01 0.164E+00 DAV: 5 -0.497457089205E+03 -0.61286E-02 -0.17753E-02 2144 0.470E-01 0.826E-01 DAV: 6 -0.497456736019E+03 0.35319E-03 -0.58195E-02 2240 0.243E-01 0.106E+00 DAV: 7 -0.497444714756E+03 0.12021E-01 -0.77056E-03 2400 0.144E-01 0.649E-01 DAV: 8 -0.497439277633E+03 0.54371E-02 -0.24465E-03 2240 0.139E-01 0.183E-01 DAV: 9 -0.497439765451E+03 -0.48782E-03 -0.86143E-03 2176 0.676E-02 0.354E-01 DAV: 10 -0.497439219629E+03 0.54582E-03 -0.50396E-03 2176 0.393E-02 0.100E-01 DAV: 11 -0.497439191663E+03 0.27966E-04 -0.40202E-04 1984 0.132E-02 0.551E-02 DAV: 12 -0.497439213146E+03 -0.21483E-04 -0.36344E-04 1696 0.144E-02 0.828E-02 DAV: 13 -0.497439194114E+03 0.19032E-04 -0.56229E-04 1536 0.138E-02 0.586E-02 DAV: 14 -0.497439180045E+03 0.14068E-04 -0.13337E-04 1408 0.612E-03 0.993E-03 DAV: 15 -0.497439181635E+03 -0.15901E-05 -0.15601E-06 1408 0.204E-03 45 F= -.50248916E+03 E0= -.50246816E+03 d E =-.662232E-01 curvature: -3.53 expect dE=-0.505E+00 dE for cont linesearch -0.571E-05 trial: gam= 0.53357 g(F)= 0.143E+00 g(S)= 0.000E+00 ort =-0.184E-02 (trialstep = 0.265E+00) search vector abs. value= 0.738E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497456831610E+03 -0.17652E-01 -0.64381E+00 1792 0.602E+00 0.738E-01 DAV: 2 -0.497472214027E+03 -0.15382E-01 -0.13777E-01 2240 0.835E-01 0.757E-01 DAV: 3 -0.497500143236E+03 -0.27929E-01 -0.11518E-02 2304 0.320E-01 0.273E+00 DAV: 4 -0.497468926228E+03 0.31217E-01 -0.60553E-02 2272 0.294E-01 0.526E-01 DAV: 5 -0.497481874392E+03 -0.12948E-01 -0.80537E-02 2400 0.220E-01 0.126E+00 DAV: 6 -0.497467376535E+03 0.14498E-01 -0.13840E-02 2400 0.165E-01 0.118E-01 DAV: 7 -0.497467395386E+03 -0.18851E-04 -0.14425E-03 2144 0.588E-02 0.797E-02 DAV: 8 -0.497467417925E+03 -0.22539E-04 -0.94800E-04 2176 0.245E-02 0.996E-02 DAV: 9 -0.497467425668E+03 -0.77437E-05 -0.13325E-03 1728 0.207E-02 0.117E-01 DAV: 10 -0.497467409287E+03 0.16381E-04 -0.14321E-03 1664 0.191E-02 0.961E-02 DAV: 11 -0.497467365619E+03 0.43668E-04 -0.22210E-04 1536 0.957E-03 0.410E-03 DAV: 12 -0.497467366100E+03 -0.48118E-06 -0.37929E-06 1408 0.342E-03 46 F= -.50251777E+03 E0= -.50249690E+03 d E =-.286175E-01 trial-energy change: -0.028618 1 .order -0.028651 -0.037594 -0.019707 step: 0.5561(harm= 0.5561) dis= 0.02056 next Energy= -502.528664 (dE=-0.395E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497465175886E+03 0.21897E-02 -0.78075E+00 1792 0.662E+00 0.809E-01 DAV: 2 -0.497484037924E+03 -0.18862E-01 -0.16646E-01 2208 0.920E-01 0.821E-01 DAV: 3 -0.497515141914E+03 -0.31104E-01 -0.10721E-02 2272 0.351E-01 0.287E+00 DAV: 4 -0.497480038703E+03 0.35103E-01 -0.75026E-02 2272 0.320E-01 0.560E-01 DAV: 5 -0.497487210199E+03 -0.71715E-02 -0.39284E-02 2272 0.216E-01 0.120E+00 DAV: 6 -0.497477968004E+03 0.92422E-02 -0.29803E-02 2208 0.138E-01 0.141E-01 DAV: 7 -0.497477930862E+03 0.37142E-04 -0.11658E-03 2112 0.512E-02 0.626E-02 DAV: 8 -0.497477910667E+03 0.20195E-04 -0.14181E-04 2176 0.208E-02 0.249E-02 DAV: 9 -0.497477906535E+03 0.41317E-05 -0.28360E-05 1536 0.103E-02 47 F= -.50252882E+03 E0= -.50250820E+03 d E =-.396600E-01 curvature: -1.44 expect dE=-0.213E+00 dE for cont linesearch -0.458E-05 trial: gam= 1.04532 g(F)= 0.148E+00 g(S)= 0.000E+00 ort = 0.153E-02 (trialstep = 0.249E+00) search vector abs. value= 0.957E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497499434895E+03 -0.21524E-01 -0.67729E+00 1792 0.620E+00 0.821E-01 DAV: 2 -0.497512725238E+03 -0.13290E-01 -0.13573E-01 2176 0.814E-01 0.540E-01 DAV: 3 -0.497535962810E+03 -0.23238E-01 -0.27403E-02 2496 0.400E-01 0.101E+00 DAV: 4 -0.497518843919E+03 0.17119E-01 -0.63993E-02 2464 0.255E-01 0.874E-01 DAV: 5 -0.497512880588E+03 0.59633E-02 -0.32572E-02 2400 0.131E-01 0.538E-01 DAV: 6 -0.497531881886E+03 -0.19001E-01 -0.98990E-03 2240 0.245E-01 0.219E+00 DAV: 7 -0.497511592296E+03 0.20290E-01 -0.28015E-03 2048 0.228E-01 0.365E-01 DAV: 8 -0.497510787016E+03 0.80528E-03 -0.70566E-04 2080 0.634E-02 0.142E-01 DAV: 9 -0.497510707784E+03 0.79232E-04 -0.12229E-04 2048 0.362E-02 0.112E-01 DAV: 10 -0.497510753374E+03 -0.45590E-04 -0.43733E-05 1984 0.160E-02 0.139E-01 DAV: 11 -0.497510772302E+03 -0.18928E-04 -0.79542E-06 1504 0.541E-03 0.149E-01 DAV: 12 -0.497510648450E+03 0.12385E-03 -0.21193E-05 1568 0.109E-02 0.495E-02 DAV: 13 -0.497510637632E+03 0.10818E-04 -0.41616E-06 1472 0.493E-03 0.222E-02 DAV: 14 -0.497510636676E+03 0.95543E-06 -0.14883E-06 1472 0.210E-03 48 F= -.50256176E+03 E0= -.50254110E+03 d E =-.329440E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.032944 1 .order -0.032935 -0.037180 -0.028689 step: 0.9954(harm= 1.0898) dis= 0.03842 next Energy= -502.610224 (dE=-0.814E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497454672408E+03 0.55965E-01 -0.60784E+01 1792 0.186E+01 0.239E+00 DAV: 2 -0.497570523746E+03 -0.11585E+00 -0.12280E+00 2176 0.244E+00 0.137E+00 DAV: 3 -0.497634942203E+03 -0.64418E-01 -0.10661E-01 2528 0.108E+00 0.167E+00 DAV: 4 -0.497580365683E+03 0.54577E-01 -0.49910E-02 2304 0.621E-01 0.957E-01 DAV: 5 -0.497596398924E+03 -0.16033E-01 -0.20380E-01 2432 0.536E-01 0.239E+00 DAV: 6 -0.497559525137E+03 0.36874E-01 -0.81645E-02 2272 0.376E-01 0.884E-01 DAV: 7 -0.497568059888E+03 -0.85348E-02 -0.16431E-02 2144 0.318E-01 0.649E-01 DAV: 8 -0.497556863878E+03 0.11196E-01 -0.23709E-03 1984 0.178E-01 0.234E-01 DAV: 9 -0.497569253144E+03 -0.12389E-01 -0.14063E-03 2144 0.177E-01 0.167E+00 DAV: 10 -0.497556709368E+03 0.12544E-01 -0.13189E-03 2048 0.171E-01 0.252E-01 DAV: 11 -0.497557526647E+03 -0.81728E-03 -0.11962E-03 2176 0.472E-02 0.345E-01 DAV: 12 -0.497556789904E+03 0.73674E-03 -0.24610E-04 2144 0.288E-02 0.232E-01 DAV: 13 -0.497556755671E+03 0.34233E-04 -0.16537E-04 1600 0.102E-02 0.225E-01 DAV: 14 -0.497556398033E+03 0.35764E-03 -0.63085E-05 1472 0.178E-02 0.109E-01 DAV: 15 -0.497556308824E+03 0.89209E-04 -0.47988E-05 1600 0.148E-02 0.164E-02 DAV: 16 -0.497556311591E+03 -0.27665E-05 -0.12996E-05 1504 0.578E-03 49 F= -.50260828E+03 E0= -.50258863E+03 d E =-.794622E-01 curvature: -3.45 expect dE=-0.792E+00 dE for cont linesearch -0.224E-03 trial: gam= 1.58631 g(F)= 0.230E+00 g(S)= 0.000E+00 ort = 0.790E-02 (trialstep = 0.143E+00) search vector abs. value= 0.266E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497578371105E+03 -0.22062E-01 -0.58272E+00 1792 0.576E+00 0.638E-01 DAV: 2 -0.497598151009E+03 -0.19780E-01 -0.11849E-01 2176 0.785E-01 0.147E+00 DAV: 3 -0.497594979236E+03 0.31718E-02 -0.63453E-03 2016 0.291E-01 0.697E-01 DAV: 4 -0.497589206434E+03 0.57728E-02 -0.23207E-03 2048 0.148E-01 0.430E-01 DAV: 5 -0.497589095177E+03 0.11126E-03 -0.22433E-03 2080 0.165E-01 0.520E-01 DAV: 6 -0.497588688337E+03 0.40684E-03 -0.83152E-03 2016 0.928E-02 0.474E-01 DAV: 7 -0.497587674186E+03 0.10142E-02 -0.48483E-03 2432 0.435E-02 0.743E-02 DAV: 8 -0.497587701772E+03 -0.27586E-04 -0.73504E-05 2112 0.265E-02 0.988E-02 DAV: 9 -0.497587637537E+03 0.64235E-04 -0.21370E-05 1664 0.147E-02 0.798E-03 DAV: 10 -0.497587639554E+03 -0.20174E-05 -0.56049E-06 1472 0.722E-03 50 F= -.50263916E+03 E0= -.50261931E+03 d E =-.308799E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.030880 1 .order -0.030867 -0.034692 -0.027041 step: 0.5723(harm= 0.6488) dis= 0.03456 next Energy= -502.686934 (dE=-0.787E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497550380003E+03 0.37258E-01 -0.52354E+01 1792 0.173E+01 0.190E+00 DAV: 2 -0.497703439017E+03 -0.15306E+00 -0.10681E+00 2176 0.235E+00 0.365E+00 DAV: 3 -0.497675664071E+03 0.27775E-01 -0.49263E-01 2176 0.861E-01 0.121E+00 DAV: 4 -0.497658784709E+03 0.16879E-01 -0.22000E-02 2144 0.402E-01 0.916E-01 DAV: 5 -0.497638817232E+03 0.19967E-01 -0.17724E-02 2144 0.423E-01 0.512E-01 DAV: 6 -0.497636982103E+03 0.18351E-02 -0.58068E-03 2208 0.246E-01 0.730E-01 DAV: 7 -0.497637466500E+03 -0.48440E-03 -0.32213E-02 2240 0.116E-01 0.835E-01 DAV: 8 -0.497634628453E+03 0.28380E-02 -0.89378E-03 2176 0.787E-02 0.135E-01 DAV: 9 -0.497635537538E+03 -0.90908E-03 -0.40655E-04 2176 0.703E-02 0.438E-01 DAV: 10 -0.497634462766E+03 0.10748E-02 -0.36527E-04 2144 0.516E-02 0.706E-02 DAV: 11 -0.497634449179E+03 0.13588E-04 -0.85139E-05 2176 0.200E-02 0.321E-02 DAV: 12 -0.497634447758E+03 0.14204E-05 -0.50467E-06 1536 0.580E-03 51 F= -.50268490E+03 E0= -.50266514E+03 d E =-.766234E-01 curvature: -3.48 expect dE=-0.648E+00 dE for cont linesearch -0.644E-03 trial: gam= 0.70488 g(F)= 0.186E+00 g(S)= 0.000E+00 ort = 0.222E-01 (trialstep = 0.229E+00) search vector abs. value= 0.154E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497656501170E+03 -0.22052E-01 -0.10516E+01 1792 0.767E+00 0.111E+00 DAV: 2 -0.497722837556E+03 -0.66336E-01 -0.22275E-01 2144 0.109E+00 0.326E+00 DAV: 3 -0.497685079229E+03 0.37758E-01 -0.18825E-01 2016 0.488E-01 0.787E-01 DAV: 4 -0.497678983517E+03 0.60957E-02 -0.54000E-03 2112 0.198E-01 0.652E-01 DAV: 5 -0.497673568867E+03 0.54147E-02 -0.74988E-03 2080 0.218E-01 0.362E-01 DAV: 6 -0.497674757526E+03 -0.11887E-02 -0.32606E-02 2336 0.112E-01 0.603E-01 DAV: 7 -0.497673093987E+03 0.16635E-02 -0.65908E-03 2400 0.567E-02 0.110E-01 DAV: 8 -0.497673031767E+03 0.62220E-04 -0.15683E-04 2176 0.274E-02 0.297E-02 DAV: 9 -0.497673031314E+03 0.45276E-06 -0.26175E-05 2144 0.131E-02 52 F= -.50272287E+03 E0= -.50270328E+03 d E =-.379681E-01 trial-energy change: -0.037968 1 .order -0.037977 -0.046211 -0.029742 step: 0.6424(harm= 0.6424) dis= 0.03437 next Energy= -502.749737 (dE=-0.648E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497647060610E+03 0.25971E-01 -0.34275E+01 1792 0.139E+01 0.203E+00 DAV: 2 -0.497812806726E+03 -0.16575E+00 -0.71737E-01 2176 0.194E+00 0.408E+00 DAV: 3 -0.497738384902E+03 0.74422E-01 -0.64486E-01 2240 0.913E-01 0.109E+00 DAV: 4 -0.497726757084E+03 0.11628E-01 -0.20471E-02 2144 0.352E-01 0.880E-01 DAV: 5 -0.497732122192E+03 -0.53651E-02 -0.12585E-01 2432 0.400E-01 0.105E+00 DAV: 6 -0.497707478123E+03 0.24644E-01 -0.10767E-02 2208 0.273E-01 0.619E-01 DAV: 7 -0.497704383968E+03 0.30942E-02 -0.47843E-02 2336 0.197E-01 0.758E-01 DAV: 8 -0.497712221315E+03 -0.78373E-02 -0.18765E-01 2400 0.202E-01 0.128E+00 DAV: 9 -0.497702787200E+03 0.94341E-02 -0.48005E-03 2112 0.105E-01 0.464E-01 DAV: 10 -0.497701935552E+03 0.85165E-03 -0.36481E-03 2208 0.908E-02 0.341E-01 DAV: 11 -0.497701261482E+03 0.67407E-03 -0.14785E-04 2144 0.370E-02 0.662E-02 DAV: 12 -0.497701274146E+03 -0.12664E-04 -0.13665E-04 2176 0.119E-02 0.623E-02 DAV: 13 -0.497701261777E+03 0.12369E-04 -0.83481E-06 1664 0.738E-03 0.172E-02 DAV: 14 -0.497701272881E+03 -0.11104E-04 -0.19174E-05 1536 0.574E-03 0.121E-02 DAV: 15 -0.497701278205E+03 -0.53242E-05 -0.95640E-06 1536 0.295E-03 53 F= -.50275019E+03 E0= -.50273103E+03 d E =-.652918E-01 curvature: -2.45 expect dE=-0.584E+00 dE for cont linesearch -0.127E-04 trial: gam= 1.38678 g(F)= 0.238E+00 g(S)= 0.000E+00 ort = 0.283E-02 (trialstep = 0.150E+00) search vector abs. value= 0.321E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497721592599E+03 -0.20320E-01 -0.86830E+00 1792 0.691E+00 0.795E-01 DAV: 2 -0.497810501369E+03 -0.88909E-01 -0.17866E-01 2144 0.101E+00 0.377E+00 DAV: 3 -0.497738894642E+03 0.71607E-01 -0.24365E-01 1952 0.458E-01 0.613E-01 DAV: 4 -0.497736190298E+03 0.27043E-02 -0.54214E-03 2080 0.169E-01 0.419E-01 DAV: 5 -0.497743410240E+03 -0.72199E-02 -0.47900E-02 2464 0.163E-01 0.111E+00 DAV: 6 -0.497734900373E+03 0.85099E-02 -0.19227E-02 2240 0.140E-01 0.855E-02 DAV: 7 -0.497734973715E+03 -0.73342E-04 -0.51299E-04 2112 0.488E-02 0.974E-02 DAV: 8 -0.497734914102E+03 0.59613E-04 -0.81398E-05 2240 0.219E-02 0.225E-02 DAV: 9 -0.497734911741E+03 0.23614E-05 -0.16163E-05 1632 0.101E-02 54 F= -.50278368E+03 E0= -.50276463E+03 d E =-.334888E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.033489 1 .order -0.033529 -0.036214 -0.030844 step: 0.5985(harm= 1.0090) dis= 0.04024 next Energy= -502.872306 (dE=-0.122E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497678812379E+03 0.56102E-01 -0.78087E+01 1792 0.207E+01 0.232E+00 DAV: 2 -0.498037310479E+03 -0.35850E+00 -0.15726E+00 2176 0.289E+00 0.439E+00 DAV: 3 -0.497841156984E+03 0.19615E+00 -0.72490E-01 2112 0.120E+00 0.124E+00 DAV: 4 -0.497822458699E+03 0.18698E-01 -0.31570E-02 2080 0.461E-01 0.937E-01 DAV: 5 -0.497835766239E+03 -0.13308E-01 -0.16527E-01 2432 0.545E-01 0.172E+00 DAV: 6 -0.497802087774E+03 0.33678E-01 -0.53325E-02 2240 0.351E-01 0.231E-01 DAV: 7 -0.497802567381E+03 -0.47961E-03 -0.42893E-03 2176 0.139E-01 0.459E-01 DAV: 8 -0.497802173860E+03 0.39352E-03 -0.23687E-03 2176 0.101E-01 0.269E-01 DAV: 9 -0.497802103792E+03 0.70068E-04 -0.26171E-03 2336 0.870E-02 0.362E-01 DAV: 10 -0.497801849577E+03 0.25421E-03 -0.73496E-03 2176 0.501E-02 0.302E-01 DAV: 11 -0.497801479586E+03 0.36999E-03 -0.46195E-03 2240 0.423E-02 0.124E-01 DAV: 12 -0.497801407150E+03 0.72436E-04 -0.84170E-04 2144 0.196E-02 0.388E-02 DAV: 13 -0.497801407147E+03 0.26776E-08 -0.31476E-05 1728 0.813E-03 55 F= -.50285011E+03 E0= -.50283135E+03 d E =-.999139E-01 curvature: -5.16 expect dE=-0.111E+01 dE for cont linesearch -0.125E-01 ZBRENT: increasing intervall opt : 1.4962 next Energy= -502.823290 (dE=-0.731E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497212840036E+03 0.58857E+00 -0.31137E+02 1792 0.414E+01 0.470E+00 DAV: 2 -0.498047967980E+03 -0.83513E+00 -0.65841E+00 2176 0.573E+00 0.494E+00 DAV: 3 -0.497955543246E+03 0.92425E-01 -0.21082E+00 2368 0.234E+00 0.293E+00 DAV: 4 -0.497801840302E+03 0.15370E+00 -0.12301E-01 2080 0.112E+00 0.160E+00 DAV: 5 -0.497825369729E+03 -0.23529E-01 -0.91707E-01 2400 0.100E+00 0.134E+00 DAV: 6 -0.497778495858E+03 0.46874E-01 -0.40509E-02 2176 0.641E-01 0.155E+00 DAV: 7 -0.497782764919E+03 -0.42691E-02 -0.86007E-01 2368 0.717E-01 0.998E-01 DAV: 8 -0.497759961822E+03 0.22803E-01 -0.14279E-02 2144 0.284E-01 0.935E-01 DAV: 9 -0.497756049271E+03 0.39126E-02 -0.23253E-01 2624 0.402E-01 0.148E+00 DAV: 10 -0.497749644435E+03 0.64048E-02 -0.30027E-01 2336 0.291E-01 0.878E-01 DAV: 11 -0.497742682592E+03 0.69618E-02 -0.43190E-03 2112 0.113E-01 0.423E-01 DAV: 12 -0.497744077194E+03 -0.13946E-02 -0.15230E-03 2336 0.902E-02 0.777E-01 DAV: 13 -0.497741713320E+03 0.23639E-02 -0.35481E-02 2432 0.986E-02 0.306E-01 DAV: 14 -0.497741276849E+03 0.43647E-03 -0.34115E-04 2080 0.340E-02 0.189E-01 DAV: 15 -0.497741126838E+03 0.15001E-03 -0.12746E-03 2240 0.273E-02 0.459E-02 DAV: 16 -0.497741137976E+03 -0.11138E-04 -0.41822E-05 2176 0.158E-02 0.243E-02 DAV: 17 -0.497741160129E+03 -0.22153E-04 -0.43695E-05 1536 0.667E-03 0.590E-02 DAV: 18 -0.497741160344E+03 -0.21523E-06 -0.54276E-05 1536 0.629E-03 56 F= -.50279123E+03 E0= -.50277312E+03 d E =-.410373E-01 curvature: 11.08 expect dE= 0.145E+02 dE for cont linesearch 0.210E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8348 next Energy= -502.860522 (dE=-0.110E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497532150663E+03 0.20901E+00 -0.16874E+02 1792 0.303E+01 0.387E+00 DAV: 2 -0.498125738583E+03 -0.59359E+00 -0.41290E+00 2176 0.477E+00 0.348E+00 DAV: 3 -0.497839775545E+03 0.28596E+00 -0.34362E-01 2240 0.193E+00 0.148E+00 DAV: 4 -0.497863711533E+03 -0.23936E-01 -0.13947E-01 2304 0.914E-01 0.362E+00 DAV: 5 -0.497817681367E+03 0.46030E-01 -0.17096E-01 2112 0.391E-01 0.107E+00 DAV: 6 -0.497841963786E+03 -0.24282E-01 -0.30199E-01 2528 0.429E-01 0.120E+00 DAV: 7 -0.497948103740E+03 -0.10614E+00 -0.19799E-02 2464 0.646E-01 0.444E+00 DAV: 8 -0.497929730357E+03 0.18373E-01 -0.11763E-02 2240 0.227E-01 0.453E+00 DAV: 9 -0.497868897807E+03 0.60833E-01 -0.61325E-03 2464 0.173E-01 0.356E+00 DAV: 10 -0.497820595048E+03 0.48303E-01 -0.10491E-01 2432 0.363E-01 0.899E-01 DAV: 11 -0.497813684677E+03 0.69104E-02 -0.27134E-02 2240 0.173E-01 0.209E-01 DAV: 12 -0.497813665327E+03 0.19351E-04 -0.58032E-04 2176 0.446E-02 0.150E-01 DAV: 13 -0.497813668637E+03 -0.33109E-05 -0.29481E-05 2144 0.135E-02 57 F= -.50286255E+03 E0= -.50284450E+03 d E =-.112354E+00 curvature: -0.55 expect dE=-0.191E+00 dE for cont linesearch -0.444E-04 trial: gam= 1.26999 g(F)= 0.347E+00 g(S)= 0.000E+00 ort = 0.161E-01 (trialstep = 0.165E+00) search vector abs. value= 0.556E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497837572619E+03 -0.23907E-01 -0.18445E+01 1792 0.101E+01 0.104E+00 DAV: 2 -0.497886612067E+03 -0.49039E-01 -0.45038E-01 2176 0.135E+00 0.132E+00 DAV: 3 -0.497887972124E+03 -0.13601E-02 -0.46075E-01 2624 0.432E-01 0.116E+00 DAV: 4 -0.497866738519E+03 0.21234E-01 -0.15825E-02 2400 0.261E-01 0.396E-01 DAV: 5 -0.497913592576E+03 -0.46854E-01 -0.16156E-02 2464 0.336E-01 0.325E+00 DAV: 6 -0.497869524016E+03 0.44069E-01 -0.57433E-02 2048 0.229E-01 0.101E+00 DAV: 7 -0.497870647050E+03 -0.11230E-02 -0.11651E-01 2464 0.170E-01 0.987E-01 DAV: 8 -0.497866867495E+03 0.37796E-02 -0.59134E-02 2240 0.117E-01 0.447E-01 DAV: 9 -0.497865940202E+03 0.92729E-03 -0.51830E-03 2144 0.515E-02 0.498E-02 DAV: 10 -0.497866023289E+03 -0.83087E-04 -0.10280E-03 2176 0.248E-02 0.138E-01 DAV: 11 -0.497865940045E+03 0.83244E-04 -0.43990E-04 1664 0.144E-02 0.307E-02 DAV: 12 -0.497865936708E+03 0.33372E-05 -0.16987E-05 1664 0.620E-03 58 F= -.50291586E+03 E0= -.50289771E+03 d E =-.533103E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.053310 1 .order -0.053256 -0.060770 -0.045741 step: 0.6613(harm= 0.6685) dis= 0.06781 next Energy= -502.985416 (dE=-0.123E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497654057289E+03 0.21188E+00 -0.16560E+02 1792 0.302E+01 0.292E+00 DAV: 2 -0.497963805953E+03 -0.30975E+00 -0.33198E+00 2176 0.400E+00 0.182E+00 DAV: 3 -0.497975892141E+03 -0.12086E-01 -0.87363E-02 2208 0.871E-01 0.334E+00 DAV: 4 -0.497950300419E+03 0.25592E-01 -0.21586E-01 2176 0.752E-01 0.114E+00 DAV: 5 -0.497957357316E+03 -0.70569E-02 -0.82950E-02 2304 0.620E-01 0.955E-01 DAV: 6 -0.497954918248E+03 0.24391E-02 -0.15056E-01 2240 0.327E-01 0.924E-01 DAV: 7 -0.497944246180E+03 0.10672E-01 -0.17243E-02 2208 0.202E-01 0.540E-01 DAV: 8 -0.497937972128E+03 0.62741E-02 -0.18743E-03 2304 0.132E-01 0.481E-01 DAV: 9 -0.497931095224E+03 0.68769E-02 -0.77596E-04 2240 0.127E-01 0.448E-01 DAV: 10 -0.497925063461E+03 0.60318E-02 -0.64696E-04 2336 0.121E-01 0.361E-01 DAV: 11 -0.497922214038E+03 0.28494E-02 -0.53266E-04 2336 0.998E-02 0.830E-02 DAV: 12 -0.497922244693E+03 -0.30654E-04 -0.61993E-04 2144 0.499E-02 0.119E-01 DAV: 13 -0.497922707123E+03 -0.46243E-03 -0.71921E-04 2112 0.510E-02 0.217E-01 DAV: 14 -0.497922324520E+03 0.38260E-03 -0.25091E-03 2144 0.545E-02 0.172E-01 DAV: 15 -0.497922212065E+03 0.11245E-03 -0.16309E-03 2080 0.225E-02 0.739E-02 DAV: 16 -0.497922187837E+03 0.24228E-04 -0.15205E-04 1984 0.902E-03 0.350E-02 DAV: 17 -0.497922187273E+03 0.56438E-06 -0.23258E-05 1536 0.456E-03 59 F= -.50297603E+03 E0= -.50295839E+03 d E =-.113478E+00 curvature: -5.06 expect dE=-0.189E+01 dE for cont linesearch -0.226E-02 trial: gam= 0.95039 g(F)= 0.374E+00 g(S)= 0.000E+00 ort =-0.499E-01 (trialstep = 0.265E+00) search vector abs. value= 0.531E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497904876309E+03 0.17312E-01 -0.50105E+01 1792 0.166E+01 0.151E+00 DAV: 2 -0.497991985438E+03 -0.87109E-01 -0.97651E-01 2176 0.219E+00 0.949E-01 DAV: 3 -0.497986142236E+03 0.58432E-02 -0.16592E-02 2208 0.362E-01 0.624E-01 DAV: 4 -0.498070214939E+03 -0.84073E-01 -0.39145E-02 2272 0.468E-01 0.432E+00 DAV: 5 -0.497984900584E+03 0.85314E-01 -0.21235E-01 2208 0.432E-01 0.596E-01 DAV: 6 -0.497989109028E+03 -0.42084E-02 -0.87693E-02 2208 0.194E-01 0.726E-01 DAV: 7 -0.497984112945E+03 0.49961E-02 -0.10311E-02 2144 0.134E-01 0.207E-01 DAV: 8 -0.497983806648E+03 0.30630E-03 -0.87825E-04 2208 0.567E-02 0.124E-01 DAV: 9 -0.497983704568E+03 0.10208E-03 -0.61847E-04 2176 0.305E-02 0.572E-02 DAV: 10 -0.497983690430E+03 0.14138E-04 -0.18310E-04 2176 0.205E-02 0.383E-02 DAV: 11 -0.497983689364E+03 0.10659E-05 -0.16724E-04 1568 0.105E-02 0.361E-02 DAV: 12 -0.497983685143E+03 0.42216E-05 -0.59657E-05 1504 0.601E-03 60 F= -.50304093E+03 E0= -.50302412E+03 d E =-.649041E-01 trial-energy change: -0.064904 1 .order -0.065356 -0.086493 -0.044220 step: 0.5872(harm= 0.5412) dis= 0.06516 next Energy= -503.067081 (dE=-0.911E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497885762423E+03 0.97927E-01 -0.74428E+01 1792 0.203E+01 0.182E+00 DAV: 2 -0.498017818614E+03 -0.13206E+00 -0.14574E+00 2176 0.267E+00 0.123E+00 DAV: 3 -0.498043290496E+03 -0.25472E-01 -0.31905E-02 2176 0.538E-01 0.290E+00 DAV: 4 -0.498011430258E+03 0.31860E-01 -0.24672E-02 2080 0.459E-01 0.788E-01 DAV: 5 -0.498011690494E+03 -0.26024E-03 -0.24696E-02 2176 0.393E-01 0.492E-01 DAV: 6 -0.498016620225E+03 -0.49297E-02 -0.54470E-02 2368 0.225E-01 0.819E-01 DAV: 7 -0.498009692448E+03 0.69278E-02 -0.12552E-02 2336 0.126E-01 0.391E-01 DAV: 8 -0.498007252862E+03 0.24396E-02 -0.77628E-04 2080 0.745E-02 0.348E-01 DAV: 9 -0.498004745405E+03 0.25075E-02 -0.50726E-04 2208 0.722E-02 0.267E-01 DAV: 10 -0.498003357045E+03 0.13884E-02 -0.46986E-04 2304 0.641E-02 0.796E-02 DAV: 11 -0.498003347472E+03 0.95732E-05 -0.91599E-04 2240 0.382E-02 0.125E-01 DAV: 12 -0.498003269628E+03 0.77843E-04 -0.33168E-04 2016 0.168E-02 0.239E-02 DAV: 13 -0.498003294897E+03 -0.25269E-04 -0.86720E-05 1536 0.913E-03 0.659E-02 DAV: 14 -0.498003275742E+03 0.19154E-04 -0.19796E-04 1664 0.105E-02 0.967E-03 DAV: 15 -0.498003277747E+03 -0.20048E-05 -0.10238E-05 1504 0.443E-03 61 F= -.50306516E+03 E0= -.50304912E+03 d E =-.891293E-01 curvature: -4.27 expect dE=-0.120E+01 dE for cont linesearch -0.205E-03 trial: gam= 0.36976 g(F)= 0.280E+00 g(S)= 0.000E+00 ort =-0.160E-01 (trialstep = 0.329E+00) search vector abs. value= 0.994E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498050267004E+03 -0.46991E-01 -0.13767E+01 1792 0.878E+00 0.136E+00 DAV: 2 -0.498161869618E+03 -0.11160E+00 -0.32063E-01 2176 0.137E+00 0.411E+00 DAV: 3 -0.498079347992E+03 0.82522E-01 -0.39256E-01 2112 0.666E-01 0.773E-01 DAV: 4 -0.498075777075E+03 0.35709E-02 -0.93181E-03 2112 0.245E-01 0.535E-01 DAV: 5 -0.498080750785E+03 -0.49737E-02 -0.49687E-02 2272 0.271E-01 0.863E-01 DAV: 6 -0.498071003117E+03 0.97477E-02 -0.24483E-02 2304 0.172E-01 0.252E-01 DAV: 7 -0.498069897498E+03 0.11056E-02 -0.12524E-03 2112 0.648E-02 0.146E-01 DAV: 8 -0.498069536503E+03 0.36099E-03 -0.70525E-04 2176 0.458E-02 0.746E-02 DAV: 9 -0.498069574440E+03 -0.37937E-04 -0.12895E-03 2048 0.276E-02 0.104E-01 DAV: 10 -0.498069571176E+03 0.32642E-05 -0.16463E-03 2144 0.203E-02 0.931E-02 DAV: 11 -0.498069531015E+03 0.40161E-04 -0.54271E-04 1632 0.149E-02 0.274E-02 DAV: 12 -0.498069531128E+03 -0.11336E-06 -0.31013E-05 1472 0.477E-03 62 F= -.50313213E+03 E0= -.50311644E+03 d E =-.669715E-01 trial-energy change: -0.066971 1 .order -0.067049 -0.090200 -0.043897 step: 0.6410(harm= 0.6410) dis= 0.02637 next Energy= -503.153012 (dE=-0.879E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498072652232E+03 -0.31212E-02 -0.12366E+01 1792 0.833E+00 0.128E+00 DAV: 2 -0.498166223997E+03 -0.93572E-01 -0.28665E-01 2176 0.129E+00 0.388E+00 DAV: 3 -0.498098795757E+03 0.67428E-01 -0.32673E-01 2080 0.620E-01 0.737E-01 DAV: 4 -0.498096230799E+03 0.25650E-02 -0.13083E-02 2112 0.235E-01 0.589E-01 DAV: 5 -0.498108672714E+03 -0.12442E-01 -0.13911E-01 2624 0.282E-01 0.942E-01 DAV: 6 -0.498092955332E+03 0.15717E-01 -0.72403E-03 2176 0.202E-01 0.515E-01 DAV: 7 -0.498091632747E+03 0.13226E-02 -0.41376E-02 2304 0.138E-01 0.457E-01 DAV: 8 -0.498090662270E+03 0.97048E-03 -0.23128E-02 2240 0.833E-02 0.280E-01 DAV: 9 -0.498090090278E+03 0.57199E-03 -0.16716E-03 2144 0.362E-02 0.514E-02 DAV: 10 -0.498090087509E+03 0.27688E-05 -0.42929E-04 2112 0.224E-02 0.584E-02 DAV: 11 -0.498090104751E+03 -0.17242E-04 -0.20078E-05 1888 0.888E-03 0.717E-02 DAV: 12 -0.498090088166E+03 0.16584E-04 -0.37880E-04 1632 0.104E-02 0.258E-02 DAV: 13 -0.498090088252E+03 -0.85554E-07 -0.41317E-05 1536 0.517E-03 63 F= -.50315345E+03 E0= -.50313806E+03 d E =-.882902E-01 curvature: -1.16 expect dE=-0.279E+00 dE for cont linesearch -0.152E-04 trial: gam= 0.90664 g(F)= 0.240E+00 g(S)= 0.000E+00 ort = 0.361E-02 (trialstep = 0.366E+00) search vector abs. value= 0.106E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498132314603E+03 -0.42226E-01 -0.15716E+01 1792 0.941E+00 0.144E+00 DAV: 2 -0.498163950915E+03 -0.31636E-01 -0.32956E-01 2176 0.129E+00 0.676E-01 DAV: 3 -0.498206279659E+03 -0.42329E-01 -0.26030E-02 2176 0.521E-01 0.329E+00 DAV: 4 -0.498160079070E+03 0.46201E-01 -0.14955E-01 2304 0.453E-01 0.506E-01 DAV: 5 -0.498166086046E+03 -0.60070E-02 -0.56341E-02 2272 0.228E-01 0.834E-01 DAV: 6 -0.498158021590E+03 0.80645E-02 -0.29817E-02 2304 0.157E-01 0.362E-01 DAV: 7 -0.498156357807E+03 0.16638E-02 -0.22068E-03 2240 0.966E-02 0.209E-01 DAV: 8 -0.498155667228E+03 0.69058E-03 -0.35632E-04 2304 0.483E-02 0.870E-02 DAV: 9 -0.498155625707E+03 0.41521E-04 -0.76847E-04 2144 0.370E-02 0.101E-01 DAV: 10 -0.498155609411E+03 0.16295E-04 -0.91589E-04 2208 0.194E-02 0.761E-02 DAV: 11 -0.498155588178E+03 0.21233E-04 -0.40060E-04 1664 0.120E-02 0.359E-02 DAV: 12 -0.498155598552E+03 -0.10374E-04 -0.12330E-04 1568 0.737E-03 0.189E-02 DAV: 13 -0.498155605818E+03 -0.72655E-05 -0.94457E-06 1536 0.321E-03 64 F= -.50321967E+03 E0= -.50320403E+03 d E =-.662219E-01 trial-energy change: -0.066222 1 .order -0.066040 -0.089111 -0.042968 step: 0.6916(harm= 0.7062) dis= 0.02753 next Energy= -503.238944 (dE=-0.855E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498155614165E+03 -0.15613E-04 -0.12488E+01 1792 0.837E+00 0.129E+00 DAV: 2 -0.498183309781E+03 -0.27696E-01 -0.26347E-01 2208 0.116E+00 0.656E-01 DAV: 3 -0.498214226255E+03 -0.30916E-01 -0.24747E-02 2176 0.506E-01 0.298E+00 DAV: 4 -0.498179723913E+03 0.34502E-01 -0.61297E-02 2336 0.443E-01 0.517E-01 DAV: 5 -0.498185182825E+03 -0.54589E-02 -0.58087E-02 2272 0.214E-01 0.843E-01 DAV: 6 -0.498176850911E+03 0.83319E-02 -0.22711E-02 2336 0.151E-01 0.366E-01 DAV: 7 -0.498174686099E+03 0.21648E-02 -0.12690E-03 2240 0.102E-01 0.211E-01 DAV: 8 -0.498173976314E+03 0.70979E-03 -0.28191E-04 2240 0.549E-02 0.393E-02 DAV: 9 -0.498173969884E+03 0.64293E-05 -0.10571E-04 2144 0.273E-02 0.458E-02 DAV: 10 -0.498173968181E+03 0.17037E-05 -0.17989E-05 1952 0.933E-03 65 F= -.50323869E+03 E0= -.50322257E+03 d E =-.852395E-01 curvature: -1.54 expect dE=-0.354E+00 dE for cont linesearch -0.182E-05 trial: gam= 1.01298 g(F)= 0.230E+00 g(S)= 0.000E+00 ort =-0.112E-02 (trialstep = 0.347E+00) search vector abs. value= 0.132E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498203141328E+03 -0.29171E-01 -0.17568E+01 1792 0.996E+00 0.137E+00 DAV: 2 -0.498244770253E+03 -0.41629E-01 -0.37124E-01 2176 0.137E+00 0.145E+00 DAV: 3 -0.498254738198E+03 -0.99679E-02 -0.35859E-02 2368 0.674E-01 0.784E-01 DAV: 4 -0.498250048617E+03 0.46896E-02 -0.33082E-02 2176 0.269E-01 0.769E-01 DAV: 5 -0.498250905307E+03 -0.85669E-03 -0.12112E-01 2464 0.215E-01 0.845E-01 DAV: 6 -0.498237094189E+03 0.13811E-01 -0.85668E-03 2144 0.252E-01 0.380E-01 DAV: 7 -0.498232417034E+03 0.46772E-02 -0.64939E-03 2304 0.188E-01 0.135E-01 DAV: 8 -0.498232673371E+03 -0.25634E-03 -0.54934E-03 2144 0.836E-02 0.240E-01 DAV: 9 -0.498232305850E+03 0.36752E-03 -0.22164E-03 2272 0.346E-02 0.551E-02 DAV: 10 -0.498232614588E+03 -0.30874E-03 -0.19561E-03 2304 0.354E-02 0.210E-01 DAV: 11 -0.498232313716E+03 0.30087E-03 -0.21589E-03 2272 0.375E-02 0.557E-02 DAV: 12 -0.498232307738E+03 0.59780E-05 -0.21618E-05 2048 0.948E-03 66 F= -.50329942E+03 E0= -.50328381E+03 d E =-.607354E-01 trial-energy change: -0.060735 1 .order -0.060599 -0.079456 -0.041743 step: 0.7156(harm= 0.7320) dis= 0.03011 next Energy= -503.321698 (dE=-0.830E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498219795247E+03 0.12518E-01 -0.19732E+01 1792 0.105E+01 0.145E+00 DAV: 2 -0.498261162354E+03 -0.41367E-01 -0.41672E-01 2176 0.145E+00 0.111E+00 DAV: 3 -0.498277346871E+03 -0.16185E-01 -0.39675E-02 2464 0.728E-01 0.790E-01 DAV: 4 -0.498269222825E+03 0.81240E-02 -0.33110E-02 2176 0.301E-01 0.727E-01 DAV: 5 -0.498270116675E+03 -0.89385E-03 -0.11842E-01 2432 0.228E-01 0.832E-01 DAV: 6 -0.498254697323E+03 0.15419E-01 -0.94152E-03 2176 0.299E-01 0.337E-01 DAV: 7 -0.498256788985E+03 -0.20917E-02 -0.90147E-03 2304 0.218E-01 0.845E-01 DAV: 8 -0.498254910393E+03 0.18786E-02 -0.53118E-03 2080 0.207E-01 0.268E-01 DAV: 9 -0.498255361499E+03 -0.45111E-03 -0.16646E-03 2144 0.618E-02 0.356E-01 DAV: 10 -0.498253049370E+03 0.23121E-02 -0.16879E-03 2112 0.763E-02 0.164E-01 DAV: 11 -0.498252641418E+03 0.40795E-03 -0.44494E-04 2144 0.443E-02 0.115E-01 DAV: 12 -0.498252564365E+03 0.77054E-04 -0.68535E-04 2016 0.238E-02 0.237E-02 DAV: 13 -0.498252566559E+03 -0.21943E-05 -0.20939E-05 1600 0.660E-03 67 F= -.50332220E+03 E0= -.50330692E+03 d E =-.835173E-01 curvature: -2.11 expect dE=-0.640E+00 dE for cont linesearch -0.171E-04 trial: gam= 1.19592 g(F)= 0.304E+00 g(S)= 0.000E+00 ort = 0.328E-02 (trialstep = 0.253E+00) search vector abs. value= 0.220E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498280172967E+03 -0.27609E-01 -0.17589E+01 1792 0.989E+00 0.151E+00 DAV: 2 -0.498312308431E+03 -0.32135E-01 -0.35838E-01 2176 0.132E+00 0.566E-01 DAV: 3 -0.498311685954E+03 0.62248E-03 -0.67578E-03 2176 0.274E-01 0.443E-01 DAV: 4 -0.498313995443E+03 -0.23095E-02 -0.53673E-03 2336 0.243E-01 0.876E-01 DAV: 5 -0.498312029650E+03 0.19658E-02 -0.65601E-03 2176 0.310E-01 0.270E-01 DAV: 6 -0.498311123646E+03 0.90600E-03 -0.56354E-03 2112 0.106E-01 0.351E-01 DAV: 7 -0.498310345648E+03 0.77800E-03 -0.29047E-03 2240 0.421E-02 0.225E-01 DAV: 8 -0.498309439409E+03 0.90624E-03 -0.18797E-04 2144 0.471E-02 0.149E-01 DAV: 9 -0.498308973413E+03 0.46600E-03 -0.10053E-04 2336 0.459E-02 0.205E-02 DAV: 10 -0.498309002977E+03 -0.29565E-04 -0.66524E-05 1952 0.207E-02 0.495E-02 DAV: 11 -0.498308982329E+03 0.20648E-04 -0.57256E-06 1568 0.883E-03 0.190E-02 DAV: 12 -0.498308989907E+03 -0.75777E-05 -0.10659E-05 1632 0.107E-02 68 F= -.50338214E+03 E0= -.50336806E+03 d E =-.599388E-01 trial-energy change: -0.059939 1 .order -0.060050 -0.077696 -0.042404 step: 0.5563(harm= 0.5563) dis= 0.03695 next Energy= -503.407727 (dE=-0.855E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498289131481E+03 0.19851E-01 -0.25383E+01 1792 0.119E+01 0.181E+00 DAV: 2 -0.498335489612E+03 -0.46358E-01 -0.51767E-01 2176 0.159E+00 0.677E-01 DAV: 3 -0.498332178232E+03 0.33114E-02 -0.94481E-03 2208 0.264E-01 0.436E-01 DAV: 4 -0.498336214979E+03 -0.40367E-02 -0.12058E-02 2432 0.364E-01 0.423E-01 DAV: 5 -0.498338518641E+03 -0.23037E-02 -0.43665E-02 2400 0.210E-01 0.696E-01 DAV: 6 -0.498333590265E+03 0.49284E-02 -0.15221E-02 2336 0.116E-01 0.231E-01 DAV: 7 -0.498331308095E+03 0.22822E-02 -0.11442E-03 2176 0.124E-01 0.136E-01 DAV: 8 -0.498330948591E+03 0.35950E-03 -0.57831E-04 2400 0.923E-02 0.131E-01 DAV: 9 -0.498330779684E+03 0.16891E-03 -0.27990E-04 2048 0.421E-02 0.400E-02 DAV: 10 -0.498330779869E+03 -0.18477E-06 -0.35092E-05 2176 0.114E-02 69 F= -.50340811E+03 E0= -.50339489E+03 d E =-.859115E-01 curvature: -1.99 expect dE=-0.423E+00 dE for cont linesearch -0.163E-04 trial: gam= 0.72818 g(F)= 0.213E+00 g(S)= 0.000E+00 ort = 0.425E-02 (trialstep = 0.313E+00) search vector abs. value= 0.138E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498353928868E+03 -0.23149E-01 -0.15735E+01 1792 0.926E+00 0.125E+00 DAV: 2 -0.498386583353E+03 -0.32654E-01 -0.34074E-01 2176 0.127E+00 0.674E-01 DAV: 3 -0.498394197081E+03 -0.76137E-02 -0.45657E-02 2464 0.526E-01 0.753E-01 DAV: 4 -0.498398337669E+03 -0.41406E-02 -0.18791E-01 2528 0.308E-01 0.850E-01 DAV: 5 -0.498385357368E+03 0.12980E-01 -0.22358E-02 2400 0.212E-01 0.244E-01 DAV: 6 -0.498384302870E+03 0.10545E-02 -0.51631E-03 2208 0.255E-01 0.445E-01 DAV: 7 -0.498384537320E+03 -0.23445E-03 -0.16951E-02 2080 0.181E-01 0.299E-01 DAV: 8 -0.498383420894E+03 0.11164E-02 -0.24754E-03 2080 0.650E-02 0.115E-01 DAV: 9 -0.498383035576E+03 0.38532E-03 -0.40192E-04 2368 0.655E-02 0.119E-01 DAV: 10 -0.498383099033E+03 -0.63457E-04 -0.28273E-03 2112 0.344E-02 0.146E-01 DAV: 11 -0.498382986996E+03 0.11204E-03 -0.10423E-03 2176 0.186E-02 0.511E-02 DAV: 12 -0.498382961802E+03 0.25193E-04 -0.33284E-05 2016 0.128E-02 0.953E-03 DAV: 13 -0.498382963339E+03 -0.15366E-05 -0.76526E-06 1536 0.419E-03 70 F= -.50346262E+03 E0= -.50344956E+03 d E =-.545024E-01 trial-energy change: -0.054502 1 .order -0.054482 -0.067691 -0.041273 step: 0.8030(harm= 0.8030) dis= 0.03545 next Energy= -503.494837 (dE=-0.867E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498340024503E+03 0.42937E-01 -0.38394E+01 1792 0.145E+01 0.193E+00 DAV: 2 -0.498417578730E+03 -0.77554E-01 -0.83357E-01 2176 0.198E+00 0.877E-01 DAV: 3 -0.498418728311E+03 -0.11496E-02 -0.26718E-02 2208 0.581E-01 0.575E-01 DAV: 4 -0.498419429704E+03 -0.70139E-03 -0.65584E-02 2208 0.347E-01 0.777E-01 DAV: 5 -0.498415123048E+03 0.43067E-02 -0.10530E-01 2496 0.232E-01 0.634E-01 DAV: 6 -0.498414252259E+03 0.87079E-03 -0.24734E-02 2144 0.237E-01 0.613E-01 DAV: 7 -0.498412690431E+03 0.15618E-02 -0.35490E-03 2240 0.220E-01 0.152E-01 DAV: 8 -0.498411743156E+03 0.94727E-03 -0.10734E-03 2016 0.872E-02 0.103E-01 DAV: 9 -0.498411464235E+03 0.27892E-03 -0.39677E-04 2208 0.501E-02 0.270E-02 DAV: 10 -0.498411483071E+03 -0.18836E-04 -0.12200E-04 2080 0.270E-02 0.397E-02 DAV: 11 -0.498411509187E+03 -0.26116E-04 -0.92186E-05 1568 0.105E-02 0.570E-02 DAV: 12 -0.498411477556E+03 0.31631E-04 -0.78475E-05 1632 0.116E-02 0.188E-02 DAV: 13 -0.498411477814E+03 -0.25817E-06 -0.32704E-05 1536 0.727E-03 71 F= -.50349463E+03 E0= -.50348207E+03 d E =-.865173E-01 curvature: -2.57 expect dE=-0.804E+00 dE for cont linesearch -0.295E-05 trial: gam= 1.50422 g(F)= 0.312E+00 g(S)= 0.000E+00 ort =-0.126E-02 (trialstep = 0.165E+00) search vector abs. value= 0.344E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498434078317E+03 -0.22601E-01 -0.11246E+01 1792 0.776E+00 0.103E+00 DAV: 2 -0.498456103829E+03 -0.22026E-01 -0.23401E-01 2176 0.105E+00 0.481E-01 DAV: 3 -0.498457338891E+03 -0.12351E-02 -0.10139E-02 2336 0.347E-01 0.360E-01 DAV: 4 -0.498457760889E+03 -0.42200E-03 -0.31983E-02 2208 0.206E-01 0.622E-01 DAV: 5 -0.498454670269E+03 0.30906E-02 -0.33178E-02 2304 0.124E-01 0.295E-01 DAV: 6 -0.498455175891E+03 -0.50562E-03 -0.51129E-03 2144 0.157E-01 0.366E-01 DAV: 7 -0.498454365689E+03 0.81020E-03 -0.12638E-03 2144 0.152E-01 0.102E-01 DAV: 8 -0.498453989600E+03 0.37609E-03 -0.27605E-04 2016 0.470E-02 0.638E-02 DAV: 9 -0.498453870525E+03 0.11907E-03 -0.47395E-05 1920 0.250E-02 0.242E-02 DAV: 10 -0.498453853851E+03 0.16674E-04 -0.24795E-05 1920 0.165E-02 0.919E-03 DAV: 11 -0.498453860881E+03 -0.70299E-05 -0.46596E-06 1536 0.730E-03 72 F= -.50353880E+03 E0= -.50352632E+03 d E =-.441669E-01 trial-energy change: -0.044167 1 .order -0.044115 -0.051397 -0.036832 step: 0.5840(harm= 0.5840) dis= 0.04708 next Energy= -503.585316 (dE=-0.907E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498366755743E+03 0.87098E-01 -0.71849E+01 1792 0.196E+01 0.275E+00 DAV: 2 -0.498506451237E+03 -0.13970E+00 -0.15136E+00 2176 0.265E+00 0.107E+00 DAV: 3 -0.498499014409E+03 0.74368E-02 -0.30530E-02 2304 0.601E-01 0.579E-01 DAV: 4 -0.498499196711E+03 -0.18230E-03 -0.43126E-02 2144 0.376E-01 0.709E-01 DAV: 5 -0.498501873246E+03 -0.26765E-02 -0.14984E-01 2432 0.242E-01 0.803E-01 DAV: 6 -0.498494999527E+03 0.68737E-02 -0.13189E-02 2336 0.163E-01 0.126E-01 DAV: 7 -0.498495056899E+03 -0.57372E-04 -0.22552E-03 2048 0.710E-02 0.110E-01 DAV: 8 -0.498495020056E+03 0.36843E-04 -0.89081E-04 2112 0.424E-02 0.541E-02 DAV: 9 -0.498494998443E+03 0.21614E-04 -0.17003E-04 2240 0.364E-02 0.315E-02 DAV: 10 -0.498494989141E+03 0.93014E-05 -0.35623E-05 2048 0.179E-02 73 F= -.50358441E+03 E0= -.50357304E+03 d E =-.897814E-01 curvature: -3.24 expect dE=-0.864E+00 dE for cont linesearch -0.407E-04 trial: gam= 0.79227 g(F)= 0.267E+00 g(S)= 0.000E+00 ort =-0.658E-02 (trialstep = 0.249E+00) search vector abs. value= 0.242E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498512940415E+03 -0.17942E-01 -0.16974E+01 1792 0.966E+00 0.123E+00 DAV: 2 -0.498546129858E+03 -0.33189E-01 -0.37044E-01 2176 0.134E+00 0.556E-01 DAV: 3 -0.498545037429E+03 0.10924E-02 -0.13931E-02 2272 0.245E-01 0.493E-01 DAV: 4 -0.498553478579E+03 -0.84412E-02 -0.11645E-01 2400 0.232E-01 0.860E-01 DAV: 5 -0.498544139409E+03 0.93392E-02 -0.70657E-03 2400 0.178E-01 0.321E-01 DAV: 6 -0.498544105252E+03 0.34157E-04 -0.19275E-02 2304 0.130E-01 0.304E-01 DAV: 7 -0.498543546743E+03 0.55851E-03 -0.18568E-03 2144 0.611E-02 0.877E-02 DAV: 8 -0.498543498827E+03 0.47916E-04 -0.48990E-04 2304 0.239E-02 0.248E-02 DAV: 9 -0.498543502849E+03 -0.40226E-05 -0.11449E-04 2080 0.166E-02 0.295E-02 DAV: 10 -0.498543502579E+03 0.26999E-06 -0.26366E-05 1568 0.825E-03 74 F= -.50363683E+03 E0= -.50362594E+03 d E =-.524124E-01 trial-energy change: -0.052412 1 .order -0.052426 -0.065263 -0.039589 step: 0.6334(harm= 0.6334) dis= 0.04220 next Energy= -503.667360 (dE=-0.829E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498494458875E+03 0.49044E-01 -0.40292E+01 1792 0.149E+01 0.187E+00 DAV: 2 -0.498573430657E+03 -0.78972E-01 -0.88157E-01 2176 0.206E+00 0.845E-01 DAV: 3 -0.498568466918E+03 0.49637E-02 -0.15053E-02 2240 0.356E-01 0.498E-01 DAV: 4 -0.498571762381E+03 -0.32955E-02 -0.32822E-02 2304 0.317E-01 0.699E-01 DAV: 5 -0.498568363788E+03 0.33986E-02 -0.61973E-02 2368 0.187E-01 0.437E-01 DAV: 6 -0.498567109787E+03 0.12540E-02 -0.11895E-02 2240 0.127E-01 0.115E-01 DAV: 7 -0.498567038860E+03 0.70927E-04 -0.10706E-03 2208 0.512E-02 0.468E-02 DAV: 8 -0.498567022775E+03 0.16085E-04 -0.18662E-04 2208 0.268E-02 0.306E-02 DAV: 9 -0.498567021921E+03 0.85415E-06 -0.10796E-04 1664 0.204E-02 0.192E-02 DAV: 10 -0.498567028653E+03 -0.67320E-05 -0.52729E-05 1696 0.120E-02 75 F= -.50366664E+03 E0= -.50365617E+03 d E =-.822256E-01 curvature: -2.92 expect dE=-0.643E+00 dE for cont linesearch -0.215E-04 trial: gam= 0.79174 g(F)= 0.220E+00 g(S)= 0.000E+00 ort =-0.421E-02 (trialstep = 0.326E+00) search vector abs. value= 0.173E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498580819105E+03 -0.13797E-01 -0.20563E+01 1792 0.106E+01 0.117E+00 DAV: 2 -0.498618678979E+03 -0.37860E-01 -0.44034E-01 2176 0.146E+00 0.561E-01 DAV: 3 -0.498616430897E+03 0.22481E-02 -0.86898E-03 2240 0.257E-01 0.368E-01 DAV: 4 -0.498619377076E+03 -0.29462E-02 -0.23746E-02 2272 0.224E-01 0.645E-01 DAV: 5 -0.498616616601E+03 0.27605E-02 -0.48946E-02 2400 0.149E-01 0.378E-01 DAV: 6 -0.498615692070E+03 0.92453E-03 -0.81106E-03 2336 0.106E-01 0.813E-02 DAV: 7 -0.498615646118E+03 0.45952E-04 -0.47038E-04 2176 0.405E-02 0.283E-02 DAV: 8 -0.498615625980E+03 0.20139E-04 -0.53277E-05 2112 0.232E-02 0.179E-02 DAV: 9 -0.498615617623E+03 0.83564E-05 -0.22478E-05 1568 0.175E-02 76 F= -.50372157E+03 E0= -.50371112E+03 d E =-.549276E-01 trial-energy change: -0.054928 1 .order -0.055050 -0.070670 -0.039429 step: 0.7613(harm= 0.7375) dis= 0.04704 next Energy= -503.747596 (dE=-0.810E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498568987594E+03 0.46638E-01 -0.36586E+01 1792 0.141E+01 0.157E+00 DAV: 2 -0.498636942331E+03 -0.67955E-01 -0.78884E-01 2176 0.195E+00 0.757E-01 DAV: 3 -0.498633313754E+03 0.36286E-02 -0.17466E-02 2208 0.339E-01 0.535E-01 DAV: 4 -0.498644548462E+03 -0.11235E-01 -0.90296E-02 2304 0.320E-01 0.840E-01 DAV: 5 -0.498632007491E+03 0.12541E-01 -0.21813E-02 2336 0.220E-01 0.176E-01 DAV: 6 -0.498632165728E+03 -0.15824E-03 -0.26822E-03 2176 0.127E-01 0.123E-01 DAV: 7 -0.498632082140E+03 0.83588E-04 -0.20434E-03 2304 0.638E-02 0.763E-02 DAV: 8 -0.498632049473E+03 0.32667E-04 -0.50856E-04 2176 0.256E-02 0.429E-02 DAV: 9 -0.498632049391E+03 0.81713E-07 -0.14820E-04 2016 0.182E-02 0.198E-02 DAV: 10 -0.498632053994E+03 -0.46031E-05 -0.34659E-05 1504 0.836E-03 77 F= -.50374708E+03 E0= -.50373648E+03 d E =-.804423E-01 curvature: -2.93 expect dE=-0.717E+00 dE for cont linesearch -0.109E-04 trial: gam= 1.09819 g(F)= 0.245E+00 g(S)= 0.000E+00 ort =-0.254E-02 (trialstep = 0.307E+00) search vector abs. value= 0.232E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498633835271E+03 -0.17859E-02 -0.24660E+01 1792 0.114E+01 0.170E+00 DAV: 2 -0.498680860513E+03 -0.47025E-01 -0.54735E-01 2176 0.161E+00 0.765E-01 DAV: 3 -0.498678986018E+03 0.18745E-02 -0.26354E-02 2176 0.312E-01 0.595E-01 DAV: 4 -0.498689654627E+03 -0.10669E-01 -0.13466E-01 2304 0.310E-01 0.873E-01 DAV: 5 -0.498679572649E+03 0.10082E-01 -0.12997E-02 2368 0.234E-01 0.501E-01 DAV: 6 -0.498677852680E+03 0.17200E-02 -0.46776E-03 2176 0.220E-01 0.301E-01 DAV: 7 -0.498678699451E+03 -0.84677E-03 -0.25808E-02 2272 0.123E-01 0.428E-01 DAV: 8 -0.498677077548E+03 0.16219E-02 -0.98584E-03 2176 0.871E-02 0.963E-02 DAV: 9 -0.498677228484E+03 -0.15094E-03 -0.30380E-03 2272 0.384E-02 0.177E-01 DAV: 10 -0.498676973744E+03 0.25474E-03 -0.60110E-04 2144 0.422E-02 0.591E-02 DAV: 11 -0.498676958986E+03 0.14757E-04 -0.11621E-04 2144 0.153E-02 0.221E-02 DAV: 12 -0.498676953587E+03 0.53987E-05 -0.84201E-06 1440 0.673E-03 78 F= -.50379963E+03 E0= -.50378899E+03 d E =-.525464E-01 trial-energy change: -0.052546 1 .order -0.052536 -0.074370 -0.030702 step: 0.5233(harm= 0.5233) dis= 0.03287 next Energy= -503.810410 (dE=-0.633E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498660912943E+03 0.16046E-01 -0.12167E+01 1792 0.805E+00 0.118E+00 DAV: 2 -0.498684333757E+03 -0.23421E-01 -0.26952E-01 2176 0.113E+00 0.557E-01 DAV: 3 -0.498684390015E+03 -0.56258E-04 -0.15135E-02 2208 0.265E-01 0.494E-01 DAV: 4 -0.498689237416E+03 -0.48474E-02 -0.87081E-02 2240 0.223E-01 0.784E-01 DAV: 5 -0.498682792765E+03 0.64447E-02 -0.17886E-02 2336 0.178E-01 0.312E-01 DAV: 6 -0.498682340682E+03 0.45208E-03 -0.27746E-03 2240 0.136E-01 0.136E-01 DAV: 7 -0.498682164337E+03 0.17634E-03 -0.25430E-03 2080 0.676E-02 0.990E-02 DAV: 8 -0.498682117229E+03 0.47108E-04 -0.69274E-04 2176 0.311E-02 0.391E-02 DAV: 9 -0.498682127324E+03 -0.10094E-04 -0.24310E-04 2144 0.233E-02 0.460E-02 DAV: 10 -0.498682109251E+03 0.18072E-04 -0.67836E-05 1568 0.136E-02 0.620E-03 DAV: 11 -0.498682111337E+03 -0.20859E-05 -0.42885E-06 1504 0.494E-03 79 F= -.50381040E+03 E0= -.50379975E+03 d E =-.633188E-01 curvature: -2.51 expect dE=-0.401E+00 dE for cont linesearch -0.431E-07 trial: gam= 0.64076 g(F)= 0.160E+00 g(S)= 0.000E+00 ort =-0.200E-03 (trialstep = 0.350E+00) search vector abs. value= 0.111E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498692883223E+03 -0.10774E-01 -0.14802E+01 1792 0.862E+00 0.114E+00 DAV: 2 -0.498722334483E+03 -0.29451E-01 -0.31668E-01 2176 0.121E+00 0.569E-01 DAV: 3 -0.498720664658E+03 0.16698E-02 -0.15308E-02 2240 0.310E-01 0.434E-01 DAV: 4 -0.498722068539E+03 -0.14039E-02 -0.20519E-02 2208 0.237E-01 0.524E-01 DAV: 5 -0.498725890013E+03 -0.38215E-02 -0.93239E-02 2368 0.183E-01 0.735E-01 DAV: 6 -0.498719322423E+03 0.65676E-02 -0.97358E-03 2272 0.147E-01 0.132E-01 DAV: 7 -0.498719367425E+03 -0.45002E-04 -0.29396E-03 2208 0.937E-02 0.145E-01 DAV: 8 -0.498719148173E+03 0.21925E-03 -0.11131E-03 2080 0.509E-02 0.246E-02 DAV: 9 -0.498719143914E+03 0.42587E-05 -0.57141E-05 2048 0.164E-02 80 F= -.50385246E+03 E0= -.50384183E+03 d E =-.420653E-01 trial-energy change: -0.042065 1 .order -0.041989 -0.055923 -0.028056 step: 0.7033(harm= 0.7033) dis= 0.02910 next Energy= -503.866511 (dE=-0.561E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498701203778E+03 0.17944E-01 -0.14995E+01 1792 0.869E+00 0.115E+00 DAV: 2 -0.498731473308E+03 -0.30270E-01 -0.32265E-01 2176 0.123E+00 0.585E-01 DAV: 3 -0.498730154420E+03 0.13189E-02 -0.17604E-02 2272 0.336E-01 0.496E-01 DAV: 4 -0.498730274742E+03 -0.12032E-03 -0.12611E-02 2208 0.256E-01 0.422E-01 DAV: 5 -0.498736172607E+03 -0.58979E-02 -0.77891E-02 2368 0.197E-01 0.769E-01 DAV: 6 -0.498728038986E+03 0.81336E-02 -0.93419E-03 2304 0.150E-01 0.151E-01 DAV: 7 -0.498728162727E+03 -0.12374E-03 -0.49143E-03 2240 0.101E-01 0.188E-01 DAV: 8 -0.498727822060E+03 0.34067E-03 -0.26247E-03 2144 0.531E-02 0.394E-02 DAV: 9 -0.498727815271E+03 0.67888E-05 -0.14966E-04 2048 0.155E-02 0.151E-02 DAV: 10 -0.498727816618E+03 -0.13465E-05 -0.16036E-05 1440 0.734E-03 81 F= -.50386637E+03 E0= -.50385576E+03 d E =-.559715E-01 curvature: -2.45 expect dE=-0.564E+00 dE for cont linesearch -0.416E-05 trial: gam= 1.42690 g(F)= 0.230E+00 g(S)= 0.000E+00 ort =-0.137E-02 (trialstep = 0.188E+00) search vector abs. value= 0.249E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498743829669E+03 -0.16014E-01 -0.11082E+01 1792 0.731E+00 0.804E-01 DAV: 2 -0.498763381793E+03 -0.19552E-01 -0.21687E-01 2176 0.970E-01 0.368E-01 DAV: 3 -0.498762783823E+03 0.59797E-03 -0.73614E-03 2208 0.170E-01 0.327E-01 DAV: 4 -0.498766435600E+03 -0.36518E-02 -0.54043E-02 2368 0.159E-01 0.649E-01 DAV: 5 -0.498762086201E+03 0.43494E-02 -0.73284E-03 2272 0.136E-01 0.106E-01 DAV: 6 -0.498762166119E+03 -0.79918E-04 -0.13705E-03 2144 0.671E-02 0.973E-02 DAV: 7 -0.498762031290E+03 0.13483E-03 -0.16490E-04 2112 0.358E-02 0.332E-02 DAV: 8 -0.498762026273E+03 0.50167E-05 -0.41273E-05 2176 0.130E-02 82 F= -.50390448E+03 E0= -.50389388E+03 d E =-.381060E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.038106 1 .order -0.038103 -0.042885 -0.033321 step: 0.7521(harm= 0.8431) dis= 0.05472 next Energy= -503.962517 (dE=-0.961E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498638180009E+03 0.12385E+00 -0.99799E+01 1792 0.219E+01 0.242E+00 DAV: 2 -0.498819707577E+03 -0.18153E+00 -0.19955E+00 2176 0.292E+00 0.109E+00 DAV: 3 -0.498809995363E+03 0.97122E-02 -0.35676E-02 2176 0.489E-01 0.682E-01 DAV: 4 -0.498826430885E+03 -0.16436E-01 -0.19210E-01 2304 0.552E-01 0.783E-01 DAV: 5 -0.498814324985E+03 0.12106E-01 -0.14276E-02 2368 0.301E-01 0.675E-01 DAV: 6 -0.498809718838E+03 0.46061E-02 -0.35416E-03 2208 0.192E-01 0.562E-01 DAV: 7 -0.498815738257E+03 -0.60194E-02 -0.15519E-01 2592 0.274E-01 0.783E-01 DAV: 8 -0.498806720383E+03 0.90179E-02 -0.17230E-02 2112 0.185E-01 0.616E-02 DAV: 9 -0.498806760835E+03 -0.40452E-04 -0.64206E-04 2176 0.452E-02 0.646E-02 DAV: 10 -0.498806908635E+03 -0.14780E-03 -0.26242E-03 2272 0.375E-02 0.152E-01 DAV: 11 -0.498806740326E+03 0.16831E-03 -0.86567E-04 2080 0.300E-02 0.900E-03 DAV: 12 -0.498806744726E+03 -0.44001E-05 -0.18517E-05 2048 0.886E-03 83 F= -.50396079E+03 E0= -.50395028E+03 d E =-.944203E-01 curvature: -4.52 expect dE=-0.973E+00 dE for cont linesearch -0.912E-03 trial: gam= 0.78027 g(F)= 0.215E+00 g(S)= 0.000E+00 ort = 0.224E-01 (trialstep = 0.301E+00) search vector abs. value= 0.177E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498817746031E+03 -0.11006E-01 -0.20823E+01 1792 0.101E+01 0.152E+00 DAV: 2 -0.498858054923E+03 -0.40309E-01 -0.42929E-01 2176 0.139E+00 0.630E-01 DAV: 3 -0.498861118357E+03 -0.30634E-02 -0.20831E-02 2272 0.405E-01 0.762E-01 DAV: 4 -0.498855535246E+03 0.55831E-02 -0.88747E-03 2432 0.333E-01 0.332E-01 DAV: 5 -0.498853830600E+03 0.17046E-02 -0.37810E-03 2144 0.150E-01 0.175E-01 DAV: 6 -0.498853381173E+03 0.44943E-03 -0.20599E-03 2176 0.102E-01 0.120E-01 DAV: 7 -0.498853387421E+03 -0.62483E-05 -0.26851E-03 2272 0.424E-02 0.108E-01 DAV: 8 -0.498853316492E+03 0.70929E-04 -0.39511E-04 2144 0.212E-02 0.531E-02 DAV: 9 -0.498853294350E+03 0.22142E-04 -0.19267E-05 2144 0.123E-02 0.259E-02 DAV: 10 -0.498853293198E+03 0.11520E-05 -0.13629E-05 1664 0.100E-02 84 F= -.50401078E+03 E0= -.50400026E+03 d E =-.499907E-01 trial-energy change: -0.049991 1 .order -0.049999 -0.070068 -0.029930 step: 0.5252(harm= 0.5252) dis= 0.02596 next Energy= -504.021949 (dE=-0.612E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498842134269E+03 0.11160E-01 -0.11579E+01 1792 0.752E+00 0.112E+00 DAV: 2 -0.498864455664E+03 -0.22321E-01 -0.23881E-01 2176 0.104E+00 0.470E-01 DAV: 3 -0.498867343700E+03 -0.28880E-02 -0.79570E-03 2272 0.309E-01 0.642E-01 DAV: 4 -0.498863014156E+03 0.43295E-02 -0.47487E-03 2400 0.254E-01 0.257E-01 DAV: 5 -0.498862048630E+03 0.96553E-03 -0.20065E-03 2144 0.114E-01 0.114E-01 DAV: 6 -0.498861984126E+03 0.64504E-04 -0.13463E-03 2176 0.685E-02 0.119E-01 DAV: 7 -0.498861912855E+03 0.71271E-04 -0.16788E-03 2240 0.292E-02 0.585E-02 DAV: 8 -0.498861896731E+03 0.16125E-04 -0.13225E-04 2176 0.139E-02 0.330E-02 DAV: 9 -0.498861887356E+03 0.93744E-05 -0.89605E-06 1664 0.863E-03 85 F= -.50402179E+03 E0= -.50401128E+03 d E =-.609998E-01 curvature: -1.99 expect dE=-0.344E+00 dE for cont linesearch -0.187E-05 trial: gam= 0.89984 g(F)= 0.173E+00 g(S)= 0.000E+00 ort =-0.129E-02 (trialstep = 0.346E+00) search vector abs. value= 0.160E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498861142733E+03 0.75400E-03 -0.22216E+01 1792 0.104E+01 0.140E+00 DAV: 2 -0.498902209355E+03 -0.41067E-01 -0.44602E-01 2176 0.141E+00 0.632E-01 DAV: 3 -0.498901938645E+03 0.27071E-03 -0.81516E-03 2144 0.298E-01 0.601E-01 DAV: 4 -0.498901416498E+03 0.52215E-03 -0.65182E-03 2336 0.255E-01 0.438E-01 DAV: 5 -0.498904625996E+03 -0.32095E-02 -0.32326E-02 2272 0.205E-01 0.702E-01 DAV: 6 -0.498899769427E+03 0.48566E-02 -0.23578E-02 2336 0.132E-01 0.227E-01 DAV: 7 -0.498898811605E+03 0.95782E-03 -0.17889E-03 2176 0.986E-02 0.434E-02 DAV: 8 -0.498898840838E+03 -0.29233E-04 -0.26029E-04 2144 0.347E-02 0.482E-02 DAV: 9 -0.498898812945E+03 0.27893E-04 -0.42649E-05 1920 0.169E-02 0.132E-02 DAV: 10 -0.498898818793E+03 -0.58476E-05 -0.17252E-05 1440 0.986E-03 86 F= -.50406111E+03 E0= -.50405062E+03 d E =-.393177E-01 trial-energy change: -0.039318 1 .order -0.039319 -0.059285 -0.019353 step: 0.5133(harm= 0.5133) dis= 0.02745 next Energy= -504.065800 (dE=-0.440E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498893568731E+03 0.52442E-02 -0.52157E+00 1792 0.507E+00 0.671E-01 DAV: 2 -0.498903193223E+03 -0.96245E-02 -0.10478E-01 2176 0.683E-01 0.306E-01 DAV: 3 -0.498903311727E+03 -0.11850E-03 -0.20810E-03 2176 0.151E-01 0.311E-01 DAV: 4 -0.498902981645E+03 0.33008E-03 -0.19426E-03 2272 0.124E-01 0.233E-01 DAV: 5 -0.498903896491E+03 -0.91485E-03 -0.11595E-02 2240 0.109E-01 0.433E-01 DAV: 6 -0.498902418215E+03 0.14783E-02 -0.84731E-03 2368 0.724E-02 0.743E-02 DAV: 7 -0.498902393798E+03 0.24417E-04 -0.22417E-04 2144 0.343E-02 0.280E-02 DAV: 8 -0.498902389720E+03 0.40778E-05 -0.27012E-05 2048 0.119E-02 87 F= -.50406575E+03 E0= -.50405526E+03 d E =-.439608E-01 curvature: -2.40 expect dE=-0.322E+00 dE for cont linesearch -0.609E-06 trial: gam= 0.66124 g(F)= 0.134E+00 g(S)= 0.000E+00 ort =-0.638E-03 (trialstep = 0.379E+00) search vector abs. value= 0.834E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498916488660E+03 -0.14095E-01 -0.13293E+01 1792 0.830E+00 0.103E+00 DAV: 2 -0.498942521916E+03 -0.26033E-01 -0.27536E-01 2176 0.114E+00 0.618E-01 DAV: 3 -0.498944898904E+03 -0.23770E-02 -0.11973E-02 2368 0.369E-01 0.482E-01 DAV: 4 -0.498939419396E+03 0.54795E-02 -0.66961E-03 2080 0.227E-01 0.280E-01 DAV: 5 -0.498947193535E+03 -0.77741E-02 -0.13074E-02 2176 0.295E-01 0.717E-01 DAV: 6 -0.498939054713E+03 0.81388E-02 -0.88752E-03 2016 0.209E-01 0.143E-01 DAV: 7 -0.498939796525E+03 -0.74181E-03 -0.70454E-03 2208 0.105E-01 0.241E-01 DAV: 8 -0.498939133919E+03 0.66261E-03 -0.20492E-03 2112 0.543E-02 0.947E-02 DAV: 9 -0.498939035572E+03 0.98347E-04 -0.13881E-04 2272 0.212E-02 0.605E-02 DAV: 10 -0.498939004729E+03 0.30843E-04 -0.24515E-05 1696 0.121E-02 0.387E-02 DAV: 11 -0.498938980261E+03 0.24468E-04 -0.16499E-05 1664 0.152E-02 0.743E-03 DAV: 12 -0.498938981455E+03 -0.11945E-05 -0.11983E-05 1536 0.570E-03 88 F= -.50410232E+03 E0= -.50409179E+03 d E =-.365715E-01 trial-energy change: -0.036572 1 .order -0.036486 -0.050845 -0.022127 step: 0.6625(harm= 0.6714) dis= 0.02128 next Energy= -504.110624 (dE=-0.449E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498934998923E+03 0.39813E-02 -0.74183E+00 1792 0.621E+00 0.770E-01 DAV: 2 -0.498949434076E+03 -0.14435E-01 -0.15347E-01 2176 0.857E-01 0.454E-01 DAV: 3 -0.498951209792E+03 -0.17757E-02 -0.68107E-03 2208 0.275E-01 0.394E-01 DAV: 4 -0.498947797667E+03 0.34121E-02 -0.82197E-03 2048 0.180E-01 0.261E-01 DAV: 5 -0.498950843191E+03 -0.30455E-02 -0.32814E-02 2432 0.145E-01 0.564E-01 DAV: 6 -0.498949535292E+03 0.13079E-02 -0.50955E-03 2176 0.132E-01 0.390E-01 DAV: 7 -0.498947637649E+03 0.18976E-02 -0.14784E-03 2048 0.135E-01 0.949E-02 DAV: 8 -0.498947565714E+03 0.71936E-04 -0.59382E-04 2144 0.403E-02 0.764E-02 DAV: 9 -0.498947535315E+03 0.30399E-04 -0.55195E-05 1984 0.118E-02 0.564E-02 DAV: 10 -0.498947484507E+03 0.50808E-04 -0.24133E-05 1664 0.160E-02 0.221E-02 DAV: 11 -0.498947481314E+03 0.31933E-05 -0.15261E-05 1536 0.717E-03 89 F= -.50411069E+03 E0= -.50410010E+03 d E =-.449418E-01 curvature: -2.09 expect dE=-0.206E+00 dE for cont linesearch -0.225E-05 trial: gam= 0.72059 g(F)= 0.987E-01 g(S)= 0.000E+00 ort = 0.949E-03 (trialstep = 0.436E+00) search vector abs. value= 0.533E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498953834281E+03 -0.63498E-02 -0.11802E+01 1792 0.783E+00 0.107E+00 DAV: 2 -0.498976686029E+03 -0.22852E-01 -0.26172E-01 2176 0.113E+00 0.539E-01 DAV: 3 -0.498978091303E+03 -0.14053E-02 -0.84769E-03 2080 0.284E-01 0.563E-01 DAV: 4 -0.498976231179E+03 0.18601E-02 -0.66483E-03 2208 0.268E-01 0.330E-01 DAV: 5 -0.498976472349E+03 -0.24117E-03 -0.14156E-02 2208 0.144E-01 0.488E-01 DAV: 6 -0.498974727527E+03 0.17448E-02 -0.11002E-02 2400 0.819E-02 0.183E-01 DAV: 7 -0.498974174249E+03 0.55328E-03 -0.80243E-04 2016 0.673E-02 0.365E-02 DAV: 8 -0.498974215288E+03 -0.41039E-04 -0.14646E-04 2272 0.308E-02 0.498E-02 DAV: 9 -0.498974180677E+03 0.34611E-04 -0.22389E-05 1472 0.162E-02 0.127E-02 DAV: 10 -0.498974182702E+03 -0.20256E-05 -0.95039E-06 1536 0.749E-03 90 F= -.50413602E+03 E0= -.50412548E+03 d E =-.253260E-01 trial-energy change: -0.025326 1 .order -0.025370 -0.043338 -0.007402 step: 0.5257(harm= 0.5257) dis= 0.01333 next Energy= -504.136826 (dE=-0.261E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498974370461E+03 -0.18978E-03 -0.50066E-01 1792 0.161E+00 0.218E-01 DAV: 2 -0.498975353298E+03 -0.98284E-03 -0.11206E-02 2176 0.233E-01 0.114E-01 DAV: 3 -0.498975503835E+03 -0.15054E-03 -0.78345E-04 1984 0.636E-02 0.146E-01 DAV: 4 -0.498975364352E+03 0.13948E-03 -0.24295E-03 2112 0.567E-02 0.125E-01 DAV: 5 -0.498975606854E+03 -0.24250E-03 -0.49327E-03 2336 0.445E-02 0.212E-01 DAV: 6 -0.498975240196E+03 0.36666E-03 -0.13208E-03 2208 0.360E-02 0.127E-02 DAV: 7 -0.498975243708E+03 -0.35127E-05 -0.23059E-05 2016 0.107E-02 91 F= -.50413678E+03 E0= -.50412622E+03 d E =-.260817E-01 curvature: -1.41 expect dE=-0.125E+00 dE for cont linesearch -0.325E-06 trial: gam= 0.90927 g(F)= 0.889E-01 g(S)= 0.000E+00 ort =-0.351E-03 (trialstep = 0.454E+00) search vector abs. value= 0.529E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498986236010E+03 -0.10996E-01 -0.11572E+01 1792 0.799E+00 0.103E+00 DAV: 2 -0.499007667771E+03 -0.21432E-01 -0.25020E-01 2176 0.112E+00 0.414E-01 DAV: 3 -0.499006555487E+03 0.11123E-02 -0.64365E-03 2176 0.223E-01 0.284E-01 DAV: 4 -0.499008498151E+03 -0.19427E-02 -0.34726E-03 2240 0.196E-01 0.463E-01 DAV: 5 -0.499005996686E+03 0.25015E-02 -0.27468E-03 2240 0.182E-01 0.121E-01 DAV: 6 -0.499005819892E+03 0.17679E-03 -0.11807E-03 2080 0.729E-02 0.818E-02 DAV: 7 -0.499005905264E+03 -0.85372E-04 -0.22918E-03 2208 0.350E-02 0.135E-01 DAV: 8 -0.499005776560E+03 0.12870E-03 -0.99017E-04 2272 0.228E-02 0.207E-02 DAV: 9 -0.499005778442E+03 -0.18821E-05 -0.15178E-05 1856 0.941E-03 92 F= -.50416615E+03 E0= -.50415558E+03 d E =-.293793E-01 trial-energy change: -0.029379 1 .order -0.029326 -0.040196 -0.018455 step: 0.8391(harm= 0.8391) dis= 0.01779 next Energy= -504.173934 (dE=-0.372E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499000560905E+03 0.52157E-02 -0.83358E+00 1792 0.678E+00 0.875E-01 DAV: 2 -0.499016041581E+03 -0.15481E-01 -0.18018E-01 2176 0.948E-01 0.355E-01 DAV: 3 -0.499015529711E+03 0.51187E-03 -0.49459E-03 2176 0.199E-01 0.270E-01 DAV: 4 -0.499016093123E+03 -0.56341E-03 -0.37416E-03 2176 0.163E-01 0.347E-01 DAV: 5 -0.499015180177E+03 0.91295E-03 -0.90587E-03 2272 0.153E-01 0.265E-01 DAV: 6 -0.499015098001E+03 0.82176E-04 -0.11267E-02 2240 0.744E-02 0.226E-01 DAV: 7 -0.499014646708E+03 0.45129E-03 -0.14825E-03 2208 0.522E-02 0.261E-02 DAV: 8 -0.499014652673E+03 -0.59653E-05 -0.72086E-05 2080 0.189E-02 93 F= -.50417394E+03 E0= -.50416333E+03 d E =-.371601E-01 curvature: -2.51 expect dE=-0.250E+00 dE for cont linesearch -0.394E-06 trial: gam= 1.11898 g(F)= 0.999E-01 g(S)= 0.000E+00 ort =-0.288E-03 (trialstep = 0.369E+00) search vector abs. value= 0.762E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499025418506E+03 -0.10772E-01 -0.97476E+00 1792 0.735E+00 0.838E-01 DAV: 2 -0.499045182261E+03 -0.19764E-01 -0.20678E-01 2112 0.103E+00 0.493E-01 DAV: 3 -0.499046531778E+03 -0.13495E-02 -0.14321E-02 2080 0.310E-01 0.618E-01 DAV: 4 -0.499042986199E+03 0.35456E-02 -0.43128E-03 2208 0.239E-01 0.271E-01 DAV: 5 -0.499042001049E+03 0.98515E-03 -0.34803E-03 1984 0.139E-01 0.140E-01 DAV: 6 -0.499042574758E+03 -0.57371E-03 -0.11946E-02 2240 0.782E-02 0.294E-01 DAV: 7 -0.499041927120E+03 0.64764E-03 -0.34713E-03 2240 0.505E-02 0.379E-02 DAV: 8 -0.499041919470E+03 0.76501E-05 -0.64133E-05 2208 0.197E-02 94 F= -.50420027E+03 E0= -.50418971E+03 d E =-.263333E-01 trial-energy change: -0.026333 1 .order -0.026398 -0.036723 -0.016073 step: 0.6659(harm= 0.6558) dis= 0.01717 next Energy= -504.206710 (dE=-0.328E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499038305571E+03 0.36215E-02 -0.63286E+00 1792 0.592E+00 0.675E-01 DAV: 2 -0.499051109177E+03 -0.12804E-01 -0.13438E-01 2176 0.831E-01 0.407E-01 DAV: 3 -0.499053165282E+03 -0.20561E-02 -0.69206E-03 2080 0.262E-01 0.572E-01 DAV: 4 -0.499049531117E+03 0.36342E-02 -0.32449E-03 2176 0.199E-01 0.215E-01 DAV: 5 -0.499049018492E+03 0.51262E-03 -0.19432E-03 1952 0.111E-01 0.756E-02 DAV: 6 -0.499049465834E+03 -0.44734E-03 -0.57469E-03 2272 0.618E-02 0.242E-01 DAV: 7 -0.499049014356E+03 0.45148E-03 -0.28387E-03 2272 0.379E-02 0.254E-02 DAV: 8 -0.499049015028E+03 -0.67188E-06 -0.37976E-05 2144 0.134E-02 95 F= -.50420648E+03 E0= -.50419597E+03 d E =-.325424E-01 curvature: -2.51 expect dE=-0.236E+00 dE for cont linesearch -0.647E-05 trial: gam= 0.94239 g(F)= 0.943E-01 g(S)= 0.000E+00 ort =-0.140E-02 (trialstep = 0.425E+00) search vector abs. value= 0.768E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499051010590E+03 -0.19962E-02 -0.13827E+01 1792 0.876E+00 0.120E+00 DAV: 2 -0.499084151630E+03 -0.33141E-01 -0.30246E-01 2176 0.126E+00 0.969E-01 DAV: 3 -0.499083811475E+03 0.34015E-03 -0.25797E-02 2432 0.553E-01 0.596E-01 DAV: 4 -0.499076064389E+03 0.77471E-02 -0.75560E-03 2016 0.263E-01 0.394E-01 DAV: 5 -0.499080533532E+03 -0.44691E-02 -0.29601E-02 2112 0.357E-01 0.655E-01 DAV: 6 -0.499074361474E+03 0.61721E-02 -0.21298E-02 2144 0.197E-01 0.305E-01 DAV: 7 -0.499074290237E+03 0.71237E-04 -0.13089E-02 2208 0.138E-01 0.248E-01 DAV: 8 -0.499073516947E+03 0.77329E-03 -0.31885E-03 2112 0.680E-02 0.837E-02 DAV: 9 -0.499073448178E+03 0.68769E-04 -0.25140E-04 2208 0.276E-02 0.254E-02 DAV: 10 -0.499073473853E+03 -0.25675E-04 -0.13214E-04 2112 0.219E-02 0.441E-02 DAV: 11 -0.499073468789E+03 0.50640E-05 -0.42295E-05 1696 0.117E-02 96 F= -.50423011E+03 E0= -.50421963E+03 d E =-.236367E-01 trial-energy change: -0.023637 1 .order -0.023726 -0.039462 -0.007990 step: 0.5348(harm= 0.5324) dis= 0.01427 next Energy= -504.231149 (dE=-0.247E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499073248477E+03 0.22538E-03 -0.93016E-01 1792 0.227E+00 0.312E-01 DAV: 2 -0.499075739808E+03 -0.24913E-02 -0.20306E-02 2176 0.329E-01 0.296E-01 DAV: 3 -0.499075962378E+03 -0.22257E-03 -0.21485E-03 2272 0.152E-01 0.254E-01 DAV: 4 -0.499074848848E+03 0.11135E-02 -0.19377E-03 1984 0.882E-02 0.137E-01 DAV: 5 -0.499075263841E+03 -0.41499E-03 -0.93571E-03 2368 0.596E-02 0.263E-01 DAV: 6 -0.499074805468E+03 0.45837E-03 -0.25411E-03 2272 0.495E-02 0.735E-02 DAV: 7 -0.499074748397E+03 0.57071E-04 -0.14223E-04 2176 0.309E-02 0.224E-02 DAV: 8 -0.499074749427E+03 -0.10294E-05 -0.23203E-05 2144 0.121E-02 97 F= -.50423115E+03 E0= -.50422068E+03 d E =-.246690E-01 curvature: -2.20 expect dE=-0.167E+00 dE for cont linesearch -0.826E-06 trial: gam= 0.78338 g(F)= 0.758E-01 g(S)= 0.000E+00 ort =-0.537E-03 (trialstep = 0.447E+00) search vector abs. value= 0.546E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499079868447E+03 -0.51200E-02 -0.11454E+01 1792 0.792E+00 0.116E+00 DAV: 2 -0.499100555628E+03 -0.20687E-01 -0.23412E-01 2176 0.108E+00 0.415E-01 DAV: 3 -0.499099103408E+03 0.14522E-02 -0.45214E-03 2240 0.190E-01 0.235E-01 DAV: 4 -0.499102853592E+03 -0.37502E-02 -0.15667E-02 2304 0.209E-01 0.610E-01 DAV: 5 -0.499099945206E+03 0.29084E-02 -0.37520E-02 2272 0.140E-01 0.361E-01 DAV: 6 -0.499098769283E+03 0.11759E-02 -0.38726E-03 2240 0.753E-02 0.612E-02 DAV: 7 -0.499098763268E+03 0.60146E-05 -0.24942E-04 2208 0.397E-02 0.314E-02 DAV: 8 -0.499098767086E+03 -0.38176E-05 -0.37794E-05 2176 0.159E-02 98 F= -.50425404E+03 E0= -.50424365E+03 d E =-.228981E-01 trial-energy change: -0.022898 1 .order -0.022823 -0.033664 -0.011982 step: 0.6858(harm= 0.6935) dis= 0.01755 next Energy= -504.257264 (dE=-0.261E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499097292189E+03 0.14711E-02 -0.32850E+00 1792 0.425E+00 0.623E-01 DAV: 2 -0.499103272937E+03 -0.59807E-02 -0.67271E-02 2176 0.579E-01 0.225E-01 DAV: 3 -0.499103112564E+03 0.16037E-03 -0.14621E-03 2112 0.111E-01 0.186E-01 DAV: 4 -0.499103541864E+03 -0.42930E-03 -0.21754E-03 2176 0.109E-01 0.243E-01 DAV: 5 -0.499103588353E+03 -0.46489E-04 -0.10039E-02 2176 0.899E-02 0.326E-01 DAV: 6 -0.499102752178E+03 0.83618E-03 -0.33047E-03 2336 0.521E-02 0.397E-02 DAV: 7 -0.499102743299E+03 0.88793E-05 -0.85115E-05 2176 0.238E-02 99 F= -.50425738E+03 E0= -.50424700E+03 d E =-.262323E-01 curvature: -2.51 expect dE=-0.205E+00 dE for cont linesearch -0.602E-05 trial: gam= 1.06797 g(F)= 0.818E-01 g(S)= 0.000E+00 ort = 0.114E-02 (trialstep = 0.382E+00) search vector abs. value= 0.707E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499107737300E+03 -0.49851E-02 -0.94254E+00 1792 0.723E+00 0.106E+00 DAV: 2 -0.499127430227E+03 -0.19693E-01 -0.19967E-01 2176 0.100E+00 0.566E-01 DAV: 3 -0.499135793856E+03 -0.83636E-02 -0.12947E-02 2336 0.387E-01 0.842E-01 DAV: 4 -0.499124750029E+03 0.11044E-01 -0.68117E-03 2272 0.315E-01 0.270E-01 DAV: 5 -0.499124009339E+03 0.74069E-03 -0.24812E-03 2080 0.137E-01 0.738E-02 DAV: 6 -0.499124360388E+03 -0.35105E-03 -0.41875E-03 2208 0.630E-02 0.213E-01 DAV: 7 -0.499124014011E+03 0.34638E-03 -0.30361E-03 2432 0.353E-02 0.369E-02 DAV: 8 -0.499124008800E+03 0.52114E-05 -0.63915E-05 2048 0.136E-02 100 F= -.50427765E+03 E0= -.50426741E+03 d E =-.202740E-01 trial-energy change: -0.020274 1 .order -0.020280 -0.031717 -0.008842 step: 0.5295(harm= 0.5295) dis= 0.01549 next Energy= -504.279368 (dE=-0.220E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499123662678E+03 0.35133E-03 -0.14095E+00 1792 0.280E+00 0.409E-01 DAV: 2 -0.499126520121E+03 -0.28574E-02 -0.29938E-02 2176 0.385E-01 0.215E-01 DAV: 3 -0.499128429026E+03 -0.19089E-02 -0.19642E-03 2304 0.147E-01 0.413E-01 DAV: 4 -0.499126205086E+03 0.22239E-02 -0.12069E-03 2304 0.125E-01 0.104E-01 DAV: 5 -0.499126144008E+03 0.61079E-04 -0.51676E-04 2048 0.517E-02 0.534E-02 DAV: 6 -0.499126190096E+03 -0.46089E-04 -0.14273E-03 2272 0.267E-02 0.898E-02 DAV: 7 -0.499126129663E+03 0.60433E-04 -0.50169E-04 1792 0.163E-02 0.106E-02 DAV: 8 -0.499126131094E+03 -0.14301E-05 -0.75124E-06 1408 0.652E-03 101 F= -.50427937E+03 E0= -.50426917E+03 d E =-.219889E-01 curvature: -2.26 expect dE=-0.136E+00 dE for cont linesearch -0.130E-07 trial: gam= 0.77241 g(F)= 0.604E-01 g(S)= 0.000E+00 ort =-0.638E-04 (trialstep = 0.411E+00) search vector abs. value= 0.482E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499133587918E+03 -0.74583E-02 -0.69473E+00 1792 0.616E+00 0.747E-01 DAV: 2 -0.499146490948E+03 -0.12903E-01 -0.13827E-01 2176 0.819E-01 0.387E-01 DAV: 3 -0.499148950267E+03 -0.24593E-02 -0.46311E-03 2272 0.247E-01 0.430E-01 DAV: 4 -0.499145308340E+03 0.36419E-02 -0.79430E-03 2176 0.188E-01 0.192E-01 DAV: 5 -0.499146166156E+03 -0.85782E-03 -0.92564E-03 2304 0.124E-01 0.337E-01 DAV: 6 -0.499145230405E+03 0.93575E-03 -0.89404E-03 2336 0.697E-02 0.725E-02 DAV: 7 -0.499145192278E+03 0.38128E-04 -0.42811E-04 2176 0.359E-02 0.268E-02 DAV: 8 -0.499145192677E+03 -0.39981E-06 -0.38635E-05 2176 0.151E-02 102 F= -.50429785E+03 E0= -.50428763E+03 d E =-.184826E-01 trial-energy change: -0.018483 1 .order -0.018452 -0.024850 -0.012054 step: 0.7990(harm= 0.7990) dis= 0.01965 next Energy= -504.303498 (dE=-0.241E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499141134978E+03 0.40573E-02 -0.61620E+00 1792 0.580E+00 0.702E-01 DAV: 2 -0.499152497997E+03 -0.11363E-01 -0.12263E-01 2176 0.770E-01 0.354E-01 DAV: 3 -0.499154177406E+03 -0.16794E-02 -0.35451E-03 2272 0.214E-01 0.392E-01 DAV: 4 -0.499151725636E+03 0.24518E-02 -0.41797E-03 2080 0.172E-01 0.211E-01 DAV: 5 -0.499151615692E+03 0.10994E-03 -0.25990E-03 2080 0.111E-01 0.147E-01 DAV: 6 -0.499151614842E+03 0.84997E-06 -0.57829E-03 2304 0.550E-02 0.146E-01 DAV: 7 -0.499151458599E+03 0.15624E-03 -0.11453E-03 2240 0.380E-02 0.432E-02 DAV: 8 -0.499151447169E+03 0.11430E-04 -0.50064E-05 2144 0.191E-02 0.154E-02 DAV: 9 -0.499151452548E+03 -0.53790E-05 -0.99493E-06 1664 0.101E-02 103 F= -.50430354E+03 E0= -.50429344E+03 d E =-.241678E-01 curvature: -3.19 expect dE=-0.254E+00 dE for cont linesearch -0.673E-06 trial: gam= 1.30407 g(F)= 0.796E-01 g(S)= 0.000E+00 ort =-0.319E-03 (trialstep = 0.262E+00) search vector abs. value= 0.899E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499159344511E+03 -0.78973E-02 -0.51965E+00 1792 0.530E+00 0.657E-01 DAV: 2 -0.499168793146E+03 -0.94486E-02 -0.10514E-01 2176 0.724E-01 0.322E-01 DAV: 3 -0.499170757436E+03 -0.19643E-02 -0.31978E-03 2144 0.187E-01 0.463E-01 DAV: 4 -0.499168484887E+03 0.22725E-02 -0.20479E-03 2144 0.163E-01 0.209E-01 DAV: 5 -0.499168044068E+03 0.44082E-03 -0.86454E-04 2016 0.835E-02 0.518E-02 DAV: 6 -0.499168141914E+03 -0.97847E-04 -0.10691E-03 2208 0.404E-02 0.103E-01 DAV: 7 -0.499168069028E+03 0.72886E-04 -0.11797E-03 2144 0.214E-02 0.351E-02 DAV: 8 -0.499168063022E+03 0.60059E-05 -0.61539E-05 1760 0.994E-03 104 F= -.50431985E+03 E0= -.50430973E+03 d E =-.163107E-01 trial-energy change: -0.016311 1 .order -0.016266 -0.020779 -0.011753 step: 0.5827(harm= 0.6039) dis= 0.01861 next Energy= -504.327106 (dE=-0.236E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499163004187E+03 0.50648E-02 -0.77460E+00 1792 0.648E+00 0.804E-01 DAV: 2 -0.499177112673E+03 -0.14108E-01 -0.15690E-01 2176 0.884E-01 0.392E-01 DAV: 3 -0.499179735948E+03 -0.26233E-02 -0.44391E-03 2144 0.224E-01 0.535E-01 DAV: 4 -0.499176718111E+03 0.30178E-02 -0.28330E-03 2176 0.198E-01 0.256E-01 DAV: 5 -0.499176018535E+03 0.69958E-03 -0.12634E-03 2016 0.102E-01 0.632E-02 DAV: 6 -0.499176042461E+03 -0.23926E-04 -0.31180E-04 2304 0.442E-02 0.303E-02 DAV: 7 -0.499176058903E+03 -0.16442E-04 -0.24170E-04 2144 0.179E-02 0.499E-02 DAV: 8 -0.499176043967E+03 0.14936E-04 -0.30196E-04 1632 0.104E-02 0.228E-02 DAV: 9 -0.499176042781E+03 0.11859E-05 -0.24547E-05 1504 0.669E-03 105 F= -.50432745E+03 E0= -.50431736E+03 d E =-.239169E-01 curvature: -3.41 expect dE=-0.210E+00 dE for cont linesearch -0.228E-04 trial: gam= 0.72247 g(F)= 0.614E-01 g(S)= 0.000E+00 ort = 0.245E-02 (trialstep = 0.326E+00) search vector abs. value= 0.534E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499181337373E+03 -0.52934E-02 -0.55304E+00 1792 0.551E+00 0.804E-01 DAV: 2 -0.499191399961E+03 -0.10063E-01 -0.11316E-01 2176 0.749E-01 0.301E-01 DAV: 3 -0.499191023345E+03 0.37662E-03 -0.23410E-03 2176 0.145E-01 0.221E-01 DAV: 4 -0.499192500101E+03 -0.14768E-02 -0.21976E-03 2176 0.150E-01 0.387E-01 DAV: 5 -0.499190557060E+03 0.19430E-02 -0.13433E-03 2176 0.125E-01 0.488E-02 DAV: 6 -0.499190570201E+03 -0.13141E-04 -0.38902E-04 2304 0.424E-02 0.401E-02 DAV: 7 -0.499190595201E+03 -0.25000E-04 -0.67498E-04 2240 0.186E-02 0.674E-02 DAV: 8 -0.499190561823E+03 0.33378E-04 -0.33891E-04 1760 0.133E-02 0.166E-02 DAV: 9 -0.499190562651E+03 -0.82729E-06 -0.69103E-06 1536 0.644E-03 106 F= -.50434207E+03 E0= -.50433200E+03 d E =-.146143E-01 trial-energy change: -0.014614 1 .order -0.014566 -0.020609 -0.008523 step: 0.5477(harm= 0.5566) dis= 0.01269 next Energy= -504.344971 (dE=-0.175E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499189322256E+03 0.12396E-02 -0.25405E+00 1792 0.373E+00 0.546E-01 DAV: 2 -0.499193974214E+03 -0.46520E-02 -0.52012E-02 2176 0.508E-01 0.207E-01 DAV: 3 -0.499194123219E+03 -0.14900E-03 -0.12168E-03 2176 0.112E-01 0.209E-01 DAV: 4 -0.499194001031E+03 0.12219E-03 -0.78803E-04 2176 0.998E-02 0.193E-01 DAV: 5 -0.499193573506E+03 0.42752E-03 -0.52367E-04 2176 0.757E-02 0.360E-02 DAV: 6 -0.499193589227E+03 -0.15721E-04 -0.36172E-04 2176 0.293E-02 0.516E-02 DAV: 7 -0.499193574217E+03 0.15010E-04 -0.37433E-04 1760 0.124E-02 0.268E-02 DAV: 8 -0.499193570136E+03 0.40809E-05 -0.42867E-05 1536 0.797E-03 107 F= -.50434515E+03 E0= -.50433510E+03 d E =-.176986E-01 curvature: -2.35 expect dE=-0.100E+00 dE for cont linesearch -0.104E-04 trial: gam= 0.72316 g(F)= 0.425E-01 g(S)= 0.000E+00 ort = 0.154E-02 (trialstep = 0.371E+00) search vector abs. value= 0.324E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499199127869E+03 -0.55537E-02 -0.41047E+00 1792 0.475E+00 0.606E-01 DAV: 2 -0.499209702998E+03 -0.10575E-01 -0.85391E-02 2240 0.673E-01 0.483E-01 DAV: 3 -0.499209588074E+03 0.11492E-03 -0.11555E-02 2144 0.289E-01 0.540E-01 DAV: 4 -0.499205985628E+03 0.36024E-02 -0.21050E-03 2176 0.188E-01 0.190E-01 DAV: 5 -0.499205784498E+03 0.20113E-03 -0.12399E-03 2112 0.112E-01 0.120E-01 DAV: 6 -0.499205604040E+03 0.18046E-03 -0.29049E-04 2112 0.487E-02 0.377E-02 DAV: 7 -0.499205637955E+03 -0.33915E-04 -0.74064E-04 2304 0.205E-02 0.756E-02 DAV: 8 -0.499205591312E+03 0.46643E-04 -0.36374E-04 1792 0.140E-02 0.116E-02 DAV: 9 -0.499205591518E+03 -0.20608E-06 -0.71454E-06 1504 0.719E-03 108 F= -.50435748E+03 E0= -.50434746E+03 d E =-.123321E-01 trial-energy change: -0.012332 1 .order -0.012329 -0.016174 -0.008483 step: 0.7795(harm= 0.7795) dis= 0.01262 next Energy= -504.362158 (dE=-0.170E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499202091667E+03 0.34996E-02 -0.49901E+00 1792 0.523E+00 0.665E-01 DAV: 2 -0.499214435357E+03 -0.12344E-01 -0.10326E-01 2304 0.737E-01 0.511E-01 DAV: 3 -0.499214958163E+03 -0.52281E-03 -0.12946E-02 2144 0.313E-01 0.592E-01 DAV: 4 -0.499210358926E+03 0.45992E-02 -0.25928E-03 2208 0.207E-01 0.202E-01 DAV: 5 -0.499210156642E+03 0.20228E-03 -0.15568E-03 2112 0.122E-01 0.130E-01 DAV: 6 -0.499210026423E+03 0.13022E-03 -0.13245E-03 2176 0.567E-02 0.110E-01 DAV: 7 -0.499209945681E+03 0.80742E-04 -0.14008E-03 2240 0.249E-02 0.429E-02 DAV: 8 -0.499209928857E+03 0.16824E-04 -0.87147E-05 1760 0.134E-02 0.128E-02 DAV: 9 -0.499209930829E+03 -0.19719E-05 -0.76990E-06 1536 0.877E-03 109 F= -.50436222E+03 E0= -.50435225E+03 d E =-.170666E-01 curvature: -2.90 expect dE=-0.172E+00 dE for cont linesearch -0.185E-06 trial: gam= 1.42594 g(F)= 0.595E-01 g(S)= 0.000E+00 ort = 0.144E-03 (trialstep = 0.204E+00) search vector abs. value= 0.719E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499215191424E+03 -0.52626E-02 -0.26045E+00 1792 0.373E+00 0.438E-01 DAV: 2 -0.499220158425E+03 -0.49670E-02 -0.51460E-02 2176 0.509E-01 0.276E-01 DAV: 3 -0.499222341139E+03 -0.21827E-02 -0.27216E-03 2304 0.183E-01 0.394E-01 DAV: 4 -0.499219471116E+03 0.28700E-02 -0.19105E-03 2240 0.138E-01 0.105E-01 DAV: 5 -0.499219650781E+03 -0.17966E-03 -0.19652E-03 2272 0.744E-02 0.131E-01 DAV: 6 -0.499219551485E+03 0.99296E-04 -0.24995E-03 2304 0.369E-02 0.783E-02 DAV: 7 -0.499219494239E+03 0.57246E-04 -0.35739E-04 2048 0.275E-02 0.137E-02 DAV: 8 -0.499219497126E+03 -0.28868E-05 -0.21802E-05 2112 0.111E-02 110 F= -.50437235E+03 E0= -.50436242E+03 d E =-.101291E-01 trial-energy change: -0.010129 1 .order -0.010094 -0.012176 -0.008013 step: 0.5966(harm= 0.5966) dis= 0.01570 next Energy= -504.380024 (dE=-0.178E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499210122865E+03 0.93714E-02 -0.96401E+00 1792 0.718E+00 0.840E-01 DAV: 2 -0.499228985312E+03 -0.18862E-01 -0.19047E-01 2112 0.981E-01 0.565E-01 DAV: 3 -0.499234530743E+03 -0.55454E-02 -0.11066E-02 2336 0.368E-01 0.572E-01 DAV: 4 -0.499226302594E+03 0.82281E-02 -0.99851E-03 2176 0.235E-01 0.251E-01 DAV: 5 -0.499229560716E+03 -0.32581E-02 -0.10169E-02 2112 0.222E-01 0.488E-01 DAV: 6 -0.499226443691E+03 0.31170E-02 -0.10390E-02 2144 0.134E-01 0.219E-01 DAV: 7 -0.499226310087E+03 0.13360E-03 -0.46276E-03 2112 0.938E-02 0.155E-01 DAV: 8 -0.499225972359E+03 0.33773E-03 -0.93766E-04 1888 0.469E-02 0.421E-02 DAV: 9 -0.499225965111E+03 0.72477E-05 -0.59176E-05 2144 0.145E-02 111 F= -.50437999E+03 E0= -.50436995E+03 d E =-.177708E-01 curvature: -3.59 expect dE=-0.184E+00 dE for cont linesearch -0.293E-06 trial: gam= 0.82853 g(F)= 0.514E-01 g(S)= 0.000E+00 ort =-0.242E-03 (trialstep = 0.282E+00) search vector abs. value= 0.545E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499229363270E+03 -0.33909E-02 -0.41316E+00 1792 0.471E+00 0.621E-01 DAV: 2 -0.499239372101E+03 -0.10009E-01 -0.86922E-02 2080 0.676E-01 0.468E-01 DAV: 3 -0.499241391407E+03 -0.20193E-02 -0.12081E-02 2016 0.290E-01 0.590E-01 DAV: 4 -0.499236442469E+03 0.49489E-02 -0.25663E-03 2208 0.194E-01 0.188E-01 DAV: 5 -0.499238502301E+03 -0.20598E-02 -0.21773E-02 2208 0.136E-01 0.451E-01 DAV: 6 -0.499236363634E+03 0.21387E-02 -0.68691E-03 2304 0.888E-02 0.114E-01 DAV: 7 -0.499236216001E+03 0.14763E-03 -0.20240E-04 2176 0.401E-02 0.285E-02 DAV: 8 -0.499236216162E+03 -0.16126E-06 -0.10212E-04 2112 0.167E-02 0.196E-02 DAV: 9 -0.499236216134E+03 0.27943E-07 -0.22862E-05 1472 0.710E-03 112 F= -.50439133E+03 E0= -.50438134E+03 d E =-.113402E-01 trial-energy change: -0.011340 1 .order -0.011294 -0.014451 -0.008137 step: 0.6147(harm= 0.6466) dis= 0.01696 next Energy= -504.396189 (dE=-0.162E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499230669337E+03 0.55468E-02 -0.57080E+00 1792 0.554E+00 0.723E-01 DAV: 2 -0.499243032549E+03 -0.12363E-01 -0.11850E-01 2112 0.782E-01 0.475E-01 DAV: 3 -0.499247747245E+03 -0.47147E-02 -0.10019E-02 2144 0.319E-01 0.690E-01 DAV: 4 -0.499240343445E+03 0.74038E-02 -0.32717E-03 2208 0.228E-01 0.201E-01 DAV: 5 -0.499242839957E+03 -0.24965E-02 -0.24481E-02 2176 0.152E-01 0.483E-01 DAV: 6 -0.499240273935E+03 0.25660E-02 -0.81182E-03 2304 0.985E-02 0.102E-01 DAV: 7 -0.499240153614E+03 0.12032E-03 -0.21320E-04 1952 0.400E-02 0.294E-02 DAV: 8 -0.499240152048E+03 0.15652E-05 -0.75753E-05 2144 0.181E-02 113 F= -.50439662E+03 E0= -.50438673E+03 d E =-.166349E-01 curvature: -3.41 expect dE=-0.136E+00 dE for cont linesearch -0.597E-04 trial: gam= 0.68620 g(F)= 0.399E-01 g(S)= 0.000E+00 ort = 0.308E-02 (trialstep = 0.349E+00) search vector abs. value= 0.300E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499243927293E+03 -0.37737E-02 -0.33689E+00 1792 0.423E+00 0.533E-01 DAV: 2 -0.499252351450E+03 -0.84242E-02 -0.71069E-02 2208 0.604E-01 0.460E-01 DAV: 3 -0.499252854715E+03 -0.50327E-03 -0.53149E-03 2048 0.251E-01 0.502E-01 DAV: 4 -0.499249662791E+03 0.31919E-02 -0.15804E-03 1952 0.163E-01 0.165E-01 DAV: 5 -0.499249538471E+03 0.12432E-03 -0.87551E-04 1984 0.911E-02 0.852E-02 DAV: 6 -0.499249510935E+03 0.27535E-04 -0.77568E-04 2048 0.405E-02 0.815E-02 DAV: 7 -0.499249465213E+03 0.45723E-04 -0.79112E-04 1888 0.181E-02 0.304E-02 DAV: 8 -0.499249459759E+03 0.54540E-05 -0.54056E-05 1536 0.102E-02 114 F= -.50440752E+03 E0= -.50439771E+03 d E =-.108934E-01 trial-energy change: -0.010893 1 .order -0.010907 -0.014646 -0.007168 step: 0.6834(harm= 0.6834) dis= 0.01475 next Energy= -504.410965 (dE=-0.143E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499246288756E+03 0.31765E-02 -0.30942E+00 1792 0.405E+00 0.513E-01 DAV: 2 -0.499254228165E+03 -0.79394E-02 -0.65513E-02 2208 0.581E-01 0.458E-01 DAV: 3 -0.499254504031E+03 -0.27587E-03 -0.49990E-03 2016 0.244E-01 0.483E-01 DAV: 4 -0.499251529529E+03 0.29745E-02 -0.14384E-03 1952 0.156E-01 0.156E-01 DAV: 5 -0.499251430905E+03 0.98624E-04 -0.80180E-04 1952 0.866E-02 0.803E-02 DAV: 6 -0.499251369184E+03 0.61721E-04 -0.26461E-04 2112 0.357E-02 0.380E-02 DAV: 7 -0.499251378051E+03 -0.88672E-05 -0.48082E-04 1856 0.150E-02 0.477E-02 DAV: 8 -0.499251361242E+03 0.16809E-04 -0.16215E-04 1632 0.109E-02 0.111E-02 DAV: 9 -0.499251361679E+03 -0.43678E-06 -0.56257E-06 1440 0.606E-03 115 F= -.50441099E+03 E0= -.50440122E+03 d E =-.143652E-01 curvature: -2.45 expect dE=-0.127E+00 dE for cont linesearch -0.418E-07 trial: gam= 1.39001 g(F)= 0.521E-01 g(S)= 0.000E+00 ort = 0.716E-04 (trialstep = 0.197E+00) search vector abs. value= 0.633E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499254698710E+03 -0.33375E-02 -0.22306E+00 1792 0.346E+00 0.456E-01 DAV: 2 -0.499259662890E+03 -0.49642E-02 -0.45204E-02 2144 0.479E-01 0.320E-01 DAV: 3 -0.499262438701E+03 -0.27758E-02 -0.36261E-03 2208 0.214E-01 0.520E-01 DAV: 4 -0.499258425186E+03 0.40135E-02 -0.14512E-03 2304 0.151E-01 0.978E-02 DAV: 5 -0.499258440914E+03 -0.15728E-04 -0.71564E-04 1952 0.641E-02 0.455E-02 DAV: 6 -0.499258507772E+03 -0.66858E-04 -0.12417E-03 2304 0.312E-02 0.973E-02 DAV: 7 -0.499258429270E+03 0.78503E-04 -0.76240E-04 1856 0.187E-02 0.169E-02 DAV: 8 -0.499258429842E+03 -0.57239E-06 -0.19332E-05 1664 0.876E-03 116 F= -.50441956E+03 E0= -.50440986E+03 d E =-.856918E-02 trial-energy change: -0.008569 1 .order -0.008558 -0.010303 -0.006813 step: 0.5829(harm= 0.5829) dis= 0.01749 next Energy= -504.426198 (dE=-0.152E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499247762592E+03 0.10667E-01 -0.84917E+00 1792 0.676E+00 0.889E-01 DAV: 2 -0.499266173713E+03 -0.18411E-01 -0.17208E-01 2144 0.934E-01 0.560E-01 DAV: 3 -0.499273575685E+03 -0.74020E-02 -0.13166E-02 2176 0.398E-01 0.787E-01 DAV: 4 -0.499261968995E+03 0.11607E-01 -0.49583E-03 2240 0.272E-01 0.181E-01 DAV: 5 -0.499262111766E+03 -0.14277E-03 -0.32501E-03 2048 0.121E-01 0.120E-01 DAV: 6 -0.499262205749E+03 -0.93983E-04 -0.55661E-03 2304 0.601E-02 0.156E-01 DAV: 7 -0.499261992793E+03 0.21296E-03 -0.17609E-03 2272 0.357E-02 0.338E-02 DAV: 8 -0.499261994074E+03 -0.12810E-05 -0.75064E-05 2112 0.192E-02 117 F= -.50442611E+03 E0= -.50441655E+03 d E =-.151253E-01 curvature: -3.53 expect dE=-0.173E+00 dE for cont linesearch -0.312E-06 trial: gam= 0.87747 g(F)= 0.490E-01 g(S)= 0.000E+00 ort =-0.236E-03 (trialstep = 0.275E+00) search vector abs. value= 0.536E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499263672616E+03 -0.16798E-02 -0.36872E+00 1792 0.447E+00 0.591E-01 DAV: 2 -0.499271132595E+03 -0.74600E-02 -0.74781E-02 2176 0.617E-01 0.371E-01 DAV: 3 -0.499276193001E+03 -0.50604E-02 -0.51602E-03 2080 0.263E-01 0.623E-01 DAV: 4 -0.499269730170E+03 0.64628E-02 -0.25263E-03 2208 0.191E-01 0.131E-01 DAV: 5 -0.499269777243E+03 -0.47073E-04 -0.14003E-03 2144 0.823E-02 0.696E-02 DAV: 6 -0.499269893059E+03 -0.11582E-03 -0.27108E-03 2336 0.420E-02 0.129E-01 DAV: 7 -0.499269752125E+03 0.14093E-03 -0.12147E-03 2240 0.265E-02 0.240E-02 DAV: 8 -0.499269755560E+03 -0.34351E-05 -0.33560E-05 2080 0.116E-02 118 F= -.50443624E+03 E0= -.50442675E+03 d E =-.101295E-01 trial-energy change: -0.010129 1 .order -0.010190 -0.013406 -0.006975 step: 0.6159(harm= 0.5723) dis= 0.01600 next Energy= -504.440463 (dE=-0.143E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499261082640E+03 0.86695E-02 -0.56943E+00 1792 0.555E+00 0.731E-01 DAV: 2 -0.499272888447E+03 -0.11806E-01 -0.11550E-01 2144 0.770E-01 0.477E-01 DAV: 3 -0.499279573160E+03 -0.66847E-02 -0.84866E-03 2112 0.333E-01 0.701E-01 DAV: 4 -0.499270339528E+03 0.92336E-02 -0.37016E-03 2240 0.229E-01 0.155E-01 DAV: 5 -0.499270764131E+03 -0.42460E-03 -0.49341E-03 2240 0.110E-01 0.209E-01 DAV: 6 -0.499270439891E+03 0.32424E-03 -0.56737E-03 2368 0.566E-02 0.829E-02 DAV: 7 -0.499270391129E+03 0.48762E-04 -0.41921E-04 2080 0.297E-02 0.308E-02 DAV: 8 -0.499270395016E+03 -0.38868E-05 -0.40201E-05 2080 0.147E-02 119 F= -.50443984E+03 E0= -.50443048E+03 d E =-.137291E-01 curvature: -3.07 expect dE=-0.122E+00 dE for cont linesearch -0.830E-04 trial: gam= 0.84440 g(F)= 0.396E-01 g(S)= 0.000E+00 ort =-0.380E-02 (trialstep = 0.343E+00) search vector abs. value= 0.415E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499268830858E+03 0.15603E-02 -0.42361E+00 1792 0.472E+00 0.598E-01 DAV: 2 -0.499276515915E+03 -0.76851E-02 -0.83479E-02 2112 0.636E-01 0.308E-01 DAV: 3 -0.499278699307E+03 -0.21834E-02 -0.29827E-03 2176 0.176E-01 0.441E-01 DAV: 4 -0.499276083819E+03 0.26155E-02 -0.29258E-03 2208 0.158E-01 0.191E-01 DAV: 5 -0.499276367148E+03 -0.28333E-03 -0.64023E-03 2240 0.104E-01 0.232E-01 DAV: 6 -0.499275872713E+03 0.49444E-03 -0.52446E-03 2400 0.578E-02 0.566E-02 DAV: 7 -0.499275845826E+03 0.26887E-04 -0.24460E-04 2112 0.275E-02 0.244E-02 DAV: 8 -0.499275844795E+03 0.10307E-05 -0.33969E-05 2272 0.142E-02 120 F= -.50444870E+03 E0= -.50443941E+03 d E =-.885213E-02 trial-energy change: -0.008852 1 .order -0.008905 -0.012481 -0.005329 step: 0.6206(harm= 0.5982) dis= 0.01287 next Energy= -504.450827 (dE=-0.110E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499270405054E+03 0.54408E-02 -0.27820E+00 1792 0.383E+00 0.487E-01 DAV: 2 -0.499275562829E+03 -0.51578E-02 -0.54832E-02 2144 0.516E-01 0.266E-01 DAV: 3 -0.499277980887E+03 -0.24181E-02 -0.24605E-03 2112 0.169E-01 0.440E-01 DAV: 4 -0.499275066114E+03 0.29148E-02 -0.16543E-03 2144 0.143E-01 0.132E-01 DAV: 5 -0.499275046758E+03 0.19356E-04 -0.10788E-03 2176 0.749E-02 0.584E-02 DAV: 6 -0.499275077633E+03 -0.30875E-04 -0.14907E-03 2272 0.349E-02 0.813E-02 DAV: 7 -0.499275016894E+03 0.60740E-04 -0.50697E-04 2208 0.209E-02 0.203E-02 DAV: 8 -0.499275018532E+03 -0.16386E-05 -0.27390E-05 1984 0.125E-02 121 F= -.50445062E+03 E0= -.50444143E+03 d E =-.107776E-01 curvature: -3.39 expect dE=-0.135E+00 dE for cont linesearch -0.168E-04 trial: gam= 0.86418 g(F)= 0.399E-01 g(S)= 0.000E+00 ort =-0.143E-02 (trialstep = 0.398E+00) search vector abs. value= 0.348E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499273339372E+03 0.16775E-02 -0.51631E+00 1792 0.532E+00 0.692E-01 DAV: 2 -0.499290692707E+03 -0.17353E-01 -0.11082E-01 2112 0.799E-01 0.700E-01 DAV: 3 -0.499283931942E+03 0.67608E-02 -0.22291E-02 2048 0.353E-01 0.485E-01 DAV: 4 -0.499281640168E+03 0.22918E-02 -0.19810E-03 1984 0.169E-01 0.239E-01 DAV: 5 -0.499282185248E+03 -0.54508E-03 -0.15380E-03 2080 0.145E-01 0.255E-01 DAV: 6 -0.499281213391E+03 0.97186E-03 -0.50989E-04 2016 0.845E-02 0.345E-02 DAV: 7 -0.499281251627E+03 -0.38236E-04 -0.56927E-04 2240 0.280E-02 0.677E-02 DAV: 8 -0.499281210541E+03 0.41086E-04 -0.34006E-04 1792 0.144E-02 0.144E-02 DAV: 9 -0.499281211900E+03 -0.13596E-05 -0.82603E-06 1536 0.746E-03 122 F= -.50446047E+03 E0= -.50445137E+03 d E =-.985218E-02 trial-energy change: -0.009852 1 .order -0.009783 -0.015383 -0.004182 step: 0.5399(harm= 0.5471) dis= 0.00946 next Energy= -504.461219 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499279753237E+03 0.14573E-02 -0.65314E-01 1792 0.189E+00 0.245E-01 DAV: 2 -0.499282163739E+03 -0.24105E-02 -0.14023E-02 2208 0.283E-01 0.326E-01 DAV: 3 -0.499281316103E+03 0.84764E-03 -0.13552E-03 1984 0.132E-01 0.217E-01 DAV: 4 -0.499280756494E+03 0.55961E-03 -0.25246E-04 1952 0.598E-02 0.713E-02 DAV: 5 -0.499280755273E+03 0.12215E-05 -0.25359E-04 2144 0.389E-02 0.254E-02 DAV: 6 -0.499280769061E+03 -0.13788E-04 -0.29918E-04 2240 0.193E-02 0.453E-02 DAV: 7 -0.499280750386E+03 0.18675E-04 -0.20855E-04 1664 0.104E-02 0.107E-02 DAV: 8 -0.499280750265E+03 0.12123E-06 -0.68190E-06 1344 0.514E-03 123 F= -.50446131E+03 E0= -.50445234E+03 d E =-.106871E-01 curvature: -2.46 expect dE=-0.682E-01 dE for cont linesearch -0.603E-05 trial: gam= 0.65707 g(F)= 0.278E-01 g(S)= 0.000E+00 ort = 0.924E-03 (trialstep = 0.427E+00) search vector abs. value= 0.179E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499279900030E+03 0.85036E-03 -0.32583E+00 1792 0.422E+00 0.667E-01 DAV: 2 -0.499287589169E+03 -0.76891E-02 -0.70023E-02 2144 0.606E-01 0.437E-01 DAV: 3 -0.499293422908E+03 -0.58337E-02 -0.69100E-03 2208 0.313E-01 0.640E-01 DAV: 4 -0.499285290061E+03 0.81328E-02 -0.30821E-03 2208 0.204E-01 0.135E-01 DAV: 5 -0.499285457665E+03 -0.16760E-03 -0.19130E-03 2304 0.100E-01 0.128E-01 DAV: 6 -0.499285394411E+03 0.63254E-04 -0.18970E-03 2112 0.444E-02 0.109E-01 DAV: 7 -0.499285292871E+03 0.10154E-03 -0.70533E-04 2272 0.293E-02 0.277E-02 DAV: 8 -0.499285290953E+03 0.19178E-05 -0.32830E-05 1952 0.148E-02 124 F= -.50446916E+03 E0= -.50446021E+03 d E =-.785466E-02 trial-energy change: -0.007855 1 .order -0.007817 -0.012114 -0.003521 step: 0.6015(harm= 0.6015) dis= 0.00814 next Energy= -504.469846 (dE=-0.854E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499283787354E+03 0.15055E-02 -0.54725E-01 1792 0.173E+00 0.277E-01 DAV: 2 -0.499285543335E+03 -0.17560E-02 -0.12072E-02 1952 0.259E-01 0.262E-01 DAV: 3 -0.499285973626E+03 -0.43029E-03 -0.14302E-03 2016 0.140E-01 0.299E-01 DAV: 4 -0.499284672160E+03 0.13015E-02 -0.44483E-04 2144 0.809E-02 0.525E-02 DAV: 5 -0.499284686058E+03 -0.13898E-04 -0.35327E-04 2240 0.386E-02 0.368E-02 DAV: 6 -0.499284687386E+03 -0.13282E-05 -0.42300E-04 2048 0.177E-02 0.355E-02 DAV: 7 -0.499284676318E+03 0.11068E-04 -0.10100E-04 1600 0.903E-03 0.988E-03 DAV: 8 -0.499284675940E+03 0.37788E-06 -0.62034E-06 1408 0.602E-03 125 F= -.50446991E+03 E0= -.50446111E+03 d E =-.859836E-02 curvature: -1.90 expect dE=-0.540E-01 dE for cont linesearch -0.351E-06 trial: gam= 1.08323 g(F)= 0.285E-01 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.346E+00) search vector abs. value= 0.239E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499284536880E+03 0.13944E-03 -0.25443E+00 1792 0.368E+00 0.505E-01 DAV: 2 -0.499290379215E+03 -0.58423E-02 -0.52232E-02 1984 0.516E-01 0.379E-01 DAV: 3 -0.499293508825E+03 -0.31296E-02 -0.45378E-03 2240 0.244E-01 0.523E-01 DAV: 4 -0.499288692911E+03 0.48159E-02 -0.17857E-03 2144 0.160E-01 0.984E-02 DAV: 5 -0.499288745102E+03 -0.52191E-04 -0.10524E-03 2240 0.717E-02 0.549E-02 DAV: 6 -0.499288774198E+03 -0.29096E-04 -0.90474E-04 2272 0.311E-02 0.747E-02 DAV: 7 -0.499288724838E+03 0.49359E-04 -0.52400E-04 2080 0.189E-02 0.188E-02 DAV: 8 -0.499288725413E+03 -0.57482E-06 -0.22515E-05 2016 0.874E-03 126 F= -.50447725E+03 E0= -.50446854E+03 d E =-.734536E-02 trial-energy change: -0.007345 1 .order -0.007361 -0.009925 -0.004797 step: 0.6694(harm= 0.6694) dis= 0.01012 next Energy= -504.479511 (dE=-0.961E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499284183162E+03 0.45417E-02 -0.22268E+00 1792 0.345E+00 0.472E-01 DAV: 2 -0.499289499293E+03 -0.53161E-02 -0.45989E-02 2112 0.485E-01 0.375E-01 DAV: 3 -0.499291904720E+03 -0.24054E-02 -0.41519E-03 2272 0.230E-01 0.488E-01 DAV: 4 -0.499287831120E+03 0.40736E-02 -0.15292E-03 2208 0.147E-01 0.934E-02 DAV: 5 -0.499288039305E+03 -0.20819E-03 -0.23867E-03 2272 0.738E-02 0.141E-01 DAV: 6 -0.499287868228E+03 0.17108E-03 -0.19746E-03 2336 0.364E-02 0.424E-02 DAV: 7 -0.499287854680E+03 0.13548E-04 -0.98989E-05 2208 0.193E-02 0.163E-02 DAV: 8 -0.499287856503E+03 -0.18227E-05 -0.14546E-05 1760 0.923E-03 127 F= -.50447947E+03 E0= -.50447084E+03 d E =-.956005E-02 curvature: -2.79 expect dE=-0.981E-01 dE for cont linesearch -0.950E-07 trial: gam= 1.22549 g(F)= 0.352E-01 g(S)= 0.000E+00 ort =-0.903E-04 (trialstep = 0.249E+00) search vector abs. value= 0.394E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499288069972E+03 -0.21529E-03 -0.21820E+00 1792 0.341E+00 0.452E-01 DAV: 2 -0.499291981558E+03 -0.39116E-02 -0.42813E-02 2176 0.454E-01 0.220E-01 DAV: 3 -0.499292555353E+03 -0.57379E-03 -0.11196E-03 1984 0.120E-01 0.271E-01 DAV: 4 -0.499291900319E+03 0.65503E-03 -0.85598E-04 2112 0.104E-01 0.170E-01 DAV: 5 -0.499291620461E+03 0.27986E-03 -0.51307E-04 1984 0.715E-02 0.386E-02 DAV: 6 -0.499291672107E+03 -0.51646E-04 -0.94587E-04 2272 0.328E-02 0.753E-02 DAV: 7 -0.499291616743E+03 0.55364E-04 -0.52926E-04 1856 0.187E-02 0.151E-02 DAV: 8 -0.499291615662E+03 0.10816E-05 -0.14048E-05 1472 0.680E-03 128 F= -.50448622E+03 E0= -.50447766E+03 d E =-.675603E-02 trial-energy change: -0.006756 1 .order -0.006739 -0.008743 -0.004735 step: 0.5434(harm= 0.5434) dis= 0.01173 next Energy= -504.489003 (dE=-0.954E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499285939530E+03 0.56772E-02 -0.30465E+00 1792 0.402E+00 0.536E-01 DAV: 2 -0.499291357472E+03 -0.54179E-02 -0.59803E-02 2144 0.536E-01 0.252E-01 DAV: 3 -0.499291257856E+03 0.99616E-04 -0.10887E-03 2144 0.111E-01 0.200E-01 DAV: 4 -0.499292165434E+03 -0.90758E-03 -0.11156E-03 2208 0.118E-01 0.313E-01 DAV: 5 -0.499290883204E+03 0.12822E-02 -0.79326E-04 2240 0.101E-01 0.320E-02 DAV: 6 -0.499290906151E+03 -0.22946E-04 -0.31261E-04 2176 0.350E-02 0.347E-02 DAV: 7 -0.499290904319E+03 0.18315E-05 -0.32734E-04 1792 0.145E-02 0.302E-02 DAV: 8 -0.499290895983E+03 0.83362E-05 -0.82622E-05 1536 0.864E-03 129 F= -.50448905E+03 E0= -.50448063E+03 d E =-.958340E-02 curvature: -3.05 expect dE=-0.728E-01 dE for cont linesearch -0.175E-06 trial: gam= 0.65744 g(F)= 0.239E-01 g(S)= 0.000E+00 ort =-0.150E-03 (trialstep = 0.308E+00) search vector abs. value= 0.194E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499291463471E+03 -0.55915E-03 -0.16747E+00 1792 0.299E+00 0.340E-01 DAV: 2 -0.499294769585E+03 -0.33061E-02 -0.32820E-02 2144 0.407E-01 0.241E-01 DAV: 3 -0.499296404362E+03 -0.16348E-02 -0.19843E-03 2304 0.161E-01 0.380E-01 DAV: 4 -0.499294118081E+03 0.22863E-02 -0.91739E-04 2304 0.110E-01 0.785E-02 DAV: 5 -0.499294134020E+03 -0.15939E-04 -0.56159E-04 2240 0.554E-02 0.340E-02 DAV: 6 -0.499294154835E+03 -0.20815E-04 -0.44151E-04 2272 0.241E-02 0.507E-02 DAV: 7 -0.499294131801E+03 0.23033E-04 -0.30914E-04 1696 0.127E-02 0.159E-02 DAV: 8 -0.499294131921E+03 -0.11950E-06 -0.17629E-05 1440 0.783E-03 130 F= -.50449464E+03 E0= -.50448630E+03 d E =-.559519E-02 trial-energy change: -0.005595 1 .order -0.005581 -0.007327 -0.003834 step: 0.6459(harm= 0.6459) dis= 0.01163 next Energy= -504.496733 (dE=-0.768E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499290444107E+03 0.36877E-02 -0.20153E+00 1792 0.328E+00 0.373E-01 DAV: 2 -0.499294427857E+03 -0.39837E-02 -0.39440E-02 2176 0.447E-01 0.268E-01 DAV: 3 -0.499296322734E+03 -0.18949E-02 -0.24066E-03 2336 0.178E-01 0.408E-01 DAV: 4 -0.499293620327E+03 0.27024E-02 -0.11012E-03 2368 0.120E-01 0.866E-02 DAV: 5 -0.499293645900E+03 -0.25573E-04 -0.74429E-04 2304 0.614E-02 0.489E-02 DAV: 6 -0.499293673617E+03 -0.27717E-04 -0.90920E-04 2240 0.290E-02 0.665E-02 DAV: 7 -0.499293630924E+03 0.42693E-04 -0.39957E-04 1728 0.159E-02 0.143E-02 DAV: 8 -0.499293631688E+03 -0.76392E-06 -0.14513E-05 1600 0.848E-03 131 F= -.50449673E+03 E0= -.50448846E+03 d E =-.768341E-02 curvature: -2.63 expect dE=-0.636E-01 dE for cont linesearch -0.820E-08 trial: gam= 1.01951 g(F)= 0.242E-01 g(S)= 0.000E+00 ort =-0.246E-04 (trialstep = 0.323E+00) search vector abs. value= 0.226E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499294243351E+03 -0.61243E-03 -0.20677E+00 1792 0.328E+00 0.389E-01 DAV: 2 -0.499300085454E+03 -0.58421E-02 -0.40371E-02 2144 0.464E-01 0.448E-01 DAV: 3 -0.499299125963E+03 0.95949E-03 -0.29967E-03 2080 0.200E-01 0.342E-01 DAV: 4 -0.499297411078E+03 0.17149E-02 -0.74554E-04 1984 0.100E-01 0.930E-02 DAV: 5 -0.499297427648E+03 -0.16570E-04 -0.72530E-04 2176 0.644E-02 0.358E-02 DAV: 6 -0.499297434854E+03 -0.72060E-05 -0.34115E-04 2272 0.263E-02 0.415E-02 DAV: 7 -0.499297420227E+03 0.14627E-04 -0.21948E-04 1696 0.118E-02 0.185E-02 DAV: 8 -0.499297419007E+03 0.12197E-05 -0.24781E-05 1536 0.967E-03 132 F= -.50450280E+03 E0= -.50449464E+03 d E =-.606750E-02 trial-energy change: -0.006068 1 .order -0.006086 -0.007786 -0.004387 step: 0.7392(harm= 0.7392) dis= 0.01570 next Energy= -504.505650 (dE=-0.892E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499291895962E+03 0.55243E-02 -0.34441E+00 1792 0.423E+00 0.501E-01 DAV: 2 -0.499301118694E+03 -0.92227E-02 -0.67110E-02 2144 0.595E-01 0.538E-01 DAV: 3 -0.499300114196E+03 0.10045E-02 -0.49499E-03 2112 0.254E-01 0.429E-01 DAV: 4 -0.499297198298E+03 0.29159E-02 -0.12795E-03 2048 0.130E-01 0.123E-01 DAV: 5 -0.499297237715E+03 -0.39417E-04 -0.12202E-03 2176 0.848E-02 0.614E-02 DAV: 6 -0.499297216676E+03 0.21038E-04 -0.34309E-04 2176 0.343E-02 0.412E-02 DAV: 7 -0.499297208818E+03 0.78578E-05 -0.31309E-04 1984 0.144E-02 0.283E-02 DAV: 8 -0.499297204327E+03 0.44918E-05 -0.56827E-05 1664 0.111E-02 133 F= -.50450554E+03 E0= -.50449751E+03 d E =-.880521E-02 curvature: -3.46 expect dE=-0.912E-01 dE for cont linesearch -0.139E-05 trial: gam= 1.10193 g(F)= 0.264E-01 g(S)= 0.000E+00 ort =-0.301E-03 (trialstep = 0.306E+00) search vector abs. value= 0.300E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499296848599E+03 0.36022E-03 -0.22784E+00 1792 0.345E+00 0.493E-01 DAV: 2 -0.499301717289E+03 -0.48687E-02 -0.43906E-02 2080 0.472E-01 0.326E-01 DAV: 3 -0.499305139804E+03 -0.34225E-02 -0.38908E-03 2400 0.222E-01 0.556E-01 DAV: 4 -0.499300433093E+03 0.47067E-02 -0.19214E-03 2304 0.167E-01 0.105E-01 DAV: 5 -0.499300435863E+03 -0.27692E-05 -0.89857E-04 2144 0.722E-02 0.316E-02 DAV: 6 -0.499300432761E+03 0.31015E-05 -0.20797E-04 2176 0.264E-02 0.324E-02 DAV: 7 -0.499300430830E+03 0.19309E-05 -0.27203E-04 1760 0.131E-02 0.291E-02 DAV: 8 -0.499300422183E+03 0.86472E-05 -0.75090E-05 1600 0.116E-02 134 F= -.50451106E+03 E0= -.50450300E+03 d E =-.552232E-02 trial-energy change: -0.005522 1 .order -0.005534 -0.007963 -0.003105 step: 0.5011(harm= 0.5011) dis= 0.01228 next Energy= -504.512065 (dE=-0.653E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499298491078E+03 0.19398E-02 -0.93159E-01 1792 0.221E+00 0.316E-01 DAV: 2 -0.499300581399E+03 -0.20903E-02 -0.18011E-02 2176 0.304E-01 0.229E-01 DAV: 3 -0.499301973574E+03 -0.13922E-02 -0.16917E-03 2368 0.147E-01 0.386E-01 DAV: 4 -0.499299939526E+03 0.20340E-02 -0.75156E-04 2176 0.108E-01 0.691E-02 DAV: 5 -0.499299936790E+03 0.27365E-05 -0.38130E-04 2144 0.475E-02 0.214E-02 DAV: 6 -0.499299934944E+03 0.18454E-05 -0.77650E-05 2176 0.171E-02 135 F= -.50451205E+03 E0= -.50450398E+03 d E =-.651458E-02 curvature: -2.88 expect dE=-0.563E-01 dE for cont linesearch -0.398E-07 trial: gam= 0.69890 g(F)= 0.195E-01 g(S)= 0.000E+00 ort =-0.644E-04 (trialstep = 0.345E+00) search vector abs. value= 0.166E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499300525875E+03 -0.58909E-03 -0.15521E+00 1792 0.288E+00 0.404E-01 DAV: 2 -0.499304889852E+03 -0.43640E-02 -0.31663E-02 2080 0.420E-01 0.412E-01 DAV: 3 -0.499305063861E+03 -0.17401E-03 -0.71059E-03 2048 0.195E-01 0.365E-01 DAV: 4 -0.499303040243E+03 0.20236E-02 -0.97431E-04 2144 0.113E-01 0.121E-01 DAV: 5 -0.499303681431E+03 -0.64119E-03 -0.11176E-02 2272 0.849E-02 0.237E-01 DAV: 6 -0.499302983066E+03 0.69837E-03 -0.22371E-03 2176 0.534E-02 0.412E-02 DAV: 7 -0.499302980068E+03 0.29987E-05 -0.26088E-04 2208 0.202E-02 0.188E-02 DAV: 8 -0.499302979914E+03 0.15401E-06 -0.17988E-05 1760 0.770E-03 136 F= -.50451650E+03 E0= -.50450846E+03 d E =-.444312E-02 trial-energy change: -0.004443 1 .order -0.004388 -0.006718 -0.002058 step: 0.4833(harm= 0.4970) dis= 0.00831 next Energy= -504.516913 (dE=-0.486E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499302475702E+03 0.50437E-03 -0.25090E-01 1792 0.116E+00 0.160E-01 DAV: 2 -0.499303053511E+03 -0.57781E-03 -0.50266E-03 2144 0.165E-01 0.131E-01 DAV: 3 -0.499303343223E+03 -0.28971E-03 -0.57677E-04 2048 0.748E-02 0.181E-01 DAV: 4 -0.499302872239E+03 0.47098E-03 -0.20737E-04 2144 0.530E-02 0.360E-02 DAV: 5 -0.499302927018E+03 -0.54779E-04 -0.63287E-04 2272 0.284E-02 0.699E-02 DAV: 6 -0.499302874639E+03 0.52379E-04 -0.46395E-04 1888 0.169E-02 0.103E-02 DAV: 7 -0.499302874681E+03 -0.41731E-07 -0.86982E-06 1760 0.591E-03 137 F= -.50451695E+03 E0= -.50450886E+03 d E =-.490118E-02 curvature: -2.10 expect dE=-0.300E-01 dE for cont linesearch -0.301E-05 trial: gam= 0.71579 g(F)= 0.143E-01 g(S)= 0.000E+00 ort = 0.487E-03 (trialstep = 0.372E+00) search vector abs. value= 0.100E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499304539098E+03 -0.16645E-02 -0.12129E+00 1792 0.259E+00 0.414E-01 DAV: 2 -0.499306675982E+03 -0.21369E-02 -0.23811E-02 2176 0.345E-01 0.146E-01 DAV: 3 -0.499306523721E+03 0.15226E-03 -0.42076E-04 2176 0.595E-02 0.729E-02 DAV: 4 -0.499306527751E+03 -0.40303E-05 -0.29517E-04 2144 0.434E-02 0.454E-02 DAV: 5 -0.499306543133E+03 -0.15382E-04 -0.83104E-05 1920 0.265E-02 0.510E-02 DAV: 6 -0.499306511508E+03 0.31625E-04 -0.29188E-05 1632 0.171E-02 0.105E-02 DAV: 7 -0.499306513602E+03 -0.20940E-05 -0.15494E-05 1408 0.644E-03 138 F= -.50452127E+03 E0= -.50451324E+03 d E =-.431542E-02 trial-energy change: -0.004315 1 .order -0.004293 -0.005450 -0.003136 step: 0.8774(harm= 0.8774) dis= 0.01013 next Energy= -504.523373 (dE=-0.642E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499304144030E+03 0.23675E-02 -0.22276E+00 1792 0.351E+00 0.562E-01 DAV: 2 -0.499308081245E+03 -0.39372E-02 -0.43796E-02 2176 0.467E-01 0.200E-01 DAV: 3 -0.499308063721E+03 0.17524E-04 -0.39078E-03 2272 0.932E-02 0.186E-01 DAV: 4 -0.499308317749E+03 -0.25403E-03 -0.15021E-02 2496 0.865E-02 0.211E-01 DAV: 5 -0.499307768744E+03 0.54900E-03 -0.19964E-03 2240 0.577E-02 0.417E-02 DAV: 6 -0.499307853592E+03 -0.84847E-04 -0.14085E-04 1920 0.349E-02 0.831E-02 DAV: 7 -0.499307769704E+03 0.83887E-04 -0.14184E-04 1888 0.207E-02 0.208E-02 DAV: 8 -0.499307768058E+03 0.16468E-05 -0.19639E-05 1696 0.677E-03 139 F= -.50452345E+03 E0= -.50451539E+03 d E =-.649360E-02 curvature: -3.00 expect dE=-0.638E-01 dE for cont linesearch -0.114E-06 trial: gam= 1.53905 g(F)= 0.213E-01 g(S)= 0.000E+00 ort = 0.616E-04 (trialstep = 0.183E+00) search vector abs. value= 0.258E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499309662263E+03 -0.18926E-02 -0.76671E-01 1792 0.205E+00 0.243E-01 DAV: 2 -0.499310950171E+03 -0.12879E-02 -0.14429E-02 2144 0.270E-01 0.115E-01 DAV: 3 -0.499311041597E+03 -0.91427E-04 -0.58966E-04 2112 0.588E-02 0.136E-01 DAV: 4 -0.499310952929E+03 0.88669E-04 -0.94628E-04 2080 0.553E-02 0.997E-02 DAV: 5 -0.499310838853E+03 0.11408E-03 -0.15850E-04 2048 0.368E-02 0.221E-02 DAV: 6 -0.499310857444E+03 -0.18591E-04 -0.35206E-04 2272 0.188E-02 0.408E-02 DAV: 7 -0.499310839382E+03 0.18062E-04 -0.12099E-04 1568 0.103E-02 0.686E-03 DAV: 8 -0.499310839827E+03 -0.44420E-06 -0.31058E-06 1504 0.398E-03 140 F= -.50452679E+03 E0= -.50451877E+03 d E =-.333840E-02 trial-energy change: -0.003338 1 .order -0.003327 -0.003920 -0.002734 step: 0.6056(harm= 0.6056) dis= 0.01021 next Energy= -504.529925 (dE=-0.648E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499307153728E+03 0.36857E-02 -0.40686E+00 1792 0.473E+00 0.557E-01 DAV: 2 -0.499313943330E+03 -0.67896E-02 -0.76299E-02 2144 0.622E-01 0.263E-01 DAV: 3 -0.499314025665E+03 -0.82335E-04 -0.16731E-03 2208 0.124E-01 0.252E-01 DAV: 4 -0.499314256127E+03 -0.23046E-03 -0.14773E-03 2336 0.125E-01 0.258E-01 DAV: 5 -0.499313342686E+03 0.91344E-03 -0.72059E-04 2080 0.886E-02 0.459E-02 DAV: 6 -0.499313440876E+03 -0.98191E-04 -0.15240E-03 2272 0.436E-02 0.912E-02 DAV: 7 -0.499313353528E+03 0.87348E-04 -0.66136E-04 2272 0.222E-02 0.177E-02 DAV: 8 -0.499313353722E+03 -0.19420E-06 -0.13919E-05 1920 0.729E-03 141 F= -.50452991E+03 E0= -.50452186E+03 d E =-.646331E-02 curvature: -3.66 expect dE=-0.692E-01 dE for cont linesearch -0.784E-06 trial: gam= 0.88872 g(F)= 0.189E-01 g(S)= 0.000E+00 ort =-0.235E-03 (trialstep = 0.268E+00) search vector abs. value= 0.222E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499314738403E+03 -0.13849E-02 -0.13580E+00 1792 0.274E+00 0.365E-01 DAV: 2 -0.499317354157E+03 -0.26158E-02 -0.26906E-02 2176 0.373E-01 0.204E-01 DAV: 3 -0.499319078065E+03 -0.17239E-02 -0.17048E-03 2112 0.142E-01 0.356E-01 DAV: 4 -0.499317002327E+03 0.20757E-02 -0.98377E-04 2240 0.113E-01 0.780E-02 DAV: 5 -0.499317162475E+03 -0.16015E-03 -0.19451E-03 2208 0.564E-02 0.122E-01 DAV: 6 -0.499317008048E+03 0.15443E-03 -0.15683E-03 2304 0.326E-02 0.257E-02 DAV: 7 -0.499317006488E+03 0.15602E-05 -0.49192E-05 2176 0.112E-02 142 F= -.50453359E+03 E0= -.50452563E+03 d E =-.367928E-02 trial-energy change: -0.003679 1 .order -0.003654 -0.005013 -0.002296 step: 0.4939(harm= 0.4939) dis= 0.00814 next Energy= -504.534535 (dE=-0.462E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499316350072E+03 0.65798E-03 -0.96957E-01 1792 0.232E+00 0.310E-01 DAV: 2 -0.499318233705E+03 -0.18836E-02 -0.19270E-02 2144 0.316E-01 0.176E-01 DAV: 3 -0.499319553508E+03 -0.13198E-02 -0.11518E-03 2144 0.124E-01 0.316E-01 DAV: 4 -0.499317960407E+03 0.15931E-02 -0.72673E-04 2272 0.980E-02 0.645E-02 DAV: 5 -0.499317972501E+03 -0.12094E-04 -0.36623E-04 2144 0.403E-02 0.328E-02 DAV: 6 -0.499317988697E+03 -0.16196E-04 -0.54073E-04 2272 0.204E-02 0.462E-02 DAV: 7 -0.499317967062E+03 0.21635E-04 -0.18680E-04 1632 0.112E-02 0.909E-03 DAV: 8 -0.499317967429E+03 -0.36684E-06 -0.57678E-06 1408 0.543E-03 143 F= -.50453458E+03 E0= -.50452667E+03 d E =-.466432E-02 curvature: -2.93 expect dE=-0.441E-01 dE for cont linesearch -0.245E-07 trial: gam= 0.77025 g(F)= 0.150E-01 g(S)= 0.000E+00 ort = 0.431E-04 (trialstep = 0.313E+00) search vector abs. value= 0.147E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499319945582E+03 -0.19785E-02 -0.12413E+00 1792 0.263E+00 0.320E-01 DAV: 2 -0.499322186267E+03 -0.22407E-02 -0.23932E-02 2176 0.348E-01 0.155E-01 DAV: 3 -0.499323056585E+03 -0.87032E-03 -0.83800E-04 2176 0.107E-01 0.291E-01 DAV: 4 -0.499321987855E+03 0.10687E-02 -0.55198E-04 2176 0.858E-02 0.835E-02 DAV: 5 -0.499321941467E+03 0.46388E-04 -0.30617E-04 2112 0.451E-02 0.169E-02 DAV: 6 -0.499321947672E+03 -0.62050E-05 -0.10478E-04 2176 0.180E-02 0.223E-02 DAV: 7 -0.499321945802E+03 0.18700E-05 -0.12356E-04 1632 0.853E-03 0.169E-02 DAV: 8 -0.499321943546E+03 0.22565E-05 -0.22364E-05 1504 0.477E-03 144 F= -.50453824E+03 E0= -.50453031E+03 d E =-.366355E-02 trial-energy change: -0.003664 1 .order -0.003656 -0.004710 -0.002602 step: 0.6994(harm= 0.6994) dis= 0.00937 next Energy= -504.539838 (dE=-0.526E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499320929643E+03 0.10162E-02 -0.18929E+00 1792 0.325E+00 0.395E-01 DAV: 2 -0.499324392270E+03 -0.34626E-02 -0.36514E-02 2176 0.430E-01 0.200E-01 DAV: 3 -0.499326070310E+03 -0.16780E-02 -0.14872E-03 2208 0.143E-01 0.394E-01 DAV: 4 -0.499324022774E+03 0.20475E-02 -0.95334E-04 2208 0.113E-01 0.982E-02 DAV: 5 -0.499323971090E+03 0.51684E-04 -0.49757E-04 2144 0.567E-02 0.211E-02 DAV: 6 -0.499323976106E+03 -0.50163E-05 -0.10074E-04 2176 0.213E-02 0.201E-02 DAV: 7 -0.499323980710E+03 -0.46038E-05 -0.15942E-04 1664 0.102E-02 0.263E-02 DAV: 8 -0.499323974694E+03 0.60166E-05 -0.63488E-05 1536 0.667E-03 145 F= -.50453988E+03 E0= -.50453194E+03 d E =-.530981E-02 curvature: -3.42 expect dE=-0.517E-01 dE for cont linesearch -0.229E-06 trial: gam= 1.01231 g(F)= 0.151E-01 g(S)= 0.000E+00 ort = 0.993E-04 (trialstep = 0.346E+00) search vector abs. value= 0.166E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499325626062E+03 -0.16454E-02 -0.17170E+00 1792 0.307E+00 0.387E-01 DAV: 2 -0.499329431031E+03 -0.38050E-02 -0.33864E-02 2016 0.420E-01 0.300E-01 DAV: 3 -0.499331099560E+03 -0.16685E-02 -0.24941E-03 2112 0.181E-01 0.392E-01 DAV: 4 -0.499328401219E+03 0.26983E-02 -0.10780E-03 2240 0.123E-01 0.829E-02 DAV: 5 -0.499328451960E+03 -0.50741E-04 -0.72296E-04 2304 0.626E-02 0.581E-02 DAV: 6 -0.499328415249E+03 0.36711E-04 -0.99564E-05 2176 0.272E-02 0.162E-02 DAV: 7 -0.499328420795E+03 -0.55461E-05 -0.82172E-05 2080 0.118E-02 146 F= -.50454364E+03 E0= -.50453572E+03 d E =-.375756E-02 trial-energy change: -0.003758 1 .order -0.003734 -0.005260 -0.002209 step: 0.5960(harm= 0.5960) dis= 0.00877 next Energy= -504.544419 (dE=-0.453E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499328213247E+03 0.20200E-03 -0.89966E-01 1792 0.222E+00 0.282E-01 DAV: 2 -0.499330227371E+03 -0.20141E-02 -0.17834E-02 2176 0.304E-01 0.220E-01 DAV: 3 -0.499331163841E+03 -0.93647E-03 -0.17386E-03 2208 0.132E-01 0.302E-01 DAV: 4 -0.499329685034E+03 0.14788E-02 -0.58670E-04 2272 0.913E-02 0.656E-02 DAV: 5 -0.499329971953E+03 -0.28692E-03 -0.31730E-03 2240 0.577E-02 0.159E-01 DAV: 6 -0.499329688370E+03 0.28358E-03 -0.15275E-03 2272 0.353E-02 0.223E-02 DAV: 7 -0.499329685779E+03 0.25913E-05 -0.43278E-05 2176 0.136E-02 147 F= -.50454441E+03 E0= -.50453651E+03 d E =-.452794E-02 curvature: -3.25 expect dE=-0.402E-01 dE for cont linesearch -0.271E-06 trial: gam= 0.85034 g(F)= 0.124E-01 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.396E+00) search vector abs. value= 0.132E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499331164146E+03 -0.14758E-02 -0.16586E+00 1792 0.301E+00 0.383E-01 DAV: 2 -0.499334407301E+03 -0.32432E-02 -0.33109E-02 2144 0.408E-01 0.205E-01 DAV: 3 -0.499336220000E+03 -0.18127E-02 -0.16421E-03 2464 0.147E-01 0.405E-01 DAV: 4 -0.499334036139E+03 0.21839E-02 -0.10647E-03 2368 0.116E-01 0.968E-02 DAV: 5 -0.499334006629E+03 0.29510E-04 -0.60070E-04 2144 0.552E-02 0.382E-02 DAV: 6 -0.499334043170E+03 -0.36541E-04 -0.95547E-04 2272 0.289E-02 0.639E-02 DAV: 7 -0.499334000246E+03 0.42924E-04 -0.37055E-04 1792 0.164E-02 0.137E-02 DAV: 8 -0.499334000360E+03 -0.11431E-06 -0.10406E-05 1504 0.754E-03 148 F= -.50454774E+03 E0= -.50453984E+03 d E =-.332303E-02 trial-energy change: -0.003323 1 .order -0.003330 -0.004854 -0.001806 step: 0.6303(harm= 0.6303) dis= 0.00799 next Energy= -504.548278 (dE=-0.387E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499334132237E+03 -0.13199E-03 -0.58208E-01 1792 0.179E+00 0.227E-01 DAV: 2 -0.499335291176E+03 -0.11589E-02 -0.11623E-02 2144 0.242E-01 0.128E-01 DAV: 3 -0.499336022539E+03 -0.73136E-03 -0.63681E-04 2368 0.925E-02 0.261E-01 DAV: 4 -0.499335130516E+03 0.89202E-03 -0.38671E-04 2336 0.721E-02 0.554E-02 DAV: 5 -0.499335121059E+03 0.94572E-05 -0.18395E-04 2176 0.330E-02 0.148E-02 DAV: 6 -0.499335127142E+03 -0.60831E-05 -0.10346E-04 1888 0.145E-02 0.236E-02 DAV: 7 -0.499335122467E+03 0.46748E-05 -0.91620E-05 1568 0.758E-03 149 F= -.50454828E+03 E0= -.50454039E+03 d E =-.386218E-02 curvature: -3.40 expect dE=-0.467E-01 dE for cont linesearch -0.104E-07 trial: gam= 1.07944 g(F)= 0.137E-01 g(S)= 0.000E+00 ort =-0.201E-04 (trialstep = 0.349E+00) search vector abs. value= 0.168E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499336963582E+03 -0.18364E-02 -0.16800E+00 1792 0.300E+00 0.349E-01 DAV: 2 -0.499339978757E+03 -0.30152E-02 -0.33253E-02 2176 0.404E-01 0.165E-01 DAV: 3 -0.499339806385E+03 0.17237E-03 -0.55413E-04 2176 0.685E-02 0.915E-02 DAV: 4 -0.499339999341E+03 -0.19296E-03 -0.44889E-04 2144 0.622E-02 0.123E-01 DAV: 5 -0.499339795986E+03 0.20335E-03 -0.15800E-04 2112 0.430E-02 0.309E-02 DAV: 6 -0.499339790798E+03 0.51880E-05 -0.47738E-05 2176 0.191E-02 150 F= -.50455200E+03 E0= -.50454415E+03 d E =-.372492E-02 trial-energy change: -0.003725 1 .order -0.003714 -0.004785 -0.002644 step: 0.7798(harm= 0.7798) dis= 0.01168 next Energy= -504.553622 (dE=-0.535E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499338228749E+03 0.15672E-02 -0.25597E+00 1792 0.371E+00 0.432E-01 DAV: 2 -0.499342861583E+03 -0.46328E-02 -0.50930E-02 2176 0.498E-01 0.209E-01 DAV: 3 -0.499343076021E+03 -0.21444E-03 -0.46990E-03 2240 0.105E-01 0.245E-01 DAV: 4 -0.499342938513E+03 0.13751E-03 -0.11866E-02 2368 0.911E-02 0.180E-01 DAV: 5 -0.499342726381E+03 0.21213E-03 -0.52479E-04 2144 0.688E-02 0.132E-01 DAV: 6 -0.499342582008E+03 0.14437E-03 -0.79015E-04 2176 0.404E-02 0.489E-02 DAV: 7 -0.499342555871E+03 0.26137E-04 -0.78747E-05 2144 0.220E-02 0.159E-02 DAV: 8 -0.499342555650E+03 0.22096E-06 -0.15673E-05 1536 0.864E-03 151 F= -.50455361E+03 E0= -.50454574E+03 d E =-.533780E-02 curvature: -4.77 expect dE=-0.715E-01 dE for cont linesearch -0.701E-06 trial: gam= 1.12353 g(F)= 0.150E-01 g(S)= 0.000E+00 ort =-0.157E-03 (trialstep = 0.322E+00) search vector abs. value= 0.226E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499342622286E+03 -0.66415E-04 -0.19711E+00 1792 0.325E+00 0.461E-01 DAV: 2 -0.499346950759E+03 -0.43285E-02 -0.41615E-02 2176 0.458E-01 0.295E-01 DAV: 3 -0.499350059170E+03 -0.31084E-02 -0.35584E-03 2400 0.203E-01 0.529E-01 DAV: 4 -0.499346057075E+03 0.40021E-02 -0.20384E-03 2464 0.153E-01 0.108E-01 DAV: 5 -0.499346145036E+03 -0.87961E-04 -0.18163E-03 2208 0.696E-02 0.105E-01 DAV: 6 -0.499346046249E+03 0.98787E-04 -0.17288E-03 2336 0.346E-02 0.420E-02 DAV: 7 -0.499346027230E+03 0.19019E-04 -0.13531E-04 2176 0.177E-02 0.150E-02 DAV: 8 -0.499346027247E+03 -0.16669E-07 -0.14913E-05 1824 0.957E-03 152 F= -.50455663E+03 E0= -.50454880E+03 d E =-.301638E-02 trial-energy change: -0.003016 1 .order -0.003015 -0.004778 -0.001251 step: 0.4367(harm= 0.4367) dis= 0.00734 next Energy= -504.556850 (dE=-0.324E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499345968953E+03 0.58277E-04 -0.24817E-01 1856 0.116E+00 0.165E-01 DAV: 2 -0.499346513646E+03 -0.54469E-03 -0.52659E-03 2176 0.162E-01 0.105E-01 DAV: 3 -0.499346962499E+03 -0.44885E-03 -0.44533E-04 2336 0.731E-02 0.205E-01 DAV: 4 -0.499346404412E+03 0.55809E-03 -0.22819E-04 2400 0.561E-02 0.376E-02 DAV: 5 -0.499346404342E+03 0.69849E-07 -0.93089E-05 2176 0.228E-02 153 F= -.50455685E+03 E0= -.50454898E+03 d E =-.323369E-02 curvature: -3.34 expect dE=-0.305E-01 dE for cont linesearch -0.212E-05 trial: gam= 0.59468 g(F)= 0.913E-02 g(S)= 0.000E+00 ort =-0.379E-03 (trialstep = 0.345E+00) search vector abs. value= 0.888E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499347161232E+03 -0.75682E-03 -0.91037E-01 1792 0.223E+00 0.322E-01 DAV: 2 -0.499348995599E+03 -0.18344E-02 -0.19429E-02 2144 0.309E-01 0.156E-01 DAV: 3 -0.499349973450E+03 -0.97785E-03 -0.40183E-03 2240 0.109E-01 0.268E-01 DAV: 4 -0.499348823117E+03 0.11503E-02 -0.82797E-04 2336 0.874E-02 0.838E-02 DAV: 5 -0.499349108145E+03 -0.28503E-03 -0.42025E-03 2208 0.571E-02 0.161E-01 DAV: 6 -0.499348787032E+03 0.32111E-03 -0.12311E-03 2400 0.403E-02 0.198E-02 DAV: 7 -0.499348788673E+03 -0.16411E-05 -0.63639E-05 2208 0.145E-02 154 F= -.50455910E+03 E0= -.50455121E+03 d E =-.225064E-02 trial-energy change: -0.002251 1 .order -0.002198 -0.003075 -0.001321 step: 0.5472(harm= 0.6051) dis= 0.00517 next Energy= -504.559494 (dE=-0.265E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499348779383E+03 0.76487E-05 -0.31157E-01 1792 0.130E+00 0.189E-01 DAV: 2 -0.499349410653E+03 -0.63127E-03 -0.66073E-03 2176 0.181E-01 0.881E-02 DAV: 3 -0.499349743655E+03 -0.33300E-03 -0.39366E-04 2368 0.605E-02 0.166E-01 DAV: 4 -0.499349348196E+03 0.39546E-03 -0.20681E-04 2304 0.506E-02 0.410E-02 DAV: 5 -0.499349367669E+03 -0.19473E-04 -0.30026E-04 2208 0.265E-02 0.479E-02 DAV: 6 -0.499349343782E+03 0.23887E-04 -0.25861E-04 1856 0.142E-02 0.112E-02 DAV: 7 -0.499349343562E+03 0.21998E-06 -0.87077E-06 1536 0.579E-03 155 F= -.50455957E+03 E0= -.50455170E+03 d E =-.272677E-02 curvature: -2.87 expect dE=-0.247E-01 dE for cont linesearch -0.206E-04 trial: gam= 0.86390 g(F)= 0.864E-02 g(S)= 0.000E+00 ort = 0.798E-03 (trialstep = 0.386E+00) search vector abs. value= 0.763E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499350703963E+03 -0.13602E-02 -0.88740E-01 1792 0.220E+00 0.262E-01 DAV: 2 -0.499352460028E+03 -0.17561E-02 -0.18248E-02 2080 0.301E-01 0.143E-01 DAV: 3 -0.499353159626E+03 -0.69960E-03 -0.69358E-04 2112 0.941E-02 0.240E-01 DAV: 4 -0.499352299226E+03 0.86040E-03 -0.42527E-04 2208 0.767E-02 0.654E-02 DAV: 5 -0.499352289748E+03 0.94780E-05 -0.22007E-04 1984 0.366E-02 0.179E-02 DAV: 6 -0.499352304671E+03 -0.14923E-04 -0.22122E-04 2176 0.175E-02 0.361E-02 DAV: 7 -0.499352291295E+03 0.13376E-04 -0.14170E-04 1632 0.965E-03 0.905E-03 DAV: 8 -0.499352291124E+03 0.17080E-06 -0.50848E-06 1504 0.398E-03 156 F= -.50456247E+03 E0= -.50455467E+03 d E =-.289664E-02 trial-energy change: -0.002897 1 .order -0.002885 -0.003597 -0.002173 step: 0.9741(harm= 0.9741) dis= 0.00792 next Energy= -504.564116 (dE=-0.454E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499350364504E+03 0.19268E-02 -0.20659E+00 1792 0.335E+00 0.400E-01 DAV: 2 -0.499354414564E+03 -0.40501E-02 -0.42370E-02 2176 0.459E-01 0.214E-01 DAV: 3 -0.499355808952E+03 -0.13944E-02 -0.15081E-03 2080 0.138E-01 0.331E-01 DAV: 4 -0.499354065138E+03 0.17438E-02 -0.92989E-04 2176 0.113E-01 0.990E-02 DAV: 5 -0.499354037991E+03 0.27147E-04 -0.48615E-04 1984 0.548E-02 0.265E-02 DAV: 6 -0.499354069700E+03 -0.31709E-04 -0.46065E-04 2272 0.261E-02 0.524E-02 DAV: 7 -0.499354041831E+03 0.27869E-04 -0.30759E-04 1760 0.142E-02 0.142E-02 DAV: 8 -0.499354041117E+03 0.71414E-06 -0.11316E-05 1408 0.579E-03 157 F= -.50456413E+03 E0= -.50455642E+03 d E =-.456090E-02 curvature: -3.98 expect dE=-0.612E-01 dE for cont linesearch -0.268E-06 trial: gam= 1.98914 g(F)= 0.154E-01 g(S)= 0.000E+00 ort =-0.717E-04 (trialstep = 0.121E+00) search vector abs. value= 0.317E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499355075683E+03 -0.10339E-02 -0.34192E-01 1792 0.136E+00 0.150E-01 DAV: 2 -0.499355777965E+03 -0.70228E-03 -0.68176E-03 2048 0.184E-01 0.102E-01 DAV: 3 -0.499356090166E+03 -0.31220E-03 -0.35810E-04 2144 0.661E-02 0.180E-01 DAV: 4 -0.499355677838E+03 0.41233E-03 -0.19141E-04 2144 0.496E-02 0.411E-02 DAV: 5 -0.499355679485E+03 -0.16473E-05 -0.11614E-04 2112 0.264E-02 0.118E-02 DAV: 6 -0.499355679209E+03 0.27616E-06 -0.22515E-05 1728 0.104E-02 158 F= -.50456579E+03 E0= -.50455807E+03 d E =-.165550E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001655 1 .order -0.001641 -0.001846 -0.001435 step: 0.4846(harm= 0.5452) dis= 0.00819 next Energy= -504.568287 (dE=-0.415E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499352815514E+03 0.28640E-02 -0.30716E+00 1792 0.408E+00 0.451E-01 DAV: 2 -0.499358984019E+03 -0.61685E-02 -0.61188E-02 2176 0.551E-01 0.291E-01 DAV: 3 -0.499361535730E+03 -0.25517E-02 -0.40698E-03 2272 0.191E-01 0.511E-01 DAV: 4 -0.499358239968E+03 0.32958E-02 -0.45442E-03 2336 0.145E-01 0.136E-01 DAV: 5 -0.499358699981E+03 -0.46001E-03 -0.67526E-03 2272 0.956E-02 0.201E-01 DAV: 6 -0.499358188474E+03 0.51151E-03 -0.27754E-03 2336 0.554E-02 0.310E-02 DAV: 7 -0.499358182622E+03 0.58524E-05 -0.94189E-05 2208 0.224E-02 159 F= -.50456833E+03 E0= -.50456069E+03 d E =-.419282E-02 curvature: -5.55 expect dE=-0.443E-01 dE for cont linesearch -0.724E-04 ZBRENT: extrapolating opt : 0.5599 next Energy= -504.568404 (dE=-0.427E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499358008461E+03 0.18001E-03 -0.13211E-01 1856 0.847E-01 0.948E-02 DAV: 2 -0.499358289602E+03 -0.28114E-03 -0.27009E-03 2176 0.116E-01 0.625E-02 DAV: 3 -0.499358418250E+03 -0.12865E-03 -0.14147E-04 2048 0.409E-02 0.112E-01 DAV: 4 -0.499358256835E+03 0.16142E-03 -0.77807E-05 1728 0.308E-02 0.260E-02 DAV: 5 -0.499358260471E+03 -0.36366E-05 -0.46942E-05 2048 0.166E-02 160 F= -.50456841E+03 E0= -.50456069E+03 d E =-.427405E-02 curvature: -5.87 expect dE=-0.565E-01 dE for cont linesearch -0.171E-05 trial: gam= 0.50490 g(F)= 0.964E-02 g(S)= 0.000E+00 ort =-0.304E-03 (trialstep = 0.209E+00) search vector abs. value= 0.901E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499359174460E+03 -0.91762E-03 -0.30891E-01 1792 0.129E+00 0.187E-01 DAV: 2 -0.499359976262E+03 -0.80180E-03 -0.69690E-03 2048 0.188E-01 0.140E-01 DAV: 3 -0.499360433725E+03 -0.45746E-03 -0.63377E-04 2208 0.892E-02 0.210E-01 DAV: 4 -0.499359750545E+03 0.68318E-03 -0.24177E-04 2048 0.603E-02 0.366E-02 DAV: 5 -0.499359773146E+03 -0.22601E-04 -0.27149E-04 2304 0.277E-02 0.366E-02 DAV: 6 -0.499359762191E+03 0.10955E-04 -0.23465E-04 1984 0.131E-02 0.168E-02 DAV: 7 -0.499359759755E+03 0.24358E-05 -0.21444E-05 1536 0.691E-03 161 F= -.50456997E+03 E0= -.50456229E+03 d E =-.155847E-02 trial-energy change: -0.001558 1 .order -0.001532 -0.001981 -0.001082 step: 0.4604(harm= 0.4604) dis= 0.00362 next Energy= -504.570592 (dE=-0.218E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499359491699E+03 0.27049E-03 -0.44729E-01 1792 0.155E+00 0.224E-01 DAV: 2 -0.499360617595E+03 -0.11259E-02 -0.99967E-03 2016 0.225E-01 0.161E-01 DAV: 3 -0.499361309274E+03 -0.69168E-03 -0.86036E-04 2208 0.106E-01 0.248E-01 DAV: 4 -0.499360317198E+03 0.99208E-03 -0.35519E-04 2208 0.724E-02 0.438E-02 DAV: 5 -0.499360328114E+03 -0.10916E-04 -0.19794E-04 2304 0.315E-02 0.185E-02 DAV: 6 -0.499360325936E+03 0.21772E-05 -0.21820E-05 1888 0.116E-02 162 F= -.50457060E+03 E0= -.50456295E+03 d E =-.219076E-02 curvature: -2.19 expect dE=-0.152E-01 dE for cont linesearch -0.172E-05 trial: gam= 0.75094 g(F)= 0.696E-02 g(S)= 0.000E+00 ort =-0.267E-03 (trialstep = 0.259E+00) search vector abs. value= 0.574E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499361132133E+03 -0.80402E-03 -0.28352E-01 1792 0.126E+00 0.156E-01 DAV: 2 -0.499361714570E+03 -0.58244E-03 -0.62685E-03 2176 0.174E-01 0.898E-02 DAV: 3 -0.499361947962E+03 -0.23339E-03 -0.33712E-03 2528 0.548E-02 0.168E-01 DAV: 4 -0.499361670969E+03 0.27699E-03 -0.21909E-03 2304 0.433E-02 0.501E-02 DAV: 5 -0.499361762658E+03 -0.91689E-04 -0.16937E-04 1920 0.320E-02 0.950E-02 DAV: 6 -0.499361656014E+03 0.10664E-03 -0.32917E-04 1888 0.252E-02 0.891E-03 DAV: 7 -0.499361657264E+03 -0.12501E-05 -0.11526E-05 1728 0.808E-03 163 F= -.50457211E+03 E0= -.50456449E+03 d E =-.151269E-02 trial-energy change: -0.001513 1 .order -0.001505 -0.001752 -0.001258 step: 0.9191(harm= 0.9191) dis= 0.00577 next Energy= -504.573705 (dE=-0.311E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499359423204E+03 0.22328E-02 -0.18358E+00 1792 0.320E+00 0.394E-01 DAV: 2 -0.499362994245E+03 -0.35710E-02 -0.37889E-02 2176 0.440E-01 0.195E-01 DAV: 3 -0.499363477847E+03 -0.48360E-03 -0.94529E-04 2112 0.102E-01 0.249E-01 DAV: 4 -0.499362984461E+03 0.49339E-03 -0.67458E-04 2048 0.948E-02 0.149E-01 DAV: 5 -0.499362759400E+03 0.22506E-03 -0.39634E-04 1952 0.559E-02 0.284E-02 DAV: 6 -0.499362763814E+03 -0.44146E-05 -0.95226E-05 2208 0.251E-02 164 F= -.50457367E+03 E0= -.50456609E+03 d E =-.306783E-02 curvature: -3.90 expect dE=-0.473E-01 dE for cont linesearch -0.238E-05 trial: gam= 1.71264 g(F)= 0.121E-01 g(S)= 0.000E+00 ort =-0.187E-03 (trialstep = 0.125E+00) search vector abs. value= 0.180E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499363535375E+03 -0.77598E-03 -0.19410E-01 1792 0.105E+00 0.136E-01 DAV: 2 -0.499364109314E+03 -0.57394E-03 -0.42086E-03 1984 0.150E-01 0.135E-01 DAV: 3 -0.499364167252E+03 -0.57938E-04 -0.37176E-04 2080 0.684E-02 0.136E-01 DAV: 4 -0.499363894580E+03 0.27267E-03 -0.10743E-04 1952 0.401E-02 0.281E-02 DAV: 5 -0.499363900892E+03 -0.63115E-05 -0.77307E-05 2176 0.193E-02 165 F= -.50457496E+03 E0= -.50456738E+03 d E =-.129773E-02 trial-energy change: -0.001298 1 .order -0.001267 -0.001475 -0.001058 step: 0.4414(harm= 0.4414) dis= 0.00459 next Energy= -504.576275 (dE=-0.261E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499362921357E+03 0.97322E-03 -0.12480E+00 1792 0.265E+00 0.340E-01 DAV: 2 -0.499366540889E+03 -0.36195E-02 -0.27163E-02 2112 0.379E-01 0.348E-01 DAV: 3 -0.499366690945E+03 -0.15006E-03 -0.51797E-03 2144 0.172E-01 0.303E-01 DAV: 4 -0.499365196138E+03 0.14948E-02 -0.63488E-04 1984 0.948E-02 0.101E-01 DAV: 5 -0.499365543094E+03 -0.34696E-03 -0.65749E-03 2304 0.678E-02 0.175E-01 DAV: 6 -0.499365160733E+03 0.38236E-03 -0.12840E-03 2208 0.440E-02 0.359E-02 DAV: 7 -0.499365154206E+03 0.65270E-05 -0.20495E-04 2176 0.205E-02 0.167E-02 DAV: 8 -0.499365153396E+03 0.80982E-06 -0.13943E-05 1600 0.707E-03 166 F= -.50457662E+03 E0= -.50456913E+03 d E =-.295038E-02 curvature: -3.36 expect dE=-0.200E-01 dE for cont linesearch -0.432E-04 ZBRENT: extrapolating opt : 0.5106 next Energy= -504.576670 (dE=-0.300E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499365008757E+03 0.14545E-03 -0.59698E-02 1792 0.580E-01 0.744E-02 DAV: 2 -0.499365174659E+03 -0.16590E-03 -0.13071E-03 2176 0.828E-02 0.696E-02 DAV: 3 -0.499365205721E+03 -0.31062E-04 -0.16139E-04 2176 0.370E-02 0.771E-02 DAV: 4 -0.499365118366E+03 0.87355E-04 -0.35601E-05 1728 0.225E-02 0.168E-02 DAV: 5 -0.499365131515E+03 -0.13149E-04 -0.14342E-04 1792 0.141E-02 0.321E-02 DAV: 6 -0.499365119507E+03 0.12009E-04 -0.96540E-05 1504 0.871E-03 0.473E-03 DAV: 7 -0.499365119750E+03 -0.24349E-06 -0.31131E-06 1408 0.402E-03 167 F= -.50457667E+03 E0= -.50456916E+03 d E =-.300279E-02 curvature: -4.09 expect dE=-0.313E-01 dE for cont linesearch -0.870E-07 trial: gam= 0.61026 g(F)= 0.764E-02 g(S)= 0.000E+00 ort =-0.618E-04 (trialstep = 0.202E+00) search vector abs. value= 0.745E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499365635034E+03 -0.51553E-03 -0.23414E-01 1792 0.114E+00 0.147E-01 DAV: 2 -0.499366113212E+03 -0.47818E-03 -0.52943E-03 2176 0.162E-01 0.823E-02 DAV: 3 -0.499366159509E+03 -0.46298E-04 -0.14543E-04 2048 0.373E-02 0.878E-02 DAV: 4 -0.499366132894E+03 0.26615E-04 -0.96121E-05 1984 0.356E-02 0.677E-02 DAV: 5 -0.499366082275E+03 0.50619E-04 -0.57991E-05 1856 0.232E-02 0.113E-02 DAV: 6 -0.499366083758E+03 -0.14824E-05 -0.16077E-05 1376 0.100E-02 168 F= -.50457796E+03 E0= -.50457047E+03 d E =-.128694E-02 trial-energy change: -0.001287 1 .order -0.001281 -0.001536 -0.001027 step: 0.6095(harm= 0.6095) dis= 0.00458 next Energy= -504.578987 (dE=-0.232E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499364674130E+03 0.14081E-02 -0.95297E-01 1792 0.230E+00 0.299E-01 DAV: 2 -0.499366627353E+03 -0.19532E-02 -0.21702E-02 2144 0.326E-01 0.169E-01 DAV: 3 -0.499366941659E+03 -0.31431E-03 -0.19366E-03 2112 0.818E-02 0.215E-01 DAV: 4 -0.499366632068E+03 0.30959E-03 -0.30708E-03 2176 0.734E-02 0.123E-01 DAV: 5 -0.499366518330E+03 0.11374E-03 -0.24197E-04 1952 0.448E-02 0.549E-02 DAV: 6 -0.499366527302E+03 -0.89728E-05 -0.97324E-04 2048 0.281E-02 0.533E-02 DAV: 7 -0.499366492636E+03 0.34666E-04 -0.12193E-04 1984 0.171E-02 0.931E-03 DAV: 8 -0.499366492868E+03 -0.23247E-06 -0.70369E-06 1504 0.565E-03 169 F= -.50457901E+03 E0= -.50457153E+03 d E =-.234329E-02 curvature: -2.99 expect dE=-0.222E-01 dE for cont linesearch -0.418E-07 trial: gam= 0.97421 g(F)= 0.743E-02 g(S)= 0.000E+00 ort = 0.323E-04 (trialstep = 0.270E+00) search vector abs. value= 0.782E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499366411387E+03 0.81248E-04 -0.50133E-01 1792 0.167E+00 0.208E-01 DAV: 2 -0.499367437513E+03 -0.10261E-02 -0.11245E-02 2304 0.234E-01 0.112E-01 DAV: 3 -0.499367800790E+03 -0.36328E-03 -0.63178E-04 2080 0.749E-02 0.179E-01 DAV: 4 -0.499367335766E+03 0.46502E-03 -0.27033E-04 2080 0.580E-02 0.548E-02 DAV: 5 -0.499367352088E+03 -0.16322E-04 -0.38422E-04 1984 0.323E-02 0.523E-02 DAV: 6 -0.499367326017E+03 0.26072E-04 -0.50637E-04 2176 0.186E-02 0.212E-02 DAV: 7 -0.499367322160E+03 0.38566E-05 -0.32327E-05 1536 0.869E-03 170 F= -.50458066E+03 E0= -.50457316E+03 d E =-.164584E-02 trial-energy change: -0.001646 1 .order -0.001639 -0.002014 -0.001263 step: 0.7240(harm= 0.7240) dis= 0.00649 next Energy= -504.581713 (dE=-0.270E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499364447221E+03 0.28788E-02 -0.14149E+00 1792 0.281E+00 0.351E-01 DAV: 2 -0.499367332160E+03 -0.28849E-02 -0.31675E-02 2304 0.394E-01 0.186E-01 DAV: 3 -0.499368262527E+03 -0.93037E-03 -0.14428E-03 2144 0.124E-01 0.280E-01 DAV: 4 -0.499367047945E+03 0.12146E-02 -0.69887E-04 2080 0.955E-02 0.896E-02 DAV: 5 -0.499367010417E+03 0.37528E-04 -0.36172E-04 2048 0.477E-02 0.232E-02 DAV: 6 -0.499367020384E+03 -0.99673E-05 -0.15026E-04 2176 0.210E-02 0.290E-02 DAV: 7 -0.499367015458E+03 0.49269E-05 -0.19025E-04 1696 0.109E-02 0.191E-02 DAV: 8 -0.499367012294E+03 0.31636E-05 -0.21475E-05 1536 0.610E-03 171 F= -.50458172E+03 E0= -.50457426E+03 d E =-.270402E-02 curvature: -3.80 expect dE=-0.369E-01 dE for cont linesearch -0.261E-06 trial: gam= 1.33911 g(F)= 0.971E-02 g(S)= 0.000E+00 ort =-0.733E-04 (trialstep = 0.188E+00) search vector abs. value= 0.150E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499366542208E+03 0.47325E-03 -0.46033E-01 1792 0.160E+00 0.204E-01 DAV: 2 -0.499367610287E+03 -0.10681E-02 -0.10333E-02 2272 0.223E-01 0.141E-01 DAV: 3 -0.499368122373E+03 -0.51209E-03 -0.72975E-04 2080 0.932E-02 0.215E-01 DAV: 4 -0.499367384992E+03 0.73738E-03 -0.30969E-04 2144 0.642E-02 0.441E-02 DAV: 5 -0.499367390908E+03 -0.59155E-05 -0.15514E-04 2176 0.284E-02 0.153E-02 DAV: 6 -0.499367392169E+03 -0.12607E-05 -0.27440E-05 1888 0.108E-02 172 F= -.50458323E+03 E0= -.50457579E+03 d E =-.151530E-02 trial-energy change: -0.001515 1 .order -0.001504 -0.001811 -0.001198 step: 0.5562(harm= 0.5562) dis= 0.00709 next Energy= -504.584390 (dE=-0.267E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499363136262E+03 0.42546E-02 -0.17502E+00 1792 0.312E+00 0.401E-01 DAV: 2 -0.499367229881E+03 -0.40936E-02 -0.39379E-02 2304 0.436E-01 0.283E-01 DAV: 3 -0.499368955307E+03 -0.17254E-02 -0.49048E-03 2112 0.185E-01 0.371E-01 DAV: 4 -0.499366402659E+03 0.25526E-02 -0.11414E-03 2144 0.120E-01 0.111E-01 DAV: 5 -0.499366854736E+03 -0.45208E-03 -0.79273E-03 2272 0.770E-02 0.199E-01 DAV: 6 -0.499366363146E+03 0.49159E-03 -0.18230E-03 2176 0.500E-02 0.349E-02 DAV: 7 -0.499366362067E+03 0.10785E-05 -0.14974E-04 2176 0.195E-02 0.197E-02 DAV: 8 -0.499366361264E+03 0.80272E-06 -0.11875E-05 1504 0.638E-03 173 F= -.50458441E+03 E0= -.50457714E+03 d E =-.269498E-02 curvature: -4.33 expect dE=-0.327E-01 dE for cont linesearch -0.130E-06 trial: gam= 0.75120 g(F)= 0.755E-02 g(S)= 0.000E+00 ort =-0.669E-04 (trialstep = 0.262E+00) search vector abs. value= 0.920E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499365427816E+03 0.93425E-03 -0.53490E-01 1792 0.170E+00 0.218E-01 DAV: 2 -0.499366531807E+03 -0.11040E-02 -0.11804E-02 2176 0.236E-01 0.122E-01 DAV: 3 -0.499366862899E+03 -0.33109E-03 -0.59829E-04 2080 0.752E-02 0.173E-01 DAV: 4 -0.499366461771E+03 0.40113E-03 -0.28441E-04 2016 0.585E-02 0.638E-02 DAV: 5 -0.499366471518E+03 -0.97470E-05 -0.35340E-04 1952 0.318E-02 0.527E-02 DAV: 6 -0.499366445009E+03 0.26509E-04 -0.53668E-04 2048 0.190E-02 0.231E-02 DAV: 7 -0.499366441105E+03 0.39038E-05 -0.38364E-05 1408 0.961E-03 174 F= -.50458592E+03 E0= -.50457863E+03 d E =-.150801E-02 trial-energy change: -0.001508 1 .order -0.001498 -0.001965 -0.001031 step: 0.5515(harm= 0.5515) dis= 0.00539 next Energy= -504.586480 (dE=-0.207E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499364203666E+03 0.22413E-02 -0.65247E-01 1792 0.188E+00 0.241E-01 DAV: 2 -0.499365554333E+03 -0.13507E-02 -0.14352E-02 2176 0.261E-01 0.135E-01 DAV: 3 -0.499365993235E+03 -0.43890E-03 -0.58285E-04 1920 0.852E-02 0.196E-01 DAV: 4 -0.499365455518E+03 0.53772E-03 -0.31761E-04 1920 0.658E-02 0.662E-02 DAV: 5 -0.499365436634E+03 0.18884E-04 -0.13305E-04 1920 0.301E-02 0.180E-02 DAV: 6 -0.499365440454E+03 -0.38202E-05 -0.47189E-05 1952 0.140E-02 175 F= -.50458650E+03 E0= -.50457923E+03 d E =-.208371E-02 curvature: -3.38 expect dE=-0.198E-01 dE for cont linesearch -0.981E-08 trial: gam= 0.77870 g(F)= 0.587E-02 g(S)= 0.000E+00 ort =-0.163E-04 (trialstep = 0.320E+00) search vector abs. value= 0.616E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499364318680E+03 0.11180E-02 -0.60034E-01 1792 0.179E+00 0.222E-01 DAV: 2 -0.499365718470E+03 -0.13998E-02 -0.13251E-02 2112 0.249E-01 0.161E-01 DAV: 3 -0.499366285929E+03 -0.56746E-03 -0.29748E-03 2048 0.107E-01 0.224E-01 DAV: 4 -0.499365453072E+03 0.83286E-03 -0.36056E-04 2080 0.670E-02 0.680E-02 DAV: 5 -0.499365542104E+03 -0.89032E-04 -0.24656E-03 2240 0.406E-02 0.968E-02 DAV: 6 -0.499365427956E+03 0.11415E-03 -0.40426E-04 2144 0.271E-02 0.215E-02 DAV: 7 -0.499365426521E+03 0.14353E-05 -0.72875E-05 2048 0.122E-02 176 F= -.50458797E+03 E0= -.50458082E+03 d E =-.147397E-02 trial-energy change: -0.001474 1 .order -0.001465 -0.001873 -0.001057 step: 0.7340(harm= 0.7340) dis= 0.00571 next Energy= -504.588644 (dE=-0.215E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499362356875E+03 0.30711E-02 -0.10064E+00 1792 0.231E+00 0.288E-01 DAV: 2 -0.499364715948E+03 -0.23591E-02 -0.21724E-02 2080 0.323E-01 0.208E-01 DAV: 3 -0.499365642316E+03 -0.92637E-03 -0.16084E-03 2080 0.140E-01 0.284E-01 DAV: 4 -0.499364209243E+03 0.14331E-02 -0.54221E-04 2080 0.853E-02 0.641E-02 DAV: 5 -0.499364283522E+03 -0.74280E-04 -0.94699E-04 2240 0.468E-02 0.841E-02 DAV: 6 -0.499364216492E+03 0.67031E-04 -0.75990E-04 2304 0.248E-02 0.332E-02 DAV: 7 -0.499364206471E+03 0.10021E-04 -0.36257E-05 2016 0.121E-02 0.129E-02 DAV: 8 -0.499364206713E+03 -0.24248E-06 -0.40185E-06 1376 0.506E-03 177 F= -.50458868E+03 E0= -.50458160E+03 d E =-.218094E-02 curvature: -3.86 expect dE=-0.284E-01 dE for cont linesearch -0.159E-06 trial: gam= 1.24678 g(F)= 0.735E-02 g(S)= 0.000E+00 ort = 0.504E-04 (trialstep = 0.240E+00) search vector abs. value= 0.103E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499363105298E+03 0.11012E-02 -0.60820E-01 1792 0.183E+00 0.197E-01 DAV: 2 -0.499364372386E+03 -0.12671E-02 -0.12596E-02 2176 0.249E-01 0.129E-01 DAV: 3 -0.499364788179E+03 -0.41579E-03 -0.58406E-04 1984 0.865E-02 0.191E-01 DAV: 4 -0.499364201995E+03 0.58618E-03 -0.26882E-04 2048 0.600E-02 0.501E-02 DAV: 5 -0.499364202146E+03 -0.15084E-06 -0.20363E-04 2112 0.322E-02 0.220E-02 DAV: 6 -0.499364206763E+03 -0.46173E-05 -0.20609E-04 2016 0.150E-02 0.260E-02 DAV: 7 -0.499364199371E+03 0.73924E-05 -0.58193E-05 1600 0.793E-03 178 F= -.50459016E+03 E0= -.50458313E+03 d E =-.148550E-02 trial-energy change: -0.001485 1 .order -0.001475 -0.001780 -0.001169 step: 0.7000(harm= 0.7000) dis= 0.00637 next Energy= -504.591269 (dE=-0.259E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499358493394E+03 0.57134E-02 -0.22237E+00 1792 0.349E+00 0.378E-01 DAV: 2 -0.499362984026E+03 -0.44906E-02 -0.45847E-02 2176 0.473E-01 0.224E-01 DAV: 3 -0.499364220059E+03 -0.12360E-02 -0.18061E-03 2080 0.153E-01 0.310E-01 DAV: 4 -0.499362515335E+03 0.17047E-02 -0.90136E-04 2080 0.108E-01 0.939E-02 DAV: 5 -0.499362504086E+03 0.11249E-04 -0.59335E-04 2112 0.584E-02 0.325E-02 DAV: 6 -0.499362507582E+03 -0.34962E-05 -0.17098E-04 2176 0.234E-02 0.279E-02 DAV: 7 -0.499362504132E+03 0.34499E-05 -0.16045E-04 1696 0.108E-02 0.196E-02 DAV: 8 -0.499362501689E+03 0.24430E-05 -0.29094E-05 1536 0.678E-03 179 F= -.50459132E+03 E0= -.50458440E+03 d E =-.263997E-02 curvature: -4.88 expect dE=-0.251E-01 dE for cont linesearch -0.579E-07 trial: gam= 0.71687 g(F)= 0.515E-02 g(S)= 0.000E+00 ort = 0.350E-04 (trialstep = 0.332E+00) search vector abs. value= 0.583E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499360859868E+03 0.16443E-02 -0.65211E-01 1792 0.190E+00 0.254E-01 DAV: 2 -0.499363120513E+03 -0.22606E-02 -0.15234E-02 2016 0.285E-01 0.299E-01 DAV: 3 -0.499362678920E+03 0.44159E-03 -0.13787E-03 2080 0.132E-01 0.202E-01 DAV: 4 -0.499362028015E+03 0.65090E-03 -0.33755E-04 1952 0.637E-02 0.577E-02 DAV: 5 -0.499362033907E+03 -0.58915E-05 -0.23585E-04 2176 0.357E-02 0.295E-02 DAV: 6 -0.499362027998E+03 0.59093E-05 -0.64812E-05 1952 0.166E-02 180 F= -.50459251E+03 E0= -.50458566E+03 d E =-.119144E-02 trial-energy change: -0.001191 1 .order -0.001182 -0.001720 -0.000644 step: 0.5311(harm= 0.5311) dis= 0.00332 next Energy= -504.592691 (dE=-0.137E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499360798022E+03 0.12359E-02 -0.23313E-01 1792 0.114E+00 0.155E-01 DAV: 2 -0.499361632775E+03 -0.83475E-03 -0.56574E-03 1984 0.172E-01 0.184E-01 DAV: 3 -0.499361456145E+03 0.17663E-03 -0.98469E-04 2016 0.811E-02 0.125E-01 DAV: 4 -0.499361221166E+03 0.23498E-03 -0.12510E-04 1888 0.392E-02 0.391E-02 DAV: 5 -0.499361288774E+03 -0.67608E-04 -0.92553E-04 2240 0.297E-02 0.737E-02 DAV: 6 -0.499361217372E+03 0.71402E-04 -0.37211E-04 2144 0.196E-02 0.107E-02 DAV: 7 -0.499361217755E+03 -0.38285E-06 -0.14594E-05 1856 0.779E-03 181 F= -.50459269E+03 E0= -.50458587E+03 d E =-.137663E-02 curvature: -2.99 expect dE=-0.162E-01 dE for cont linesearch -0.951E-07 trial: gam= 1.07286 g(F)= 0.542E-02 g(S)= 0.000E+00 ort =-0.431E-04 (trialstep = 0.299E+00) search vector abs. value= 0.724E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499359559343E+03 0.16580E-02 -0.67438E-01 1792 0.194E+00 0.244E-01 DAV: 2 -0.499360942070E+03 -0.13827E-02 -0.15261E-02 2272 0.267E-01 0.110E-01 DAV: 3 -0.499361087631E+03 -0.14556E-03 -0.45433E-04 2080 0.705E-02 0.139E-01 DAV: 4 -0.499360853422E+03 0.23421E-03 -0.22451E-04 1952 0.508E-02 0.683E-02 DAV: 5 -0.499360819767E+03 0.33655E-04 -0.13188E-04 1984 0.323E-02 0.173E-02 DAV: 6 -0.499360826299E+03 -0.65323E-05 -0.93416E-05 2112 0.151E-02 182 F= -.50459402E+03 E0= -.50458720E+03 d E =-.132349E-02 