Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100 Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on 1 cores, 3 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | 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 !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR SiO C H POSCAR found : 4 types and 424 ions NWRITE = 1 NWRITE = 1 NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 84 x 84 x 84... creating 32 CUFFT plans with grid size 84 x 84 x 84... creating 32 CUFFT plans with grid size 84 x 84 x 84... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.646505189906E+04 0.64651E+04 -0.51803E+05 1713 0.107E+03 DAV: 2 -0.190476608293E+04 -0.83698E+04 -0.81086E+04 2070 0.272E+02 DAV: 3 -0.269614487778E+04 -0.79138E+03 -0.78684E+03 2067 0.890E+01 DAV: 4 -0.271348711858E+04 -0.17342E+02 -0.17292E+02 2049 0.141E+01 DAV: 5 -0.271397457465E+04 -0.48746E+00 -0.48693E+00 2103 0.217E+00 0.114E+02 DAV: 6 -0.244581483686E+04 0.26816E+03 -0.93345E+02 1896 0.299E+01 0.555E+01 DAV: 7 -0.243275979564E+04 0.13055E+02 -0.54865E+01 2175 0.751E+00 0.248E+01 DAV: 8 -0.242915011933E+04 0.36097E+01 -0.90461E+00 2058 0.390E+00 0.972E+00 DAV: 9 -0.242866773751E+04 0.48238E+00 -0.19431E+00 2058 0.179E+00 0.192E+00 DAV: 10 -0.242875354844E+04 -0.85811E-01 -0.39285E-01 2103 0.783E-01 0.120E+00 DAV: 11 -0.242877272815E+04 -0.19180E-01 -0.66168E-02 2004 0.388E-01 0.706E-01 DAV: 12 -0.242878410545E+04 -0.11377E-01 -0.64948E-02 2229 0.363E-01 0.476E-01 DAV: 13 -0.242878378789E+04 0.31756E-03 -0.50846E-02 2139 0.224E-01 0.213E-01 DAV: 14 -0.242878285867E+04 0.92923E-03 -0.69680E-03 2076 0.133E-01 0.190E-01 DAV: 15 -0.242878198578E+04 0.87289E-03 -0.34283E-03 2112 0.948E-02 0.110E-01 DAV: 16 -0.242878142518E+04 0.56060E-03 -0.22536E-03 2373 0.746E-02 0.770E-02 DAV: 17 -0.242878099810E+04 0.42708E-03 -0.72862E-04 2067 0.674E-02 0.447E-02 DAV: 18 -0.242878101347E+04 -0.15363E-04 -0.76191E-04 2049 0.343E-02 0.286E-02 DAV: 19 -0.242878100256E+04 0.10906E-04 -0.56677E-05 2013 0.110E-02 0.200E-02 DAV: 20 -0.242878099539E+04 0.71737E-05 -0.23700E-05 1563 0.110E-02 1 F= -.24287810E+04 E0= -.24287894E+04 d E =-.242878E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.236E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.236E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242862282293E+04 0.15818E+00 -0.26037E+01 1704 0.613E+00 0.218E+00 DAV: 2 -0.242868113931E+04 -0.58316E-01 -0.95508E-01 2067 0.111E+00 0.965E-01 DAV: 3 -0.242865931859E+04 0.21821E-01 -0.55782E-02 2076 0.359E-01 0.564E-01 DAV: 4 -0.242864898153E+04 0.10337E-01 -0.33214E-02 2067 0.319E-01 0.285E-01 DAV: 5 -0.242864366265E+04 0.53189E-02 -0.19813E-02 2058 0.220E-01 0.283E-01 DAV: 6 -0.242864503534E+04 -0.13727E-02 -0.57335E-03 1914 0.819E-02 0.305E-01 DAV: 7 -0.242864502600E+04 0.93391E-05 -0.13250E-04 2067 0.139E-02 0.298E-01 DAV: 8 -0.242864760977E+04 -0.25838E-02 -0.45170E-03 2643 0.131E-01 0.233E-01 DAV: 9 -0.242865215376E+04 -0.45440E-02 -0.11289E-02 2085 0.173E-01 0.432E-01 DAV: 10 -0.242865521748E+04 -0.30637E-02 -0.44640E-03 2157 0.117E-01 0.552E-01 DAV: 11 -0.242866581703E+04 -0.10600E-01 -0.48363E-03 2868 0.257E-01 0.801E-01 DAV: 12 -0.242867594419E+04 -0.10127E-01 -0.15522E-02 2058 0.190E-01 0.103E+00 DAV: 13 -0.242866960049E+04 0.63437E-02 -0.44005E-03 2094 0.136E-01 0.103E+00 DAV: 14 -0.242866168425E+04 0.79162E-02 -0.42566E-03 2553 0.155E-01 0.877E-01 DAV: 15 -0.242865337553E+04 0.83087E-02 -0.10504E-02 2490 0.214E-01 0.615E-01 DAV: 16 -0.242864655432E+04 0.68212E-02 -0.92004E-03 2463 0.233E-01 0.412E-01 DAV: 17 -0.242864468697E+04 0.18674E-02 -0.72967E-03 2031 0.117E-01 0.359E-01 DAV: 18 -0.242864206839E+04 0.26186E-02 -0.67555E-04 3012 0.653E-02 0.403E-01 DAV: 19 -0.242864200698E+04 0.61414E-04 -0.59566E-04 1941 0.244E-02 0.382E-01 DAV: 20 -0.242864199328E+04 0.13695E-04 -0.70590E-06 1347 0.282E-03 0.381E-01 DAV: 21 -0.242864247675E+04 -0.48347E-03 -0.47357E-06 1464 0.100E-02 0.369E-01 DAV: 22 -0.242864173227E+04 0.74448E-03 -0.68586E-05 2004 0.190E-02 0.407E-01 DAV: 23 -0.242864193454E+04 -0.20227E-03 -0.17421E-05 1482 0.626E-03 0.400E-01 DAV: 24 -0.242864171681E+04 0.21773E-03 -0.59396E-06 1149 0.574E-03 0.407E-01 DAV: 25 -0.242864167894E+04 0.37866E-04 -0.60807E-06 987 0.264E-03 0.407E-01 DAV: 26 -0.242864129534E+04 0.38361E-03 -0.29131E-05 1752 0.120E-02 0.418E-01 DAV: 27 -0.242864187673E+04 -0.58140E-03 -0.31089E-05 1815 0.153E-02 0.394E-01 DAV: 28 -0.242864574111E+04 -0.38644E-02 -0.67725E-04 2742 0.107E-01 0.341E-01 DAV: 29 -0.242864723724E+04 -0.14961E-02 -0.16701E-03 2049 0.600E-02 0.357E-01 DAV: 30 -0.242864731794E+04 -0.80697E-04 -0.37057E-04 1914 0.203E-02 0.358E-01 DAV: 31 -0.242864707903E+04 0.23891E-03 -0.74795E-06 1419 0.893E-03 0.349E-01 DAV: 32 -0.242864668139E+04 0.39764E-03 -0.95564E-04 1923 0.325E-02 0.254E-01 DAV: 33 -0.242864806747E+04 -0.13861E-02 -0.12345E-04 2373 0.515E-02 0.218E-01 DAV: 34 -0.242864915677E+04 -0.10893E-02 -0.30124E-04 2256 0.444E-02 0.207E-01 DAV: 35 -0.242864837350E+04 0.78327E-03 -0.11084E-04 2130 0.342E-02 0.221E-01 DAV: 36 -0.242864950289E+04 -0.11294E-02 0.32438E-06 1923 0.459E-02 0.205E-01 DAV: 37 -0.242865026253E+04 -0.75964E-03 -0.39187E-04 2058 0.367E-02 0.203E-01 DAV: 38 -0.242865029370E+04 -0.31169E-04 -0.20090E-04 1923 0.143E-02 0.209E-01 DAV: 39 -0.242865012984E+04 0.16386E-03 -0.98784E-07 1338 0.721E-03 0.210E-01 DAV: 40 -0.242865105576E+04 -0.92592E-03 -0.91622E-05 2454 0.388E-02 0.212E-01 DAV: 41 -0.242865140051E+04 -0.34475E-03 -0.25280E-04 2022 0.190E-02 0.228E-01 DAV: 42 -0.242865132868E+04 0.71827E-04 -0.20777E-05 1419 0.592E-03 0.227E-01 DAV: 43 -0.242865126787E+04 0.60809E-04 -0.36970E-06 987 0.313E-03 0.226E-01 DAV: 44 -0.242865204432E+04 -0.77645E-03 -0.55112E-05 2229 0.281E-02 0.241E-01 DAV: 45 -0.242865174639E+04 0.29793E-03 -0.22771E-05 1644 0.106E-02 0.236E-01 DAV: 46 -0.242865220698E+04 -0.46059E-03 -0.65614E-05 2319 0.193E-02 0.251E-01 DAV: 47 -0.242865334036E+04 -0.11334E-02 -0.65538E-04 2193 0.437E-02 0.307E-01 DAV: 48 -0.242865340080E+04 -0.60438E-04 -0.17551E-04 1950 0.144E-02 0.314E-01 DAV: 49 -0.242865425670E+04 -0.85590E-03 -0.10451E-04 2301 0.264E-02 0.341E-01 DAV: 50 -0.242865485886E+04 -0.60216E-03 -0.15086E-04 2139 0.224E-02 0.359E-01 DAV: 51 -0.242865688238E+04 -0.20235E-02 -0.21071E-04 2553 0.601E-02 0.394E-01 DAV: 52 -0.242866068382E+04 -0.38014E-02 -0.20055E-03 2517 0.103E-01 0.511E-01 DAV: 53 -0.242866065409E+04 0.29732E-04 -0.14911E-03 1905 0.374E-02 0.558E-01 DAV: 54 -0.242866089286E+04 -0.23876E-03 -0.14365E-05 1653 0.736E-03 0.559E-01 DAV: 55 -0.242866091674E+04 -0.23884E-04 -0.19847E-05 1329 0.464E-03 0.567E-01 DAV: 56 -0.242866165563E+04 -0.73889E-03 -0.36561E-05 1887 0.190E-02 0.570E-01 DAV: 57 -0.242865466132E+04 0.69943E-02 -0.15168E-03 3012 0.168E-01 0.456E-01 DAV: 58 -0.242865573714E+04 -0.10758E-02 -0.20060E-03 2004 0.469E-02 0.388E-01 DAV: 59 -0.242865732872E+04 -0.15916E-02 -0.15506E-04 2418 0.527E-02 0.383E-01 DAV: 60 -0.242866084965E+04 -0.35209E-02 -0.88157E-04 2445 0.955E-02 0.423E-01 DAV: 61 -0.242866431432E+04 -0.34647E-02 -0.16352E-03 2346 0.896E-02 0.463E-01 DAV: 62 -0.242866605861E+04 -0.17443E-02 -0.11357E-03 2022 0.604E-02 0.476E-01 DAV: 63 -0.242866618998E+04 -0.13136E-03 -0.45249E-04 1923 0.217E-02 0.493E-01 DAV: 64 -0.242866622001E+04 -0.30031E-04 -0.57054E-06 1374 0.258E-03 0.494E-01 DAV: 65 -0.242866611338E+04 0.10663E-03 -0.16225E-05 1419 0.525E-03 0.501E-01 DAV: 66 -0.242866610447E+04 0.89083E-05 -0.30263E-06 987 0.179E-03 2 F= -.24286661E+04 E0= -.24286745E+04 d E =0.114891E+00 trial-energy change: 0.114891 1 .order 0.121540 -0.235559 0.478638 step: 0.3424(harm= 0.3298) dis= 0.00673 next Energy= -2428.821590 (dE=-0.406E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242880419458E+04 -0.13808E+00 -0.11267E+01 1704 0.404E+00 0.150E+00 DAV: 2 -0.242882944518E+04 -0.25251E-01 -0.43579E-01 2067 0.756E-01 0.636E-01 DAV: 3 -0.242882200805E+04 0.74371E-02 -0.23147E-02 2085 0.221E-01 0.370E-01 DAV: 4 -0.242881939831E+04 0.26097E-02 -0.13965E-02 2049 0.176E-01 0.167E-01 DAV: 5 -0.242881902823E+04 0.37008E-03 -0.53737E-03 2058 0.928E-02 0.117E-01 DAV: 6 -0.242881885225E+04 0.17598E-03 -0.14223E-03 2085 0.549E-02 0.752E-02 DAV: 7 -0.242881876747E+04 0.84779E-04 -0.26626E-04 2049 0.266E-02 0.445E-02 DAV: 8 -0.242881869034E+04 0.77131E-04 -0.48054E-05 1842 0.244E-02 0.222E-02 DAV: 9 -0.242881865942E+04 0.30926E-04 -0.92378E-05 2112 0.225E-02 0.113E-02 DAV: 10 -0.242881865804E+04 0.13784E-05 -0.76571E-05 2058 0.131E-02 3 F= -.24288187E+04 E0= -.24288276E+04 d E =-.376627E-01 curvature: -0.16 expect dE=-0.631E-02 dE for cont linesearch -0.186E-03 ZBRENT: interpolating opt : 0.3202 next Energy= -2428.818839 (dE=-0.378E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242881883047E+04 -0.17105E-03 -0.12903E-02 1770 0.137E-01 0.463E-02 DAV: 2 -0.242881885309E+04 -0.22622E-04 -0.47375E-04 2076 0.252E-02 0.224E-02 DAV: 3 -0.242881883973E+04 0.13360E-04 -0.31852E-05 1581 0.876E-03 0.139E-02 DAV: 4 -0.242881883315E+04 0.65775E-05 -0.23838E-05 1374 0.857E-03 4 F= -.24288188E+04 E0= -.24288277E+04 d E =-.378378E-01 curvature: -0.16 expect dE=-0.525E-02 dE for cont linesearch -0.332E-06 trial: gam= 0.14209 g(F)= 0.328E-01 g(S)= 0.000E+00 ort =-0.699E-03 (trialstep = 0.864E+00) search vector abs. value= 0.373E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882005040E+04 -0.12107E-02 -0.34332E+00 1704 0.222E+00 0.627E-01 DAV: 2 -0.242882692498E+04 -0.68746E-02 -0.10423E-01 2067 0.353E-01 0.311E-01 DAV: 3 -0.242882533327E+04 0.15917E-02 -0.90743E-03 2121 0.105E-01 0.183E-01 DAV: 4 -0.242882488802E+04 0.44526E-03 -0.33514E-03 2031 0.610E-02 0.102E-01 DAV: 5 -0.242882470711E+04 0.18091E-03 -0.96326E-04 2085 0.400E-02 0.371E-02 DAV: 6 -0.242882469508E+04 0.12026E-04 -0.26177E-04 2085 0.270E-02 0.238E-02 DAV: 7 -0.242882469006E+04 0.50192E-05 -0.92053E-05 2040 0.137E-02 5 F= -.24288247E+04 E0= -.24288340E+04 d E =-.585691E-02 trial-energy change: -0.005857 1 .order -0.006005 -0.028229 0.016218 step: 0.5447(harm= 0.5488) dis= 0.00393 next Energy= -2428.827694 (dE=-0.886E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882707921E+04 -0.23841E-02 -0.46949E-01 1704 0.822E-01 0.226E-01 DAV: 2 -0.242882798230E+04 -0.90309E-03 -0.13571E-02 2058 0.128E-01 0.112E-01 DAV: 3 -0.242882779452E+04 0.18778E-03 -0.12062E-03 2112 0.364E-02 0.689E-02 DAV: 4 -0.242882773279E+04 0.61733E-04 -0.45097E-04 2049 0.219E-02 0.386E-02 DAV: 5 -0.242882771139E+04 0.21404E-04 -0.14210E-04 2049 0.139E-02 0.132E-02 DAV: 6 -0.242882771199E+04 -0.60473E-06 -0.31522E-05 1644 0.833E-03 6 F= -.24288277E+04 E0= -.24288369E+04 d E =-.887884E-02 curvature: -0.31 expect dE=-0.669E-02 dE for cont linesearch -0.341E-07 trial: gam= 0.64496 g(F)= 0.213E-01 g(S)= 0.000E+00 ort = 0.638E-04 (trialstep = 0.800E+00) search vector abs. value= 0.369E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883328850E+04 -0.55771E-02 -0.25653E+00 1704 0.194E+00 0.450E-01 DAV: 2 -0.242883772741E+04 -0.44389E-02 -0.67684E-02 2058 0.280E-01 0.235E-01 DAV: 3 -0.242883688463E+04 0.84278E-03 -0.61809E-03 2094 0.731E-02 0.140E-01 DAV: 4 -0.242883662495E+04 0.25968E-03 -0.15022E-03 2031 0.410E-02 0.811E-02 DAV: 5 -0.242883651655E+04 0.10840E-03 -0.67170E-04 2049 0.341E-02 0.261E-02 DAV: 6 -0.242883651503E+04 0.15235E-05 -0.17380E-04 2067 0.198E-02 0.183E-02 DAV: 7 -0.242883650948E+04 0.55462E-05 -0.50091E-05 1941 0.110E-02 7 F= -.24288365E+04 E0= -.24288463E+04 d E =-.879749E-02 trial-energy change: -0.008797 1 .order -0.008813 -0.017102 -0.000524 step: 0.8255(harm= 0.8255) dis= 0.00489 next Energy= -2428.836534 (dE=-0.882E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883650862E+04 0.64043E-05 -0.25882E-03 1806 0.620E-02 0.184E-02 DAV: 2 -0.242883651041E+04 -0.17827E-05 -0.79567E-05 2049 0.106E-02 8 F= -.24288365E+04 E0= -.24288464E+04 d E =-.879842E-02 curvature: -0.71 expect dE=-0.141E-01 dE for cont linesearch -0.138E-07 trial: gam= 0.92109 g(F)= 0.197E-01 g(S)= 0.000E+00 ort = 0.267E-04 (trialstep = 0.582E+00) search vector abs. value= 0.511E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883994703E+04 -0.34384E-02 -0.15804E+00 1704 0.150E+00 0.324E-01 DAV: 2 -0.242884286285E+04 -0.29158E-02 -0.37791E-02 2049 0.215E-01 0.166E-01 DAV: 3 -0.242884249192E+04 0.37093E-03 -0.10958E-03 2076 0.471E-02 0.103E-01 DAV: 4 -0.242884234920E+04 0.14272E-03 -0.10461E-03 2040 0.425E-02 0.539E-02 DAV: 5 -0.242884231765E+04 0.31553E-04 -0.49067E-04 2157 0.236E-02 0.317E-02 DAV: 6 -0.242884230416E+04 0.13488E-04 -0.99897E-05 2067 0.135E-02 0.192E-02 DAV: 7 -0.242884229262E+04 0.11541E-04 -0.31431E-05 1761 0.109E-02 0.102E-02 DAV: 8 -0.242884228497E+04 0.76483E-05 -0.13907E-05 1509 0.816E-03 9 F= -.24288423E+04 E0= -.24288530E+04 d E =-.577456E-02 trial-energy change: -0.005775 1 .order -0.005825 -0.011496 -0.000155 step: 0.5901(harm= 0.5898) dis= 0.00605 next Energy= -2428.842286 (dE=-0.578E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884227518E+04 0.17440E-04 -0.32269E-04 1950 0.235E-02 0.678E-03 DAV: 2 -0.242884227283E+04 0.23521E-05 -0.25423E-05 1698 0.722E-03 10 F= -.24288423E+04 E0= -.24288532E+04 d E =-.576242E-02 curvature: -0.76 expect dE=-0.840E-02 dE for cont linesearch -0.673E-08 trial: gam= 0.54631 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.212E-04 (trialstep = 0.584E+00) search vector abs. value= 0.262E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884497893E+04 -0.27038E-02 -0.83015E-01 1704 0.108E+00 0.230E-01 DAV: 2 -0.242884656911E+04 -0.15902E-02 -0.20022E-02 2058 0.154E-01 0.124E-01 DAV: 3 -0.242884637285E+04 0.19626E-03 -0.10788E-03 2103 0.361E-02 0.804E-02 DAV: 4 -0.242884631116E+04 0.61686E-04 -0.65723E-04 2058 0.253E-02 0.485E-02 DAV: 5 -0.242884628111E+04 0.30051E-04 -0.24882E-04 2058 0.177E-02 0.150E-02 DAV: 6 -0.242884628172E+04 -0.60812E-06 -0.46349E-05 1887 0.987E-03 11 F= -.24288463E+04 E0= -.24288569E+04 d E =-.400889E-02 trial-energy change: -0.004009 1 .order -0.004010 -0.006418 -0.001602 step: 0.7776(harm= 0.7776) dis= 0.00617 next Energy= -2428.846549 (dE=-0.428E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884639619E+04 -0.11508E-03 -0.91892E-02 1716 0.359E-01 0.790E-02 DAV: 2 -0.242884657819E+04 -0.18200E-03 -0.22633E-03 2058 0.518E-02 0.407E-02 DAV: 3 -0.242884655492E+04 0.23263E-04 -0.10708E-04 2013 0.125E-02 0.263E-02 DAV: 4 -0.242884654652E+04 0.84008E-05 -0.73660E-05 1806 0.963E-03 12 F= -.24288465E+04 E0= -.24288569E+04 d E =-.427370E-02 curvature: -0.93 expect dE=-0.113E-01 dE for cont linesearch -0.735E-09 trial: gam= 1.08979 g(F)= 0.122E-01 g(S)= 0.000E+00 ort =-0.456E-05 (trialstep = 0.377E+00) search vector abs. value= 0.433E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884901388E+04 -0.24590E-02 -0.57371E-01 1704 0.891E-01 0.199E-01 DAV: 2 -0.242885003901E+04 -0.10251E-02 -0.12569E-02 2031 0.120E-01 0.929E-02 DAV: 3 -0.242884992400E+04 0.11502E-03 -0.27992E-04 2076 0.236E-02 0.560E-02 DAV: 4 -0.242884988251E+04 0.41482E-04 -0.25010E-04 2040 0.239E-02 0.170E-02 DAV: 5 -0.242884988451E+04 -0.19995E-05 -0.72897E-05 1950 0.106E-02 13 F= -.24288499E+04 E0= -.24288604E+04 d E =-.333799E-02 trial-energy change: -0.003338 1 .order -0.003343 -0.004584 -0.002102 step: 0.6963(harm= 0.6963) dis= 0.00509 next Energy= -2428.850780 (dE=-0.423E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885011234E+04 -0.22983E-03 -0.41187E-01 1704 0.756E-01 0.172E-01 DAV: 2 -0.242885086300E+04 -0.75066E-03 -0.91541E-03 2031 0.103E-01 0.785E-02 DAV: 3 -0.242885077830E+04 0.84701E-04 -0.19882E-04 2076 0.207E-02 0.471E-02 DAV: 4 -0.242885074685E+04 0.31452E-04 -0.19351E-04 2040 0.218E-02 0.148E-02 DAV: 5 -0.242885074737E+04 -0.52035E-06 -0.57355E-05 1923 0.102E-02 14 F= -.24288507E+04 E0= -.24288615E+04 d E =-.420085E-02 curvature: -1.24 expect dE=-0.119E-01 dE for cont linesearch -0.145E-06 trial: gam= 0.79011 g(F)= 0.961E-02 g(S)= 0.000E+00 ort =-0.711E-04 (trialstep = 0.441E+00) search vector abs. value= 0.365E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885264785E+04 -0.19010E-02 -0.63296E-01 1704 0.940E-01 0.200E-01 DAV: 2 -0.242885379034E+04 -0.11425E-02 -0.14259E-02 2049 0.128E-01 0.100E-01 DAV: 3 -0.242885366819E+04 0.12214E-03 -0.47765E-04 2094 0.262E-02 0.633E-02 DAV: 4 -0.242885363587E+04 0.32322E-04 -0.45119E-04 2166 0.230E-02 0.409E-02 DAV: 5 -0.242885361422E+04 0.21649E-04 -0.22965E-04 2112 0.139E-02 0.151E-02 DAV: 6 -0.242885361229E+04 0.19260E-05 -0.31077E-05 1590 0.776E-03 15 F= -.24288536E+04 E0= -.24288649E+04 d E =-.286492E-02 trial-energy change: -0.002865 1 .order -0.002882 -0.004213 -0.001551 step: 0.6978(harm= 0.6978) dis= 0.00553 next Energy= -2428.854082 (dE=-0.333E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885372863E+04 -0.11441E-03 -0.21535E-01 1704 0.549E-01 0.117E-01 DAV: 2 -0.242885412196E+04 -0.39333E-03 -0.48559E-03 2049 0.749E-02 0.578E-02 DAV: 3 -0.242885407839E+04 0.43569E-04 -0.15534E-04 2094 0.156E-02 0.367E-02 DAV: 4 -0.242885406391E+04 0.14480E-04 -0.16108E-04 2148 0.145E-02 0.243E-02 DAV: 5 -0.242885405219E+04 0.11725E-04 -0.85085E-05 1734 0.940E-03 0.974E-03 DAV: 6 -0.242885404837E+04 0.38160E-05 -0.14516E-05 1437 0.626E-03 16 F= -.24288540E+04 E0= -.24288660E+04 d E =-.330100E-02 curvature: -1.33 expect dE=-0.105E-01 dE for cont linesearch -0.326E-07 trial: gam= 0.78836 g(F)= 0.784E-02 g(S)= 0.000E+00 ort = 0.299E-04 (trialstep = 0.492E+00) search vector abs. value= 0.306E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885569529E+04 -0.16431E-02 -0.58026E-01 1704 0.908E-01 0.206E-01 DAV: 2 -0.242885678175E+04 -0.10865E-02 -0.14386E-02 2049 0.127E-01 0.108E-01 DAV: 3 -0.242885665887E+04 0.12288E-03 -0.11622E-03 2130 0.298E-02 0.711E-02 DAV: 4 -0.242885660531E+04 0.53560E-04 -0.55186E-04 2112 0.206E-02 0.446E-02 DAV: 5 -0.242885658401E+04 0.21304E-04 -0.21924E-04 2031 0.169E-02 0.131E-02 DAV: 6 -0.242885658397E+04 0.32363E-07 -0.43536E-05 1788 0.877E-03 17 F= -.24288566E+04 E0= -.24288683E+04 d E =-.253560E-02 trial-energy change: -0.002536 1 .order -0.002551 -0.003869 -0.001233 step: 0.7225(harm= 0.7225) dis= 0.00505 next Energy= -2428.856888 (dE=-0.284E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885665629E+04 -0.72285E-04 -0.12690E-01 1704 0.425E-01 0.991E-02 DAV: 2 -0.242885689291E+04 -0.23662E-03 -0.31587E-03 2049 0.597E-02 0.509E-02 DAV: 3 -0.242885686242E+04 0.30482E-04 -0.26823E-04 2184 0.151E-02 0.339E-02 DAV: 4 -0.242885684553E+04 0.16896E-04 -0.12986E-04 1689 0.110E-02 0.220E-02 DAV: 5 -0.242885683034E+04 0.15191E-04 -0.54391E-05 1887 0.125E-02 0.794E-03 DAV: 6 -0.242885682659E+04 0.37446E-05 -0.27855E-05 1743 0.794E-03 18 F= -.24288568E+04 E0= -.24288680E+04 d E =-.277822E-02 curvature: -1.41 expect dE=-0.104E-01 dE for cont linesearch -0.550E-06 trial: gam= 0.96279 g(F)= 0.739E-02 g(S)= 0.000E+00 ort =-0.109E-03 (trialstep = 0.463E+00) search vector abs. value= 0.355E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885826208E+04 -0.14317E-02 -0.58686E-01 1704 0.911E-01 0.185E-01 DAV: 2 -0.242885936551E+04 -0.11034E-02 -0.13712E-02 2031 0.125E-01 0.102E-01 DAV: 3 -0.242885925994E+04 0.10558E-03 -0.78328E-04 2085 0.269E-02 0.682E-02 DAV: 4 -0.242885922076E+04 0.39177E-04 -0.50636E-04 2085 0.203E-02 0.432E-02 DAV: 5 -0.242885919879E+04 0.21968E-04 -0.20913E-04 2031 0.159E-02 0.128E-02 DAV: 6 -0.242885919768E+04 0.11093E-05 -0.35432E-05 1689 0.843E-03 19 F= -.24288592E+04 E0= -.24288711E+04 d E =-.237109E-02 trial-energy change: -0.002371 1 .order -0.002381 -0.003376 -0.001385 step: 0.7858(harm= 0.7858) dis= 0.00557 next Energy= -2428.859689 (dE=-0.286E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885919253E+04 0.62632E-05 -0.28415E-01 1704 0.634E-01 0.132E-01 DAV: 2 -0.242885971365E+04 -0.52112E-03 -0.67526E-03 2031 0.885E-02 0.722E-02 DAV: 3 -0.242885964378E+04 0.69873E-04 -0.44846E-04 2103 0.218E-02 0.504E-02 DAV: 4 -0.242885959595E+04 0.47824E-04 -0.27815E-04 2166 0.180E-02 0.331E-02 DAV: 5 -0.242885951533E+04 0.80623E-04 -0.97766E-05 2022 0.220E-02 0.210E-02 DAV: 6 -0.242885951929E+04 -0.39603E-05 -0.73172E-05 1896 0.861E-03 20 F= -.24288595E+04 E0= -.24288732E+04 d E =-.269270E-02 curvature: -1.92 expect dE=-0.134E-01 dE for cont linesearch -0.554E-05 trial: gam= 0.96253 g(F)= 0.700E-02 g(S)= 0.000E+00 ort =-0.321E-03 (trialstep = 0.477E+00) search vector abs. value= 0.393E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886040504E+04 -0.88971E-03 -0.70026E-01 1704 0.990E-01 0.206E-01 DAV: 2 -0.242886169504E+04 -0.12900E-02 -0.16682E-02 2022 0.139E-01 0.115E-01 DAV: 3 -0.242886151938E+04 0.17566E-03 -0.11063E-03 2121 0.339E-02 0.829E-02 DAV: 4 -0.242886136543E+04 0.15395E-03 -0.77139E-04 2265 0.292E-02 0.595E-02 DAV: 5 -0.242886101448E+04 0.35095E-03 -0.24960E-04 2274 0.387E-02 0.578E-02 DAV: 6 -0.242886130743E+04 -0.29295E-03 -0.14642E-04 2310 0.329E-02 0.390E-02 DAV: 7 -0.242886147305E+04 -0.16562E-03 -0.28189E-04 2328 0.338E-02 0.294E-02 DAV: 8 -0.242886160994E+04 -0.13689E-03 -0.24613E-04 2346 0.373E-02 0.261E-02 DAV: 9 -0.242886169303E+04 -0.83087E-04 -0.15370E-04 2139 0.325E-02 0.234E-02 DAV: 10 -0.242886173943E+04 -0.46405E-04 -0.16304E-04 2031 0.201E-02 0.328E-02 DAV: 11 -0.242886174167E+04 -0.22363E-05 -0.19694E-05 1338 0.424E-03 21 F= -.24288617E+04 E0= -.24288737E+04 d E =-.222238E-02 trial-energy change: -0.002222 1 .order -0.002047 -0.003192 -0.000901 step: 0.5965(harm= 0.6650) dis= 0.00413 next Energy= -2428.861857 (dE=-0.234E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886181742E+04 -0.77988E-04 -0.43657E-02 1716 0.247E-01 0.655E-02 DAV: 2 -0.242886186492E+04 -0.47495E-04 -0.11946E-03 2031 0.399E-02 0.366E-02 DAV: 3 -0.242886184472E+04 0.20203E-04 -0.21429E-04 2031 0.154E-02 0.278E-02 DAV: 4 -0.242886182319E+04 0.21525E-04 -0.72946E-05 1644 0.102E-02 0.178E-02 DAV: 5 -0.242886178401E+04 0.39178E-04 -0.27204E-05 1734 0.136E-02 0.158E-02 DAV: 6 -0.242886178452E+04 -0.50564E-06 -0.30955E-05 1734 0.536E-03 22 F= -.24288618E+04 E0= -.24288750E+04 d E =-.226523E-02 curvature: -1.69 expect dE=-0.880E-02 dE for cont linesearch -0.248E-04 trial: gam= 0.57169 g(F)= 0.519E-02 g(S)= 0.000E+00 ort = 0.759E-03 (trialstep = 0.501E+00) search vector abs. value= 0.189E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886303721E+04 -0.12532E-02 -0.41197E-01 1704 0.756E-01 0.175E-01 DAV: 2 -0.242886376176E+04 -0.72454E-03 -0.96471E-03 2040 0.106E-01 0.855E-02 DAV: 3 -0.242886361222E+04 0.14954E-03 -0.44869E-04 2076 0.272E-02 0.606E-02 DAV: 4 -0.242886347052E+04 0.14169E-03 -0.46890E-04 2355 0.282E-02 0.502E-02 DAV: 5 -0.242886325858E+04 0.21195E-03 -0.20690E-04 2139 0.274E-02 0.475E-02 DAV: 6 -0.242886352529E+04 -0.26671E-03 -0.14977E-04 2409 0.370E-02 0.331E-02 DAV: 7 -0.242886364641E+04 -0.12113E-03 -0.29994E-04 2256 0.314E-02 0.263E-02 DAV: 8 -0.242886375764E+04 -0.11123E-03 -0.18386E-04 2382 0.371E-02 0.214E-02 DAV: 9 -0.242886385439E+04 -0.96754E-04 -0.16374E-04 2274 0.421E-02 0.206E-02 DAV: 10 -0.242886394221E+04 -0.87816E-04 -0.35340E-04 2013 0.315E-02 0.367E-02 DAV: 11 -0.242886395177E+04 -0.95625E-05 -0.66096E-05 1923 0.776E-03 23 F= -.24288640E+04 E0= -.24288751E+04 d E =-.216726E-02 trial-energy change: -0.002167 1 .order -0.001948 -0.002820 -0.001076 step: 0.6568(harm= 0.8105) dis= 0.00301 next Energy= -2428.864126 (dE=-0.234E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886411664E+04 -0.17443E-03 -0.39709E-02 1716 0.235E-01 0.716E-02 DAV: 2 -0.242886412969E+04 -0.13046E-04 -0.11672E-03 2049 0.413E-02 0.373E-02 DAV: 3 -0.242886410219E+04 0.27501E-04 -0.25768E-04 2040 0.178E-02 0.278E-02 DAV: 4 -0.242886407798E+04 0.24207E-04 -0.84054E-05 1734 0.105E-02 0.184E-02 DAV: 5 -0.242886403882E+04 0.39165E-04 -0.29898E-05 1707 0.127E-02 0.152E-02 DAV: 6 -0.242886401553E+04 0.23290E-04 -0.40622E-05 1941 0.106E-02 0.145E-02 DAV: 7 -0.242886402059E+04 -0.50624E-05 -0.13711E-05 1266 0.384E-03 24 F= -.24288640E+04 E0= -.24288768E+04 d E =-.223607E-02 curvature: -1.03 expect dE=-0.436E-02 dE for cont linesearch -0.507E-04 ZBRENT: increasing intervall opt : 0.9681 next Energy= -2428.863954 (dE=-0.217E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886372013E+04 0.29540E-03 -0.15895E-01 1704 0.469E-01 0.111E-01 DAV: 2 -0.242886397607E+04 -0.25594E-03 -0.37111E-03 2040 0.667E-02 0.537E-02 DAV: 3 -0.242886389580E+04 0.80265E-04 -0.18193E-04 2058 0.202E-02 0.388E-02 DAV: 4 -0.242886380790E+04 0.87898E-04 -0.17776E-04 2166 0.217E-02 0.325E-02 DAV: 5 -0.242886371015E+04 0.97752E-04 -0.10021E-04 2049 0.193E-02 0.307E-02 DAV: 6 -0.242886384510E+04 -0.13495E-03 -0.77633E-05 2247 0.254E-02 0.266E-02 DAV: 7 -0.242886392780E+04 -0.82703E-04 -0.15631E-04 2283 0.259E-02 0.220E-02 DAV: 8 -0.242886404558E+04 -0.11777E-03 -0.15696E-04 2427 0.474E-02 0.166E-02 DAV: 9 -0.242886421631E+04 -0.17074E-03 -0.52077E-04 2454 0.641E-02 0.277E-02 DAV: 10 -0.242886426873E+04 -0.52413E-04 -0.60256E-04 1914 0.234E-02 0.513E-02 DAV: 11 -0.242886427239E+04 -0.36605E-05 -0.67325E-06 1419 0.335E-03 25 F= -.24288643E+04 E0= -.24288750E+04 d E =-.248787E-02 curvature: 1.34 expect dE= 0.145E-01 dE for cont linesearch 0.974E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7976 next Energy= -2428.864089 (dE=-0.230E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886428112E+04 -0.12392E-04 -0.47675E-02 1704 0.257E-01 0.822E-02 DAV: 2 -0.242886426785E+04 0.13268E-04 -0.13102E-03 2067 0.466E-02 0.414E-02 DAV: 3 -0.242886423418E+04 0.33675E-04 -0.31964E-04 2040 0.237E-02 0.270E-02 DAV: 4 -0.242886420997E+04 0.24210E-04 -0.81586E-05 1761 0.108E-02 0.188E-02 DAV: 5 -0.242886417859E+04 0.31380E-04 -0.39669E-05 1608 0.104E-02 0.150E-02 DAV: 6 -0.242886413973E+04 0.38858E-04 -0.27795E-05 1734 0.149E-02 0.139E-02 DAV: 7 -0.242886415823E+04 -0.18507E-04 -0.22208E-05 1734 0.733E-03 0.134E-02 DAV: 8 -0.242886416847E+04 -0.10231E-04 -0.29116E-06 1329 0.466E-03 0.129E-02 DAV: 9 -0.242886432955E+04 -0.16109E-03 -0.39098E-04 2643 0.588E-02 0.484E-02 DAV: 10 -0.242886453041E+04 -0.20086E-03 -0.71945E-04 2058 0.462E-02 0.777E-02 DAV: 11 -0.242886443814E+04 0.92273E-04 -0.23949E-04 2067 0.271E-02 0.882E-02 DAV: 12 -0.242886439814E+04 0.40003E-04 -0.73636E-05 1941 0.102E-02 0.759E-02 DAV: 13 -0.242886440723E+04 -0.90910E-05 -0.92507E-06 1068 0.372E-03 26 F= -.24288644E+04 E0= -.24288751E+04 d E =-.262271E-02 curvature: -0.94 expect dE=-0.680E-02 dE for cont linesearch -0.305E-07 trial: gam= 1.54861 g(F)= 0.723E-02 g(S)= 0.000E+00 ort = 0.248E-04 (trialstep = 0.201E+00) search vector abs. value= 0.527E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886522607E+04 -0.82794E-03 -0.18654E-01 1704 0.508E-01 0.131E-01 DAV: 2 -0.242886540454E+04 -0.17847E-03 -0.48223E-03 2058 0.823E-02 0.621E-02 DAV: 3 -0.242886532743E+04 0.77110E-04 -0.59448E-04 2040 0.312E-02 0.416E-02 DAV: 4 -0.242886525575E+04 0.71680E-04 -0.17358E-04 2184 0.181E-02 0.313E-02 DAV: 5 -0.242886515770E+04 0.98057E-04 -0.10227E-04 1941 0.194E-02 0.274E-02 DAV: 6 -0.242886510858E+04 0.49116E-04 -0.81068E-05 2004 0.138E-02 0.268E-02 DAV: 7 -0.242886513956E+04 -0.30978E-04 -0.19720E-05 1581 0.682E-03 0.281E-02 DAV: 8 -0.242886533267E+04 -0.19312E-03 -0.12795E-04 2409 0.464E-02 0.330E-02 DAV: 9 -0.242886560702E+04 -0.27434E-03 -0.58242E-04 2337 0.725E-02 0.506E-02 DAV: 10 -0.242886550659E+04 0.10042E-03 -0.43212E-04 2031 0.368E-02 0.493E-02 DAV: 11 -0.242886540303E+04 0.10356E-03 -0.12331E-04 2148 0.259E-02 0.436E-02 DAV: 12 -0.242886522631E+04 0.17673E-03 -0.24171E-04 2571 0.462E-02 0.443E-02 DAV: 13 -0.242886559578E+04 -0.36947E-03 -0.38600E-04 2652 0.955E-02 0.367E-02 DAV: 14 -0.242886565707E+04 -0.61290E-04 -0.47630E-04 1941 0.153E-02 0.481E-02 DAV: 15 -0.242886559811E+04 0.58961E-04 -0.71491E-06 1464 0.119E-02 0.482E-02 DAV: 16 -0.242886393941E+04 0.16587E-02 -0.18597E-03 2868 0.209E-01 0.117E-01 DAV: 17 -0.242886492847E+04 -0.98906E-03 -0.16536E-03 2040 0.743E-02 0.723E-02 DAV: 18 -0.242886525906E+04 -0.33059E-03 -0.58924E-04 2814 0.774E-02 0.345E-02 DAV: 19 -0.242886546943E+04 -0.21037E-03 -0.69578E-04 2121 0.486E-02 0.294E-02 DAV: 20 -0.242886552027E+04 -0.50838E-04 -0.24929E-04 1923 0.162E-02 0.307E-02 DAV: 21 -0.242886553544E+04 -0.15171E-04 -0.43905E-06 1392 0.397E-03 0.302E-02 DAV: 22 -0.242886574365E+04 -0.20821E-03 -0.77493E-05 2283 0.440E-02 0.364E-02 DAV: 23 -0.242886592598E+04 -0.18233E-03 -0.24885E-04 2139 0.315E-02 0.457E-02 DAV: 24 -0.242886606201E+04 -0.13602E-03 -0.20530E-04 2094 0.227E-02 0.604E-02 DAV: 25 -0.242886608236E+04 -0.20350E-04 -0.45339E-05 1689 0.697E-03 0.655E-02 DAV: 26 -0.242886606722E+04 0.15131E-04 -0.85526E-07 1005 0.222E-03 0.650E-02 DAV: 27 -0.242886606712E+04 0.10112E-06 -0.10253E-06 978 0.110E-03 27 F= -.24288661E+04 E0= -.24288758E+04 d E =-.165990E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001660 1 .order -0.001292 -0.001463 -0.001121 step: 0.8050(harm= 0.8602) dis= 0.00570 next Energy= -2428.867534 (dE=-0.313E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886452948E+04 0.15377E-02 -0.16791E+00 1704 0.152E+00 0.330E-01 DAV: 2 -0.242886710238E+04 -0.25729E-02 -0.36912E-02 2031 0.213E-01 0.164E-01 DAV: 3 -0.242886658512E+04 0.51726E-03 -0.19064E-03 2049 0.636E-02 0.104E-01 DAV: 4 -0.242886601024E+04 0.57488E-03 -0.36829E-04 2130 0.562E-02 0.601E-02 DAV: 5 -0.242886549187E+04 0.51837E-03 -0.66638E-04 2274 0.588E-02 0.641E-02 DAV: 6 -0.242886593439E+04 -0.44252E-03 -0.50446E-04 2076 0.397E-02 0.695E-02 DAV: 7 -0.242886651952E+04 -0.58513E-03 -0.83419E-04 2634 0.749E-02 0.689E-02 DAV: 8 -0.242886664911E+04 -0.12959E-03 -0.71416E-04 1959 0.245E-02 0.837E-02 DAV: 9 -0.242886676411E+04 -0.11500E-03 -0.82146E-06 1536 0.131E-02 0.809E-02 DAV: 10 -0.242886611045E+04 0.65366E-03 -0.12211E-04 2283 0.672E-02 0.989E-02 DAV: 11 -0.242886714066E+04 -0.10302E-02 -0.15539E-04 2463 0.111E-01 0.705E-02 DAV: 12 -0.242887643443E+04 -0.92938E-02 -0.96815E-03 2616 0.433E-01 0.216E-01 DAV: 13 -0.242887125845E+04 0.51760E-02 -0.57196E-03 2121 0.197E-01 0.150E-01 DAV: 14 -0.242886965892E+04 0.15995E-02 -0.13661E-03 2436 0.833E-02 0.123E-01 DAV: 15 -0.242886796757E+04 0.16914E-02 -0.94062E-04 2508 0.102E-01 0.919E-02 DAV: 16 -0.242886666351E+04 0.13041E-02 -0.16016E-03 2382 0.119E-01 0.728E-02 DAV: 17 -0.242886577973E+04 0.88378E-03 -0.19166E-03 2328 0.109E-01 0.809E-02 DAV: 18 -0.242886591647E+04 -0.13674E-03 -0.14981E-03 1932 0.377E-02 0.756E-02 DAV: 19 -0.242886604998E+04 -0.13351E-03 -0.18274E-05 1635 0.140E-02 0.717E-02 DAV: 20 -0.242886595180E+04 0.98177E-04 -0.10081E-05 1482 0.108E-02 0.744E-02 DAV: 21 -0.242886630377E+04 -0.35198E-03 -0.33448E-05 2112 0.381E-02 0.658E-02 DAV: 22 -0.242886680356E+04 -0.49978E-03 -0.30383E-04 2301 0.618E-02 0.646E-02 DAV: 23 -0.242886693077E+04 -0.12721E-03 -0.48542E-04 1977 0.213E-02 0.619E-02 DAV: 24 -0.242886680014E+04 0.13063E-03 -0.23369E-05 1824 0.148E-02 0.603E-02 DAV: 25 -0.242886651499E+04 0.28515E-03 -0.70072E-05 2076 0.317E-02 0.590E-02 DAV: 26 -0.242886597312E+04 0.54187E-03 -0.25116E-04 2283 0.576E-02 0.669E-02 DAV: 27 -0.242886548871E+04 0.48441E-03 -0.61575E-04 2193 0.514E-02 0.849E-02 DAV: 28 -0.242886563511E+04 -0.14640E-03 -0.35626E-04 1941 0.200E-02 0.737E-02 DAV: 29 -0.242886566576E+04 -0.30647E-04 -0.94407E-06 1473 0.410E-03 0.733E-02 DAV: 30 -0.242886574785E+04 -0.82094E-04 -0.31047E-06 1401 0.794E-03 0.712E-02 DAV: 31 -0.242886588850E+04 -0.14065E-03 -0.23570E-05 1761 0.156E-02 0.670E-02 DAV: 32 -0.242886563236E+04 0.25614E-03 -0.62069E-05 2076 0.239E-02 0.771E-02 DAV: 33 -0.242886558314E+04 0.49221E-04 -0.40914E-05 1887 0.631E-03 0.816E-02 DAV: 34 -0.242886547050E+04 0.11264E-03 -0.17170E-06 1437 0.103E-02 0.852E-02 DAV: 35 -0.242886534633E+04 0.12417E-03 -0.64880E-05 1914 0.154E-02 0.863E-02 DAV: 36 -0.242886540663E+04 -0.60295E-04 -0.29788E-05 1761 0.698E-03 0.835E-02 DAV: 37 -0.242886543793E+04 -0.31297E-04 -0.50551E-06 1167 0.268E-03 0.828E-02 DAV: 38 -0.242886529739E+04 0.14054E-03 -0.15972E-06 1464 0.130E-02 0.899E-02 DAV: 39 -0.242886526838E+04 0.29010E-04 -0.35215E-05 1797 0.629E-03 0.934E-02 DAV: 40 -0.242886528237E+04 -0.13991E-04 -0.25797E-06 969 0.253E-03 0.923E-02 DAV: 41 -0.242886522327E+04 0.59102E-04 -0.34904E-07 1176 0.522E-03 0.963E-02 DAV: 42 -0.242886526881E+04 -0.45549E-04 -0.21286E-07 1050 0.444E-03 0.927E-02 DAV: 43 -0.242886541232E+04 -0.14351E-03 -0.11545E-05 1563 0.132E-02 0.864E-02 DAV: 44 -0.242886608223E+04 -0.66991E-03 -0.35329E-04 2679 0.759E-02 0.607E-02 DAV: 45 -0.242886634623E+04 -0.26400E-03 -0.80371E-04 2004 0.335E-02 0.606E-02 DAV: 46 -0.242886644607E+04 -0.99841E-04 -0.11450E-04 2067 0.155E-02 0.609E-02 DAV: 47 -0.242886645520E+04 -0.91263E-05 -0.23002E-05 1563 0.511E-03 28 F= -.24288665E+04 E0= -.24288782E+04 d E =-.204797E-02 curvature: -3.09 expect dE=-0.342E-01 dE for cont linesearch -0.183E-03 ZBRENT: interpolating opt : 0.6598 next Energy= -2428.866583 (dE=-0.218E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886658667E+04 -0.14060E-03 -0.96959E-02 1704 0.367E-01 0.962E-02 DAV: 2 -0.242886650165E+04 0.85016E-04 -0.22828E-03 1995 0.601E-02 0.662E-02 DAV: 3 -0.242886629202E+04 0.20963E-03 -0.54809E-04 2031 0.349E-02 0.553E-02 DAV: 4 -0.242886606126E+04 0.23077E-03 -0.23114E-04 2292 0.315E-02 0.479E-02 DAV: 5 -0.242886584913E+04 0.21212E-03 -0.14482E-04 2031 0.259E-02 0.496E-02 DAV: 6 -0.242886641268E+04 -0.56355E-03 -0.28068E-04 2481 0.665E-02 0.459E-02 DAV: 7 -0.242886691291E+04 -0.50023E-03 -0.10269E-03 2337 0.734E-02 0.510E-02 DAV: 8 -0.242886766621E+04 -0.75330E-03 -0.10045E-03 2382 0.857E-02 0.733E-02 DAV: 9 -0.242886529139E+04 0.23748E-02 -0.31127E-03 2463 0.230E-01 0.109E-01 DAV: 10 -0.242886126022E+04 0.40312E-02 -0.75949E-03 2436 0.190E-01 0.247E-01 DAV: 11 -0.242886462993E+04 -0.33697E-02 -0.38765E-03 2121 0.122E-01 0.978E-02 DAV: 12 -0.242886541999E+04 -0.79006E-03 -0.97047E-04 2292 0.507E-02 0.732E-02 DAV: 13 -0.242886558621E+04 -0.16622E-03 -0.21163E-04 2004 0.172E-02 0.682E-02 DAV: 14 -0.242886622334E+04 -0.63713E-03 -0.91050E-05 2337 0.665E-02 0.621E-02 DAV: 15 -0.242886678787E+04 -0.56453E-03 -0.62985E-04 2283 0.700E-02 0.894E-02 DAV: 16 -0.242886684484E+04 -0.56970E-04 -0.66992E-04 1923 0.226E-02 0.719E-02 DAV: 17 -0.242886676849E+04 0.76350E-04 -0.52121E-06 1428 0.947E-03 0.691E-02 DAV: 18 -0.242886638893E+04 0.37956E-03 -0.66166E-05 2184 0.438E-02 0.600E-02 DAV: 19 -0.242886615839E+04 0.23054E-03 -0.29500E-04 2166 0.330E-02 0.586E-02 DAV: 20 -0.242886626915E+04 -0.11075E-03 -0.17608E-04 1968 0.157E-02 0.684E-02 DAV: 21 -0.242886628133E+04 -0.12186E-04 -0.60074E-06 1338 0.270E-03 0.679E-02 DAV: 22 -0.242886631091E+04 -0.29581E-04 -0.11733E-06 1221 0.370E-03 0.680E-02 DAV: 23 -0.242886629054E+04 0.20374E-04 -0.11071E-06 978 0.263E-03 0.677E-02 DAV: 24 -0.242886627203E+04 0.18504E-04 -0.51963E-06 1185 0.383E-03 0.729E-02 DAV: 25 -0.242886634677E+04 -0.74734E-04 -0.59945E-06 1464 0.925E-03 0.822E-02 DAV: 26 -0.242886639478E+04 -0.48010E-04 -0.98682E-06 1473 0.899E-03 0.833E-02 DAV: 27 -0.242886639122E+04 0.35606E-05 -0.11262E-05 1077 0.336E-03 29 F= -.24288664E+04 E0= -.24288788E+04 d E =-.198399E-02 curvature: -2.17 expect dE=-0.191E-01 dE for cont linesearch -0.102E-04 trial: gam= 0.99640 g(F)= 0.880E-02 g(S)= 0.000E+00 ort =-0.499E-03 (trialstep = 0.257E+00) search vector abs. value= 0.601E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886748899E+04 -0.10942E-02 -0.32185E-01 1704 0.669E-01 0.154E-01 DAV: 2 -0.242886788808E+04 -0.39909E-03 -0.71689E-03 2022 0.937E-02 0.854E-02 DAV: 3 -0.242886760300E+04 0.28508E-03 -0.31080E-04 2130 0.362E-02 0.622E-02 DAV: 4 -0.242886715314E+04 0.44986E-03 -0.32387E-04 2310 0.473E-02 0.684E-02 DAV: 5 -0.242886716570E+04 -0.12562E-04 -0.34763E-04 1932 0.187E-02 0.685E-02 DAV: 6 -0.242886715010E+04 0.15606E-04 -0.32870E-06 1338 0.213E-03 0.678E-02 DAV: 7 -0.242886731429E+04 -0.16419E-03 -0.16981E-04 1968 0.139E-02 0.852E-02 DAV: 8 -0.242886826244E+04 -0.94815E-03 -0.12097E-03 2031 0.418E-02 0.205E-01 DAV: 9 -0.242886977836E+04 -0.15159E-02 -0.98644E-04 2067 0.745E-02 0.360E-01 DAV: 10 -0.242888094203E+04 -0.11164E-01 -0.16120E-02 2049 0.261E-01 0.950E-01 DAV: 11 -0.242887065519E+04 0.10287E-01 -0.13973E-02 2076 0.220E-01 0.420E-01 DAV: 12 -0.242887008506E+04 0.57013E-03 -0.13999E-03 2031 0.335E-02 0.375E-01 DAV: 13 -0.242886891405E+04 0.11710E-02 -0.50202E-04 2265 0.546E-02 0.265E-01 DAV: 14 -0.242886730731E+04 0.16067E-02 -0.21730E-03 2040 0.868E-02 0.960E-02 DAV: 15 -0.242886646376E+04 0.84355E-03 -0.14342E-03 2112 0.633E-02 0.116E-01 DAV: 16 -0.242886678948E+04 -0.32572E-03 -0.54715E-04 1950 0.291E-02 0.975E-02 DAV: 17 -0.242886706977E+04 -0.28029E-03 -0.40472E-05 1878 0.202E-02 0.931E-02 DAV: 18 -0.242886744703E+04 -0.37726E-03 -0.13717E-04 2094 0.300E-02 0.110E-01 DAV: 19 -0.242886768956E+04 -0.24253E-03 -0.13495E-04 2067 0.236E-02 0.124E-01 DAV: 20 -0.242886777556E+04 -0.86001E-04 -0.85866E-05 1995 0.122E-02 0.119E-01 DAV: 21 -0.242886777128E+04 0.42729E-05 -0.88850E-06 1113 0.290E-03 30 F= -.24288678E+04 E0= -.24288812E+04 d E =-.138007E-02 trial-energy change: -0.001380 1 .order -0.001673 -0.002131 -0.001215 step: 0.5970(harm= 0.5970) dis= 0.00379 next Energy= -2428.868869 (dE=-0.248E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886763235E+04 0.14320E-03 -0.56552E-01 1704 0.886E-01 0.212E-01 DAV: 2 -0.242886852200E+04 -0.88964E-03 -0.12916E-02 2004 0.122E-01 0.106E-01 DAV: 3 -0.242886819985E+04 0.32215E-03 -0.33497E-04 2139 0.371E-02 0.723E-02 DAV: 4 -0.242886763100E+04 0.56885E-03 -0.47053E-04 2355 0.556E-02 0.807E-02 DAV: 5 -0.242886771061E+04 -0.79615E-04 -0.42720E-04 1914 0.206E-02 0.805E-02 DAV: 6 -0.242886766194E+04 0.48677E-04 -0.36055E-05 1896 0.707E-03 0.769E-02 DAV: 7 -0.242886853804E+04 -0.87610E-03 -0.22215E-03 2652 0.918E-02 0.128E-01 DAV: 8 -0.242886871745E+04 -0.17941E-03 -0.99133E-04 1950 0.326E-02 0.168E-01 DAV: 9 -0.242886879762E+04 -0.80175E-04 -0.65972E-05 2130 0.211E-02 0.149E-01 DAV: 10 -0.242886908082E+04 -0.28319E-03 -0.25545E-04 2283 0.491E-02 0.143E-01 DAV: 11 -0.242886923626E+04 -0.15544E-03 -0.41249E-04 2022 0.242E-02 0.160E-01 DAV: 12 -0.242886919616E+04 0.40100E-04 -0.45118E-05 1887 0.859E-03 0.167E-01 DAV: 13 -0.242886923858E+04 -0.42419E-04 -0.56201E-07 1221 0.530E-03 0.168E-01 DAV: 14 -0.242886929168E+04 -0.53102E-04 -0.35532E-06 1356 0.692E-03 0.170E-01 DAV: 15 -0.242886900855E+04 0.28313E-03 -0.31882E-05 2022 0.370E-02 0.166E-01 DAV: 16 -0.242886872657E+04 0.28198E-03 -0.25903E-04 2292 0.394E-02 0.163E-01 DAV: 17 -0.242886824705E+04 0.47952E-03 -0.29363E-04 2400 0.595E-02 0.167E-01 DAV: 18 -0.242886836225E+04 -0.11520E-03 -0.47507E-04 1923 0.216E-02 0.134E-01 DAV: 19 -0.242886852151E+04 -0.15926E-03 -0.18732E-05 1743 0.210E-02 0.128E-01 DAV: 20 -0.242886883938E+04 -0.31787E-03 -0.16264E-04 2463 0.546E-02 0.112E-01 DAV: 21 -0.242886901447E+04 -0.17509E-03 -0.31696E-04 2058 0.387E-02 0.905E-02 DAV: 22 -0.242886915173E+04 -0.13726E-03 -0.24001E-04 2229 0.262E-02 0.956E-02 DAV: 23 -0.242886931255E+04 -0.16083E-03 -0.34244E-05 2013 0.246E-02 0.102E-01 DAV: 24 -0.242886948892E+04 -0.17637E-03 -0.89394E-05 2058 0.264E-02 0.107E-01 DAV: 25 -0.242886969723E+04 -0.20831E-03 -0.10374E-04 2301 0.280E-02 0.116E-01 DAV: 26 -0.242886961737E+04 0.79864E-04 -0.10949E-04 1986 0.136E-02 0.125E-01 DAV: 27 -0.242886960400E+04 0.13365E-04 -0.70011E-06 1212 0.263E-03 0.123E-01 DAV: 28 -0.242886961300E+04 -0.89933E-05 -0.12130E-06 969 0.159E-03 31 F= -.24288696E+04 E0= -.24288796E+04 d E =-.322178E-02 curvature: -2.16 expect dE=-0.177E-01 dE for cont linesearch -0.412E-05 trial: gam= 0.92819 g(F)= 0.818E-02 g(S)= 0.000E+00 ort =-0.338E-03 (trialstep = 0.325E+00) search vector abs. value= 0.593E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242887073796E+04 -0.11340E-02 -0.48253E-01 1704 0.823E-01 0.204E-01 DAV: 2 -0.242887112533E+04 -0.38738E-03 -0.11867E-02 2040 0.131E-01 0.117E-01 DAV: 3 -0.242887091560E+04 0.20973E-03 -0.21845E-03 2031 0.542E-02 0.802E-02 DAV: 4 -0.242887074747E+04 0.16814E-03 -0.74178E-04 2256 0.305E-02 0.535E-02 DAV: 5 -0.242887050838E+04 0.23909E-03 -0.31624E-04 2031 0.313E-02 0.384E-02 DAV: 6 -0.242887027985E+04 0.22853E-03 -0.21822E-04 2220 0.363E-02 0.385E-02 DAV: 7 -0.242887064694E+04 -0.36708E-03 -0.21996E-04 2445 0.547E-02 0.363E-02 DAV: 8 -0.242887109420E+04 -0.44727E-03 -0.68717E-04 2454 0.743E-02 0.463E-02 DAV: 9 -0.242887077501E+04 0.31919E-03 -0.31440E-04 2229 0.522E-02 0.514E-02 DAV: 10 -0.242886993481E+04 0.84020E-03 -0.11270E-03 2958 0.113E-01 0.649E-02 DAV: 11 -0.242887233434E+04 -0.23995E-02 -0.26533E-03 3057 0.305E-01 0.918E-02 DAV: 12 -0.242887128280E+04 0.10515E-02 -0.10930E-03 2418 0.124E-01 0.840E-02 DAV: 13 -0.242887094958E+04 0.33322E-03 -0.48368E-04 2499 0.527E-02 0.693E-02 DAV: 14 -0.242886993238E+04 0.10172E-02 -0.12416E-03 3066 0.140E-01 0.745E-02 DAV: 15 -0.242886312739E+04 0.68050E-02 -0.59203E-03 2580 0.266E-01 0.330E-01 DAV: 16 -0.242886459997E+04 -0.14726E-02 -0.76538E-03 1923 0.772E-02 0.274E-01 DAV: 17 -0.242886452697E+04 0.73004E-04 -0.14092E-04 2103 0.117E-02 0.275E-01 DAV: 18 -0.242886449728E+04 0.29684E-04 -0.34324E-06 1230 0.208E-03 0.276E-01 DAV: 19 -0.242886447354E+04 0.23747E-04 -0.69797E-07 1086 0.112E-03 0.277E-01 DAV: 20 -0.242886475331E+04 -0.27977E-03 -0.13116E-05 1383 0.620E-03 0.273E-01 DAV: 21 -0.242886431915E+04 0.43417E-03 -0.22143E-05 1464 0.125E-02 0.287E-01 DAV: 22 -0.242886361507E+04 0.70408E-03 -0.72198E-05 1842 0.161E-02 0.302E-01 DAV: 23 -0.242886383889E+04 -0.22382E-03 -0.23118E-05 1527 0.729E-03 0.294E-01 DAV: 24 -0.242886374633E+04 0.92560E-04 -0.32470E-06 978 0.323E-03 0.297E-01 DAV: 25 -0.242886359971E+04 0.14662E-03 -0.24071E-05 1509 0.564E-03 0.300E-01 DAV: 26 -0.242886091956E+04 0.26801E-02 -0.79314E-04 2373 0.544E-02 0.343E-01 DAV: 27 -0.242886335089E+04 -0.24313E-02 -0.10581E-03 2319 0.579E-02 0.303E-01 DAV: 28 -0.242886366597E+04 -0.31508E-03 -0.47943E-04 2004 0.219E-02 0.305E-01 DAV: 29 -0.242886413977E+04 -0.47380E-03 -0.42472E-05 1698 0.129E-02 0.295E-01 DAV: 30 -0.242886445120E+04 -0.31144E-03 -0.46740E-05 1923 0.989E-03 0.290E-01 DAV: 31 -0.242886456254E+04 -0.11134E-03 -0.64238E-06 1131 0.361E-03 0.288E-01 DAV: 32 -0.242886445596E+04 0.10659E-03 -0.16507E-06 969 0.295E-03 0.291E-01 DAV: 33 -0.242886419665E+04 0.25930E-03 -0.64032E-06 1329 0.584E-03 0.299E-01 DAV: 34 -0.242886689607E+04 -0.26994E-02 -0.79346E-04 2400 0.722E-02 0.191E-01 DAV: 35 -0.242886755334E+04 -0.65727E-03 -0.52433E-04 1995 0.244E-02 0.175E-01 DAV: 36 -0.242886749449E+04 0.58852E-04 -0.81346E-05 1869 0.948E-03 0.186E-01 DAV: 37 -0.242886712378E+04 0.37071E-03 -0.10671E-05 1455 0.127E-02 0.204E-01 DAV: 38 -0.242886869558E+04 -0.15718E-02 -0.45565E-04 2643 0.719E-02 0.140E-01 DAV: 39 -0.242886891847E+04 -0.22289E-03 -0.83854E-04 1941 0.260E-02 0.177E-01 DAV: 40 -0.242886923628E+04 -0.31780E-03 -0.38979E-05 1995 0.181E-02 0.172E-01 DAV: 41 -0.242886925728E+04 -0.21003E-04 -0.50244E-05 1833 0.686E-03 0.179E-01 DAV: 42 -0.242886914578E+04 0.11150E-03 -0.27507E-06 1266 0.675E-03 0.180E-01 DAV: 43 -0.242886812249E+04 0.10233E-02 -0.24461E-04 2544 0.513E-02 0.211E-01 DAV: 44 -0.242886774706E+04 0.37543E-03 -0.29858E-04 2022 0.218E-02 0.225E-01 DAV: 45 -0.242886774870E+04 -0.16390E-05 -0.39307E-05 1671 0.658E-03 32 F= -.24288677E+04 E0= -.24288896E+04 d E =0.186430E-02 trial-energy change: 0.001864 1 .order -0.001781 -0.002556 -0.001006 step: 0.5355(harm= 0.5355) dis= 0.00357 next Energy= -2428.871720 (dE=-0.211E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886777835E+04 -0.31291E-04 -0.20287E-01 1704 0.534E-01 0.252E-01 DAV: 2 -0.242886287946E+04 0.48989E-02 -0.10591E-02 2400 0.162E-01 0.317E-01 DAV: 3 -0.242886556658E+04 -0.26871E-02 -0.31261E-03 2022 0.651E-02 0.286E-01 DAV: 4 -0.242886936025E+04 -0.37937E-02 -0.11941E-02 2886 0.172E-01 0.182E-01 DAV: 5 -0.242887114861E+04 -0.17884E-02 -0.57573E-03 2058 0.119E-01 0.198E-01 DAV: 6 -0.242887192658E+04 -0.77798E-03 -0.16848E-03 2058 0.643E-02 0.220E-01 DAV: 7 -0.242887204421E+04 -0.11762E-03 -0.35254E-04 2013 0.207E-02 0.234E-01 DAV: 8 -0.242887190785E+04 0.13636E-03 -0.81438E-05 2112 0.214E-02 0.258E-01 DAV: 9 -0.242887225225E+04 -0.34440E-03 -0.51181E-04 2364 0.943E-02 0.178E-01 DAV: 10 -0.242887265941E+04 -0.40716E-03 -0.17027E-03 2292 0.976E-02 0.150E-01 DAV: 11 -0.242887368160E+04 -0.10222E-02 -0.15625E-03 2193 0.877E-02 0.172E-01 DAV: 12 -0.242887332642E+04 0.35518E-03 -0.90980E-04 1995 0.391E-02 0.191E-01 DAV: 13 -0.242887451334E+04 -0.11869E-02 -0.12682E-04 2499 0.680E-02 0.221E-01 DAV: 14 -0.242887132581E+04 0.31875E-02 -0.20599E-03 3003 0.216E-01 0.125E-01 DAV: 15 -0.242886985558E+04 0.14702E-02 -0.70258E-03 2391 0.181E-01 0.126E-01 DAV: 16 -0.242886455378E+04 0.53018E-02 -0.58816E-03 2481 0.213E-01 0.301E-01 DAV: 17 -0.242885913502E+04 0.54188E-02 -0.12068E-02 2049 0.164E-01 0.352E-01 DAV: 18 -0.242885366791E+04 0.54671E-02 -0.13378E-02 2850 0.127E-01 0.404E-01 DAV: 19 -0.242885384079E+04 -0.17288E-03 -0.17842E-03 1959 0.418E-02 0.396E-01 DAV: 20 -0.242885390645E+04 -0.65663E-04 -0.39941E-05 1860 0.674E-03 0.393E-01 DAV: 21 -0.242885368837E+04 0.21808E-03 -0.55493E-05 1374 0.680E-03 0.401E-01 DAV: 22 -0.242885416016E+04 -0.47179E-03 -0.41333E-03 2076 0.444E-02 0.397E-01 DAV: 23 -0.242885453262E+04 -0.37245E-03 -0.18833E-04 2031 0.143E-02 0.388E-01 DAV: 24 -0.242885457331E+04 -0.40699E-04 -0.34481E-05 1473 0.567E-03 0.393E-01 DAV: 25 -0.242885538879E+04 -0.81548E-03 -0.24054E-04 1707 0.189E-02 0.388E-01 DAV: 26 -0.242885810965E+04 -0.27209E-02 -0.31622E-03 2652 0.655E-02 0.396E-01 DAV: 27 -0.242885864386E+04 -0.53420E-03 -0.44684E-04 1995 0.202E-02 0.396E-01 DAV: 28 -0.242885934604E+04 -0.70219E-03 -0.90729E-05 1950 0.163E-02 0.389E-01 DAV: 29 -0.242885934654E+04 -0.49746E-06 -0.46003E-05 1815 0.673E-03 33 F= -.24288593E+04 E0= -.24288973E+04 d E =0.102665E-01 curvature: -2.02 expect dE=-0.696E-01 dE for cont linesearch -0.305E-05 trial: gam= 4.49835 g(F)= 0.345E-01 g(S)= 0.000E+00 ort =-0.299E-03 (trialstep = 0.177E-01) search vector abs. value= 0.123E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885943654E+04 -0.90498E-04 -0.28458E-02 1716 0.201E-01 0.396E-01 DAV: 2 -0.242884626986E+04 0.13167E-01 -0.63713E-02 3021 0.261E-01 0.576E-01 DAV: 3 -0.242883711638E+04 0.91535E-02 -0.23093E-02 2094 0.137E-01 0.410E-01 DAV: 4 -0.242884476713E+04 -0.76508E-02 -0.35960E-03 2247 0.118E-01 0.370E-01 DAV: 5 -0.242884484314E+04 -0.76009E-04 -0.92365E-04 1950 0.277E-02 0.380E-01 DAV: 6 -0.242884406098E+04 0.78217E-03 -0.64088E-04 2094 0.268E-02 0.415E-01 DAV: 7 -0.242884331558E+04 0.74540E-03 -0.50200E-04 2058 0.229E-02 0.431E-01 DAV: 8 -0.242884098552E+04 0.23301E-02 -0.34023E-03 2076 0.867E-02 0.602E-01 DAV: 9 -0.242890693409E+04 -0.65949E-01 -0.24693E-01 2022 0.602E-01 0.247E+00 DAV: 10 -0.242893496000E+04 -0.28026E-01 -0.53538E-02 2004 0.251E-01 0.275E+00 DAV: 11 -0.242890018306E+04 0.34777E-01 -0.23787E-02 2058 0.236E-01 0.217E+00 DAV: 12 -0.242889973965E+04 0.44340E-03 -0.54682E-03 1941 0.776E-02 0.212E+00 DAV: 13 -0.242889821893E+04 0.15207E-02 -0.53786E-04 2130 0.450E-02 0.204E+00 DAV: 14 -0.242888964076E+04 0.85782E-02 -0.28629E-03 2058 0.876E-02 0.181E+00 DAV: 15 -0.242888147631E+04 0.81645E-02 -0.53021E-03 2067 0.123E-01 0.152E+00 DAV: 16 -0.242888245908E+04 -0.98276E-03 -0.38865E-03 2094 0.184E-01 0.132E+00 DAV: 17 -0.242888359285E+04 -0.11338E-02 -0.31246E-03 1995 0.952E-02 0.143E+00 DAV: 18 -0.242888394621E+04 -0.35336E-03 -0.16720E-04 2067 0.149E-02 0.145E+00 DAV: 19 -0.242888463612E+04 -0.68991E-03 -0.22395E-05 1536 0.803E-03 0.146E+00 DAV: 20 -0.242887017851E+04 0.14458E-01 -0.18688E-02 2121 0.314E-01 0.104E+00 DAV: 21 -0.242887300240E+04 -0.28239E-02 -0.86298E-03 2004 0.107E-01 0.102E+00 DAV: 22 -0.242887437969E+04 -0.13773E-02 -0.15850E-03 2004 0.465E-02 0.107E+00 DAV: 23 -0.242887401171E+04 0.36798E-03 -0.58867E-05 1977 0.166E-02 0.106E+00 DAV: 24 -0.242887346136E+04 0.55035E-03 -0.22728E-04 2058 0.230E-02 0.103E+00 DAV: 25 -0.242887587156E+04 -0.24102E-02 -0.64128E-03 2049 0.116E-01 0.120E+00 DAV: 26 -0.242887139099E+04 0.44806E-02 -0.36567E-03 2040 0.977E-02 0.104E+00 DAV: 27 -0.242887202171E+04 -0.63072E-03 -0.30732E-03 2220 0.131E-01 0.960E-01 DAV: 28 -0.242888009381E+04 -0.80721E-02 -0.83007E-03 1986 0.116E-01 0.121E+00 DAV: 29 -0.242888095827E+04 -0.86446E-03 -0.10237E-03 2022 0.374E-02 0.127E+00 DAV: 30 -0.242888038626E+04 0.57200E-03 -0.83015E-05 1977 0.105E-02 0.125E+00 DAV: 31 -0.242888052755E+04 -0.14128E-03 0.88089E-06 1698 0.192E-02 0.124E+00 DAV: 32 -0.242888236656E+04 -0.18390E-02 -0.75098E-04 2031 0.399E-02 0.131E+00 DAV: 33 -0.242887892140E+04 0.34452E-02 -0.13501E-03 2058 0.821E-02 0.119E+00 DAV: 34 -0.242887626248E+04 0.26589E-02 -0.25502E-03 2220 0.118E-01 0.123E+00 DAV: 35 -0.242887384341E+04 0.24191E-02 -0.67167E-03 2049 0.148E-01 0.108E+00 DAV: 36 -0.242887626545E+04 -0.24220E-02 -0.40677E-03 2067 0.959E-02 0.113E+00 DAV: 37 -0.242887657318E+04 -0.30773E-03 -0.83957E-04 2004 0.386E-02 0.111E+00 DAV: 38 -0.242887648894E+04 0.84240E-04 -0.12176E-04 1941 0.129E-02 0.113E+00 DAV: 39 -0.242887848243E+04 -0.19935E-02 -0.13951E-04 2391 0.401E-02 0.116E+00 DAV: 40 -0.242887899137E+04 -0.50895E-03 -0.22983E-04 1977 0.166E-02 0.117E+00 DAV: 41 -0.242887453688E+04 0.44545E-02 -0.30751E-04 2697 0.824E-02 0.110E+00 DAV: 42 -0.242886980103E+04 0.47359E-02 -0.48909E-03 2013 0.949E-02 0.924E-01 DAV: 43 -0.242886197476E+04 0.78263E-02 -0.26129E-03 2877 0.184E-01 0.828E-01 DAV: 44 -0.242885726705E+04 0.47077E-02 -0.28305E-03 2184 0.163E-01 0.861E-01 DAV: 45 -0.242885606851E+04 0.11985E-02 -0.47626E-03 2013 0.788E-02 0.788E-01 DAV: 46 -0.242885530058E+04 0.76793E-03 -0.12126E-04 2157 0.286E-02 0.798E-01 DAV: 47 -0.242885438545E+04 0.91513E-03 -0.18781E-02 2013 0.168E-01 0.442E-01 DAV: 48 -0.242885375144E+04 0.63402E-03 -0.23648E-03 1959 0.660E-02 0.495E-01 DAV: 49 -0.242885294261E+04 0.80883E-03 -0.32052E-04 2040 0.287E-02 0.491E-01 DAV: 50 -0.242885294587E+04 -0.32626E-05 -0.72847E-05 1923 0.889E-03 34 F= -.24288529E+04 E0= -.24288959E+04 d E =0.640067E-02 ZBRENT: can't locate minimum, use default step trial-energy change: 0.006401 1 .order -0.000518 -0.000586 -0.000450 step: 0.0707(harm= 0.0763) dis= 0.00214 next Energy= -2428.860612 (dE=-0.127E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885326250E+04 -0.31989E-03 -0.25617E-01 1704 0.603E-01 0.512E-01 DAV: 2 -0.242884331806E+04 0.99444E-02 -0.30565E-02 2535 0.261E-01 0.462E-01 DAV: 3 -0.242883490431E+04 0.84138E-02 -0.15160E-02 2058 0.172E-01 0.420E-01 DAV: 4 -0.242883591724E+04 -0.10129E-02 -0.33388E-03 1905 0.625E-02 0.396E-01 DAV: 5 -0.242883918627E+04 -0.32690E-02 -0.18333E-03 2571 0.932E-02 0.388E-01 DAV: 6 -0.242885470944E+04 -0.15523E-01 -0.21033E-02 2742 0.378E-01 0.575E-01 DAV: 7 -0.242886796743E+04 -0.13258E-01 -0.34231E-02 2103 0.318E-01 0.835E-01 DAV: 8 -0.242887762828E+04 -0.96608E-02 -0.95856E-03 2166 0.236E-01 0.969E-01 DAV: 9 -0.242888594110E+04 -0.83128E-02 -0.10420E-02 2013 0.180E-01 0.115E+00 DAV: 10 -0.242886982252E+04 0.16119E-01 -0.53870E-03 2526 0.297E-01 0.104E+00 DAV: 11 -0.242885649202E+04 0.13330E-01 -0.16404E-02 2418 0.299E-01 0.889E-01 DAV: 12 -0.242886374161E+04 -0.72496E-02 -0.62669E-03 2040 0.135E-01 0.868E-01 DAV: 13 -0.242884726193E+04 0.16480E-01 0.10929E-02 2769 0.354E-01 0.835E-01 DAV: 14 -0.242884365694E+04 0.36050E-02 -0.23195E-02 2058 0.168E-01 0.861E-01 DAV: 15 -0.242884348574E+04 0.17120E-03 -0.10922E-02 2013 0.884E-02 0.747E-01 DAV: 16 -0.242884442112E+04 -0.93538E-03 -0.26147E-04 2058 0.246E-02 0.738E-01 DAV: 17 -0.242884740386E+04 -0.29827E-02 -0.71259E-04 2625 0.819E-02 0.712E-01 DAV: 18 -0.242884165454E+04 0.57493E-02 -0.15971E-03 2769 0.142E-01 0.746E-01 DAV: 19 -0.242884307122E+04 -0.14167E-02 -0.42603E-04 2175 0.481E-02 0.707E-01 DAV: 20 -0.242884768072E+04 -0.46095E-02 -0.58370E-04 2616 0.152E-01 0.619E-01 DAV: 21 -0.242885364773E+04 -0.59670E-02 -0.18294E-03 2409 0.280E-01 0.457E-01 DAV: 22 -0.242886192625E+04 -0.82785E-02 -0.10524E-02 2355 0.258E-01 0.467E-01 DAV: 23 -0.242886385459E+04 -0.19283E-02 -0.89242E-03 1923 0.996E-02 0.560E-01 DAV: 24 -0.242886082401E+04 0.30306E-02 -0.38292E-04 2328 0.737E-02 0.557E-01 DAV: 25 -0.242886119438E+04 -0.37037E-03 -0.26870E-04 1869 0.163E-02 0.545E-01 DAV: 26 -0.242885875179E+04 0.24426E-02 -0.10863E-04 2373 0.599E-02 0.536E-01 DAV: 27 -0.242885743961E+04 0.13122E-02 -0.45832E-04 2049 0.352E-02 0.512E-01 DAV: 28 -0.242885301323E+04 0.44264E-02 -0.57821E-04 2787 0.111E-01 0.470E-01 DAV: 29 -0.242884459299E+04 0.84202E-02 -0.23197E-02 2418 0.277E-01 0.390E-01 DAV: 30 -0.242884188921E+04 0.27038E-02 -0.12238E-02 2040 0.150E-01 0.364E-01 DAV: 31 -0.242884063637E+04 0.12528E-02 -0.11875E-03 2040 0.521E-02 0.369E-01 DAV: 32 -0.242883911495E+04 0.15214E-02 -0.24935E-04 2274 0.412E-02 0.379E-01 DAV: 33 -0.242884019678E+04 -0.10818E-02 -0.21627E-04 2130 0.344E-02 0.355E-01 DAV: 34 -0.242884295727E+04 -0.27605E-02 -0.47752E-04 2661 0.794E-02 0.327E-01 DAV: 35 -0.242884628852E+04 -0.33313E-02 -0.18417E-03 2508 0.109E-01 0.329E-01 DAV: 36 -0.242884606380E+04 0.22472E-03 -0.11870E-03 1905 0.363E-02 0.345E-01 DAV: 37 -0.242884596341E+04 0.10040E-03 -0.25957E-05 1680 0.646E-03 0.346E-01 DAV: 38 -0.242884599153E+04 -0.28124E-04 -0.52125E-06 1023 0.260E-03 0.345E-01 DAV: 39 -0.242884598708E+04 0.44467E-05 -0.12938E-05 1329 0.539E-03 35 F= -.24288460E+04 E0= -.24288941E+04 d E =0.133595E-01 curvature: -1.40 expect dE=-0.558E-01 dE for cont linesearch -0.160E-03 ZBRENT: increasing intervall opt : 0.1767 next Energy= -2428.845797 (dE= 0.135E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884709456E+04 -0.11030E-02 -0.10282E+00 1704 0.121E+00 0.533E-01 DAV: 2 -0.242883851184E+04 0.85827E-02 -0.67586E-02 2292 0.336E-01 0.530E-01 DAV: 3 -0.242883178043E+04 0.67314E-02 -0.35246E-02 2067 0.200E-01 0.378E-01 DAV: 4 -0.242882539090E+04 0.63895E-02 -0.59035E-03 2067 0.138E-01 0.367E-01 DAV: 5 -0.242883310750E+04 -0.77166E-02 -0.23158E-03 2121 0.135E-01 0.311E-01 DAV: 6 -0.242884724368E+04 -0.14136E-01 -0.14302E-02 3003 0.409E-01 0.296E-01 DAV: 7 -0.242886039432E+04 -0.13151E-01 -0.31583E-02 2373 0.375E-01 0.357E-01 DAV: 8 -0.242887508006E+04 -0.14686E-01 -0.18310E-02 2112 0.321E-01 0.502E-01 DAV: 9 -0.242886836926E+04 0.67108E-02 -0.11945E-02 2040 0.171E-01 0.551E-01 DAV: 10 -0.242885935118E+04 0.90181E-02 -0.30287E-03 2508 0.188E-01 0.491E-01 DAV: 11 -0.242881729361E+04 0.42058E-01 -0.26986E-02 2949 0.853E-01 0.540E-01 DAV: 12 -0.242881971709E+04 -0.24235E-02 -0.68040E-02 1923 0.229E-01 0.394E-01 DAV: 13 -0.242881468785E+04 0.50292E-02 -0.89280E-04 2355 0.894E-02 0.419E-01 DAV: 14 -0.242880317206E+04 0.11516E-01 -0.70681E-03 3039 0.205E-01 0.400E-01 DAV: 15 -0.242880033782E+04 0.28342E-02 -0.56926E-03 2058 0.103E-01 0.416E-01 DAV: 16 -0.242880143726E+04 -0.10994E-02 -0.10373E-03 1986 0.400E-02 0.456E-01 DAV: 17 -0.242880119983E+04 0.23743E-03 -0.89785E-05 2085 0.113E-02 0.458E-01 DAV: 18 -0.242880105169E+04 0.14814E-03 -0.44755E-05 1410 0.847E-03 0.463E-01 DAV: 19 -0.242879884241E+04 0.22093E-02 -0.91072E-04 2679 0.627E-02 0.459E-01 DAV: 20 -0.242879764953E+04 0.11929E-02 -0.12529E-03 2031 0.489E-02 0.444E-01 DAV: 21 -0.242879849816E+04 -0.84863E-03 -0.99184E-04 2139 0.440E-02 0.435E-01 DAV: 22 -0.242879844741E+04 0.50749E-04 -0.18314E-04 1986 0.134E-02 0.428E-01 DAV: 23 -0.242879732240E+04 0.11250E-02 -0.97036E-04 2247 0.388E-02 0.394E-01 DAV: 24 -0.242879723915E+04 0.83247E-04 -0.54334E-03 2283 0.942E-02 0.387E-01 DAV: 25 -0.242879215951E+04 0.50796E-02 -0.35808E-03 2526 0.152E-01 0.299E-01 DAV: 26 -0.242879257426E+04 -0.41476E-03 -0.32192E-03 1941 0.559E-02 0.326E-01 DAV: 27 -0.242879219150E+04 0.38276E-03 -0.15144E-04 2121 0.204E-02 0.312E-01 DAV: 28 -0.242879220059E+04 -0.90906E-05 -0.11092E-04 2013 0.164E-02 0.310E-01 DAV: 29 -0.242879160395E+04 0.59664E-03 -0.13265E-02 2949 0.178E-01 0.377E-01 DAV: 30 -0.242879045667E+04 0.11473E-02 -0.28026E-03 2148 0.719E-02 0.285E-01 DAV: 31 -0.242879148045E+04 -0.10238E-02 -0.10459E-02 2715 0.154E-01 0.251E-01 DAV: 32 -0.242879112782E+04 0.35264E-03 -0.24825E-03 1923 0.531E-02 0.224E-01 DAV: 33 -0.242879053811E+04 0.58971E-03 -0.21994E-04 2157 0.264E-02 0.193E-01 DAV: 34 -0.242878949318E+04 0.10449E-02 -0.26734E-03 2994 0.848E-02 0.129E-01 DAV: 35 -0.242879019919E+04 -0.70601E-03 -0.21997E-03 2103 0.630E-02 0.163E-01 DAV: 36 -0.242879005434E+04 0.14485E-03 -0.45936E-04 2076 0.374E-02 0.138E-01 DAV: 37 -0.242879002349E+04 0.30855E-04 -0.24525E-04 2067 0.199E-02 0.133E-01 DAV: 38 -0.242878988325E+04 0.14024E-03 -0.74220E-05 1563 0.140E-02 0.122E-01 DAV: 39 -0.242878958238E+04 0.30088E-03 -0.19620E-04 2049 0.194E-02 0.920E-02 DAV: 40 -0.242878946125E+04 0.12113E-03 -0.58373E-04 2040 0.299E-02 0.805E-02 DAV: 41 -0.242878943912E+04 0.22133E-04 -0.78679E-05 1995 0.107E-02 0.812E-02 DAV: 42 -0.242878943034E+04 0.87774E-05 -0.80463E-06 1212 0.468E-03 36 F= -.24287894E+04 E0= -.24288788E+04 d E =0.699162E-01 curvature: 1.67 expect dE= 0.139E+00 dE for cont linesearch 0.103E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.1025 next Energy= -2428.846176 (dE= 0.132E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242878995818E+04 -0.51907E-03 -0.50159E-01 1716 0.846E-01 0.200E-01 DAV: 2 -0.242879107138E+04 -0.11132E-02 -0.14098E-02 2031 0.129E-01 0.179E-01 DAV: 3 -0.242879081627E+04 0.25511E-03 -0.36430E-03 2283 0.525E-02 0.118E-01 DAV: 4 -0.242879067623E+04 0.14004E-03 -0.71709E-04 2157 0.272E-02 0.555E-02 DAV: 5 -0.242879067746E+04 -0.12323E-05 -0.39390E-04 2067 0.193E-02 0.371E-02 DAV: 6 -0.242879066095E+04 0.16513E-04 -0.17759E-04 2031 0.126E-02 0.144E-02 DAV: 7 -0.242879066042E+04 0.53272E-06 -0.25547E-05 1293 0.565E-03 37 F= -.24287907E+04 E0= -.24288800E+04 d E =0.686861E-01 curvature: -0.30 expect dE=-0.219E-01 dE for cont linesearch -0.161E-04 trial: gam= 1.40239 g(F)= 0.718E-01 g(S)= 0.000E+00 ort =-0.807E-02 (trialstep = 0.173E-01) search vector abs. value= 0.247E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242879153556E+04 -0.87461E-03 -0.53089E-02 1716 0.275E-01 0.609E-02 DAV: 2 -0.242879166065E+04 -0.12509E-03 -0.13963E-03 2049 0.415E-02 0.589E-02 DAV: 3 -0.242879162201E+04 0.38637E-04 -0.27632E-04 2094 0.167E-02 0.334E-02 DAV: 4 -0.242879161222E+04 0.97931E-05 -0.73025E-05 1455 0.765E-03 38 F= -.24287916E+04 E0= -.24288809E+04 d E =-.951804E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000952 1 .order -0.000963 -0.001043 -0.000883 step: 0.0690(harm= 0.1122) dis= 0.00303 next Energy= -2428.794053 (dE=-0.339E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242879269178E+04 -0.10698E-02 -0.47674E-01 1704 0.826E-01 0.192E-01 DAV: 2 -0.242879387878E+04 -0.11870E-02 -0.13319E-02 2049 0.126E-01 0.187E-01 DAV: 3 -0.242879348694E+04 0.39184E-03 -0.27526E-03 2202 0.525E-02 0.105E-01 DAV: 4 -0.242879340143E+04 0.85505E-04 -0.71312E-04 2004 0.236E-02 0.545E-02 DAV: 5 -0.242879340234E+04 -0.90676E-06 -0.40080E-04 2166 0.189E-02 0.406E-02 DAV: 6 -0.242879337922E+04 0.23117E-04 -0.14860E-04 2040 0.126E-02 0.114E-02 DAV: 7 -0.242879338017E+04 -0.94908E-06 -0.26974E-05 1446 0.592E-03 39 F= -.24287934E+04 E0= -.24288824E+04 d E =-.271976E-02 curvature: -1.82 expect dE=-0.109E+00 dE for cont linesearch -0.252E-03 ZBRENT: increasing intervall opt : 0.1726 next Energy= -2428.791911 (dE=-0.125E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242878920999E+04 0.41692E-02 -0.19149E+00 1704 0.166E+00 0.382E-01 DAV: 2 -0.242879418821E+04 -0.49782E-02 -0.55685E-02 2049 0.256E-01 0.370E-01 DAV: 3 -0.242879247922E+04 0.17090E-02 -0.99440E-03 2157 0.107E-01 0.201E-01 DAV: 4 -0.242879220310E+04 0.27612E-03 -0.31964E-03 2031 0.468E-02 0.119E-01 DAV: 5 -0.242879215508E+04 0.48015E-04 -0.17377E-03 2175 0.360E-02 0.814E-02 DAV: 6 -0.242879207653E+04 0.78550E-04 -0.58332E-04 2049 0.254E-02 0.238E-02 DAV: 7 -0.242879207998E+04 -0.34441E-05 -0.13692E-04 2058 0.127E-02 0.194E-02 DAV: 8 -0.242879207519E+04 0.47839E-05 -0.30714E-05 1365 0.739E-03 40 F= -.24287921E+04 E0= -.24288806E+04 d E =-.141478E-02 curvature: 10.63 expect dE= 0.713E+00 dE for cont linesearch 0.815E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.0999 next Energy= -2428.793665 (dE=-0.300E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242879227925E+04 -0.19927E-03 -0.94275E-01 1704 0.116E+00 0.263E-01 DAV: 2 -0.242879464325E+04 -0.23640E-02 -0.24600E-02 2049 0.177E-01 0.272E-01 DAV: 3 -0.242879390559E+04 0.73766E-03 -0.70271E-03 2220 0.733E-02 0.153E-01 DAV: 4 -0.242879371239E+04 0.19320E-03 -0.14389E-03 2094 0.335E-02 0.782E-02 DAV: 5 -0.242879369493E+04 0.17457E-04 -0.67403E-04 2112 0.246E-02 0.527E-02 DAV: 6 -0.242879366331E+04 0.31620E-04 -0.26925E-04 2022 0.172E-02 0.166E-02 DAV: 7 -0.242879366485E+04 -0.15388E-05 -0.53048E-05 1698 0.802E-03 41 F= -.24287937E+04 E0= -.24288824E+04 d E =-.300443E-02 curvature: -0.37 expect dE=-0.218E-01 dE for cont linesearch -0.282E-08 trial: gam= 0.00720 g(F)= 0.586E-01 g(S)= 0.000E+00 ort = 0.137E-03 (trialstep = 0.338E-01) search vector abs. value= 0.587E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242879554923E+04 -0.18859E-02 -0.81291E-03 1716 0.107E-01 0.426E-02 DAV: 2 -0.242879557680E+04 -0.27577E-04 -0.48757E-04 2103 0.222E-02 0.370E-02 DAV: 3 -0.242879556374E+04 0.13065E-04 -0.20532E-04 1761 0.113E-02 0.245E-02 DAV: 4 -0.242879555705E+04 0.66908E-05 -0.42707E-05 1221 0.630E-03 42 F= -.24287956E+04 E0= -.24288842E+04 d E =-.189220E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001892 1 .order -0.001899 -0.001979 -0.001819 step: 0.1351(harm= 0.4163) dis= 0.00130 next Energy= -2428.805858 (dE=-0.122E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242880010812E+04 -0.45444E-02 -0.72133E-02 1716 0.319E-01 0.124E-01 DAV: 2 -0.242880031901E+04 -0.21089E-03 -0.39128E-03 2094 0.645E-02 0.104E-01 DAV: 3 -0.242880023192E+04 0.87097E-04 -0.17808E-03 2373 0.317E-02 0.743E-02 DAV: 4 -0.242880016626E+04 0.65653E-04 -0.37898E-04 2211 0.186E-02 0.300E-02 DAV: 5 -0.242880015750E+04 0.87594E-05 -0.12856E-04 2013 0.114E-02 0.154E-02 DAV: 6 -0.242880015344E+04 0.40677E-05 -0.37589E-05 1491 0.719E-03 43 F= -.24288002E+04 E0= -.24288883E+04 d E =-.648859E-02 curvature: -0.10 expect dE=-0.253E-02 dE for cont linesearch -0.229E-02 ZBRENT: increasing intervall opt : 0.3379 next Energy= -2428.804431 (dE=-0.108E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242880422743E+04 -0.40699E-02 -0.29051E-01 1704 0.641E-01 0.248E-01 DAV: 2 -0.242880512799E+04 -0.90056E-03 -0.17262E-02 2094 0.133E-01 0.217E-01 DAV: 3 -0.242880472365E+04 0.40434E-03 -0.80579E-03 2346 0.655E-02 0.146E-01 DAV: 4 -0.242880446464E+04 0.25901E-03 -0.15897E-03 2292 0.377E-02 0.595E-02 DAV: 5 -0.242880441828E+04 0.46362E-04 -0.50877E-04 2076 0.231E-02 0.317E-02 DAV: 6 -0.242880439266E+04 0.25619E-04 -0.14396E-04 2022 0.157E-02 0.154E-02 DAV: 7 -0.242880438746E+04 0.52023E-05 -0.45742E-05 1788 0.938E-03 44 F= -.24288044E+04 E0= -.24288910E+04 d E =-.107226E-01 curvature: -0.18 expect dE=-0.273E-02 dE for cont linesearch -0.613E-04 ZBRENT: extrapolating opt : 0.3654 next Energy= -2428.804449 (dE=-0.108E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242880443889E+04 -0.46232E-04 -0.54233E-03 1770 0.878E-02 0.367E-02 DAV: 2 -0.242880445248E+04 -0.13591E-04 -0.34796E-04 2121 0.204E-02 0.324E-02 DAV: 3 -0.242880444228E+04 0.10198E-04 -0.15910E-04 1770 0.102E-02 0.216E-02 DAV: 4 -0.242880443498E+04 0.73084E-05 -0.39011E-05 1293 0.617E-03 45 F= -.24288044E+04 E0= -.24288907E+04 d E =-.107701E-01 curvature: -0.18 expect dE=-0.310E-02 dE for cont linesearch -0.277E-06 trial: gam= 0.28832 g(F)= 0.172E-01 g(S)= 0.000E+00 ort = 0.300E-03 (trialstep = 0.100E+00) search vector abs. value= 0.222E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242880599410E+04 -0.15518E-02 -0.25245E-02 1716 0.192E-01 0.505E-02 DAV: 2 -0.242880603801E+04 -0.43909E-04 -0.84729E-04 2058 0.318E-02 0.366E-02 DAV: 3 -0.242880602512E+04 0.12888E-04 -0.22912E-04 2013 0.124E-02 0.279E-02 DAV: 4 -0.242880601569E+04 0.94249E-05 -0.63952E-05 1365 0.705E-03 46 F= -.24288060E+04 E0= -.24288919E+04 d E =-.158072E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001581 1 .order -0.001603 -0.001730 -0.001476 step: 0.4005(harm= 0.6825) dis= 0.00264 next Energy= -2428.810333 (dE=-0.590E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242880892178E+04 -0.28967E-02 -0.22593E-01 1704 0.573E-01 0.151E-01 DAV: 2 -0.242880933032E+04 -0.40854E-03 -0.76904E-03 2058 0.938E-02 0.112E-01 DAV: 3 -0.242880920738E+04 0.12294E-03 -0.21214E-03 2283 0.374E-02 0.843E-02 DAV: 4 -0.242880913013E+04 0.77254E-04 -0.59207E-04 2247 0.212E-02 0.461E-02 DAV: 5 -0.242880910863E+04 0.21496E-04 -0.23504E-04 2040 0.141E-02 0.249E-02 DAV: 6 -0.242880909912E+04 0.95139E-05 -0.85654E-05 1932 0.103E-02 47 F= -.24288091E+04 E0= -.24288941E+04 d E =-.466414E-02 curvature: -0.34 expect dE=-0.236E-02 dE for cont linesearch -0.579E-03 ZBRENT: increasing intervall opt : 1.0011 next Energy= -2428.807675 (dE=-0.324E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242880693373E+04 0.21749E-02 -0.90798E-01 1704 0.115E+00 0.308E-01 DAV: 2 -0.242880874967E+04 -0.18159E-02 -0.34619E-02 2067 0.193E-01 0.231E-01 DAV: 3 -0.242880814143E+04 0.60824E-03 -0.94323E-03 2283 0.778E-02 0.163E-01 DAV: 4 -0.242880785833E+04 0.28311E-03 -0.23298E-03 2247 0.424E-02 0.920E-02 DAV: 5 -0.242880777057E+04 0.87761E-04 -0.86842E-04 2040 0.267E-02 0.483E-02 DAV: 6 -0.242880774009E+04 0.30472E-04 -0.32946E-04 2058 0.201E-02 0.249E-02 DAV: 7 -0.242880773243E+04 0.76641E-05 -0.98313E-05 2076 0.115E-02 48 F= -.24288077E+04 E0= -.24288911E+04 d E =-.329745E-02 curvature: 0.83 expect dE= 0.296E-01 dE for cont linesearch 0.418E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6219 next Energy= -2428.809784 (dE=-0.535E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242880942516E+04 -0.16851E-02 -0.36223E-01 1704 0.725E-01 0.188E-01 DAV: 2 -0.242881008731E+04 -0.66215E-03 -0.11639E-02 2058 0.118E-01 0.134E-01 DAV: 3 -0.242880990252E+04 0.18479E-03 -0.30954E-03 2238 0.451E-02 0.987E-02 DAV: 4 -0.242880980319E+04 0.99327E-04 -0.94433E-04 2220 0.247E-02 0.575E-02 DAV: 5 -0.242880977288E+04 0.30310E-04 -0.35637E-04 2058 0.168E-02 0.312E-02 DAV: 6 -0.242880976293E+04 0.99578E-05 -0.13019E-04 2013 0.115E-02 0.141E-02 DAV: 7 -0.242880976164E+04 0.12864E-05 -0.29803E-05 1356 0.622E-03 49 F= -.24288098E+04 E0= -.24288938E+04 d E =-.532666E-02 curvature: -0.14 expect dE=-0.159E-02 dE for cont linesearch -0.794E-07 trial: gam= 0.66498 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.204E+00) search vector abs. value= 0.214E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242881164853E+04 -0.18856E-02 -0.10622E-01 1704 0.396E-01 0.974E-02 DAV: 2 -0.242881185624E+04 -0.20771E-03 -0.27382E-03 2058 0.608E-02 0.673E-02 DAV: 3 -0.242881180592E+04 0.50320E-04 -0.48965E-04 2211 0.246E-02 0.497E-02 DAV: 4 -0.242881177258E+04 0.33346E-04 -0.20697E-04 2013 0.129E-02 0.285E-02 DAV: 5 -0.242881176614E+04 0.64366E-05 -0.11472E-04 1590 0.900E-03 0.205E-02 DAV: 6 -0.242881175858E+04 0.75595E-05 -0.41912E-05 1563 0.741E-03 50 F= -.24288118E+04 E0= -.24288964E+04 d E =-.199694E-02 trial-energy change: -0.001997 1 .order -0.002011 -0.002383 -0.001639 step: 0.6555(harm= 0.6555) dis= 0.00486 next Energy= -2428.813581 (dE=-0.382E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242881290980E+04 -0.11437E-02 -0.51630E-01 1704 0.873E-01 0.216E-01 DAV: 2 -0.242881392031E+04 -0.10105E-02 -0.13292E-02 2058 0.134E-01 0.147E-01 DAV: 3 -0.242881370491E+04 0.21540E-03 -0.24561E-03 2229 0.543E-02 0.114E-01 DAV: 4 -0.242881353522E+04 0.16969E-03 -0.11216E-03 2229 0.288E-02 0.644E-02 DAV: 5 -0.242881350314E+04 0.32079E-04 -0.56594E-04 2112 0.200E-02 0.448E-02 DAV: 6 -0.242881346710E+04 0.36034E-04 -0.19761E-04 2040 0.160E-02 0.169E-02 DAV: 7 -0.242881346422E+04 0.28883E-05 -0.63723E-05 1941 0.903E-03 51 F= -.24288135E+04 E0= -.24288993E+04 d E =-.370258E-02 curvature: -0.60 expect dE=-0.500E-02 dE for cont linesearch -0.170E-05 trial: gam= 0.70915 g(F)= 0.830E-02 g(S)= 0.000E+00 ort =-0.246E-03 (trialstep = 0.295E+00) search vector abs. value= 0.187E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242881512171E+04 -0.16546E-02 -0.16360E-01 1704 0.488E-01 0.107E-01 DAV: 2 -0.242881544600E+04 -0.32429E-03 -0.41750E-03 2049 0.706E-02 0.648E-02 DAV: 3 -0.242881540141E+04 0.44585E-04 -0.47100E-04 