running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.407373435323E+04 0.40737E+04 -0.27998E+05 4256 0.142E+03 DAV: 2 -0.399016290377E+03 -0.44728E+04 -0.43763E+04 5184 0.352E+02 DAV: 3 -0.743904513183E+03 -0.34489E+03 -0.34350E+03 5568 0.105E+02 DAV: 4 -0.750994498184E+03 -0.70900E+01 -0.70716E+01 5888 0.149E+01 DAV: 5 -0.751424524514E+03 -0.43003E+00 -0.42990E+00 6720 0.237E+00 0.133E+02 DAV: 6 -0.673394390336E+03 0.78030E+02 -0.32568E+02 5088 0.292E+01 0.766E+01 DAV: 7 -0.673559580928E+03 -0.16519E+00 -0.21570E+01 5280 0.762E+00 0.126E+01 DAV: 8 -0.673403440748E+03 0.15614E+00 -0.12681E+00 5664 0.220E+00 0.401E+00 DAV: 9 -0.673403838538E+03 -0.39779E-03 -0.23971E-01 5216 0.110E+00 0.106E+00 DAV: 10 -0.673411568136E+03 -0.77296E-02 -0.58238E-02 5856 0.570E-01 0.537E-01 DAV: 11 -0.673414158257E+03 -0.25901E-02 -0.11924E-02 5024 0.249E-01 0.258E-01 DAV: 12 -0.673414424188E+03 -0.26593E-03 -0.41943E-03 4992 0.156E-01 0.840E-02 DAV: 13 -0.673414446509E+03 -0.22322E-04 -0.14917E-03 5248 0.965E-02 0.575E-02 DAV: 14 -0.673414462108E+03 -0.15598E-04 -0.55883E-04 5152 0.547E-02 0.327E-02 DAV: 15 -0.673414456703E+03 0.54048E-05 -0.86273E-05 5696 0.224E-02 1 F= -.68555797E+03 E0= -.68555797E+03 d E =-.685558E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.337E+01 g(S)= 0.159E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.353E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671695584279E+03 0.17189E+01 -0.48082E+02 4800 0.417E+01 0.156E+01 DAV: 2 -0.672281329783E+03 -0.58575E+00 -0.15193E+01 5344 0.713E+00 0.101E+01 DAV: 3 -0.672000029120E+03 0.28130E+00 -0.12771E+00 5184 0.223E+00 0.576E+00 DAV: 4 -0.671942328665E+03 0.57700E-01 -0.24461E-01 5312 0.107E+00 0.176E+00 DAV: 5 -0.671938868671E+03 0.34600E-02 -0.51761E-02 5504 0.529E-01 0.422E-01 DAV: 6 -0.671938032822E+03 0.83585E-03 -0.14815E-02 5184 0.228E-01 0.246E-01 DAV: 7 -0.671937429831E+03 0.60299E-03 -0.20445E-03 5184 0.918E-02 0.122E-01 DAV: 8 -0.671937292637E+03 0.13719E-03 -0.53303E-04 5216 0.553E-02 0.446E-02 DAV: 9 -0.671937243488E+03 0.49149E-04 -0.14702E-04 5568 0.322E-02 0.240E-02 DAV: 10 -0.671937240292E+03 0.31964E-05 -0.58437E-05 5504 0.172E-02 2 F= -.68397554E+03 E0= -.68397554E+03 d E =0.158243E+01 trial-energy change: 1.582433 1 .order 1.754645 -3.526826 7.036116 step: 0.3563(harm= 0.3339) dis= 0.02283 next Energy= -686.194108 (dE=-0.636E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674075787973E+03 -0.21385E+01 -0.19976E+02 4224 0.270E+01 0.127E+01 DAV: 2 -0.674203447812E+03 -0.12766E+00 -0.63940E+00 5376 0.471E+00 0.526E+00 DAV: 3 -0.674102433944E+03 0.10101E+00 -0.54807E-01 5184 0.154E+00 0.213E+00 DAV: 4 -0.674088259306E+03 0.14175E-01 -0.11142E-01 5344 0.662E-01 0.567E-01 DAV: 5 -0.674087469548E+03 0.78976E-03 -0.10304E-02 5280 0.226E-01 0.260E-01 DAV: 6 -0.674087130013E+03 0.33954E-03 -0.20106E-03 5504 0.910E-02 0.118E-01 DAV: 7 -0.674087000289E+03 0.12972E-03 -0.39587E-04 5344 0.510E-02 0.496E-02 DAV: 8 -0.674086955155E+03 0.45134E-04 -0.17362E-04 5376 0.351E-02 0.232E-02 DAV: 9 -0.674086945130E+03 0.10025E-04 -0.70212E-05 5440 0.227E-02 0.121E-02 DAV: 10 -0.674086945544E+03 -0.41393E-06 -0.14352E-05 3744 0.984E-03 3 F= -.68619241E+03 E0= -.68619241E+03 d E =-.634436E+00 curvature: -0.17 expect dE=-0.232E+00 dE for cont linesearch -0.235E-04 trial: gam= 0.40049 g(F)= 0.131E+01 g(S)= 0.759E-01 ort =-0.223E-01 (trialstep = 0.871E+00) search vector abs. value= 0.194E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674697418169E+03 -0.61047E+00 -0.11598E+02 4384 0.204E+01 0.747E+00 DAV: 2 -0.674684312798E+03 0.13105E-01 -0.30499E+00 5280 0.321E+00 0.394E+00 DAV: 3 -0.674613654032E+03 0.70659E-01 -0.24136E-01 5216 0.988E-01 0.227E+00 DAV: 4 -0.674604378832E+03 0.92752E-02 -0.56241E-02 5376 0.500E-01 0.747E-01 DAV: 5 -0.674604245531E+03 0.13330E-03 -0.80063E-03 5344 0.201E-01 0.202E-01 DAV: 6 -0.674604067722E+03 0.17781E-03 -0.19286E-03 5312 0.929E-02 0.104E-01 DAV: 7 -0.674604019151E+03 0.48571E-04 -0.30781E-04 5376 0.384E-02 0.494E-02 DAV: 8 -0.674603998365E+03 0.20786E-04 -0.76977E-05 5728 0.245E-02 0.193E-02 DAV: 9 -0.674603992180E+03 0.61855E-05 -0.20668E-05 4256 0.124E-02 4 F= -.68659743E+03 E0= -.68659743E+03 d E =-.405021E+00 trial-energy change: -0.405021 1 .order -0.410328 -1.203438 0.382783 step: 0.6578(harm= 0.6610) dis= 0.03752 next Energy= -686.644405 (dE=-0.452E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674630331524E+03 -0.26333E-01 -0.69584E+00 4416 0.500E+00 0.195E+00 DAV: 2 -0.674628149112E+03 0.21824E-02 -0.18282E-01 5216 0.789E-01 0.874E-01 DAV: 3 -0.674624148039E+03 0.40011E-02 -0.14434E-02 5248 0.247E-01 0.421E-01 DAV: 4 -0.674623742299E+03 0.40574E-03 -0.33424E-03 5408 0.118E-01 0.153E-01 DAV: 5 -0.674623773802E+03 -0.31503E-04 -0.41190E-04 5312 0.445E-02 0.465E-02 DAV: 6 -0.674623780206E+03 -0.64037E-05 -0.76254E-05 5376 0.189E-02 5 F= -.68664452E+03 E0= -.68664452E+03 d E =-.452109E+00 curvature: -0.46 expect dE=-0.546E+00 dE for cont linesearch -0.152E-05 trial: gam= 0.85524 g(F)= 0.115E+01 g(S)= 0.230E-01 ort =-0.252E-02 (trialstep = 0.620E+00) search vector abs. value= 0.259E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674965176362E+03 -0.34140E+00 -0.90403E+01 4224 0.181E+01 0.548E+00 DAV: 2 -0.675024113495E+03 -0.58937E-01 -0.22987E+00 5184 0.279E+00 0.310E+00 