running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.383699263773E+04 0.38370E+04 -0.26378E+05 4416 0.130E+03 DAV: 2 -0.419316661525E+03 -0.42563E+04 -0.41677E+04 5184 0.336E+02 DAV: 3 -0.747680411852E+03 -0.32836E+03 -0.32707E+03 5568 0.101E+02 DAV: 4 -0.754425290121E+03 -0.67449E+01 -0.67277E+01 5984 0.141E+01 DAV: 5 -0.754821717500E+03 -0.39643E+00 -0.39630E+00 6656 0.222E+00 0.127E+02 DAV: 6 -0.676813344853E+03 0.78008E+02 -0.32594E+02 5088 0.290E+01 0.679E+01 DAV: 7 -0.677166911414E+03 -0.35357E+00 -0.21010E+01 5184 0.741E+00 0.160E+01 DAV: 8 -0.677082810751E+03 0.84101E-01 -0.11884E+00 5664 0.213E+00 0.381E+00 DAV: 9 -0.677115462910E+03 -0.32652E-01 -0.18162E-01 5216 0.935E-01 0.989E-01 DAV: 10 -0.677130994449E+03 -0.15532E-01 -0.44078E-02 5856 0.449E-01 0.522E-01 DAV: 11 -0.677133315491E+03 -0.23210E-02 -0.91893E-03 5312 0.231E-01 0.197E-01 DAV: 12 -0.677133475639E+03 -0.16015E-03 -0.29919E-03 5120 0.141E-01 0.844E-02 DAV: 13 -0.677133298362E+03 0.17728E-03 -0.13116E-03 5280 0.886E-02 0.507E-02 DAV: 14 -0.677133239785E+03 0.58577E-04 -0.42076E-04 5536 0.492E-02 0.255E-02 DAV: 15 -0.677133229444E+03 0.10340E-04 -0.79344E-05 5536 0.234E-02 0.144E-02 DAV: 16 -0.677133228406E+03 0.10388E-05 -0.22176E-05 4896 0.100E-02 1 F= -.67713323E+03 E0= -.67713323E+03 d E =-.677133E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.220E-02 g(S)= 0.278E-02 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.498E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677141116249E+03 -0.78868E-02 -0.52165E-01 4640 0.144E+00 0.694E-01 DAV: 2 -0.677136251139E+03 0.48651E-02 -0.20094E-02 5376 0.285E-01 0.293E-01 DAV: 3 -0.677135477810E+03 0.77333E-03 -0.33691E-03 5216 0.113E-01 0.125E-01 DAV: 4 -0.677135349011E+03 0.12880E-03 -0.56023E-04 5568 0.463E-02 0.653E-02 DAV: 5 -0.677135317577E+03 0.31434E-04 -0.81323E-05 5600 0.206E-02 0.302E-02 DAV: 6 -0.677135303689E+03 0.13888E-04 -0.27242E-05 4416 0.127E-02 0.102E-02 DAV: 7 -0.677135300907E+03 0.27820E-05 -0.46978E-06 3264 0.529E-03 2 F= -.67713530E+03 E0= -.67713530E+03 d E =-.207250E-02 trial-energy change: -0.002073 1 .order -0.002011 -0.004982 0.000960 step: 0.8465(harm= 0.8384) dis= 0.00160 next Energy= -677.135374 (dE=-0.215E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677135499798E+03 -0.19611E-03 -0.12251E-02 4640 0.220E-01 0.107E-01 DAV: 2 -0.677135384909E+03 0.11489E-03 -0.47536E-04 5376 0.433E-02 0.457E-02 DAV: 3 -0.677135366017E+03 0.18891E-04 -0.73822E-05 5248 0.165E-02 0.191E-02 DAV: 4 -0.677135365273E+03 0.74392E-06 -0.10950E-05 3424 0.678E-03 3 F= -.67713537E+03 E0= -.67713537E+03 d E =-.213687E-02 curvature: -0.42 expect dE=-0.269E-02 dE for cont linesearch -0.123E-05 trial: gam= 1.31357 g(F)= 0.580E-02 g(S)= 0.624E-03 ort =-0.121E-03 (trialstep = 0.328E+00) search vector abs. value= 0.147E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677138335856E+03 -0.29698E-02 -0.18397E-01 4608 0.844E-01 0.398E-01 DAV: 2 -0.677137174805E+03 0.11611E-02 -0.70616E-03 5376 0.156E-01 0.127E-01 DAV: 3 -0.677136904349E+03 0.27046E-03 -0.75684E-04 5184 0.552E-02 0.566E-02 DAV: 4 -0.677136849442E+03 0.54907E-04 -0.14691E-04 5856 0.257E-02 0.273E-02 DAV: 5 -0.677136836103E+03 0.13339E-04 -0.22426E-05 4320 0.104E-02 0.166E-02 DAV: 6 -0.677136830931E+03 0.51721E-05 -0.45459E-06 3264 0.532E-03 4 F= -.67713683E+03 E0= -.67713683E+03 d E =-.146566E-02 trial-energy change: -0.001466 1 .order -0.001418 -0.002058 -0.000779 step: 0.4796(harm= 0.5286) dis= 0.00142 next Energy= -677.137015 (dE=-0.165E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677137374601E+03 -0.53850E-03 -0.38871E-02 4608 0.388E-01 0.185E-01 DAV: 2 -0.677137133746E+03 0.24085E-03 -0.14858E-03 5376 0.715E-02 0.586E-02 DAV: 3 -0.677137076442E+03 0.57304E-04 -0.15821E-04 5184 0.253E-02 0.260E-02 DAV: 4 -0.677137062486E+03 0.13956E-04 -0.30039E-05 4928 0.121E-02 0.128E-02 DAV: 5 -0.677137057824E+03 0.46615E-05 -0.56459E-06 3200 0.544E-03 5 F= -.67713706E+03 E0= -.67713706E+03 d E =-.169255E-02 curvature: -0.58 expect dE=-0.198E-02 dE for cont linesearch -0.131E-04 trial: gam= 0.41993 g(F)= 0.322E-02 g(S)= 0.173E-03 ort = 0.576E-03 (trialstep = 0.359E+00) search vector abs. value= 0.647E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677138224766E+03 -0.11623E-02 -0.12106E-01 4608 0.660E-01 0.256E-01 DAV: 2 -0.677138126371E+03 0.98395E-04 -0.35739E-03 5376 0.106E-01 0.131E-01 DAV: 3 -0.677138037439E+03 0.88932E-04 -0.20313E-04 5408 0.311E-02 0.652E-02 DAV: 4 -0.677138016446E+03 0.20993E-04 -0.74226E-05 5344 0.178E-02 0.179E-02 DAV: 5 -0.677138012757E+03 0.36892E-05 -0.96134E-06 3264 0.643E-03 6 F= -.67713801E+03 E0= -.67713801E+03 d E =-.954933E-03 trial-energy change: -0.000955 1 .order -0.000929 -0.001303 -0.000555 step: 0.6244(harm= 0.6244) dis= 0.00226 next Energy= -677.138192 (dE=-0.113E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677138349542E+03 -0.33310E-03 -0.66536E-02 4608 0.489E-01 0.190E-01 DAV: 2 -0.677138304099E+03 0.45443E-04 -0.19691E-03 5376 0.788E-02 0.973E-02 DAV: 3 -0.677138256082E+03 0.48017E-04 -0.10861E-04 5376 0.229E-02 0.486E-02 DAV: 4 -0.677138243873E+03 0.12209E-04 -0.40099E-05 5088 0.133E-02 0.131E-02 DAV: 5 -0.677138241326E+03 0.25467E-05 -0.58241E-06 3264 0.500E-03 7 F= -.67713824E+03 E0= -.67713824E+03 d E =-.118350E-02 curvature: -0.56 expect dE=-0.172E-02 dE for cont linesearch -0.750E-07 trial: gam= 1.00459 g(F)= 0.292E-02 g(S)= 0.172E-03 ort = 0.295E-04 (trialstep = 0.275E+00) search vector abs. value= 0.968E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677139178950E+03 -0.93508E-03 -0.82328E-02 4608 0.560E-01 0.153E-01 DAV: 2 -0.677139033729E+03 0.14522E-03 -0.19926E-03 5344 0.848E-02 0.727E-02 DAV: 3 -0.677138965827E+03 0.67902E-04 -0.16297E-04 5472 0.288E-02 0.353E-02 DAV: 4 -0.677138949927E+03 0.15900E-04 -0.44691E-05 5344 0.139E-02 0.150E-02 DAV: 5 -0.677138945451E+03 0.44759E-05 -0.59064E-06 3232 0.659E-03 8 F= -.67713895E+03 E0= -.67713895E+03 d E =-.704124E-03 trial-energy change: -0.000704 1 .order -0.000696 -0.000859 -0.000532 step: 0.7242(harm= 0.7242) dis= 0.00198 next Energy= -677.139371 (dE=-0.113E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677140018142E+03 -0.10682E-02 -0.21895E-01 4352 0.914E-01 0.251E-01 DAV: 2 -0.677139610015E+03 0.40813E-03 -0.52926E-03 5344 0.138E-01 0.119E-01 DAV: 3 -0.677139423498E+03 0.18652E-03 -0.44581E-04 5472 0.476E-02 0.579E-02 DAV: 4 -0.677139382573E+03 0.40925E-04 -0.12053E-04 5760 0.226E-02 0.245E-02 DAV: 5 -0.677139372862E+03 0.97116E-05 -0.15815E-05 3648 0.108E-02 9 F= -.67713937E+03 E0= -.67713937E+03 d E =-.113154E-02 curvature: -1.12 expect dE=-0.352E-02 dE for cont linesearch -0.332E-06 trial: gam= 0.98627 g(F)= 0.303E-02 g(S)= 0.105E-03 ort =-0.535E-04 (trialstep = 0.284E+00) search vector abs. value= 0.124E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677140077654E+03 -0.69508E-03 -0.12029E-01 4480 0.667E-01 0.221E-01 DAV: 2 -0.677140113803E+03 -0.36149E-04 -0.28234E-03 5344 0.980E-02 0.101E-01 DAV: 3 -0.677140037474E+03 0.76329E-04 -0.17122E-04 5568 0.315E-02 0.491E-02 DAV: 4 -0.677140022096E+03 0.15378E-04 -0.62402E-05 5216 0.163E-02 0.141E-02 DAV: 5 -0.677140019616E+03 0.24802E-05 -0.67600E-06 3232 0.670E-03 10 F= -.67714002E+03 E0= -.67714002E+03 d E =-.646754E-03 trial-energy change: -0.000647 1 .order -0.000643 -0.000874 -0.000412 step: 0.5377(harm= 0.5377) dis= 0.00204 next Energy= -677.140200 (dE=-0.827E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677140255095E+03 -0.23300E-03 -0.96089E-02 4352 0.596E-01 0.198E-01 DAV: 2 -0.677140288634E+03 -0.33539E-04 -0.22716E-03 5344 0.879E-02 0.899E-02 DAV: 3 -0.677140227889E+03 0.60745E-04 -0.13565E-04 5568 0.283E-02 0.440E-02 DAV: 4 -0.677140215488E+03 0.12401E-04 -0.49584E-05 4928 0.148E-02 0.127E-02 DAV: 5 -0.677140213461E+03 0.20265E-05 -0.58718E-06 3232 0.620E-03 11 F= -.67714021E+03 E0= -.67714021E+03 d E =-.840600E-03 curvature: -1.09 expect dE=-0.228E-02 dE for cont linesearch -0.148E-06 trial: gam= 0.59662 g(F)= 0.168E-02 g(S)= 0.417E-03 ort = 0.412E-04 (trialstep = 0.335E+00) search vector abs. value= 0.657E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677140743954E+03 -0.52847E-03 -0.82302E-02 4352 0.539E-01 0.129E-01 DAV: 2 -0.677140825423E+03 -0.81469E-04 -0.18681E-03 5344 0.795E-02 0.691E-02 DAV: 3 -0.677140785469E+03 0.39954E-04 -0.86690E-05 5568 0.223E-02 0.376E-02 DAV: 4 -0.677140776573E+03 0.88967E-05 -0.29646E-05 4864 0.115E-02 12 F= -.67714078E+03 E0= -.67714078E+03 d E =-.563112E-03 trial-energy change: -0.000563 1 .order -0.000576 -0.000710 -0.000442 step: 0.8874(harm= 0.8874) dis= 0.00319 next Energy= -677.141154 (dE=-0.941E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677141052387E+03 -0.26692E-03 -0.22414E-01 4224 0.889E-01 0.214E-01 DAV: 2 -0.677141274651E+03 -0.22226E-03 -0.50624E-03 5344 0.131E-01 0.114E-01 DAV: 3 -0.677141168297E+03 0.10635E-03 -0.23348E-04 5568 0.366E-02 0.614E-02 DAV: 4 -0.677141145101E+03 0.23197E-04 -0.82008E-05 5216 0.190E-02 0.177E-02 DAV: 5 -0.677141145882E+03 -0.78110E-06 -0.99276E-06 3456 0.731E-03 13 F= -.67714115E+03 E0= -.67714115E+03 d E =-.932421E-03 curvature: -1.38 expect dE=-0.462E-02 dE for cont linesearch -0.922E-07 trial: gam= 1.63827 g(F)= 0.334E-02 g(S)= 0.179E-04 ort = 0.210E-04 (trialstep = 0.139E+00) search vector abs. value= 0.211E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677141567103E+03 -0.42200E-03 -0.41213E-02 4352 0.379E-01 0.783E-02 DAV: 2 -0.677141604616E+03 -0.37513E-04 -0.88080E-04 5120 0.541E-02 0.348E-02 DAV: 3 -0.677141588960E+03 0.15656E-04 -0.35656E-05 5408 0.140E-02 0.186E-02 DAV: 4 -0.677141585770E+03 0.31898E-05 -0.95116E-06 3168 0.694E-03 14 F= -.67714159E+03 E0= -.67714159E+03 d E =-.439888E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000440 1 .order -0.000444 -0.000471 -0.000417 step: 0.5557(harm= 1.2034) dis= 0.00354 next Energy= -677.143186 (dE=-0.204E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677142412353E+03 -0.82339E-03 -0.36990E-01 4224 0.114E+00 0.235E-01 DAV: 2 -0.677142724948E+03 -0.31259E-03 -0.78337E-03 5120 0.162E-01 0.107E-01 DAV: 3 -0.677142578669E+03 0.14628E-03 -0.34186E-04 5440 0.433E-02 0.574E-02 DAV: 4 -0.677142544797E+03 0.33872E-04 -0.10004E-04 5248 0.214E-02 0.190E-02 DAV: 5 -0.677142544685E+03 0.11139E-06 -0.15721E-05 3776 0.918E-03 15 F= -.67714254E+03 E0= -.67714254E+03 d E =-.139880E-02 curvature: -2.35 expect dE=-0.318E-02 dE for cont linesearch -0.297E-03 ZBRENT: increasing intervall opt : 1.3893 next Energy= -677.142761 (dE=-0.162E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677142214437E+03 0.33036E-03 -0.14819E+00 4224 0.227E+00 0.470E-01 DAV: 2 -0.677143498425E+03 -0.12840E-02 -0.31519E-02 5120 0.325E-01 0.213E-01 DAV: 3 -0.677142913239E+03 0.58519E-03 -0.13245E-03 5440 0.856E-02 0.115E-01 DAV: 4 -0.677142771942E+03 0.14130E-03 -0.40340E-04 5248 0.429E-02 0.371E-02 DAV: 5 -0.677142768931E+03 0.30116E-05 -0.68347E-05 5568 0.181E-02 16 F= -.67714277E+03 E0= -.67714277E+03 d E =-.162305E-02 curvature: -1.72 expect dE=-0.798E-02 dE for cont linesearch -0.967E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.0553 next Energy= -677.142951 (dE=-0.180E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677142869416E+03 -0.97474E-04 -0.23725E-01 4224 0.911E-01 0.183E-01 DAV: 2 -0.677143074031E+03 -0.20461E-03 -0.49959E-03 5120 0.130E-01 0.870E-02 DAV: 3 -0.677142980242E+03 0.93788E-04 -0.22717E-04 5440 0.351E-02 0.479E-02 DAV: 4 -0.677142955448E+03 0.24794E-04 -0.64903E-05 5184 0.173E-02 0.157E-02 DAV: 5 -0.677142952366E+03 0.30826E-05 -0.10103E-05 3296 0.747E-03 17 F= -.67714295E+03 E0= -.67714295E+03 d E =-.180648E-02 curvature: -3.23 expect dE=-0.791E-02 dE for cont linesearch -0.165E-06 trial: gam= 0.77343 g(F)= 0.197E-02 g(S)= 0.476E-03 ort = 0.328E-04 (trialstep = 0.322E+00) search vector abs. value= 0.151E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677143316856E+03 -0.36141E-03 -0.16626E-01 4224 0.744E-01 0.148E-01 DAV: 2 -0.677143623143E+03 -0.30629E-03 -0.38821E-03 5056 0.110E-01 0.752E-02 DAV: 3 -0.677143586881E+03 0.36261E-04 -0.96828E-05 5568 0.228E-02 0.427E-02 DAV: 4 -0.677143579445E+03 0.74368E-05 -0.60022E-05 5184 0.171E-02 18 F= -.67714358E+03 E0= -.67714358E+03 