2112 0.210E-02 0.478E-02 DAV: 4 -0.242881537068E+04 0.30730E-04 -0.15807E-04 1977 0.123E-02 0.253E-02 DAV: 5 -0.242881536831E+04 0.23688E-05 -0.10483E-04 1977 0.107E-02 0.200E-02 DAV: 6 -0.242881536484E+04 0.34756E-05 -0.48154E-05 1140 0.598E-03 52 F= -.24288154E+04 E0= -.24289010E+04 d E =-.190062E-02 trial-energy change: -0.001901 1 .order -0.001898 -0.002396 -0.001400 step: 0.7086(harm= 0.7086) dis= 0.00575 next Energy= -2428.816345 (dE=-0.288E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242881586606E+04 -0.49775E-03 -0.32279E-01 1704 0.686E-01 0.151E-01 DAV: 2 -0.242881649525E+04 -0.62919E-03 -0.81997E-03 2049 0.994E-02 0.904E-02 DAV: 3 -0.242881640761E+04 0.87641E-04 -0.94130E-04 2112 0.300E-02 0.683E-02 DAV: 4 -0.242881634255E+04 0.65059E-04 -0.33472E-04 2058 0.179E-02 0.368E-02 DAV: 5 -0.242881633583E+04 0.67244E-05 -0.26078E-04 2067 0.168E-02 0.358E-02 DAV: 6 -0.242881632204E+04 0.13786E-04 -0.13706E-04 1869 0.102E-02 0.140E-02 DAV: 7 -0.242881632136E+04 0.68058E-06 -0.18326E-05 1284 0.544E-03 53 F= -.24288163E+04 E0= -.24289012E+04 d E =-.285715E-02 curvature: -0.82 expect dE=-0.538E-02 dE for cont linesearch -0.383E-06 trial: gam= 0.76152 g(F)= 0.660E-02 g(S)= 0.000E+00 ort =-0.938E-04 (trialstep = 0.377E+00) search vector abs. value= 0.173E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242881770739E+04 -0.13853E-02 -0.25562E-01 1704 0.596E-01 0.128E-01 DAV: 2 -0.242881820840E+04 -0.50102E-03 -0.62390E-03 2049 0.846E-02 0.709E-02 DAV: 3 -0.242881815549E+04 0.52917E-04 -0.42748E-04 2112 0.221E-02 0.527E-02 DAV: 4 -0.242881812286E+04 0.32630E-04 -0.18698E-04 2103 0.146E-02 0.327E-02 DAV: 5 -0.242881811938E+04 0.34800E-05 -0.15607E-04 2013 0.138E-02 0.294E-02 DAV: 6 -0.242881811065E+04 0.87243E-05 -0.10572E-04 1527 0.824E-03 0.118E-02 DAV: 7 -0.242881811070E+04 -0.45315E-07 -0.18201E-05 1050 0.386E-03 54 F= -.24288181E+04 E0= -.24289029E+04 d E =-.178934E-02 trial-energy change: -0.001789 1 .order -0.001792 -0.002464 -0.001120 step: 0.6923(harm= 0.6923) dis= 0.00470 next Energy= -2428.818581 (dE=-0.226E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242881829428E+04 -0.18363E-03 -0.17792E-01 1704 0.497E-01 0.108E-01 DAV: 2 -0.242881864576E+04 -0.35147E-03 -0.43643E-03 2049 0.708E-02 0.590E-02 DAV: 3 -0.242881860844E+04 0.37321E-04 -0.29133E-04 2112 0.181E-02 0.435E-02 DAV: 4 -0.242881858577E+04 0.22670E-04 -0.13143E-04 1995 0.120E-02 0.265E-02 DAV: 5 -0.242881857974E+04 0.60298E-05 -0.78720E-05 1995 0.111E-02 55 F= -.24288186E+04 E0= -.24289035E+04 d E =-.225837E-02 curvature: -0.92 expect dE=-0.583E-02 dE for cont linesearch -0.484E-07 trial: gam= 0.95205 g(F)= 0.634E-02 g(S)= 0.000E+00 ort =-0.302E-04 (trialstep = 0.347E+00) search vector abs. value= 0.220E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882000844E+04 -0.14227E-02 -0.22781E-01 1704 0.565E-01 0.122E-01 DAV: 2 -0.242882048013E+04 -0.47170E-03 -0.55538E-03 2040 0.812E-02 0.866E-02 DAV: 3 -0.242882040923E+04 0.70902E-04 -0.69572E-04 2130 0.282E-02 0.626E-02 DAV: 4 -0.242882036305E+04 0.46181E-04 -0.26638E-04 1995 0.155E-02 0.379E-02 DAV: 5 -0.242882036299E+04 0.64028E-07 -0.25840E-04 2058 0.125E-02 0.368E-02 DAV: 6 -0.242882034752E+04 0.15465E-04 -0.11384E-04 1734 0.926E-03 0.801E-03 DAV: 7 -0.242882034867E+04 -0.11455E-05 -0.14473E-05 1176 0.456E-03 56 F= -.24288203E+04 E0= -.24289056E+04 d E =-.176893E-02 trial-energy change: -0.001769 1 .order -0.001768 -0.002191 -0.001344 step: 0.8978(harm= 0.8978) dis= 0.00910 next Energy= -2428.821415 (dE=-0.283E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882054397E+04 -0.19645E-03 -0.57489E-01 1704 0.898E-01 0.193E-01 DAV: 2 -0.242882178253E+04 -0.12386E-02 -0.14376E-02 2040 0.130E-01 0.148E-01 DAV: 3 -0.242882156409E+04 0.21844E-03 -0.21722E-03 2148 0.471E-02 0.106E-01 DAV: 4 -0.242882144223E+04 0.12185E-03 -0.90378E-04 2103 0.252E-02 0.634E-02 DAV: 5 -0.242882142887E+04 0.13365E-04 -0.60186E-04 2193 0.195E-02 0.520E-02 DAV: 6 -0.242882139541E+04 0.33461E-04 -0.22566E-04 2022 0.148E-02 0.127E-02 DAV: 7 -0.242882139701E+04 -0.15998E-05 -0.39725E-05 1707 0.757E-03 57 F= -.24288214E+04 E0= -.24289073E+04 d E =-.281727E-02 curvature: -1.56 expect dE=-0.148E-01 dE for cont linesearch -0.140E-06 trial: gam= 1.50026 g(F)= 0.945E-02 g(S)= 0.000E+00 ort =-0.443E-04 (trialstep = 0.171E+00) search vector abs. value= 0.588E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882260280E+04 -0.12074E-02 -0.14876E-01 1704 0.454E-01 0.863E-02 DAV: 2 -0.242882288876E+04 -0.28596E-03 -0.34117E-03 2022 0.619E-02 0.571E-02 DAV: 3 -0.242882286140E+04 0.27363E-04 -0.33768E-04 2094 0.168E-02 0.418E-02 DAV: 4 -0.242882284169E+04 0.19712E-04 -0.12237E-04 1608 0.978E-03 0.258E-02 DAV: 5 -0.242882284549E+04 -0.38032E-05 -0.14387E-04 1905 0.997E-03 0.290E-02 DAV: 6 -0.242882283585E+04 0.96389E-05 -0.65847E-05 1320 0.677E-03 58 F= -.24288228E+04 E0= -.24289085E+04 d E =-.143885E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001439 1 .order -0.001443 -0.001604 -0.001282 step: 0.6836(harm= 0.8501) dis= 0.00974 next Energy= -2428.825387 (dE=-0.399E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882312802E+04 -0.28253E-03 -0.13380E+00 1704 0.136E+00 0.258E-01 DAV: 2 -0.242882564794E+04 -0.25199E-02 -0.30525E-02 2022 0.185E-01 0.170E-01 DAV: 3 -0.242882540381E+04 0.24412E-03 -0.30094E-03 2121 0.503E-02 0.126E-01 DAV: 4 -0.242882521975E+04 0.18407E-03 -0.11052E-03 2085 0.294E-02 0.776E-02 DAV: 5 -0.242882523821E+04 -0.18461E-04 -0.13185E-03 2148 0.304E-02 0.853E-02 DAV: 6 -0.242882515045E+04 0.87759E-04 -0.59101E-04 2184 0.210E-02 0.239E-02 DAV: 7 -0.242882515405E+04 -0.35949E-05 -0.76549E-05 1923 0.904E-03 59 F= -.24288252E+04 E0= -.24289096E+04 d E =-.375704E-02 curvature: -2.50 expect dE=-0.135E-01 dE for cont linesearch -0.108E-03 ZBRENT: extrapolating opt : 0.8222 next Energy= -2428.825265 (dE=-0.387E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882510221E+04 0.48246E-04 -0.98264E-02 1704 0.369E-01 0.730E-02 DAV: 2 -0.242882529542E+04 -0.19321E-03 -0.23488E-03 2022 0.517E-02 0.479E-02 DAV: 3 -0.242882527635E+04 0.19070E-04 -0.24394E-04 2076 0.145E-02 0.361E-02 DAV: 4 -0.242882525958E+04 0.16761E-04 -0.88882E-05 1482 0.870E-03 0.215E-02 DAV: 5 -0.242882525926E+04 0.32391E-06 -0.10159E-04 1725 0.960E-03 0.246E-02 DAV: 6 -0.242882525098E+04 0.82773E-05 -0.51679E-05 1392 0.675E-03 60 F= -.24288253E+04 E0= -.24289092E+04 d E =-.385398E-02 curvature: -2.55 expect dE=-0.189E-01 dE for cont linesearch -0.134E-07 trial: gam= 0.74005 g(F)= 0.741E-02 g(S)= 0.000E+00 ort = 0.176E-04 (trialstep = 0.301E+00) search vector abs. value= 0.396E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882638384E+04 -0.11246E-02 -0.31532E-01 1704 0.666E-01 0.150E-01 DAV: 2 -0.242882707067E+04 -0.68683E-03 -0.89767E-03 2049 0.977E-02 0.124E-01 DAV: 3 -0.242882692873E+04 0.14194E-03 -0.23494E-03 2274 0.336E-02 0.834E-02 DAV: 4 -0.242882685950E+04 0.69229E-04 -0.57763E-04 2166 0.184E-02 0.455E-02 DAV: 5 -0.242882685587E+04 0.36245E-05 -0.23913E-04 2076 0.154E-02 0.374E-02 DAV: 6 -0.242882683807E+04 0.17800E-04 -0.10035E-04 1986 0.114E-02 0.108E-02 DAV: 7 -0.242882683860E+04 -0.53170E-06 -0.23444E-05 1302 0.520E-03 61 F= -.24288268E+04 E0= -.24289108E+04 d E =-.158762E-02 trial-energy change: -0.001588 1 .order -0.001586 -0.002235 -0.000937 step: 0.5185(harm= 0.5185) dis= 0.00550 next Energy= -2428.827175 (dE=-0.192E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882695100E+04 -0.11293E-03 -0.16441E-01 1704 0.481E-01 0.110E-01 DAV: 2 -0.242882731382E+04 -0.36282E-03 -0.47399E-03 2049 0.712E-02 0.911E-02 DAV: 3 -0.242882723305E+04 0.80773E-04 -0.12118E-03 2256 0.247E-02 0.597E-02 DAV: 4 -0.242882719639E+04 0.36659E-04 -0.30010E-04 2040 0.135E-02 0.330E-02 DAV: 5 -0.242882719378E+04 0.26041E-05 -0.13551E-04 1806 0.116E-02 0.282E-02 DAV: 6 -0.242882718219E+04 0.11594E-04 -0.55050E-05 1662 0.894E-03 0.821E-03 DAV: 7 -0.242882718230E+04 -0.11112E-06 -0.15172E-05 1131 0.426E-03 62 F= -.24288272E+04 E0= -.24289112E+04 d E =-.193132E-02 curvature: -1.38 expect dE=-0.528E-02 dE for cont linesearch -0.207E-06 trial: gam= 0.50258 g(F)= 0.381E-02 g(S)= 0.000E+00 ort = 0.769E-04 (trialstep = 0.345E+00) search vector abs. value= 0.139E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882801537E+04 -0.83318E-03 -0.13102E-01 1704 0.434E-01 0.108E-01 DAV: 2 -0.242882834936E+04 -0.33399E-03 -0.44248E-03 2058 0.687E-02 0.104E-01 DAV: 3 -0.242882821222E+04 0.13714E-03 -0.13341E-03 2220 0.270E-02 0.513E-02 DAV: 4 -0.242882819184E+04 0.20384E-04 -0.23973E-04 1977 0.129E-02 0.329E-02 DAV: 5 -0.242882818616E+04 0.56838E-05 -0.11863E-04 1653 0.104E-02 0.246E-02 DAV: 6 -0.242882817928E+04 0.68733E-05 -0.53855E-05 1491 0.799E-03 63 F= -.24288282E+04 E0= -.24289123E+04 d E =-.996984E-03 trial-energy change: -0.000997 1 .order -0.001011 -0.001328 -0.000695 step: 0.7228(harm= 0.7228) dis= 0.00470 next Energy= -2428.828574 (dE=-0.139E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882832691E+04 -0.14075E-03 -0.15738E-01 1704 0.476E-01 0.120E-01 DAV: 2 -0.242882872484E+04 -0.39793E-03 -0.52860E-03 2058 0.754E-02 0.113E-01 DAV: 3 -0.242882856348E+04 0.16136E-03 -0.16061E-03 2220 0.300E-02 0.569E-02 DAV: 4 -0.242882853743E+04 0.26046E-04 -0.29015E-04 2031 0.143E-02 0.358E-02 DAV: 5 -0.242882853080E+04 0.66307E-05 -0.14466E-04 1770 0.116E-02 0.273E-02 DAV: 6 -0.242882852191E+04 0.88919E-05 -0.67921E-05 1626 0.932E-03 64 F= -.24288285E+04 E0= -.24289128E+04 d E =-.133961E-02 curvature: -1.30 expect dE=-0.496E-02 dE for cont linesearch -0.294E-06 trial: gam= 1.03285 g(F)= 0.380E-02 g(S)= 0.000E+00 ort =-0.560E-04 (trialstep = 0.316E+00) search vector abs. value= 0.185E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882917378E+04 -0.64298E-03 -0.15763E-01 1704 0.474E-01 0.101E-01 DAV: 2 -0.242882948679E+04 -0.31300E-03 -0.38278E-03 2031 0.668E-02 0.682E-02 DAV: 3 -0.242882945007E+04 0.36721E-04 -0.50512E-04 2193 0.206E-02 0.511E-02 DAV: 4 -0.242882941805E+04 0.32013E-04 -0.17456E-04 1806 0.113E-02 0.269E-02 DAV: 5 -0.242882942276E+04 -0.47091E-05 -0.13624E-04 1923 0.109E-02 0.298E-02 DAV: 6 -0.242882941163E+04 0.11137E-04 -0.72610E-05 1392 0.759E-03 0.759E-03 DAV: 7 -0.242882941247E+04 -0.84237E-06 -0.95859E-06 1032 0.323E-03 65 F= -.24288294E+04 E0= -.24289136E+04 d E =-.890558E-03 trial-energy change: -0.000891 1 .order -0.000903 -0.001181 -0.000624 step: 0.6690(harm= 0.6690) dis= 0.00474 next Energy= -2428.829774 (dE=-0.125E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242882947045E+04 -0.58827E-04 -0.19821E-01 1704 0.532E-01 0.112E-01 DAV: 2 -0.242882987150E+04 -0.40104E-03 -0.48499E-03 2040 0.752E-02 0.778E-02 DAV: 3 -0.242882981915E+04 0.52348E-04 -0.64378E-04 2211 0.235E-02 0.572E-02 DAV: 4 -0.242882977882E+04 0.40327E-04 -0.21662E-04 1986 0.127E-02 0.302E-02 DAV: 5 -0.242882978442E+04 -0.55976E-05 -0.17578E-04 1986 0.122E-02 0.342E-02 DAV: 6 -0.242882976929E+04 0.15126E-04 -0.93456E-05 1491 0.868E-03 0.823E-03 DAV: 7 -0.242882977048E+04 -0.11920E-05 -0.12281E-05 1104 0.382E-03 66 F= -.24288298E+04 E0= -.24289139E+04 d E =-.124857E-02 curvature: -1.65 expect dE=-0.556E-02 dE for cont linesearch -0.507E-06 trial: gam= 0.78557 g(F)= 0.336E-02 g(S)= 0.000E+00 ort = 0.753E-04 (trialstep = 0.386E+00) search vector abs. value= 0.149E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883045097E+04 -0.68168E-03 -0.18910E-01 1704 0.523E-01 0.108E-01 DAV: 2 -0.242883081918E+04 -0.36821E-03 -0.43860E-03 2013 0.726E-02 0.598E-02 DAV: 3 -0.242883079051E+04 0.28670E-04 -0.20419E-04 2112 0.176E-02 0.466E-02 DAV: 4 -0.242883076383E+04 0.26679E-04 -0.11112E-04 1896 0.127E-02 0.284E-02 DAV: 5 -0.242883075554E+04 0.82942E-05 -0.91126E-05 1977 0.120E-02 67 F= -.24288308E+04 E0= -.24289150E+04 d E =-.985056E-03 trial-energy change: -0.000985 1 .order -0.000970 -0.001321 -0.000619 step: 0.7271(harm= 0.7271) dis= 0.00403 next Energy= -2428.831014 (dE=-0.124E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883082520E+04 -0.61368E-04 -0.14746E-01 1704 0.462E-01 0.979E-02 DAV: 2 -0.242883111189E+04 -0.28669E-03 -0.34627E-03 2013 0.644E-02 0.540E-02 DAV: 3 -0.242883109165E+04 0.20239E-04 -0.23156E-04 2175 0.160E-02 0.443E-02 DAV: 4 -0.242883106793E+04 0.23725E-04 -0.14240E-04 1743 0.114E-02 0.271E-02 DAV: 5 -0.242883106324E+04 0.46852E-05 -0.11421E-04 1959 0.119E-02 0.227E-02 DAV: 6 -0.242883105724E+04 0.60053E-05 -0.50847E-05 1374 0.668E-03 68 F= -.24288311E+04 E0= -.24289155E+04 d E =-.128675E-02 curvature: -1.58 expect dE=-0.493E-02 dE for cont linesearch -0.160E-05 trial: gam= 0.93775 g(F)= 0.311E-02 g(S)= 0.000E+00 ort = 0.123E-03 (trialstep = 0.412E+00) search vector abs. value= 0.165E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883167663E+04 -0.61338E-03 -0.22280E-01 1704 0.567E-01 0.124E-01 DAV: 2 -0.242883211327E+04 -0.43664E-03 -0.55403E-03 2013 0.804E-02 0.661E-02 DAV: 3 -0.242883207227E+04 0.41001E-04 -0.43166E-04 2094 0.199E-02 0.450E-02 DAV: 4 -0.242883205245E+04 0.19820E-04 -0.18708E-04 2022 0.130E-02 0.294E-02 DAV: 5 -0.242883205079E+04 0.16601E-05 -0.15621E-04 2022 0.114E-02 0.271E-02 DAV: 6 -0.242883204357E+04 0.72138E-05 -0.74553E-05 1284 0.661E-03 69 F= -.24288320E+04 E0= -.24289163E+04 d E =-.986333E-03 trial-energy change: -0.000986 1 .order -0.000984 -0.001329 -0.000639 step: 0.7933(harm= 0.7933) dis= 0.00448 next Energy= -2428.832338 (dE=-0.128E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883201892E+04 0.31861E-04 -0.19127E-01 1704 0.525E-01 0.116E-01 DAV: 2 -0.242883239241E+04 -0.37348E-03 -0.48206E-03 2031 0.752E-02 0.620E-02 DAV: 3 -0.242883235535E+04 0.37060E-04 -0.38638E-04 2103 0.190E-02 0.416E-02 DAV: 4 -0.242883233570E+04 0.19654E-04 -0.15110E-04 1914 0.125E-02 0.267E-02 DAV: 5 -0.242883233030E+04 0.53982E-05 -0.10825E-04 1995 0.113E-02 0.210E-02 DAV: 6 -0.242883232613E+04 0.41643E-05 -0.54592E-05 1239 0.617E-03 70 F= -.24288323E+04 E0= -.24289164E+04 d E =-.126889E-02 curvature: -2.02 expect dE=-0.699E-02 dE for cont linesearch -0.300E-06 trial: gam= 1.18667 g(F)= 0.346E-02 g(S)= 0.000E+00 ort =-0.494E-04 (trialstep = 0.303E+00) search vector abs. value= 0.265E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883283797E+04 -0.50767E-03 -0.19214E-01 1704 0.523E-01 0.101E-01 DAV: 2 -0.242883321834E+04 -0.38037E-03 -0.44465E-03 1986 0.716E-02 0.582E-02 DAV: 3 -0.242883320035E+04 0.17994E-04 -0.30185E-04 2175 0.150E-02 0.499E-02 DAV: 4 -0.242883318610E+04 0.14248E-04 -0.29745E-04 1797 0.117E-02 0.375E-02 DAV: 5 -0.242883317521E+04 0.10888E-04 -0.11701E-04 1968 0.122E-02 0.136E-02 DAV: 6 -0.242883317410E+04 0.11139E-05 -0.33375E-05 1374 0.606E-03 71 F= -.24288332E+04 E0= -.24289172E+04 d E =-.847966E-03 trial-energy change: -0.000848 1 .order -0.000844 -0.001030 -0.000657 step: 0.8357(harm= 0.8357) dis= 0.00573 next Energy= -2428.833747 (dE=-0.142E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883276008E+04 0.41514E-03 -0.59477E-01 1704 0.920E-01 0.178E-01 DAV: 2 -0.242883393699E+04 -0.11769E-02 -0.13758E-02 1986 0.126E-01 0.103E-01 DAV: 3 -0.242883388122E+04 0.55767E-04 -0.95211E-04 2211 0.268E-02 0.885E-02 DAV: 4 -0.242883383362E+04 0.47607E-04 -0.91967E-04 2301 0.208E-02 0.648E-02 DAV: 5 -0.242883380101E+04 0.32604E-04 -0.33860E-04 2013 0.213E-02 0.238E-02 DAV: 6 -0.242883379743E+04 0.35801E-05 -0.10840E-04 2004 0.108E-02 0.131E-02 DAV: 7 -0.242883379537E+04 0.20663E-05 -0.12128E-05 1104 0.510E-03 72 F= -.24288338E+04 E0= -.24289177E+04 d E =-.146923E-02 curvature: -3.26 expect dE=-0.166E-01 dE for cont linesearch -0.192E-05 trial: gam= 1.34034 g(F)= 0.510E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.205E+00) search vector abs. value= 0.531E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883444599E+04 -0.64855E-03 -0.17034E-01 1704 0.495E-01 0.102E-01 DAV: 2 -0.242883479526E+04 -0.34927E-03 -0.42138E-03 1995 0.699E-02 0.698E-02 DAV: 3 -0.242883475945E+04 0.35806E-04 -0.51350E-04 2112 0.221E-02 0.533E-02 DAV: 4 -0.242883472804E+04 0.31413E-04 -0.18549E-04 1707 0.127E-02 0.312E-02 DAV: 5 -0.242883472833E+04 -0.29174E-06 -0.16880E-04 1932 0.112E-02 0.288E-02 DAV: 6 -0.242883472017E+04 0.81602E-05 -0.82569E-05 1527 0.758E-03 73 F= -.24288347E+04 E0= -.24289189E+04 d E =-.924801E-03 trial-energy change: -0.000925 1 .order -0.000927 -0.001078 -0.000776 step: 0.7314(harm= 0.7314) dis= 0.00700 next Energy= -2428.835722 (dE=-0.193E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883391124E+04 0.81709E-03 -0.11284E+00 1704 0.127E+00 0.262E-01 DAV: 2 -0.242883616520E+04 -0.22540E-02 -0.27572E-02 2004 0.180E-01 0.181E-01 DAV: 3 -0.242883593382E+04 0.23138E-03 -0.35093E-03 2112 0.573E-02 0.137E-01 DAV: 4 -0.242883571203E+04 0.22179E-03 -0.12150E-03 2121 0.329E-02 0.798E-02 DAV: 5 -0.242883570662E+04 0.54077E-05 -0.11102E-03 2220 0.297E-02 0.771E-02 DAV: 6 -0.242883564162E+04 0.65001E-04 -0.59502E-04 2112 0.208E-02 0.271E-02 DAV: 7 -0.242883563835E+04 0.32710E-05 -0.95297E-05 1932 0.977E-03 74 F= -.24288356E+04 E0= -.24289203E+04 d E =-.184298E-02 curvature: -3.68 expect dE=-0.180E-01 dE for cont linesearch -0.406E-05 trial: gam= 1.03106 g(F)= 0.490E-02 g(S)= 0.000E+00 ort =-0.242E-03 (trialstep = 0.270E+00) search vector abs. value= 0.608E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883610832E+04 -0.46670E-03 -0.32835E-01 1704 0.689E-01 0.140E-01 DAV: 2 -0.242883678988E+04 -0.68156E-03 -0.76913E-03 1977 0.951E-02 0.939E-02 DAV: 3 -0.242883672405E+04 0.65839E-04 -0.61545E-04 2085 0.275E-02 0.687E-02 DAV: 4 -0.242883666568E+04 0.58368E-04 -0.16428E-04 2022 0.153E-02 0.359E-02 DAV: 5 -0.242883666136E+04 0.43163E-05 -0.12515E-04 2013 0.137E-02 0.146E-02 DAV: 6 -0.242883665932E+04 0.20395E-05 -0.37846E-05 1320 0.644E-03 75 F= -.24288367E+04 E0= -.24289215E+04 d E =-.102097E-02 trial-energy change: -0.001021 1 .order -0.001006 -0.001258 -0.000755 step: 0.6765(harm= 0.6765) dis= 0.00707 next Energy= -2428.837211 (dE=-0.157E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883607572E+04 0.58564E-03 -0.73950E-01 1704 0.103E+00 0.209E-01 DAV: 2 -0.242883759262E+04 -0.15169E-02 -0.17079E-02 1959 0.142E-01 0.140E-01 DAV: 3 -0.242883743980E+04 0.15281E-03 -0.13255E-03 2103 0.414E-02 0.103E-01 DAV: 4 -0.242883730742E+04 0.13238E-03 -0.35908E-04 2076 0.228E-02 0.534E-02 DAV: 5 -0.242883729673E+04 0.10691E-04 -0.28106E-04 2022 0.204E-02 0.219E-02 DAV: 6 -0.242883729278E+04 0.39563E-05 -0.91775E-05 1932 0.985E-03 76 F= -.24288373E+04 E0= -.24289223E+04 d E =-.165443E-02 curvature: -4.42 expect dE=-0.176E-01 dE for cont linesearch -0.488E-06 trial: gam= 0.64935 g(F)= 0.398E-02 g(S)= 0.000E+00 ort = 0.819E-04 (trialstep = 0.352E+00) search vector abs. value= 0.297E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883791797E+04 -0.62123E-03 -0.28685E-01 1704 0.641E-01 0.140E-01 DAV: 2 -0.242883855103E+04 -0.63307E-03 -0.78312E-03 2004 0.939E-02 0.119E-01 DAV: 3 -0.242883845854E+04 0.92495E-04 -0.21872E-03 2328 0.330E-02 0.890E-02 DAV: 4 -0.242883837811E+04 0.80433E-04 -0.52298E-04 2238 0.179E-02 0.385E-02 DAV: 5 -0.242883837916E+04 -0.10563E-05 -0.18711E-04 2022 0.158E-02 0.292E-02 DAV: 6 -0.242883836702E+04 0.12144E-04 -0.75620E-05 1905 0.103E-02 0.119E-02 DAV: 7 -0.242883836621E+04 0.81140E-06 -0.16631E-05 1158 0.467E-03 77 F= -.24288384E+04 E0= -.24289231E+04 d E =-.107343E-02 trial-energy change: -0.001073 1 .order -0.001064 -0.001420 -0.000708 step: 0.7019(harm= 0.7019) dis= 0.00465 next Energy= -2428.838710 (dE=-0.142E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883826945E+04 0.97573E-04 -0.28454E-01 1704 0.639E-01 0.138E-01 DAV: 2 -0.242883887307E+04 -0.60363E-03 -0.74829E-03 2004 0.926E-02 0.108E-01 DAV: 3 -0.242883880165E+04 0.71424E-04 -0.18040E-03 2328 0.314E-02 0.866E-02 DAV: 4 -0.242883872117E+04 0.80477E-04 -0.52040E-04 2229 0.178E-02 0.389E-02 DAV: 5 -0.242883871875E+04 0.24207E-05 -0.19499E-04 2013 0.160E-02 0.291E-02 DAV: 6 -0.242883870584E+04 0.12912E-04 -0.78420E-05 1932 0.107E-02 0.120E-02 DAV: 7 -0.242883870490E+04 0.93767E-06 -0.18108E-05 1194 0.494E-03 78 F= -.24288387E+04 E0= -.24289231E+04 d E =-.141212E-02 curvature: -2.58 expect dE=-0.123E-01 dE for cont linesearch -0.355E-06 trial: gam= 1.26883 g(F)= 0.476E-02 g(S)= 0.000E+00 ort =-0.639E-04 (trialstep = 0.239E+00) search vector abs. value= 0.525E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883928972E+04 -0.58389E-03 -0.22314E-01 1704 0.568E-01 0.110E-01 DAV: 2 -0.242883973938E+04 -0.44966E-03 -0.53105E-03 1986 0.779E-02 0.868E-02 DAV: 3 -0.242883969975E+04 0.39638E-04 -0.10586E-03 2346 0.227E-02 0.700E-02 DAV: 4 -0.242883965056E+04 0.49188E-04 -0.31729E-04 2076 0.139E-02 0.327E-02 DAV: 5 -0.242883965787E+04 -0.73145E-05 -0.12239E-04 2004 0.127E-02 0.278E-02 DAV: 6 -0.242883964613E+04 0.11745E-04 -0.45503E-05 1491 0.804E-03 0.762E-03 DAV: 7 -0.242883964633E+04 -0.20230E-06 -0.85153E-06 1014 0.348E-03 79 F= -.24288396E+04 E0= -.24289239E+04 d E =-.941430E-03 trial-energy change: -0.000941 1 .order -0.000943 -0.001119 -0.000767 step: 0.7591(harm= 0.7591) dis= 0.00691 next Energy= -2428.840483 (dE=-0.178E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242883880510E+04 0.84103E-03 -0.10563E+00 1704 0.124E+00 0.237E-01 DAV: 2 -0.242884089826E+04 -0.20932E-02 -0.24786E-02 1995 0.169E-01 0.187E-01 DAV: 3 -0.242884072532E+04 0.17294E-03 -0.52418E-03 2346 0.493E-02 0.152E-01 DAV: 4 -0.242884048276E+04 0.24256E-03 -0.13974E-03 2346 0.302E-02 0.693E-02 DAV: 5 -0.242884050880E+04 -0.26039E-04 -0.52988E-04 2040 0.275E-02 0.575E-02 DAV: 6 -0.242884045883E+04 0.49974E-04 -0.21190E-04 2112 0.175E-02 0.177E-02 DAV: 7 -0.242884045820E+04 0.62758E-06 -0.40086E-05 1662 0.779E-03 80 F= -.24288405E+04 E0= -.24289243E+04 d E =-.175330E-02 curvature: -4.25 expect dE=-0.203E-01 dE for cont linesearch -0.376E-06 trial: gam= 0.93152 g(F)= 0.478E-02 g(S)= 0.000E+00 ort =-0.681E-04 (trialstep = 0.343E+00) search vector abs. value= 0.502E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884090547E+04 -0.44664E-03 -0.47756E-01 1704 0.834E-01 0.165E-01 DAV: 2 -0.242884182449E+04 -0.91902E-03 -0.10700E-02 1959 0.114E-01 0.925E-02 DAV: 3 -0.242884177962E+04 0.44868E-04 -0.68685E-04 2202 0.281E-02 0.797E-02 DAV: 4 -0.242884172488E+04 0.54740E-04 -0.59293E-04 2265 0.201E-02 0.541E-02 DAV: 5 -0.242884171359E+04 0.11291E-04 -0.39547E-04 2103 0.186E-02 0.342E-02 DAV: 6 -0.242884170151E+04 0.12074E-04 -0.14200E-04 1950 0.106E-02 0.125E-02 DAV: 7 -0.242884170099E+04 0.52799E-06 -0.17409E-05 1131 0.468E-03 81 F= -.24288417E+04 E0= -.24289256E+04 d E =-.124279E-02 trial-energy change: -0.001243 1 .order -0.001234 -0.001617 -0.000850 step: 0.7233(harm= 0.7233) dis= 0.00551 next Energy= -2428.842163 (dE=-0.171E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884121696E+04 0.48455E-03 -0.58727E-01 1704 0.924E-01 0.183E-01 DAV: 2 -0.242884234788E+04 -0.11309E-02 -0.13180E-02 1959 0.126E-01 0.103E-01 DAV: 3 -0.242884229796E+04 0.49924E-04 -0.94124E-04 2256 0.318E-02 0.927E-02 DAV: 4 -0.242884222159E+04 0.76369E-04 -0.81473E-04 2274 0.224E-02 0.600E-02 DAV: 5 -0.242884220827E+04 0.13313E-04 -0.46691E-04 2094 0.206E-02 0.370E-02 DAV: 6 -0.242884219390E+04 0.14374E-04 -0.16279E-04 2067 0.119E-02 0.142E-02 DAV: 7 -0.242884219289E+04 0.10055E-05 -0.21236E-05 1221 0.519E-03 82 F= -.24288422E+04 E0= -.24289262E+04 d E =-.173470E-02 curvature: -3.85 expect dE=-0.193E-01 dE for cont linesearch -0.127E-07 trial: gam= 1.01848 g(F)= 0.500E-02 g(S)= 0.000E+00 ort = 0.129E-04 (trialstep = 0.368E+00) search vector abs. value= 0.571E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884253144E+04 -0.33754E-03 -0.62847E-01 1704 0.953E-01 0.185E-01 DAV: 2 -0.242884375857E+04 -0.12271E-02 -0.14265E-02 1968 0.130E-01 0.116E-01 DAV: 3 -0.242884371550E+04 0.43066E-04 -0.16217E-03 2346 0.351E-02 0.112E-01 DAV: 4 -0.242884360018E+04 0.11532E-03 -0.11163E-03 2337 0.234E-02 0.607E-02 DAV: 5 -0.242884359440E+04 0.57872E-05 -0.45065E-04 2022 0.208E-02 0.333E-02 DAV: 6 -0.242884357933E+04 0.15069E-04 -0.16139E-04 2067 0.121E-02 0.123E-02 DAV: 7 -0.242884357885E+04 0.47276E-06 -0.15693E-05 1131 0.506E-03 83 F= -.24288436E+04 E0= -.24289277E+04 d E =-.138596E-02 trial-energy change: -0.001386 1 .order -0.001372 -0.001848 -0.000896 step: 0.7154(harm= 0.7154) dis= 0.00585 next Energy= -2428.843987 (dE=-0.179E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884308102E+04 0.49831E-03 -0.55770E-01 1704 0.898E-01 0.175E-01 DAV: 2 -0.242884417282E+04 -0.10918E-02 -0.12682E-02 1968 0.123E-01 0.109E-01 DAV: 3 -0.242884413389E+04 0.38929E-04 -0.14608E-03 2328 0.336E-02 0.105E-01 DAV: 4 -0.242884402833E+04 0.10556E-03 -0.98771E-04 2319 0.224E-02 0.572E-02 DAV: 5 -0.242884402332E+04 0.50086E-05 -0.41400E-04 2040 0.200E-02 0.336E-02 DAV: 6 -0.242884400774E+04 0.15583E-04 -0.15199E-04 2067 0.120E-02 0.124E-02 DAV: 7 -0.242884400727E+04 0.46485E-06 -0.16701E-05 1203 0.513E-03 84 F= -.24288440E+04 E0= -.24289282E+04 d E =-.181438E-02 curvature: -4.07 expect dE=-0.205E-01 dE for cont linesearch -0.223E-06 trial: gam= 1.01745 g(F)= 0.502E-02 g(S)= 0.000E+00 ort =-0.559E-04 (trialstep = 0.390E+00) search vector abs. value= 0.640E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884414743E+04 -0.13969E-03 -0.74514E-01 1704 0.104E+00 0.205E-01 DAV: 2 -0.242884556419E+04 -0.14168E-02 -0.16480E-02 1941 0.140E-01 0.113E-01 DAV: 3 -0.242884546689E+04 0.97296E-04 -0.56325E-04 2094 0.276E-02 0.800E-02 DAV: 4 -0.242884543591E+04 0.30984E-04 -0.44404E-04 2238 0.230E-02 0.639E-02 DAV: 5 -0.242884539508E+04 0.40831E-04 -0.29581E-04 2058 0.207E-02 0.233E-02 DAV: 6 -0.242884539130E+04 0.37741E-05 -0.10145E-04 1968 0.102E-02 0.159E-02 DAV: 7 -0.242884538892E+04 0.23846E-05 -0.20803E-05 1077 0.552E-03 85 F= -.24288454E+04 E0= -.24289295E+04 d E =-.138165E-02 trial-energy change: -0.001382 1 .order -0.001367 -0.001940 -0.000794 step: 0.6608(harm= 0.6608) dis= 0.00540 next Energy= -2428.845649 (dE=-0.164E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884506521E+04 0.32609E-03 -0.35734E-01 1704 0.721E-01 0.143E-01 DAV: 2 -0.242884574769E+04 -0.68248E-03 -0.79277E-03 1959 0.972E-02 0.777E-02 DAV: 3 -0.242884569968E+04 0.48015E-04 -0.25086E-04 2103 0.197E-02 0.550E-02 DAV: 4 -0.242884568597E+04 0.13712E-04 -0.21853E-04 2121 0.171E-02 0.455E-02 DAV: 5 -0.242884566230E+04 0.23661E-04 -0.18833E-04 2085 0.168E-02 0.229E-02 DAV: 6 -0.242884565839E+04 0.39175E-05 -0.87144E-05 1734 0.816E-03 86 F= -.24288457E+04 E0= -.24289295E+04 d E =-.165111E-02 curvature: -4.26 expect dE=-0.200E-01 dE for cont linesearch -0.118E-07 trial: gam= 0.91201 g(F)= 0.471E-02 g(S)= 0.000E+00 ort = 0.133E-04 (trialstep = 0.445E+00) search vector abs. value= 0.580E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884573424E+04 -0.71931E-04 -0.86260E-01 1704 0.112E+00 0.217E-01 DAV: 2 -0.242884735675E+04 -0.16225E-02 -0.18789E-02 1950 0.151E-01 0.117E-01 DAV: 3 -0.242884723255E+04 0.12420E-03 -0.36980E-04 2094 0.264E-02 0.766E-02 DAV: 4 -0.242884724138E+04 -0.88286E-05 -0.44626E-04 2220 0.274E-02 0.671E-02 DAV: 5 -0.242884717772E+04 0.63654E-04 -0.27260E-04 2103 0.207E-02 0.200E-02 DAV: 6 -0.242884717654E+04 0.11823E-05 -0.62800E-05 1914 0.903E-03 87 F= -.24288472E+04 E0= -.24289307E+04 d E =-.151816E-02 trial-energy change: -0.001518 1 .order -0.001509 -0.002099 -0.000919 step: 0.7905(harm= 0.7905) dis= 0.00555 next Energy= -2428.847525 (dE=-0.187E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884665544E+04 0.52228E-03 -0.52261E-01 1704 0.874E-01 0.172E-01 DAV: 2 -0.242884765327E+04 -0.99783E-03 -0.11517E-02 1950 0.118E-01 0.918E-02 DAV: 3 -0.242884758122E+04 0.72045E-04 -0.24506E-04 2094 0.213E-02 0.613E-02 DAV: 4 -0.242884758628E+04 -0.50555E-05 -0.31530E-04 2274 0.209E-02 0.570E-02 DAV: 5 -0.242884754620E+04 0.40082E-04 -0.25401E-04 2139 0.171E-02 0.203E-02 DAV: 6 -0.242884754465E+04 0.15479E-05 -0.67444E-05 1626 0.794E-03 88 F= -.24288475E+04 E0= -.24289309E+04 d E =-.188626E-02 curvature: -4.85 expect dE=-0.247E-01 dE for cont linesearch -0.156E-07 trial: gam= 1.06214 g(F)= 0.508E-02 g(S)= 0.000E+00 ort = 0.137E-04 (trialstep = 0.422E+00) search vector abs. value= 0.705E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884745942E+04 0.86780E-04 -0.93929E-01 1704 0.117E+00 0.228E-01 DAV: 2 -0.242884921956E+04 -0.17601E-02 -0.20780E-02 1968 0.159E-01 0.132E-01 DAV: 3 -0.242884912396E+04 0.95599E-04 -0.14568E-03 2220 0.359E-02 0.110E-01 DAV: 4 -0.242884904060E+04 0.83362E-04 -0.13833E-03 2283 0.279E-02 0.800E-02 DAV: 5 -0.242884900617E+04 0.34434E-04 -0.63396E-04 2112 0.263E-02 0.398E-02 DAV: 6 -0.242884899045E+04 0.15714E-04 -0.19800E-04 2067 0.145E-02 0.176E-02 DAV: 7 -0.242884898810E+04 0.23492E-05 -0.25306E-05 1347 0.594E-03 89 F= -.24288490E+04 E0= -.24289322E+04 d E =-.144345E-02 trial-energy change: -0.001443 1 .order -0.001422 -0.002153 -0.000690 step: 0.6213(harm= 0.6213) dis= 0.00494 next Energy= -2428.849129 (dE=-0.158E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884881454E+04 0.17591E-03 -0.20887E-01 1704 0.553E-01 0.109E-01 DAV: 2 -0.242884921635E+04 -0.40181E-03 -0.46738E-03 1977 0.753E-02 0.629E-02 DAV: 3 -0.242884919657E+04 0.19779E-04 -0.32814E-04 2193 0.178E-02 0.533E-02 DAV: 4 -0.242884917197E+04 0.24602E-04 -0.26747E-04 1761 0.138E-02 0.357E-02 DAV: 5 -0.242884916671E+04 0.52580E-05 -0.14930E-04 2013 0.134E-02 0.219E-02 DAV: 6 -0.242884916125E+04 0.54599E-05 -0.50407E-05 1473 0.734E-03 90 F= -.24288492E+04 E0= -.24289324E+04 d E =-.161660E-02 curvature: -4.30 expect dE=-0.181E-01 dE for cont linesearch -0.241E-08 trial: gam= 0.81283 g(F)= 0.421E-02 g(S)= 0.000E+00 ort = 0.629E-05 (trialstep = 0.462E+00) search vector abs. value= 0.508E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242884920803E+04 -0.41316E-04 -0.79762E-01 1704 0.108E+00 0.210E-01 DAV: 2 -0.242885069514E+04 -0.14871E-02 -0.17422E-02 1959 0.146E-01 0.126E-01 DAV: 3 -0.242885060740E+04 0.87746E-04 -0.97312E-04 2193 0.341E-02 0.103E-01 DAV: 4 -0.242885050098E+04 0.10641E-03 -0.64059E-04 2256 0.243E-02 0.640E-02 DAV: 5 -0.242885049086E+04 0.10128E-04 -0.57258E-04 2112 0.233E-02 0.454E-02 DAV: 6 -0.242885046784E+04 0.23017E-04 -0.22724E-04 2103 0.131E-02 0.160E-02 DAV: 7 -0.242885046716E+04 0.68369E-06 -0.23373E-05 1311 0.598E-03 91 F= -.24288505E+04 E0= -.24289335E+04 d E =-.130591E-02 trial-energy change: -0.001306 1 .order -0.001281 -0.001949 -0.000614 step: 0.6745(harm= 0.6745) dis= 0.00452 next Energy= -2428.850584 (dE=-0.142E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885034305E+04 0.12479E-03 -0.16871E-01 1704 0.498E-01 0.974E-02 DAV: 2 -0.242885066399E+04 -0.32095E-03 -0.37307E-03 1968 0.675E-02 0.584E-02 DAV: 3 -0.242885064386E+04 0.20136E-04 -0.19675E-04 2139 0.161E-02 0.475E-02 DAV: 4 -0.242885061928E+04 0.24582E-04 -0.12492E-04 1698 0.117E-02 0.290E-02 DAV: 5 -0.242885061387E+04 0.54052E-05 -0.10552E-04 1950 0.117E-02 0.188E-02 DAV: 6 -0.242885060998E+04 0.38867E-05 -0.45325E-05 1284 0.631E-03 92 F= -.24288506E+04 E0= -.24289335E+04 d E =-.144874E-02 curvature: -4.06 expect dE=-0.174E-01 dE for cont linesearch -0.671E-07 trial: gam= 1.04369 g(F)= 0.428E-02 g(S)= 0.000E+00 ort =-0.290E-04 (trialstep = 0.430E+00) search vector abs. value= 0.596E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885065627E+04 -0.42395E-04 -0.80569E-01 1704 0.109E+00 0.206E-01 DAV: 2 -0.242885213285E+04 -0.14766E-02 -0.17451E-02 1959 0.145E-01 0.120E-01 DAV: 3 -0.242885204212E+04 0.90737E-04 -0.91163E-04 2202 0.305E-02 0.954E-02 DAV: 4 -0.242885198849E+04 0.53629E-04 -0.90640E-04 2319 0.238E-02 0.751E-02 DAV: 5 -0.242885195646E+04 0.32028E-04 -0.62611E-04 2130 0.230E-02 0.384E-02 DAV: 6 -0.242885194178E+04 0.14677E-04 -0.16755E-04 2049 0.126E-02 0.160E-02 DAV: 7 -0.242885193994E+04 0.18367E-05 -0.20696E-05 1212 0.591E-03 93 F= -.24288519E+04 E0= -.24289348E+04 d E =-.132996E-02 trial-energy change: -0.001330 1 .order -0.001303 -0.001829 -0.000777 step: 0.7483(harm= 0.7483) dis= 0.00551 next Energy= -2428.852200 (dE=-0.159E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885153339E+04 0.40839E-03 -0.43969E-01 1704 0.803E-01 0.153E-01 DAV: 2 -0.242885235176E+04 -0.81837E-03 -0.95619E-03 1959 0.108E-01 0.883E-02 DAV: 3 -0.242885230147E+04 0.50287E-04 -0.43779E-04 2202 0.225E-02 0.700E-02 DAV: 4 -0.242885227283E+04 0.28644E-04 -0.45881E-04 2292 0.176E-02 0.546E-02 DAV: 5 -0.242885225512E+04 0.17710E-04 -0.32956E-04 2112 0.168E-02 0.282E-02 DAV: 6 -0.242885224727E+04 0.78494E-05 -0.86820E-05 1644 0.912E-03 94 F= -.24288522E+04 E0= -.24289351E+04 d E =-.163728E-02 curvature: -5.25 expect dE=-0.240E-01 dE for cont linesearch -0.545E-08 trial: gam= 1.03583 g(F)= 0.458E-02 g(S)= 0.000E+00 ort = 0.787E-05 (trialstep = 0.430E+00) search vector abs. value= 0.685E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885221595E+04 0.39164E-04 -0.91955E-01 1704 0.116E+00 0.222E-01 DAV: 2 -0.242885390270E+04 -0.16867E-02 -0.19757E-02 1950 0.155E-01 0.127E-01 DAV: 3 -0.242885380097E+04 0.10173E-03 -0.90842E-04 2166 0.327E-02 0.981E-02 DAV: 4 -0.242885375593E+04 0.45035E-04 -0.11161E-03 2328 0.282E-02 0.826E-02 DAV: 5 -0.242885370321E+04 0.52720E-04 -0.73260E-04 2148 0.263E-02 0.372E-02 DAV: 6 -0.242885369448E+04 0.87266E-05 -0.19621E-04 2040 0.130E-02 0.189E-02 DAV: 7 -0.242885369124E+04 0.32457E-05 -0.23357E-05 1266 0.618E-03 95 F= -.24288537E+04 E0= -.24289368E+04 d E =-.144397E-02 trial-energy change: -0.001444 1 .order -0.001416 -0.001972 -0.000860 step: 0.7619(harm= 0.7619) dis= 0.00604 next Energy= -2428.853997 (dE=-0.175E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885313082E+04 0.56367E-03 -0.55101E-01 1704 0.899E-01 0.172E-01 DAV: 2 -0.242885415089E+04 -0.10201E-02 -0.11861E-02 1950 0.120E-01 0.977E-02 DAV: 3 -0.242885408649E+04 0.64396E-04 -0.47301E-04 2130 0.254E-02 0.741E-02 DAV: 4 -0.242885405997E+04 0.26524E-04 -0.57299E-04 2274 0.221E-02 0.621E-02 DAV: 5 -0.242885402632E+04 0.33647E-04 -0.41689E-04 2130 0.208E-02 0.294E-02 DAV: 6 -0.242885402092E+04 0.53977E-05 -0.11730E-04 1986 0.101E-02 0.151E-02 DAV: 7 -0.242885401837E+04 0.25505E-05 -0.13821E-05 1095 0.498E-03 96 F= -.24288540E+04 E0= -.24289375E+04 d E =-.177111E-02 curvature: -5.68 expect dE=-0.309E-01 dE for cont linesearch -0.140E-08 trial: gam= 1.20980 g(F)= 0.543E-02 g(S)= 0.000E+00 ort =-0.410E-05 (trialstep = 0.322E+00) search vector abs. value= 0.106E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885411263E+04 -0.91706E-04 -0.80498E-01 1704 0.109E+00 0.199E-01 DAV: 2 -0.242885557486E+04 -0.14622E-02 -0.16867E-02 1923 0.143E-01 0.113E-01 DAV: 3 -0.242885545938E+04 0.11548E-03 -0.31785E-04 2076 0.235E-02 0.729E-02 DAV: 4 -0.242885549278E+04 -0.33401E-04 -0.83060E-04 2292 0.278E-02 0.851E-02 DAV: 5 -0.242885540790E+04 0.84877E-04 -0.60889E-04 2310 0.202E-02 0.223E-02 DAV: 6 -0.242885541295E+04 -0.50493E-05 -0.63496E-05 1689 0.809E-03 97 F= -.24288554E+04 E0= -.24289389E+04 d E =-.139458E-02 trial-energy change: -0.001395 1 .order -0.001381 -0.001744 -0.001018 step: 0.7718(harm= 0.7718) dis= 0.00754 next Energy= -2428.856112 (dE=-0.209E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885358189E+04 0.18260E-02 -0.15788E+00 1704 0.152E+00 0.281E-01 DAV: 2 -0.242885645604E+04 -0.28742E-02 -0.33210E-02 1923 0.201E-01 0.158E-01 DAV: 3 -0.242885624266E+04 0.21338E-03 -0.76752E-04 2076 0.344E-02 0.106E-01 DAV: 4 -0.242885631440E+04 -0.71733E-04 -0.20928E-03 2382 0.380E-02 0.128E-01 DAV: 5 -0.242885612515E+04 0.18925E-03 -0.13523E-03 2328 0.314E-02 0.302E-02 DAV: 6 -0.242885613939E+04 -0.14242E-04 -0.16312E-04 1950 0.132E-02 0.219E-02 DAV: 7 -0.242885613513E+04 0.42646E-05 -0.24273E-05 1230 0.666E-03 98 F= -.24288561E+04 E0= -.24289395E+04 d E =-.211675E-02 curvature: -7.52 expect dE=-0.528E-01 dE for cont linesearch -0.329E-06 trial: gam= 1.26606 g(F)= 0.702E-02 g(S)= 0.000E+00 ort =-0.680E-04 (trialstep = 0.247E+00) search vector abs. value= 0.176E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885625172E+04 -0.11233E-03 -0.79376E-01 1704 0.108E+00 0.200E-01 DAV: 2 -0.242885773230E+04 -0.14806E-02 -0.17012E-02 1941 0.144E-01 0.120E-01 DAV: 3 -0.242885765628E+04 0.76023E-04 -0.73765E-04 2112 0.315E-02 0.932E-02 DAV: 4 -0.242885757928E+04 0.76998E-04 -0.45230E-04 2121 0.242E-02 0.625E-02 DAV: 5 -0.242885756370E+04 0.15581E-04 -0.48080E-04 2049 0.237E-02 0.386E-02 DAV: 6 -0.242885755024E+04 0.13460E-04 -0.18350E-04 2013 0.115E-02 0.170E-02 DAV: 7 -0.242885754848E+04 0.17597E-05 -0.16007E-05 1113 0.504E-03 99 F= -.24288575E+04 E0= -.24289408E+04 d E =-.141335E-02 trial-energy change: -0.001413 1 .order -0.001398 -0.001712 -0.001084 step: 0.6731(harm= 0.6731) dis= 0.00838 next Energy= -2428.858470 (dE=-0.234E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885466277E+04 0.28875E-02 -0.23679E+00 1704 0.186E+00 0.342E-01 DAV: 2 -0.242885901577E+04 -0.43530E-02 -0.50282E-02 1941 0.247E-01 0.202E-01 DAV: 3 -0.242885875693E+04 0.25883E-03 -0.17080E-03 2112 0.499E-02 0.150E-01 DAV: 4 -0.242885860335E+04 0.15359E-03 -0.11991E-03 2139 0.412E-02 0.110E-01 DAV: 5 -0.242885850554E+04 0.97804E-04 -0.11861E-03 2049 0.401E-02 0.513E-02 DAV: 6 -0.242885849040E+04 0.15147E-04 -0.41167E-04 2040 0.185E-02 0.298E-02 DAV: 7 -0.242885848229E+04 0.81062E-05 -0.46384E-05 1500 0.828E-03 100 F= -.24288585E+04 E0= -.24289416E+04 d E =-.234716E-02 curvature: -8.55 expect dE=-0.497E-01 dE for cont linesearch -0.202E-06 trial: gam= 0.81326 g(F)= 0.581E-02 g(S)= 0.000E+00 ort =-0.646E-04 (trialstep = 0.332E+00) search vector abs. value= 0.122E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885822960E+04 0.26080E-03 -0.10168E+00 1704 0.122E+00 0.232E-01 DAV: 2 -0.242886012747E+04 -0.18979E-02 -0.21770E-02 1923 0.162E-01 0.127E-01 DAV: 3 -0.242885999222E+04 0.13525E-03 -0.51929E-04 2094 0.279E-02 0.858E-02 DAV: 4 -0.242886004430E+04 -0.52083E-04 -0.14860E-03 2436 0.312E-02 0.106E-01 DAV: 5 -0.242885991053E+04 0.13378E-03 -0.87296E-04 2310 0.253E-02 0.205E-02 DAV: 6 -0.242885992308E+04 -0.12554E-04 -0.87755E-05 1968 0.106E-02 0.165E-02 DAV: 7 -0.242885992089E+04 0.21854E-05 -0.16911E-05 1041 0.550E-03 101 F= -.24288599E+04 E0= -.24289432E+04 d E =-.143861E-02 trial-energy change: -0.001439 1 .order -0.001437 -0.001911 -0.000962 step: 0.6687(harm= 0.6687) dis= 0.00685 next Energy= -2428.860407 (dE=-0.192E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242885873158E+04 0.11915E-02 -0.10447E+00 1704 0.124E+00 0.234E-01 DAV: 2 -0.242886065647E+04 -0.19249E-02 -0.22157E-02 1932 0.164E-01 0.127E-01 DAV: 3 -0.242886050601E+04 0.15046E-03 -0.41608E-04 2094 0.271E-02 0.818E-02 DAV: 4 -0.242886054532E+04 -0.39304E-04 -0.11753E-03 2319 0.336E-02 0.962E-02 DAV: 5 -0.242886043158E+04 0.11373E-03 -0.81083E-04 2364 0.234E-02 0.226E-02 DAV: 6 -0.242886044051E+04 -0.89243E-05 -0.65609E-05 1887 0.919E-03 102 F= -.24288604E+04 E0= -.24289439E+04 d E =-.195822E-02 curvature: -7.10 expect dE=-0.459E-01 dE for cont linesearch -0.135E-05 trial: gam= 1.06192 g(F)= 0.647E-02 g(S)= 0.000E+00 ort = 0.152E-03 (trialstep = 0.338E+00) search vector abs. value= 0.145E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886016962E+04 0.26196E-03 -0.12418E+00 1704 0.135E+00 0.250E-01 DAV: 2 -0.242886248683E+04 -0.23172E-02 -0.26927E-02 1941 0.180E-01 0.152E-01 DAV: 3 -0.242886238314E+04 0.10369E-03 -0.19954E-03 2238 0.422E-02 0.132E-01 DAV: 4 -0.242886223775E+04 0.14540E-03 -0.16471E-03 2301 0.320E-02 0.864E-02 DAV: 5 -0.242886221659E+04 0.21154E-04 -0.90928E-04 2112 0.301E-02 0.522E-02 DAV: 6 -0.242886218724E+04 0.29352E-04 -0.30513E-04 2076 0.161E-02 0.206E-02 DAV: 7 -0.242886218462E+04 0.26196E-05 -0.33187E-05 1482 0.675E-03 103 F= -.24288622E+04 E0= -.24289459E+04 d E =-.174411E-02 trial-energy change: -0.001744 1 .order -0.001726 -0.002237 -0.001216 step: 0.7395(harm= 0.7395) dis= 0.00817 next Energy= -2428.862891 (dE=-0.245E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886013807E+04 0.20492E-02 -0.17621E+00 1704 0.161E+00 0.297E-01 DAV: 2 -0.242886342424E+04 -0.32862E-02 -0.38155E-02 1950 0.214E-01 0.182E-01 DAV: 3 -0.242886326214E+04 0.16209E-03 -0.26798E-03 2202 0.506E-02 0.155E-01 DAV: 4 -0.242886304955E+04 0.21260E-03 -0.21356E-03 2265 0.383E-02 0.102E-01 DAV: 5 -0.242886302075E+04 0.28799E-04 -0.13592E-03 2130 0.367E-02 0.684E-02 DAV: 6 -0.242886296879E+04 0.51954E-04 -0.50876E-04 2085 0.200E-02 0.252E-02 DAV: 7 -0.242886296575E+04 0.30476E-05 -0.57876E-05 1851 0.860E-03 104 F= -.24288630E+04 E0= -.24289468E+04 d E =-.252524E-02 curvature: -8.07 expect dE=-0.592E-01 dE for cont linesearch -0.139E-05 trial: gam= 1.14399 g(F)= 0.733E-02 g(S)= 0.000E+00 ort = 0.158E-03 (trialstep = 0.307E+00) search vector abs. value= 0.197E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886252743E+04 0.44136E-03 -0.13863E+00 1704 0.142E+00 0.256E-01 DAV: 2 -0.242886508489E+04 -0.25575E-02 -0.29460E-02 1932 0.188E-01 0.151E-01 DAV: 3 -0.242886493293E+04 0.15196E-03 -0.11744E-03 2166 0.354E-02 0.115E-01 DAV: 4 -0.242886490780E+04 0.25132E-04 -0.18623E-03 2400 0.326E-02 0.106E-01 DAV: 5 -0.242886480048E+04 0.10732E-03 -0.92659E-04 2148 0.305E-02 0.304E-02 DAV: 6 -0.242886480580E+04 -0.53209E-05 -0.16918E-04 2004 0.138E-02 0.211E-02 DAV: 7 -0.242886480111E+04 0.46834E-05 -0.20232E-05 1176 0.602E-03 105 F= -.24288648E+04 E0= -.24289487E+04 d E =-.183537E-02 trial-energy change: -0.001835 1 .order -0.001813 -0.002306 -0.001319 step: 0.7174(harm= 0.7174) dis= 0.00924 next Energy= -2428.865661 (dE=-0.270E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886170208E+04 0.31037E-02 -0.24804E+00 1704 0.190E+00 0.341E-01 DAV: 2 -0.242886625445E+04 -0.45524E-02 -0.52474E-02 1932 0.251E-01 0.201E-01 DAV: 3 -0.242886598660E+04 0.26785E-03 -0.21007E-03 2157 0.475E-02 0.155E-01 DAV: 4 -0.242886593027E+04 0.56333E-04 -0.33719E-03 2400 0.434E-02 0.141E-01 DAV: 5 -0.242886574118E+04 0.18908E-03 -0.16078E-03 2139 0.408E-02 0.403E-02 DAV: 6 -0.242886575038E+04 -0.91910E-05 -0.30626E-04 2013 0.185E-02 0.283E-02 DAV: 7 -0.242886574210E+04 0.82801E-05 -0.38705E-05 1590 0.804E-03 106 F= -.24288657E+04 E0= -.24289498E+04 d E =-.277635E-02 curvature: -9.41 expect dE=-0.730E-01 dE for cont linesearch -0.752E-07 trial: gam= 1.06291 g(F)= 0.776E-02 g(S)= 0.000E+00 ort = 0.397E-04 (trialstep = 0.333E+00) search vector abs. value= 0.230E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886456404E+04 0.11863E-02 -0.19336E+00 1704 0.168E+00 0.305E-01 DAV: 2 -0.242886812298E+04 -0.35589E-02 -0.40829E-02 1923 0.222E-01 0.173E-01 DAV: 3 -0.242886789168E+04 0.23130E-03 -0.11747E-03 2121 0.384E-02 0.123E-01 DAV: 4 -0.242886793630E+04 -0.44623E-04 -0.23701E-03 2427 0.383E-02 0.145E-01 DAV: 5 -0.242886773839E+04 0.19791E-03 -0.19982E-03 2310 0.354E-02 0.420E-02 DAV: 6 -0.242886774666E+04 -0.82640E-05 -0.24340E-04 1977 0.163E-02 0.242E-02 DAV: 7 -0.242886774146E+04 0.51940E-05 -0.31636E-05 1473 0.759E-03 107 F= -.24288677E+04 E0= -.24289517E+04 d E =-.199937E-02 trial-energy change: -0.001999 1 .order -0.001965 -0.002594 -0.001336 step: 0.6857(harm= 0.6857) dis= 0.00961 next Energy= -2428.868416 (dE=-0.267E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886492626E+04 0.28204E-02 -0.21786E+00 1704 0.179E+00 0.324E-01 DAV: 2 -0.242886892283E+04 -0.39966E-02 -0.45864E-02 1923 0.235E-01 0.183E-01 DAV: 3 -0.242886864828E+04 0.27455E-03 -0.11171E-03 2094 0.395E-02 0.125E-01 DAV: 4 -0.242886872658E+04 -0.78298E-04 -0.25342E-03 2382 0.411E-02 0.155E-01 DAV: 5 -0.242886848492E+04 0.24166E-03 -0.22907E-03 2292 0.365E-02 0.449E-02 DAV: 6 -0.242886849571E+04 -0.10796E-04 -0.24905E-04 1977 0.164E-02 0.260E-02 DAV: 7 -0.242886848943E+04 0.62807E-05 -0.35805E-05 1563 0.813E-03 108 F= -.24288685E+04 E0= -.24289522E+04 d E =-.274734E-02 curvature: -10.13 expect dE=-0.776E-01 dE for cont linesearch -0.260E-06 trial: gam= 0.96432 g(F)= 0.766E-02 g(S)= 0.000E+00 ort = 0.769E-04 (trialstep = 0.403E+00) search vector abs. value= 0.222E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886622607E+04 0.22696E-02 -0.27524E+00 1704 0.201E+00 0.364E-01 DAV: 2 -0.242887129360E+04 -0.50675E-02 -0.58068E-02 1914 0.264E-01 0.205E-01 DAV: 3 -0.242887093061E+04 0.36300E-03 -0.15800E-03 2103 0.447E-02 0.141E-01 DAV: 4 -0.242887104667E+04 -0.11606E-03 -0.36234E-03 2436 0.490E-02 0.183E-01 DAV: 5 -0.242887070349E+04 0.34318E-03 -0.30513E-03 2310 0.421E-02 0.417E-02 DAV: 6 -0.242887073829E+04 -0.34793E-04 -0.29188E-04 1968 0.180E-02 0.288E-02 DAV: 7 -0.242887073079E+04 0.74983E-05 -0.38497E-05 1617 0.843E-03 109 F= -.24288707E+04 E0= -.24289542E+04 d E =-.224135E-02 trial-energy change: -0.002241 1 .order -0.002209 -0.003118 -0.001300 step: 0.6917(harm= 0.6917) dis= 0.00960 next Energy= -2428.871164 (dE=-0.267E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886887328E+04 0.18650E-02 -0.14095E+00 1704 0.144E+00 0.263E-01 DAV: 2 -0.242887148630E+04 -0.26130E-02 -0.29831E-02 1914 0.190E-01 0.147E-01 DAV: 3 -0.242887130619E+04 0.18011E-03 -0.78011E-04 2103 0.335E-02 0.103E-01 DAV: 4 -0.242887133167E+04 -0.25482E-04 -0.14591E-03 2427 0.351E-02 0.114E-01 DAV: 5 -0.242887118887E+04 0.14280E-03 -0.12810E-03 2220 0.314E-02 0.370E-02 DAV: 6 -0.242887119290E+04 -0.40319E-05 -0.18602E-04 2004 0.142E-02 0.223E-02 DAV: 7 -0.242887118706E+04 0.58384E-05 -0.22094E-05 1383 0.670E-03 110 F= -.24288712E+04 E0= -.24289544E+04 d E =-.269763E-02 curvature: -9.93 expect dE=-0.829E-01 dE for cont linesearch -0.669E-06 trial: gam= 1.12571 g(F)= 0.835E-02 g(S)= 0.000E+00 ort =-0.122E-03 (trialstep = 0.354E+00) search vector abs. value= 0.290E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242886885979E+04 0.23331E-02 -0.27134E+00 1704 0.199E+00 0.354E-01 DAV: 2 -0.242887391198E+04 -0.50522E-02 -0.57385E-02 1914 0.263E-01 0.210E-01 DAV: 3 -0.242887361284E+04 0.29914E-03 -0.14377E-03 2094 0.485E-02 0.152E-01 DAV: 4 -0.242887350135E+04 0.11149E-03 -0.11418E-03 2103 0.413E-02 0.118E-01 DAV: 5 -0.242887335713E+04 0.14422E-03 -0.95427E-04 2040 0.390E-02 0.318E-02 DAV: 6 -0.242887336393E+04 -0.68037E-05 -0.25514E-04 1959 0.167E-02 0.294E-02 DAV: 7 -0.242887335549E+04 0.84439E-05 -0.44706E-05 1293 0.736E-03 111 F= -.24288734E+04 E0= -.24289568E+04 d E =-.216843E-02 trial-energy change: -0.002168 1 .order -0.002116 -0.002902 -0.001330 step: 0.5788(harm= 0.6525) dis= 0.00917 next Energy= -2428.873793 (dE=-0.261E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242887206971E+04 0.12942E-02 -0.11020E+00 1704 0.127E+00 0.228E-01 DAV: 2 -0.242887415002E+04 -0.20803E-02 -0.23508E-02 1914 0.168E-01 0.133E-01 DAV: 3 -0.242887403331E+04 0.11671E-03 -0.55216E-04 2103 0.312E-02 0.956E-02 DAV: 4 -0.242887399337E+04 0.39939E-04 -0.44484E-04 2130 0.275E-02 0.746E-02 DAV: 5 -0.242887393366E+04 0.59716E-04 -0.40228E-04 2040 0.260E-02 0.221E-02 DAV: 6 -0.242887393585E+04 -0.21886E-05 -0.11641E-04 1959 0.109E-02 0.196E-02 DAV: 7 -0.242887393178E+04 0.40661E-05 -0.17579E-05 1032 0.486E-03 112 F= -.24288739E+04 E0= -.24289577E+04 d E =-.274472E-02 curvature: -10.81 expect dE=-0.709E-01 dE for cont linesearch -0.429E-04 trial: gam= 0.57397 g(F)= 0.656E-02 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.399E+00) search vector abs. value= 0.103E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242887378467E+04 0.15118E-03 -0.12682E+00 1704 0.137E+00 0.266E-01 DAV: 2 -0.242887617859E+04 -0.23939E-02 -0.27837E-02 1959 0.184E-01 0.146E-01 DAV: 3 -0.242887601265E+04 0.16594E-03 -0.85099E-04 2121 0.368E-02 0.107E-01 DAV: 4 -0.242887595256E+04 0.60090E-04 -0.72127E-04 2157 0.297E-02 0.835E-02 DAV: 5 -0.242887587675E+04 0.75812E-04 -0.51546E-04 2076 0.279E-02 0.290E-02 DAV: 6 -0.242887587674E+04 0.10652E-07 -0.17424E-04 2031 0.133E-02 0.226E-02 DAV: 7 -0.242887587110E+04 0.56387E-05 -0.34150E-05 1149 0.676E-03 113 F= -.24288759E+04 E0= -.24289597E+04 d E =-.193932E-02 trial-energy change: -0.001939 1 .order -0.001938 -0.002860 -0.001015 step: 0.6181(harm= 0.6181) dis= 0.00563 next Energy= -2428.876149 (dE=-0.222E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242887551092E+04 0.36582E-03 -0.38478E-01 1704 0.752E-01 0.149E-01 DAV: 2 -0.242887624653E+04 -0.73561E-03 -0.85040E-03 1959 0.102E-01 0.806E-02 DAV: 3 -0.242887619594E+04 0.50591E-04 -0.23165E-04 2121 0.210E-02 0.591E-02 DAV: 4 -0.242887617609E+04 0.19850E-04 -0.19524E-04 2112 0.174E-02 0.449E-02 DAV: 5 -0.242887615205E+04 0.24037E-04 -0.16124E-04 2031 0.165E-02 0.170E-02 DAV: 6 -0.242887615200E+04 0.51179E-07 -0.62997E-05 1572 0.755E-03 114 F= -.24288762E+04 E0= -.24289599E+04 d E =-.222022E-02 curvature: -4.44 expect dE=-0.266E-01 dE for cont linesearch -0.734E-07 trial: gam= 1.08541 g(F)= 0.599E-02 g(S)= 0.000E+00 ort =-0.413E-04 (trialstep = 0.358E+00) search vector abs. value= 0.127E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242887573981E+04 0.41225E-03 -0.12713E+00 1704 0.137E+00 0.252E-01 DAV: 2 -0.242887812017E+04 -0.23804E-02 -0.27316E-02 1941 0.181E-01 0.148E-01 DAV: 3 -0.242887800040E+04 0.11978E-03 -0.14539E-03 2193 0.379E-02 0.123E-01 DAV: 4 -0.242887790138E+04 0.99015E-04 -0.14787E-03 2301 0.294E-02 0.904E-02 DAV: 5 -0.242887786880E+04 0.32579E-04 -0.97106E-04 2166 0.295E-02 0.530E-02 DAV: 6 -0.242887783801E+04 0.30789E-04 -0.29703E-04 2049 0.170E-02 0.198E-02 DAV: 7 -0.242887783654E+04 0.14694E-05 -0.38093E-05 1500 0.690E-03 115 F= -.24288778E+04 E0= -.24289617E+04 d E =-.168454E-02 trial-energy change: -0.001685 1 .order -0.001646 -0.002129 -0.001163 step: 0.7891(harm= 0.7891) dis= 0.00815 next Energy= -2428.878497 (dE=-0.234E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242887552634E+04 0.23117E-02 -0.18397E+00 1704 0.164E+00 0.303E-01 DAV: 2 -0.242887898415E+04 -0.34578E-02 -0.39604E-02 1941 0.218E-01 0.179E-01 DAV: 3 -0.242887880658E+04 0.17757E-03 -0.20989E-03 2202 0.459E-02 0.148E-01 DAV: 4 -0.242887865908E+04 0.14750E-03 -0.21410E-03 2301 0.353E-02 0.108E-01 DAV: 5 -0.242887861348E+04 0.45594E-04 -0.14174E-03 2175 0.359E-02 0.669E-02 DAV: 6 -0.242887856276E+04 0.50724E-04 -0.45642E-04 2058 0.209E-02 0.240E-02 DAV: 7 -0.242887856098E+04 0.17761E-05 -0.62102E-05 1815 0.864E-03 116 F= -.24288786E+04 E0= -.24289624E+04 d E =-.240898E-02 curvature: -8.46 expect dE=-0.684E-01 dE for cont linesearch -0.597E-07 trial: gam= 1.17763 g(F)= 0.808E-02 g(S)= 0.000E+00 ort =-0.300E-04 (trialstep = 0.307E+00) search vector abs. value= 0.185E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242887821052E+04 0.35223E-03 -0.13497E+00 1704 0.141E+00 0.258E-01 DAV: 2 -0.242888077768E+04 -0.25672E-02 -0.29506E-02 1941 0.188E-01 0.154E-01 DAV: 3 -0.242888066087E+04 0.11680E-03 -0.18471E-03 2229 0.401E-02 0.132E-01 DAV: 4 -0.242888054180E+04 0.11907E-03 -0.18307E-03 2319 0.309E-02 0.948E-02 DAV: 5 -0.242888050302E+04 0.38782E-04 -0.10163E-03 2157 0.308E-02 0.523E-02 DAV: 6 -0.242888047243E+04 0.30596E-04 -0.31680E-04 2049 0.180E-02 0.200E-02 DAV: 7 -0.242888047083E+04 0.15988E-05 -0.41661E-05 1581 0.721E-03 117 F= -.24288805E+04 E0= -.24289646E+04 d E =-.190985E-02 trial-energy change: -0.001910 1 .order -0.001894 -0.002466 -0.001322 step: 0.6609(harm= 0.6609) dis= 0.00853 next Energy= -2428.881219 (dE=-0.266E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242887823087E+04 0.22416E-02 -0.18026E+00 1704 0.163E+00 0.298E-01 DAV: 2 -0.242888164761E+04 -0.34167E-02 -0.39340E-02 1932 0.217E-01 0.178E-01 DAV: 3 -0.242888148822E+04 0.15938E-03 -0.25074E-03 2238 0.469E-02 0.153E-01 DAV: 4 -0.242888132271E+04 0.16551E-03 -0.24739E-03 2319 0.360E-02 0.109E-01 DAV: 5 -0.242888126828E+04 0.54428E-04 -0.13624E-03 2166 0.362E-02 0.619E-02 DAV: 6 -0.242888122330E+04 0.44978E-04 -0.44125E-04 2058 0.215E-02 0.235E-02 DAV: 7 -0.242888122090E+04 0.24005E-05 -0.61692E-05 1905 0.881E-03 118 F= -.24288812E+04 E0= -.24289658E+04 d E =-.265992E-02 curvature: -7.59 expect dE=-0.643E-01 dE for cont linesearch -0.184E-05 trial: gam= 1.06646 g(F)= 0.848E-02 g(S)= 0.000E+00 ort =-0.211E-03 (trialstep = 0.320E+00) search vector abs. value= 0.218E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242888027236E+04 0.95095E-03 -0.17575E+00 1704 0.161E+00 0.288E-01 DAV: 2 -0.242888358626E+04 -0.33139E-02 -0.37780E-02 1950 0.213E-01 0.162E-01 DAV: 3 -0.242888335484E+04 0.23142E-03 -0.67796E-04 2076 0.331E-02 0.102E-01 DAV: 4 -0.242888329657E+04 0.58269E-04 -0.87727E-04 2049 0.369E-02 0.541E-02 DAV: 5 -0.242888326759E+04 0.28984E-04 -0.48109E-04 2049 0.214E-02 0.281E-02 DAV: 6 -0.242888326295E+04 0.46370E-05 -0.70287E-05 1761 0.877E-03 119 F= -.24288833E+04 E0= -.24289678E+04 d E =-.204205E-02 trial-energy change: -0.002042 1 .order -0.002017 -0.002637 -0.001397 step: 0.6800(harm= 0.6800) dis= 0.00979 next Energy= -2428.884026 (dE=-0.280E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242888029205E+04 0.29755E-02 -0.22329E+00 1704 0.181E+00 0.327E-01 DAV: 2 -0.242888449898E+04 -0.42069E-02 -0.48027E-02 1950 0.240E-01 0.182E-01 DAV: 3 -0.242888421657E+04 0.28241E-03 -0.10066E-03 2085 0.385E-02 0.120E-01 DAV: 4 -0.242888430352E+04 -0.86952E-04 -0.27445E-03 2346 0.443E-02 0.143E-01 DAV: 5 -0.242888407033E+04 0.23319E-03 -0.18150E-03 2346 0.336E-02 0.359E-02 DAV: 6 -0.242888408751E+04 -0.17183E-04 -0.19285E-04 1941 0.141E-02 0.227E-02 DAV: 7 -0.242888408292E+04 0.45903E-05 -0.36522E-05 1590 0.808E-03 120 F= -.24288841E+04 E0= -.24289683E+04 d E =-.286202E-02 curvature: -8.99 expect dE=-0.801E-01 dE for cont linesearch -0.432E-06 trial: gam= 0.98228 g(F)= 0.891E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.389E+00) search vector abs. value= 0.220E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242888216041E+04 0.19271E-02 -0.26798E+00 1704 0.198E+00 0.359E-01 DAV: 2 -0.242888718341E+04 -0.50230E-02 -0.57659E-02 1923 0.263E-01 0.204E-01 DAV: 3 -0.242888687753E+04 0.30588E-03 -0.21517E-03 2130 0.493E-02 0.152E-01 DAV: 4 -0.242888683884E+04 0.38693E-04 -0.29417E-03 2382 0.450E-02 0.154E-01 DAV: 5 -0.242888665173E+04 0.18712E-03 -0.27049E-03 2247 0.424E-02 0.635E-02 DAV: 6 -0.242888662310E+04 0.28630E-04 -0.55079E-04 2031 0.215E-02 0.268E-02 DAV: 7 -0.242888661932E+04 0.37715E-05 -0.63068E-05 1896 0.101E-02 121 F= -.24288866E+04 E0= -.24289704E+04 d E =-.253640E-02 trial-energy change: -0.002536 1 .order -0.002540 -0.003507 -0.001572 step: 0.7052(harm= 0.7052) dis= 0.01085 next Energy= -2428.887261 (dE=-0.318E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242888426020E+04 0.23629E-02 -0.17686E+00 1704 0.161E+00 0.294E-01 DAV: 2 -0.242888759438E+04 -0.33342E-02 -0.38147E-02 1932 0.214E-01 0.165E-01 DAV: 3 -0.242888738787E+04 0.20651E-03 -0.12427E-03 2103 0.397E-02 0.120E-01 DAV: 4 -0.242888737306E+04 0.14805E-04 -0.17757E-03 2391 0.373E-02 0.123E-01 DAV: 5 -0.242888724320E+04 0.12986E-03 -0.17190E-03 2274 0.351E-02 0.547E-02 DAV: 6 -0.242888722067E+04 0.22530E-04 -0.37389E-04 2013 0.179E-02 0.234E-02 DAV: 7 -0.242888721701E+04 0.36618E-05 -0.45488E-05 1842 0.857E-03 122 F= -.24288872E+04 E0= -.24289704E+04 d E =-.313409E-02 curvature: -8.59 expect dE=-0.882E-01 dE for cont linesearch -0.217E-06 trial: gam= 1.15302 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.745E-04 (trialstep = 0.329E+00) search vector abs. value= 0.302E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242888538939E+04 0.18313E-02 -0.26150E+00 1704 0.196E+00 0.346E-01 DAV: 2 -0.242889029449E+04 -0.49051E-02 -0.55737E-02 1941 0.258E-01 0.197E-01 DAV: 3 -0.242888996105E+04 0.33344E-03 -0.96363E-04 2085 0.414E-02 0.128E-01 DAV: 4 -0.242889000438E+04 -0.43326E-04 -0.11573E-03 2184 0.446E-02 0.120E-01 DAV: 5 -0.242888980952E+04 0.19486E-03 -0.84164E-04 2103 0.344E-02 0.325E-02 DAV: 6 -0.242888981341E+04 -0.38879E-05 -0.17878E-04 1968 0.141E-02 0.266E-02 DAV: 7 -0.242888980796E+04 0.54525E-05 -0.41278E-05 1257 0.735E-03 123 F= -.24288898E+04 E0= -.24289731E+04 d E =-.259095E-02 trial-energy change: -0.002591 1 .order -0.002535 -0.003348 -0.001722 step: 0.5836(harm= 0.6772) dis= 0.01088 next Energy= -2428.890501 (dE=-0.328E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242888802366E+04 0.17897E-02 -0.15699E+00 1704 0.152E+00 0.270E-01 DAV: 2 -0.242889098361E+04 -0.29600E-02 -0.33575E-02 1932 0.200E-01 0.152E-01 DAV: 3 -0.242889078997E+04 0.19364E-03 -0.63953E-04 2085 0.336E-02 0.102E-01 DAV: 4 -0.242889084752E+04 -0.57549E-04 -0.12438E-03 2355 0.374E-02 0.117E-01 DAV: 5 -0.242889068810E+04 0.15942E-03 -0.13334E-03 2292 0.321E-02 0.401E-02 DAV: 6 -0.242889069159E+04 -0.34884E-05 -0.21096E-04 2004 0.137E-02 0.234E-02 DAV: 7 -0.242889068597E+04 0.56235E-05 -0.24505E-05 1392 0.655E-03 124 F= -.24288907E+04 E0= -.24289743E+04 d E =-.346896E-02 curvature: -9.32 expect dE=-0.816E-01 dE for cont linesearch -0.655E-04 trial: gam= 0.67555 g(F)= 0.876E-02 g(S)= 0.000E+00 ort = 0.146E-02 (trialstep = 0.380E+00) search vector abs. value= 0.149E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242889040845E+04 0.28314E-03 -0.17674E+00 1704 0.161E+00 0.307E-01 DAV: 2 -0.242889381787E+04 -0.34094E-02 -0.39797E-02 1968 0.218E-01 0.178E-01 DAV: 3 -0.242889366584E+04 0.15202E-03 -0.30712E-03 2256 0.488E-02 0.161E-01 DAV: 4 -0.242889347951E+04 0.18634E-03 -0.27478E-03 2301 0.363E-02 0.108E-01 DAV: 5 -0.242889341785E+04 0.61660E-04 -0.12029E-03 2121 0.343E-02 0.482E-02 DAV: 6 -0.242889339359E+04 0.24254E-04 -0.40565E-04 2040 0.194E-02 0.201E-02 DAV: 7 -0.242889339157E+04 0.20245E-05 -0.43001E-05 1725 0.788E-03 125 F= -.24288934E+04 E0= -.24289773E+04 d E =-.270560E-02 trial-energy change: -0.002706 1 .order -0.002688 -0.003699 -0.001677 step: 0.6946(harm= 0.6946) dis= 0.00912 next Energy= -2428.894069 (dE=-0.338E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242889204995E+04 0.13436E-02 -0.12147E+00 1704 0.133E+00 0.256E-01 DAV: 2 -0.242889440117E+04 -0.23512E-02 -0.27347E-02 1968 0.181E-01 0.146E-01 DAV: 3 -0.242889428847E+04 0.11270E-03 -0.19106E-03 2256 0.396E-02 0.129E-01 DAV: 4 -0.242889417817E+04 0.11030E-03 -0.18038E-03 2328 0.298E-02 0.904E-02 DAV: 5 -0.242889413177E+04 0.46399E-04 -0.82411E-04 2121 0.283E-02 0.406E-02 DAV: 6 -0.242889411643E+04 0.15340E-04 -0.24676E-04 2040 0.164E-02 0.186E-02 DAV: 7 -0.242889411427E+04 0.21610E-05 -0.32337E-05 1419 0.669E-03 126 F= -.24288941E+04 E0= -.24289783E+04 d E =-.342830E-02 curvature: -5.30 expect dE=-0.465E-01 dE for cont linesearch -0.762E-10 trial: gam= 1.18978 g(F)= 0.878E-02 g(S)= 0.000E+00 ort =-0.146E-05 (trialstep = 0.300E+00) search vector abs. value= 0.219E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242889347930E+04 0.63713E-03 -0.16480E+00 1704 0.156E+00 0.287E-01 DAV: 2 -0.242889666790E+04 -0.31886E-02 -0.36875E-02 1941 0.209E-01 0.181E-01 DAV: 3 -0.242889653554E+04 0.13236E-03 -0.35060E-03 2292 0.501E-02 0.168E-01 DAV: 4 -0.242889629638E+04 0.23916E-03 -0.25161E-03 2310 0.339E-02 0.965E-02 DAV: 5 -0.242889628748E+04 0.89065E-05 -0.99414E-04 2121 0.342E-02 0.650E-02 DAV: 6 -0.242889623290E+04 0.54576E-04 -0.35787E-04 2076 0.220E-02 0.239E-02 DAV: 7 -0.242889622952E+04 0.33790E-05 -0.68284E-05 1923 0.899E-03 127 F= -.24288962E+04 E0= -.24289804E+04 d E =-.211525E-02 trial-energy change: -0.002115 1 .order -0.002084 -0.002635 -0.001534 step: 0.7186(harm= 0.7186) dis= 0.01188 next Energy= -2428.897267 (dE=-0.315E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242889197269E+04 0.42602E-02 -0.31990E+00 1704 0.217E+00 0.400E-01 DAV: 2 -0.242889815373E+04 -0.61810E-02 -0.71532E-02 1932 0.291E-01 0.250E-01 DAV: 3 -0.242889789637E+04 0.25737E-03 -0.66874E-03 2310 0.697E-02 0.236E-01 DAV: 4 -0.242889743710E+04 0.45927E-03 -0.52003E-03 2346 0.475E-02 0.136E-01 DAV: 5 -0.242889740196E+04 0.35141E-04 -0.18941E-03 2121 0.484E-02 0.889E-02 DAV: 6 -0.242889729700E+04 0.10496E-03 -0.68671E-04 2076 0.312E-02 0.341E-02 DAV: 7 -0.242889728835E+04 0.86523E-05 -0.13886E-04 2013 0.131E-02 0.223E-02 DAV: 8 -0.242889727859E+04 0.97632E-05 -0.36615E-05 1806 0.946E-03 128 F= -.24288973E+04 E0= -.24289813E+04 d E =-.316432E-02 curvature: -8.97 expect dE=-0.103E+00 dE for cont linesearch -0.124E-05 trial: gam= 1.13624 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.174E-03 (trialstep = 0.285E+00) search vector abs. value= 0.295E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242889638347E+04 0.90488E-03 -0.20273E+00 1704 0.172E+00 0.310E-01 DAV: 2 -0.242890033726E+04 -0.39538E-02 -0.44767E-02 1932 0.231E-01 0.193E-01 DAV: 3 -0.242890013897E+04 0.19829E-03 -0.29054E-03 2247 0.516E-02 0.162E-01 DAV: 4 -0.242889990284E+04 0.23613E-03 -0.19921E-03 2265 0.347E-02 0.101E-01 DAV: 5 -0.242889993982E+04 -0.36982E-04 -0.14547E-03 2175 0.375E-02 0.934E-02 DAV: 6 -0.242889982802E+04 0.11180E-03 -0.65452E-04 2094 0.242E-02 0.231E-02 DAV: 7 -0.242889983418E+04 -0.61635E-05 -0.76252E-05 1896 0.921E-03 129 F= -.24288998E+04 E0= -.24289838E+04 d E =-.255560E-02 trial-energy change: -0.002556 1 .order -0.002577 -0.003320 -0.001835 step: 0.6381(harm= 0.6381) dis= 0.01258 next Energy= -2428.900989 (dE=-0.371E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242889580081E+04 0.40272E-02 -0.30967E+00 1704 0.213E+00 0.385E-01 DAV: 2 -0.242890186875E+04 -0.60679E-02 -0.68751E-02 1932 0.286E-01 0.240E-01 DAV: 3 -0.242890156571E+04 0.30304E-03 -0.46618E-03 2247 0.648E-02 0.202E-01 DAV: 4 -0.242890119321E+04 0.37250E-03 -0.31528E-03 2265 0.435E-02 0.124E-01 DAV: 5 -0.242890126155E+04 -0.68346E-04 -0.22392E-03 2184 0.472E-02 0.120E-01 DAV: 6 -0.242890107834E+04 0.18321E-03 -0.10522E-03 2103 0.306E-02 0.294E-02 DAV: 7 -0.242890108864E+04 -0.10297E-04 -0.12160E-04 1968 0.116E-02 0.209E-02 DAV: 8 -0.242890108319E+04 0.54525E-05 -0.37585E-05 1635 0.865E-03 130 F= -.24289011E+04 E0= -.24289851E+04 d E =-.380460E-02 curvature: -8.08 expect dE=-0.809E-01 dE for cont linesearch -0.182E-04 trial: gam= 0.80957 g(F)= 0.100E-01 g(S)= 0.000E+00 ort = 0.815E-03 (trialstep = 0.356E+00) search vector abs. value= 0.204E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242889994503E+04 0.11436E-02 -0.21786E+00 1704 0.179E+00 0.322E-01 DAV: 2 -0.242890414889E+04 -0.42039E-02 -0.48374E-02 1950 0.241E-01 0.184E-01 DAV: 3 -0.242890388112E+04 0.26777E-03 -0.15023E-03 2085 0.446E-02 0.130E-01 DAV: 4 -0.242890385959E+04 0.21533E-04 -0.16878E-03 2319 0.398E-02 0.127E-01 DAV: 5 -0.242890374155E+04 0.11804E-03 -0.20485E-03 2256 0.387E-02 0.727E-02 DAV: 6 -0.242890369502E+04 0.46530E-04 -0.61793E-04 2058 0.207E-02 0.271E-02 DAV: 7 -0.242890369399E+04 0.10359E-05 -0.63857E-05 1860 0.944E-03 131 F= -.24289037E+04 E0= -.24289873E+04 d E =-.261080E-02 trial-energy change: -0.002611 1 .order -0.002638 -0.003796 -0.001480 step: 0.5834(harm= 0.5834) dis= 0.00988 next Energy= -2428.904194 (dE=-0.311E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242890260087E+04 0.10941E-02 -0.89053E-01 1704 0.114E+00 0.210E-01 DAV: 2 -0.242890434783E+04 -0.17470E-02 -0.19998E-02 1959 0.155E-01 0.118E-01 DAV: 3 -0.242890424380E+04 0.10403E-03 -0.54831E-04 2103 0.286E-02 0.820E-02 DAV: 4 -0.242890423294E+04 0.10859E-04 -0.55474E-04 2283 0.252E-02 0.752E-02 DAV: 5 -0.242890418538E+04 0.47568E-04 -0.65275E-04 2220 0.249E-02 0.428E-02 DAV: 6 -0.242890417094E+04 0.14438E-04 -0.23768E-04 2076 0.126E-02 0.190E-02 DAV: 7 -0.242890416891E+04 0.20286E-05 -0.23007E-05 1248 0.582E-03 132 F= -.24289042E+04 E0= -.24289873E+04 d E =-.308572E-02 curvature: -5.59 expect dE=-0.442E-01 dE for cont linesearch -0.851E-07 trial: gam= 0.83933 g(F)= 0.789E-02 g(S)= 0.000E+00 ort = 0.558E-04 (trialstep = 0.401E+00) search vector abs. value= 0.152E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242890291288E+04 0.12581E-02 -0.20780E+00 1704 0.175E+00 0.319E-01 DAV: 2 -0.242890690480E+04 -0.39919E-02 -0.45880E-02 1932 0.234E-01 0.178E-01 DAV: 3 -0.242890664027E+04 0.26453E-03 -0.15905E-03 2094 0.421E-02 0.125E-01 DAV: 4 -0.242890662243E+04 0.17834E-04 -0.21571E-03 2373 0.377E-02 0.128E-01 DAV: 5 -0.242890650441E+04 0.11803E-03 -0.19622E-03 2283 0.356E-02 0.637E-02 DAV: 6 -0.242890646894E+04 0.35470E-04 -0.38567E-04 2049 0.195E-02 0.251E-02 DAV: 7 -0.242890646589E+04 0.30521E-05 -0.56111E-05 1896 0.916E-03 133 F= -.24289065E+04 E0= -.24289894E+04 d E =-.229697E-02 trial-energy change: -0.002297 1 .order -0.002297 -0.003188 -0.001405 step: 0.7179(harm= 0.7179) dis= 0.01094 next Energy= -2428.907019 (dE=-0.285E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242890477978E+04 0.16892E-02 -0.12915E+00 1704 0.138E+00 0.254E-01 DAV: 2 -0.242890727936E+04 -0.24996E-02 -0.28609E-02 1941 0.185E-01 0.140E-01 DAV: 3 -0.242890711843E+04 0.16094E-03 -0.95748E-04 2112 0.338E-02 0.100E-01 DAV: 4 -0.242890709759E+04 0.20836E-04 -0.12230E-03 2346 0.298E-02 0.975E-02 DAV: 5 -0.242890702184E+04 0.75748E-04 -0.10641E-03 2211 0.287E-02 0.481E-02 DAV: 6 -0.242890700111E+04 0.20737E-04 -0.23576E-04 2067 0.156E-02 0.205E-02 DAV: 7 -0.242890699769E+04 0.34169E-05 -0.35453E-05 1608 0.752E-03 134 F= -.24289070E+04 E0= -.24289897E+04 d E =-.282878E-02 curvature: -6.87 expect dE=-0.624E-01 dE for cont linesearch -0.254E-06 trial: gam= 1.13650 g(F)= 0.907E-02 g(S)= 0.000E+00 ort =-0.750E-04 (trialstep = 0.344E+00) search vector abs. value= 0.205E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242890584204E+04 0.11591E-02 -0.20518E+00 1704 0.174E+00 0.307E-01 DAV: 2 -0.242890979012E+04 -0.39481E-02 -0.44880E-02 1950 0.232E-01 0.175E-01 DAV: 3 -0.242890954308E+04 0.24704E-03 -0.11897E-03 2085 0.411E-02 0.122E-01 DAV: 4 -0.242890953763E+04 0.54537E-05 -0.17678E-03 2301 0.395E-02 0.121E-01 DAV: 5 -0.242890940485E+04 0.13278E-03 -0.16064E-03 2238 0.364E-02 0.562E-02 DAV: 6 -0.242890938705E+04 0.17804E-04 -0.45303E-04 1995 0.176E-02 0.250E-02 DAV: 7 -0.242890938379E+04 0.32629E-05 -0.45324E-05 1626 0.815E-03 135 F= -.24289094E+04 E0= -.24289926E+04 d E =-.238610E-02 trial-energy change: -0.002386 1 .order -0.002360 -0.003094 -0.001626 step: 0.7253(harm= 0.7253) dis= 0.01330 next Energy= -2428.910258 (dE=-0.326E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242890591697E+04 0.34701E-02 -0.25158E+00 1704 0.192E+00 0.341E-01 DAV: 2 -0.242891077065E+04 -0.48537E-02 -0.55176E-02 1950 0.257E-01 0.194E-01 DAV: 3 -0.242891046336E+04 0.30729E-03 -0.14061E-03 2085 0.457E-02 0.133E-01 DAV: 4 -0.242891043868E+04 0.24679E-04 -0.16916E-03 2265 0.437E-02 0.124E-01 DAV: 5 -0.242891029664E+04 0.14204E-03 -0.17329E-03 2220 0.409E-02 0.675E-02 DAV: 6 -0.242891026500E+04 0.31646E-04 -0.62002E-04 2040 0.202E-02 0.297E-02 DAV: 7 -0.242891026003E+04 0.49652E-05 -0.58501E-05 1833 0.910E-03 136 F= -.24289103E+04 E0= -.24289943E+04 d E =-.326234E-02 curvature: -8.28 expect dE=-0.892E-01 dE for cont linesearch -0.684E-06 trial: gam= 1.15895 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.302E+00) search vector abs. value= 0.286E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242890885727E+04 0.14077E-02 -0.21702E+00 1704 0.179E+00 0.318E-01 DAV: 2 -0.242891306340E+04 -0.42061E-02 -0.47495E-02 1932 0.239E-01 0.177E-01 DAV: 3 -0.242891280334E+04 0.26006E-03 -0.96944E-04 2094 0.387E-02 0.120E-01 DAV: 4 -0.242891290807E+04 -0.10473E-03 -0.25339E-03 2454 0.437E-02 0.146E-01 DAV: 5 -0.242891265071E+04 0.25736E-03 -0.15922E-03 2265 0.364E-02 0.300E-02 DAV: 6 -0.242891267620E+04 -0.25493E-04 -0.18636E-04 1977 0.149E-02 0.251E-02 DAV: 7 -0.242891267118E+04 0.50146E-05 -0.29416E-05 1383 0.706E-03 137 F= -.24289127E+04 E0= -.24289969E+04 d E =-.241115E-02 trial-energy change: -0.002411 1 .order -0.002411 -0.003203 -0.001619 step: 0.6096(harm= 0.6096) dis= 0.01356 next Energy= -2428.913498 (dE=-0.324E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242890954700E+04 0.31292E-02 -0.22647E+00 1704 0.183E+00 0.325E-01 DAV: 2 -0.242891392879E+04 -0.43818E-02 -0.49483E-02 1932 0.244E-01 0.181E-01 DAV: 3 -0.242891365708E+04 0.27172E-03 -0.10459E-03 2094 0.399E-02 0.123E-01 DAV: 4 -0.242891376600E+04 -0.10893E-03 -0.28095E-03 2445 0.442E-02 0.151E-01 DAV: 5 -0.242891348927E+04 0.27674E-03 -0.16785E-03 2274 0.373E-02 0.286E-02 DAV: 6 -0.242891351829E+04 -0.29025E-04 -0.19348E-04 1968 0.153E-02 0.245E-02 DAV: 7 -0.242891351420E+04 0.40866E-05 -0.29924E-05 1392 0.709E-03 138 F= -.24289135E+04 E0= -.24289977E+04 d E =-.325417E-02 curvature: -8.21 expect dE=-0.748E-01 dE for cont linesearch -0.778E-06 trial: gam= 0.82312 g(F)= 0.911E-02 g(S)= 0.000E+00 ort =-0.165E-03 (trialstep = 0.363E+00) search vector abs. value= 0.203E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242891209468E+04 0.14236E-02 -0.22155E+00 1704 0.181E+00 0.333E-01 DAV: 2 -0.242891642326E+04 -0.43286E-02 -0.49154E-02 1959 0.243E-01 0.190E-01 