trial-energy change: -0.001323 1 .order -0.001316 -0.001608 -0.001024 step: 0.8248(harm= 0.8248) dis= 0.00559 next Energy= -504.594908 (dE=-0.221E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499354831796E+03 0.59880E-02 -0.20750E+00 1792 0.339E+00 0.431E-01 DAV: 2 -0.499359063246E+03 -0.42315E-02 -0.47016E-02 2304 0.468E-01 0.190E-01 DAV: 3 -0.499359274537E+03 -0.21129E-03 -0.19975E-03 2144 0.115E-01 0.206E-01 DAV: 4 -0.499358870319E+03 0.40422E-03 -0.81851E-04 2048 0.847E-02 0.134E-01 DAV: 5 -0.499358816410E+03 0.53909E-04 -0.98389E-04 2016 0.662E-02 0.905E-02 DAV: 6 -0.499358739298E+03 0.77112E-04 -0.20052E-03 2176 0.399E-02 0.500E-02 DAV: 7 -0.499358711386E+03 0.27912E-04 -0.26698E-04 2272 0.212E-02 0.118E-02 DAV: 8 -0.499358712115E+03 -0.72885E-06 -0.98863E-06 1664 0.672E-03 183 F= -.50459491E+03 E0= -.50458817E+03 d E =-.221738E-02 curvature: -5.56 expect dE=-0.381E-01 dE for cont linesearch -0.106E-06 trial: gam= 1.21893 g(F)= 0.685E-02 g(S)= 0.000E+00 ort =-0.372E-04 (trialstep = 0.256E+00) search vector abs. value= 0.114E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499356832292E+03 0.18791E-02 -0.81591E-01 1792 0.214E+00 0.240E-01 DAV: 2 -0.499358709935E+03 -0.18776E-02 -0.18931E-02 2304 0.307E-01 0.184E-01 DAV: 3 -0.499359165526E+03 -0.45559E-03 -0.11770E-03 2112 0.117E-01 0.228E-01 DAV: 4 -0.499358319144E+03 0.84638E-03 -0.45293E-04 2112 0.707E-02 0.600E-02 DAV: 5 -0.499358318727E+03 0.41668E-06 -0.20466E-04 2176 0.329E-02 0.254E-02 DAV: 6 -0.499358325969E+03 -0.72425E-05 -0.11087E-04 1824 0.155E-02 0.241E-02 DAV: 7 -0.499358322096E+03 0.38732E-05 -0.14249E-04 1664 0.951E-03 0.152E-02 DAV: 8 -0.499358320174E+03 0.19218E-05 -0.16653E-05 1408 0.525E-03 184 F= -.50459623E+03 E0= -.50458958E+03 d E =-.131813E-02 trial-energy change: -0.001318 1 .order -0.001306 -0.001743 -0.000869 step: 0.5106(harm= 0.5106) dis= 0.00413 next Energy= -504.596648 (dE=-0.174E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499355606691E+03 0.27154E-02 -0.80494E-01 1792 0.212E+00 0.239E-01 DAV: 2 -0.499357478989E+03 -0.18723E-02 -0.18705E-02 2304 0.305E-01 0.188E-01 DAV: 3 -0.499357888720E+03 -0.40973E-03 -0.11850E-03 2112 0.117E-01 0.224E-01 DAV: 4 -0.499357065212E+03 0.82351E-03 -0.44568E-04 2112 0.696E-02 0.598E-02 DAV: 5 -0.499357063334E+03 0.18785E-05 -0.20818E-04 2176 0.330E-02 0.262E-02 DAV: 6 -0.499357071988E+03 -0.86542E-05 -0.15183E-04 1888 0.163E-02 0.275E-02 DAV: 7 -0.499357065075E+03 0.69128E-05 -0.15438E-04 1664 0.994E-03 0.139E-02 DAV: 8 -0.499357063642E+03 0.14328E-05 -0.12491E-05 1440 0.507E-03 185 F= -.50459667E+03 E0= -.50459009E+03 d E =-.175900E-02 curvature: -4.29 expect dE=-0.202E-01 dE for cont linesearch -0.178E-08 trial: gam= 0.69486 g(F)= 0.470E-02 g(S)= 0.000E+00 ort =-0.689E-05 (trialstep = 0.307E+00) search vector abs. value= 0.599E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499355472424E+03 0.15927E-02 -0.65531E-01 1792 0.191E+00 0.227E-01 DAV: 2 -0.499356782142E+03 -0.13097E-02 -0.14606E-02 2176 0.267E-01 0.120E-01 DAV: 3 -0.499356878680E+03 -0.96538E-04 -0.43456E-04 2048 0.611E-02 0.131E-01 DAV: 4 -0.499356769754E+03 0.10893E-03 -0.24839E-04 2144 0.579E-02 0.919E-02 DAV: 5 -0.499356663240E+03 0.10651E-03 -0.12757E-04 1952 0.326E-02 0.187E-02 DAV: 6 -0.499356667970E+03 -0.47299E-05 -0.71276E-05 2176 0.156E-02 186 F= -.50459772E+03 E0= -.50459123E+03 d E =-.105225E-02 trial-energy change: -0.001052 1 .order -0.001028 -0.001443 -0.000614 step: 0.5344(harm= 0.5344) dis= 0.00430 next Energy= -504.597925 (dE=-0.126E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499355178664E+03 0.14846E-02 -0.35916E-01 1792 0.141E+00 0.172E-01 DAV: 2 -0.499355914943E+03 -0.73628E-03 -0.81554E-03 2176 0.198E-01 0.948E-02 DAV: 3 -0.499356037846E+03 -0.12290E-03 -0.80596E-04 1984 0.525E-02 0.125E-01 DAV: 4 -0.499355880756E+03 0.15709E-03 -0.66866E-04 2016 0.470E-02 0.610E-02 DAV: 5 -0.499355863680E+03 0.17076E-04 -0.11901E-04 1952 0.265E-02 0.414E-02 DAV: 6 -0.499355847172E+03 0.16507E-04 -0.33200E-04 1632 0.171E-02 0.191E-02 DAV: 7 -0.499355843597E+03 0.35749E-05 -0.26654E-05 1664 0.861E-03 187 F= -.50459797E+03 E0= -.50459154E+03 d E =-.129878E-02 curvature: -3.40 expect dE=-0.140E-01 dE for cont linesearch -0.901E-06 trial: gam= 0.85930 g(F)= 0.412E-02 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.352E+00) search vector abs. value= 0.486E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499354563413E+03 0.12838E-02 -0.69954E-01 1792 0.195E+00 0.200E-01 DAV: 2 -0.499355951665E+03 -0.13883E-02 -0.14695E-02 2176 0.263E-01 0.105E-01 DAV: 3 -0.499356076760E+03 -0.12509E-03 -0.38444E-04 2112 0.651E-02 0.128E-01 DAV: 4 -0.499355873308E+03 0.20345E-03 -0.20498E-04 1984 0.484E-02 0.616E-02 DAV: 5 -0.499355838432E+03 0.34876E-04 -0.12097E-04 1984 0.313E-02 0.142E-02 DAV: 6 -0.499355840324E+03 -0.18923E-05 -0.27433E-05 2176 0.131E-02 188 F= -.50459921E+03 E0= -.50459278E+03 d E =-.123859E-02 trial-energy change: -0.001239 1 .order -0.001237 -0.001491 -0.000982 step: 1.0335(harm= 1.0335) dis= 0.00655 next Energy= -504.600154 (dE=-0.219E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499349677694E+03 0.61607E-02 -0.26106E+00 1792 0.377E+00 0.389E-01 DAV: 2 -0.499354838762E+03 -0.51611E-02 -0.54784E-02 2176 0.508E-01 0.201E-01 DAV: 3 -0.499355232601E+03 -0.39384E-03 -0.14207E-03 2176 0.125E-01 0.228E-01 DAV: 4 -0.499354544791E+03 0.68781E-03 -0.76044E-04 2048 0.924E-02 0.117E-01 DAV: 5 -0.499354422631E+03 0.12216E-03 -0.46749E-04 2080 0.605E-02 0.327E-02 DAV: 6 -0.499354443150E+03 -0.20519E-04 -0.41921E-04 2208 0.297E-02 0.418E-02 DAV: 7 -0.499354423077E+03 0.20072E-04 -0.28339E-04 2048 0.152E-02 0.153E-02 DAV: 8 -0.499354421592E+03 0.14849E-05 -0.14860E-05 1408 0.579E-03 189 F= -.50460018E+03 E0= -.50459391E+03 d E =-.221612E-02 curvature: -5.93 expect dE=-0.379E-01 dE for cont linesearch -0.120E-06 trial: gam= 1.57951 g(F)= 0.638E-02 g(S)= 0.000E+00 ort = 0.314E-04 (trialstep = 0.186E+00) search vector abs. value= 0.128E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499353444969E+03 0.97811E-03 -0.53198E-01 1792 0.171E+00 0.191E-01 DAV: 2 -0.499354606402E+03 -0.11614E-02 -0.11384E-02 2144 0.236E-01 0.131E-01 DAV: 3 -0.499354919907E+03 -0.31350E-03 -0.61770E-04 2176 0.878E-02 0.173E-01 DAV: 4 -0.499354405450E+03 0.51446E-03 -0.26986E-04 2208 0.568E-02 0.438E-02 DAV: 5 -0.499354404388E+03 0.10622E-05 -0.14011E-04 2208 0.272E-02 0.173E-02 DAV: 6 -0.499354405865E+03 -0.14772E-05 -0.48674E-05 1728 0.114E-02 190 F= -.50460114E+03 E0= -.50459491E+03 d E =-.954320E-03 trial-energy change: -0.000954 1 .order -0.000945 -0.001196 -0.000693 step: 0.4424(harm= 0.4424) dis= 0.00501 next Energy= -504.601607 (dE=-0.142E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499351732439E+03 0.26719E-02 -0.10106E+00 1792 0.235E+00 0.266E-01 DAV: 2 -0.499353971233E+03 -0.22388E-02 -0.21616E-02 2176 0.326E-01 0.190E-01 DAV: 3 -0.499354521012E+03 -0.54978E-03 -0.15051E-03 2112 0.125E-01 0.231E-01 DAV: 4 -0.499353553890E+03 0.96712E-03 -0.51197E-04 2144 0.769E-02 0.637E-02 DAV: 5 -0.499353649366E+03 -0.95476E-04 -0.14115E-03 2304 0.472E-02 0.896E-02 DAV: 6 -0.499353550222E+03 0.99145E-04 -0.95170E-04 2272 0.283E-02 0.254E-02 DAV: 7 -0.499353547193E+03 0.30283E-05 -0.33941E-05 2080 0.121E-02 191 F= -.50460162E+03 E0= -.50459553E+03 d E =-.143403E-02 curvature: -4.39 expect dE=-0.178E-01 dE for cont linesearch -0.381E-07 trial: gam= 0.65192 g(F)= 0.407E-02 g(S)= 0.000E+00 ort = 0.333E-04 (trialstep = 0.237E+00) search vector abs. value= 0.583E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499352859495E+03 0.69073E-03 -0.40321E-01 1792 0.149E+00 0.165E-01 DAV: 2 -0.499353661504E+03 -0.80201E-03 -0.87540E-03 2144 0.207E-01 0.852E-02 DAV: 3 -0.499353685074E+03 -0.23569E-04 -0.21638E-04 2240 0.456E-02 0.827E-02 DAV: 4 -0.499353648006E+03 0.37067E-04 -0.13515E-04 2048 0.371E-02 0.664E-02 DAV: 5 -0.499353600128E+03 0.47878E-04 -0.80810E-05 1856 0.281E-02 0.150E-02 DAV: 6 -0.499353606814E+03 -0.66856E-05 -0.14120E-04 2016 0.142E-02 0.225E-02 DAV: 7 -0.499353599937E+03 0.68765E-05 -0.69248E-05 1536 0.768E-03 192 F= -.50460240E+03 E0= -.50459625E+03 d E =-.785385E-03 trial-energy change: -0.000785 1 .order -0.000787 -0.000970 -0.000604 step: 0.6289(harm= 0.6289) dis= 0.00451 next Energy= -504.602904 (dE=-0.129E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499350898600E+03 0.27082E-02 -0.10988E+00 1792 0.246E+00 0.272E-01 DAV: 2 -0.499353077135E+03 -0.21785E-02 -0.23740E-02 2144 0.340E-01 0.142E-01 DAV: 3 -0.499353190118E+03 -0.11298E-03 -0.59587E-04 2144 0.797E-02 0.147E-01 DAV: 4 -0.499352994747E+03 0.19537E-03 -0.36387E-04 2080 0.627E-02 0.997E-02 DAV: 5 -0.499352890341E+03 0.10441E-03 -0.20284E-04 1984 0.446E-02 0.201E-02 DAV: 6 -0.499352892225E+03 -0.18843E-05 -0.53856E-05 2176 0.180E-02 193 F= -.50460291E+03 E0= -.50459672E+03 d E =-.128831E-02 curvature: -4.49 expect dE=-0.195E-01 dE for cont linesearch -0.842E-07 trial: gam= 1.03546 g(F)= 0.434E-02 g(S)= 0.000E+00 ort = 0.331E-04 (trialstep = 0.275E+00) search vector abs. value= 0.670E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499352074683E+03 0.81566E-03 -0.59179E-01 1792 0.181E+00 0.176E-01 DAV: 2 -0.499353260048E+03 -0.11854E-02 -0.12952E-02 2176 0.249E-01 0.981E-02 DAV: 3 -0.499353318757E+03 -0.58709E-04 -0.93024E-04 2080 0.591E-02 0.105E-01 DAV: 4 -0.499353198143E+03 0.12061E-03 -0.37205E-04 1984 0.428E-02 0.612E-02 DAV: 5 -0.499353210305E+03 -0.12162E-04 -0.35541E-04 2080 0.362E-02 0.560E-02 DAV: 6 -0.499353166205E+03 0.44100E-04 -0.47451E-04 2176 0.227E-02 0.154E-02 DAV: 7 -0.499353165023E+03 0.11819E-05 -0.30377E-05 1664 0.951E-03 194 F= -.50460392E+03 E0= -.50459784E+03 d E =-.100832E-02 trial-energy change: -0.001008 1 .order -0.001009 -0.001204 -0.000815 step: 0.8511(harm= 0.8511) dis= 0.00722 next Energy= -504.604770 (dE=-0.186E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499347737536E+03 0.54287E-02 -0.25970E+00 1792 0.379E+00 0.365E-01 DAV: 2 -0.499352860623E+03 -0.51231E-02 -0.55901E-02 2176 0.519E-01 0.199E-01 DAV: 3 -0.499352963120E+03 -0.10250E-03 -0.12936E-03 2208 0.114E-01 0.192E-01 DAV: 4 -0.499352666253E+03 0.29687E-03 -0.70253E-04 2080 0.859E-02 0.140E-01 DAV: 5 -0.499352462151E+03 0.20410E-03 -0.45398E-04 1952 0.666E-02 0.338E-02 DAV: 6 -0.499352463586E+03 -0.14354E-05 -0.12253E-04 2144 0.279E-02 0.159E-02 DAV: 7 -0.499352463911E+03 -0.32489E-06 -0.34544E-05 1536 0.920E-03 195 F= -.50460476E+03 E0= -.50459882E+03 d E =-.184965E-02 curvature: -6.51 expect dE=-0.459E-01 dE for cont linesearch -0.754E-06 trial: gam= 1.64047 g(F)= 0.705E-02 g(S)= 0.000E+00 ort =-0.881E-04 (trialstep = 0.140E+00) search vector abs. value= 0.187E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499352025869E+03 0.43772E-03 -0.41609E-01 1856 0.151E+00 0.152E-01 DAV: 2 -0.499352879611E+03 -0.85374E-03 -0.91404E-03 2176 0.209E-01 0.882E-02 DAV: 3 -0.499352977316E+03 -0.97706E-04 -0.58444E-04 2016 0.574E-02 0.108E-01 DAV: 4 -0.499352813040E+03 0.16428E-03 -0.17674E-04 1952 0.392E-02 0.451E-02 DAV: 5 -0.499352834252E+03 -0.21212E-04 -0.39780E-04 2080 0.289E-02 0.467E-02 DAV: 6 -0.499352804745E+03 0.29506E-04 -0.37418E-04 2048 0.186E-02 0.131E-02 DAV: 7 -0.499352804330E+03 0.41515E-06 -0.19079E-05 1792 0.826E-03 196 F= -.50460564E+03 E0= -.50459973E+03 d E =-.880864E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000881 1 .order -0.000872 -0.000964 -0.000779 step: 0.5590(harm= 0.7275) dis= 0.00770 next Energy= -504.607267 (dE=-0.251E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499345795010E+03 0.70097E-02 -0.37408E+00 1792 0.454E+00 0.451E-01 DAV: 2 -0.499353248717E+03 -0.74537E-02 -0.80893E-02 2208 0.622E-01 0.250E-01 DAV: 3 -0.499353615755E+03 -0.36704E-03 -0.22790E-03 2144 0.152E-01 0.254E-01 DAV: 4 -0.499352766840E+03 0.84891E-03 -0.10813E-03 2080 0.107E-01 0.140E-01 DAV: 5 -0.499352612531E+03 0.15431E-03 -0.64392E-04 1952 0.715E-02 0.404E-02 DAV: 6 -0.499352616327E+03 -0.37956E-05 -0.14470E-04 2080 0.326E-02 0.205E-02 DAV: 7 -0.499352615766E+03 0.56034E-06 -0.21695E-05 1696 0.108E-02 197 F= -.50460707E+03 E0= -.50460140E+03 d E =-.231801E-02 curvature: -9.04 expect dE=-0.269E-01 dE for cont linesearch -0.724E-04 ZBRENT: extrapolating opt : 0.6768 next Energy= -504.607147 (dE=-0.239E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499351687777E+03 0.92855E-03 -0.29608E-01 1792 0.128E+00 0.129E-01 DAV: 2 -0.499352293345E+03 -0.60557E-03 -0.66813E-03 2208 0.176E-01 0.738E-02 DAV: 3 -0.499352324665E+03 -0.31320E-04 -0.95605E-04 2080 0.448E-02 0.777E-02 DAV: 4 -0.499352251048E+03 0.73617E-04 -0.33329E-04 1952 0.306E-02 0.406E-02 DAV: 5 -0.499352271111E+03 -0.20063E-04 -0.17854E-04 1952 0.261E-02 0.451E-02 DAV: 6 -0.499352238952E+03 0.32158E-04 -0.20994E-04 1728 0.179E-02 0.921E-03 DAV: 7 -0.499352238986E+03 -0.33637E-07 -0.10505E-05 1600 0.748E-03 198 F= -.50460716E+03 E0= -.50460145E+03 d E =-.239941E-02 curvature: -9.01 expect dE=-0.350E-01 dE for cont linesearch -0.373E-06 trial: gam= 0.49412 g(F)= 0.389E-02 g(S)= 0.000E+00 ort = 0.881E-04 (trialstep = 0.247E+00) search vector abs. value= 0.496E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499351783288E+03 0.45566E-03 -0.35164E-01 1792 0.139E+00 0.138E-01 DAV: 2 -0.499352481289E+03 -0.69800E-03 -0.76977E-03 2112 0.191E-01 0.784E-02 DAV: 3 -0.499352450929E+03 0.30361E-04 -0.15111E-04 2112 0.330E-02 0.504E-02 DAV: 4 -0.499352534869E+03 -0.83940E-04 -0.11852E-04 2080 0.364E-02 0.786E-02 DAV: 5 -0.499352435039E+03 0.99829E-04 -0.70515E-05 1984 0.276E-02 0.126E-02 DAV: 6 -0.499352436899E+03 -0.18594E-05 -0.25751E-05 1888 0.116E-02 199 F= -.50460798E+03 E0= -.50460233E+03 d E =-.822112E-03 trial-energy change: -0.000822 1 .order -0.000812 -0.000971 -0.000654 step: 0.7566(harm= 0.7566) dis= 0.00544 next Energy= -504.608642 (dE=-0.149E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499349133122E+03 0.33019E-02 -0.14937E+00 1792 0.286E+00 0.286E-01 DAV: 2 -0.499352088629E+03 -0.29555E-02 -0.32653E-02 2144 0.394E-01 0.164E-01 DAV: 3 -0.499351970734E+03 0.11789E-03 -0.69107E-04 2176 0.687E-02 0.108E-01 DAV: 4 -0.499352287743E+03 -0.31701E-03 -0.74435E-04 2144 0.759E-02 0.153E-01 DAV: 5 -0.499351898447E+03 0.38930E-03 -0.30502E-04 2048 0.554E-02 0.351E-02 DAV: 6 -0.499351920259E+03 -0.21812E-04 -0.66910E-04 2176 0.285E-02 0.414E-02 DAV: 7 -0.499351895642E+03 0.24618E-04 -0.22344E-04 2272 0.163E-02 0.116E-02 DAV: 8 -0.499351895615E+03 0.26394E-07 -0.60864E-06 1504 0.487E-03 200 F= -.50460873E+03 E0= -.50460315E+03 d E =-.157130E-02 curvature: -4.78 expect dE=-0.255E-01 dE for cont linesearch -0.253E-05 trial: gam= 1.34593 g(F)= 0.534E-02 g(S)= 0.000E+00 ort = 0.162E-03 (trialstep = 0.181E+00) search vector abs. value= 0.957E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499351489674E+03 0.40597E-03 -0.35668E-01 1792 0.140E+00 0.131E-01 DAV: 2 -0.499352196988E+03 -0.70731E-03 -0.76246E-03 2112 0.191E-01 0.733E-02 DAV: 3 -0.499352192352E+03 0.46359E-05 -0.16953E-04 1984 0.353E-02 0.620E-02 DAV: 4 -0.499352193391E+03 -0.10389E-05 -0.99736E-05 1952 0.325E-02 201 F= -.50460970E+03 E0= -.50460472E+03 d E =-.972666E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000973 1 .order -0.000950 -0.001007 -0.000894 step: 0.7242(harm= 1.6175) dis= 0.00564 next Energy= -504.613225 (dE=-0.450E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499346064855E+03 0.61275E-02 -0.31912E+00 1792 0.419E+00 0.396E-01 DAV: 2 -0.499352240512E+03 -0.61757E-02 -0.67267E-02 2176 0.569E-01 0.223E-01 DAV: 3 -0.499352158063E+03 0.82449E-04 -0.17130E-03 2080 0.104E-01 0.184E-01 DAV: 4 -0.499352248487E+03 -0.90424E-04 -0.15784E-03 2016 0.993E-02 0.173E-01 DAV: 5 -0.499351858127E+03 0.39036E-03 -0.61809E-04 1952 0.714E-02 0.658E-02 DAV: 6 -0.499351848626E+03 0.95008E-05 -0.15802E-03 2272 0.407E-02 0.500E-02 DAV: 7 -0.499351811409E+03 0.37217E-04 -0.22313E-04 2176 0.235E-02 0.161E-02 DAV: 8 -0.499351811806E+03 -0.39611E-06 -0.13495E-05 1824 0.763E-03 202 F= -.50461134E+03 E0= -.50460589E+03 d E =-.261375E-02 curvature: -8.53 expect dE=-0.438E-01 dE for cont linesearch -0.210E-03 ZBRENT: extrapolating opt : 0.9694 next Energy= -504.611529 (dE=-0.280E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499349917138E+03 0.18943E-02 -0.65401E-01 1792 0.190E+00 0.178E-01 DAV: 2 -0.499351219867E+03 -0.13027E-02 -0.14007E-02 2144 0.259E-01 0.103E-01 DAV: 3 -0.499351241428E+03 -0.21561E-04 -0.39233E-04 1984 0.524E-02 0.973E-02 DAV: 4 -0.499351180310E+03 0.61117E-04 -0.21974E-04 1920 0.454E-02 0.706E-02 DAV: 5 -0.499351126211E+03 0.54099E-04 -0.13855E-04 1984 0.323E-02 0.226E-02 DAV: 6 -0.499351131297E+03 -0.50863E-05 -0.26344E-04 2176 0.176E-02 0.236E-02 DAV: 7 -0.499351123857E+03 0.74401E-05 -0.71734E-05 1664 0.979E-03 203 F= -.50461157E+03 E0= -.50460618E+03 d E =-.283792E-02 curvature: -7.64 expect dE=-0.682E-01 dE for cont linesearch -0.397E-05 trial: gam= 1.75073 g(F)= 0.894E-02 g(S)= 0.000E+00 ort = 0.223E-03 (trialstep = 0.107E+00) search vector abs. value= 0.303E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499350712819E+03 0.41848E-03 -0.39427E-01 1792 0.147E+00 0.165E-01 DAV: 2 -0.499351558567E+03 -0.84575E-03 -0.84171E-03 2080 0.203E-01 0.102E-01 DAV: 3 -0.499351712028E+03 -0.15346E-03 -0.39730E-04 2016 0.680E-02 0.125E-01 DAV: 4 -0.499351445229E+03 0.26680E-03 -0.17109E-04 2016 0.459E-02 0.388E-02 DAV: 5 -0.499351445814E+03 -0.58521E-06 -0.98429E-05 2016 0.237E-02 204 F= -.50461246E+03 E0= -.50460705E+03 d E =-.895415E-03 trial-energy change: -0.000895 1 .order -0.000841 -0.000998 -0.000684 step: 0.1889(harm= 0.3401) dis= 0.00287 next Energy= -504.612747 (dE=-0.118E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499351112310E+03 0.33292E-03 -0.23222E-01 1792 0.113E+00 0.128E-01 DAV: 2 -0.499351606664E+03 -0.49435E-03 -0.49876E-03 2176 0.156E-01 0.781E-02 DAV: 3 -0.499351696171E+03 -0.89508E-04 -0.27358E-04 2016 0.515E-02 0.959E-02 DAV: 4 -0.499351544565E+03 0.15161E-03 -0.10480E-04 2048 0.355E-02 0.316E-02 DAV: 5 -0.499351551012E+03 -0.64471E-05 -0.15144E-04 2112 0.205E-02 0.235E-02 DAV: 6 -0.499351544175E+03 0.68366E-05 -0.12924E-04 1760 0.115E-02 0.956E-03 DAV: 7 -0.499351543211E+03 0.96413E-06 -0.98929E-06 1440 0.573E-03 205 F= -.50461300E+03 E0= -.50460767E+03 d E =-.143179E-02 curvature: -3.20 expect dE=-0.137E-01 dE for cont linesearch -0.352E-03 ZBRENT: increasing intervall opt : 0.3528 next Energy= -504.613841 (dE=-0.228E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499349663274E+03 0.18809E-02 -0.92537E-01 1792 0.226E+00 0.251E-01 DAV: 2 -0.499351617691E+03 -0.19544E-02 -0.19660E-02 2112 0.311E-01 0.156E-01 DAV: 3 -0.499351946290E+03 -0.32860E-03 -0.90198E-04 1984 0.103E-01 0.179E-01 DAV: 4 -0.499351352896E+03 0.59339E-03 -0.38812E-04 1984 0.687E-02 0.589E-02 DAV: 5 -0.499351352829E+03 0.66440E-07 -0.23880E-04 2080 0.365E-02 0.228E-02 DAV: 6 -0.499351349104E+03 0.37251E-05 -0.34860E-05 1984 0.158E-02 206 F= -.50461368E+03 E0= -.50460844E+03 d E =-.211451E-02 curvature: -7.68 expect dE=-0.321E-01 dE for cont linesearch -0.182E-03 ZBRENT: increasing intervall opt : 0.6806 next Energy= -504.613545 (dE=-0.198E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499342697524E+03 0.86553E-02 -0.37001E+00 1792 0.452E+00 0.503E-01 DAV: 2 -0.499350435277E+03 -0.77378E-02 -0.78435E-02 2176 0.621E-01 0.307E-01 DAV: 3 -0.499351562698E+03 -0.11274E-02 -0.37037E-03 1984 0.205E-01 0.313E-01 DAV: 4 -0.499349448737E+03 0.21140E-02 -0.14851E-03 1984 0.130E-01 0.118E-01 DAV: 5 -0.499349635127E+03 -0.18639E-03 -0.18935E-03 2176 0.851E-02 0.127E-01 DAV: 6 -0.499349472047E+03 0.16308E-03 -0.21704E-03 2016 0.473E-02 0.592E-02 DAV: 7 -0.499349446352E+03 0.25695E-04 -0.25090E-04 2080 0.292E-02 0.336E-02 DAV: 8 -0.499349432434E+03 0.13918E-04 -0.31524E-05 1728 0.200E-02 0.174E-02 DAV: 9 -0.499349428113E+03 0.43214E-05 -0.53651E-06 1344 0.733E-03 207 F= -.50461351E+03 E0= -.50460835E+03 d E =-.194194E-02 curvature: 5.68 expect dE= 0.858E-01 dE for cont linesearch 0.268E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4888 next Energy= -504.613862 (dE=-0.230E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499348495508E+03 0.93693E-03 -0.12659E+00 1792 0.264E+00 0.293E-01 DAV: 2 -0.499351214536E+03 -0.27190E-02 -0.27041E-02 1952 0.366E-01 0.184E-01 DAV: 3 -0.499351538668E+03 -0.32413E-03 -0.12432E-03 2016 0.118E-01 0.234E-01 DAV: 4 -0.499350855948E+03 0.68272E-03 -0.53232E-04 1984 0.840E-02 0.841E-02 DAV: 5 -0.499350796860E+03 0.59088E-04 -0.28974E-04 1920 0.473E-02 0.200E-02 DAV: 6 -0.499350800590E+03 -0.37297E-05 -0.54230E-05 2048 0.188E-02 208 F= -.50461386E+03 E0= -.50460865E+03 d E =-.229209E-02 curvature: -3.86 expect dE=-0.267E-01 dE for cont linesearch -0.237E-07 trial: gam= 0.80500 g(F)= 0.691E-02 g(S)= 0.000E+00 ort = 0.431E-04 (trialstep = 0.183E+00) search vector abs. value= 0.203E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499349918442E+03 0.87842E-03 -0.76531E-01 1792 0.204E+00 0.200E-01 DAV: 2 -0.499351394138E+03 -0.14757E-02 -0.15713E-02 2016 0.274E-01 0.114E-01 DAV: 3 -0.499351470320E+03 -0.76181E-04 -0.52219E-04 1984 0.670E-02 0.115E-01 DAV: 4 -0.499351291533E+03 0.17879E-03 -0.22747E-04 2016 0.502E-02 0.627E-02 DAV: 5 -0.499351275791E+03 0.15743E-04 -0.30898E-04 1920 0.372E-02 0.323E-02 DAV: 6 -0.499351263995E+03 0.11796E-04 -0.28943E-04 2208 0.193E-02 0.158E-02 DAV: 7 -0.499351260879E+03 0.31158E-05 -0.28660E-05 1696 0.931E-03 209 F= -.50461497E+03 E0= -.50460980E+03 d E =-.110874E-02 trial-energy change: -0.001109 1 .order -0.001113 -0.001274 -0.000952 step: 0.7250(harm= 0.7250) dis= 0.00939 next Energy= -504.616376 (dE=-0.252E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499338740800E+03 0.12523E-01 -0.66842E+00 1792 0.604E+00 0.600E-01 DAV: 2 -0.499351678111E+03 -0.12937E-01 -0.13730E-01 2176 0.810E-01 0.325E-01 DAV: 3 -0.499351978511E+03 -0.30040E-03 -0.31751E-03 1984 0.185E-01 0.283E-01 DAV: 4 -0.499350914309E+03 0.10642E-02 -0.17728E-03 2080 0.140E-01 0.182E-01 DAV: 5 -0.499350684620E+03 0.22969E-03 -0.11605E-03 1952 0.990E-02 0.451E-02 DAV: 6 -0.499350673975E+03 0.10645E-04 -0.22737E-04 1952 0.419E-02 0.257E-02 DAV: 7 -0.499350669935E+03 0.40397E-05 -0.32283E-05 2048 0.139E-02 210 F= -.50461629E+03 E0= -.50461136E+03 d E =-.243020E-02 curvature: -10.61 expect dE=-0.125E+00 dE for cont linesearch -0.375E-05 trial: gam= 1.68232 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.268E-03 (trialstep = 0.101E+00) search vector abs. value= 0.586E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499350002223E+03 0.67175E-03 -0.63496E-01 1792 0.186E+00 0.174E-01 DAV: 2 -0.499351238367E+03 -0.12361E-02 -0.13284E-02 2112 0.250E-01 0.936E-02 DAV: 3 -0.499351189009E+03 0.49358E-04 -0.34688E-04 2208 0.411E-02 0.592E-02 DAV: 4 -0.499351234682E+03 -0.45673E-04 -0.92662E-04 2176 0.400E-02 0.609E-02 DAV: 5 -0.499351174338E+03 0.60344E-04 -0.42472E-04 2112 0.267E-02 0.152E-02 DAV: 6 -0.499351179866E+03 -0.55272E-05 -0.28992E-05 1984 0.126E-02 211 F= -.50461736E+03 E0= -.50461262E+03 d E =-.107616E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001076 1 .order -0.001069 -0.001142 -0.000995 step: 0.4046(harm= 0.7866) dis= 0.00835 next Energy= -504.620728 (dE=-0.444E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499341486617E+03 0.96877E-02 -0.57071E+00 1792 0.558E+00 0.517E-01 DAV: 2 -0.499352432603E+03 -0.10946E-01 -0.11795E-01 2176 0.748E-01 0.280E-01 DAV: 3 -0.499351940101E+03 0.49250E-03 -0.19381E-03 2176 0.121E-01 0.171E-01 DAV: 4 -0.499352348573E+03 -0.40847E-03 -0.15590E-03 1984 0.111E-01 0.196E-01 DAV: 5 -0.499351858211E+03 0.49036E-03 -0.61944E-04 1920 0.818E-02 0.605E-02 DAV: 6 -0.499351821444E+03 0.36768E-04 -0.20390E-04 2144 0.397E-02 0.231E-02 DAV: 7 -0.499351822575E+03 -0.11316E-05 -0.30584E-05 2176 0.127E-02 212 F= -.50461970E+03 E0= -.50461494E+03 d E =-.341016E-02 curvature: -14.08 expect dE=-0.857E-01 dE for cont linesearch -0.704E-03 ZBRENT: increasing intervall opt : 1.0115 next Energy= -504.620300 (dE=-0.401E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499308208958E+03 0.43612E-01 -0.22815E+01 1792 0.112E+01 0.103E+00 DAV: 2 -0.499351807045E+03 -0.43598E-01 -0.46998E-01 2144 0.150E+00 0.560E-01 DAV: 3 -0.499349777339E+03 0.20297E-02 -0.77469E-03 2208 0.239E-01 0.340E-01 DAV: 4 -0.499349784578E+03 -0.72392E-05 -0.60641E-03 2144 0.203E-01 0.210E-01 DAV: 5 -0.499349647217E+03 0.13736E-03 -0.16914E-03 1920 0.127E-01 0.146E-01 DAV: 6 -0.499349310293E+03 0.33692E-03 -0.60547E-04 1984 0.771E-02 0.509E-02 DAV: 7 -0.499349313830E+03 -0.35376E-05 -0.13565E-04 2176 0.263E-02 0.260E-02 DAV: 8 -0.499349310670E+03 0.31607E-05 -0.28154E-05 1856 0.129E-02 213 F= -.50462051E+03 E0= -.50461597E+03 d E =-.422402E-02 curvature: -12.05 expect dE=-0.185E+00 dE for cont linesearch -0.150E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8095 next Energy= -504.620784 (dE=-0.450E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499346139486E+03 0.31743E-02 -0.25213E+00 1792 0.371E+00 0.343E-01 DAV: 2 -0.499350983926E+03 -0.48444E-02 -0.52452E-02 2176 0.498E-01 0.188E-01 DAV: 3 -0.499350762427E+03 0.22150E-03 -0.10325E-03 2144 0.819E-02 0.116E-01 DAV: 4 -0.499350944237E+03 -0.18181E-03 -0.16888E-03 2048 0.784E-02 0.111E-01 DAV: 5 -0.499350722870E+03 0.22137E-03 -0.41359E-04 1952 0.545E-02 0.415E-02 DAV: 6 -0.499350725045E+03 -0.21754E-05 -0.44446E-04 2112 0.287E-02 0.314E-02 DAV: 7 -0.499350711990E+03 0.13055E-04 -0.11215E-04 1952 0.165E-02 0.108E-02 DAV: 8 -0.499350713009E+03 -0.10192E-05 -0.51121E-06 1504 0.541E-03 214 F= -.50462082E+03 E0= -.50461614E+03 d E =-.453065E-02 curvature: -21.92 expect dE=-0.220E+00 dE for cont linesearch -0.519E-06 trial: gam= 0.74267 g(F)= 0.101E-01 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.243E+00) search vector abs. value= 0.334E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499347730952E+03 0.29810E-02 -0.20398E+00 1792 0.336E+00 0.325E-01 DAV: 2 -0.499351657730E+03 -0.39268E-02 -0.43149E-02 2112 0.459E-01 0.182E-01 DAV: 3 -0.499351444225E+03 0.21350E-03 -0.79534E-04 2208 0.762E-02 0.108E-01 DAV: 4 -0.499351399704E+03 0.44521E-04 -0.58230E-04 2080 0.592E-02 0.404E-02 DAV: 5 -0.499351409987E+03 -0.10282E-04 -0.36358E-04 2368 0.324E-02 0.304E-02 DAV: 6 -0.499351403457E+03 0.65293E-05 -0.26443E-04 1888 0.172E-02 0.168E-02 DAV: 7 -0.499351400300E+03 0.31570E-05 -0.24285E-05 1472 0.743E-03 215 F= -.50462262E+03 E0= -.50461793E+03 d E =-.179981E-02 trial-energy change: -0.001800 1 .order -0.001796 -0.002464 -0.001129 step: 0.4482(harm= 0.4482) dis= 0.00711 next Energy= -504.623092 (dE=-0.227E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499348329888E+03 0.30736E-02 -0.14602E+00 1792 0.284E+00 0.276E-01 DAV: 2 -0.499351161733E+03 -0.28318E-02 -0.30979E-02 2112 0.389E-01 0.153E-01 DAV: 3 -0.499351037232E+03 0.12450E-03 -0.59808E-04 2144 0.679E-02 0.981E-02 DAV: 4 -0.499351251505E+03 -0.21427E-03 -0.44974E-04 1984 0.643E-02 0.134E-01 DAV: 5 -0.499350990137E+03 0.26137E-03 -0.25636E-04 1952 0.546E-02 0.301E-02 DAV: 6 -0.499350988322E+03 0.18148E-05 -0.81726E-05 2080 0.227E-02 216 F= -.50462314E+03 E0= -.50461854E+03 d E =-.231796E-02 curvature: -7.37 expect dE=-0.414E-01 dE for cont linesearch -0.237E-05 trial: gam= 0.52910 g(F)= 0.562E-02 g(S)= 0.000E+00 ort = 0.328E-03 (trialstep = 0.284E+00) search vector abs. value= 0.993E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499350070799E+03 0.91934E-03 -0.83070E-01 1792 0.215E+00 0.240E-01 DAV: 2 -0.499351706012E+03 -0.16352E-02 -0.17853E-02 2208 0.292E-01 0.110E-01 DAV: 3 -0.499351626060E+03 0.79952E-04 -0.38626E-04 2208 0.508E-02 0.729E-02 DAV: 4 -0.499351723898E+03 -0.97838E-04 -0.40579E-04 2016 0.481E-02 0.946E-02 DAV: 5 -0.499351598446E+03 0.12545E-03 -0.18335E-04 1952 0.413E-02 0.213E-02 DAV: 6 -0.499351599452E+03 -0.10061E-05 -0.10197E-04 2080 0.173E-02 0.171E-02 DAV: 7 -0.499351595681E+03 0.37712E-05 -0.50448E-05 1472 0.844E-03 217 F= -.50462451E+03 E0= -.50461997E+03 d E =-.137350E-02 trial-energy change: -0.001373 1 .order -0.001374 -0.001644 -0.001104 step: 0.8646(harm= 0.8646) dis= 0.00806 next Energy= -504.625639 (dE=-0.250E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499344979280E+03 0.66202E-02 -0.34746E+00 1792 0.439E+00 0.489E-01 DAV: 2 -0.499351742820E+03 -0.67635E-02 -0.74159E-02 2272 0.596E-01 0.225E-01 DAV: 3 -0.499351324514E+03 0.41831E-03 -0.12478E-03 2272 0.965E-02 0.135E-01 DAV: 4 -0.499351389856E+03 -0.65342E-04 -0.10104E-03 2016 0.839E-02 0.998E-02 DAV: 5 -0.499351300433E+03 0.89423E-04 -0.31518E-04 1952 0.563E-02 0.554E-02 DAV: 6 -0.499351255379E+03 0.45053E-04 -0.78288E-05 1984 0.283E-02 0.187E-02 DAV: 7 -0.499351257081E+03 -0.17018E-05 -0.19103E-05 1920 0.969E-03 218 F= -.50462571E+03 E0= -.50462127E+03 d E =-.257489E-02 curvature: -7.42 expect dE=-0.768E-01 dE for cont linesearch -0.134E-05 trial: gam= 1.84608 g(F)= 0.103E-01 g(S)= 0.000E+00 ort = 0.134E-03 (trialstep = 0.114E+00) search vector abs. value= 0.349E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499351030400E+03 0.22498E-03 -0.44777E-01 1856 0.157E+00 0.171E-01 DAV: 2 -0.499351910490E+03 -0.88009E-03 -0.94953E-03 2176 0.214E-01 0.892E-02 DAV: 3 -0.499351940490E+03 -0.30001E-04 -0.27726E-04 2112 0.534E-02 0.825E-02 DAV: 4 -0.499351856477E+03 0.84013E-04 -0.14482E-04 2016 0.389E-02 0.475E-02 DAV: 5 -0.499351840282E+03 0.16195E-04 -0.82583E-05 1888 0.253E-02 0.107E-02 DAV: 6 -0.499351841815E+03 -0.15327E-05 -0.28955E-05 1664 0.109E-02 219 F= -.50462683E+03 E0= -.50462239E+03 d E =-.112333E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001123 1 .order -0.001114 -0.001205 -0.001022 step: 0.4550(harm= 0.7487) dis= 0.00807 next Energy= -504.629677 (dE=-0.397E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499345304182E+03 0.65361E-02 -0.40234E+00 1792 0.471E+00 0.509E-01 DAV: 2 -0.499353106391E+03 -0.78022E-02 -0.84621E-02 2208 0.639E-01 0.263E-01 DAV: 3 -0.499353165533E+03 -0.59142E-04 -0.22698E-03 2112 0.152E-01 0.214E-01 DAV: 4 -0.499352641014E+03 0.52452E-03 -0.12594E-03 2080 0.111E-01 0.140E-01 DAV: 5 -0.499352489858E+03 0.15116E-03 -0.67993E-04 1952 0.751E-02 0.351E-02 DAV: 6 -0.499352491775E+03 -0.19176E-05 -0.21129E-04 2048 0.330E-02 0.221E-02 DAV: 7 -0.499352489327E+03 0.24487E-05 -0.93588E-05 1792 0.128E-02 220 F= -.50462906E+03 E0= -.50462477E+03 d E =-.335020E-02 curvature: -9.70 expect dE=-0.647E-01 dE for cont linesearch -0.423E-03 ZBRENT: increasing intervall opt : 1.1374 next Energy= -504.628256 (dE=-0.254E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499320240686E+03 0.32251E-01 -0.16082E+01 1792 0.942E+00 0.102E+00 DAV: 2 -0.499351148133E+03 -0.30907E-01 -0.33668E-01 2208 0.128E+00 0.515E-01 DAV: 3 -0.499350599865E+03 0.54827E-03 -0.80938E-03 2112 0.281E-01 0.365E-01 DAV: 4 -0.499349441196E+03 0.11587E-02 -0.47589E-03 2080 0.207E-01 0.270E-01 DAV: 5 -0.499348982002E+03 0.45919E-03 -0.23908E-03 1920 0.150E-01 0.875E-02 DAV: 6 -0.499348861764E+03 0.12024E-03 -0.53469E-04 1920 0.723E-02 0.375E-02 DAV: 7 -0.499348858145E+03 0.36186E-05 -0.79226E-05 2080 0.210E-02 221 F= -.50462841E+03 E0= -.50462447E+03 d E =-.269520E-02 curvature: 18.47 expect dE= 0.698E+00 dE for cont linesearch 0.197E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7212 next Energy= -504.629581 (dE=-0.387E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499341274276E+03 0.75875E-02 -0.59713E+00 1792 0.574E+00 0.622E-01 DAV: 2 -0.499352925414E+03 -0.11651E-01 -0.12670E-01 2112 0.782E-01 0.328E-01 DAV: 3 -0.499352771367E+03 0.15405E-03 -0.34496E-03 1984 0.184E-01 0.286E-01 DAV: 4 -0.499352348583E+03 0.42278E-03 -0.17309E-03 2016 0.142E-01 0.190E-01 DAV: 5 -0.499351880361E+03 0.46822E-03 -0.11294E-03 2016 0.943E-02 0.569E-02 DAV: 6 -0.499351858576E+03 0.21785E-04 -0.31531E-04 2112 0.455E-02 0.286E-02 DAV: 7 -0.499351859018E+03 -0.44176E-06 -0.90461E-05 2208 0.175E-02 222 F= -.50462962E+03 E0= -.50462539E+03 d E =-.391121E-02 curvature: -4.88 expect dE=-0.667E-01 dE for cont linesearch -0.483E-07 trial: gam= 1.35113 g(F)= 0.137E-01 g(S)= 0.000E+00 ort = 0.588E-04 (trialstep = 0.126E+00) search vector abs. value= 0.652E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499350916423E+03 0.94215E-03 -0.98061E-01 1792 0.232E+00 0.225E-01 DAV: 2 -0.499352748745E+03 -0.18323E-02 -0.20158E-02 2112 0.310E-01 0.123E-01 DAV: 3 -0.499352651076E+03 0.97669E-04 -0.43171E-04 2080 0.546E-02 0.799E-02 DAV: 4 -0.499352728773E+03 -0.77697E-04 -0.35041E-04 1984 0.558E-02 0.839E-02 DAV: 5 -0.499352605234E+03 0.12354E-03 -0.16281E-04 2016 0.390E-02 0.197E-02 DAV: 6 -0.499352610760E+03 -0.55254E-05 -0.15536E-04 2208 0.184E-02 0.167E-02 DAV: 7 -0.499352606858E+03 0.39015E-05 -0.44341E-05 1568 0.885E-03 223 F= -.50463118E+03 E0= -.50462710E+03 d E =-.155902E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001559 1 .order -0.001545 -0.001736 -0.001354 step: 0.5045(harm= 0.5728) dis= 0.01264 next Energy= -504.633564 (dE=-0.394E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499337114520E+03 0.15496E-01 -0.88216E+00 1792 0.696E+00 0.683E-01 DAV: 2 -0.499353769973E+03 -0.16655E-01 -0.18110E-01 2208 0.929E-01 0.362E-01 DAV: 3 -0.499352860111E+03 0.90986E-03 -0.32065E-03 2240 0.154E-01 0.217E-01 DAV: 4 -0.499353249932E+03 -0.38982E-03 -0.24595E-03 1952 0.152E-01 0.176E-01 DAV: 5 -0.499352657513E+03 0.59242E-03 -0.10175E-03 2048 0.961E-02 0.505E-02 DAV: 6 -0.499352671434E+03 -0.13921E-04 -0.34317E-04 2208 0.443E-02 0.241E-02 DAV: 7 -0.499352669831E+03 0.16022E-05 -0.34414E-05 2304 0.143E-02 224 F= -.50463357E+03 E0= -.50462976E+03 d E =-.394665E-02 curvature: -13.24 expect dE=-0.147E+00 dE for cont linesearch -0.474E-04 trial: gam= 0.66977 g(F)= 0.111E-01 g(S)= 0.000E+00 ort = 0.153E-02 (trialstep = 0.202E+00) search vector abs. value= 0.305E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499351816082E+03 0.85535E-03 -0.11381E+00 1792 0.250E+00 0.272E-01 DAV: 2 -0.499354007823E+03 -0.21917E-02 -0.23166E-02 2176 0.335E-01 0.131E-01 DAV: 3 -0.499353937956E+03 0.69867E-04 -0.47283E-04 2048 0.635E-02 0.867E-02 DAV: 4 -0.499353994487E+03 -0.56531E-04 -0.30527E-04 2048 0.552E-02 0.877E-02 DAV: 5 -0.499353885617E+03 0.10887E-03 -0.16669E-04 1984 0.430E-02 0.200E-02 DAV: 6 -0.499353888068E+03 -0.24513E-05 -0.61072E-05 2112 0.183E-02 225 F= -.50463571E+03 E0= -.50463197E+03 d E =-.213952E-02 trial-energy change: -0.002140 1 .order -0.002123 -0.002442 -0.001804 step: 0.7726(harm= 0.7726) dis= 0.01387 next Energy= -504.638244 (dE=-0.467E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499337500379E+03 0.16385E-01 -0.90865E+00 1792 0.706E+00 0.772E-01 DAV: 2 -0.499354775922E+03 -0.17276E-01 -0.18356E-01 2176 0.945E-01 0.373E-01 DAV: 3 -0.499354128111E+03 0.64781E-03 -0.36605E-03 2080 0.180E-01 0.237E-01 DAV: 4 -0.499354407720E+03 -0.27961E-03 -0.23130E-03 2048 0.150E-01 0.234E-01 DAV: 5 -0.499353776239E+03 0.63148E-03 -0.12804E-03 2048 0.120E-01 0.705E-02 DAV: 6 -0.499353706873E+03 0.69365E-04 -0.29601E-04 1984 0.543E-02 0.217E-02 DAV: 7 -0.499353709338E+03 -0.24653E-05 -0.47227E-05 2176 0.157E-02 226 F= -.50463801E+03 E0= -.50463453E+03 d E =-.443729E-02 curvature: -9.75 expect dE=-0.185E+00 dE for cont linesearch -0.262E-04 trial: gam= 1.98568 g(F)= 0.190E-01 g(S)= 0.000E+00 ort =-0.906E-03 (trialstep = 0.791E-01) search vector abs. value= 0.122E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499352928154E+03 0.77872E-03 -0.72435E-01 1792 0.199E+00 0.184E-01 DAV: 2 -0.499354282772E+03 -0.13546E-02 -0.14350E-02 2176 0.262E-01 0.977E-02 DAV: 3 -0.499354224780E+03 0.57992E-04 -0.22072E-04 2112 0.408E-02 0.590E-02 DAV: 4 -0.499354227134E+03 -0.23543E-05 -0.19762E-04 2112 0.370E-02 0.306E-02 DAV: 5 -0.499354220113E+03 0.70214E-05 -0.49254E-05 2016 0.205E-02 227 F= -.50463930E+03 E0= -.50463606E+03 d E =-.128932E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001289 1 .order -0.001279 -0.001358 -0.001201 step: 0.3165(harm= 0.6853) dis= 0.01148 next Energy= -504.643885 (dE=-0.588E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499343514352E+03 0.10713E-01 -0.65068E+00 1792 0.597E+00 0.546E-01 DAV: 2 -0.499355500799E+03 -0.11986E-01 -0.12784E-01 2176 0.784E-01 0.295E-01 DAV: 3 -0.499354911448E+03 0.58935E-03 -0.20080E-03 2144 0.124E-01 0.178E-01 DAV: 4 -0.499354854760E+03 0.56687E-04 -0.18429E-03 2144 0.112E-01 0.808E-02 DAV: 5 -0.499354825369E+03 0.29391E-04 -0.42160E-04 1984 0.591E-02 0.513E-02 DAV: 6 -0.499354789576E+03 0.35793E-04 -0.12614E-04 2048 0.352E-02 0.204E-02 DAV: 7 -0.499354792438E+03 -0.28621E-05 -0.24946E-05 2144 0.115E-02 228 F= -.50464212E+03 E0= -.50463901E+03 d E =-.411105E-02 curvature: -15.34 expect dE=-0.211E+00 dE for cont linesearch -0.879E-03 ZBRENT: increasing intervall opt : 0.7912 next Energy= -504.642849 (dE=-0.484E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499306591919E+03 0.48198E-01 -0.26000E+01 1792 0.119E+01 0.108E+00 DAV: 2 -0.499354288655E+03 -0.47697E-01 -0.50928E-01 2176 0.157E+00 0.591E-01 DAV: 3 -0.499351898756E+03 0.23899E-02 -0.80742E-03 2240 0.245E-01 0.354E-01 DAV: 4 -0.499351363925E+03 0.53483E-03 -0.70912E-03 2112 0.223E-01 0.112E-01 DAV: 5 -0.499351375344E+03 -0.11419E-04 -0.13508E-03 2240 0.108E-01 0.701E-02 DAV: 6 -0.499351379075E+03 -0.37313E-05 -0.36870E-04 2080 0.501E-02 0.476E-02 DAV: 7 -0.499351357660E+03 0.21415E-04 -0.49247E-05 2048 0.206E-02 0.254E-02 DAV: 8 -0.499351358614E+03 -0.95377E-06 -0.26091E-05 1920 0.144E-02 229 F= -.50464283E+03 E0= -.50464016E+03 d E =-.482717E-02 curvature: -12.77 expect dE=-0.356E+00 dE for cont linesearch -0.310E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6040 next Energy= -504.643342 (dE=-0.534E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499346504656E+03 0.48530E-02 -0.40365E+00 1792 0.470E+00 0.432E-01 DAV: 2 -0.499353937596E+03 -0.74329E-02 -0.79513E-02 2144 0.617E-01 0.233E-01 DAV: 3 -0.499353570739E+03 0.36686E-03 -0.12824E-03 2144 0.982E-02 0.140E-01 DAV: 4 -0.499353525303E+03 0.45436E-04 -0.11304E-03 2080 0.870E-02 0.554E-02 DAV: 5 -0.499353513859E+03 0.11445E-04 -0.23638E-04 2048 0.428E-02 0.345E-02 DAV: 6 -0.499353506703E+03 0.71559E-05 -0.68299E-05 2112 0.253E-02 230 F= -.50464340E+03 E0= -.50464064E+03 d E =-.539016E-02 curvature: -20.98 expect dE=-0.393E+00 dE for cont linesearch -0.186E-05 trial: gam= 0.49232 g(F)= 0.188E-01 g(S)= 0.000E+00 ort = 0.329E-03 (trialstep = 0.184E+00) search vector abs. value= 0.315E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499353398389E+03 0.11547E-03 -0.10954E+00 1792 0.246E+00 0.265E-01 DAV: 2 -0.499355417683E+03 -0.20193E-02 -0.22457E-02 2080 0.334E-01 0.130E-01 DAV: 3 -0.499355279681E+03 0.13800E-03 -0.39973E-04 2176 0.590E-02 0.744E-02 DAV: 4 -0.499355278095E+03 0.15861E-05 -0.36274E-04 1888 0.521E-02 0.503E-02 DAV: 5 -0.499355244503E+03 0.33592E-04 -0.10448E-04 1888 0.300E-02 0.171E-02 DAV: 6 -0.499355242298E+03 0.22053E-05 -0.23484E-05 1984 0.128E-02 231 F= -.50464614E+03 E0= -.50464344E+03 d E =-.274263E-02 trial-energy change: -0.002743 1 .order -0.002750 -0.003482 -0.002018 step: 0.4378(harm= 0.4378) dis= 0.00714 next Energy= -504.647536 (dE=-0.414E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499351707414E+03 0.35371E-02 -0.20798E+00 1792 0.340E+00 0.368E-01 DAV: 2 -0.499355603207E+03 -0.38958E-02 -0.42854E-02 2176 0.460E-01 0.177E-01 DAV: 3 -0.499355361466E+03 0.24174E-03 -0.73727E-04 2112 0.798E-02 0.102E-01 DAV: 4 -0.499355342551E+03 0.18915E-04 -0.66517E-04 2016 0.702E-02 0.578E-02 DAV: 5 -0.499355305341E+03 0.37210E-04 -0.17123E-04 1888 0.374E-02 0.232E-02 DAV: 6 -0.499355300970E+03 0.43708E-05 -0.41241E-05 2176 0.176E-02 232 F= -.50464756E+03 E0= -.50464507E+03 d E =-.416706E-02 curvature: -3.64 expect dE=-0.354E-01 dE for cont linesearch -0.189E-05 trial: gam= 0.53836 g(F)= 0.971E-02 g(S)= 0.000E+00 ort = 0.404E-03 (trialstep = 0.235E+00) search vector abs. value= 0.101E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499355797106E+03 -0.49177E-03 -0.49317E-01 1792 0.167E+00 0.228E-01 DAV: 2 -0.499356749489E+03 -0.95238E-03 -0.10612E-02 2144 0.231E-01 0.950E-02 DAV: 3 -0.499356705043E+03 0.44446E-04 -0.26031E-04 1984 0.463E-02 0.563E-02 DAV: 4 -0.499356701216E+03 0.38262E-05 -0.13276E-04 1952 0.345E-02 0.376E-02 DAV: 5 -0.499356685951E+03 0.15266E-04 -0.59851E-05 1856 0.224E-02 0.117E-02 DAV: 6 -0.499356685834E+03 0.11677E-06 -0.14217E-05 1600 0.106E-02 233 F= -.50464955E+03 E0= -.50464715E+03 d E =-.198376E-02 trial-energy change: -0.001984 1 .order -0.001988 -0.002331 -0.001645 step: 0.7981(harm= 0.7981) dis= 0.00748 next Energy= -504.651524 (dE=-0.396E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499352217756E+03 0.44682E-02 -0.28347E+00 1792 0.401E+00 0.547E-01 DAV: 2 -0.499357610667E+03 -0.53929E-02 -0.60630E-02 2176 0.551E-01 0.227E-01 DAV: 3 -0.499357311883E+03 0.29878E-03 -0.14114E-03 2016 0.106E-01 0.129E-01 DAV: 4 -0.499357280811E+03 0.31072E-04 -0.75415E-04 2016 0.774E-02 0.767E-02 DAV: 5 -0.499357223815E+03 0.56996E-04 -0.27683E-04 1952 0.470E-02 0.299E-02 DAV: 6 -0.499357217478E+03 0.63370E-05 -0.74002E-05 2176 0.243E-02 234 F= -.50465150E+03 E0= -.50464929E+03 d E =-.393452E-02 curvature: -4.08 expect dE=-0.752E-01 dE for cont linesearch -0.466E-07 trial: gam= 1.95827 g(F)= 0.185E-01 g(S)= 0.000E+00 ort = 0.340E-04 (trialstep = 0.865E-01) search vector abs. value= 0.407E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499357798322E+03 -0.57451E-03 -0.26257E-01 1792 0.121E+00 0.145E-01 DAV: 2 -0.499358287297E+03 -0.48897E-03 -0.53791E-03 2080 0.162E-01 0.639E-02 DAV: 3 -0.499358264529E+03 0.22768E-04 -0.10536E-04 2176 0.276E-02 0.372E-02 DAV: 4 -0.499358265722E+03 -0.11933E-05 -0.90927E-05 2080 0.240E-02 235 F= -.50465300E+03 E0= -.50465088E+03 d E =-.149896E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001499 1 .order -0.001446 -0.001601 -0.001291 step: 0.3459(harm= 0.4458) dis= 0.00626 next Energy= -504.655626 (dE=-0.413E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499356128310E+03 0.21362E-02 -0.23644E+00 1792 0.364E+00 0.427E-01 DAV: 2 -0.499360457203E+03 -0.43289E-02 -0.48746E-02 2112 0.489E-01 0.195E-01 DAV: 3 -0.499360214755E+03 0.24245E-03 -0.10350E-03 2208 0.868E-02 0.114E-01 DAV: 4 -0.499360197193E+03 0.17562E-04 -0.89985E-04 2144 0.760E-02 0.465E-02 DAV: 5 -0.499360181931E+03 0.15262E-04 -0.18721E-04 2240 0.387E-02 0.241E-02 DAV: 6 -0.499360182541E+03 -0.61013E-06 -0.58301E-05 2112 0.178E-02 236 F= -.50465626E+03 E0= -.50465427E+03 d E =-.476055E-02 curvature: -4.52 expect dE=-0.510E-01 dE for cont linesearch -0.885E-03 ZBRENT: increasing intervall opt : 0.8648 next Energy= -504.657779 (dE=-0.628E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499342177494E+03 0.18004E-01 -0.94380E+00 1792 0.728E+00 0.849E-01 DAV: 2 -0.499359461003E+03 -0.17284E-01 -0.19345E-01 2176 0.975E-01 0.385E-01 DAV: 3 -0.499358503612E+03 0.95739E-03 -0.40127E-03 2208 0.170E-01 0.224E-01 DAV: 4 -0.499358371537E+03 0.13208E-03 -0.32907E-03 2144 0.145E-01 0.869E-02 DAV: 5 -0.499358337579E+03 0.33958E-04 -0.65107E-04 2272 0.711E-02 0.417E-02 DAV: 6 -0.499358342677E+03 -0.50985E-05 -0.17293E-04 2112 0.298E-02 0.253E-02 DAV: 7 -0.499358341768E+03 0.90946E-06 -0.16957E-05 1984 0.110E-02 237 F= -.50465708E+03 E0= -.50465522E+03 d E =-.558595E-02 curvature: -7.77 expect dE=-0.325E+00 dE for cont linesearch -0.719E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6534 next Energy= -504.657733 (dE=-0.623E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499357372987E+03 0.96969E-03 -0.15635E+00 1792 0.296E+00 0.341E-01 DAV: 2 -0.499360214509E+03 -0.28415E-02 -0.31993E-02 2144 0.396E-01 0.158E-01 DAV: 3 -0.499360054588E+03 0.15992E-03 -0.67413E-04 2176 0.701E-02 0.912E-02 DAV: 4 -0.499360040909E+03 0.13679E-04 -0.56839E-04 2080 0.593E-02 0.349E-02 DAV: 5 -0.499360037074E+03 0.38350E-05 -0.11117E-04 2240 0.293E-02 0.169E-02 DAV: 6 -0.499360039857E+03 -0.27836E-05 -0.27785E-05 2016 0.119E-02 238 F= -.50465770E+03 E0= -.50465568E+03 d E =-.620069E-02 curvature: -7.01 expect dE=-0.162E+00 dE for cont linesearch -0.315E-05 trial: gam= 1.16311 g(F)= 0.231E-01 g(S)= 0.000E+00 ort = 0.427E-03 (trialstep = 0.142E+00) search