d E =-.627079E-03 trial-energy change: -0.000627 1 .order -0.000604 -0.000798 -0.000410 step: 0.6636(harm= 0.6636) dis= 0.00418 next Energy= -677.143774 (dE=-0.821E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677143589654E+03 -0.27720E-05 -0.18725E-01 4224 0.788E-01 0.160E-01 DAV: 2 -0.677143936433E+03 -0.34678E-03 -0.44216E-03 5056 0.117E-01 0.807E-02 DAV: 3 -0.677143896704E+03 0.39729E-04 -0.10813E-04 5568 0.244E-02 0.454E-02 DAV: 4 -0.677143889255E+03 0.74487E-05 -0.69458E-05 5184 0.189E-02 19 F= -.67714389E+03 E0= -.67714389E+03 d E =-.936890E-03 curvature: -2.02 expect dE=-0.608E-02 dE for cont linesearch -0.475E-05 trial: gam= 1.09353 g(F)= 0.256E-02 g(S)= 0.447E-03 ort = 0.188E-03 (trialstep = 0.275E+00) search vector abs. value= 0.215E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677144442200E+03 -0.54550E-03 -0.15658E-01 4224 0.707E-01 0.120E-01 DAV: 2 -0.677144743199E+03 -0.30100E-03 -0.38211E-03 5120 0.109E-01 0.576E-02 DAV: 3 -0.677144724873E+03 0.18326E-04 -0.92629E-05 5504 0.197E-02 0.351E-02 DAV: 4 -0.677144723270E+03 0.16027E-05 -0.56957E-05 5184 0.146E-02 20 F= -.67714472E+03 E0= -.67714472E+03 d E =-.834015E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000834 1 .order -0.000781 -0.000881 -0.000682 step: 1.0985(harm= 1.2147) dis= 0.00818 next Energy= -677.145837 (dE=-0.195E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677143487065E+03 0.12378E-02 -0.14056E+00 4224 0.212E+00 0.360E-01 DAV: 2 -0.677146152305E+03 -0.26652E-02 -0.33809E-02 5120 0.324E-01 0.174E-01 DAV: 3 -0.677145980731E+03 0.17157E-03 -0.82008E-04 5536 0.581E-02 0.105E-01 DAV: 4 -0.677145957834E+03 0.22897E-04 -0.50069E-04 5184 0.434E-02 0.410E-02 DAV: 5 -0.677145959445E+03 -0.16111E-05 -0.74398E-05 5440 0.235E-02 21 F= -.67714596E+03 E0= -.67714596E+03 d E =-.207019E-02 curvature: -4.00 expect dE=-0.157E-01 dE for cont linesearch -0.251E-04 trial: gam= 1.55990 g(F)= 0.383E-02 g(S)= 0.103E-03 ort = 0.367E-03 (trialstep = 0.165E+00) search vector abs. value= 0.573E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146330002E+03 -0.37217E-03 -0.15203E-01 4224 0.694E-01 0.137E-01 DAV: 2 -0.677146635651E+03 -0.30565E-03 -0.36872E-03 5056 0.104E-01 0.571E-02 DAV: 3 -0.677146616359E+03 0.19292E-04 -0.74019E-05 5472 0.189E-02 0.338E-02 DAV: 4 -0.677146616308E+03 0.50830E-07 -0.59077E-05 5184 0.160E-02 22 F= -.67714662E+03 E0= -.67714662E+03 d E =-.656863E-03 trial-energy change: -0.000657 1 .order -0.000616 -0.000741 -0.000491 step: 0.2840(harm= 0.4871) dis= 0.00371 next Energy= -677.146810 (dE=-0.850E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146826643E+03 -0.21028E-03 -0.80553E-02 4256 0.505E-01 0.999E-02 DAV: 2 -0.677146985280E+03 -0.15864E-03 -0.19670E-03 5056 0.766E-02 0.431E-02 DAV: 3 -0.677146973742E+03 0.11539E-04 -0.41416E-05 5440 0.144E-02 0.254E-02 DAV: 4 -0.677146972920E+03 0.82199E-06 -0.34551E-05 5088 0.127E-02 23 F= -.67714697E+03 E0= -.67714697E+03 d E =-.101347E-02 curvature: -1.87 expect dE=-0.357E-02 dE for cont linesearch -0.166E-03 ZBRENT: increasing intervall opt : 0.5227 next Energy= -677.147339 (dE=-0.138E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146812208E+03 0.16153E-03 -0.32091E-01 4224 0.101E+00 0.195E-01 DAV: 2 -0.677147437712E+03 -0.62550E-03 -0.77250E-03 5056 0.152E-01 0.844E-02 DAV: 3 -0.677147390858E+03 0.46854E-04 -0.16114E-04 5472 0.278E-02 0.499E-02 DAV: 4 -0.677147386191E+03 0.46673E-05 -0.13137E-04 5184 0.247E-02 0.166E-02 DAV: 5 -0.677147385243E+03 0.94753E-06 -0.21518E-05 4640 0.105E-02 24 F= -.67714739E+03 E0= -.67714739E+03 d E =-.142580E-02 curvature: -4.12 expect dE=-0.120E-01 dE for cont linesearch -0.523E-04 ZBRENT: increasing intervall opt : 1.0003 next Energy= -677.147123 (dE=-0.116E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677144720062E+03 0.26661E-02 -0.12812E+00 4224 0.202E+00 0.386E-01 DAV: 2 -0.677147219081E+03 -0.24990E-02 -0.30628E-02 5056 0.302E-01 0.167E-01 DAV: 3 -0.677147032304E+03 0.18678E-03 -0.62999E-04 5472 0.546E-02 0.987E-02 DAV: 4 -0.677147012539E+03 0.19765E-04 -0.50703E-04 5184 0.485E-02 0.323E-02 DAV: 5 -0.677147011609E+03 0.93026E-06 -0.85595E-05 5056 0.205E-02 25 F= -.67714701E+03 E0= -.67714701E+03 d E =-.105216E-02 curvature: 20.63 expect dE= 0.259E+00 dE for cont linesearch 0.218E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6457 next Energy= -677.147438 (dE=-0.148E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146210030E+03 0.80251E-03 -0.70615E-01 4224 0.150E+00 0.282E-01 DAV: 2 -0.677147560888E+03 -0.13509E-02 -0.16864E-02 5056 0.224E-01 0.124E-01 DAV: 3 -0.677147450492E+03 0.11040E-03 -0.35988E-04 5472 0.404E-02 0.737E-02 DAV: 4 -0.677147436430E+03 0.14062E-04 -0.28655E-04 5184 0.360E-02 0.241E-02 DAV: 5 -0.677147439029E+03 -0.25984E-05 -0.46592E-05 5056 0.149E-02 26 F= -.67714744E+03 E0= -.67714744E+03 d E =-.147958E-02 curvature: -0.50 expect dE=-0.227E-02 dE for cont linesearch -0.384E-08 trial: gam= 1.29308 g(F)= 0.436E-02 g(S)= 0.207E-03 ort =-0.211E-04 (trialstep = 0.149E+00) search vector abs. value= 0.100E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677147714361E+03 -0.27793E-03 -0.20698E-01 4224 0.788E-01 0.117E-01 DAV: 2 -0.677148110922E+03 -0.39656E-03 -0.48178E-03 4736 0.117E-01 0.617E-02 DAV: 3 -0.677148085205E+03 0.25717E-04 -0.82107E-05 5472 0.187E-02 0.377E-02 DAV: 4 -0.677148080907E+03 0.42980E-05 -0.71222E-05 5184 0.170E-02 27 F= -.67714808E+03 E0= -.67714808E+03 d E =-.641879E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000642 1 .order -0.000594 -0.000676 -0.000512 step: 0.5959(harm= 0.6114) dis= 0.01034 next Energy= -677.148827 (dE=-0.139E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677146121347E+03 0.19639E-02 -0.18642E+00 4224 0.237E+00 0.357E-01 DAV: 2 -0.677149739619E+03 -0.36183E-02 -0.43830E-02 4704 0.354E-01 0.185E-01 DAV: 3 -0.677149528138E+03 0.21148E-03 -0.73076E-04 5472 0.573E-02 0.113E-01 DAV: 4 -0.677149512684E+03 0.15454E-04 -0.64607E-04 5184 0.518E-02 0.380E-02 DAV: 5 -0.677149516047E+03 -0.33633E-05 -0.99817E-05 5056 0.221E-02 28 F= -.67714952E+03 E0= -.67714952E+03 d E =-.207702E-02 curvature: -6.75 expect dE=-0.319E-01 dE for cont linesearch -0.385E-03 ZBRENT: increasing intervall opt : 1.4897 next Energy= -677.150721 (dE=-0.328E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677136585627E+03 0.12927E-01 -0.74466E+00 4224 0.473E+00 0.708E-01 DAV: 2 -0.677151047169E+03 -0.14462E-01 -0.17372E-01 4672 0.705E-01 0.365E-01 DAV: 3 -0.677150219390E+03 0.82778E-03 -0.28698E-03 5472 0.113E-01 0.224E-01 DAV: 4 -0.677150152973E+03 0.66418E-04 -0.24707E-03 5184 0.102E-01 0.744E-02 DAV: 5 -0.677150174076E+03 -0.21104E-04 -0.38726E-04 5056 0.434E-02 0.373E-02 DAV: 6 -0.677150183997E+03 -0.99202E-05 -0.80864E-05 5152 0.167E-02 29 F= -.67715018E+03 E0= -.67715018E+03 d E =-.274497E-02 curvature: -21.15 expect dE=-0.300E+00 dE for cont linesearch -0.379E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.1685 next Energy= -677.150399 (dE=-0.296E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677148564668E+03 0.16094E-02 -0.95738E-01 4224 0.170E+00 0.252E-01 DAV: 2 -0.677150411053E+03 -0.18464E-02 -0.22608E-02 4736 0.254E-01 0.133E-01 DAV: 3 -0.677150287676E+03 0.12338E-03 -0.37499E-04 5504 0.413E-02 0.819E-02 DAV: 4 -0.677150273323E+03 0.14354E-04 -0.35507E-04 5184 0.381E-02 0.273E-02 DAV: 5 -0.677150277981E+03 -0.46587E-05 -0.53928E-05 5024 0.161E-02 30 F= -.67715028E+03 E0= -.67715028E+03 d E =-.283895E-02 curvature: -12.02 expect dE=-0.114E+00 dE for cont linesearch -0.544E-05 trial: gam= 1.53562 g(F)= 0.920E-02 g(S)= 0.253E-03 ort = 0.213E-03 (trialstep = 0.144E+00) search vector abs. value= 0.247E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677150591311E+03 -0.31799E-03 -0.49151E-01 4224 0.122E+00 0.195E-01 DAV: 2 -0.677151564057E+03 -0.97275E-03 -0.11470E-02 5056 0.181E-01 0.942E-02 DAV: 3 -0.677151501277E+03 0.62780E-04 -0.19044E-04 5440 0.285E-02 0.584E-02 DAV: 4 -0.677151489342E+03 0.11935E-04 -0.16184E-04 5184 0.263E-02 0.160E-02 DAV: 5 -0.677151490008E+03 -0.66682E-06 -0.26963E-05 4832 0.107E-02 31 F= -.67715149E+03 E0= -.67715149E+03 d E =-.121203E-02 trial-energy change: -0.001212 1 .order -0.001194 -0.001404 -0.000985 step: 0.4809(harm= 0.4809) dis= 0.01263 next Energy= -677.152630 (dE=-0.235E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677147593170E+03 0.38962E-02 -0.27139E+00 4224 0.287E+00 0.465E-01 DAV: 2 -0.677153010222E+03 -0.54171E-02 -0.63571E-02 5056 0.425E-01 0.219E-01 DAV: 3 -0.677152695767E+03 0.31446E-03 -0.10440E-03 5440 0.675E-02 0.136E-01 DAV: 4 -0.677152653857E+03 0.41910E-04 -0.85878E-04 5184 0.607E-02 0.377E-02 DAV: 5 -0.677152660302E+03 -0.64450E-05 -0.14290E-04 5056 0.250E-02 0.223E-02 DAV: 6 -0.677152659960E+03 0.34169E-06 -0.27591E-05 4736 0.993E-03 32 F= -.67715266E+03 E0= -.67715266E+03 d E =-.238198E-02 curvature: -6.07 expect dE=-0.213E-01 dE for cont linesearch -0.662E-06 trial: gam= 0.44438 g(F)= 0.333E-02 g(S)= 0.187E-03 ort =-0.164E-03 (trialstep = 0.211E+00) search vector abs. value= 0.521E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677152817206E+03 -0.15690E-03 -0.22431E-01 4224 0.797E-01 0.166E-01 DAV: 2 -0.677153295562E+03 -0.47836E-03 -0.55291E-03 5056 0.123E-01 0.748E-02 DAV: 3 -0.677153266599E+03 0.28963E-04 -0.10476E-04 5536 0.208E-02 0.450E-02 DAV: 4 -0.677153262856E+03 0.37429E-05 -0.76794E-05 5184 0.177E-02 33 F= -.67715326E+03 E0= -.67715326E+03 d E =-.602896E-03 trial-energy change: -0.000603 1 .order -0.000558 -0.000727 -0.000390 step: 0.3215(harm= 0.4556) dis= 0.00433 next Energy= -677.153371 (dE=-0.711E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677153351127E+03 -0.84529E-04 -0.61666E-02 4256 0.417E-01 0.895E-02 DAV: 2 -0.677153479705E+03 -0.12858E-03 -0.15284E-03 5056 0.651E-02 0.410E-02 DAV: 3 -0.677153471827E+03 0.78781E-05 -0.30493E-05 5472 0.115E-02 34 F= -.67715347E+03 E0= -.67715347E+03 d E =-.811867E-03 curvature: -2.41 expect dE=-0.477E-02 dE for cont linesearch -0.113E-03 ZBRENT: increasing intervall opt : 0.5426 next Energy= -677.153754 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677153210811E+03 0.26889E-03 -0.24334E-01 4224 0.830E-01 0.173E-01 DAV: 2 -0.677153699375E+03 -0.48856E-03 -0.57885E-03 5056 0.127E-01 0.807E-02 DAV: 3 -0.677153667390E+03 0.31985E-04 -0.12117E-04 5504 0.224E-02 0.480E-02 DAV: 4 -0.677153662993E+03 0.43969E-05 -0.84018E-05 5184 0.189E-02 35 F= -.67715366E+03 E0= -.67715366E+03 d E =-.100303E-02 curvature: -6.02 expect dE=-0.219E-01 dE for cont linesearch -0.444E-05 trial: gam= 0.96449 g(F)= 0.350E-02 g(S)= 0.136E-03 ort =-0.196E-03 (trialstep = 0.277E+00) search vector abs. value= 0.517E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677153925254E+03 -0.25786E-03 -0.33849E-01 4224 0.949E-01 0.159E-01 DAV: 2 -0.677154619530E+03 -0.69428E-03 -0.82874E-03 4928 0.149E-01 0.845E-02 DAV: 3 -0.677154578459E+03 0.41071E-04 -0.16114E-04 5440 0.252E-02 0.529E-02 DAV: 4 -0.677154571388E+03 0.70703E-05 -0.11455E-04 5184 0.210E-02 0.174E-02 DAV: 5 -0.677154573180E+03 -0.17917E-05 -0.17209E-05 4736 0.963E-03 36 F= -.67715457E+03 E0= -.67715457E+03 d E =-.910187E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000910 1 .order -0.000867 -0.000956 -0.000778 step: 1.1093(harm= 1.4913) dis= 0.01426 next Energy= -677.156234 (dE=-0.257E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677149881421E+03 0.46900E-02 -0.30420E+00 4224 0.285E+00 0.473E-01 DAV: 2 -0.677156129665E+03 -0.62482E-02 -0.73898E-02 4864 0.443E-01 0.253E-01 DAV: 3 -0.677155745457E+03 0.38421E-03 -0.13941E-03 5440 0.736E-02 0.159E-01 DAV: 4 -0.677155659448E+03 0.86009E-04 -0.10039E-03 5184 0.616E-02 0.506E-02 DAV: 5 -0.677155673966E+03 -0.14518E-04 -0.15909E-04 4992 0.284E-02 0.243E-02 DAV: 6 -0.677155677818E+03 -0.38519E-05 -0.45334E-05 5184 0.134E-02 37 F= -.67715568E+03 E0= -.67715568E+03 d E =-.201482E-02 curvature: -10.08 expect dE=-0.779E-01 dE for cont linesearch -0.109E-04 trial: gam= 2.29728 g(F)= 0.754E-02 g(S)= 0.186E-03 ort =-0.236E-03 (trialstep = 0.821E-01) search vector abs. value= 0.280E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677155931757E+03 -0.25779E-03 -0.15867E-01 4224 0.650E-01 0.117E-01 DAV: 2 -0.677156270477E+03 -0.33872E-03 -0.39579E-03 