DAV: 3 -0.242891621434E+04 0.20892E-03 -0.24647E-03 2229 0.476E-02 0.157E-01 DAV: 4 -0.242891608927E+04 0.12507E-03 -0.27881E-03 2337 0.367E-02 0.122E-01 DAV: 5 -0.242891600069E+04 0.88576E-04 -0.13155E-03 2157 0.382E-02 0.588E-02 DAV: 6 -0.242891596625E+04 0.34440E-04 -0.35775E-04 2058 0.214E-02 0.254E-02 DAV: 7 -0.242891596103E+04 0.52243E-05 -0.55312E-05 1788 0.903E-03 139 F= -.24289160E+04 E0= -.24290000E+04 d E =-.244682E-02 trial-energy change: -0.002447 1 .order -0.002417 -0.003259 -0.001575 step: 0.7028(harm= 0.7028) dis= 0.01354 next Energy= -2428.916668 (dE=-0.315E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242891333478E+04 0.26315E-02 -0.19387E+00 1704 0.169E+00 0.313E-01 DAV: 2 -0.242891715048E+04 -0.38157E-02 -0.43227E-02 1959 0.228E-01 0.180E-01 DAV: 3 -0.242891697599E+04 0.17449E-03 -0.23691E-03 2247 0.465E-02 0.153E-01 DAV: 4 -0.242891682749E+04 0.14850E-03 -0.24029E-03 2301 0.347E-02 0.110E-01 DAV: 5 -0.242891677612E+04 0.51370E-04 -0.11910E-03 2157 0.370E-02 0.646E-02 DAV: 6 -0.242891672536E+04 0.50762E-04 -0.37072E-04 2067 0.215E-02 0.237E-02 DAV: 7 -0.242891672159E+04 0.37657E-05 -0.56973E-05 1896 0.927E-03 140 F= -.24289167E+04 E0= -.24290005E+04 d E =-.320739E-02 curvature: -7.94 expect dE=-0.819E-01 dE for cont linesearch -0.613E-06 trial: gam= 1.10336 g(F)= 0.103E-01 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.340E+00) search vector abs. value= 0.257E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242891519155E+04 0.15338E-02 -0.24203E+00 1704 0.189E+00 0.345E-01 DAV: 2 -0.242891999310E+04 -0.48016E-02 -0.55381E-02 1932 0.256E-01 0.224E-01 DAV: 3 -0.242891978536E+04 0.20775E-03 -0.54678E-03 2310 0.606E-02 0.206E-01 DAV: 4 -0.242891943405E+04 0.35131E-03 -0.37792E-03 2346 0.415E-02 0.118E-01 DAV: 5 -0.242891944393E+04 -0.98884E-05 -0.13971E-03 2121 0.422E-02 0.846E-02 DAV: 6 -0.242891934699E+04 0.96949E-04 -0.53640E-04 2067 0.273E-02 0.279E-02 DAV: 7 -0.242891934386E+04 0.31278E-05 -0.10044E-04 1986 0.108E-02 0.186E-02 DAV: 8 -0.242891933867E+04 0.51893E-05 -0.29767E-05 1491 0.809E-03 141 F= -.24289193E+04 E0= -.24290036E+04 d E =-.261708E-02 trial-energy change: -0.002617 1 .order -0.002661 -0.003551 -0.001771 step: 0.8882(harm= 0.6773) dis= 0.01968 next Energy= -2428.920585 (dE=-0.386E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242890895195E+04 0.10392E-01 -0.63144E+00 1704 0.305E+00 0.554E-01 DAV: 2 -0.242892134438E+04 -0.12392E-01 -0.14373E-01 1932 0.413E-01 0.361E-01 DAV: 3 -0.242892074917E+04 0.59520E-03 -0.13638E-02 2310 0.976E-02 0.331E-01 DAV: 4 -0.242891986679E+04 0.88238E-03 -0.10530E-02 2364 0.673E-02 0.195E-01 DAV: 5 -0.242891984725E+04 0.19545E-04 -0.37586E-03 2148 0.699E-02 0.141E-01 DAV: 6 -0.242891956666E+04 0.28059E-03 -0.14507E-03 2076 0.464E-02 0.465E-02 DAV: 7 -0.242891955433E+04 0.12327E-04 -0.31211E-04 2013 0.192E-02 0.316E-02 DAV: 8 -0.242891953182E+04 0.22510E-04 -0.75619E-05 2031 0.138E-02 0.167E-02 DAV: 9 -0.242891951875E+04 0.13070E-04 -0.20172E-05 1518 0.102E-02 0.106E-02 DAV: 10 -0.242891951091E+04 0.78364E-05 -0.18838E-05 1644 0.821E-03 142 F= -.24289195E+04 E0= -.24290049E+04 d E =-.278932E-02 curvature: -5.09 expect dE=-0.106E+00 dE for cont linesearch -0.308E-03 ZBRENT: interpolating opt : 0.6517 next Energy= -2428.919978 (dE=-0.326E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242891805065E+04 0.14681E-02 -0.11725E+00 1704 0.131E+00 0.239E-01 DAV: 2 -0.242892035252E+04 -0.23019E-02 -0.26561E-02 1932 0.178E-01 0.158E-01 DAV: 3 -0.242892026206E+04 0.90459E-04 -0.30888E-03 2292 0.425E-02 0.143E-01 DAV: 4 -0.242892007014E+04 0.19192E-03 -0.14157E-03 2328 0.288E-02 0.779E-02 DAV: 5 -0.242892007571E+04 -0.55708E-05 -0.63354E-04 2085 0.280E-02 0.537E-02 DAV: 6 -0.242892003719E+04 0.38523E-04 -0.24778E-04 2076 0.181E-02 0.194E-02 DAV: 7 -0.242892003538E+04 0.18095E-05 -0.38962E-05 1491 0.699E-03 143 F= -.24289200E+04 E0= -.24290054E+04 d E =-.331378E-02 curvature: -7.70 expect dE=-0.832E-01 dE for cont linesearch -0.158E-05 trial: gam= 1.12313 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.229E-03 (trialstep = 0.309E+00) search vector abs. value= 0.335E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242891817708E+04 0.18601E-02 -0.25659E+00 1704 0.194E+00 0.347E-01 DAV: 2 -0.242892308292E+04 -0.49058E-02 -0.56158E-02 1923 0.259E-01 0.213E-01 DAV: 3 -0.242892283850E+04 0.24442E-03 -0.37415E-03 2283 0.548E-02 0.183E-01 DAV: 4 -0.242892260488E+04 0.23362E-03 -0.33544E-03 2328 0.393E-02 0.126E-01 DAV: 5 -0.242892257674E+04 0.28144E-04 -0.16078E-03 2148 0.422E-02 0.843E-02 DAV: 6 -0.242892248116E+04 0.95579E-04 -0.55875E-04 2067 0.268E-02 0.267E-02 DAV: 7 -0.242892248061E+04 0.54159E-06 -0.85825E-05 1968 0.104E-02 144 F= -.24289225E+04 E0= -.24290075E+04 d E =-.244524E-02 trial-energy change: -0.002445 1 .order -0.002452 -0.003254 -0.001649 step: 0.6262(harm= 0.6262) dis= 0.01615 next Energy= -2428.923334 (dE=-0.330E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242891868487E+04 0.37963E-02 -0.27118E+00 1704 0.200E+00 0.363E-01 DAV: 2 -0.242892400978E+04 -0.53249E-02 -0.60375E-02 1923 0.268E-01 0.219E-01 DAV: 3 -0.242892377710E+04 0.23268E-03 -0.40439E-03 2274 0.572E-02 0.191E-01 DAV: 4 -0.242892352843E+04 0.24867E-03 -0.36653E-03 2310 0.409E-02 0.129E-01 DAV: 5 -0.242892351269E+04 0.15736E-04 -0.17153E-03 2175 0.438E-02 0.895E-02 DAV: 6 -0.242892340361E+04 0.10909E-03 -0.60014E-04 2067 0.281E-02 0.279E-02 DAV: 7 -0.242892340262E+04 0.98236E-06 -0.96292E-05 2013 0.112E-02 145 F= -.24289234E+04 E0= -.24290078E+04 d E =-.336725E-02 curvature: -9.95 expect dE=-0.101E+00 dE for cont linesearch -0.420E-05 trial: gam= 0.79021 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.376E-03 (trialstep = 0.372E+00) search vector abs. value= 0.220E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242892206585E+04 0.13378E-02 -0.23936E+00 1704 0.188E+00 0.346E-01 DAV: 2 -0.242892667638E+04 -0.46105E-02 -0.52496E-02 1959 0.253E-01 0.200E-01 DAV: 3 -0.242892641009E+04 0.26630E-03 -0.19554E-03 2121 0.519E-02 0.150E-01 DAV: 4 -0.242892624482E+04 0.16526E-03 -0.14015E-03 2121 0.390E-02 0.107E-01 DAV: 5 -0.242892614409E+04 0.10074E-03 -0.10334E-03 2094 0.397E-02 0.521E-02 DAV: 6 -0.242892612832E+04 0.15762E-04 -0.41493E-04 2049 0.198E-02 0.308E-02 DAV: 7 -0.242892611780E+04 0.10527E-04 -0.65161E-05 1860 0.999E-03 0.183E-02 DAV: 8 -0.242892610946E+04 0.83387E-05 -0.32270E-05 1581 0.895E-03 146 F= -.24289261E+04 E0= -.24290096E+04 d E =-.270683E-02 trial-energy change: -0.002707 1 .order -0.002772 -0.003890 -0.001654 step: 0.8219(harm= 0.6478) dis= 0.01748 next Energy= -2428.926993 (dE=-0.359E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242892046661E+04 0.56512E-02 -0.34865E+00 1704 0.227E+00 0.414E-01 DAV: 2 -0.242892709917E+04 -0.66326E-02 -0.75922E-02 1950 0.304E-01 0.240E-01 DAV: 3 -0.242892668558E+04 0.41359E-03 -0.29436E-03 2121 0.620E-02 0.179E-01 DAV: 4 -0.242892645722E+04 0.22837E-03 -0.22813E-03 2148 0.470E-02 0.131E-01 DAV: 5 -0.242892631544E+04 0.14178E-03 -0.18225E-03 2130 0.484E-02 0.767E-02 DAV: 6 -0.242892626831E+04 0.47123E-04 -0.77681E-04 2076 0.254E-02 0.364E-02 DAV: 7 -0.242892625700E+04 0.11315E-04 -0.10312E-04 1986 0.124E-02 0.222E-02 DAV: 8 -0.242892624438E+04 0.12618E-04 -0.47283E-05 1815 0.108E-02 0.125E-02 DAV: 9 -0.242892623729E+04 0.70937E-05 -0.13066E-05 1374 0.731E-03 147 F= -.24289262E+04 E0= -.24290087E+04 d E =-.283466E-02 curvature: -4.09 expect dE=-0.748E-01 dE for cont linesearch -0.212E-03 ZBRENT: interpolating opt : 0.6278 next Energy= -2428.926565 (dE=-0.316E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242892549392E+04 0.75045E-03 -0.64913E-01 1704 0.979E-01 0.178E-01 DAV: 2 -0.242892672673E+04 -0.12328E-02 -0.14096E-02 1959 0.131E-01 0.104E-01 DAV: 3 -0.242892665293E+04 0.73804E-04 -0.53035E-04 2121 0.259E-02 0.773E-02 DAV: 4 -0.242892661348E+04 0.39446E-04 -0.43320E-04 2157 0.200E-02 0.576E-02 DAV: 5 -0.242892659494E+04 0.18539E-04 -0.39216E-04 2112 0.200E-02 0.360E-02 DAV: 6 -0.242892658249E+04 0.12454E-04 -0.13304E-04 1869 0.106E-02 0.146E-02 DAV: 7 -0.242892658156E+04 0.93358E-06 -0.15724E-05 1095 0.497E-03 148 F= -.24289266E+04 E0= -.24290091E+04 d E =-.317893E-02 curvature: -6.32 expect dE=-0.665E-01 dE for cont linesearch -0.646E-06 trial: gam= 1.10633 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.150E-03 (trialstep = 0.333E+00) search vector abs. value= 0.279E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242892500663E+04 0.15759E-02 -0.24228E+00 1704 0.189E+00 0.337E-01 DAV: 2 -0.242892955964E+04 -0.45530E-02 -0.52384E-02 1932 0.252E-01 0.200E-01 DAV: 3 -0.242892930371E+04 0.25593E-03 -0.26725E-03 2202 0.506E-02 0.163E-01 DAV: 4 -0.242892917850E+04 0.12520E-03 -0.33349E-03 2373 0.411E-02 0.137E-01 DAV: 5 -0.242892904803E+04 0.13047E-03 -0.17781E-03 2193 0.414E-02 0.628E-02 DAV: 6 -0.242892900634E+04 0.41687E-04 -0.49597E-04 2058 0.236E-02 0.258E-02 DAV: 7 -0.242892900230E+04 0.40426E-05 -0.65438E-05 1923 0.957E-03 149 F= -.24289290E+04 E0= -.24290125E+04 d E =-.242074E-02 trial-energy change: -0.002421 1 .order -0.002434 -0.003452 -0.001415 step: 0.5649(harm= 0.5649) dis= 0.01380 next Energy= -2428.929507 (dE=-0.293E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242892748406E+04 0.15223E-02 -0.11713E+00 1704 0.131E+00 0.240E-01 DAV: 2 -0.242892974242E+04 -0.22584E-02 -0.25767E-02 1932 0.177E-01 0.139E-01 DAV: 3 -0.242892961663E+04 0.12578E-03 -0.11548E-03 2175 0.362E-02 0.110E-01 DAV: 4 -0.242892955761E+04 0.59022E-04 -0.14233E-03 2355 0.296E-02 0.945E-02 DAV: 5 -0.242892949461E+04 0.63004E-04 -0.93693E-04 2220 0.305E-02 0.515E-02 DAV: 6 -0.242892946119E+04 0.33417E-04 -0.28400E-04 2049 0.183E-02 0.200E-02 DAV: 7 -0.242892945743E+04 0.37550E-05 -0.43913E-05 1806 0.803E-03 150 F= -.24289295E+04 E0= -.24290139E+04 d E =-.287588E-02 curvature: -7.62 expect dE=-0.725E-01 dE for cont linesearch -0.147E-07 trial: gam= 0.76858 g(F)= 0.952E-02 g(S)= 0.000E+00 ort = 0.233E-04 (trialstep = 0.380E+00) search vector abs. value= 0.175E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242892850637E+04 0.95482E-03 -0.19678E+00 1704 0.170E+00 0.319E-01 DAV: 2 -0.242893226862E+04 -0.37623E-02 -0.43819E-02 1959 0.231E-01 0.182E-01 DAV: 3 -0.242893201641E+04 0.25221E-03 -0.19322E-03 2103 0.467E-02 0.128E-01 DAV: 4 -0.242893189339E+04 0.12302E-03 -0.10260E-03 2085 0.368E-02 0.913E-02 DAV: 5 -0.242893182819E+04 0.65201E-04 -0.64617E-04 2067 0.339E-02 0.459E-02 DAV: 6 -0.242893180576E+04 0.22437E-04 -0.29394E-04 2031 0.176E-02 0.246E-02 DAV: 7 -0.242893180178E+04 0.39797E-05 -0.56991E-05 1500 0.805E-03 151 F= -.24289318E+04 E0= -.24290166E+04 d E =-.234434E-02 trial-energy change: -0.002344 1 .order -0.002351 -0.003622 -0.001081 step: 0.5412(harm= 0.5412) dis= 0.01064 next Energy= -2428.932039 (dE=-0.258E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242893141972E+04 0.38603E-03 -0.35686E-01 1704 0.726E-01 0.139E-01 DAV: 2 -0.242893212026E+04 -0.70053E-03 -0.81080E-03 1968 0.991E-02 0.792E-02 DAV: 3 -0.242893207923E+04 0.41025E-04 -0.46749E-04 2139 0.211E-02 0.604E-02 DAV: 4 -0.242893205271E+04 0.26520E-04 -0.34191E-04 2175 0.161E-02 0.454E-02 DAV: 5 -0.242893204901E+04 0.36978E-05 -0.28914E-04 2103 0.159E-02 0.360E-02 DAV: 6 -0.242893203311E+04 0.15908E-04 -0.10712E-04 1680 0.972E-03 0.109E-02 DAV: 7 -0.242893203339E+04 -0.28039E-06 -0.13945E-05 1113 0.444E-03 152 F= -.24289320E+04 E0= -.24290169E+04 d E =-.257595E-02 curvature: -4.95 expect dE=-0.362E-01 dE for cont linesearch -0.402E-08 trial: gam= 0.77024 g(F)= 0.731E-02 g(S)= 0.000E+00 ort = 0.119E-04 (trialstep = 0.412E+00) search vector abs. value= 0.111E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242893171099E+04 0.32211E-03 -0.14256E+00 1704 0.145E+00 0.272E-01 DAV: 2 -0.242893443811E+04 -0.27271E-02 -0.31630E-02 1968 0.196E-01 0.157E-01 DAV: 3 -0.242893431189E+04 0.12621E-03 -0.20407E-03 2256 0.414E-02 0.136E-01 DAV: 4 -0.242893419424E+04 0.11766E-03 -0.18742E-03 2355 0.331E-02 0.105E-01 DAV: 5 -0.242893409596E+04 0.98274E-04 -0.88528E-04 2067 0.328E-02 0.303E-02 DAV: 6 -0.242893409479E+04 0.11750E-05 -0.22355E-04 2031 0.165E-02 0.202E-02 DAV: 7 -0.242893408803E+04 0.67598E-05 -0.30116E-05 1581 0.820E-03 153 F= -.24289341E+04 E0= -.24290182E+04 d E =-.205464E-02 trial-energy change: -0.002055 1 .order -0.002078 -0.003014 -0.001142 step: 0.6633(harm= 0.6633) dis= 0.01070 next Energy= -2428.934460 (dE=-0.243E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242893351668E+04 0.57811E-03 -0.53113E-01 1704 0.886E-01 0.168E-01 DAV: 2 -0.242893453680E+04 -0.10201E-02 -0.11908E-02 1968 0.121E-01 0.968E-02 DAV: 3 -0.242893448548E+04 0.51323E-04 -0.81355E-04 2247 0.265E-02 0.847E-02 DAV: 4 -0.242893443414E+04 0.51341E-04 -0.75629E-04 2310 0.207E-02 0.636E-02 DAV: 5 -0.242893438855E+04 0.45590E-04 -0.30959E-04 2049 0.222E-02 0.237E-02 DAV: 6 -0.242893438261E+04 0.59366E-05 -0.97720E-05 2049 0.120E-02 154 F= -.24289344E+04 E0= -.24290179E+04 d E =-.234923E-02 curvature: -5.03 expect dE=-0.437E-01 dE for cont linesearch -0.783E-06 trial: gam= 1.18111 g(F)= 0.869E-02 g(S)= 0.000E+00 ort =-0.131E-03 (trialstep = 0.314E+00) search vector abs. value= 0.163E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242893437287E+04 0.15684E-04 -0.11975E+00 1704 0.133E+00 0.248E-01 DAV: 2 -0.242893665670E+04 -0.22838E-02 -0.26440E-02 1959 0.179E-01 0.139E-01 DAV: 3 -0.242893650344E+04 0.15325E-03 -0.74268E-04 2085 0.322E-02 0.932E-02 DAV: 4 -0.242893648382E+04 0.19622E-04 -0.62545E-04 2112 0.296E-02 0.750E-02 DAV: 5 -0.242893642346E+04 0.60366E-04 -0.39414E-04 2067 0.253E-02 0.314E-02 DAV: 6 -0.242893641660E+04 0.68530E-05 -0.15838E-04 1968 0.123E-02 0.201E-02 DAV: 7 -0.242893641345E+04 0.31514E-05 -0.30323E-05 1077 0.594E-03 155 F= -.24289364E+04 E0= -.24290196E+04 d E =-.203084E-02 trial-energy change: -0.002031 1 .order -0.002006 -0.002682 -0.001330 step: 0.6235(harm= 0.6235) dis= 0.01250 next Energy= -2428.937043 (dE=-0.266E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242893507301E+04 0.13436E-02 -0.11585E+00 1704 0.131E+00 0.245E-01 DAV: 2 -0.242893728395E+04 -0.22109E-02 -0.25541E-02 1959 0.176E-01 0.136E-01 DAV: 3 -0.242893713426E+04 0.14969E-03 -0.78327E-04 2085 0.322E-02 0.940E-02 DAV: 4 -0.242893712294E+04 0.11316E-04 -0.10305E-03 2328 0.301E-02 0.894E-02 DAV: 5 -0.242893704802E+04 0.74919E-04 -0.83385E-04 2211 0.269E-02 0.445E-02 DAV: 6 -0.242893703369E+04 0.14339E-04 -0.21390E-04 2040 0.138E-02 0.210E-02 DAV: 7 -0.242893702937E+04 0.43120E-05 -0.31638E-05 1464 0.719E-03 156 F= -.24289370E+04 E0= -.24290203E+04 d E =-.264676E-02 curvature: -5.96 expect dE=-0.506E-01 dE for cont linesearch -0.241E-05 trial: gam= 0.92803 g(F)= 0.850E-02 g(S)= 0.000E+00 ort =-0.257E-03 (trialstep = 0.376E+00) search vector abs. value= 0.148E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242893639050E+04 0.64319E-03 -0.15894E+00 1704 0.153E+00 0.293E-01 DAV: 2 -0.242893943418E+04 -0.30437E-02 -0.35034E-02 1959 0.207E-01 0.164E-01 DAV: 3 -0.242893927112E+04 0.16306E-03 -0.17620E-03 2211 0.432E-02 0.138E-01 DAV: 4 -0.242893918836E+04 0.82758E-04 -0.24127E-03 2418 0.356E-02 0.115E-01 DAV: 5 -0.242893908121E+04 0.10715E-03 -0.11368E-03 2157 0.340E-02 0.411E-02 DAV: 6 -0.242893906964E+04 0.11571E-04 -0.30713E-04 2031 0.180E-02 0.203E-02 DAV: 7 -0.242893906497E+04 0.46715E-05 -0.37988E-05 1725 0.826E-03 157 F= -.24289391E+04 E0= -.24290227E+04 d E =-.203559E-02 trial-energy change: -0.002036 1 .order -0.002040 -0.003107 -0.000972 step: 0.5475(harm= 0.5475) dis= 0.01074 next Energy= -2428.939291 (dE=-0.226E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242893871092E+04 0.35871E-03 -0.33029E-01 1704 0.698E-01 0.135E-01 DAV: 2 -0.242893935314E+04 -0.64222E-03 -0.73650E-03 1959 0.948E-02 0.757E-02 DAV: 3 -0.242893931950E+04 0.33637E-04 -0.39874E-04 2229 0.204E-02 0.647E-02 DAV: 4 -0.242893929731E+04 0.22191E-04 -0.49816E-04 2283 0.164E-02 0.517E-02 DAV: 5 -0.242893927517E+04 0.22138E-04 -0.22359E-04 2058 0.164E-02 0.212E-02 DAV: 6 -0.242893927055E+04 0.46188E-05 -0.60439E-05 1707 0.910E-03 158 F= -.24289393E+04 E0= -.24290231E+04 d E =-.224118E-02 curvature: -4.92 expect dE=-0.372E-01 dE for cont linesearch -0.182E-06 trial: gam= 0.82514 g(F)= 0.755E-02 g(S)= 0.000E+00 ort =-0.740E-04 (trialstep = 0.410E+00) search vector abs. value= 0.109E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242893914895E+04 0.12622E-03 -0.13479E+00 1704 0.141E+00 0.277E-01 DAV: 2 -0.242894170052E+04 -0.25516E-02 -0.29840E-02 1959 0.191E-01 0.154E-01 DAV: 3 -0.242894152011E+04 0.18040E-03 -0.12641E-03 2103 0.410E-02 0.112E-01 DAV: 4 -0.242894144388E+04 0.76239E-04 -0.10523E-03 2274 0.320E-02 0.889E-02 DAV: 5 -0.242894140482E+04 0.39057E-04 -0.11087E-03 2220 0.314E-02 0.679E-02 DAV: 6 -0.242894135993E+04 0.44891E-04 -0.48820E-04 2157 0.184E-02 0.240E-02 DAV: 7 -0.242894135833E+04 0.15965E-05 -0.52924E-05 1698 0.841E-03 159 F= -.24289414E+04 E0= -.24290250E+04 d E =-.208778E-02 trial-energy change: -0.002088 1 .order -0.002059 -0.003075 -0.001043 step: 0.6210(harm= 0.6210) dis= 0.01075 next Energy= -2428.941597 (dE=-0.233E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894102077E+04 0.33916E-03 -0.35553E-01 1704 0.725E-01 0.145E-01 DAV: 2 -0.242894169993E+04 -0.67916E-03 -0.79640E-03 1968 0.994E-02 0.798E-02 DAV: 3 -0.242894164566E+04 0.54269E-04 -0.30472E-04 2103 0.226E-02 0.578E-02 DAV: 4 -0.242894161752E+04 0.28142E-04 -0.22126E-04 2103 0.174E-02 0.425E-02 DAV: 5 -0.242894158949E+04 0.28023E-04 -0.18946E-04 2085 0.188E-02 0.255E-02 DAV: 6 -0.242894158286E+04 0.66348E-05 -0.11366E-04 2067 0.103E-02 0.147E-02 DAV: 7 -0.242894157895E+04 0.39129E-05 -0.15110E-05 1158 0.505E-03 160 F= -.24289416E+04 E0= -.24290248E+04 d E =-.230839E-02 curvature: -4.50 expect dE=-0.353E-01 dE for cont linesearch -0.449E-06 trial: gam= 1.05950 g(F)= 0.785E-02 g(S)= 0.000E+00 ort =-0.104E-03 (trialstep = 0.379E+00) search vector abs. value= 0.129E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894145168E+04 0.13118E-03 -0.13095E+00 1704 0.139E+00 0.267E-01 DAV: 2 -0.242894392258E+04 -0.24709E-02 -0.28570E-02 1959 0.188E-01 0.158E-01 DAV: 3 -0.242894376385E+04 0.15873E-03 -0.11911E-03 2103 0.428E-02 0.119E-01 DAV: 4 -0.242894362996E+04 0.13389E-03 -0.61960E-04 2094 0.317E-02 0.759E-02 DAV: 5 -0.242894359457E+04 0.35386E-04 -0.51716E-04 2022 0.278E-02 0.361E-02 DAV: 6 -0.242894358805E+04 0.65198E-05 -0.22882E-04 2094 0.136E-02 0.246E-02 DAV: 7 -0.242894358273E+04 0.53207E-05 -0.42193E-05 1257 0.669E-03 161 F= -.24289436E+04 E0= -.24290270E+04 d E =-.200379E-02 trial-energy change: -0.002004 1 .order -0.001986 -0.002938 -0.001034 step: 0.5855(harm= 0.5855) dis= 0.01130 next Energy= -2428.943846 (dE=-0.227E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894323196E+04 0.35609E-03 -0.38729E-01 1704 0.757E-01 0.147E-01 DAV: 2 -0.242894397611E+04 -0.74415E-03 -0.85623E-03 1959 0.103E-01 0.867E-02 DAV: 3 -0.242894392879E+04 0.47321E-04 -0.38377E-04 2103 0.235E-02 0.655E-02 DAV: 4 -0.242894388821E+04 0.40579E-04 -0.22392E-04 2067 0.176E-02 0.420E-02 DAV: 5 -0.242894387293E+04 0.15286E-04 -0.14862E-04 2031 0.157E-02 0.152E-02 DAV: 6 -0.242894387221E+04 0.71808E-06 -0.50976E-05 1527 0.778E-03 162 F= -.24289439E+04 E0= -.24290277E+04 d E =-.229326E-02 curvature: -4.89 expect dE=-0.361E-01 dE for cont linesearch -0.257E-06 trial: gam= 0.88471 g(F)= 0.737E-02 g(S)= 0.000E+00 ort =-0.825E-04 (trialstep = 0.421E+00) search vector abs. value= 0.109E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894358096E+04 0.29196E-03 -0.13673E+00 1704 0.142E+00 0.284E-01 DAV: 2 -0.242894611710E+04 -0.25361E-02 -0.29908E-02 1959 0.193E-01 0.153E-01 DAV: 3 -0.242894592907E+04 0.18803E-03 -0.11229E-03 2121 0.402E-02 0.111E-01 DAV: 4 -0.242894593558E+04 -0.65103E-05 -0.16650E-03 2400 0.364E-02 0.122E-01 DAV: 5 -0.242894579422E+04 0.14136E-03 -0.15049E-03 2301 0.337E-02 0.454E-02 DAV: 6 -0.242894578612E+04 0.81003E-05 -0.32908E-04 2031 0.167E-02 0.223E-02 DAV: 7 -0.242894578010E+04 0.60192E-05 -0.39452E-05 1725 0.835E-03 163 F= -.24289458E+04 E0= -.24290299E+04 d E =-.190789E-02 trial-energy change: -0.001908 1 .order -0.001913 -0.003067 -0.000759 step: 0.5589(harm= 0.5589) dis= 0.01002 next Energy= -2428.945910 (dE=-0.204E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894564918E+04 0.13694E-03 -0.14808E-01 1704 0.468E-01 0.955E-02 DAV: 2 -0.242894592813E+04 -0.27896E-03 -0.32950E-03 1986 0.643E-02 0.510E-02 DAV: 3 -0.242894590454E+04 0.23593E-04 -0.10989E-04 2067 0.152E-02 0.373E-02 DAV: 4 -0.242894589652E+04 0.80205E-05 -0.11722E-04 1653 0.130E-02 0.334E-02 DAV: 5 -0.242894587979E+04 0.16726E-04 -0.13217E-04 1905 0.140E-02 0.206E-02 DAV: 6 -0.242894587472E+04 0.50772E-05 -0.58755E-05 1662 0.751E-03 164 F= -.24289459E+04 E0= -.24290302E+04 d E =-.200251E-02 curvature: -4.16 expect dE=-0.285E-01 dE for cont linesearch -0.298E-06 trial: gam= 0.92016 g(F)= 0.686E-02 g(S)= 0.000E+00 ort =-0.882E-04 (trialstep = 0.448E+00) search vector abs. value= 0.986E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894555666E+04 0.32314E-03 -0.14112E+00 1704 0.144E+00 0.283E-01 DAV: 2 -0.242894818807E+04 -0.26314E-02 -0.30666E-02 1968 0.194E-01 0.156E-01 DAV: 3 -0.242894801518E+04 0.17289E-03 -0.12977E-03 2175 0.394E-02 0.120E-01 DAV: 4 -0.242894795677E+04 0.58406E-04 -0.16413E-03 2346 0.331E-02 0.108E-01 DAV: 5 -0.242894788694E+04 0.69831E-04 -0.13706E-03 2211 0.319E-02 0.608E-02 DAV: 6 -0.242894784673E+04 0.40215E-04 -0.31350E-04 2058 0.181E-02 0.214E-02 DAV: 7 -0.242894784337E+04 0.33585E-05 -0.47675E-05 1788 0.879E-03 165 F= -.24289478E+04 E0= -.24290315E+04 d E =-.196865E-02 trial-energy change: -0.001969 1 .order -0.001932 -0.003039 -0.000825 step: 0.6155(harm= 0.6155) dis= 0.01077 next Energy= -2428.947961 (dE=-0.209E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894765782E+04 0.18890E-03 -0.19672E-01 1704 0.539E-01 0.108E-01 DAV: 2 -0.242894802667E+04 -0.36885E-03 -0.43540E-03 1986 0.737E-02 0.589E-02 DAV: 3 -0.242894799438E+04 0.32291E-04 -0.16404E-04 2103 0.163E-02 0.435E-02 DAV: 4 -0.242894798219E+04 0.12196E-04 -0.21213E-04 1887 0.140E-02 0.397E-02 DAV: 5 -0.242894795810E+04 0.24082E-04 -0.16824E-04 1968 0.154E-02 0.222E-02 DAV: 6 -0.242894795151E+04 0.65888E-05 -0.59160E-05 1851 0.855E-03 166 F= -.24289480E+04 E0= -.24290311E+04 d E =-.207680E-02 curvature: -4.48 expect dE=-0.356E-01 dE for cont linesearch -0.112E-05 trial: gam= 1.13683 g(F)= 0.796E-02 g(S)= 0.000E+00 ort =-0.157E-03 (trialstep = 0.352E+00) search vector abs. value= 0.135E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894795663E+04 0.14692E-05 -0.11537E+00 1704 0.131E+00 0.252E-01 DAV: 2 -0.242895008917E+04 -0.21325E-02 -0.24857E-02 1959 0.175E-01 0.137E-01 DAV: 3 -0.242894991433E+04 0.17484E-03 -0.47966E-04 2094 0.304E-02 0.868E-02 DAV: 4 -0.242894993770E+04 -0.23372E-04 -0.82589E-04 2220 0.344E-02 0.848E-02 DAV: 5 -0.242894984477E+04 0.92929E-04 -0.61680E-04 2310 0.247E-02 0.317E-02 DAV: 6 -0.242894984331E+04 0.14673E-05 -0.12065E-04 1959 0.106E-02 0.205E-02 DAV: 7 -0.242894983889E+04 0.44169E-05 -0.24441E-05 1167 0.628E-03 167 F= -.24289498E+04 E0= -.24290329E+04 d E =-.188738E-02 trial-energy change: -0.001887 1 .order -0.001899 -0.002736 -0.001062 step: 0.5750(harm= 0.5750) dis= 0.01189 next Energy= -2428.950188 (dE=-0.224E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242894940021E+04 0.44310E-03 -0.46504E-01 1704 0.829E-01 0.161E-01 DAV: 2 -0.242895027366E+04 -0.87345E-03 -0.10104E-02 1977 0.111E-01 0.872E-02 DAV: 3 -0.242895020383E+04 0.69823E-04 -0.18783E-04 2085 0.196E-02 0.553E-02 DAV: 4 -0.242895021338E+04 -0.95474E-05 -0.32320E-04 2211 0.212E-02 0.527E-02 DAV: 5 -0.242895017484E+04 0.38544E-04 -0.22886E-04 2157 0.147E-02 0.170E-02 DAV: 6 -0.242895017494E+04 -0.10620E-06 -0.37647E-05 1464 0.652E-03 168 F= -.24289502E+04 E0= -.24290333E+04 d E =-.222343E-02 curvature: -4.99 expect dE=-0.360E-01 dE for cont linesearch -0.423E-07 trial: gam= 0.86776 g(F)= 0.721E-02 g(S)= 0.000E+00 ort =-0.338E-04 (trialstep = 0.396E+00) search vector abs. value= 0.109E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895010996E+04 0.64878E-04 -0.11898E+00 1704 0.133E+00 0.264E-01 DAV: 2 -0.242895231155E+04 -0.22016E-02 -0.25860E-02 1968 0.179E-01 0.141E-01 DAV: 3 -0.242895213902E+04 0.17252E-03 -0.66842E-04 2103 0.347E-02 0.959E-02 DAV: 4 -0.242895217853E+04 -0.39504E-04 -0.13278E-03 2382 0.355E-02 0.112E-01 DAV: 5 -0.242895202575E+04 0.15278E-03 -0.10044E-03 2292 0.313E-02 0.360E-02 DAV: 6 -0.242895202738E+04 -0.16277E-05 -0.21418E-04 2022 0.147E-02 0.237E-02 DAV: 7 -0.242895201942E+04 0.79540E-05 -0.29762E-05 1500 0.747E-03 169 F= -.24289520E+04 E0= -.24290358E+04 d E =-.184448E-02 trial-energy change: -0.001844 1 .order -0.001845 -0.002847 -0.000843 step: 0.5632(harm= 0.5632) dis= 0.01043 next Energy= -2428.952198 (dE=-0.202E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895183413E+04 0.19325E-03 -0.21104E-01 1704 0.559E-01 0.113E-01 DAV: 2 -0.242895222114E+04 -0.38701E-03 -0.46494E-03 2013 0.766E-02 0.599E-02 DAV: 3 -0.242895218093E+04 0.40211E-04 -0.12168E-04 2094 0.178E-02 0.414E-02 DAV: 4 -0.242895217309E+04 0.78367E-05 -0.15739E-04 2112 0.166E-02 0.414E-02 DAV: 5 -0.242895213616E+04 0.36936E-04 -0.14511E-04 1941 0.172E-02 0.200E-02 DAV: 6 -0.242895213178E+04 0.43787E-05 -0.71850E-05 1941 0.882E-03 170 F= -.24289521E+04 E0= -.24290365E+04 d E =-.195683E-02 curvature: -4.27 expect dE=-0.332E-01 dE for cont linesearch -0.200E-05 trial: gam= 1.07350 g(F)= 0.779E-02 g(S)= 0.000E+00 ort =-0.226E-03 (trialstep = 0.352E+00) search vector abs. value= 0.133E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895200520E+04 0.13096E-03 -0.11762E+00 1704 0.132E+00 0.251E-01 DAV: 2 -0.242895421478E+04 -0.22096E-02 -0.25599E-02 1941 0.177E-01 0.141E-01 DAV: 3 -0.242895406439E+04 0.15040E-03 -0.90335E-04 2103 0.334E-02 0.101E-01 DAV: 4 -0.242895404263E+04 0.21754E-04 -0.11874E-03 2301 0.292E-02 0.937E-02 DAV: 5 -0.242895398835E+04 0.54286E-04 -0.10566E-03 2211 0.270E-02 0.541E-02 DAV: 6 -0.242895395950E+04 0.28841E-04 -0.24098E-04 2058 0.147E-02 0.195E-02 DAV: 7 -0.242895395840E+04 0.11090E-05 -0.31698E-05 1473 0.710E-03 171 F= -.24289540E+04 E0= -.24290382E+04 d E =-.182662E-02 trial-energy change: -0.001827 1 .order -0.001808 -0.002659 -0.000957 step: 0.5504(harm= 0.5504) dis= 0.01135 next Energy= -2428.954208 (dE=-0.208E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895361029E+04 0.34922E-03 -0.37188E-01 1704 0.741E-01 0.143E-01 DAV: 2 -0.242895432191E+04 -0.71162E-03 -0.81513E-03 1950 0.100E-01 0.790E-02 DAV: 3 -0.242895427262E+04 0.49292E-04 -0.21194E-04 2094 0.186E-02 0.544E-02 DAV: 4 -0.242895426586E+04 0.67541E-05 -0.23527E-04 2103 0.171E-02 0.464E-02 DAV: 5 -0.242895423955E+04 0.26318E-04 -0.16185E-04 2049 0.147E-02 0.147E-02 DAV: 6 -0.242895423924E+04 0.31103E-06 -0.40675E-05 1464 0.679E-03 172 F= -.24289542E+04 E0= -.24290382E+04 d E =-.210746E-02 curvature: -4.84 expect dE=-0.367E-01 dE for cont linesearch -0.904E-08 trial: gam= 0.86291 g(F)= 0.758E-02 g(S)= 0.000E+00 ort =-0.157E-04 (trialstep = 0.392E+00) search vector abs. value= 0.106E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895426136E+04 -0.21817E-04 -0.11772E+00 1704 0.132E+00 0.267E-01 DAV: 2 -0.242895645861E+04 -0.21972E-02 -0.26225E-02 1977 0.182E-01 0.144E-01 DAV: 3 -0.242895627540E+04 0.18321E-03 -0.11263E-03 2094 0.397E-02 0.100E-01 DAV: 4 -0.242895621045E+04 0.64948E-04 -0.91438E-04 2265 0.326E-02 0.832E-02 DAV: 5 -0.242895615616E+04 0.54293E-04 -0.96448E-04 2238 0.318E-02 0.653E-02 DAV: 6 -0.242895611316E+04 0.42999E-04 -0.46582E-04 2184 0.183E-02 0.244E-02 DAV: 7 -0.242895610856E+04 0.46012E-05 -0.47792E-05 1779 0.876E-03 173 F= -.24289561E+04 E0= -.24290399E+04 d E =-.186932E-02 trial-energy change: -0.001869 1 .order -0.001893 -0.002966 -0.000821 step: 0.5420(harm= 0.5420) dis= 0.00999 next Energy= -2428.956289 (dE=-0.205E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895596459E+04 0.14857E-03 -0.17266E-01 1704 0.506E-01 0.105E-01 DAV: 2 -0.242895628464E+04 -0.32006E-03 -0.39116E-03 2004 0.709E-02 0.556E-02 DAV: 3 -0.242895624965E+04 0.34993E-04 -0.15441E-04 2094 0.176E-02 0.390E-02 DAV: 4 -0.242895623152E+04 0.18127E-04 -0.97150E-05 1986 0.142E-02 0.293E-02 DAV: 5 -0.242895620612E+04 0.25406E-04 -0.62412E-05 1896 0.160E-02 0.149E-02 DAV: 6 -0.242895620158E+04 0.45394E-05 -0.58342E-05 1941 0.881E-03 174 F= -.24289562E+04 E0= -.24290397E+04 d E =-.196234E-02 curvature: -3.81 expect dE=-0.274E-01 dE for cont linesearch -0.152E-05 trial: gam= 0.97409 g(F)= 0.719E-02 g(S)= 0.000E+00 ort =-0.206E-03 (trialstep = 0.417E+00) search vector abs. value= 0.108E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895580815E+04 0.39796E-03 -0.13243E+00 1704 0.140E+00 0.269E-01 DAV: 2 -0.242895831675E+04 -0.25086E-02 -0.29132E-02 1977 0.190E-01 0.151E-01 DAV: 3 -0.242895815164E+04 0.16511E-03 -0.10382E-03 2130 0.375E-02 0.111E-01 DAV: 4 -0.242895810402E+04 0.47615E-04 -0.12471E-03 2328 0.318E-02 0.977E-02 DAV: 5 -0.242895804060E+04 0.63422E-04 -0.10454E-03 2229 0.297E-02 0.576E-02 DAV: 6 -0.242895801056E+04 0.30046E-04 -0.31140E-04 2112 0.165E-02 0.221E-02 DAV: 7 -0.242895800791E+04 0.26498E-05 -0.38815E-05 1518 0.796E-03 175 F= -.24289580E+04 E0= -.24290422E+04 d E =-.180633E-02 trial-energy change: -0.001806 1 .order -0.001768 -0.002912 -0.000625 step: 0.5305(harm= 0.5305) dis= 0.00974 next Energy= -2428.958055 (dE=-0.185E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895791705E+04 0.93506E-04 -0.98995E-02 1704 0.383E-01 0.764E-02 DAV: 2 -0.242895810982E+04 -0.19277E-03 -0.22424E-03 2004 0.530E-02 0.419E-02 DAV: 3 -0.242895809535E+04 0.14465E-04 -0.64806E-05 1959 0.117E-02 0.300E-02 DAV: 4 -0.242895808755E+04 0.77987E-05 -0.49136E-05 1419 0.986E-03 176 F= -.24289581E+04 E0= -.24290428E+04 d E =-.188598E-02 curvature: -4.09 expect dE=-0.277E-01 dE for cont linesearch -0.252E-05 trial: gam= 0.85385 g(F)= 0.677E-02 g(S)= 0.000E+00 ort = 0.258E-03 (trialstep = 0.439E+00) search vector abs. value= 0.858E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895783157E+04 0.26379E-03 -0.12147E+00 1704 0.134E+00 0.272E-01 DAV: 2 -0.242896011596E+04 -0.22844E-02 -0.27162E-02 1977 0.185E-01 0.153E-01 DAV: 3 -0.242896001987E+04 0.96087E-04 -0.24390E-03 2256 0.462E-02 0.143E-01 DAV: 4 -0.242895983721E+04 0.18267E-03 -0.17372E-03 2337 0.330E-02 0.896E-02 DAV: 5 -0.242895980298E+04 0.34229E-04 -0.89024E-04 2112 0.327E-02 0.545E-02 DAV: 6 -0.242895976393E+04 0.39048E-04 -0.30211E-04 2058 0.193E-02 0.206E-02 DAV: 7 -0.242895975967E+04 0.42541E-05 -0.49222E-05 1941 0.891E-03 177 F= -.24289598E+04 E0= -.24290445E+04 d E =-.167212E-02 trial-energy change: -0.001672 1 .order -0.001748 -0.003073 -0.000422 step: 0.5275(harm= 0.5095) dis= 0.00854 next Energy= -2428.959801 (dE=-0.171E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895969639E+04 0.67543E-04 -0.49168E-02 1716 0.270E-01 0.576E-02 DAV: 2 -0.242895979186E+04 -0.95473E-04 -0.11621E-03 2022 0.387E-02 0.310E-02 DAV: 3 -0.242895978336E+04 0.85011E-05 -0.75995E-05 1626 0.108E-02 178 F= -.24289598E+04 E0= -.24290446E+04 d E =-.169580E-02 curvature: -2.92 expect dE=-0.186E-01 dE for cont linesearch -0.754E-08 trial: gam= 0.92922 g(F)= 0.639E-02 g(S)= 0.000E+00 ort =-0.149E-04 (trialstep = 0.457E+00) search vector abs. value= 0.804E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242895954978E+04 0.24208E-03 -0.12168E+00 1704 0.134E+00 0.272E-01 DAV: 2 -0.242896182944E+04 -0.22797E-02 -0.27366E-02 1986 0.184E-01 0.165E-01 DAV: 3 -0.242896176505E+04 0.64395E-04 -0.34455E-03 2319 0.494E-02 0.163E-01 DAV: 4 -0.242896149487E+04 0.27018E-03 -0.19425E-03 2373 0.359E-02 0.871E-02 DAV: 5 -0.242896146497E+04 0.29892E-04 -0.87805E-04 2067 0.324E-02 0.411E-02 DAV: 6 -0.242896143968E+04 0.25293E-04 -0.34613E-04 2085 0.179E-02 0.193E-02 DAV: 7 -0.242896143342E+04 0.62633E-05 -0.39041E-05 1878 0.901E-03 179 F= -.24289614E+04 E0= -.24290450E+04 d E =-.165006E-02 trial-energy change: -0.001650 1 .order -0.001702 -0.002914 -0.000491 step: 0.5673(harm= 0.5496) dis= 0.00880 next Energy= -2428.961492 (dE=-0.171E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896134323E+04 0.96452E-04 -0.70928E-02 1704 0.324E-01 0.672E-02 DAV: 2 -0.242896147906E+04 -0.13583E-03 -0.16928E-03 2022 0.463E-02 0.442E-02 DAV: 3 -0.242896147106E+04 0.79903E-05 -0.28542E-04 2211 0.144E-02 0.446E-02 DAV: 4 -0.242896144554E+04 0.25525E-04 -0.13824E-04 1617 0.101E-02 0.207E-02 DAV: 5 -0.242896143401E+04 0.11527E-04 -0.41334E-05 1680 0.119E-02 0.146E-02 DAV: 6 -0.242896142638E+04 0.76298E-05 -0.30131E-05 1689 0.815E-03 180 F= -.24289614E+04 E0= -.24290443E+04 d E =-.164302E-02 curvature: -3.34 expect dE=-0.269E-01 dE for cont linesearch -0.953E-05 trial: gam= 1.23159 g(F)= 0.806E-02 g(S)= 0.000E+00 ort =-0.479E-03 (trialstep = 0.299E+00) search vector abs. value= 0.129E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896166895E+04 -0.23494E-03 -0.81656E-01 1704 0.110E+00 0.215E-01 DAV: 2 -0.242896321447E+04 -0.15455E-02 -0.17950E-02 1977 0.149E-01 0.121E-01 DAV: 3 -0.242896312575E+04 0.88716E-04 -0.66917E-04 2103 0.333E-02 0.940E-02 DAV: 4 -0.242896305065E+04 0.75099E-04 -0.47652E-04 2148 0.266E-02 0.664E-02 DAV: 5 -0.242896303906E+04 0.11599E-04 -0.67193E-04 2175 0.256E-02 0.573E-02 DAV: 6 -0.242896300438E+04 0.34671E-04 -0.28930E-04 2175 0.141E-02 0.169E-02 DAV: 7 -0.242896300437E+04 0.18365E-07 -0.24969E-05 1473 0.680E-03 181 F= -.24289630E+04 E0= -.24290459E+04 d E =-.157798E-02 trial-energy change: -0.001578 1 .order -0.001579 -0.002233 -0.000925 step: 0.5104(harm= 0.5104) dis= 0.00989 next Energy= -2428.963332 (dE=-0.191E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896263451E+04 0.36987E-03 -0.40824E-01 1704 0.778E-01 0.153E-01 DAV: 2 -0.242896341937E+04 -0.78486E-03 -0.90398E-03 1977 0.106E-01 0.851E-02 DAV: 3 -0.242896337453E+04 0.44844E-04 -0.30227E-04 2094 0.230E-02 0.650E-02 DAV: 4 -0.242896334118E+04 0.33350E-04 -0.22113E-04 2103 0.189E-02 0.466E-02 DAV: 5 -0.242896333124E+04 0.99351E-05 -0.28770E-04 2157 0.181E-02 0.368E-02 DAV: 6 -0.242896331773E+04 0.13509E-04 -0.12504E-04 1779 0.949E-03 0.118E-02 DAV: 7 -0.242896331715E+04 0.58505E-06 -0.11701E-05 1158 0.502E-03 182 F= -.24289633E+04 E0= -.24290463E+04 d E =-.189077E-02 curvature: -4.40 expect dE=-0.362E-01 dE for cont linesearch -0.176E-06 trial: gam= 0.84680 g(F)= 0.822E-02 g(S)= 0.000E+00 ort =-0.718E-04 (trialstep = 0.341E+00) search vector abs. value= 0.100E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896373968E+04 -0.42194E-03 -0.85913E-01 1704 0.113E+00 0.235E-01 DAV: 2 -0.242896535487E+04 -0.16152E-02 -0.19434E-02 1977 0.155E-01 0.126E-01 DAV: 3 -0.242896525909E+04 0.95777E-04 -0.14657E-03 2229 0.366E-02 0.113E-01 DAV: 4 -0.242896517252E+04 0.86570E-04 -0.15428E-03 2355 0.283E-02 0.837E-02 DAV: 5 -0.242896510503E+04 0.67493E-04 -0.55593E-04 2112 0.273E-02 0.346E-02 DAV: 6 -0.242896509007E+04 0.14956E-04 -0.18366E-04 2058 0.161E-02 0.179E-02 DAV: 7 -0.242896508399E+04 0.60813E-05 -0.33069E-05 1716 0.803E-03 183 F= -.24289651E+04 E0= -.24290492E+04 d E =-.176684E-02 trial-energy change: -0.001767 1 .order -0.001778 -0.002784 -0.000773 step: 0.4724(harm= 0.4724) dis= 0.00792 next Energy= -2428.965244 (dE=-0.193E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896501684E+04 0.73231E-04 -0.12707E-01 1704 0.434E-01 0.929E-02 DAV: 2 -0.242896524783E+04 -0.23098E-03 -0.29233E-03 2022 0.611E-02 0.497E-02 DAV: 3 -0.242896522402E+04 0.23812E-04 -0.22102E-04 2184 0.165E-02 0.439E-02 DAV: 4 -0.242896520426E+04 0.19758E-04 -0.21535E-04 1815 0.125E-02 0.330E-02 DAV: 5 -0.242896517786E+04 0.26400E-04 -0.82349E-05 1779 0.150E-02 0.175E-02 DAV: 6 -0.242896516773E+04 0.10123E-04 -0.46620E-05 1932 0.971E-03 0.101E-02 DAV: 7 -0.242896516130E+04 0.64383E-05 -0.10784E-05 1374 0.623E-03 184 F= -.24289652E+04 E0= -.24290501E+04 d E =-.184415E-02 curvature: -2.91 expect dE=-0.187E-01 dE for cont linesearch -0.743E-06 trial: gam= 0.80646 g(F)= 0.641E-02 g(S)= 0.000E+00 ort =-0.160E-03 (trialstep = 0.368E+00) search vector abs. value= 0.715E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896542569E+04 -0.25796E-03 -0.72941E-01 1704 0.104E+00 0.209E-01 DAV: 2 -0.242896680867E+04 -0.13830E-02 -0.16562E-02 1977 0.143E-01 0.113E-01 DAV: 3 -0.242896669606E+04 0.11261E-03 -0.71037E-04 2094 0.292E-02 0.781E-02 DAV: 4 -0.242896666251E+04 0.33554E-04 -0.46399E-04 2085 0.236E-02 0.601E-02 DAV: 5 -0.242896662975E+04 0.32756E-04 -0.27947E-04 2103 0.214E-02 0.341E-02 DAV: 6 -0.242896662108E+04 0.86668E-05 -0.17731E-04 2049 0.115E-02 0.193E-02 DAV: 7 -0.242896661874E+04 0.23414E-05 -0.32448E-05 1149 0.539E-03 185 F= -.24289666E+04 E0= -.24290515E+04 d E =-.145745E-02 trial-energy change: -0.001457 1 .order -0.001453 -0.002310 -0.000596 step: 0.4955(harm= 0.4955) dis= 0.00695 next Energy= -2428.966718 (dE=-0.156E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896657130E+04 0.49780E-04 -0.88583E-02 1704 0.362E-01 0.753E-02 DAV: 2 -0.242896674503E+04 -0.17373E-03 -0.20541E-03 1977 0.504E-02 0.399E-02 DAV: 3 -0.242896673183E+04 0.13204E-04 -0.82958E-05 1905 0.107E-02 0.282E-02 DAV: 4 -0.242896672702E+04 0.48074E-05 -0.65319E-05 1410 0.877E-03 186 F= -.24289667E+04 E0= -.24290514E+04 d E =-.156573E-02 curvature: -2.82 expect dE=-0.162E-01 dE for cont linesearch -0.202E-05 trial: gam= 0.81340 g(F)= 0.573E-02 g(S)= 0.000E+00 ort = 0.226E-03 (trialstep = 0.393E+00) search vector abs. value= 0.534E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896720060E+04 -0.46877E-03 -0.61127E-01 1704 0.951E-01 0.205E-01 DAV: 2 -0.242896831234E+04 -0.11117E-02 -0.13616E-02 2004 0.131E-01 0.110E-01 DAV: 3 -0.242896823924E+04 0.73106E-04 -0.92643E-04 2247 0.351E-02 0.977E-02 DAV: 4 -0.242896814170E+04 0.97535E-04 -0.76305E-04 2310 0.269E-02 0.662E-02 DAV: 5 -0.242896810136E+04 0.40338E-04 -0.55915E-04 2121 0.262E-02 0.479E-02 DAV: 6 -0.242896806608E+04 0.35290E-04 -0.22876E-04 2076 0.166E-02 0.176E-02 DAV: 7 -0.242896805849E+04 0.75848E-05 -0.38771E-05 1887 0.890E-03 187 F= -.24289681E+04 E0= -.24290518E+04 d E =-.133147E-02 trial-energy change: -0.001331 1 .order -0.001428 -0.002325 -0.000531 step: 0.6376(harm= 0.5095) dis= 0.00745 next Energy= -2428.968200 (dE=-0.147E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896764506E+04 0.42102E-03 -0.23768E-01 1704 0.594E-01 0.128E-01 DAV: 2 -0.242896807147E+04 -0.42641E-03 -0.53941E-03 2040 0.836E-02 0.667E-02 DAV: 3 -0.242896801584E+04 0.55628E-04 -0.20417E-04 2094 0.222E-02 0.494E-02 DAV: 4 -0.242896798431E+04 0.31531E-04 -0.14150E-04 2067 0.173E-02 0.377E-02 DAV: 5 -0.242896794285E+04 0.41463E-04 -0.13892E-04 2022 0.199E-02 0.255E-02 DAV: 6 -0.242896793244E+04 0.10406E-04 -0.11751E-04 2049 0.113E-02 0.148E-02 DAV: 7 -0.242896792336E+04 0.90840E-05 -0.13904E-05 1392 0.730E-03 188 F= -.24289679E+04 E0= -.24290508E+04 d E =-.119633E-02 curvature: 0.49 expect dE= 0.457E-02 dE for cont linesearch 0.246E-04 ZBRENT: interpolating opt : 0.5035 next Energy= -2428.968133 (dE=-0.141E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896792799E+04 0.44453E-05 -0.71275E-02 1704 0.325E-01 0.697E-02 DAV: 2 -0.242896806027E+04 -0.13228E-03 -0.16026E-03 2004 0.450E-02 0.366E-02 DAV: 3 -0.242896805037E+04 0.98970E-05 -0.64112E-05 1842 0.102E-02 189 F= -.24289681E+04 E0= -.24290509E+04 d E =-.132335E-02 curvature: -1.48 expect dE=-0.974E-02 dE for cont linesearch -0.586E-05 trial: gam= 1.18587 g(F)= 0.660E-02 g(S)= 0.000E+00 ort =-0.461E-03 (trialstep = 0.275E+00) search vector abs. value= 0.806E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896847947E+04 -0.41920E-03 -0.43162E-01 1704 0.800E-01 0.154E-01 DAV: 2 -0.242896933285E+04 -0.85337E-03 -0.99450E-03 1977 0.111E-01 0.865E-02 DAV: 3 -0.242896929136E+04 0.41493E-04 -0.56445E-04 2103 0.262E-02 0.724E-02 DAV: 4 -0.242896924037E+04 0.50986E-04 -0.33824E-04 2175 0.189E-02 0.487E-02 DAV: 5 -0.242896923838E+04 0.19876E-05 -0.39283E-04 2139 0.179E-02 0.441E-02 DAV: 6 -0.242896921592E+04 0.22462E-04 -0.16440E-04 1950 0.108E-02 0.119E-02 DAV: 7 -0.242896921638E+04 -0.46336E-06 -0.19298E-05 1194 0.535E-03 190 F= -.24289692E+04 E0= -.24290524E+04 d E =-.116601E-02 trial-energy change: -0.001166 1 .order -0.001162 -0.001665 -0.000660 step: 0.4557(harm= 0.4557) dis= 0.00642 next Energy= -2428.969429 (dE=-0.138E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242896910785E+04 0.10807E-03 -0.18572E-01 1704 0.525E-01 0.105E-01 DAV: 2 -0.242896946024E+04 -0.35239E-03 -0.42081E-03 1977 0.721E-02 0.577E-02 DAV: 3 -0.242896943278E+04 0.27463E-04 -0.17214E-04 2112 0.148E-02 0.413E-02 DAV: 4 -0.242896942728E+04 0.55013E-05 -0.20896E-04 1833 0.130E-02 0.393E-02 DAV: 5 -0.242896941274E+04 0.14542E-04 -0.16520E-04 2031 0.123E-02 0.211E-02 DAV: 6 -0.242896940831E+04 0.44319E-05 -0.47837E-05 1437 0.690E-03 191 F= -.24289694E+04 E0= -.24290529E+04 d E =-.135793E-02 curvature: -3.03 expect dE=-0.196E-01 dE for cont linesearch -0.146E-05 trial: gam= 0.78825 g(F)= 0.646E-02 g(S)= 0.000E+00 ort =-0.197E-03 (trialstep = 0.311E+00) search vector abs. value= 0.562E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897006651E+04 -0.65377E-03 -0.40702E-01 1704 0.777E-01 0.169E-01 DAV: 2 -0.242897084451E+04 -0.77801E-03 -0.95535E-03 2013 0.110E-01 0.867E-02 DAV: 3 -0.242897077235E+04 0.72167E-04 -0.49154E-04 2112 0.265E-02 0.640E-02 DAV: 4 -0.242897074168E+04 0.30666E-04 -0.41392E-04 2238 0.204E-02 0.524E-02 DAV: 5 -0.242897071204E+04 0.29644E-04 -0.37233E-04 2193 0.206E-02 0.378E-02 DAV: 6 -0.242897069457E+04 0.17469E-04 -0.16306E-04 2085 0.123E-02 0.149E-02 DAV: 7 -0.242897069054E+04 0.40291E-05 -0.19630E-05 1428 0.643E-03 192 F= -.24289707E+04 E0= -.24290548E+04 d E =-.128223E-02 trial-energy change: -0.001282 1 .order -0.001303 -0.001962 -0.000644 step: 0.4631(harm= 0.4631) dis= 0.00536 next Energy= -2428.970868 (dE=-0.146E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897067643E+04 0.18137E-04 -0.97151E-02 1704 0.380E-01 0.839E-02 DAV: 2 -0.242897085662E+04 -0.18019E-03 -0.22872E-03 2031 0.543E-02 0.424E-02 DAV: 3 -0.242897083173E+04 0.24896E-04 -0.90702E-05 2085 0.146E-02 0.304E-02 DAV: 4 -0.242897081878E+04 0.12949E-04 -0.59131E-05 1707 0.114E-02 0.232E-02 DAV: 5 -0.242897079591E+04 0.22867E-04 -0.30721E-05 1635 0.137E-02 0.931E-03 DAV: 6 -0.242897079200E+04 0.39114E-05 -0.38578E-05 1887 0.779E-03 193 F= -.24289708E+04 E0= -.24290554E+04 d E =-.138369E-02 curvature: -2.07 expect dE=-0.104E-01 dE for cont linesearch -0.104E-05 trial: gam= 0.80223 g(F)= 0.501E-02 g(S)= 0.000E+00 ort =-0.168E-03 (trialstep = 0.342E+00) search vector abs. value= 0.409E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897127540E+04 -0.47948E-03 -0.37506E-01 1704 0.745E-01 0.155E-01 DAV: 2 -0.242897199879E+04 -0.72339E-03 -0.86060E-03 1995 0.103E-01 0.795E-02 DAV: 3 -0.242897193352E+04 0.65261E-04 -0.25295E-04 2103 0.195E-02 0.547E-02 DAV: 4 -0.242897193777E+04 -0.42421E-05 -0.43322E-04 2274 0.182E-02 0.614E-02 DAV: 5 -0.242897190191E+04 0.35855E-04 -0.37136E-04 2202 0.157E-02 0.247E-02 DAV: 6 -0.242897189940E+04 0.25077E-05 -0.66827E-05 1626 0.829E-03 194 F= -.24289719E+04 E0= -.24290563E+04 d E =-.110740E-02 trial-energy change: -0.001107 1 .order -0.001093 -0.001667 -0.000518 step: 0.4958(harm= 0.4958) dis= 0.00480 next Energy= -2428.972002 (dE=-0.121E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897188138E+04 0.20534E-04 -0.76452E-02 1704 0.336E-01 0.736E-02 DAV: 2 -0.242897202889E+04 -0.14752E-03 -0.17941E-03 2004 0.474E-02 0.368E-02 DAV: 3 -0.242897201477E+04 0.14125E-04 -0.75045E-05 1905 0.106E-02 0.276E-02 DAV: 4 -0.242897201151E+04 0.32592E-05 -0.10714E-04 1509 0.934E-03 0.283E-02 DAV: 5 -0.242897199991E+04 0.11597E-04 -0.71412E-05 1527 0.959E-03 0.109E-02 DAV: 6 -0.242897199822E+04 0.16946E-05 -0.23393E-05 1446 0.587E-03 195 F= -.24289720E+04 E0= -.24290560E+04 d E =-.120622E-02 curvature: -2.08 expect dE=-0.996E-02 dE for cont linesearch -0.698E-06 trial: gam= 0.90893 g(F)= 0.479E-02 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.372E+00) search vector abs. value= 0.384E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897244574E+04 -0.44582E-03 -0.40250E-01 1704 0.772E-01 0.167E-01 DAV: 2 -0.242897321409E+04 -0.76835E-03 -0.93277E-03 2004 0.108E-01 0.896E-02 DAV: 3 -0.242897315389E+04 0.60198E-04 -0.57931E-04 2157 0.271E-02 0.736E-02 DAV: 4 -0.242897309783E+04 0.56058E-04 -0.43773E-04 2202 0.195E-02 0.491E-02 DAV: 5 -0.242897308280E+04 0.15028E-04 -0.32709E-04 2130 0.202E-02 0.422E-02 DAV: 6 -0.242897306077E+04 0.22032E-04 -0.16017E-04 2103 0.128E-02 0.137E-02 DAV: 7 -0.242897305886E+04 0.19147E-05 -0.24540E-05 1464 0.632E-03 196 F= -.24289731E+04 E0= -.24290567E+04 d E =-.106064E-02 trial-energy change: -0.001061 1 .order -0.001087 -0.001744 -0.000431 step: 0.4946(harm= 0.4946) dis= 0.00447 next Energy= -2428.973156 (dE=-0.116E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897305218E+04 0.85929E-05 -0.43424E-02 1704 0.254E-01 0.563E-02 DAV: 2 -0.242897313427E+04 -0.82094E-04 -0.10306E-03 2022 0.364E-02 0.295E-02 DAV: 3 -0.242897312471E+04 0.95642E-05 -0.54692E-05 1608 0.998E-03 197 F= -.24289731E+04 E0= -.24290566E+04 d E =-.112649E-02 curvature: -2.03 expect dE=-0.873E-02 dE for cont linesearch -0.187E-05 trial: gam= 0.82150 g(F)= 0.431E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.397E+00) search vector abs. value= 0.305E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897364860E+04 -0.51433E-03 -0.34913E-01 1704 0.719E-01 0.163E-01 DAV: 2 -0.242897430237E+04 -0.65377E-03 -0.80860E-03 2022 0.101E-01 0.883E-02 DAV: 3 -0.242897424554E+04 0.56831E-04 -0.44011E-04 2121 0.241E-02 0.685E-02 DAV: 4 -0.242897420629E+04 0.39243E-04 -0.38134E-04 2202 0.186E-02 0.489E-02 DAV: 5 -0.242897419211E+04 0.14180E-04 -0.28528E-04 2085 0.173E-02 0.338E-02 DAV: 6 -0.242897418012E+04 0.11992E-04 -0.10852E-04 1806 0.999E-03 0.129E-02 DAV: 7 -0.242897417861E+04 0.15118E-05 -0.13925E-05 1203 0.510E-03 198 F= -.24289742E+04 E0= -.24290583E+04 d E =-.105390E-02 trial-energy change: -0.001054 1 .order -0.001065 -0.001770 -0.000359 step: 0.4979(harm= 0.4979) dis= 0.00388 next Energy= -2428.974235 (dE=-0.111E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897418422E+04 -0.40945E-05 -0.22786E-02 1716 0.184E-01 0.422E-02 DAV: 2 -0.242897422794E+04 -0.43720E-04 -0.56729E-04 2049 0.271E-02 0.240E-02 DAV: 3 -0.242897422224E+04 0.56906E-05 -0.51220E-05 1500 0.797E-03 199 F= -.24289742E+04 E0= -.24290585E+04 d E =-.109753E-02 curvature: -1.70 expect dE=-0.662E-02 dE for cont linesearch -0.118E-05 trial: gam= 0.87573 g(F)= 0.389E-02 g(S)= 0.000E+00 ort = 0.145E-03 (trialstep = 0.417E+00) search vector abs. value= 0.276E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897457780E+04 -0.34987E-03 -0.36619E-01 1704 0.734E-01 0.164E-01 DAV: 2 -0.242897526629E+04 -0.68849E-03 -0.85585E-03 2013 0.103E-01 0.901E-02 DAV: 3 -0.242897522533E+04 0.40958E-04 -0.81040E-04 2238 0.273E-02 0.852E-02 DAV: 4 -0.242897516292E+04 0.62413E-04 -0.69137E-04 2337 0.205E-02 0.551E-02 DAV: 5 -0.242897513947E+04 0.23454E-04 -0.27324E-04 2076 0.193E-02 0.257E-02 DAV: 6 -0.242897513129E+04 0.81753E-05 -0.91738E-05 2049 0.111E-02 200 F= -.24289751E+04 E0= -.24290598E+04 d E =-.909046E-03 trial-energy change: -0.000909 1 .order -0.000929 -0.001675 -0.000183 step: 0.4683(harm= 0.4683) dis= 0.00339 next Energy= -2428.975162 (dE=-0.940E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897512975E+04 0.97193E-05 -0.55827E-03 1734 0.908E-02 0.244E-02 DAV: 2 -0.242897513882E+04 -0.90705E-05 -0.15311E-04 2049 0.146E-02 0.125E-02 DAV: 3 -0.242897513624E+04 0.25751E-05 -0.15508E-05 1293 0.567E-03 201 F= -.24289751E+04 E0= -.24290598E+04 d E =-.913997E-03 curvature: -1.61 expect dE=-0.574E-02 dE for cont linesearch -0.514E-06 trial: gam= 0.85226 g(F)= 0.358E-02 g(S)= 0.000E+00 ort = 0.939E-04 (trialstep = 0.427E+00) search vector abs. value= 0.237E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897551499E+04 -0.37618E-03 -0.33650E-01 1704 0.706E-01 0.161E-01 DAV: 2 -0.242897616675E+04 -0.65175E-03 -0.80591E-03 2013 0.996E-02 0.936E-02 DAV: 3 -0.242897615061E+04 0.16137E-04 -0.13251E-03 2373 0.290E-02 0.989E-02 DAV: 4 -0.242897604275E+04 0.10786E-03 -0.71904E-04 2364 0.204E-02 0.448E-02 DAV: 5 -0.242897603845E+04 0.42963E-05 -0.19015E-04 2022 0.181E-02 0.296E-02 DAV: 6 -0.242897602427E+04 0.14181E-04 -0.76569E-05 2013 0.110E-02 0.110E-02 DAV: 7 -0.242897602176E+04 0.25077E-05 -0.12690E-05 1248 0.561E-03 202 F= -.24289760E+04 E0= -.24290601E+04 d E =-.885523E-03 trial-energy change: -0.000886 1 .order -0.000887 -0.001562 -0.000213 step: 0.4948(harm= 0.4948) dis= 0.00323 next Energy= -2428.976041 (dE=-0.904E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897601990E+04 0.43695E-05 -0.84676E-03 1716 0.112E-01 0.273E-02 DAV: 2 -0.242897603445E+04 -0.14550E-04 -0.22829E-04 2058 0.175E-02 0.177E-02 DAV: 3 -0.242897603196E+04 0.24910E-05 -0.54309E-05 1374 0.635E-03 203 F= -.24289760E+04 E0= -.24290600E+04 d E =-.895720E-03 curvature: -1.61 expect dE=-0.580E-02 dE for cont linesearch -0.320E-06 trial: gam= 0.93658 g(F)= 0.361E-02 g(S)= 0.000E+00 ort = 0.688E-04 (trialstep = 0.426E+00) search vector abs. value= 0.246E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897633216E+04 -0.29771E-03 -0.34099E-01 1704 0.708E-01 0.154E-01 DAV: 2 -0.242897696736E+04 -0.63520E-03 -0.78515E-03 2013 0.981E-02 0.817E-02 DAV: 3 -0.242897691483E+04 0.52532E-04 -0.45054E-04 2202 0.227E-02 0.670E-02 DAV: 4 -0.242897689619E+04 0.18642E-04 -0.56201E-04 2310 0.187E-02 0.600E-02 DAV: 5 -0.242897685719E+04 0.39001E-04 -0.26336E-04 2085 0.170E-02 0.139E-02 DAV: 6 -0.242897685961E+04 -0.24245E-05 -0.54270E-05 1743 0.840E-03 204 F= -.24289769E+04 E0= -.24290607E+04 d E =-.827649E-03 trial-energy change: -0.000828 1 .order -0.000840 -0.001566 -0.000115 step: 0.4597(harm= 0.4597) dis= 0.00298 next Energy= -2428.976877 (dE=-0.845E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897685868E+04 -0.14960E-05 -0.21591E-03 1752 0.564E-02 0.159E-02 DAV: 2 -0.242897686266E+04 -0.39732E-05 -0.60629E-05 1968 0.895E-03 205 F= -.24289769E+04 E0= -.24290607E+04 d E =-.830694E-03 curvature: -1.54 expect dE=-0.459E-02 dE for cont linesearch -0.710E-07 trial: gam= 0.77708 g(F)= 0.299E-02 g(S)= 0.000E+00 ort = 0.337E-04 (trialstep = 0.433E+00) search vector abs. value= 0.179E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897720808E+04 -0.34940E-03 -0.25968E-01 1704 0.619E-01 0.146E-01 DAV: 2 -0.242897769982E+04 -0.49174E-03 -0.62477E-03 2031 0.880E-02 0.757E-02 DAV: 3 -0.242897766868E+04 0.31142E-04 -0.68284E-04 2256 0.232E-02 0.740E-02 DAV: 4 -0.242897762101E+04 0.47665E-04 -0.58986E-04 2247 0.171E-02 0.467E-02 DAV: 5 -0.242897759841E+04 0.22598E-04 -0.16107E-04 2022 0.166E-02 0.206E-02 DAV: 6 -0.242897759145E+04 0.69617E-05 -0.80403E-05 1968 0.101E-02 206 F= -.24289776E+04 E0= -.24290620E+04 d E =-.728797E-03 trial-energy change: -0.000729 1 .order -0.000726 -0.001305 -0.000147 step: 0.4876(harm= 0.4876) dis= 0.00264 next Energy= -2428.977598 (dE=-0.735E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897758981E+04 0.86023E-05 -0.42033E-03 1752 0.790E-02 0.226E-02 DAV: 2 -0.242897759404E+04 -0.42304E-05 -0.12049E-04 2058 0.135E-02 0.129E-02 DAV: 3 -0.242897759100E+04 0.30413E-05 -0.30450E-05 1347 0.617E-03 207 F= -.24289776E+04 E0= -.24290622E+04 d E =-.728346E-03 curvature: -1.45 expect dE=-0.438E-02 dE for cont linesearch -0.977E-07 trial: gam= 0.97284 g(F)= 0.303E-02 g(S)= 0.000E+00 ort = 0.348E-04 (trialstep = 0.396E+00) search vector abs. value= 0.200E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897793092E+04 -0.33688E-03 -0.24726E-01 1704 0.601E-01 0.129E-01 DAV: 2 -0.242897840455E+04 -0.47363E-03 -0.58775E-03 2004 0.839E-02 0.751E-02 DAV: 3 -0.242897838118E+04 0.23373E-04 -0.71285E-04 2310 0.225E-02 0.731E-02 DAV: 4 -0.242897833460E+04 0.46577E-04 -0.51749E-04 2283 0.161E-02 0.433E-02 DAV: 5 -0.242897832495E+04 0.96490E-05 -0.18739E-04 1995 0.151E-02 0.223E-02 DAV: 6 -0.242897831735E+04 0.75996E-05 -0.95556E-05 1698 0.921E-03 208 F= -.24289783E+04 E0= -.24290629E+04 d E =-.726353E-03 trial-energy change: -0.000726 1 .order -0.000748 -0.001214 -0.000282 step: 0.5163(harm= 0.5163) dis= 0.00289 next Energy= -2428.978382 (dE=-0.791E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897831683E+04 0.81216E-05 -0.22725E-02 1716 0.182E-01 0.411E-02 DAV: 2 -0.242897836354E+04 -0.46707E-04 -0.57111E-04 2004 0.263E-02 0.237E-02 DAV: 3 -0.242897836253E+04 0.10048E-05 -0.85600E-05 1500 0.784E-03 209 F= -.24289784E+04 E0= -.24290630E+04 d E =-.771532E-03 curvature: -1.69 expect dE=-0.553E-02 dE for cont linesearch -0.112E-05 trial: gam= 1.00775 g(F)= 0.328E-02 g(S)= 0.000E+00 ort = 0.115E-03 (trialstep = 0.353E+00) search vector abs. value= 0.238E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897881805E+04 -0.45452E-03 -0.22881E-01 1704 0.581E-01 0.132E-01 DAV: 2 -0.242897922928E+04 -0.41123E-03 -0.51605E-03 1995 0.802E-02 0.679E-02 DAV: 3 -0.242897918261E+04 0.46674E-04 -0.19030E-04 2094 0.186E-02 0.483E-02 DAV: 4 -0.242897916737E+04 0.15236E-04 -0.18208E-04 2103 0.151E-02 0.388E-02 DAV: 5 -0.242897914443E+04 0.22937E-04 -0.12910E-04 1968 0.145E-02 0.171E-02 DAV: 6 -0.242897914295E+04 0.14880E-05 -0.52239E-05 1689 0.777E-03 210 F= -.24289791E+04 E0= -.24290632E+04 d E =-.780412E-03 trial-energy change: -0.000780 1 .order -0.000796 -0.001198 -0.000393 step: 0.5254(harm= 0.5254) dis= 0.00313 next Energy= -2428.979254 (dE=-0.892E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897915374E+04 -0.93106E-05 -0.54852E-02 1704 0.284E-01 0.666E-02 DAV: 2 -0.242897925274E+04 -0.98991E-04 -0.13041E-03 2022 0.406E-02 0.333E-02 DAV: 3 -0.242897924077E+04 0.11961E-04 -0.11901E-04 1833 0.120E-02 0.314E-02 DAV: 4 -0.242897922993E+04 0.10849E-04 -0.10453E-04 1500 0.852E-03 0.209E-02 DAV: 5 -0.242897921793E+04 0.11993E-04 -0.29711E-05 1491 0.105E-02 0.125E-02 DAV: 6 -0.242897921243E+04 0.55003E-05 -0.23034E-05 1617 0.733E-03 211 F= -.24289792E+04 E0= -.24290629E+04 d E =-.849898E-03 curvature: -1.85 expect dE=-0.714E-02 dE for cont linesearch -0.789E-07 trial: gam= 1.14618 g(F)= 0.387E-02 g(S)= 0.000E+00 ort =-0.319E-04 (trialstep = 0.263E+00) search vector abs. value= 0.351E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897964213E+04 -0.42420E-03 -0.18426E-01 1704 0.519E-01 0.105E-01 DAV: 2 -0.242897999591E+04 -0.35378E-03 -0.42044E-03 1986 0.716E-02 0.578E-02 DAV: 3 -0.242897996914E+04 0.26775E-04 -0.14011E-04 2094 0.156E-02 0.421E-02 DAV: 4 -0.242897995580E+04 0.13339E-04 -0.92398E-05 1698 0.124E-02 0.314E-02 DAV: 5 -0.242897994924E+04 0.65589E-05 -0.11155E-04 1977 0.121E-02 0.223E-02 DAV: 6 -0.242897994406E+04 0.51835E-05 -0.55640E-05 1374 0.671E-03 212 F= -.24289799E+04 E0= -.24290637E+04 d E =-.731626E-03 trial-energy change: -0.000732 1 .order -0.000736 -0.001008 -0.000464 step: 0.4871(harm= 0.4871) dis= 0.00350 next Energy= -2428.980145 (dE=-0.933E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242897991587E+04 0.33372E-04 -0.13377E-01 1704 0.443E-01 0.909E-02 DAV: 2 -0.242898017782E+04 -0.26195E-03 -0.30863E-03 1977 0.614E-02 0.496E-02 DAV: 3 -0.242898016054E+04 0.17280E-04 -0.11218E-04 2076 0.135E-02 0.364E-02 DAV: 4 -0.242898015070E+04 0.98413E-05 -0.72081E-05 1527 0.106E-02 213 F= -.24289802E+04 E0= -.24290642E+04 d E =-.938270E-03 curvature: -2.23 expect dE=-0.894E-02 dE for cont linesearch -0.503E-05 trial: gam= 0.92235 g(F)= 0.401E-02 g(S)= 0.000E+00 ort = 0.281E-03 (trialstep = 0.308E+00) search vector abs. value= 0.344E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898064257E+04 -0.48203E-03 -0.25137E-01 1704 0.608E-01 0.134E-01 DAV: 2 -0.242898111129E+04 -0.46871E-03 -0.57820E-03 2013 0.846E-02 0.766E-02 DAV: 3 -0.242898108999E+04 0.21299E-04 -0.71964E-04 2310 0.244E-02 0.748E-02 DAV: 4 -0.242898103244E+04 0.57544E-04 -0.44757E-04 2283 0.165E-02 0.405E-02 DAV: 5 -0.242898102901E+04 0.34377E-05 -0.18541E-04 2040 0.158E-02 0.320E-02 DAV: 6 -0.242898101207E+04 0.16940E-04 -0.76397E-05 1869 0.109E-02 0.948E-03 DAV: 7 -0.242898101088E+04 0.11806E-05 -0.16485E-05 1275 0.551E-03 214 F= -.24289810E+04 E0= -.24290655E+04 d E =-.860183E-03 trial-energy change: -0.000860 1 .order -0.000901 -0.001313 -0.000489 step: 0.4908(harm= 0.4908) dis= 0.00339 next Energy= -2428.981197 (dE=-0.105E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898102019E+04 -0.81206E-05 -0.89714E-02 1704 0.363E-01 0.797E-02 DAV: 2 -0.242898118694E+04 -0.16675E-03 -0.20730E-03 2040 0.514E-02 0.417E-02 DAV: 3 -0.242898117102E+04 0.15925E-04 -0.10498E-04 2049 0.143E-02 0.348E-02 DAV: 4 -0.242898115535E+04 0.15666E-04 -0.78325E-05 1509 0.107E-02 0.240E-02 DAV: 5 -0.242898114359E+04 0.11754E-04 -0.73414E-05 1689 0.119E-02 0.199E-02 DAV: 6 -0.242898113641E+04 0.71861E-05 -0.49802E-05 1671 0.792E-03 215 F= -.24289811E+04 E0= -.24290661E+04 d E =-.985707E-03 curvature: -1.98 expect dE=-0.841E-02 dE for cont linesearch -0.451E-10 trial: gam= 1.03491 g(F)= 0.425E-02 g(S)= 0.000E+00 ort =-0.885E-06 (trialstep = 0.288E+00) search vector abs. value= 0.411E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898157315E+04 -0.42956E-03 -0.26243E-01 1704 0.619E-01 0.124E-01 DAV: 2 -0.242898208189E+04 -0.50874E-03 -0.59812E-03 1986 0.851E-02 0.684E-02 DAV: 3 -0.242898204731E+04 0.34586E-04 -0.25563E-04 2103 0.183E-02 0.521E-02 DAV: 4 -0.242898203156E+04 0.15750E-04 -0.24970E-04 2193 0.143E-02 0.423E-02 DAV: 5 -0.242898202432E+04 0.72416E-05 -0.24670E-04 2085 0.134E-02 0.296E-02 DAV: 6 -0.242898201461E+04 0.97085E-05 -0.76509E-05 1545 0.814E-03 216 F= -.24289820E+04 E0= -.24290667E+04 d E =-.878200E-03 trial-energy change: -0.000878 1 .order -0.000871 -0.001225 -0.000517 step: 0.4989(harm= 0.4989) dis= 0.00370 next Energy= -2428.982196 (dE=-0.106E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898195833E+04 0.65988E-04 -0.13975E-01 1704 0.452E-01 0.923E-02 DAV: 2 -0.242898223325E+04 -0.27492E-03 -0.32314E-03 1986 0.626E-02 0.500E-02 DAV: 3 -0.242898221580E+04 0.17450E-04 -0.15268E-04 2094 0.137E-02 0.377E-02 DAV: 4 -0.242898220753E+04 0.82697E-05 -0.13719E-04 1599 0.108E-02 0.315E-02 DAV: 5 -0.242898220345E+04 0.40824E-05 -0.14011E-04 1806 0.102E-02 0.221E-02 DAV: 6 -0.242898219779E+04 0.56552E-05 -0.45517E-05 1275 0.635E-03 217 F= -.24289822E+04 E0= -.24290665E+04 d E =-.106138E-02 curvature: -2.41 expect dE=-0.112E-01 dE for cont linesearch -0.212E-06 trial: gam= 1.05161 g(F)= 0.465E-02 g(S)= 0.000E+00 ort =-0.600E-04 (trialstep = 0.272E+00) search vector abs. value= 0.500E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898267304E+04 -0.46959E-03 -0.27915E-01 1704 0.641E-01 0.135E-01 DAV: 2 -0.242898319585E+04 -0.52281E-03 -0.62547E-03 1995 0.882E-02 0.729E-02 DAV: 3 -0.242898316190E+04 0.33952E-04 -0.33264E-04 2157 0.231E-02 0.619E-02 DAV: 4 -0.242898311881E+04 0.43092E-04 -0.24121E-04 2193 0.175E-02 0.415E-02 DAV: 5 -0.242898310828E+04 0.10524E-04 -0.27868E-04 2058 0.169E-02 0.376E-02 DAV: 6 -0.242898308865E+04 0.19632E-04 -0.12661E-04 1959 0.111E-02 0.107E-02 DAV: 7 -0.242898308674E+04 0.19103E-05 -0.15763E-05 1383 0.600E-03 218 F= -.24289831E+04 E0= -.24290667E+04 d E =-.888948E-03 trial-energy change: -0.000889 1 .order -0.000910 -0.001247 -0.000574 step: 0.5036(harm= 0.5036) dis= 0.00411 next Energy= -2428.983353 (dE=-0.116E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898299560E+04 0.93054E-04 -0.20322E-01 1704 0.547E-01 0.116E-01 DAV: 2 -0.242898336952E+04 -0.37392E-03 -0.45511E-03 1995 0.757E-02 0.617E-02 DAV: 3 -0.242898333728E+04 0.32233E-04 -0.21318E-04 2139 0.200E-02 0.509E-02 DAV: 4 -0.242898330659E+04 0.30689E-04 -0.16828E-04 2076 0.154E-02 0.360E-02 DAV: 5 -0.242898328935E+04 0.17242E-04 -0.19006E-04 2022 0.161E-02 0.313E-02 DAV: 6 -0.242898327446E+04 0.14889E-04 -0.98173E-05 1959 0.104E-02 0.989E-03 DAV: 7 -0.242898327028E+04 0.41786E-05 -0.11073E-05 1383 0.658E-03 219 F= -.24289833E+04 E0= -.24290661E+04 d E =-.107249E-02 curvature: -2.74 expect dE=-0.147E-01 dE for cont linesearch -0.631E-06 trial: gam= 1.08726 g(F)= 0.536E-02 g(S)= 0.000E+00 ort =-0.107E-03 (trialstep = 0.248E+00) search vector abs. value= 0.642E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898373351E+04 -0.45905E-03 -0.29806E-01 1704 0.661E-01 0.129E-01 DAV: 2 -0.242898430616E+04 -0.57265E-03 -0.66773E-03 1977 0.903E-02 0.753E-02 DAV: 3 -0.242898426599E+04 0.40163E-04 -0.26827E-04 2103 0.208E-02 0.571E-02 DAV: 4 -0.242898423272E+04 0.33270E-04 -0.13798E-04 2058 0.149E-02 0.361E-02 DAV: 5 -0.242898422375E+04 0.89753E-05 -0.12253E-04 1995 0.136E-02 0.193E-02 DAV: 6 -0.242898422150E+04 0.22465E-05 -0.56626E-05 1356 0.672E-03 220 F= -.24289842E+04 E0= -.24290674E+04 d E =-.951217E-03 trial-energy change: -0.000951 1 .order -0.000949 -0.001298 -0.000601 step: 0.4610(harm= 0.4610) dis= 0.00423 next Energy= -2428.984478 (dE=-0.121E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898413499E+04 0.88753E-04 -0.22142E-01 1704 0.569E-01 0.114E-01 DAV: 2 -0.242898456438E+04 -0.42938E-03 -0.50153E-03 1977 0.784E-02 0.651E-02 DAV: 3 -0.242898453728E+04 0.27095E-04 -0.20637E-04 2103 0.185E-02 0.499E-02 DAV: 4 -0.242898451142E+04 0.25865E-04 -0.10423E-04 1878 0.134E-02 0.320E-02 DAV: 5 -0.242898450662E+04 0.47966E-05 -0.12730E-04 2013 0.133E-02 0.254E-02 DAV: 6 -0.242898450048E+04 0.61390E-05 -0.70911E-05 1437 0.699E-03 221 F= -.24289845E+04 E0= -.24290681E+04 d E =-.123020E-02 curvature: -2.82 expect dE=-0.151E-01 dE for cont linesearch -0.271E-06 trial: gam= 0.89044 g(F)= 0.534E-02 g(S)= 0.000E+00 ort = 0.785E-04 (trialstep = 0.290E+00) search vector abs. value= 0.564E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898504200E+04 -0.53538E-03 -0.36004E-01 1704 0.727E-01 0.153E-01 DAV: 2 -0.242898570440E+04 -0.66240E-03 -0.81657E-03 2013 0.101E-01 0.794E-02 DAV: 3 -0.242898564261E+04 0.61783E-04 -0.37549E-04 2094 0.222E-02 0.574E-02 DAV: 4 -0.242898563692E+04 0.56966E-05 -0.53654E-04 2319 0.190E-02 0.618E-02 DAV: 5 -0.242898559189E+04 0.45024E-04 -0.30167E-04 2175 0.176E-02 0.217E-02 DAV: 6 -0.242898558716E+04 0.47319E-05 -0.73742E-05 1905 0.104E-02 222 F= -.24289856E+04 E0= -.24290700E+04 d E =-.108668E-02 trial-energy change: -0.001087 1 .order -0.001098 -0.001569 -0.000626 step: 0.4829(harm= 0.4829) dis= 0.00405 next Energy= -2428.985806 (dE=-0.131E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898553811E+04 0.53785E-04 -0.15849E-01 1704 0.482E-01 0.104E-01 DAV: 2 -0.242898582525E+04 -0.28714E-03 -0.36307E-03 2022 0.677E-02 0.531E-02 DAV: 3 -0.242898579296E+04 0.32291E-04 -0.17996E-04 2094 0.165E-02 0.393E-02 DAV: 4 -0.242898578388E+04 0.90793E-05 -0.22192E-04 2004 0.141E-02 0.406E-02 DAV: 5 -0.242898575555E+04 0.28333E-04 -0.12639E-04 1869 0.143E-02 0.154E-02 DAV: 6 -0.242898574822E+04 0.73284E-05 -0.44268E-05 1878 0.945E-03 223 F= -.24289857E+04 E0= -.24290710E+04 d E =-.124774E-02 curvature: -2.52 expect dE=-0.122E-01 dE for cont linesearch -0.689E-06 trial: gam= 0.95584 g(F)= 0.484E-02 g(S)= 0.000E+00 ort =-0.124E-03 (trialstep = 0.329E+00) search vector abs. value= 0.561E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898602270E+04 -0.26715E-03 -0.45936E-01 1704 0.820E-01 0.162E-01 DAV: 2 -0.242898688688E+04 -0.86418E-03 -0.10221E-02 1959 0.111E-01 0.875E-02 DAV: 3 -0.242898681571E+04 0.71165E-04 -0.33293E-04 2076 0.211E-02 0.591E-02 DAV: 4 -0.242898681658E+04 -0.86530E-06 -0.55406E-04 2301 0.195E-02 0.610E-02 DAV: 5 -0.242898678559E+04 0.30991E-04 -0.40247E-04 2265 0.166E-02 0.295E-02 DAV: 6 -0.242898677995E+04 0.56355E-05 -0.86570E-05 1626 0.893E-03 224 F= -.24289868E+04 E0= -.24290717E+04 d E =-.103174E-02 trial-energy change: -0.001032 1 .order -0.001018 -0.001554 -0.000482 step: 0.4766(harm= 0.4766) dis= 0.00400 next Energy= -2428.986874 (dE=-0.113E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898673035E+04 0.55240E-04 -0.92820E-02 1704 0.369E-01 0.759E-02 DAV: 2 -0.242898690956E+04 -0.17921E-03 -0.21152E-03 1959 0.508E-02 0.397E-02 DAV: 3 -0.242898689610E+04 0.13451E-04 -0.83894E-05 1878 0.106E-02 0.278E-02 DAV: 4 -0.242898689455E+04 0.15549E-05 -0.11072E-04 1482 0.928E-03 0.272E-02 DAV: 5 -0.242898688795E+04 0.65968E-05 -0.79171E-05 1446 0.881E-03 225 F= -.24289869E+04 E0= -.24290716E+04 d E =-.113973E-02 curvature: -2.83 expect dE=-0.146E-01 dE for cont linesearch -0.294E-07 trial: gam= 0.95478 g(F)= 0.515E-02 g(S)= 0.000E+00 ort = 0.241E-04 (trialstep = 0.357E+00) search vector abs. value= 0.563E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898719620E+04 -0.30165E-03 -0.53782E-01 1704 0.889E-01 0.187E-01 DAV: 2 -0.242898819326E+04 -0.99706E-03 -0.12164E-02 1995 0.122E-01 0.105E-01 DAV: 3 -0.242898813625E+04 0.57008E-04 -0.12303E-03 2283 0.314E-02 0.997E-02 DAV: 4 -0.242898804286E+04 0.93395E-04 -0.95437E-04 2337 0.224E-02 0.606E-02 DAV: 5 -0.242898802458E+04 0.18277E-04 -0.32898E-04 2112 0.232E-02 0.454E-02 DAV: 6 -0.242898799052E+04 0.34065E-04 -0.14412E-04 2076 0.156E-02 0.136E-02 DAV: 7 -0.242898798750E+04 0.30209E-05 -0.36030E-05 1842 0.783E-03 226 F= -.24289880E+04 E0= -.24290718E+04 d E =-.109954E-02 trial-energy change: -0.001100 1 .order -0.001139 -0.001844 -0.000433 step: 0.4664(harm= 0.4664) dis= 0.00391 next Energy= -2428.988093 (dE=-0.121E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898796160E+04 0.28919E-04 -0.50767E-02 1704 0.273E-01 0.592E-02 DAV: 2 -0.242898805249E+04 -0.90896E-04 -0.11816E-03 2022 0.387E-02 0.326E-02 DAV: 3 -0.242898804250E+04 0.99977E-05 -0.11532E-04 1788 0.112E-02 0.305E-02 DAV: 4 -0.242898803105E+04 0.11449E-04 -0.89341E-05 1455 0.805E-03 0.189E-02 DAV: 5 -0.242898802204E+04 0.90083E-05 -0.29824E-05 1482 0.101E-02 227 F= -.24289880E+04 E0= -.24290715E+04 d E =-.113409E-02 curvature: -2.54 expect dE=-0.117E-01 dE for cont linesearch -0.766E-06 trial: gam= 0.87076 g(F)= 0.462E-02 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.379E+00) search vector abs. value= 0.476E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898820372E+04 -0.17267E-03 -0.51335E-01 1704 0.868E-01 0.175E-01 DAV: 2 -0.242898916796E+04 -0.96424E-03 -0.11494E-02 1986 0.118E-01 0.956E-02 DAV: 3 -0.242898911060E+04 0.57356E-04 -0.61851E-04 2202 0.251E-02 0.811E-02 DAV: 4 -0.242898907956E+04 0.31039E-04 -0.76516E-04 2319 0.209E-02 0.674E-02 DAV: 5 -0.242898903538E+04 0.44185E-04 -0.31423E-04 2076 0.187E-02 0.169E-02 DAV: 6 -0.242898903819E+04 -0.28098E-05 -0.72470E-05 1788 0.921E-03 228 F= -.24289890E+04 E0= -.24290729E+04 d E =-.101615E-02 trial-energy change: -0.001016 1 .order -0.001029 -0.001794 -0.000265 step: 0.4443(harm= 0.4443) dis= 0.00333 next Energy= -2428.989074 (dE=-0.105E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898903381E+04 0.15614E-05 -0.15460E-02 1716 0.151E-01 0.342E-02 DAV: 2 -0.242898906463E+04 -0.30816E-04 -0.37811E-04 1995 0.216E-02 0.180E-02 DAV: 3 -0.242898906342E+04 0.12061E-05 -0.36983E-05 1275 0.569E-03 229 F= -.24289891E+04 E0= -.24290730E+04 d E =-.104138E-02 curvature: -2.23 expect dE=-0.941E-02 dE for cont linesearch -0.143E-05 trial: gam= 0.82715 g(F)= 0.422E-02 g(S)= 0.000E+00 ort = 0.175E-03 (trialstep = 0.392E+00) search vector abs. value= 0.370E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242898938754E+04 -0.32291E-03 -0.43391E-01 1704 0.797E-01 0.175E-01 DAV: 2 -0.242899019377E+04 -0.80622E-03 -0.99675E-03 2022 0.112E-01 0.100E-01 DAV: 3 -0.242899012963E+04 0.64135E-04 -0.83260E-04 2193 0.304E-02 0.857E-02 DAV: 4 -0.242899004833E+04 0.81297E-04 -0.53811E-04 2184 0.211E-02 0.513E-02 DAV: 5 -0.242899004261E+04 0.57189E-05 -0.41080E-04 2085 0.214E-02 0.484E-02 DAV: 6 -0.242899001044E+04 0.32175E-04 -0.18075E-04 2121 0.138E-02 0.132E-02 DAV: 7 -0.242899000891E+04 0.15328E-05 -0.23248E-05 1500 0.698E-03 230 F= -.24289900E+04 E0= -.24290747E+04 d E =-.945482E-03 trial-energy change: -0.000945 1 .order -0.000977 -0.001709 -0.000244 step: 0.4571(harm= 0.4571) dis= 0.00295 next Energy= -2428.990060 (dE=-0.997E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899000345E+04 0.69901E-05 -0.12113E-02 1716 0.133E-01 0.307E-02 DAV: 2 -0.242899002401E+04 -0.20562E-04 -0.29701E-04 2058 0.200E-02 0.167E-02 DAV: 3 -0.242899001929E+04 0.47256E-05 -0.18124E-05 1374 0.676E-03 231 F= -.24289900E+04 E0= -.24290750E+04 d E =-.955861E-03 