vector abs. value= 0.575E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499360460437E+03 -0.42336E-03 -0.10028E+00 1792 0.235E+00 0.244E-01 DAV: 2 -0.499362266379E+03 -0.18059E-02 -0.20285E-02 2112 0.317E-01 0.132E-01 DAV: 3 -0.499362153076E+03 0.11330E-03 -0.38034E-04 2208 0.548E-02 0.737E-02 DAV: 4 -0.499362133128E+03 0.19949E-04 -0.24293E-04 2080 0.397E-02 0.250E-02 DAV: 5 -0.499362136168E+03 -0.30406E-05 -0.48323E-05 2048 0.196E-02 239 F= -.50466063E+03 E0= -.50465882E+03 d E =-.293211E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002932 1 .order -0.002938 -0.003344 -0.002532 step: 0.5662(harm= 0.5830) dis= 0.01054 next Energy= -504.664584 (dE=-0.689E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499348487525E+03 0.13646E-01 -0.90183E+00 1792 0.706E+00 0.730E-01 DAV: 2 -0.499364877925E+03 -0.16390E-01 -0.18232E-01 2176 0.950E-01 0.392E-01 DAV: 3 -0.499363915882E+03 0.96204E-03 -0.33289E-03 2208 0.162E-01 0.221E-01 DAV: 4 -0.499363734937E+03 0.18094E-03 -0.21067E-03 2080 0.117E-01 0.716E-02 DAV: 5 -0.499363757775E+03 -0.22838E-04 -0.40985E-04 2208 0.577E-02 0.323E-02 DAV: 6 -0.499363761706E+03 -0.39309E-05 -0.64262E-05 2144 0.205E-02 240 F= -.50466475E+03 E0= -.50466303E+03 d E =-.705172E-02 curvature: -7.09 expect dE=-0.132E+00 dE for cont linesearch -0.221E-04 trial: gam= 0.74801 g(F)= 0.186E-01 g(S)= 0.000E+00 ort = 0.134E-02 (trialstep = 0.226E+00) search vector abs. value= 0.342E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499364133581E+03 -0.37581E-03 -0.15187E+00 1792 0.292E+00 0.282E-01 DAV: 2 -0.499366900551E+03 -0.27670E-02 -0.29799E-02 2208 0.387E-01 0.145E-01 DAV: 3 -0.499366770391E+03 0.13016E-03 -0.46195E-04 2176 0.615E-02 0.837E-02 DAV: 4 -0.499366752939E+03 0.17453E-04 -0.31368E-04 2112 0.482E-02 0.262E-02 DAV: 5 -0.499366757605E+03 -0.46669E-05 -0.59664E-05 2112 0.212E-02 241 F= -.50466852E+03 E0= -.50466700E+03 d E =-.376707E-02 trial-energy change: -0.003767 1 .order -0.003738 -0.004431 -0.003045 step: 0.7241(harm= 0.7241) dis= 0.01137 next Energy= -504.671834 (dE=-0.708E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499355942154E+03 0.10811E-01 -0.73174E+00 1792 0.640E+00 0.618E-01 DAV: 2 -0.499369179879E+03 -0.13238E-01 -0.14281E-01 2208 0.846E-01 0.318E-01 DAV: 3 -0.499368497280E+03 0.68260E-03 -0.21927E-03 2176 0.135E-01 0.184E-01 DAV: 4 -0.499368371378E+03 0.12590E-03 -0.15681E-03 2112 0.106E-01 0.529E-02 DAV: 5 -0.499368388232E+03 -0.16855E-04 -0.27062E-04 2144 0.471E-02 0.251E-02 DAV: 6 -0.499368393322E+03 -0.50892E-05 -0.43263E-05 2144 0.156E-02 242 F= -.50467182E+03 E0= -.50467056E+03 d E =-.707437E-02 curvature: -6.33 expect dE=-0.151E+00 dE for cont linesearch -0.172E-05 trial: gam= 1.42602 g(F)= 0.238E-01 g(S)= 0.000E+00 ort =-0.305E-03 (trialstep = 0.155E+00) search vector abs. value= 0.719E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499368420112E+03 -0.31880E-04 -0.14836E+00 1792 0.288E+00 0.271E-01 DAV: 2 -0.499371113525E+03 -0.26934E-02 -0.28517E-02 2112 0.379E-01 0.141E-01 DAV: 3 -0.499370990795E+03 0.12273E-03 -0.39863E-04 2240 0.567E-02 0.819E-02 DAV: 4 -0.499370975770E+03 0.15025E-04 -0.32477E-04 2048 0.480E-02 0.220E-02 DAV: 5 -0.499370980554E+03 -0.47848E-05 -0.55667E-05 2144 0.216E-02 243 F= -.50467517E+03 E0= -.50467406E+03 d E =-.334802E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003348 1 .order -0.003337 -0.003631 -0.003042 step: 0.6208(harm= 0.9562) dis= 0.01323 next Energy= -504.683012 (dE=-0.112E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499352229206E+03 0.18747E-01 -0.13318E+01 1792 0.863E+00 0.807E-01 DAV: 2 -0.499376209051E+03 -0.23980E-01 -0.25439E-01 2176 0.113E+00 0.424E-01 DAV: 3 -0.499375014911E+03 0.11941E-02 -0.35383E-03 2144 0.170E-01 0.246E-01 DAV: 4 -0.499374796623E+03 0.21829E-03 -0.29668E-03 2080 0.145E-01 0.654E-02 DAV: 5 -0.499374826082E+03 -0.29459E-04 -0.50899E-04 2176 0.660E-02 0.353E-02 DAV: 6 -0.499374838567E+03 -0.12486E-04 -0.69485E-05 2112 0.192E-02 0.223E-02 DAV: 7 -0.499374840592E+03 -0.20247E-05 -0.92339E-06 1504 0.104E-02 244 F= -.50468125E+03 E0= -.50468059E+03 d E =-.942849E-02 curvature: -12.12 expect dE=-0.325E+00 dE for cont linesearch -0.681E-03 ZBRENT: extrapolating opt : 0.8442 next Energy= -504.681963 (dE=-0.101E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499369306012E+03 0.55326E-02 -0.30654E+00 1856 0.414E+00 0.386E-01 DAV: 2 -0.499374812571E+03 -0.55066E-02 -0.58783E-02 2112 0.544E-01 0.204E-01 DAV: 3 -0.499374525993E+03 0.28658E-03 -0.82206E-04 2240 0.823E-02 0.119E-01 DAV: 4 -0.499374474055E+03 0.51938E-04 -0.71059E-04 2080 0.713E-02 0.319E-02 DAV: 5 -0.499374482144E+03 -0.80886E-05 -0.12332E-04 2112 0.323E-02 0.173E-02 DAV: 6 -0.499374486158E+03 -0.40140E-05 -0.15790E-05 1888 0.940E-03 245 F= -.50468192E+03 E0= -.50468145E+03 d E =-.100959E-01 curvature: -12.64 expect dE=-0.553E+00 dE for cont linesearch -0.114E-04 trial: gam= 1.62623 g(F)= 0.437E-01 g(S)= 0.000E+00 ort =-0.806E-03 (trialstep = 0.108E+00) search vector abs. value= 0.194E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499374451830E+03 0.30313E-04 -0.19346E+00 1856 0.329E+00 0.328E-01 DAV: 2 -0.499377962670E+03 -0.35108E-02 -0.37728E-02 2112 0.437E-01 0.165E-01 DAV: 3 -0.499377780140E+03 0.18253E-03 -0.54772E-04 2176 0.676E-02 0.937E-02 DAV: 4 -0.499377755050E+03 0.25090E-04 -0.41854E-04 2080 0.546E-02 0.257E-02 DAV: 5 -0.499377761305E+03 -0.62544E-05 -0.72731E-05 2112 0.248E-02 246 F= -.50468607E+03 E0= -.50468572E+03 d E =-.414909E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004149 1 .order -0.004134 -0.004601 -0.003668 step: 0.4338(harm= 0.5348) dis= 0.01478 next Energy= -504.693264 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499352112435E+03 0.25643E-01 -0.17353E+01 1792 0.987E+00 0.974E-01 DAV: 2 -0.499383436094E+03 -0.31324E-01 -0.33646E-01 2144 0.130E+00 0.495E-01 DAV: 3 -0.499381760003E+03 0.16761E-02 -0.48467E-03 2176 0.203E-01 0.281E-01 DAV: 4 -0.499381478199E+03 0.28180E-03 -0.37681E-03 2080 0.164E-01 0.768E-02 DAV: 5 -0.499381521356E+03 -0.43158E-04 -0.66382E-04 2112 0.749E-02 0.392E-02 DAV: 6 -0.499381540459E+03 -0.19103E-04 -0.87640E-05 2144 0.219E-02 0.242E-02 DAV: 7 -0.499381550378E+03 -0.99192E-05 -0.15145E-05 1696 0.130E-02 247 F= -.50469235E+03 E0= -.50469226E+03 d E =-.104254E-01 curvature: -11.56 expect dE=-0.262E+00 dE for cont linesearch -0.146E-03 ZBRENT: extrapolating opt : 0.4895 next Energy= -504.692484 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499380404067E+03 0.11364E-02 -0.50861E-01 1792 0.169E+00 0.168E-01 DAV: 2 -0.499381324079E+03 -0.92001E-03 -0.99711E-03 2080 0.225E-01 0.853E-02 DAV: 3 -0.499381274193E+03 0.49886E-04 -0.14733E-04 2208 0.356E-02 0.487E-02 DAV: 4 -0.499381270360E+03 0.38326E-05 -0.11642E-04 2080 0.292E-02 0.138E-02 DAV: 5 -0.499381274580E+03 -0.42192E-05 -0.20054E-05 1888 0.135E-02 248 F= -.50469247E+03 E0= -.50469241E+03 d E =-.105525E-01 curvature: -10.95 expect dE=-0.292E+00 dE for cont linesearch -0.512E-05 trial: gam= 0.43180 g(F)= 0.267E-01 g(S)= 0.000E+00 ort =-0.953E-03 (trialstep = 0.185E+00) search vector abs. value= 0.388E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499382930035E+03 -0.16597E-02 -0.10944E+00 1792 0.248E+00 0.324E-01 DAV: 2 -0.499384920156E+03 -0.19901E-02 -0.22990E-02 2112 0.341E-01 0.142E-01 DAV: 3 -0.499384798626E+03 0.12153E-03 -0.46839E-04 2176 0.606E-02 0.785E-02 DAV: 4 -0.499384785456E+03 0.13170E-04 -0.36528E-04 2048 0.506E-02 0.261E-02 DAV: 5 -0.499384784535E+03 0.92103E-06 -0.72814E-05 2240 0.228E-02 249 F= -.50469652E+03 E0= -.50469648E+03 d E =-.404560E-02 trial-energy change: -0.004046 1 .order -0.004038 -0.004849 -0.003227 step: 0.5522(harm= 0.5522) dis= 0.00985 next Energy= -504.699723 (dE=-0.725E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499379690435E+03 0.50950E-02 -0.43285E+00 1792 0.493E+00 0.648E-01 DAV: 2 -0.499387542881E+03 -0.78524E-02 -0.90754E-02 2144 0.677E-01 0.284E-01 DAV: 3 -0.499387048048E+03 0.49483E-03 -0.18468E-03 2176 0.121E-01 0.156E-01 DAV: 4 -0.499386977284E+03 0.70764E-04 -0.14256E-03 2144 0.100E-01 0.521E-02 DAV: 5 -0.499386968760E+03 0.85235E-05 -0.28902E-04 2240 0.454E-02 0.259E-02 DAV: 6 -0.499386972531E+03 -0.37710E-05 -0.42039E-05 2048 0.156E-02 250 F= -.50469975E+03 E0= -.50469973E+03 d E =-.727494E-02 curvature: -4.08 expect dE=-0.127E+00 dE for cont linesearch -0.962E-07 trial: gam= 1.15724 g(F)= 0.312E-01 g(S)= 0.000E+00 ort = 0.957E-04 (trialstep = 0.182E+00) search vector abs. value= 0.551E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499389294683E+03 -0.23259E-02 -0.13722E+00 1792 0.279E+00 0.335E-01 DAV: 2 -0.499391821835E+03 -0.25272E-02 -0.29846E-02 2240 0.389E-01 0.165E-01 DAV: 3 -0.499391657353E+03 0.16448E-03 -0.67913E-04 2304 0.700E-02 0.939E-02 DAV: 4 -0.499391634546E+03 0.22807E-04 -0.40292E-04 2112 0.519E-02 0.317E-02 DAV: 5 -0.499391637823E+03 -0.32769E-05 -0.67530E-05 2240 0.254E-02 251 F= -.50470476E+03 E0= -.50470476E+03 d E =-.501248E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005012 1 .order -0.005002 -0.005683 -0.004320 step: 0.7272(harm= 0.7581) dis= 0.01306 next Energy= -504.711598 (dE=-0.119E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499376486730E+03 0.15148E-01 -0.12303E+01 1792 0.835E+00 0.999E-01 DAV: 2 -0.499398893223E+03 -0.22406E-01 -0.26599E-01 2272 0.116E+00 0.497E-01 DAV: 3 -0.499397370526E+03 0.15227E-02 -0.60761E-03 2272 0.209E-01 0.282E-01 DAV: 4 -0.499397106181E+03 0.26434E-03 -0.36584E-03 2112 0.155E-01 0.951E-02 DAV: 5 -0.499397116348E+03 -0.10166E-04 -0.59293E-04 2272 0.750E-02 0.383E-02 DAV: 6 -0.499397130727E+03 -0.14379E-04 -0.11104E-04 2048 0.263E-02 0.280E-02 DAV: 7 -0.499397133145E+03 -0.24178E-05 -0.81551E-06 1440 0.115E-02 252 F= -.50471130E+03 E0= -.50471130E+03 d E =-.115505E-01 curvature: -6.66 expect dE=-0.201E+00 dE for cont linesearch -0.331E-06 trial: gam= 1.03537 g(F)= 0.302E-01 g(S)= 0.000E+00 ort = 0.166E-03 (trialstep = 0.258E+00) search vector abs. value= 0.621E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499397366030E+03 -0.23530E-03 -0.31453E+00 1792 0.423E+00 0.526E-01 DAV: 2 -0.499403151168E+03 -0.57851E-02 -0.66188E-02 2144 0.581E-01 0.235E-01 DAV: 3 -0.499402737605E+03 0.41356E-03 -0.13298E-03 2272 0.105E-01 0.138E-01 DAV: 4 -0.499402690716E+03 0.46889E-04 -0.12737E-03 2112 0.929E-02 0.485E-02 DAV: 5 -0.499402676771E+03 0.13945E-04 -0.26957E-04 2240 0.462E-02 0.215E-02 DAV: 6 -0.499402682472E+03 -0.57015E-05 -0.44994E-05 2144 0.160E-02 253 F= -.50471703E+03 E0= -.50471703E+03 d E =-.572969E-02 trial-energy change: -0.005730 1 .order -0.005667 -0.007838 -0.003496 step: 0.4389(harm= 0.4657) dis= 0.00847 next Energy= -504.718275 (dE=-0.698E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499401314328E+03 0.13624E-02 -0.15443E+00 1856 0.296E+00 0.372E-01 DAV: 2 -0.499404163800E+03 -0.28495E-02 -0.32439E-02 2112 0.406E-01 0.164E-01 DAV: 3 -0.499403967610E+03 0.19619E-03 -0.64913E-04 2240 0.742E-02 0.962E-02 DAV: 4 -0.499403947357E+03 0.20253E-04 -0.63329E-04 2112 0.659E-02 0.348E-02 DAV: 5 -0.499403939759E+03 0.75979E-05 -0.13764E-04 2272 0.327E-02 0.155E-02 DAV: 6 -0.499403942567E+03 -0.28076E-05 -0.23183E-05 2016 0.117E-02 254 F= -.50471841E+03 E0= -.50471841E+03 d E =-.711626E-02 curvature: -4.68 expect dE=-0.729E-01 dE for cont linesearch -0.152E-04 trial: gam= 0.41961 g(F)= 0.156E-01 g(S)= 0.000E+00 ort = 0.142E-02 (trialstep = 0.294E+00) search vector abs. value= 0.126E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499406176201E+03 -0.22364E-02 -0.89293E-01 1856 0.222E+00 0.298E-01 DAV: 2 -0.499407835935E+03 -0.16597E-02 -0.18330E-02 2144 0.305E-01 0.129E-01 DAV: 3 -0.499407723389E+03 0.11255E-03 -0.32241E-04 2176 0.517E-02 0.705E-02 DAV: 4 -0.499407713171E+03 0.10218E-04 -0.22006E-04 2176 0.398E-02 0.186E-02 DAV: 5 -0.499407715764E+03 -0.25929E-05 -0.35916E-05 2144 0.171E-02 255 F= -.50472223E+03 E0= -.50472223E+03 d E =-.381729E-02 trial-energy change: -0.003817 1 .order -0.003803 -0.004756 -0.002850 step: 0.7342(harm= 0.7342) dis= 0.00711 next Energy= -504.724349 (dE=-0.593E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499406341711E+03 0.13715E-02 -0.19945E+00 1856 0.333E+00 0.450E-01 DAV: 2 -0.499410051444E+03 -0.37097E-02 -0.40932E-02 2144 0.456E-01 0.195E-01 DAV: 3 -0.499409792804E+03 0.25864E-03 -0.71139E-04 2208 0.773E-02 0.106E-01 DAV: 4 -0.499409764533E+03 0.28271E-04 -0.49374E-04 2176 0.592E-02 0.278E-02 DAV: 5 -0.499409768378E+03 -0.38454E-05 -0.81430E-05 2144 0.258E-02 256 F= -.50472435E+03 E0= -.50472435E+03 d E =-.593606E-02 curvature: -2.87 expect dE=-0.740E-01 dE for cont linesearch -0.205E-06 trial: gam= 1.71025 g(F)= 0.258E-01 g(S)= 0.000E+00 ort =-0.950E-04 (trialstep = 0.122E+00) search vector abs. value= 0.395E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499411654623E+03 -0.18901E-02 -0.47483E-01 1856 0.162E+00 0.181E-01 DAV: 2 -0.499412501905E+03 -0.84728E-03 -0.92554E-03 2080 0.217E-01 0.824E-02 DAV: 3 -0.499412457862E+03 0.44043E-04 -0.15086E-04 2272 0.346E-02 0.467E-02 DAV: 4 -0.499412452801E+03 0.50615E-05 -0.11359E-04 2048 0.292E-02 0.125E-02 DAV: 5 -0.499412454300E+03 -0.14992E-05 -0.17792E-05 1824 0.123E-02 257 F= -.50472720E+03 E0= -.50472720E+03 d E =-.284721E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002847 1 .order -0.002837 -0.003136 -0.002539 step: 0.4889(harm= 0.6415) dis= 0.00869 next Energy= -504.732581 (dE=-0.823E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499410049440E+03 0.24034E-02 -0.42673E+00 1792 0.486E+00 0.538E-01 DAV: 2 -0.499417519680E+03 -0.74702E-02 -0.82159E-02 2144 0.649E-01 0.250E-01 DAV: 3 -0.499417084906E+03 0.43477E-03 -0.13748E-03 2208 0.104E-01 0.142E-01 DAV: 4 -0.499417000488E+03 0.84418E-04 -0.10290E-03 2080 0.874E-02 0.375E-02 DAV: 5 -0.499417008185E+03 -0.76966E-05 -0.17152E-04 2272 0.368E-02 0.229E-02 DAV: 6 -0.499417009483E+03 -0.12988E-05 -0.31795E-05 2176 0.129E-02 258 F= -.50473224E+03 E0= -.50473224E+03 d E =-.788579E-02 curvature: -4.51 expect dE=-0.635E-01 dE for cont linesearch -0.494E-03 ZBRENT: extrapolating opt : 0.6589 next Energy= -504.732796 (dE=-0.845E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499415842473E+03 0.11657E-02 -0.91656E-01 1792 0.225E+00 0.252E-01 DAV: 2 -0.499417458857E+03 -0.16164E-02 -0.17757E-02 2144 0.301E-01 0.116E-01 DAV: 3 -0.499417367631E+03 0.91226E-04 -0.29892E-04 2240 0.484E-02 0.656E-02 DAV: 4 -0.499417351838E+03 0.15793E-04 -0.22154E-04 2176 0.409E-02 0.175E-02 DAV: 5 -0.499417354796E+03 -0.29579E-05 -0.37255E-05 2176 0.172E-02 259 F= -.50473280E+03 E0= -.50473280E+03 d E =-.845255E-02 curvature: -5.10 expect dE=-0.107E+00 dE for cont linesearch -0.305E-07 trial: gam= 0.72063 g(F)= 0.209E-01 g(S)= 0.000E+00 ort = 0.486E-04 (trialstep = 0.230E+00) search vector abs. value= 0.226E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499419391129E+03 -0.20393E-02 -0.88448E-01 1792 0.221E+00 0.278E-01 DAV: 2 -0.499421008885E+03 -0.16178E-02 -0.17888E-02 2144 0.301E-01 0.125E-01 DAV: 3 -0.499420910095E+03 0.98790E-04 -0.33932E-04 2176 0.514E-02 0.666E-02 DAV: 4 -0.499420900357E+03 0.97383E-05 -0.19369E-04 2144 0.379E-02 0.202E-02 DAV: 5 -0.499420903285E+03 -0.29283E-05 -0.35101E-05 2208 0.171E-02 260 F= -.50473660E+03 E0= -.50473660E+03 d E =-.379334E-02 trial-energy change: -0.003793 1 .order -0.003786 -0.004807 -0.002765 step: 0.5405(harm= 0.5405) dis= 0.00707 next Energy= -504.738463 (dE=-0.566E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499419693951E+03 0.12064E-02 -0.16207E+00 1792 0.299E+00 0.375E-01 DAV: 2 -0.499422628980E+03 -0.29350E-02 -0.32665E-02 2112 0.408E-01 0.170E-01 DAV: 3 -0.499422436733E+03 0.19225E-03 -0.62289E-04 2176 0.696E-02 0.903E-02 DAV: 4 -0.499422402923E+03 0.33810E-04 -0.35028E-04 2112 0.517E-02 0.271E-02 DAV: 5 -0.499422404969E+03 -0.20462E-05 -0.66633E-05 2272 0.237E-02 261 F= -.50473842E+03 E0= -.50473842E+03 d E =-.561557E-02 curvature: -2.92 expect dE=-0.467E-01 dE for cont linesearch -0.536E-06 trial: gam= 0.76487 g(F)= 0.160E-01 g(S)= 0.000E+00 ort =-0.204E-03 (trialstep = 0.292E+00) search vector abs. value= 0.148E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499423754274E+03 -0.13514E-02 -0.97751E-01 1792 0.231E+00 0.381E-01 DAV: 2 -0.499425539103E+03 -0.17848E-02 -0.20755E-02 2240 0.320E-01 0.165E-01 DAV: 3 -0.499425377985E+03 0.16112E-03 -0.46406E-04 2368 0.564E-02 0.880E-02 DAV: 4 -0.499425359321E+03 0.18664E-04 -0.33077E-04 2176 0.457E-02 0.241E-02 DAV: 5 -0.499425360317E+03 -0.99639E-06 -0.52263E-05 2144 0.199E-02 262 F= -.50474180E+03 E0= -.50474180E+03 d E =-.338192E-02 trial-energy change: -0.003382 1 .order -0.003387 -0.004624 -0.002151 step: 0.5454(harm= 0.5454) dis= 0.00612 next Energy= -504.742741 (dE=-0.432E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499424710013E+03 0.64931E-03 -0.73815E-01 1792 0.201E+00 0.336E-01 DAV: 2 -0.499426066138E+03 -0.13561E-02 -0.15731E-02 2272 0.279E-01 0.143E-01 DAV: 3 -0.499425943708E+03 0.12243E-03 -0.35302E-04 2304 0.494E-02 0.756E-02 DAV: 4 -0.499425930615E+03 0.13093E-04 -0.24686E-04 2176 0.392E-02 0.207E-02 DAV: 5 -0.499425931092E+03 -0.47657E-06 -0.38300E-05 2144 0.171E-02 263 F= -.50474273E+03 E0= -.50474273E+03 d E =-.431398E-02 curvature: -2.54 expect dE=-0.389E-01 dE for cont linesearch -0.572E-10 trial: gam= 0.90995 g(F)= 0.153E-01 g(S)= 0.000E+00 ort = 0.182E-05 (trialstep = 0.342E+00) search vector abs. value= 0.138E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499427424423E+03 -0.14938E-02 -0.11841E+00 1792 0.252E+00 0.289E-01 DAV: 2 -0.499429369994E+03 -0.19456E-02 -0.24665E-02 2272 0.352E-01 0.172E-01 DAV: 3 -0.499429197363E+03 0.17263E-03 -0.68276E-04 2336 0.662E-02 0.928E-02 DAV: 4 -0.499429165102E+03 0.32262E-04 -0.32087E-04 2112 0.438E-02 0.335E-02 DAV: 5 -0.499429169688E+03 -0.45861E-05 -0.48125E-05 2272 0.208E-02 264 F= -.50474653E+03 E0= -.50474653E+03 d E =-.379591E-02 trial-energy change: -0.003796 1 .order -0.003774 -0.005241 -0.002307 step: 0.6117(harm= 0.6117) dis= 0.00690 next Energy= -504.747413 (dE=-0.468E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499428601924E+03 0.56318E-03 -0.73162E-01 1792 0.199E+00 0.227E-01 DAV: 2 -0.499429812823E+03 -0.12109E-02 -0.15263E-02 2240 0.276E-01 0.134E-01 DAV: 3 -0.499429706784E+03 0.10604E-03 -0.41480E-04 2336 0.518E-02 0.731E-02 DAV: 4 -0.499429688606E+03 0.18178E-04 -0.19993E-04 2112 0.345E-02 0.263E-02 DAV: 5 -0.499429692057E+03 -0.34509E-05 -0.29463E-05 2144 0.164E-02 265 F= -.50474748E+03 E0= -.50474748E+03 d E =-.474441E-02 curvature: -2.75 expect dE=-0.324E-01 dE for cont linesearch -0.159E-06 trial: gam= 0.75899 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.892E-04 (trialstep = 0.396E+00) search vector abs. value= 0.913E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499430291472E+03 -0.60287E-03 -0.11712E+00 1792 0.258E+00 0.448E-01 DAV: 2 -0.499432471548E+03 -0.21801E-02 -0.25681E-02 2272 0.363E-01 0.155E-01 DAV: 3 -0.499432253427E+03 0.21812E-03 -0.63942E-04 2304 0.699E-02 0.813E-02 DAV: 4 -0.499432221748E+03 0.31679E-04 -0.37537E-04 2176 0.484E-02 0.233E-02 DAV: 5 -0.499432219559E+03 0.21893E-05 -0.59879E-05 2176 0.215E-02 266 F= -.50475014E+03 E0= -.50475014E+03 d E =-.265797E-02 trial-energy change: -0.002658 1 .order -0.002678 -0.004698 -0.000658 step: 0.4609(harm= 0.4609) dis= 0.00391 next Energy= -504.750209 (dE=-0.273E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499432190141E+03 0.31607E-04 -0.30952E-02 2048 0.420E-01 0.767E-02 DAV: 2 -0.499432250450E+03 -0.60308E-04 -0.68758E-04 2208 0.591E-02 0.257E-02 DAV: 3 -0.499432245200E+03 0.52495E-05 -0.15474E-05 1792 0.117E-02 267 F= -.50475018E+03 E0= -.50475018E+03 d E =-.270381E-02 curvature: -1.77 expect dE=-0.963E-02 dE for cont linesearch -0.303E-07 trial: gam= 0.48242 g(F)= 0.543E-02 g(S)= 0.000E+00 ort =-0.394E-04 (trialstep = 0.409E+00) search vector abs. value= 0.266E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499433345963E+03 -0.10955E-02 -0.39203E-01 1792 0.147E+00 0.228E-01 DAV: 2 -0.499434076376E+03 -0.73041E-03 -0.82043E-03 2144 0.206E-01 0.111E-01 DAV: 3 -0.499434017055E+03 0.59321E-04 -0.16436E-04 2176 0.375E-02 0.555E-02 DAV: 4 -0.499434015342E+03 0.17128E-05 -0.10787E-04 2144 0.271E-02 0.139E-02 DAV: 5 -0.499434017176E+03 -0.18344E-05 -0.15347E-05 1760 0.115E-02 268 F= -.50475169E+03 E0= -.50475169E+03 d E =-.150763E-02 trial-energy change: -0.001508 1 .order -0.001490 -0.002214 -0.000766 step: 0.6259(harm= 0.6259) dis= 0.00325 next Energy= -504.751874 (dE=-0.169E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499434182298E+03 -0.16696E-03 -0.11037E-01 1792 0.782E-01 0.121E-01 DAV: 2 -0.499434395047E+03 -0.21275E-03 -0.23534E-03 2176 0.110E-01 0.591E-02 DAV: 3 -0.499434379203E+03 0.15844E-04 -0.45239E-05 2176 0.200E-02 0.295E-02 DAV: 4 -0.499434379765E+03 -0.56187E-06 -0.29435E-05 1920 0.142E-02 269 F= -.50475191E+03 E0= -.50475191E+03 d E =-.172836E-02 curvature: -1.54 expect dE=-0.109E-01 dE for cont linesearch -0.546E-06 trial: gam= 1.26511 g(F)= 0.705E-02 g(S)= 0.000E+00 ort =-0.972E-04 (trialstep = 0.244E+00) search vector abs. value= 0.494E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499435650432E+03 -0.12712E-02 -0.24362E-01 1792 0.116E+00 0.129E-01 DAV: 2 -0.499436055980E+03 -0.40555E-03 -0.47351E-03 2176 0.156E-01 0.624E-02 DAV: 3 -0.499436028597E+03 0.27383E-04 -0.86482E-05 2176 0.267E-02 0.382E-02 DAV: 4 -0.499436025248E+03 0.33497E-05 -0.84887E-05 2048 0.255E-02 270 F= -.50475338E+03 E0= -.50475338E+03 d E =-.147047E-02 trial-energy change: -0.001470 1 .order -0.001397 -0.001689 -0.001104 step: 0.4384(harm= 0.7036) dis= 0.00290 next Energy= -504.753858 (dE=-0.195E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499436716875E+03 -0.68828E-03 -0.15562E-01 1792 0.927E-01 0.106E-01 DAV: 2 -0.499436977225E+03 -0.26035E-03 -0.30862E-03 2176 0.126E-01 0.510E-02 DAV: 3 -0.499436959790E+03 0.17435E-04 -0.58407E-05 2176 0.224E-02 0.311E-02 DAV: 4 -0.499436957984E+03 0.18066E-05 -0.58773E-05 2048 0.217E-02 271 F= -.50475417E+03 E0= -.50475417E+03 d E =-.225959E-02 curvature: -1.67 expect dE=-0.510E-02 dE for cont linesearch -0.279E-03 ZBRENT: increasing intervall opt : 0.8275 next Energy= -504.754640 (dE=-0.273E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499436865589E+03 0.94201E-04 -0.62038E-01 1792 0.185E+00 0.208E-01 DAV: 2 -0.499437899487E+03 -0.10339E-02 -0.12133E-02 2144 0.250E-01 0.100E-01 DAV: 3 -0.499437827029E+03 0.72458E-04 -0.22357E-04 2208 0.433E-02 0.615E-02 DAV: 4 -0.499437813494E+03 0.13535E-04 -0.22147E-04 2144 0.417E-02 0.186E-02 DAV: 5 -0.499437811500E+03 0.19937E-05 -0.40996E-05 2176 0.192E-02 272 F= -.50475472E+03 E0= -.50475472E+03 d E =-.281533E-02 curvature: -2.83 expect dE=-0.182E-01 dE for cont linesearch -0.418E-05 trial: gam= 0.98578 g(F)= 0.644E-02 g(S)= 0.000E+00 ort =-0.270E-03 (trialstep = 0.330E+00) search vector abs. value= 0.539E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499438342299E+03 -0.52881E-03 -0.52276E-01 1792 0.171E+00 0.271E-01 DAV: 2 -0.499439347547E+03 -0.10052E-02 -0.11377E-02 2112 0.241E-01 0.111E-01 DAV: 3 -0.499439270631E+03 0.76916E-04 -0.22998E-04 2176 0.461E-02 0.559E-02 DAV: 4 -0.499439264326E+03 0.63054E-05 -0.14393E-04 2112 0.302E-02 0.187E-02 DAV: 5 -0.499439264835E+03 -0.50924E-06 -0.19197E-05 1696 0.145E-02 273 F= -.50475592E+03 E0= -.50475592E+03 d E =-.119752E-02 trial-energy change: -0.001198 1 .order -0.001203 -0.002040 -0.000365 step: 0.4025(harm= 0.4025) dis= 0.00305 next Energy= -504.755967 (dE=-0.124E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499439319096E+03 -0.54771E-04 -0.24878E-02 1920 0.373E-01 0.603E-02 DAV: 2 -0.499439368536E+03 -0.49440E-04 -0.54441E-04 2048 0.525E-02 0.243E-02 DAV: 3 -0.499439365638E+03 0.28981E-05 -0.92706E-06 1472 0.989E-03 274 F= -.50475597E+03 E0= -.50475597E+03 d E =-.124063E-02 curvature: -1.76 expect dE=-0.481E-02 dE for cont linesearch -0.159E-06 trial: gam= 0.34049 g(F)= 0.274E-02 g(S)= 0.000E+00 ort = 0.698E-04 (trialstep = 0.345E+00) search vector abs. value= 0.904E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499440027757E+03 -0.65922E-03 -0.11781E-01 1792 0.814E-01 0.136E-01 DAV: 2 -0.499440250793E+03 -0.22304E-03 -0.25690E-03 2240 0.115E-01 0.571E-02 DAV: 3 -0.499440228669E+03 0.22123E-04 -0.48425E-05 2176 0.202E-02 0.317E-02 DAV: 4 -0.499440226012E+03 0.26575E-05 -0.41688E-05 2272 0.163E-02 275 F= -.50475671E+03 E0= -.50475671E+03 d E =-.741934E-03 trial-energy change: -0.000742 1 .order -0.000719 -0.000952 -0.000486 step: 0.7047(harm= 0.7047) dis= 0.00216 next Energy= -504.756938 (dE=-0.973E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499440452026E+03 -0.22336E-03 -0.12941E-01 1792 0.853E-01 0.145E-01 DAV: 2 -0.499440704063E+03 -0.25204E-03 -0.28795E-03 2272 0.121E-01 0.599E-02 DAV: 3 -0.499440677987E+03 0.26076E-04 -0.56644E-05 2176 0.223E-02 0.318E-02 DAV: 4 -0.499440674983E+03 0.30046E-05 -0.43982E-05 2304 0.166E-02 276 F= -.50475703E+03 E0= -.50475703E+03 d E =-.106503E-02 curvature: -1.15 expect dE=-0.499E-02 dE for cont linesearch -0.260E-05 trial: gam= 1.52734 g(F)= 0.433E-02 g(S)= 0.000E+00 ort = 0.143E-03 (trialstep = 0.146E+00) search vector abs. value= 0.259E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499441354600E+03 -0.67661E-03 -0.48775E-02 1792 0.522E-01 0.619E-02 DAV: 2 -0.499441440377E+03 -0.85777E-04 -0.10064E-03 2080 0.722E-02 0.317E-02 DAV: 3 -0.499441435039E+03 0.53381E-05 -0.18665E-05 1920 0.129E-02 277 F= -.50475765E+03 E0= -.50475765E+03 d E =-.622612E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000623 1 .order -0.000612 -0.000663 -0.000561 step: 0.5829(harm= 0.9456) dis= 0.00334 next Energy= -504.759181 (dE=-0.215E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499442259419E+03 -0.81904E-03 -0.43510E-01 1792 0.156E+00 0.186E-01 DAV: 2 -0.499442980785E+03 -0.72137E-03 -0.86651E-03 2112 0.213E-01 0.990E-02 DAV: 3 -0.499442929834E+03 0.50951E-04 -0.17655E-04 2208 0.377E-02 0.564E-02 DAV: 4 -0.499442914831E+03 0.15004E-04 -0.11357E-04 2112 0.286E-02 0.199E-02 DAV: 5 -0.499442915017E+03 -0.18680E-06 -0.20673E-05 1888 0.143E-02 278 F= -.50475871E+03 E0= -.50475871E+03 d E =-.168382E-02 curvature: -2.13 expect dE=-0.508E-02 dE for cont linesearch -0.886E-04 ZBRENT: extrapolating opt : 0.7439 next Energy= -504.758798 (dE=-0.177E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499443065661E+03 -0.15083E-03 -0.59267E-02 1792 0.575E-01 0.686E-02 DAV: 2 -0.499443169620E+03 -0.10396E-03 -0.12089E-03 2048 0.789E-02 0.353E-02 DAV: 3 -0.499443163084E+03 0.65362E-05 -0.20858E-05 2016 0.137E-02 279 F= -.50475881E+03 E0= -.50475881E+03 d E =-.177525E-02 curvature: -2.01 expect dE=-0.800E-02 dE for cont linesearch -0.658E-06 trial: gam= 1.12499 g(F)= 0.398E-02 g(S)= 0.000E+00 ort = 0.920E-04 (trialstep = 0.186E+00) search vector abs. value= 0.369E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499443913416E+03 -0.74380E-03 -0.12281E-01 1792 0.825E-01 0.122E-01 DAV: 2 -0.499444124500E+03 -0.21108E-03 -0.23861E-03 2080 0.111E-01 0.489E-02 DAV: 3 -0.499444107813E+03 0.16687E-04 -0.45240E-05 2304 0.196E-02 0.281E-02 DAV: 4 -0.499444104618E+03 0.31952E-05 -0.39975E-05 2016 0.176E-02 280 F= -.50475943E+03 E0= -.50475943E+03 d E =-.623746E-03 trial-energy change: -0.000624 1 .order -0.000605 -0.000759 -0.000450 step: 0.4566(harm= 0.4566) dis= 0.00330 next Energy= -504.759738 (dE=-0.932E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499444583335E+03 -0.47552E-03 -0.26329E-01 1792 0.121E+00 0.177E-01 DAV: 2 -0.499445056280E+03 -0.47295E-03 -0.52820E-03 2112 0.164E-01 0.688E-02 DAV: 3 -0.499445018106E+03 0.38174E-04 -0.87866E-05 2176 0.283E-02 0.395E-02 DAV: 4 -0.499445008900E+03 0.92065E-05 -0.84006E-05 2240 0.255E-02 281 F= -.50475987E+03 E0= -.50475987E+03 d E =-.105981E-02 curvature: -2.06 expect dE=-0.578E-02 dE for cont linesearch -0.349E-05 trial: gam= 0.51818 g(F)= 0.280E-02 g(S)= 0.000E+00 ort = 0.250E-03 (trialstep = 0.240E+00) search vector abs. value= 0.130E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499445830520E+03 -0.81241E-03 -0.70493E-02 1856 0.634E-01 0.112E-01 DAV: 2 -0.499445970646E+03 -0.14013E-03 -0.15948E-03 2240 0.910E-02 0.405E-02 DAV: 3 -0.499445958414E+03 0.12232E-04 -0.31843E-05 2016 0.171E-02 0.205E-02 DAV: 4 -0.499445957405E+03 0.10086E-05 -0.21681E-05 1888 0.119E-02 282 F= -.50476049E+03 E0= -.50476049E+03 d E =-.622827E-03 trial-energy change: -0.000623 1 .order -0.000594 -0.000704 -0.000483 step: 0.7664(harm= 0.7664) dis= 0.00316 next Energy= -504.760989 (dE=-0.112E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499446627867E+03 -0.66945E-03 -0.33773E-01 1792 0.139E+00 0.252E-01 DAV: 2 -0.499447288258E+03 -0.66039E-03 -0.75669E-03 2240 0.198E-01 0.906E-02 DAV: 3 -0.499447222387E+03 0.65871E-04 -0.16154E-04 2144 0.377E-02 0.444E-02 DAV: 4 -0.499447215307E+03 0.70802E-05 -0.10747E-04 2240 0.256E-02 0.148E-02 DAV: 5 -0.499447215109E+03 0.19830E-06 -0.16735E-05 1952 0.125E-02 283 F= -.50476103E+03 E0= -.50476103E+03 d E =-.115973E-02 curvature: -1.70 expect dE=-0.769E-02 dE for cont linesearch -0.334E-06 trial: gam= 1.81882 g(F)= 0.453E-02 g(S)= 0.000E+00 ort =-0.506E-04 (trialstep = 0.948E-01) search vector abs. value= 0.473E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499447776673E+03 -0.56137E-03 -0.33213E-02 1792 0.434E-01 0.463E-02 DAV: 2 -0.499447833804E+03 -0.57132E-04 -0.66764E-04 2272 0.589E-02 0.241E-02 DAV: 3 -0.499447830366E+03 0.34380E-05 -0.11291E-05 1664 0.991E-03 284 F= -.50476142E+03 E0= -.50476142E+03 d E =-.392695E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000393 1 .order -0.000395 -0.000421 -0.000370 step: 0.3791(harm= 0.7766) dis= 0.00329 next Energy= -504.762750 (dE=-0.172E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499448880691E+03 -0.10469E-02 -0.29716E-01 1792 0.130E+00 0.138E-01 DAV: 2 -0.499449355367E+03 -0.47468E-03 -0.58714E-03 2176 0.177E-01 0.744E-02 DAV: 3 -0.499449320446E+03 0.34921E-04 -0.12603E-04 2336 0.304E-02 0.440E-02 DAV: 4 -0.499449312770E+03 0.76765E-05 -0.97308E-05 2080 0.251E-02 285 F= -.50476223E+03 E0= -.50476223E+03 d E =-.120276E-02 curvature: -2.73 expect dE=-0.739E-02 dE for cont linesearch -0.141E-03 ZBRENT: increasing intervall opt : 0.9477 next Energy= -504.761786 (dE=-0.761E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499448861896E+03 0.45855E-03 -0.11964E+00 1792 0.261E+00 0.275E-01 DAV: 2 -0.499450850558E+03 -0.19887E-02 -0.24155E-02 2304 0.357E-01 0.149E-01 DAV: 3 -0.499450699447E+03 0.15111E-03 -0.50405E-04 2368 0.616E-02 0.879E-02 DAV: 4 -0.499450663164E+03 0.36283E-04 -0.40304E-04 2112 0.510E-02 0.295E-02 DAV: 5 -0.499450663669E+03 -0.50440E-06 -0.59236E-05 2304 0.242E-02 286 F= -.50476221E+03 E0= -.50476221E+03 d E =-.118801E-02 curvature: 8.57 expect dE= 0.685E-01 dE for cont linesearch 0.676E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6334 next Energy= -504.762426 (dE=-0.140E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499449651640E+03 0.10115E-02 -0.36536E-01 1792 0.144E+00 0.148E-01 DAV: 2 -0.499450241566E+03 -0.58993E-03 -0.72214E-03 2240 0.196E-01 0.830E-02 DAV: 3 -0.499450196065E+03 0.45500E-04 -0.15265E-04 2272 0.332E-02 0.484E-02 DAV: 4 -0.499450186472E+03 0.95933E-05 -0.11954E-04 2016 0.278E-02 0.160E-02 DAV: 5 -0.499450188816E+03 -0.23439E-05 -0.16432E-05 1696 0.129E-02 287 F= -.50476250E+03 E0= -.50476250E+03 d E =-.147159E-02 curvature: -2.52 expect dE=-0.980E-02 dE for cont linesearch -0.313E-05 trial: gam= 0.59850 g(F)= 0.389E-02 g(S)= 0.000E+00 ort = 0.242E-03 (trialstep = 0.202E+00) search vector abs. value= 0.211E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499450904105E+03 -0.71763E-03 -0.74426E-02 1920 0.650E-01 0.939E-02 DAV: 2 -0.499451041268E+03 -0.13716E-03 -0.16209E-03 2176 0.929E-02 0.438E-02 DAV: 3 -0.499451028172E+03 0.13096E-04 -0.41116E-05 2176 0.189E-02 0.228E-02 DAV: 4 -0.499451025952E+03 0.22205E-05 -0.19345E-05 2048 0.125E-02 288 F= -.50476316E+03 E0= -.50476316E+03 d E =-.667135E-03 trial-energy change: -0.000667 1 .order -0.000656 -0.000817 -0.000495 step: 0.5136(harm= 0.5136) dis= 0.00289 next Energy= -504.763533 (dE=-0.104E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499451435062E+03 -0.40689E-03 -0.17588E-01 1792 0.999E-01 0.146E-01 DAV: 2 -0.499451765584E+03 -0.33052E-03 -0.38761E-03 2176 0.143E-01 0.680E-02 DAV: 3 -0.499451734111E+03 0.31473E-04 -0.95591E-05 2176 0.293E-02 0.352E-02 DAV: 4 -0.499451727317E+03 0.67942E-05 -0.47726E-05 2144 0.195E-02 289 F= -.50476360E+03 E0= -.50476360E+03 d E =-.110573E-02 curvature: -1.34 expect dE=-0.319E-02 dE for cont linesearch -0.123E-05 trial: gam= 0.59153 g(F)= 0.238E-02 g(S)= 0.000E+00 ort = 0.139E-03 (trialstep = 0.265E+00) search vector abs. value= 0.993E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499452225255E+03 -0.49114E-03 -0.61775E-02 2048 0.593E-01 0.897E-02 DAV: 2 -0.499452339955E+03 -0.11470E-03 -0.13186E-03 2176 0.832E-02 0.392E-02 DAV: 3 -0.499452330807E+03 0.91476E-05 -0.26278E-05 2080 0.141E-02 290 F= -.50476416E+03 E0= -.50476416E+03 d E =-.561583E-03 trial-energy change: -0.000562 1 .order -0.000549 -0.000651 -0.000447 step: 0.8461(harm= 0.8461) dis= 0.00334 next Energy= -504.764643 (dE=-0.104E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499452372479E+03 -0.32524E-04 -0.29559E-01 1792 0.130E+00 0.199E-01 DAV: 2 -0.499452900853E+03 -0.52837E-03 -0.61501E-03 2272 0.181E-01 0.879E-02 DAV: 3 -0.499452855576E+03 0.45277E-04 -0.12957E-04 2144 0.308E-02 0.491E-02 DAV: 4 -0.499452848013E+03 0.75630E-05 -0.94735E-05 2240 0.251E-02 291 F= -.50476459E+03 E0= -.50476459E+03 d E =-.984694E-03 curvature: -1.71 expect dE=-0.664E-02 dE for cont linesearch -0.238E-04 trial: gam= 1.86799 g(F)= 0.389E-02 g(S)= 0.000E+00 ort =-0.372E-03 (trialstep = 0.102E+00) search vector abs. value= 0.371E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499453188104E+03 -0.33253E-03 -0.28472E-02 1920 0.401E-01 0.471E-02 DAV: 2 -0.499453237331E+03 -0.49227E-04 -0.55349E-04 2208 0.539E-02 0.220E-02 DAV: 3 -0.499453234783E+03 0.25482E-05 -0.10176E-05 1664 0.930E-03 292 F= -.50476492E+03 E0= -.50476492E+03 d E =-.328669E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000329 1 .order -0.000318 -0.000325 -0.000311 step: 0.4074(harm= 2.3343) dis= 0.00333 next Energy= -504.768313 (dE=-0.373E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499453757681E+03 -0.52035E-03 -0.25351E-01 1792 0.120E+00 0.133E-01 DAV: 2 -0.499454169759E+03 -0.41208E-03 -0.46559E-03 2208 0.157E-01 0.648E-02 DAV: 3 -0.499454145483E+03 0.24276E-04 -0.82039E-05 2176 0.248E-02 0.367E-02 DAV: 4 -0.499454143098E+03 0.23857E-05 -0.73392E-05 2176 0.219E-02 293 F= -.50476565E+03 E0= -.50476565E+03 d E =-.105987E-02 curvature: -3.46 expect dE=-0.115E-01 dE for cont linesearch -0.210E-03 ZBRENT: increasing intervall opt : 1.0184 next Energy= -504.765616 (dE=-0.103E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499453229653E+03 0.91583E-03 -0.10206E+00 1792 0.240E+00 0.267E-01 DAV: 2 -0.499454936049E+03 -0.17064E-02 -0.19130E-02 2208 0.318E-01 0.130E-01 DAV: 3 -0.499454832615E+03 0.10343E-03 -0.32715E-04 2240 0.500E-02 0.735E-02 DAV: 4 -0.499454820532E+03 0.12083E-04 -0.29230E-04 2208 0.436E-02 0.212E-02 DAV: 5 -0.499454821414E+03 -0.88219E-06 -0.52727E-05 2176 0.204E-02 294 F= -.50476596E+03 E0= -.50476596E+03 d E =-.137131E-02 curvature: 0.50 expect dE= 0.413E-02 dE for cont linesearch 0.762E-05 trial: gam= 1.74944 g(F)= 0.818E-02 g(S)= 0.000E+00 ort =-0.749E-03 (trialstep = 0.888E-01) search vector abs. value= 0.119E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499455407574E+03 -0.58704E-03 -0.72024E-02 1792 0.630E-01 0.791E-02 DAV: 2 -0.499455541217E+03 -0.13364E-03 -0.14004E-03 2112 0.840E-02 0.352E-02 DAV: 3 -0.499455534805E+03 0.64125E-05 -0.22443E-05 1952 0.141E-02 295 F= -.50476651E+03 E0= -.50476651E+03 d E =-.552549E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000553 1 .order -0.000547 -0.000610 -0.000485 step: 0.3553(harm= 0.4324) dis= 0.00510 next Energy= -504.767444 (dE=-0.149E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499455907494E+03 -0.36628E-03 -0.64448E-01 1792 0.188E+00 0.230E-01 DAV: 2 -0.499457027224E+03 -0.11197E-02 -0.12078E-02 2112 0.248E-01 0.105E-01 DAV: 3 -0.499456957472E+03 0.69752E-04 -0.20986E-04 2176 0.412E-02 0.570E-02 DAV: 4 -0.499456951205E+03 0.62671E-05 -0.18421E-04 2176 0.354E-02 0.147E-02 DAV: 5 -0.499456952039E+03 -0.83410E-06 -0.29605E-05 2176 0.147E-02 296 F= -.50476744E+03 E0= -.50476744E+03 d E =-.147833E-02 curvature: -3.56 expect dE=-0.137E-01 dE for cont linesearch -0.589E-04 ZBRENT: extrapolating opt : 0.4476 next Energy= -504.767502 (dE=-0.154E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499457058503E+03 -0.10730E-03 -0.77768E-02 1792 0.655E-01 0.810E-02 DAV: 2 -0.499457201732E+03 -0.14323E-03 -0.15108E-03 2112 0.872E-02 0.363E-02 DAV: 3 -0.499457193823E+03 0.79085E-05 -0.23711E-05 1920 0.145E-02 297 F= -.50476751E+03 E0= -.50476751E+03 d E =-.154685E-02 curvature: -3.92 expect dE=-0.183E-01 dE for cont linesearch -0.468E-07 trial: gam= 0.35020 g(F)= 0.466E-02 g(S)= 0.000E+00 ort =-0.377E-04 (trialstep = 0.161E+00) search vector abs. value= 0.193E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499457945920E+03 -0.74419E-03 -0.45825E-02 1920 0.512E-01 0.118E-01 DAV: 2 -0.499458036400E+03 -0.90480E-04 -0.11001E-03 2272 0.736E-02 0.421E-02 DAV: 3 -0.499458028859E+03 0.75406E-05 -0.35432E-05 2272 0.143E-02 298 F= -.50476816E+03 E0= -.50476816E+03 d E =-.650823E-03 trial-energy change: -0.000651 1 .order -0.000647 -0.000747 -0.000547 step: 0.6010(harm= 0.6010) dis= 0.00345 next Energy= -504.768903 (dE=-0.140E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499458643161E+03 -0.60676E-03 -0.34747E-01 1792 0.141E+00 0.326E-01 DAV: 2 -0.499459320894E+03 -0.67773E-03 -0.83611E-03 2304 0.203E-01 0.116E-01 DAV: 3 -0.499459247663E+03 0.73231E-04 -0.26939E-04 2272 0.402E-02 0.543E-02 DAV: 4 -0.499459242154E+03 0.55087E-05 -0.12356E-04 2272 0.258E-02 0.194E-02 DAV: 5 -0.499459242801E+03 -0.64696E-06 -0.16453E-05 2112 0.108E-02 299 F= -.50476886E+03 E0= -.50476886E+03 d E =-.135741E-02 curvature: -1.24 expect dE=-0.571E-02 dE for cont linesearch -0.275E-05 trial: gam= 1.07367 g(F)= 0.459E-02 g(S)= 0.000E+00 ort =-0.206E-03 (trialstep = 0.182E+00) search vector abs. value= 0.264E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499459941466E+03 -0.69931E-03 -0.71207E-02 1856 0.642E-01 0.838E-02 DAV: 2 -0.499460045170E+03 -0.10370E-03 -0.16094E-03 2304 0.919E-02 0.482E-02 DAV: 3 -0.499460032757E+03 0.12413E-04 -0.61642E-05 2304 0.183E-02 0.252E-02 DAV: 4 -0.499460029198E+03 0.35591E-05 -0.30263E-05 2176 0.128E-02 300 F= -.50476951E+03 E0= -.50476951E+03 d E =-.644228E-03 trial-energy change: -0.000644 1 .order -0.000635 -0.000794 -0.000476 step: 0.4535(harm= 0.4535) dis= 0.00304 next Energy= -504.769854 (dE=-0.991E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499460444936E+03 -0.41218E-03 -0.15908E-01 1856 0.960E-01 0.126E-01 DAV: 2 -0.499460667577E+03 -0.22264E-03 -0.36393E-03 2304 0.138E-01 0.760E-02 DAV: 3 -0.499460637958E+03 0.29619E-04 -0.14895E-04 2304 0.283E-02 0.392E-02 DAV: 4 -0.499460627783E+03 0.10175E-04 -0.71585E-05 2176 0.197E-02 0.148E-02 DAV: 5 -0.499460626735E+03 0.10486E-05 -0.91184E-06 1664 0.101E-02 301 F= -.50476989E+03 E0= -.50476989E+03 d E =-.102815E-02 curvature: -1.37 expect dE=-0.343E-02 dE for cont linesearch -0.127E-05 trial: gam= 0.42760 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.157E-03 (trialstep = 0.236E+00) search vector abs. value= 0.746E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499460959021E+03 -0.33124E-03 -0.47490E-02 1952 0.520E-01 0.122E-01 DAV: 2 -0.499461061221E+03 -0.10220E-03 -0.11830E-03 2304 0.758E-02 0.370E-02 DAV: 3 -0.499461048991E+03 0.12230E-04 -0.31844E-05 2176 0.153E-02 0.188E-02 DAV: 4 -0.499461048547E+03 0.44369E-06 -0.20955E-05 1984 0.108E-02 302 F= -.50477035E+03 E0= -.50477035E+03 d E =-.458795E-03 trial-energy change: -0.000459 1 .order -0.000446 -0.000608 -0.000284 step: 0.4432(harm= 0.4432) dis= 0.00156 next Energy= -504.770461 (dE=-0.570E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499461099662E+03 -0.50671E-04 -0.36792E-02 1920 0.457E-01 0.107E-01 DAV: 2 -0.499461178294E+03 -0.78632E-04 -0.91898E-04 2304 0.668E-02 0.334E-02 DAV: 3 -0.499461168290E+03 0.10004E-04 -0.24559E-05 1984 0.136E-02 0.171E-02 DAV: 4 -0.499461167632E+03 0.65843E-06 -0.19391E-05 2016 0.103E-02 303 F= -.50477050E+03 E0= -.50477050E+03 d E =-.610197E-03 curvature: -0.64 expect dE=-0.887E-03 dE for cont linesearch -0.512E-06 trial: gam= 0.56020 g(F)= 0.138E-02 g(S)= 0.000E+00 ort = 0.771E-04 (trialstep = 0.278E+00) search vector abs. value= 0.381E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499461363896E+03 -0.19561E-03 -0.28633E-02 1984 0.406E-01 0.771E-02 DAV: 2 -0.499461420412E+03 -0.56516E-04 -0.65223E-04 2304 0.571E-02 0.327E-02 DAV: 3 -0.499461414706E+03 0.57067E-05 -0.14998E-05 1760 0.107E-02 304 F= -.50477084E+03 E0= -.50477084E+03 d E =-.337677E-03 trial-energy change: -0.000338 1 .order -0.000336 -0.000395 -0.000277 step: 0.9239(harm= 0.9239) dis= 0.00226 next Energy= -504.771159 (dE=-0.658E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499461227673E+03 0.19274E-03 -0.15374E-01 1792 0.942E-01 0.180E-01 DAV: 2 -0.499461520631E+03 -0.29296E-03 -0.34122E-03 2240 0.131E-01 0.762E-02 DAV: 3 -0.499461491207E+03 0.29424E-04 -0.82076E-05 2176 0.242E-02 0.396E-02 DAV: 4 -0.499461487452E+03 0.37549E-05 -0.53687E-05 2240 0.185E-02 305 F= -.50477112E+03 E0= -.50477112E+03 d E =-.620624E-03 curvature: -1.23 expect dE=-0.356E-02 dE for cont linesearch -0.964E-05 trial: gam= 2.26889 g(F)= 0.288E-02 g(S)= 0.000E+00 ort =-0.172E-03 (trialstep = 0.714E-01) search vector abs. value= 0.217E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499461614537E+03 -0.12333E-03 -0.10075E-02 2048 0.241E-01 0.302E-02 DAV: 2 -0.499461632992E+03 -0.18455E-04 -0.21453E-04 2080 0.335E-02 0.129E-02 DAV: 3 -0.499461631867E+03 0.11253E-05 -0.45539E-06 1536 0.653E-03 306 F= -.50477130E+03 E0= -.50477130E+03 d E =-.177539E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000178 1 .order -0.000173 -0.000178 -0.000169 step: 0.2855(harm= 1.4008) dis= 0.00164 next Energy= -504.772865 (dE=-0.174E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499461801224E+03 -0.16823E-03 -0.89351E-02 1792 0.720E-01 0.878E-02 DAV: 2 -0.499461950064E+03 -0.14884E-03 -0.17606E-03 2144 0.969E-02 0.390E-02 DAV: 3 -0.499461940550E+03 0.95142E-05 -0.39907E-05 2176 0.171E-02 307 F= -.50477171E+03 E0= -.50477171E+03 d E =-.584622E-03 curvature: -1.81 expect dE=-0.350E-02 dE for cont linesearch -0.170E-03 ZBRENT: increasing intervall opt : 0.7138 next Energy= -504.771918 (dE=-0.796E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499461447631E+03 0.50243E-03 -0.35720E-01 1792 0.144E+00 0.177E-01 DAV: 2 -0.499462036743E+03 -0.58911E-03 -0.69704E-03 2112 0.193E-01 0.798E-02 DAV: 3 -0.499461996421E+03 0.40322E-04 -0.16124E-04 2144 0.345E-02 0.431E-02 DAV: 4 -0.499461985964E+03 0.10457E-04 -0.98886E-05 2144 0.260E-02 0.144E-02 DAV: 5 -0.499461985427E+03 0.53676E-06 -0.17151E-05 1696 0.123E-02 308 F= -.50477194E+03 E0= -.50477194E+03 d E =-.821921E-03 curvature: -2.25 expect dE=-0.886E-02 dE for cont linesearch -0.108E-04 trial: gam= 1.15815 g(F)= 0.394E-02 g(S)= 0.000E+00 ort =-0.323E-03 (trialstep = 0.134E+00) search vector abs. value= 0.323E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499462287937E+03 -0.30197E-03 -0.56536E-02 1984 0.573E-01 0.750E-02 DAV: 2 -0.499462395075E+03 -0.10714E-03 -0.11703E-03 2080 0.781E-02 0.328E-02 DAV: 3 -0.499462388706E+03 0.63691E-05 -0.23962E-05 1920 0.140E-02 309 F= -.50477237E+03 E0= -.50477237E+03 d E =-.421512E-03 trial-energy change: -0.000422 1 .order -0.000418 -0.000478 -0.000357 step: 0.5270(harm= 0.5270) dis= 0.00382 next Energy= -504.772882 (dE=-0.939E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499462069132E+03 0.32594E-03 -0.48123E-01 1792 0.167E+00 0.220E-01 DAV: 2 -0.499462935772E+03 -0.86664E-03 -0.97340E-03 2112 0.226E-01 0.974E-02 DAV: 3 -0.499462877004E+03 0.58768E-04 -0.21752E-04 2176 0.410E-02 0.509E-02 DAV: 4 -0.499462870037E+03 0.69667E-05 -0.14132E-04 2112 0.307E-02 0.168E-02 DAV: 5 -0.499462870308E+03 -0.27064E-06 -0.23655E-05 2016 0.132E-02 310 F= -.50477289E+03 E0= -.50477289E+03 d E =-.949662E-03 curvature: -2.39 expect dE=-0.562E-02 dE for cont linesearch -0.111E-07 trial: gam= 0.48626 g(F)= 0.235E-02 g(S)= 0.000E+00 ort = 0.123E-04 (trialstep = 0.213E+00) search vector abs. value= 0.100E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463170528E+03 -0.30049E-03 -0.42756E-02 1920 0.497E-01 0.106E-01 DAV: 2 -0.499463263192E+03 -0.92664E-04 -0.10781E-03 2240 0.725E-02 0.373E-02 DAV: 3 -0.499463254909E+03 0.82835E-05 -0.30020E-05 2208 0.145E-02 311 F= -.50477331E+03 E0= -.50477331E+03 d E =-.418061E-03 trial-energy change: -0.000418 1 .order -0.000418 -0.000502 -0.000334 step: 0.6388(harm= 0.6388) dis= 0.00258 next Energy= -504.773646 (dE=-0.753E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463189240E+03 0.73952E-04 -0.17019E-01 1792 0.991E-01 0.216E-01 DAV: 2 -0.499463539603E+03 -0.35036E-03 -0.41795E-03 2272 0.143E-01 0.787E-02 DAV: 3 -0.499463503439E+03 0.36164E-04 -0.12266E-04 2272 0.292E-02 0.375E-02 DAV: 4 -0.499463497831E+03 0.56077E-05 -0.51495E-05 2112 0.184E-02 312 F= -.50477362E+03 E0= -.50477362E+03 d E =-.726562E-03 curvature: -1.36 expect dE=-0.365E-02 dE for cont linesearch -0.504E-05 trial: gam= 1.24370 g(F)= 0.269E-02 g(S)= 0.000E+00 ort =-0.193E-03 (trialstep = 0.169E+00) search vector abs. value= 0.177E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463664352E+03 -0.16091E-03 -0.42342E-02 1984 0.496E-01 0.609E-02 DAV: 2 -0.499463736985E+03 -0.72633E-04 -0.94502E-04 2176 0.699E-02 0.313E-02 DAV: 3 -0.499463731247E+03 0.57385E-05 -0.28744E-05 2208 0.134E-02 313 F= -.50477400E+03 E0= -.50477400E+03 d E =-.380362E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000380 1 .order -0.000373 -0.000414 -0.000333 step: 0.6742(harm= 0.8625) dis= 0.00337 next Energy= -504.774678 (dE=-0.106E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463235755E+03 0.50123E-03 -0.37873E-01 1792 0.148E+00 0.180E-01 DAV: 2 -0.499463851920E+03 -0.61617E-03 -0.81951E-03 2272 0.207E-01 0.964E-02 DAV: 3 -0.499463800405E+03 0.51515E-04 -0.24831E-04 2304 0.388E-02 0.549E-02 DAV: 4 -0.499463786930E+03 0.13476E-04 -0.12727E-04 2112 0.277E-02 0.194E-02 DAV: 5 -0.499463786427E+03 0.50311E-06 -0.19874E-05 1856 0.146E-02 314 F= -.50477449E+03 E0= -.50477449E+03 d E =-.874031E-03 curvature: -2.88 expect dE=-0.844E-02 dE for cont linesearch -0.854E-07 trial: gam= 0.97297 g(F)= 0.293E-02 g(S)= 0.000E+00 ort = 0.229E-04 (trialstep = 0.242E+00) search vector abs. value= 0.197E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463809724E+03 -0.22794E-04 -0.10815E-01 1856 0.791E-01 0.138E-01 DAV: 2 -0.499464033992E+03 -0.22427E-03 -0.25675E-03 2240 0.113E-01 0.513E-02 DAV: 3 -0.499464017201E+03 0.16791E-04 -0.59900E-05 2304 0.211E-02 0.282E-02 DAV: 4 -0.499464016509E+03 0.69192E-06 -0.33081E-05 2144 0.149E-02 315 F= -.50477505E+03 E0= -.50477505E+03 d E =-.554319E-03 trial-energy change: -0.000554 1 .order -0.000528 -0.000714 -0.000342 step: 0.4637(harm= 0.4637) dis= 0.00253 next Energy= -504.775179 (dE=-0.685E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463754218E+03 0.26298E-03 -0.91154E-02 2048 0.726E-01 0.127E-01 DAV: 2 -0.499463938021E+03 -0.18380E-03 -0.21620E-03 2240 0.104E-01 0.479E-02 DAV: 3 -0.499463920421E+03 0.17599E-04 -0.53284E-05 2304 0.200E-02 0.261E-02 DAV: 4 -0.499463916350E+03 0.40712E-05 -0.29322E-05 2144 0.145E-02 316 F= -.50477524E+03 E0= -.50477524E+03 d E =-.750737E-03 curvature: -1.55 expect dE=-0.240E-02 dE for cont linesearch -0.110E-05 trial: gam= 0.49509 g(F)= 0.155E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.286E+00) search vector abs. value= 0.650E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463920252E+03 0.16932E-06 -0.56434E-02 2016 0.566E-01 0.116E-01 DAV: 2 -0.499464036215E+03 -0.11596E-03 -0.13255E-03 2176 0.804E-02 0.469E-02 DAV: 3 -0.499464025343E+03 0.10872E-04 -0.34838E-05 2080 0.153E-02 0.219E-02 DAV: 4 -0.499464025067E+03 0.27678E-06 -0.17935E-05 2016 0.101E-02 317 F= -.50477562E+03 E0= -.50477562E+03 d E =-.377689E-03 trial-energy change: -0.000378 1 .order -0.000361 -0.000460 -0.000261 step: 0.6619(harm= 0.6619) dis= 0.00186 next Energy= -504.775777 (dE=-0.532E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463693425E+03 0.33192E-03 -0.97207E-02 1856 0.742E-01 0.154E-01 DAV: 2 -0.499463893512E+03 -0.20009E-03 -0.22897E-03 2176 0.106E-01 0.618E-02 DAV: 3 -0.499463874396E+03 0.19116E-04 -0.61011E-05 2112 0.199E-02 0.290E-02 DAV: 4 -0.499463873590E+03 0.80658E-06 -0.29619E-05 2112 0.129E-02 318 F= -.50477582E+03 E0= -.50477582E+03 d E =-.578216E-03 curvature: -1.34 expect dE=-0.262E-02 dE for cont linesearch -0.126E-07 trial: gam= 1.33970 g(F)= 0.196E-02 g(S)= 0.000E+00 ort = 0.782E-05 (trialstep = 0.172E+00) search vector abs. value= 0.136E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463956462E+03 -0.82065E-04 -0.37809E-02 1856 0.465E-01 0.591E-02 DAV: 2 -0.499464024003E+03 -0.67541E-04 -0.80553E-04 2176 0.642E-02 0.280E-02 DAV: 3 -0.499464018782E+03 0.52211E-05 -0.22679E-05 2112 0.123E-02 319 F= -.50477613E+03 E0= -.50477613E+03 d E =-.308064E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000308 1 .order -0.000299 -0.000339 -0.000259 step: 0.6885(harm= 0.7285) dis= 0.00265 next Energy= -504.776541 (dE=-0.718E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463338033E+03 0.68597E-03 -0.33830E-01 1792 0.139E+00 0.177E-01 DAV: 2 -0.499463915517E+03 -0.57748E-03 -0.70134E-03 2240 0.190E-01 0.868E-02 DAV: 3 -0.499463867768E+03 0.47749E-04 -0.18994E-04 2272 0.356E-02 0.425E-02 DAV: 4 -0.499463859474E+03 0.82949E-05 -0.65711E-05 2144 0.201E-02 320 F= -.50477646E+03 E0= -.50477646E+03 d E =-.634290E-03 curvature: -2.51 expect dE=-0.562E-02 dE for cont linesearch -0.222E-04 trial: gam= 1.28775 g(F)= 0.224E-02 g(S)= 0.000E+00 ort =-0.348E-03 (trialstep = 0.157E+00) search vector abs. value= 0.240E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463927044E+03 -0.59275E-04 -0.55159E-02 2048 0.559E-01 0.873E-02 DAV: 2 -0.499464031594E+03 -0.10455E-03 -0.11617E-03 2240 0.756E-02 0.314E-02 DAV: 3 -0.499464024098E+03 0.74960E-05 -0.29467E-05 2176 0.142E-02 321 F= -.50477672E+03 E0= -.50477672E+03 d E =-.260224E-03 trial-energy change: -0.000260 1 .order -0.000244 -0.000281 -0.000206 step: 0.5898(harm= 0.5898) dis= 0.00357 next Energy= -504.776986 (dE=-0.529E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463226189E+03 0.80541E-03 -0.42052E-01 1792 0.155E+00 0.237E-01 DAV: 2 -0.499464007882E+03 -0.78169E-03 -0.87630E-03 2240 0.209E-01 0.858E-02 DAV: 3 -0.499463946310E+03 0.61572E-04 -0.19325E-04 2304 0.372E-02 0.458E-02 DAV: 4 -0.499463937891E+03 0.84189E-05 -0.12113E-04 2240 0.269E-02 0.143E-02 DAV: 5 -0.499463938508E+03 -0.61698E-06 -0.21031E-05 1952 0.120E-02 322 F= -.50477689E+03 E0= -.50477689E+03 d E =-.435254E-03 curvature: -3.94 expect dE=-0.819E-02 dE for cont linesearch -0.409E-04 ZBRENT: interpolating opt : 0.4708 next Energy= -504.776922 (dE=-0.465E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463987070E+03 -0.49178E-04 -0.31939E-02 1920 0.426E-01 0.611E-02 DAV: 2 -0.499464047129E+03 -0.60059E-04 -0.66714E-04 2272 0.577E-02 0.235E-02 DAV: 3 -0.499464042970E+03 0.41584E-05 -0.13871E-05 1824 0.101E-02 323 F= -.50477693E+03 E0= -.50477693E+03 d E =-.468604E-03 curvature: -2.86 expect dE=-0.433E-02 dE for cont linesearch -0.246E-08 trial: gam= 0.40090 g(F)= 0.152E-02 g(S)= 0.000E+00 ort = 0.454E-05 (trialstep = 0.220E+00) search vector abs. value= 0.537E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499464304763E+03 -0.25763E-03 -0.27304E-02 2048 0.395E-01 0.627E-02 DAV: 2 -0.499464360324E+03 -0.55561E-04 -0.67491E-04 2272 0.583E-02 0.329E-02 DAV: 3 -0.499464354991E+03 0.53333E-05 -0.23188E-05 2016 0.118E-02 324 F= -.50477722E+03 E0= -.50477722E+03 d E =-.289418E-03 trial-energy change: -0.000289 1 .order -0.000287 -0.000333 -0.000241 step: 0.7902(harm= 0.7902) dis= 0.00199 next Energy= -504.777525 (dE=-0.600E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499464436418E+03 -0.76094E-04 -0.18116E-01 1792 0.102E+00 0.171E-01 DAV: 2 -0.499464773390E+03 -0.33697E-03 -0.42772E-03 2240 0.147E-01 0.928E-02 DAV: 3 -0.499464738748E+03 0.34642E-04 -0.15491E-04 2272 0.302E-02 0.418E-02 DAV: 4 -0.499464735377E+03 0.33714E-05 -0.55292E-05 2112 0.178E-02 325 F= -.50477754E+03 E0= -.50477754E+03 d E =-.610436E-03 curvature: -1.40 expect dE=-0.309E-02 dE for cont linesearch -0.116E-05 trial: gam= 1.51356 g(F)= 0.221E-02 g(S)= 0.000E+00 ort =-0.667E-04 (trialstep = 0.125E+00) search vector abs. value= 0.143E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499464951901E+03 -0.21315E-03 -0.18495E-02 1792 0.326E-01 0.474E-02 DAV: 2 -0.499464985737E+03 -0.33836E-04 -0.45073E-04 2112 0.470E-02 0.217E-02 DAV: 3 -0.499464983105E+03 0.26324E-05 -0.15746E-05 1824 0.100E-02 326 F= -.50477779E+03 E0= -.50477779E+03 d E =-.254248E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000254 1 .order -0.000248 -0.000264 -0.000232 step: 0.5010(harm= 1.0291) dis= 0.00221 next Energy= -504.778619 (dE=-0.108E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465183790E+03 -0.19805E-03 -0.16581E-01 1792 0.976E-01 0.136E-01 DAV: 2 -0.499465464276E+03 -0.28049E-03 -0.38344E-03 2272 0.139E-01 0.633E-02 DAV: 3 -0.499465441990E+03 0.22286E-04 -0.12919E-04 2240 0.275E-02 0.369E-02 DAV: 4 -0.499465439438E+03 0.25524E-05 -0.71779E-05 2048 0.199E-02 327 F= -.50477827E+03 E0= -.50477827E+03 d E =-.729933E-03 curvature: -2.30 expect dE=-0.265E-02 dE for cont linesearch -0.483E-04 ZBRENT: extrapolating opt : 0.6592 next Energy= -504.778309 (dE=-0.773E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465454651E+03 -0.12660E-04 -0.29626E-02 1792 0.412E-01 0.609E-02 DAV: 2 -0.499465509042E+03 -0.54392E-04 -0.73519E-04 2176 0.601E-02 0.286E-02 DAV: 3 -0.499465504591E+03 0.44513E-05 -0.27787E-05 2176 0.130E-02 328 F= -.50477834E+03 E0= -.50477834E+03 d E =-.803147E-03 curvature: -2.07 expect dE=-0.345E-02 dE for cont linesearch -0.896E-05 trial: gam= 0.67920 g(F)= 0.167E-02 g(S)= 0.000E+00 ort = 0.249E-03 (trialstep = 0.232E+00) search vector abs. value= 0.861E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465709635E+03 -0.20059E-03 -0.44858E-02 1792 0.499E-01 0.920E-02 DAV: 2 -0.499465792247E+03 -0.82612E-04 -0.10116E-03 2144 0.696E-02 0.461E-02 DAV: 3 -0.499465783624E+03 0.86228E-05 -0.35358E-05 2144 0.155E-02 329 F= -.50477869E+03 E0= -.50477869E+03 d E =-.349229E-03 trial-energy change: -0.000349 1 .order -0.000348 -0.000427 -0.000268 step: 0.6240(harm= 0.6240) dis= 0.00264 next Energy= -504.778914 (dE=-0.574E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465690092E+03 0.10215E-03 -0.12796E-01 1792 0.842E-01 0.151E-01 DAV: 2 -0.499465927919E+03 -0.23783E-03 -0.28746E-03 2176 0.117E-01 0.804E-02 DAV: 3 -0.499465903270E+03 0.24649E-04 -0.92031E-05 2176 0.253E-02 0.384E-02 DAV: 4 -0.499465903548E+03 -0.27791E-06 -0.66344E-05 2144 0.189E-02 330 F= -.50477893E+03 E0= -.50477893E+03 d E =-.587975E-03 curvature: -1.46 expect dE=-0.208E-02 dE for cont linesearch -0.239E-05 trial: gam= 1.02133 g(F)= 0.142E-02 g(S)= 0.000E+00 ort =-0.119E-03 (trialstep = 0.263E+00) search vector abs. value= 0.102E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466025740E+03 -0.12247E-03 -0.64888E-02 1920 0.607E-01 0.785E-02 DAV: 2 -0.499466156404E+03 -0.13066E-03 -0.14646E-03 2112 0.853E-02 0.398E-02 DAV: 3 -0.499466147276E+03 0.91282E-05 -0.33263E-05 2176 0.162E-02 331 F= -.50477925E+03 E0= -.50477925E+03 d E =-.324523E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000325 1 .order -0.000305 -0.000343 -0.000267 step: 1.0521(harm= 1.1833) dis= 0.00385 next Energy= -504.779698 (dE=-0.771E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465215607E+03 0.94080E-03 -0.57760E-01 1792 0.181E+00 0.230E-01 DAV: 2 -0.499466323922E+03 -0.11083E-02 -0.12430E-02 2048 0.250E-01 0.117E-01 DAV: 3 -0.499466244742E+03 0.79180E-04 -0.26406E-04 2144 0.453E-02 0.654E-02 DAV: 4 -0.499466230517E+03 0.14224E-04 -0.21768E-04 2144 0.381E-02 0.222E-02 DAV: 5 -0.499466228900E+03 0.16173E-05 -0.51989E-05 2304 0.186E-02 332 F= -.50477958E+03 E0= -.50477958E+03 d E =-.648046E-03 curvature: -4.52 expect dE=-0.162E-01 dE for cont linesearch -0.145E-04 trial: gam= 2.47834 g(F)= 0.357E-02 g(S)= 0.000E+00 ort =-0.181E-03 (trialstep = 0.657E-01) search vector abs. value= 0.651E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466356541E+03 -0.12602E-03 -0.25305E-02 2048 0.380E-01 0.487E-02 DAV: 2 -0.499466407145E+03 -0.50605E-04 -0.53408E-04 2048 0.514E-02 0.194E-02 DAV: 3 -0.499466405091E+03 0.20542E-05 -0.95883E-06 1664 0.905E-03 333 F= -.50477977E+03 E0= -.50477977E+03 d E =-.192137E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000192 1 .order -0.000193 -0.000205 -0.000180 step: 0.2628(harm= 0.5364) dis= 0.00251 next Energy= -504.780413 (dE=-0.838E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466397441E+03 0.97043E-05 -0.22708E-01 1792 0.114E+00 0.143E-01 DAV: 2 -0.499466830570E+03 -0.43313E-03 -0.47115E-03 2048 0.153E-01 0.590E-02 DAV: 3 -0.499466809535E+03 0.21034E-04 -0.96398E-05 2048 0.266E-02 0.327E-02 DAV: 4 -0.499466807986E+03 0.15496E-05 -0.75113E-05 2144 0.218E-02 334 F= -.50478022E+03 E0= -.50478022E+03 d E =-.642247E-03 curvature: -3.70 expect dE=-0.913E-02 dE for cont linesearch -0.100E-03 ZBRENT: increasing intervall opt : 0.6570 next Energy= -504.780183 (dE=-0.608E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465356871E+03 0.14527E-02 -0.91476E-01 1792 0.228E+00 0.288E-01 DAV: 2 -0.499467141776E+03 -0.17849E-02 -0.19356E-02 2112 0.310E-01 0.119E-01 DAV: 3 -0.499467046336E+03 0.95440E-04 -0.40307E-04 2112 0.551E-02 0.658E-02 DAV: 4 -0.499467039542E+03 0.67940E-05 -0.32034E-04 2112 0.442E-02 0.253E-02 DAV: 5 -0.499467037316E+03 0.22264E-05 -0.65257E-05 2304 0.203E-02 335 F= -.50478054E+03 E0= -.50478054E+03 d E =-.963325E-03 curvature: 1.27 expect dE= 0.569E-02 dE for cont linesearch 0.284E-06 trial: gam= 0.94983 g(F)= 0.446E-02 g(S)= 0.000E+00 ort =-0.120E-03 (trialstep = 0.184E+00) search vector abs. value= 0.630E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499467396866E+03 -0.35732E-03 -0.19522E-01 1792 0.105E+00 0.138E-01 DAV: 2 -0.499467786924E+03 -0.39006E-03 -0.43413E-03 2112 0.145E-01 0.751E-02 DAV: 3 -0.499467763851E+03 0.23073E-04 -0.10271E-04 2176 0.265E-02 0.378E-02 DAV: 4 -0.499467763230E+03 0.62103E-06 -0.74242E-05 2112 0.200E-02 336 F= -.50478120E+03 E0= -.50478120E+03 d E =-.659046E-03 trial-energy change: -0.000659 1 .order -0.000617 -0.000799 -0.000436 step: 0.2898(harm= 0.4041) dis= 0.00267 next Energy= -504.781331 (dE=-0.792E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499467928116E+03 -0.16427E-03 -0.65090E-02 1920 0.604E-01 0.821E-02 DAV: 2 -0.499468059868E+03 -0.13175E-03 -0.15016E-03 2112 0.848E-02 0.468E-02 DAV: 3 -0.499468050302E+03 0.95667E-05 -0.42205E-05 2240 0.166E-02 337 F= -.50478145E+03 E0= -.50478145E+03 d E =-.907265E-03 curvature: -2.14 expect dE=-0.364E-02 dE for cont linesearch -0.117E-03 ZBRENT: increasing intervall opt : 0.5015 next Energy= -504.781730 (dE=-0.119E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499467881094E+03 0.17877E-03 -0.25738E-01 1792 0.120E+00 0.160E-01 DAV: 2 -0.499468370625E+03 -0.48953E-03 -0.56107E-03 2048 0.166E-01 0.919E-02 DAV: 3 -0.499468339780E+03 0.30846E-04 -0.13856E-04 2144 0.302E-02 0.486E-02 DAV: 4 -0.499468336235E+03 0.35446E-05 -0.10779E-04 2048 0.250E-02 0.173E-02 DAV: 5 -0.499468335567E+03 0.66846E-06 -0.21077E-05 2112 0.115E-02 338 F= -.50478165E+03 E0= -.50478165E+03 d E =-.111401E-02 curvature: -5.20 expect dE=-0.136E-01 dE for cont linesearch -0.332E-06 trial: gam= 0.59129 g(F)= 0.262E-02 g(S)= 0.000E+00 ort = 0.635E-04 (trialstep = 0.247E+00) search vector abs. value= 0.247E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468565717E+03 -0.22948E-03 -0.13444E-01 1792 0.874E-01 0.122E-01 DAV: 2 -0.499468839909E+03 -0.27419E-03 -0.31980E-03 2144 0.125E-01 0.584E-02 DAV: 3 -0.499468818892E+03 0.21017E-04 -0.82506E-05 2208 0.241E-02 0.319E-02 DAV: 4 -0.499468814518E+03 0.43743E-05 -0.52357E-05 2080 0.179E-02 339 F= -.50478218E+03 E0= -.50478218E+03 d E =-.525768E-03 trial-energy change: -0.000526 1 .order -0.000506 -0.000659 -0.000354 step: 0.5343(harm= 0.5343) dis= 0.00305 next Energy= -504.782364 (dE=-0.711E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468705647E+03 0.11325E-03 -0.18091E-01 1792 0.101E+00 0.144E-01 DAV: 2 -0.499469072232E+03 -0.36658E-03 -0.43392E-03 2208 0.146E-01 0.696E-02 DAV: 3 -0.499469041171E+03 0.31060E-04 -0.12016E-04 2208 0.291E-02 0.378E-02 DAV: 4 -0.499469034115E+03 0.70560E-05 -0.73402E-05 2112 0.211E-02 340 F= -.50478245E+03 E0= -.50478245E+03 d E =-.798912E-03 curvature: -2.48 expect dE=-0.597E-02 dE for cont linesearch -0.267E-05 trial: gam= 0.83090 g(F)= 0.241E-02 g(S)= 0.000E+00 ort = 0.163E-03 (trialstep = 0.305E+00) search vector abs. value= 0.197E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469253714E+03 -0.21254E-03 -0.16013E-01 1792 0.960E-01 0.132E-01 DAV: 2 -0.499469566472E+03 -0.31276E-03 -0.37140E-03 2272 0.135E-01 0.577E-02 DAV: 3 -0.499469542023E+03 0.24449E-04 -0.11398E-04 2304 0.281E-02 0.337E-02 DAV: 4 -0.499469543404E+03 -0.13806E-05 -0.62574E-05 2048 0.192E-02 341 F= -.50478318E+03 E0= -.50478318E+03 d E =-.726140E-03 trial-energy change: -0.000726 1 .order -0.000665 -0.000775 -0.000555 step: 1.0761(harm= 1.0761) dis= 0.00565 next Energy= -504.783819 (dE=-0.137E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468104805E+03 0.14372E-02 -0.10244E+00 1792 0.243E+00 0.334E-01 DAV: 2 -0.499470066817E+03 -0.19620E-02 -0.23409E-02 2272 0.341E-01 0.144E-01 DAV: 3 -0.499469897647E+03 0.16917E-03 -0.68173E-04 2304 0.692E-02 0.845E-02 DAV: 4 -0.499469880606E+03 0.17041E-04 -0.39129E-04 2176 0.485E-02 0.315E-02 DAV: 5 -0.499469878884E+03 0.17227E-05 -0.66915E-05 2304 0.253E-02 342 F= -.50478406E+03 E0= -.50478406E+03 d E =-.160912E-02 curvature: -4.18 expect dE=-0.149E-01 dE for cont linesearch -0.218E-04 trial: gam= 1.66459 g(F)= 0.357E-02 g(S)= 0.000E+00 ort = 0.321E-03 (trialstep = 0.153E+00) search vector abs. value= 0.593E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469896308E+03 -0.15702E-04 -0.12727E-01 1984 0.852E-01 0.119E-01 DAV: 2 -0.499470148091E+03 -0.25178E-03 -0.28558E-03 2176 0.118E-01 0.568E-02 DAV: 3 -0.499470130976E+03 0.17115E-04 -0.71321E-05 2208 0.234E-02 0.305E-02 DAV: 4 -0.499470131785E+03 -0.80954E-06 -0.45688E-05 2144 0.165E-02 343 F= -.50478457E+03 E0= -.50478457E+03 d E =-.505448E-03 trial-energy change: -0.000505 1 .order -0.000482 -0.000627 -0.000337 step: 0.3305(harm= 0.3305) dis= 0.00292 next Energy= -504.784739 (dE=-0.678E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469817210E+03 0.31377E-03 -0.17345E-01 1792 0.993E-01 0.140E-01 DAV: 2 -0.499470158732E+03 -0.34152E-03 -0.39662E-03 2176 0.140E-01 0.683E-02 DAV: 3 -0.499470131186E+03 0.27546E-04 -0.11086E-04 2144 0.290E-02 0.357E-02 DAV: 4 -0.499470130884E+03 0.30223E-06 -0.66014E-05 2112 0.196E-02 344 F= -.50478486E+03 E0= -.50478486E+03 d E =-.798298E-03 curvature: -2.39 expect dE=-0.341E-02 dE for cont linesearch -0.597E-05 ZBRENT: extrapolating opt : 0.3681 next Energy= -504.784866 (dE=-0.806E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470075318E+03 0.55868E-04 -0.78319E-03 1984 0.211E-01 0.315E-02 DAV: 2 -0.499470092705E+03 -0.17387E-04 -0.19479E-04 2240 0.304E-02 0.161E-02 DAV: 3 -0.499470091540E+03 0.11655E-05 -0.79666E-06 1600 0.757E-03 345 F= -.50478488E+03 E0= -.50478488E+03 d E =-.820995E-03 curvature: -2.90 expect dE=-0.498E-02 dE for cont linesearch -0.756E-05 ZBRENT: increasing intervall opt : 0.4433 next Energy= -504.784912 (dE=-0.851E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469916500E+03 0.17621E-03 -0.30683E-02 1792 0.418E-01 0.598E-02 DAV: 2 -0.499469973718E+03 -0.57218E-04 -0.68542E-04 2112 0.584E-02 0.289E-02 DAV: 3 -0.499469969495E+03 0.42232E-05 -0.18370E-05 1856 0.119E-02 346 F= -.50478488E+03 E0= -.50478488E+03 d E =-.822998E-03 curvature: -11.58 expect dE=-0.303E-01 dE for cont linesearch -0.217E-04 trial: gam= 0.94560 g(F)= 0.262E-02 g(S)= 0.000E+00 ort =-0.334E-03 (trialstep = 0.211E+00) search vector abs. value= 0.550E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469625861E+03 0.34786E-03 -0.22351E-01 1792 0.113E+00 0.112E-01 DAV: 2 -0.499470049460E+03 -0.42360E-03 -0.47153E-03 2048 0.154E-01 0.632E-02 DAV: 3 -0.499470027300E+03 0.22161E-04 -0.95584E-05 2080 0.273E-02 0.372E-02 DAV: 4 -0.499470025486E+03 0.18137E-05 -0.82562E-05 2144 0.224E-02 347 F= -.50478531E+03 E0= -.50478531E+03 d E =-.424114E-03 trial-energy change: -0.000424 1 .order -0.000377 -0.000486 -0.000268 step: 0.3015(harm= 0.4693) dis= 0.00274 next Energy= -504.785369 (dE=-0.485E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469931580E+03 0.95719E-04 -0.41775E-02 1792 0.486E-01 0.509E-02 DAV: 2 -0.499470015711E+03 -0.84131E-04 -0.93151E-04 1952 0.676E-02 0.294E-02 DAV: 3 -0.499470010659E+03 0.50524E-05 -0.23336E-05 1920 0.135E-02 348 F= -.50478545E+03 E0= -.50478545E+03 d E =-.567402E-03 curvature: -3.24 expect dE=-0.829E-02 dE for cont linesearch -0.122E-03 ZBRENT: increasing intervall opt : 0.4827 next Energy= -504.785744 (dE=-0.860E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469618289E+03 0.39742E-03 -0.16476E-01 1792 0.967E-01 0.973E-02 DAV: 2 -0.499469926530E+03 -0.30824E-03 -0.34486E-03 2016 0.131E-01 0.552E-02 DAV: 3 -0.499469910701E+03 0.15829E-04 -0.71851E-05 2080 0.236E-02 0.322E-02 DAV: 4 -0.499469910001E+03 0.69977E-06 -0.60246E-05 2112 0.191E-02 349 F= -.50478567E+03 E0= -.50478567E+03 d E =-.782790E-03 curvature: -7.74 expect dE=-0.242E-01 dE for cont linesearch -0.433E-04 trial: gam= 0.40715 g(F)= 0.312E-02 g(S)= 0.000E+00 ort = 0.555E-03 (trialstep = 0.265E+00) search vector abs. value= 0.127E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470248113E+03 -0.33741E-03 -0.90992E-02 1792 0.724E-01 0.127E-01 DAV: 2 -0.499470423580E+03 -0.17547E-03 -0.21644E-03 2080 0.105E-01 0.598E-02 DAV: 3 -0.499470404745E+03 0.18835E-04 -0.77537E-05 2144 0.231E-02 0.268E-02 DAV: 4 -0.499470403147E+03 0.15982E-05 -0.28041E-05 2176 0.129E-02 350 F= -.50478633E+03 E0= -.50478633E+03 d E =-.663827E-03 trial-energy change: -0.000664 1 .order -0.000631 -0.000888 -0.000373 step: 0.4570(harm= 0.4570) dis= 0.00218 next Energy= -504.786432 (dE=-0.765E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470348901E+03 0.55844E-04 -0.47474E-02 1792 0.523E-01 0.944E-02 DAV: 2 -0.499470440605E+03 -0.91704E-04 -0.11254E-03 2080 0.758E-02 0.437E-02 DAV: 3 -0.499470431232E+03 0.93731E-05 -0.40617E-05 2112 0.166E-02 351 F= -.50478648E+03 E0= -.50478648E+03 d E =-.815232E-03 curvature: -0.87 expect dE=-0.197E-02 dE for cont linesearch -0.627E-07 trial: gam= 0.88089 g(F)= 0.228E-02 g(S)= 0.000E+00 ort = 0.303E-04 (trialstep = 0.304E+00) search vector abs. value= 0.122E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470564368E+03 -0.12376E-03 -0.12791E-01 1792 0.841E-01 0.187E-01 DAV: 2 -0.499470797962E+03 -0.23359E-03 -0.28746E-03 2272 0.117E-01 0.572E-02 DAV: 3 -0.499470772096E+03 0.25867E-04 -0.90505E-05 2304 0.237E-02 0.286E-02 DAV: 4 -0.499470768051E+03 0.40443E-05 -0.43643E-05 2176 0.154E-02 352 F= -.50478696E+03 E0= -.50478696E+03 d E =-.482256E-03 trial-energy change: -0.000482 1 .order -0.000455 -0.000699 -0.000211 step: 0.4351(harm= 0.4351) dis= 0.00212 next Energy= -504.786983 (dE=-0.501E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470729167E+03 0.42929E-04 -0.24249E-02 2048 0.366E-01 0.837E-02 DAV: 2 -0.499470775534E+03 -0.46368E-04 -0.56896E-04 2272 0.518E-02 0.259E-02 DAV: 3 -0.499470770184E+03 0.53501E-05 -0.19609E-05 2048 0.111E-02 353 F= -.50478703E+03 E0= -.50478703E+03 d E =-.547457E-03 curvature: -1.15 expect dE=-0.151E-02 dE for cont linesearch -0.254E-05 trial: gam= 0.42036 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.164E-03 (trialstep = 0.330E+00) search vector abs. value= 0.360E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470906980E+03 -0.13145E-03 -0.41271E-02 2048 0.480E-01 0.804E-02 DAV: 2 -0.499470988167E+03 -0.81187E-04 -0.10127E-03 2144 0.721E-02 0.360E-02 DAV: 3 -0.499470979332E+03 0.88349E-05 -0.29011E-05 2144 0.151E-02 354 F= -.50478731E+03 E0= -.50478731E+03 d E =-.281131E-03 trial-energy change: -0.000281 1 .order -0.000278 -0.000454 -0.000103 step: 0.4263(harm= 0.4263) dis= 0.00101 next Energy= -504.787323 (dE=-0.293E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470967479E+03 0.20688E-04 -0.34017E-03 2112 0.137E-01 0.257E-02 DAV: 2 -0.499470973022E+03 -0.55428E-05 -0.74358E-05 2176 0.200E-02 355 F= -.50478732E+03 E0= -.50478732E+03 d E =-.295792E-03 curvature: -0.56 expect dE=-0.576E-03 dE for cont linesearch -0.376E-07 trial: gam= 0.85527 g(F)= 0.103E-02 g(S)= 0.000E+00 ort =-0.156E-04 (trialstep = 0.345E+00) search vector abs. value= 0.364E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471064539E+03 -0.97060E-04 -0.39418E-02 2016 0.472E-01 0.744E-02 DAV: 2 -0.499471134898E+03 -0.70359E-04 -0.86181E-04 2144 0.656E-02 0.383E-02 DAV: 3 -0.499471127386E+03 0.75122E-05 -0.25248E-05 2016 0.141E-02 356 F= -.50478761E+03 E0= -.50478761E+03 d E =-.286259E-03 trial-energy change: -0.000286 1 .order -0.000285 -0.000352 -0.000217 step: 0.8989(harm= 0.8989) dis= 0.00251 next Energy= -504.787784 (dE=-0.459E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470922706E+03 0.21219E-03 -0.10078E-01 2048 0.755E-01 0.118E-01 DAV: 2 -0.499471098991E+03 -0.17628E-03 -0.22008E-03 2112 0.105E-01 0.605E-02 DAV: 3 -0.499471080201E+03 0.18789E-04 -0.65051E-05 2208 0.224E-02 0.298E-02 DAV: 4 -0.499471077234E+03 0.29678E-05 -0.39232E-05 2144 0.162E-02 357 F= -.50478777E+03 E0= -.50478777E+03 d E =-.447769E-03 curvature: -1.60 expect dE=-0.299E-02 dE for cont linesearch -0.289E-05 trial: gam= 1.69302 g(F)= 0.187E-02 g(S)= 0.000E+00 ort =-0.810E-04 (trialstep = 0.138E+00) search vector abs. value= 0.120E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471186075E+03 -0.10587E-03 -0.22173E-02 1984 0.353E-01 0.600E-02 DAV: 2 -0.499471229072E+03 -0.42997E-04 -0.49715E-04 2176 0.491E-02 0.233E-02 DAV: 3 -0.499471224524E+03 0.45486E-05 -0.14313E-05 1696 0.108E-02 358 F= -.50478799E+03 E0= -.50478799E+03 d E =-.215913E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000216 1 .order -0.000212 -0.000239 -0.000184 step: 0.5520(harm= 0.6032) dis= 0.00270 next Energy= -504.788295 (dE=-0.522E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470927285E+03 0.30179E-03 -0.19777E-01 1792 0.106E+00 0.178E-01 DAV: 2 -0.499471287373E+03 -0.36009E-03 -0.42544E-03 2240 0.145E-01 0.685E-02 DAV: 3 -0.499471248250E+03 0.39123E-04 -0.10965E-04 2272 0.290E-02 0.345E-02 DAV: 4 -0.499471242880E+03 0.53697E-05 -0.59885E-05 2048 0.201E-02 359 F= -.50478821E+03 E0= -.50478821E+03 d E =-.440140E-03 curvature: -2.07 expect dE=-0.458E-02 dE for cont linesearch -0.245E-04 ZBRENT: interpolating opt : 0.4608 next Energy= -504.788230 (dE=-0.457E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471279338E+03 -0.31088E-04 -0.95188E-03 2048 0.233E-01 0.367E-02 DAV: 2 -0.499471296157E+03 -0.16819E-04 -0.19963E-04 2176 0.315E-02 0.139E-02 DAV: 3 -0.499471294266E+03 0.18909E-05 -0.38181E-06 1472 0.575E-03 360 F= -.50478822E+03 E0= -.50478822E+03 d E =-.446175E-03 curvature: -1.45 expect dE=-0.230E-02 dE for cont linesearch -0.864E-06 trial: gam= 0.73815 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.845E-04 (trialstep = 0.203E+00) search vector abs. value= 0.826E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471504573E+03 -0.20842E-03 -0.33464E-02 1792 0.430E-01 0.896E-02 DAV: 2 -0.499471576122E+03 -0.71549E-04 -0.84041E-04 2208 0.626E-02 0.383E-02 DAV: 3 -0.499471567758E+03 0.83640E-05 -0.26879E-05 2112 0.133E-02 361 F= -.50478849E+03 E0= -.50478849E+03 d E =-.269461E-03 trial-energy change: -0.000269 1 .order -0.000268 -0.000334 -0.000202 step: 0.5136(harm= 0.5136) dis= 0.00206 next Energy= -504.788642 (dE=-0.423E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471589729E+03 -0.13607E-04 -0.77614E-02 2016 0.655E-01 0.141E-01 DAV: 2 -0.499471743707E+03 -0.15398E-03 -0.18870E-03 2272 0.941E-02 0.630E-02 DAV: 3 -0.499471725202E+03 0.18505E-04 -0.64356E-05 2208 0.202E-02 0.291E-02 DAV: 4 -0.499471722897E+03 0.23051E-05 -0.27874E-05 2112 0.127E-02 362 F= -.50478864E+03 E0= -.50478864E+03 d E =-.418466E-03 curvature: -1.29 expect dE=-0.164E-02 dE for cont linesearch -0.116E-05 trial: gam= 0.92949 g(F)= 0.128E-02 g(S)= 0.000E+00 ort =-0.863E-04 (trialstep = 0.265E+00) search vector abs. value= 0.825E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471839375E+03 -0.11417E-03 -0.49611E-02 1984 0.520E-01 0.814E-02 DAV: 2 -0.499471935059E+03 -0.95684E-04 -0.11880E-03 2112 0.755E-02 0.471E-02 DAV: 3 -0.499471925486E+03 0.95731E-05 -0.40427E-05 2176 0.163E-02 363 F= -.50478888E+03 E0= -.50478888E+03 d E =-.240234E-03 trial-energy change: -0.000240 1 .order -0.000235 -0.000317 -0.000153 step: 0.5138(harm= 0.5138) dis= 0.00213 next Energy= -504.788945 (dE=-0.307E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471887455E+03 0.47604E-04 -0.43305E-02 1984 0.486E-01 0.795E-02 DAV: 2 -0.499471961517E+03 -0.74062E-04 -0.98818E-04 2080 0.698E-02 0.482E-02 DAV: 3 -0.499471954012E+03 0.75049E-05 -0.35984E-05 2144 0.151E-02 364 F= -.50478894E+03 E0= -.50478894E+03 d E =-.304189E-03 curvature: -1.77 expect dE=-0.204E-02 dE for cont linesearch -0.393E-06 trial: gam= 0.83657 g(F)= 0.115E-02 g(S)= 0.000E+00 ort =-0.428E-04 (trialstep = 0.315E+00) search vector abs. value= 0.686E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471952969E+03 0.85474E-05 -0.65643E-02 1792 0.598E-01 0.690E-02 DAV: 2 -0.499472074117E+03 -0.12115E-03 -0.13730E-03 2048 0.816E-02 0.350E-02 DAV: 3 -0.499472068090E+03 0.60271E-05 -0.29883E-05 2112 0.151E-02 365 F= -.50478925E+03 E0= -.50478925E+03 d E =-.307327E-03 trial-energy change: -0.000307 1 .order -0.000301 -0.000351 -0.000251 step: 1.1024(harm= 1.1024) dis= 0.00392 next Energy= -504.789556 (dE=-0.614E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471174125E+03 0.89999E-03 -0.41218E-01 1792 0.150E+00 0.168E-01 DAV: 2 -0.499471939725E+03 -0.76560E-03 -0.85920E-03 2112 0.204E-01 0.844E-02 DAV: 3 -0.499471893780E+03 0.45945E-04 -0.17977E-04 2176 0.375E-02 0.481E-02 DAV: 4 -0.499471889378E+03 0.44022E-05 -0.14737E-04 2112 0.305E-02 0.171E-02 DAV: 5 -0.499471889227E+03 0.15142E-06 -0.30154E-05 2272 0.139E-02 366 F= -.50478955E+03 E0= -.50478955E+03 d E =-.611652E-03 curvature: -3.39 expect dE=-0.116E-01 dE for cont linesearch -0.863E-06 trial: gam= 3.01847 g(F)= 0.342E-02 g(S)= 0.000E+00 ort =-0.418E-04 (trialstep = 0.493E-01) search vector abs. value= 0.656E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471914690E+03 -0.25311E-04 -0.14578E-02 2048 0.283E-01 0.313E-02 DAV: 2 -0.499471943968E+03 -0.29278E-04 -0.31105E-04 2080 0.386E-02 0.167E-02 DAV: 3 -0.499471942652E+03 0.13161E-05 -0.52707E-06 1536 0.708E-03 367 F= -.50478971E+03 E0= -.50478971E+03 d E =-.158678E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000159 1 .order -0.000158 -0.000163 -0.000153 step: 0.1973(harm= 0.8574) dis= 0.00234 next Energy= -504.790966 (dE=-0.141E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471807073E+03 0.13689E-03 -0.13067E-01 1856 0.847E-01 0.917E-02 DAV: 2 -0.499472050510E+03 -0.24344E-03 -0.27055E-03 2016 0.115E-01 0.504E-02 DAV: 3 -0.499472035788E+03 0.14722E-04 -0.55070E-05 2080 0.204E-02 0.287E-02 DAV: 4 -0.499472034391E+03 0.13973E-05 -0.49103E-05 2144 0.173E-02 368 F= -.50479012E+03 E0= -.50479012E+03 d E =-.565996E-03 curvature: -2.84 expect dE=-0.669E-02 dE for cont linesearch -0.186E-03 ZBRENT: increasing intervall opt : 0.4932 next Energy= -504.790428 (dE=-0.874E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470977881E+03 0.10579E-02 -0.52676E-01 1792 0.170E+00 0.184E-01 DAV: 2 -0.499471996592E+03 -0.10187E-02 -0.11161E-02 2080 0.232E-01 0.102E-01 DAV: 3 -0.499471927984E+03 0.68608E-04 -0.23968E-04 2176 0.428E-02 0.584E-02 DAV: 4 -0.499471919867E+03 0.81161E-05 -0.20062E-04 2112 0.351E-02 0.207E-02 DAV: 5 -0.499471919361E+03 0.50608E-06 -0.55116E-05 2176 0.192E-02 369 F= -.50479063E+03 E0= -.50479063E+03 d E =-.108130E-02 curvature: -4.70 expect dE=-0.133E-01 dE for cont linesearch -0.978E-04 ZBRENT: increasing intervall opt : 1.0849 next Energy= -504.790790 (dE=-0.124E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466771994E+03 0.51479E-02 -0.21026E+00 1792 0.340E+00 0.362E-01 DAV: 2 -0.499470817935E+03 -0.40459E-02 -0.44093E-02 2080 0.461E-01 0.202E-01 DAV: 3 -0.499470557549E+03 0.26039E-03 -0.87705E-04 2208 0.824E-02 0.116E-01 DAV: 4 -0.499470522531E+03 0.35018E-04 -0.81257E-04 2080 0.707E-02 0.412E-02 DAV: 5 -0.499470517426E+03 0.51048E-05 -0.21511E-04 2336 0.375E-02 0.154E-02 DAV: 6 -0.499470521263E+03 -0.38368E-05 -0.21949E-05 2048 0.998E-03 370 F= -.50479049E+03 E0= -.50479049E+03 d E =-.940728E-03 curvature: -7.46 expect dE=-0.832E-01 dE for cont linesearch -0.295E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7419 next Energy= -504.790780 (dE=-0.123E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470275616E+03 0.24181E-03 -0.70596E-01 1792 0.197E+00 0.210E-01 DAV: 2 -0.499471629413E+03 -0.13538E-02 -0.14824E-02 2112 0.267E-01 0.117E-01 DAV: 3 -0.499471539750E+03 0.89664E-04 -0.30941E-04 2208 0.486E-02 0.667E-02 DAV: 4 -0.499471530159E+03 0.95903E-05 -0.27317E-04 2016 0.404E-02 0.237E-02 DAV: 5 -0.499471529074E+03 0.10847E-05 -0.69643E-05 2272 0.215E-02 371 F= -.50479077E+03 E0= -.50479077E+03 d E =-.122011E-02 curvature: -3.67 expect dE=-0.191E-01 dE for cont linesearch -0.258E-06 trial: gam= 1.39928 g(F)= 0.520E-02 g(S)= 0.000E+00 ort =-0.679E-04 (trialstep = 0.923E-01) search vector abs. value= 0.134E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471487162E+03 0.42998E-04 -0.99460E-02 1856 0.737E-01 0.868E-02 DAV: 2 -0.499471677677E+03 -0.19052E-03 -0.21392E-03 2176 0.101E-01 0.451E-02 DAV: 3 -0.499471663505E+03 0.14173E-04 -0.48292E-05 2208 0.190E-02 0.256E-02 DAV: 4 -0.499471662236E+03 0.12684E-05 -0.45243E-05 1952 0.159E-02 372 F= -.50479120E+03 E0= -.50479120E+03 d E =-.431475E-03 trial-energy change: -0.000431 1 .order -0.000402 -0.000472 -0.000333 step: 0.3133(harm= 0.3133) dis= 0.00526 next Energy= -504.791574 (dE=-0.800E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470526067E+03 0.11374E-02 -0.56915E-01 1792 0.176E+00 0.212E-01 DAV: 2 -0.499471639964E+03 -0.11139E-02 -0.12237E-02 2080 0.240E-01 0.109E-01 DAV: 3 -0.499471566140E+03 0.73824E-04 -0.27408E-04 2176 0.459E-02 0.610E-02 DAV: 4 -0.499471563600E+03 0.25400E-05 -0.26392E-04 2112 0.381E-02 0.238E-02 DAV: 5 -0.499471559221E+03 0.43783E-05 -0.64165E-05 2304 0.206E-02 373 F= -.50479182E+03 E0= -.50479182E+03 d E =-.104214E-02 curvature: -4.09 expect dE=-0.909E-02 dE for cont linesearch -0.751E-04 ZBRENT: increasing intervall opt : 0.7552 next Energy= -504.791606 (dE=-0.833E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465517332E+03 0.60463E-02 -0.22718E+00 1792 0.352E+00 0.422E-01 DAV: 2 -0.499469940041E+03 -0.44227E-02 -0.48285E-02 2080 0.478E-01 0.214E-01 DAV: 3 -0.499469656749E+03 0.28329E-03 -0.10432E-03 2144 0.896E-02 0.119E-01 DAV: 4 -0.499469644828E+03 0.11921E-04 -0.98579E-04 2144 0.739E-02 0.460E-02 DAV: 5 -0.499469630326E+03 0.14502E-04 -0.23367E-04 2304 0.389E-02 0.169E-02 DAV: 6 -0.499469637711E+03 -0.73854E-05 -0.30616E-05 2080 0.115E-02 374 F= -.50479132E+03 E0= -.50479132E+03 d E =-.547325E-03 curvature: 11.41 expect dE= 0.148E+00 dE for cont linesearch 0.123E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4423 next Energy= -504.791916 (dE=-0.114E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469191333E+03 0.43899E-03 -0.11385E+00 1792 0.249E+00 0.299E-01 DAV: 2 -0.499471403286E+03 -0.22120E-02 -0.24291E-02 2048 0.339E-01 0.151E-01 DAV: 3 -0.499471258469E+03 0.14482E-03 -0.53480E-04 2144 0.642E-02 0.836E-02 DAV: 4 -0.499471251932E+03 0.65369E-05 -0.50130E-04 2048 0.527E-02 0.324E-02 DAV: 5 -0.499471243610E+03 0.83223E-05 -0.11492E-04 2336 0.274E-02 0.119E-02 DAV: 6 -0.499471245785E+03 -0.21750E-05 -0.15259E-05 2016 0.815E-03 375 F= -.50479192E+03 E0= -.50479192E+03 d E =-.114524E-02 curvature: -0.94 expect dE=-0.328E-02 dE for cont linesearch -0.498E-07 trial: gam= 0.69363 g(F)= 0.351E-02 g(S)= 0.000E+00 ort = 0.843E-04 (trialstep = 0.162E+00) search vector abs. value= 0.679E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471122122E+03 0.12149E-03 -0.15578E-01 1792 0.913E-01 0.106E-01 DAV: 2 -0.499471421657E+03 -0.29954E-03 -0.34188E-03 2208 0.125E-01 0.621E-02 DAV: 3 -0.499471399210E+03 0.22447E-04 -0.80425E-05 2304 0.228E-02 0.348E-02 DAV: 4 -0.499471395517E+03 0.36925E-05 -0.54554E-05 2112 0.180E-02 376 F= -.50479241E+03 E0= -.50479241E+03 d E =-.494591E-03 trial-energy change: -0.000495 1 .order -0.000469 -0.000578 -0.000360 step: 0.4296(harm= 0.4296) dis= 0.00499 next Energy= -504.792684 (dE=-0.765E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470546146E+03 0.85306E-03 -0.42346E-01 1792 0.150E+00 0.177E-01 DAV: 2 -0.499471373555E+03 -0.82741E-03 -0.93533E-03 2272 0.206E-01 0.103E-01 DAV: 3 -0.499471314541E+03 0.59014E-04 -0.22601E-04 2272 0.384E-02 0.571E-02 DAV: 4 -0.499471307143E+03 0.73980E-05 -0.14201E-04 2112 0.290E-02 0.195E-02 DAV: 5 -0.499471307196E+03 -0.52078E-07 -0.24662E-05 2016 0.143E-02 377 F= -.50479289E+03 E0= -.50479289E+03 d E =-.974282E-03 curvature: -4.09 expect dE=-0.961E-02 dE for cont linesearch -0.621E-04 ZBRENT: increasing intervall opt : 0.9641 next Energy= -504.792793 (dE=-0.874E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466858443E+03 0.44487E-02 -0.16926E+00 1792 0.301E+00 0.351E-01 DAV: 2 -0.499470146897E+03 -0.32885E-02 -0.37008E-02 2208 0.411E-01 0.202E-01 DAV: 3 -0.499469926820E+03 0.22008E-03 -0.85161E-04 2304 0.753E-02 0.112E-01 DAV: 4 -0.499469896647E+03 0.30173E-04 -0.62311E-04 2112 0.602E-02 0.395E-02 DAV: 5 -0.499469895244E+03 0.14030E-05 -0.11588E-04 2240 0.294E-02 0.158E-02 DAV: 6 -0.499469898268E+03 -0.30240E-05 -0.15216E-05 1920 0.916E-03 378 F= -.50479262E+03 E0= -.50479262E+03 d E =-.702136E-03 curvature: 6.60 expect dE= 0.748E-01 dE for cont linesearch 0.417E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6054 next Energy= -504.792982 (dE=-0.106E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469679701E+03 0.21554E-03 -0.76139E-01 1792 0.202E+00 0.232E-01 DAV: 2 -0.499471145308E+03 -0.14656E-02 -0.16597E-02 2176 0.275E-01 0.139E-01 DAV: 3 -0.499471044963E+03 0.10035E-03 -0.38085E-04 2240 0.499E-02 0.788E-02 DAV: 4 -0.499471030246E+03 0.14717E-04 -0.30561E-04 2016 0.424E-02 0.265E-02 DAV: 5 -0.499471030170E+03 0.76056E-07 -0.57078E-05 2272 0.204E-02 379 F= -.50479299E+03 E0= -.50479299E+03 d E =-.107095E-02 curvature: -1.41 expect dE=-0.567E-02 dE for cont linesearch -0.391E-07 trial: gam= 1.13703 g(F)= 0.402E-02 g(S)= 0.000E+00 ort = 0.434E-04 (trialstep = 0.185E+00) search vector abs. value= 0.919E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470818447E+03 0.21180E-03 -0.27814E-01 1792 0.124E+00 0.127E-01 DAV: 2 -0.499471339804E+03 -0.52136E-03 -0.60106E-03 2080 0.170E-01 0.834E-02 DAV: 3 -0.499471306424E+03 0.33379E-04 -0.14897E-04 2144 0.311E-02 0.488E-02 DAV: 4 -0.499471299824E+03 0.66005E-05 -0.13731E-04 2112 0.277E-02 0.186E-02 DAV: 5 -0.499471298335E+03 0.14886E-05 -0.25531E-05 2176 0.133E-02 380 F= -.50479364E+03 E0= -.50479364E+03 d E =-.647777E-03 trial-energy change: -0.000648 1 .order -0.000644 -0.000754 -0.000535 step: 0.6363(harm= 0.6363) dis= 0.00924 next Energy= -504.794284 (dE=-0.129E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468114170E+03 0.31857E-02 -0.16451E+00 1792 0.300E+00 0.317E-01 DAV: 2 -0.499471271763E+03 -0.31576E-02 -0.35992E-02 2112 0.416E-01 0.207E-01 DAV: 3 -0.499471090748E+03 0.18102E-03 -0.88208E-04 2144 0.758E-02 0.119E-01 DAV: 4 -0.499471065281E+03 0.25467E-04 -0.79299E-04 2176 0.660E-02 0.457E-02 DAV: 5 -0.499471058006E+03 0.72742E-05 -0.15063E-04 2272 0.322E-02 0.176E-02 DAV: 6 -0.499471061930E+03 -0.39237E-05 -0.23442E-05 2144 0.108E-02 381 F= -.50479433E+03 E0= -.50479433E+03 d E =-.133577E-02 curvature: -7.18 expect dE=-0.282E-01 dE for cont linesearch -0.412E-07 trial: gam= 0.96136 g(F)= 0.392E-02 g(S)= 0.000E+00 ort = 0.229E-04 (trialstep = 0.276E+00) search vector abs. value= 0.889E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470204920E+03 0.85309E-03 -0.60890E-01 1792 0.182E+00 0.204E-01 DAV: 2 -0.499471405731E+03 -0.12008E-02 -0.13339E-02 2080 0.252E-01 0.107E-01 DAV: 3 -0.499471337216E+03 0.68515E-04 -0.30230E-04 2112 0.473E-02 0.601E-02 DAV: 4 -0.499471335586E+03 0.16297E-05 -0.24996E-04 2080 0.375E-02 0.247E-02 DAV: 5 -0.499471334179E+03 0.14068E-05 -0.59582E-05 2240 0.200E-02 382 F= -.50479518E+03 E0= -.50479518E+03 d E =-.856745E-03 trial-energy change: -0.000857 1 .order -0.000849 -0.001088 -0.000611 step: 0.6283(harm= 0.6283) dis= 0.00848 next Energy= -504.795565 (dE=-0.124E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469084255E+03 0.22513E-02 -0.99528E-01 1792 0.233E+00 0.261E-01 DAV: 2 -0.499471037531E+03 -0.19533E-02 -0.21660E-02 2080 0.321E-01 0.138E-01 DAV: 3 -0.499470922097E+03 0.11543E-03 -0.49142E-04 2176 0.605E-02 0.771E-02 DAV: 4 -0.499470917252E+03 0.48450E-05 -0.40767E-04 2080 0.480E-02 0.314E-02 DAV: 5 -0.499470914061E+03 0.31905E-05 -0.97583E-05 2208 0.256E-02 383 F= -.50479551E+03 E0= -.50479551E+03 d E =-.118459E-02 curvature: -7.07 expect dE=-0.398E-01 dE for cont linesearch -0.336E-05 trial: gam= 1.56869 g(F)= 0.562E-02 g(S)= 0.000E+00 ort =-0.205E-03 (trialstep = 0.138E+00) search vector abs. value= 0.224E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470365535E+03 0.55172E-03 -0.37428E-01 1792 0.142E+00 0.156E-01 DAV: 2 -0.499471106019E+03 -0.74048E-03 -0.79984E-03 2016 0.192E-01 0.827E-02 DAV: 3 -0.499471064578E+03 0.41441E-04 -0.17265E-04 2240 0.359E-02 0.479E-02 DAV: 4 -0.499471065282E+03 -0.70374E-06 -0.16721E-04 2176 0.317E-02 0.183E-02 DAV: 5 -0.499471063801E+03 0.14806E-05 -0.43611E-05 2208 0.168E-02 384 F= -.50479614E+03 E0= -.50479614E+03 d E =-.626759E-03 trial-energy change: -0.000627 1 .order -0.000633 -0.000729 -0.000537 step: 0.5229(harm= 0.5229) dis= 0.01078 next Energy= -504.796896 (dE=-0.139E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465133732E+03 0.59315E-02 -0.29432E+00 1792 0.399E+00 0.433E-01 DAV: 2 -0.499470897911E+03 -0.57642E-02 -0.63076E-02 2112 0.541E-01 0.234E-01 DAV: 3 -0.499470550633E+03 0.34728E-03 -0.13722E-03 2208 0.100E-01 0.137E-01 DAV: 4 -0.499470522993E+03 0.27640E-04 -0.13669E-03 2176 0.904E-02 0.519E-02 DAV: 5 -0.499470502487E+03 0.20507E-04 -0.34209E-04 2240 0.469E-02 0.193E-02 DAV: 6 -0.499470508734E+03 -0.62474E-05 -0.39056E-05 2144 0.133E-02 385 F= -.50479692E+03 E0= -.50479692E+03 d E =-.141082E-02 curvature: -11.03 expect dE=-0.670E-01 dE for cont linesearch -0.296E-06 trial: gam= 0.78666 g(F)= 0.608E-02 g(S)= 0.000E+00 ort = 0.775E-04 (trialstep = 0.215E+00) search vector abs. value= 0.145E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470005687E+03 0.49680E-03 -0.56355E-01 1792 0.175E+00 0.181E-01 DAV: 2 -0.499471121811E+03 -0.11161E-02 -0.12073E-02 2112 0.238E-01 0.994E-02 DAV: 3 -0.499471059455E+03 0.62356E-04 -0.26694E-04 2240 0.446E-02 0.578E-02 DAV: 4 -0.499471057270E+03 0.21847E-05 -0.22059E-04 2176 0.363E-02 0.221E-02 DAV: 5 -0.499471057053E+03 0.21725E-06 -0.55546E-05 2240 0.197E-02 386 F= -.50479799E+03 E0= -.50479799E+03 d E =-.107411E-02 trial-energy change: -0.001074 1 .order -0.001063 -0.001318 -0.000808 step: 0.5548(harm= 0.5548) dis= 0.00902 next Energy= -504.798624 (dE=-0.170E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468190617E+03 0.28667E-02 -0.14133E+00 