5056 0.100E-01 0.563E-02 DAV: 3 -0.677156250436E+03 0.20041E-04 -0.65968E-05 5344 0.156E-02 0.357E-02 DAV: 4 -0.677156248262E+03 0.21736E-05 -0.60215E-05 5152 0.153E-02 38 F= -.67715625E+03 E0= -.67715625E+03 d E =-.570444E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000570 1 .order -0.000538 -0.000590 -0.000485 step: 0.3283(harm= 0.4619) dis= 0.00945 next Energy= -677.157338 (dE=-0.166E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677154888948E+03 0.13615E-02 -0.14235E+00 4224 0.195E+00 0.342E-01 DAV: 2 -0.677157828798E+03 -0.29398E-02 -0.34711E-02 4896 0.298E-01 0.171E-01 DAV: 3 -0.677157633495E+03 0.19530E-03 -0.58791E-04 5376 0.466E-02 0.109E-01 DAV: 4 -0.677157596639E+03 0.36856E-04 -0.58442E-04 5152 0.484E-02 0.289E-02 DAV: 5 -0.677157600753E+03 -0.41141E-05 -0.90660E-05 5024 0.185E-02 39 F= -.67715760E+03 E0= -.67715760E+03 d E =-.192294E-02 curvature: -7.87 expect dE=-0.387E-01 dE for cont linesearch -0.507E-03 ZBRENT: increasing intervall opt : 0.8208 next Energy= -677.158870 (dE=-0.319E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677147733115E+03 0.98635E-02 -0.56893E+00 4224 0.390E+00 0.683E-01 DAV: 2 -0.677159505618E+03 -0.11773E-01 -0.13851E-01 4928 0.595E-01 0.341E-01 DAV: 3 -0.677158734151E+03 0.77147E-03 -0.22938E-03 5376 0.917E-02 0.218E-01 DAV: 4 -0.677158577456E+03 0.15669E-03 -0.22989E-03 5152 0.958E-02 0.561E-02 DAV: 5 -0.677158593249E+03 -0.15793E-04 -0.36086E-04 5024 0.365E-02 0.362E-02 DAV: 6 -0.677158591133E+03 0.21152E-05 -0.87326E-05 5280 0.180E-02 40 F= -.67715859E+03 E0= -.67715859E+03 d E =-.291332E-02 curvature: -19.71 expect dE=-0.186E+00 dE for cont linesearch -0.214E-05 trial: gam= 1.04463 g(F)= 0.895E-02 g(S)= 0.481E-03 ort =-0.174E-03 (trialstep = 0.205E+00) search vector abs. value= 0.314E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677157720279E+03 0.87297E-03 -0.11792E+00 4224 0.176E+00 0.301E-01 DAV: 2 -0.677160274515E+03 -0.25542E-02 -0.29107E-02 4896 0.270E-01 0.150E-01 DAV: 3 -0.677160140737E+03 0.13378E-03 -0.47412E-04 5376 0.413E-02 0.953E-02 DAV: 4 -0.677160119129E+03 0.21608E-04 -0.41421E-04 5088 0.384E-02 0.257E-02 DAV: 5 -0.677160124351E+03 -0.52219E-05 -0.66195E-05 4992 0.157E-02 41 F= -.67716012E+03 E0= -.67716012E+03 d E =-.153322E-02 trial-energy change: -0.001533 1 .order -0.001535 -0.001891 -0.001178 step: 0.5423(harm= 0.5423) dis= 0.01780 next Energy= -677.161098 (dE=-0.251E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677154682469E+03 0.54367E-02 -0.32140E+00 4224 0.290E+00 0.496E-01 DAV: 2 -0.677161573780E+03 -0.68913E-02 -0.78732E-02 4864 0.446E-01 0.249E-01 DAV: 3 -0.677161195914E+03 0.37787E-03 -0.12824E-03 5408 0.681E-02 0.158E-01 DAV: 4 -0.677161124359E+03 0.71555E-04 -0.11341E-03 5088 0.636E-02 0.425E-02 DAV: 5 -0.677161137762E+03 -0.13403E-04 -0.18133E-04 4992 0.263E-02 0.261E-02 DAV: 6 -0.677161137682E+03 0.79541E-07 -0.43317E-05 5184 0.129E-02 42 F= -.67716114E+03 E0= -.67716114E+03 d E =-.254655E-02 curvature: -9.21 expect dE=-0.524E-01 dE for cont linesearch -0.592E-06 trial: gam= 0.56821 g(F)= 0.510E-02 g(S)= 0.581E-03 ort = 0.142E-03 (trialstep = 0.272E+00) search vector abs. value= 0.107E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677161025248E+03 0.11251E-03 -0.69979E-01 4224 0.137E+00 0.265E-01 DAV: 2 -0.677162488755E+03 -0.14635E-02 -0.17419E-02 5024 0.210E-01 0.123E-01 DAV: 3 -0.677162406422E+03 0.82333E-04 -0.29433E-04 5504 0.330E-02 0.766E-02 DAV: 4 -0.677162396994E+03 0.94280E-05 -0.24910E-04 5184 0.298E-02 0.201E-02 DAV: 5 -0.677162398189E+03 -0.11953E-05 -0.38554E-05 5024 0.118E-02 43 F= -.67716240E+03 E0= -.67716240E+03 d E =-.126051E-02 trial-energy change: -0.001261 1 .order -0.001238 -0.001568 -0.000908 step: 0.6459(harm= 0.6459) dis= 0.01230 next Energy= -677.162999 (dE=-0.186E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677160489509E+03 0.19075E-02 -0.13198E+00 4224 0.188E+00 0.361E-01 DAV: 2 -0.677163232451E+03 -0.27429E-02 -0.32652E-02 5024 0.288E-01 0.169E-01 DAV: 3 -0.677163070205E+03 0.16225E-03 -0.54884E-04 5504 0.450E-02 0.105E-01 DAV: 4 -0.677163048465E+03 0.21740E-04 -0.48206E-04 5184 0.414E-02 0.276E-02 DAV: 5 -0.677163051015E+03 -0.25497E-05 -0.74746E-05 5056 0.165E-02 44 F= -.67716305E+03 E0= -.67716305E+03 d E =-.191333E-02 curvature: -6.01 expect dE=-0.245E-01 dE for cont linesearch -0.187E-07 trial: gam= 0.75493 g(F)= 0.387E-02 g(S)= 0.194E-03 ort =-0.183E-04 (trialstep = 0.347E+00) search vector abs. value= 0.652E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677162822899E+03 0.22557E-03 -0.62129E-01 4224 0.130E+00 0.249E-01 DAV: 2 -0.677164122867E+03 -0.13000E-02 -0.15808E-02 5024 0.203E-01 0.113E-01 DAV: 3 -0.677164045423E+03 0.77443E-04 -0.25917E-04 5408 0.314E-02 0.692E-02 DAV: 4 -0.677164032382E+03 0.13042E-04 -0.22580E-04 5184 0.290E-02 0.195E-02 DAV: 5 -0.677164033067E+03 -0.68547E-06 -0.35396E-05 5152 0.114E-02 45 F= -.67716403E+03 E0= -.67716403E+03 d E =-.982052E-03 trial-energy change: -0.000982 1 .order -0.000956 -0.001406 -0.000506 step: 0.5415(harm= 0.5415) dis= 0.00781 next Energy= -677.164149 (dE=-0.110E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677163798303E+03 0.23408E-03 -0.19558E-01 4224 0.732E-01 0.142E-01 DAV: 2 -0.677164208752E+03 -0.41045E-03 -0.50001E-03 5056 0.114E-01 0.639E-02 DAV: 3 -0.677164184238E+03 0.24513E-04 -0.81980E-05 5408 0.178E-02 0.391E-02 DAV: 4 -0.677164179454E+03 0.47846E-05 -0.71418E-05 5184 0.165E-02 46 F= -.67716418E+03 E0= -.67716418E+03 d E =-.112844E-02 curvature: -4.35 expect dE=-0.151E-01 dE for cont linesearch -0.742E-05 trial: gam= 0.84609 g(F)= 0.320E-02 g(S)= 0.262E-03 ort =-0.333E-03 (trialstep = 0.386E+00) search vector abs. value= 0.496E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677164008555E+03 0.17568E-03 -0.57576E-01 4224 0.125E+00 0.231E-01 DAV: 2 -0.677165253228E+03 -0.12447E-02 -0.14600E-02 4992 0.195E-01 0.133E-01 DAV: 3 -0.677165187064E+03 0.66164E-04 -0.25299E-04 5504 0.306E-02 0.845E-02 DAV: 4 -0.677165180184E+03 0.68798E-05 -0.24327E-04 5184 0.301E-02 0.212E-02 DAV: 5 -0.677165180296E+03 -0.11189E-06 -0.37619E-05 4992 0.125E-02 