curvature: -1.94 expect dE=-0.701E-02 dE for cont linesearch -0.750E-06 trial: gam= 0.83139 g(F)= 0.361E-02 g(S)= 0.000E+00 ort = 0.120E-03 (trialstep = 0.405E+00) search vector abs. value= 0.294E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899027289E+04 -0.24888E-03 -0.37600E-01 1704 0.743E-01 0.160E-01 DAV: 2 -0.242899099430E+04 -0.72141E-03 -0.88041E-03 1995 0.103E-01 0.975E-02 DAV: 3 -0.242899097671E+04 0.17598E-04 -0.13290E-03 2364 0.285E-02 0.100E-01 DAV: 4 -0.242899086973E+04 0.10698E-03 -0.71493E-04 2364 0.205E-02 0.472E-02 DAV: 5 -0.242899086410E+04 0.56264E-05 -0.18988E-04 2022 0.174E-02 0.237E-02 DAV: 6 -0.242899085729E+04 0.68112E-05 -0.59413E-05 1734 0.951E-03 232 F= -.24289909E+04 E0= -.24290753E+04 d E =-.838005E-03 trial-energy change: -0.000838 1 .order -0.000834 -0.001502 -0.000165 step: 0.4550(harm= 0.4550) dis= 0.00265 next Energy= -2428.990863 (dE=-0.844E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899085740E+04 0.67058E-05 -0.58327E-03 1716 0.928E-02 0.233E-02 DAV: 2 -0.242899086892E+04 -0.11520E-04 -0.15515E-04 2049 0.142E-02 0.130E-02 DAV: 3 -0.242899086820E+04 0.71229E-06 -0.24222E-05 1122 0.483E-03 233 F= -.24289909E+04 E0= -.24290752E+04 d E =-.848919E-03 curvature: -1.80 expect dE=-0.625E-02 dE for cont linesearch -0.110E-05 trial: gam= 0.89608 g(F)= 0.347E-02 g(S)= 0.000E+00 ort = 0.134E-03 (trialstep = 0.415E+00) search vector abs. value= 0.273E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899113133E+04 -0.26242E-03 -0.36647E-01 1704 0.733E-01 0.162E-01 DAV: 2 -0.242899182052E+04 -0.68918E-03 -0.83393E-03 2004 0.103E-01 0.932E-02 DAV: 3 -0.242899177745E+04 0.43067E-04 -0.66389E-04 2184 0.310E-02 0.842E-02 DAV: 4 -0.242899168558E+04 0.91866E-04 -0.41794E-04 2184 0.220E-02 0.473E-02 DAV: 5 -0.242899168511E+04 0.47289E-06 -0.40056E-04 2094 0.194E-02 0.487E-02 DAV: 6 -0.242899165152E+04 0.33592E-04 -0.17624E-04 2049 0.133E-02 0.113E-02 DAV: 7 -0.242899165062E+04 0.89823E-06 -0.23912E-05 1563 0.717E-03 234 F= -.24289917E+04 E0= -.24290752E+04 d E =-.782416E-03 trial-energy change: -0.000782 1 .order -0.000825 -0.001488 -0.000162 step: 0.4803(harm= 0.4657) dis= 0.00268 next Energy= -2428.991663 (dE=-0.795E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899163647E+04 0.15054E-04 -0.91205E-03 1734 0.116E-01 0.267E-02 DAV: 2 -0.242899165203E+04 -0.15564E-04 -0.22483E-04 2058 0.175E-02 0.157E-02 DAV: 3 -0.242899164923E+04 0.27962E-05 -0.22644E-05 1311 0.627E-03 235 F= -.24289916E+04 E0= -.24290749E+04 d E =-.781028E-03 curvature: -1.63 expect dE=-0.590E-02 dE for cont linesearch -0.186E-06 trial: gam= 1.02363 g(F)= 0.362E-02 g(S)= 0.000E+00 ort =-0.559E-04 (trialstep = 0.364E+00) search vector abs. value= 0.321E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899193119E+04 -0.27916E-03 -0.33272E-01 1704 0.699E-01 0.146E-01 DAV: 2 -0.242899255731E+04 -0.62612E-03 -0.75609E-03 1986 0.963E-02 0.847E-02 DAV: 3 -0.242899251009E+04 0.47220E-04 -0.52642E-04 2193 0.239E-02 0.690E-02 DAV: 4 -0.242899246216E+04 0.47927E-04 -0.36496E-04 2211 0.168E-02 0.437E-02 DAV: 5 -0.242899246317E+04 -0.10097E-05 -0.26664E-04 2103 0.159E-02 0.387E-02 DAV: 6 -0.242899244470E+04 0.18473E-04 -0.11137E-04 1707 0.102E-02 0.100E-02 DAV: 7 -0.242899244568E+04 -0.98156E-06 -0.13046E-05 1140 0.436E-03 236 F= -.24289924E+04 E0= -.24290760E+04 d E =-.796445E-03 trial-energy change: -0.000796 1 .order -0.000802 -0.001297 -0.000306 step: 0.4762(harm= 0.4762) dis= 0.00293 next Energy= -2428.992498 (dE=-0.849E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899243963E+04 0.50684E-05 -0.31801E-02 1704 0.216E-01 0.458E-02 DAV: 2 -0.242899250208E+04 -0.62448E-04 -0.74303E-04 1995 0.303E-02 0.254E-02 DAV: 3 -0.242899249687E+04 0.52022E-05 -0.35174E-05 1437 0.769E-03 237 F= -.24289925E+04 E0= -.24290761E+04 d E =-.847640E-03 curvature: -2.15 expect dE=-0.889E-02 dE for cont linesearch -0.249E-05 trial: gam= 0.95652 g(F)= 0.414E-02 g(S)= 0.000E+00 ort = 0.193E-03 (trialstep = 0.366E+00) search vector abs. value= 0.339E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899287855E+04 -0.37648E-03 -0.37109E-01 1704 0.736E-01 0.161E-01 DAV: 2 -0.242899354453E+04 -0.66597E-03 -0.83931E-03 2013 0.102E-01 0.880E-02 DAV: 3 -0.242899349563E+04 0.48897E-04 -0.68153E-04 2229 0.264E-02 0.795E-02 DAV: 4 -0.242899344618E+04 0.49456E-04 -0.65697E-04 2283 0.206E-02 0.564E-02 DAV: 5 -0.242899341591E+04 0.30268E-04 -0.24950E-04 2049 0.185E-02 0.238E-02 DAV: 6 -0.242899340941E+04 0.64948E-05 -0.95697E-05 1977 0.113E-02 238 F= -.24289934E+04 E0= -.24290777E+04 d E =-.912540E-03 trial-energy change: -0.000913 1 .order -0.000940 -0.001584 -0.000296 step: 0.4501(harm= 0.4501) dis= 0.00287 next Energy= -2428.993471 (dE=-0.974E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899340887E+04 0.70355E-05 -0.19660E-02 1716 0.170E-01 0.402E-02 DAV: 2 -0.242899344465E+04 -0.35779E-04 -0.48869E-04 2031 0.249E-02 0.214E-02 DAV: 3 -0.242899344091E+04 0.37445E-05 -0.65374E-05 1500 0.791E-03 239 F= -.24289934E+04 E0= -.24290779E+04 d E =-.944033E-03 curvature: -1.76 expect dE=-0.592E-02 dE for cont linesearch -0.171E-05 trial: gam= 0.79473 g(F)= 0.336E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.383E+00) search vector abs. value= 0.251E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899376741E+04 -0.32276E-03 -0.29724E-01 1704 0.661E-01 0.144E-01 DAV: 2 -0.242899432449E+04 -0.55708E-03 -0.68210E-03 2013 0.912E-02 0.750E-02 DAV: 3 -0.242899426593E+04 0.58554E-04 -0.25833E-04 2094 0.190E-02 0.517E-02 DAV: 4 -0.242899426902E+04 -0.30874E-05 -0.45623E-04 2265 0.169E-02 0.564E-02 DAV: 5 -0.242899423824E+04 0.30775E-04 -0.29322E-04 2220 0.146E-02 0.227E-02 DAV: 6 -0.242899423617E+04 0.20696E-05 -0.57428E-05 1608 0.791E-03 240 F= -.24289942E+04 E0= -.24290784E+04 d E =-.795268E-03 trial-energy change: -0.000795 1 .order -0.000799 -0.001341 -0.000256 step: 0.4734(harm= 0.4734) dis= 0.00266 next Energy= -2428.994270 (dE=-0.829E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899423790E+04 0.34709E-06 -0.16668E-02 1716 0.157E-01 0.369E-02 DAV: 2 -0.242899427189E+04 -0.33991E-04 -0.41723E-04 2022 0.226E-02 0.188E-02 DAV: 3 -0.242899427011E+04 0.17823E-05 -0.45306E-05 1302 0.657E-03 241 F= -.24289943E+04 E0= -.24290785E+04 d E =-.829199E-03 curvature: -1.69 expect dE=-0.543E-02 dE for cont linesearch -0.175E-05 trial: gam= 0.89973 g(F)= 0.321E-02 g(S)= 0.000E+00 ort = 0.161E-03 (trialstep = 0.401E+00) search vector abs. value= 0.238E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899456452E+04 -0.29263E-03 -0.30136E-01 1704 0.665E-01 0.144E-01 DAV: 2 -0.242899513069E+04 -0.56617E-03 -0.69013E-03 2013 0.924E-02 0.788E-02 DAV: 3 -0.242899508184E+04 0.48853E-04 -0.27826E-04 2103 0.224E-02 0.599E-02 DAV: 4 -0.242899504408E+04 0.37758E-04 -0.16639E-04 2103 0.174E-02 0.392E-02 DAV: 5 -0.242899502657E+04 0.17513E-04 -0.14540E-04 2013 0.159E-02 0.218E-02 DAV: 6 -0.242899502391E+04 0.26525E-05 -0.84606E-05 1689 0.844E-03 242 F= -.24289950E+04 E0= -.24290788E+04 d E =-.753809E-03 trial-energy change: -0.000754 1 .order -0.000768 -0.001344 -0.000192 step: 0.4679(harm= 0.4679) dis= 0.00270 next Energy= -2428.995054 (dE=-0.784E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899502395E+04 0.26203E-05 -0.84495E-03 1716 0.111E-01 0.271E-02 DAV: 2 -0.242899504017E+04 -0.16222E-04 -0.21419E-04 2022 0.165E-02 0.139E-02 DAV: 3 -0.242899503840E+04 0.17692E-05 -0.17737E-05 1212 0.502E-03 243 F= -.24289950E+04 E0= -.24290787E+04 d E =-.768293E-03 curvature: -1.66 expect dE=-0.501E-02 dE for cont linesearch -0.852E-06 trial: gam= 0.89638 g(F)= 0.302E-02 g(S)= 0.000E+00 ort = 0.110E-03 (trialstep = 0.414E+00) search vector abs. value= 0.223E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899528583E+04 -0.24566E-03 -0.31198E-01 1704 0.677E-01 0.144E-01 DAV: 2 -0.242899587978E+04 -0.59395E-03 -0.71726E-03 1995 0.937E-02 0.755E-02 DAV: 3 -0.242899582985E+04 0.49923E-04 -0.30134E-04 2139 0.209E-02 0.598E-02 DAV: 4 -0.242899581710E+04 0.12758E-04 -0.40980E-04 2247 0.177E-02 0.555E-02 DAV: 5 -0.242899578423E+04 0.32865E-04 -0.25944E-04 2103 0.163E-02 0.189E-02 DAV: 6 -0.242899578404E+04 0.19313E-06 -0.61018E-05 1680 0.814E-03 244 F= -.24289958E+04 E0= -.24290797E+04 d E =-.745640E-03 trial-energy change: -0.000746 1 .order -0.000744 -0.001291 -0.000197 step: 0.4889(harm= 0.4889) dis= 0.00274 next Energy= -2428.995800 (dE=-0.761E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899578319E+04 0.10394E-05 -0.10154E-02 1716 0.122E-01 0.294E-02 DAV: 2 -0.242899580316E+04 -0.19963E-04 -0.25657E-04 2049 0.181E-02 0.139E-02 DAV: 3 -0.242899580040E+04 0.27561E-05 -0.10367E-05 1221 0.478E-03 245 F= -.24289958E+04 E0= -.24290799E+04 d E =-.762000E-03 curvature: -1.75 expect dE=-0.591E-02 dE for cont linesearch -0.832E-06 trial: gam= 1.05400 g(F)= 0.337E-02 g(S)= 0.000E+00 ort = 0.103E-03 (trialstep = 0.338E+00) search vector abs. value= 0.284E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899614158E+04 -0.33843E-03 -0.27218E-01 1704 0.630E-01 0.130E-01 DAV: 2 -0.242899665530E+04 -0.51371E-03 -0.61440E-03 2013 0.869E-02 0.725E-02 DAV: 3 -0.242899661472E+04 0.40573E-04 -0.30539E-04 2112 0.203E-02 0.569E-02 DAV: 4 -0.242899658228E+04 0.32441E-04 -0.21240E-04 2094 0.149E-02 0.373E-02 DAV: 5 -0.242899657190E+04 0.10386E-04 -0.17765E-04 2022 0.146E-02 0.261E-02 DAV: 6 -0.242899656527E+04 0.66234E-05 -0.71638E-05 1554 0.811E-03 246 F= -.24289966E+04 E0= -.24290810E+04 d E =-.764875E-03 trial-energy change: -0.000765 1 .order -0.000771 -0.001174 -0.000367 step: 0.4910(harm= 0.4910) dis= 0.00308 next Energy= -2428.996654 (dE=-0.854E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899655983E+04 0.12067E-04 -0.56381E-02 1704 0.287E-01 0.607E-02 DAV: 2 -0.242899667167E+04 -0.11184E-03 -0.13329E-03 2013 0.404E-02 0.334E-02 DAV: 3 -0.242899666576E+04 0.59087E-05 -0.11359E-04 1761 0.105E-02 0.305E-02 DAV: 4 -0.242899665652E+04 0.92416E-05 -0.79321E-05 1320 0.739E-03 247 F= -.24289967E+04 E0= -.24290812E+04 d E =-.856123E-03 curvature: -2.00 expect dE=-0.706E-02 dE for cont linesearch -0.438E-05 trial: gam= 0.96651 g(F)= 0.352E-02 g(S)= 0.000E+00 ort = 0.249E-03 (trialstep = 0.343E+00) search vector abs. value= 0.305E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899701925E+04 -0.35348E-03 -0.29701E-01 1704 0.660E-01 0.138E-01 DAV: 2 -0.242899757776E+04 -0.55851E-03 -0.67278E-03 2004 0.906E-02 0.731E-02 DAV: 3 -0.242899753454E+04 0.43219E-04 -0.34817E-04 2202 0.201E-02 0.586E-02 DAV: 4 -0.242899751724E+04 0.17303E-04 -0.35379E-04 2202 0.168E-02 0.504E-02 DAV: 5 -0.242899749753E+04 0.19713E-04 -0.25783E-04 2085 0.153E-02 0.244E-02 DAV: 6 -0.242899749155E+04 0.59806E-05 -0.74093E-05 1644 0.875E-03 248 F= -.24289975E+04 E0= -.24290818E+04 d E =-.835025E-03 trial-energy change: -0.000835 1 .order -0.000846 -0.001289 -0.000404 step: 0.4989(harm= 0.4989) dis= 0.00325 next Energy= -2428.997595 (dE=-0.938E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899748302E+04 0.14512E-04 -0.62283E-02 1704 0.303E-01 0.653E-02 DAV: 2 -0.242899760537E+04 -0.12235E-03 -0.14699E-03 2004 0.425E-02 0.326E-02 DAV: 3 -0.242899759390E+04 0.11470E-04 -0.58275E-05 1725 0.940E-03 0.226E-02 DAV: 4 -0.242899758938E+04 0.45126E-05 -0.43268E-05 1356 0.785E-03 249 F= -.24289976E+04 E0= -.24290817E+04 d E =-.932860E-03 curvature: -2.02 expect dE=-0.750E-02 dE for cont linesearch -0.305E-05 trial: gam= 1.03073 g(F)= 0.371E-02 g(S)= 0.000E+00 ort = 0.215E-03 (trialstep = 0.312E+00) search vector abs. value= 0.366E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899794454E+04 -0.35065E-03 -0.28599E-01 1704 0.647E-01 0.131E-01 DAV: 2 -0.242899848258E+04 -0.53804E-03 -0.63528E-03 1986 0.879E-02 0.711E-02 DAV: 3 -0.242899844582E+04 0.36760E-04 -0.27618E-04 2121 0.194E-02 0.548E-02 DAV: 4 -0.242899841975E+04 0.26067E-04 -0.21559E-04 2094 0.144E-02 0.387E-02 DAV: 5 -0.242899840919E+04 0.10564E-04 -0.17768E-04 2022 0.143E-02 0.262E-02 DAV: 6 -0.242899840276E+04 0.64292E-05 -0.68170E-05 1527 0.791E-03 250 F= -.24289984E+04 E0= -.24290823E+04 d E =-.813378E-03 trial-energy change: -0.000813 1 .order -0.000838 -0.001225 -0.000451 step: 0.4936(harm= 0.4936) dis= 0.00349 next Energy= -2428.998559 (dE=-0.969E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899837610E+04 0.33094E-04 -0.97599E-02 1704 0.378E-01 0.783E-02 DAV: 2 -0.242899856845E+04 -0.19236E-03 -0.22499E-03 1986 0.526E-02 0.424E-02 DAV: 3 -0.242899855652E+04 0.11938E-04 -0.91418E-05 1995 0.126E-02 0.328E-02 DAV: 4 -0.242899854487E+04 0.11647E-04 -0.47827E-05 1428 0.933E-03 0.217E-02 DAV: 5 -0.242899854285E+04 0.20190E-05 -0.69264E-05 1707 0.942E-03 251 F= -.24289985E+04 E0= -.24290823E+04 d E =-.953467E-03 curvature: -2.30 expect dE=-0.998E-02 dE for cont linesearch -0.462E-06 trial: gam= 1.11837 g(F)= 0.434E-02 g(S)= 0.000E+00 ort = 0.858E-04 (trialstep = 0.253E+00) search vector abs. value= 0.503E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899894691E+04 -0.40204E-03 -0.26326E-01 1704 0.621E-01 0.123E-01 DAV: 2 -0.242899945671E+04 -0.50980E-03 -0.59496E-03 1968 0.849E-02 0.692E-02 DAV: 3 -0.242899943960E+04 0.17110E-04 -0.45159E-04 2292 0.209E-02 0.659E-02 DAV: 4 -0.242899940113E+04 0.38473E-04 -0.36364E-04 2211 0.151E-02 0.409E-02 DAV: 5 -0.242899938941E+04 0.11717E-04 -0.14591E-04 1995 0.142E-02 0.142E-02 DAV: 6 -0.242899938870E+04 0.71331E-06 -0.45562E-05 1473 0.708E-03 252 F= -.24289994E+04 E0= -.24290833E+04 d E =-.845850E-03 trial-energy change: -0.000846 1 .order -0.000838 -0.001124 -0.000553 step: 0.4985(harm= 0.4985) dis= 0.00403 next Energy= -2428.999648 (dE=-0.111E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242899926782E+04 0.12159E-03 -0.24706E-01 1704 0.602E-01 0.121E-01 DAV: 2 -0.242899975278E+04 -0.48496E-03 -0.56663E-03 1977 0.828E-02 0.687E-02 DAV: 3 -0.242899973986E+04 0.12919E-04 -0.53797E-04 2364 0.215E-02 0.692E-02 DAV: 4 -0.242899969278E+04 0.47084E-04 -0.37164E-04 2238 0.152E-02 0.378E-02 DAV: 5 -0.242899967909E+04 0.13686E-04 -0.11390E-04 1986 0.150E-02 0.116E-02 DAV: 6 -0.242899967852E+04 0.56945E-06 -0.43726E-05 1662 0.760E-03 253 F= -.24289997E+04 E0= -.24290839E+04 d E =-.113567E-02 curvature: -2.83 expect dE=-0.145E-01 dE for cont linesearch -0.766E-06 trial: gam= 1.08917 g(F)= 0.512E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.234E+00) search vector abs. value= 0.650E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900012301E+04 -0.44392E-03 -0.30311E-01 1704 0.665E-01 0.130E-01 DAV: 2 -0.242900070242E+04 -0.57941E-03 -0.67834E-03 1977 0.907E-02 0.696E-02 DAV: 3 -0.242900066083E+04 0.41598E-04 -0.25379E-04 2103 0.189E-02 0.504E-02 DAV: 4 -0.242900064661E+04 0.14216E-04 -0.23529E-04 2121 0.148E-02 0.418E-02 DAV: 5 -0.242900063600E+04 0.10610E-04 -0.23616E-04 2085 0.142E-02 0.286E-02 DAV: 6 -0.242900062783E+04 0.81729E-05 -0.81969E-05 1545 0.820E-03 254 F= -.24290006E+04 E0= -.24290850E+04 d E =-.949303E-03 trial-energy change: -0.000949 1 .order -0.000943 -0.001227 -0.000658 step: 0.5046(harm= 0.5046) dis= 0.00457 next Energy= -2429.001002 (dE=-0.132E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900033807E+04 0.29793E-03 -0.40620E-01 1704 0.770E-01 0.151E-01 DAV: 2 -0.242900111560E+04 -0.77753E-03 -0.91165E-03 1977 0.105E-01 0.803E-02 DAV: 3 -0.242900106039E+04 0.55205E-04 -0.36430E-04 2103 0.219E-02 0.575E-02 DAV: 4 -0.242900104320E+04 0.17190E-04 -0.33993E-04 2202 0.173E-02 0.492E-02 DAV: 5 -0.242900103048E+04 0.12725E-04 -0.34215E-04 2157 0.163E-02 0.352E-02 DAV: 6 -0.242900101769E+04 0.12793E-04 -0.11822E-04 1662 0.959E-03 0.109E-02 DAV: 7 -0.242900101803E+04 -0.34206E-06 -0.12835E-05 1140 0.447E-03 255 F= -.24290010E+04 E0= -.24290855E+04 d E =-.133951E-02 curvature: -3.13 expect dE=-0.173E-01 dE for cont linesearch -0.489E-08 trial: gam= 1.10478 g(F)= 0.553E-02 g(S)= 0.000E+00 ort =-0.101E-04 (trialstep = 0.221E+00) search vector abs. value= 0.849E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900142693E+04 -0.40924E-03 -0.34293E-01 1704 0.707E-01 0.135E-01 DAV: 2 -0.242900208050E+04 -0.65357E-03 -0.76347E-03 1959 0.956E-02 0.787E-02 DAV: 3 -0.242900205333E+04 0.27171E-04 -0.66855E-04 2310 0.222E-02 0.750E-02 DAV: 4 -0.242900200849E+04 0.44836E-04 -0.53611E-04 2292 0.161E-02 0.467E-02 DAV: 5 -0.242900199590E+04 0.12586E-04 -0.15830E-04 2022 0.156E-02 0.232E-02 DAV: 6 -0.242900198936E+04 0.65441E-05 -0.61861E-05 1680 0.899E-03 256 F= -.24290020E+04 E0= -.24290863E+04 d E =-.971331E-03 trial-energy change: -0.000971 1 .order -0.000969 -0.001217 -0.000722 step: 0.5421(harm= 0.5421) dis= 0.00577 next Energy= -2429.002513 (dE=-0.150E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900132544E+04 0.67047E-03 -0.72774E-01 1704 0.103E+00 0.198E-01 DAV: 2 -0.242900270709E+04 -0.13816E-02 -0.16235E-02 1968 0.139E-01 0.114E-01 DAV: 3 -0.242900264263E+04 0.64457E-04 -0.14055E-03 2292 0.328E-02 0.107E-01 DAV: 4 -0.242900255321E+04 0.89419E-04 -0.11640E-03 2328 0.235E-02 0.691E-02 DAV: 5 -0.242900252329E+04 0.29924E-04 -0.37723E-04 2103 0.237E-02 0.371E-02 DAV: 6 -0.242900250368E+04 0.19610E-04 -0.16124E-04 2076 0.145E-02 0.146E-02 DAV: 7 -0.242900250113E+04 0.25452E-05 -0.25144E-05 1437 0.691E-03 257 F= -.24290025E+04 E0= -.24290864E+04 d E =-.148310E-02 curvature: -4.17 expect dE=-0.292E-01 dE for cont linesearch -0.214E-06 trial: gam= 1.22933 g(F)= 0.700E-02 g(S)= 0.000E+00 ort =-0.660E-04 (trialstep = 0.179E+00) search vector abs. value= 0.135E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900294890E+04 -0.44522E-03 -0.34744E-01 1704 0.712E-01 0.131E-01 DAV: 2 -0.242900362076E+04 -0.67186E-03 -0.77001E-03 1959 0.961E-02 0.816E-02 DAV: 3 -0.242900358907E+04 0.31692E-04 -0.61008E-04 2247 0.218E-02 0.710E-02 DAV: 4 -0.242900354482E+04 0.44246E-04 -0.43347E-04 2202 0.155E-02 0.450E-02 DAV: 5 -0.242900354895E+04 -0.41305E-05 -0.22928E-04 2058 0.159E-02 0.393E-02 DAV: 6 -0.242900352754E+04 0.21413E-04 -0.87550E-05 1707 0.107E-02 0.863E-03 DAV: 7 -0.242900352852E+04 -0.98147E-06 -0.14906E-05 1140 0.449E-03 258 F= -.24290035E+04 E0= -.24290872E+04 d E =-.102739E-02 trial-energy change: -0.001027 1 .order -0.001029 -0.001238 -0.000821 step: 0.5310(harm= 0.5310) dis= 0.00743 next Energy= -2429.004338 (dE=-0.184E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900208179E+04 0.14458E-02 -0.13426E+00 1704 0.140E+00 0.255E-01 DAV: 2 -0.242900465029E+04 -0.25685E-02 -0.29530E-02 1959 0.188E-01 0.159E-01 DAV: 3 -0.242900452820E+04 0.12209E-03 -0.23398E-03 2256 0.419E-02 0.139E-01 DAV: 4 -0.242900436433E+04 0.16386E-03 -0.17712E-03 2283 0.302E-02 0.896E-02 DAV: 5 -0.242900437593E+04 -0.11596E-04 -0.84684E-04 2166 0.309E-02 0.754E-02 DAV: 6 -0.242900429744E+04 0.78488E-04 -0.32662E-04 2076 0.205E-02 0.168E-02 DAV: 7 -0.242900430132E+04 -0.38747E-05 -0.52430E-05 1869 0.808E-03 259 F= -.24290043E+04 E0= -.24290879E+04 d E =-.180018E-02 curvature: -5.19 expect dE=-0.452E-01 dE for cont linesearch -0.195E-05 trial: gam= 1.25486 g(F)= 0.872E-02 g(S)= 0.000E+00 ort =-0.226E-03 (trialstep = 0.153E+00) search vector abs. value= 0.221E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900470003E+04 -0.40259E-03 -0.41426E-01 1704 0.777E-01 0.141E-01 DAV: 2 -0.242900549035E+04 -0.79032E-03 -0.89814E-03 1941 0.104E-01 0.782E-02 DAV: 3 -0.242900543819E+04 0.52158E-04 -0.16715E-04 2076 0.182E-02 0.528E-02 DAV: 4 -0.242900544694E+04 -0.87466E-05 -0.25574E-04 2256 0.186E-02 0.570E-02 DAV: 5 -0.242900541085E+04 0.36093E-04 -0.29304E-04 2220 0.167E-02 0.248E-02 DAV: 6 -0.242900540848E+04 0.23638E-05 -0.71581E-05 1608 0.772E-03 260 F= -.24290054E+04 E0= -.24290892E+04 d E =-.110717E-02 trial-energy change: -0.001107 1 .order -0.001106 -0.001286 -0.000925 step: 0.5434(harm= 0.5434) dis= 0.00996 next Energy= -2429.006592 (dE=-0.229E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900208939E+04 0.33215E-02 -0.27165E+00 1704 0.199E+00 0.359E-01 DAV: 2 -0.242900719574E+04 -0.51063E-02 -0.58418E-02 1932 0.264E-01 0.200E-01 DAV: 3 -0.242900684046E+04 0.35528E-03 -0.11125E-03 2076 0.466E-02 0.134E-01 DAV: 4 -0.242900688175E+04 -0.41290E-04 -0.15286E-03 2364 0.474E-02 0.143E-01 DAV: 5 -0.242900665259E+04 0.22916E-03 -0.18798E-03 2265 0.429E-02 0.651E-02 DAV: 6 -0.242900663336E+04 0.19231E-04 -0.48370E-04 2067 0.202E-02 0.306E-02 DAV: 7 -0.242900662489E+04 0.84635E-05 -0.57382E-05 1806 0.958E-03 261 F= -.24290066E+04 E0= -.24290912E+04 d E =-.232358E-02 curvature: -7.12 expect dE=-0.796E-01 dE for cont linesearch -0.338E-06 trial: gam= 1.18224 g(F)= 0.112E-01 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.159E+00) search vector abs. value= 0.320E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900697634E+04 -0.34299E-03 -0.67147E-01 1704 0.989E-01 0.179E-01 DAV: 2 -0.242900827202E+04 -0.12957E-02 -0.14657E-02 1905 0.132E-01 0.997E-02 DAV: 3 -0.242900819835E+04 0.73668E-04 -0.43496E-04 2148 0.237E-02 0.743E-02 DAV: 4 -0.242900820496E+04 -0.66067E-05 -0.76523E-04 2391 0.223E-02 0.822E-02 DAV: 5 -0.242900813880E+04 0.66160E-04 -0.51750E-04 2220 0.210E-02 0.195E-02 DAV: 6 -0.242900814374E+04 -0.49403E-05 -0.80799E-05 1896 0.954E-03 262 F= -.24290081E+04 E0= -.24290930E+04 d E =-.151885E-02 trial-energy change: -0.001519 1 .order -0.001514 -0.001799 -0.001229 step: 0.5021(harm= 0.5021) dis= 0.01114 next Energy= -2429.009462 (dE=-0.284E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900420839E+04 0.39304E-02 -0.31128E+00 1704 0.213E+00 0.384E-01 DAV: 2 -0.242901011736E+04 -0.59090E-02 -0.67314E-02 1914 0.284E-01 0.218E-01 DAV: 3 -0.242900980396E+04 0.31340E-03 -0.27213E-03 2211 0.540E-02 0.173E-01 DAV: 4 -0.242900970415E+04 0.99808E-04 -0.33309E-03 2454 0.464E-02 0.162E-01 DAV: 5 -0.242900947184E+04 0.23232E-03 -0.21108E-03 2148 0.445E-02 0.432E-02 DAV: 6 -0.242900948433E+04 -0.12497E-04 -0.35838E-04 2013 0.208E-02 0.279E-02 DAV: 7 -0.242900947701E+04 0.73207E-05 -0.46094E-05 1725 0.907E-03 263 F= -.24290095E+04 E0= -.24290944E+04 d E =-.285212E-02 curvature: -7.11 expect dE=-0.810E-01 dE for cont linesearch -0.686E-06 trial: gam= 1.07462 g(F)= 0.114E-01 g(S)= 0.000E+00 ort =-0.176E-03 (trialstep = 0.192E+00) search vector abs. value= 0.381E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900928532E+04 0.19901E-03 -0.11413E+00 1704 0.129E+00 0.233E-01 DAV: 2 -0.242901145740E+04 -0.21721E-02 -0.24576E-02 1923 0.171E-01 0.127E-01 DAV: 3 -0.242901130401E+04 0.15339E-03 -0.37844E-04 2076 0.271E-02 0.807E-02 DAV: 4 -0.242901129695E+04 0.70601E-05 -0.44850E-04 2130 0.309E-02 0.635E-02 DAV: 5 -0.242901123751E+04 0.59438E-04 -0.26750E-04 2094 0.205E-02 0.207E-02 DAV: 6 -0.242901123601E+04 0.14996E-05 -0.49884E-05 1869 0.855E-03 264 F= -.24290112E+04 E0= -.24290959E+04 d E =-.175900E-02 trial-energy change: -0.001759 1 .order -0.001754 -0.002146 -0.001362 step: 0.5246(harm= 0.5246) dis= 0.01277 next Energy= -2429.012416 (dE=-0.294E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900662067E+04 0.46168E-02 -0.34495E+00 1704 0.224E+00 0.403E-01 DAV: 2 -0.242901312971E+04 -0.65090E-02 -0.73889E-02 1923 0.297E-01 0.223E-01 DAV: 3 -0.242901268884E+04 0.44086E-03 -0.13715E-03 2085 0.509E-02 0.151E-01 DAV: 4 -0.242901274116E+04 -0.52315E-04 -0.18727E-03 2346 0.534E-02 0.159E-01 DAV: 5 -0.242901245782E+04 0.28334E-03 -0.22920E-03 2229 0.470E-02 0.723E-02 DAV: 6 -0.242901243279E+04 0.25024E-04 -0.57512E-04 2076 0.221E-02 0.326E-02 DAV: 7 -0.242901242402E+04 0.87742E-05 -0.64573E-05 1968 0.107E-02 265 F= -.24290124E+04 E0= -.24290965E+04 d E =-.294701E-02 curvature: -8.91 expect dE=-0.121E+00 dE for cont linesearch -0.805E-06 trial: gam= 1.11794 g(F)= 0.136E-01 g(S)= 0.000E+00 ort = 0.185E-03 (trialstep = 0.201E+00) search vector abs. value= 0.490E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242901181833E+04 0.61446E-03 -0.15960E+00 1704 0.153E+00 0.271E-01 DAV: 2 -0.242901487182E+04 -0.30535E-02 -0.34461E-02 1905 0.203E-01 0.153E-01 DAV: 3 -0.242901469587E+04 0.17595E-03 -0.93667E-04 2130 0.345E-02 0.109E-01 DAV: 4 -0.242901470038E+04 -0.45073E-05 -0.15478E-03 2409 0.323E-02 0.113E-01 DAV: 5 -0.242901458602E+04 0.11436E-03 -0.10560E-03 2274 0.302E-02 0.448E-02 DAV: 6 -0.242901457715E+04 0.88666E-05 -0.19472E-04 2022 0.152E-02 0.199E-02 DAV: 7 -0.242901457436E+04 0.27910E-05 -0.31044E-05 1437 0.703E-03 266 F= -.24290146E+04 E0= -.24290984E+04 d E =-.215034E-02 trial-energy change: -0.002150 1 .order -0.002155 -0.002769 -0.001542 step: 0.4527(harm= 0.4527) dis= 0.01253 next Energy= -2429.015548 (dE=-0.312E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242901132109E+04 0.32561E-02 -0.25193E+00 1704 0.192E+00 0.339E-01 DAV: 2 -0.242901609442E+04 -0.47733E-02 -0.54025E-02 1914 0.254E-01 0.192E-01 DAV: 3 -0.242901579277E+04 0.30165E-03 -0.12300E-03 2085 0.424E-02 0.131E-01 DAV: 4 -0.242901581004E+04 -0.17273E-04 -0.20161E-03 2391 0.410E-02 0.137E-01 DAV: 5 -0.242901561480E+04 0.19524E-03 -0.15251E-03 2247 0.367E-02 0.497E-02 DAV: 6 -0.242901561204E+04 0.27644E-05 -0.27983E-04 2022 0.177E-02 0.266E-02 DAV: 7 -0.242901560546E+04 0.65752E-05 -0.45540E-05 1590 0.862E-03 267 F= -.24290156E+04 E0= -.24290995E+04 d E =-.318145E-02 curvature: -8.03 expect dE=-0.975E-01 dE for cont linesearch -0.826E-06 trial: gam= 0.85171 g(F)= 0.121E-01 g(S)= 0.000E+00 ort = 0.224E-03 (trialstep = 0.251E+00) search vector abs. value= 0.368E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242901462086E+04 0.99118E-03 -0.19076E+00 1704 0.167E+00 0.302E-01 DAV: 2 -0.242901826366E+04 -0.36428E-02 -0.41471E-02 1932 0.223E-01 0.167E-01 DAV: 3 -0.242901804067E+04 0.22299E-03 -0.12380E-03 2130 0.396E-02 0.121E-01 DAV: 4 -0.242901805260E+04 -0.11930E-04 -0.20873E-03 2418 0.358E-02 0.134E-01 DAV: 5 -0.242901789070E+04 0.16190E-03 -0.15816E-03 2283 0.349E-02 0.491E-02 DAV: 6 -0.242901788330E+04 0.74025E-05 -0.26877E-04 2022 0.173E-02 0.229E-02 DAV: 7 -0.242901787817E+04 0.51290E-05 -0.33061E-05 1590 0.790E-03 268 F= -.24290179E+04 E0= -.24291022E+04 d E =-.227270E-02 trial-energy change: -0.002273 1 .order -0.002260 -0.003094 -0.001426 step: 0.4658(harm= 0.4658) dis= 0.01111 next Energy= -2429.018476 (dE=-0.287E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242901611101E+04 0.17723E-02 -0.13962E+00 1704 0.143E+00 0.259E-01 DAV: 2 -0.242901878096E+04 -0.26700E-02 -0.30370E-02 1941 0.191E-01 0.142E-01 DAV: 3 -0.242901860774E+04 0.17322E-03 -0.77808E-04 2103 0.334E-02 0.997E-02 DAV: 4 -0.242901861996E+04 -0.12220E-04 -0.13741E-03 2391 0.311E-02 0.110E-01 DAV: 5 -0.242901850454E+04 0.11543E-03 -0.11500E-03 2292 0.294E-02 0.441E-02 DAV: 6 -0.242901849530E+04 0.92351E-05 -0.20132E-04 2022 0.146E-02 0.200E-02 DAV: 7 -0.242901849115E+04 0.41475E-05 -0.24935E-05 1446 0.701E-03 269 F= -.24290185E+04 E0= -.24291032E+04 d E =-.288569E-02 curvature: -6.95 expect dE=-0.714E-01 dE for cont linesearch -0.955E-07 trial: gam= 0.88846 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.711E-04 (trialstep = 0.294E+00) search vector abs. value= 0.300E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242901694272E+04 0.15526E-02 -0.21564E+00 1704 0.177E+00 0.319E-01 DAV: 2 -0.242902104623E+04 -0.41035E-02 -0.46756E-02 1914 0.237E-01 0.180E-01 DAV: 3 -0.242902081822E+04 0.22801E-03 -0.17194E-03 2184 0.433E-02 0.139E-01 DAV: 4 -0.242902077800E+04 0.40222E-04 -0.23638E-03 2463 0.381E-02 0.138E-01 DAV: 5 -0.242902060429E+04 0.17371E-03 -0.14936E-03 2139 0.371E-02 0.380E-02 DAV: 6 -0.242902061244E+04 -0.81462E-05 -0.26254E-04 2004 0.178E-02 0.236E-02 DAV: 7 -0.242902060656E+04 0.58766E-05 -0.29724E-05 1455 0.765E-03 270 F= -.24290206E+04 E0= -.24291052E+04 d E =-.211541E-02 trial-energy change: -0.002115 1 .order -0.002076 -0.002999 -0.001154 step: 0.4778(harm= 0.4778) dis= 0.01020 next Energy= -2429.020928 (dE=-0.244E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242901953093E+04 0.10815E-02 -0.84280E-01 1704 0.111E+00 0.202E-01 DAV: 2 -0.242902114624E+04 -0.16153E-02 -0.18388E-02 1932 0.149E-01 0.112E-01 DAV: 3 -0.242902105553E+04 0.90709E-04 -0.66907E-04 2184 0.274E-02 0.865E-02 DAV: 4 -0.242902103785E+04 0.17680E-04 -0.94680E-04 2382 0.239E-02 0.854E-02 DAV: 5 -0.242902096707E+04 0.70780E-04 -0.55692E-04 2112 0.239E-02 0.273E-02 DAV: 6 -0.242902096624E+04 0.83608E-06 -0.10877E-04 2031 0.119E-02 0.154E-02 DAV: 7 -0.242902096227E+04 0.39724E-05 -0.13046E-05 1212 0.569E-03 271 F= -.24290210E+04 E0= -.24291052E+04 d E =-.247111E-02 curvature: -7.04 expect dE=-0.755E-01 dE for cont linesearch -0.351E-06 trial: gam= 1.02216 g(F)= 0.107E-01 g(S)= 0.000E+00 ort =-0.122E-03 (trialstep = 0.306E+00) search vector abs. value= 0.324E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242901903486E+04 0.19314E-02 -0.24932E+00 1704 0.191E+00 0.343E-01 DAV: 2 -0.242902376517E+04 -0.47303E-02 -0.53976E-02 1923 0.254E-01 0.196E-01 DAV: 3 -0.242902347416E+04 0.29100E-03 -0.18576E-03 2103 0.488E-02 0.143E-01 DAV: 4 -0.242902334413E+04 0.13004E-03 -0.15268E-03 2202 0.391E-02 0.109E-01 DAV: 5 -0.242902323443E+04 0.10970E-03 -0.10810E-03 2103 0.368E-02 0.493E-02 DAV: 6 -0.242902322197E+04 0.12463E-04 -0.35747E-04 2049 0.182E-02 0.271E-02 DAV: 7 -0.242902321563E+04 0.63421E-05 -0.54666E-05 1698 0.902E-03 272 F= -.24290232E+04 E0= -.24291071E+04 d E =-.225336E-02 trial-energy change: -0.002253 1 .order -0.002240 -0.003248 -0.001232 step: 0.4935(harm= 0.4935) dis= 0.01095 next Energy= -2429.023578 (dE=-0.262E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902199352E+04 0.12285E-02 -0.93099E-01 1704 0.116E+00 0.212E-01 DAV: 2 -0.242902378566E+04 -0.17921E-02 -0.20284E-02 1932 0.156E-01 0.120E-01 DAV: 3 -0.242902368178E+04 0.10388E-03 -0.59113E-04 2094 0.301E-02 0.868E-02 DAV: 4 -0.242902363161E+04 0.50170E-04 -0.42071E-04 2130 0.242E-02 0.636E-02 DAV: 5 -0.242902358561E+04 0.45998E-04 -0.27447E-04 2031 0.222E-02 0.164E-02 DAV: 6 -0.242902358731E+04 -0.16923E-05 -0.85302E-05 1959 0.101E-02 273 F= -.24290236E+04 E0= -.24291072E+04 d E =-.262504E-02 curvature: -7.55 expect dE=-0.834E-01 dE for cont linesearch -0.437E-07 trial: gam= 0.99468 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.434E-04 (trialstep = 0.336E+00) search vector abs. value= 0.332E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902090022E+04 0.26854E-02 -0.30423E+00 1704 0.211E+00 0.383E-01 DAV: 2 -0.242902671148E+04 -0.58113E-02 -0.66609E-02 1941 0.282E-01 0.226E-01 DAV: 3 -0.242902642096E+04 0.29051E-03 -0.38911E-03 2220 0.590E-02 0.185E-01 DAV: 4 -0.242902617653E+04 0.24443E-03 -0.35026E-03 2283 0.442E-02 0.136E-01 DAV: 5 -0.242902614167E+04 0.34855E-04 -0.19734E-03 2175 0.451E-02 0.990E-02 DAV: 6 -0.242902601546E+04 0.12621E-03 -0.71070E-04 2085 0.285E-02 0.274E-02 DAV: 7 -0.242902601826E+04 -0.28017E-05 -0.10540E-04 1995 0.118E-02 0.195E-02 DAV: 8 -0.242902601294E+04 0.53184E-05 -0.30782E-05 1464 0.803E-03 274 F= -.24290260E+04 E0= -.24291098E+04 d E =-.242564E-02 trial-energy change: -0.002426 1 .order -0.002430 -0.003695 -0.001164 step: 0.4905(harm= 0.4905) dis= 0.01115 next Energy= -2429.026284 (dE=-0.270E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902516070E+04 0.85757E-03 -0.64309E-01 1704 0.968E-01 0.176E-01 DAV: 2 -0.242902639292E+04 -0.12322E-02 -0.14171E-02 1941 0.130E-01 0.106E-01 DAV: 3 -0.242902633374E+04 0.59175E-04 -0.99588E-04 2247 0.282E-02 0.904E-02 DAV: 4 -0.242902627014E+04 0.63602E-04 -0.81057E-04 2310 0.210E-02 0.633E-02 DAV: 5 -0.242902625907E+04 0.11069E-04 -0.40817E-04 2085 0.219E-02 0.455E-02 DAV: 6 -0.242902622860E+04 0.30469E-04 -0.16150E-04 2067 0.142E-02 0.126E-02 DAV: 7 -0.242902622792E+04 0.68135E-06 -0.25297E-05 1482 0.629E-03 275 F= -.24290262E+04 E0= -.24291103E+04 d E =-.264062E-02 curvature: -7.40 expect dE=-0.908E-01 dE for cont linesearch -0.259E-05 trial: gam= 1.13943 g(F)= 0.123E-01 g(S)= 0.000E+00 ort =-0.341E-03 (trialstep = 0.275E+00) search vector abs. value= 0.442E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902396876E+04 0.22598E-02 -0.27414E+00 1704 0.200E+00 0.353E-01 DAV: 2 -0.242902914009E+04 -0.51713E-02 -0.58778E-02 1923 0.265E-01 0.197E-01 DAV: 3 -0.242902877941E+04 0.36068E-03 -0.95921E-04 2076 0.421E-02 0.126E-01 DAV: 4 -0.242902874635E+04 0.33056E-04 -0.12377E-03 2112 0.467E-02 0.947E-02 DAV: 5 -0.242902864130E+04 0.10506E-03 -0.93217E-04 2166 0.329E-02 0.470E-02 DAV: 6 -0.242902862878E+04 0.12518E-04 -0.24957E-04 2067 0.142E-02 0.267E-02 DAV: 7 -0.242902862351E+04 0.52695E-05 -0.44409E-05 1392 0.766E-03 276 F= -.24290286E+04 E0= -.24291129E+04 d E =-.239559E-02 trial-energy change: -0.002396 1 .order -0.002390 -0.003271 -0.001508 step: 0.5107(harm= 0.5107) dis= 0.01349 next Energy= -2429.029262 (dE=-0.303E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902582741E+04 0.28014E-02 -0.20060E+00 1704 0.171E+00 0.305E-01 DAV: 2 -0.242902964900E+04 -0.38216E-02 -0.43260E-02 1923 0.227E-01 0.168E-01 DAV: 3 -0.242902939349E+04 0.25551E-03 -0.72772E-04 2076 0.361E-02 0.108E-01 DAV: 4 -0.242902939021E+04 0.32739E-05 -0.11478E-03 2202 0.392E-02 0.931E-02 DAV: 5 -0.242902928721E+04 0.10300E-03 -0.81443E-04 2229 0.270E-02 0.335E-02 DAV: 6 -0.242902928630E+04 0.90727E-06 -0.12507E-04 2013 0.116E-02 0.226E-02 DAV: 7 -0.242902928212E+04 0.41871E-05 -0.31325E-05 1158 0.666E-03 277 F= -.24290293E+04 E0= -.24291136E+04 d E =-.305420E-02 curvature: -9.51 expect dE=-0.135E+00 dE for cont linesearch -0.245E-06 trial: gam= 1.05779 g(F)= 0.142E-01 g(S)= 0.000E+00 ort =-0.107E-03 (trialstep = 0.280E+00) search vector abs. value= 0.509E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902662318E+04 0.26631E-02 -0.32705E+00 1704 0.218E+00 0.393E-01 DAV: 2 -0.242903283555E+04 -0.62124E-02 -0.70645E-02 1905 0.290E-01 0.227E-01 DAV: 3 -0.242903257948E+04 0.25607E-03 -0.38500E-03 2247 0.588E-02 0.194E-01 DAV: 4 -0.242903233053E+04 0.24895E-03 -0.34517E-03 2364 0.478E-02 0.148E-01 DAV: 5 -0.242903213187E+04 0.19866E-03 -0.17485E-03 2076 0.459E-02 0.354E-02 DAV: 6 -0.242903214542E+04 -0.13551E-04 -0.35572E-04 2022 0.209E-02 0.273E-02 DAV: 7 -0.242903213616E+04 0.92597E-05 -0.42157E-05 1932 0.914E-03 278 F= -.24290321E+04 E0= -.24291161E+04 d E =-.285405E-02 trial-energy change: -0.002854 1 .order -0.002852 -0.003947 -0.001757 step: 0.5048(harm= 0.5048) dis= 0.01419 next Energy= -2429.032838 (dE=-0.356E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902921311E+04 0.29323E-02 -0.21033E+00 1704 0.175E+00 0.316E-01 DAV: 2 -0.242903320526E+04 -0.39921E-02 -0.45449E-02 1923 0.233E-01 0.179E-01 DAV: 3 -0.242903300358E+04 0.20168E-03 -0.18836E-03 2220 0.460E-02 0.145E-01 DAV: 4 -0.242903290206E+04 0.10152E-03 -0.21237E-03 2472 0.393E-02 0.127E-01 DAV: 5 -0.242903273562E+04 0.16644E-03 -0.13189E-03 2148 0.391E-02 0.369E-02 DAV: 6 -0.242903273975E+04 -0.41259E-05 -0.27365E-04 2031 0.188E-02 0.250E-02 DAV: 7 -0.242903273053E+04 0.92219E-05 -0.37544E-05 1851 0.854E-03 279 F= -.24290327E+04 E0= -.24291162E+04 d E =-.344841E-02 curvature: -9.12 expect dE=-0.142E+00 dE for cont linesearch -0.224E-05 trial: gam= 1.16265 g(F)= 0.156E-01 g(S)= 0.000E+00 ort =-0.354E-03 (trialstep = 0.235E+00) search vector abs. value= 0.703E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242903015252E+04 0.25872E-02 -0.31412E+00 1704 0.214E+00 0.374E-01 DAV: 2 -0.242903607991E+04 -0.59274E-02 -0.66893E-02 1905 0.282E-01 0.214E-01 DAV: 3 -0.242903574008E+04 0.33983E-03 -0.14897E-03 2094 0.496E-02 0.153E-01 DAV: 4 -0.242903572366E+04 0.16423E-04 -0.18640E-03 2337 0.475E-02 0.149E-01 DAV: 5 -0.242903553043E+04 0.19323E-03 -0.22908E-03 2202 0.444E-02 0.760E-02 DAV: 6 -0.242903548954E+04 0.40891E-04 -0.55073E-04 2040 0.216E-02 0.283E-02 DAV: 7 -0.242903548584E+04 0.36966E-05 -0.63270E-05 1896 0.999E-03 280 F= -.24290355E+04 E0= -.24291188E+04 d E =-.275532E-02 trial-energy change: -0.002755 1 .order -0.002784 -0.003572 -0.001995 step: 0.5335(harm= 0.5335) dis= 0.01760 next Energy= -2429.036777 (dE=-0.405E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902813204E+04 0.73575E-02 -0.50336E+00 1704 0.271E+00 0.473E-01 DAV: 2 -0.242903764085E+04 -0.95088E-02 -0.10721E-01 1923 0.356E-01 0.270E-01 DAV: 3 -0.242903710497E+04 0.53588E-03 -0.24404E-03 2103 0.625E-02 0.192E-01 DAV: 4 -0.242903710293E+04 0.20405E-05 -0.31767E-03 2391 0.603E-02 0.193E-01 DAV: 5 -0.242903677555E+04 0.32738E-03 -0.38081E-03 2202 0.559E-02 0.923E-02 DAV: 6 -0.242903672224E+04 0.53305E-04 -0.80669E-04 2013 0.266E-02 0.359E-02 DAV: 7 -0.242903671587E+04 0.63691E-05 -0.97967E-05 1950 0.124E-02 281 F= -.24290367E+04 E0= -.24291202E+04 d E =-.398535E-02 curvature: -12.36 expect dE=-0.243E+00 dE for cont linesearch -0.197E-07 trial: gam= 1.16687 g(F)= 0.197E-01 g(S)= 0.000E+00 ort = 0.335E-04 (trialstep = 0.212E+00) search vector abs. value= 0.977E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242903388893E+04 0.28333E-02 -0.35684E+00 1704 0.228E+00 0.403E-01 DAV: 2 -0.242904059973E+04 -0.67108E-02 -0.76122E-02 1905 0.301E-01 0.225E-01 DAV: 3 -0.242904017785E+04 0.42188E-03 -0.16089E-03 2067 0.486E-02 0.150E-01 DAV: 4 -0.242904029079E+04 -0.11294E-03 -0.37792E-03 2373 0.519E-02 0.177E-01 DAV: 5 -0.242903993269E+04 0.35809E-03 -0.23132E-03 2346 0.419E-02 0.426E-02 DAV: 6 -0.242903995787E+04 -0.25175E-04 -0.25126E-04 1995 0.184E-02 0.292E-02 DAV: 7 -0.242903994977E+04 0.80999E-05 -0.52876E-05 1797 0.939E-03 282 F= -.24290399E+04 E0= -.24291236E+04 d E =-.323390E-02 trial-energy change: -0.003234 1 .order -0.003250 -0.004182 -0.002317 step: 0.4761(harm= 0.4761) dis= 0.01878 next Energy= -2429.041405 (dE=-0.469E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242903226820E+04 0.76897E-02 -0.55082E+00 1704 0.283E+00 0.500E-01 DAV: 2 -0.242904255316E+04 -0.10285E-01 -0.11709E-01 1923 0.373E-01 0.279E-01 DAV: 3 -0.242904186638E+04 0.68678E-03 -0.23304E-03 2067 0.608E-02 0.183E-01 DAV: 4 -0.242904197114E+04 -0.10476E-03 -0.48003E-03 2328 0.654E-02 0.204E-01 DAV: 5 -0.242904147341E+04 0.49773E-03 -0.32298E-03 2337 0.514E-02 0.545E-02 DAV: 6 -0.242904149750E+04 -0.24092E-04 -0.40358E-04 2013 0.228E-02 0.378E-02 DAV: 7 -0.242904148126E+04 0.16241E-04 -0.88153E-05 2049 0.121E-02 0.244E-02 DAV: 8 -0.242904146899E+04 0.12267E-04 -0.31666E-05 1599 0.920E-03 0.136E-02 DAV: 9 -0.242904145958E+04 0.94110E-05 -0.13085E-05 1419 0.801E-03 283 F= -.24290415E+04 E0= -.24291258E+04 d E =-.474371E-02 curvature: -11.80 expect dE=-0.236E+00 dE for cont linesearch -0.278E-05 trial: gam= 0.97600 g(F)= 0.200E-01 g(S)= 0.000E+00 ort = 0.480E-03 (trialstep = 0.265E+00) search vector abs. value= 0.951E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242903628754E+04 0.51815E-02 -0.54893E+00 1704 0.283E+00 0.494E-01 DAV: 2 -0.242904655506E+04 -0.10268E-01 -0.11679E-01 1914 0.373E-01 0.279E-01 DAV: 3 -0.242904587352E+04 0.68154E-03 -0.25288E-03 2076 0.609E-02 0.189E-01 DAV: 4 -0.242904607724E+04 -0.20372E-03 -0.65419E-03 2382 0.661E-02 0.223E-01 DAV: 5 -0.242904546224E+04 0.61500E-03 -0.37260E-03 2292 0.560E-02 0.462E-02 DAV: 6 -0.242904551780E+04 -0.55561E-04 -0.47809E-04 1995 0.236E-02 0.337E-02 DAV: 7 -0.242904550905E+04 0.87535E-05 -0.68622E-05 1950 0.106E-02 284 F= -.24290455E+04 E0= -.24291296E+04 d E =-.404946E-02 trial-energy change: -0.004049 1 .order -0.003972 -0.005431 -0.002514 step: 0.4454(harm= 0.4934) dis= 0.01772 next Energy= -2429.046388 (dE=-0.493E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242904213936E+04 0.33784E-02 -0.25424E+00 1704 0.192E+00 0.341E-01 DAV: 2 -0.242904696517E+04 -0.48258E-02 -0.54497E-02 1923 0.255E-01 0.189E-01 DAV: 3 -0.242904666592E+04 0.29925E-03 -0.10512E-03 2085 0.416E-02 0.126E-01 DAV: 4 -0.242904674590E+04 -0.79979E-04 -0.20878E-03 2328 0.451E-02 0.140E-01 DAV: 5 -0.242904650409E+04 0.24181E-03 -0.16388E-03 2274 0.386E-02 0.435E-02 DAV: 6 -0.242904651341E+04 -0.93205E-05 -0.28819E-04 1995 0.166E-02 0.266E-02 DAV: 7 -0.242904650656E+04 0.68486E-05 -0.39585E-05 1500 0.796E-03 285 F= -.24290465E+04 E0= -.24291302E+04 d E =-.504698E-02 curvature: -10.95 expect dE=-0.178E+00 dE for cont linesearch -0.218E-04 trial: gam= 0.78000 g(F)= 0.162E-01 g(S)= 0.000E+00 ort = 0.138E-02 (trialstep = 0.301E+00) search vector abs. value= 0.597E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242904270321E+04 0.38102E-02 -0.43748E+00 1704 0.252E+00 0.459E-01 DAV: 2 -0.242905093879E+04 -0.82356E-02 -0.94019E-02 1932 0.335E-01 0.250E-01 DAV: 3 -0.242905034938E+04 0.58942E-03 -0.17228E-03 2067 0.557E-02 0.162E-01 DAV: 4 -0.242905036911E+04 -0.19731E-04 -0.25719E-03 2274 0.595E-02 0.158E-01 DAV: 5 -0.242905003643E+04 0.33268E-03 -0.20032E-03 2238 0.460E-02 0.486E-02 DAV: 6 -0.242905004470E+04 -0.82732E-05 -0.35795E-04 2031 0.201E-02 0.375E-02 DAV: 7 -0.242905002838E+04 0.16323E-04 -0.79869E-05 1941 0.110E-02 0.232E-02 DAV: 8 -0.242905001699E+04 0.11392E-04 -0.30576E-05 1518 0.855E-03 0.136E-02 DAV: 9 -0.242905000749E+04 0.94961E-05 -0.13996E-05 1410 0.800E-03 286 F= -.24290500E+04 E0= -.24291329E+04 d E =-.350093E-02 trial-energy change: -0.003501 1 .order -0.003541 -0.005209 -0.001873 step: 0.4929(harm= 0.4702) dis= 0.01568 next Energy= -2429.050593 (dE=-0.409E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242904759569E+04 0.24213E-02 -0.17737E+00 1704 0.161E+00 0.290E-01 DAV: 2 -0.242905090307E+04 -0.33074E-02 -0.37986E-02 1932 0.213E-01 0.160E-01 DAV: 3 -0.242905065151E+04 0.25156E-03 -0.75348E-04 2076 0.363E-02 0.105E-01 DAV: 4 -0.242905065731E+04 -0.58047E-05 -0.12580E-03 2310 0.377E-02 0.107E-01 DAV: 5 -0.242905050831E+04 0.14901E-03 -0.10249E-03 2256 0.307E-02 0.356E-02 DAV: 6 -0.242905051126E+04 -0.29496E-05 -0.17713E-04 2022 0.140E-02 0.243E-02 DAV: 7 -0.242905050369E+04 0.75675E-05 -0.32185E-05 1455 0.753E-03 287 F= -.24290505E+04 E0= -.24291329E+04 d E =-.399713E-02 curvature: -7.97 expect dE=-0.134E+00 dE for cont linesearch -0.740E-05 trial: gam= 1.15015 g(F)= 0.169E-01 g(S)= 0.000E+00 ort =-0.744E-03 (trialstep = 0.252E+00) search vector abs. value= 0.805E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242904669460E+04 0.38167E-02 -0.40225E+00 1704 0.242E+00 0.422E-01 DAV: 2 -0.242905429012E+04 -0.75955E-02 -0.85690E-02 1941 0.318E-01 0.244E-01 DAV: 3 -0.242905384520E+04 0.44492E-03 -0.20356E-03 2094 0.543E-02 0.169E-01 DAV: 4 -0.242905377489E+04 0.70308E-04 -0.21306E-03 2283 0.496E-02 0.145E-01 DAV: 5 -0.242905355082E+04 0.22407E-03 -0.17076E-03 2112 0.439E-02 0.473E-02 DAV: 6 -0.242905355667E+04 -0.58522E-05 -0.39462E-04 2031 0.195E-02 0.342E-02 DAV: 7 -0.242905354482E+04 0.11850E-04 -0.64405E-05 1671 0.983E-03 0.194E-02 DAV: 8 -0.242905354273E+04 0.20934E-05 -0.28254E-05 1194 0.679E-03 288 F= -.24290535E+04 E0= -.24291362E+04 d E =-.303904E-02 trial-energy change: -0.003039 1 .order -0.003047 -0.004032 -0.002063 step: 0.5156(harm= 0.5156) dis= 0.01951 next Energy= -2429.054632 (dE=-0.413E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242904707112E+04 0.64737E-02 -0.44144E+00 1704 0.253E+00 0.441E-01 DAV: 2 -0.242905539001E+04 -0.83189E-02 -0.93988E-02 1941 0.333E-01 0.255E-01 DAV: 3 -0.242905490014E+04 0.48987E-03 -0.23601E-03 2094 0.570E-02 0.178E-01 DAV: 4 -0.242905483031E+04 0.69828E-04 -0.27007E-03 2301 0.523E-02 0.158E-01 DAV: 5 -0.242905458447E+04 0.24584E-03 -0.22246E-03 2157 0.467E-02 0.618E-02 DAV: 6 -0.242905457651E+04 0.79611E-05 -0.52314E-04 2031 0.219E-02 0.353E-02 DAV: 7 -0.242905456522E+04 0.11290E-04 -0.76733E-05 1869 0.108E-02 0.206E-02 DAV: 8 -0.242905456190E+04 0.33208E-05 -0.31429E-05 1473 0.747E-03 289 F= -.24290546E+04 E0= -.24291378E+04 d E =-.405821E-02 curvature: -12.96 expect dE=-0.297E+00 dE for cont linesearch -0.705E-06 trial: gam= 1.18852 g(F)= 0.229E-01 g(S)= 0.000E+00 ort =-0.209E-03 (trialstep = 0.211E+00) search vector abs. value= 0.116E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242905134538E+04 0.32198E-02 -0.41267E+00 1704 0.245E+00 0.432E-01 DAV: 2 -0.242905905236E+04 -0.77070E-02 -0.87567E-02 1923 0.322E-01 0.240E-01 DAV: 3 -0.242905852249E+04 0.52987E-03 -0.13812E-03 2058 0.502E-02 0.152E-01 DAV: 4 -0.242905841148E+04 0.11101E-03 -0.17515E-03 2121 0.576E-02 0.973E-02 DAV: 5 -0.242905830256E+04 0.10892E-03 -0.10283E-03 2130 0.341E-02 0.399E-02 DAV: 6 -0.242905829357E+04 0.89857E-05 -0.13401E-04 2022 0.139E-02 0.280E-02 DAV: 7 -0.242905828648E+04 0.70946E-05 -0.52655E-05 1788 0.929E-03 290 F= -.24290583E+04 E0= -.24291419E+04 d E =-.372458E-02 trial-energy change: -0.003725 1 .order -0.003770 -0.004789 -0.002751 step: 0.7697(harm= 0.4970) dis= 0.03583 next Energy= -2429.061080 (dE=-0.652E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242900989955E+04 0.48394E-01 -0.28767E+01 1704 0.646E+00 0.114E+00 DAV: 2 -0.242906377768E+04 -0.53878E-01 -0.61278E-01 1932 0.854E-01 0.636E-01 DAV: 3 -0.242906006232E+04 0.37154E-02 -0.99060E-03 2067 0.136E-01 0.406E-01 DAV: 4 -0.242906009439E+04 -0.32071E-04 -0.13884E-02 2193 0.158E-01 0.354E-01 DAV: 5 -0.242905841227E+04 0.16821E-02 -0.11154E-02 2211 0.112E-01 0.140E-01 DAV: 6 -0.242905836173E+04 0.50541E-04 -0.24815E-03 2067 0.468E-02 0.877E-02 DAV: 7 -0.242905828695E+04 0.74784E-04 -0.45187E-04 2058 0.259E-02 0.560E-02 DAV: 8 -0.242905823392E+04 0.53027E-04 -0.18591E-04 2085 0.204E-02 0.330E-02 DAV: 9 -0.242905820047E+04 0.33454E-04 -0.99378E-05 2022 0.159E-02 0.203E-02 DAV: 10 -0.242905817157E+04 0.28894E-04 -0.46127E-05 1896 0.148E-02 0.136E-02 DAV: 11 -0.242905814868E+04 0.22897E-04 -0.36197E-05 1860 0.135E-02 0.108E-02 DAV: 12 -0.242905812522E+04 0.23454E-04 -0.62912E-06 1482 0.139E-02 0.823E-03 DAV: 13 -0.242905808290E+04 0.42324E-04 0.19688E-05 2022 0.291E-02 0.769E-03 DAV: 14 -0.242905808101E+04 0.18892E-05 -0.13922E-04 2049 0.196E-02 0.842E-03 DAV: 15 -0.242905808390E+04 -0.28922E-05 -0.47582E-05 1914 0.878E-03 291 F= -.24290581E+04 E0= -.24291443E+04 d E =-.352200E-02 curvature: -1.11 expect dE=-0.772E-01 dE for cont linesearch -0.166E-03 ZBRENT: interpolating opt : 0.4890 next Energy= -2429.060092 (dE=-0.553E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242904787737E+04 0.10204E-01 -0.72742E+00 1704 0.325E+00 0.572E-01 DAV: 2 -0.242906139217E+04 -0.13515E-01 -0.15389E-01 1905 0.428E-01 0.319E-01 DAV: 3 -0.242906044804E+04 0.94414E-03 -0.24703E-03 2067 0.674E-02 0.203E-01 DAV: 4 -0.242906032623E+04 0.12181E-03 -0.32336E-03 2130 0.764E-02 0.142E-01 DAV: 5 -0.242906004528E+04 0.28095E-03 -0.19908E-03 2094 0.488E-02 0.518E-02 DAV: 6 -0.242906003866E+04 0.66223E-05 -0.32578E-04 1968 0.198E-02 0.409E-02 DAV: 7 -0.242906002653E+04 0.12131E-04 -0.11989E-04 2013 0.115E-02 0.278E-02 DAV: 8 -0.242906001779E+04 0.87419E-05 -0.48637E-05 1392 0.838E-03 292 F= -.24290600E+04 E0= -.24291458E+04 d E =-.545588E-02 curvature: -12.09 expect dE=-0.331E+00 dE for cont linesearch -0.412E-05 trial: gam= 1.17568 g(F)= 0.274E-01 g(S)= 0.000E+00 ort =-0.628E-03 (trialstep = 0.190E+00) search vector abs. value= 0.163E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242905613477E+04 0.38918E-02 -0.47386E+00 1704 0.263E+00 0.458E-01 DAV: 2 -0.242906488243E+04 -0.87477E-02 -0.99905E-02 1923 0.346E-01 0.259E-01 DAV: 3 -0.242906427729E+04 0.60514E-03 -0.21711E-03 2058 0.568E-02 0.174E-01 DAV: 4 -0.242906447703E+04 -0.19974E-03 -0.55169E-03 2427 0.635E-02 0.239E-01 DAV: 5 -0.242906387874E+04 0.59829E-03 -0.50423E-03 2310 0.541E-02 0.568E-02 DAV: 6 -0.242906392792E+04 -0.49178E-04 -0.51404E-04 1977 0.242E-02 0.365E-02 DAV: 7 -0.242906391158E+04 0.16336E-04 -0.75648E-05 2031 0.120E-02 0.239E-02 DAV: 8 -0.242906389731E+04 0.14273E-04 -0.29082E-05 1590 0.923E-03 0.146E-02 DAV: 9 -0.242906388428E+04 0.13030E-04 -0.17834E-05 1446 0.897E-03 0.103E-02 DAV: 10 -0.242906387268E+04 0.11600E-04 -0.17554E-05 1599 0.913E-03 0.782E-03 DAV: 11 -0.242906386168E+04 0.10996E-04 -0.85266E-06 1419 0.931E-03 0.694E-03 DAV: 12 -0.242906384740E+04 0.14285E-04 -0.84779E-06 1590 0.124E-02 0.546E-03 DAV: 13 -0.242906382679E+04 0.20610E-04 -0.13075E-05 1959 0.221E-02 0.546E-03 DAV: 14 -0.242906382430E+04 0.24905E-05 -0.90221E-05 2211 0.197E-02 293 F= -.24290638E+04 E0= -.24291473E+04 d E =-.380651E-02 trial-energy change: -0.003807 1 .order -0.003866 -0.005070 -0.002661 step: 0.5624(harm= 0.4000) dis= 0.03154 next Energy= -2429.065986 (dE=-0.597E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242903437994E+04 0.29447E-01 -0.18192E+01 1704 0.514E+00 0.901E-01 DAV: 2 -0.242906834114E+04 -0.33961E-01 -0.38615E-01 1923 0.678E-01 0.507E-01 DAV: 3 -0.242906611965E+04 0.22215E-02 -0.91162E-03 2067 0.111E-01 0.345E-01 DAV: 4 -0.242906686292E+04 -0.74327E-03 -0.21644E-02 2436 0.120E-01 0.478E-01 DAV: 5 -0.242906474209E+04 0.21208E-02 -0.23054E-02 2346 0.106E-01 0.131E-01 DAV: 6 -0.242906488513E+04 -0.14305E-03 -0.22383E-03 1959 0.482E-02 0.769E-02 DAV: 7 -0.242906483338E+04 0.51755E-04 -0.32841E-04 2022 0.229E-02 0.471E-02 DAV: 8 -0.242906480944E+04 0.23942E-04 -0.13890E-04 2058 0.156E-02 0.265E-02 DAV: 9 -0.242906479415E+04 0.15284E-04 -0.56453E-05 1725 0.110E-02 0.168E-02 DAV: 10 -0.242906478308E+04 0.11075E-04 -0.31524E-05 1554 0.955E-03 0.107E-02 DAV: 11 -0.242906477563E+04 0.74488E-05 -0.18513E-05 1428 0.840E-03 294 F= -.24290648E+04 E0= -.24291461E+04 d E =-.475784E-02 curvature: -4.90 expect dE=-0.217E+00 dE for cont linesearch -0.209E-03 ZBRENT: interpolating opt : 0.4234 next Energy= -2429.065355 (dE=-0.534E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242906114122E+04 0.36419E-02 -0.25359E+00 1704 0.192E+00 0.337E-01 DAV: 2 -0.242906587470E+04 -0.47335E-02 -0.53713E-02 1914 0.253E-01 0.189E-01 DAV: 3 -0.242906557645E+04 0.29825E-03 -0.12363E-03 2067 0.411E-02 0.130E-01 DAV: 4 -0.242906567171E+04 -0.95257E-04 -0.32921E-03 2436 0.444E-02 0.156E-01 DAV: 5 -0.242906538878E+04 0.28292E-03 -0.19881E-03 2310 0.375E-02 0.320E-02 DAV: 6 -0.242906541580E+04 -0.27017E-04 -0.21795E-04 1986 0.161E-02 0.236E-02 DAV: 7 -0.242906541139E+04 0.44095E-05 -0.27398E-05 1401 0.721E-03 295 F= -.24290654E+04 E0= -.24291471E+04 d E =-.539360E-02 curvature: -13.57 expect dE=-0.342E+00 dE for cont linesearch -0.776E-07 trial: gam= 0.87902 g(F)= 0.252E-01 g(S)= 0.000E+00 ort =-0.965E-04 (trialstep = 0.237E+00) search vector abs. value= 0.128E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242906055333E+04 0.48625E-02 -0.56663E+00 1704 0.287E+00 0.508E-01 DAV: 2 -0.242907099423E+04 -0.10441E-01 -0.11945E-01 1923 0.377E-01 0.285E-01 DAV: 3 -0.242907026037E+04 0.73386E-03 -0.22296E-03 2058 0.619E-02 0.186E-01 DAV: 4 -0.242907027834E+04 -0.17966E-04 -0.26072E-03 2193 0.651E-02 0.166E-01 DAV: 5 -0.242906988648E+04 0.39186E-03 -0.18905E-03 2103 0.525E-02 0.505E-02 DAV: 6 -0.242906989532E+04 -0.88384E-05 -0.53626E-04 1959 0.224E-02 0.398E-02 DAV: 7 -0.242906988205E+04 0.13269E-04 -0.10120E-04 1905 0.106E-02 0.254E-02 DAV: 8 -0.242906987665E+04 0.54008E-05 -0.41079E-05 1266 0.779E-03 296 F= -.24290699E+04 E0= -.24291515E+04 d E =-.446526E-02 trial-energy change: -0.004465 1 .order -0.004540 -0.005943 -0.003137 step: 0.5013(harm= 0.5013) dis= 0.02533 next Energy= -2429.071704 (dE=-0.629E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242905964576E+04 0.10236E-01 -0.70840E+00 1704 0.321E+00 0.574E-01 DAV: 2 -0.242907288293E+04 -0.13237E-01 -0.15059E-01 1923 0.422E-01 0.317E-01 DAV: 3 -0.242907198954E+04 0.89339E-03 -0.26443E-03 2049 0.682E-02 0.204E-01 DAV: 4 -0.242907202974E+04 -0.40200E-04 -0.33869E-03 2184 0.747E-02 0.178E-01 DAV: 5 -0.242907157665E+04 0.45309E-03 -0.23440E-03 2139 0.567E-02 0.591E-02 DAV: 6 -0.242907157935E+04 -0.26928E-05 -0.62102E-04 2013 0.239E-02 0.438E-02 DAV: 7 -0.242907156320E+04 0.16144E-04 -0.12505E-04 2004 0.121E-02 0.280E-02 DAV: 8 -0.242907155615E+04 0.70526E-05 -0.52908E-05 1500 0.882E-03 297 F= -.24290716E+04 E0= -.24291531E+04 d E =-.614476E-02 curvature: -12.82 expect dE=-0.306E+00 dE for cont linesearch -0.116E-07 trial: gam= 0.97036 g(F)= 0.239E-01 g(S)= 0.000E+00 ort = 0.341E-04 (trialstep = 0.290E+00) search vector abs. value= 0.123E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242906293574E+04 0.86275E-02 -0.78909E+00 1704 0.339E+00 0.594E-01 DAV: 2 -0.242907774885E+04 -0.14813E-01 -0.16796E-01 1941 0.446E-01 0.344E-01 DAV: 3 -0.242907691075E+04 0.83810E-03 -0.46094E-03 2094 0.773E-02 0.241E-01 DAV: 4 -0.242907684168E+04 0.69070E-04 -0.63128E-03 2328 0.708E-02 0.225E-01 DAV: 5 -0.242907635981E+04 0.48187E-03 -0.46523E-03 2193 0.641E-02 0.888E-02 DAV: 6 -0.242907633856E+04 0.21254E-04 -0.10477E-03 2040 0.316E-02 0.472E-02 DAV: 7 -0.242907631884E+04 0.19716E-04 -0.15582E-04 1968 0.149E-02 0.281E-02 DAV: 8 -0.242907631158E+04 0.72644E-05 -0.64966E-05 1959 0.103E-02 298 F= -.24290763E+04 E0= -.24291588E+04 d E =-.475542E-02 trial-energy change: -0.004755 1 .order -0.004840 -0.006936 -0.002743 step: 0.5331(harm= 0.4791) dis= 0.02723 next Energy= -2429.077414 (dE=-0.586E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242906751653E+04 0.88023E-02 -0.55742E+00 1704 0.285E+00 0.500E-01 DAV: 2 -0.242907798790E+04 -0.10471E-01 -0.11883E-01 1932 0.376E-01 0.289E-01 DAV: 3 -0.242907740060E+04 0.58731E-03 -0.34064E-03 2112 0.663E-02 0.204E-01 DAV: 4 -0.242907732397E+04 0.76624E-04 -0.45287E-03 2364 0.598E-02 0.188E-01 DAV: 5 -0.242907699882E+04 0.32515E-03 -0.34581E-03 2202 0.553E-02 0.822E-02 DAV: 6 -0.242907696536E+04 0.33460E-04 -0.83270E-04 2040 0.281E-02 0.395E-02 DAV: 7 -0.242907695174E+04 0.13617E-04 -0.12008E-04 1968 0.132E-02 0.243E-02 DAV: 8 -0.242907694322E+04 0.85158E-05 -0.48026E-05 1869 0.943E-03 299 F= -.24290769E+04 E0= -.24291604E+04 d E =-.538707E-02 curvature: -11.33 expect dE=-0.334E+00 dE for cont linesearch -0.962E-04 trial: gam= 1.33938 g(F)= 0.294E-01 g(S)= 0.000E+00 ort =-0.324E-02 (trialstep = 0.187E+00) search vector abs. value= 0.223E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242907065507E+04 0.62967E-02 -0.59500E+00 1704 0.294E+00 0.512E-01 DAV: 2 -0.242908171998E+04 -0.11065E-01 -0.12543E-01 1896 0.386E-01 0.290E-01 DAV: 3 -0.242908102194E+04 0.69803E-03 -0.20193E-03 2067 0.597E-02 0.185E-01 DAV: 4 -0.242908100734E+04 0.14604E-04 -0.25232E-03 2175 0.682E-02 0.146E-01 DAV: 5 -0.242908074029E+04 0.26705E-03 -0.18408E-03 2202 0.478E-02 0.600E-02 DAV: 6 -0.242908072654E+04 0.13744E-04 -0.46343E-04 2004 0.196E-02 0.382E-02 DAV: 7 -0.242908071487E+04 0.11674E-04 -0.90554E-05 1950 0.107E-02 0.247E-02 DAV: 8 -0.242908070825E+04 0.66221E-05 -0.39793E-05 1473 0.811E-03 300 F= -.24290807E+04 E0= -.24291645E+04 d E =-.376502E-02 trial-energy change: -0.003765 1 .order -0.003828 -0.004692 -0.002965 step: 0.5075(harm= 0.5075) dis= 0.03564 next Energy= -2429.083316 (dE=-0.637E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242905349262E+04 0.27222E-01 -0.17530E+01 1704 0.505E+00 0.878E-01 DAV: 2 -0.242908611442E+04 -0.32622E-01 -0.37020E-01 1896 0.662E-01 0.499E-01 DAV: 3 -0.242908405018E+04 0.20642E-02 -0.61115E-03 2067 0.104E-01 0.320E-01 DAV: 4 -0.242908416444E+04 -0.11426E-03 -0.81474E-03 2184 0.118E-01 0.281E-01 DAV: 5 -0.242908320844E+04 0.95600E-03 -0.72575E-03 2229 0.872E-02 0.115E-01 DAV: 6 -0.242908316392E+04 0.44519E-04 -0.16550E-03 2022 0.362E-02 0.663E-02 DAV: 7 -0.242908313099E+04 0.32930E-04 -0.27028E-04 2040 0.191E-02 0.427E-02 DAV: 8 -0.242908311369E+04 0.17302E-04 -0.12652E-04 2031 0.140E-02 0.234E-02 DAV: 9 -0.242908310744E+04 0.62533E-05 -0.42139E-05 1437 0.790E-03 301 F= -.24290831E+04 E0= -.24291674E+04 d E =-.616421E-02 curvature: -22.56 expect dE=-0.897E+00 dE for cont linesearch -0.254E-05 trial: gam= 1.00464 g(F)= 0.398E-01 g(S)= 0.000E+00 ort =-0.502E-03 (trialstep = 0.244E+00) search vector abs. value= 0.229E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242907207586E+04 0.11038E-01 -0.10664E+01 1704 0.394E+00 0.699E-01 DAV: 2 -0.242909194366E+04 -0.19868E-01 -0.22691E-01 1914 0.521E-01 0.393E-01 DAV: 3 -0.242909065326E+04 0.12904E-02 -0.55380E-03 2058 0.879E-02 0.264E-01 DAV: 4 -0.242909111943E+04 -0.46617E-03 -0.12513E-02 2409 0.964E-02 0.358E-01 DAV: 5 -0.242908983616E+04 0.12833E-02 -0.12150E-02 2319 0.821E-02 0.895E-02 DAV: 6 -0.242908993584E+04 -0.99689E-04 -0.12825E-03 1995 0.365E-02 0.543E-02 DAV: 7 -0.242908990689E+04 0.28958E-04 -0.21870E-04 2022 0.180E-02 0.327E-02 DAV: 8 -0.242908988916E+04 0.17724E-04 -0.75388E-05 2040 0.118E-02 0.184E-02 DAV: 9 -0.242908987758E+04 0.11577E-04 -0.27441E-05 1455 0.877E-03 0.116E-02 DAV: 10 -0.242908986724E+04 0.10347E-04 -0.14365E-05 1446 0.969E-03 0.856E-03 DAV: 11 -0.242908986222E+04 0.50165E-05 -0.18804E-05 1599 0.760E-03 302 F= -.24290899E+04 E0= -.24291725E+04 d E =-.675479E-02 trial-energy change: -0.006755 1 .order -0.006814 -0.009599 -0.004029 step: 0.4445(harm= 0.4213) dis= 0.03185 next Energy= -2429.091478 (dE=-0.837E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242907931742E+04 0.10550E-01 -0.71370E+00 1704 0.323E+00 0.570E-01 DAV: 2 -0.242909249997E+04 -0.13183E-01 -0.15122E-01 1923 0.426E-01 0.321E-01 DAV: 3 -0.242909162099E+04 0.87899E-03 -0.37265E-03 2076 0.725E-02 0.216E-01 DAV: 4 -0.242909190933E+04 -0.28834E-03 -0.84694E-03 2445 0.790E-02 0.290E-01 DAV: 5 -0.242909103377E+04 0.87556E-03 -0.77910E-03 2310 0.674E-02 0.676E-02 DAV: 6 -0.242909110840E+04 -0.74635E-04 -0.78812E-04 1995 0.295E-02 0.431E-02 DAV: 7 -0.242909108931E+04 0.19090E-04 -0.12851E-04 2031 0.145E-02 0.259E-02 DAV: 8 -0.242909107687E+04 0.12444E-04 -0.39690E-05 1806 0.913E-03 0.145E-02 DAV: 9 -0.242909106945E+04 0.74231E-05 -0.20681E-05 1401 0.756E-03 303 F= -.24290911E+04 E0= -.24291724E+04 d E =-.796201E-02 curvature: -12.08 expect dE=-0.342E+00 dE for cont linesearch -0.691E-04 trial: gam= 0.86596 g(F)= 0.283E-01 g(S)= 0.000E+00 ort =-0.362E-02 (trialstep = 0.284E+00) search vector abs. value= 0.174E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242907845452E+04 0.12622E-01 -0.10650E+01 1704 0.394E+00 0.698E-01 DAV: 2 -0.242909817775E+04 -0.19723E-01 -0.22491E-01 1914 0.517E-01 0.395E-01 DAV: 3 -0.242909693301E+04 0.12447E-02 -0.53296E-03 2076 0.862E-02 0.266E-01 DAV: 4 -0.242909699260E+04 -0.59593E-04 -0.83658E-03 2364 0.864E-02 0.261E-01 DAV: 5 -0.242909622368E+04 0.76891E-03 -0.59653E-03 2274 0.722E-02 0.783E-02 DAV: 6 -0.242909625381E+04 -0.30131E-04 -0.10667E-03 2013 0.318E-02 0.538E-02 DAV: 7 -0.242909622631E+04 0.27502E-04 -0.19012E-04 2031 0.159E-02 0.329E-02 DAV: 8 -0.242909621780E+04 0.85083E-05 -0.76687E-05 1959 0.109E-02 304 F= -.24290962E+04 E0= -.24291773E+04 d E =-.514836E-02 trial-energy change: -0.005148 1 .order -0.005218 -0.007152 -0.003284 step: 0.5975(harm= 0.5260) dis= 0.03850 next Energy= -2429.097931 (dE=-0.686E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242907552548E+04 0.20701E-01 -0.12891E+01 1704 0.433E+00 0.772E-01 DAV: 2 -0.242909949591E+04 -0.23970E-01 -0.27290E-01 1914 0.569E-01 0.433E-01 DAV: 3 -0.242909799675E+04 0.14992E-02 -0.61033E-03 2076 0.938E-02 0.287E-01 DAV: 4 -0.242909810924E+04 -0.11249E-03 -0.97396E-03 2346 0.962E-02 0.282E-01 DAV: 5 -0.242909719948E+04 0.90976E-03 -0.71022E-03 2256 0.779E-02 0.852E-02 DAV: 6 -0.242909723146E+04 -0.31978E-04 -0.12351E-03 2022 0.339E-02 0.588E-02 DAV: 7 -0.242909719972E+04 0.31741E-04 -0.22869E-04 2031 0.173E-02 0.366E-02 DAV: 8 -0.242909718876E+04 0.10964E-04 -0.93670E-05 2013 0.121E-02 0.202E-02 DAV: 9 -0.242909718355E+04 0.52089E-05 -0.28854E-05 1347 0.679E-03 305 F= -.24290972E+04 E0= -.24291783E+04 d E =-.611410E-02 curvature: -16.62 expect dE=-0.733E+00 dE for cont linesearch -0.227E-03 trial: gam= 1.50422 g(F)= 0.441E-01 g(S)= 0.000E+00 ort =-0.488E-02 (trialstep = 0.152E+00) search vector abs. value= 0.397E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242909064013E+04 0.65486E-02 -0.67549E+00 1704 0.313E+00 0.545E-01 DAV: 2 -0.242910316305E+04 -0.12523E-01 -0.14214E-01 1914 0.410E-01 0.318E-01 DAV: 3 -0.242910248592E+04 0.67713E-03 -0.44677E-03 2130 0.689E-02 0.228E-01 DAV: 4 -0.242910258165E+04 -0.95731E-04 -0.96011E-03 2490 0.679E-02 0.238E-01 DAV: 5 -0.242910200265E+04 0.57901E-03 -0.49027E-03 2274 0.603E-02 0.668E-02 DAV: 6 -0.242910202631E+04 -0.23661E-04 -0.69604E-04 2022 0.285E-02 0.398E-02 DAV: 7 -0.242910201161E+04 0.14699E-04 -0.10896E-04 1986 0.128E-02 0.249E-02 DAV: 8 -0.242910200702E+04 0.45899E-05 -0.45185E-05 1797 0.853E-03 306 F= -.24291020E+04 E0= -.24291835E+04 d E =-.482347E-02 trial-energy change: -0.004823 1 .order -0.004822 -0.005595 -0.004048 step: 0.5507(harm= 0.5507) dis= 0.05511 next Energy= -2429.107302 (dE=-0.101E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902772215E+04 0.74289E-01 -0.46228E+01 1704 0.820E+00 0.143E+00 DAV: 2 -0.242911396411E+04 -0.86242E-01 -0.97947E-01 1923 0.108E+00 0.832E-01 DAV: 3 -0.242910926386E+04 0.47003E-02 -0.32074E-02 2130 0.183E-01 0.603E-01 DAV: 4 -0.242910975010E+04 -0.48625E-03 -0.73525E-02 2490 0.177E-01 0.577E-01 DAV: 5 -0.242910592927E+04 0.38208E-02 -0.23614E-02 2193 0.151E-01 0.166E-01 DAV: 6 -0.242910610311E+04 -0.17384E-03 -0.43963E-03 2040 0.725E-02 0.113E-01 DAV: 7 -0.242910598531E+04 0.11779E-03 -0.92569E-04 2022 0.340E-02 0.646E-02 DAV: 8 -0.242910596529E+04 0.20027E-04 -0.28168E-04 2013 0.207E-02 0.359E-02 DAV: 9 -0.242910595340E+04 0.11882E-04 -0.74873E-05 1932 0.105E-02 0.200E-02 DAV: 10 -0.242910594761E+04 0.57898E-05 -0.37491E-05 1536 0.955E-03 307 F= -.24291059E+04 E0= -.24291887E+04 d E =-.876407E-02 curvature: -29.73 expect dE=-0.191E+01 dE for cont linesearch -0.334E-03 trial: gam= 1.32782 g(F)= 0.642E-01 g(S)= 0.000E+00 ort =-0.668E-02 (trialstep = 0.131E+00) search vector abs. value= 0.704E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242909734811E+04 0.86053E-02 -0.87952E+00 1704 0.358E+00 0.622E-01 DAV: 2 -0.242911357613E+04 -0.16228E-01 -0.18416E-01 1896 0.468E-01 0.356E-01 DAV: 3 -0.242911255872E+04 0.10174E-02 -0.32387E-03 2058 0.711E-02 0.228E-01 DAV: 4 -0.242911282751E+04 -0.26879E-03 -0.10229E-02 2265 0.879E-02 0.249E-01 DAV: 5 -0.242911208126E+04 0.74625E-03 -0.65432E-03 2319 0.599E-02 0.606E-02 DAV: 6 -0.242911213429E+04 -0.53031E-04 -0.47552E-04 1995 0.232E-02 0.403E-02 DAV: 7 -0.242911212264E+04 0.11659E-04 -0.12459E-04 2004 0.139E-02 0.236E-02 DAV: 8 -0.242911211871E+04 0.39267E-05 -0.36266E-05 1608 0.711E-03 308 F= -.24291121E+04 E0= -.24291951E+04 d E =-.617109E-02 trial-energy change: -0.006171 1 .order -0.006188 -0.007226 -0.005150 step: 0.4548(harm= 0.4548) dis= 0.05989 next Energy= -2429.118522 (dE=-0.126E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242902640458E+04 0.85718E-01 -0.54078E+01 1704 0.887E+00 0.155E+00 DAV: 2 -0.242912717570E+04 -0.10077E+00 -0.11429E+00 1887 0.116E+00 0.883E-01 DAV: 3 -0.242912077408E+04 0.64016E-02 -0.18799E-02 2058 0.176E-01 0.560E-01 DAV: 4 -0.242911989894E+04 0.87514E-03 -0.35754E-02 2139 0.208E-01 0.390E-01 DAV: 5 -0.242911840065E+04 0.14983E-02 -0.24592E-02 2229 0.125E-01 0.178E-01 DAV: 6 -0.242911824733E+04 0.15333E-03 -0.29256E-03 2004 0.529E-02 0.100E-01 DAV: 7 -0.242911817244E+04 0.74887E-04 -0.87729E-04 2022 0.364E-02 0.580E-02 DAV: 8 -0.242911815345E+04 0.18989E-04 -0.25461E-04 2031 0.176E-02 0.317E-02 DAV: 9 -0.242911814832E+04 0.51342E-05 -0.11069E-04 1653 0.110E-02 0.241E-02 DAV: 10 -0.242911813996E+04 0.83529E-05 -0.51614E-05 1464 0.862E-03 309 F= -.24291181E+04 E0= -.24292012E+04 d E =-.121923E-01 curvature: -28.96 expect dE=-0.171E+01 dE for cont linesearch -0.277E-04 trial: gam= 0.70676 g(F)= 0.592E-01 g(S)= 0.000E+00 ort =-0.260E-02 (trialstep = 0.196E+00) search vector abs. value= 0.357E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242910977834E+04 0.83700E-02 -0.10064E+01 1704 0.383E+00 0.688E-01 DAV: 2 -0.242912850292E+04 -0.18725E-01 -0.21372E-01 1905 0.506E-01 0.388E-01 DAV: 3 -0.242912735862E+04 0.11443E-02 -0.69125E-03 2112 0.883E-02 0.272E-01 DAV: 4 -0.242912772138E+04 -0.36277E-03 -0.14294E-02 2463 0.923E-02 0.348E-01 DAV: 5 -0.242912652896E+04 0.11924E-02 -0.11582E-02 2274 0.823E-02 0.793E-02 DAV: 6 -0.242912663928E+04 -0.11033E-03 -0.11576E-03 1986 0.354E-02 0.552E-02 DAV: 7 -0.242912661197E+04 0.27314E-04 -0.18478E-04 2031 0.165E-02 0.340E-02 DAV: 8 -0.242912659981E+04 0.12161E-04 -0.83913E-05 2004 0.112E-02 0.181E-02 DAV: 9 -0.242912659387E+04 0.59344E-05 -0.22222E-05 1401 0.708E-03 310 F= -.24291266E+04 E0= -.24292086E+04 d E =-.845391E-02 trial-energy change: -0.008454 1 .order -0.008422 -0.011215 -0.005628 step: 0.3925(harm= 0.3925) dis= 0.03495 next Energy= -2429.129397 (dE=-0.113E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242911252928E+04 0.14071E-01 -0.10217E+01 1704 0.386E+00 0.695E-01 DAV: 2 -0.242913157686E+04 -0.19048E-01 -0.21756E-01 1914 0.510E-01 0.390E-01 DAV: 3 -0.242913038205E+04 0.11948E-02 -0.64457E-03 2085 0.883E-02 0.269E-01 DAV: 4 -0.242913079710E+04 -0.41505E-03 -0.13908E-02 2481 0.948E-02 0.350E-01 DAV: 5 -0.242912956719E+04 0.12299E-02 -0.11871E-02 2292 0.827E-02 0.844E-02 DAV: 6 -0.242912967002E+04 -0.10283E-03 -0.11887E-03 2004 0.358E-02 0.568E-02 DAV: 7 -0.242912964051E+04 0.29507E-04 -0.18987E-04 2031 0.170E-02 0.351E-02 DAV: 8 -0.242912962584E+04 0.14671E-04 -0.87518E-05 2013 0.118E-02 0.185E-02 DAV: 9 -0.242912961819E+04 0.76578E-05 -0.23534E-05 1419 0.781E-03 311 F= -.24291296E+04 E0= -.24292103E+04 d E =-.114782E-01 curvature: -12.22 expect dE=-0.356E+00 dE for cont linesearch -0.120E-04 trial: gam= 0.48553 g(F)= 0.291E-01 g(S)= 0.000E+00 ort = 0.187E-02 (trialstep = 0.235E+00) search vector abs. value= 0.873E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242912920866E+04 0.41719E-03 -0.34495E+00 1704 0.225E+00 0.418E-01 DAV: 2 -0.242913569734E+04 -0.64887E-02 -0.74360E-02 1950 0.300E-01 0.234E-01 DAV: 3 -0.242913529179E+04 0.40555E-03 -0.21145E-03 2103 0.551E-02 0.162E-01 DAV: 4 -0.242913519602E+04 0.95779E-04 -0.19603E-03 2220 0.493E-02 0.127E-01 DAV: 5 -0.242913501361E+04 0.18241E-03 -0.13341E-03 2040 0.432E-02 0.435E-02 DAV: 6 -0.242913501868E+04 -0.50685E-05 -0.45473E-04 1977 0.194E-02 0.336E-02 DAV: 7 -0.242913500646E+04 0.12217E-04 -0.69380E-05 1698 0.963E-03 0.183E-02 DAV: 8 -0.242913500365E+04 0.28112E-05 -0.23413E-05 1374 0.658E-03 312 F= -.24291350E+04 E0= -.24292158E+04 d E =-.538546E-02 trial-energy change: -0.005385 1 .order -0.005372 -0.007058 -0.003685 step: 0.4915(harm= 0.4915) dis= 0.02291 next Energy= -2429.137003 (dE=-0.738E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242913000995E+04 0.49965E-02 -0.41151E+00 1704 0.245E+00 0.457E-01 DAV: 2 -0.242913774938E+04 -0.77394E-02 -0.88799E-02 1950 0.327E-01 0.255E-01 DAV: 3 -0.242913726658E+04 0.48280E-03 -0.25205E-03 2103 0.604E-02 0.176E-01 DAV: 4 -0.242913717270E+04 0.93874E-04 -0.26065E-03 2193 0.550E-02 0.142E-01 DAV: 5 -0.242913695482E+04 0.21789E-03 -0.19811E-03 2067 0.492E-02 0.627E-02 DAV: 6 -0.242913693967E+04 0.15147E-04 -0.69474E-04 2031 0.226E-02 0.354E-02 DAV: 7 -0.242913692737E+04 0.12297E-04 -0.71666E-05 1860 0.111E-02 0.206E-02 DAV: 8 -0.242913692280E+04 0.45757E-05 -0.33452E-05 1662 0.799E-03 313 F= -.24291369E+04 E0= -.24292181E+04 d E =-.730461E-02 curvature: -7.14 expect dE=-0.170E+00 dE for cont linesearch -0.130E-05 trial: gam= 0.93296 g(F)= 0.239E-01 g(S)= 0.000E+00 ort =-0.399E-03 (trialstep = 0.286E+00) search vector abs. value= 0.783E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242913468409E+04 0.22433E-02 -0.43864E+00 1704 0.253E+00 0.463E-01 DAV: 2 -0.242914282497E+04 -0.81409E-02 -0.93077E-02 1941 0.335E-01 0.260E-01 DAV: 3 -0.242914234027E+04 0.48470E-03 -0.24913E-03 2103 0.574E-02 0.176E-01 DAV: 4 -0.242914247760E+04 -0.13733E-03 -0.60595E-03 2418 0.591E-02 0.194E-01 DAV: 5 -0.242914206286E+04 0.41474E-03 -0.35701E-03 2283 0.481E-02 0.497E-02 DAV: 6 -0.242914208754E+04 -0.24678E-04 -0.45288E-04 2022 0.218E-02 0.346E-02 DAV: 7 -0.242914207550E+04 0.12044E-04 -0.79273E-05 1923 0.112E-02 0.206E-02 DAV: 8 -0.242914207190E+04 0.35946E-05 -0.25538E-05 1500 0.702E-03 314 F= -.24291421E+04 E0= -.24292237E+04 d E =-.514911E-02 trial-energy change: -0.005149 1 .order -0.005194 -0.006723 -0.003665 step: 0.7278(harm= 0.6292) dis= 0.03497 next Energy= -2429.144734 (dE=-0.781E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242912631080E+04 0.15765E-01 -0.10437E+01 1704 0.390E+00 0.715E-01 DAV: 2 -0.242914567997E+04 -0.19369E-01 -0.22172E-01 1941 0.517E-01 0.402E-01 DAV: 3 -0.242914450507E+04 0.11749E-02 -0.59174E-03 2094 0.891E-02 0.271E-01 DAV: 4 -0.242914477420E+04 -0.26913E-03 -0.13748E-02 2391 0.904E-02 0.287E-01 DAV: 5 -0.242914383152E+04 0.94268E-03 -0.74765E-03 2256 0.731E-02 0.708E-02 DAV: 6 -0.242914389386E+04 -0.62342E-04 -0.99500E-04 2022 0.330E-02 0.541E-02 DAV: 7 -0.242914386428E+04 0.29581E-04 -0.19720E-04 2022 0.170E-02 0.319E-02 DAV: 8 -0.242914385674E+04 