1792 0.277E+00 0.286E-01 DAV: 2 -0.499470959716E+03 -0.27691E-02 -0.30234E-02 2144 0.377E-01 0.158E-01 DAV: 3 -0.499470800733E+03 0.15898E-03 -0.67342E-04 2208 0.708E-02 0.921E-02 DAV: 4 -0.499470790474E+03 0.10259E-04 -0.59365E-04 2080 0.588E-02 0.365E-02 DAV: 5 -0.499470784684E+03 0.57895E-05 -0.14647E-04 2368 0.317E-02 0.126E-02 DAV: 6 -0.499470789422E+03 -0.47380E-05 -0.15931E-05 2016 0.920E-03 387 F= -.50479856E+03 E0= -.50479856E+03 d E =-.164306E-02 curvature: -6.53 expect dE=-0.377E-01 dE for cont linesearch -0.101E-04 trial: gam= 1.11776 g(F)= 0.577E-02 g(S)= 0.000E+00 ort =-0.474E-03 (trialstep = 0.220E+00) search vector abs. value= 0.185E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469874691E+03 0.90999E-03 -0.77734E-01 1792 0.204E+00 0.210E-01 DAV: 2 -0.499471412857E+03 -0.15382E-02 -0.16770E-02 2048 0.279E-01 0.120E-01 DAV: 3 -0.499471336468E+03 0.76389E-04 -0.36336E-04 2176 0.501E-02 0.695E-02 DAV: 4 -0.499471333819E+03 0.26492E-05 -0.33549E-04 2080 0.427E-02 0.282E-02 DAV: 5 -0.499471331226E+03 0.25930E-05 -0.67586E-05 2304 0.211E-02 388 F= -.50479956E+03 E0= -.50479956E+03 d E =-.998503E-03 trial-energy change: -0.000999 1 .order -0.000988 -0.001156 -0.000820 step: 0.7584(harm= 0.7584) dis= 0.01292 next Energy= -504.800552 (dE=-0.199E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499462479903E+03 0.88539E-02 -0.46210E+00 1792 0.497E+00 0.513E-01 DAV: 2 -0.499471611593E+03 -0.91317E-02 -0.99782E-02 2112 0.681E-01 0.292E-01 DAV: 3 -0.499471147862E+03 0.46373E-03 -0.21858E-03 2176 0.123E-01 0.168E-01 DAV: 4 -0.499471117739E+03 0.30123E-04 -0.19820E-03 2080 0.103E-01 0.692E-02 DAV: 5 -0.499471096000E+03 0.21739E-04 -0.40446E-04 2304 0.512E-02 0.278E-02 DAV: 6 -0.499471111515E+03 -0.15515E-04 -0.57217E-05 2048 0.167E-02 0.124E-02 DAV: 7 -0.499471116563E+03 -0.50479E-05 -0.38310E-06 1440 0.608E-03 389 F= -.50480047E+03 E0= -.50480047E+03 d E =-.190222E-02 curvature: -13.41 expect dE=-0.139E+00 dE for cont linesearch -0.215E-04 trial: gam= 1.61914 g(F)= 0.104E-01 g(S)= 0.000E+00 ort =-0.545E-03 (trialstep = 0.123E+00) search vector abs. value= 0.495E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470606252E+03 0.50526E-03 -0.65617E-01 1792 0.188E+00 0.192E-01 DAV: 2 -0.499471904409E+03 -0.12982E-02 -0.14129E-02 2048 0.257E-01 0.113E-01 DAV: 3 -0.499471838621E+03 0.65787E-04 -0.30019E-04 2176 0.453E-02 0.662E-02 DAV: 4 -0.499471835176E+03 0.34454E-05 -0.30375E-04 2112 0.421E-02 0.260E-02 DAV: 5 -0.499471833146E+03 0.20301E-05 -0.60920E-05 2304 0.197E-02 390 F= -.50480153E+03 E0= -.50480153E+03 d E =-.106284E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001063 1 .order -0.001031 -0.001171 -0.000891 step: 0.4918(harm= 0.5142) dis= 0.01347 next Energy= -504.802913 (dE=-0.245E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499461023212E+03 0.10812E-01 -0.58924E+00 1792 0.564E+00 0.581E-01 DAV: 2 -0.499472676541E+03 -0.11653E-01 -0.12672E-01 2080 0.769E-01 0.341E-01 DAV: 3 -0.499472088045E+03 0.58850E-03 -0.26976E-03 2176 0.136E-01 0.197E-01 DAV: 4 -0.499472030719E+03 0.57326E-04 -0.26334E-03 2176 0.123E-01 0.784E-02 DAV: 5 -0.499472002254E+03 0.28466E-04 -0.53516E-04 2304 0.583E-02 0.321E-02 DAV: 6 -0.499472017603E+03 -0.15349E-04 -0.78408E-05 2112 0.193E-02 0.144E-02 DAV: 7 -0.499472022129E+03 -0.45261E-05 -0.49348E-06 1376 0.707E-03 391 F= -.50480276E+03 E0= -.50480276E+03 d E =-.229061E-02 curvature: -13.31 expect dE=-0.122E+00 dE for cont linesearch -0.232E-04 trial: gam= 0.88261 g(F)= 0.920E-02 g(S)= 0.000E+00 ort =-0.929E-03 (trialstep = 0.197E+00) search vector abs. value= 0.393E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470443722E+03 0.15739E-02 -0.13187E+00 1792 0.268E+00 0.256E-01 DAV: 2 -0.499473049231E+03 -0.26055E-02 -0.28202E-02 2080 0.364E-01 0.146E-01 DAV: 3 -0.499472918437E+03 0.13079E-03 -0.58045E-04 2176 0.650E-02 0.888E-02 DAV: 4 -0.499472915279E+03 0.31580E-05 -0.66595E-04 2112 0.632E-02 0.365E-02 DAV: 5 -0.499472906394E+03 0.88844E-05 -0.14275E-04 2272 0.301E-02 0.148E-02 DAV: 6 -0.499472911596E+03 -0.52016E-05 -0.21858E-05 2080 0.101E-02 392 F= -.50480419E+03 E0= -.50480419E+03 d E =-.142879E-02 trial-energy change: -0.001429 1 .order -0.001365 -0.001648 -0.001081 step: 0.3630(harm= 0.5714) dis= 0.00878 next Energy= -504.804681 (dE=-0.192E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471430273E+03 0.14761E-02 -0.94220E-01 1792 0.226E+00 0.218E-01 DAV: 2 -0.499473298716E+03 -0.18684E-02 -0.20151E-02 2080 0.308E-01 0.123E-01 DAV: 3 -0.499473207314E+03 0.91402E-04 -0.41466E-04 2176 0.550E-02 0.747E-02 DAV: 4 -0.499473208103E+03 -0.78864E-06 -0.47280E-04 2144 0.530E-02 0.310E-02 DAV: 5 -0.499473201352E+03 0.67508E-05 -0.10325E-04 2272 0.256E-02 0.125E-02 DAV: 6 -0.499473205220E+03 -0.38676E-05 -0.15356E-05 1952 0.848E-03 393 F= -.50480494E+03 E0= -.50480494E+03 d E =-.217897E-02 curvature: -9.25 expect dE=-0.453E-01 dE for cont linesearch -0.219E-03 ZBRENT: increasing intervall opt : 0.6956 next Energy= -504.805137 (dE=-0.238E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465528003E+03 0.76733E-02 -0.37664E+00 1792 0.452E+00 0.433E-01 DAV: 2 -0.499472947101E+03 -0.74191E-02 -0.80316E-02 2144 0.615E-01 0.247E-01 DAV: 3 -0.499472573195E+03 0.37391E-03 -0.16567E-03 2144 0.110E-01 0.150E-01 DAV: 4 -0.499472559789E+03 0.13406E-04 -0.19088E-03 2080 0.106E-01 0.624E-02 DAV: 5 -0.499472529115E+03 0.30675E-04 -0.41538E-04 2304 0.513E-02 0.249E-02 DAV: 6 -0.499472539972E+03 -0.10858E-04 -0.61989E-05 2112 0.170E-02 0.122E-02 DAV: 7 -0.499472543771E+03 -0.37987E-05 -0.43635E-06 1408 0.594E-03 394 F= -.50480519E+03 E0= -.50480519E+03 d E =-.243240E-02 curvature: -8.51 expect dE=-0.106E+00 dE for cont linesearch -0.750E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5696 next Energy= -504.805306 (dE=-0.255E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471993381E+03 0.54659E-03 -0.53973E-01 1792 0.171E+00 0.166E-01 DAV: 2 -0.499473053921E+03 -0.10605E-02 -0.11550E-02 2016 0.233E-01 0.938E-02 DAV: 3 -0.499473001536E+03 0.52385E-04 -0.24406E-04 2080 0.419E-02 0.566E-02 DAV: 4 -0.499473000319E+03 0.12167E-05 -0.27102E-04 2048 0.399E-02 0.236E-02 DAV: 5 -0.499472996047E+03 0.42722E-05 -0.57473E-05 2272 0.191E-02 395 F= -.50480529E+03 E0= -.50480529E+03 d E =-.253766E-02 curvature: -13.30 expect dE=-0.111E+00 dE for cont linesearch -0.142E-05 trial: gam= 0.83402 g(F)= 0.836E-02 g(S)= 0.000E+00 ort = 0.205E-03 (trialstep = 0.271E+00) search vector abs. value= 0.282E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470701310E+03 0.22990E-02 -0.17087E+00 1792 0.301E+00 0.342E-01 DAV: 2 -0.499474094549E+03 -0.33932E-02 -0.37843E-02 2112 0.419E-01 0.192E-01 DAV: 3 -0.499473892262E+03 0.20229E-03 -0.94852E-04 2208 0.826E-02 0.105E-01 DAV: 4 -0.499473879058E+03 0.13204E-04 -0.56201E-04 2080 0.565E-02 0.400E-02 DAV: 5 -0.499473879580E+03 -0.52214E-06 -0.12811E-04 2208 0.323E-02 0.126E-02 DAV: 6 -0.499473882425E+03 -0.28450E-05 -0.16716E-05 2080 0.985E-03 396 F= -.50480703E+03 E0= -.50480703E+03 d E =-.173210E-02 trial-energy change: -0.001732 1 .order -0.001727 -0.002314 -0.001139 step: 0.5345(harm= 0.5345) dis= 0.01023 next Energy= -504.807573 (dE=-0.228E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470616293E+03 0.32633E-02 -0.16080E+00 1792 0.292E+00 0.332E-01 DAV: 2 -0.499473836035E+03 -0.32197E-02 -0.35728E-02 2112 0.407E-01 0.186E-01 DAV: 3 -0.499473656447E+03 0.17959E-03 -0.87905E-04 2208 0.796E-02 0.102E-01 DAV: 4 -0.499473650434E+03 0.60129E-05 -0.53184E-04 2080 0.550E-02 0.390E-02 DAV: 5 -0.499473652944E+03 -0.25096E-05 -0.12423E-04 2176 0.318E-02 0.126E-02 DAV: 6 -0.499473657147E+03 -0.42030E-05 -0.16434E-05 2048 0.976E-03 397 F= -.50480762E+03 E0= -.50480762E+03 d E =-.233024E-02 curvature: -8.84 expect dE=-0.625E-01 dE for cont linesearch -0.879E-06 trial: gam= 0.89031 g(F)= 0.707E-02 g(S)= 0.000E+00 ort = 0.167E-03 (trialstep = 0.324E+00) search vector abs. value= 0.231E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470576384E+03 0.30766E-02 -0.19074E+00 1792 0.319E+00 0.357E-01 DAV: 2 -0.499474400723E+03 -0.38243E-02 -0.42122E-02 2208 0.439E-01 0.189E-01 DAV: 3 -0.499474167761E+03 0.23296E-03 -0.96998E-04 2208 0.837E-02 0.110E-01 DAV: 4 -0.499474155851E+03 0.11910E-04 -0.74098E-04 2144 0.667E-02 0.411E-02 DAV: 5 -0.499474154216E+03 0.16348E-05 -0.16132E-04 2304 0.350E-02 0.147E-02 DAV: 6 -0.499474160414E+03 -0.61982E-05 -0.19263E-05 2080 0.983E-03 398 F= -.50480930E+03 E0= -.50480930E+03 d E =-.167078E-02 trial-energy change: -0.001671 1 .order -0.001645 -0.002339 -0.000950 step: 0.5456(harm= 0.5456) dis= 0.00989 next Energy= -504.809594 (dE=-0.197E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499472023164E+03 0.21311E-02 -0.89335E-01 1792 0.218E+00 0.246E-01 DAV: 2 -0.499473820744E+03 -0.17976E-02 -0.19737E-02 2240 0.300E-01 0.129E-01 DAV: 3 -0.499473713537E+03 0.10721E-03 -0.45527E-04 2176 0.574E-02 0.751E-02 DAV: 4 -0.499473711470E+03 0.20666E-05 -0.34637E-04 2176 0.457E-02 0.281E-02 DAV: 5 -0.499473711995E+03 -0.52437E-06 -0.76226E-05 2304 0.240E-02 399 F= -.50480965E+03 E0= -.50480965E+03 d E =-.202235E-02 curvature: -8.72 expect dE=-0.501E-01 dE for cont linesearch -0.133E-05 trial: gam= 0.83115 g(F)= 0.574E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.368E+00) search vector abs. value= 0.166E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470361541E+03 0.33499E-02 -0.18495E+00 1792 0.314E+00 0.409E-01 DAV: 2 -0.499474130783E+03 -0.37692E-02 -0.41392E-02 2272 0.432E-01 0.199E-01 DAV: 3 -0.499473887722E+03 0.24306E-03 -0.95335E-04 2208 0.787E-02 0.109E-01 DAV: 4 -0.499473878289E+03 0.94336E-05 -0.61159E-04 2176 0.594E-02 0.354E-02 DAV: 5 -0.499473880933E+03 -0.26442E-05 -0.10626E-04 2240 0.285E-02 0.155E-02 DAV: 6 -0.499473887030E+03 -0.60970E-05 -0.13633E-05 1856 0.854E-03 400 F= -.50481103E+03 E0= -.50481103E+03 d E =-.137872E-02 trial-energy change: -0.001379 1 .order -0.001375 -0.002172 -0.000578 step: 0.5018(harm= 0.5018) dis= 0.00761 next Energy= -504.811127 (dE=-0.148E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499473103568E+03 0.77736E-03 -0.24383E-01 1792 0.114E+00 0.149E-01 DAV: 2 -0.499473606773E+03 -0.50321E-03 -0.55243E-03 2240 0.158E-01 0.718E-02 DAV: 3 -0.499473576089E+03 0.30685E-04 -0.12839E-04 2240 0.288E-02 0.395E-02 DAV: 4 -0.499473577762E+03 -0.16735E-05 -0.82226E-05 2080 0.218E-02 401 F= -.50481115E+03 E0= -.50481115E+03 d E =-.150600E-02 curvature: -7.04 expect dE=-0.384E-01 dE for cont linesearch -0.149E-04 trial: gam= 0.93834 g(F)= 0.546E-02 g(S)= 0.000E+00 ort =-0.591E-03 (trialstep = 0.395E+00) search vector abs. value= 0.150E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469868662E+03 0.37074E-02 -0.19930E+00 1792 0.326E+00 0.372E-01 DAV: 2 -0.499473915244E+03 -0.40466E-02 -0.45069E-02 2112 0.460E-01 0.217E-01 DAV: 3 -0.499473704491E+03 0.21075E-03 -0.11405E-03 2144 0.864E-02 0.115E-01 DAV: 4 -0.499473687380E+03 0.17111E-04 -0.62398E-04 2144 0.588E-02 0.476E-02 DAV: 5 -0.499473692228E+03 -0.48483E-05 -0.12936E-04 2368 0.301E-02 0.159E-02 DAV: 6 -0.499473699381E+03 -0.71527E-05 -0.15271E-05 2016 0.898E-03 402 F= -.50481250E+03 E0= -.50481250E+03 d E =-.134373E-02 trial-energy change: -0.001344 1 .order -0.001195 -0.001937 -0.000454 step: 0.4657(harm= 0.5158) dis= 0.00617 next Energy= -504.812538 (dE=-0.139E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499473419364E+03 0.27286E-03 -0.64202E-02 1792 0.586E-01 0.662E-02 DAV: 2 -0.499473554526E+03 -0.13516E-03 -0.14770E-03 2112 0.832E-02 0.385E-02 DAV: 3 -0.499473550375E+03 0.41515E-05 -0.34547E-05 2112 0.149E-02 403 F= -.50481257E+03 E0= -.50481257E+03 d E =-.141365E-02 curvature: -6.54 expect dE=-0.241E-01 dE for cont linesearch -0.722E-05 trial: gam= 0.59542 g(F)= 0.369E-02 g(S)= 0.000E+00 ort = 0.407E-03 (trialstep = 0.409E+00) search vector abs. value= 0.574E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499472309693E+03 0.12448E-02 -0.83373E-01 1792 0.212E+00 0.254E-01 DAV: 2 -0.499473949775E+03 -0.16401E-02 -0.18046E-02 2080 0.294E-01 0.122E-01 DAV: 3 -0.499473861005E+03 0.88770E-04 -0.40693E-04 2144 0.564E-02 0.679E-02 DAV: 4 -0.499473857207E+03 0.37985E-05 -0.25868E-04 2080 0.400E-02 0.267E-02 DAV: 5 -0.499473860206E+03 -0.29991E-05 -0.67063E-05 2240 0.208E-02 404 F= -.50481372E+03 E0= -.50481372E+03 d E =-.115227E-02 trial-energy change: -0.001152 1 .order -0.001150 -0.001607 -0.000692 step: 0.7184(harm= 0.7184) dis= 0.00588 next Energy= -504.813978 (dE=-0.141E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499472543041E+03 0.13142E-02 -0.47721E-01 1792 0.161E+00 0.192E-01 DAV: 2 -0.499473500012E+03 -0.95697E-03 -0.10382E-02 2080 0.222E-01 0.901E-02 DAV: 3 -0.499473451327E+03 0.48685E-04 -0.22539E-04 2176 0.424E-02 0.499E-02 DAV: 4 -0.499473451657E+03 -0.33057E-06 -0.14136E-04 2080 0.298E-02 0.197E-02 DAV: 5 -0.499473454768E+03 -0.31110E-05 -0.36562E-05 1952 0.156E-02 405 F= -.50481395E+03 E0= -.50481395E+03 d E =-.138332E-02 curvature: -5.25 expect dE=-0.256E-01 dE for cont linesearch -0.125E-05 trial: gam= 1.51604 g(F)= 0.489E-02 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.198E+00) search vector abs. value= 0.136E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499472663230E+03 0.78843E-03 -0.44504E-01 1792 0.154E+00 0.167E-01 DAV: 2 -0.499473548637E+03 -0.88541E-03 -0.94306E-03 2080 0.208E-01 0.926E-02 DAV: 3 -0.499473504385E+03 0.44253E-04 -0.18291E-04 2176 0.379E-02 0.544E-02 DAV: 4 -0.499473506367E+03 -0.19825E-05 -0.21174E-04 2112 0.355E-02 0.204E-02 DAV: 5 -0.499473504588E+03 0.17789E-05 -0.47927E-05 2304 0.169E-02 406 F= -.50481468E+03 E0= -.50481468E+03 d E =-.734489E-03 trial-energy change: -0.000734 1 .order -0.000735 -0.000933 -0.000537 step: 0.4668(harm= 0.4668) dis= 0.00591 next Energy= -504.815049 (dE=-0.110E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471410610E+03 0.20958E-02 -0.81955E-01 1792 0.209E+00 0.227E-01 DAV: 2 -0.499473047443E+03 -0.16368E-02 -0.17513E-02 2112 0.283E-01 0.127E-01 DAV: 3 -0.499472960613E+03 0.86830E-04 -0.34704E-04 2176 0.522E-02 0.744E-02 DAV: 4 -0.499472959059E+03 0.15534E-05 -0.40042E-04 2144 0.487E-02 0.280E-02 DAV: 5 -0.499472953915E+03 0.51439E-05 -0.91029E-05 2304 0.235E-02 407 F= -.50481506E+03 E0= -.50481506E+03 d E =-.111121E-02 curvature: -6.76 expect dE=-0.316E-01 dE for cont linesearch -0.518E-06 trial: gam= 0.73509 g(F)= 0.468E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.252E+00) search vector abs. value= 0.786E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499472294933E+03 0.66413E-03 -0.40867E-01 1792 0.147E+00 0.165E-01 DAV: 2 -0.499473127341E+03 -0.83241E-03 -0.90213E-03 2112 0.203E-01 0.869E-02 DAV: 3 -0.499473084226E+03 0.43115E-04 -0.20040E-04 2080 0.392E-02 0.498E-02 DAV: 4 -0.499473084107E+03 0.11892E-06 -0.17152E-04 2176 0.311E-02 0.201E-02 DAV: 5 -0.499473083895E+03 0.21250E-06 -0.38374E-05 2304 0.158E-02 408 F= -.50481596E+03 E0= -.50481596E+03 d E =-.898159E-03 trial-energy change: -0.000898 1 .order -0.000896 -0.001197 -0.000595 step: 0.5008(harm= 0.5008) dis= 0.00448 next Energy= -504.816251 (dE=-0.119E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471848868E+03 0.12352E-02 -0.39915E-01 1792 0.145E+00 0.162E-01 DAV: 2 -0.499472657477E+03 -0.80861E-03 -0.87562E-03 2144 0.200E-01 0.858E-02 DAV: 3 -0.499472615400E+03 0.42078E-04 -0.19102E-04 2048 0.381E-02 0.494E-02 DAV: 4 -0.499472614393E+03 0.10070E-05 -0.16639E-04 2144 0.307E-02 0.196E-02 DAV: 5 -0.499472614001E+03 0.39142E-06 -0.36691E-05 2304 0.154E-02 409 F= -.50481625E+03 E0= -.50481625E+03 d E =-.118702E-02 curvature: -4.14 expect dE=-0.145E-01 dE for cont linesearch -0.399E-07 trial: gam= 0.81539 g(F)= 0.350E-02 g(S)= 0.000E+00 ort =-0.275E-04 (trialstep = 0.302E+00) search vector abs. value= 0.557E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471868138E+03 0.74625E-03 -0.39955E-01 1792 0.146E+00 0.178E-01 DAV: 2 -0.499472672784E+03 -0.80465E-03 -0.89898E-03 2176 0.205E-01 0.970E-02 DAV: 3 -0.499472635408E+03 0.37376E-04 -0.21925E-04 2144 0.381E-02 0.549E-02 DAV: 4 -0.499472635704E+03 -0.29522E-06 -0.15471E-04 2144 0.295E-02 0.210E-02 DAV: 5 -0.499472635836E+03 -0.13269E-06 -0.33905E-05 2272 0.153E-02 410 F= -.50481707E+03 E0= -.50481707E+03 d E =-.819824E-03 trial-energy change: -0.000820 1 .order -0.000821 -0.001048 -0.000594 step: 0.6963(harm= 0.6963) dis= 0.00530 next Energy= -504.817458 (dE=-0.121E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470663705E+03 0.19720E-02 -0.68422E-01 1792 0.190E+00 0.232E-01 DAV: 2 -0.499472039976E+03 -0.13763E-02 -0.15406E-02 2080 0.268E-01 0.127E-01 DAV: 3 -0.499471974739E+03 0.65236E-04 -0.37588E-04 2112 0.499E-02 0.716E-02 DAV: 4 -0.499471973092E+03 0.16471E-05 -0.26460E-04 2144 0.387E-02 0.275E-02 DAV: 5 -0.499471972329E+03 0.76344E-06 -0.58686E-05 2304 0.200E-02 411 F= -.50481745E+03 E0= -.50481745E+03 d E =-.120111E-02 curvature: -5.58 expect dE=-0.250E-01 dE for cont linesearch -0.397E-09 trial: gam= 1.23926 g(F)= 0.449E-02 g(S)= 0.000E+00 ort =-0.199E-05 (trialstep = 0.235E+00) search vector abs. value= 0.900E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471438878E+03 0.53421E-03 -0.39696E-01 1792 0.145E+00 0.204E-01 DAV: 2 -0.499472258637E+03 -0.81976E-03 -0.89901E-03 2240 0.202E-01 0.948E-02 DAV: 3 -0.499472211746E+03 0.46891E-04 -0.21720E-04 2240 0.384E-02 0.499E-02 DAV: 4 -0.499472213086E+03 -0.13395E-05 -0.10299E-04 2048 0.249E-02 0.180E-02 DAV: 5 -0.499472216884E+03 -0.37987E-05 -0.15965E-05 1600 0.118E-02 412 F= -.50481829E+03 E0= -.50481829E+03 d E =-.840912E-03 trial-energy change: -0.000841 1 .order -0.000834 -0.001056 -0.000612 step: 0.5592(harm= 0.5592) dis= 0.00549 next Energy= -504.818704 (dE=-0.125E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470390397E+03 0.18227E-02 -0.75153E-01 1792 0.200E+00 0.280E-01 DAV: 2 -0.499471935281E+03 -0.15449E-02 -0.17004E-02 2240 0.278E-01 0.131E-01 DAV: 3 -0.499471840923E+03 0.94358E-04 -0.41193E-04 2240 0.528E-02 0.687E-02 DAV: 4 -0.499471838119E+03 0.28042E-05 -0.19702E-04 2112 0.345E-02 0.246E-02 DAV: 5 -0.499471842903E+03 -0.47843E-05 -0.33150E-05 2304 0.163E-02 413 F= -.50481874E+03 E0= -.50481874E+03 d E =-.128739E-02 curvature: -5.61 expect dE=-0.276E-01 dE for cont linesearch -0.645E-06 trial: gam= 1.06932 g(F)= 0.493E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.250E+00) search vector abs. value= 0.108E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471174561E+03 0.66356E-03 -0.52207E-01 1792 0.166E+00 0.218E-01 DAV: 2 -0.499472247194E+03 -0.10726E-02 -0.11696E-02 2208 0.230E-01 0.105E-01 DAV: 3 -0.499472184236E+03 0.62958E-04 -0.26488E-04 2240 0.445E-02 0.560E-02 DAV: 4 -0.499472186097E+03 -0.18616E-05 -0.13817E-04 2048 0.291E-02 0.194E-02 DAV: 5 -0.499472190581E+03 -0.44830E-05 -0.24054E-05 2144 0.146E-02 414 F= -.50481971E+03 E0= -.50481971E+03 d E =-.974683E-03 trial-energy change: -0.000975 1 .order -0.000967 -0.001259 -0.000675 step: 0.5389(harm= 0.5389) dis= 0.00578 next Energy= -504.820093 (dE=-0.136E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470502015E+03 0.16841E-02 -0.69697E-01 1792 0.191E+00 0.252E-01 DAV: 2 -0.499471931662E+03 -0.14296E-02 -0.15601E-02 2240 0.266E-01 0.122E-01 DAV: 3 -0.499471844527E+03 0.87136E-04 -0.35779E-04 2240 0.516E-02 0.650E-02 DAV: 4 -0.499471844929E+03 -0.40250E-06 -0.18485E-04 2080 0.336E-02 0.224E-02 DAV: 5 -0.499471849954E+03 -0.50250E-05 -0.32815E-05 2304 0.169E-02 415 F= -.50482009E+03 E0= -.50482009E+03 d E =-.135737E-02 curvature: -5.78 expect dE=-0.231E-01 dE for cont linesearch -0.142E-06 trial: gam= 0.88195 g(F)= 0.400E-02 g(S)= 0.000E+00 ort =-0.514E-04 (trialstep = 0.308E+00) search vector abs. value= 0.880E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470745911E+03 0.10990E-02 -0.60238E-01 1792 0.177E+00 0.213E-01 DAV: 2 -0.499471972843E+03 -0.12269E-02 -0.13155E-02 2080 0.244E-01 0.110E-01 DAV: 3 -0.499471922074E+03 0.50769E-04 -0.29195E-04 2176 0.460E-02 0.613E-02 DAV: 4 -0.499471926464E+03 -0.43899E-05 -0.16271E-04 2112 0.310E-02 0.219E-02 DAV: 5 -0.499471931083E+03 -0.46184E-05 -0.47918E-05 2176 0.182E-02 416 F= -.50482101E+03 E0= -.50482101E+03 d E =-.915360E-03 trial-energy change: -0.000915 1 .order -0.000923 -0.001217 -0.000629 step: 0.6378(harm= 0.6378) dis= 0.00632 next Energy= -504.821354 (dE=-0.126E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469988910E+03 0.19376E-02 -0.69140E-01 1792 0.189E+00 0.229E-01 DAV: 2 -0.499471390193E+03 -0.14013E-02 -0.14998E-02 2080 0.260E-01 0.118E-01 DAV: 3 -0.499471331210E+03 0.58983E-04 -0.33013E-04 2176 0.491E-02 0.651E-02 DAV: 4 -0.499471335097E+03 -0.38874E-05 -0.18450E-04 2176 0.332E-02 0.230E-02 DAV: 5 -0.499471339768E+03 -0.46706E-05 -0.53472E-05 2144 0.193E-02 417 F= -.50482131E+03 E0= -.50482131E+03 d E =-.121715E-02 curvature: -7.10 expect dE=-0.335E-01 dE for cont linesearch -0.425E-06 trial: gam= 1.16810 g(F)= 0.472E-02 g(S)= 0.000E+00 ort =-0.726E-04 (trialstep = 0.264E+00) search vector abs. value= 0.125E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470169459E+03 0.11656E-02 -0.65476E-01 1792 0.185E+00 0.199E-01 DAV: 2 -0.499471466436E+03 -0.12970E-02 -0.13614E-02 2112 0.248E-01 0.110E-01 DAV: 3 -0.499471412997E+03 0.53439E-04 -0.26241E-04 2112 0.437E-02 0.628E-02 DAV: 4 -0.499471412997E+03 -0.85129E-09 -0.21493E-04 2176 0.371E-02 0.212E-02 DAV: 5 -0.499471414712E+03 -0.17140E-05 -0.50499E-05 2304 0.178E-02 418 F= -.50482228E+03 E0= -.50482228E+03 d E =-.965915E-03 trial-energy change: -0.000966 1 .order -0.000978 -0.001222 -0.000733 step: 0.6595(harm= 0.6595) dis= 0.00775 next Energy= -504.822838 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499467858686E+03 0.35543E-02 -0.14715E+00 1792 0.277E+00 0.298E-01 DAV: 2 -0.499470780964E+03 -0.29223E-02 -0.30791E-02 2112 0.373E-01 0.165E-01 DAV: 3 -0.499470655331E+03 0.12563E-03 -0.60545E-04 2144 0.664E-02 0.943E-02 DAV: 4 -0.499470651406E+03 0.39245E-05 -0.49487E-04 2176 0.560E-02 0.327E-02 DAV: 5 -0.499470653015E+03 -0.16087E-05 -0.11840E-04 2304 0.273E-02 0.125E-02 DAV: 6 -0.499470658518E+03 -0.55033E-05 -0.11061E-05 1856 0.733E-03 419 F= -.50482285E+03 E0= -.50482285E+03 d E =-.154346E-02 curvature: -8.87 expect dE=-0.456E-01 dE for cont linesearch -0.102E-05 trial: gam= 0.98720 g(F)= 0.514E-02 g(S)= 0.000E+00 ort = 0.120E-03 (trialstep = 0.337E+00) search vector abs. value= 0.127E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468534693E+03 0.21183E-02 -0.11509E+00 1792 0.245E+00 0.314E-01 DAV: 2 -0.499470837321E+03 -0.23026E-02 -0.24517E-02 2176 0.334E-01 0.140E-01 DAV: 3 -0.499470733359E+03 0.10396E-03 -0.49729E-04 2176 0.579E-02 0.775E-02 DAV: 4 -0.499470731003E+03 0.23565E-05 -0.38669E-04 2144 0.475E-02 0.270E-02 DAV: 5 -0.499470731783E+03 -0.78040E-06 -0.79871E-05 2240 0.219E-02 420 F= -.50482405E+03 E0= -.50482405E+03 d E =-.119555E-02 trial-energy change: -0.001196 1 .order -0.001183 -0.001773 -0.000593 step: 0.5065(harm= 0.5065) dis= 0.00596 next Energy= -504.824187 (dE=-0.133E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469754708E+03 0.97629E-03 -0.29011E-01 1792 0.123E+00 0.160E-01 DAV: 2 -0.499470344394E+03 -0.58969E-03 -0.62410E-03 2080 0.168E-01 0.706E-02 DAV: 3 -0.499470322853E+03 0.21541E-04 -0.12750E-04 2176 0.294E-02 0.391E-02 DAV: 4 -0.499470328368E+03 -0.55149E-05 -0.98015E-05 2048 0.238E-02 421 F= -.50482421E+03 E0= -.50482421E+03 d E =-.135563E-02 curvature: -6.10 expect dE=-0.245E-01 dE for cont linesearch -0.204E-04 trial: gam= 0.86782 g(F)= 0.401E-02 g(S)= 0.000E+00 ort =-0.651E-03 (trialstep = 0.371E+00) search vector abs. value= 0.983E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468155038E+03 0.21678E-02 -0.10501E+00 1792 0.233E+00 0.300E-01 DAV: 2 -0.499470284390E+03 -0.21294E-02 -0.23142E-02 2112 0.326E-01 0.163E-01 DAV: 3 -0.499470187559E+03 0.96831E-04 -0.52583E-04 2112 0.588E-02 0.870E-02 DAV: 4 -0.499470186356E+03 0.12034E-05 -0.29224E-04 2048 0.408E-02 0.314E-02 DAV: 5 -0.499470191854E+03 -0.54982E-05 -0.63606E-05 2208 0.213E-02 422 F= -.50482507E+03 E0= -.50482507E+03 d E =-.860263E-03 trial-energy change: -0.000860 1 .order -0.000763 -0.001280 -0.000247 step: 0.4247(harm= 0.4595) dis= 0.00434 next Energy= -504.825089 (dE=-0.878E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499470030939E+03 0.15542E-03 -0.21976E-02 1920 0.337E-01 0.451E-02 DAV: 2 -0.499470079993E+03 -0.49054E-04 -0.48728E-04 2176 0.473E-02 0.233E-02 DAV: 3 -0.499470081960E+03 -0.19665E-05 -0.91395E-06 1696 0.803E-03 423 F= -.50482510E+03 E0= -.50482510E+03 d E =-.894716E-03 curvature: -5.54 expect dE=-0.165E-01 dE for cont linesearch -0.230E-05 trial: gam= 0.64491 g(F)= 0.298E-02 g(S)= 0.000E+00 ort = 0.202E-03 (trialstep = 0.382E+00) search vector abs. value= 0.441E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469473767E+03 0.60623E-03 -0.50407E-01 1792 0.162E+00 0.170E-01 DAV: 2 -0.499470458753E+03 -0.98499E-03 -0.10620E-02 2080 0.220E-01 0.967E-02 DAV: 3 -0.499470410461E+03 0.48292E-04 -0.21730E-04 2304 0.400E-02 0.567E-02 DAV: 4 -0.499470405277E+03 0.51835E-05 -0.17648E-04 2176 0.358E-02 0.179E-02 DAV: 5 -0.499470407402E+03 -0.21243E-05 -0.40170E-05 2304 0.167E-02 424 F= -.50482600E+03 E0= -.50482600E+03 d E =-.899711E-03 trial-energy change: -0.000900 1 .order -0.000890 -0.001186 -0.000593 step: 0.7634(harm= 0.7634) dis= 0.00481 next Energy= -504.826291 (dE=-0.119E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469175743E+03 0.12295E-02 -0.50499E-01 1792 0.162E+00 0.169E-01 DAV: 2 -0.499470177774E+03 -0.10020E-02 -0.10721E-02 2144 0.221E-01 0.956E-02 DAV: 3 -0.499470128724E+03 0.49050E-04 -0.21394E-04 2304 0.401E-02 0.563E-02 DAV: 4 -0.499470121862E+03 0.68625E-05 -0.17449E-04 2176 0.361E-02 0.177E-02 DAV: 5 -0.499470124072E+03 -0.22102E-05 -0.40821E-05 2240 0.170E-02 425 F= -.50482629E+03 E0= -.50482629E+03 d E =-.118955E-02 curvature: -5.42 expect dE=-0.218E-01 dE for cont linesearch -0.846E-07 trial: gam= 1.47974 g(F)= 0.403E-02 g(S)= 0.000E+00 ort =-0.262E-04 (trialstep = 0.201E+00) search vector abs. value= 0.101E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469800451E+03 0.32141E-03 -0.30390E-01 1792 0.126E+00 0.138E-01 DAV: 2 -0.499470394206E+03 -0.59375E-03 -0.63309E-03 2144 0.170E-01 0.731E-02 DAV: 3 -0.499470368734E+03 0.25472E-04 -0.12690E-04 2112 0.306E-02 0.436E-02 DAV: 4 -0.499470370633E+03 -0.18989E-05 -0.11129E-04 2176 0.272E-02 0.148E-02 DAV: 5 -0.499470372201E+03 -0.15688E-05 -0.25809E-05 2176 0.138E-02 426 F= -.50482698E+03 E0= -.50482698E+03 d E =-.683622E-03 trial-energy change: -0.000684 1 .order -0.000681 -0.000801 -0.000560 step: 0.6685(harm= 0.6685) dis= 0.00651 next Energy= -504.827627 (dE=-0.133E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466971603E+03 0.33990E-02 -0.16454E+00 1792 0.293E+00 0.318E-01 DAV: 2 -0.499470158567E+03 -0.31870E-02 -0.34151E-02 2144 0.395E-01 0.171E-01 DAV: 3 -0.499470008349E+03 0.15022E-03 -0.68988E-04 2240 0.710E-02 0.102E-01 DAV: 4 -0.499470001753E+03 0.65954E-05 -0.60883E-04 2144 0.631E-02 0.346E-02 DAV: 5 -0.499470001745E+03 0.76034E-08 -0.14030E-04 2304 0.322E-02 0.137E-02 DAV: 6 -0.499470008420E+03 -0.66744E-05 -0.15659E-05 1952 0.885E-03 427 F= -.50482762E+03 E0= -.50482762E+03 d E =-.132990E-02 curvature: -8.44 expect dE=-0.401E-01 dE for cont linesearch -0.163E-06 trial: gam= 1.08364 g(F)= 0.475E-02 g(S)= 0.000E+00 ort =-0.441E-04 (trialstep = 0.241E+00) search vector abs. value= 0.123E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469132245E+03 0.86950E-03 -0.53510E-01 1792 0.167E+00 0.223E-01 DAV: 2 -0.499470207556E+03 -0.10753E-02 -0.11609E-02 2144 0.230E-01 0.103E-01 DAV: 3 -0.499470156286E+03 0.51270E-04 -0.27429E-04 2304 0.433E-02 0.544E-02 DAV: 4 -0.499470156719E+03 -0.43332E-06 -0.12031E-04 2208 0.271E-02 0.181E-02 DAV: 5 -0.499470162425E+03 -0.57054E-05 -0.23660E-05 2080 0.140E-02 428 F= -.50482846E+03 E0= -.50482846E+03 d E =-.837482E-03 trial-energy change: -0.000837 1 .order -0.000825 -0.001135 -0.000515 step: 0.4415(harm= 0.4415) dis= 0.00471 next Energy= -504.828663 (dE=-0.104E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469097854E+03 0.10589E-02 -0.36809E-01 1792 0.138E+00 0.186E-01 DAV: 2 -0.499469836833E+03 -0.73898E-03 -0.79818E-03 2112 0.190E-01 0.854E-02 DAV: 3 -0.499469803255E+03 0.33578E-04 -0.18713E-04 2240 0.357E-02 0.451E-02 DAV: 4 -0.499469804519E+03 -0.12634E-05 -0.82310E-05 2112 0.226E-02 429 F= -.50482867E+03 E0= -.50482867E+03 d E =-.104639E-02 curvature: -5.76 expect dE=-0.224E-01 dE for cont linesearch -0.149E-04 trial: gam= 0.83656 g(F)= 0.389E-02 g(S)= 0.000E+00 ort =-0.563E-03 (trialstep = 0.281E+00) search vector abs. value= 0.889E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468803635E+03 0.99962E-03 -0.55447E-01 1792 0.169E+00 0.186E-01 DAV: 2 -0.499469917063E+03 -0.11134E-02 -0.11993E-02 2112 0.232E-01 0.979E-02 DAV: 3 -0.499469867399E+03 0.49664E-04 -0.24574E-04 2240 0.395E-02 0.568E-02 DAV: 4 -0.499469866589E+03 0.81011E-06 -0.15947E-04 2048 0.310E-02 0.180E-02 DAV: 5 -0.499469870963E+03 -0.43739E-05 -0.33286E-05 2208 0.156E-02 430 F= -.50482952E+03 E0= -.50482952E+03 d E =-.851791E-03 trial-energy change: -0.000852 1 .order -0.000791 -0.000961 -0.000621 step: 0.4664(harm= 0.7941) dis= 0.00409 next Energy= -504.829744 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469197059E+03 0.66953E-03 -0.23960E-01 1792 0.111E+00 0.123E-01 DAV: 2 -0.499469679286E+03 -0.48223E-03 -0.51674E-03 2016 0.153E-01 0.630E-02 DAV: 3 -0.499469662802E+03 0.16485E-04 -0.10510E-04 2176 0.255E-02 0.368E-02 DAV: 4 -0.499469665606E+03 -0.28040E-05 -0.75248E-05 1984 0.212E-02 431 F= -.50482983E+03 E0= -.50482983E+03 d E =-.116329E-02 curvature: -6.11 expect dE=-0.150E-01 dE for cont linesearch -0.285E-04 ZBRENT: extrapolating opt : 0.5426 next Energy= -504.829859 (dE=-0.119E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499469439956E+03 0.22285E-03 -0.40962E-02 1792 0.460E-01 0.533E-02 DAV: 2 -0.499469526799E+03 -0.86843E-04 -0.92637E-04 2176 0.642E-02 0.283E-02 DAV: 3 -0.499469524305E+03 0.24945E-05 -0.21760E-05 2080 0.118E-02 432 F= -.50482991E+03 E0= -.50482991E+03 d E =-.123481E-02 curvature: -5.26 expect dE=-0.159E-01 dE for cont linesearch -0.266E-04 ZBRENT: increasing intervall opt : 0.6950 next Energy= -504.830012 (dE=-0.134E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468830305E+03 0.69649E-03 -0.16131E-01 1792 0.914E-01 0.103E-01 DAV: 2 -0.499469145362E+03 -0.31506E-03 -0.34308E-03 2080 0.125E-01 0.541E-02 DAV: 3 -0.499469132421E+03 0.12941E-04 -0.69138E-05 2208 0.209E-02 0.312E-02 DAV: 4 -0.499469134106E+03 -0.16848E-05 -0.45075E-05 1952 0.165E-02 433 F= -.50482994E+03 E0= -.50482994E+03 d E =-.127035E-02 curvature: -21.01 expect dE=-0.100E+00 dE for cont linesearch -0.831E-04 trial: gam= 1.27224 g(F)= 0.477E-02 g(S)= 0.000E+00 ort =-0.593E-03 (trialstep = 0.220E+00) search vector abs. value= 0.147E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468257678E+03 0.87474E-03 -0.57629E-01 1792 0.173E+00 0.183E-01 DAV: 2 -0.499469398119E+03 -0.11404E-02 -0.12143E-02 2080 0.234E-01 0.103E-01 DAV: 3 -0.499469351442E+03 0.46677E-04 -0.23506E-04 2176 0.388E-02 0.618E-02 DAV: 4 -0.499469351549E+03 -0.10644E-06 -0.25530E-04 2080 0.405E-02 0.205E-02 DAV: 5 -0.499469350150E+03 0.13985E-05 -0.52047E-05 2304 0.180E-02 434 F= -.50483075E+03 E0= -.50483075E+03 d E =-.813459E-03 trial-energy change: -0.000813 1 .order -0.000754 -0.000884 -0.000624 step: 0.3766(harm= 0.7475) dis= 0.00437 next Energy= -504.830998 (dE=-0.106E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468731820E+03 0.61973E-03 -0.29196E-01 1792 0.123E+00 0.131E-01 DAV: 2 -0.499469317759E+03 -0.58594E-03 -0.62113E-03 1984 0.168E-01 0.734E-02 DAV: 3 -0.499469296505E+03 0.21254E-04 -0.11625E-04 2208 0.274E-02 0.440E-02 DAV: 4 -0.499469298950E+03 -0.24445E-05 -0.13421E-04 2176 0.293E-02 0.151E-02 DAV: 5 -0.499469298657E+03 0.29227E-06 -0.26949E-05 2304 0.128E-02 435 F= -.50483113E+03 E0= -.50483113E+03 d E =-.118785E-02 curvature: -6.92 expect dE=-0.210E-01 dE for cont linesearch -0.144E-03 ZBRENT: increasing intervall opt : 0.6899 next Energy= -504.831338 (dE=-0.140E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466449938E+03 0.28490E-02 -0.11680E+00 1792 0.247E+00 0.259E-01 DAV: 2 -0.499468760007E+03 -0.23101E-02 -0.24577E-02 2080 0.334E-01 0.146E-01 DAV: 3 -0.499468664708E+03 0.95298E-04 -0.46352E-04 2208 0.544E-02 0.875E-02 DAV: 4 -0.499468656890E+03 0.78189E-05 -0.50985E-04 2176 0.577E-02 0.286E-02 DAV: 5 -0.499468653401E+03 0.34882E-05 -0.10359E-04 2304 0.252E-02 0.159E-02 DAV: 6 -0.499468656880E+03 -0.34783E-05 -0.13055E-05 1792 0.800E-03 436 F= -.50483134E+03 E0= -.50483134E+03 d E =-.139896E-02 curvature: -10.04 expect dE=-0.665E-01 dE for cont linesearch -0.170E-04 trial: gam= 1.34955 g(F)= 0.662E-02 g(S)= 0.000E+00 ort =-0.499E-03 (trialstep = 0.169E+00) search vector abs. value= 0.273E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499467905904E+03 0.74750E-03 -0.61269E-01 1792 0.178E+00 0.175E-01 DAV: 2 -0.499469127197E+03 -0.12213E-02 -0.12829E-02 2144 0.240E-01 0.101E-01 DAV: 3 -0.499469080522E+03 0.46675E-04 -0.24878E-04 2144 0.403E-02 0.591E-02 DAV: 4 -0.499469077205E+03 0.33174E-05 -0.17060E-04 2176 0.337E-02 0.190E-02 DAV: 5 -0.499469081513E+03 -0.43082E-05 -0.39409E-05 2240 0.163E-02 437 F= -.50483223E+03 E0= -.50483223E+03 d E =-.891099E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000891 1 .order -0.000880 -0.001005 -0.000754 step: 0.6761(harm= 0.6762) dis= 0.01089 next Energy= -504.833350 (dE=-0.201E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499458286906E+03 0.10790E-01 -0.55054E+00 1792 0.533E+00 0.525E-01 DAV: 2 -0.499469129647E+03 -0.10843E-01 -0.11410E-01 2112 0.716E-01 0.302E-01 DAV: 3 -0.499468708433E+03 0.42121E-03 -0.22040E-03 2272 0.120E-01 0.174E-01 DAV: 4 -0.499468654571E+03 0.53862E-04 -0.14918E-03 2080 0.993E-02 0.560E-02 DAV: 5 -0.499468673299E+03 -0.18728E-04 -0.34186E-04 2304 0.481E-02 0.227E-02 DAV: 6 -0.499468686186E+03 -0.12888E-04 -0.33704E-05 2112 0.134E-02 0.134E-02 DAV: 7 -0.499468699920E+03 -0.13734E-04 -0.61141E-06 1408 0.771E-03 0.433E-03 DAV: 8 -0.499468710953E+03 -0.11033E-04 -0.36970E-06 1440 0.514E-03 0.198E-03 DAV: 9 -0.499468718528E+03 -0.75751E-05 -0.13210E-06 1472 0.314E-03 438 F= -.50483327E+03 E0= -.50483327E+03 d E =-.192833E-02 curvature: -15.53 expect dE=-0.120E+00 dE for cont linesearch -0.787E-05 trial: gam= 1.10425 g(F)= 0.772E-02 g(S)= 0.000E+00 ort =-0.372E-03 (trialstep = 0.217E+00) search vector abs. value= 0.340E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466958757E+03 0.17522E-02 -0.12619E+00 1792 0.254E+00 0.295E-01 DAV: 2 -0.499469473880E+03 -0.25151E-02 -0.26554E-02 2144 0.342E-01 0.148E-01 DAV: 3 -0.499469373324E+03 0.10056E-03 -0.52016E-04 2272 0.585E-02 0.847E-02 DAV: 4 -0.499469368921E+03 0.44037E-05 -0.33723E-04 2144 0.456E-02 0.270E-02 DAV: 5 -0.499469373111E+03 -0.41901E-05 -0.77291E-05 2176 0.239E-02 439 F= -.50483454E+03 E0= -.50483454E+03 d E =-.126904E-02 trial-energy change: -0.001269 1 .order -0.001278 -0.001588 -0.000969 step: 0.5579(harm= 0.5579) dis= 0.00958 next Energy= -504.835306 (dE=-0.204E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499463117975E+03 0.62509E-02 -0.30988E+00 1792 0.398E+00 0.462E-01 DAV: 2 -0.499469313832E+03 -0.61959E-02 -0.65177E-02 2144 0.537E-01 0.232E-01 DAV: 3 -0.499469081408E+03 0.23242E-03 -0.12641E-03 2240 0.912E-02 0.133E-01 DAV: 4 -0.499469079226E+03 0.21814E-05 -0.81617E-04 2112 0.710E-02 0.423E-02 DAV: 5 -0.499469090509E+03 -0.11283E-04 -0.18903E-04 2240 0.374E-02 0.156E-02 DAV: 6 -0.499469100691E+03 -0.10182E-04 -0.21343E-05 2048 0.107E-02 0.937E-03 DAV: 7 -0.499469110444E+03 -0.97534E-05 -0.36568E-06 1408 0.541E-03 440 F= -.50483524E+03 E0= -.50483524E+03 d E =-.197337E-02 curvature: -12.98 expect dE=-0.110E+00 dE for cont linesearch -0.137E-05 trial: gam= 1.08569 g(F)= 0.848E-02 g(S)= 0.000E+00 ort =-0.190E-03 (trialstep = 0.237E+00) search vector abs. value= 0.409E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466403930E+03 0.26968E-02 -0.18813E+00 1792 0.310E+00 0.331E-01 DAV: 2 -0.499470123056E+03 -0.37191E-02 -0.39222E-02 2080 0.416E-01 0.172E-01 DAV: 3 -0.499469961345E+03 0.16171E-03 -0.75167E-04 2272 0.708E-02 0.986E-02 DAV: 4 -0.499469949813E+03 0.11532E-04 -0.49382E-04 2112 0.555E-02 0.331E-02 DAV: 5 -0.499469957924E+03 -0.81108E-05 -0.10539E-04 2336 0.285E-02 0.122E-02 DAV: 6 -0.499469964449E+03 -0.65251E-05 -0.10567E-05 1664 0.800E-03 441 F= -.50483682E+03 E0= -.50483682E+03 d E =-.157776E-02 trial-energy change: -0.001578 1 .order -0.001568 -0.001963 -0.001174 step: 0.5905(harm= 0.5905) dis= 0.01083 next Energy= -504.837683 (dE=-0.244E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499461916146E+03 0.80418E-02 -0.41648E+00 1792 0.461E+00 0.493E-01 DAV: 2 -0.499470159443E+03 -0.82433E-02 -0.86735E-02 2176 0.619E-01 0.256E-01 DAV: 3 -0.499469797850E+03 0.36159E-03 -0.16417E-03 2272 0.105E-01 0.147E-01 DAV: 4 -0.499469767467E+03 0.30382E-04 -0.10659E-03 2144 0.812E-02 0.493E-02 DAV: 5 -0.499469782451E+03 -0.14984E-04 -0.22872E-04 2304 0.420E-02 0.177E-02 DAV: 6 -0.499469793637E+03 -0.11186E-04 -0.25291E-05 2112 0.119E-02 0.110E-02 DAV: 7 -0.499469804395E+03 -0.10757E-04 -0.37236E-06 1344 0.569E-03 0.474E-03 DAV: 8 -0.499469814866E+03 -0.10472E-04 -0.25402E-06 1408 0.385E-03 0.158E-03 DAV: 9 -0.499469821691E+03 -0.68249E-05 -0.65876E-07 1504 0.192E-03 442 F= -.50483776E+03 E0= -.50483776E+03 d E =-.252021E-02 curvature: -14.60 expect dE=-0.152E+00 dE for cont linesearch -0.370E-05 trial: gam= 1.21123 g(F)= 0.104E-01 g(S)= 0.000E+00 ort = 0.322E-03 (trialstep = 0.206E+00) search vector abs. value= 0.611E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499466787928E+03 0.30269E-02 -0.22063E+00 1792 0.335E+00 0.323E-01 DAV: 2 -0.499471120911E+03 -0.43330E-02 -0.45816E-02 2112 0.449E-01 0.186E-01 DAV: 3 -0.499470945776E+03 0.17513E-03 -0.86264E-04 2240 0.739E-02 0.112E-01 DAV: 4 -0.499470923112E+03 0.22665E-04 -0.72824E-04 2176 0.677E-02 0.364E-02 DAV: 5 -0.499470923143E+03 -0.30908E-07 -0.14882E-04 2240 0.326E-02 0.159E-02 DAV: 6 -0.499470930174E+03 -0.70318E-05 -0.17719E-05 1984 0.949E-03 443 F= -.50483972E+03 E0= -.50483972E+03 d E =-.195352E-02 trial-energy change: -0.001954 1 .order -0.001936 -0.002224 -0.001647 step: 0.7948(harm= 0.7948) dis= 0.01793 next Energy= -504.842051 (dE=-0.429E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499437168376E+03 0.33755E-01 -0.18017E+01 1792 0.957E+00 0.923E-01 DAV: 2 -0.499472544596E+03 -0.35376E-01 -0.37254E-01 2144 0.128E+00 0.528E-01 DAV: 3 -0.499471148628E+03 0.13960E-02 -0.70298E-03 2272 0.211E-01 0.313E-01 DAV: 4 -0.499470991111E+03 0.15752E-03 -0.57017E-03 2144 0.189E-01 0.103E-01 DAV: 5 -0.499470989797E+03 0.13137E-05 -0.11963E-03 2304 0.921E-02 0.425E-02 DAV: 6 -0.499471033542E+03 -0.43744E-04 -0.13726E-04 2112 0.260E-02 0.251E-02 DAV: 7 -0.499471056258E+03 -0.22717E-04 -0.11905E-05 1664 0.106E-02 0.115E-02 DAV: 8 -0.499471082715E+03 -0.26457E-04 -0.11060E-05 1664 0.799E-03 0.313E-03 DAV: 9 -0.499471096225E+03 -0.13510E-04 -0.17371E-06 1504 0.341E-03 0.166E-03 DAV: 10 -0.499471111433E+03 -0.15208E-04 -0.99205E-07 1408 0.196E-03 0.944E-04 DAV: 11 -0.499471123217E+03 -0.11784E-04 -0.75199E-07 1408 0.161E-03 0.766E-04 DAV: 12 -0.499471134285E+03 -0.11067E-04 -0.67228E-07 1440 0.141E-03 0.579E-04 DAV: 13 -0.499471139781E+03 -0.54967E-05 -0.31862E-07 1472 0.993E-04 444 F= -.50484238E+03 E0= -.50484238E+03 d E =-.462289E-02 curvature: -22.50 expect dE=-0.212E+00 dE for cont linesearch -0.212E-04 trial: gam= 0.97536 g(F)= 0.941E-02 g(S)= 0.000E+00 ort = 0.759E-03 (trialstep = 0.324E+00) search vector abs. value= 0.592E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499462154453E+03 0.89798E-02 -0.54572E+00 1792 0.524E+00 0.515E-01 DAV: 2 -0.499473066291E+03 -0.10912E-01 -0.11601E-01 2176 0.710E-01 0.296E-01 DAV: 3 -0.499472649505E+03 0.41679E-03 -0.22968E-03 2272 0.117E-01 0.176E-01 DAV: 4 -0.499472569576E+03 0.79929E-04 -0.16483E-03 2080 0.101E-01 0.591E-02 DAV: 5 -0.499472573526E+03 -0.39500E-05 -0.35731E-04 2304 0.491E-02 0.244E-02 DAV: 6 -0.499472584873E+03 -0.11347E-04 -0.37300E-05 2176 0.139E-02 0.134E-02 DAV: 7 -0.499472591940E+03 -0.70672E-05 -0.46933E-06 1376 0.694E-03 445 F= -.50484498E+03 E0= -.50484498E+03 d E =-.259254E-02 trial-energy change: -0.002593 1 .order -0.002586 -0.003287 -0.001885 step: 0.7591(harm= 0.7591) dis= 0.01765 next Energy= -504.846237 (dE=-0.385E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499453461434E+03 0.19123E-01 -0.98589E+00 1792 0.704E+00 0.692E-01 DAV: 2 -0.499473171078E+03 -0.19710E-01 -0.20938E-01 2112 0.956E-01 0.394E-01 DAV: 3 -0.499472446017E+03 0.72506E-03 -0.42231E-03 2240 0.160E-01 0.235E-01 DAV: 4 -0.499472308566E+03 0.13745E-03 -0.30011E-03 2080 0.137E-01 0.784E-02 DAV: 5 -0.499472317512E+03 -0.89461E-05 -0.66055E-04 2304 0.667E-02 0.329E-02 DAV: 6 -0.499472341770E+03 -0.24258E-04 -0.69014E-05 2176 0.188E-02 0.181E-02 DAV: 7 -0.499472356884E+03 -0.15114E-04 -0.85743E-06 1568 0.942E-03 0.682E-03 DAV: 8 -0.499472371711E+03 -0.14827E-04 -0.61292E-06 1472 0.642E-03 0.225E-03 DAV: 9 -0.499472381098E+03 -0.93869E-05 -0.16335E-06 1472 0.341E-03 446 F= -.50484635E+03 E0= -.50484635E+03 d E =-.396062E-02 curvature: -22.14 expect dE=-0.387E+00 dE for cont linesearch -0.402E-05 trial: gam= 1.90473 g(F)= 0.175E-01 g(S)= 0.000E+00 ort = 0.328E-03 (trialstep = 0.112E+00) search vector abs. value= 0.217E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468799856E+03 0.35719E-02 -0.24429E+00 1792 0.350E+00 0.333E-01 DAV: 2 -0.499473715733E+03 -0.49159E-02 -0.51978E-02 2240 0.473E-01 0.193E-01 DAV: 3 -0.499473519216E+03 0.19652E-03 -0.10034E-03 2272 0.771E-02 0.115E-01 DAV: 4 -0.499473478893E+03 0.40323E-04 -0.77491E-04 2176 0.698E-02 0.392E-02 DAV: 5 -0.499473481583E+03 -0.26904E-05 -0.17350E-04 2304 0.336E-02 0.160E-02 DAV: 6 -0.499473487876E+03 -0.62928E-05 -0.16989E-05 1984 0.943E-03 447 F= -.50484826E+03 E0= -.50484826E+03 d E =-.191692E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001917 1 .order -0.001901 -0.002032 -0.001771 step: 0.4491(harm= 0.8751) dis= 0.02124 next Energy= -504.854263 (dE=-0.792E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499433045060E+03 0.40437E-01 -0.21997E+01 1792 0.105E+01 0.998E-01 DAV: 2 -0.499477359396E+03 -0.44314E-01 -0.46718E-01 2144 0.142E+00 0.572E-01 DAV: 3 -0.499475657667E+03 0.17017E-02 -0.90918E-03 2272 0.233E-01 0.340E-01 DAV: 4 -0.499475322285E+03 0.33538E-03 -0.68065E-03 2112 0.207E-01 0.118E-01 DAV: 5 -0.499475333183E+03 -0.10898E-04 -0.15681E-03 2272 0.101E-01 0.451E-02 DAV: 6 -0.499475376629E+03 -0.43447E-04 -0.15997E-04 2176 0.285E-02 0.263E-02 DAV: 7 -0.499475401821E+03 -0.25191E-04 -0.20273E-05 1824 0.136E-02 0.106E-02 DAV: 8 -0.499475428944E+03 -0.27123E-04 -0.11250E-05 1760 0.932E-03 0.314E-03 DAV: 9 -0.499475446483E+03 -0.17539E-04 -0.29245E-06 1504 0.482E-03 0.223E-03 DAV: 10 -0.499475466236E+03 -0.19753E-04 -0.18533E-06 1408 0.394E-03 0.141E-03 DAV: 11 -0.499475482515E+03 -0.16279E-04 -0.19100E-06 1440 0.367E-03 0.976E-04 DAV: 12 -0.499475493731E+03 -0.11217E-04 -0.12008E-06 1472 0.263E-03 0.594E-04 DAV: 13 -0.499475500836E+03 -0.71050E-05 -0.57878E-07 1408 0.157E-03 448 F= -.50485281E+03 E0= -.50485281E+03 d E =-.646244E-02 curvature: -36.07 expect dE=-0.657E+00 dE for cont linesearch -0.193E-02 ZBRENT: increasing intervall opt : 1.1228 next Energy= -504.856679 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499301205699E+03 0.17429E+00 -0.87882E+01 1792 0.210E+01 0.201E+00 DAV: 2 -0.499480645420E+03 -0.17944E+00 -0.18883E+00 2080 0.285E+00 0.114E+00 DAV: 3 -0.499473929846E+03 0.67156E-02 -0.37344E-02 2272 0.466E-01 0.682E-01 DAV: 4 -0.499472563340E+03 0.13665E-02 -0.25837E-02 2080 0.400E-01 0.243E-01 DAV: 5 -0.499472625809E+03 -0.62469E-04 -0.60762E-03 2208 0.199E-01 0.871E-02 DAV: 6 -0.499472785818E+03 -0.16001E-03 -0.69187E-04 2176 0.596E-02 0.490E-02 DAV: 7 -0.499472838870E+03 -0.53052E-04 -0.84445E-05 2112 0.269E-02 0.227E-02 DAV: 8 -0.499472910134E+03 -0.71264E-04 -0.38692E-05 2048 0.176E-02 0.732E-03 DAV: 9 -0.499472952120E+03 -0.41987E-04 -0.92930E-06 1632 0.883E-03 0.461E-03 DAV: 10 -0.499472991684E+03 -0.39563E-04 -0.43055E-06 1408 0.623E-03 0.306E-03 DAV: 11 -0.499473025774E+03 -0.34091E-04 -0.44364E-06 1472 0.587E-03 0.229E-03 DAV: 12 -0.499473058811E+03 -0.33036E-04 -0.39859E-06 1408 0.612E-03 0.163E-03 DAV: 13 -0.499473075465E+03 -0.16654E-04 -0.26342E-06 1504 0.378E-03 0.182E-03 DAV: 14 -0.499473078428E+03 -0.29629E-05 -0.58752E-07 1536 0.144E-03 449 F= -.50485593E+03 E0= -.50485593E+03 d E =-.958738E-02 curvature: -72.47 expect dE=-0.523E+01 dE for cont linesearch -0.118E-03 trial: gam= 3.96353 g(F)= 0.721E-01 g(S)= 0.000E+00 ort =-0.188E-02 (trialstep = 0.200E-01) search vector abs. value= 0.341E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499471226189E+03 0.18493E-02 -0.12136E+00 1792 0.247E+00 0.234E-01 DAV: 2 -0.499473688908E+03 -0.24627E-02 -0.25980E-02 2240 0.332E-01 0.134E-01 DAV: 3 -0.499473588394E+03 0.10051E-03 -0.48612E-04 2272 0.536E-02 0.806E-02 DAV: 4 -0.499473572563E+03 0.15831E-04 -0.39882E-04 2080 0.491E-02 0.285E-02 DAV: 5 -0.499473572093E+03 0.47019E-06 -0.85940E-05 2240 0.241E-02 450 F= -.50485721E+03 E0= -.50485721E+03 d E =-.127379E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001274 1 .order -0.001277 -0.001292 -0.001262 step: 0.0799(harm= 0.8633) dis= 0.01471 next Energy= -504.883849 (dE=-0.279E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499453591635E+03 0.19981E-01 -0.10919E+01 1792 0.740E+00 0.696E-01 DAV: 2 -0.499475723019E+03 -0.22131E-01 -0.23292E-01 2240 0.997E-01 0.401E-01 DAV: 3 -0.499474842159E+03 0.88086E-03 -0.43452E-03 2304 0.160E-01 0.240E-01 DAV: 4 -0.499474711751E+03 0.13041E-03 -0.34694E-03 2080 0.145E-01 0.847E-02 DAV: 5 -0.499474714568E+03 -0.28170E-05 -0.75959E-04 2208 0.718E-02 0.315E-02 DAV: 6 -0.499474741582E+03 -0.27014E-04 -0.95536E-05 2176 0.218E-02 0.184E-02 DAV: 7 -0.499474755082E+03 -0.13500E-04 -0.79059E-06 1440 0.872E-03 0.846E-03 DAV: 8 -0.499474771944E+03 -0.16862E-04 -0.66304E-06 1536 0.697E-03 0.235E-03 DAV: 9 -0.499474781979E+03 -0.10036E-04 -0.18697E-06 1408 0.367E-03 0.134E-03 DAV: 10 -0.499474792460E+03 -0.10481E-04 -0.10006E-06 1344 0.247E-03 0.921E-04 DAV: 11 -0.499474801209E+03 -0.87486E-05 -0.87871E-07 1440 0.219E-03 451 F= -.50486083E+03 E0= -.50486083E+03 d E =-.489411E-02 curvature: -31.21 expect dE=-0.238E+01 dE for cont linesearch -0.305E-02 ZBRENT: increasing intervall opt : 0.1998 next Energy= -504.867104 (dE=-0.112E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499390968806E+03 0.83824E-01 -0.43645E+01 1792 0.148E+01 0.138E+00 DAV: 2 -0.499479722677E+03 -0.88754E-01 -0.93507E-01 2176 0.200E+00 0.805E-01 DAV: 3 -0.499475993287E+03 0.37294E-02 -0.16836E-02 2304 0.317E-01 0.485E-01 DAV: 4 -0.499475398457E+03 0.59483E-03 -0.13109E-02 2080 0.280E-01 0.172E-01 DAV: 5 -0.499475440014E+03 -0.41557E-04 -0.29563E-03 2208 0.142E-01 0.587E-02 DAV: 6 -0.499475522188E+03 -0.82174E-04 -0.33982E-04 2176 0.420E-02 0.363E-02 DAV: 7 -0.499475555682E+03 -0.33494E-04 -0.44534E-05 2016 0.186E-02 0.169E-02 DAV: 8 -0.499475594995E+03 -0.39313E-04 -0.17607E-05 1984 0.112E-02 0.457E-03 DAV: 9 -0.499475618736E+03 -0.23741E-04 -0.37252E-06 1536 0.548E-03 0.272E-03 DAV: 10 -0.499475646666E+03 -0.27930E-04 -0.27857E-06 1408 0.463E-03 0.176E-03 DAV: 11 -0.499475665667E+03 -0.19001E-04 -0.22879E-06 1440 0.377E-03 0.134E-03 DAV: 12 -0.499475682799E+03 -0.17132E-04 -0.18857E-06 1440 0.351E-03 0.113E-03 DAV: 13 -0.499475689562E+03 -0.67636E-05 -0.71812E-07 1504 0.181E-03 452 F= -.50486670E+03 E0= -.50486670E+03 d E =-.107657E-01 curvature: -64.14 expect dE=-0.595E+01 dE for cont linesearch -0.276E-02 ZBRENT: increasing intervall opt : 0.4395 next Energy= -504.871205 (dE=-0.153E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499115703849E+03 0.35998E+00 -0.17394E+02 1792 0.296E+01 0.278E+00 DAV: 2 -0.499481746967E+03 -0.36604E+00 -0.38562E+00 2208 0.405E+00 0.163E+00 DAV: 3 -0.499466799526E+03 0.14947E-01 -0.70258E-02 2272 0.631E-01 0.103E+00 DAV: 4 -0.499464114887E+03 0.26846E-02 -0.50896E-02 2080 0.538E-01 0.412E-01 DAV: 5 -0.499464439364E+03 -0.32448E-03 -0.12710E-02 2336 0.286E-01 0.133E-01 DAV: 6 -0.499464736025E+03 -0.29666E-03 -0.13529E-03 2208 0.845E-02 0.671E-02 DAV: 7 -0.499464837565E+03 -0.10154E-03 -0.26195E-04 2240 0.407E-02 0.323E-02 DAV: 8 -0.499464943275E+03 -0.10571E-03 -0.67721E-05 2176 0.219E-02 0.106E-02 DAV: 9 -0.499465012176E+03 -0.68901E-04 -0.14853E-05 1984 0.110E-02 0.568E-03 DAV: 10 -0.499465079922E+03 -0.67746E-04 -0.65219E-06 1760 0.771E-03 0.351E-03 DAV: 11 -0.499465144400E+03 -0.64478E-04 -0.10386E-05 1952 0.881E-03 0.313E-03 DAV: 12 -0.499465181503E+03 -0.37103E-04 -0.44579E-06 1440 0.610E-03 0.215E-03 DAV: 13 -0.499465198633E+03 -0.17131E-04 -0.19514E-06 1472 0.315E-03 0.181E-03 DAV: 14 -0.499465218894E+03 -0.20260E-04 -0.14228E-06 1440 0.263E-03 0.103E-03 DAV: 15 -0.499465228358E+03 -0.94642E-05 -0.76650E-07 1472 0.165E-03 453 F= -.50486667E+03 E0= -.50486667E+03 d E =-.107379E-01 curvature: ****** expect dE=-0.200E+02 dE for cont linesearch -0.798E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.3027 next Energy= -504.868668 (dE=-0.127E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499357841573E+03 0.10738E+00 -0.56526E+01 1792 0.169E+01 0.180E+00 DAV: 2 -0.499479794263E+03 -0.12195E+00 -0.12855E+00 2176 0.231E+00 0.943E-01 DAV: 3 -0.499474359607E+03 0.54347E-02 -0.24895E-02 2208 0.393E-01 0.565E-01 DAV: 4 -0.499473541411E+03 0.81820E-03 -0.19057E-02 2144 0.335E-01 0.217E-01 DAV: 5 -0.499473488735E+03 0.52676E-04 -0.41413E-03 2272 0.169E-01 0.981E-02 DAV: 6 -0.499473584058E+03 -0.95323E-04 -0.52203E-04 2144 0.510E-02 0.479E-02 DAV: 7 -0.499473619290E+03 -0.35232E-04 -0.69379E-05 2272 0.224E-02 0.190E-02 DAV: 8 -0.499473656845E+03 -0.37555E-04 -0.18407E-05 1888 0.122E-02 0.692E-03 DAV: 9 -0.499473679146E+03 -0.22301E-04 -0.36486E-06 1440 0.563E-03 0.422E-03 DAV: 10 -0.499473714317E+03 -0.35171E-04 -0.36990E-06 1440 0.603E-03 0.233E-03 DAV: 11 -0.499473730202E+03 -0.15885E-04 -0.20204E-06 1536 0.346E-03 0.206E-03 DAV: 12 -0.499473752037E+03 -0.21835E-04 -0.15253E-06 1408 0.356E-03 0.149E-03 DAV: 13 -0.499473763736E+03 -0.11699E-04 -0.91788E-07 1536 0.201E-03 0.119E-03 DAV: 14 -0.499473776816E+03 -0.13080E-04 -0.82179E-07 1472 0.221E-03 0.591E-04 DAV: 15 -0.499473785250E+03 -0.84335E-05 -0.57517E-07 1536 0.131E-03 454 F= -.50486923E+03 E0= -.50486923E+03 d E =-.132965E-01 curvature: -25.89 expect dE=-0.314E+01 dE for cont linesearch -0.609E-04 trial: gam= 0.57470 g(F)= 0.121E+00 g(S)= 0.000E+00 ort = 0.896E-02 (trialstep = 0.765E-01) search vector abs. value= 0.114E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499468506607E+03 0.52702E-02 -0.61059E+00 1792 0.551E+00 0.568E-01 DAV: 2 -0.499481001070E+03 -0.12494E-01 -0.13337E-01 2272 0.747E-01 0.304E-01 DAV: 3 -0.499480434846E+03 0.56622E-03 -0.24876E-03 2272 0.124E-01 0.177E-01 DAV: 4 -0.499480360327E+03 0.74518E-04 -0.17802E-03 2112 0.101E-01 0.633E-02 DAV: 5 -0.499480366292E+03 -0.59642E-05 -0.38133E-04 2176 0.522E-02 0.224E-02 DAV: 6 -0.499480381335E+03 -0.15044E-04 -0.48568E-05 2144 0.158E-02 0.135E-02 DAV: 7 -0.499480389796E+03 -0.84610E-05 -0.58602E-06 1600 0.666E-03 455 F= -.50487814E+03 E0= -.50487814E+03 d E =-.891276E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.008913 1 .order -0.008914 -0.009680 -0.008149 step: 0.3061(harm= 0.4838) dis= 0.03291 next Energy= -504.899832 (dE=-0.306E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499383599811E+03 0.96782E-01 -0.54921E+01 1792 0.165E+01 0.167E+00 DAV: 2 -0.499496390574E+03 -0.11279E+00 -0.11992E+00 2208 0.225E+00 0.914E-01 DAV: 3 -0.499491412414E+03 0.49782E-02 -0.22647E-02 2336 0.367E-01 0.542E-01 DAV: 4 -0.499490701964E+03 0.71045E-03 -0.15167E-02 2112 0.294E-01 0.199E-01 DAV: 5 -0.499490796564E+03 -0.94599E-04 -0.35105E-03 2208 0.156E-01 0.660E-02 DAV: 6 -0.499490905426E+03 -0.10886E-03 -0.41368E-04 2144 0.466E-02 0.411E-02 DAV: 7 -0.499490954816E+03 -0.49390E-04 -0.83776E-05 2144 0.226E-02 0.190E-02 DAV: 8 -0.499491001877E+03 -0.47061E-04 -0.19945E-05 2048 0.110E-02 0.579E-03 DAV: 9 -0.499491030249E+03 -0.28372E-04 -0.29931E-06 1440 0.461E-03 0.316E-03 DAV: 10 -0.499491069406E+03 -0.39157E-04 -0.39131E-06 1504 0.449E-03 0.221E-03 DAV: 11 -0.499491088782E+03 -0.19376E-04 -0.19025E-06 1504 0.316E-03 0.156E-03 DAV: 12 -0.499491106671E+03 -0.17888E-04 -0.17952E-06 1440 0.285E-03 0.187E-03 DAV: 13 -0.499491111374E+03 -0.47033E-05 -0.40556E-07 1536 0.144E-03 456 F= -.50489582E+03 E0= -.50489582E+03 d E =-.265903E-01 curvature: -17.64 expect dE=-0.887E+00 dE for cont linesearch -0.339E-02 ZBRENT: increasing intervall opt : 0.7651 next Energy= -504.889883 (dE=-0.207E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499022317845E+03 0.46879E+00 -0.21884E+02 1792 0.330E+01 0.335E+00 DAV: 2 -0.499491112555E+03 -0.46879E+00 -0.49679E+00 2144 0.455E+00 0.187E+00 DAV: 3 -0.499471267064E+03 0.19845E-01 -0.96629E-02 2336 0.740E-01 0.118E+00 DAV: 4 -0.499467762117E+03 0.35049E-02 -0.63022E-02 2080 0.589E-01 0.473E-01 DAV: 5 -0.499468115598E+03 -0.35348E-03 -0.16369E-02 2272 0.324E-01 0.160E-01 DAV: 6 -0.499468510432E+03 -0.39483E-03 -0.18094E-03 2112 0.969E-02 0.809E-02 DAV: 7 -0.499468639888E+03 -0.12946E-03 -0.60746E-04 2336 0.551E-02 0.374E-02 DAV: 8 -0.499468757948E+03 -0.11806E-03 -0.11121E-04 2112 0.259E-02 0.144E-02 DAV: 9 -0.499468827415E+03 -0.69467E-04 -0.13907E-05 1952 0.963E-03 0.825E-03 DAV: 10 -0.499468917090E+03 -0.89675E-04 -0.10279E-05 1760 0.767E-03 0.494E-03 DAV: 11 -0.499468975696E+03 -0.58606E-04 -0.81837E-06 1824 0.678E-03 0.361E-03 DAV: 12 -0.499469002608E+03 -0.26912E-04 -0.23260E-06 1440 0.358E-03 0.265E-03 DAV: 13 -0.499469044294E+03 -0.41685E-04 -0.45061E-06 1568 0.372E-03 0.189E-03 DAV: 14 -0.499469060947E+03 -0.16653E-04 -0.18135E-06 1536 0.277E-03 0.154E-03 DAV: 15 -0.499469071328E+03 -0.10382E-04 -0.86337E-07 1408 0.176E-03 0.138E-03 DAV: 16 -0.499469076038E+03 -0.47093E-05 -0.35899E-07 1536 0.126E-03 457 F= -.50488717E+03 E0= -.50488717E+03 d E =-.179414E-01 curvature: 30.91 expect dE= 0.711E+01 dE for cont linesearch 0.217E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4637 next Energy= -504.899507 (dE=-0.303E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499290739891E+03 0.17833E+00 -0.93992E+01 1792 0.217E+01 0.263E+00 DAV: 2 -0.499501069701E+03 -0.21033E+00 -0.22505E+00 2176 0.302E+00 0.125E+00 DAV: 3 -0.499491207719E+03 0.98620E-02 -0.46028E-02 2208 0.535E-01 0.728E-01 DAV: 4 -0.499489931747E+03 0.12760E-02 -0.29896E-02 2176 0.408E-01 0.300E-01 DAV: 5 -0.499489875591E+03 0.56157E-04 -0.61363E-03 2304 0.212E-01 0.139E-01 DAV: 6 -0.499490057609E+03 -0.18202E-03 -0.84956E-04 2176 0.661E-02 0.552E-02 DAV: 7 -0.499490114988E+03 -0.57380E-04 -0.14292E-04 2272 0.281E-02 0.263E-02 DAV: 8 -0.499490166764E+03 -0.51776E-04 -0.31816E-05 2144 0.148E-02 0.864E-03 DAV: 9 -0.499490191737E+03 -0.24973E-04 -0.45161E-06 1536 0.632E-03 0.500E-03 DAV: 10 -0.499490242604E+03 -0.50866E-04 -0.53883E-06 1408 0.665E-03 0.313E-03 DAV: 11 -0.499490257976E+03 -0.15373E-04 -0.18667E-06 1536 0.339E-03 0.268E-03 DAV: 12 -0.499490290105E+03 -0.32129E-04 -0.28798E-06 1440 0.431E-03 0.267E-03 DAV: 13 -0.499490304674E+03 -0.14569E-04 -0.90589E-07 1536 0.238E-03 0.199E-03 DAV: 14 -0.499490323127E+03 -0.18452E-04 -0.16376E-06 1504 0.293E-03 0.995E-04 DAV: 15 -0.499490336179E+03 -0.13053E-04 -0.70521E-07 1536 0.162E-03 0.103E-03 DAV: 16 -0.499490340334E+03 -0.41545E-05 -0.21470E-07 1536 0.791E-04 458 F= -.50489977E+03 E0= -.50489977E+03 d E =-.305453E-01 curvature: -5.25 expect dE=-0.390E+00 dE for cont linesearch -0.423E-05 trial: gam= 0.49674 g(F)= 0.743E-01 g(S)= 0.000E+00 ort = 0.303E-02 (trialstep = 0.154E+00) search vector abs. value= 0.289E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499484262100E+03 0.60741E-02 -0.68229E+00 1792 0.578E+00 0.662E-01 DAV: 2 -0.499498340151E+03 -0.14078E-01 -0.15358E-01 2272 0.793E-01 0.352E-01 DAV: 3 -0.499497646853E+03 0.69330E-03 -0.33207E-03 2272 0.138E-01 0.192E-01 DAV: 4 -0.499497500282E+03 0.14657E-03 -0.18973E-03 2176 0.103E-01 0.715E-02 DAV: 5 -0.499497505117E+03 -0.48349E-05 -0.37815E-04 2304 0.493E-02 0.254E-02 DAV: 6 -0.499497517154E+03 -0.12037E-04 -0.44785E-05 2176 0.149E-02 0.142E-02 DAV: 7 -0.499497526136E+03 -0.89819E-05 -0.42454E-06 1536 0.629E-03 459 F= -.50490920E+03 E0= -.50490920E+03 d E =-.942808E-02 trial-energy change: -0.009428 1 .order -0.009433 -0.011667 -0.007200 step: 0.4021(harm= 0.4021) dis= 0.02676 next Energy= -504.915010 (dE=-0.152E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499465384663E+03 0.32132E-01 -0.17731E+01 1792 0.932E+00 0.108E+00 DAV: 2 -0.499502003383E+03 -0.36619E-01 -0.39823E-01 2240 0.128E+00 0.567E-01 DAV: 3 -0.499500118382E+03 0.18850E-02 -0.84886E-03 2272 0.221E-01 0.305E-01 DAV: 4 -0.499499759527E+03 0.35885E-03 -0.46791E-03 2144 0.160E-01 0.115E-01 DAV: 5 -0.499499785794E+03 -0.26267E-04 -0.95954E-04 2432 0.785E-02 0.383E-02 DAV: 6 -0.499499817989E+03 -0.32195E-04 -0.10485E-04 2176 0.228E-02 0.232E-02 DAV: 7 -0.499499844635E+03 -0.26647E-04 -0.14808E-05 1696 0.106E-02 0.838E-03 DAV: 8 -0.499499867413E+03 -0.22777E-04 -0.63457E-06 1536 0.633E-03 0.318E-03 DAV: 9 -0.499499883127E+03 -0.15715E-04 -0.16627E-06 1504 0.306E-03 0.215E-03 DAV: 10 -0.499499907696E+03 -0.24568E-04 -0.20984E-06 1408 0.288E-03 0.107E-03 DAV: 11 -0.499499921383E+03 -0.13687E-04 -0.13161E-06 1536 0.215E-03 0.106E-03 DAV: 12 -0.499499936237E+03 -0.14854E-04 -0.10676E-06 1408 0.197E-03 0.718E-04 DAV: 13 -0.499499941312E+03 -0.50747E-05 -0.42741E-07 1536 0.101E-03 460 F= -.50491517E+03 E0= -.50491517E+03 d E =-.153958E-01 curvature: -7.66 expect dE=-0.364E+00 dE for cont linesearch -0.209E-05 trial: gam= 0.65694 g(F)= 0.475E-01 g(S)= 0.000E+00 ort = 0.888E-03 (trialstep = 0.204E+00) search vector abs. value= 0.130E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499495249381E+03 0.46869E-02 -0.56481E+00 1792 0.525E+00 0.605E-01 DAV: 2 -0.499507215155E+03 -0.11966E-01 -0.13031E-01 2240 0.724E-01 0.312E-01 DAV: 3 -0.499506620083E+03 0.59507E-03 -0.26205E-03 2336 0.120E-01 0.184E-01 DAV: 4 -0.499506493329E+03 0.12675E-03 -0.21206E-03 2176 0.110E-01 0.600E-02 DAV: 5 -0.499506481739E+03 0.11590E-04 -0.38077E-04 2144 0.506E-02 0.290E-02 DAV: 6 -0.499506493062E+03 -0.11323E-04 -0.75418E-05 2144 0.182E-02 0.138E-02 DAV: 7 -0.499506497050E+03 -0.39884E-05 -0.49706E-06 1440 0.668E-03 461 F= -.50492371E+03 E0= -.50492371E+03 d E =-.854224E-02 trial-energy change: -0.008542 1 .order -0.008510 -0.009787 -0.007233 step: 0.7801(harm= 0.7801) dis= 0.03442 next Energy= -504.933922 (dE=-0.188E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499421262493E+03 0.85231E-01 -0.45284E+01 1792 0.149E+01 0.172E+00 DAV: 2 -0.499516949632E+03 -0.95687E-01 -0.10389E+00 2144 0.206E+00 0.863E-01 DAV: 3 -0.499512642692E+03 0.43069E-02 -0.22590E-02 2304 0.347E-01 0.498E-01 DAV: 4 -0.499511714010E+03 0.92868E-03 -0.17424E-02 2112 0.311E-01 0.180E-01 DAV: 5 -0.499511586020E+03 0.12799E-03 -0.32405E-03 2272 0.143E-01 0.821E-02 DAV: 6 -0.499511668342E+03 -0.82322E-04 -0.61238E-04 2144 0.517E-02 0.401E-02 DAV: 7 -0.499511693986E+03 -0.25644E-04 -0.36366E-05 2176 0.175E-02 0.219E-02 DAV: 8 -0.499511731842E+03 -0.37856E-04 -0.21843E-05 1888 0.115E-02 0.717E-03 DAV: 9 -0.499511748618E+03 -0.16776E-04 -0.30166E-06 1536 0.464E-03 0.360E-03 DAV: 10 -0.499511769260E+03 -0.20642E-04 -0.16692E-06 1408 0.290E-03 0.191E-03 DAV: 11 -0.499511786829E+03 -0.17569E-04 -0.15622E-06 1536 0.293E-03 0.105E-03 DAV: 12 -0.499511803901E+03 -0.17072E-04 -0.16658E-06 1408 0.290E-03 0.135E-03 DAV: 13 -0.499511809358E+03 -0.54565E-05 -0.43875E-07 1536 0.139E-03 462 F= -.50493443E+03 E0= -.50493443E+03 d E =-.192566E-01 curvature: -10.51 expect dE=-0.670E+00 dE for cont linesearch -0.568E-05 trial: gam= 1.32332 g(F)= 0.638E-01 g(S)= 0.000E+00 ort = 0.837E-03 (trialstep = 0.177E+00) search vector abs. value= 0.233E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499503659688E+03 0.81442E-02 -0.75900E+00 1792 0.604E+00 0.608E-01 DAV: 2 -0.499520029673E+03 -0.16370E-01 -0.17885E-01 2240 0.844E-01 0.361E-01 DAV: 3 -0.499519279506E+03 0.75017E-03 -0.41285E-03 2368 0.146E-01 0.206E-01 DAV: 4 -0.499519098037E+03 0.18147E-03 -0.21869E-03 2144 0.106E-01 0.863E-02 DAV: 5 -0.499519103225E+03 -0.51882E-05 -0.46376E-04 2336 0.555E-02 0.289E-02 DAV: 6 -0.499519118372E+03 -0.15146E-04 -0.55720E-05 2176 0.169E-02 0.145E-02 DAV: 7 -0.499519125275E+03 -0.69038E-05 -0.91388E-06 1536 0.816E-03 463 F= -.50494402E+03 E0= -.50494402E+03 d E =-.959257E-02 trial-energy change: -0.009593 1 .order -0.009593 -0.011478 -0.007708 step: 0.5387(harm= 0.5387) dis= 0.03365 next Energy= -504.951898 (dE=-0.175E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499457214745E+03 0.61904E-01 -0.31698E+01 1792 0.124E+01 0.124E+00 DAV: 2 -0.499526029090E+03 -0.68814E-01 -0.75186E-01 2272 0.173E+00 0.731E-01 DAV: 3 -0.499522833819E+03 0.31953E-02 -0.17217E-02 2336 0.300E-01 0.419E-01 DAV: 4 -0.499522132648E+03 0.70117E-03 -0.93284E-03 2144 0.214E-01 0.182E-01 DAV: 5 -0.499522142911E+03 -0.10263E-04 -0.21025E-03 2368 0.117E-01 0.587E-02 DAV: 6 -0.499522206256E+03 -0.63345E-04 -0.26101E-04 2144 0.366E-02 0.298E-02 DAV: 7 -0.499522229928E+03 -0.23672E-04 -0.54134E-05 2208 0.179E-02 0.142E-02 DAV: 8 -0.499522251489E+03 -0.21561E-04 -0.12924E-05 1824 0.994E-03 0.405E-03 DAV: 9 -0.499522263423E+03 -0.11935E-04 -0.28897E-06 1504 0.484E-03 0.227E-03 DAV: 10 -0.499522277545E+03 -0.14122E-04 -0.16350E-06 1408 0.393E-03 0.140E-03 DAV: 11 -0.499522287977E+03 -0.10432E-04 -0.13558E-06 1536 0.336E-03 0.937E-04 DAV: 12 -0.499522296877E+03 -0.88999E-05 -0.11955E-06 1440 0.315E-03 464 F= -.50495161E+03 E0= -.50495161E+03 d E =-.171829E-01 curvature: -9.69 expect dE=-0.399E+00 dE for cont linesearch -0.224E-04 trial: gam= 0.61804 g(F)= 0.411E-01 g(S)= 0.000E+00 ort =-0.232E-02 (trialstep = 0.249E+00) search vector abs. value= 0.930E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499514036515E+03 0.82515E-02 -0.70683E+00 1792 0.579E+00 0.617E-01 DAV: 2 -0.499529149347E+03 -0.15113E-01 -0.16625E-01 2272 0.803E-01 0.327E-01 DAV: 3 -0.499528273875E+03 0.87547E-03 -0.36582E-03 2272 0.144E-01 0.203E-01 DAV: 4 -0.499528061968E+03 0.21191E-03 -0.42639E-03 2144 0.152E-01 0.885E-02 DAV: 5 -0.499527981883E+03 0.80085E-04 -0.88182E-04 2304 0.701E-02 0.404E-02 DAV: 6 -0.499527980326E+03 0.15574E-05 -0.15165E-04 2176 0.249E-02 0.189E-02 DAV: 7 -0.499527980563E+03 -0.23720E-06 -0.11893E-05 1856 0.832E-03 465 F= -.50495928E+03 E0= -.50495928E+03 d E =-.767270E-02 trial-energy change: -0.007673 1 .order -0.007725 -0.009897 -0.005553 step: 0.6409(harm= 0.5680) dis= 0.02561 next Energy= -504.963441 (dE=-0.118E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499493481307E+03 0.34499E-01 -0.17436E+01 1792 0.910E+00 0.961E-01 DAV: 2 -0.499530902321E+03 -0.37421E-01 -0.41128E-01 2240 0.126E+00 0.517E-01 DAV: 3 -0.499528716094E+03 0.21862E-02 -0.89389E-03 2304 0.224E-01 0.327E-01 DAV: 4 -0.499528138376E+03 0.57772E-03 -0.10143E-02 2144 0.235E-01 0.139E-01 DAV: 5 -0.499527958876E+03 0.17950E-03 -0.21572E-03 2304 0.110E-01 0.600E-02 DAV: 6 -0.499527964010E+03 -0.51343E-05 -0.34319E-04 2144 0.374E-02 0.298E-02 DAV: 7 -0.499527966618E+03 -0.26074E-05 -0.25305E-05 2080 0.126E-02 466 F= -.50496226E+03 E0= -.50496226E+03 d E =-.106478E-01 curvature: -6.30 expect dE=-0.232E+00 dE for cont linesearch -0.295E-03 trial: gam= 0.89770 g(F)= 0.368E-01 g(S)= 0.000E+00 ort =-0.660E-02 (trialstep = 0.328E+00) search vector abs. value= 0.774E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499511787699E+03 0.16176E-01 -0.10511E+01 1792 0.702E+00 0.722E-01 DAV: 2 -0.499534791413E+03 -0.23004E-01 -0.25464E-01 2272 0.984E-01 0.404E-01 DAV: 3 -0.499533572703E+03 0.12187E-02 -0.59904E-03 2272 0.178E-01 0.248E-01 DAV: 4 -0.499533271060E+03 0.30164E-03 -0.53392E-03 2176 0.159E-01 0.108E-01 DAV: 5 -0.499533194839E+03 0.76221E-04 -0.10181E-03 2304 0.787E-02 0.421E-02 DAV: 6 -0.499533223539E+03 -0.28701E-04 -0.17651E-04 2112 0.274E-02 0.209E-02 DAV: 7 -0.499533232277E+03 -0.87375E-05 -0.11606E-05 1824 0.849E-03 467 F= -.50496993E+03 E0= -.50496993E+03 d E =-.767316E-02 trial-energy change: -0.007673 1 .order -0.007571 -0.010121 -0.005020 step: 0.5924(harm= 0.6500) dis= 0.02056 next Energy= -504.972013 (dE=-0.976E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499519808822E+03 0.13415E-01 -0.68636E+00 1792 0.567E+00 0.589E-01 DAV: 2 -0.499534819728E+03 -0.15011E-01 -0.16629E-01 2272 0.796E-01 0.327E-01 DAV: 3 -0.499534013569E+03 0.80616E-03 -0.39527E-03 2304 0.145E-01 0.199E-01 DAV: 4 -0.499533816999E+03 0.19657E-03 -0.33623E-03 2176 0.127E-01 0.851E-02 DAV: 5 -0.499533771603E+03 0.45396E-04 -0.65057E-04 2272 0.634E-02 0.333E-02 DAV: 6 -0.499533791342E+03 -0.19739E-04 -0.10785E-04 2112 0.216E-02 0.167E-02 DAV: 7 -0.499533797533E+03 -0.61909E-05 -0.65342E-06 1568 0.675E-03 468 F= -.50497237E+03 E0= -.50497237E+03 d E =-.101172E-01 curvature: -7.89 expect dE=-0.213E+00 dE for cont linesearch -0.486E-04 trial: gam= 0.32941 g(F)= 0.270E-01 g(S)= 0.000E+00 ort = 0.218E-02 (trialstep = 0.381E+00) search vector abs. value= 0.112E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499535755953E+03 -0.19646E-02 -0.21100E+00 1792 0.313E+00 0.558E-01 DAV: 2 -0.499540551709E+03 -0.47958E-02 -0.58957E-02 2272 0.475E-01 0.323E-01 DAV: 3 -0.499540113468E+03 0.43824E-03 -0.20419E-03 2336 0.106E-01 0.155E-01 DAV: 4 -0.499540058198E+03 0.55271E-04 -0.79522E-04 2112 0.620E-02 0.631E-02 DAV: 5 -0.499540051900E+03 0.62974E-05 -0.16094E-04 2400 0.349E-02 0.171E-02 DAV: 6 -0.499540056970E+03 -0.50695E-05 -0.24662E-05 2176 0.108E-02 469 F= -.50497921E+03 E0= -.50497921E+03 d E =-.684006E-02 trial-energy change: -0.006840 1 .order -0.006796 -0.010541 -0.003052 step: 0.5284(harm= 0.5356) dis= 0.00685 next Energy= -504.979810 (dE=-0.744E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499539798621E+03 0.25328E-03 -0.31901E-01 1856 0.122E+00 0.212E-01 DAV: 2 -0.499540530233E+03 -0.73161E-03 -0.90408E-03 2208 0.186E-01 0.125E-01 DAV: 3 -0.499540465177E+03 0.65055E-04 -0.30391E-04 2336 0.405E-02 0.623E-02 DAV: 4 -0.499540457874E+03 0.73033E-05 -0.12412E-04 2048 0.248E-02 0.259E-02 DAV: 5 -0.499540459130E+03 -0.12555E-05 -0.24026E-05 2048 0.142E-02 470 F= -.50497984E+03 E0= -.50497984E+03 d E =-.746820E-02 curvature: -1.09 expect dE=-0.255E-01 dE for cont linesearch -0.755E-06 trial: gam= 0.91695 g(F)= 0.235E-01 g(S)= 0.000E+00 ort = 0.280E-03 (trialstep = 0.389E+00) search vector abs. value= 0.119E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499540609675E+03 -0.15180E-03 -0.28650E+00 1792 0.368E+00 0.697E-01 DAV: 2 -0.499547071872E+03 -0.64622E-02 -0.74355E-02 2304 0.527E-01 0.311E-01 DAV: 3 -0.499546419185E+03 0.65269E-03 -0.20112E-03 2304 0.108E-01 0.167E-01 DAV: 4 -0.499546328400E+03 0.90785E-04 -0.14504E-03 2144 0.844E-02 0.465E-02 DAV: 5 -0.499546311371E+03 0.17029E-04 -0.22511E-04 2208 0.380E-02 0.272E-02 DAV: 6 -0.499546313956E+03 -0.25849E-05 -0.41119E-05 2144 0.134E-02 471 F= -.50498636E+03 E0= -.50498636E+03 d E =-.651622E-02 trial-energy change: -0.006516 1 .order -0.006457 -0.009241 -0.003673 step: 0.6217(harm= 0.6456) dis= 0.00797 next Energy= -504.987471 (dE=-0.763E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499545122057E+03 0.11893E-02 -0.10272E+00 1792 0.220E+00 0.419E-01 DAV: 2 -0.499547462772E+03 -0.23407E-02 -0.26965E-02 2304 0.317E-01 0.189E-01 DAV: 3 -0.499547230862E+03 0.23191E-03 -0.72457E-04 2304 0.647E-02 0.103E-01 DAV: 4 -0.499547199108E+03 0.31754E-04 -0.53791E-04 2112 0.516E-02 0.288E-02 DAV: 5 -0.499547192574E+03 0.65332E-05 -0.85454E-05 2208 0.234E-02 472 F= -.50498763E+03 E0= -.50498763E+03 d E =-.778871E-02 curvature: -1.60 expect dE=-0.467E-01 dE for cont linesearch -0.224E-04 trial: gam= 1.16945 g(F)= 0.293E-01 g(S)= 0.000E+00 ort = 0.129E-02 (trialstep = 0.266E+00) search vector abs. value= 0.194E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499548942363E+03 -0.17433E-02 -0.19848E+00 1792 0.313E+00 0.385E-01 DAV: 2 -0.499553344103E+03 -0.44017E-02 -0.50873E-02 2272 0.453E-01 0.200E-01 DAV: 3 -0.499552981235E+03 0.36287E-03 -0.13934E-03 2304 0.934E-02 0.104E-01 DAV: 4 -0.499552923104E+03 0.58132E-04 -0.68167E-04 2176 0.589E-02 0.443E-02 DAV: 5 -0.499552917176E+03 0.59277E-05 -0.14994E-04 2432 0.326E-02 0.154E-02 DAV: 6 -0.499552917390E+03 -0.21350E-06 -0.23507E-05 2144 0.109E-02 473 F= -.50499433E+03 E0= -.50499433E+03 d E =-.669808E-02 trial-energy change: -0.006698 1 .order -0.006705 -0.008171 -0.005239 step: 0.7402(harm= 0.7402) dis= 0.01233 next Energy= -504.999017 (dE=-0.114E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499543270456E+03 0.96467E-02 -0.63425E+00 1792 0.560E+00 0.688E-01 DAV: 2 -0.499557251961E+03 -0.13982E-01 -0.16196E-01 2304 0.810E-01 0.361E-01 DAV: 3 -0.499556084623E+03 0.11673E-02 -0.43809E-03 2304 0.165E-01 0.188E-01 DAV: 4 -0.499555874233E+03 0.21039E-03 -0.21611E-03 2176 0.105E-01 0.794E-02 DAV: 5 -0.499555852101E+03 0.22132E-04 -0.46694E-04 2432 0.578E-02 0.273E-02 DAV: 6 -0.499555853039E+03 -0.93781E-06 -0.73401E-05 2272 0.193E-02 474 F= -.50499899E+03 E0= -.50499899E+03 d E =-.113556E-01 curvature: -2.34 expect dE=-0.719E-01 dE for cont linesearch -0.704E-07 trial: gam= 1.15142 g(F)= 0.307E-01 g(S)= 0.000E+00 ort =-0.765E-04 (trialstep = 0.243E+00) search vector abs. value= 0.288E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499555389515E+03 0.46259E-03 -0.24440E+00 1792 0.340E+00 0.406E-01 DAV: 2 -0.499560909303E+03 -0.55198E-02 -0.63212E-02 2304 0.489E-01 0.273E-01 DAV: 3 -0.499560444312E+03 0.46499E-03 -0.14274E-03 2304 0.927E-02 0.175E-01 DAV: 4 -0.499560325538E+03 0.11877E-03 -0.16719E-03 2176 0.946E-02 0.517E-02 DAV: 5 -0.499560305795E+03 0.19744E-04 -0.32708E-04 2272 0.458E-02 0.234E-02 DAV: 6 -0.499560307484E+03 -0.16890E-05 -0.37747E-05 2112 0.135E-02 475 F= -.50500479E+03 E0= -.50500479E+03 d E =-.580499E-02 trial-energy change: -0.005805 1 .order -0.005760 -0.007447 -0.004072 step: 0.4952(harm= 0.5365) dis= 0.01062 next Energy= -505.006954 (dE=-0.797E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499556106236E+03 0.41996E-02 -0.26266E+00 1792 0.353E+00 0.422E-01 DAV: 2 -0.499562060225E+03 -0.59540E-02 -0.68099E-02 2304 0.508E-01 0.284E-01 DAV: 3 -0.499561560519E+03 0.49971E-03 -0.15355E-03 2368 0.964E-02 0.182E-01 DAV: 4 -0.499561433438E+03 0.12708E-03 -0.17977E-03 2176 0.984E-02 0.538E-02 DAV: 5 -0.499561411176E+03 0.22261E-04 -0.35453E-04 2272 0.479E-02 0.240E-02 DAV: 6 -0.499561412588E+03 -0.14114E-05 -0.40311E-05 2112 0.140E-02 476 F= -.50500729E+03 E0= -.50500729E+03 d E =-.830045E-02 curvature: -2.47 expect dE=-0.381E-01 dE for cont linesearch -0.539E-04 trial: gam= 0.35383 g(F)= 0.154E-01 g(S)= 0.000E+00 ort = 0.251E-02 (trialstep = 0.294E+00) search vector abs. value= 0.532E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499563422707E+03 -0.20115E-02 -0.64521E-01 1792 0.182E+00 0.250E-01 DAV: 2 -0.499564847149E+03 -0.14244E-02 -0.16663E-02 2208 0.267E-01 0.113E-01 DAV: 3 -0.499564721035E+03 0.12611E-03 -0.41331E-04 2304 0.526E-02 0.608E-02 DAV: 4 -0.499564700652E+03 0.20383E-04 -0.25321E-04 2144 0.381E-02 0.224E-02 DAV: 5 -0.499564699668E+03 0.98431E-06 -0.44657E-05 2240 0.178E-02 477 F= -.50501121E+03 E0= -.50501121E+03 d E =-.392187E-02 trial-energy change: -0.003922 1 .order -0.003918 -0.004774 -0.003061 step: 0.8183(harm= 0.8183) dis= 0.00677 next Energy= -505.013942 (dE=-0.665E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499562131335E+03 0.25693E-02 -0.20569E+00 1792 0.324E+00 0.446E-01 DAV: 2 -0.499566648343E+03 -0.45170E-02 -0.52730E-02 2304 0.475E-01 0.202E-01 DAV: 3 -0.499566241159E+03 0.40718E-03 -0.13153E-03 2304 0.943E-02 0.108E-01 DAV: 4 -0.499566171662E+03 0.69497E-04 -0.79885E-04 2176 0.678E-02 0.397E-02 DAV: 5 -0.499566166830E+03 0.48324E-05 -0.14136E-04 2176 0.320E-02 0.163E-02 DAV: 6 -0.499566169169E+03 -0.23387E-05 -0.17954E-05 2016 0.944E-03 478 F= -.50501381E+03 E0= -.50501381E+03 d E =-.651900E-02 curvature: -1.34 expect dE=-0.361E-01 dE for cont linesearch -0.719E-05 trial: gam= 1.88340 g(F)= 0.270E-01 g(S)= 0.000E+00 ort =-0.534E-03 (trialstep = 0.992E-01) search vector abs. value= 0.214E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499567702310E+03 -0.15355E-02 -0.24131E-01 1856 0.111E+00 0.127E-01 DAV: 2 -0.499568237466E+03 -0.53516E-03 -0.61357E-03 2304 0.160E-01 0.753E-02 DAV: 3 -0.499568198093E+03 0.39373E-04 -0.15717E-04 2304 0.321E-02 0.400E-02 DAV: 4 -0.499568193389E+03 0.47039E-05 -0.76795E-05 2048 0.202E-02 479 F= -.50501619E+03 E0= -.50501619E+03 d E =-.238798E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002388 1 .order -0.002345 -0.002575 -0.002115 step: 0.3969(harm= 0.5550) dis= 0.00714 next Energy= -505.021008 (dE=-0.720E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499567536269E+03 0.66182E-03 -0.21681E+00 1792 0.331E+00 0.391E-01 DAV: 2 -0.499572324887E+03 -0.47886E-02 -0.54973E-02 2272 0.479E-01 0.230E-01 DAV: 3 -0.499571944936E+03 0.37995E-03 -0.14910E-03 2304 0.992E-02 0.119E-01 DAV: 4 -0.499571895546E+03 0.49390E-04 -0.69202E-04 2176 0.604E-02 0.465E-02 DAV: 5 -0.499571894066E+03 0.14797E-05 -0.12656E-04 2336 0.335E-02 0.135E-02 DAV: 6 -0.499571895853E+03 -0.17874E-05 -0.19038E-05 2048 0.105E-02 480 F= -.50502098E+03 E0= -.50502098E+03 d E =-.717128E-02 curvature: -2.01 expect dE=-0.351E-01 dE for cont linesearch -0.953E-03 ZBRENT: increasing intervall opt : 0.9923 next Energy= -505.020274 (dE=-0.647E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499551290178E+03 0.20604E-01 -0.86780E+00 1792 0.663E+00 0.789E-01 DAV: 2 -0.499570277344E+03 -0.18987E-01 -0.21771E-01 2240 0.957E-01 0.449E-01 DAV: 3 -0.499568909223E+03 0.13681E-02 -0.57332E-03 2272 0.197E-01 0.233E-01 DAV: 4 -0.499568721032E+03 0.18819E-03 -0.33291E-03 2176 0.130E-01 0.960E-02 DAV: 5 -0.499568683550E+03 0.37482E-04 -0.70202E-04 2400 0.727E-02 0.318E-02 DAV: 6 -0.499568694096E+03 -0.10546E-04 -0.94626E-05 2176 0.220E-02 0.182E-02 DAV: 7 -0.499568693790E+03 0.30513E-06 -0.18739E-05 1824 0.114E-02 481 F= -.50501989E+03 E0= -.50501989E+03 d E =-.608726E-02 curvature: 1.49 expect dE= 0.101E+00 dE for cont linesearch 0.129E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6501 next Energy= -505.022252 (dE=-0.845E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499566487823E+03 0.22063E-02 -0.28643E+00 1792 0.380E+00 0.433E-01 DAV: 2 -0.499572827924E+03 -0.63401E-02 -0.72909E-02 2304 0.551E-01 0.268E-01 DAV: 3 -0.499572345097E+03 0.48283E-03 -0.18514E-03 2304 0.109E-01 0.148E-01 DAV: 4 -0.499572264941E+03 0.80157E-04 -0.97407E-04 2144 0.719E-02 0.582E-02 DAV: 5 -0.499572266387E+03 -0.14468E-05 -0.17325E-04 2400 0.391E-02 0.159E-02 DAV: 6 -0.499572269828E+03 -0.34407E-05 -0.25557E-05 2048 0.121E-02 482 F= -.50502226E+03 E0= -.50502226E+03 d E =-.845262E-02 curvature: -1.47 expect dE=-0.432E-01 dE for cont linesearch -0.693E-08 trial: gam= 0.89877 g(F)= 0.294E-01 g(S)= 0.000E+00 ort = 0.317E-04 (trialstep = 0.209E+00) search vector abs. value= 0.202E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499574693418E+03 -0.24270E-02 -0.10174E+00 1792 0.231E+00 0.286E-01 DAV: 2 -0.499576845680E+03 -0.21523E-02 -0.24231E-02 2304 0.324E-01 0.133E-01 DAV: 3 -0.499576640188E+03 0.20549E-03 -0.62085E-04 2304 0.657E-02 0.723E-02 DAV: 4 -0.499576609834E+03 0.30354E-04 -0.38735E-04 2176 0.479E-02 0.275E-02 DAV: 5 -0.499576607429E+03 0.24049E-05 -0.76074E-05 2272 0.241E-02 483 F= -.50502710E+03 E0= -.50502710E+03 d E =-.483718E-02 trial-energy change: -0.004837 1 .order -0.004860 -0.006155 -0.003566 step: 0.4978(harm= 0.4978) dis= 0.00901 next Energy= -505.029575 (dE=-0.732E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499574663052E+03 0.19468E-02 -0.19306E+00 1792 0.319E+00 0.399E-01 DAV: 2 -0.499578767422E+03 -0.41044E-02 -0.46107E-02 2272 0.447E-01 0.182E-01 DAV: 3 -0.499578387935E+03 0.37949E-03 -0.11588E-03 2304 0.901E-02 0.991E-02 DAV: 4 -0.499578330129E+03 0.57805E-04 -0.71697E-04 2144 0.655E-02 0.379E-02 DAV: 5 -0.499578324816E+03 0.53137E-05 -0.14326E-04 2272 0.332E-02 0.142E-02 DAV: 6 -0.499578326101E+03 -0.12850E-05 -0.16254E-05 1984 0.946E-03 484 F= -.50502949E+03 E0= -.50502949E+03 d E =-.722930E-02 curvature: -1.71 expect dE=-0.294E-01 dE for cont linesearch -0.537E-06 trial: gam= 0.61329 g(F)= 0.172E-01 g(S)= 0.000E+00 ort =-0.252E-03 (trialstep = 0.267E+00) search vector abs. value= 0.929E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499580331871E+03 -0.20071E-02 -0.75884E-01 1792 0.203E+00 0.256E-01 DAV: 2 -0.499581894939E+03 -0.15631E-02 -0.18487E-02 2304 0.295E-01 0.166E-01 DAV: 3 -0.499581769520E+03 0.12542E-03 -0.46909E-04 2304 0.568E-02 0.947E-02 DAV: 4 -0.499581744607E+03 0.24913E-04 -0.28160E-04 2112 0.412E-02 0.328E-02 DAV: 5 -0.499581745323E+03 -0.71625E-06 -0.49114E-05 2272 0.207E-02 485 F= -.50503323E+03 E0= -.50503323E+03 d E =-.374019E-02 trial-energy change: -0.003740 1 .order -0.003734 -0.004544 -0.002923 step: 0.7488(harm= 0.7488) dis= 0.00968 next Energy= -505.035859 (dE=-0.637E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499579203803E+03 0.25408E-02 -0.24663E+00 1792 0.367E+00 0.461E-01 DAV: 2 -0.499584299746E+03 -0.50959E-02 -0.60173E-02 2304 0.532E-01 0.303E-01 DAV: 3 -0.499583894740E+03 0.40501E-03 -0.15097E-03 2336 0.102E-01 0.174E-01 DAV: 4 -0.499583810352E+03 0.84387E-04 -0.92570E-04 2144 0.747E-02 0.599E-02 DAV: 5 -0.499583811357E+03 -0.10047E-05 -0.16120E-04 2272 0.375E-02 0.189E-02 DAV: 6 -0.499583813350E+03 -0.19925E-05 -0.24273E-05 1920 0.121E-02 486 F= -.50503587E+03 E0= -.50503587E+03 d E =-.637899E-02 curvature: -2.04 expect dE=-0.620E-01 dE for cont linesearch -0.170E-06 trial: gam= 1.75913 g(F)= 0.303E-01 g(S)= 0.000E+00 ort =-0.879E-04 (trialstep = 0.106E+00) search vector abs. value= 0.317E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499585867306E+03 -0.20559E-02 -0.41421E-01 1792 0.149E+00 0.159E-01 DAV: 2 -0.499586702307E+03 -0.83500E-03 -0.93970E-03 2272 0.208E-01 0.864E-02 DAV: 3 -0.499586648878E+03 0.53429E-04 -0.17197E-04 2304 0.340E-02 0.526E-02 DAV: 4 -0.499586638627E+03 0.10251E-04 -0.16841E-04 2176 0.316E-02 0.175E-02 DAV: 5 -0.499586638319E+03 0.30792E-06 -0.31249E-05 2272 0.150E-02 487 F= -.50503892E+03 E0= -.50503892E+03 d E =-.305130E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003051 1 .order -0.003049 -0.003210 -0.002888 step: 0.4253(harm= 1.0596) dis= 0.00991 next Energy= -505.051862 (dE=-0.160E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499586226479E+03 0.41215E-03 -0.37175E+00 1792 0.447E+00 0.475E-01 DAV: 2 -0.499593693705E+03 -0.74672E-02 -0.83996E-02 2304 0.620E-01 0.261E-01 DAV: 3 -0.499593210360E+03 0.48335E-03 -0.15420E-03 2304 0.102E-01 0.161E-01 DAV: 4 -0.499593102814E+03 0.10755E-03 -0.15282E-03 2304 0.956E-02 0.532E-02 DAV: 5 -0.499593093100E+03 0.97137E-05 -0.28452E-04 2112 0.457E-02 0.239E-02 DAV: 6 -0.499593099530E+03 -0.64292E-05 -0.45118E-05 2048 0.154E-02 488 F= -.50504606E+03 E0= -.50504606E+03 d E =-.101907E-01 curvature: -3.11 expect dE=-0.559E-01 dE for cont linesearch -0.293E-02 ZBRENT: increasing intervall opt : 1.0633 next Energy= -505.050804 (dE=-0.149E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499569384159E+03 0.23709E-01 -0.14877E+01 1792 0.894E+00 0.950E-01 DAV: 2 -0.499599392502E+03 -0.30008E-01 -0.33784E-01 2304 0.124E+00 0.527E-01 DAV: 3 -0.499597443818E+03 0.19487E-02 -0.62361E-03 2400 0.204E-01 0.330E-01 DAV: 4 -0.499596964481E+03 0.47934E-03 -0.61464E-03 2208 0.192E-01 0.109E-01 DAV: 5 -0.499596927560E+03 0.36921E-04 -0.11375E-03 2112 0.921E-02 0.490E-02 DAV: 6 -0.499596952225E+03 -0.24664E-04 -0.18278E-04 2176 0.311E-02 0.257E-02 DAV: 7 -0.499596952423E+03 -0.19802E-06 -0.13725E-05 1536 0.122E-02 489 F= -.50505128E+03 E0= -.50505128E+03 d E =-.154156E-01 curvature: -5.03 expect dE=-0.241E+00 dE for cont linesearch -0.344E-04 trial: gam= 1.59879 g(F)= 0.479E-01 g(S)= 0.000E+00 ort =-0.147E-02 (trialstep = 0.111E+00) search vector abs. value= 0.855E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499599204171E+03 -0.22519E-02 -0.10932E+00 1792 0.242E+00 0.249E-01 DAV: 2 -0.499601384849E+03 -0.21807E-02 -0.24094E-02 2304 0.332E-01 0.144E-01 DAV: 3 -0.499601242546E+03 0.14230E-03 -0.45188E-04 2336 0.585E-02 0.846E-02 DAV: 4 -0.499601219671E+03 0.22875E-04 -0.34352E-04 2144 0.459E-02 0.275E-02 DAV: 5 -0.499601221929E+03 -0.22580E-05 -0.59457E-05 2176 0.224E-02 490 F= -.50505582E+03 E0= -.50505582E+03 d E =-.453317E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004533 1 .order -0.004514 -0.005032 -0.003995 step: 0.4424(harm= 0.5366) dis= 0.01835 next Energy= -505.063492 (dE=-0.122E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499589455894E+03 0.11764E-01 -0.98183E+00 1792 0.726E+00 0.759E-01 DAV: 2 -0.499608991507E+03 -0.19536E-01 -0.21484E-01 2304 0.991E-01 0.430E-01 DAV: 3 -0.499607723026E+03 0.12685E-02 -0.40368E-03 2336 0.176E-01 0.248E-01 DAV: 4 -0.499607512881E+03 0.21014E-03 -0.29648E-03 2144 0.134E-01 0.804E-02 DAV: 5 -0.499607517779E+03 -0.48978E-05 -0.51664E-04 2272 0.660E-02 0.296E-02 DAV: 6 -0.499607530356E+03 -0.12577E-04 -0.72314E-05 2112 0.197E-02 0.195E-02 DAV: 7 -0.499607535537E+03 -0.51808E-05 -0.70318E-06 1408 0.846E-03 491 F= -.50506296E+03 E0= -.50506296E+03 d E =-.116770E-01 curvature: -4.79 expect dE=-0.104E+00 dE for cont linesearch -0.290E-03 ZBRENT: extrapolating opt : 0.5249 next Energy= -505.063257 (dE=-0.120E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499606496275E+03 0.10341E-02 -0.60775E-01 1792 0.181E+00 0.185E-01 DAV: 2 -0.499607706088E+03 -0.12098E-02 -0.13374E-02 2272 0.247E-01 0.108E-01 DAV: 3 -0.499607627234E+03 0.78854E-04 -0.24925E-04 2336 0.434E-02 0.633E-02 DAV: 4 -0.499607615835E+03 0.11399E-04 -0.19190E-04 2080 0.344E-02 0.206E-02 DAV: 5 -0.499607618140E+03 -0.23050E-05 -0.33610E-05 2208 0.167E-02 492 F= -.50506326E+03 E0= -.50506326E+03 d E =-.119767E-01 curvature: -4.90 expect dE=-0.137E+00 dE for cont linesearch -0.130E-07 trial: gam= 0.53173 g(F)= 0.280E-01 g(S)= 0.000E+00 ort =-0.476E-04 (trialstep = 0.193E+00) search vector abs. value= 0.270E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499610516298E+03 -0.29005E-02 -0.10262E+00 1792 0.236E+00 0.291E-01 DAV: 2 -0.499612516072E+03 -0.19998E-02 -0.21608E-02 2112 0.320E-01 0.166E-01 DAV: 3 -0.499612398667E+03 0.11740E-03 -0.41094E-04 2208 0.544E-02 0.992E-02 DAV: 4 -0.499612382781E+03 0.15886E-04 -0.40553E-04 2176 0.508E-02 0.257E-02 DAV: 5 -0.499612377204E+03 0.55777E-05 -0.87708E-05 2304 0.251E-02 493 F= -.50506797E+03 E0= -.50506797E+03 d E =-.471002E-02 trial-energy change: -0.004710 1 .order -0.004703 -0.005415 -0.003992 step: 0.7361(harm= 0.7361) dis= 0.01874 next Energy= -505.073561 (dE=-0.103E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499603608221E+03 0.87746E-02 -0.80740E+00 1792 0.662E+00 0.825E-01 DAV: 2 -0.499619292345E+03 -0.15684E-01 -0.16915E-01 2176 0.896E-01 0.463E-01 DAV: 3 -0.499618326486E+03 0.96586E-03 -0.32231E-03 2176 0.154E-01 0.271E-01 DAV: 4 -0.499618174910E+03 0.15158E-03 -0.30948E-03 2176 0.140E-01 0.708E-02 DAV: 5 -0.499618130003E+03 0.44908E-04 -0.66962E-04 2240 0.697E-02 0.366E-02 DAV: 6 -0.499618137703E+03 -0.76996E-05 -0.11446E-04 2144 0.235E-02 0.198E-02 DAV: 7 -0.499618137088E+03 0.61402E-06 -0.74934E-06 1472 0.101E-02 494 F= -.50507367E+03 E0= -.50507367E+03 d E =-.104132E-01 curvature: -3.54 expect dE=-0.120E+00 dE for cont linesearch -0.169E-05 trial: gam= 1.21892 g(F)= 0.337E-01 g(S)= 0.000E+00 ort = 0.359E-03 (trialstep = 0.187E+00) search vector abs. value= 0.435E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499620927618E+03 -0.27899E-02 -0.15015E+00 1792 0.286E+00 0.330E-01 DAV: 2 -0.499623807369E+03 -0.28798E-02 -0.31015E-02 2112 0.387E-01 0.153E-01 DAV: 3 -0.499623659536E+03 0.14783E-03 -0.54722E-04 2176 0.641E-02 0.806E-02 DAV: 4 -0.499623629513E+03 0.30024E-04 -0.34571E-04 2144 0.485E-02 0.268E-02 DAV: 5 -0.499623629774E+03 -0.26145E-06 -0.64350E-05 2304 0.229E-02 495 F= -.50507931E+03 E0= -.50507931E+03 d E =-.563728E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005637 1 .order -0.005644 -0.006391 -0.004898 step: 0.7484(harm= 0.8010) dis= 0.02619 next Energy= -505.087354 (dE=-0.137E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499606414407E+03 0.17215E-01 -0.13492E+01 1792 0.856E+00 0.998E-01 DAV: 2 -0.499632353564E+03 -0.25939E-01 -0.27842E-01 2144 0.116E+00 0.459E-01 DAV: 3 -0.499631030516E+03 0.13230E-02 -0.49132E-03 2176 0.193E-01 0.243E-01 DAV: 4 -0.499630755259E+03 0.27526E-03 -0.30887E-03 2176 0.145E-01 0.805E-02 DAV: 5 -0.499630745096E+03 0.10163E-04 -0.57808E-04 2304 0.687E-02 0.387E-02 DAV: 6 -0.499630754436E+03 -0.93394E-05 -0.85987E-05 2144 0.238E-02 496 F= -.50508702E+03 E0= -.50508702E+03 d E =-.133495E-01 curvature: -5.06 expect dE=-0.254E+00 dE for cont linesearch -0.113E-04 trial: gam= 1.47133 g(F)= 0.501E-01 g(S)= 0.000E+00 ort = 0.987E-03 (trialstep = 0.131E+00) search vector abs. value= 0.995E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499633603997E+03 -0.28589E-02 -0.16639E+00 1792 0.300E+00 0.338E-01 DAV: 2 -0.499636705977E+03 -0.31020E-02 -0.33460E-02 2080 0.400E-01 0.174E-01 DAV: 3 -0.499636535165E+03 0.17081E-03 -0.62141E-04 2304 0.658E-02 0.100E-01 DAV: 4 -0.499636505221E+03 0.29944E-04 -0.49245E-04 2048 0.569E-02 0.299E-02 DAV: 5 -0.499636507826E+03 -0.26050E-05 -0.10531E-04 2304 0.274E-02 0.153E-02 DAV: 6 -0.499636514624E+03 -0.67982E-05 -0.15536E-05 1984 0.960E-03 497 F= -.50509309E+03 E0= -.50509309E+03 d E =-.607220E-02 trial-energy change: -0.006072 1 .order -0.006002 -0.006745 -0.005259 step: 0.3838(harm= 0.5943) dis= 0.02189 next Energy= -505.098681 (dE=-0.117E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499632449424E+03 0.40584E-02 -0.61934E+00 1792 0.578E+00 0.646E-01 DAV: 2 -0.499643917559E+03 -0.11468E-01 -0.12404E-01 2112 0.770E-01 0.339E-01 DAV: 3 -0.499643266451E+03 0.65111E-03 -0.23186E-03 2272 0.126E-01 0.197E-01 DAV: 4 -0.499643124100E+03 0.14235E-03 -0.18983E-03 2112 0.110E-01 0.584E-02 DAV: 5 -0.499643115069E+03 0.90315E-05 -0.39770E-04 2272 0.528E-02 0.301E-02 DAV: 6 -0.499643122616E+03 -0.75477E-05 -0.60446E-05 2112 0.180E-02 498 F= -.50510039E+03 E0= -.50510039E+03 d E =-.133643E-01 curvature: -4.55 expect dE=-0.967E-01 dE for cont linesearch -0.132E-02 ZBRENT: increasing intervall opt : 0.8895 next Energy= -505.097245 (dE=-0.102E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499595619245E+03 0.47496E-01 -0.24755E+01 1792 0.116E+01 0.128E+00 DAV: 2 -0.499641666291E+03 -0.46047E-01 -0.49848E-01 2176 0.154E+00 0.685E-01 DAV: 3 -0.499639074702E+03 0.25916E-02 -0.93596E-03 2208 0.252E-01 0.403E-01 DAV: 4 -0.499638457069E+03 0.61763E-03 -0.77180E-03 2176 0.223E-01 0.119E-01 DAV: 5 -0.499638407396E+03 0.49673E-04 -0.16322E-03 2272 0.107E-01 0.615E-02 DAV: 6 -0.499638425013E+03 -0.17617E-04 -0.24351E-04 2176 0.362E-02 0.331E-02 DAV: 7 -0.499638425478E+03 -0.46469E-06 -0.25665E-05 1792 0.186E-02 499 F= -.50509737E+03 E0= -.50509737E+03 d E =-.103469E-01 curvature: 10.84 expect dE= 0.122E+01 dE for cont linesearch 0.910E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5709 next Energy= -505.101976 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499627255998E+03 0.11169E-01 -0.98134E+00 1792 0.727E+00 0.826E-01 DAV: 2 -0.499645435818E+03 -0.18180E-01 -0.19582E-01 2176 0.966E-01 0.427E-01 DAV: 3 -0.499644413607E+03 0.10222E-02 -0.37000E-03 2176 0.161E-01 0.241E-01 DAV: 4 -0.499644233341E+03 0.18027E-03 -0.28538E-03 2048 0.133E-01 0.715E-02 DAV: 5 -0.499644219803E+03 0.13537E-04 -0.57837E-04 2304 0.640E-02 0.351E-02 DAV: 6 -0.499644228589E+03 -0.87858E-05 -0.86004E-05 2144 0.210E-02 500 F= -.50510207E+03 E0= -.50510207E+03 d E =-.150446E-01 curvature: -1.89 expect dE=-0.712E-01 dE for cont linesearch -0.114E-05 trial: gam= 0.79619 g(F)= 0.376E-01 g(S)= 0.000E+00 ort = 0.775E-03 (trialstep = 0.219E+00) search vector abs. value= 0.670E+00