47 F= -.67716518E+03 E0= -.67716518E+03 d E =-.100084E-02 trial-energy change: -0.001001 1 .order -0.000933 -0.001226 -0.000640 step: 0.5904(harm= 0.8075) dis= 0.00723 next Energy= -677.165360 (dE=-0.118E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677165088913E+03 0.91271E-04 -0.16183E-01 4224 0.661E-01 0.124E-01 DAV: 2 -0.677165449130E+03 -0.36022E-03 -0.41842E-03 5056 0.104E-01 0.700E-02 DAV: 3 -0.677165431098E+03 0.18031E-04 -0.70968E-05 5504 0.164E-02 0.443E-02 DAV: 4 -0.677165429184E+03 0.19145E-05 -0.67536E-05 5184 0.159E-02 48 F= -.67716543E+03 E0= -.67716543E+03 d E =-.124973E-02 curvature: -4.63 expect dE=-0.128E-01 dE for cont linesearch -0.197E-04 trial: gam= 0.57483 g(F)= 0.267E-02 g(S)= 0.105E-03 ort = 0.460E-03 (trialstep = 0.427E+00) search vector abs. value= 0.197E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677165850203E+03 -0.41910E-03 -0.31433E-01 4224 0.959E-01 0.203E-01 DAV: 2 -0.677166516337E+03 -0.66613E-03 -0.79790E-03 5088 0.150E-01 0.890E-02 DAV: 3 -0.677166468144E+03 0.48193E-04 -0.17138E-04 5504 0.265E-02 0.517E-02 DAV: 4 -0.677166462728E+03 0.54160E-05 -0.12917E-04 5184 0.236E-02 0.152E-02 DAV: 5 -0.677166462950E+03 -0.22168E-06 -0.20402E-05 4704 0.991E-03 49 F= -.67716646E+03 E0= -.67716646E+03 d E =-.103377E-02 trial-energy change: -0.001034 1 .order -0.000997 -0.001296 -0.000699 step: 0.9268(harm= 0.9268) dis= 0.00749 next Energy= -677.166836 (dE=-0.141E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677165993767E+03 0.46896E-03 -0.43106E-01 4224 0.112E+00 0.239E-01 DAV: 2 -0.677166918069E+03 -0.92430E-03 -0.10940E-02 5088 0.176E-01 0.105E-01 DAV: 3 -0.677166849927E+03 0.68141E-04 -0.22788E-04 5504 0.307E-02 0.608E-02 DAV: 4 -0.677166840962E+03 0.89655E-05 -0.17525E-04 5184 0.276E-02 0.174E-02 DAV: 5 -0.677166841254E+03 -0.29232E-06 -0.29002E-05 4928 0.117E-02 50 F= -.67716684E+03 E0= -.67716684E+03 d E =-.141207E-02 curvature: -3.00 expect dE=-0.178E-01 dE for cont linesearch -0.379E-05 trial: gam= 2.48336 g(F)= 0.542E-02 g(S)= 0.506E-03 ort =-0.158E-03 (trialstep = 0.819E-01) search vector abs. value= 0.126E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677167141627E+03 -0.30067E-03 -0.64794E-02 4224 0.441E-01 0.760E-02 DAV: 2 -0.677167273311E+03 -0.13168E-03 -0.16246E-03 5120 0.682E-02 0.383E-02 DAV: 3 -0.677167264156E+03 0.91552E-05 -0.33784E-05 5440 0.117E-02 51 F= -.67716726E+03 E0= -.67716726E+03 d E =-.422902E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000423 1 .order -0.000430 -0.000454 -0.000407 step: 0.3277(harm= 0.8005) dis= 0.00682 next Energy= -677.169057 (dE=-0.222E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677167203246E+03 0.70065E-04 -0.57867E-01 4224 0.132E+00 0.222E-01 DAV: 2 -0.677168301862E+03 -0.10986E-02 -0.13921E-02 5056 0.202E-01 0.118E-01 DAV: 3 -0.677168221670E+03 0.80192E-04 -0.32709E-04 5504 0.353E-02 0.739E-02 DAV: 4 -0.677168204441E+03 0.17229E-04 -0.26137E-04 5184 0.346E-02 0.229E-02 DAV: 5 -0.677168204860E+03 -0.41888E-06 -0.42857E-05 5088 0.150E-02 52 F= -.67716820E+03 E0= -.67716820E+03 d E =-.136361E-02 curvature: -5.19 expect dE=-0.230E-01 dE for cont linesearch -0.334E-03 ZBRENT: increasing intervall opt : 0.8194 next Energy= -677.168566 (dE=-0.172E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677164395417E+03 0.38090E-02 -0.23320E+00 4224 0.264E+00 0.442E-01 DAV: 2 -0.677169009315E+03 -0.46139E-02 -0.57206E-02 5120 0.407E-01 0.233E-01 DAV: 3 -0.677168669693E+03 0.33962E-03 -0.12302E-03 5440 0.691E-02 0.148E-01 DAV: 4 -0.677168592218E+03 0.77474E-04 -0.10841E-03 5184 0.696E-02 0.444E-02 DAV: 5 -0.677168591975E+03 0.24320E-06 -0.17634E-04 5216 0.303E-02 0.248E-02 DAV: 6 -0.677168591123E+03 0.85174E-06 -0.50770E-05 5120 0.143E-02 53 F= -.67716859E+03 E0= -.67716859E+03 d E =-.174987E-02 curvature: -5.61 expect dE=-0.437E-01 dE for cont linesearch -0.728E-04 trial: gam= 0.93555 g(F)= 0.708E-02 g(S)= 0.717E-03 ort =-0.128E-02 (trialstep = 0.229E+00) search vector abs. value= 0.116E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677168999454E+03 -0.40748E-03 -0.42452E-01 4224 0.113E+00 0.214E-01 DAV: 2 -0.677169838943E+03 -0.83949E-03 -0.10607E-02 5152 0.175E-01 0.120E-01 DAV: 3 -0.677169761710E+03 0.77233E-04 -0.23791E-04 5440 0.308E-02 0.759E-02 DAV: 4 -0.677169743174E+03 0.18535E-04 -0.15876E-04 5184 0.273E-02 0.175E-02 DAV: 5 -0.677169745112E+03 -0.19374E-05 -0.24613E-05 4512 0.107E-02 54 F= -.67716975E+03 E0= -.67716975E+03 d E =-.115399E-02 trial-energy change: -0.001154 1 .order -0.001157 -0.001513 -0.000802 step: 0.4879(harm= 0.4879) dis= 0.00986 next Energy= -677.170200 (dE=-0.161E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677169265835E+03 0.47734E-03 -0.53830E-01 4224 0.127E+00 0.244E-01 DAV: 2 -0.677170327333E+03 -0.10615E-02 -0.13415E-02 5152 0.197E-01 0.136E-01 DAV: 3 -0.677170227262E+03 0.10007E-03 -0.29879E-04 5440 0.348E-02 0.848E-02 DAV: 4 -0.677170204051E+03 0.23211E-04 -0.20331E-04 5184 0.306E-02 0.196E-02 DAV: 5 -0.677170206295E+03 -0.22439E-05 -0.31568E-05 4928 0.122E-02 55 F= -.67717021E+03 E0= -.67717021E+03 d E =-.161517E-02 curvature: -4.30 expect dE=-0.223E-01 dE for cont linesearch -0.239E-06 trial: gam= 0.44722 g(F)= 0.493E-02 g(S)= 0.268E-03 ort = 0.803E-04 (trialstep = 0.281E+00) search vector abs. value= 0.285E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677171031474E+03 -0.82742E-03 -0.20519E-01 4224 0.800E-01 0.148E-01 DAV: 2 -0.677171371377E+03 -0.33990E-03 -0.49527E-03 5216 0.127E-01 0.778E-02 DAV: 3 -0.677171338199E+03 0.33178E-04 -0.18236E-04 5440 0.267E-02 0.464E-02 DAV: 4 -0.677171325965E+03 0.12234E-04 -0.62461E-05 5184 0.160E-02 0.189E-02 DAV: 5 -0.677171324305E+03 0.16602E-05 -0.10489E-05 4064 0.102E-02 56 F= -.67717132E+03 E0= -.67717132E+03 d E =-.111801E-02 trial-energy change: -0.001118 1 .order -0.001104 -0.001472 -0.000737 step: 0.5627(harm= 0.5627) dis= 0.00508 next Energy= -677.171680 (dE=-0.147E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677171402232E+03 -0.76267E-04 -0.20563E-01 4224 0.801E-01 0.149E-01 DAV: 2 -0.677171740054E+03 -0.33782E-03 -0.49428E-03 5216 0.127E-01 0.783E-02 