0.75460E-05 -0.63065E-05 1986 0.104E-02 315 F= -.24291439E+04 E0= -.24292262E+04 d E =-.693394E-02 curvature: -9.62 expect dE=-0.455E+00 dE for cont linesearch -0.208E-03 trial: gam= 1.97297 g(F)= 0.473E-01 g(S)= 0.000E+00 ort =-0.412E-02 (trialstep = 0.952E-01) search vector abs. value= 0.308E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242914389976E+04 -0.35474E-04 -0.18933E+00 1704 0.166E+00 0.297E-01 DAV: 2 -0.242914743655E+04 -0.35368E-02 -0.39798E-02 1914 0.218E-01 0.168E-01 DAV: 3 -0.242914723132E+04 0.20523E-03 -0.67396E-04 2067 0.331E-02 0.106E-01 DAV: 4 -0.242914728159E+04 -0.50270E-04 -0.18570E-03 2220 0.400E-02 0.108E-01 DAV: 5 -0.242914715043E+04 0.13116E-03 -0.12869E-03 2301 0.258E-02 0.297E-02 DAV: 6 -0.242914715814E+04 -0.77084E-05 -0.91787E-05 1905 0.103E-02 316 F= -.24291472E+04 E0= -.24292294E+04 d E =-.330140E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003301 1 .order -0.003329 -0.003729 -0.002930 step: 0.3810(harm= 0.4445) dis= 0.03524 next Energy= -2429.152557 (dE=-0.870E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242912393093E+04 0.23219E-01 -0.17027E+01 1704 0.499E+00 0.894E-01 DAV: 2 -0.242915558568E+04 -0.31655E-01 -0.35792E-01 1905 0.655E-01 0.503E-01 DAV: 3 -0.242915369663E+04 0.18890E-02 -0.61078E-03 2067 0.100E-01 0.319E-01 DAV: 4 -0.242915396961E+04 -0.27297E-03 -0.15743E-02 2184 0.122E-01 0.288E-01 DAV: 5 -0.242915297087E+04 0.99874E-03 -0.98191E-03 2265 0.768E-02 0.868E-02 DAV: 6 -0.242915300742E+04 -0.36549E-04 -0.73818E-04 1977 0.306E-02 0.602E-02 DAV: 7 -0.242915298302E+04 0.24393E-04 -0.23513E-04 2058 0.191E-02 0.374E-02 DAV: 8 -0.242915297035E+04 0.12672E-04 -0.89873E-05 2004 0.123E-02 0.182E-02 DAV: 9 -0.242915296822E+04 0.21288E-05 -0.32654E-05 1428 0.720E-03 317 F= -.24291530E+04 E0= -.24292349E+04 d E =-.911149E-02 curvature: -16.90 expect dE=-0.735E+00 dE for cont linesearch -0.454E-03 ZBRENT: extrapolating opt : 0.5009 next Energy= -2429.153513 (dE=-0.966E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242914838293E+04 0.45874E-02 -0.29997E+00 1704 0.209E+00 0.373E-01 DAV: 2 -0.242915393241E+04 -0.55495E-02 -0.62713E-02 1914 0.274E-01 0.212E-01 DAV: 3 -0.242915359181E+04 0.34060E-03 -0.10853E-03 2067 0.421E-02 0.135E-01 DAV: 4 -0.242915365504E+04 -0.63229E-04 -0.27931E-03 2220 0.502E-02 0.132E-01 DAV: 5 -0.242915345310E+04 0.20194E-03 -0.19661E-03 2301 0.330E-02 0.381E-02 DAV: 6 -0.242915346250E+04 -0.94037E-05 -0.15840E-04 1959 0.132E-02 0.259E-02 DAV: 7 -0.242915345681E+04 0.56854E-05 -0.41094E-05 1581 0.809E-03 318 F= -.24291535E+04 E0= -.24292351E+04 d E =-.960008E-02 curvature: -20.31 expect dE=-0.117E+01 dE for cont linesearch -0.171E-04 trial: gam= 0.75907 g(F)= 0.577E-01 g(S)= 0.000E+00 ort =-0.161E-02 (trialstep = 0.176E+00) search vector abs. value= 0.183E+01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242915465928E+04 -0.11968E-02 -0.38953E+00 1704 0.239E+00 0.460E-01 DAV: 2 -0.242916198449E+04 -0.73252E-02 -0.84458E-02 1968 0.321E-01 0.248E-01 DAV: 3 -0.242916149801E+04 0.48649E-03 -0.20000E-03 2103 0.583E-02 0.164E-01 DAV: 4 -0.242916151460E+04 -0.16596E-04 -0.23852E-03 2202 0.581E-02 0.148E-01 DAV: 5 -0.242916125772E+04 0.25688E-03 -0.22842E-03 2112 0.480E-02 0.621E-02 DAV: 6 -0.242916124199E+04 0.15725E-04 -0.66187E-04 2022 0.221E-02 0.369E-02 DAV: 7 -0.242916122980E+04 0.12197E-04 -0.84702E-05 1941 0.115E-02 0.222E-02 DAV: 8 -0.242916122455E+04 0.52462E-05 -0.32942E-05 1590 0.800E-03 319 F= -.24291612E+04 E0= -.24292422E+04 d E =-.776774E-02 trial-energy change: -0.007768 1 .order -0.007804 -0.009954 -0.005653 step: 0.4082(harm= 0.4082) dis= 0.02662 next Energy= -2429.164975 (dE=-0.115E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242915362264E+04 0.76072E-02 -0.67213E+00 1704 0.314E+00 0.603E-01 DAV: 2 -0.242916619158E+04 -0.12569E-01 -0.14538E-01 1968 0.421E-01 0.326E-01 DAV: 3 -0.242916531389E+04 0.87769E-03 -0.34519E-03 2103 0.764E-02 0.213E-01 DAV: 4 -0.242916530570E+04 0.81908E-05 -0.38533E-03 2193 0.763E-02 0.185E-01 DAV: 5 -0.242916488807E+04 0.41763E-03 -0.33501E-03 2121 0.612E-02 0.749E-02 DAV: 6 -0.242916486538E+04 0.22687E-04 -0.10373E-03 2004 0.283E-02 0.483E-02 DAV: 7 -0.242916484325E+04 0.22126E-04 -0.15538E-04 2040 0.150E-02 0.294E-02 DAV: 8 -0.242916483342E+04 0.98357E-05 -0.64851E-05 2004 0.106E-02 320 F= -.24291648E+04 E0= -.24292448E+04 d E =-.113766E-01 curvature: -6.62 expect dE=-0.177E+00 dE for cont linesearch -0.838E-06 trial: gam= 0.51302 g(F)= 0.268E-01 g(S)= 0.000E+00 ort = 0.481E-03 (trialstep = 0.223E+00) search vector abs. value= 0.509E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242916685387E+04 -0.20106E-02 -0.16755E+00 1704 0.157E+00 0.305E-01 DAV: 2 -0.242917000446E+04 -0.31506E-02 -0.36290E-02 1959 0.210E-01 0.164E-01 DAV: 3 -0.242916979797E+04 0.20649E-03 -0.95448E-04 2085 0.368E-02 0.107E-01 DAV: 4 -0.242916984123E+04 -0.43262E-04 -0.19889E-03 2319 0.381E-02 0.111E-01 DAV: 5 -0.242916971556E+04 0.12566E-03 -0.14675E-03 2292 0.291E-02 0.381E-02 DAV: 6 -0.242916971633E+04 -0.76537E-06 -0.20402E-04 2013 0.131E-02 0.227E-02 DAV: 7 -0.242916971175E+04 0.45799E-05 -0.35291E-05 1446 0.760E-03 321 F= -.24291697E+04 E0= -.24292500E+04 d E =-.487833E-02 trial-energy change: -0.004878 1 .order -0.004872 -0.006014 -0.003730 step: 0.5865(harm= 0.5865) dis= 0.02204 next Energy= -2429.172750 (dE=-0.792E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242916520301E+04 0.45133E-02 -0.44662E+00 1704 0.256E+00 0.499E-01 DAV: 2 -0.242917357495E+04 -0.83719E-02 -0.96818E-02 1959 0.343E-01 0.270E-01 DAV: 3 -0.242917301956E+04 0.55539E-03 -0.28859E-03 2094 0.628E-02 0.180E-01 DAV: 4 -0.242917305472E+04 -0.35162E-04 -0.48298E-03 2319 0.608E-02 0.171E-01 DAV: 5 -0.242917276021E+04 0.29451E-03 -0.33496E-03 2247 0.484E-02 0.614E-02 DAV: 6 -0.242917275851E+04 0.16969E-05 -0.62099E-04 2040 0.225E-02 0.394E-02 DAV: 7 -0.242917274315E+04 0.15366E-04 -0.10742E-04 1968 0.127E-02 0.230E-02 DAV: 8 -0.242917273953E+04 0.36179E-05 -0.44910E-05 1851 0.855E-03 322 F= -.24291727E+04 E0= -.24292538E+04 d E =-.790611E-02 curvature: -5.53 expect dE=-0.147E+00 dE for cont linesearch -0.533E-08 trial: gam= 1.01887 g(F)= 0.266E-01 g(S)= 0.000E+00 ort =-0.222E-04 (trialstep = 0.271E+00) search vector abs. value= 0.555E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242917362773E+04 -0.88459E-03 -0.27092E+00 1704 0.199E+00 0.390E-01 DAV: 2 -0.242917864381E+04 -0.50161E-02 -0.58656E-02 1995 0.268E-01 0.209E-01 DAV: 3 -0.242917830322E+04 0.34059E-03 -0.16471E-03 2094 0.501E-02 0.135E-01 DAV: 4 -0.242917828024E+04 0.22977E-04 -0.16117E-03 2103 0.471E-02 0.105E-01 DAV: 5 -0.242917815939E+04 0.12085E-03 -0.10966E-03 2058 0.365E-02 0.454E-02 DAV: 6 -0.242917815183E+04 0.75571E-05 -0.40943E-04 2022 0.173E-02 0.321E-02 DAV: 7 -0.242917814301E+04 0.88228E-05 -0.78061E-05 1608 0.896E-03 323 F= -.24291781E+04 E0= -.24292595E+04 d E =-.540348E-02 trial-energy change: -0.005403 1 .order -0.005382 -0.007201 -0.003563 step: 0.5365(harm= 0.5365) dis= 0.02134 next Energy= -2429.179867 (dE=-0.713E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242917554026E+04 0.26116E-02 -0.25995E+00 1704 0.195E+00 0.385E-01 DAV: 2 -0.242918039657E+04 -0.48563E-02 -0.56512E-02 1995 0.263E-01 0.205E-01 DAV: 3 -0.242918006945E+04 0.32712E-03 -0.15051E-03 2085 0.486E-02 0.132E-01 DAV: 4 -0.242918005259E+04 0.16858E-04 -0.17471E-03 2130 0.464E-02 0.102E-01 DAV: 5 -0.242917992342E+04 0.12917E-03 -0.10280E-03 2058 0.342E-02 0.320E-02 DAV: 6 -0.242917992310E+04 0.31950E-06 -0.17794E-04 2013 0.150E-02 0.256E-02 DAV: 7 -0.242917991764E+04 0.54631E-05 -0.49798E-05 1653 0.884E-03 324 F= -.24291799E+04 E0= -.24292615E+04 d E =-.717811E-02 curvature: -5.60 expect dE=-0.126E+00 dE for cont linesearch -0.944E-07 trial: gam= 0.79834 g(F)= 0.225E-01 g(S)= 0.000E+00 ort = 0.967E-04 (trialstep = 0.324E+00) search vector abs. value= 0.376E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242918056167E+04 -0.63857E-03 -0.26574E+00 1704 0.197E+00 0.393E-01 DAV: 2 -0.242918561212E+04 -0.50505E-02 -0.58930E-02 1995 0.268E-01 0.207E-01 DAV: 3 -0.242918524206E+04 0.37006E-03 -0.14603E-03 2076 0.488E-02 0.130E-01 DAV: 4 -0.242918517001E+04 0.72056E-04 -0.16099E-03 2040 0.454E-02 0.790E-02 DAV: 5 -0.242918512640E+04 0.43611E-04 -0.12737E-03 2130 0.314E-02 0.514E-02 DAV: 6 -0.242918510254E+04 0.23853E-04 -0.33868E-04 2085 0.155E-02 0.281E-02 DAV: 7 -0.242918509671E+04 0.58370E-05 -0.65218E-05 1689 0.912E-03 325 F= -.24291851E+04 E0= -.24292661E+04 d E =-.517907E-02 trial-energy change: -0.005179 1 .order -0.005190 -0.007310 -0.003070 step: 0.5588(harm= 0.5588) dis= 0.01665 next Energy= -2429.186219 (dE=-0.630E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242918378776E+04 0.13148E-02 -0.13933E+00 1704 0.143E+00 0.287E-01 DAV: 2 -0.242918645193E+04 -0.26642E-02 -0.31088E-02 1995 0.195E-01 0.152E-01 DAV: 3 -0.242918626921E+04 0.18272E-03 -0.11309E-03 2076 0.379E-02 0.103E-01 DAV: 4 -0.242918629892E+04 -0.29715E-04 -0.21436E-03 2391 0.363E-02 0.118E-01 DAV: 5 -0.242918617270E+04 0.12622E-03 -0.17487E-03 2310 0.304E-02 0.431E-02 DAV: 6 -0.242918616610E+04 0.66040E-05 -0.26916E-04 2040 0.154E-02 0.217E-02 DAV: 7 -0.242918616202E+04 0.40778E-05 -0.47856E-05 1599 0.807E-03 326 F= -.24291862E+04 E0= -.24292665E+04 d E =-.624438E-02 curvature: -4.66 expect dE=-0.105E+00 dE for cont linesearch -0.428E-06 trial: gam= 1.01862 g(F)= 0.224E-01 g(S)= 0.000E+00 ort =-0.186E-03 (trialstep = 0.338E+00) search vector abs. value= 0.412E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242918642394E+04 -0.25784E-03 -0.30561E+00 1704 0.212E+00 0.406E-01 DAV: 2 -0.242919227462E+04 -0.58507E-02 -0.66918E-02 1986 0.284E-01 0.224E-01 DAV: 3 -0.242919192003E+04 0.35459E-03 -0.21641E-03 2103 0.524E-02 0.151E-01 DAV: 4 -0.242919191179E+04 0.82436E-05 -0.31033E-03 2256 0.493E-02 0.132E-01 DAV: 5 -0.242919178448E+04 0.12731E-03 -0.26719E-03 2238 0.420E-02 0.702E-02 DAV: 6 -0.242919174902E+04 0.35460E-04 -0.62687E-04 2058 0.209E-02 0.315E-02 DAV: 7 -0.242919174294E+04 0.60794E-05 -0.75559E-05 1869 0.107E-02 327 F= -.24291917E+04 E0= -.24292721E+04 d E =-.558092E-02 trial-energy change: -0.005581 1 .order -0.005562 -0.007532 -0.003593 step: 0.6472(harm= 0.6472) dis= 0.02283 next Energy= -2429.193363 (dE=-0.720E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242918886657E+04 0.28825E-02 -0.25410E+00 1704 0.193E+00 0.373E-01 DAV: 2 -0.242919377493E+04 -0.49084E-02 -0.55861E-02 1986 0.260E-01 0.205E-01 DAV: 3 -0.242919348129E+04 0.29364E-03 -0.16006E-03 2103 0.479E-02 0.136E-01 DAV: 4 -0.242919345460E+04 0.26688E-04 -0.18180E-03 2157 0.445E-02 0.107E-01 DAV: 5 -0.242919335267E+04 0.10193E-03 -0.13649E-03 2112 0.357E-02 0.442E-02 DAV: 6 -0.242919334605E+04 0.66241E-05 -0.33893E-04 2013 0.163E-02 0.300E-02 DAV: 7 -0.242919333809E+04 0.79575E-05 -0.61536E-05 1617 0.911E-03 328 F= -.24291933E+04 E0= -.24292738E+04 d E =-.717607E-02 curvature: -6.00 expect dE=-0.152E+00 dE for cont linesearch -0.261E-05 trial: gam= 1.11948 g(F)= 0.254E-01 g(S)= 0.000E+00 ort =-0.424E-03 (trialstep = 0.305E+00) search vector abs. value= 0.541E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242919291295E+04 0.43309E-03 -0.33453E+00 1704 0.221E+00 0.433E-01 DAV: 2 -0.242919929139E+04 -0.63784E-02 -0.73208E-02 1986 0.299E-01 0.229E-01 DAV: 3 -0.242919885725E+04 0.43414E-03 -0.13808E-03 2085 0.508E-02 0.142E-01 DAV: 4 -0.242919882545E+04 0.31795E-04 -0.24403E-03 2112 0.594E-02 0.103E-01 DAV: 5 -0.242919873225E+04 0.93201E-04 -0.19433E-03 2238 0.348E-02 0.537E-02 DAV: 6 -0.242919871640E+04 0.15854E-04 -0.24032E-04 2040 0.146E-02 0.333E-02 DAV: 7 -0.242919870874E+04 0.76582E-05 -0.70153E-05 1878 0.101E-02 329 F= -.24291987E+04 E0= -.24292798E+04 d E =-.537065E-02 trial-energy change: -0.005371 1 .order -0.005330 -0.007607 -0.003053 step: 0.4929(harm= 0.5092) dis= 0.01953 next Energy= -2429.199660 (dE=-0.632E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242919749915E+04 0.12172E-02 -0.12724E+00 1704 0.137E+00 0.269E-01 DAV: 2 -0.242919994742E+04 -0.24483E-02 -0.28029E-02 1986 0.185E-01 0.141E-01 DAV: 3 -0.242919978395E+04 0.16347E-03 -0.56861E-04 2094 0.323E-02 0.891E-02 DAV: 4 -0.242919981097E+04 -0.27019E-04 -0.10626E-03 2184 0.374E-02 0.826E-02 DAV: 5 -0.242919972518E+04 0.85789E-04 -0.89231E-04 2202 0.255E-02 0.330E-02 DAV: 6 -0.242919972174E+04 0.34360E-05 -0.13700E-04 1941 0.107E-02 0.224E-02 DAV: 7 -0.242919971702E+04 0.47217E-05 -0.29352E-05 1239 0.672E-03 330 F= -.24291997E+04 E0= -.24292813E+04 d E =-.637893E-02 curvature: -5.49 expect dE=-0.986E-01 dE for cont linesearch -0.484E-05 trial: gam= 0.60474 g(F)= 0.180E-01 g(S)= 0.000E+00 ort = 0.691E-03 (trialstep = 0.343E+00) search vector abs. value= 0.217E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242920050679E+04 -0.78505E-03 -0.18780E+00 1704 0.166E+00 0.334E-01 DAV: 2 -0.242920427893E+04 -0.37721E-02 -0.43662E-02 2022 0.230E-01 0.178E-01 DAV: 3 -0.242920404992E+04 0.22901E-03 -0.21297E-03 2103 0.477E-02 0.132E-01 DAV: 4 -0.242920400317E+04 0.46747E-04 -0.27869E-03 2364 0.418E-02 0.121E-01 DAV: 5 -0.242920388259E+04 0.12058E-03 -0.18799E-03 2193 0.369E-02 0.545E-02 DAV: 6 -0.242920386100E+04 0.21592E-04 -0.47788E-04 2058 0.189E-02 0.247E-02 DAV: 7 -0.242920385713E+04 0.38654E-05 -0.57411E-05 1878 0.988E-03 331 F= -.24292039E+04 E0= -.24292852E+04 d E =-.414011E-02 trial-energy change: -0.004140 1 .order -0.004138 -0.006296 -0.001980 step: 0.4997(harm= 0.4997) dis= 0.00944 next Energy= -2429.204309 (dE=-0.459E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242920358462E+04 0.27637E-03 -0.39541E-01 1716 0.760E-01 0.156E-01 DAV: 2 -0.242920439225E+04 -0.80762E-03 -0.92677E-03 2022 0.106E-01 0.812E-02 DAV: 3 -0.242920434195E+04 0.50295E-04 -0.36639E-04 2103 0.215E-02 0.578E-02 DAV: 4 -0.242920433834E+04 0.36138E-05 -0.54241E-04 2256 0.196E-02 0.556E-02 DAV: 5 -0.242920430796E+04 0.30381E-04 -0.39774E-04 2157 0.174E-02 0.250E-02 DAV: 6 -0.242920430364E+04 0.43180E-05 -0.10075E-04 1725 0.883E-03 0.119E-02 DAV: 7 -0.242920430213E+04 0.15096E-05 -0.11738E-05 1113 0.495E-03 332 F= -.24292043E+04 E0= -.24292854E+04 d E =-.458511E-02 curvature: -2.95 expect dE=-0.409E-01 dE for cont linesearch -0.971E-10 trial: gam= 0.83088 g(F)= 0.139E-01 g(S)= 0.000E+00 ort =-0.267E-05 (trialstep = 0.374E+00) search vector abs. value= 0.164E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242920528662E+04 -0.98298E-03 -0.16076E+00 1704 0.153E+00 0.308E-01 DAV: 2 -0.242920848521E+04 -0.31986E-02 -0.37273E-02 1995 0.213E-01 0.173E-01 DAV: 3 -0.242920828740E+04 0.19780E-03 -0.23397E-03 2112 0.480E-02 0.127E-01 DAV: 4 -0.242920813866E+04 0.14874E-03 -0.13002E-03 2121 0.340E-02 0.798E-02 DAV: 5 -0.242920811335E+04 0.25309E-04 -0.82687E-04 2040 0.310E-02 0.420E-02 DAV: 6 -0.242920810254E+04 0.10812E-04 -0.29719E-04 2022 0.150E-02 0.241E-02 DAV: 7 -0.242920809676E+04 0.57819E-05 -0.41879E-05 1446 0.806E-03 333 F= -.24292081E+04 E0= -.24292890E+04 d E =-.379463E-02 trial-energy change: -0.003795 1 .order -0.003797 -0.005187 -0.002407 step: 0.6978(harm= 0.6978) dis= 0.01361 next Energy= -2429.209142 (dE=-0.484E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242920699017E+04 0.11124E-02 -0.12060E+00 1704 0.133E+00 0.268E-01 DAV: 2 -0.242920941829E+04 -0.24281E-02 -0.28127E-02 1995 0.185E-01 0.150E-01 DAV: 3 -0.242920926951E+04 0.14878E-03 -0.16724E-03 2112 0.415E-02 0.109E-01 DAV: 4 -0.242920916064E+04 0.10888E-03 -0.91193E-04 2112 0.297E-02 0.678E-02 DAV: 5 -0.242920913304E+04 0.27597E-04 -0.47935E-04 2031 0.261E-02 0.225E-02 DAV: 6 -0.242920913363E+04 -0.58956E-06 -0.12499E-04 1995 0.118E-02 0.196E-02 DAV: 7 -0.242920912984E+04 0.37916E-05 -0.33956E-05 1149 0.667E-03 334 F= -.24292091E+04 E0= -.24292898E+04 d E =-.482771E-02 curvature: -4.11 expect dE=-0.754E-01 dE for cont linesearch -0.144E-06 trial: gam= 1.30676 g(F)= 0.183E-01 g(S)= 0.000E+00 ort =-0.756E-04 (trialstep = 0.241E+00) search vector abs. value= 0.297E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242921045210E+04 -0.13185E-02 -0.12413E+00 1704 0.135E+00 0.266E-01 DAV: 2 -0.242921289947E+04 -0.24474E-02 -0.28286E-02 1995 0.184E-01 0.144E-01 DAV: 3 -0.242921277733E+04 0.12214E-03 -0.17671E-03 2184 0.386E-02 0.114E-01 DAV: 4 -0.242921272566E+04 0.51674E-04 -0.21618E-03 2319 0.321E-02 0.939E-02 DAV: 5 -0.242921266331E+04 0.62352E-04 -0.90614E-04 2094 0.290E-02 0.357E-02 DAV: 6 -0.242921265461E+04 0.86973E-05 -0.22122E-04 2031 0.147E-02 0.199E-02 DAV: 7 -0.242921265068E+04 0.39281E-05 -0.26612E-05 1428 0.731E-03 335 F= -.24292127E+04 E0= -.24292938E+04 d E =-.352084E-02 trial-energy change: -0.003521 1 .order -0.003519 -0.004401 -0.002637 step: 0.6020(harm= 0.6020) dis= 0.01714 next Energy= -2429.214620 (dE=-0.549E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242920971461E+04 0.29400E-02 -0.27739E+00 1704 0.202E+00 0.400E-01 DAV: 2 -0.242921518172E+04 -0.54671E-02 -0.63553E-02 1995 0.276E-01 0.218E-01 DAV: 3 -0.242921492757E+04 0.25415E-03 -0.47541E-03 2220 0.606E-02 0.182E-01 DAV: 4 -0.242921474127E+04 0.18631E-03 -0.50687E-03 2292 0.484E-02 0.136E-01 DAV: 5 -0.242921462497E+04 0.11630E-03 -0.18914E-03 2076 0.442E-02 0.569E-02 DAV: 6 -0.242921459481E+04 0.30161E-04 -0.53868E-04 2076 0.232E-02 0.300E-02 DAV: 7 -0.242921458605E+04 0.87588E-05 -0.68172E-05 1950 0.114E-02 336 F= -.24292146E+04 E0= -.24292964E+04 d E =-.545621E-02 curvature: -4.91 expect dE=-0.820E-01 dE for cont linesearch -0.640E-07 trial: gam= 0.88572 g(F)= 0.167E-01 g(S)= 0.000E+00 ort =-0.623E-04 (trialstep = 0.313E+00) search vector abs. value= 0.250E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242921469270E+04 -0.97895E-04 -0.19420E+00 1704 0.168E+00 0.325E-01 DAV: 2 -0.242921857927E+04 -0.38866E-02 -0.44662E-02 1995 0.231E-01 0.173E-01 DAV: 3 -0.242921832077E+04 0.25850E-03 -0.12129E-03 2085 0.408E-02 0.115E-01 DAV: 4 -0.242921833939E+04 -0.18619E-04 -0.22651E-03 2283 0.391E-02 0.117E-01 DAV: 5 -0.242921822673E+04 0.11266E-03 -0.19879E-03 2247 0.320E-02 0.522E-02 DAV: 6 -0.242921821077E+04 0.15961E-04 -0.28962E-04 2013 0.158E-02 0.245E-02 DAV: 7 -0.242921820688E+04 0.38892E-05 -0.42719E-05 1608 0.851E-03 337 F= -.24292182E+04 E0= -.24293001E+04 d E =-.362083E-02 trial-energy change: -0.003621 1 .order -0.003635 -0.005221 -0.002048 step: 0.5157(harm= 0.5157) dis= 0.01049 next Energy= -2429.218882 (dE=-0.430E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242921741359E+04 0.79718E-03 -0.80929E-01 1704 0.108E+00 0.211E-01 DAV: 2 -0.242921904501E+04 -0.16314E-02 -0.18682E-02 1995 0.149E-01 0.112E-01 DAV: 3 -0.242921893898E+04 0.10603E-03 -0.48310E-04 2103 0.264E-02 0.737E-02 DAV: 4 -0.242921893802E+04 0.96197E-06 -0.76798E-04 2238 0.247E-02 0.671E-02 DAV: 5 -0.242921889685E+04 0.41174E-04 -0.61980E-04 2211 0.198E-02 0.290E-02 DAV: 6 -0.242921889315E+04 0.36926E-05 -0.11067E-04 1743 0.947E-03 0.162E-02 DAV: 7 -0.242921889095E+04 0.22078E-05 -0.17157E-05 1122 0.540E-03 338 F= -.24292189E+04 E0= -.24293007E+04 d E =-.430489E-02 curvature: -3.87 expect dE=-0.557E-01 dE for cont linesearch -0.864E-07 trial: gam= 0.83371 g(F)= 0.144E-01 g(S)= 0.000E+00 ort = 0.747E-04 (trialstep = 0.354E+00) search vector abs. value= 0.188E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242921929408E+04 -0.40093E-03 -0.18629E+00 1704 0.165E+00 0.327E-01 DAV: 2 -0.242922295856E+04 -0.36645E-02 -0.42861E-02 1986 0.227E-01 0.177E-01 DAV: 3 -0.242922280339E+04 0.15517E-03 -0.31770E-03 2193 0.513E-02 0.147E-01 DAV: 4 -0.242922263933E+04 0.16406E-03 -0.27223E-03 2265 0.405E-02 0.108E-01 DAV: 5 -0.242922256053E+04 0.78797E-04 -0.14395E-03 2076 0.367E-02 0.472E-02 DAV: 6 -0.242922254520E+04 0.15331E-04 -0.40078E-04 2076 0.185E-02 0.244E-02 DAV: 7 -0.242922253956E+04 0.56400E-05 -0.48214E-05 1761 0.911E-03 339 F= -.24292225E+04 E0= -.24293038E+04 d E =-.364862E-02 trial-energy change: -0.003649 1 .order -0.003660 -0.005116 -0.002204 step: 0.6217(harm= 0.6217) dis= 0.01113 next Energy= -2429.223385 (dE=-0.449E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242922147893E+04 0.10663E-02 -0.10676E+00 1704 0.125E+00 0.250E-01 DAV: 2 -0.242922359938E+04 -0.21205E-02 -0.24714E-02 1986 0.173E-01 0.134E-01 DAV: 3 -0.242922351231E+04 0.87070E-04 -0.18259E-03 2184 0.392E-02 0.112E-01 DAV: 4 -0.242922341422E+04 0.98096E-04 -0.15772E-03 2265 0.310E-02 0.811E-02 DAV: 5 -0.242922336833E+04 0.45888E-04 -0.83143E-04 2085 0.285E-02 0.376E-02 DAV: 6 -0.242922335721E+04 0.11123E-04 -0.24924E-04 2067 0.145E-02 0.190E-02 DAV: 7 -0.242922335318E+04 0.40278E-05 -0.27751E-05 1392 0.731E-03 340 F= -.24292234E+04 E0= -.24293041E+04 d E =-.446223E-02 curvature: -4.05 expect dE=-0.609E-01 dE for cont linesearch -0.268E-07 trial: gam= 1.05090 g(F)= 0.150E-01 g(S)= 0.000E+00 ort =-0.353E-04 (trialstep = 0.344E+00) search vector abs. value= 0.223E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242922335876E+04 -0.15507E-05 -0.21435E+00 1704 0.177E+00 0.341E-01 DAV: 2 -0.242922751714E+04 -0.41584E-02 -0.48130E-02 1977 0.239E-01 0.178E-01 DAV: 3 -0.242922723284E+04 0.28430E-03 -0.10693E-03 2076 0.416E-02 0.114E-01 DAV: 4 -0.242922717776E+04 0.55082E-04 -0.12068E-03 2067 0.409E-02 0.710E-02 DAV: 5 -0.242922712288E+04 0.54875E-04 -0.74596E-04 2067 0.284E-02 0.292E-02 DAV: 6 -0.242922711884E+04 0.40445E-05 -0.12079E-04 1986 0.118E-02 0.229E-02 DAV: 7 -0.242922711480E+04 0.40425E-05 -0.38454E-05 1392 0.723E-03 341 F= -.24292271E+04 E0= -.24293081E+04 d E =-.376162E-02 trial-energy change: -0.003762 1 .order -0.003763 -0.005165 -0.002362 step: 0.6340(harm= 0.6340) dis= 0.01300 next Energy= -2429.228111 (dE=-0.476E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242922542033E+04 0.16985E-02 -0.15207E+00 1704 0.149E+00 0.290E-01 DAV: 2 -0.242922838063E+04 -0.29603E-02 -0.34251E-02 1977 0.202E-01 0.150E-01 DAV: 3 -0.242922818671E+04 0.19392E-03 -0.89540E-04 2085 0.361E-02 0.983E-02 DAV: 4 -0.242922818484E+04 0.18692E-05 -0.14665E-03 2211 0.354E-02 0.911E-02 DAV: 5 -0.242922810911E+04 0.75734E-04 -0.12955E-03 2229 0.286E-02 0.441E-02 DAV: 6 -0.242922809471E+04 0.14401E-04 -0.25299E-04 1995 0.140E-02 0.215E-02 DAV: 7 -0.242922809108E+04 0.36260E-05 -0.35108E-05 1446 0.725E-03 342 F= -.24292281E+04 E0= -.24293095E+04 d E =-.473790E-02 curvature: -4.71 expect dE=-0.770E-01 dE for cont linesearch -0.986E-06 trial: gam= 1.09415 g(F)= 0.164E-01 g(S)= 0.000E+00 ort =-0.216E-03 (trialstep = 0.317E+00) search vector abs. value= 0.283E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242922760409E+04 0.49062E-03 -0.24774E+00 1704 0.189E+00 0.359E-01 DAV: 2 -0.242923237082E+04 -0.47667E-02 -0.56000E-02 1995 0.258E-01 0.196E-01 DAV: 3 -0.242923204618E+04 0.32464E-03 -0.21122E-03 2085 0.492E-02 0.133E-01 DAV: 4 -0.242923197490E+04 0.71278E-04 -0.18786E-03 2139 0.420E-02 0.111E-01 DAV: 5 -0.242923188453E+04 0.90377E-04 -0.19269E-03 2166 0.387E-02 0.692E-02 DAV: 6 -0.242923184758E+04 0.36949E-04 -0.74077E-04 2103 0.204E-02 0.298E-02 DAV: 7 -0.242923184242E+04 0.51557E-05 -0.79634E-05 1725 0.939E-03 343 F= -.24292318E+04 E0= -.24293135E+04 d E =-.375134E-02 trial-energy change: -0.003751 1 .order -0.003725 -0.005113 -0.002338 step: 0.5841(harm= 0.5841) dis= 0.01137 next Energy= -2429.232802 (dE=-0.471E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242922980242E+04 0.20452E-02 -0.17597E+00 1704 0.160E+00 0.304E-01 DAV: 2 -0.242923322029E+04 -0.34179E-02 -0.39982E-02 1995 0.218E-01 0.165E-01 DAV: 3 -0.242923299185E+04 0.22844E-03 -0.14243E-03 2085 0.413E-02 0.111E-01 DAV: 4 -0.242923294858E+04 0.43268E-04 -0.13201E-03 2148 0.356E-02 0.935E-02 DAV: 5 -0.242923288323E+04 0.65350E-04 -0.13651E-03 2175 0.327E-02 0.580E-02 DAV: 6 -0.242923285690E+04 0.26334E-04 -0.50987E-04 2103 0.171E-02 0.250E-02 DAV: 7 -0.242923285325E+04 0.36452E-05 -0.54433E-05 1536 0.796E-03 344 F= -.24292329E+04 E0= -.24293148E+04 d E =-.476217E-02 curvature: -5.12 expect dE=-0.862E-01 dE for cont linesearch -0.392E-07 trial: gam= 0.99726 g(F)= 0.168E-01 g(S)= 0.000E+00 ort = 0.465E-04 (trialstep = 0.351E+00) search vector abs. value= 0.298E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242923182002E+04 0.10369E-02 -0.31103E+00 1704 0.213E+00 0.398E-01 DAV: 2 -0.242923778567E+04 -0.59657E-02 -0.69519E-02 1959 0.289E-01 0.216E-01 DAV: 3 -0.242923737593E+04 0.40974E-03 -0.19122E-03 2094 0.520E-02 0.143E-01 DAV: 4 -0.242923735756E+04 0.18367E-04 -0.30732E-03 2256 0.488E-02 0.133E-01 DAV: 5 -0.242923719157E+04 0.16599E-03 -0.25554E-03 2274 0.411E-02 0.608E-02 DAV: 6 -0.242923717049E+04 0.21087E-04 -0.47289E-04 2022 0.199E-02 0.309E-02 DAV: 7 -0.242923716276E+04 0.77261E-05 -0.70578E-05 1878 0.108E-02 345 F= -.24292372E+04 E0= -.24293188E+04 d E =-.430951E-02 trial-energy change: -0.004310 1 .order -0.004304 -0.005932 -0.002677 step: 0.6402(harm= 0.6402) dis= 0.01248 next Energy= -2429.238258 (dE=-0.541E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242923461348E+04 0.25570E-02 -0.21044E+00 1704 0.175E+00 0.329E-01 DAV: 2 -0.242923866321E+04 -0.40497E-02 -0.47147E-02 1959 0.238E-01 0.177E-01 DAV: 3 -0.242923838402E+04 0.27919E-03 -0.12948E-03 2094 0.435E-02 0.117E-01 DAV: 4 -0.242923836398E+04 0.20042E-04 -0.20275E-03 2247 0.404E-02 0.108E-01 DAV: 5 -0.242923825066E+04 0.11332E-03 -0.17095E-03 2238 0.343E-02 0.504E-02 DAV: 6 -0.242923823528E+04 0.15380E-04 -0.32789E-04 2031 0.167E-02 0.262E-02 DAV: 7 -0.242923822876E+04 0.65194E-05 -0.48505E-05 1707 0.918E-03 346 F= -.24292382E+04 E0= -.24293194E+04 d E =-.537551E-02 curvature: -5.65 expect dE=-0.970E-01 dE for cont linesearch -0.377E-06 trial: gam= 1.04009 g(F)= 0.172E-01 g(S)= 0.000E+00 ort =-0.141E-03 (trialstep = 0.359E+00) search vector abs. value= 0.339E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242923610313E+04 0.21321E-02 -0.36686E+00 1704 0.231E+00 0.424E-01 DAV: 2 -0.242924325089E+04 -0.71478E-02 -0.82836E-02 1959 0.312E-01 0.243E-01 DAV: 3 -0.242924287976E+04 0.37113E-03 -0.52204E-03 2193 0.619E-02 0.192E-01 DAV: 4 -0.242924268214E+04 0.19762E-03 -0.52272E-03 2310 0.478E-02 0.146E-01 DAV: 5 -0.242924259118E+04 0.90962E-04 -0.25934E-03 2139 0.486E-02 0.843E-02 DAV: 6 -0.242924250223E+04 0.88952E-04 -0.75962E-04 2103 0.272E-02 0.295E-02 DAV: 7 -0.242924249790E+04 0.43286E-05 -0.80434E-05 1959 0.118E-02 347 F= -.24292425E+04 E0= -.24293237E+04 d E =-.426914E-02 trial-energy change: -0.004269 1 .order -0.004279 -0.006119 -0.002439 step: 0.5976(harm= 0.5976) dis= 0.01292 next Energy= -2429.243317 (dE=-0.509E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242924037895E+04 0.21233E-02 -0.16128E+00 1704 0.153E+00 0.284E-01 DAV: 2 -0.242924355668E+04 -0.31777E-02 -0.36657E-02 1959 0.208E-01 0.161E-01 DAV: 3 -0.242924340427E+04 0.15241E-03 -0.23682E-03 2202 0.412E-02 0.128E-01 DAV: 4 -0.242924331599E+04 0.88281E-04 -0.23403E-03 2319 0.319E-02 0.975E-02 DAV: 5 -0.242924327579E+04 0.40198E-04 -0.11071E-03 2112 0.322E-02 0.546E-02 DAV: 6 -0.242924323848E+04 0.37308E-04 -0.31947E-04 2094 0.179E-02 0.198E-02 DAV: 7 -0.242924323592E+04 0.25583E-05 -0.33254E-05 1563 0.792E-03 348 F= -.24292432E+04 E0= -.24293246E+04 d E =-.500716E-02 curvature: -5.95 expect dE=-0.113E+00 dE for cont linesearch -0.275E-05 trial: gam= 1.09461 g(F)= 0.189E-01 g(S)= 0.000E+00 ort =-0.396E-03 (trialstep = 0.325E+00) search vector abs. value= 0.425E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242924061789E+04 0.26206E-02 -0.40273E+00 1704 0.242E+00 0.444E-01 DAV: 2 -0.242924839715E+04 -0.77793E-02 -0.89929E-02 1950 0.327E-01 0.245E-01 DAV: 3 -0.242924796797E+04 0.42918E-03 -0.45886E-03 2148 0.640E-02 0.195E-01 DAV: 4 -0.242924781882E+04 0.14915E-03 -0.60816E-03 2355 0.523E-02 0.163E-01 DAV: 5 -0.242924757248E+04 0.24634E-03 -0.23943E-03 2076 0.503E-02 0.518E-02 DAV: 6 -0.242924756784E+04 0.46336E-05 -0.59403E-04 2049 0.250E-02 0.334E-02 DAV: 7 -0.242924755741E+04 0.10437E-04 -0.72666E-05 1959 0.112E-02 0.218E-02 DAV: 8 -0.242924755297E+04 0.44378E-05 -0.38817E-05 1797 0.830E-03 349 F= -.24292476E+04 E0= -.24293294E+04 d E =-.431705E-02 trial-energy change: -0.004317 1 .order -0.004388 -0.006019 -0.002757 step: 0.7098(harm= 0.6002) dis= 0.01422 next Energy= -2429.249066 (dE=-0.583E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242923858689E+04 0.89705E-02 -0.56297E+00 1704 0.286E+00 0.524E-01 DAV: 2 -0.242924944754E+04 -0.10861E-01 -0.12559E-01 1959 0.387E-01 0.290E-01 DAV: 3 -0.242924883891E+04 0.60863E-03 -0.63684E-03 2139 0.760E-02 0.231E-01 DAV: 4 -0.242924862680E+04 0.21211E-03 -0.85205E-03 2337 0.620E-02 0.193E-01 DAV: 5 -0.242924827479E+04 0.35201E-03 -0.32889E-03 2085 0.595E-02 0.613E-02 DAV: 6 -0.242924826813E+04 0.66569E-05 -0.82873E-04 2049 0.299E-02 0.391E-02 DAV: 7 -0.242924825420E+04 0.13938E-04 -0.10300E-04 2022 0.134E-02 0.257E-02 DAV: 8 -0.242924824819E+04 0.60017E-05 -0.53645E-05 1932 0.966E-03 350 F= -.24292482E+04 E0= -.24293307E+04 d E =-.501227E-02 curvature: -5.79 expect dE=-0.152E+00 dE for cont linesearch -0.211E-03 ZBRENT: interpolating opt : 0.5879 next Energy= -2429.248488 (dE=-0.525E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242924760368E+04 0.65052E-03 -0.56548E-01 1704 0.907E-01 0.164E-01 DAV: 2 -0.242924866555E+04 -0.10619E-02 -0.12466E-02 1959 0.122E-01 0.929E-02 DAV: 3 -0.242924860344E+04 0.62104E-04 -0.72643E-04 2175 0.240E-02 0.738E-02 DAV: 4 -0.242924857586E+04 0.27581E-04 -0.78369E-04 2283 0.192E-02 0.615E-02 DAV: 5 -0.242924854278E+04 0.33079E-04 -0.36702E-04 2049 0.192E-02 0.202E-02 DAV: 6 -0.242924854223E+04 0.55766E-06 -0.86646E-05 1833 0.929E-03 351 F= -.24292485E+04 E0= -.24293309E+04 d E =-.530630E-02 curvature: -6.58 expect dE=-0.118E+00 dE for cont linesearch -0.144E-05 trial: gam= 0.91593 g(F)= 0.180E-01 g(S)= 0.000E+00 ort =-0.305E-03 (trialstep = 0.378E+00) search vector abs. value= 0.374E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242924487984E+04 0.36629E-02 -0.48097E+00 1704 0.265E+00 0.467E-01 DAV: 2 -0.242925403139E+04 -0.91516E-02 -0.10520E-01 1941 0.355E-01 0.259E-01 DAV: 3 -0.242925333538E+04 0.69602E-03 -0.18207E-03 2085 0.569E-02 0.165E-01 DAV: 4 -0.242925317220E+04 0.16318E-03 -0.30029E-03 2076 0.660E-02 0.106E-01 DAV: 5 -0.242925305929E+04 0.11291E-03 -0.20272E-03 2202 0.385E-02 0.506E-02 DAV: 6 -0.242925304971E+04 0.95761E-05 -0.25367E-04 2040 0.159E-02 0.349E-02 DAV: 7 -0.242925304145E+04 0.82602E-05 -0.86210E-05 1869 0.104E-02 352 F= -.24292530E+04 E0= -.24293352E+04 d E =-.449923E-02 trial-energy change: -0.004499 1 .order -0.004504 -0.006682 -0.002326 step: 0.5795(harm= 0.5795) dis= 0.01052 next Energy= -2429.253668 (dE=-0.513E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242925127593E+04 0.17738E-02 -0.13744E+00 1704 0.141E+00 0.255E-01 DAV: 2 -0.242925395780E+04 -0.26819E-02 -0.30607E-02 1941 0.191E-01 0.138E-01 DAV: 3 -0.242925377105E+04 0.18674E-03 -0.51294E-04 2085 0.309E-02 0.876E-02 DAV: 4 -0.242925374212E+04 0.28935E-04 -0.79111E-04 2094 0.368E-02 0.591E-02 DAV: 5 -0.242925369971E+04 0.42410E-04 -0.52311E-04 2094 0.218E-02 0.291E-02 DAV: 6 -0.242925369421E+04 0.54965E-05 -0.84326E-05 1797 0.911E-03 353 F= -.24292537E+04 E0= -.24293356E+04 d E =-.515199E-02 curvature: -6.12 expect dE=-0.109E+00 dE for cont linesearch -0.408E-06 trial: gam= 0.94834 g(F)= 0.178E-01 g(S)= 0.000E+00 ort = 0.158E-03 (trialstep = 0.418E+00) search vector abs. value= 0.354E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242924938732E+04 0.43124E-02 -0.53024E+00 1704 0.278E+00 0.508E-01 DAV: 2 -0.242925956616E+04 -0.10179E-01 -0.11711E-01 1950 0.374E-01 0.277E-01 DAV: 3 -0.242925893084E+04 0.63531E-03 -0.28819E-03 2094 0.659E-02 0.188E-01 DAV: 4 -0.242925897563E+04 -0.44790E-04 -0.47982E-03 2328 0.664E-02 0.196E-01 DAV: 5 -0.242925859484E+04 0.38080E-03 -0.52040E-03 2229 0.587E-02 0.880E-02 DAV: 6 -0.242925855123E+04 0.43611E-04 -0.99372E-04 2049 0.272E-02 0.422E-02 DAV: 7 -0.242925853792E+04 0.13304E-04 -0.11369E-04 1986 0.138E-02 0.264E-02 DAV: 8 -0.242925853274E+04 0.51839E-05 -0.46452E-05 1860 0.886E-03 354 F= -.24292585E+04 E0= -.24293400E+04 d E =-.483853E-02 trial-energy change: -0.004839 1 .order -0.004849 -0.007500 -0.002199 step: 0.5916(harm= 0.5916) dis= 0.01019 next Energy= -2429.259000 (dE=-0.531E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242925732392E+04 0.12140E-02 -0.91324E-01 1716 0.116E+00 0.211E-01 DAV: 2 -0.242925909086E+04 -0.17669E-02 -0.20244E-02 1959 0.155E-01 0.114E-01 DAV: 3 -0.242925897690E+04 0.11395E-03 -0.45073E-04 2085 0.271E-02 0.758E-02 DAV: 4 -0.242925897724E+04 -0.33142E-06 -0.63931E-04 2220 0.276E-02 0.720E-02 DAV: 5 -0.242925892194E+04 0.55299E-04 -0.69248E-04 2211 0.232E-02 0.354E-02 DAV: 6 -0.242925891387E+04 0.80669E-05 -0.17011E-04 1995 0.108E-02 0.169E-02 DAV: 7 -0.242925891148E+04 0.23931E-05 -0.17919E-05 1203 0.567E-03 355 F= -.24292589E+04 E0= -.24293402E+04 d E =-.521726E-02 curvature: -5.84 expect dE=-0.104E+00 dE for cont linesearch -0.432E-05 trial: gam= 1.07476 g(F)= 0.179E-01 g(S)= 0.000E+00 ort =-0.512E-03 (trialstep = 0.377E+00) search vector abs. value= 0.426E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242925444823E+04 0.44656E-02 -0.52806E+00 1704 0.278E+00 0.498E-01 DAV: 2 -0.242926450812E+04 -0.10060E-01 -0.11539E-01 1941 0.371E-01 0.272E-01 DAV: 3 -0.242926383747E+04 0.67066E-03 -0.27274E-03 2112 0.612E-02 0.181E-01 DAV: 4 -0.242926398935E+04 -0.15189E-03 -0.68007E-03 2382 0.654E-02 0.228E-01 DAV: 5 -0.242926348013E+04 0.50922E-03 -0.57909E-03 2346 0.540E-02 0.626E-02 DAV: 6 -0.242926350702E+04 -0.26892E-04 -0.55332E-04 1995 0.230E-02 0.405E-02 DAV: 7 -0.242926349295E+04 0.14068E-04 -0.95751E-05 1959 0.121E-02 0.251E-02 DAV: 8 -0.242926348732E+04 0.56314E-05 -0.43800E-05 1860 0.866E-03 356 F= -.24292635E+04 E0= -.24293451E+04 d E =-.457585E-02 trial-energy change: -0.004576 1 .order -0.004668 -0.006524 -0.002812 step: 0.7932(harm= 0.6618) dis= 0.01453 next Energy= -2429.264918 (dE=-0.601E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242925296342E+04 0.10530E-01 -0.64650E+00 1704 0.307E+00 0.551E-01 DAV: 2 -0.242926528051E+04 -0.12317E-01 -0.14132E-01 1950 0.410E-01 0.301E-01 DAV: 3 -0.242926445032E+04 0.83019E-03 -0.33111E-03 2112 0.683E-02 0.200E-01 DAV: 4 -0.242926461363E+04 -0.16332E-03 -0.80033E-03 2355 0.728E-02 0.248E-01 DAV: 5 -0.242926401113E+04 0.60251E-03 -0.70426E-03 2346 0.600E-02 0.715E-02 DAV: 6 -0.242926403387E+04 -0.22746E-04 -0.72702E-04 1995 0.260E-02 0.447E-02 DAV: 7 -0.242926401622E+04 0.17649E-04 -0.12333E-04 2013 0.138E-02 0.277E-02 DAV: 8 -0.242926400841E+04 0.78155E-05 -0.51642E-05 1950 0.956E-03 357 F= -.24292640E+04 E0= -.24293461E+04 d E =-.509693E-02 curvature: -6.41 expect dE=-0.185E+00 dE for cont linesearch -0.264E-03 ZBRENT: interpolating opt : 0.6435 next Energy= -2429.264322 (dE=-0.541E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242926299428E+04 0.10219E-02 -0.83439E-01 1704 0.110E+00 0.196E-01 DAV: 2 -0.242926454905E+04 -0.15548E-02 -0.18060E-02 1941 0.147E-01 0.110E-01 DAV: 3 -0.242926444223E+04 0.10682E-03 -0.56300E-04 2112 0.251E-02 0.758E-02 DAV: 4 -0.242926444505E+04 -0.28175E-05 -0.11007E-03 2445 0.244E-02 0.795E-02 DAV: 5 -0.242926438051E+04 0.64539E-04 -0.68480E-04 2256 0.218E-02 0.255E-02 DAV: 6 -0.242926438096E+04 -0.45254E-06 -0.10945E-04 1887 0.101E-02 0.153E-02 DAV: 7 -0.242926437879E+04 0.21698E-05 -0.12697E-05 1005 0.476E-03 358 F= -.24292644E+04 E0= -.24293465E+04 d E =-.546731E-02 curvature: -7.61 expect dE=-0.146E+00 dE for cont linesearch -0.891E-06 trial: gam= 0.98821 g(F)= 0.192E-01 g(S)= 0.000E+00 ort =-0.223E-03 (trialstep = 0.421E+00) search vector abs. value= 0.435E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242925734033E+04 0.70406E-02 -0.69232E+00 1704 0.318E+00 0.568E-01 DAV: 2 -0.242927041824E+04 -0.13078E-01 -0.15229E-01 1950 0.427E-01 0.317E-01 DAV: 3 -0.242926944137E+04 0.97686E-03 -0.36600E-03 2076 0.730E-02 0.205E-01 DAV: 4 -0.242926924832E+04 0.19305E-03 -0.47775E-03 2103 0.704E-02 0.147E-01 DAV: 5 -0.242926900020E+04 0.24812E-03 -0.33817E-03 2085 0.507E-02 0.531E-02 DAV: 6 -0.242926899142E+04 0.87791E-05 -0.43483E-04 1995 0.221E-02 0.386E-02 DAV: 7 -0.242926898072E+04 0.10702E-04 -0.11634E-04 2022 0.133E-02 0.253E-02 DAV: 8 -0.242926897718E+04 0.35397E-05 -0.63964E-05 1545 0.841E-03 359 F= -.24292690E+04 E0= -.24293508E+04 d E =-.459839E-02 trial-energy change: -0.004598 1 .order -0.004627 -0.008001 -0.001252 step: 0.4994(harm= 0.4994) dis= 0.00926 next Energy= -2429.269122 (dE=-0.474E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242926866677E+04 0.31395E-03 -0.23874E-01 1716 0.590E-01 0.109E-01 DAV: 2 -0.242926913495E+04 -0.46818E-03 -0.53850E-03 1950 0.802E-02 0.594E-02 DAV: 3 -0.242926910894E+04 0.26009E-04 -0.22039E-04 2112 0.149E-02 0.430E-02 DAV: 4 -0.242926910720E+04 0.17357E-05 -0.30995E-04 1905 0.132E-02 0.432E-02 DAV: 5 -0.242926908937E+04 0.17835E-04 -0.19672E-04 2058 0.123E-02 0.127E-02 DAV: 6 -0.242926908946E+04 -0.95693E-07 -0.35285E-05 1374 0.611E-03 360 F= -.24292691E+04 E0= -.24293507E+04 d E =-.471067E-02 curvature: -5.71 expect dE=-0.876E-01 dE for cont linesearch -0.161E-06 trial: gam= 0.76533 g(F)= 0.153E-01 g(S)= 0.000E+00 ort =-0.111E-03 (trialstep = 0.437E+00) search vector abs. value= 0.270E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242926611633E+04 0.29730E-02 -0.43722E+00 1704 0.253E+00 0.472E-01 DAV: 2 -0.242927436060E+04 -0.82443E-02 -0.97623E-02 1968 0.341E-01 0.269E-01 DAV: 3 -0.242927387136E+04 0.48924E-03 -0.62723E-03 2184 0.713E-02 0.215E-01 DAV: 4 -0.242927362878E+04 0.24258E-03 -0.67669E-03 2292 0.551E-02 0.168E-01 DAV: 5 -0.242927339132E+04 0.23746E-03 -0.26739E-03 2130 0.549E-02 0.675E-02 DAV: 6 -0.242927336066E+04 0.30658E-04 -0.74690E-04 2049 0.289E-02 0.352E-02 DAV: 7 -0.242927334907E+04 0.11597E-04 -0.10409E-04 2004 0.129E-02 0.238E-02 DAV: 8 -0.242927334362E+04 0.54416E-05 -0.55237E-05 1905 0.981E-03 361 F= -.24292733E+04 E0= -.24293548E+04 d E =-.425416E-02 trial-energy change: -0.004254 1 .order -0.004314 -0.006660 -0.001968 step: 0.6434(harm= 0.6201) dis= 0.00971 next Energy= -2429.273802 (dE=-0.471E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242927201666E+04 0.13324E-02 -0.97699E-01 1716 0.119E+00 0.224E-01 DAV: 2 -0.242927387286E+04 -0.18562E-02 -0.21831E-02 1968 0.161E-01 0.127E-01 DAV: 3 -0.242927376776E+04 0.10510E-03 -0.14325E-03 2193 0.341E-02 0.102E-01 DAV: 4 -0.242927370900E+04 0.58755E-04 -0.14665E-03 2274 0.262E-02 0.789E-02 DAV: 5 -0.242927365589E+04 0.53117E-04 -0.61328E-04 2121 0.263E-02 0.317E-02 DAV: 6 -0.242927364804E+04 0.78507E-05 -0.17412E-04 2049 0.139E-02 0.162E-02 DAV: 7 -0.242927364515E+04 0.28813E-05 -0.22940E-05 1221 0.638E-03 362 F= -.24292736E+04 E0= -.24293549E+04 d E =-.455569E-02 curvature: -5.40 expect dE=-0.870E-01 dE for cont linesearch -0.306E-04 trial: gam= 1.14528 g(F)= 0.161E-01 g(S)= 0.000E+00 ort =-0.124E-02 (trialstep = 0.351E+00) search vector abs. value= 0.367E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242927093692E+04 0.27111E-02 -0.38071E+00 1704 0.236E+00 0.434E-01 DAV: 2 -0.242927817351E+04 -0.72366E-02 -0.85094E-02 1941 0.316E-01 0.259E-01 DAV: 3 -0.242927784039E+04 0.33312E-03 -0.75179E-03 2220 0.699E-02 0.227E-01 DAV: 4 -0.242927744912E+04 0.39127E-03 -0.61595E-03 2265 0.519E-02 0.146E-01 DAV: 5 -0.242927731344E+04 0.13568E-03 -0.21041E-03 2049 0.502E-02 0.584E-02 DAV: 6 -0.242927728296E+04 0.30479E-04 -0.67734E-04 2040 0.261E-02 0.304E-02 DAV: 7 -0.242927727564E+04 0.73152E-05 -0.78866E-05 1959 0.111E-02 363 F= -.24292773E+04 E0= -.24293590E+04 d E =-.363049E-02 trial-energy change: -0.003630 1 .order -0.003621 -0.005168 -0.002074 step: 0.5868(harm= 0.5868) dis= 0.01052 next Energy= -2429.277961 (dE=-0.432E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242927506426E+04 0.22187E-02 -0.17109E+00 1704 0.158E+00 0.294E-01 DAV: 2 -0.242927836254E+04 -0.32983E-02 -0.38540E-02 1950 0.213E-01 0.173E-01 DAV: 3 -0.242927822299E+04 0.13955E-03 -0.34311E-03 2238 0.472E-02 0.153E-01 DAV: 4 -0.242927804294E+04 0.18005E-03 -0.27263E-03 2283 0.353E-02 0.980E-02 DAV: 5 -0.242927798529E+04 0.57645E-04 -0.95905E-04 2067 0.342E-02 0.404E-02 DAV: 6 -0.242927796878E+04 0.16512E-04 -0.31374E-04 2040 0.180E-02 0.209E-02 DAV: 7 -0.242927796478E+04 0.40021E-05 -0.37408E-05 1599 0.789E-03 364 F= -.24292780E+04 E0= -.24293601E+04 d E =-.431962E-02 curvature: -7.32 expect dE=-0.111E+00 dE for cont linesearch -0.194E-06 trial: gam= 0.77096 g(F)= 0.151E-01 g(S)= 0.000E+00 ort =-0.987E-04 (trialstep = 0.398E+00) search vector abs. value= 0.233E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242927610001E+04 0.18688E-02 -0.31737E+00 1704 0.216E+00 0.405E-01 DAV: 2 -0.242928216858E+04 -0.60686E-02 -0.71078E-02 1968 0.293E-01 0.222E-01 DAV: 3 -0.242928173887E+04 0.42971E-03 -0.23621E-03 2076 0.548E-02 0.156E-01 DAV: 4 -0.242928175947E+04 -0.20605E-04 -0.39857E-03 2364 0.499E-02 0.158E-01 DAV: 5 -0.242928147158E+04 0.28789E-03 -0.24768E-03 2229 0.446E-02 0.453E-02 DAV: 6 -0.242928148137E+04 -0.97842E-05 -0.49911E-04 2013 0.209E-02 0.294E-02 DAV: 7 -0.242928147377E+04 0.76003E-05 -0.72320E-05 1950 0.103E-02 365 F= -.24292815E+04 E0= -.24293638E+04 d E =-.350899E-02 trial-energy change: -0.003509 1 .order -0.003536 -0.006005 -0.001067 step: 0.4845(harm= 0.4845) dis= 0.00694 next Energy= -2429.281616 (dE=-0.365E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242928131234E+04 0.16903E-03 -0.14838E-01 1716 0.467E-01 0.915E-02 DAV: 2 -0.242928161056E+04 -0.29823E-03 -0.34311E-03 1986 0.645E-02 0.477E-02 DAV: 3 -0.242928159147E+04 0.19090E-04 -0.95304E-05 2085 0.122E-02 0.324E-02 DAV: 4 -0.242928159238E+04 -0.91095E-06 -0.14197E-04 1617 0.111E-02 0.319E-02 DAV: 5 -0.242928158094E+04 0.11441E-04 -0.12115E-04 1536 0.101E-02 0.131E-02 DAV: 6 -0.242928158013E+04 0.80814E-06 -0.31558E-05 1095 0.512E-03 366 F= -.24292816E+04 E0= -.24293639E+04 d E =-.361536E-02 curvature: -3.75 expect dE=-0.401E-01 dE for cont linesearch -0.399E-07 trial: gam= 0.73457 g(F)= 0.107E-01 g(S)= 0.000E+00 ort = 0.498E-04 (trialstep = 0.416E+00) search vector abs. value= 0.137E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242928149537E+04 0.85571E-04 -0.19109E+00 1704 0.167E+00 0.319E-01 DAV: 2 -0.242928509983E+04 -0.36045E-02 -0.42011E-02 1968 0.225E-01 0.171E-01 DAV: 3 -0.242928482790E+04 0.27193E-03 -0.10824E-03 2076 0.405E-02 0.111E-01 DAV: 4 -0.242928482714E+04 0.75884E-06 -0.16526E-03 2193 0.423E-02 0.973E-02 DAV: 5 -0.242928471133E+04 0.11581E-03 -0.13049E-03 2139 0.327E-02 0.466E-02 DAV: 6 -0.242928469981E+04 0.11516E-04 -0.32811E-04 2031 0.148E-02 0.258E-02 DAV: 7 -0.242928469397E+04 0.58468E-05 -0.42904E-05 1554 0.837E-03 367 F= -.24292847E+04 E0= -.24293667E+04 d E =-.311383E-02 trial-energy change: -0.003114 1 .order -0.003126 -0.004459 -0.001794 step: 0.6955(harm= 0.6955) dis= 0.00775 next Energy= -2429.285310 (dE=-0.373E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242928378139E+04 0.91843E-03 -0.86672E-01 1716 0.113E+00 0.217E-01 DAV: 2 -0.242928543998E+04 -0.16586E-02 -0.19210E-02 1968 0.152E-01 0.115E-01 DAV: 3 -0.242928531637E+04 0.12361E-03 -0.48051E-04 2076 0.275E-02 0.744E-02 DAV: 4 -0.242928531329E+04 0.30779E-05 -0.71682E-04 2166 0.287E-02 0.631E-02 DAV: 5 -0.242928526024E+04 0.53055E-04 -0.52058E-04 2130 0.217E-02 0.289E-02 DAV: 6 -0.242928525613E+04 0.41064E-05 -0.13301E-04 1905 0.983E-03 0.178E-02 DAV: 7 -0.242928525260E+04 0.35274E-05 -0.19467E-05 1086 0.587E-03 368 F= -.24292853E+04 E0= -.24293669E+04 d E =-.367247E-02 curvature: -4.43 expect dE=-0.514E-01 dE for cont linesearch -0.103E-05 trial: gam= 1.10625 g(F)= 0.116E-01 g(S)= 0.000E+00 ort =-0.178E-03 (trialstep = 0.361E+00) search vector abs. value= 0.178E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242928495878E+04 0.29735E-03 -0.18772E+00 1704 0.166E+00 0.312E-01 DAV: 2 -0.242928848586E+04 -0.35271E-02 -0.40908E-02 1968 0.222E-01 0.167E-01 DAV: 3 -0.242928820873E+04 0.27713E-03 -0.81021E-04 2094 0.380E-02 0.107E-01 DAV: 4 -0.242928820720E+04 0.15228E-05 -0.15729E-03 2229 0.429E-02 0.985E-02 DAV: 5 -0.242928809664E+04 0.11057E-03 -0.12078E-03 2274 0.286E-02 0.366E-02 DAV: 6 -0.242928809533E+04 0.13127E-05 -0.16981E-04 1977 0.121E-02 0.230E-02 DAV: 7 -0.242928809093E+04 0.44000E-05 -0.45852E-05 1446 0.785E-03 369 F= -.24292881E+04 E0= -.24293697E+04 d E =-.283832E-02 trial-energy change: -0.002838 1 .order -0.002826 -0.004124 -0.001528 step: 0.5736(harm= 0.5736) dis= 0.00743 next Energy= -2429.288528 (dE=-0.328E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242928744999E+04 0.64533E-03 -0.65010E-01 1704 0.977E-01 0.185E-01 DAV: 2 -0.242928868416E+04 -0.12342E-02 -0.14254E-02 1968 0.131E-01 0.982E-02 DAV: 3 -0.242928858860E+04 0.95551E-04 -0.27345E-04 2094 0.225E-02 0.618E-02 DAV: 4 -0.242928857129E+04 0.17313E-04 -0.41351E-04 2076 0.251E-02 0.399E-02 DAV: 5 -0.242928855106E+04 0.20235E-04 -0.28156E-04 2067 0.149E-02 0.177E-02 DAV: 6 -0.242928854930E+04 0.17617E-05 -0.33082E-05 1239 0.638E-03 370 F= -.24292885E+04 E0= -.24293702E+04 d E =-.329669E-02 curvature: -4.48 expect dE=-0.488E-01 dE for cont linesearch -0.287E-09 trial: gam= 0.88553 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.338E-05 (trialstep = 0.404E+00) search vector abs. value= 0.151E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242928826429E+04 0.28677E-03 -0.19876E+00 1704 0.170E+00 0.318E-01 DAV: 2 -0.242929197167E+04 -0.37074E-02 -0.43492E-02 1968 0.230E-01 0.176E-01 DAV: 3 -0.242929170203E+04 0.26964E-03 -0.12464E-03 2094 0.434E-02 0.116E-01 DAV: 4 -0.242929166640E+04 0.35630E-04 -0.12958E-03 2112 0.398E-02 0.944E-02 DAV: 5 -0.242929157905E+04 0.87353E-04 -0.11658E-03 2157 0.336E-02 0.547E-02 DAV: 6 -0.242929155695E+04 0.22091E-04 -0.42910E-04 2094 0.162E-02 0.260E-02 DAV: 7 -0.242929155169E+04 0.52670E-05 -0.43464E-05 1545 0.860E-03 371 F= -.24292916E+04 E0= -.24293735E+04 d E =-.300239E-02 trial-energy change: -0.003002 1 .order -0.003000 -0.004395 -0.001605 step: 0.6357(harm= 0.6357) dis= 0.00759 next Energy= -2429.292010 (dE=-0.346E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242929088225E+04 0.67470E-03 -0.65748E-01 1704 0.981E-01 0.184E-01 DAV: 2 -0.242929212977E+04 -0.12475E-02 -0.14532E-02 1977 0.133E-01 0.101E-01 DAV: 3 -0.242929204032E+04 0.89450E-04 -0.41648E-04 2094 0.248E-02 0.666E-02 DAV: 4 -0.242929202367E+04 0.16655E-04 -0.47178E-04 2175 0.222E-02 0.513E-02 DAV: 5 -0.242929199035E+04 0.33316E-04 -0.29004E-04 2067 0.173E-02 0.155E-02 DAV: 6 -0.242929199062E+04 -0.27422E-06 -0.49691E-05 1617 0.813E-03 372 F= -.24292920E+04 E0= -.24293741E+04 d E =-.344133E-02 curvature: -4.40 expect dE=-0.520E-01 dE for cont linesearch -0.168E-06 trial: gam= 1.11882 g(F)= 0.118E-01 g(S)= 0.000E+00 ort =-0.758E-04 (trialstep = 0.339E+00) search vector abs. value= 0.200E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242929197156E+04 0.18788E-04 -0.18248E+00 1704 0.163E+00 0.301E-01 DAV: 2 -0.242929538419E+04 -0.34126E-02 -0.39719E-02 1959 0.219E-01 0.166E-01 DAV: 3 -0.242929514590E+04 0.23828E-03 -0.11737E-03 2076 0.393E-02 0.109E-01 DAV: 4 -0.242929511569E+04 0.30213E-04 -0.15942E-03 2157 0.374E-02 0.842E-02 DAV: 5 -0.242929503226E+04 0.83431E-04 -0.10634E-03 2157 0.290E-02 0.368E-02 DAV: 6 -0.242929502839E+04 0.38756E-05 -0.22005E-04 1995 0.128E-02 0.242E-02 DAV: 7 -0.242929502252E+04 0.58612E-05 -0.34460E-05 1293 0.773E-03 373 F= -.24292950E+04 E0= -.24293770E+04 d E =-.303190E-02 trial-energy change: -0.003032 1 .order -0.003011 -0.003975 -0.002047 step: 0.6981(harm= 0.6981) dis= 0.00954 next Energy= -2429.296088 (dE=-0.410E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242929266020E+04 0.23682E-02 -0.20571E+00 1704 0.173E+00 0.320E-01 DAV: 2 -0.242929652536E+04 -0.38652E-02 -0.44832E-02 1959 0.232E-01 0.176E-01 DAV: 3 -0.242929625416E+04 0.27120E-03 -0.13405E-03 2094 0.419E-02 0.117E-01 DAV: 4 -0.242929622342E+04 0.30744E-04 -0.19072E-03 2193 0.400E-02 0.949E-02 DAV: 5 -0.242929612150E+04 0.10192E-03 -0.13448E-03 2184 0.318E-02 0.428E-02 DAV: 6 -0.242929611449E+04 0.70139E-05 -0.27085E-04 2013 0.143E-02 0.254E-02 DAV: 7 -0.242929610779E+04 0.66958E-05 -0.38601E-05 1482 0.861E-03 374 F= -.24292961E+04 E0= -.24293779E+04 d E =-.411717E-02 curvature: -5.96 expect dE=-0.792E-01 dE for cont linesearch -0.149E-08 trial: gam= 1.10480 g(F)= 0.133E-01 g(S)= 0.000E+00 ort = 0.708E-05 (trialstep = 0.319E+00) search vector abs. value= 0.258E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242929559016E+04 0.52433E-03 -0.21164E+00 1704 0.176E+00 0.327E-01 DAV: 2 -0.242929962452E+04 -0.40344E-02 -0.46452E-02 1950 0.235E-01 0.182E-01 DAV: 3 -0.242929938772E+04 0.23680E-03 -0.23054E-03 2148 0.449E-02 0.142E-01 DAV: 4 -0.242929932441E+04 0.63305E-04 -0.31714E-03 2355 0.385E-02 0.122E-01 DAV: 5 -0.242929917889E+04 0.14553E-03 -0.12032E-03 2121 0.364E-02 0.376E-02 DAV: 6 -0.242929918013E+04 -0.12446E-05 -0.26963E-04 2013 0.173E-02 0.226E-02 DAV: 7 -0.242929917442E+04 0.57057E-05 -0.32672E-05 1509 0.808E-03 375 F= -.24292992E+04 E0= -.24293809E+04 d E =-.306663E-02 trial-energy change: -0.003067 1 .order -0.003079 -0.004245 -0.001914 step: 0.5807(harm= 0.5807) dis= 0.00892 next Energy= -2429.299972 (dE=-0.386E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242929752415E+04 0.16560E-02 -0.14259E+00 1704 0.144E+00 0.269E-01 DAV: 2 -0.242930025154E+04 -0.27274E-02 -0.31387E-02 1959 0.193E-01 0.150E-01 DAV: 3 -0.242930009656E+04 0.15498E-03 -0.16828E-03 2184 0.378E-02 0.119E-01 DAV: 4 -0.242930004102E+04 0.55535E-04 -0.21576E-03 2337 0.318E-02 0.990E-02 DAV: 5 -0.242929994557E+04 0.95451E-04 -0.77708E-04 2085 0.303E-02 0.301E-02 DAV: 6 -0.242929994678E+04 -0.12151E-05 -0.18548E-04 2013 0.144E-02 0.189E-02 DAV: 7 -0.242929994235E+04 0.44339E-05 -0.21936E-05 1311 0.685E-03 376 F= -.24292999E+04 E0= -.24293816E+04 d E =-.383456E-02 curvature: -5.63 expect dE=-0.697E-01 dE for cont linesearch -0.331E-07 trial: gam= 0.92658 g(F)= 0.124E-01 g(S)= 0.000E+00 ort =-0.390E-04 (trialstep = 0.371E+00) search vector abs. value= 0.234E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242929886660E+04 0.10802E-02 -0.26054E+00 1704 0.195E+00 0.359E-01 DAV: 2 -0.242930380085E+04 -0.49343E-02 -0.57481E-02 1950 0.263E-01 0.211E-01 DAV: 3 -0.242930354711E+04 0.25374E-03 -0.36026E-03 2139 0.567E-02 0.174E-01 DAV: 4 -0.242930333951E+04 0.20760E-03 -0.33926E-03 2256 0.439E-02 0.125E-01 DAV: 5 -0.242930323495E+04 0.10457E-03 -0.18117E-03 2103 0.410E-02 0.554E-02 DAV: 6 -0.242930320792E+04 0.27024E-04 -0.59033E-04 2049 0.214E-02 0.256E-02 DAV: 7 -0.242930320272E+04 0.52059E-05 -0.62317E-05 1824 0.934E-03 377 F= -.24293032E+04 E0= -.24293851E+04 d E =-.326037E-02 trial-energy change: -0.003260 1 .order -0.003258 -0.004587 -0.001928 step: 0.6404(harm= 0.6404) dis= 0.00923 next Energy= -2429.303898 (dE=-0.396E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242930158140E+04 0.16265E-02 -0.13693E+00 1704 0.141E+00 0.262E-01 DAV: 2 -0.242930420627E+04 -0.26249E-02 -0.30436E-02 1950 0.191E-01 0.153E-01 DAV: 3 -0.242930407422E+04 0.13205E-03 -0.18509E-03 2130 0.414E-02 0.125E-01 DAV: 4 -0.242930396559E+04 0.10863E-03 -0.17330E-03 2265 0.322E-02 0.910E-02 DAV: 5 -0.242930390983E+04 0.55761E-04 -0.97260E-04 2112 0.303E-02 0.413E-02 DAV: 6 -0.242930389408E+04 0.15748E-04 -0.31516E-04 2067 0.158E-02 0.191E-02 DAV: 7 -0.242930389067E+04 0.34090E-05 -0.32991E-05 1446 0.712E-03 378 F= -.24293039E+04 E0= -.24293861E+04 d E =-.394832E-02 curvature: -6.06 expect dE=-0.779E-01 dE for cont linesearch -0.910E-07 trial: gam= 1.01663 g(F)= 0.129E-01 g(S)= 0.000E+00 ort =-0.593E-04 (trialstep = 0.391E+00) search vector abs. value= 0.254E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242930215089E+04 0.17432E-02 -0.30769E+00 1704 0.212E+00 0.392E-01 DAV: 2 -0.242930788803E+04 -0.57371E-02 -0.67194E-02 1959 0.284E-01 0.222E-01 DAV: 3 -0.242930748732E+04 0.40071E-03 -0.26101E-03 2121 0.552E-02 0.157E-01 DAV: 4 -0.242930746866E+04 0.18654E-04 -0.37526E-03 2328 0.483E-02 0.151E-01 DAV: 5 -0.242930724819E+04 0.22047E-03 -0.23400E-03 2247 0.438E-02 0.549E-02 DAV: 6 -0.242930723480E+04 0.13386E-04 -0.56777E-04 2022 0.222E-02 0.279E-02 DAV: 7 -0.242930722850E+04 0.62984E-05 -0.73915E-05 1905 0.106E-02 379 F= -.24293072E+04 E0= -.24293896E+04 d E =-.333783E-02 trial-energy change: -0.003338 1 .order -0.003322 -0.005000 -0.001644 step: 0.5821(harm= 0.5821) dis= 0.00863 next Energy= -2429.307615 (dE=-0.372E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242930637895E+04 0.85585E-03 -0.73872E-01 1704 0.104E+00 0.195E-01 DAV: 2 -0.242930778185E+04 -0.14029E-02 -0.16289E-02 1959 0.140E-01 0.108E-01 DAV: 3 -0.242930768676E+04 0.95094E-04 -0.57870E-04 2103 0.271E-02 0.755E-02 DAV: 4 -0.242930768594E+04 0.81398E-06 -0.84707E-04 2319 0.240E-02 0.736E-02 DAV: 5 -0.242930763485E+04 0.51092E-04 -0.60320E-04 2256 0.217E-02 0.296E-02 DAV: 6 -0.242930762925E+04 0.55995E-05 -0.14461E-04 1968 0.111E-02 0.141E-02 DAV: 7 -0.242930762749E+04 0.17617E-05 -0.18418E-05 1131 0.552E-03 380 F= -.24293076E+04 E0= -.24293901E+04 d E =-.373682E-02 curvature: -5.78 expect dE=-0.636E-01 dE for cont linesearch -0.494E-07 trial: gam= 0.85237 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.466E-04 (trialstep = 0.429E+00) search vector abs. value= 0.196E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242930589721E+04 0.17320E-02 -0.28754E+00 1704 0.205E+00 0.376E-01 DAV: 2 -0.242931122672E+04 -0.53295E-02 -0.61798E-02 1950 0.272E-01 0.208E-01 DAV: 3 -0.242931081815E+04 0.40858E-03 -0.13390E-03 2085 0.480E-02 0.132E-01 DAV: 4 -0.242931074243E+04 0.75721E-04 -0.17821E-03 2112 0.492E-02 0.875E-02 DAV: 5 -0.242931063491E+04 0.10751E-03 -0.10325E-03 2085 0.340E-02 0.302E-02 DAV: 6 -0.242931063540E+04 -0.49292E-06 -0.15240E-04 1995 0.142E-02 0.260E-02 DAV: 7 -0.242931063030E+04 0.51053E-05 -0.60655E-05 1635 0.855E-03 381 F= -.24293106E+04 E0= -.24293928E+04 d E =-.300281E-02 trial-energy change: -0.003003 1 .order -0.002985 -0.004698 -0.001273 step: 0.5884(harm= 0.5884) dis= 0.00775 next Energy= -2429.310849 (dE=-0.322E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242931019959E+04 0.43582E-03 -0.39750E-01 1716 0.761E-01 0.143E-01 DAV: 2 -0.242931094760E+04 -0.74801E-03 -0.86377E-03 1950 0.102E-01 0.774E-02 DAV: 3 -0.242931089646E+04 0.51140E-04 -0.23300E-04 2094 0.191E-02 0.521E-02 DAV: 4 -0.242931090169E+04 -0.52319E-05 -0.44328E-04 2292 0.193E-02 0.564E-02 DAV: 5 -0.242931086611E+04 0.35579E-04 -0.35875E-04 2220 0.161E-02 0.206E-02 DAV: 6 -0.242931086447E+04 0.16390E-05 -0.62877E-05 1536 0.780E-03 382 F= -.24293109E+04 E0= -.24293928E+04 d E =-.323698E-02 curvature: -5.26 expect dE=-0.539E-01 dE for cont linesearch -0.872E-08 trial: gam= 0.92963 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.180E-04 (trialstep = 0.461E+00) search vector abs. value= 0.179E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242930877856E+04 0.20876E-02 -0.31170E+00 1704 0.213E+00 0.400E-01 DAV: 2 -0.242931455067E+04 -0.57721E-02 -0.67122E-02 1941 0.285E-01 0.214E-01 DAV: 3 -0.242931411809E+04 0.43257E-03 -0.14277E-03 2094 0.490E-02 0.138E-01 DAV: 4 -0.242931411140E+04 0.66906E-05 -0.17807E-03 2130 0.502E-02 0.116E-01 DAV: 5 -0.242931393775E+04 0.17365E-03 -0.14028E-03 2148 0.391E-02 0.520E-02 DAV: 6 -0.242931392729E+04 0.10466E-04 -0.40844E-04 2040 0.166E-02 0.322E-02 DAV: 7 -0.242931391824E+04 0.90459E-05 -0.55491E-05 1653 0.923E-03 383 F= -.24293139E+04 E0= -.24293959E+04 d E =-.305377E-02 trial-energy change: -0.003054 1 .order -0.003049 -0.004717 -0.001382 step: 0.6518(harm= 0.6518) dis= 0.00784 next Energy= -2429.314200 (dE=-0.334E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242931327870E+04 0.64859E-03 -0.53539E-01 1704 0.885E-01 0.169E-01 DAV: 2 -0.242931429675E+04 -0.10180E-02 -0.11725E-02 1941 0.119E-01 0.885E-02 DAV: 3 -0.242931422527E+04 0.71481E-04 -0.25096E-04 2094 0.206E-02 0.567E-02 DAV: 4 -0.242931422105E+04 0.42147E-05 -0.35572E-04 2157 0.208E-02 0.432E-02 DAV: 5 -0.242931419401E+04 0.27044E-04 -0.21566E-04 2094 0.149E-02 0.139E-02 DAV: 6 -0.242931419398E+04 0.28696E-07 -0.27975E-05 1347 0.619E-03 384 F= -.24293142E+04 E0= -.24293963E+04 d E =-.332951E-02 curvature: -5.71 expect dE=-0.686E-01 dE for cont linesearch -0.259E-06 trial: gam= 1.17091 g(F)= 0.120E-01 g(S)= 0.000E+00 ort =-0.903E-04 (trialstep = 0.347E+00) search vector abs. value= 0.258E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242931323108E+04 0.96293E-03 -0.24478E+00 1704 0.189E+00 0.339E-01 DAV: 2 -0.242931776382E+04 -0.45327E-02 -0.52446E-02 1932 0.251E-01 0.192E-01 DAV: 3 -0.242931747245E+04 0.29137E-03 -0.15498E-03 2076 0.449E-02 0.132E-01 DAV: 4 -0.242931751698E+04 -0.44538E-04 -0.29786E-03 2391 0.458E-02 0.139E-01 DAV: 5 -0.242931728804E+04 0.22894E-03 -0.18439E-03 2265 0.395E-02 0.378E-02 DAV: 6 -0.242931729909E+04 -0.11044E-04 -0.31297E-04 1995 0.170E-02 0.272E-02 DAV: 7 -0.242931729154E+04 0.75417E-05 -0.48128E-05 1590 0.871E-03 385 F= -.24293173E+04 E0= -.24293998E+04 d E =-.309757E-02 trial-energy change: -0.003098 1 .order -0.003083 -0.004137 -0.002030 step: 0.6819(harm= 0.6819) dis= 0.00965 next Energy= -2429.318255 (dE=-0.406E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242931448644E+04 0.28126E-02 -0.22721E+00 1704 0.182E+00 0.328E-01 DAV: 2 -0.242931871677E+04 -0.42303E-02 -0.48829E-02 1932 0.243E-01 0.184E-01 DAV: 3 -0.242931843128E+04 0.28549E-03 -0.11975E-03 2076 0.420E-02 0.121E-01 DAV: 4 -0.242931848262E+04 -0.51340E-04 -0.24628E-03 2319 0.459E-02 0.127E-01 DAV: 5 -0.242931828074E+04 0.20187E-03 -0.17725E-03 2301 0.372E-02 0.420E-02 DAV: 6 -0.242931828361E+04 -0.28687E-05 -0.29689E-04 1995 0.157E-02 0.272E-02 DAV: 7 -0.242931827589E+04 0.77256E-05 -0.47587E-05 1572 0.862E-03 386 F= -.24293183E+04 E0= -.24294012E+04 d E =-.408191E-02 curvature: -7.38 expect dE=-0.101E+00 dE for cont linesearch -0.263E-07 trial: gam= 1.11297 g(F)= 0.136E-01 g(S)= 0.000E+00 ort = 0.303E-04 (trialstep = 0.321E+00) search vector abs. value= 0.333E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242931698086E+04 0.13028E-02 -0.26816E+00 1704 0.198E+00 0.359E-01 DAV: 2 -0.242932200644E+04 -0.50256E-02 -0.57601E-02 1923 0.262E-01 0.201E-01 DAV: 3 -0.242932168699E+04 0.31946E-03 -0.18214E-03 2085 0.453E-02 0.141E-01 DAV: 4 -0.242932174092E+04 -0.53939E-04 -0.39234E-03 2481 0.448E-02 0.150E-01 DAV: 5 -0.242932149543E+04 0.24549E-03 -0.19549E-03 2319 0.391E-02 0.390E-02 DAV: 6 -0.242932150833E+04 -0.12900E-04 -0.26122E-04 2004 0.172E-02 0.260E-02 DAV: 7 -0.242932150169E+04 0.66435E-05 -0.43051E-05 1617 0.896E-03 387 F= -.24293215E+04 E0= -.24294044E+04 d E =-.322580E-02 trial-energy change: -0.003226 1 .order -0.003221 -0.004384 -0.002058 step: 0.6043(harm= 0.6043) dis= 0.00942 next Energy= -2429.322407 (dE=-0.413E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242931884641E+04 0.26619E-02 -0.20978E+00 1704 0.175E+00 0.318E-01 DAV: 2 -0.242932278660E+04 -0.39402E-02 -0.45127E-02 1923 0.232E-01 0.178E-01 DAV: 3 -0.242932253863E+04 0.24797E-03 -0.14798E-03 2085 0.405E-02 0.125E-01 DAV: 4 -0.242932257460E+04 -0.35968E-04 -0.30762E-03 2463 0.395E-02 0.132E-01 DAV: 5 -0.242932238591E+04 0.18869E-03 -0.15300E-03 2292 0.349E-02 0.354E-02 DAV: 6 -0.242932239419E+04 -0.82844E-05 -0.21342E-04 2004 0.156E-02 0.230E-02 DAV: 7 -0.242932238858E+04 0.56188E-05 -0.33896E-05 1563 0.810E-03 388 F= -.24293224E+04 E0= -.24294051E+04 d E =-.411269E-02 curvature: -7.36 expect dE=-0.967E-01 dE for cont linesearch -0.310E-06 trial: gam= 0.97637 g(F)= 0.131E-01 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.377E+00) search vector abs. value= 0.330E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242931948452E+04 0.29097E-02 -0.37999E+00 1704 0.235E+00 0.427E-01 DAV: 2 -0.242932655884E+04 -0.70743E-02 -0.81463E-02 1941 0.313E-01 0.237E-01 DAV: 3 -0.242932607438E+04 0.48446E-03 -0.21101E-03 2067 0.539E-02 0.160E-01 DAV: 4 -0.242932615259E+04 -0.78206E-04 -0.45927E-03 2418 0.566E-02 0.172E-01 DAV: 5 -0.242932580325E+04 0.34933E-03 -0.27792E-03 2283 0.472E-02 0.475E-02 DAV: 6 -0.242932581747E+04 -0.14215E-04 -0.44126E-04 2013 0.204E-02 0.326E-02 DAV: 7 -0.242932580694E+04 0.10530E-04 -0.69051E-05 1896 0.105E-02 0.202E-02 DAV: 8 -0.242932580214E+04 0.47971E-05 -0.21719E-05 1392 0.669E-03 389 F= -.24293258E+04 E0= -.24294081E+04 d E =-.341357E-02 trial-energy change: -0.003414 1 .order -0.003437 -0.004916 -0.001957 step: 0.6270(harm= 0.6270) dis= 0.00964 next Energy= -2429.326472 (dE=-0.408E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242932363743E+04 0.21695E-02 -0.16631E+00 1704 0.156E+00 0.282E-01 DAV: 2 -0.242932673559E+04 -0.30982E-02 -0.35678E-02 1941 0.207E-01 0.157E-01 DAV: 3 -0.242932651791E+04 0.21768E-03 -0.89656E-04 2076 0.360E-02 0.106E-01 DAV: 4 -0.242932655112E+04 -0.33219E-04 -0.19081E-03 2400 0.378E-02 0.115E-01 DAV: 5 -0.242932639444E+04 0.15668E-03 -0.12829E-03 2283 0.317E-02 0.330E-02 DAV: 6 -0.242932639962E+04 -0.51761E-05 -0.20155E-04 2013 0.139E-02 0.218E-02 DAV: 7 -0.242932639444E+04 0.51754E-05 -0.28372E-05 1329 0.712E-03 390 F= -.24293264E+04 E0= -.24294084E+04 d E =-.400587E-02 curvature: -7.95 expect dE=-0.113E+00 dE for cont linesearch -0.968E-06 trial: gam= 1.06431 g(F)= 0.142E-01 g(S)= 0.000E+00 ort =-0.201E-03 (trialstep = 0.364E+00) search vector abs. value= 0.388E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242932313851E+04 0.32611E-02 -0.41499E+00 1704 0.246E+00 0.436E-01 DAV: 2 -0.242933084333E+04 -0.77048E-02 -0.88710E-02 1923 0.326E-01 0.247E-01 DAV: 3 -0.242933034382E+04 0.49950E-03 -0.23729E-03 2085 0.555E-02 0.171E-01 DAV: 4 -0.242933047095E+04 -0.12713E-03 -0.56859E-03 2436 0.581E-02 0.192E-01 DAV: 5 -0.242933002582E+04 0.44513E-03 -0.27727E-03 2274 0.492E-02 0.378E-02 DAV: 6 -0.242933006376E+04 -0.37935E-04 -0.33232E-04 1995 0.207E-02 0.318E-02 DAV: 7 -0.242933005754E+04 0.62193E-05 -0.62677E-05 1806 0.944E-03 391 F= -.24293301E+04 E0= -.24294127E+04 d E =-.366310E-02 trial-energy change: -0.003663 1 .order -0.003632 -0.005090 -0.002175 step: 0.6353(harm= 0.6353) dis= 0.01101 next Energy= -2429.330839 (dE=-0.444E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242932696351E+04 0.31002E-02 -0.23122E+00 1704 0.184E+00 0.329E-01 DAV: 2 -0.242933128206E+04 -0.43186E-02 -0.49684E-02 1941 0.244E-01 0.184E-01 DAV: 3 -0.242933100283E+04 0.27923E-03 -0.12871E-03 2085 0.417E-02 0.125E-01 DAV: 4 -0.242933107980E+04 -0.76969E-04 -0.31627E-03 2427 0.443E-02 0.144E-01 DAV: 5 -0.242933082820E+04 0.25160E-03 -0.16788E-03 2274 0.368E-02 0.300E-02 DAV: 6 -0.242933084791E+04 -0.19713E-04 -0.19222E-04 2004 0.158E-02 0.249E-02 DAV: 7 -0.242933084263E+04 0.52870E-05 -0.36761E-05 1545 0.752E-03 392 F= -.24293308E+04 E0= -.24294140E+04 d E =-.444818E-02 curvature: -8.81 expect dE=-0.127E+00 dE for cont linesearch -0.308E-05 trial: gam= 1.01103 g(F)= 0.144E-01 g(S)= 0.000E+00 ort =-0.368E-03 (trialstep = 0.395E+00) search vector abs. value= 0.410E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242932600668E+04 0.48412E-02 -0.50659E+00 1704 0.271E+00 0.489E-01 DAV: 2 -0.242933544274E+04 -0.94361E-02 -0.10884E-01 1932 0.359E-01 0.278E-01 DAV: 3 -0.242933484949E+04 0.59325E-03 -0.38163E-03 2112 0.649E-02 0.196E-01 DAV: 4 -0.242933484166E+04 0.78305E-05 -0.63763E-03 2364 0.610E-02 0.190E-01 DAV: 5 -0.242933448522E+04 0.35643E-03 -0.33786E-03 2238 0.551E-02 0.654E-02 DAV: 6 -0.242933447147E+04 0.13751E-04 -0.64518E-04 2022 0.262E-02 0.361E-02 DAV: 7 -0.242933445897E+04 0.12496E-04 -0.90423E-05 1941 0.127E-02 0.227E-02 DAV: 8 -0.242933445587E+04 0.30997E-05 -0.39332E-05 1698 0.800E-03 393 F= -.24293345E+04 E0= -.24294180E+04 d E =-.361325E-02 trial-energy change: -0.003613 1 .order -0.003635 -0.005543 -0.001727 step: 0.5744(harm= 0.5744) dis= 0.01052 next Energy= -2429.334869 (dE=-0.403E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242933305733E+04 0.14016E-02 -0.10380E+00 1704 0.123E+00 0.222E-01 DAV: 2 -0.242933499896E+04 -0.19416E-02 -0.22339E-02 1932 0.163E-01 0.126E-01 DAV: 3 -0.242933488124E+04 0.11772E-03 -0.79220E-04 2112 0.297E-02 0.894E-02 DAV: 4 -0.242933487795E+04 0.32854E-05 -0.12319E-03 2382 0.275E-02 0.869E-02 DAV: 5 -0.242933480779E+04 0.70165E-04 -0.73912E-04 2256 0.252E-02 0.316E-02 DAV: 6 -0.242933480280E+04 0.49911E-05 -0.14899E-04 1986 0.123E-02 0.159E-02 DAV: 7 -0.242933480032E+04 0.24759E-05 -0.18127E-05 1158 0.593E-03 394 F= -.24293348E+04 E0= -.24294185E+04 d E =-.395769E-02 curvature: -8.40 expect dE=-0.107E+00 dE for cont linesearch -0.288E-05 trial: gam= 0.86295 g(F)= 0.127E-01 g(S)= 0.000E+00 ort =-0.375E-03 (trialstep = 0.431E+00) search vector abs. value= 0.317E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242933031546E+04 0.44873E-02 -0.47588E+00 1704 0.263E+00 0.480E-01 DAV: 2 -0.242933905922E+04 -0.87438E-02 -0.10151E-01 1932 0.349E-01 0.264E-01 DAV: 3 -0.242933839571E+04 0.66352E-03 -0.21392E-03 2094 0.606E-02 0.169E-01 DAV: 4 -0.242933841584E+04 -0.20131E-04 -0.39829E-03 2166 0.642E-02 0.156E-01 DAV: 5 -0.242933810309E+04 0.31275E-03 -0.30216E-03 2247 0.488E-02 0.591E-02 DAV: 6 -0.242933809697E+04 0.61125E-05 -0.44552E-04 2013 0.206E-02 0.387E-02 DAV: 7 -0.242933808152E+04 0.15451E-04 -0.96929E-05 1905 0.120E-02 0.238E-02 DAV: 8 -0.242933807474E+04 0.67796E-05 -0.40608E-05 1797 0.844E-03 395 F= -.24293381E+04 E0= -.24294211E+04 d E =-.327442E-02 trial-energy change: -0.003274 1 .order -0.003311 -0.005348 -0.001274 step: 0.5660(harm= 0.5660) dis= 0.00917 next Energy= -2429.338310 (dE=-0.351E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242933747464E+04 0.60688E-03 -0.46497E-01 1704 0.823E-01 0.152E-01 DAV: 2 -0.242933833172E+04 -0.85708E-03 -0.99862E-03 1941 0.109E-01 0.823E-02 DAV: 3 -0.242933826423E+04 0.67482E-04 -0.21682E-04 2085 0.197E-02 0.530E-02 DAV: 4 -0.242933826072E+04 0.35157E-05 -0.41944E-04 2220 0.205E-02 0.507E-02 DAV: 5 -0.242933822909E+04 0.31631E-04 -0.31598E-04 2229 0.155E-02 0.202E-02 DAV: 6 -0.242933822701E+04 0.20786E-05 -0.47069E-05 1536 0.720E-03 396 F= -.24293382E+04 E0= -.24294209E+04 d E =-.342669E-02 curvature: -7.24 expect dE=-0.825E-01 dE for cont linesearch -0.142E-05 trial: gam= 0.89991 g(F)= 0.114E-01 g(S)= 0.000E+00 ort =-0.250E-03 (trialstep = 0.458E+00) search vector abs. value= 0.268E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242933395906E+04 0.42700E-02 -0.45936E+00 1704 0.258E+00 0.464E-01 DAV: 2 -0.242934238388E+04 -0.84248E-02 -0.97934E-02 1941 0.343E-01 0.259E-01 DAV: 3 -0.242934176646E+04 0.61742E-03 -0.21471E-03 2085 0.577E-02 0.167E-01 DAV: 4 -0.242934179589E+04 -0.29432E-04 -0.36518E-03 2139 0.623E-02 0.153E-01 DAV: 5 -0.242934151149E+04 0.28440E-03 -0.28751E-03 2238 0.473E-02 0.601E-02 DAV: 6 -0.242934150461E+04 0.68768E-05 -0.45224E-04 2004 0.193E-02 0.370E-02 DAV: 7 -0.242934149257E+04 0.12041E-04 -0.91403E-05 1815 0.106E-02 0.231E-02 DAV: 8 -0.242934148824E+04 0.43237E-05 -0.36996E-05 1509 0.782E-03 397 F= -.24293415E+04 E0= -.24294246E+04 d E =-.326124E-02 trial-energy change: -0.003261 1 .order -0.003310 -0.005114 -0.001506 step: 0.6754(harm= 0.6495) dis= 0.00970 next Energy= -2429.341840 (dE=-0.361E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242934002480E+04 0.14678E-02 -0.10320E+00 1704 0.122E+00 0.221E-01 DAV: 2 -0.242934193067E+04 -0.19059E-02 -0.22052E-02 1941 0.163E-01 0.123E-01 DAV: 3 -0.242934179358E+04 0.13710E-03 -0.46461E-04 2076 0.272E-02 0.783E-02 DAV: 4 -0.242934179615E+04 -0.25720E-05 -0.79634E-04 2130 0.297E-02 0.688E-02 DAV: 5 -0.242934173931E+04 0.56839E-04 -0.61766E-04 2220 0.218E-02 0.292E-02 DAV: 6 -0.242934173625E+04 0.30629E-05 -0.10114E-04 1869 0.909E-03 0.171E-02 DAV: 7 -0.242934173356E+04 0.26872E-05 -0.19558E-05 1068 0.512E-03 398 F= -.24293417E+04 E0= -.24294251E+04 d E =-.350655E-02 curvature: -7.65 expect dE=-0.102E+00 dE for cont linesearch -0.242E-04 trial: gam= 1.20552 g(F)= 0.134E-01 g(S)= 0.000E+00 ort =-0.921E-03 (trialstep = 0.336E+00) search vector abs. value= 0.401E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242933875879E+04 0.29775E-02 -0.35640E+00 1704 0.227E+00 0.407E-01 DAV: 2 -0.242934529212E+04 -0.65333E-02 -0.75414E-02 1923 0.299E-01 0.229E-01 DAV: 3 -0.242934484911E+04 0.44300E-03 -0.19616E-03 2076 0.513E-02 0.154E-01 DAV: 4 -0.242934494855E+04 -0.99436E-04 -0.45761E-03 2400 0.552E-02 0.173E-01 DAV: 5 -0.242934459014E+04 0.35841E-03 -0.25278E-03 2265 0.456E-02 