DAV: 3 -0.674984657456E+03 0.39456E-01 -0.99044E-02 5344 0.684E-01 0.149E+00 DAV: 4 -0.674977981242E+03 0.66762E-02 -0.42656E-02 5248 0.407E-01 0.391E-01 DAV: 5 -0.674977673352E+03 0.30789E-03 -0.69000E-03 5824 0.191E-01 0.220E-01 DAV: 6 -0.674977619167E+03 0.54185E-04 -0.11422E-03 5312 0.670E-02 0.826E-02 DAV: 7 -0.674977536909E+03 0.82258E-04 -0.22836E-04 5216 0.363E-02 0.320E-02 DAV: 8 -0.674977530325E+03 0.65836E-05 -0.53261E-05 5152 0.157E-02 6 F= -.68693412E+03 E0= -.68693412E+03 d E =-.289598E+00 trial-energy change: -0.289598 1 .order -0.286730 -0.728245 0.154784 step: 0.5130(harm= 0.5113) dis= 0.03338 next Energy= -686.947453 (dE=-0.303E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674979543217E+03 -0.20063E-02 -0.26967E+00 4352 0.312E+00 0.891E-01 DAV: 2 -0.674981252818E+03 -0.17096E-02 -0.70676E-02 5184 0.482E-01 0.570E-01 DAV: 3 -0.674980197603E+03 0.10552E-02 -0.22646E-03 5312 0.105E-01 0.339E-01 DAV: 4 -0.674979904501E+03 0.29310E-03 -0.17287E-03 5344 0.832E-02 0.739E-02 DAV: 5 -0.674979909572E+03 -0.50713E-05 -0.30991E-04 5664 0.382E-02 0.495E-02 DAV: 6 -0.674979915611E+03 -0.60384E-05 -0.52399E-05 5184 0.134E-02 7 F= -.68694761E+03 E0= -.68694761E+03 d E =-.303094E+00 curvature: -0.56 expect dE=-0.214E+00 dE for cont linesearch -0.102E-09 trial: gam= 0.30839 g(F)= 0.374E+00 g(S)= 0.602E-02 ort = 0.217E-04 (trialstep = 0.599E+00) search vector abs. value= 0.626E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675078698978E+03 -0.98789E-01 -0.21229E+01 4224 0.875E+00 0.333E+00 DAV: 2 -0.675107715942E+03 -0.29017E-01 -0.64780E-01 5376 0.147E+00 0.184E+00 DAV: 3 -0.675096720741E+03 0.10995E-01 -0.27049E-02 5248 0.363E-01 0.847E-01 DAV: 4 -0.675095252528E+03 0.14682E-02 -0.10817E-02 5312 0.213E-01 0.209E-01 DAV: 5 -0.675095095972E+03 0.15656E-03 -0.19134E-03 5472 0.104E-01 0.907E-02 DAV: 6 -0.675095055402E+03 0.40569E-04 -0.28604E-04 5248 0.334E-02 0.443E-02 DAV: 7 -0.675095021867E+03 0.33535E-04 -0.12735E-04 5184 0.224E-02 0.172E-02 DAV: 8 -0.675095018253E+03 0.36147E-05 -0.18379E-05 3904 0.119E-02 8 F= -.68705475E+03 E0= -.68705475E+03 d E =-.107142E+00 trial-energy change: -0.107142 1 .order -0.106543 -0.227413 0.014327 step: 0.5636(harm= 0.5631) dis= 0.02130 next Energy= -687.055173 (dE=-0.108E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675094897144E+03 0.12472E-03 -0.72854E-02 4608 0.512E-01 0.189E-01 DAV: 2 -0.675094999876E+03 -0.10273E-03 -0.22974E-03 5376 0.871E-02 0.112E-01 DAV: 3 -0.675094965741E+03 0.34135E-04 -0.83042E-05 5248 0.198E-02 0.588E-02 DAV: 4 -0.675094963250E+03 0.24912E-05 -0.42453E-05 5056 0.130E-02 9 F= -.68705519E+03 E0= -.68705519E+03 d E =-.107574E+00 curvature: -0.46 expect dE=-0.216E+00 dE for cont linesearch -0.804E-10 trial: gam= 1.22583 g(F)= 0.437E+00 g(S)= 0.294E-01 ort = 0.104E-04 (trialstep = 0.263E+00) search vector abs. value= 0.141E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675223759693E+03 -0.12879E+00 -0.74690E+00 4224 0.503E+00 0.128E+00 DAV: 2 -0.675226454471E+03 -0.26948E-02 -0.18627E-01 5152 0.769E-01 0.454E-01 DAV: 3 -0.675223842148E+03 0.26123E-02 -0.72090E-03 5376 0.179E-01 0.225E-01 DAV: 4 -0.675223427946E+03 0.41420E-03 -0.22915E-03 5536 0.985E-02 0.976E-02 DAV: 5 -0.675223403682E+03 0.24264E-04 -0.33699E-04 5248 0.427E-02 0.464E-02 DAV: 6 -0.675223393560E+03 0.10122E-04 -0.53905E-05 5472 0.158E-02 0.249E-02 DAV: 7 -0.675223384999E+03 0.85612E-05 -0.82664E-06 3584 0.888E-03 10 F= -.68716631E+03 E0= -.68716631E+03 d E =-.111121E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.111121 1 .order -0.111045 -0.122788 -0.099301 step: 1.0529(harm= 1.3761) dis= 0.05932 next Energy= -687.376144 (dE=-0.321E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675469692314E+03 -0.24630E+00 -0.67266E+01 4224 0.151E+01 0.378E+00 DAV: 2 -0.675498836172E+03 -0.29144E-01 -0.16576E+00 5152 0.228E+00 0.137E+00 DAV: 3 -0.675474696894E+03 0.24139E-01 -0.67978E-02 5376 0.541E-01 0.667E-01 DAV: 4 -0.675471170028E+03 0.35269E-02 -0.19288E-02 5408 0.283E-01 0.298E-01 DAV: 5 -0.675471054484E+03 0.11554E-03 -0.30359E-03 5472 0.127E-01 0.137E-01 DAV: 6 -0.675471025300E+03 0.29184E-04 -0.43830E-04 5856 0.466E-02 0.705E-02 DAV: 7 -0.675470988882E+03 0.36417E-04 -0.89891E-05 5824 0.267E-02 0.337E-02 DAV: 8 -0.675470971752E+03 0.17131E-04 -0.33530E-05 4736 0.175E-02 0.109E-02 DAV: 9 -0.675470967033E+03 0.47185E-05 -0.92067E-06 3616 0.879E-03 11 F= -.68736014E+03 E0= -.68736014E+03 d E =-.304958E+00 curvature: -1.90 expect dE=-0.100E+01 dE for cont linesearch -0.174E-01 ZBRENT: extrapolating opt : 1.3926 next Energy= -687.379421 (dE=-0.324E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675514412766E+03 -0.43441E-01 -0.12468E+01 4224 0.644E+00 0.164E+00 DAV: 2 -0.675519312114E+03 -0.48993E-02 -0.30802E-01 5120 0.982E-01 0.584E-01 DAV: 3 -0.675515026705E+03 0.42854E-02 -0.11653E-02 5376 0.227E-01 0.291E-01 DAV: 4 -0.675514328652E+03 0.69805E-03 -0.39851E-03 5408 0.130E-01 0.125E-01 DAV: 5 -0.675514294616E+03 0.34036E-04 -0.57186E-04 5408 0.550E-02 0.621E-02 DAV: 6 -0.675514280435E+03 0.14181E-04 -0.92611E-05 5856 0.206E-02 0.326E-02 DAV: 7 -0.675514267047E+03 0.13388E-04 -0.14827E-05 3840 0.125E-02 0.128E-02 DAV: 8 -0.675514263606E+03 0.34415E-05 -0.78053E-06 3552 0.736E-03 12 F= -.68737951E+03 E0= -.68737951E+03 d E =-.324319E+00 curvature: -2.11 expect dE=-0.186E+01 dE for cont linesearch -0.117E-05 trial: gam= 1.90916 g(F)= 0.863E+00 g(S)= 0.180E-01 ort = 0.886E-03 (trialstep = 0.114E+00) search vector abs. value= 0.601E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675614096164E+03 -0.99829E-01 -0.62055E+00 4224 0.442E+00 0.126E+00 DAV: 2 -0.675618888522E+03 -0.47924E-02 -0.15409E-01 5280 0.687E-01 0.563E-01 DAV: 3 -0.675616519432E+03 0.23691E-02 -0.64611E-03 5184 0.170E-01 0.302E-01 DAV: 4 -0.675616038836E+03 0.48060E-03 -0.19932E-03 5184 0.960E-02 0.100E-01 DAV: 5 -0.675616012375E+03 0.26461E-04 -0.34291E-04 5632 0.421E-02 0.367E-02 DAV: 6 -0.675615996587E+03 0.15788E-04 -0.60214E-05 5184 0.164E-02 0.177E-02 DAV: 7 -0.675615987172E+03 0.94152E-05 -0.11317E-05 3648 0.899E-03 13 F= -.68746466E+03 E0= -.68746466E+03 d E =-.851529E-01 trial-energy change: -0.085153 1 .order -0.085139 -0.100984 -0.069293 step: 0.3647(harm= 0.3647) dis= 0.03847 next Energy= -687.540400 (dE=-0.161E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675718903917E+03 -0.10291E+00 -0.29624E+01 4224 0.966E+00 0.271E+00 DAV: 2 -0.675743148163E+03 -0.24244E-01 -0.74134E-01 5280 0.151E+00 0.123E+00 DAV: 3 -0.675731717461E+03 0.11431E-01 -0.31451E-02 5184 0.374E-01 0.657E-01 DAV: 4 -0.675729395673E+03 0.23218E-02 -0.94920E-03 5184 0.211E-01 0.226E-01 DAV: 5 -0.675729288992E+03 0.10668E-03 -0.16906E-03 5568 0.944E-02 0.806E-02 DAV: 6 -0.675729231233E+03 0.57759E-04 -0.30627E-04 5184 0.368E-02 0.386E-02 DAV: 7 -0.675729197106E+03 0.34126E-04 -0.61683E-05 5248 0.200E-02 0.172E-02 DAV: 8 -0.675729183062E+03 0.14045E-04 -0.17727E-05 4096 0.140E-02 0.914E-03 DAV: 9 -0.675729178345E+03 0.47171E-05 -0.10863E-05 3648 0.991E-03 14 F= -.68754117E+03 E0= -.68754117E+03 d E =-.161668E+00 curvature: -1.24 expect dE=-0.266E+00 dE for cont linesearch -0.116E-04 trial: gam= 0.22789 g(F)= 0.170E+00 g(S)= 0.439E-01 ort = 0.748E-02 (trialstep = 0.165E+00) search vector abs. value= 0.530E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675751494648E+03 -0.22312E-01 -0.11487E+00 4352 0.202E+00 0.465E-01 DAV: 2 -0.675751689983E+03 -0.19534E-03 -0.28830E-02 5376 0.323E-01 0.242E-01 DAV: 3 -0.675751214336E+03 0.47565E-03 -0.16837E-03 5184 0.846E-02 0.124E-01 DAV: 4 -0.675751096618E+03 0.11772E-03 -0.43270E-04 5344 0.441E-02 0.504E-02 DAV: 5 -0.675751086388E+03 0.10230E-04 -0.70675E-05 5440 0.234E-02 0.197E-02 DAV: 6 -0.675751091338E+03 -0.49497E-05 -0.29625E-05 4800 0.113E-02 15 F= -.68757280E+03 E0= -.68757280E+03 d E =-.316270E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.031627 1 .order -0.031648 -0.035465 -0.027832 step: 0.6581(harm= 0.7644) dis= 0.02114 next Energy= -687.623564 (dE=-0.824E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675774726420E+03 -0.23640E-01 -0.10335E+01 4224 0.605E+00 0.139E+00 DAV: 2 -0.675776494147E+03 -0.17677E-02 -0.26120E-01 5376 0.971E-01 0.729E-01 DAV: 3 -0.675772237526E+03 0.42566E-02 -0.14646E-02 5184 0.251E-01 0.378E-01 DAV: 4 -0.675771093503E+03 0.11440E-02 -0.39281E-03 5344 0.133E-01 0.152E-01 DAV: 5 -0.675770965914E+03 0.12759E-03 -0.65858E-04 5824 0.708E-02 0.590E-02 DAV: 6 -0.675770982106E+03 -0.16192E-04 -0.24492E-04 5184 0.327E-02 0.379E-02 DAV: 7 -0.675770979351E+03 0.27554E-05 -0.29389E-05 5152 0.126E-02 16 F= -.68762168E+03 E0= -.68762168E+03 d E =-.805086E-01 curvature: -0.91 expect dE=-0.208E+00 dE for cont linesearch -0.144E-02 trial: gam= 0.94849 g(F)= 0.209E+00 g(S)= 0.198E-01 ort = 0.290E-01 (trialstep = 0.183E+00) search vector abs. value= 0.761E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675796915879E+03 -0.25934E-01 -0.19894E+00 4288 0.273E+00 0.970E-01 DAV: 2 -0.675792858507E+03 0.40574E-02 -0.59227E-02 5280 0.458E-01 0.303E-01 DAV: 3 -0.675791491088E+03 0.13674E-02 -0.49718E-03 5184 0.139E-01 0.151E-01 DAV: 4 -0.675791280630E+03 0.21046E-03 -0.93303E-04 5504 0.647E-02 0.755E-02 DAV: 5 -0.675791276320E+03 0.43104E-05 -0.15953E-04 5632 0.270E-02 0.342E-02 DAV: 6 -0.675791284935E+03 -0.86148E-05 -0.36452E-05 4896 0.129E-02 17 F= -.68766193E+03 E0= -.68766193E+03 d E =-.402501E-01 trial-energy change: -0.040250 1 .order -0.040339 -0.047030 -0.033647 step: 0.7308(harm= 0.6441) dis= 0.03276 next Energy= -687.709819 (dE=-0.881E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675821577656E+03 -0.30301E-01 -0.17709E+01 4224 0.815E+00 0.292E+00 DAV: 2 -0.675785374235E+03 0.36203E-01 -0.53390E-01 5280 0.137E+00 0.906E-01 DAV: 3 -0.675773355570E+03 0.12019E-01 -0.43974E-02 5184 0.415E-01 0.453E-01 DAV: 4 -0.675771364536E+03 0.19910E-02 -0.85057E-03 5504 0.197E-01 0.219E-01 DAV: 5 -0.675771236429E+03 0.12811E-03 -0.14200E-03 5792 0.804E-02 0.105E-01 DAV: 6 -0.675771258734E+03 -0.22305E-04 -0.33538E-04 5408 0.391E-02 0.623E-02 DAV: 7 -0.675771268258E+03 -0.95236E-05 -0.61656E-05 5568 0.203E-02 18 F= -.68770136E+03 E0= -.68770136E+03 d E =-.796801E-01 curvature: -0.92 expect dE=-0.240E+00 dE for cont linesearch -0.182E-02 ZBRENT: interpolating opt : 0.6353 next Energy= -687.703215 (dE=-0.815E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675784984306E+03 -0.13726E-01 -0.53761E-01 4544 0.142E+00 0.502E-01 DAV: 2 -0.675783897458E+03 0.10868E-02 -0.15905E-02 5312 0.238E-01 0.159E-01 DAV: 3 -0.675783530853E+03 0.36661E-03 -0.13392E-03 5152 0.716E-02 0.814E-02 DAV: 4 -0.675783464934E+03 0.65918E-04 -0.24443E-04 