DAV: 3 -0.677171704735E+03 0.35319E-04 -0.17705E-04 5440 0.264E-02 0.464E-02 DAV: 4 -0.677171690848E+03 0.13887E-04 -0.63336E-05 5184 0.161E-02 0.189E-02 DAV: 5 -0.677171688533E+03 0.23156E-05 -0.10825E-05 4064 0.106E-02 57 F= -.67717169E+03 E0= -.67717169E+03 d E =-.148224E-02 curvature: -1.53 expect dE=-0.559E-02 dE for cont linesearch -0.117E-06 trial: gam= 0.77699 g(F)= 0.350E-02 g(S)= 0.155E-03 ort =-0.466E-04 (trialstep = 0.337E+00) search vector abs. value= 0.208E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677172129211E+03 -0.43836E-03 -0.24101E-01 4224 0.909E-01 0.292E-01 DAV: 2 -0.677172551757E+03 -0.42255E-03 -0.61593E-03 5280 0.141E-01 0.826E-02 DAV: 3 -0.677172488777E+03 0.62980E-04 -0.20697E-04 5536 0.303E-02 0.431E-02 DAV: 4 -0.677172474706E+03 0.14071E-04 -0.73697E-05 5184 0.195E-02 0.160E-02 DAV: 5 -0.677172474179E+03 0.52686E-06 -0.11275E-05 3584 0.733E-03 58 F= -.67717247E+03 E0= -.67717247E+03 d E =-.785646E-03 trial-energy change: -0.000786 1 .order -0.000776 -0.001220 -0.000331 step: 0.4631(harm= 0.4631) dis= 0.00384 next Energy= -677.172526 (dE=-0.837E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677172492247E+03 -0.17542E-04 -0.33503E-02 4288 0.339E-01 0.112E-01 DAV: 2 -0.677172552552E+03 -0.60305E-04 -0.86584E-04 5280 0.526E-02 0.316E-02 DAV: 3 -0.677172543628E+03 0.89245E-05 -0.26818E-05 5056 0.111E-02 59 F= -.67717254E+03 E0= -.67717254E+03 d E =-.855095E-03 curvature: -1.33 expect dE=-0.193E-02 dE for cont linesearch -0.346E-06 trial: gam= 0.34773 g(F)= 0.135E-02 g(S)= 0.102E-03 ort = 0.735E-04 (trialstep = 0.363E+00) search vector abs. value= 0.402E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677172899170E+03 -0.34662E-03 -0.53019E-02 4288 0.427E-01 0.109E-01 DAV: 2 -0.677172990245E+03 -0.91075E-04 -0.13588E-03 5248 0.659E-02 0.554E-02 DAV: 3 -0.677172978203E+03 0.12042E-04 -0.34548E-05 5344 0.131E-02 0.317E-02 DAV: 4 -0.677172974826E+03 0.33773E-05 -0.20935E-05 4064 0.101E-02 60 F= -.67717297E+03 E0= -.67717297E+03 d E =-.431198E-03 trial-energy change: -0.000431 1 .order -0.000420 -0.000536 -0.000304 step: 0.8384(harm= 0.8384) dis= 0.00311 next Energy= -677.173163 (dE=-0.619E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677173067173E+03 -0.88970E-04 -0.92081E-02 4288 0.562E-01 0.144E-01 DAV: 2 -0.677173229873E+03 -0.16270E-03 -0.24115E-03 5248 0.875E-02 0.731E-02 DAV: 3 -0.677173209032E+03 0.20841E-04 -0.59103E-05 5536 0.170E-02 0.417E-02 DAV: 4 -0.677173203224E+03 0.58086E-05 -0.36969E-05 5024 0.133E-02 61 F= -.67717320E+03 E0= -.67717320E+03 d E =-.659596E-03 curvature: -1.14 expect dE=-0.299E-02 dE for cont linesearch -0.237E-08 trial: gam= 1.81337 g(F)= 0.253E-02 g(S)= 0.950E-04 ort = 0.289E-05 (trialstep = 0.116E+00) search vector abs. value= 0.158E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677173464948E+03 -0.25592E-03 -0.21410E-02 4288 0.262E-01 0.527E-02 DAV: 2 -0.677173503791E+03 -0.38843E-04 -0.55777E-04 5184 0.414E-02 0.229E-02 DAV: 3 -0.677173499517E+03 0.42745E-05 -0.11321E-05 3648 0.795E-03 62 F= -.67717350E+03 E0= -.67717350E+03 d E =-.296293E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000296 1 .order -0.000291 -0.000306 -0.000276 step: 0.4641(harm= 1.2042) dis= 0.00299 next Energy= -677.174789 (dE=-0.159E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677173815042E+03 -0.31125E-03 -0.19052E-01 4224 0.782E-01 0.155E-01 DAV: 2 -0.677174146630E+03 -0.33159E-03 -0.48016E-03 5184 0.122E-01 0.682E-02 DAV: 3 -0.677174109220E+03 0.37410E-04 -0.11024E-04 5440 0.228E-02 0.386E-02 DAV: 4 -0.677174098219E+03 0.11001E-04 -0.59502E-05 5184 0.163E-02 0.135E-02 DAV: 5 -0.677174096618E+03 0.16008E-05 -0.10323E-05 3744 0.844E-03 63 F= -.67717410E+03 E0= -.67717410E+03 d E =-.893395E-03 curvature: -1.95 expect dE=-0.241E-02 dE for cont linesearch -0.141E-03 ZBRENT: increasing intervall opt : 1.1602 next Energy= -677.173930 (dE=-0.727E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677172815178E+03 0.12830E-02 -0.76687E-01 4224 0.157E+00 0.310E-01 DAV: 2 -0.677174199881E+03 -0.13847E-02 -0.19617E-02 5184 0.245E-01 0.134E-01 DAV: 3 -0.677174048626E+03 0.15126E-03 -0.43511E-04 5408 0.455E-02 0.758E-02 DAV: 4 -0.677174006640E+03 0.41985E-04 -0.23426E-04 5184 0.321E-02 0.265E-02 DAV: 5 -0.677174004430E+03 0.22103E-05 -0.45496E-05 5312 0.164E-02 64 F= -.67717400E+03 E0= -.67717400E+03 d E =-.801206E-03 curvature: 2.30 expect dE= 0.153E-01 dE for cont linesearch 0.291E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7639 next Energy= -677.174257 (dE=-0.105E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677173891277E+03 0.11536E-03 -0.24845E-01 4224 0.893E-01 0.173E-01 DAV: 2 -0.677174326143E+03 -0.43487E-03 -0.63228E-03 5184 0.140E-01 0.776E-02 DAV: 3 -0.677174274346E+03 0.51797E-04 -0.14390E-04 5376 0.260E-02 0.438E-02 DAV: 4 -0.677174261688E+03 0.12658E-04 -0.78854E-05 5184 0.181E-02 0.152E-02 DAV: 5 -0.677174263666E+03 -0.19776E-05 -0.12851E-05 4096 0.868E-03 65 F= -.67717426E+03 E0= -.67717426E+03 d E =-.106044E-02 curvature: -1.27 expect dE=-0.314E-02 dE for cont linesearch -0.309E-07 trial: gam= 0.99913 g(F)= 0.242E-02 g(S)= 0.456E-04 ort = 0.196E-04 (trialstep = 0.212E+00) search vector abs. value= 0.183E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677174535892E+03 -0.27420E-03 -0.88707E-02 4224 0.537E-01 0.995E-02 DAV: 2 -0.677174708000E+03 -0.17211E-03 -0.21807E-03 5248 0.826E-02 0.550E-02 DAV: 3 -0.677174690498E+03 0.17503E-04 -0.50220E-05 5504 0.152E-02 0.334E-02 DAV: 4 -0.677174684840E+03 0.56576E-05 -0.36296E-05 5216 0.126E-02 66 F= -.67717468E+03 E0= -.67717468E+03 d E =-.421175E-03 trial-energy change: -0.000421 1 .order -0.000401 -0.000529 -0.000273 step: 0.4394(harm= 0.4394) dis= 0.00324 next Energy= -677.174811 (dE=-0.547E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677174707734E+03 -0.17236E-04 -0.10157E-01 4224 0.574E-01 0.110E-01 DAV: 2 -0.677174905597E+03 -0.19786E-03 -0.25277E-03 5280 0.889E-02 0.593E-02 DAV: 3 -0.677174886617E+03 0.18981E-04 -0.58444E-05 5504 0.165E-02 0.354E-02 DAV: 4 -0.677174880823E+03 0.57941E-05 -0.41007E-05 5216 0.135E-02 67 