0.412E-02 DAV: 6 -0.242934461165E+04 -0.21514E-04 -0.30871E-04 1977 0.193E-02 0.311E-02 DAV: 7 -0.242934460199E+04 0.96642E-05 -0.58571E-05 1833 0.992E-03 399 F= -.24293446E+04 E0= -.24294287E+04 d E =-.286843E-02 trial-energy change: -0.002868 1 .order -0.002859 -0.004118 -0.001600 step: 0.5487(harm= 0.5487) dis= 0.00992 next Energy= -2429.345101 (dE=-0.337E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242934272375E+04 0.18879E-02 -0.14382E+00 1704 0.144E+00 0.262E-01 DAV: 2 -0.242934538749E+04 -0.26637E-02 -0.30670E-02 1932 0.191E-01 0.145E-01 DAV: 3 -0.242934521253E+04 0.17496E-03 -0.77276E-04 2076 0.330E-02 0.966E-02 DAV: 4 -0.242934525107E+04 -0.38542E-04 -0.17658E-03 2364 0.357E-02 0.108E-01 DAV: 5 -0.242934511316E+04 0.13791E-03 -0.10959E-03 2292 0.293E-02 0.295E-02 DAV: 6 -0.242934511855E+04 -0.53955E-05 -0.13753E-04 1986 0.125E-02 0.207E-02 DAV: 7 -0.242934511375E+04 0.48061E-05 -0.24853E-05 1239 0.663E-03 400 F= -.24293451E+04 E0= -.24294296E+04 d E =-.338019E-02 curvature: -8.96 expect dE=-0.102E+00 dE for cont linesearch -0.573E-07 trial: gam= 0.71236 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.506E-04 (trialstep = 0.378E+00) search vector abs. value= 0.215E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242934389470E+04 0.12239E-02 -0.24498E+00 1704 0.189E+00 0.354E-01 DAV: 2 -0.242934848273E+04 -0.45880E-02 -0.52994E-02 1950 0.252E-01 0.190E-01 DAV: 3 -0.242934814931E+04 0.33342E-03 -0.10767E-03 2076 0.424E-02 0.123E-01 DAV: 4 -0.242934823420E+04 -0.84891E-04 -0.27197E-03 2328 0.477E-02 0.142E-01 DAV: 5 -0.242934798330E+04 0.25090E-03 -0.16948E-03 2364 0.356E-02 0.337E-02 DAV: 6 -0.242934799837E+04 -0.15061E-04 -0.18005E-04 1995 0.145E-02 0.252E-02 DAV: 7 -0.242934799302E+04 0.53459E-05 -0.48088E-05 1698 0.857E-03 401 F= -.24293480E+04 E0= -.24294321E+04 d E =-.287927E-02 trial-energy change: -0.002879 1 .order -0.002857 -0.004339 -0.001376 step: 0.5538(harm= 0.5538) dis= 0.00724 next Energy= -2429.348290 (dE=-0.318E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242934740279E+04 0.59558E-03 -0.52854E-01 1704 0.877E-01 0.167E-01 DAV: 2 -0.242934840146E+04 -0.99867E-03 -0.11536E-02 1959 0.118E-01 0.882E-02 DAV: 3 -0.242934832827E+04 0.73181E-04 -0.23821E-04 2085 0.203E-02 0.569E-02 DAV: 4 -0.242934833955E+04 -0.11273E-04 -0.55158E-04 2292 0.224E-02 0.633E-02 DAV: 5 -0.242934828973E+04 0.49820E-04 -0.38380E-04 2292 0.168E-02 0.183E-02 DAV: 6 -0.242934829082E+04 -0.10972E-05 -0.48013E-05 1572 0.715E-03 402 F= -.24293483E+04 E0= -.24294320E+04 d E =-.317708E-02 curvature: -5.19 expect dE=-0.495E-01 dE for cont linesearch -0.885E-06 trial: gam= 0.88931 g(F)= 0.955E-02 g(S)= 0.000E+00 ort =-0.191E-03 (trialstep = 0.413E+00) search vector abs. value= 0.179E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242934682095E+04 0.14688E-02 -0.24795E+00 1704 0.190E+00 0.345E-01 DAV: 2 -0.242935142455E+04 -0.46036E-02 -0.53245E-02 1950 0.253E-01 0.191E-01 DAV: 3 -0.242935109119E+04 0.33336E-03 -0.11835E-03 2067 0.421E-02 0.124E-01 DAV: 4 -0.242935112179E+04 -0.30606E-04 -0.23792E-03 2292 0.463E-02 0.124E-01 DAV: 5 -0.242935093914E+04 0.18266E-03 -0.16694E-03 2328 0.353E-02 0.430E-02 DAV: 6 -0.242935093894E+04 0.19875E-06 -0.25821E-04 2013 0.149E-02 0.268E-02 DAV: 7 -0.242935093173E+04 0.72111E-05 -0.49344E-05 1689 0.876E-03 403 F= -.24293509E+04 E0= -.24294344E+04 d E =-.264090E-02 trial-energy change: -0.002641 1 .order -0.002646 -0.003878 -0.001414 step: 0.6505(harm= 0.6505) dis= 0.00750 next Energy= -2429.351343 (dE=-0.305E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242934994854E+04 0.99040E-03 -0.81766E-01 1704 0.109E+00 0.200E-01 DAV: 2 -0.242935148720E+04 -0.15387E-02 -0.17708E-02 1950 0.146E-01 0.109E-01 DAV: 3 -0.242935137746E+04 0.10975E-03 -0.37134E-04 2067 0.242E-02 0.701E-02 DAV: 4 -0.242935137871E+04 -0.12489E-05 -0.72357E-04 2229 0.271E-02 0.633E-02 DAV: 5 -0.242935132991E+04 0.48796E-04 -0.52166E-04 2292 0.192E-02 0.252E-02 DAV: 6 -0.242935132809E+04 0.18185E-05 -0.74176E-05 1725 0.813E-03 404 F= -.24293513E+04 E0= -.24294347E+04 d E =-.303727E-02 curvature: -6.21 expect dE=-0.620E-01 dE for cont linesearch -0.192E-06 trial: gam= 1.00048 g(F)= 0.998E-02 g(S)= 0.000E+00 ort =-0.744E-04 (trialstep = 0.436E+00) search vector abs. value= 0.189E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242934934747E+04 0.19824E-02 -0.28652E+00 1704 0.204E+00 0.383E-01 DAV: 2 -0.242935460489E+04 -0.52574E-02 -0.61646E-02 1950 0.272E-01 0.207E-01 DAV: 3 -0.242935420747E+04 0.39742E-03 -0.19209E-03 2076 0.499E-02 0.138E-01 DAV: 4 -0.242935418006E+04 0.27409E-04 -0.31946E-03 2328 0.479E-02 0.128E-01 DAV: 5 -0.242935400575E+04 0.17431E-03 -0.20406E-03 2265 0.394E-02 0.532E-02 DAV: 6 -0.242935399108E+04 0.14675E-04 -0.35838E-04 2040 0.190E-02 0.292E-02 DAV: 7 -0.242935398166E+04 0.94119E-05 -0.61464E-05 1941 0.102E-02 405 F= -.24293540E+04 E0= -.24294383E+04 d E =-.265357E-02 trial-energy change: -0.002654 1 .order -0.002651 -0.004322 -0.000979 step: 0.5642(harm= 0.5642) dis= 0.00645 next Energy= -2429.354122 (dE=-0.279E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242935369510E+04 0.29598E-03 -0.24596E-01 1704 0.598E-01 0.115E-01 DAV: 2 -0.242935415230E+04 -0.45720E-03 -0.53671E-03 1977 0.805E-02 0.605E-02 DAV: 3 -0.242935411512E+04 0.37176E-04 -0.15249E-04 2094 0.158E-02 0.396E-02 DAV: 4 -0.242935410751E+04 0.76142E-05 -0.22552E-04 2085 0.152E-02 0.326E-02 DAV: 5 -0.242935408931E+04 0.18196E-04 -0.13816E-04 1968 0.124E-02 0.121E-02 DAV: 6 -0.242935408912E+04 0.19532E-06 -0.30379E-05 1329 0.593E-03 406 F= -.24293541E+04 E0= -.24294388E+04 d E =-.276103E-02 curvature: -5.39 expect dE=-0.492E-01 dE for cont linesearch -0.155E-05 trial: gam= 0.93210 g(F)= 0.913E-02 g(S)= 0.000E+00 ort =-0.233E-03 (trialstep = 0.462E+00) search vector abs. value= 0.173E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242935207431E+04 0.20150E-02 -0.28768E+00 1704 0.204E+00 0.372E-01 DAV: 2 -0.242935739652E+04 -0.53222E-02 -0.61353E-02 1932 0.270E-01 0.207E-01 DAV: 3 -0.242935701761E+04 0.37891E-03 -0.13180E-03 2076 0.472E-02 0.136E-01 DAV: 4 -0.242935701239E+04 0.52199E-05 -0.17335E-03 2157 0.469E-02 0.118E-01 DAV: 5 -0.242935686266E+04 0.14973E-03 -0.16840E-03 2211 0.388E-02 0.627E-02 DAV: 6 -0.242935683268E+04 0.29983E-04 -0.48508E-04 2112 0.181E-02 0.278E-02 DAV: 7 -0.242935682707E+04 0.56133E-05 -0.52216E-05 1716 0.991E-03 407 F= -.24293568E+04 E0= -.24294414E+04 d E =-.273795E-02 trial-energy change: -0.002738 1 .order -0.002742 -0.004119 -0.001365 step: 0.6908(harm= 0.6908) dis= 0.00779 next Energy= -2429.357169 (dE=-0.308E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242935593951E+04 0.89317E-03 -0.70644E-01 1704 0.101E+00 0.187E-01 DAV: 2 -0.242935727145E+04 -0.13319E-02 -0.15243E-02 1941 0.134E-01 0.102E-01 DAV: 3 -0.242935718162E+04 0.89826E-04 -0.31855E-04 2094 0.235E-02 0.667E-02 DAV: 4 -0.242935718145E+04 0.16837E-06 -0.42560E-04 2148 0.234E-02 0.562E-02 DAV: 5 -0.242935714398E+04 0.37473E-04 -0.35073E-04 2202 0.189E-02 0.288E-02 DAV: 6 -0.242935713809E+04 0.58930E-05 -0.10532E-04 1707 0.872E-03 0.140E-02 DAV: 7 -0.242935713625E+04 0.18405E-05 -0.13027E-05 1104 0.517E-03 408 F= -.24293571E+04 E0= -.24294417E+04 d E =-.304713E-02 curvature: -6.70 expect dE=-0.727E-01 dE for cont linesearch -0.524E-06 trial: gam= 1.14891 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.368E+00) search vector abs. value= 0.239E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242935552136E+04 0.16167E-02 -0.26038E+00 1704 0.194E+00 0.357E-01 DAV: 2 -0.242936033778E+04 -0.48164E-02 -0.55814E-02 1950 0.259E-01 0.195E-01 DAV: 3 -0.242935997393E+04 0.36385E-03 -0.11582E-03 2085 0.444E-02 0.125E-01 DAV: 4 -0.242935998329E+04 -0.93575E-05 -0.23162E-03 2184 0.476E-02 0.122E-01 DAV: 5 -0.242935981765E+04 0.16564E-03 -0.18421E-03 2301 0.344E-02 0.481E-02 DAV: 6 -0.242935980908E+04 0.85692E-05 -0.28130E-04 2004 0.155E-02 0.279E-02 DAV: 7 -0.242935980125E+04 0.78288E-05 -0.53766E-05 1734 0.942E-03 409 F= -.24293598E+04 E0= -.24294438E+04 d E =-.266501E-02 trial-energy change: -0.002665 1 .order -0.002670 -0.003939 -0.001402 step: 0.5708(harm= 0.5708) dis= 0.00769 next Energy= -2429.360194 (dE=-0.306E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242935884607E+04 0.96301E-03 -0.79600E-01 1704 0.107E+00 0.200E-01 DAV: 2 -0.242936033497E+04 -0.14889E-02 -0.17249E-02 1950 0.144E-01 0.108E-01 DAV: 3 -0.242936022162E+04 0.11335E-03 -0.36668E-04 2094 0.255E-02 0.687E-02 DAV: 4 -0.242936021140E+04 0.10215E-04 -0.68410E-04 2130 0.268E-02 0.584E-02 DAV: 5 -0.242936016435E+04 0.47053E-04 -0.47726E-04 2202 0.192E-02 0.225E-02 DAV: 6 -0.242936016287E+04 0.14770E-05 -0.73065E-05 1860 0.865E-03 410 F= -.24293602E+04 E0= -.24294437E+04 d E =-.302663E-02 curvature: -6.36 expect dE=-0.653E-01 dE for cont linesearch -0.249E-06 trial: gam= 0.93767 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.967E-04 (trialstep = 0.408E+00) search vector abs. value= 0.220E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242935816733E+04 0.19970E-02 -0.29108E+00 1704 0.205E+00 0.377E-01 DAV: 2 -0.242936361872E+04 -0.54514E-02 -0.63243E-02 1941 0.275E-01 0.213E-01 DAV: 3 -0.242936328280E+04 0.33591E-03 -0.26693E-03 2085 0.536E-02 0.150E-01 DAV: 4 -0.242936319086E+04 0.91940E-04 -0.27537E-03 2301 0.465E-02 0.128E-01 DAV: 5 -0.242936307213E+04 0.11873E-03 -0.19782E-03 2238 0.438E-02 0.731E-02 DAV: 6 -0.242936302460E+04 0.47537E-04 -0.69088E-04 2067 0.224E-02 0.296E-02 DAV: 7 -0.242936301920E+04 0.53938E-05 -0.70054E-05 1842 0.104E-02 411 F= -.24293630E+04 E0= -.24294471E+04 d E =-.285633E-02 trial-energy change: -0.002856 1 .order -0.002846 -0.004151 -0.001542 step: 0.6494(harm= 0.6494) dis= 0.00832 next Energy= -2429.363465 (dE=-0.330E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242936173690E+04 0.12877E-02 -0.10169E+00 1704 0.121E+00 0.224E-01 DAV: 2 -0.242936366685E+04 -0.19299E-02 -0.22274E-02 1950 0.163E-01 0.126E-01 DAV: 3 -0.242936354911E+04 0.11774E-03 -0.89772E-04 2085 0.322E-02 0.893E-02 DAV: 4 -0.242936351672E+04 0.32389E-04 -0.96398E-04 2301 0.281E-02 0.765E-02 DAV: 5 -0.242936347091E+04 0.45814E-04 -0.71275E-04 2229 0.267E-02 0.443E-02 DAV: 6 -0.242936345210E+04 0.18811E-04 -0.25446E-04 2067 0.138E-02 0.181E-02 DAV: 7 -0.242936344925E+04 0.28510E-05 -0.24705E-05 1356 0.665E-03 412 F= -.24293634E+04 E0= -.24294481E+04 d E =-.328637E-02 curvature: -7.03 expect dE=-0.741E-01 dE for cont linesearch -0.261E-06 trial: gam= 1.01939 g(F)= 0.105E-01 g(S)= 0.000E+00 ort =-0.905E-04 (trialstep = 0.420E+00) search vector abs. value= 0.239E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242936065956E+04 0.27925E-02 -0.33381E+00 1704 0.220E+00 0.402E-01 DAV: 2 -0.242936690353E+04 -0.62440E-02 -0.71829E-02 1914 0.292E-01 0.223E-01 DAV: 3 -0.242936647279E+04 0.43074E-03 -0.17545E-03 2076 0.505E-02 0.147E-01 DAV: 4 -0.242936652633E+04 -0.53547E-04 -0.33059E-03 2265 0.533E-02 0.152E-01 DAV: 5 -0.242936625139E+04 0.27494E-03 -0.23356E-03 2256 0.443E-02 0.488E-02 DAV: 6 -0.242936625600E+04 -0.46040E-05 -0.38630E-04 2004 0.193E-02 0.314E-02 DAV: 7 -0.242936624536E+04 0.10640E-04 -0.62956E-05 1824 0.993E-03 0.194E-02 DAV: 8 -0.242936624156E+04 0.37960E-05 -0.24474E-05 1356 0.660E-03 413 F= -.24293662E+04 E0= -.24294511E+04 d E =-.279232E-02 trial-energy change: -0.002792 1 .order -0.002819 -0.004392 -0.001245 step: 0.5865(harm= 0.5865) dis= 0.00754 next Energy= -2429.366514 (dE=-0.306E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242936559699E+04 0.64837E-03 -0.52255E-01 1704 0.871E-01 0.160E-01 DAV: 2 -0.242936658022E+04 -0.98323E-03 -0.11301E-02 1941 0.116E-01 0.879E-02 DAV: 3 -0.242936651265E+04 0.67576E-04 -0.27226E-04 2076 0.201E-02 0.580E-02 DAV: 4 -0.242936652084E+04 -0.81895E-05 -0.50324E-04 2283 0.212E-02 0.606E-02 DAV: 5 -0.242936647874E+04 0.42092E-04 -0.37132E-04 2265 0.175E-02 0.209E-02 DAV: 6 -0.242936647802E+04 0.72441E-06 -0.60772E-05 1590 0.804E-03 414 F= -.24293665E+04 E0= -.24294513E+04 d E =-.302877E-02 curvature: -6.71 expect dE=-0.708E-01 dE for cont linesearch -0.437E-06 trial: gam= 0.99161 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.125E-03 (trialstep = 0.442E+00) search vector abs. value= 0.245E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242936301973E+04 0.34590E-02 -0.38789E+00 1704 0.237E+00 0.437E-01 DAV: 2 -0.242937026692E+04 -0.72472E-02 -0.83864E-02 1941 0.317E-01 0.237E-01 DAV: 3 -0.242936974738E+04 0.51955E-03 -0.18451E-03 2085 0.540E-02 0.152E-01 DAV: 4 -0.242936975367E+04 -0.62967E-05 -0.34478E-03 2211 0.598E-02 0.144E-01 DAV: 5 -0.242936952076E+04 0.23291E-03 -0.28645E-03 2274 0.443E-02 0.596E-02 DAV: 6 -0.242936950792E+04 0.12841E-04 -0.42632E-04 1995 0.193E-02 0.345E-02 DAV: 7 -0.242936949673E+04 0.11194E-04 -0.76870E-05 1932 0.108E-02 0.211E-02 DAV: 8 -0.242936949004E+04 0.66895E-05 -0.23600E-05 1509 0.728E-03 415 F= -.24293695E+04 E0= -.24294535E+04 d E =-.301202E-02 trial-energy change: -0.003012 1 .order -0.003030 -0.004610 -0.001449 step: 0.6444(harm= 0.6444) dis= 0.00861 next Energy= -2429.369840 (dE=-0.336E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242936840269E+04 0.10940E-02 -0.81550E-01 1704 0.109E+00 0.200E-01 DAV: 2 -0.242936992805E+04 -0.15254E-02 -0.17664E-02 1950 0.146E-01 0.109E-01 DAV: 3 -0.242936981189E+04 0.11616E-03 -0.36419E-04 2094 0.252E-02 0.693E-02 DAV: 4 -0.242936980064E+04 0.11251E-04 -0.66050E-04 2211 0.284E-02 0.616E-02 DAV: 5 -0.242936975484E+04 0.45794E-04 -0.54028E-04 2256 0.202E-02 0.264E-02 DAV: 6 -0.242936975119E+04 0.36506E-05 -0.82989E-05 1815 0.905E-03 416 F= -.24293698E+04 E0= -.24294532E+04 d E =-.327317E-02 curvature: -7.58 expect dE=-0.889E-01 dE for cont linesearch -0.544E-05 trial: gam= 1.14165 g(F)= 0.117E-01 g(S)= 0.000E+00 ort =-0.420E-03 (trialstep = 0.358E+00) search vector abs. value= 0.331E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242936686838E+04 0.28865E-02 -0.33959E+00 1704 0.222E+00 0.403E-01 DAV: 2 -0.242937320600E+04 -0.63376E-02 -0.72834E-02 1923 0.295E-01 0.220E-01 DAV: 3 -0.242937277080E+04 0.43520E-03 -0.13736E-03 2076 0.470E-02 0.139E-01 DAV: 4 -0.242937269563E+04 0.75173E-04 -0.21698E-03 2112 0.534E-02 0.910E-02 DAV: 5 -0.242937261074E+04 0.84887E-04 -0.15027E-03 2175 0.320E-02 0.444E-02 DAV: 6 -0.242937259990E+04 0.10839E-04 -0.16275E-04 2004 0.132E-02 0.288E-02 DAV: 7 -0.242937259324E+04 0.66629E-05 -0.54970E-05 1536 0.859E-03 417 F= -.24293726E+04 E0= -.24294564E+04 d E =-.284205E-02 trial-energy change: -0.002842 1 .order -0.002808 -0.004030 -0.001586 step: 0.5903(harm= 0.5903) dis= 0.00995 next Energy= -2429.373073 (dE=-0.332E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242937067731E+04 0.19226E-02 -0.14306E+00 1704 0.144E+00 0.263E-01 DAV: 2 -0.242937337308E+04 -0.26958E-02 -0.30826E-02 1923 0.192E-01 0.142E-01 DAV: 3 -0.242937318950E+04 0.18359E-03 -0.55060E-04 2076 0.307E-02 0.896E-02 DAV: 4 -0.242937315698E+04 0.32519E-04 -0.86512E-04 2076 0.356E-02 0.528E-02 DAV: 5 -0.242937311962E+04 0.37352E-04 -0.56829E-04 2058 0.210E-02 0.241E-02 DAV: 6 -0.242937311565E+04 0.39737E-05 -0.50033E-05 1716 0.819E-03 418 F= -.24293731E+04 E0= -.24294572E+04 d E =-.336446E-02 curvature: -8.67 expect dE=-0.933E-01 dE for cont linesearch -0.211E-07 trial: gam= 0.79362 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.284E-04 (trialstep = 0.404E+00) search vector abs. value= 0.219E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242937105709E+04 0.20625E-02 -0.27727E+00 1704 0.200E+00 0.372E-01 DAV: 2 -0.242937620824E+04 -0.51512E-02 -0.59919E-02 1950 0.268E-01 0.203E-01 DAV: 3 -0.242937582115E+04 0.38710E-03 -0.11643E-03 2076 0.465E-02 0.128E-01 DAV: 4 -0.242937572457E+04 0.96573E-04 -0.14780E-03 2058 0.504E-02 0.741E-02 DAV: 5 -0.242937564946E+04 0.75111E-04 -0.85473E-04 2076 0.304E-02 0.334E-02 DAV: 6 -0.242937564056E+04 0.89068E-05 -0.10848E-04 2031 0.132E-02 0.256E-02 DAV: 7 -0.242937563416E+04 0.63928E-05 -0.47406E-05 1662 0.860E-03 419 F= -.24293756E+04 E0= -.24294608E+04 d E =-.251851E-02 trial-energy change: -0.002519 1 .order -0.002528 -0.004344 -0.000712 step: 0.4838(harm= 0.4838) dis= 0.00686 next Energy= -2429.375714 (dE=-0.260E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242937551274E+04 0.12782E-03 -0.10693E-01 1716 0.394E-01 0.756E-02 DAV: 2 -0.242937571451E+04 -0.20178E-03 -0.23696E-03 1968 0.536E-02 0.411E-02 DAV: 3 -0.242937570161E+04 0.12904E-04 -0.10653E-04 1914 0.122E-02 0.326E-02 DAV: 4 -0.242937569579E+04 0.58212E-05 -0.13020E-04 1554 0.984E-03 0.277E-02 DAV: 5 -0.242937568371E+04 0.12079E-04 -0.60394E-05 1599 0.105E-02 0.740E-03 DAV: 6 -0.242937568383E+04 -0.12082E-06 -0.20427E-05 1311 0.508E-03 420 F= -.24293757E+04 E0= -.24294611E+04 d E =-.256818E-02 curvature: -4.93 expect dE=-0.399E-01 dE for cont linesearch -0.432E-07 trial: gam= 0.76090 g(F)= 0.810E-02 g(S)= 0.000E+00 ort =-0.438E-04 (trialstep = 0.420E+00) search vector abs. value= 0.135E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242937500550E+04 0.67821E-03 -0.18285E+00 1704 0.163E+00 0.305E-01 DAV: 2 -0.242937840676E+04 -0.34013E-02 -0.39569E-02 1959 0.218E-01 0.169E-01 DAV: 3 -0.242937817377E+04 0.23299E-03 -0.12431E-03 2094 0.408E-02 0.118E-01 DAV: 4 -0.242937818125E+04 -0.74855E-05 -0.18907E-03 2400 0.383E-02 0.123E-01 DAV: 5 -0.242937803948E+04 0.14178E-03 -0.15841E-03 2283 0.341E-02 0.466E-02 DAV: 6 -0.242937802633E+04 0.13145E-04 -0.31570E-04 2031 0.168E-02 0.231E-02 DAV: 7 -0.242937802149E+04 0.48434E-05 -0.45143E-05 1734 0.898E-03 421 F= -.24293780E+04 E0= -.24294630E+04 d E =-.233766E-02 trial-energy change: -0.002338 1 .order -0.002338 -0.003389 -0.001286 step: 0.6775(harm= 0.6775) dis= 0.00731 next Energy= -2429.378415 (dE=-0.273E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242937724451E+04 0.78182E-03 -0.68476E-01 1704 0.996E-01 0.189E-01 DAV: 2 -0.242937853428E+04 -0.12898E-02 -0.14960E-02 1959 0.134E-01 0.103E-01 DAV: 3 -0.242937844547E+04 0.88814E-04 -0.46829E-04 2085 0.252E-02 0.711E-02 DAV: 4 -0.242937844896E+04 -0.34879E-05 -0.75286E-04 2400 0.239E-02 0.749E-02 DAV: 5 -0.242937839183E+04 0.57125E-04 -0.56152E-04 2247 0.209E-02 0.278E-02 DAV: 6 -0.242937838712E+04 0.47160E-05 -0.11854E-04 1959 0.104E-02 0.144E-02 DAV: 7 -0.242937838432E+04 0.27976E-05 -0.16839E-05 1248 0.599E-03 422 F= -.24293784E+04 E0= -.24294629E+04 d E =-.270049E-02 curvature: -5.66 expect dE=-0.529E-01 dE for cont linesearch -0.752E-06 trial: gam= 1.14051 g(F)= 0.934E-02 g(S)= 0.000E+00 ort =-0.134E-03 (trialstep = 0.345E+00) search vector abs. value= 0.184E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242937776858E+04 0.61854E-03 -0.17263E+00 1704 0.158E+00 0.296E-01 DAV: 2 -0.242938098169E+04 -0.32131E-02 -0.37253E-02 1932 0.211E-01 0.162E-01 DAV: 3 -0.242938075231E+04 0.22938E-03 -0.94607E-04 2085 0.388E-02 0.110E-01 DAV: 4 -0.242938076595E+04 -0.13639E-04 -0.14692E-03 2328 0.380E-02 0.113E-01 DAV: 5 -0.242938063553E+04 0.13042E-03 -0.14040E-03 2247 0.327E-02 0.467E-02 DAV: 6 -0.242938062111E+04 0.14418E-04 -0.29255E-04 2004 0.161E-02 0.219E-02 DAV: 7 -0.242938061688E+04 0.42267E-05 -0.39706E-05 1635 0.857E-03 423 F= -.24293806E+04 E0= -.24294648E+04 d E =-.223256E-02 trial-energy change: -0.002233 1 .order -0.002239 -0.003170 -0.001308 step: 0.5873(harm= 0.5873) dis= 0.00760 next Energy= -2429.381083 (dE=-0.270E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242937965606E+04 0.96505E-03 -0.85280E-01 1704 0.111E+00 0.210E-01 DAV: 2 -0.242938125671E+04 -0.16007E-02 -0.18511E-02 1941 0.149E-01 0.114E-01 DAV: 3 -0.242938114586E+04 0.11085E-03 -0.48064E-04 2094 0.279E-02 0.777E-02 DAV: 4 -0.242938114777E+04 -0.19062E-05 -0.70501E-04 2310 0.270E-02 0.776E-02 DAV: 5 -0.242938108513E+04 0.62642E-04 -0.65686E-04 2220 0.235E-02 0.335E-02 DAV: 6 -0.242938107677E+04 0.83554E-05 -0.15311E-04 1986 0.117E-02 0.157E-02 DAV: 7 -0.242938107407E+04 0.26997E-05 -0.19894E-05 1293 0.625E-03 424 F= -.24293811E+04 E0= -.24294650E+04 d E =-.268975E-02 curvature: -5.89 expect dE=-0.548E-01 dE for cont linesearch -0.238E-06 trial: gam= 0.93898 g(F)= 0.929E-02 g(S)= 0.000E+00 ort = 0.864E-04 (trialstep = 0.393E+00) search vector abs. value= 0.172E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242938019181E+04 0.88496E-03 -0.20481E+00 1704 0.172E+00 0.325E-01 DAV: 2 -0.242938398018E+04 -0.37884E-02 -0.44112E-02 1950 0.230E-01 0.176E-01 DAV: 3 -0.242938368693E+04 0.29325E-03 -0.10371E-03 2085 0.411E-02 0.113E-01 DAV: 4 -0.242938369514E+04 -0.82077E-05 -0.22075E-03 2319 0.441E-02 0.113E-01 DAV: 5 -0.242938354916E+04 0.14598E-03 -0.14354E-03 2328 0.325E-02 0.379E-02 DAV: 6 -0.242938354941E+04 -0.24805E-06 -0.16466E-04 2004 0.142E-02 0.249E-02 DAV: 7 -0.242938354202E+04 0.73876E-05 -0.37231E-05 1617 0.820E-03 425 F= -.24293835E+04 E0= -.24294682E+04 d E =-.246795E-02 trial-energy change: -0.002468 1 .order -0.002468 -0.003688 -0.001249 step: 0.5948(harm= 0.5948) dis= 0.00756 next Energy= -2429.383862 (dE=-0.279E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242938294371E+04 0.60571E-03 -0.53713E-01 1704 0.882E-01 0.169E-01 DAV: 2 -0.242938394126E+04 -0.99755E-03 -0.11649E-02 1959 0.118E-01 0.898E-02 DAV: 3 -0.242938386077E+04 0.80485E-04 -0.26110E-04 2085 0.222E-02 0.574E-02 DAV: 4 -0.242938385014E+04 0.10633E-04 -0.46580E-04 2202 0.236E-02 0.498E-02 DAV: 5 -0.242938381717E+04 0.32969E-04 -0.32955E-04 2220 0.172E-02 0.202E-02 DAV: 6 -0.242938381567E+04 0.15015E-05 -0.49925E-05 1554 0.772E-03 426 F= -.24293838E+04 E0= -.24294690E+04 d E =-.274160E-02 curvature: -5.46 expect dE=-0.508E-01 dE for cont linesearch -0.202E-05 trial: gam= 1.03394 g(F)= 0.930E-02 g(S)= 0.000E+00 ort =-0.252E-03 (trialstep = 0.387E+00) search vector abs. value= 0.193E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242938260465E+04 0.12125E-02 -0.22008E+00 1704 0.178E+00 0.333E-01 DAV: 2 -0.242938672594E+04 -0.41213E-02 -0.47386E-02 1923 0.238E-01 0.181E-01 DAV: 3 -0.242938643530E+04 0.29064E-03 -0.83005E-04 2085 0.386E-02 0.114E-01 DAV: 4 -0.242938638630E+04 0.48998E-04 -0.11412E-03 2049 0.436E-02 0.667E-02 DAV: 5 -0.242938633182E+04 0.54482E-04 -0.67511E-04 2067 0.258E-02 0.308E-02 DAV: 6 -0.242938632665E+04 0.51745E-05 -0.96620E-05 1905 0.105E-02 427 F= -.24293863E+04 E0= -.24294714E+04 d E =-.251098E-02 trial-energy change: -0.002511 1 .order -0.002481 -0.003500 -0.001462 step: 0.6651(harm= 0.6651) dis= 0.00913 next Energy= -2429.386822 (dE=-0.301E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242938489970E+04 0.14321E-02 -0.11338E+00 1704 0.128E+00 0.244E-01 DAV: 2 -0.242938705574E+04 -0.21560E-02 -0.24678E-02 1923 0.172E-01 0.131E-01 DAV: 3 -0.242938692409E+04 0.13165E-03 -0.55529E-04 2085 0.298E-02 0.872E-02 DAV: 4 -0.242938697316E+04 -0.49069E-04 -0.12230E-03 2418 0.320E-02 0.106E-01 DAV: 5 -0.242938685068E+04 0.12248E-03 -0.10005E-03 2319 0.262E-02 0.255E-02 DAV: 6 -0.242938685870E+04 -0.80188E-05 -0.10420E-04 1986 0.110E-02 0.181E-02 DAV: 7 -0.242938685572E+04 0.29752E-05 -0.19464E-05 1158 0.590E-03 428 F= -.24293869E+04 E0= -.24294718E+04 d E =-.304005E-02 curvature: -7.09 expect dE=-0.762E-01 dE for cont linesearch -0.611E-08 trial: gam= 1.09644 g(F)= 0.108E-01 g(S)= 0.000E+00 ort = 0.129E-04 (trialstep = 0.352E+00) search vector abs. value= 0.242E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242938560031E+04 0.12584E-02 -0.23464E+00 1704 0.184E+00 0.347E-01 DAV: 2 -0.242939000270E+04 -0.44024E-02 -0.50932E-02 1941 0.247E-01 0.188E-01 DAV: 3 -0.242938968109E+04 0.32161E-03 -0.11030E-03 2076 0.437E-02 0.120E-01 DAV: 4 -0.242938964526E+04 0.35830E-04 -0.15829E-03 2112 0.449E-02 0.920E-02 DAV: 5 -0.242938953041E+04 0.11486E-03 -0.11555E-03 2121 0.337E-02 0.338E-02 DAV: 6 -0.242938953102E+04 -0.61479E-06 -0.19730E-04 2013 0.142E-02 0.269E-02 DAV: 7 -0.242938952344E+04 0.75854E-05 -0.37429E-05 1446 0.764E-03 429 F= -.24293895E+04 E0= -.24294738E+04 d E =-.266771E-02 trial-energy change: -0.002668 1 .order -0.002657 -0.003790 -0.001525 step: 0.5888(harm= 0.5888) dis= 0.00918 next Energy= -2429.390026 (dE=-0.317E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242938822114E+04 0.13099E-02 -0.10634E+00 1704 0.124E+00 0.236E-01 DAV: 2 -0.242939022789E+04 -0.20067E-02 -0.23218E-02 1941 0.167E-01 0.126E-01 DAV: 3 -0.242939008038E+04 0.14751E-03 -0.48873E-04 2076 0.301E-02 0.811E-02 DAV: 4 -0.242939007355E+04 0.68270E-05 -0.69603E-04 2112 0.306E-02 0.688E-02 DAV: 5 -0.242939000586E+04 0.67691E-04 -0.51480E-04 2175 0.243E-02 0.292E-02 DAV: 6 -0.242939000235E+04 0.35125E-05 -0.12256E-04 2013 0.110E-02 0.195E-02 DAV: 7 -0.242938999710E+04 0.52540E-05 -0.20461E-05 1158 0.601E-03 430 F= -.24293900E+04 E0= -.24294737E+04 d E =-.314137E-02 curvature: -6.63 expect dE=-0.714E-01 dE for cont linesearch -0.137E-05 trial: gam= 1.02666 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.224E-03 (trialstep = 0.364E+00) search vector abs. value= 0.266E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242938827197E+04 0.17304E-02 -0.26908E+00 1704 0.197E+00 0.368E-01 DAV: 2 -0.242939329748E+04 -0.50255E-02 -0.57989E-02 1914 0.263E-01 0.203E-01 DAV: 3 -0.242939295439E+04 0.34308E-03 -0.14804E-03 2085 0.467E-02 0.134E-01 DAV: 4 -0.242939294567E+04 0.87222E-05 -0.18365E-03 2193 0.457E-02 0.122E-01 DAV: 5 -0.242939278497E+04 0.16071E-03 -0.16038E-03 2202 0.397E-02 0.553E-02 DAV: 6 -0.242939276925E+04 0.15712E-04 -0.42027E-04 2058 0.184E-02 0.289E-02 DAV: 7 -0.242939276176E+04 0.74889E-05 -0.52220E-05 1644 0.913E-03 431 F= -.24293928E+04 E0= -.24294769E+04 d E =-.276467E-02 trial-energy change: -0.002765 1 .order -0.002742 -0.003840 -0.001645 step: 0.6372(harm= 0.6372) dis= 0.01057 next Energy= -2429.393357 (dE=-0.336E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242939080514E+04 0.19641E-02 -0.15135E+00 1704 0.148E+00 0.279E-01 DAV: 2 -0.242939365633E+04 -0.28512E-02 -0.32839E-02 1923 0.198E-01 0.152E-01 DAV: 3 -0.242939346696E+04 0.18937E-03 -0.84457E-04 2085 0.356E-02 0.101E-01 DAV: 4 -0.242939346294E+04 0.40218E-05 -0.10786E-03 2184 0.348E-02 0.919E-02 DAV: 5 -0.242939336837E+04 0.94567E-04 -0.91937E-04 2184 0.304E-02 0.420E-02 DAV: 6 -0.242939335864E+04 0.97311E-05 -0.24567E-04 2031 0.142E-02 0.223E-02 DAV: 7 -0.242939335367E+04 0.49725E-05 -0.29085E-05 1302 0.707E-03 432 F= -.24293934E+04 E0= -.24294780E+04 d E =-.335657E-02 curvature: -8.03 expect dE=-0.911E-01 dE for cont linesearch -0.372E-06 trial: gam= 1.00720 g(F)= 0.113E-01 g(S)= 0.000E+00 ort =-0.111E-03 (trialstep = 0.396E+00) search vector abs. value= 0.281E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242939086967E+04 0.24890E-02 -0.32705E+00 1704 0.217E+00 0.398E-01 DAV: 2 -0.242939690017E+04 -0.60305E-02 -0.70051E-02 1932 0.289E-01 0.225E-01 DAV: 3 -0.242939647358E+04 0.42659E-03 -0.17766E-03 2085 0.513E-02 0.146E-01 DAV: 4 -0.242939644982E+04 0.23763E-04 -0.21137E-03 2094 0.511E-02 0.122E-01 DAV: 5 -0.242939626650E+04 0.18331E-03 -0.17230E-03 2094 0.409E-02 0.529E-02 DAV: 6 -0.242939625534E+04 0.11164E-04 -0.41901E-04 1977 0.181E-02 0.335E-02 DAV: 7 -0.242939624296E+04 0.12384E-04 -0.60424E-05 1752 0.988E-03 0.195E-02 DAV: 8 -0.242939623828E+04 0.46814E-05 -0.26998E-05 1536 0.747E-03 433 F= -.24293962E+04 E0= -.24294814E+04 d E =-.288460E-02 trial-energy change: -0.002885 1 .order -0.002910 -0.004454 -0.001366 step: 0.5717(harm= 0.5717) dis= 0.01001 next Energy= -2429.396565 (dE=-0.321E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242939547188E+04 0.77108E-03 -0.63967E-01 1704 0.960E-01 0.177E-01 DAV: 2 -0.242939665375E+04 -0.11819E-02 -0.13725E-02 1932 0.128E-01 0.995E-02 DAV: 3 -0.242939656890E+04 0.84850E-04 -0.32743E-04 2085 0.229E-02 0.645E-02 DAV: 4 -0.242939656344E+04 0.54550E-05 -0.37605E-04 2103 0.229E-02 0.535E-02 DAV: 5 -0.242939652804E+04 0.35404E-04 -0.31363E-04 2148 0.182E-02 0.259E-02 DAV: 6 -0.242939652393E+04 0.41050E-05 -0.93401E-05 1716 0.844E-03 434 F= -.24293965E+04 E0= -.24294820E+04 d E =-.317026E-02 curvature: -7.15 expect dE=-0.787E-01 dE for cont linesearch -0.261E-06 trial: gam= 0.96175 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.101E-03 (trialstep = 0.431E+00) search vector abs. value= 0.271E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242939327054E+04 0.32575E-02 -0.37467E+00 1704 0.232E+00 0.434E-01 DAV: 2 -0.242940022441E+04 -0.69539E-02 -0.80671E-02 1932 0.311E-01 0.240E-01 DAV: 3 -0.242939973047E+04 0.49394E-03 -0.17836E-03 2094 0.528E-02 0.156E-01 DAV: 4 -0.242939989862E+04 -0.16814E-03 -0.45101E-03 2355 0.606E-02 0.202E-01 DAV: 5 -0.242939946826E+04 0.43036E-03 -0.36836E-03 2364 0.460E-02 0.460E-02 DAV: 6 -0.242939950128E+04 -0.33015E-04 -0.26349E-04 1977 0.185E-02 0.329E-02 DAV: 7 -0.242939949267E+04 0.86058E-05 -0.80421E-05 1932 0.107E-02 435 F= -.24293995E+04 E0= -.24294843E+04 d E =-.296874E-02 trial-energy change: -0.002969 1 .order -0.002929 -0.004713 -0.001145 step: 0.5699(harm= 0.5699) dis= 0.01012 next Energy= -2429.399636 (dE=-0.311E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242939900033E+04 0.50095E-03 -0.38628E-01 1704 0.746E-01 0.142E-01 DAV: 2 -0.242939973414E+04 -0.73381E-03 -0.84625E-03 1950 0.101E-01 0.767E-02 DAV: 3 -0.242939968202E+04 0.52119E-04 -0.16591E-04 2076 0.175E-02 0.487E-02 DAV: 4 -0.242939968255E+04 -0.52396E-06 -0.36043E-04 2220 0.204E-02 0.468E-02 DAV: 5 -0.242939965653E+04 0.26019E-04 -0.26277E-04 2193 0.134E-02 0.170E-02 DAV: 6 -0.242939965559E+04 0.94411E-06 -0.28435E-05 1293 0.592E-03 436 F= -.24293997E+04 E0= -.24294841E+04 d E =-.313165E-02 curvature: -7.06 expect dE=-0.692E-01 dE for cont linesearch -0.629E-06 trial: gam= 0.87811 g(F)= 0.980E-02 g(S)= 0.000E+00 ort =-0.155E-03 (trialstep = 0.459E+00) search vector abs. value= 0.218E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242939663216E+04 0.30244E-02 -0.34517E+00 1704 0.223E+00 0.427E-01 DAV: 2 -0.242940304322E+04 -0.64111E-02 -0.74577E-02 1905 0.299E-01 0.229E-01 DAV: 3 -0.242940257053E+04 0.47269E-03 -0.16415E-03 2076 0.522E-02 0.146E-01 DAV: 4 -0.242940252602E+04 0.44511E-04 -0.22850E-03 2139 0.536E-02 0.103E-01 DAV: 5 -0.242940236431E+04 0.16171E-03 -0.11711E-03 2085 0.364E-02 0.375E-02 DAV: 6 -0.242940236436E+04 -0.44733E-07 -0.23611E-04 2049 0.158E-02 0.319E-02 DAV: 7 -0.242940235511E+04 0.92469E-05 -0.70258E-05 1671 0.920E-03 437 F= -.24294024E+04 E0= -.24294866E+04 d E =-.269952E-02 trial-energy change: -0.002700 1 .order -0.002696 -0.004438 -0.000953 step: 0.5848(harm= 0.5848) dis= 0.00963 next Energy= -2429.402482 (dE=-0.283E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242940203214E+04 0.33221E-03 -0.25878E-01 1704 0.612E-01 0.120E-01 DAV: 2 -0.242940252878E+04 -0.49663E-03 -0.57152E-03 1932 0.827E-02 0.629E-02 DAV: 3 -0.242940249652E+04 0.32261E-04 -0.16201E-04 2076 0.153E-02 0.418E-02 DAV: 4 -0.242940250051E+04 -0.39912E-05 -0.31325E-04 2247 0.154E-02 0.440E-02 DAV: 5 -0.242940247902E+04 0.21485E-04 -0.19473E-04 2112 0.126E-02 0.146E-02 DAV: 6 -0.242940247870E+04 0.32145E-06 -0.28248E-05 1311 0.572E-03 438 F= -.24294025E+04 E0= -.24294867E+04 d E =-.282312E-02 curvature: -6.60 expect dE=-0.669E-01 dE for cont linesearch -0.104E-06 trial: gam= 1.00612 g(F)= 0.101E-01 g(S)= 0.000E+00 ort =-0.585E-04 (trialstep = 0.458E+00) search vector abs. value= 0.231E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242939951514E+04 0.29639E-02 -0.35276E+00 1704 0.225E+00 0.424E-01 DAV: 2 -0.242940603617E+04 -0.65210E-02 -0.75891E-02 1923 0.300E-01 0.234E-01 DAV: 3 -0.242940555841E+04 0.47776E-03 -0.17452E-03 2085 0.537E-02 0.151E-01 DAV: 4 -0.242940551022E+04 0.48190E-04 -0.25326E-03 2103 0.546E-02 0.106E-01 DAV: 5 -0.242940533533E+04 0.17488E-03 -0.12496E-03 2067 0.382E-02 0.330E-02 DAV: 6 -0.242940533420E+04 0.11272E-05 -0.16911E-04 2013 0.165E-02 0.269E-02 DAV: 7 -0.242940532815E+04 0.60497E-05 -0.55972E-05 1878 0.946E-03 439 F= -.24294053E+04 E0= -.24294901E+04 d E =-.284945E-02 trial-energy change: -0.002849 1 .order -0.002850 -0.004612 -0.001089 step: 0.5992(harm= 0.5992) dis= 0.01033 next Energy= -2429.405497 (dE=-0.302E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242940490397E+04 0.43024E-03 -0.33756E-01 1704 0.697E-01 0.134E-01 DAV: 2 -0.242940553966E+04 -0.63569E-03 -0.73563E-03 1941 0.937E-02 0.730E-02 DAV: 3 -0.242940549914E+04 0.40514E-04 -0.20886E-04 2103 0.187E-02 0.509E-02 DAV: 4 -0.242940549718E+04 0.19695E-05 -0.29632E-04 2247 0.169E-02 0.490E-02 DAV: 5 -0.242940547236E+04 0.24810E-04 -0.26443E-04 2166 0.158E-02 0.226E-02 DAV: 6 -0.242940546741E+04 0.49521E-05 -0.69004E-05 1491 0.795E-03 440 F= -.24294055E+04 E0= -.24294905E+04 d E =-.298871E-02 curvature: -6.86 expect dE=-0.700E-01 dE for cont linesearch -0.152E-05 trial: gam= 0.99903 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.226E-03 (trialstep = 0.467E+00) search vector abs. value= 0.240E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242940196827E+04 0.35041E-02 -0.38483E+00 1704 0.235E+00 0.448E-01 DAV: 2 -0.242940906982E+04 -0.71015E-02 -0.82614E-02 1941 0.314E-01 0.246E-01 DAV: 3 -0.242940858948E+04 0.48034E-03 -0.23040E-03 2103 0.590E-02 0.171E-01 DAV: 4 -0.242940865954E+04 -0.70067E-04 -0.40439E-03 2346 0.578E-02 0.188E-01 DAV: 5 -0.242940829393E+04 0.36561E-03 -0.34689E-03 2265 0.511E-02 0.570E-02 DAV: 6 -0.242940829719E+04 -0.32588E-05 -0.52636E-04 2004 0.230E-02 0.352E-02 DAV: 7 -0.242940828577E+04 0.11419E-04 -0.83632E-05 1932 0.120E-02 0.210E-02 DAV: 8 -0.242940828113E+04 0.46431E-05 -0.26443E-05 1428 0.707E-03 441 F= -.24294083E+04 E0= -.24294928E+04 d E =-.281372E-02 trial-energy change: -0.002814 1 .order -0.002815 -0.004661 -0.000969 step: 0.5898(harm= 0.5898) dis= 0.01033 next Energy= -2429.408410 (dE=-0.294E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242940794921E+04 0.33656E-03 -0.26557E-01 1704 0.618E-01 0.119E-01 DAV: 2 -0.242940844642E+04 -0.49721E-03 -0.57623E-03 1959 0.831E-02 0.647E-02 DAV: 3 -0.242940841182E+04 0.34600E-04 -0.15623E-04 2085 0.159E-02 0.443E-02 DAV: 4 -0.242940841402E+04 -0.21948E-05 -0.25243E-04 2247 0.154E-02 0.463E-02 DAV: 5 -0.242940839060E+04 0.23417E-04 -0.21182E-04 2094 0.134E-02 0.168E-02 DAV: 6 -0.242940838922E+04 0.13837E-05 -0.44872E-05 1365 0.652E-03 442 F= -.24294084E+04 E0= -.24294927E+04 d E =-.292181E-02 curvature: -7.10 expect dE=-0.751E-01 dE for cont linesearch -0.993E-06 trial: gam= 1.02515 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.183E-03 (trialstep = 0.450E+00) search vector abs. value= 0.263E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242940493734E+04 0.34533E-02 -0.39496E+00 1704 0.239E+00 0.449E-01 DAV: 2 -0.242941218488E+04 -0.72475E-02 -0.84184E-02 1932 0.317E-01 0.245E-01 DAV: 3 -0.242941166083E+04 0.52405E-03 -0.17362E-03 2076 0.545E-02 0.160E-01 DAV: 4 -0.242941180184E+04 -0.14101E-03 -0.38913E-03 2274 0.628E-02 0.183E-01 DAV: 5 -0.242941141562E+04 0.38622E-03 -0.34412E-03 2283 0.488E-02 0.595E-02 DAV: 6 -0.242941141798E+04 -0.23651E-05 -0.48796E-04 2004 0.204E-02 0.357E-02 DAV: 7 -0.242941140680E+04 0.11186E-04 -0.83268E-05 1923 0.113E-02 0.214E-02 DAV: 8 -0.242941140124E+04 0.55597E-05 -0.25512E-05 1356 0.695E-03 443 F= -.24294114E+04 E0= -.24294952E+04 d E =-.301202E-02 trial-energy change: -0.003012 1 .order -0.003007 -0.004675 -0.001338 step: 0.6298(harm= 0.6298) dis= 0.01143 next Energy= -2429.411664 (dE=-0.327E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242941060463E+04 0.80217E-03 -0.63477E-01 1704 0.956E-01 0.181E-01 DAV: 2 -0.242941178008E+04 -0.11754E-02 -0.13612E-02 1932 0.127E-01 0.981E-02 DAV: 3 -0.242941169345E+04 0.86629E-04 -0.26909E-04 2076 0.223E-02 0.636E-02 DAV: 4 -0.242941171021E+04 -0.16766E-04 -0.53921E-04 2229 0.256E-02 0.704E-02 DAV: 5 -0.242941164987E+04 0.60340E-04 -0.48233E-04 2265 0.193E-02 0.226E-02 DAV: 6 -0.242941164995E+04 -0.79715E-07 -0.71864E-05 1725 0.816E-03 444 F= -.24294116E+04 E0= -.24294952E+04 d E =-.326073E-02 curvature: -7.95 expect dE=-0.957E-01 dE for cont linesearch -0.427E-06 trial: gam= 1.11352 g(F)= 0.120E-01 g(S)= 0.000E+00 ort =-0.119E-03 (trialstep = 0.378E+00) search vector abs. value= 0.337E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242940873266E+04 0.29172E-02 -0.35549E+00 1704 0.226E+00 0.426E-01 DAV: 2 -0.242941533579E+04 -0.66031E-02 -0.76482E-02 1914 0.301E-01 0.235E-01 DAV: 3 -0.242941491341E+04 0.42238E-03 -0.20007E-03 2103 0.534E-02 0.163E-01 DAV: 4 -0.242941500845E+04 -0.95041E-04 -0.41713E-03 2400 0.555E-02 0.177E-01 DAV: 5 -0.242941463345E+04 0.37500E-03 -0.22191E-03 2238 0.471E-02 0.364E-02 DAV: 6 -0.242941466133E+04 -0.27882E-04 -0.32258E-04 1995 0.201E-02 0.305E-02 DAV: 7 -0.242941465299E+04 0.83461E-05 -0.59178E-05 1851 0.977E-03 445 F= -.24294147E+04 E0= -.24294988E+04 d E =-.300303E-02 trial-energy change: -0.003003 1 .order -0.002989 -0.004498 -0.001479 step: 0.5632(harm= 0.5632) dis= 0.01162 next Energy= -2429.415001 (dE=-0.335E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242941356274E+04 0.10986E-02 -0.85386E-01 1704 0.111E+00 0.212E-01 DAV: 2 -0.242941516997E+04 -0.16072E-02 -0.18534E-02 1914 0.148E-01 0.115E-01 DAV: 3 -0.242941506831E+04 0.10166E-03 -0.44767E-04 2085 0.264E-02 0.776E-02 DAV: 4 -0.242941509510E+04 -0.26793E-04 -0.92007E-04 2409 0.279E-02 0.875E-02 DAV: 5 -0.242941500270E+04 0.92404E-04 -0.60123E-04 2274 0.234E-02 0.211E-02 DAV: 6 -0.242941500718E+04 -0.44813E-05 -0.93562E-05 1950 0.103E-02 446 F= -.24294150E+04 E0= -.24294996E+04 d E =-.335722E-02 curvature: -7.99 expect dE=-0.847E-01 dE for cont linesearch -0.254E-07 trial: gam= 0.85967 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.328E-04 (trialstep = 0.415E+00) search vector abs. value= 0.260E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242941234654E+04 0.26562E-02 -0.32907E+00 1704 0.218E+00 0.412E-01 DAV: 2 -0.242941851270E+04 -0.61662E-02 -0.71858E-02 1932 0.293E-01 0.234E-01 DAV: 3 -0.242941816361E+04 0.34909E-03 -0.32746E-03 2103 0.610E-02 0.173E-01 DAV: 4 -0.242941800143E+04 0.16218E-03 -0.29009E-03 2265 0.510E-02 0.140E-01 DAV: 5 -0.242941788640E+04 0.11503E-03 -0.24034E-03 2184 0.468E-02 0.828E-02 DAV: 6 -0.242941781830E+04 0.68100E-04 -0.92442E-04 2103 0.252E-02 0.307E-02 DAV: 7 -0.242941781396E+04 0.43470E-05 -0.96609E-05 1950 0.125E-02 447 F= -.24294178E+04 E0= -.24295026E+04 d E =-.280678E-02 trial-energy change: -0.002807 1 .order -0.002801 -0.004392 -0.001210 step: 0.5730(harm= 0.5730) dis= 0.01049 next Energy= -2429.418039 (dE=-0.303E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242941720617E+04 0.61213E-03 -0.47696E-01 1704 0.829E-01 0.160E-01 DAV: 2 -0.242941812358E+04 -0.91741E-03 -0.10584E-02 1932 0.112E-01 0.891E-02 DAV: 3 -0.242941807399E+04 0.49591E-04 -0.46212E-04 2094 0.235E-02 0.650E-02 DAV: 4 -0.242941805199E+04 0.21996E-04 -0.42536E-04 2211 0.198E-02 0.525E-02 DAV: 5 -0.242941803590E+04 0.16099E-04 -0.35254E-04 2157 0.182E-02 0.332E-02 DAV: 6 -0.242941802419E+04 0.11704E-04 -0.13433E-04 1689 0.970E-03 0.119E-02 DAV: 7 -0.242941802324E+04 0.95517E-06 -0.14453E-05 1167 0.536E-03 448 F= -.24294180E+04 E0= -.24295029E+04 d E =-.301606E-02 curvature: -7.04 expect dE=-0.729E-01 dE for cont linesearch -0.102E-06 trial: gam= 0.99374 g(F)= 0.104E-01 g(S)= 0.000E+00 ort =-0.613E-04 (trialstep = 0.435E+00) search vector abs. value= 0.267E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242941462333E+04 0.34009E-02 -0.37940E+00 1704 0.234E+00 0.435E-01 DAV: 2 -0.242942166801E+04 -0.70447E-02 -0.81913E-02 1932 0.311E-01 0.243E-01 DAV: 3 -0.242942117514E+04 0.49288E-03 -0.23794E-03 2085 0.579E-02 0.160E-01 DAV: 4 -0.242942109947E+04 0.75670E-04 -0.25004E-03 2094 0.530E-02 0.126E-01 DAV: 5 -0.242942092449E+04 0.17497E-03 -0.19485E-03 2112 0.462E-02 0.597E-02 DAV: 6 -0.242942090587E+04 0.18623E-04 -0.51082E-04 2058 0.215E-02 0.362E-02 DAV: 7 -0.242942089239E+04 0.13477E-04 -0.73738E-05 1824 0.107E-02 0.222E-02 DAV: 8 -0.242942088713E+04 0.52605E-05 -0.40290E-05 1743 0.793E-03 449 F= -.24294209E+04 E0= -.24295050E+04 d E =-.286390E-02 trial-energy change: -0.002864 1 .order -0.002895 -0.004479 -0.001311 step: 0.6149(harm= 0.6149) dis= 0.01141 next Energy= -2429.421189 (dE=-0.317E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242942002656E+04 0.86583E-03 -0.64920E-01 1704 0.967E-01 0.181E-01 DAV: 2 -0.242942124024E+04 -0.12137E-02 -0.14099E-02 1932 0.129E-01 0.100E-01 DAV: 3 -0.242942115426E+04 0.85983E-04 -0.38255E-04 2085 0.245E-02 0.661E-02 DAV: 4 -0.242942114212E+04 0.12136E-04 -0.43468E-04 2121 0.227E-02 0.528E-02 DAV: 5 -0.242942110953E+04 0.32590E-04 -0.32094E-04 2202 0.200E-02 0.284E-02 DAV: 6 -0.242942110361E+04 0.59253E-05 -0.10506E-04 1887 0.967E-03 0.149E-02 DAV: 7 -0.242942110095E+04 0.26570E-05 -0.12892E-05 1113 0.493E-03 450 F= -.24294211E+04 E0= -.24295048E+04 d E =-.307772E-02 curvature: -7.97 expect dE=-0.910E-01 dE for cont linesearch -0.404E-05 trial: gam= 1.10440 g(F)= 0.114E-01 g(S)= 0.000E+00 ort =-0.368E-03 (trialstep = 0.374E+00) search vector abs. value= 0.336E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242941784281E+04 0.32608E-02 -0.35956E+00 1704 0.228E+00 0.426E-01 DAV: 2 -0.242942453880E+04 -0.66960E-02 -0.77522E-02 1905 0.303E-01 0.231E-01 DAV: 3 -0.242942406179E+04 0.47701E-03 -0.15829E-03 2076 0.513E-02 0.148E-01 DAV: 4 -0.242942403977E+04 0.22027E-04 -0.23235E-03 2121 0.549E-02 0.119E-01 DAV: 5 -0.242942387505E+04 0.16472E-03 -0.17556E-03 2202 0.401E-02 0.539E-02 DAV: 6 -0.242942386170E+04 0.13348E-04 -0.32723E-04 2094 0.177E-02 0.329E-02 DAV: 7 -0.242942385214E+04 0.95650E-05 -0.62147E-05 1689 0.969E-03 451 F= -.24294239E+04 E0= -.24295076E+04 d E =-.275118E-02 trial-energy change: -0.002751 1 .order -0.002734 -0.004119 -0.001349 step: 0.5559(harm= 0.5559) dis= 0.01156 next Energy= -2429.424163 (dE=-0.306E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242942271622E+04 0.11455E-02 -0.85244E-01 1704 0.111E+00 0.212E-01 DAV: 2 -0.242942433556E+04 -0.16193E-02 -0.18628E-02 1905 0.149E-01 0.112E-01 DAV: 3 -0.242942422767E+04 0.10790E-03 -0.36271E-04 2076 0.255E-02 0.712E-02 DAV: 4 -0.242942421639E+04 0.11275E-04 -0.48922E-04 2076 0.269E-02 0.486E-02 DAV: 5 -0.242942418300E+04 0.33396E-04 -0.31566E-04 2085 0.185E-02 0.194E-02 DAV: 6 -0.242942418202E+04 0.97672E-06 -0.46283E-05 1698 0.772E-03 452 F= -.24294242E+04 E0= -.24295080E+04 d E =-.308107E-02 curvature: -8.48 expect dE=-0.916E-01 dE for cont linesearch -0.116E-06 trial: gam= 0.85518 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.679E-04 (trialstep = 0.410E+00) search vector abs. value= 0.257E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242942138368E+04 0.27993E-02 -0.32844E+00 1704 0.218E+00 0.409E-01 DAV: 2 -0.242942755803E+04 -0.61743E-02 -0.71459E-02 1932 0.292E-01 0.222E-01 DAV: 3 -0.242942712373E+04 0.43430E-03 -0.12474E-03 2076 0.482E-02 0.139E-01 DAV: 4 -0.242942708625E+04 0.37485E-04 -0.19215E-03 2112 0.567E-02 0.107E-01 DAV: 5 -0.242942695849E+04 0.12776E-03 -0.12853E-03 2220 0.335E-02 0.453E-02 DAV: 6 -0.242942694927E+04 0.92167E-05 -0.16692E-04 1968 0.143E-02 0.289E-02 DAV: 7 -0.242942694233E+04 0.69359E-05 -0.67997E-05 1851 0.102E-02 453 F= -.24294269E+04 E0= -.24295113E+04 d E =-.276031E-02 trial-energy change: -0.002760 1 .order -0.002769 -0.004407 -0.001131 step: 0.5521(harm= 0.5521) dis= 0.01009 next Energy= -2429.427147 (dE=-0.296E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242942644295E+04 0.50632E-03 -0.39237E-01 1704 0.753E-01 0.143E-01 DAV: 2 -0.242942719518E+04 -0.75223E-03 -0.86522E-03 1941 0.102E-01 0.765E-02 DAV: 3 -0.242942714278E+04 0.52403E-04 -0.15445E-04 2076 0.175E-02 0.482E-02 DAV: 4 -0.242942713773E+04 0.50462E-05 -0.29271E-04 2157 0.200E-02 0.412E-02 DAV: 5 -0.242942711932E+04 0.18409E-04 -0.21479E-04 2121 0.124E-02 0.166E-02 DAV: 6 -0.242942711815E+04 0.11719E-05 -0.22432E-05 1239 0.541E-03 454 F= -.24294271E+04 E0= -.24295117E+04 d E =-.293613E-02 curvature: -6.59 expect dE=-0.642E-01 dE for cont linesearch -0.727E-06 trial: gam= 0.95103 g(F)= 0.974E-02 g(S)= 0.000E+00 ort =-0.168E-03 (trialstep = 0.439E+00) search vector abs. value= 0.241E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242942383997E+04 0.32794E-02 -0.35195E+00 1704 0.225E+00 0.421E-01 DAV: 2 -0.242943048594E+04 -0.66460E-02 -0.76510E-02 1950 0.301E-01 0.232E-01 DAV: 3 -0.242943007805E+04 0.40789E-03 -0.20118E-03 2103 0.549E-02 0.163E-01 DAV: 4 -0.242943014277E+04 -0.64719E-04 -0.36003E-03 2346 0.540E-02 0.180E-01 DAV: 5 -0.242942982324E+04 0.31953E-03 -0.32237E-03 2274 0.484E-02 0.556E-02 DAV: 6 -0.242942982463E+04 -0.13869E-05 -0.48501E-04 1986 0.215E-02 0.339E-02 DAV: 7 -0.242942981432E+04 0.10311E-04 -0.72075E-05 1887 0.110E-02 0.204E-02 DAV: 8 -0.242942981019E+04 0.41336E-05 -0.24852E-05 1320 0.688E-03 455 F= -.24294298E+04 E0= -.24295141E+04 d E =-.269204E-02 trial-energy change: -0.002692 1 .order -0.002700 -0.004205 -0.001196 step: 0.6131(harm= 0.6131) dis= 0.01095 next Energy= -2429.430056 (dE=-0.294E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242942907882E+04 0.73550E-03 -0.55667E-01 1704 0.896E-01 0.168E-01 DAV: 2 -0.242943013978E+04 -0.10610E-02 -0.12167E-02 1950 0.120E-01 0.921E-02 DAV: 3 -0.242943007169E+04 0.68090E-04 -0.27726E-04 2085 0.215E-02 0.626E-02 DAV: 4 -0.242943008714E+04 -0.15443E-04 -0.55210E-04 2337 0.223E-02 0.711E-02 DAV: 5 -0.242943003207E+04 0.55071E-04 -0.47851E-04 2256 0.189E-02 0.215E-02 DAV: 6 -0.242943003267E+04 -0.60629E-06 -0.75020E-05 1716 0.845E-03 456 F= -.24294300E+04 E0= -.24295140E+04 d E =-.291452E-02 curvature: -7.72 expect dE=-0.817E-01 dE for cont linesearch -0.115E-05 trial: gam= 1.03385 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.189E-03 (trialstep = 0.426E+00) search vector abs. value= 0.268E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242942649996E+04 0.35321E-02 -0.37604E+00 1704 0.233E+00 0.441E-01 DAV: 2 -0.242943354157E+04 -0.70416E-02 -0.82159E-02 1923 0.313E-01 0.243E-01 DAV: 3 -0.242943312589E+04 0.41568E-03 -0.29652E-03 2121 0.629E-02 0.178E-01 DAV: 4 -0.242943300804E+04 0.11785E-03 -0.32873E-03 2274 0.534E-02 0.155E-01 DAV: 5 -0.242943286160E+04 0.14643E-03 -0.34040E-03 2202 0.504E-02 0.916E-02 DAV: 6 -0.242943277178E+04 0.89825E-04 -0.99845E-04 2112 0.265E-02 0.333E-02 DAV: 7 -0.242943276878E+04 0.29945E-05 -0.10748E-04 1977 0.125E-02 0.212E-02 DAV: 8 -0.242943276492E+04 0.38627E-05 -0.37998E-05 1662 0.805E-03 457 F= -.24294328E+04 E0= -.24295165E+04 d E =-.273225E-02 trial-energy change: -0.002732 1 .order -0.002748 -0.004426 -0.001069 step: 0.5619(harm= 0.5619) dis= 0.01046 next Energy= -2429.432950 (dE=-0.292E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242943226963E+04 0.49915E-03 -0.38129E-01 1704 0.743E-01 0.142E-01 DAV: 2 -0.242943299227E+04 -0.72263E-03 -0.83528E-03 1923 0.998E-02 0.771E-02 DAV: 3 -0.242943295097E+04 0.41296E-04 -0.28309E-04 2103 0.199E-02 0.558E-02 DAV: 4 -0.242943294044E+04 0.10531E-04 -0.31548E-04 2220 0.171E-02 0.496E-02 DAV: 5 -0.242943292261E+04 0.17828E-04 -0.31666E-04 2148 0.160E-02 0.274E-02 DAV: 6 -0.242943291482E+04 0.77943E-05 -0.97865E-05 1554 0.847E-03 458 F= -.24294329E+04 E0= -.24295166E+04 d E =-.288215E-02 curvature: -7.26 expect dE=-0.688E-01 dE for cont linesearch -0.177E-05 trial: gam= 0.89096 g(F)= 0.948E-02 g(S)= 0.000E+00 ort =-0.256E-03 (trialstep = 0.453E+00) search vector abs. value= 0.222E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242942945890E+04 0.34637E-02 -0.35522E+00 1704 0.227E+00 0.423E-01 DAV: 2 -0.242943608665E+04 -0.66278E-02 -0.77093E-02 1923 0.303E-01 0.229E-01 DAV: 3 -0.242943561880E+04 0.46784E-03 -0.17497E-03 2076 0.516E-02 0.148E-01 DAV: 4 -0.242943558368E+04 0.35119E-04 -0.28148E-03 2157 0.540E-02 0.110E-01 DAV: 5 -0.242943539488E+04 0.18881E-03 -0.14902E-03 2067 0.378E-02 0.343E-02 DAV: 6 -0.242943539779E+04 -0.29153E-05 -0.19441E-04 2031 0.161E-02 0.293E-02 DAV: 7 -0.242943539136E+04 0.64298E-05 -0.61399E-05 1734 0.897E-03 459 F= -.24294354E+04 E0= -.24295197E+04 d E =-.247654E-02 trial-energy change: -0.002477 1 .order -0.002435 -0.004195 -0.000676 step: 0.5337(harm= 0.5404) dis= 0.00879 next Energy= -2429.435451 (dE=-0.254E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242943525125E+04 0.14655E-03 -0.11189E-01 1704 0.402E-01 0.795E-02 DAV: 2 -0.242943547108E+04 -0.21984E-03 -0.25246E-03 1950 0.548E-02 0.422E-02 DAV: 3 -0.242943546263E+04 0.84539E-05 -0.12804E-04 1896 0.121E-02 0.349E-02 DAV: 4 -0.242943545468E+04 0.79481E-05 -0.12936E-04 1518 0.969E-03 0.263E-02 DAV: 5 -0.242943544767E+04 0.70062E-05 -0.64200E-05 1770 0.100E-02 460 F= -.24294354E+04 E0= -.24295199E+04 d E =-.253285E-02 curvature: -6.44 expect dE=-0.511E-01 dE for cont linesearch -0.105E-07 trial: gam= 0.80885 g(F)= 0.793E-02 g(S)= 0.000E+00 ort = 0.190E-04 (trialstep = 0.469E+00) search vector abs. value= 0.153E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242943328275E+04 0.21719E-02 -0.26222E+00 1704 0.195E+00 0.378E-01 DAV: 2 -0.242943816891E+04 -0.48862E-02 -0.57167E-02 1941 0.262E-01 0.199E-01 DAV: 3 -0.242943779819E+04 0.37072E-03 -0.13348E-03 2085 0.468E-02 0.128E-01 DAV: 4 -0.242943783592E+04 -0.37732E-04 -0.21343E-03 2202 0.490E-02 0.126E-01 DAV: 5 -0.242943762956E+04 0.20636E-03 -0.16644E-03 2220 0.385E-02 0.480E-02 DAV: 6 -0.242943762814E+04 0.14140E-05 -0.34821E-04 2013 0.165E-02 0.307E-02 DAV: 7 -0.242943761892E+04 0.92282E-05 -0.57379E-05 1662 0.930E-03 461 F= -.24294376E+04 E0= -.24295221E+04 d E =-.217124E-02 trial-energy change: -0.002171 1 .order -0.002161 -0.003732 -0.000590 step: 0.5576(harm= 0.5576) dis= 0.00745 next Energy= -2429.437664 (dE=-0.222E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242943750211E+04 0.12604E-03 -0.92695E-02 1704 0.366E-01 0.754E-02 DAV: 2 -0.242943768554E+04 -0.18343E-03 -0.21142E-03 1959 0.504E-02 0.378E-02 DAV: 3 -0.242943767337E+04 0.12167E-04 -0.58426E-05 1788 0.985E-03 0.248E-02 DAV: 4 -0.242943767269E+04 0.68019E-06 -0.91777E-05 1491 0.952E-03 462 F= -.24294377E+04 E0= -.24295221E+04 d E =-.222502E-02 curvature: -5.37 expect dE=-0.381E-01 dE for cont linesearch -0.647E-06 trial: gam= 0.89903 g(F)= 0.710E-02 g(S)= 0.000E+00 ort = 0.136E-03 (trialstep = 0.487E+00) search vector abs. value= 0.131E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242943578745E+04 0.18859E-02 -0.23568E+00 1704 0.185E+00 0.351E-01 DAV: 2 -0.242944014616E+04 -0.43587E-02 -0.50996E-02 1941 0.247E-01 0.190E-01 DAV: 3 -0.242943983287E+04 0.31329E-03 -0.12503E-03 2076 0.442E-02 0.125E-01 DAV: 4 -0.242943991444E+04 -0.81578E-04 -0.26878E-03 2328 0.489E-02 0.144E-01 DAV: 5 -0.242943968207E+04 0.23237E-03 -0.21643E-03 2274 0.383E-02 0.469E-02 DAV: 6 -0.242943968519E+04 -0.31139E-05 -0.31816E-04 1995 0.167E-02 0.285E-02 DAV: 7 -0.242943967786E+04 0.73273E-05 -0.57019E-05 1788 0.912E-03 463 F= -.24294397E+04 E0= -.24295235E+04 d E =-.200517E-02 trial-energy change: -0.002005 1 .order -0.002030 -0.003517 -0.000543 step: 0.5760(harm= 0.5760) dis= 0.00713 next Energy= -2429.439753 (dE=-0.208E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242943958061E+04 0.10457E-03 -0.79028E-02 1704 0.339E-01 0.680E-02 DAV: 2 -0.242943973646E+04 -0.15585E-03 -0.18010E-03 1959 0.465E-02 0.349E-02 DAV: 3 -0.242943972582E+04 0.10642E-04 -0.37558E-05 1662 0.875E-03 0.223E-02 DAV: 4 -0.242943972570E+04 0.11844E-06 -0.71836E-05 1563 0.965E-03 464 F= -.24294397E+04 E0= -.24295233E+04 d E =-.205301E-02 curvature: -5.23 expect dE=-0.365E-01 dE for cont linesearch -0.298E-06 trial: gam= 0.96612 g(F)= 0.698E-02 g(S)= 0.000E+00 ort =-0.865E-04 (trialstep = 0.505E+00) search vector abs. value= 0.129E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242943764160E+04 0.20842E-02 -0.24514E+00 1704 0.189E+00 0.368E-01 DAV: 2 -0.242944222142E+04 -0.45798E-02 -0.54081E-02 1959 0.255E-01 0.203E-01 DAV: 3 -0.242944192698E+04 0.29444E-03 -0.26276E-03 2130 0.550E-02 0.149E-01 DAV: 4 -0.242944182791E+04 0.99073E-04 -0.27351E-03 2310 0.439E-02 0.126E-01 DAV: 5 -0.242944174853E+04 0.79386E-04 -0.20636E-03 2202 0.418E-02 0.760E-02 DAV: 6 -0.242944168323E+04 0.65295E-04 -0.63022E-04 2067 0.225E-02 0.286E-02 DAV: 7 -0.242944167993E+04 0.32974E-05 -0.74512E-05 1905 0.105E-02 465 F= -.24294417E+04 E0= -.24295254E+04 d E =-.195423E-02 trial-energy change: -0.001954 1 .order -0.001949 -0.003482 -0.000417 step: 0.5735(harm= 0.5735) dis= 0.00711 next Energy= -2429.441703 (dE=-0.198E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944161594E+04 0.67287E-04 -0.45566E-02 1704 0.257E-01 0.544E-02 DAV: 2 -0.242944171033E+04 -0.94382E-04 -0.10858E-03 1977 0.360E-02 0.281E-02 DAV: 3 -0.242944170486E+04 0.54646E-05 -0.47955E-05 1464 0.818E-03 466 F= -.24294417E+04 E0= -.24295255E+04 d E =-.197916E-02 curvature: -5.37 expect dE=-0.369E-01 dE for cont linesearch -0.160E-05 trial: gam= 0.94864 g(F)= 0.687E-02 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.519E+00) search vector abs. value= 0.124E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242943973847E+04 0.19719E-02 -0.24598E+00 1704 0.189E+00 0.368E-01 DAV: 2 -0.242944430771E+04 -0.45692E-02 -0.54536E-02 1959 0.256E-01 0.213E-01 DAV: 3 -0.242944398254E+04 0.32517E-03 -0.35568E-03 2103 0.566E-02 0.150E-01 DAV: 4 -0.242944377713E+04 0.20541E-03 -0.20446E-03 2103 0.425E-02 0.970E-02 DAV: 5 -0.242944370361E+04 0.73525E-04 -0.10493E-03 2013 0.366E-02 0.379E-02 DAV: 6 -0.242944370018E+04 0.34291E-05 -0.30172E-04 2049 0.174E-02 0.289E-02 DAV: 7 -0.242944369080E+04 0.93795E-05 -0.55709E-05 1536 0.900E-03 467 F= -.24294437E+04 E0= -.24295281E+04 d E =-.198594E-02 trial-energy change: -0.001986 1 .order -0.002030 -0.003659 -0.000401 step: 0.5888(harm= 0.5824) dis= 0.00706 next Energy= -2429.443718 (dE=-0.201E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944362802E+04 0.72160E-04 -0.45372E-02 1716 0.257E-01 0.538E-02 DAV: 2 -0.242944372323E+04 -0.95211E-04 -0.11293E-03 1986 0.364E-02 0.332E-02 DAV: 3 -0.242944371772E+04 0.55048E-05 -0.14997E-04 1608 0.104E-02 0.282E-02 DAV: 4 -0.242944370963E+04 0.80916E-05 -0.67684E-05 1293 0.680E-03 468 F= -.24294437E+04 E0= -.24295282E+04 d E =-.200477E-02 curvature: -5.05 expect dE=-0.354E-01 dE for cont linesearch -0.597E-06 trial: gam= 1.00805 g(F)= 0.702E-02 g(S)= 0.000E+00 ort = 0.121E-03 (trialstep = 0.495E+00) search vector abs. value= 0.133E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944167531E+04 0.20424E-02 -0.24195E+00 1704 0.187E+00 0.366E-01 DAV: 2 -0.242944613345E+04 -0.44581E-02 -0.52922E-02 1941 0.252E-01 0.198E-01 DAV: 3 -0.242944578957E+04 0.34388E-03 -0.16258E-03 2085 0.486E-02 0.129E-01 DAV: 4 -0.242944572872E+04 0.60849E-04 -0.16895E-03 2103 0.446E-02 0.946E-02 DAV: 5 -0.242944562598E+04 0.10274E-03 -0.11497E-03 2058 0.354E-02 0.407E-02 DAV: 6 -0.242944561949E+04 0.64945E-05 -0.26478E-04 2022 0.166E-02 0.298E-02 DAV: 7 -0.242944561056E+04 0.89279E-05 -0.52207E-05 1419 0.830E-03 469 F= -.24294456E+04 E0= -.24295299E+04 d E =-.190093E-02 trial-energy change: -0.001901 1 .order -0.001936 -0.003539 -0.000333 step: 0.5470(harm= 0.5470) dis= 0.00672 next Energy= -2429.445663 (dE=-0.195E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944557680E+04 0.42684E-04 -0.26377E-02 1716 0.196E-01 0.426E-02 DAV: 2 -0.242944563212E+04 -0.55314E-04 -0.64878E-04 1986 0.279E-02 0.230E-02 DAV: 3 -0.242944562968E+04 0.24401E-05 -0.55714E-05 1374 0.732E-03 470 F= -.24294456E+04 E0= -.24295298E+04 d E =-.192005E-02 curvature: -5.08 expect dE=-0.335E-01 dE for cont linesearch -0.284E-05 trial: gam= 0.87648 g(F)= 0.659E-02 g(S)= 0.000E+00 ort = 0.272E-03 (trialstep = 0.506E+00) search vector abs. value= 0.109E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944425975E+04 0.13724E-02 -0.20685E+00 1704 0.174E+00 0.343E-01 DAV: 2 -0.242944800982E+04 -0.37501E-02 -0.45315E-02 1950 0.235E-01 0.187E-01 DAV: 3 -0.242944771976E+04 0.29006E-03 -0.18141E-03 2085 0.457E-02 0.124E-01 DAV: 4 -0.242944766976E+04 0.49998E-04 -0.19918E-03 2112 0.413E-02 0.932E-02 DAV: 5 -0.242944755452E+04 0.11523E-03 -0.11931E-03 2076 0.331E-02 0.351E-02 DAV: 6 -0.242944755508E+04 -0.55243E-06 -0.28070E-04 2103 0.155E-02 0.284E-02 DAV: 7 -0.242944754718E+04 0.78951E-05 -0.50333E-05 1356 0.748E-03 471 F= -.24294475E+04 E0= -.24295313E+04 d E =-.191750E-02 trial-energy change: -0.001918 1 .order -0.001945 -0.003452 -0.000439 step: 0.5795(harm= 0.5795) dis= 0.00645 next Energy= -2429.447607 (dE=-0.198E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944750020E+04 0.54874E-04 -0.44178E-02 1716 0.254E-01 0.538E-02 DAV: 2 -0.242944758769E+04 -0.87490E-04 -0.10322E-03 1977 0.354E-02 0.272E-02 DAV: 3 -0.242944758253E+04 0.51617E-05 -0.49051E-05 1518 0.781E-03 472 F= -.24294476E+04 E0= -.24295314E+04 d E =-.195285E-02 curvature: -4.63 expect dE=-0.292E-01 dE for cont linesearch -0.247E-05 trial: gam= 0.94957 g(F)= 0.631E-02 g(S)= 0.000E+00 ort = 0.241E-03 (trialstep = 0.521E+00) search vector abs. value= 0.105E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944601155E+04 0.15761E-02 -0.20869E+00 1704 0.174E+00 0.345E-01 DAV: 2 -0.242944985885E+04 -0.38473E-02 -0.46083E-02 1959 0.236E-01 0.194E-01 DAV: 3 -0.242944959886E+04 0.25999E-03 -0.26300E-03 2094 0.518E-02 0.142E-01 DAV: 4 -0.242944949193E+04 0.10694E-03 -0.25351E-03 2202 0.430E-02 0.113E-01 DAV: 5 -0.242944942804E+04 0.63884E-04 -0.17514E-03 2166 0.391E-02 0.764E-02 DAV: 6 -0.242944936179E+04 0.66258E-04 -0.62471E-04 2112 0.209E-02 0.246E-02 DAV: 7 -0.242944936046E+04 0.13288E-05 -0.65042E-05 1896 0.106E-02 473 F= -.24294494E+04 E0= -.24295335E+04 d E =-.177793E-02 trial-energy change: -0.001778 1 .order -0.001831 -0.003402 -0.000259 step: 0.5688(harm= 0.5635) dis= 0.00617 next Energy= -2429.449372 (dE=-0.179E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944932831E+04 0.33475E-04 -0.18018E-02 1716 0.162E-01 0.348E-02 DAV: 2 -0.242944936555E+04 -0.37242E-04 -0.43195E-04 1986 0.229E-02 0.179E-02 DAV: 3 -0.242944936317E+04 0.23829E-05 -0.19690E-05 1239 0.523E-03 474 F= -.24294494E+04 E0= -.24295336E+04 d E =-.178064E-02 curvature: -4.46 expect dE=-0.278E-01 dE for cont linesearch -0.147E-06 trial: gam= 1.00559 g(F)= 0.623E-02 g(S)= 0.000E+00 ort =-0.588E-04 (trialstep = 0.496E+00) search vector abs. value= 0.112E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944786369E+04 0.15019E-02 -0.20050E+00 1704 0.171E+00 0.341E-01 DAV: 2 -0.242945154324E+04 -0.36796E-02 -0.43645E-02 1950 0.230E-01 0.183E-01 DAV: 3 -0.242945127640E+04 0.26684E-03 -0.15183E-03 2121 0.464E-02 0.132E-01 DAV: 4 -0.242945129508E+04 -0.18688E-04 -0.26327E-03 2346 0.430E-02 0.138E-01 DAV: 5 -0.242945110321E+04 0.19187E-03 -0.17962E-03 2238 0.388E-02 0.444E-02 DAV: 6 -0.242945110053E+04 0.26803E-05 -0.33133E-04 2013 0.176E-02 0.273E-02 DAV: 7 -0.242945109302E+04 0.75118E-05 -0.53061E-05 1824 0.963E-03 475 F= -.24294511E+04 E0= -.24295356E+04 d E =-.172985E-02 trial-energy change: -0.001730 1 .order -0.001764 -0.003058 -0.000471 step: 0.5861(harm= 0.5861) dis= 0.00640 next Energy= -2429.451170 (dE=-0.181E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945100803E+04 0.92502E-04 -0.66733E-02 1704 0.312E-01 0.651E-02 DAV: 2 -0.242945113945E+04 -0.13142E-03 -0.15290E-03 1986 0.431E-02 0.330E-02 DAV: 3 -0.242945113004E+04 0.94064E-05 -0.44862E-05 1626 0.896E-03 476 F= -.24294511E+04 E0= -.24295357E+04 d E =-.176687E-02 curvature: -5.34 expect dE=-0.351E-01 dE for cont linesearch -0.827E-06 trial: gam= 0.95960 g(F)= 0.657E-02 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.514E+00) search vector abs. value= 0.110E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242944942707E+04 0.17124E-02 -0.21292E+00 1704 0.176E+00 0.353E-01 DAV: 2 -0.242945335105E+04 -0.39240E-02 -0.46548E-02 1959 0.239E-01 0.197E-01 DAV: 3 -0.242945313332E+04 0.21772E-03 -0.25950E-03 2193 0.524E-02 0.161E-01 DAV: 4 -0.242945298518E+04 0.14815E-03 -0.26670E-03 2319 0.430E-02 0.127E-01 DAV: 5 -0.242945286120E+04 0.12398E-03 -0.15964E-03 2130 0.393E-02 0.410E-02 DAV: 6 -0.242945285695E+04 0.42468E-05 -0.35198E-04 2013 0.182E-02 0.252E-02 DAV: 7 -0.242945285018E+04 0.67670E-05 -0.45061E-05 1662 0.872E-03 477 F= -.24294529E+04 E0= -.24295369E+04 d E =-.172014E-02 trial-energy change: -0.001720 1 .order -0.001745 -0.003440 -0.000050 step: 0.5214(harm= 0.5214) dis= 0.00539 next Energy= -2429.452875 (dE=-0.175E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945284676E+04 0.10189E-04 -0.49578E-04 1788 0.273E-02 0.110E-02 DAV: 2 -0.242945284762E+04 -0.86331E-06 -0.25426E-05 1311 0.571E-03 478 F= -.24294528E+04 E0= -.24295369E+04 d E =-.171758E-02 curvature: -4.30 expect dE=-0.238E-01 dE for cont linesearch -0.454E-07 trial: gam= 0.84067 g(F)= 0.554E-02 g(S)= 0.000E+00 ort =-0.341E-04 (trialstep = 0.515E+00) search vector abs. value= 0.835E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945166782E+04 0.11789E-02 -0.16292E+00 1704 0.155E+00 0.313E-01 DAV: 2 -0.242945472815E+04 -0.30603E-02 -0.36176E-02 1959 0.210E-01 0.171E-01 DAV: 3 -0.242945457426E+04 0.15389E-03 -0.24181E-03 2238 0.467E-02 0.145E-01 DAV: 4 -0.242945443374E+04 0.14052E-03 -0.21938E-03 2319 0.369E-02 0.106E-01 DAV: 5 -0.242945433130E+04 0.10243E-03 -0.90020E-04 2058 0.335E-02 0.244E-02 DAV: 6 -0.242945433969E+04 -0.83898E-05 -0.19822E-04 2031 0.155E-02 0.223E-02 DAV: 7 -0.242945433402E+04 0.56707E-05 -0.32100E-05 1311 0.710E-03 479 F= -.24294543E+04 E0= -.24295381E+04 d E =-.148640E-02 trial-energy change: -0.001486 1 .order -0.001474 -0.002840 -0.000109 step: 0.5360(harm= 0.5360) dis= 0.00461 next Energy= -2429.454324 (dE=-0.148E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945432850E+04 0.11195E-04 -0.26821E-03 1752 0.630E-02 0.165E-02 DAV: 2 -0.242945433453E+04 -0.60372E-05 -0.77272E-05 1995 0.972E-03 480 F= -.24294543E+04 E0= -.24295381E+04 d E =-.148691E-02 curvature: -4.06 expect dE=-0.208E-01 dE for cont linesearch -0.255E-08 trial: gam= 0.89673 g(F)= 0.513E-02 g(S)= 0.000E+00 ort = 0.724E-05 (trialstep = 0.519E+00) search vector abs. value= 0.723E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945352577E+04 0.80273E-03 -0.14438E+00 1704 0.145E+00 0.291E-01 DAV: 2 -0.242945621446E+04 -0.26887E-02 -0.32290E-02 1959 0.198E-01 0.163E-01 DAV: 3 -0.242945601339E+04 0.20107E-03 -0.20882E-03 2094 0.434E-02 0.115E-01 DAV: 4 -0.242945589787E+04 0.11552E-03 -0.13479E-03 2103 0.330E-02 0.766E-02 DAV: 5 -0.242945583987E+04 0.57991E-04 -0.63441E-04 2040 0.285E-02 0.223E-02 DAV: 6 -0.242945584132E+04 -0.14425E-05 -0.12399E-04 2004 0.126E-02 0.193E-02 DAV: 7 -0.242945583655E+04 0.47637E-05 -0.26382E-05 1221 0.703E-03 481 F= -.24294558E+04 E0= -.24295402E+04 d E =-.150202E-02 trial-energy change: -0.001502 1 .order -0.001491 -0.002670 -0.000311 step: 0.5880(harm= 0.5880) dis= 0.00451 next Energy= -2429.455846 (dE=-0.151E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945580942E+04 0.31895E-04 -0.25201E-02 1716 0.192E-01 0.413E-02 DAV: 2 -0.242945586108E+04 -0.51657E-04 -0.61480E-04 1995 0.273E-02 0.256E-02 DAV: 3 -0.242945585910E+04 0.19836E-05 -0.93502E-05 1464 0.828E-03 482 F= -.24294559E+04 E0= -.24295404E+04 d E =-.152456E-02 curvature: -4.13 expect dE=-0.224E-01 dE for cont linesearch -0.186E-05 trial: gam= 1.02570 g(F)= 0.542E-02 g(S)= 0.000E+00 ort = 0.180E-03 (trialstep = 0.471E+00) search vector abs. value= 0.818E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945525959E+04 0.60149E-03 -0.13373E+00 1704 0.140E+00 0.283E-01 DAV: 2 -0.242945773138E+04 -0.24718E-02 -0.30349E-02 1977 0.192E-01 0.171E-01 DAV: 3 -0.242945754032E+04 0.19105E-03 -0.34005E-03 2103 0.491E-02 0.124E-01 DAV: 4 -0.242945735474E+04 0.18558E-03 -0.13880E-03 2103 0.340E-02 0.767E-02 DAV: 5 -0.242945737745E+04 -0.22711E-04 -0.10622E-03 2220 0.324E-02 0.793E-02 DAV: 6 -0.242945730623E+04 0.71224E-04 -0.59703E-04 2211 0.191E-02 0.212E-02 DAV: 7 -0.242945730930E+04 -0.30733E-05 -0.51142E-05 1662 0.821E-03 483 F= -.24294573E+04 E0= -.24295420E+04 d E =-.145021E-02 trial-energy change: -0.001450 1 .order -0.001513 -0.002641 -0.000384 step: 0.5714(harm= 0.5511) dis= 0.00452 next Energy= -2429.457350 (dE=-0.149E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945723065E+04 0.75578E-04 -0.61133E-02 1704 0.299E-01 0.628E-02 DAV: 2 -0.242945735422E+04 -0.12357E-03 -0.14904E-03 1986 0.424E-02 0.373E-02 DAV: 3 -0.242945734511E+04 0.91125E-05 -0.17311E-04 1788 0.114E-02 0.273E-02 DAV: 4 -0.242945733614E+04 0.89622E-05 -0.70687E-05 1347 0.782E-03 484 F= -.24294573E+04 E0= -.24295420E+04 d E =-.147705E-02 curvature: -3.76 expect dE=-0.208E-01 dE for cont linesearch -0.402E-07 trial: gam= 1.02144 g(F)= 0.552E-02 g(S)= 0.000E+00 ort = 0.296E-04 (trialstep = 0.442E+00) search vector abs. value= 0.909E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945673592E+04 0.60919E-03 -0.12807E+00 1704 0.137E+00 0.272E-01 DAV: 2 -0.242945905163E+04 -0.23157E-02 -0.27712E-02 1959 0.184E-01 0.147E-01 DAV: 3 -0.242945886852E+04 0.18311E-03 -0.92756E-04 2085 0.365E-02 0.977E-02 DAV: 4 -0.242945885291E+04 0.15610E-04 -0.13196E-03 2220 0.339E-02 0.868E-02 DAV: 5 -0.242945877678E+04 0.76135E-04 -0.97945E-04 2202 0.288E-02 0.416E-02 DAV: 6 -0.242945876709E+04 0.96827E-05 -0.22300E-04 2049 0.137E-02 0.228E-02 DAV: 7 -0.242945876233E+04 0.47632E-05 -0.31188E-05 1365 0.712E-03 485 F= -.24294588E+04 E0= -.24295430E+04 d E =-.142619E-02 trial-energy change: -0.001426 1 .order -0.001463 -0.002453 -0.000473 step: 0.5473(harm= 0.5473) dis= 0.00448 next Energy= -2429.458856 (dE=-0.152E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945869278E+04 0.74311E-04 -0.73572E-02 1704 0.328E-01 0.678E-02 DAV: 2 -0.242945883494E+04 -0.14216E-03 -0.16897E-03 1977 0.454E-02 0.365E-02 DAV: 3 -0.242945882533E+04 0.96102E-05 -0.98483E-05 1698 0.106E-02 486 F= -.24294588E+04 E0= -.24295429E+04 d E =-.148919E-02 curvature: -4.48 expect dE=-0.243E-01 dE for cont linesearch -0.421E-05 trial: gam= 0.84590 g(F)= 0.543E-02 g(S)= 0.000E+00 ort = 0.292E-03 (trialstep = 0.463E+00) search vector abs. value= 0.710E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242945841756E+04 0.41739E-03 -0.11138E+00 1704 0.128E+00 0.271E-01 DAV: 2 -0.242946044715E+04 -0.20296E-02 -0.24616E-02 1977 0.175E-01 0.143E-01 DAV: 3 -0.242946026443E+04 0.18271E-03 -0.87749E-04 2121 0.356E-02 0.986E-02 DAV: 4 -0.242946030604E+04 -0.41608E-04 -0.17781E-03 2418 0.344E-02 0.117E-01 DAV: 5 -0.242946015735E+04 0.14869E-03 -0.11401E-03 2265 0.290E-02 0.269E-02 DAV: 6 -0.242946016929E+04 -0.11942E-04 -0.16331E-04 1995 0.131E-02 0.198E-02 DAV: 7 -0.242946016519E+04 0.40985E-05 -0.26682E-05 1293 0.682E-03 487 F= -.24294602E+04 E0= -.24295441E+04 d E =-.133986E-02 trial-energy change: -0.001340 1 .order -0.001372 -0.002626 -0.000117 step: 0.4844(harm= 0.4844) dis= 0.00334 next Energy= -2429.460200 (dE=-0.137E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946016181E+04 0.74812E-05 -0.24563E-03 1752 0.604E-02 0.157E-02 DAV: 2 -0.242946016720E+04 -0.53961E-05 -0.66586E-05 1959 0.907E-03 488 F= -.24294602E+04 E0= -.24295441E+04 d E =-.134187E-02 curvature: -3.03 expect dE=-0.126E-01 dE for cont linesearch -0.219E-08 trial: gam= 0.78566 g(F)= 0.417E-02 g(S)= 0.000E+00 ort = 0.716E-05 (trialstep = 0.467E+00) search vector abs. value= 0.480E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946012596E+04 0.35850E-04 -0.75525E-01 1704 0.105E+00 0.221E-01 DAV: 2 -0.242946151503E+04 -0.13891E-02 -0.16803E-02 1977 0.144E-01 0.115E-01 DAV: 3 -0.242946138656E+04 0.12847E-03 -0.49341E-04 2085 0.279E-02 0.742E-02 DAV: 4 -0.242946140481E+04 -0.18253E-04 -0.10506E-03 2292 0.288E-02 0.837E-02 DAV: 5 -0.242946132542E+04 0.79389E-04 -0.64778E-04 2292 0.213E-02 0.250E-02 DAV: 6 -0.242946132694E+04 -0.15174E-05 -0.90476E-05 1851 0.995E-03 489 F= -.24294613E+04 E0= -.24295457E+04 d E =-.115974E-02 trial-energy change: -0.001160 1 .order -0.001148 -0.001952 -0.000343 step: 0.5667(harm= 0.5667) dis= 0.00302 next Energy= -2429.461351 (dE=-0.118E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946129849E+04 0.26937E-04 -0.34422E-02 1716 0.225E-01 0.521E-02 DAV: 2 -0.242946136599E+04 -0.67503E-04 -0.82651E-04 2013 0.320E-02 0.250E-02 DAV: 3 -0.242946135946E+04 0.65286E-05 -0.24467E-05 1419 0.709E-03 490 F= -.24294614E+04 E0= -.24295459E+04 d E =-.119226E-02 curvature: -3.26 expect dE=-0.136E-01 dE for cont linesearch -0.104E-05 trial: gam= 0.94037 g(F)= 0.417E-02 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.487E+00) search vector abs. value= 