5472 0.329E-02 0.412E-02 DAV: 5 -0.675783451649E+03 0.13285E-04 -0.42927E-05 5440 0.136E-02 0.173E-02 DAV: 6 -0.675783447047E+03 0.46022E-05 -0.80879E-06 3136 0.644E-03 19 F= -.68770318E+03 E0= -.68770318E+03 d E =-.814995E-01 curvature: -0.94 expect dE=-0.170E+00 dE for cont linesearch -0.462E-06 trial: gam= 1.00678 g(F)= 0.175E+00 g(S)= 0.702E-02 ort = 0.613E-03 (trialstep = 0.218E+00) search vector abs. value= 0.954E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675798695020E+03 -0.15243E-01 -0.32995E+00 4224 0.343E+00 0.102E+00 DAV: 2 -0.675790074887E+03 0.86201E-02 -0.99348E-02 5376 0.586E-01 0.386E-01 DAV: 3 -0.675788044204E+03 0.20307E-02 -0.77108E-03 5088 0.167E-01 0.175E-01 DAV: 4 -0.675787828119E+03 0.21609E-03 -0.13788E-03 5536 0.740E-02 0.889E-02 DAV: 5 -0.675787835215E+03 -0.70959E-05 -0.17308E-04 5856 0.280E-02 0.428E-02 DAV: 6 -0.675787852005E+03 -0.16790E-04 -0.38585E-05 5056 0.134E-02 0.161E-02 DAV: 7 -0.675787857502E+03 -0.54973E-05 -0.67075E-06 3616 0.665E-03 20 F= -.68773642E+03 E0= -.68773642E+03 d E =-.332371E-01 trial-energy change: -0.033237 1 .order -0.033390 -0.039778 -0.027003 step: 0.8630(harm= 0.6796) dis= 0.04129 next Energy= -687.772354 (dE=-0.692E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675821804435E+03 -0.33952E-01 -0.28736E+01 4224 0.101E+01 0.304E+00 DAV: 2 -0.675746032396E+03 0.75772E-01 -0.88262E-01 5376 0.174E+00 0.114E+00 DAV: 3 -0.675728536600E+03 0.17496E-01 -0.65088E-02 5088 0.488E-01 0.519E-01 DAV: 4 -0.675726455192E+03 0.20814E-02 -0.12470E-02 5536 0.223E-01 0.259E-01 DAV: 5 -0.675726395451E+03 0.59741E-04 -0.14931E-03 6048 0.826E-02 0.128E-01 DAV: 6 -0.675726446993E+03 -0.51542E-04 -0.32817E-04 5632 0.389E-02 0.511E-02 DAV: 7 -0.675726460617E+03 -0.13624E-04 -0.68557E-05 5952 0.195E-02 0.261E-02 DAV: 8 -0.675726463520E+03 -0.29039E-05 -0.13587E-05 3680 0.979E-03 21 F= -.68775994E+03 E0= -.68775994E+03 d E =-.567614E-01 curvature: -1.50 expect dE=-0.368E+00 dE for cont linesearch -0.372E-02 ZBRENT: interpolating opt : 0.6808 next Energy= -687.764379 (dE=-0.612E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675762613811E+03 -0.36153E-01 -0.22924E+00 4224 0.286E+00 0.844E-01 DAV: 2 -0.675756703482E+03 0.59103E-02 -0.67815E-02 5376 0.487E-01 0.324E-01 DAV: 3 -0.675755276098E+03 0.14274E-02 -0.56526E-03 5088 0.142E-01 0.146E-01 DAV: 4 -0.675755102936E+03 0.17316E-03 -0.93266E-04 5536 0.608E-02 0.765E-02 DAV: 5 -0.675755073144E+03 0.29791E-04 -0.12613E-04 5792 0.235E-02 0.353E-02 DAV: 6 -0.675755060389E+03 0.12756E-04 -0.26751E-05 4704 0.111E-02 0.130E-02 DAV: 7 -0.675755054802E+03 0.55862E-05 -0.50624E-06 3424 0.552E-03 22 F= -.68776458E+03 E0= -.68776458E+03 d E =-.613975E-01 curvature: -1.78 expect dE=-0.287E+00 dE for cont linesearch -0.585E-06 trial: gam= 0.69939 g(F)= 0.154E+00 g(S)= 0.671E-02 ort =-0.559E-03 (trialstep = 0.311E+00) search vector abs. value= 0.627E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675771385496E+03 -0.16325E-01 -0.48691E+00 4224 0.427E+00 0.126E+00 DAV: 2 -0.675770866574E+03 0.51892E-03 -0.13139E-01 5344 0.676E-01 0.449E-01 DAV: 3 -0.675768849967E+03 0.20166E-02 -0.62213E-03 5248 0.160E-01 0.228E-01 DAV: 4 -0.675768490414E+03 0.35955E-03 -0.23057E-03 5728 0.102E-01 0.957E-02 DAV: 5 -0.675768496156E+03 -0.57425E-05 -0.28121E-04 5504 0.391E-02 0.573E-02 DAV: 6 -0.675768507325E+03 -0.11168E-04 -0.90796E-05 5408 0.190E-02 0.309E-02 DAV: 7 -0.675768510751E+03 -0.34265E-05 -0.10401E-05 3712 0.105E-02 23 F= -.68780497E+03 E0= -.68780497E+03 d E =-.403903E-01 trial-energy change: -0.040390 1 .order -0.040421 -0.049973 -0.030868 step: 0.8129(harm= 0.8129) dis= 0.03158 next Energy= -687.829937 (dE=-0.654E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675757432935E+03 0.11074E-01 -0.12696E+01 4224 0.691E+00 0.203E+00 DAV: 2 -0.675755869597E+03 0.15633E-02 -0.34499E-01 5344 0.109E+00 0.725E-01 DAV: 3 -0.675750621695E+03 0.52479E-02 -0.16100E-02 5184 0.258E-01 0.369E-01 DAV: 4 -0.675749658970E+03 0.96272E-03 -0.60832E-03 5760 0.166E-01 0.156E-01 DAV: 5 -0.675749654823E+03 0.41471E-05 -0.75019E-04 5472 0.639E-02 0.936E-02 DAV: 6 -0.675749670388E+03 -0.15565E-04 -0.24241E-04 5408 0.312E-02 0.501E-02 DAV: 7 -0.675749672723E+03 -0.23345E-05 -0.33057E-05 4832 0.173E-02 24 F= -.68782970E+03 E0= -.68782970E+03 d E =-.651174E-01 curvature: -1.58 expect dE=-0.350E+00 dE for cont linesearch -0.277E-05 trial: gam= 1.35097 g(F)= 0.213E+00 g(S)= 0.817E-02 ort =-0.105E-02 (trialstep = 0.189E+00) search vector abs. value= 0.136E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675768278592E+03 -0.18608E-01 -0.39002E+00 4224 0.376E+00 0.717E-01 DAV: 2 -0.675771726547E+03 -0.34480E-02 -0.92507E-02 5344 0.584E-01 0.393E-01 DAV: 3 -0.675770580568E+03 0.11460E-02 -0.36970E-03 5440 0.127E-01 0.215E-01 DAV: 4 -0.675770260644E+03 0.31992E-03 -0.17316E-03 5184 0.860E-02 0.899E-02 DAV: 5 -0.675770234273E+03 0.26371E-04 -0.28000E-04 5824 0.462E-02 0.346E-02 DAV: 6 -0.675770242778E+03 -0.85051E-05 -0.76907E-05 5088 0.176E-02 25 F= -.68786337E+03 E0= -.68786337E+03 d E =-.336735E-01 trial-energy change: -0.033674 1 .order -0.033696 -0.041513 -0.025878 step: 0.5025(harm= 0.5025) dis= 0.02923 next Energy= -687.884808 (dE=-0.551E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675764820012E+03 0.54143E-02 -0.10670E+01 4224 