F= -.67717488E+03 E0= -.67717488E+03 d E =-.617157E-03 curvature: -1.62 expect dE=-0.163E-02 dE for cont linesearch -0.185E-05 trial: gam= 0.28709 g(F)= 0.893E-03 g(S)= 0.117E-03 ort = 0.145E-03 (trialstep = 0.258E+00) search vector abs. value= 0.260E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677175107345E+03 -0.22073E-03 -0.13513E-02 4608 0.218E-01 0.548E-02 DAV: 2 -0.677175123389E+03 -0.16044E-04 -0.36351E-04 5248 0.344E-02 0.267E-02 DAV: 3 -0.677175119474E+03 0.39157E-05 -0.11277E-05 3552 0.777E-03 68 F= -.67717512E+03 E0= -.67717512E+03 d E =-.238651E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000239 1 .order -0.000239 -0.000271 -0.000207 step: 1.0310(harm= 1.0904) dis= 0.00338 next Energy= -677.175454 (dE=-0.573E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677175246310E+03 -0.12292E-03 -0.12021E-01 4224 0.649E-01 0.160E-01 DAV: 2 -0.677175391106E+03 -0.14480E-03 -0.31764E-03 5280 0.102E-01 0.789E-02 DAV: 3 -0.677175359092E+03 0.32013E-04 -0.11572E-04 5408 0.225E-02 0.466E-02 DAV: 4 -0.677175352404E+03 0.66883E-05 -0.46847E-05 5248 0.143E-02 69 F= -.67717535E+03 E0= -.67717535E+03 d E =-.471581E-03 curvature: -1.34 expect dE=-0.315E-02 dE for cont linesearch -0.161E-04 trial: gam= 2.59793 g(F)= 0.232E-02 g(S)= 0.267E-04 ort =-0.177E-03 (trialstep = 0.565E-01) search vector abs. value= 0.190E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677175451314E+03 -0.92222E-04 -0.57729E-03 4608 0.135E-01 0.287E-02 DAV: 2 -0.677175459920E+03 -0.86058E-05 -0.15380E-04 5248 0.219E-02 0.121E-02 DAV: 3 -0.677175459349E+03 0.57134E-06 -0.36059E-06 2912 0.434E-03 70 F= -.67717546E+03 E0= -.67717546E+03 d E =-.106945E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000107 1 .order -0.000104 -0.000107 -0.000101 step: 0.2260(harm= 1.1027) dis= 0.00168 next Energy= -677.176393 (dE=-0.104E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677175629634E+03 -0.16971E-03 -0.51528E-02 4224 0.403E-01 0.774E-02 DAV: 2 -0.677175701753E+03 -0.72119E-04 -0.12899E-03 5184 0.627E-02 0.342E-02 DAV: 3 -0.677175691918E+03 0.98345E-05 -0.33195E-05 5248 0.123E-02 71 F= -.67717569E+03 E0= -.67717569E+03 d E =-.339514E-03 curvature: -1.65 expect dE=-0.270E-02 dE for cont linesearch -0.113E-03 ZBRENT: increasing intervall opt : 0.5651 next Energy= -677.175859 (dE=-0.506E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677175596264E+03 0.10549E-03 -0.20584E-01 4224 0.805E-01 0.156E-01 DAV: 2 -0.677175874987E+03 -0.27872E-03 -0.51060E-03 5184 0.125E-01 0.701E-02 DAV: 3 -0.677175834261E+03 0.40726E-04 -0.13785E-04 5376 0.251E-02 0.413E-02 DAV: 4 -0.677175826739E+03 0.75222E-05 -0.68994E-05 5184 0.175E-02 72 F= -.67717583E+03 E0= -.67717583E+03 d E =-.474335E-03 curvature: -2.43 expect dE=-0.406E-02 dE for cont linesearch -0.161E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4847 next Energy= -677.175841 (dE=-0.489E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677175821637E+03 0.12624E-04 -0.11674E-02 4416 0.192E-01 0.336E-02 DAV: 2 -0.677175842279E+03 -0.20642E-04 -0.29842E-04 5152 0.299E-02 0.163E-02 DAV: 3 -0.677175839903E+03 0.23763E-05 -0.58599E-06 3200 0.564E-03 73 F= -.67717584E+03 E0= -.67717584E+03 d E =-.487499E-03 curvature: -2.15 expect dE=-0.339E-02 dE for cont linesearch -0.185E-06 trial: gam= 0.16860 g(F)= 0.140E-02 g(S)= 0.174E-03 ort = 0.404E-04 (trialstep = 0.142E+00) search vector abs. value= 0.213E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677176017619E+03 -0.17534E-03 -0.67769E-03 4352 0.148E-01 0.478E-02 DAV: 2 -0.677176030300E+03 -0.12681E-04 -0.21191E-04 5344 0.258E-02 0.253E-02 DAV: 3 -0.677176027416E+03 0.28840E-05 -0.81835E-06 3392 0.684E-03 74 F= -.67717603E+03 E0= -.67717603E+03 d E =-.187513E-03 trial-energy change: -0.000188 1 .order -0.000188 -0.000225 -0.000151 step: 0.4328(harm= 0.4328) dis= 0.00105 next Energy= -677.176182 (dE=-0.342E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677176136763E+03 -0.10646E-03 -0.27535E-02 4352 0.298E-01 0.990E-02 DAV: 2 -0.677176181717E+03 -0.44954E-04 -0.80148E-04 5376 0.507E-02 0.527E-02 DAV: 3 -0.677176170713E+03 0.11004E-04 -0.38249E-05 5312 0.139E-02 0.259E-02 DAV: 4 -0.677176167968E+03 0.27448E-05 -0.14293E-05 4384 0.840E-03 75 F= -.67717617E+03 E0= -.67717617E+03 d E =-.328065E-03 curvature: -0.29 expect dE=-0.257E-03 dE for cont linesearch -0.144E-05 trial: gam= 0.63665 g(F)= 0.879E-03 g(S)= 0.333E-05 ort =-0.103E-03 (trialstep = 0.200E+00) search vector abs. value= 0.161E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677176307625E+03 -0.13691E-03 -0.61539E-03 4608 0.150E-01 0.422E-02 DAV: 2 -0.677176312899E+03 -0.52740E-05 -0.16616E-04 5376 0.242E-02 0.194E-02 DAV: 3 -0.677176310921E+03 0.19781E-05 -0.66718E-06 3264 0.567E-03 76 F= -.67717631E+03 E0= -.67717631E+03 d E =-.142953E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000143 1 .order -0.000146 -0.000164 -0.000128 step: 0.8012(harm= 0.9087) dis= 0.00156 next Energy= -677.176539 (dE=-0.371E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677176486994E+03 -0.17410E-03 -0.54986E-02 4352 0.448E-01 0.123E-01 DAV: 2 -0.677176524514E+03 -0.37520E-04 -0.14096E-03 5376 0.708E-02 0.589E-02 DAV: 3 -0.677176509342E+03 0.15172E-04 -0.69587E-05 5312 0.167E-02 0.307E-02 DAV: 4 -0.677176504669E+03 0.46731E-05 -0.32665E-05 4704 0.120E-02 77 F= -.67717650E+03 E0= -.67717650E+03 d E =-.336701E-03 curvature: -0.88 expect dE=-0.643E-03 dE for cont linesearch -0.430E-06 trial: gam= 0.70906 g(F)= 0.706E-03 g(S)= 0.274E-04 ort =-0.281E-04 (trialstep = 0.320E+00) search vector abs. value= 0.150E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677176644420E+03 -0.13508E-03 -0.17851E-02 4480 0.248E-01 0.739E-02 DAV: 2 -0.677176674156E+03 -0.29736E-04 -0.46972E-04 5312 0.399E-02 0.435E-02 DAV: 3 -0.677176667513E+03 0.66427E-05 -0.20664E-05 4128 0.110E-02 78 F= -.67717667E+03 E0= -.67717667E+03 d E =-.162844E-03 trial-energy change: -0.000163 1 .order -0.000164 -0.000229 -0.000099 step: 0.5666(harm= 0.5666) dis= 0.00100 next Energy= -677.176707 (dE=-0.202E-03) reached required accuracy - stopping structural energy minimisation