0.469E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946121338E+04 0.15262E-03 -0.82195E-01 1704 0.110E+00 0.235E-01 DAV: 2 -0.242946272124E+04 -0.15079E-02 -0.18410E-02 1995 0.151E-01 0.127E-01 DAV: 3 -0.242946263984E+04 0.81400E-04 -0.14887E-03 2202 0.377E-02 0.110E-01 DAV: 4 -0.242946253664E+04 0.10320E-03 -0.12004E-03 2301 0.287E-02 0.740E-02 DAV: 5 -0.242946251383E+04 0.22808E-04 -0.71787E-04 2139 0.254E-02 0.407E-02 DAV: 6 -0.242946249475E+04 0.19082E-04 -0.25528E-04 2067 0.135E-02 0.163E-02 DAV: 7 -0.242946249343E+04 0.13145E-05 -0.25378E-05 1302 0.621E-03 491 F= -.24294625E+04 E0= -.24295469E+04 d E =-.113397E-02 trial-energy change: -0.001134 1 .order -0.001135 -0.002087 -0.000183 step: 0.5338(harm= 0.5338) dis= 0.00280 next Energy= -2429.462503 (dE=-0.114E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946248844E+04 0.63116E-05 -0.76672E-03 1734 0.106E-01 0.250E-02 DAV: 2 -0.242946250480E+04 -0.16368E-04 -0.19218E-04 2013 0.153E-02 0.124E-02 DAV: 3 -0.242946250361E+04 0.11924E-05 -0.13529E-05 1068 0.390E-03 492 F= -.24294625E+04 E0= -.24295469E+04 d E =-.114415E-02 curvature: -2.92 expect dE=-0.115E-01 dE for cont linesearch -0.815E-06 trial: gam= 0.91462 g(F)= 0.394E-02 g(S)= 0.000E+00 ort = 0.114E-03 (trialstep = 0.496E+00) search vector abs. value= 0.433E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946241792E+04 0.86887E-04 -0.77521E-01 1704 0.107E+00 0.231E-01 DAV: 2 -0.242946387547E+04 -0.14576E-02 -0.18141E-02 1995 0.149E-01 0.141E-01 DAV: 3 -0.242946383097E+04 0.44500E-04 -0.33604E-03 2310 0.454E-02 0.136E-01 DAV: 4 -0.242946361321E+04 0.21776E-03 -0.13983E-03 2292 0.305E-02 0.635E-02 DAV: 5 -0.242946360870E+04 0.45056E-05 -0.51405E-04 2040 0.261E-02 0.396E-02 DAV: 6 -0.242946358565E+04 0.23050E-04 -0.26135E-04 2076 0.145E-02 0.165E-02 DAV: 7 -0.242946358277E+04 0.28813E-05 -0.26370E-05 1401 0.679E-03 493 F= -.24294636E+04 E0= -.24295475E+04 d E =-.107916E-02 trial-energy change: -0.001079 1 .order -0.001096 -0.002007 -0.000184 step: 0.5465(harm= 0.5465) dis= 0.00279 next Energy= -2429.463609 (dE=-0.110E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946357551E+04 0.10143E-04 -0.79686E-03 1734 0.109E-01 0.252E-02 DAV: 2 -0.242946359151E+04 -0.16000E-04 -0.20581E-04 2058 0.161E-02 0.150E-02 DAV: 3 -0.242946359035E+04 0.11655E-05 -0.36537E-05 1167 0.534E-03 494 F= -.24294636E+04 E0= -.24295474E+04 d E =-.108673E-02 curvature: -2.93 expect dE=-0.111E-01 dE for cont linesearch -0.638E-06 trial: gam= 0.93032 g(F)= 0.379E-02 g(S)= 0.000E+00 ort = 0.971E-04 (trialstep = 0.506E+00) search vector abs. value= 0.415E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946344077E+04 0.15074E-03 -0.74971E-01 1704 0.105E+00 0.229E-01 DAV: 2 -0.242946487731E+04 -0.14365E-02 -0.17719E-02 1986 0.146E-01 0.138E-01 DAV: 3 -0.242946483695E+04 0.40352E-04 -0.31780E-03 2355 0.431E-02 0.134E-01 DAV: 4 -0.242946463947E+04 0.19749E-03 -0.13801E-03 2364 0.292E-02 0.624E-02 DAV: 5 -0.242946463270E+04 0.67615E-05 -0.38269E-04 2022 0.238E-02 0.308E-02 DAV: 6 -0.242946462138E+04 0.11320E-04 -0.16784E-04 2049 0.125E-02 0.152E-02 DAV: 7 -0.242946461883E+04 0.25581E-05 -0.22127E-05 1176 0.589E-03 495 F= -.24294646E+04 E0= -.24295487E+04 d E =-.102848E-02 trial-energy change: -0.001028 1 .order -0.001034 -0.001963 -0.000106 step: 0.5354(harm= 0.5354) dis= 0.00270 next Energy= -2429.464628 (dE=-0.104E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946461624E+04 0.51418E-05 -0.25113E-03 1734 0.611E-02 0.157E-02 DAV: 2 -0.242946462212E+04 -0.58764E-05 -0.75845E-05 1959 0.958E-03 496 F= -.24294646E+04 E0= -.24295488E+04 d E =-.103177E-02 curvature: -2.87 expect dE=-0.106E-01 dE for cont linesearch -0.269E-07 trial: gam= 0.93489 g(F)= 0.369E-02 g(S)= 0.000E+00 ort =-0.197E-04 (trialstep = 0.512E+00) search vector abs. value= 0.399E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946447569E+04 0.14055E-03 -0.72568E-01 1704 0.103E+00 0.217E-01 DAV: 2 -0.242946582700E+04 -0.13513E-02 -0.16448E-02 1986 0.143E-01 0.118E-01 DAV: 3 -0.242946571712E+04 0.10987E-03 -0.99076E-04 2103 0.319E-02 0.837E-02 DAV: 4 -0.242946566752E+04 0.49603E-04 -0.85839E-04 2139 0.264E-02 0.634E-02 DAV: 5 -0.242946563495E+04 0.32572E-04 -0.52237E-04 2157 0.236E-02 0.422E-02 DAV: 6 -0.242946561864E+04 0.16309E-04 -0.21835E-04 2094 0.125E-02 0.175E-02 DAV: 7 -0.242946561549E+04 0.31453E-05 -0.20750E-05 1320 0.671E-03 497 F= -.24294656E+04 E0= -.24295502E+04 d E =-.993374E-03 trial-energy change: -0.000993 1 .order -0.000998 -0.001882 -0.000114 step: 0.5452(harm= 0.5452) dis= 0.00274 next Energy= -2429.465624 (dE=-0.100E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946560950E+04 0.91336E-05 -0.30491E-03 1734 0.674E-02 0.159E-02 DAV: 2 -0.242946561562E+04 -0.61190E-05 -0.82805E-05 2031 0.103E-02 498 F= -.24294656E+04 E0= -.24295502E+04 d E =-.993504E-03 curvature: -2.96 expect dE=-0.111E-01 dE for cont linesearch -0.203E-06 trial: gam= 0.99196 g(F)= 0.374E-02 g(S)= 0.000E+00 ort =-0.523E-04 (trialstep = 0.483E+00) search vector abs. value= 0.429E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946556417E+04 0.45337E-04 -0.70372E-01 1704 0.102E+00 0.215E-01 DAV: 2 -0.242946687647E+04 -0.13123E-02 -0.15983E-02 1995 0.140E-01 0.121E-01 DAV: 3 -0.242946679523E+04 0.81242E-04 -0.15267E-03 2130 0.358E-02 0.972E-02 DAV: 4 -0.242946670545E+04 0.89779E-04 -0.10572E-03 2247 0.265E-02 0.671E-02 DAV: 5 -0.242946670101E+04 0.44442E-05 -0.68371E-04 2166 0.249E-02 0.540E-02 DAV: 6 -0.242946666399E+04 0.37023E-04 -0.32078E-04 2076 0.150E-02 0.148E-02 DAV: 7 -0.242946666476E+04 -0.77364E-06 -0.30740E-05 1491 0.680E-03 499 F= -.24294667E+04 E0= -.24295508E+04 d E =-.104914E-02 trial-energy change: -0.001049 1 .order -0.001032 -0.001779 -0.000284 step: 0.5743(harm= 0.5743) dis= 0.00303 next Energy= -2429.466675 (dE=-0.106E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946664467E+04 0.19317E-04 -0.25575E-02 1716 0.195E-01 0.428E-02 DAV: 2 -0.242946669591E+04 -0.51242E-04 -0.61267E-04 2004 0.274E-02 0.227E-02 DAV: 3 -0.242946669226E+04 0.36532E-05 -0.48030E-05 1392 0.715E-03 500 F= -.24294667E+04 E0= -.24295508E+04 d E =-.107663E-02 curvature: -3.34 expect dE=-0.125E-01 dE for cont linesearch -0.168E-05 trial: gam= 0.94658 g(F)= 0.375E-02 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.501E+00) search vector abs. value= 0.425E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946652259E+04 0.17332E-03 -0.76304E-01 1704 0.106E+00 0.230E-01 DAV: 2 -0.242946793146E+04 -0.14089E-02 -0.17639E-02 1986 0.148E-01 0.133E-01 DAV: 3 -0.242946782926E+04 0.10220E-03 -0.22398E-03 2283 0.416E-02 0.111E-01 DAV: 4 -0.242946770506E+04 0.12420E-03 -0.12357E-03 2319 0.282E-02 0.691E-02 DAV: 5 -0.242946771663E+04 -0.11568E-04 -0.77218E-04 2139 0.256E-02 0.602E-02 DAV: 6 -0.242946766236E+04 0.54268E-04 -0.36831E-04 2103 0.168E-02 0.149E-02 DAV: 7 -0.242946766357E+04 -0.12113E-05 -0.36611E-05 1716 0.734E-03 501 F= -.24294677E+04 E0= -.24295515E+04 d E =-.971313E-03 trial-energy change: -0.000971 1 .order -0.001006 -0.001949 -0.000064 step: 0.5178(harm= 0.5178) dis= 0.00279 next Energy= -2429.467699 (dE=-0.101E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946766034E+04 0.20184E-05 -0.90166E-04 1788 0.369E-02 0.111E-02 DAV: 2 -0.242946766196E+04 -0.16193E-05 -0.31605E-05 1446 0.642E-03 502 F= -.24294677E+04 E0= -.24295514E+04 d E =-.969703E-03 curvature: -2.83 expect dE=-0.967E-02 dE for cont linesearch -0.509E-07 trial: gam= 0.90225 g(F)= 0.342E-02 g(S)= 0.000E+00 ort =-0.276E-04 (trialstep = 0.504E+00) search vector abs. value= 0.379E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946753401E+04 0.12633E-03 -0.67399E-01 1704 0.997E-01 0.214E-01 DAV: 2 -0.242946879708E+04 -0.12631E-02 -0.15580E-02 1995 0.139E-01 0.125E-01 DAV: 3 -0.242946872964E+04 0.67438E-04 -0.21109E-03 2319 0.394E-02 0.113E-01 DAV: 4 -0.242946860007E+04 0.12957E-03 -0.11550E-03 2328 0.264E-02 0.630E-02 DAV: 5 -0.242946860207E+04 -0.20002E-05 -0.55855E-04 2130 0.244E-02 0.474E-02 DAV: 6 -0.242946856711E+04 0.34962E-04 -0.29192E-04 2103 0.146E-02 0.140E-02 DAV: 7 -0.242946856582E+04 0.12896E-05 -0.22887E-05 1419 0.648E-03 503 F= -.24294686E+04 E0= -.24295529E+04 d E =-.903861E-03 trial-energy change: -0.000904 1 .order -0.000901 -0.001713 -0.000089 step: 0.5321(harm= 0.5321) dis= 0.00282 next Energy= -2429.468566 (dE=-0.904E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946856223E+04 0.48811E-05 -0.20867E-03 1752 0.558E-02 0.142E-02 DAV: 2 -0.242946856612E+04 -0.38928E-05 -0.60652E-05 1977 0.883E-03 504 F= -.24294686E+04 E0= -.24295530E+04 d E =-.904162E-03 curvature: -2.97 expect dE=-0.955E-02 dE for cont linesearch -0.381E-07 trial: gam= 0.88725 g(F)= 0.321E-02 g(S)= 0.000E+00 ort =-0.221E-04 (trialstep = 0.510E+00) search vector abs. value= 0.330E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946849308E+04 0.69154E-04 -0.59036E-01 1704 0.935E-01 0.204E-01 DAV: 2 -0.242946956663E+04 -0.10736E-02 -0.13214E-02 1986 0.129E-01 0.104E-01 DAV: 3 -0.242946946616E+04 0.10047E-03 -0.48565E-04 2121 0.272E-02 0.732E-02 DAV: 4 -0.242946947705E+04 -0.10894E-04 -0.85600E-04 2409 0.251E-02 0.814E-02 DAV: 5 -0.242946940642E+04 0.70632E-04 -0.59581E-04 2247 0.212E-02 0.226E-02 DAV: 6 -0.242946940932E+04 -0.28973E-05 -0.10764E-04 1923 0.979E-03 0.154E-02 DAV: 7 -0.242946940682E+04 0.24973E-05 -0.17944E-05 1104 0.533E-03 505 F= -.24294694E+04 E0= -.24295539E+04 d E =-.840697E-03 trial-energy change: -0.000841 1 .order -0.000830 -0.001629 -0.000031 step: 0.5199(harm= 0.5199) dis= 0.00267 next Energy= -2429.469397 (dE=-0.831E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946940597E+04 0.33457E-05 -0.24671E-04 1770 0.193E-02 0.765E-03 DAV: 2 -0.242946940635E+04 -0.37934E-06 -0.10434E-05 996 0.384E-03 506 F= -.24294694E+04 E0= -.24295539E+04 d E =-.840228E-03 curvature: -2.69 expect dE=-0.804E-02 dE for cont linesearch -0.224E-08 trial: gam= 0.91679 g(F)= 0.299E-02 g(S)= 0.000E+00 ort = 0.525E-05 (trialstep = 0.512E+00) search vector abs. value= 0.308E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242946938571E+04 0.20259E-04 -0.54654E-01 1704 0.900E-01 0.194E-01 DAV: 2 -0.242947037009E+04 -0.98438E-03 -0.12247E-02 1995 0.124E-01 0.101E-01 DAV: 3 -0.242947027728E+04 0.92807E-04 -0.61667E-04 2112 0.275E-02 0.701E-02 DAV: 4 -0.242947025502E+04 0.22265E-04 -0.69038E-04 2229 0.234E-02 0.598E-02 DAV: 5 -0.242947021556E+04 0.39457E-04 -0.42388E-04 2238 0.208E-02 0.314E-02 DAV: 6 -0.242947020791E+04 0.76530E-05 -0.14557E-04 1941 0.106E-02 0.153E-02 DAV: 7 -0.242947020477E+04 0.31354E-05 -0.19721E-05 1284 0.604E-03 507 F= -.24294702E+04 E0= -.24295540E+04 d E =-.798424E-03 trial-energy change: -0.000798 1 .order -0.000801 -0.001533 -0.000069 step: 0.5361(harm= 0.5361) dis= 0.00278 next Energy= -2429.470209 (dE=-0.803E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947020127E+04 0.66397E-05 -0.12513E-03 1770 0.434E-02 0.116E-02 DAV: 2 -0.242947020260E+04 -0.13349E-05 -0.33063E-05 1563 0.715E-03 508 F= -.24294702E+04 E0= -.24295539E+04 d E =-.796254E-03 curvature: -2.76 expect dE=-0.761E-02 dE for cont linesearch -0.416E-08 trial: gam= 0.90541 g(F)= 0.276E-02 g(S)= 0.000E+00 ort =-0.682E-05 (trialstep = 0.517E+00) search vector abs. value= 0.280E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947014662E+04 0.54645E-04 -0.51992E-01 1704 0.878E-01 0.198E-01 DAV: 2 -0.242947109144E+04 -0.94481E-03 -0.11793E-02 1995 0.121E-01 0.101E-01 DAV: 3 -0.242947101621E+04 0.75226E-04 -0.98319E-04 2157 0.296E-02 0.782E-02 DAV: 4 -0.242947096888E+04 0.47330E-04 -0.81204E-04 2202 0.234E-02 0.590E-02 DAV: 5 -0.242947095182E+04 0.17059E-04 -0.45663E-04 2112 0.205E-02 0.397E-02 DAV: 6 -0.242947093293E+04 0.18896E-04 -0.18038E-04 1986 0.114E-02 0.130E-02 DAV: 7 -0.242947093253E+04 0.39930E-06 -0.19606E-05 1194 0.566E-03 509 F= -.24294709E+04 E0= -.24295548E+04 d E =-.729923E-03 trial-energy change: -0.000730 1 .order -0.000727 -0.001424 -0.000029 step: 0.5276(harm= 0.5276) dis= 0.00260 next Energy= -2429.470930 (dE=-0.727E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947093190E+04 0.10256E-05 -0.24640E-04 1743 0.193E-02 0.742E-03 DAV: 2 -0.242947093235E+04 -0.45089E-06 -0.10135E-05 978 0.364E-03 510 F= -.24294709E+04 E0= -.24295548E+04 d E =-.729748E-03 curvature: -2.68 expect dE=-0.725E-02 dE for cont linesearch -0.663E-08 trial: gam= 0.96175 g(F)= 0.271E-02 g(S)= 0.000E+00 ort =-0.832E-05 (trialstep = 0.508E+00) search vector abs. value= 0.286E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947092694E+04 0.49586E-05 -0.48630E-01 1704 0.847E-01 0.178E-01 DAV: 2 -0.242947181227E+04 -0.88533E-03 -0.10852E-02 2004 0.116E-01 0.998E-02 DAV: 3 -0.242947176581E+04 0.46455E-04 -0.99754E-04 2283 0.299E-02 0.897E-02 DAV: 4 -0.242947169597E+04 0.69847E-04 -0.82364E-04 2310 0.226E-02 0.574E-02 DAV: 5 -0.242947166527E+04 0.30697E-04 -0.28400E-04 2058 0.205E-02 0.190E-02 DAV: 6 -0.242947166411E+04 0.11611E-05 -0.10059E-04 1986 0.101E-02 0.137E-02 DAV: 7 -0.242947166067E+04 0.34383E-05 -0.14624E-05 1113 0.546E-03 511 F= -.24294717E+04 E0= -.24295561E+04 d E =-.728318E-03 trial-energy change: -0.000728 1 .order -0.000736 -0.001372 -0.000100 step: 0.5483(harm= 0.5483) dis= 0.00275 next Energy= -2429.471673 (dE=-0.740E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947165748E+04 0.66272E-05 -0.30815E-03 1752 0.677E-02 0.156E-02 DAV: 2 -0.242947166289E+04 -0.54047E-05 -0.77910E-05 2058 0.101E-02 512 F= -.24294717E+04 E0= -.24295562E+04 d E =-.730534E-03 curvature: -2.90 expect dE=-0.792E-02 dE for cont linesearch -0.643E-07 trial: gam= 0.97582 g(F)= 0.273E-02 g(S)= 0.000E+00 ort =-0.252E-04 (trialstep = 0.493E+00) search vector abs. value= 0.299E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947164767E+04 0.98071E-05 -0.48011E-01 1704 0.842E-01 0.185E-01 DAV: 2 -0.242947252740E+04 -0.87972E-03 -0.10761E-02 1995 0.116E-01 0.101E-01 DAV: 3 -0.242947248941E+04 0.37989E-04 -0.10465E-03 2292 0.294E-02 0.935E-02 DAV: 4 -0.242947241140E+04 0.78008E-04 -0.81855E-04 2319 0.226E-02 0.570E-02 DAV: 5 -0.242947238866E+04 0.22739E-04 -0.29293E-04 2040 0.193E-02 0.163E-02 DAV: 6 -0.242947238877E+04 -0.11014E-06 -0.76851E-05 1743 0.907E-03 513 F= -.24294724E+04 E0= -.24295567E+04 d E =-.725884E-03 trial-energy change: -0.000726 1 .order -0.000705 -0.001334 -0.000077 step: 0.5235(harm= 0.5235) dis= 0.00259 next Energy= -2429.472371 (dE=-0.708E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947238609E+04 0.25695E-05 -0.18259E-03 1752 0.521E-02 0.162E-02 DAV: 2 -0.242947239029E+04 -0.41984E-05 -0.56126E-05 1869 0.850E-03 514 F= -.24294724E+04 E0= -.24295567E+04 d E =-.727403E-03 curvature: -2.89 expect dE=-0.735E-02 dE for cont linesearch -0.250E-06 trial: gam= 0.88050 g(F)= 0.254E-02 g(S)= 0.000E+00 ort = 0.508E-04 (trialstep = 0.499E+00) search vector abs. value= 0.258E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947239897E+04 -0.12875E-04 -0.43643E-01 1704 0.805E-01 0.175E-01 DAV: 2 -0.242947319172E+04 -0.79275E-03 -0.97115E-03 1995 0.111E-01 0.894E-02 DAV: 3 -0.242947311135E+04 0.80361E-04 -0.30496E-04 2094 0.230E-02 0.589E-02 DAV: 4 -0.242947312221E+04 -0.10853E-04 -0.62297E-04 2364 0.224E-02 0.689E-02 DAV: 5 -0.242947306698E+04 0.55227E-04 -0.46157E-04 2265 0.181E-02 0.214E-02 DAV: 6 -0.242947306719E+04 -0.20849E-06 -0.79862E-05 1707 0.879E-03 515 F= -.24294731E+04 E0= -.24295568E+04 d E =-.676900E-03 trial-energy change: -0.000677 1 .order -0.000679 -0.001292 -0.000066 step: 0.5264(harm= 0.5264) dis= 0.00249 next Energy= -2429.473071 (dE=-0.681E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947306295E+04 0.40348E-05 -0.12973E-03 1752 0.441E-02 0.150E-02 DAV: 2 -0.242947306433E+04 -0.13874E-05 -0.41665E-05 1752 0.782E-03 516 F= -.24294731E+04 E0= -.24295567E+04 d E =-.674044E-03 curvature: -2.63 expect dE=-0.617E-02 dE for cont linesearch -0.557E-07 trial: gam= 0.93659 g(F)= 0.235E-02 g(S)= 0.000E+00 ort = 0.234E-04 (trialstep = 0.505E+00) search vector abs. value= 0.250E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947305042E+04 0.12521E-04 -0.43238E-01 1704 0.799E-01 0.176E-01 DAV: 2 -0.242947385138E+04 -0.80095E-03 -0.98188E-03 1995 0.110E-01 0.922E-02 DAV: 3 -0.242947378971E+04 0.61670E-04 -0.68365E-04 2085 0.257E-02 0.664E-02 DAV: 4 -0.242947375440E+04 0.35310E-04 -0.52138E-04 2103 0.201E-02 0.491E-02 DAV: 5 -0.242947374190E+04 0.12503E-04 -0.33454E-04 2175 0.182E-02 0.363E-02 DAV: 6 -0.242947372806E+04 0.13838E-04 -0.15076E-04 1896 0.103E-02 0.126E-02 DAV: 7 -0.242947372747E+04 0.58621E-06 -0.15105E-05 1149 0.495E-03 517 F= -.24294737E+04 E0= -.24295577E+04 d E =-.663138E-03 trial-energy change: -0.000663 1 .order -0.000666 -0.001199 -0.000134 step: 0.5685(harm= 0.5685) dis= 0.00269 next Energy= -2429.473739 (dE=-0.675E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947372244E+04 0.56190E-05 -0.69232E-03 1716 0.101E-01 0.239E-02 DAV: 2 -0.242947373663E+04 -0.14196E-04 -0.17208E-04 2040 0.146E-02 0.121E-02 DAV: 3 -0.242947373536E+04 0.12747E-05 -0.13690E-05 1095 0.398E-03 518 F= -.24294737E+04 E0= -.24295578E+04 d E =-.671027E-03 curvature: -3.00 expect dE=-0.773E-02 dE for cont linesearch -0.133E-06 trial: gam= 1.06347 g(F)= 0.258E-02 g(S)= 0.000E+00 ort = 0.333E-04 (trialstep = 0.418E+00) search vector abs. value= 0.310E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947385795E+04 -0.12132E-03 -0.36319E-01 1704 0.732E-01 0.155E-01 DAV: 2 -0.242947451395E+04 -0.65600E-03 -0.82006E-03 1995 0.101E-01 0.877E-02 DAV: 3 -0.242947446116E+04 0.52784E-04 -0.76629E-04 2094 0.252E-02 0.643E-02 DAV: 4 -0.242947441452E+04 0.46641E-04 -0.41606E-04 2094 0.182E-02 0.390E-02 DAV: 5 -0.242947440074E+04 0.13782E-04 -0.16888E-04 2049 0.158E-02 0.152E-02 DAV: 6 -0.242947440034E+04 0.39546E-06 -0.56258E-05 1545 0.781E-03 519 F= -.24294744E+04 E0= -.24295589E+04 d E =-.664985E-03 trial-energy change: -0.000665 1 .order -0.000659 -0.001095 -0.000224 step: 0.5263(harm= 0.5263) dis= 0.00272 next Energy= -2429.474424 (dE=-0.688E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947439441E+04 0.63327E-05 -0.24307E-02 1716 0.189E-01 0.436E-02 DAV: 2 -0.242947444229E+04 -0.47888E-04 -0.59938E-04 2013 0.274E-02 0.237E-02 DAV: 3 -0.242947443897E+04 0.33226E-05 -0.71170E-05 1428 0.752E-03 520 F= -.24294744E+04 E0= -.24295591E+04 d E =-.703613E-03 curvature: -3.11 expect dE=-0.765E-02 dE for cont linesearch -0.544E-05 trial: gam= 0.82532 g(F)= 0.246E-02 g(S)= 0.000E+00 ort = 0.233E-03 (trialstep = 0.440E+00) search vector abs. value= 0.239E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947457619E+04 -0.13390E-03 -0.33147E-01 1704 0.700E-01 0.163E-01 DAV: 2 -0.242947517627E+04 -0.60007E-03 -0.76202E-03 2013 0.976E-02 0.850E-02 DAV: 3 -0.242947511864E+04 0.57628E-04 -0.65851E-04 2103 0.255E-02 0.626E-02 DAV: 4 -0.242947507892E+04 0.39721E-04 -0.45983E-04 2112 0.190E-02 0.411E-02 DAV: 5 -0.242947506930E+04 0.96184E-05 -0.23107E-04 2049 0.163E-02 0.262E-02 DAV: 6 -0.242947506228E+04 0.70165E-05 -0.86363E-05 1581 0.871E-03 521 F= -.24294751E+04 E0= -.24295593E+04 d E =-.623311E-03 trial-energy change: -0.000623 1 .order -0.000628 -0.001165 -0.000091 step: 0.4775(harm= 0.4775) dis= 0.00208 next Energy= -2429.475071 (dE=-0.632E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947506138E+04 0.79188E-05 -0.24638E-03 1734 0.606E-02 0.183E-02 DAV: 2 -0.242947506642E+04 -0.50385E-05 -0.74753E-05 1968 0.985E-03 522 F= -.24294751E+04 E0= -.24295593E+04 d E =-.627447E-03 curvature: -2.16 expect dE=-0.401E-02 dE for cont linesearch -0.168E-06 trial: gam= 0.79532 g(F)= 0.186E-02 g(S)= 0.000E+00 ort = 0.432E-04 (trialstep = 0.448E+00) search vector abs. value= 0.171E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947520703E+04 -0.14565E-03 -0.23989E-01 1704 0.596E-01 0.136E-01 DAV: 2 -0.242947563682E+04 -0.42979E-03 -0.54351E-03 2031 0.827E-02 0.681E-02 DAV: 3 -0.242947559501E+04 0.41807E-04 -0.35376E-04 2112 0.191E-02 0.483E-02 DAV: 4 -0.242947557795E+04 0.17060E-04 -0.32416E-04 2112 0.158E-02 0.361E-02 DAV: 5 -0.242947556350E+04 0.14455E-04 -0.17342E-04 2013 0.137E-02 0.223E-02 DAV: 6 -0.242947555893E+04 0.45725E-05 -0.64986E-05 1392 0.727E-03 523 F= -.24294756E+04 E0= -.24295594E+04 d E =-.492508E-03 trial-energy change: -0.000493 1 .order -0.000498 -0.000848 -0.000148 step: 0.5421(harm= 0.5421) dis= 0.00201 next Energy= -2429.475580 (dE=-0.513E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947555596E+04 0.75385E-05 -0.10791E-02 1716 0.127E-01 0.315E-02 DAV: 2 -0.242947557675E+04 -0.20793E-04 -0.26775E-04 2049 0.185E-02 0.148E-02 DAV: 3 -0.242947557441E+04 0.23473E-05 -0.19250E-05 1194 0.471E-03 524 F= -.24294756E+04 E0= -.24295593E+04 d E =-.507988E-03 curvature: -2.44 expect dE=-0.525E-02 dE for cont linesearch -0.713E-06 trial: gam= 1.04304 g(F)= 0.215E-02 g(S)= 0.000E+00 ort = 0.706E-04 (trialstep = 0.382E+00) search vector abs. value= 0.209E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947580148E+04 -0.22472E-03 -0.20448E-01 1704 0.548E-01 0.123E-01 DAV: 2 -0.242947617895E+04 -0.37748E-03 -0.47893E-03 2004 0.765E-02 0.680E-02 DAV: 3 -0.242947614858E+04 0.30370E-04 -0.51734E-04 2112 0.209E-02 0.529E-02 DAV: 4 -0.242947611723E+04 0.31351E-04 -0.29414E-04 2085 0.145E-02 0.318E-02 DAV: 5 -0.242947611721E+04 0.16880E-07 -0.17730E-04 2067 0.134E-02 0.306E-02 DAV: 6 -0.242947610633E+04 0.10886E-04 -0.87113E-05 1437 0.765E-03 0.828E-03 DAV: 7 -0.242947610644E+04 -0.11316E-06 -0.88023E-06 1149 0.416E-03 525 F= -.24294761E+04 E0= -.24295601E+04 d E =-.532034E-03 trial-energy change: -0.000532 1 .order -0.000540 -0.000848 -0.000231 step: 0.5247(harm= 0.5247) dis= 0.00218 next Energy= -2429.476158 (dE=-0.583E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947610384E+04 0.24848E-05 -0.28880E-02 1716 0.206E-01 0.466E-02 DAV: 2 -0.242947615964E+04 -0.55795E-04 -0.71435E-04 2031 0.294E-02 0.263E-02 DAV: 3 -0.242947615425E+04 0.53853E-05 -0.98272E-05 1509 0.876E-03 526 F= -.24294762E+04 E0= -.24295603E+04 d E =-.579846E-03 curvature: -2.46 expect dE=-0.492E-02 dE for cont linesearch -0.284E-05 trial: gam= 0.86311 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.155E-03 (trialstep = 0.410E+00) search vector abs. value= 0.178E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947637220E+04 -0.21256E-03 -0.20429E-01 1704 0.549E-01 0.127E-01 DAV: 2 -0.242947673738E+04 -0.36518E-03 -0.47262E-03 2022 0.766E-02 0.705E-02 DAV: 3 -0.242947670942E+04 0.27962E-04 -0.54317E-04 2193 0.225E-02 0.600E-02 DAV: 4 -0.242947667270E+04 0.36718E-04 -0.37774E-04 2229 0.161E-02 0.381E-02 DAV: 5 -0.242947667002E+04 0.26860E-05 -0.22828E-04 2076 0.144E-02 0.303E-02 DAV: 6 -0.242947665725E+04 0.12767E-04 -0.98918E-05 1473 0.880E-03 0.856E-03 DAV: 7 -0.242947665723E+04 0.15309E-07 -0.12013E-05 1122 0.448E-03 527 F= -.24294767E+04 E0= -.24295611E+04 d E =-.502979E-03 trial-energy change: -0.000503 1 .order -0.000527 -0.000876 -0.000179 step: 0.5157(harm= 0.5157) dis= 0.00196 next Energy= -2429.476705 (dE=-0.550E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947665682E+04 0.42541E-06 -0.13614E-02 1716 0.142E-01 0.331E-02 DAV: 2 -0.242947668369E+04 -0.26866E-04 -0.34016E-04 2040 0.204E-02 0.186E-02 DAV: 3 -0.242947668161E+04 0.20769E-05 -0.51428E-05 1311 0.654E-03 528 F= -.24294767E+04 E0= -.24295611E+04 d E =-.527359E-03 curvature: -2.15 expect dE=-0.404E-02 dE for cont linesearch -0.102E-05 trial: gam= 0.89699 g(F)= 0.188E-02 g(S)= 0.000E+00 ort = 0.920E-04 (trialstep = 0.431E+00) search vector abs. value= 0.164E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947683379E+04 -0.15010E-03 -0.21441E-01 1704 0.563E-01 0.130E-01 DAV: 2 -0.242947722162E+04 -0.38783E-03 -0.48878E-03 2022 0.783E-02 0.710E-02 DAV: 3 -0.242947720501E+04 0.16611E-04 -0.64205E-04 2310 0.218E-02 0.686E-02 DAV: 4 -0.242947715639E+04 0.48622E-04 -0.44112E-04 2184 0.163E-02 0.378E-02 DAV: 5 -0.242947714314E+04 0.13245E-04 -0.11531E-04 1995 0.141E-02 0.101E-02 DAV: 6 -0.242947714347E+04 -0.33119E-06 -0.36123E-05 1473 0.687E-03 529 F= -.24294771E+04 E0= -.24295612E+04 d E =-.461860E-03 trial-energy change: -0.000462 1 .order -0.000469 -0.000845 -0.000093 step: 0.4847(harm= 0.4847) dis= 0.00178 next Energy= -2429.477157 (dE=-0.475E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947714304E+04 0.10131E-06 -0.33362E-03 1734 0.703E-02 0.192E-02 DAV: 2 -0.242947714939E+04 -0.63514E-05 -0.90153E-05 2013 0.107E-02 530 F= -.24294771E+04 E0= -.24295611E+04 d E =-.467779E-03 curvature: -2.02 expect dE=-0.366E-02 dE for cont linesearch -0.110E-06 trial: gam= 0.86280 g(F)= 0.181E-02 g(S)= 0.000E+00 ort = 0.299E-04 (trialstep = 0.442E+00) search vector abs. value= 0.140E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947732591E+04 -0.18287E-03 -0.19260E-01 1704 0.534E-01 0.125E-01 DAV: 2 -0.242947767346E+04 -0.34755E-03 -0.44499E-03 2013 0.749E-02 0.636E-02 DAV: 3 -0.242947763499E+04 0.38468E-04 -0.30279E-04 2112 0.194E-02 0.451E-02 DAV: 4 -0.242947761684E+04 0.18159E-04 -0.25888E-04 2094 0.146E-02 0.318E-02 DAV: 5 -0.242947760486E+04 0.11975E-04 -0.13238E-04 1986 0.125E-02 0.161E-02 DAV: 6 -0.242947760326E+04 0.16029E-05 -0.46010E-05 1266 0.638E-03 531 F= -.24294776E+04 E0= -.24295614E+04 d E =-.453867E-03 trial-energy change: -0.000454 1 .order -0.000451 -0.000810 -0.000093 step: 0.4991(harm= 0.4991) dis= 0.00173 next Energy= -2429.477607 (dE=-0.457E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947760278E+04 0.20773E-05 -0.32583E-03 1734 0.696E-02 0.194E-02 DAV: 2 -0.242947760920E+04 -0.64191E-05 -0.90679E-05 2013 0.108E-02 532 F= -.24294776E+04 E0= -.24295614E+04 d E =-.459812E-03 curvature: -1.91 expect dE=-0.326E-02 dE for cont linesearch -0.190E-07 trial: gam= 0.89609 g(F)= 0.170E-02 g(S)= 0.000E+00 ort = 0.118E-04 (trialstep = 0.453E+00) search vector abs. value= 0.130E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947779980E+04 -0.19701E-03 -0.18133E-01 1704 0.517E-01 0.121E-01 DAV: 2 -0.242947814629E+04 -0.34649E-03 -0.44186E-03 2022 0.738E-02 0.745E-02 DAV: 3 -0.242947812901E+04 0.17281E-04 -0.88825E-04 2301 0.244E-02 0.699E-02 DAV: 4 -0.242947807111E+04 0.57901E-04 -0.42959E-04 2184 0.164E-02 0.353E-02 DAV: 5 -0.242947807319E+04 -0.20784E-05 -0.21052E-04 2040 0.138E-02 0.285E-02 DAV: 6 -0.242947805995E+04 0.13233E-04 -0.99834E-05 1590 0.914E-03 0.767E-03 DAV: 7 -0.242947805975E+04 0.20754E-06 -0.10715E-05 1086 0.422E-03 533 F= -.24294781E+04 E0= -.24295623E+04 d E =-.450543E-03 trial-energy change: -0.000451 1 .order -0.000448 -0.000777 -0.000118 step: 0.5344(harm= 0.5344) dis= 0.00179 next Energy= -2429.478067 (dE=-0.458E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947805963E+04 0.32649E-06 -0.58243E-03 1716 0.929E-02 0.227E-02 DAV: 2 -0.242947807126E+04 -0.11629E-04 -0.15325E-04 2058 0.139E-02 0.131E-02 DAV: 3 -0.242947807010E+04 0.11590E-05 -0.28102E-05 1149 0.474E-03 534 F= -.24294781E+04 E0= -.24295624E+04 d E =-.460894E-03 curvature: -2.03 expect dE=-0.353E-02 dE for cont linesearch -0.278E-06 trial: gam= 0.97008 g(F)= 0.174E-02 g(S)= 0.000E+00 ort = 0.422E-04 (trialstep = 0.434E+00) search vector abs. value= 0.141E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947824278E+04 -0.17152E-03 -0.18395E-01 1704 0.520E-01 0.122E-01 DAV: 2 -0.242947859317E+04 -0.35039E-03 -0.45692E-03 2022 0.747E-02 0.721E-02 DAV: 3 -0.242947855836E+04 0.34809E-04 -0.79501E-04 2103 0.235E-02 0.559E-02 DAV: 4 -0.242947851494E+04 0.43413E-04 -0.30681E-04 2013 0.153E-02 0.325E-02 DAV: 5 -0.242947851997E+04 -0.50261E-05 -0.21731E-04 2103 0.134E-02 0.358E-02 DAV: 6 -0.242947850399E+04 0.15977E-04 -0.11306E-04 1500 0.850E-03 0.791E-03 DAV: 7 -0.242947850467E+04 -0.67343E-06 -0.10228E-05 1104 0.424E-03 535 F= -.24294785E+04 E0= -.24295630E+04 d E =-.434570E-03 trial-energy change: -0.000435 1 .order -0.000444 -0.000774 -0.000114 step: 0.5093(harm= 0.5093) dis= 0.00174 next Energy= -2429.478524 (dE=-0.454E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947850431E+04 -0.31287E-06 -0.55285E-03 1716 0.904E-02 0.220E-02 DAV: 2 -0.242947851581E+04 -0.11505E-04 -0.14917E-04 2049 0.135E-02 0.132E-02 DAV: 3 -0.242947851446E+04 0.13510E-05 -0.29020E-05 1149 0.455E-03 536 F= -.24294785E+04 E0= -.24295630E+04 d E =-.444364E-03 curvature: -2.01 expect dE=-0.322E-02 dE for cont linesearch -0.312E-06 trial: gam= 0.86624 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.467E-04 (trialstep = 0.449E+00) search vector abs. value= 0.122E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947867026E+04 -0.15445E-03 -0.17712E-01 1704 0.511E-01 0.123E-01 DAV: 2 -0.242947900230E+04 -0.33204E-03 -0.44020E-03 2022 0.735E-02 0.706E-02 DAV: 3 -0.242947896561E+04 0.36688E-04 -0.77290E-04 2220 0.239E-02 0.558E-02 DAV: 4 -0.242947892318E+04 0.42430E-04 -0.30618E-04 2130 0.150E-02 0.304E-02 DAV: 5 -0.242947892715E+04 -0.39742E-05 -0.19020E-04 2049 0.133E-02 0.325E-02 DAV: 6 -0.242947891197E+04 0.15187E-04 -0.96131E-05 1500 0.878E-03 0.824E-03 DAV: 7 -0.242947891217E+04 -0.19942E-06 -0.10631E-05 1140 0.428E-03 537 F= -.24294789E+04 E0= -.24295630E+04 d E =-.397706E-03 trial-energy change: -0.000398 1 .order -0.000408 -0.000738 -0.000078 step: 0.5020(harm= 0.5020) dis= 0.00157 next Energy= -2429.478927 (dE=-0.412E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947891144E+04 0.52490E-06 -0.24705E-03 1734 0.606E-02 0.157E-02 DAV: 2 -0.242947891613E+04 -0.46917E-05 -0.70365E-05 2004 0.936E-03 538 F= -.24294789E+04 E0= -.24295629E+04 d E =-.401673E-03 curvature: -1.87 expect dE=-0.295E-02 dE for cont linesearch -0.241E-07 trial: gam= 0.94085 g(F)= 0.158E-02 g(S)= 0.000E+00 ort =-0.126E-04 (trialstep = 0.454E+00) search vector abs. value= 0.124E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947904248E+04 -0.13104E-03 -0.18054E-01 1704 0.516E-01 0.120E-01 DAV: 2 -0.242947937718E+04 -0.33470E-03 -0.41769E-03 2013 0.725E-02 0.621E-02 DAV: 3 -0.242947935344E+04 0.23742E-04 -0.36467E-04 2274 0.191E-02 0.551E-02 DAV: 4 -0.242947932907E+04 0.24364E-04 -0.34019E-04 2112 0.144E-02 0.375E-02 DAV: 5 -0.242947931698E+04 0.12090E-04 -0.12958E-04 1950 0.125E-02 0.135E-02 DAV: 6 -0.242947931586E+04 0.11253E-05 -0.42686E-05 1419 0.668E-03 539 F= -.24294793E+04 E0= -.24295632E+04 d E =-.399726E-03 trial-energy change: -0.000400 1 .order -0.000393 -0.000711 -0.000075 step: 0.5082(harm= 0.5082) dis= 0.00162 next Energy= -2429.479314 (dE=-0.398E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947931535E+04 0.16340E-05 -0.25800E-03 1734 0.617E-02 0.171E-02 DAV: 2 -0.242947932066E+04 -0.53085E-05 -0.70487E-05 1950 0.954E-03 540 F= -.24294793E+04 E0= -.24295632E+04 d E =-.404526E-03 curvature: -2.01 expect dE=-0.311E-02 dE for cont linesearch -0.180E-06 trial: gam= 0.90184 g(F)= 0.155E-02 g(S)= 0.000E+00 ort = 0.333E-04 (trialstep = 0.465E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947947516E+04 -0.15980E-03 -0.17595E-01 1704 0.508E-01 0.120E-01 DAV: 2 -0.242947979647E+04 -0.32132E-03 -0.40943E-03 2031 0.716E-02 0.607E-02 DAV: 3 -0.242947976778E+04 0.28689E-04 -0.30754E-04 2139 0.188E-02 0.490E-02 DAV: 4 -0.242947974867E+04 0.19113E-04 -0.29127E-04 2121 0.144E-02 0.364E-02 DAV: 5 -0.242947973765E+04 0.11021E-04 -0.16710E-04 2022 0.133E-02 0.218E-02 DAV: 6 -0.242947973170E+04 0.59508E-05 -0.64068E-05 1410 0.733E-03 541 F= -.24294797E+04 E0= -.24295641E+04 d E =-.411038E-03 trial-energy change: -0.000411 1 .order -0.000408 -0.000733 -0.000082 step: 0.5240(harm= 0.5240) dis= 0.00163 next Energy= -2429.479733 (dE=-0.413E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947973078E+04 0.68690E-05 -0.28630E-03 1734 0.650E-02 0.181E-02 DAV: 2 -0.242947973615E+04 -0.53687E-05 -0.80260E-05 2013 0.102E-02 542 F= -.24294797E+04 E0= -.24295642E+04 d E =-.415488E-03 curvature: -1.94 expect dE=-0.294E-02 dE for cont linesearch -0.436E-08 trial: gam= 0.97834 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.512E-05 (trialstep = 0.439E+00) search vector abs. value= 0.127E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242947987191E+04 -0.14113E-03 -0.17210E-01 1704 0.503E-01 0.114E-01 DAV: 2 -0.242948018876E+04 -0.31685E-03 -0.39692E-03 2013 0.700E-02 0.587E-02 DAV: 3 -0.242948015850E+04 0.30256E-04 -0.25255E-04 2112 0.169E-02 0.424E-02 DAV: 4 -0.242948014571E+04 0.12792E-04 -0.23216E-04 2022 0.132E-02 0.312E-02 DAV: 5 -0.242948013751E+04 0.82053E-05 -0.13232E-04 1977 0.119E-02 0.213E-02 DAV: 6 -0.242948013278E+04 0.47231E-05 -0.52616E-05 1203 0.636E-03 543 F= -.24294801E+04 E0= -.24295646E+04 d E =-.396635E-03 trial-energy change: -0.000397 1 .order -0.000395 -0.000665 -0.000125 step: 0.5400(harm= 0.5400) dis= 0.00169 next Energy= -2429.480146 (dE=-0.409E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948013111E+04 0.63949E-05 -0.92781E-03 1716 0.117E-01 0.286E-02 DAV: 2 -0.242948014979E+04 -0.18681E-04 -0.23141E-04 2031 0.170E-02 0.135E-02 DAV: 3 -0.242948014794E+04 0.18547E-05 -0.11878E-05 1104 0.417E-03 544 F= -.24294801E+04 E0= -.24295645E+04 d E =-.411790E-03 curvature: -2.26 expect dE=-0.369E-02 dE for cont linesearch -0.692E-06 trial: gam= 1.00957 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.623E-04 (trialstep = 0.396E+00) search vector abs. value= 0.147E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948032527E+04 -0.17547E-03 -0.16500E-01 1704 0.492E-01 0.112E-01 DAV: 2 -0.242948062071E+04 -0.29544E-03 -0.37550E-03 2013 0.685E-02 0.593E-02 DAV: 3 -0.242948060414E+04 0.16561E-04 -0.40365E-04 2229 0.187E-02 0.535E-02 DAV: 4 -0.242948057486E+04 0.29289E-04 -0.29100E-04 1905 0.141E-02 0.334E-02 DAV: 5 -0.242948056944E+04 0.54177E-05 -0.14917E-04 2004 0.125E-02 0.204E-02 DAV: 6 -0.242948056371E+04 0.57321E-05 -0.62537E-05 1338 0.695E-03 545 F= -.24294806E+04 E0= -.24295646E+04 d E =-.415769E-03 trial-energy change: -0.000416 1 .order -0.000418 -0.000671 -0.000164 step: 0.5248(harm= 0.5248) dis= 0.00171 next Energy= -2429.480592 (dE=-0.445E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948056519E+04 0.42503E-05 -0.17462E-02 1716 0.160E-01 0.385E-02 DAV: 2 -0.242948059901E+04 -0.33827E-04 -0.43154E-04 2040 0.233E-02 0.199E-02 DAV: 3 -0.242948059724E+04 0.17720E-05 -0.56658E-05 1365 0.695E-03 546 F= -.24294806E+04 E0= -.24295645E+04 d E =-.449305E-03 curvature: -2.28 expect dE=-0.363E-02 dE for cont linesearch -0.296E-05 trial: gam= 0.89387 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.138E-03 (trialstep = 0.422E+00) search vector abs. value= 0.136E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948073178E+04 -0.13277E-03 -0.17765E-01 1704 0.511E-01 0.120E-01 DAV: 2 -0.242948106540E+04 -0.33362E-03 -0.42177E-03 2004 0.721E-02 0.652E-02 DAV: 3 -0.242948104671E+04 0.18692E-04 -0.54379E-04 2220 0.209E-02 0.580E-02 DAV: 4 -0.242948100826E+04 0.38448E-04 -0.33816E-04 2103 0.153E-02 0.342E-02 DAV: 5 -0.242948100798E+04 0.28544E-06 -0.18402E-04 2049 0.134E-02 0.270E-02 DAV: 6 -0.242948099803E+04 0.99514E-05 -0.86100E-05 1509 0.775E-03 547 F= -.24294810E+04 E0= -.24295650E+04 d E =-.400785E-03 trial-energy change: -0.000401 1 .order -0.000413 -0.000725 -0.000101 step: 0.4904(harm= 0.4904) dis= 0.00155 next Energy= -2429.481019 (dE=-0.422E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948099904E+04 0.89394E-05 -0.47288E-03 1716 0.834E-02 0.219E-02 DAV: 2 -0.242948100935E+04 -0.10315E-04 -0.13039E-04 2004 0.126E-02 0.114E-02 DAV: 3 -0.242948100898E+04 0.37422E-06 -0.23155E-05 1086 0.418E-03 548 F= -.24294810E+04 E0= -.24295650E+04 d E =-.411738E-03 curvature: -1.94 expect dE=-0.272E-02 dE for cont linesearch -0.106E-05 trial: gam= 0.86468 g(F)= 0.140E-02 g(S)= 0.000E+00 ort = 0.863E-04 (trialstep = 0.436E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948113784E+04 -0.12849E-03 -0.15949E-01 1704 0.483E-01 0.111E-01 DAV: 2 -0.242948142826E+04 -0.29042E-03 -0.36366E-03 2031 0.675E-02 0.549E-02 DAV: 3 -0.242948139643E+04 0.31824E-04 -0.12985E-04 2085 0.146E-02 0.369E-02 DAV: 4 -0.242948139832E+04 -0.18813E-05 -0.20873E-04 2031 0.138E-02 0.406E-02 DAV: 5 -0.242948137818E+04 0.20137E-04 -0.15323E-04 1977 0.115E-02 0.141E-02 DAV: 6 -0.242948137745E+04 0.72803E-06 -0.37994E-05 1248 0.583E-03 549 F= -.24294814E+04 E0= -.24295658E+04 d E =-.368472E-03 trial-energy change: -0.000368 1 .order -0.000371 -0.000645 -0.000098 step: 0.5134(harm= 0.5134) dis= 0.00153 next Energy= -2429.481389 (dE=-0.380E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948137636E+04 0.18171E-05 -0.51075E-03 1716 0.865E-02 0.226E-02 DAV: 2 -0.242948138615E+04 -0.97869E-05 -0.12989E-04 2040 0.129E-02 0.101E-02 DAV: 3 -0.242948138456E+04 0.15873E-05 -0.47822E-06 1032 0.339E-03 550 F= -.24294814E+04 E0= -.24295659E+04 d E =-.375582E-03 curvature: -2.03 expect dE=-0.310E-02 dE for cont linesearch -0.195E-06 trial: gam= 1.01925 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.335E-04 (trialstep = 0.384E+00) search vector abs. value= 0.138E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948153524E+04 -0.14909E-03 -0.14847E-01 1704 0.465E-01 0.106E-01 DAV: 2 -0.242948182130E+04 -0.28606E-03 -0.35402E-03 2004 0.656E-02 0.600E-02 DAV: 3 -0.242948180890E+04 0.12399E-04 -0.53610E-04 2238 0.196E-02 0.555E-02 DAV: 4 -0.242948177280E+04 0.36097E-04 -0.29243E-04 1869 0.138E-02 0.304E-02 DAV: 5 -0.242948177363E+04 -0.83414E-06 -0.14878E-04 1986 0.121E-02 0.245E-02 DAV: 6 -0.242948176494E+04 0.86910E-05 -0.71849E-05 1401 0.737E-03 551 F= -.24294818E+04 E0= -.24295662E+04 d E =-.380380E-03 trial-energy change: -0.000380 1 .order -0.000380 -0.000599 -0.000162 step: 0.5260(harm= 0.5260) dis= 0.00171 next Energy= -2429.481795 (dE=-0.410E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948176069E+04 0.12941E-04 -0.20362E-02 1704 0.172E-01 0.412E-02 DAV: 2 -0.242948180247E+04 -0.41779E-04 -0.50766E-04 2022 0.250E-02 0.217E-02 DAV: 3 -0.242948180082E+04 0.16550E-05 -0.67739E-05 1419 0.737E-03 552 F= -.24294818E+04 E0= -.24295662E+04 d E =-.416254E-03 curvature: -2.32 expect dE=-0.385E-02 dE for cont linesearch -0.202E-05 trial: gam= 0.97838 g(F)= 0.166E-02 g(S)= 0.000E+00 ort = 0.109E-03 (trialstep = 0.377E+00) search vector abs. value= 0.150E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948197676E+04 -0.17429E-03 -0.16097E-01 1704 0.486E-01 0.113E-01 DAV: 2 -0.242948227140E+04 -0.29464E-03 -0.38174E-03 2004 0.684E-02 0.643E-02 DAV: 3 -0.242948224672E+04 0.24678E-04 -0.57603E-04 2130 0.212E-02 0.528E-02 DAV: 4 -0.242948221249E+04 0.34234E-04 -0.28625E-04 1950 0.141E-02 0.315E-02 DAV: 5 -0.242948221331E+04 -0.82256E-06 -0.16774E-04 1950 0.127E-02 0.292E-02 DAV: 6 -0.242948220188E+04 0.11436E-04 -0.86750E-05 1401 0.825E-03 0.769E-03 DAV: 7 -0.242948220221E+04 -0.33088E-06 -0.11470E-05 1041 0.384E-03 553 F= -.24294822E+04 E0= -.24295662E+04 d E =-.401390E-03 trial-energy change: -0.000401 1 .order -0.000421 -0.000666 -0.000175 step: 0.5119(harm= 0.5119) dis= 0.00178 next Energy= -2429.482253 (dE=-0.452E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948220051E+04 0.13616E-05 -0.20649E-02 1716 0.174E-01 0.406E-02 DAV: 2 -0.242948224213E+04 -0.41612E-04 -0.52965E-04 2031 0.253E-02 0.241E-02 DAV: 3 -0.242948223849E+04 0.36392E-05 -0.98280E-05 1437 0.850E-03 554 F= -.24294822E+04 E0= -.24295662E+04 d E =-.437670E-03 curvature: -2.18 expect dE=-0.353E-02 dE for cont linesearch -0.254E-05 trial: gam= 0.89482 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.404E+00) search vector abs. value= 0.139E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948239125E+04 -0.14913E-03 -0.17321E-01 1704 0.503E-01 0.120E-01 DAV: 2 -0.242948271158E+04 -0.32032E-03 -0.41112E-03 2022 0.706E-02 0.637E-02 DAV: 3 -0.242948268140E+04 0.30179E-04 -0.50191E-04 2103 0.205E-02 0.486E-02 DAV: 4 -0.242948265049E+04 0.30906E-04 -0.25862E-04 2058 0.135E-02 0.274E-02 DAV: 5 -0.242948264432E+04 0.61707E-05 -0.88172E-05 1959 0.120E-02 555 F= -.24294826E+04 E0= -.24295667E+04 d E =-.405837E-03 trial-energy change: -0.000406 1 .order -0.000411 -0.000703 -0.000120 step: 0.4876(harm= 0.4876) dis= 0.00167 next Energy= -2429.482662 (dE=-0.424E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948264662E+04 0.38748E-05 -0.74551E-03 1716 0.104E-01 0.279E-02 DAV: 2 -0.242948266164E+04 -0.15019E-04 -0.19951E-04 2040 0.156E-02 0.152E-02 DAV: 3 -0.242948266159E+04 0.44078E-07 -0.47884E-05 1221 0.572E-03 556 F= -.24294827E+04 E0= -.24295667E+04 d E =-.423108E-03 curvature: -1.95 expect dE=-0.295E-02 dE for cont linesearch -0.177E-05 trial: gam= 0.86932 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.112E-03 (trialstep = 0.421E+00) search vector abs. value= 0.122E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948278449E+04 -0.12285E-03 -0.16510E-01 1704 0.492E-01 0.116E-01 DAV: 2 -0.242948310475E+04 -0.32026E-03 -0.41583E-03 2022 0.706E-02 0.697E-02 DAV: 3 -0.242948308797E+04 0.16779E-04 -0.86424E-04 2346 0.220E-02 0.659E-02 DAV: 4 -0.242948303937E+04 0.48603E-04 -0.36712E-04 2094 0.144E-02 0.313E-02 DAV: 5 -0.242948304082E+04 -0.14539E-05 -0.14726E-04 2004 0.129E-02 0.243E-02 DAV: 6 -0.242948303087E+04 0.99504E-05 -0.81565E-05 1527 0.799E-03 557 F= -.24294830E+04 E0= -.24295675E+04 d E =-.369279E-03 trial-energy change: -0.000369 1 .order -0.000381 -0.000677 -0.000084 step: 0.4806(harm= 0.4806) dis= 0.00156 next Energy= -2429.483048 (dE=-0.387E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948303052E+04 0.10303E-04 -0.33542E-03 1716 0.702E-02 0.193E-02 DAV: 2 -0.242948303719E+04 -0.66708E-05 -0.99117E-05 2004 0.110E-02 558 F= -.24294830E+04 E0= -.24295676E+04 d E =-.375597E-03 curvature: -1.82 expect dE=-0.267E-02 dE for cont linesearch -0.512E-10 trial: gam= 0.91603 g(F)= 0.146E-02 g(S)= 0.000E+00 ort =-0.585E-06 (trialstep = 0.433E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948313649E+04 -0.10597E-03 -0.17234E-01 1704 0.501E-01 0.118E-01 DAV: 2 -0.242948346407E+04 -0.32758E-03 -0.40537E-03 2022 0.703E-02 0.621E-02 DAV: 3 -0.242948345314E+04 0.10926E-04 -0.54973E-04 2301 0.200E-02 0.635E-02 DAV: 4 -0.242948341022E+04 0.42921E-04 -0.34551E-04 2040 0.144E-02 0.312E-02 DAV: 5 -0.242948340212E+04 0.81012E-05 -0.85373E-05 1950 0.122E-02 559 F= -.24294834E+04 E0= -.24295678E+04 d E =-.364930E-03 trial-energy change: -0.000365 1 .order -0.000353 -0.000633 -0.000073 step: 0.4891(harm= 0.4891) dis= 0.00159 next Energy= -2429.483395 (dE=-0.358E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948340546E+04 0.47598E-05 -0.29867E-03 1734 0.661E-02 0.184E-02 DAV: 2 -0.242948341103E+04 -0.55670E-05 -0.79457E-05 1995 0.101E-02 560 F= -.24294834E+04 E0= -.24295678E+04 d E =-.373838E-03 curvature: -1.96 expect dE=-0.286E-02 dE for cont linesearch -0.106E-05 trial: gam= 0.87774 g(F)= 0.146E-02 g(S)= 0.000E+00 ort = 0.798E-04 (trialstep = 0.444E+00) search vector abs. value= 0.106E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948355096E+04 -0.14550E-03 -0.16486E-01 1704 0.491E-01 0.112E-01 DAV: 2 -0.242948385881E+04 -0.30785E-03 -0.39313E-03 2022 0.696E-02 0.589E-02 DAV: 3 -0.242948383056E+04 0.28256E-04 -0.37751E-04 2130 0.177E-02 0.440E-02 DAV: 4 -0.242948380971E+04 0.20849E-04 -0.23927E-04 1851 0.130E-02 0.286E-02 DAV: 5 -0.242948380213E+04 0.75766E-05 -0.99371E-05 1959 0.115E-02 561 F= -.24294838E+04 E0= -.24295679E+04 d E =-.391103E-03 trial-energy change: -0.000391 1 .order -0.000382 -0.000680 -0.000084 step: 0.5067(harm= 0.5067) dis= 0.00160 next Energy= -2429.483799 (dE=-0.388E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948380243E+04 0.72776E-05 -0.33322E-03 1734 0.697E-02 0.196E-02 DAV: 2 -0.242948380890E+04 -0.64676E-05 -0.99494E-05 2004 0.113E-02 562 F= -.24294838E+04 E0= -.24295679E+04 d E =-.397869E-03 curvature: -1.76 expect dE=-0.221E-02 dE for cont linesearch -0.404E-06 trial: gam= 0.86845 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.494E-04 (trialstep = 0.457E+00) search vector abs. value= 0.935E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948390978E+04 -0.10735E-03 -0.15344E-01 1704 0.471E-01 0.112E-01 DAV: 2 -0.242948419844E+04 -0.28866E-03 -0.36485E-03 2013 0.666E-02 0.583E-02 DAV: 3 -0.242948418025E+04 0.18193E-04 -0.42938E-04 2184 0.187E-02 0.506E-02 DAV: 4 -0.242948415163E+04 0.28620E-04 -0.27837E-04 1842 0.139E-02 0.320E-02 DAV: 5 -0.242948414934E+04 0.22916E-05 -0.15655E-04 2031 0.123E-02 0.247E-02 DAV: 6 -0.242948414118E+04 0.81608E-05 -0.70274E-05 1410 0.716E-03 563 F= -.24294841E+04 E0= -.24295684E+04 d E =-.332277E-03 trial-energy change: -0.000332 1 .order -0.000330 -0.000593 -0.000067 step: 0.5146(harm= 0.5146) dis= 0.00158 next Energy= -2429.484143 (dE=-0.334E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948414135E+04 0.79827E-05 -0.25137E-03 1716 0.604E-02 0.168E-02 DAV: 2 -0.242948414668E+04 -0.53207E-05 -0.68870E-05 1914 0.925E-03 564 F= -.24294841E+04 E0= -.24295684E+04 d E =-.337776E-03 curvature: -1.85 expect dE=-0.242E-02 dE for cont linesearch -0.971E-07 trial: gam= 1.00746 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.221E-04 (trialstep = 0.404E+00) search vector abs. value= 0.108E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948428342E+04 -0.14206E-03 -0.13767E-01 1704 0.447E-01 0.995E-02 DAV: 2 -0.242948454962E+04 -0.26621E-03 -0.33199E-03 2004 0.630E-02 0.621E-02 DAV: 3 -0.242948453888E+04 0.10737E-04 -0.63111E-04 2310 0.203E-02 0.597E-02 DAV: 4 -0.242948449641E+04 0.42477E-04 -0.27439E-04 1797 0.132E-02 0.273E-02 DAV: 5 -0.242948449656E+04 -0.15255E-06 -0.10862E-04 1950 0.116E-02 0.187E-02 DAV: 6 -0.242948449093E+04 0.56295E-05 -0.52697E-05 1365 0.690E-03 565 F= -.24294845E+04 E0= -.24295690E+04 d E =-.344254E-03 trial-energy change: -0.000344 1 .order -0.000340 -0.000537 -0.000143 step: 0.5507(harm= 0.5507) dis= 0.00185 next Energy= -2429.484513 (dE=-0.366E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948448911E+04 0.74464E-05 -0.18334E-02 1704 0.163E-01 0.381E-02 DAV: 2 -0.242948452666E+04 -0.37544E-04 -0.46908E-04 2031 0.237E-02 0.230E-02 DAV: 3 -0.242948452559E+04 0.10631E-05 -0.94957E-05 1464 0.787E-03 566 F= -.24294845E+04 E0= -.24295691E+04 d E =-.378918E-03 curvature: -2.25 expect dE=-0.332E-02 dE for cont linesearch -0.297E-05 trial: gam= 1.02248 g(F)= 0.148E-02 g(S)= 0.000E+00 ort = 0.120E-03 (trialstep = 0.360E+00) search vector abs. value= 0.131E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948468339E+04 -0.15673E-03 -0.13531E-01 1704 0.442E-01 0.105E-01 DAV: 2 -0.242948496270E+04 -0.27931E-03 -0.35468E-03 2013 0.645E-02 0.758E-02 DAV: 3 -0.242948493175E+04 0.30945E-04 -0.95273E-04 2301 0.240E-02 0.649E-02 DAV: 4 -0.242948488107E+04 0.50686E-04 -0.28717E-04 2058 0.137E-02 0.273E-02 DAV: 5 -0.242948488444E+04 -0.33782E-05 -0.14248E-04 1941 0.116E-02 0.222E-02 DAV: 6 -0.242948487644E+04 0.80062E-05 -0.67001E-05 1383 0.741E-03 567 F= -.24294849E+04 E0= -.24295693E+04 d E =-.350845E-03 trial-energy change: -0.000351 1 .order -0.000368 -0.000576 -0.000160 step: 0.4981(harm= 0.4981) dis= 0.00185 next Energy= -2429.484925 (dE=-0.399E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948487633E+04 0.81151E-05 -0.20165E-02 1704 0.171E-01 0.419E-02 DAV: 2 -0.242948492204E+04 -0.45706E-04 -0.56335E-04 2031 0.257E-02 0.299E-02 DAV: 3 -0.242948491692E+04 0.51162E-05 -0.15423E-04 1563 0.978E-03 0.251E-02 DAV: 4 -0.242948490913E+04 0.77909E-05 -0.42521E-05 1104 0.544E-03 568 F= -.24294849E+04 E0= -.24295692E+04 d E =-.383534E-03 curvature: -2.03 expect dE=-0.294E-02 dE for cont linesearch -0.197E-05 trial: gam= 0.92564 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.387E+00) search vector abs. value= 0.128E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948503365E+04 -0.11673E-03 -0.15427E-01 1704 0.474E-01 0.103E-01 DAV: 2 -0.242948531602E+04 -0.28236E-03 -0.34836E-03 2013 0.656E-02 0.524E-02 DAV: 3 -0.242948529090E+04 0.25116E-04 -0.16993E-04 2148 0.143E-02 0.377E-02 DAV: 4 -0.242948528919E+04 0.17063E-05 -0.23783E-04 1833 0.120E-02 0.385E-02 DAV: 5 -0.242948527345E+04 0.15746E-04 -0.12562E-04 1833 0.113E-02 0.128E-02 DAV: 6 -0.242948527277E+04 0.68126E-06 -0.35108E-05 1329 0.597E-03 569 F= -.24294853E+04 E0= -.24295693E+04 d E =-.363639E-03 trial-energy change: -0.000364 1 .order -0.000373 -0.000601 -0.000145 step: 0.5111(harm= 0.5111) dis= 0.00192 next Energy= -2429.485305 (dE=-0.396E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948527007E+04 0.33832E-05 -0.15854E-02 1704 0.152E-01 0.352E-02 DAV: 2 -0.242948530111E+04 -0.31041E-04 -0.38551E-04 2031 0.218E-02 0.173E-02 DAV: 3 -0.242948529879E+04 0.23173E-05 -0.32446E-05 1275 0.545E-03 570 F= -.24294853E+04 E0= -.24295693E+04 d E =-.389661E-03 curvature: -2.12 expect dE=-0.329E-02 dE for cont linesearch -0.116E-05 trial: gam= 0.97375 g(F)= 0.155E-02 g(S)= 0.000E+00 ort = 0.839E-04 (trialstep = 0.381E+00) search vector abs. value= 0.139E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948542406E+04 -0.12295E-03 -0.16436E-01 1704 0.487E-01 0.115E-01 DAV: 2 -0.242948575445E+04 -0.33039E-03 -0.41104E-03 2004 0.697E-02 0.735E-02 DAV: 3 -0.242948573850E+04 0.15952E-04 -0.91012E-04 2310 0.240E-02 0.702E-02 DAV: 4 -0.242948567911E+04 0.59380E-04 -0.39401E-04 2139 0.151E-02 0.311E-02 DAV: 5 -0.242948568327E+04 -0.41511E-05 -0.18225E-04 1959 0.125E-02 0.256E-02 DAV: 6 -0.242948567286E+04 0.10404E-04 -0.85116E-05 1491 0.812E-03 0.683E-03 DAV: 7 -0.242948567310E+04 -0.23765E-06 -0.83209E-06 1023 0.340E-03 571 F= -.24294857E+04 E0= -.24295698E+04 d E =-.374310E-03 trial-energy change: -0.000374 1 .order -0.000384 -0.000622 -0.000147 step: 0.4982(harm= 0.4982) dis= 0.00201 next Energy= -2429.485706 (dE=-0.407E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948566913E+04 0.37274E-05 -0.15668E-02 1716 0.151E-01 0.364E-02 DAV: 2 -0.242948570440E+04 -0.35264E-04 -0.43041E-04 2040 0.223E-02 0.253E-02 DAV: 3 -0.242948570098E+04 0.34204E-05 -0.11208E-04 1482 0.821E-03 0.219E-02 DAV: 4 -0.242948569497E+04 0.60063E-05 -0.34818E-05 1086 0.483E-03 572 F= -.24294857E+04 E0= -.24295699E+04 d E =-.396182E-03 curvature: -2.12 expect dE=-0.338E-02 dE for cont linesearch -0.673E-06 trial: gam= 0.96760 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.664E-04 (trialstep = 0.381E+00) search vector abs. value= 0.147E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948581941E+04 -0.11843E-03 -0.17334E-01 1704 0.500E-01 0.108E-01 DAV: 2 -0.242948615004E+04 -0.33063E-03 -0.41467E-03 2004 0.706E-02 0.625E-02 DAV: 3 -0.242948612379E+04 0.26257E-04 -0.59111E-04 2112 0.199E-02 0.487E-02 DAV: 4 -0.242948609053E+04 0.33258E-04 -0.21837E-04 1806 0.132E-02 0.278E-02 DAV: 5 -0.242948609412E+04 -0.35923E-05 -0.17063E-04 2058 0.123E-02 0.325E-02 DAV: 6 -0.242948608149E+04 0.12628E-04 -0.94501E-05 1455 0.778E-03 0.761E-03 DAV: 7 -0.242948608213E+04 -0.63774E-06 -0.90108E-06 1104 0.372E-03 573 F= -.24294861E+04 E0= -.24295706E+04 d E =-.387159E-03 trial-energy change: -0.000387 1 .order -0.000399 -0.000634 -0.000165 step: 0.5154(harm= 0.5154) dis= 0.00218 next Energy= -2429.486123 (dE=-0.428E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948607585E+04 0.56434E-05 -0.21540E-02 1704 0.177E-01 0.393E-02 DAV: 2 -0.242948612000E+04 -0.44151E-04 -0.56646E-04 2049 0.258E-02 0.244E-02 DAV: 3 -0.242948611432E+04 0.56780E-05 -0.99838E-05 1455 0.796E-03 574 F= -.24294861E+04 E0= -.24295708E+04 d E =-.419351E-03 curvature: -2.29 expect dE=-0.381E-02 dE for cont linesearch -0.243E-05 trial: gam= 0.92862 g(F)= 0.166E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.408E+00) search vector abs. value= 0.146E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948622389E+04 -0.10389E-03 -0.20202E-01 1704 0.540E-01 0.127E-01 DAV: 2 -0.242948662542E+04 -0.40154E-03 -0.52410E-03 2022 0.785E-02 0.851E-02 DAV: 3 -0.242948658508E+04 0.40346E-04 -0.12644E-03 2337 0.270E-02 0.717E-02 DAV: 4 -0.242948652576E+04 0.59319E-04 -0.42418E-04 2247 0.161E-02 0.348E-02 DAV: 5 -0.242948653088E+04 -0.51192E-05 -0.22344E-04 1995 0.139E-02 0.306E-02 DAV: 6 -0.242948651599E+04 0.14887E-04 -0.10826E-04 1671 0.933E-03 0.714E-03 DAV: 7 -0.242948651626E+04 -0.26774E-06 -0.92933E-06 1032 0.397E-03 575 F= -.24294865E+04 E0= -.24295709E+04 d E =-.401934E-03 trial-energy change: -0.000402 1 .order -0.000420 -0.000727 -0.000113 step: 0.4831(harm= 0.4831) dis= 0.00204 next Energy= -2429.486545 (dE=-0.430E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948651492E+04 0.10636E-05 -0.68827E-03 1716 0.999E-02 0.242E-02 DAV: 2 -0.242948652986E+04 -0.14940E-04 -0.19383E-04 2040 0.150E-02 0.154E-02 DAV: 3 -0.242948652812E+04 0.17408E-05 -0.43307E-05 1158 0.515E-03 576 F= -.24294865E+04 E0= -.24295708E+04 d E =-.413802E-03 curvature: -1.98 expect dE=-0.297E-02 dE for cont linesearch -0.105E-05 trial: gam= 0.84906 g(F)= 0.150E-02 g(S)= 0.000E+00 ort = 0.881E-04 (trialstep = 0.423E+00) search vector abs. value= 0.122E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948663409E+04 -0.10422E-03 -0.17451E-01 1704 0.503E-01 0.111E-01 DAV: 2 -0.242948694884E+04 -0.31475E-03 -0.39528E-03 2013 0.703E-02 0.577E-02 DAV: 3 -0.242948692506E+04 0.23777E-04 -0.28945E-04 2202 0.174E-02 0.496E-02 DAV: 4 -0.242948690700E+04 0.18064E-04 -0.28749E-04 1824 0.135E-02 0.367E-02 DAV: 5 -0.242948689014E+04 0.16858E-04 -0.10638E-04 1923 0.123E-02 0.794E-03 DAV: 6 -0.242948689080E+04 -0.66716E-06 -0.22236E-05 1356 0.617E-03 577 F= -.24294869E+04 E0= -.24295709E+04 d E =-.362681E-03 trial-energy change: -0.000363 1 .order -0.000370 -0.000665 -0.000076 step: 0.4775(harm= 0.4775) dis= 0.00188 next Energy= -2429.486903 (dE=-0.375E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948689095E+04 -0.80946E-06 -0.29073E-03 1716 0.649E-02 0.168E-02 DAV: 2 -0.242948689637E+04 -0.54237E-05 -0.76352E-05 1995 0.985E-03 578 F= -.24294869E+04 E0= -.24295708E+04 d E =-.368247E-03 curvature: -1.85 expect dE=-0.264E-02 dE for cont linesearch -0.130E-06 trial: gam= 0.88419 g(F)= 0.143E-02 g(S)= 0.000E+00 ort = 0.292E-04 (trialstep = 0.434E+00) search vector abs. value= 0.110E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948697054E+04 -0.79596E-04 -0.17212E-01 1704 0.499E-01 0.118E-01 DAV: 2 -0.242948730361E+04 -0.33307E-03 -0.41210E-03 2031 0.705E-02 0.593E-02 DAV: 3 -0.242948727941E+04 0.24199E-04 -0.38783E-04 2211 0.181E-02 0.494E-02 DAV: 4 -0.242948725565E+04 0.23759E-04 -0.30111E-04 1968 0.134E-02 0.336E-02 DAV: 5 -0.242948725252E+04 0.31305E-05 -0.15881E-04 1995 0.123E-02 0.235E-02 DAV: 6 -0.242948724467E+04 0.78500E-05 -0.73507E-05 1491 0.732E-03 579 F= -.24294872E+04 E0= -.24295714E+04 d E =-.348302E-03 trial-energy change: -0.000348 1 .order -0.000345 -0.000631 -0.000059 step: 0.4789(harm= 0.4789) dis= 0.00187 next Energy= -2429.487244 (dE=-0.348E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948724432E+04 0.82025E-05 -0.18755E-03 1716 0.522E-02 0.152E-02 DAV: 2 -0.242948724843E+04 -0.41111E-05 -0.53961E-05 1806 0.820E-03 580 F= -.24294872E+04 E0= -.24295714E+04 d E =-.352061E-03 curvature: -1.81 expect dE=-0.245E-02 dE for cont linesearch -0.521E-07 trial: gam= 0.87541 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.178E-04 (trialstep = 0.443E+00) search vector abs. value= 0.981E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948734326E+04 -0.98936E-04 -0.15988E-01 1704 0.482E-01 0.111E-01 DAV: 2 -0.242948764225E+04 -0.29900E-03 -0.37052E-03 2004 0.677E-02 0.539E-02 DAV: 3 -0.242948761450E+04 0.27758E-04 -0.20653E-04 2184 0.161E-02 0.422E-02 DAV: 4 -0.242948760721E+04 0.72895E-05 -0.27905E-04 1878 0.131E-02 0.387E-02 DAV: 5 -0.242948758947E+04 0.17739E-04 -0.11945E-04 1950 0.117E-02 0.114E-02 DAV: 6 -0.242948758940E+04 0.64625E-07 -0.34519E-05 1374 0.622E-03 581 F= -.24294876E+04 E0= -.24295720E+04 d E =-.340972E-03 trial-energy change: -0.000341 1 .order -0.000336 -0.000605 -0.000067 step: 0.4978(harm= 0.4978) dis= 0.00189 next Energy= -2429.487588 (dE=-0.340E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948758842E+04 0.10440E-05 -0.24846E-03 1716 0.602E-02 0.164E-02 DAV: 2 -0.242948759313E+04 -0.47054E-05 -0.66260E-05 1977 0.922E-03 582 F= -.24294876E+04 E0= -.24295721E+04 d E =-.344699E-03 curvature: -1.79 expect dE=-0.230E-02 dE for cont linesearch -0.723E-07 trial: gam= 0.92344 g(F)= 0.129E-02 g(S)= 0.000E+00 ort = 0.199E-04 (trialstep = 0.454E+00) search vector abs. value= 0.969E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948769075E+04 -0.10233E-03 -0.16258E-01 1704 0.484E-01 0.111E-01 DAV: 2 -0.242948800936E+04 -0.31861E-03 -0.39266E-03 2022 0.688E-02 0.677E-02 DAV: 3 -0.242948800317E+04 0.61954E-05 -0.77642E-04 2319 0.221E-02 0.684E-02 DAV: 4 -0.242948794599E+04 0.57173E-04 -0.35022E-04 2004 0.145E-02 0.285E-02 DAV: 5 -0.242948794467E+04 0.13261E-05 -0.10608E-04 1977 0.121E-02 0.138E-02 DAV: 6 -0.242948794252E+04 0.21467E-05 -0.40577E-05 1284 0.609E-03 583 F= -.24294879E+04 E0= -.24295722E+04 d E =-.349392E-03 trial-energy change: -0.000349 1 .order -0.000338 -0.000592 -0.000084 step: 0.5291(harm= 0.5291) dis= 0.00201 next Energy= -2429.487938 (dE=-0.345E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948794380E+04 0.86584E-06 -0.45268E-03 1716 0.809E-02 0.211E-02 DAV: 2 -0.242948795372E+04 -0.99163E-05 -0.12192E-04 2031 0.122E-02 0.121E-02 DAV: 3 -0.242948795386E+04 -0.13949E-06 -0.27016E-05 1041 0.427E-03 584 F= -.24294880E+04 E0= -.24295722E+04 d E =-.360728E-03 curvature: -1.96 expect dE=-0.261E-02 dE for cont linesearch -0.208E-05 trial: gam= 0.94898 g(F)= 0.133E-02 g(S)= 0.000E+00 ort = 0.101E-03 (trialstep = 0.443E+00) search vector abs. value= 0.102E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948805292E+04 -0.99202E-04 -0.16684E-01 1704 0.492E-01 0.116E-01 DAV: 2 -0.242948839704E+04 -0.34412E-03 -0.44264E-03 2022 0.726E-02 0.788E-02 DAV: 3 -0.242948836517E+04 0.31874E-04 -0.11408E-03 2310 0.264E-02 0.685E-02 DAV: 4 -0.242948830516E+04 0.60007E-04 -0.35155E-04 2058 0.157E-02 0.304E-02 DAV: 5 -0.242948830713E+04 -0.19645E-05 -0.17292E-04 1995 0.132E-02 0.259E-02 DAV: 6 -0.242948829658E+04 0.10544E-04 -0.87739E-05 1500 0.845E-03 0.719E-03 DAV: 7 -0.242948829654E+04 0.38024E-07 -0.89452E-06 1032 0.390E-03 585 F= -.24294883E+04 E0= -.24295723E+04 d E =-.342685E-03 trial-energy change: -0.000343 1 .order -0.000354 -0.000632 -0.000076 step: 0.5041(harm= 0.5041) dis= 0.00201 next Energy= -2429.488313 (dE=-0.359E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948829498E+04 0.15970E-05 -0.31407E-03 1734 0.678E-02 0.169E-02 DAV: 2 -0.242948830180E+04 -0.68185E-05 -0.90612E-05 2031 0.105E-02 586 F= -.24294883E+04 E0= -.24295723E+04 d E =-.347945E-03 curvature: -1.81 expect dE=-0.237E-02 dE for cont linesearch -0.127E-06 trial: gam= 1.01278 g(F)= 0.131E-02 g(S)= 0.000E+00 ort =-0.268E-04 (trialstep = 0.397E+00) search vector abs. value= 0.118E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948839158E+04 -0.96594E-04 -0.15022E-01 1704 0.466E-01 0.104E-01 DAV: 2 -0.242948867588E+04 -0.28430E-03 -0.34781E-03 1995 0.646E-02 0.539E-02 DAV: 3 -0.242948865321E+04 0.22672E-04 -0.25975E-04 2148 0.154E-02 0.403E-02 DAV: 4 -0.242948863863E+04 0.14577E-04 -0.21128E-04 1770 0.121E-02 0.289E-02 DAV: 5 -0.242948863431E+04 0.43187E-05 -0.11568E-04 1950 0.107E-02 0.188E-02 DAV: 6 -0.242948863061E+04 0.36997E-05 -0.43622E-05 1185 0.574E-03 587 F= -.24294886E+04 E0= -.24295728E+04 d E =-.328809E-03 trial-energy change: -0.000329 1 .order -0.000320 -0.000508 -0.000132 step: 0.5363(harm= 0.5363) dis= 0.00237 next Energy= -2429.488645 (dE=-0.343E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948862457E+04 0.97426E-05 -0.18622E-02 1704 0.164E-01 0.388E-02 DAV: 2 -0.242948866308E+04 -0.38512E-04 -0.46085E-04 2031 0.236E-02 0.198E-02 DAV: 3 -0.242948866152E+04 0.15603E-05 -0.49701E-05 1356 0.647E-03 588 F= -.24294887E+04 E0= -.24295729E+04 d E =-.359717E-03 curvature: -2.47 expect dE=-0.387E-02 dE for cont linesearch -0.287E-05 trial: gam= 1.00894 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.363E+00) search vector abs. value= 0.138E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948880453E+04 -0.14145E-03 -0.14757E-01 1704 0.462E-01 0.103E-01 DAV: 2 -0.242948909021E+04 -0.28567E-03 -0.34996E-03 2004 0.652E-02 0.605E-02 DAV: 3 -0.242948908246E+04 0.77438E-05 -0.49955E-04 2301 0.186E-02 0.608E-02 DAV: 4 -0.242948904312E+04 0.39339E-04 -0.33446E-04 1815 0.135E-02 0.305E-02 DAV: 5 -0.242948903613E+04 0.69961E-05 -0.82982E-05 1968 0.119E-02 589 F= -.24294890E+04 E0= -.24295735E+04 d E =-.374607E-03 trial-energy change: -0.000375 1 .order -0.000374 -0.000611 -0.000137 step: 0.4674(harm= 0.4674) dis= 0.00223 next Energy= -2429.489055 (dE=-0.394E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948904415E+04 -0.10240E-05 -0.12472E-02 1716 0.134E-01 0.323E-02 DAV: 2 -0.242948907004E+04 -0.25891E-04 -0.32696E-04 2040 0.200E-02 0.192E-02 DAV: 3 -0.242948906970E+04 0.33567E-06 -0.66508E-05 1356 0.667E-03 590 F= -.24294891E+04 E0= -.24295736E+04 d E =-.408183E-03 curvature: -1.91 expect dE=-0.228E-02 dE for cont linesearch -0.660E-05 trial: gam= 0.69989 g(F)= 0.119E-02 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.384E+00) search vector abs. value= 0.825E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948923869E+04 -0.16865E-03 -0.10062E-01 1704 0.381E-01 0.919E-02 DAV: 2 -0.242948942760E+04 -0.18891E-03 -0.24570E-03 2031 0.548E-02 0.492E-02 DAV: 3 -0.242948941056E+04 0.17033E-04 -0.32755E-04 2139 0.164E-02 0.386E-02 DAV: 4 -0.242948939148E+04 0.19084E-04 -0.16791E-04 1590 0.112E-02 0.230E-02 DAV: 5 -0.242948939249E+04 -0.10139E-05 -0.10001E-04 1923 0.955E-03 0.209E-02 DAV: 6 -0.242948938691E+04 0.55867E-05 -0.43909E-05 1131 0.569E-03 591 F= -.24294894E+04 E0= -.24295737E+04 d E =-.317203E-03 trial-energy change: -0.000317 1 .order -0.000323 -0.000517 -0.000129 step: 0.5109(harm= 0.5109) dis= 0.00187 next Energy= -2429.489414 (dE=-0.344E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948939245E+04 0.46392E-07 -0.11165E-02 1716 0.127E-01 0.322E-02 DAV: 2 -0.242948941531E+04 -0.22866E-04 -0.29093E-04 2040 0.189E-02 0.157E-02 DAV: 3 -0.242948941340E+04 0.19082E-05 -0.35249E-05 1266 0.577E-03 592 F= -.24294894E+04 E0= -.24295737E+04 d E =-.343701E-03 curvature: -1.56 expect dE=-0.180E-02 dE for cont linesearch -0.198E-05 trial: gam= 0.97255 g(F)= 0.115E-02 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.369E+00) search vector abs. value= 0.915E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948954758E+04 -0.13227E-03 -0.10401E-01 1704 0.388E-01 0.875E-02 DAV: 2 -0.242948975697E+04 -0.20938E-03 -0.27279E-03 2022 0.567E-02 0.609E-02 DAV: 3 -0.242948973524E+04 0.21729E-04 -0.63433E-04 2274 0.194E-02 0.495E-02 DAV: 4 -0.242948970767E+04 0.27572E-04 -0.20534E-04 1779 0.113E-02 0.253E-02 DAV: 5 -0.242948970922E+04 -0.15504E-05 -0.10910E-04 1635 0.962E-03 0.214E-02 DAV: 6 -0.242948970124E+04 0.79813E-05 -0.52515E-05 1356 0.724E-03 593 F= -.24294897E+04 E0= -.24295738E+04 d E =-.287835E-03 trial-energy change: -0.000288 1 .order -0.000304 -0.000460 -0.000147 step: 0.5423(harm= 0.5423) dis= 0.00217 next Energy= -2429.489752 (dE=-0.339E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948969300E+04 0.16224E-04 -0.23095E-02 1704 0.183E-01 0.425E-02 DAV: 2 -0.242948974234E+04 -0.49346E-04 -0.64697E-04 2031 0.275E-02 0.288E-02 DAV: 3 -0.242948973654E+04 0.58056E-05 -0.15427E-04 1599 0.983E-03 0.223E-02 DAV: 4 -0.242948973056E+04 0.59711E-05 -0.43494E-05 1140 0.545E-03 594 F= -.24294897E+04 E0= -.24295738E+04 d E =-.317161E-03 curvature: -1.99 expect dE=-0.290E-02 dE for cont linesearch -0.476E-06 trial: gam= 1.14355 g(F)= 0.146E-02 g(S)= 0.000E+00 ort = 0.468E-04 (trialstep = 0.273E+00) search vector abs. value= 0.135E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242948988205E+04 -0.14551E-03 -0.86809E-02 1704 0.354E-01 0.816E-02 DAV: 2 -0.242949004547E+04 -0.16342E-03 -0.19908E-03 1995 0.488E-02 0.400E-02 DAV: 3 -0.242949003454E+04 0.10931E-04 -0.15969E-04 1896 0.116E-02 0.340E-02 DAV: 4 -0.242949002582E+04 0.87221E-05 -0.13682E-04 1563 0.878E-03 0.239E-02 DAV: 5 -0.242949002258E+04 0.32393E-05 -0.63437E-05 1464 0.848E-03 595 F= -.24294900E+04 E0= -.24295742E+04 d E =-.292012E-03 trial-energy change: -0.000292 1 .order -0.000298 -0.000412 -0.000183 step: 0.4916(harm= 0.4916) dis= 0.00244 next Energy= -2429.490102 (dE=-0.371E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949000582E+04 0.19991E-04 -0.55924E-02 1704 0.284E-01 0.664E-02 DAV: 2 -0.242949011613E+04 -0.11031E-03 -0.13427E-03 2031 0.399E-02 0.318E-02 DAV: 3 -0.242949010961E+04 0.65183E-05 -0.14316E-04 1743 0.104E-02 0.252E-02 DAV: 4 -0.242949010117E+04 0.84463E-05 -0.71029E-05 1338 0.723E-03 596 F= -.24294901E+04 E0= -.24295744E+04 d E =-.370603E-03 curvature: -2.20 expect dE=-0.337E-02 dE for cont linesearch -0.345E-05 trial: gam= 0.87135 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.317E+00) search vector abs. value= 0.121E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949028554E+04 -0.17593E-03 -0.10172E-01 1704 0.383E-01 0.871E-02 DAV: 2 -0.242949049839E+04 -0.21285E-03 -0.27414E-03 2040 0.566E-02 0.628E-02 DAV: 3 -0.242949047780E+04 0.20594E-04 -0.67643E-04 2283 0.196E-02 0.523E-02 DAV: 4 -0.242949044732E+04 0.30475E-04 -0.21857E-04 1725 0.116E-02 0.240E-02 DAV: 5 -0.242949044781E+04 -0.48673E-06 -0.95799E-05 1770 0.956E-03 597 F= -.24294904E+04 E0= -.24295749E+04 d E =-.346644E-03 trial-energy change: -0.000347 1 .order -0.000355 -0.000525 -0.000184 step: 0.4872(harm= 0.4872) dis= 0.00226 next Energy= -2429.490505 (dE=-0.404E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949044376E+04 0.35682E-05 -0.29506E-02 1704 0.206E-01 0.469E-02 DAV: 2 -0.242949050035E+04 -0.56594E-04 -0.71164E-04 2040 0.297E-02 0.248E-02 DAV: 3 -0.242949049779E+04 0.25614E-05 -0.91348E-05 1581 0.861E-03 598 F= -.24294905E+04 E0= -.24295750E+04 d E =-.396622E-03 curvature: -1.77 expect dE=-0.221E-02 dE for cont linesearch -0.263E-05 trial: gam= 0.77060 g(F)= 0.125E-02 g(S)= 0.000E+00 ort = 0.134E-03 (trialstep = 0.351E+00) search vector abs. value= 0.862E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949064905E+04 -0.14870E-03 -0.90127E-02 1704 0.361E-01 0.893E-02 DAV: 2 -0.242949082154E+04 -0.17250E-03 -0.22397E-03 2040 0.518E-02 0.472E-02 DAV: 3 -0.242949080556E+04 0.15982E-04 -0.28775E-04 2085 0.148E-02 0.373E-02 DAV: 4 -0.242949078778E+04 0.17780E-04 -0.15109E-04 1572 0.104E-02 0.218E-02 DAV: 5 -0.242949078831E+04 -0.52741E-06 -0.98017E-05 1815 0.949E-03 599 F= -.24294908E+04 E0= -.24295750E+04 d E =-.290519E-03 trial-energy change: -0.000291 1 .order -0.000295 -0.000474 -0.000116 step: 0.4639(harm= 0.4639) dis= 0.00184 next Energy= -2429.490812 (dE=-0.314E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949078853E+04 -0.75372E-06 -0.94006E-03 1716 0.116E-01 0.302E-02 DAV: 2 -0.242949080809E+04 -0.19558E-04 -0.24793E-04 2058 0.173E-02 0.146E-02 DAV: 3 -0.242949080707E+04 0.10193E-05 -0.39266E-05 1257 0.552E-03 600 F= -.24294908E+04 E0= -.24295750E+04 d E =-.309284E-03 curvature: -1.48 expect dE=-0.168E-02 dE for cont linesearch -0.190E-05 trial: gam= 0.81047 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.373E+00) search vector abs. value= 0.697E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949096162E+04 -0.15352E-03 -0.85017E-02 1704 0.351E-01 0.846E-02 DAV: 2 -0.242949113283E+04 -0.17122E-03 -0.21896E-03 2022 0.515E-02 0.542E-02 DAV: 3 -0.242949112512E+04 0.77173E-05 -0.55974E-04 2283 0.183E-02 0.518E-02 DAV: 4 -0.242949109008E+04 0.35033E-04 -0.20654E-04 1671 0.116E-02 0.216E-02 DAV: 5 -0.242949109050E+04 -0.42103E-06 -0.82474E-05 1905 0.984E-03 601 F= -.24294911E+04 E0= -.24295752E+04 d E =-.283430E-03 trial-energy change: -0.000283 1 .order -0.000279 -0.000456 -0.000101 step: 0.4797(harm= 0.4797) dis= 0.00176 next Energy= -2429.491100 (dE=-0.293E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949109306E+04 -0.29792E-05 -0.69009E-03 1716 0.999E-02 0.257E-02 DAV: 2 -0.242949110656E+04 -0.13500E-04 -0.18029E-04 2067 0.151E-02 0.141E-02 DAV: 3 -0.242949110651E+04 0.51354E-07 -0.41473E-05 1212 0.544E-03 602 F= -.24294911E+04 E0= -.24295751E+04 d E =-.299436E-03 curvature: -1.37 expect dE=-0.145E-02 dE for cont linesearch -0.207E-05 trial: gam= 0.81995 g(F)= 0.106E-02 g(S)= 0.000E+00 ort = 0.103E-03 (trialstep = 0.395E+00) search vector abs. value= 0.591E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949122156E+04 -0.11500E-03 -0.84008E-02 1704 0.349E-01 0.891E-02 DAV: 2 -0.242949140493E+04 -0.18337E-03 -0.22947E-03 2049 0.519E-02 0.576E-02 DAV: 