0.623E+00 0.119E+00 DAV: 2 -0.675774088585E+03 -0.92686E-02 -0.25265E-01 5376 0.965E-01 0.651E-01 DAV: 3 -0.675770983412E+03 0.31052E-02 -0.10023E-02 5344 0.209E-01 0.358E-01 DAV: 4 -0.675770086797E+03 0.89661E-03 -0.47490E-03 5184 0.143E-01 0.150E-01 DAV: 5 -0.675770003748E+03 0.83049E-04 -0.75893E-04 5728 0.768E-02 0.585E-02 DAV: 6 -0.675770021914E+03 -0.18166E-04 -0.22060E-04 5152 0.302E-02 0.346E-02 DAV: 7 -0.675770018179E+03 0.37351E-05 -0.29963E-05 4608 0.142E-02 26 F= -.68788477E+03 E0= -.68788477E+03 d E =-.550714E-01 curvature: -1.56 expect dE=-0.185E+00 dE for cont linesearch -0.110E-05 trial: gam= 0.51900 g(F)= 0.108E+00 g(S)= 0.104E-01 ort = 0.982E-03 (trialstep = 0.252E+00) search vector abs. value= 0.487E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675795314465E+03 -0.25293E-01 -0.27951E+00 4224 0.312E+00 0.631E-01 DAV: 2 -0.675799608901E+03 -0.42944E-02 -0.62357E-02 5248 0.456E-01 0.314E-01 DAV: 3 -0.675798828800E+03 0.78010E-03 -0.16603E-03 5536 0.948E-02 0.171E-01 DAV: 4 -0.675798660204E+03 0.16860E-03 -0.12860E-03 5184 0.777E-02 0.529E-02 DAV: 5 -0.675798646356E+03 0.13847E-04 -0.22256E-04 5312 0.353E-02 0.264E-02 DAV: 6 -0.675798642166E+03 0.41900E-05 -0.43789E-05 4992 0.127E-02 27 F= -.68790973E+03 E0= -.68790973E+03 d E =-.249596E-01 trial-energy change: -0.024960 1 .order -0.024913 -0.030037 -0.019790 step: 0.7384(harm= 0.7384) dis= 0.02369 next Energy= -687.928790 (dE=-0.440E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675812812114E+03 -0.14166E-01 -0.10413E+01 4224 0.602E+00 0.122E+00 DAV: 2 -0.675828708070E+03 -0.15896E-01 -0.23046E-01 5248 0.878E-01 0.605E-01 DAV: 3 -0.675825788789E+03 0.29193E-02 -0.62476E-03 5536 0.184E-01 0.329E-01 DAV: 4 -0.675825155285E+03 0.63350E-03 -0.47035E-03 5184 0.150E-01 0.101E-01 DAV: 5 -0.675825109981E+03 0.45304E-04 -0.83437E-04 5280 0.683E-02 0.510E-02 DAV: 6 -0.675825094596E+03 0.15385E-04 -0.16258E-04 5088 0.250E-02 0.267E-02 DAV: 7 -0.675825076642E+03 0.17954E-04 -0.18623E-05 4224 0.159E-02 0.115E-02 DAV: 8 -0.675825071357E+03 0.52843E-05 -0.13965E-05 3968 0.110E-02 28 F= -.68792905E+03 E0= -.68792905E+03 d E =-.442792E-01 curvature: -1.51 expect dE=-0.233E+00 dE for cont linesearch -0.242E-05 trial: gam= 1.30259 g(F)= 0.142E+00 g(S)= 0.121E-01 ort = 0.883E-03 (trialstep = 0.173E+00) search vector abs. value= 0.983E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675857724418E+03 -0.32648E-01 -0.24359E+00 4224 0.294E+00 0.643E-01 DAV: 2 -0.675859335806E+03 -0.16114E-02 -0.56631E-02 5312 0.438E-01 0.281E-01 DAV: 3 -0.675858558911E+03 0.77689E-03 -0.19189E-03 5408 0.972E-02 0.139E-01 DAV: 4 -0.675858427706E+03 0.13121E-03 -0.90794E-04 5376 0.616E-02 0.497E-02 DAV: 5 -0.675858418377E+03 0.93295E-05 -0.10398E-04 5600 0.235E-02 0.272E-02 DAV: 6 -0.675858414192E+03 0.41842E-05 -0.23770E-05 4704 0.930E-03 29 F= -.68795221E+03 E0= -.68795221E+03 d E =-.231680E-01 trial-energy change: -0.023168 1 .order -0.023079 -0.026917 -0.019242 step: 0.5305(harm= 0.6066) dis= 0.02370 next Energy= -687.972887 (dE=-0.438E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675900179648E+03 -0.41761E-01 -0.10398E+01 4224 0.607E+00 0.133E+00 DAV: 2 -0.675907038180E+03 -0.68585E-02 -0.23937E-01 5280 0.903E-01 0.581E-01 DAV: 3 -0.675903712722E+03 0.33255E-02 -0.83513E-03 5440 0.201E-01 0.288E-01 DAV: 4 -0.675903176364E+03 0.53636E-03 -0.37711E-03 5376 0.126E-01 0.103E-01 DAV: 5 -0.675903160312E+03 0.16052E-04 -0.43805E-04 5728 0.481E-02 0.555E-02 DAV: 6 -0.675903155417E+03 0.48956E-05 -0.95972E-05 4992 0.187E-02 30 F= -.68797591E+03 E0= -.68797591E+03 d E =-.468660E-01 curvature: -1.86 expect dE=-0.138E+00 dE for cont linesearch -0.672E-03 ZBRENT: extrapolating opt : 0.6036 next Energy= -687.976601 (dE=-0.476E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675908088670E+03 -0.49284E-02 -0.43459E-01 4288 0.124E+00 0.276E-01 DAV: 2 -0.675908389403E+03 -0.30073E-03 -0.10193E-02 5248 0.186E-01 0.121E-01 DAV: 3 -0.675908255731E+03 0.13367E-03 -0.35037E-04 5472 0.412E-02 0.608E-02 DAV: 4 -0.675908229109E+03 0.26621E-04 -0.16139E-04 5312 0.265E-02 0.213E-02 DAV: 5 -0.675908224915E+03 0.41944E-05 -0.17903E-05 4160 0.101E-02 31 F= -.68797668E+03 E0= -.68797668E+03 d E =-.476347E-01 curvature: -1.90 expect dE=-0.179E+00 dE for cont linesearch -0.930E-06 trial: gam= 0.60109 g(F)= 0.915E-01 g(S)= 0.263E-02 ort = 0.693E-03 (trialstep = 0.259E+00) search vector abs. value= 0.450E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675939799617E+03 -0.31571E-01 -0.29365E+00 4224 0.318E+00 0.798E-01 DAV: 2 -0.675940741178E+03 -0.94156E-03 -0.70072E-02 5312 0.484E-01 0.354E-01 DAV: 3 -0.675939733141E+03 0.10080E-02 -0.32394E-03 5280 0.117E-01 0.182E-01 DAV: 4 -0.675939571664E+03 0.16148E-03 -0.10527E-03 5376 0.672E-02 0.641E-02 DAV: 5 -0.675939555205E+03 0.16460E-04 -0.12511E-04 5312 0.268E-02 0.259E-02 DAV: 6 -0.675939546042E+03 0.91622E-05 -0.32301E-05 4864 0.115E-02 32 F= -.68799493E+03 E0= -.68799493E+03 d E =-.182503E-01 trial-energy change: -0.018250 1 .order -0.018239 -0.024496 -0.011981 step: 0.5071(harm= 0.5071) dis= 0.01348 next Energy= -688.000655 (dE=-0.240E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675958034323E+03 -0.18479E-01 -0.26887E+00 4224 0.304E+00 0.766E-01 DAV: 2 -0.675958844854E+03 -0.81053E-03 -0.64081E-02 5280 0.463E-01 0.339E-01 