3 -0.242949139789E+04 0.70353E-05 -0.65640E-04 2229 0.192E-02 0.562E-02 DAV: 4 -0.242949135696E+04 0.40935E-04 -0.23009E-04 1752 0.117E-02 0.201E-02 DAV: 5 -0.242949135668E+04 0.27583E-06 -0.60582E-05 1977 0.991E-03 603 F= -.24294914E+04 E0= -.24295756E+04 d E =-.250171E-03 trial-energy change: -0.000250 1 .order -0.000246 -0.000451 -0.000040 step: 0.4331(harm= 0.4331) dis= 0.00148 next Energy= -2429.491354 (dE=-0.248E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949135757E+04 -0.61236E-06 -0.84267E-04 1770 0.348E-02 0.115E-02 DAV: 2 -0.242949135880E+04 -0.12301E-05 -0.23661E-05 1284 0.571E-03 604 F= -.24294914E+04 E0= -.24295756E+04 d E =-.252289E-03 curvature: -1.12 expect dE=-0.885E-03 dE for cont linesearch -0.797E-06 trial: gam= 0.67625 g(F)= 0.791E-03 g(S)= 0.000E+00 ort = 0.649E-04 (trialstep = 0.402E+00) search vector abs. value= 0.358E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949147456E+04 -0.11700E-03 -0.51628E-02 1704 0.273E-01 0.688E-02 DAV: 2 -0.242949157390E+04 -0.99336E-04 -0.12877E-03 2049 0.402E-02 0.316E-02 DAV: 3 -0.242949156041E+04 0.13494E-04 -0.69397E-05 1860 0.999E-03 0.212E-02 DAV: 4 -0.242949155674E+04 0.36708E-05 -0.81868E-05 1383 0.840E-03 605 F= -.24294916E+04 E0= -.24295759E+04 d E =-.197937E-03 trial-energy change: -0.000198 1 .order -0.000206 -0.000336 -0.000077 step: 0.5218(harm= 0.5218) dis= 0.00141 next Energy= -2429.491577 (dE=-0.218E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949155042E+04 0.99861E-05 -0.43738E-03 1716 0.794E-02 0.241E-02 DAV: 2 -0.242949156183E+04 -0.11414E-04 -0.16769E-04 2094 0.139E-02 0.249E-02 DAV: 3 -0.242949155495E+04 0.68843E-05 -0.75749E-05 1311 0.667E-03 606 F= -.24294916E+04 E0= -.24295760E+04 d E =-.196151E-03 curvature: -1.12 expect dE=-0.934E-03 dE for cont linesearch -0.599E-06 trial: gam= 1.11174 g(F)= 0.834E-03 g(S)= 0.000E+00 ort =-0.438E-04 (trialstep = 0.296E+00) search vector abs. value= 0.516E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949165892E+04 -0.97090E-04 -0.38612E-02 1704 0.236E-01 0.545E-02 DAV: 2 -0.242949173938E+04 -0.80459E-04 -0.98296E-04 2022 0.340E-02 0.356E-02 DAV: 3 -0.242949173666E+04 0.27255E-05 -0.20707E-04 1779 0.110E-02 0.347E-02 DAV: 4 -0.242949172240E+04 0.14256E-04 -0.93458E-05 1365 0.726E-03 0.142E-02 DAV: 5 -0.242949172162E+04 0.77648E-06 -0.22541E-05 1428 0.628E-03 607 F= -.24294917E+04 E0= -.24295760E+04 d E =-.166675E-03 trial-energy change: -0.000167 1 .order -0.000167 -0.000232 -0.000101 step: 0.5234(harm= 0.5234) dis= 0.00180 next Energy= -2429.491761 (dE=-0.206E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949173083E+04 -0.84249E-05 -0.23080E-02 1704 0.182E-01 0.423E-02 DAV: 2 -0.242949178061E+04 -0.49784E-04 -0.60004E-04 2049 0.265E-02 0.251E-02 DAV: 3 -0.242949178007E+04 0.54177E-06 -0.11918E-04 1545 0.851E-03 0.259E-02 DAV: 4 -0.242949177204E+04 0.80252E-05 -0.53488E-05 1149 0.546E-03 608 F= -.24294918E+04 E0= -.24295760E+04 d E =-.217093E-03 curvature: -1.72 expect dE=-0.188E-02 dE for cont linesearch -0.487E-05 trial: gam= 0.91232 g(F)= 0.109E-02 g(S)= 0.000E+00 ort = 0.121E-03 (trialstep = 0.314E+00) search vector abs. value= 0.561E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949194633E+04 -0.16626E-03 -0.49489E-02 1704 0.268E-01 0.687E-02 DAV: 2 -0.242949204021E+04 -0.93877E-04 -0.12627E-03 2040 0.397E-02 0.353E-02 DAV: 3 -0.242949203521E+04 0.50000E-05 -0.25020E-04 2013 0.130E-02 0.345E-02 DAV: 4 -0.242949201996E+04 0.15244E-04 -0.12142E-04 1455 0.883E-03 0.174E-02 DAV: 5 -0.242949201838E+04 0.15873E-05 -0.43073E-05 1428 0.721E-03 609 F= -.24294920E+04 E0= -.24295761E+04 d E =-.246333E-03 trial-energy change: -0.000246 1 .order -0.000253 -0.000377 -0.000129 step: 0.4780(harm= 0.4780) dis= 0.00173 next Energy= -2429.492059 (dE=-0.287E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949202575E+04 -0.57820E-05 -0.13472E-02 1716 0.140E-01 0.367E-02 DAV: 2 -0.242949205039E+04 -0.24644E-04 -0.33461E-04 2067 0.209E-02 0.173E-02 DAV: 3 -0.242949204915E+04 0.12429E-05 -0.53638E-05 1347 0.676E-03 610 F= -.24294920E+04 E0= -.24295761E+04 d E =-.277103E-03 curvature: -1.12 expect dE=-0.904E-03 dE for cont linesearch -0.360E-06 trial: gam= 0.80037 g(F)= 0.811E-03 g(S)= 0.000E+00 ort = 0.425E-04 (trialstep = 0.347E+00) search vector abs. value= 0.447E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949215810E+04 -0.10771E-03 -0.47433E-02 1704 0.262E-01 0.653E-02 DAV: 2 -0.242949226385E+04 -0.10576E-03 -0.13922E-03 2049 0.395E-02 0.482E-02 DAV: 3 -0.242949225126E+04 0.12591E-04 -0.41127E-04 1923 0.144E-02 0.388E-02 DAV: 4 -0.242949223398E+04 0.17281E-04 -0.11879E-04 1536 0.856E-03 0.171E-02 DAV: 5 -0.242949223512E+04 -0.11367E-05 -0.52158E-05 1428 0.729E-03 611 F= -.24294922E+04 E0= -.24295763E+04 d E =-.185969E-03 trial-energy change: -0.000186 1 .order -0.000196 -0.000293 -0.000100 step: 0.5265(harm= 0.5265) dis= 0.00176 next Energy= -2429.492271 (dE=-0.222E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949223539E+04 -0.14086E-05 -0.12595E-02 1716 0.135E-01 0.341E-02 DAV: 2 -0.242949226444E+04 -0.29051E-04 -0.37112E-04 2058 0.204E-02 0.250E-02 DAV: 3 -0.242949226147E+04 0.29680E-05 -0.11674E-04 1509 0.771E-03 0.203E-02 DAV: 4 -0.242949225664E+04 0.48332E-05 -0.30170E-05 1059 0.436E-03 612 F= -.24294923E+04 E0= -.24295765E+04 d E =-.207491E-03 curvature: -1.39 expect dE=-0.138E-02 dE for cont linesearch -0.472E-06 trial: gam= 1.07658 g(F)= 0.993E-03 g(S)= 0.000E+00 ort = 0.389E-04 (trialstep = 0.273E+00) search vector abs. value= 0.626E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949239390E+04 -0.13243E-03 -0.39560E-02 1704 0.239E-01 0.568E-02 DAV: 2 -0.242949246817E+04 -0.74267E-04 -0.93227E-04 2022 0.340E-02 0.275E-02 DAV: 3 -0.242949246115E+04 0.70190E-05 -0.68491E-05 1500 0.844E-03 613 F= -.24294925E+04 E0= -.24295768E+04 d E =-.204515E-03 trial-energy change: -0.000205 1 .order -0.000214 -0.000283 -0.000145 step: 0.5625(harm= 0.5625) dis= 0.00226 next Energy= -2429.492548 (dE=-0.291E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949244622E+04 0.21952E-04 -0.44100E-02 1704 0.252E-01 0.646E-02 DAV: 2 -0.242949251686E+04 -0.70641E-04 -0.10207E-03 2040 0.358E-02 0.347E-02 DAV: 3 -0.242949250816E+04 0.87000E-05 -0.15119E-04 1707 0.114E-02 0.318E-02 DAV: 4 -0.242949249748E+04 0.10676E-04 -0.11658E-04 1491 0.876E-03 0.189E-02 DAV: 5 -0.242949249453E+04 0.29573E-05 -0.43916E-05 1428 0.828E-03 614 F= -.24294925E+04 E0= -.24295769E+04 d E =-.237889E-03 curvature: -1.70 expect dE=-0.239E-02 dE for cont linesearch -0.539E-05 trial: gam= 1.44967 g(F)= 0.140E-02 g(S)= 0.000E+00 ort =-0.141E-03 (trialstep = 0.147E+00) search vector abs. value= 0.142E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949260054E+04 -0.10306E-03 -0.24390E-02 1704 0.187E-01 0.395E-02 DAV: 2 -0.242949265063E+04 -0.50092E-04 -0.59993E-04 2022 0.266E-02 0.257E-02 DAV: 3 -0.242949264926E+04 0.13763E-05 -0.11149E-04 1482 0.812E-03 0.242E-02 DAV: 4 -0.242949264275E+04 0.65073E-05 -0.45163E-05 1095 0.518E-03 615 F= -.24294926E+04 E0= -.24295770E+04 d E =-.148225E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000148 1 .order -0.000158 -0.000176 -0.000140 step: 0.5862(harm= 0.7259) dis= 0.00367 next Energy= -2429.492930 (dE=-0.435E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949245688E+04 0.19237E-03 -0.21858E-01 1704 0.559E-01 0.114E-01 DAV: 2 -0.242949289364E+04 -0.43676E-03 -0.51737E-03 2013 0.781E-02 0.747E-02 DAV: 3 -0.242949288374E+04 0.99087E-05 -0.85556E-04 2346 0.227E-02 0.727E-02 DAV: 4 -0.242949282644E+04 0.57298E-04 -0.41854E-04 1959 0.148E-02 0.326E-02 DAV: 5 -0.242949282176E+04 0.46725E-05 -0.10985E-04 1986 0.135E-02 0.106E-02 DAV: 6 -0.242949282163E+04 0.13667E-06 -0.31268E-05 1410 0.610E-03 616 F= -.24294928E+04 E0= -.24295770E+04 d E =-.327102E-03 curvature: -4.03 expect dE=-0.102E-01 dE for cont linesearch -0.361E-05 trial: gam= 1.37629 g(F)= 0.253E-02 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.114E+00) search vector abs. value= 0.290E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949301047E+04 -0.18870E-03 -0.31106E-02 1704 0.212E-01 0.467E-02 DAV: 2 -0.242949307240E+04 -0.61926E-04 -0.73878E-04 1959 0.299E-02 0.229E-02 DAV: 3 -0.242949306910E+04 0.32943E-05 -0.47019E-05 1437 0.682E-03 617 F= -.24294931E+04 E0= -.24295772E+04 d E =-.247473E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000247 1 .order -0.000248 -0.000271 -0.000226 step: 0.4573(harm= 0.6827) dis= 0.00417 next Energy= -2429.493631 (dE=-0.810E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949298331E+04 0.89080E-04 -0.27843E-01 1704 0.633E-01 0.140E-01 DAV: 2 -0.242949348916E+04 -0.50585E-03 -0.62054E-03 1977 0.871E-02 0.700E-02 DAV: 3 -0.242949343842E+04 0.50740E-04 -0.22032E-04 2103 0.180E-02 0.457E-02 DAV: 4 -0.242949343666E+04 0.17629E-05 -0.34755E-04 2130 0.173E-02 0.416E-02 DAV: 5 -0.242949341147E+04 0.25195E-04 -0.21818E-04 2058 0.139E-02 0.195E-02 DAV: 6 -0.242949340915E+04 0.23177E-05 -0.58110E-05 1419 0.679E-03 618 F= -.24294934E+04 E0= -.24295773E+04 d E =-.587519E-03 curvature: -3.52 expect dE=-0.589E-02 dE for cont linesearch -0.247E-05 trial: gam= 0.61762 g(F)= 0.167E-02 g(S)= 0.000E+00 ort = 0.143E-03 (trialstep = 0.183E+00) search vector abs. value= 0.129E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949361322E+04 -0.20176E-03 -0.36132E-02 1704 0.228E-01 0.532E-02 DAV: 2 -0.242949368928E+04 -0.76058E-04 -0.91208E-04 2031 0.330E-02 0.291E-02 DAV: 3 -0.242949368839E+04 0.89686E-06 -0.13547E-04 1653 0.950E-03 0.298E-02 DAV: 4 -0.242949367841E+04 0.99782E-05 -0.76791E-05 1311 0.665E-03 619 F= -.24294937E+04 E0= -.24295776E+04 d E =-.269260E-03 trial-energy change: -0.000269 1 .order -0.000276 -0.000322 -0.000230 step: 0.6364(harm= 0.6364) dis= 0.00393 next Energy= -2429.493969 (dE=-0.560E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949348994E+04 0.19844E-03 -0.21966E-01 1704 0.563E-01 0.128E-01 DAV: 2 -0.242949392364E+04 -0.43370E-03 -0.52614E-03 2040 0.798E-02 0.717E-02 DAV: 3 -0.242949391903E+04 0.46057E-05 -0.86933E-04 2364 0.239E-02 0.743E-02 DAV: 4 -0.242949385380E+04 0.65235E-04 -0.45766E-04 2247 0.161E-02 0.329E-02 DAV: 5 -0.242949384524E+04 0.85619E-05 -0.99936E-05 2004 0.146E-02 620 F= -.24294938E+04 E0= -.24295781E+04 d E =-.436089E-03 curvature: -2.33 expect dE=-0.537E-02 dE for cont linesearch -0.434E-04 ZBRENT: interpolating opt : 0.5090 next Energy= -2429.493876 (dE=-0.467E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949384614E+04 0.76548E-05 -0.17420E-02 1704 0.158E-01 0.338E-02 DAV: 2 -0.242949387827E+04 -0.32123E-04 -0.41867E-04 2013 0.225E-02 0.223E-02 DAV: 3 -0.242949387552E+04 0.27466E-05 -0.66194E-05 1410 0.650E-03 621 F= -.24294939E+04 E0= -.24295782E+04 d E =-.466372E-03 curvature: -1.68 expect dE=-0.245E-02 dE for cont linesearch -0.760E-06 trial: gam= 1.03095 g(F)= 0.146E-02 g(S)= 0.000E+00 ort =-0.765E-04 (trialstep = 0.213E+00) search vector abs. value= 0.150E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949401550E+04 -0.13723E-03 -0.54587E-02 1704 0.279E-01 0.568E-02 DAV: 2 -0.242949412800E+04 -0.11250E-03 -0.13050E-03 1986 0.393E-02 0.294E-02 DAV: 3 -0.242949412513E+04 0.28664E-05 -0.13165E-04 1680 0.946E-03 0.287E-02 DAV: 4 -0.242949411660E+04 0.85295E-05 -0.73319E-05 1284 0.650E-03 622 F= -.24294941E+04 E0= -.24295784E+04 d E =-.241082E-03 trial-energy change: -0.000241 1 .order -0.000250 -0.000294 -0.000206 step: 0.7139(harm= 0.7139) dis= 0.00489 next Energy= -2429.494368 (dE=-0.492E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949374907E+04 0.37606E-03 -0.29723E-01 1704 0.651E-01 0.137E-01 DAV: 2 -0.242949430051E+04 -0.55144E-03 -0.65858E-03 1995 0.893E-02 0.701E-02 DAV: 3 -0.242949426591E+04 0.34602E-04 -0.33914E-04 2193 0.192E-02 0.549E-02 DAV: 4 -0.242949425614E+04 0.97684E-05 -0.43441E-04 2202 0.159E-02 0.505E-02 DAV: 5 -0.242949422773E+04 0.28403E-04 -0.18415E-04 2049 0.151E-02 0.105E-02 DAV: 6 -0.242949422990E+04 -0.21680E-05 -0.38710E-05 1545 0.688E-03 623 F= -.24294942E+04 E0= -.24295787E+04 d E =-.354383E-03 curvature: -3.89 expect dE=-0.114E-01 dE for cont linesearch -0.486E-04 ZBRENT: interpolating opt : 0.5590 next Energy= -2429.494263 (dE=-0.388E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949421859E+04 0.91425E-05 -0.28602E-02 1704 0.202E-01 0.396E-02 DAV: 2 -0.242949426956E+04 -0.50968E-04 -0.62850E-04 1986 0.274E-02 0.222E-02 DAV: 3 -0.242949426452E+04 0.50387E-05 -0.31383E-05 1320 0.566E-03 624 F= -.24294943E+04 E0= -.24295787E+04 d E =-.389002E-03 curvature: -2.69 expect dE=-0.525E-02 dE for cont linesearch -0.125E-05 trial: gam= 1.24384 g(F)= 0.195E-02 g(S)= 0.000E+00 ort =-0.837E-04 (trialstep = 0.170E+00) search vector abs. value= 0.250E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949442793E+04 -0.15837E-03 -0.57704E-02 1704 0.287E-01 0.564E-02 DAV: 2 -0.242949454672E+04 -0.11879E-03 -0.13599E-03 1995 0.401E-02 0.294E-02 DAV: 3 -0.242949454453E+04 0.21910E-05 -0.12720E-04 1626 0.951E-03 0.292E-02 DAV: 4 -0.242949453548E+04 0.90418E-05 -0.67547E-05 1203 0.652E-03 625 F= -.24294945E+04 E0= -.24295789E+04 d E =-.270962E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000271 1 .order -0.000283 -0.000314 -0.000252 step: 0.6792(harm= 0.8604) dis= 0.00611 next Energy= -2429.495060 (dE=-0.796E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949397781E+04 0.56671E-03 -0.51350E-01 1704 0.856E-01 0.176E-01 DAV: 2 -0.242949493733E+04 -0.95952E-03 -0.11439E-02 1995 0.117E-01 0.924E-02 DAV: 3 -0.242949488300E+04 0.54340E-04 -0.78330E-04 2166 0.266E-02 0.704E-02 DAV: 4 -0.242949484699E+04 0.36004E-04 -0.64859E-04 2238 0.205E-02 0.523E-02 DAV: 5 -0.242949483364E+04 0.13354E-04 -0.36328E-04 2121 0.196E-02 0.345E-02 DAV: 6 -0.242949482055E+04 0.13084E-04 -0.14823E-04 1860 0.105E-02 0.131E-02 DAV: 7 -0.242949481937E+04 0.11858E-05 -0.14951E-05 1149 0.518E-03 626 F= -.24294948E+04 E0= -.24295788E+04 d E =-.554845E-03 curvature: -5.42 expect dE=-0.169E-01 dE for cont linesearch -0.904E-05 trial: gam= 1.67710 g(F)= 0.311E-02 g(S)= 0.000E+00 ort =-0.204E-03 (trialstep = 0.934E-01) search vector abs. value= 0.728E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949496707E+04 -0.14651E-03 -0.50385E-02 1704 0.268E-01 0.521E-02 DAV: 2 -0.242949506765E+04 -0.10058E-03 -0.11424E-03 1941 0.365E-02 0.277E-02 DAV: 3 -0.242949506217E+04 0.54834E-05 -0.46416E-05 1491 0.704E-03 627 F= -.24294951E+04 E0= -.24295789E+04 d E =-.242800E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000243 1 .order -0.000247 -0.000259 -0.000235 step: 0.3735(harm= 1.0137) dis= 0.00589 next Energy= -2429.496224 (dE=-0.140E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949480129E+04 0.26636E-03 -0.45117E-01 1704 0.801E-01 0.158E-01 DAV: 2 -0.242949562963E+04 -0.82834E-03 -0.96486E-03 1941 0.107E-01 0.849E-02 DAV: 3 -0.242949556830E+04 0.61327E-04 -0.19182E-04 2085 0.179E-02 0.527E-02 DAV: 4 -0.242949557020E+04 -0.19057E-05 -0.37904E-04 2103 0.209E-02 0.380E-02 DAV: 5 -0.242949554726E+04 0.22943E-04 -0.22349E-04 2094 0.127E-02 0.135E-02 DAV: 6 -0.242949554662E+04 0.64581E-06 -0.16004E-05 1131 0.502E-03 628 F= -.24294955E+04 E0= -.24295793E+04 d E =-.727249E-03 curvature: -6.87 expect dE=-0.165E-01 dE for cont linesearch -0.107E-03 ZBRENT: increasing intervall opt : 0.9337 next Energy= -2429.495328 (dE=-0.509E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949231591E+04 0.32314E-02 -0.18107E+00 1704 0.161E+00 0.310E-01 DAV: 2 -0.242949581798E+04 -0.35021E-02 -0.40238E-02 1941 0.217E-01 0.165E-01 DAV: 3 -0.242949562866E+04 0.18932E-03 -0.18227E-03 2103 0.417E-02 0.116E-01 DAV: 4 -0.242949556442E+04 0.64244E-04 -0.19001E-03 2112 0.351E-02 0.855E-02 DAV: 5 -0.242949548023E+04 0.84182E-04 -0.78293E-04 2040 0.304E-02 0.245E-02 DAV: 6 -0.242949548355E+04 -0.33117E-05 -0.14908E-04 2022 0.135E-02 0.234E-02 DAV: 7 -0.242949547876E+04 0.47880E-05 -0.35453E-05 1248 0.632E-03 629 F= -.24294955E+04 E0= -.24295790E+04 d E =-.659391E-03 curvature: 14.05 expect dE= 0.132E+00 dE for cont linesearch 0.367E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6173 next Energy= -2429.495676 (dE=-0.857E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949472068E+04 0.76287E-03 -0.57689E-01 1704 0.906E-01 0.170E-01 DAV: 2 -0.242949580131E+04 -0.10806E-02 -0.12572E-02 1932 0.121E-01 0.939E-02 DAV: 3 -0.242949573532E+04 0.65992E-04 -0.60905E-04 2103 0.235E-02 0.660E-02 DAV: 4 -0.242949570937E+04 0.25948E-04 -0.53154E-04 2112 0.193E-02 0.487E-02 DAV: 5 -0.242949568713E+04 0.22238E-04 -0.29472E-04 2031 0.174E-02 0.231E-02 DAV: 6 -0.242949568476E+04 0.23678E-05 -0.81865E-05 1653 0.819E-03 630 F= -.24294957E+04 E0= -.24295793E+04 d E =-.865396E-03 curvature: -4.95 expect dE=-0.216E-01 dE for cont linesearch -0.904E-06 trial: gam= 1.16354 g(F)= 0.435E-02 g(S)= 0.000E+00 ort = 0.115E-03 (trialstep = 0.140E+00) search vector abs. value= 0.103E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949595561E+04 -0.26848E-03 -0.16076E-01 1704 0.478E-01 0.900E-02 DAV: 2 -0.242949625346E+04 -0.29785E-03 -0.34576E-03 1932 0.637E-02 0.501E-02 DAV: 3 -0.242949623513E+04 0.18330E-04 -0.17895E-04 2112 0.129E-02 0.403E-02 DAV: 4 -0.242949622699E+04 0.81331E-05 -0.20657E-04 1761 0.107E-02 0.341E-02 DAV: 5 -0.242949621525E+04 0.11745E-04 -0.93135E-05 1878 0.108E-02 0.103E-02 DAV: 6 -0.242949621537E+04 -0.12519E-06 -0.27293E-05 1221 0.502E-03 631 F= -.24294962E+04 E0= -.24295800E+04 d E =-.530610E-03 trial-energy change: -0.000531 1 .order -0.000534 -0.000627 -0.000442 step: 0.4737(harm= 0.4737) dis= 0.00902 next Energy= -2429.496747 (dE=-0.106E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949526779E+04 0.94746E-03 -0.91874E-01 1704 0.114E+00 0.224E-01 DAV: 2 -0.242949703829E+04 -0.17705E-02 -0.20338E-02 1941 0.154E-01 0.119E-01 DAV: 3 -0.242949695523E+04 0.83057E-04 -0.10449E-03 2211 0.316E-02 0.969E-02 DAV: 4 -0.242949691151E+04 0.43718E-04 -0.11546E-03 2328 0.257E-02 0.808E-02 DAV: 5 -0.242949685178E+04 0.59733E-04 -0.52517E-04 2121 0.259E-02 0.246E-02 DAV: 6 -0.242949685215E+04 -0.36834E-06 -0.15509E-04 2004 0.119E-02 0.173E-02 DAV: 7 -0.242949684778E+04 0.43683E-05 -0.15737E-05 1158 0.567E-03 632 F= -.24294968E+04 E0= -.24295812E+04 d E =-.116302E-02 curvature: -5.45 expect dE=-0.169E-01 dE for cont linesearch -0.201E-04 trial: gam= 0.67005 g(F)= 0.310E-02 g(S)= 0.000E+00 ort = 0.617E-03 (trialstep = 0.207E+00) search vector abs. value= 0.502E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949711781E+04 -0.26566E-03 -0.17277E-01 1704 0.496E-01 0.101E-01 DAV: 2 -0.242949746509E+04 -0.34728E-03 -0.40389E-03 1977 0.689E-02 0.558E-02 DAV: 3 -0.242949745105E+04 0.14040E-04 -0.35073E-04 2238 0.159E-02 0.479E-02 DAV: 4 -0.242949743201E+04 0.19042E-04 -0.24461E-04 1797 0.117E-02 0.318E-02 DAV: 5 -0.242949743106E+04 0.94807E-06 -0.12369E-04 1941 0.116E-02 0.207E-02 DAV: 6 -0.242949742489E+04 0.61661E-05 -0.59267E-05 1383 0.651E-03 633 F= -.24294974E+04 E0= -.24295818E+04 d E =-.577113E-03 trial-energy change: -0.000577 1 .order -0.000579 -0.000727 -0.000432 step: 0.5089(harm= 0.5089) dis= 0.00676 next Energy= -2429.497743 (dE=-0.895E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949711920E+04 0.31187E-03 -0.36995E-01 1704 0.726E-01 0.148E-01 DAV: 2 -0.242949785309E+04 -0.73390E-03 -0.86077E-03 1986 0.101E-01 0.820E-02 DAV: 3 -0.242949782565E+04 0.27444E-04 -0.80472E-04 2256 0.235E-02 0.712E-02 DAV: 4 -0.242949778185E+04 0.43797E-04 -0.52326E-04 2283 0.170E-02 0.460E-02 DAV: 5 -0.242949777886E+04 0.29907E-05 -0.24943E-04 2058 0.167E-02 0.290E-02 DAV: 6 -0.242949776683E+04 0.12032E-04 -0.12592E-04 1815 0.956E-03 0.104E-02 DAV: 7 -0.242949776592E+04 0.90286E-06 -0.99480E-06 1014 0.420E-03 634 F= -.24294978E+04 E0= -.24295821E+04 d E =-.918142E-03 curvature: -3.63 expect dE=-0.859E-02 dE for cont linesearch -0.113E-05 trial: gam= 0.91129 g(F)= 0.236E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.267E+00) search vector abs. value= 0.443E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949785259E+04 -0.85767E-04 -0.25140E-01 1704 0.598E-01 0.115E-01 DAV: 2 -0.242949833666E+04 -0.48407E-03 -0.55809E-03 1950 0.811E-02 0.620E-02 DAV: 3 -0.242949831033E+04 0.26332E-04 -0.23567E-04 2085 0.162E-02 0.448E-02 DAV: 4 -0.242949830355E+04 0.67780E-05 -0.26916E-04 1923 0.137E-02 0.388E-02 DAV: 5 -0.242949829027E+04 0.13277E-04 -0.17304E-04 1995 0.133E-02 0.212E-02 DAV: 6 -0.242949828592E+04 0.43524E-05 -0.58418E-05 1347 0.700E-03 635 F= -.24294983E+04 E0= -.24295824E+04 d E =-.519996E-03 trial-energy change: -0.000520 1 .order -0.000517 -0.000662 -0.000373 step: 0.6115(harm= 0.6115) dis= 0.00790 next Energy= -2429.498524 (dE=-0.758E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949782711E+04 0.46317E-03 -0.41811E-01 1704 0.771E-01 0.150E-01 DAV: 2 -0.242949862776E+04 -0.80065E-03 -0.92794E-03 1959 0.105E-01 0.793E-02 DAV: 3 -0.242949858407E+04 0.43694E-04 -0.37656E-04 2085 0.210E-02 0.566E-02 DAV: 4 -0.242949857448E+04 0.95814E-05 -0.44488E-04 2175 0.178E-02 0.500E-02 DAV: 5 -0.242949854913E+04 0.25349E-04 -0.28707E-04 2157 0.176E-02 0.271E-02 DAV: 6 -0.242949854262E+04 0.65173E-05 -0.98074E-05 1734 0.911E-03 636 F= -.24294985E+04 E0= -.24295822E+04 d E =-.776694E-03 curvature: -5.46 expect dE=-0.185E-01 dE for cont linesearch -0.807E-06 trial: gam= 1.30743 g(F)= 0.339E-02 g(S)= 0.000E+00 ort = 0.809E-04 (trialstep = 0.188E+00) search vector abs. value= 0.793E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949868811E+04 -0.13897E-03 -0.23034E-01 1704 0.573E-01 0.115E-01 DAV: 2 -0.242949915046E+04 -0.46235E-03 -0.53545E-03 1941 0.787E-02 0.657E-02 DAV: 3 -0.242949914027E+04 0.10185E-04 -0.61418E-04 2238 0.204E-02 0.601E-02 DAV: 4 -0.242949910212E+04 0.38149E-04 -0.33105E-04 1887 0.141E-02 0.339E-02 DAV: 5 -0.242949910473E+04 -0.26062E-05 -0.17713E-04 1986 0.132E-02 0.257E-02 DAV: 6 -0.242949909529E+04 0.94374E-05 -0.89663E-05 1500 0.809E-03 637 F= -.24294991E+04 E0= -.24295828E+04 d E =-.552674E-03 trial-energy change: -0.000553 1 .order -0.000549 -0.000656 -0.000441 step: 0.5721(harm= 0.5721) dis= 0.01014 next Energy= -2429.499544 (dE=-0.100E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949787853E+04 0.12262E-02 -0.96751E-01 1704 0.117E+00 0.233E-01 DAV: 2 -0.242949979574E+04 -0.19172E-02 -0.22188E-02 1941 0.160E-01 0.135E-01 DAV: 3 -0.242949975196E+04 0.43778E-04 -0.26299E-03 2265 0.413E-02 0.125E-01 DAV: 4 -0.242949958967E+04 0.16229E-03 -0.14670E-03 2292 0.291E-02 0.707E-02 DAV: 5 -0.242949960077E+04 -0.11106E-04 -0.78377E-04 2130 0.268E-02 0.546E-02 DAV: 6 -0.242949955809E+04 0.42679E-04 -0.41937E-04 2094 0.168E-02 0.158E-02 DAV: 7 -0.242949955864E+04 -0.54861E-06 -0.32756E-05 1572 0.664E-03 638 F= -.24294996E+04 E0= -.24295833E+04 d E =-.101603E-02 curvature: -6.49 expect dE=-0.244E-01 dE for cont linesearch -0.277E-07 trial: gam= 1.11723 g(F)= 0.376E-02 g(S)= 0.000E+00 ort = 0.184E-04 (trialstep = 0.204E+00) search vector abs. value= 0.103E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949957491E+04 -0.16818E-04 -0.35201E-01 1704 0.706E-01 0.136E-01 DAV: 2 -0.242950026630E+04 -0.69139E-03 -0.79005E-03 1932 0.955E-02 0.744E-02 DAV: 3 -0.242950023429E+04 0.32017E-04 -0.52609E-04 2103 0.207E-02 0.564E-02 DAV: 4 -0.242950020770E+04 0.26592E-04 -0.36920E-04 2067 0.162E-02 0.401E-02 DAV: 5 -0.242950020548E+04 0.22196E-05 -0.24349E-04 2094 0.153E-02 0.340E-02 DAV: 6 -0.242950019250E+04 0.12976E-04 -0.11215E-04 1545 0.860E-03 0.992E-03 DAV: 7 -0.242950019233E+04 0.17227E-06 -0.10103E-05 1104 0.447E-03 639 F= -.24295002E+04 E0= -.24295843E+04 d E =-.633686E-03 trial-energy change: -0.000634 1 .order -0.000639 -0.000771 -0.000506 step: 0.5954(harm= 0.5954) dis= 0.01216 next Energy= -2429.500683 (dE=-0.112E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949842564E+04 0.17669E-02 -0.12929E+00 1704 0.135E+00 0.257E-01 DAV: 2 -0.242950091555E+04 -0.24899E-02 -0.28594E-02 1932 0.182E-01 0.141E-01 DAV: 3 -0.242950079091E+04 0.12464E-03 -0.18261E-03 2103 0.386E-02 0.106E-01 DAV: 4 -0.242950069956E+04 0.91347E-04 -0.13225E-03 2193 0.309E-02 0.780E-02 DAV: 5 -0.242950068292E+04 0.16643E-04 -0.90107E-04 2193 0.296E-02 0.646E-02 DAV: 6 -0.242950063719E+04 0.45727E-04 -0.42997E-04 2202 0.166E-02 0.195E-02 DAV: 7 -0.242950063648E+04 0.71543E-06 -0.35038E-05 1608 0.798E-03 640 F= -.24295006E+04 E0= -.24295852E+04 d E =-.107783E-02 curvature: -8.11 expect dE=-0.415E-01 dE for cont linesearch -0.740E-06 trial: gam= 1.34434 g(F)= 0.513E-02 g(S)= 0.000E+00 ort =-0.969E-04 (trialstep = 0.152E+00) search vector abs. value= 0.191E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950065672E+04 -0.19534E-04 -0.35632E-01 1704 0.708E-01 0.131E-01 DAV: 2 -0.242950135305E+04 -0.69632E-03 -0.78516E-03 1905 0.949E-02 0.743E-02 DAV: 3 -0.242950133084E+04 0.22205E-04 -0.46260E-04 2220 0.190E-02 0.623E-02 DAV: 4 -0.242950130832E+04 0.22524E-04 -0.41726E-04 2184 0.152E-02 0.467E-02 DAV: 5 -0.242950129697E+04 0.11349E-04 -0.19608E-04 1995 0.148E-02 0.187E-02 DAV: 6 -0.242950129359E+04 0.33753E-05 -0.68355E-05 1572 0.735E-03 641 F= -.24295013E+04 E0= -.24295859E+04 d E =-.657119E-03 trial-energy change: -0.000657 1 .order -0.000655 -0.000760 -0.000550 step: 0.5510(harm= 0.5510) dis= 0.01556 next Energy= -2429.502012 (dE=-0.138E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242949790356E+04 0.33934E-02 -0.24436E+00 1704 0.186E+00 0.343E-01 DAV: 2 -0.242950260252E+04 -0.46990E-02 -0.53352E-02 1905 0.248E-01 0.193E-01 DAV: 3 -0.242950244067E+04 0.16185E-03 -0.30958E-03 2202 0.496E-02 0.158E-01 DAV: 4 -0.242950229611E+04 0.14456E-03 -0.26383E-03 2310 0.397E-02 0.122E-01 DAV: 5 -0.242950221176E+04 0.84353E-04 -0.13541E-03 2094 0.387E-02 0.477E-02 DAV: 6 -0.242950219405E+04 0.17709E-04 -0.44710E-04 2022 0.190E-02 0.261E-02 DAV: 7 -0.242950218686E+04 0.71882E-05 -0.40031E-05 1662 0.831E-03 642 F= -.24295022E+04 E0= -.24295865E+04 d E =-.155038E-02 curvature: -10.52 expect dE=-0.661E-01 dE for cont linesearch -0.356E-04 trial: gam= 0.92273 g(F)= 0.629E-02 g(S)= 0.000E+00 ort = 0.804E-03 (trialstep = 0.232E+00) search vector abs. value= 0.170E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950214694E+04 0.47103E-04 -0.74297E-01 1704 0.103E+00 0.200E-01 DAV: 2 -0.242950359980E+04 -0.14529E-02 -0.16675E-02 1941 0.139E-01 0.108E-01 DAV: 3 -0.242950354931E+04 0.50496E-04 -0.11011E-03 2175 0.308E-02 0.895E-02 DAV: 4 -0.242950348901E+04 0.60295E-04 -0.87856E-04 2229 0.242E-02 0.640E-02 DAV: 5 -0.242950346969E+04 0.19323E-04 -0.45665E-04 2094 0.227E-02 0.343E-02 DAV: 6 -0.242950345615E+04 0.13539E-04 -0.17424E-04 2040 0.116E-02 0.150E-02 DAV: 7 -0.242950345389E+04 0.22558E-05 -0.17633E-05 1158 0.597E-03 643 F= -.24295035E+04 E0= -.24295873E+04 d E =-.126704E-02 trial-energy change: -0.001267 1 .order -0.001280 -0.001631 -0.000929 step: 0.5388(harm= 0.5388) dis= 0.01462 next Energy= -2429.504080 (dE=-0.189E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950178398E+04 0.16722E-02 -0.12989E+00 1704 0.136E+00 0.264E-01 DAV: 2 -0.242950428733E+04 -0.25034E-02 -0.28884E-02 1941 0.184E-01 0.143E-01 DAV: 3 -0.242950419339E+04 0.93939E-04 -0.19911E-03 2157 0.411E-02 0.120E-01 DAV: 4 -0.242950407542E+04 0.11798E-03 -0.15278E-03 2220 0.320E-02 0.832E-02 DAV: 5 -0.242950403287E+04 0.42548E-04 -0.75416E-04 2085 0.303E-02 0.427E-02 DAV: 6 -0.242950401296E+04 0.19909E-04 -0.29542E-04 2067 0.154E-02 0.197E-02 DAV: 7 -0.242950400857E+04 0.43886E-05 -0.31645E-05 1599 0.783E-03 644 F= -.24295040E+04 E0= -.24295873E+04 d E =-.182171E-02 curvature: -6.52 expect dE=-0.322E-01 dE for cont linesearch -0.775E-06 trial: gam= 1.06277 g(F)= 0.495E-02 g(S)= 0.000E+00 ort =-0.142E-03 (trialstep = 0.254E+00) search vector abs. value= 0.197E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950319029E+04 0.82267E-03 -0.10237E+00 1704 0.120E+00 0.222E-01 DAV: 2 -0.242950516539E+04 -0.19751E-02 -0.22397E-02 1905 0.160E-01 0.123E-01 DAV: 3 -0.242950506828E+04 0.97113E-04 -0.10318E-03 2103 0.307E-02 0.868E-02 DAV: 4 -0.242950502789E+04 0.40391E-04 -0.98591E-04 2103 0.256E-02 0.629E-02 DAV: 5 -0.242950498876E+04 0.39127E-04 -0.41843E-04 2022 0.221E-02 0.163E-02 DAV: 6 -0.242950499012E+04 -0.13638E-05 -0.65967E-05 1869 0.947E-03 645 F= -.24295050E+04 E0= -.24295884E+04 d E =-.981553E-03 trial-energy change: -0.000982 1 .order -0.000980 -0.001216 -0.000745 step: 0.6549(harm= 0.6549) dis= 0.01944 next Energy= -2429.505578 (dE=-0.157E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950115461E+04 0.38342E-02 -0.25632E+00 1704 0.190E+00 0.353E-01 DAV: 2 -0.242950607996E+04 -0.49254E-02 -0.56075E-02 1914 0.253E-01 0.194E-01 DAV: 3 -0.242950584590E+04 0.23406E-03 -0.27764E-03 2112 0.497E-02 0.140E-01 DAV: 4 -0.242950573672E+04 0.10918E-03 -0.26235E-03 2184 0.413E-02 0.104E-01 DAV: 5 -0.242950565293E+04 0.83787E-04 -0.11992E-03 2067 0.369E-02 0.444E-02 DAV: 6 -0.242950564512E+04 0.78073E-05 -0.32613E-04 2022 0.170E-02 0.285E-02 DAV: 7 -0.242950563637E+04 0.87480E-05 -0.38495E-05 1554 0.839E-03 646 F= -.24295056E+04 E0= -.24295895E+04 d E =-.162780E-02 curvature: -13.44 expect dE=-0.115E+00 dE for cont linesearch -0.409E-05 trial: gam= 1.35481 g(F)= 0.859E-02 g(S)= 0.000E+00 ort = 0.245E-03 (trialstep = 0.177E+00) search vector abs. value= 0.370E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950522863E+04 0.41650E-03 -0.94990E-01 1704 0.116E+00 0.215E-01 DAV: 2 -0.242950706039E+04 -0.18318E-02 -0.20839E-02 1923 0.155E-01 0.115E-01 DAV: 3 -0.242950696123E+04 0.99164E-04 -0.63994E-04 2094 0.277E-02 0.773E-02 DAV: 4 -0.242950695740E+04 0.38299E-05 -0.97582E-04 2112 0.261E-02 0.615E-02 DAV: 5 -0.242950690517E+04 0.52229E-04 -0.46566E-04 2076 0.217E-02 0.209E-02 DAV: 6 -0.242950690550E+04 -0.32542E-06 -0.82007E-05 1905 0.951E-03 647 F= -.24295069E+04 E0= -.24295911E+04 d E =-.126912E-02 trial-energy change: -0.001269 1 .order -0.001277 -0.001582 -0.000972 step: 0.4598(harm= 0.4598) dis= 0.01884 next Energy= -2429.507687 (dE=-0.205E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950355246E+04 0.33527E-02 -0.24082E+00 1704 0.184E+00 0.344E-01 DAV: 2 -0.242950814588E+04 -0.45934E-02 -0.52541E-02 1923 0.246E-01 0.183E-01 DAV: 3 -0.242950789075E+04 0.25513E-03 -0.15970E-03 2094 0.440E-02 0.122E-01 DAV: 4 -0.242950787901E+04 0.11736E-04 -0.24993E-03 2112 0.423E-02 0.973E-02 DAV: 5 -0.242950774396E+04 0.13505E-03 -0.11752E-03 2076 0.346E-02 0.290E-02 DAV: 6 -0.242950774608E+04 -0.21220E-05 -0.16835E-04 2022 0.145E-02 0.256E-02 DAV: 7 -0.242950773972E+04 0.63619E-05 -0.33938E-05 1491 0.733E-03 648 F= -.24295077E+04 E0= -.24295924E+04 d E =-.210335E-02 curvature: -9.55 expect dE=-0.520E-01 dE for cont linesearch -0.480E-05 trial: gam= 0.63673 g(F)= 0.545E-02 g(S)= 0.000E+00 ort = 0.432E-03 (trialstep = 0.234E+00) search vector abs. value= 0.156E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950756801E+04 0.17807E-03 -0.68789E-01 1704 0.985E-01 0.189E-01 DAV: 2 -0.242950893461E+04 -0.13666E-02 -0.15477E-02 1923 0.134E-01 0.110E-01 DAV: 3 -0.242950892025E+04 0.14356E-04 -0.14260E-03 2247 0.314E-02 0.104E-01 DAV: 4 -0.242950881807E+04 0.10218E-03 -0.86089E-04 2292 0.227E-02 0.579E-02 DAV: 5 -0.242950881040E+04 0.76669E-05 -0.33866E-04 2013 0.211E-02 0.246E-02 DAV: 6 -0.242950880402E+04 0.63795E-05 -0.12137E-04 1977 0.103E-02 0.137E-02 DAV: 7 -0.242950880173E+04 0.22903E-05 -0.10976E-05 1041 0.466E-03 649 F= -.24295088E+04 E0= -.24295932E+04 d E =-.106201E-02 trial-energy change: -0.001062 1 .order -0.001066 -0.001338 -0.000794 step: 0.5751(harm= 0.5751) dis= 0.01557 next Energy= -2429.509385 (dE=-0.165E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950677437E+04 0.20297E-02 -0.14651E+00 1704 0.144E+00 0.273E-01 DAV: 2 -0.242950962070E+04 -0.28463E-02 -0.32347E-02 1923 0.194E-01 0.150E-01 DAV: 3 -0.242950951650E+04 0.10419E-03 -0.16769E-03 2193 0.393E-02 0.124E-01 DAV: 4 -0.242950942988E+04 0.86622E-04 -0.16006E-03 2301 0.319E-02 0.977E-02 DAV: 5 -0.242950935975E+04 0.70135E-04 -0.84966E-04 2112 0.311E-02 0.329E-02 DAV: 6 -0.242950935471E+04 0.50351E-05 -0.24292E-04 2031 0.148E-02 0.211E-02 DAV: 7 -0.242950934929E+04 0.54164E-05 -0.27497E-05 1374 0.706E-03 650 F= -.24295093E+04 E0= -.24295931E+04 d E =-.160957E-02 curvature: -7.85 expect dE=-0.470E-01 dE for cont linesearch -0.484E-06 trial: gam= 1.19978 g(F)= 0.599E-02 g(S)= 0.000E+00 ort =-0.981E-04 (trialstep = 0.205E+00) search vector abs. value= 0.231E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950896380E+04 0.39091E-03 -0.77577E-01 1704 0.105E+00 0.194E-01 DAV: 2 -0.242951047140E+04 -0.15076E-02 -0.17076E-02 1923 0.140E-01 0.106E-01 DAV: 3 -0.242951040347E+04 0.67933E-04 -0.69854E-04 2121 0.272E-02 0.776E-02 DAV: 4 -0.242951038849E+04 0.14984E-04 -0.82187E-04 2301 0.235E-02 0.701E-02 DAV: 5 -0.242951036084E+04 0.27646E-04 -0.57968E-04 2202 0.221E-02 0.374E-02 DAV: 6 -0.242951034658E+04 0.14254E-04 -0.19023E-04 1995 0.114E-02 0.160E-02 DAV: 7 -0.242951034470E+04 0.18837E-05 -0.18053E-05 1149 0.537E-03 651 F= -.24295103E+04 E0= -.24295938E+04 d E =-.995407E-03 trial-energy change: -0.000995 1 .order -0.001005 -0.001201 -0.000809 step: 0.6265(harm= 0.6265) dis= 0.02089 next Energy= -2429.511187 (dE=-0.184E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950537712E+04 0.49695E-02 -0.32964E+00 1704 0.216E+00 0.398E-01 DAV: 2 -0.242951171586E+04 -0.63387E-02 -0.71771E-02 1923 0.288E-01 0.218E-01 DAV: 3 -0.242951141881E+04 0.29706E-03 -0.25945E-03 2130 0.543E-02 0.159E-01 DAV: 4 -0.242951138754E+04 0.31265E-04 -0.33200E-03 2364 0.482E-02 0.154E-01 DAV: 5 -0.242951122607E+04 0.16147E-03 -0.26415E-03 2220 0.457E-02 0.694E-02 DAV: 6 -0.242951118688E+04 0.39193E-04 -0.78944E-04 2031 0.228E-02 0.335E-02 DAV: 7 -0.242951117797E+04 0.89026E-05 -0.76931E-05 1914 0.104E-02 652 F= -.24295112E+04 E0= -.24295942E+04 d E =-.182868E-02 curvature: -12.31 expect dE=-0.107E+00 dE for cont linesearch -0.104E-05 trial: gam= 1.28918 g(F)= 0.868E-02 g(S)= 0.000E+00 ort = 0.140E-03 (trialstep = 0.170E+00) search vector abs. value= 0.392E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951078894E+04 0.39794E-03 -0.92659E-01 1704 0.114E+00 0.216E-01 DAV: 2 -0.242951260815E+04 -0.18192E-02 -0.20458E-02 1914 0.153E-01 0.117E-01 DAV: 3 -0.242951254598E+04 0.62171E-04 -0.10598E-03 2112 0.305E-02 0.922E-02 DAV: 4 -0.242951250169E+04 0.44287E-04 -0.10517E-03 2256 0.258E-02 0.736E-02 DAV: 5 -0.242951247292E+04 0.28773E-04 -0.57518E-04 2121 0.244E-02 0.371E-02 DAV: 6 -0.242951245970E+04 0.13221E-04 -0.22209E-04 2031 0.123E-02 0.164E-02 DAV: 7 -0.242951245782E+04 0.18844E-05 -0.18664E-05 1185 0.564E-03 653 F= -.24295125E+04 E0= -.24295957E+04 d E =-.127984E-02 trial-energy change: -0.001280 1 .order -0.001285 -0.001505 -0.001065 step: 0.5810(harm= 0.5810) dis= 0.02553 next Energy= -2429.513752 (dE=-0.257E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242950431416E+04 0.81455E-02 -0.54223E+00 1704 0.277E+00 0.515E-01 DAV: 2 -0.242951472076E+04 -0.10407E-01 -0.11794E-01 1923 0.368E-01 0.280E-01 DAV: 3 -0.242951428125E+04 0.43951E-03 -0.60205E-03 2112 0.709E-02 0.214E-01 DAV: 4 -0.242951407856E+04 0.20270E-03 -0.63657E-03 2283 0.624E-02 0.182E-01 DAV: 5 -0.242951383333E+04 0.24523E-03 -0.31925E-03 2157 0.593E-02 0.843E-02 DAV: 6 -0.242951377602E+04 0.57304E-04 -0.12749E-03 2058 0.300E-02 0.399E-02 DAV: 7 -0.242951376366E+04 0.12365E-04 -0.12122E-04 1977 0.136E-02 0.263E-02 DAV: 8 -0.242951375603E+04 0.76295E-05 -0.48597E-05 1887 0.915E-03 654 F= -.24295138E+04 E0= -.24295980E+04 d E =-.257805E-02 curvature: -12.86 expect dE=-0.118E+00 dE for cont linesearch -0.393E-05 trial: gam= 1.03534 g(F)= 0.915E-02 g(S)= 0.000E+00 ort = 0.346E-03 (trialstep = 0.230E+00) search vector abs. value= 0.430E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951215132E+04 0.16123E-02 -0.18559E+00 1704 0.162E+00 0.298E-01 DAV: 2 -0.242951572939E+04 -0.35781E-02 -0.40284E-02 1923 0.215E-01 0.165E-01 DAV: 3 -0.242951559679E+04 0.13260E-03 -0.18996E-03 2121 0.429E-02 0.134E-01 DAV: 4 -0.242951550718E+04 0.89605E-04 -0.22121E-03 2283 0.362E-02 0.108E-01 DAV: 5 -0.242951542233E+04 0.84853E-04 -0.10317E-03 2130 0.338E-02 0.402E-02 DAV: 6 -0.242951541347E+04 0.88573E-05 -0.33834E-04 2040 0.160E-02 0.229E-02 DAV: 7 -0.242951540834E+04 0.51378E-05 -0.33650E-05 1509 0.737E-03 655 F= -.24295154E+04 E0= -.24295999E+04 d E =-.165231E-02 trial-energy change: -0.001652 1 .order -0.001696 -0.002184 -0.001208 step: 0.5142(harm= 0.5142) dis= 0.02399 next Energy= -2429.516200 (dE=-0.244E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951117792E+04 0.42356E-02 -0.28440E+00 1704 0.200E+00 0.370E-01 DAV: 2 -0.242951666821E+04 -0.54903E-02 -0.61982E-02 1914 0.267E-01 0.205E-01 DAV: 3 -0.242951645952E+04 0.20869E-03 -0.30566E-03 2121 0.539E-02 0.165E-01 DAV: 4 -0.242951632240E+04 0.13711E-03 -0.34689E-03 2274 0.452E-02 0.133E-01 DAV: 5 -0.242951620597E+04 0.11644E-03 -0.16807E-03 2130 0.428E-02 0.586E-02 DAV: 6 -0.242951617741E+04 0.28554E-04 -0.60776E-04 2040 0.209E-02 0.289E-02 DAV: 7 -0.242951617051E+04 0.69039E-05 -0.58839E-05 1824 0.956E-03 656 F= -.24295162E+04 E0= -.24296008E+04 d E =-.241448E-02 curvature: -11.64 expect dE=-0.923E-01 dE for cont linesearch -0.235E-05 trial: gam= 0.84768 g(F)= 0.793E-02 g(S)= 0.000E+00 ort = 0.295E-03 (trialstep = 0.287E+00) search vector abs. value= 0.318E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951412138E+04 0.20560E-02 -0.21206E+00 1704 0.173E+00 0.323E-01 DAV: 2 -0.242951820689E+04 -0.40855E-02 -0.46206E-02 1923 0.231E-01 0.173E-01 DAV: 3 -0.242951800957E+04 0.19732E-03 -0.13988E-03 2112 0.413E-02 0.123E-01 DAV: 4 -0.242951804047E+04 -0.30900E-04 -0.22352E-03 2373 0.392E-02 0.137E-01 DAV: 5 -0.242951787993E+04 0.16053E-03 -0.16906E-03 2238 0.363E-02 0.461E-02 DAV: 6 -0.242951787420E+04 0.57351E-05 -0.37905E-04 2013 0.171E-02 0.266E-02 DAV: 7 -0.242951786767E+04 0.65301E-05 -0.43422E-05 1671 0.820E-03 657 F= -.24295179E+04 E0= -.24296018E+04 d E =-.169716E-02 trial-energy change: -0.001697 1 .order -0.001721 -0.002344 -0.001098 step: 0.5393(harm= 0.5393) dis= 0.02182 next Energy= -2429.518375 (dE=-0.220E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951545139E+04 0.24228E-02 -0.16475E+00 1704 0.152E+00 0.285E-01 DAV: 2 -0.242951861787E+04 -0.31665E-02 -0.35901E-02 1923 0.204E-01 0.152E-01 DAV: 3 -0.242951845559E+04 0.16228E-03 -0.10637E-03 2103 0.366E-02 0.107E-01 DAV: 4 -0.242951848274E+04 -0.27150E-04 -0.17846E-03 2382 0.351E-02 0.120E-01 DAV: 5 -0.242951835092E+04 0.13182E-03 -0.13065E-03 2274 0.322E-02 0.415E-02 DAV: 6 -0.242951834505E+04 0.58770E-05 -0.30296E-04 2013 0.154E-02 0.238E-02 DAV: 7 -0.242951833926E+04 0.57856E-05 -0.35409E-05 1563 0.757E-03 658 F= -.24295183E+04 E0= -.24296016E+04 d E =-.216875E-02 curvature: -10.48 expect dE=-0.889E-01 dE for cont linesearch -0.923E-06 trial: gam= 1.03408 g(F)= 0.849E-02 g(S)= 0.000E+00 ort = 0.167E-03 (trialstep = 0.307E+00) search vector abs. value= 0.349E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951559342E+04 0.27516E-02 -0.26673E+00 1704 0.194E+00 0.362E-01 DAV: 2 -0.242952075245E+04 -0.51590E-02 -0.58330E-02 1914 0.258E-01 0.199E-01 DAV: 3 -0.242952056959E+04 0.18286E-03 -0.30436E-03 2193 0.518E-02 0.162E-01 DAV: 4 -0.242952043308E+04 0.13651E-03 -0.27334E-03 2319 0.417E-02 0.129E-01 DAV: 5 -0.242952033124E+04 0.10184E-03 -0.16378E-03 2103 0.405E-02 0.495E-02 DAV: 6 -0.242952031530E+04 0.15942E-04 -0.56816E-04 2058 0.196E-02 0.280E-02 DAV: 7 -0.242952030669E+04 0.86061E-05 -0.41282E-05 1599 0.852E-03 659 F= -.24295203E+04 E0= -.24296034E+04 d E =-.196743E-02 trial-energy change: -0.001967 1 .order -0.001982 -0.002662 -0.001302 step: 0.6017(harm= 0.6017) dis= 0.02579 next Energy= -2429.520945 (dE=-0.261E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951655921E+04 0.37561E-02 -0.24470E+00 1704 0.186E+00 0.348E-01 DAV: 2 -0.242952131181E+04 -0.47526E-02 -0.53611E-02 1923 0.248E-01 0.191E-01 DAV: 3 -0.242952113854E+04 0.17327E-03 -0.26384E-03 2202 0.492E-02 0.154E-01 DAV: 4 -0.242952102393E+04 0.11461E-03 -0.24749E-03 2319 0.400E-02 0.124E-01 DAV: 5 -0.242952092241E+04 0.10152E-03 -0.14687E-03 2094 0.388E-02 0.449E-02 DAV: 6 -0.242952091188E+04 0.10527E-04 -0.48461E-04 2049 0.184E-02 0.269E-02 DAV: 7 -0.242952090364E+04 0.82453E-05 -0.37494E-05 1554 0.817E-03 660 F= -.24295209E+04 E0= -.24296040E+04 d E =-.256438E-02 curvature: -12.11 expect dE=-0.115E+00 dE for cont linesearch -0.214E-06 trial: gam= 1.13275 g(F)= 0.951E-02 g(S)= 0.000E+00 ort =-0.785E-04 (trialstep = 0.280E+00) search vector abs. value= 0.457E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951780951E+04 0.31024E-02 -0.28761E+00 1704 0.201E+00 0.367E-01 DAV: 2 -0.242952330519E+04 -0.54957E-02 -0.61835E-02 1887 0.266E-01 0.197E-01 DAV: 3 -0.242952298806E+04 0.31713E-03 -0.10978E-03 2076 0.421E-02 0.126E-01 DAV: 4 -0.242952302265E+04 -0.34586E-04 -0.25434E-03 2166 0.505E-02 0.116E-01 DAV: 5 -0.242952287054E+04 0.15211E-03 -0.17214E-03 2247 0.327E-02 0.439E-02 DAV: 6 -0.242952286684E+04 0.36918E-05 -0.15993E-04 1968 0.130E-02 0.298E-02 DAV: 7 -0.242952285942E+04 0.74189E-05 -0.52341E-05 1617 0.827E-03 661 F= -.24295229E+04 E0= -.24296066E+04 d E =-.195579E-02 trial-energy change: -0.001956 1 .order -0.001956 -0.002635 -0.001277 step: 0.5428(harm= 0.5428) dis= 0.02704 next Energy= -2429.523461 (dE=-0.256E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951898896E+04 0.38779E-02 -0.25490E+00 1704 0.189E+00 0.347E-01 DAV: 2 -0.242952385576E+04 -0.48668E-02 -0.54861E-02 1914 0.251E-01 0.186E-01 DAV: 3 -0.242952357353E+04 0.28223E-03 -0.99710E-04 2076 0.402E-02 0.118E-01 DAV: 4 -0.242952358885E+04 -0.15321E-04 -0.22812E-03 2103 0.478E-02 0.981E-02 DAV: 5 -0.242952345772E+04 0.13113E-03 -0.15337E-03 2175 0.308E-02 0.351E-02 DAV: 6 -0.242952345394E+04 0.37772E-05 -0.10243E-04 1959 0.120E-02 0.267E-02 DAV: 7 -0.242952344836E+04 0.55838E-05 -0.45406E-05 1572 0.789E-03 662 F= -.24295234E+04 E0= -.24296079E+04 d E =-.254472E-02 curvature: -13.15 expect dE=-0.127E+00 dE for cont linesearch -0.748E-07 trial: gam= 0.96179 g(F)= 0.964E-02 g(S)= 0.000E+00 ort =-0.510E-04 (trialstep = 0.332E+00) search vector abs. value= 0.432E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242951892164E+04 0.45323E-02 -0.38204E+00 1704 0.231E+00 0.428E-01 DAV: 2 -0.242952620272E+04 -0.72811E-02 -0.82403E-02 1896 0.307E-01 0.231E-01 DAV: 3 -0.242952580281E+04 0.39991E-03 -0.22419E-03 2103 0.523E-02 0.157E-01 DAV: 4 -0.242952587350E+04 -0.70691E-04 -0.43858E-03 2337 0.546E-02 0.161E-01 DAV: 5 -0.242952560260E+04 0.27090E-03 -0.22638E-03 2256 0.453E-02 0.531E-02 DAV: 6 -0.242952560153E+04 0.10714E-05 -0.46609E-04 1995 0.198E-02 0.344E-02 DAV: 7 -0.242952559133E+04 0.10197E-04 -0.73699E-05 1860 0.105E-02 0.212E-02 DAV: 8 -0.242952558751E+04 0.38171E-05 -0.23507E-05 1365 0.671E-03 663 F= -.24295256E+04 E0= -.24296098E+04 d E =-.213916E-02 trial-energy change: -0.002139 1 .order -0.002154 -0.003186 -0.001122 step: 0.5129(harm= 0.5129) dis= 0.02511 next Energy= -2429.525908 (dE=-0.246E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242952387167E+04 0.17197E-02 -0.11305E+00 1704 0.126E+00 0.233E-01 DAV: 2 -0.242952602949E+04 -0.21578E-02 -0.24394E-02 1914 0.167E-01 0.125E-01 DAV: 3 -0.242952590430E+04 0.12519E-03 -0.61165E-04 2085 0.279E-02 0.819E-02 DAV: 4 -0.242952591808E+04 -0.13772E-04 -0.12507E-03 2229 0.304E-02 0.748E-02 DAV: 5 -0.242952584625E+04 0.71830E-04 -0.70578E-04 2220 0.233E-02 0.251E-02 DAV: 6 -0.242952584749E+04 -0.12468E-05 -0.91407E-05 1950 0.957E-03 664 F= -.24295258E+04 E0= -.24296098E+04 d E =-.239914E-02 curvature: -11.55 expect dE=-0.978E-01 dE for cont linesearch -0.607E-05 trial: gam= 0.86726 g(F)= 0.847E-02 g(S)= 0.000E+00 ort =-0.476E-03 (trialstep = 0.368E+00) search vector abs. value= 0.332E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242952158068E+04 0.42656E-02 -0.35902E+00 1704 0.225E+00 0.417E-01 DAV: 2 -0.242952838360E+04 -0.68029E-02 -0.78122E-02 1905 0.300E-01 0.228E-01 DAV: 3 -0.242952804434E+04 0.33926E-03 -0.38911E-03 2094 0.574E-02 0.160E-01 DAV: 4 -0.242952793213E+04 0.11221E-03 -0.41630E-03 2112 0.492E-02 0.121E-01 DAV: 5 -0.242952778589E+04 0.14623E-03 -0.20547E-03 2094 0.443E-02 0.617E-02 DAV: 6 -0.242952776328E+04 0.22612E-04 -0.56803E-04 2166 0.216E-02 0.363E-02 DAV: 7 -0.242952775121E+04 0.12072E-04 -0.67578E-05 1833 0.102E-02 0.213E-02 DAV: 8 -0.242952774508E+04 0.61320E-05 -0.37148E-05 1716 0.850E-03 665 F= -.24295277E+04 E0= -.24296108E+04 d E =-.189759E-02 trial-energy change: -0.001898 1 .order -0.001935 -0.002969 -0.000901 step: 0.5288(harm= 0.5288) dis= 0.02296 next Energy= -2429.527978 (dE=-0.213E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242952671370E+04 0.10375E-02 -0.68135E-01 1704 0.979E-01 0.181E-01 DAV: 2 -0.242952800408E+04 -0.12904E-02 -0.14806E-02 1914 0.131E-01 0.992E-02 DAV: 3 -0.242952793671E+04 0.67361E-04 -0.73227E-04 2094 0.253E-02 0.697E-02 DAV: 4 -0.242952791344E+04 0.23279E-04 -0.78539E-04 2112 0.219E-02 0.543E-02 DAV: 5 -0.242952788343E+04 0.30008E-04 -0.44709E-04 2103 0.202E-02 0.323E-02 DAV: 6 -0.242952787460E+04 0.88322E-05 -0.13588E-04 2013 0.103E-02 0.155E-02 DAV: 7 -0.242952787223E+04 0.23666E-05 -0.13787E-05 1095 0.492E-03 666 F= -.24295279E+04 E0= -.24296104E+04 d E =-.202474E-02 curvature: -10.91 expect dE=-0.928E-01 dE for cont linesearch -0.768E-05 trial: gam= 0.97924 g(F)= 0.851E-02 g(S)= 0.000E+00 ort =-0.484E-03 (trialstep = 0.400E+00) search vector abs. value= 0.326E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242952259958E+04 0.52750E-02 -0.41993E+00 1704 0.243E+00 0.457E-01 DAV: 2 -0.242953056035E+04 -0.79608E-02 -0.89997E-02 1914 0.321E-01 0.239E-01 DAV: 3 -0.242953009148E+04 0.46886E-03 -0.20841E-03 2085 0.533E-02 0.156E-01 DAV: 4 -0.242953021849E+04 -0.12701E-03 -0.46980E-03 2202 0.600E-02 0.163E-01 DAV: 5 -0.242952989893E+04 0.31957E-03 -0.33807E-03 2229 0.485E-02 0.664E-02 DAV: 6 -0.242952988249E+04 0.16432E-04 -0.47068E-04 2013 0.201E-02 0.367E-02 DAV: 7 -0.242952987190E+04 0.10589E-04 -0.73832E-05 1869 0.105E-02 0.230E-02 DAV: 8 -0.242952986711E+04 0.47962E-05 -0.26063E-05 1446 0.700E-03 667 F= -.24295299E+04 E0= -.24296130E+04 d E =-.199488E-02 trial-energy change: -0.001995 1 .order -0.002027 -0.003217 -0.000836 step: 0.5409(harm= 0.5409) dis= 0.02358 next Energy= -2429.530045 (dE=-0.217E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242952907764E+04 0.79426E-03 -0.51715E-01 1704 0.852E-01 0.162E-01 DAV: 2 -0.242953006787E+04 -0.99023E-03 -0.11168E-02 1914 0.113E-01 0.842E-02 DAV: 3 -0.242953000970E+04 0.58171E-04 -0.25667E-04 2094 0.194E-02 0.547E-02 DAV: 4 -0.242953001443E+04 -0.47233E-05 -0.45610E-04 2211 0.210E-02 0.517E-02 DAV: 5 -0.242952998565E+04 0.28775E-04 -0.37362E-04 2193 0.171E-02 0.251E-02 DAV: 6 -0.242952998159E+04 0.40615E-05 -0.63117E-05 1617 0.735E-03 668 F= -.24295300E+04 E0= -.24296134E+04 d E =-.210936E-02 curvature: -10.99 expect dE=-0.923E-01 dE for cont linesearch -0.364E-05 trial: gam= 0.91226 g(F)= 0.840E-02 g(S)= 0.000E+00 ort =-0.329E-03 (trialstep = 0.429E+00) search vector abs. value= 0.279E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242952496405E+04 0.50216E-02 -0.40846E+00 1704 0.239E+00 0.449E-01 DAV: 2 -0.242953267856E+04 -0.77145E-02 -0.87987E-02 1932 0.319E-01 0.239E-01 DAV: 3 -0.242953221607E+04 0.46249E-03 -0.22918E-03 2076 0.553E-02 0.160E-01 DAV: 4 -0.242953230731E+04 -0.91241E-04 -0.42853E-03 2310 0.563E-02 0.183E-01 DAV: 5 -0.242953199769E+04 0.30961E-03 -0.33624E-03 2319 0.478E-02 0.703E-02 DAV: 6 -0.242953197751E+04 0.20186E-04 -0.63311E-04 2004 0.221E-02 0.373E-02 DAV: 7 -0.242953196568E+04 0.11824E-04 -0.10647E-04 1968 0.117E-02 0.240E-02 DAV: 8 -0.242953195903E+04 0.66546E-05 -0.41894E-05 1806 0.859E-03 669 F= -.24295320E+04 E0= -.24296162E+04 d E =-.197744E-02 trial-energy change: -0.001977 1 .order -0.002016 -0.003471 -0.000561 step: 0.5112(harm= 0.5112) dis= 0.02080 next Energy= -2429.532052 (dE=-0.207E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953171861E+04 0.24707E-03 -0.15210E-01 1704 0.462E-01 0.884E-02 DAV: 2 -0.242953200990E+04 -0.29129E-03 -0.33275E-03 1959 0.622E-02 0.461E-02 DAV: 3 -0.242953199173E+04 0.18167E-04 -0.87338E-05 2013 0.113E-02 0.302E-02 DAV: 4 -0.242953199011E+04 0.16248E-05 -0.13130E-04 1725 0.112E-02 0.277E-02 DAV: 5 -0.242953198128E+04 0.88257E-05 -0.96369E-05 1527 0.955E-03 670 F= -.24295320E+04 E0= -.24296164E+04 d E =-.199969E-02 curvature: -8.82 expect dE=-0.591E-01 dE for cont linesearch -0.474E-05 trial: gam= 0.82455 g(F)= 0.671E-02 g(S)= 0.000E+00 ort =-0.388E-03 (trialstep = 0.445E+00) search vector abs. value= 0.196E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242952831713E+04 0.36730E-02 -0.30356E+00 1704 0.207E+00 0.394E-01 DAV: 2 -0.242953407400E+04 -0.57569E-02 -0.65553E-02 1932 0.276E-01 0.209E-01 DAV: 3 -0.242953375264E+04 0.32136E-03 -0.20046E-03 2103 0.513E-02 0.149E-01 DAV: 4 -0.242953375749E+04 -0.48547E-05 -0.27676E-03 2355 0.474E-02 0.154E-01 DAV: 5 -0.242953356829E+04 0.18920E-03 -0.25300E-03 2265 0.433E-02 0.666E-02 DAV: 6 -0.242953353447E+04 0.33823E-04 -0.68006E-04 2049 0.216E-02 0.316E-02 DAV: 7 -0.242953352753E+04 0.69358E-05 -0.80912E-05 1905 0.104E-02 671 F= -.24295335E+04 E0= -.24296170E+04 d E =-.154625E-02 trial-energy change: -0.001546 1 .order -0.001540 -0.002842 -0.000238 step: 0.4857(harm= 0.4857) dis= 0.01668 next Energy= -2429.533532 (dE=-0.155E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953347945E+04 0.55015E-04 -0.25429E-02 1716 0.189E-01 0.419E-02 DAV: 2 -0.242953353377E+04 -0.54318E-04 -0.63257E-04 1986 0.270E-02 0.212E-02 DAV: 3 -0.242953353126E+04 0.25085E-05 -0.55399E-05 1410 0.720E-03 672 F= -.24295335E+04 E0= -.24296170E+04 d E =-.154998E-02 curvature: -7.45 expect dE=-0.403E-01 dE for cont linesearch -0.125E-05 trial: gam= 0.72015 g(F)= 0.541E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.453E+00) search vector abs. value= 0.107E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953197468E+04 0.15591E-02 -0.17330E+00 1704 0.157E+00 0.314E-01 DAV: 2 -0.242953523851E+04 -0.32638E-02 -0.38522E-02 1968 0.212E-01 0.173E-01 DAV: 3 -0.242953507706E+04 0.16144E-03 -0.36411E-03 2139 0.499E-02 0.137E-01 DAV: 4 -0.242953491678E+04 0.16028E-03 -0.26261E-03 2265 0.376E-02 0.990E-02 DAV: 5 -0.242953488142E+04 0.35357E-04 -0.11813E-03 2193 0.366E-02 0.727E-02 DAV: 6 -0.242953481852E+04 0.62902E-04 -0.62118E-04 2130 0.218E-02 0.237E-02 DAV: 7 -0.242953481843E+04 0.85900E-07 -0.75974E-05 1923 0.965E-03 673 F= -.24295348E+04 E0= -.24296177E+04 d E =-.128717E-02 trial-energy change: -0.001287 1 .order -0.001336 -0.002509 -0.000162 step: 0.4893(harm= 0.4845) dis= 0.01245 next Energy= -2429.534825 (dE=-0.129E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953479463E+04 0.23895E-04 -0.11154E-02 1734 0.126E-01 0.293E-02 DAV: 2 -0.242953481795E+04 -0.23329E-04 -0.28922E-04 2040 0.184E-02 0.153E-02 DAV: 3 -0.242953481596E+04 0.19933E-05 -0.33936E-05 1257 0.562E-03 674 F= -.24295348E+04 E0= -.24296177E+04 d E =-.128470E-02 curvature: -4.58 expect dE=-0.198E-01 dE for cont linesearch -0.661E-08 trial: gam= 0.79858 g(F)= 0.431E-02 g(S)= 0.000E+00 ort = 0.124E-04 (trialstep = 0.460E+00) search vector abs. value= 0.728E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953399528E+04 0.82267E-03 -0.12118E+00 1704 0.131E+00 0.262E-01 DAV: 2 -0.242953632271E+04 -0.23274E-02 -0.28141E-02 1977 0.179E-01 0.165E-01 DAV: 3 -0.242953621773E+04 0.10498E-03 -0.53766E-03 2130 0.521E-02 0.139E-01 DAV: 4 -0.242953597481E+04 0.24292E-03 -0.19357E-03 2193 0.341E-02 0.793E-02 DAV: 5 -0.242953600401E+04 -0.29195E-04 -0.11301E-03 2166 0.306E-02 0.802E-02 DAV: 6 -0.242953592134E+04 0.82665E-04 -0.62832E-04 2175 0.208E-02 0.181E-02 DAV: 7 -0.242953592520E+04 -0.38584E-05 -0.57505E-05 1914 0.897E-03 675 F= -.24295359E+04 E0= -.24296196E+04 d E =-.110924E-02 trial-energy change: -0.001109 1 .order -0.001131 -0.001989 -0.000273 step: 0.5337(harm= 0.5337) dis= 0.01118 next Energy= -2429.535969 (dE=-0.115E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953588812E+04 0.33227E-04 -0.30887E-02 1716 0.209E-01 0.446E-02 DAV: 2 -0.242953595318E+04 -0.65067E-04 -0.81205E-04 2031 0.302E-02 0.295E-02 DAV: 3 -0.242953594737E+04 0.58123E-05 -0.18726E-04 1509 0.997E-03 0.238E-02 DAV: 4 -0.242953593965E+04 0.77242E-05 -0.56610E-05 1212 0.641E-03 676 F= -.24295359E+04 E0= -.24296198E+04 d E =-.112368E-02 curvature: -4.50 expect dE=-0.190E-01 dE for cont linesearch -0.829E-06 trial: gam= 0.90030 g(F)= 0.422E-02 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.475E+00) search vector abs. value= 0.634E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953516779E+04 0.77958E-03 -0.11258E+00 1704 0.126E+00 0.257E-01 DAV: 2 -0.242953726870E+04 -0.21009E-02 -0.24948E-02 1977 0.171E-01 0.136E-01 DAV: 3 -0.242953713495E+04 0.13375E-03 -0.17619E-03 2103 0.378E-02 0.992E-02 DAV: 4 -0.242953705836E+04 0.76588E-04 -0.15520E-03 2112 0.300E-02 0.733E-02 DAV: 5 -0.242953702392E+04 0.34435E-04 -0.84541E-04 2157 0.281E-02 0.529E-02 DAV: 6 -0.242953699889E+04 0.25038E-04 -0.30359E-04 2166 0.145E-02 0.211E-02 DAV: 7 -0.242953699650E+04 0.23904E-05 -0.25909E-05 1401 0.685E-03 677 F= -.24295370E+04 E0= -.24296210E+04 d E =-.105685E-02 trial-energy change: -0.001057 1 .order -0.001078 -0.002053 -0.000103 step: 0.5001(harm= 0.5001) dis= 0.00973 next Energy= -2429.537020 (dE=-0.108E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953699003E+04 0.88564E-05 -0.32047E-03 1734 0.676E-02 0.177E-02 DAV: 2 -0.242953699758E+04 -0.75469E-05 -0.96580E-05 2004 0.107E-02 678 F= -.24295370E+04 E0= -.24296210E+04 d E =-.105793E-02 curvature: -3.67 expect dE=-0.131E-01 dE for cont linesearch -0.361E-07 trial: gam= 0.81848 g(F)= 0.356E-02 g(S)= 0.000E+00 ort =-0.250E-04 (trialstep = 0.480E+00) search vector abs. value= 0.460E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953667060E+04 0.31943E-03 -0.81714E-01 1704 0.108E+00 0.221E-01 DAV: 2 -0.242953818170E+04 -0.15111E-02 -0.18060E-02 1995 0.147E-01 0.120E-01 DAV: 3 -0.242953810951E+04 0.72191E-04 -0.14941E-03 2157 0.360E-02 0.103E-01 DAV: 4 -0.242953801469E+04 0.94824E-04 -0.11886E-03 2265 0.279E-02 0.708E-02 DAV: 5 -0.242953797407E+04 0.40612E-04 -0.54468E-04 2121 0.257E-02 0.355E-02 DAV: 6 -0.242953796166E+04 0.12415E-04 -0.24647E-04 2085 0.140E-02 0.177E-02 DAV: 7 -0.242953795822E+04 0.34406E-05 -0.29766E-05 1356 0.668E-03 679 F= -.24295380E+04 E0= -.24296211E+04 d E =-.960642E-03 trial-energy change: -0.000961 1 .order -0.000951 -0.001701 -0.000201 step: 0.5443(harm= 0.5443) dis= 0.00901 next Energy= -2429.537962 (dE=-0.964E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953794173E+04 0.19934E-04 -0.14708E-02 1716 0.145E-01 0.319E-02 DAV: 2 -0.242953796934E+04 -0.27616E-04 -0.35670E-04 2040 0.208E-02 0.169E-02 DAV: 3 -0.242953796635E+04 0.29866E-05 -0.41203E-05 1356 0.594E-03 680 F= -.24295380E+04 E0= -.24296210E+04 d E =-.968778E-03 curvature: -3.53 expect dE=-0.131E-01 dE for cont linesearch -0.456E-06 trial: gam= 0.99411 g(F)= 0.370E-02 g(S)= 0.000E+00 ort = 0.770E-04 (trialstep = 0.460E+00) search vector abs. value= 0.493E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953769574E+04 0.27360E-03 -0.81505E-01 1704 0.108E+00 0.230E-01 DAV: 2 -0.242953925106E+04 -0.15553E-02 -0.19141E-02 1995 0.148E-01 0.131E-01 DAV: 3 -0.242953914281E+04 0.10825E-03 -0.28263E-03 2130 0.403E-02 0.101E-01 DAV: 4 -0.242953901232E+04 0.13049E-03 -0.12227E-03 2112 0.261E-02 0.560E-02 DAV: 5 -0.242953899335E+04 0.18970E-04 -0.40439E-04 2049 0.232E-02 0.271E-02 DAV: 6 -0.242953898933E+04 0.40191E-05 -0.13521E-04 2031 0.111E-02 0.175E-02 DAV: 7 -0.242953898646E+04 0.28723E-05 -0.21338E-05 1086 0.544E-03 681 F= -.24295390E+04 E0= -.24296220E+04 d E =-.102010E-02 trial-energy change: -0.001020 1 .order -0.001037 -0.001736 -0.000338 step: 0.5708(harm= 0.5708) dis= 0.00972 next Energy= -2429.539044 (dE=-0.108E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953894464E+04 0.44687E-04 -0.47691E-02 1716 0.260E-01 0.579E-02 DAV: 2 -0.242953904277E+04 -0.98124E-04 -0.11882E-03 2022 0.367E-02 0.334E-02 DAV: 3 -0.242953903618E+04 0.65899E-05 -0.19492E-04 1662 0.109E-02 0.271E-02 DAV: 4 -0.242953902679E+04 0.93835E-05 -0.70792E-05 1338 0.712E-03 682 F= -.24295390E+04 E0= -.24296220E+04 d E =-.106044E-02 curvature: -3.73 expect dE=-0.149E-01 dE for cont linesearch -0.255E-05 trial: gam= 1.03233 g(F)= 0.400E-02 g(S)= 0.000E+00 ort = 0.184E-03 (trialstep = 0.418E+00) search vector abs. value= 0.569E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242953890820E+04 0.12798E-03 -0.77386E-01 1704 0.105E+00 0.209E-01 DAV: 2 -0.242954031237E+04 -0.14042E-02 -0.16947E-02 1977 0.141E-01 0.118E-01 DAV: 3 -0.242954022365E+04 0.88713E-04 -0.15198E-03 2157 0.355E-02 0.943E-02 DAV: 4 -0.242954013607E+04 0.87580E-04 -0.93248E-04 2229 0.253E-02 0.618E-02 DAV: 5 -0.242954012377E+04 0.12304E-04 -0.55103E-04 2121 0.242E-02 0.487E-02 DAV: 6 -0.242954009365E+04 0.30123E-04 -0.33234E-04 2112 0.148E-02 0.169E-02 DAV: 7 -0.242954009225E+04 0.13946E-05 -0.31698E-05 1473 0.664E-03 683 F= -.24295401E+04 E0= -.24296239E+04 d E =-.106546E-02 trial-energy change: -0.001065 1 .order -0.001088 -0.001748 -0.000429 step: 0.5533(harm= 0.5533) dis= 0.01005 next Energy= -2429.540185 (dE=-0.116E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954002905E+04 0.64593E-04 -0.82369E-02 1704 0.342E-01 0.702E-02 DAV: 2 -0.242954018408E+04 -0.15502E-03 -0.19285E-03 1995 0.473E-02 0.398E-02 DAV: 3 -0.242954017220E+04 0.11877E-04 -0.25007E-04 1923 0.129E-02 0.318E-02 DAV: 4 -0.242954015871E+04 0.13490E-04 -0.13626E-04 1491 0.872E-03 0.192E-02 DAV: 5 -0.242954015439E+04 0.43240E-05 -0.57524E-05 1590 0.100E-02 684 F= -.24295402E+04 E0= -.24296242E+04 d E =-.112759E-02 curvature: -3.76 expect dE=-0.168E-01 dE for cont linesearch -0.370E-06 trial: gam= 1.06711 g(F)= 0.448E-02 g(S)= 0.000E+00 ort = 0.748E-04 (trialstep = 0.364E+00) search vector abs. value= 0.695E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954006267E+04 0.96038E-04 -0.71441E-01 1704 0.101E+00 0.207E-01 DAV: 2 -0.242954142909E+04 -0.13664E-02 -0.16039E-02 1968 0.137E-01 0.119E-01 DAV: 3 -0.242954141009E+04 0.19000E-04 -0.22814E-03 2265 0.380E-02 0.118E-01 DAV: 4 -0.242954125195E+04 0.15814E-03 -0.11555E-03 2301 0.264E-02 0.588E-02 DAV: 5 -0.242954124135E+04 0.10606E-04 -0.37320E-04 2040 0.231E-02 0.282E-02 DAV: 6 -0.242954123329E+04 0.80544E-05 -0.17186E-04 2067 0.117E-02 0.153E-02 DAV: 7 -0.242954123095E+04 0.23439E-05 -0.15843E-05 1077 0.537E-03 685 F= -.24295412E+04 E0= -.24296251E+04 d E =-.107656E-02 trial-energy change: -0.001077 1 .order -0.001090 -0.001660 -0.000520 step: 0.5306(harm= 0.5306) dis= 0.01063 next Energy= -2429.541363 (dE=-0.121E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954110853E+04 0.12476E-03 -0.14891E-01 1704 0.460E-01 0.957E-02 DAV: 2 -0.242954140069E+04 -0.29216E-03 -0.34116E-03 1995 0.629E-02 0.551E-02 DAV: 3 -0.242954139572E+04 0.49703E-05 -0.49387E-04 2211 0.176E-02 0.545E-02 DAV: 4 -0.242954136166E+04 0.34061E-04 -0.25900E-04 1770 0.125E-02 0.274E-02 DAV: 5 -0.242954135991E+04 0.17459E-05 -0.89787E-05 1950 0.113E-02 686 F= -.24295414E+04 E0= -.24296250E+04 d E =-.120553E-02 curvature: -4.05 expect dE=-0.188E-01 dE for cont linesearch -0.626E-06 trial: gam= 0.99616 g(F)= 0.465E-02 g(S)= 0.000E+00 ort =-0.104E-03 (trialstep = 0.376E+00) search vector abs. value= 0.734E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954127089E+04 0.90770E-04 -0.78371E-01 1704 0.106E+00 0.207E-01 DAV: 2 -0.242954271473E+04 -0.14438E-02 -0.17098E-02 1986 0.143E-01 0.114E-01 DAV: 3 -0.242954262121E+04 0.93517E-04 -0.96904E-04 2121 0.334E-02 0.855E-02 DAV: 4 -0.242954257015E+04 0.51059E-04 -0.80784E-04 2247 0.256E-02 0.675E-02 DAV: 5 -0.242954254048E+04 0.29673E-04 -0.60056E-04 2166 0.246E-02 0.445E-02 DAV: 6 -0.242954251869E+04 0.21788E-04 -0.29756E-04 2085 0.143E-02 0.186E-02 DAV: 7 -0.242954251568E+04 0.30106E-05 -0.35054E-05 1410 0.671E-03 687 F= -.24295425E+04 E0= -.24296255E+04 d E =-.115577E-02 trial-energy change: -0.001156 1 .order -0.001148 -0.001712 -0.000583 step: 0.5712(harm= 0.5712) dis= 0.01183 next Energy= -2429.542658 (dE=-0.130E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954230938E+04 0.20931E-03 -0.20996E-01 1704 0.547E-01 0.109E-01 DAV: 2 -0.242954269910E+04 -0.38972E-03 -0.46590E-03 1995 0.746E-02 0.593E-02 DAV: 3 -0.242954266873E+04 0.30369E-04 -0.26850E-04 2094 0.178E-02 0.437E-02 DAV: 4 -0.242954265253E+04 0.16199E-04 -0.24147E-04 2031 0.138E-02 0.332E-02 DAV: 5 -0.242954263605E+04 0.16479E-04 -0.12352E-04 1950 0.139E-02 0.178E-02 DAV: 6 -0.242954263326E+04 0.27988E-05 -0.62245E-05 1527 0.732E-03 688 F= -.24295426E+04 E0= -.24296251E+04 d E =-.127334E-02 curvature: -4.61 expect dE=-0.261E-01 dE for cont linesearch -0.203E-05 trial: gam= 1.22525 g(F)= 0.566E-02 g(S)= 0.000E+00 ort =-0.180E-03 (trialstep = 0.264E+00) search vector abs. value= 0.115E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954274077E+04 -0.10472E-03 -0.61587E-01 1704 0.935E-01 0.186E-01 DAV: 2 -0.242954394569E+04 -0.12049E-02 -0.14285E-02 1959 0.128E-01 0.119E-01 DAV: 3 -0.242954390506E+04 0.40629E-04 -0.26960E-03 2193 0.377E-02 0.107E-01 DAV: 4 -0.242954377113E+04 0.13392E-03 -0.10490E-03 2238 0.241E-02 0.571E-02 DAV: 5 -0.242954378969E+04 -0.18554E-04 -0.56473E-04 2148 0.221E-02 0.546E-02 DAV: 6 -0.242954374932E+04 0.40369E-04 -0.31738E-04 2103 0.151E-02 0.130E-02 DAV: 7 -0.242954375104E+04 -0.17238E-05 -0.26830E-05 1455 0.611E-03 689 F= -.24295438E+04 E0= -.24296265E+04 d E =-.111779E-02 trial-energy change: -0.001118 1 .order -0.001105 -0.001437 -0.000774 step: 0.5727(harm= 0.5727) dis= 0.01497 next Energy= -2429.544190 (dE=-0.156E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954282862E+04 0.92070E-03 -0.83974E-01 1704 0.109E+00 0.218E-01 DAV: 2 -0.242954447636E+04 -0.16477E-02 -0.19512E-02 1977 0.149E-01 0.139E-01 DAV: 3 -0.242954441752E+04 0.58838E-04 -0.37440E-03 2193 0.443E-02 0.125E-01 DAV: 4 -0.242954423067E+04 0.18685E-03 -0.14318E-03 2238 0.285E-02 0.671E-02 DAV: 5 -0.242954425536E+04 -0.24687E-04 -0.79617E-04 2157 0.260E-02 0.651E-02 DAV: 6 -0.242954419668E+04 0.58680E-04 -0.44448E-04 2121 0.180E-02 0.152E-02 DAV: 7 -0.242954419907E+04 -0.23885E-05 -0.41084E-05 1770 0.756E-03 690 F= -.24295442E+04 E0= -.24296274E+04 d E =-.156581E-02 curvature: -6.08 expect dE=-0.403E-01 dE for cont linesearch -0.541E-08 trial: gam= 1.06115 g(F)= 0.663E-02 g(S)= 0.000E+00 ort =-0.101E-04 (trialstep = 0.275E+00) search vector abs. value= 0.137E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954424352E+04 -0.46848E-04 -0.80057E-01 1704 0.107E+00 0.204E-01 DAV: 2 -0.242954576849E+04 -0.15250E-02 -0.18158E-02 1950 0.145E-01 0.129E-01 DAV: 3 -0.242954570556E+04 0.62932E-04 -0.28799E-03 2148 0.402E-02 0.111E-01 DAV: 4 -0.242954555777E+04 0.14779E-03 -0.12423E-03 2202 0.271E-02 0.651E-02 DAV: 5 -0.242954556959E+04 -0.11825E-04 -0.69701E-04 2139 0.255E-02 0.632E-02 DAV: 6 -0.242954551499E+04 0.54607E-04 -0.40513E-04 2184 0.170E-02 0.152E-02 DAV: 7 -0.242954551582E+04 -0.83618E-06 -0.36178E-05 1725 0.747E-03 691 F= -.24295455E+04 E0= -.24296294E+04 d E =-.131676E-02 trial-energy change: -0.001317 1 .order -0.001336 -0.001822 -0.000849 step: 0.5158(harm= 0.5158) dis= 0.01464 next Energy= -2429.545905 (dE=-0.171E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954490083E+04 0.61415E-03 -0.60983E-01 1704 0.930E-01 0.178E-01 DAV: 2 -0.242954605836E+04 -0.11575E-02 -0.13829E-02 1968 0.127E-01 0.112E-01 DAV: 3 -0.242954600759E+04 0.50770E-04 -0.21654E-03 2166 0.354E-02 0.979E-02 DAV: 4 -0.242954589167E+04 0.11591E-03 -0.95203E-04 2202 0.239E-02 0.572E-02 DAV: 5 -0.242954589523E+04 -0.35532E-05 -0.52156E-04 2121 0.228E-02 0.543E-02 DAV: 6 -0.242954585298E+04 0.42252E-04 -0.30820E-04 2130 0.153E-02 0.137E-02 DAV: 7 -0.242954585303E+04 -0.58426E-07 -0.30071E-05 1590 0.690E-03 692 F= -.24295459E+04 E0= -.24296303E+04 d E =-.165397E-02 curvature: -5.32 expect dE=-0.316E-01 dE for cont linesearch -0.606E-07 trial: gam= 0.89964 g(F)= 0.594E-02 g(S)= 0.000E+00 ort =-0.394E-04 (trialstep = 0.324E+00) search vector abs. value= 0.116E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954554579E+04 0.30719E-03 -0.96361E-01 1704 0.117E+00 0.228E-01 DAV: 2 -0.242954736046E+04 -0.18147E-02 -0.20820E-02 1950 0.156E-01 0.122E-01 DAV: 3 -0.242954725037E+04 0.11009E-03 -0.78607E-04 2148 0.321E-02 0.938E-02 DAV: 4 -0.242954722266E+04 0.27713E-04 -0.96278E-04 2391 0.276E-02 0.875E-02 DAV: 5 -0.242954715908E+04 0.63579E-04 -0.74689E-04 2175 0.257E-02 0.327E-02 DAV: 6 -0.242954715336E+04 0.57225E-05 -0.23485E-04 2049 0.131E-02 0.175E-02 DAV: 7 -0.242954715042E+04 0.29403E-05 -0.24272E-05 1140 0.588E-03 693 F= -.24295472E+04 E0= -.24296311E+04 d E =-.129738E-02 trial-energy change: -0.001297 1 .order -0.001292 -0.001911 -0.000673 step: 0.4992(harm= 0.4992) dis= 0.01297 next Energy= -2429.547328 (dE=-0.147E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954685405E+04 0.29931E-03 -0.28451E-01 1704 0.635E-01 0.126E-01 DAV: 2 -0.242954739426E+04 -0.54022E-03 -0.62032E-03 1950 0.854E-02 0.662E-02 DAV: 3 -0.242954735866E+04 0.35599E-04 -0.21510E-04 2130 0.175E-02 0.485E-02 DAV: 4 -0.242954735389E+04 0.47687E-05 -0.29567E-04 2211 0.156E-02 0.479E-02 DAV: 5 -0.242954733268E+04 0.21212E-04 -0.21661E-04 2094 0.146E-02 0.195E-02 DAV: 6 -0.242954732984E+04 0.28381E-05 -0.74639E-05 1545 0.748E-03 694 F= -.24295473E+04 E0= -.24296308E+04 d E =-.147681E-02 curvature: -4.92 expect dE=-0.254E-01 dE for cont linesearch -0.142E-06 trial: gam= 0.81856 g(F)= 0.517E-02 g(S)= 0.000E+00 ort =-0.580E-04 (trialstep = 0.359E+00) search vector abs. value= 0.830E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954712471E+04 0.20798E-03 -0.85911E-01 1704 0.111E+00 0.221E-01 DAV: 2 -0.242954871809E+04 -0.15934E-02 -0.18928E-02 1977 0.150E-01 0.117E-01 DAV: 3 -0.242954861721E+04 0.10088E-03 -0.12020E-03 2103 0.336E-02 0.891E-02 DAV: 4 -0.242954856391E+04 0.53291E-04 -0.11500E-03 2220 0.277E-02 0.729E-02 DAV: 5 -0.242954851956E+04 0.44358E-04 -0.69709E-04 2166 0.259E-02 0.461E-02 DAV: 6 -0.242954849680E+04 0.22754E-04 -0.27848E-04 2139 0.144E-02 0.182E-02 DAV: 7 -0.242954849363E+04 0.31748E-05 -0.31008E-05 1392 0.687E-03 695 F= -.24295485E+04 E0= -.24296314E+04 d E =-.116378E-02 trial-energy change: -0.001164 1 .order -0.001160 -0.001837 -0.000484 step: 0.4869(harm= 0.4869) dis= 0.01052 next Energy= -2429.548577 (dE=-0.125E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954838537E+04 0.11143E-03 -0.11007E-01 1704 0.396E-01 0.810E-02 DAV: 2 -0.242954859169E+04 -0.20632E-03 -0.24774E-03 1995 0.545E-02 0.424E-02 DAV: 3 -0.242954857611E+04 0.15579E-04 -0.16962E-04 2040 0.125E-02 0.317E-02 DAV: 4 -0.242954856701E+04 0.91024E-05 -0.15864E-04 1500 0.102E-02 0.248E-02 DAV: 5 -0.242954855819E+04 0.88116E-05 -0.86184E-05 1797 0.106E-02 696 F= -.24295486E+04 E0= -.24296312E+04 d E =-.122835E-02 curvature: -3.95 expect dE=-0.166E-01 dE for cont linesearch -0.927E-06 trial: gam= 0.82792 g(F)= 0.421E-02 g(S)= 0.000E+00 ort =-0.140E-03 (trialstep = 0.384E+00) search vector abs. value= 0.609E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954838006E+04 0.18694E-03 -0.73443E-01 1704 0.102E+00 0.206E-01 DAV: 2 -0.242954974578E+04 -0.13657E-02 -0.16174E-02 1977 0.139E-01 0.111E-01 DAV: 3 -0.242954965950E+04 0.86280E-04 -0.10115E-03 2157 0.320E-02 0.872E-02 DAV: 4 -0.242954960139E+04 0.58107E-04 -0.82794E-04 2247 0.247E-02 0.643E-02 DAV: 5 -0.242954958044E+04 0.20947E-04 -0.52863E-04 2166 0.230E-02 0.420E-02 DAV: 6 -0.242954955984E+04 0.20609E-04 -0.27434E-04 2076 0.134E-02 0.163E-02 DAV: 7 -0.242954955784E+04 0.19964E-05 -0.27317E-05 1311 0.636E-03 697 F= -.24295496E+04 E0= -.24296330E+04 d E =-.999645E-03 trial-energy change: -0.001000 1 .order -0.000987 -0.001572 -0.000402 step: 0.5161(harm= 0.5161) dis= 0.00937 next Energy= -2429.549614 (dE=-0.106E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.242954948054E+04 0.79300E-04 -0.86659E-02 1704 0.351E-01 0.723E-02 DAV: 2 -0.242954964514E+04 -0.16461E-03 -0.19541E-03 1995 0.483E-02 0.382E-02 DAV: 3 -0.242954963224E+04 0.12905E-04 -0.11632E-04 1860 0.113E-02 0.287E-02 DAV: 4 -0.242954962503E+04 0.72079E-05 -0.10230E-04 1455 0.909E-03 0.214E-02