DAV: 3 -0.675957908899E+03 0.93596E-03 -0.30173E-03 5248 0.113E-01 0.173E-01 DAV: 4 -0.675957753765E+03 0.15513E-03 -0.96563E-04 5408 0.648E-02 0.615E-02 DAV: 5 -0.675957736683E+03 0.17082E-04 -0.11750E-04 5376 0.260E-02 0.252E-02 DAV: 6 -0.675957727121E+03 0.95622E-05 -0.30351E-05 4832 0.114E-02 33 F= -.68800064E+03 E0= -.68800064E+03 d E =-.239586E-01 curvature: -1.21 expect dE=-0.591E-01 dE for cont linesearch -0.928E-07 trial: gam= 0.53093 g(F)= 0.453E-01 g(S)= 0.374E-02 ort =-0.186E-03 (trialstep = 0.309E+00) search vector abs. value= 0.176E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675976614479E+03 -0.18878E-01 -0.13338E+00 4224 0.209E+00 0.535E-01 DAV: 2 -0.675977495818E+03 -0.88134E-03 -0.31962E-02 5376 0.317E-01 0.222E-01 DAV: 3 -0.675977050248E+03 0.44557E-03 -0.12241E-03 5376 0.736E-02 0.114E-01 DAV: 4 -0.675976976384E+03 0.73864E-04 -0.42511E-04 5376 0.407E-02 0.387E-02 DAV: 5 -0.675976972538E+03 0.38452E-05 -0.52859E-05 5248 0.160E-02 34 F= -.68801286E+03 E0= -.68801286E+03 d E =-.122168E-01 trial-energy change: -0.012217 1 .order -0.012170 -0.015096 -0.009244 step: 0.7454(harm= 0.7963) dis= 0.01187 next Energy= -688.019528 (dE=-0.189E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675993540031E+03 -0.16564E-01 -0.26669E+00 4224 0.295E+00 0.754E-01 DAV: 2 -0.675995319006E+03 -0.17790E-02 -0.63724E-02 5376 0.447E-01 0.314E-01 DAV: 3 -0.675994427378E+03 0.89163E-03 -0.24411E-03 5376 0.104E-01 0.160E-01 DAV: 4 -0.675994283064E+03 0.14431E-03 -0.83588E-04 5376 0.572E-02 0.546E-02 DAV: 5 -0.675994279610E+03 0.34546E-05 -0.10521E-04 5248 0.228E-02 0.226E-02 DAV: 6 -0.675994274968E+03 0.46418E-05 -0.15196E-05 3648 0.868E-03 35 F= -.68802019E+03 E0= -.68802019E+03 d E =-.195517E-01 curvature: -1.41 expect dE=-0.955E-01 dE for cont linesearch -0.890E-04 trial: gam= 1.29983 g(F)= 0.611E-01 g(S)= 0.638E-02 ort = 0.332E-02 (trialstep = 0.187E+00) search vector abs. value= 0.373E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676008321024E+03 -0.14041E-01 -0.10303E+00 4288 0.182E+00 0.397E-01 DAV: 2 -0.676009385299E+03 -0.10643E-02 -0.22599E-02 5248 0.268E-01 0.194E-01 DAV: 3 -0.676009024117E+03 0.36118E-03 -0.68888E-04 5472 0.621E-02 0.102E-01 DAV: 4 -0.676008928960E+03 0.95157E-04 -0.41268E-04 5216 0.430E-02 0.287E-02 DAV: 5 -0.676008923933E+03 0.50277E-05 -0.63651E-05 5184 0.178E-02 36 F= -.68803190E+03 E0= -.68803190E+03 d E =-.117089E-01 trial-energy change: -0.011709 1 .order -0.011691 -0.013394 -0.009987 step: 0.7333(harm= 0.7333) dis= 0.01696 next Energy= -688.046517 (dE=-0.263E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676026808924E+03 -0.17880E-01 -0.88326E+00 4224 0.534E+00 0.117E+00 DAV: 2 -0.676035793788E+03 -0.89849E-02 -0.19149E-01 5248 0.784E-01 0.565E-01 DAV: 3 -0.676032673372E+03 0.31204E-02 -0.59787E-03 5472 0.183E-01 0.295E-01 DAV: 4 -0.676031884593E+03 0.78878E-03 -0.34076E-03 5216 0.124E-01 0.835E-02 DAV: 5 -0.676031860927E+03 0.23666E-04 -0.52930E-04 5184 0.519E-02 0.485E-02 DAV: 6 -0.676031842086E+03 0.18841E-04 -0.10059E-04 5248 0.215E-02 0.254E-02 DAV: 7 -0.676031827799E+03 0.14287E-04 -0.16142E-05 4096 0.129E-02 0.101E-02 DAV: 8 -0.676031823113E+03 0.46854E-05 -0.96155E-06 3584 0.859E-03 37 F= -.68804604E+03 E0= -.68804604E+03 d E =-.258437E-01 curvature: -1.90 expect dE=-0.111E+00 dE for cont linesearch -0.141E-04 trial: gam= 1.03787 g(F)= 0.551E-01 g(S)= 0.329E-02 ort =-0.166E-02 (trialstep = 0.242E+00) search vector abs. value= 0.457E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676041254928E+03 -0.94271E-02 -0.21233E+00 4224 0.259E+00 0.531E-01 DAV: 2 -0.676043702752E+03 -0.24478E-02 -0.43971E-02 5184 0.372E-01 0.272E-01 DAV: 3 -0.676043000143E+03 0.70261E-03 -0.15579E-03 5216 0.906E-02 0.144E-01 DAV: 4 -0.676042829184E+03 0.17096E-03 -0.69244E-04 5248 0.555E-02 0.406E-02 DAV: 5 -0.676042825341E+03 0.38422E-05 -0.90128E-05 5312 0.220E-02 38 F= -.68805712E+03 E0= -.68805712E+03 d E =-.110895E-01 trial-energy change: -0.011089 1 .order -0.011108 -0.013690 -0.008525 step: 0.6404(harm= 0.6404) dis= 0.01662 next Energy= -688.064177 (dE=-0.181E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676045296449E+03 -0.24673E-02 -0.57787E+00 4224 0.427E+00 0.879E-01 DAV: 2 -0.676052016848E+03 -0.67204E-02 -0.11930E-01 5184 0.613E-01 0.449E-01 DAV: 3 -0.676050122536E+03 0.18943E-02 -0.41980E-03 5216 0.149E-01 0.237E-01 DAV: 4 -0.676049671079E+03 0.45146E-03 -0.18563E-03 5248 0.909E-02 0.667E-02 DAV: 5 -0.676049664934E+03 0.61445E-05 -0.24343E-04 5248 0.362E-02 0.326E-02 DAV: 6 -0.676049666207E+03 -0.12726E-05 -0.65751E-05 5184 0.165E-02 39 F= -.68806405E+03 E0= -.68806405E+03 d E =-.180101E-01 curvature: -2.58 expect dE=-0.137E+00 dE for cont linesearch -0.344E-05 trial: gam= 0.77128 g(F)= 0.516E-01 g(S)= 0.154E-02 ort =-0.780E-03 (trialstep = 0.321E+00) search vector abs. value= 0.324E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676058750549E+03 -0.90856E-02 -0.27088E+00 4224 0.295E+00 0.576E-01 DAV: 2 -0.676062054747E+03 -0.33042E-02 -0.56193E-02 5216 0.417E-01 0.313E-01 DAV: 3 -0.676061155694E+03 0.89905E-03 -0.18068E-03 5280 0.990E-02 0.175E-01 DAV: 4 -0.676060915514E+03 0.24018E-03 -0.98811E-04 5184 0.657E-02 0.435E-02 DAV: 5 -0.676060914213E+03 0.13005E-05 -0.13403E-04 5344 0.258E-02 0.233E-02 DAV: 6 -0.676060914696E+03 -0.48269E-06 -0.31959E-05 4608 0.109E-02 40 F= -.68807823E+03 E0= -.68807823E+03 d E =-.141830E-01 trial-energy change: -0.014183 1 .order -0.014198 -0.016902 -0.011493 step: 1.0042(harm= 1.0042) dis= 0.02119 next Energy= -688.090452 (dE=-0.264E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676057556413E+03 0.33578E-02 -0.12203E+01 4224 0.625E+00 0.121E+00 DAV: 2 -0.676072147064E+03 -0.14591E-01 -0.24974E-01 5216 0.881E-01 0.666E-01 DAV: 3 -0.676068096667E+03 0.40504E-02 -0.80912E-03 5280 0.209E-01 0.372E-01 DAV: 4 -0.676067002412E+03 0.10943E-02 -0.43461E-03 5184 0.139E-01 0.917E-02 DAV: 5 -0.676066998848E+03 0.35639E-05 -0.59732E-04 5344 0.546E-02 0.494E-02 DAV: 6 -0.676067000289E+03 -0.14404E-05 -0.14585E-04 5088 0.234E-02 0.318E-02 DAV: 7 -0.676066996142E+03 0.41467E-05 -0.13608E-05 3808 0.106E-02 41 F= -.68809061E+03 E0= -.68809061E+03 d E =-.265679E-01 curvature: -3.09 expect dE=-0.265E+00 dE for cont linesearch -0.212E-05 trial: gam= 1.61613 g(F)= 0.851E-01 g(S)= 0.552E-03 ort = 0.472E-03 (trialstep = 0.159E+00) search vector abs. value= 0.932E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676074870364E+03 -0.78701E-02 -0.18646E+00 4224 0.250E+00 0.433E-01 DAV: 2 -0.676077369677E+03 -0.24993E-02 -0.38806E-02 5184 0.356E-01 0.242E-01 DAV: 3 -0.676076735330E+03 0.63435E-03 -0.12688E-03 5184 0.852E-02 0.126E-01 DAV: 4 -0.676076599933E+03 0.13540E-03 -0.63875E-04 5184 0.534E-02 0.346E-02 DAV: 5 -0.676076597599E+03 0.23333E-05 -0.87757E-05 5312 0.217E-02 42 F= -.68810246E+03 E0= -.68810246E+03 d E =-.118497E-01 trial-energy change: -0.011850 1 .order -0.011874 -0.013740 -0.010008 step: 0.5852(harm= 0.5852) dis= 0.02326 next Energy= -688.115908 (dE=-0.253E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676070921434E+03 0.56785E-02 -0.13372E+01 4224 0.669E+00 0.116E+00 DAV: 2 -0.676088678311E+03 -0.17757E-01 -0.27590E-01 5184 0.949E-01 0.647E-01 DAV: 3 -0.676084192120E+03 0.44862E-02 -0.87413E-03 5216 0.225E-01 0.338E-01 DAV: 4 -0.676083237464E+03 0.95466E-03 -0.45006E-03 5184 0.141E-01 0.917E-02 DAV: 5 -0.676083221665E+03 0.15799E-04 -0.61595E-04 5312 0.577E-02 0.419E-02 DAV: 6 -0.676083223789E+03 -0.21241E-05 -0.10583E-04 5024 0.203E-02 0.249E-02 DAV: 7 -0.676083217937E+03 0.58518E-05 -0.22767E-05 4512 0.148E-02 43 F= -.68811512E+03 E0= -.68811512E+03 d E =-.245054E-01 curvature: -3.16 expect dE=-0.192E+00 dE for cont linesearch -0.268E-04 trial: gam= 0.77687 g(F)= 0.571E-01 g(S)= 0.366E-02 ort =-0.281E-02 (trialstep = 0.244E+00) search vector abs. value= 0.619E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676085315483E+03 -0.20917E-02 -0.27861E+00 4224 0.315E+00 0.660E-01 DAV: 2 -0.676089202374E+03 -0.38869E-02 -0.58084E-02 5216 0.440E-01 0.325E-01 DAV: 3 -0.676088377790E+03 0.82458E-03 -0.17742E-03 5280 0.960E-02 0.180E-01 DAV: 4 -0.676088186265E+03 0.19152E-03 -0.91908E-04 5216 0.690E-02 0.462E-02 DAV: 5 -0.676088185148E+03 0.11169E-05 -0.14917E-04 5344 0.279E-02 0.232E-02 DAV: 6 -0.676088185502E+03 -0.35406E-06 -0.30764E-05 4768 0.113E-02 44 F= -.68812614E+03 E0= -.68812614E+03 d E =-.110189E-01 trial-energy change: -0.011019 1 .order -0.011063 -0.014311 -0.007816 step: 0.5693(harm= 0.5380) dis= 0.01839 next Energy= -688.131235 (dE=-0.161E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676079575687E+03 0.86095E-02 -0.49327E+00 4224 0.419E+00 0.884E-01 DAV: 2 -0.676086481179E+03 -0.69055E-02 -0.10290E-01 5216 0.585E-01 0.433E-01 DAV: 3 -0.676085030289E+03 0.14509E-02 -0.31299E-03 5312 0.128E-01 0.239E-01 DAV: 4 -0.676084691760E+03 0.33853E-03 -0.16105E-03 5184 0.916E-02 0.615E-02 DAV: 5 -0.676084689123E+03 0.26369E-05 -0.26393E-04 5312 0.371E-02 0.311E-02 DAV: 6 -0.676084688643E+03 0.48016E-06 -0.55115E-05 5056 0.151E-02 45 F= -.68813074E+03 E0= -.68813074E+03 d E =-.156194E-01 curvature: -2.81 expect dE=-0.124E+00 dE for cont linesearch -0.563E-04 trial: gam= 0.67244 g(F)= 0.433E-01 g(S)= 0.727E-03 ort =-0.352E-02 (trialstep = 0.309E+00) search vector abs. value= 0.319E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676084029129E+03 0.65999E-03 -0.23946E+00 4416 0.286E+00 0.530E-01 DAV: 2 -0.676087709885E+03 -0.36808E-02 -0.53464E-02 5184 0.417E-01 0.282E-01 DAV: 3 -0.676087122804E+03 0.58708E-03 -0.15632E-03 5216 0.878E-02 0.145E-01 DAV: 4 -0.676087008394E+03 0.11441E-03 -0.72449E-04 5184 0.568E-02 0.490E-02 DAV: 5 -0.676087007998E+03 0.39567E-06 -0.11637E-04 5728 0.279E-02 0.180E-02 DAV: 6 -0.676087011348E+03 -0.33496E-05 -0.22047E-05 4640 0.909E-03 46 F= -.68814078E+03 E0= -.68814078E+03 d E =-.100434E-01 trial-energy change: -0.010043 1 .order -0.010040 -0.012878 -0.007203 step: 0.7016(harm= 0.7016) dis= 0.01752 next Energy= -688.145349 (dE=-0.146E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676077077504E+03 0.99305E-02 -0.38529E+00 4224 0.363E+00 0.673E-01 DAV: 2 -0.676082938075E+03 -0.58606E-02 -0.85703E-02 5184 0.528E-01 0.359E-01 DAV: 3 -0.676081972014E+03 0.96606E-03 -0.25048E-03 5216 0.111E-01 0.185E-01 DAV: 4 -0.676081780284E+03 0.19173E-03 -0.11692E-03 5184 0.723E-02 0.618E-02 DAV: 5 -0.676081777837E+03 0.24464E-05 -0.18832E-04 5760 0.355E-02 0.227E-02 DAV: 6 -0.676081782144E+03 -0.43069E-05 -0.35563E-05 4864 0.114E-02 47 F= -.68814537E+03 E0= -.68814537E+03 d E =-.146276E-01 curvature: -2.69 expect dE=-0.171E+00 dE for cont linesearch -0.179E-06 trial: gam= 1.37467 g(F)= 0.608E-01 g(S)= 0.273E-02 ort = 0.146E-03 (trialstep = 0.185E+00) search vector abs. value= 0.667E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676086787775E+03 -0.50099E-02 -0.18058E+00 4352 0.251E+00 0.410E-01 DAV: 2 -0.676089924777E+03 -0.31370E-02 -0.39623E-02 5056 0.358E-01 0.231E-01 DAV: 3 -0.676089591640E+03 0.33314E-03 -0.92807E-04 5504 0.672E-02 0.139E-01 DAV: 4 -0.676089515061E+03 0.76579E-04 -0.78486E-04 5024 0.612E-02 0.397E-02 DAV: 5 -0.676089511761E+03 0.33003E-05 -0.12028E-04 5376 0.270E-02 0.199E-02 DAV: 6 -0.676089513715E+03 -0.19539E-05 -0.41876E-05 4960 0.123E-02 48 F= -.68815600E+03 E0= -.68815600E+03 d E =-.106301E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010630 1 .order -0.010599 -0.011828 -0.009370 step: 0.7420(harm= 0.8927) dis= 0.02881 next Energy= -688.173829 (dE=-0.285E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676073457820E+03 0.16054E-01 -0.16214E+01 4224 0.751E+00 0.121E+00 DAV: 2 -0.676101564631E+03 -0.28107E-01 -0.35602E-01 5056 0.107E+00 0.693E-01 DAV: 3 -0.676098596938E+03 0.29677E-02 -0.82856E-03 5504 0.200E-01 0.426E-01 DAV: 4 -0.676097849031E+03 0.74791E-03 -0.71361E-03 5184 0.185E-01 0.123E-01 DAV: 5 -0.676097806025E+03 0.43006E-04 -0.11178E-03 5312 0.825E-02 0.599E-02 DAV: 6 -0.676097821317E+03 -0.15292E-04 -0.37782E-04 5152 0.366E-02 0.328E-02 DAV: 7 -0.676097813992E+03 0.73256E-05 -0.39241E-05 5056 0.171E-02 49 F= -.68817297E+03 E0= -.68817297E+03 d E =-.276088E-01 curvature: -4.46 expect dE=-0.218E+00 dE for cont linesearch -0.739E-03 ZBRENT: extrapolating opt : 0.8883 next Energy= -688.173744 (dE=-0.284E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676094575755E+03 0.32456E-02 -0.11212E+00 4352 0.198E+00 0.321E-01 DAV: 2 -0.676096522771E+03 -0.19470E-02 -0.24628E-02 5088 0.282E-01 0.180E-01 DAV: 3 -0.676096310749E+03 0.21202E-03 -0.57634E-04 5440 0.530E-02 0.108E-01 DAV: 4 -0.676096261595E+03 0.49154E-04 -0.47530E-04 5024 0.474E-02 0.312E-02 DAV: 5 -0.676096259975E+03 0.16200E-05 -0.72368E-05 5312 0.211E-02 50 F= -.68817370E+03 E0= -.68817370E+03 d E =-.283298E-01 curvature: -4.64 expect dE=-0.328E+00 dE for cont linesearch -0.661E-06 trial: gam= 1.23930 g(F)= 0.699E-01 g(S)= 0.740E-03 ort =-0.308E-03 (trialstep = 0.199E+00) search vector abs. value= 0.109E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676101183369E+03 -0.49218E-02 -0.29867E+00 4224 0.323E+00 0.469E-01 DAV: 2 -0.676106611092E+03 -0.54277E-02 -0.66677E-02 5152 0.466E-01 0.269E-01 DAV: 3 -0.676106120554E+03 0.49054E-03 -0.15023E-03 5440 0.862E-02 0.163E-01 DAV: 4 -0.676105993990E+03 0.12656E-03 -0.98280E-04 5088 0.689E-02 0.549E-02 DAV: 5 -0.676105994329E+03 -0.33906E-06 -0.14737E-04 5472 0.313E-02 0.208E-02 DAV: 6 -0.676105998073E+03 -0.37439E-05 -0.37255E-05 5056 0.113E-02 51 F= -.68818547E+03 E0= -.68818547E+03 d E =-.117746E-01 trial-energy change: -0.011775 1 .order -0.011738 -0.013967 -0.009509 step: 0.6226(harm= 0.6226) dis= 0.03139 next Energy= -688.195575 (dE=-0.219E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676090504564E+03 0.15490E-01 -0.13571E+01 4224 0.688E+00 0.996E-01 DAV: 2 -0.676114944358E+03 -0.24440E-01 -0.30174E-01 5184 0.992E-01 0.577E-01 DAV: 3 -0.676112706964E+03 0.22374E-02 -0.69399E-03 5440 0.184E-01 0.350E-01 DAV: 4 -0.676112093778E+03 0.61319E-03 -0.44194E-03 5184 0.147E-01 0.119E-01 DAV: 5 -0.676112093786E+03 -0.83164E-08 -0.66828E-04 5280 0.665E-02 0.448E-02 DAV: 6 -0.676112111097E+03 -0.17311E-04 -0.18102E-04 5216 0.249E-02 0.262E-02 DAV: 7 -0.676112106316E+03 0.47816E-05 -0.22864E-05 4256 0.134E-02 52 F= -.68819584E+03 E0= -.68819584E+03 d E =-.221452E-01 curvature: -4.85 expect dE=-0.304E+00 dE for cont linesearch -0.113E-05 trial: gam= 0.81040 g(F)= 0.611E-01 g(S)= 0.148E-02 ort = 0.506E-03 (trialstep = 0.284E+00) search vector abs. value= 0.782E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676112759136E+03 -0.64804E-03 -0.49283E+00 4224 0.411E+00 0.713E-01 DAV: 2 -0.676122068532E+03 -0.93094E-02 -0.11377E-01 5024 0.608E-01 0.407E-01 DAV: 3 -0.676121252318E+03 0.81621E-03 -0.25744E-03 5408 0.108E-01 0.239E-01 DAV: 4 -0.676121042337E+03 0.20998E-03 -0.17798E-03 5024 0.928E-02 0.737E-02 DAV: 5 -0.676121039046E+03 0.32912E-05 -0.26595E-04 5408 0.410E-02 0.312E-02 DAV: 6 -0.676121044998E+03 -0.59514E-05 -0.86531E-05 4992 0.175E-02 53 F= -.68821001E+03 E0= -.68821001E+03 d E =-.141711E-01 trial-energy change: -0.014171 1 .order -0.014158 -0.017867 -0.010449 step: 0.6828(harm= 0.6828) dis= 0.03103 next Energy= -688.217358 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676105051579E+03 0.15987E-01 -0.97770E+00 4224 0.579E+00 0.101E+00 DAV: 2 -0.676123520845E+03 -0.18469E-01 -0.22519E-01 5024 0.854E-01 0.572E-01 DAV: 3 -0.676121917783E+03 0.16031E-02 -0.50742E-03 5408 0.152E-01 0.334E-01 DAV: 4 -0.676121516055E+03 0.40173E-03 -0.34693E-03 5088 0.130E-01 0.102E-01 DAV: 5 -0.676121510312E+03 0.57430E-05 -0.51864E-04 5344 0.570E-02 0.436E-02 DAV: 6 -0.676121521305E+03 -0.10993E-04 -0.16870E-04 5024 0.244E-02 0.256E-02 DAV: 7 -0.676121518257E+03 0.30482E-05 -0.15296E-05 3456 0.115E-02 54 F= -.68821783E+03 E0= -.68821783E+03 d E =-.219906E-01 curvature: -4.24 expect dE=-0.248E+00 dE for cont linesearch -0.183E-04 trial: gam= 0.91061 g(F)= 0.573E-01 g(S)= 0.129E-02 ort = 0.184E-02 (trialstep = 0.363E+00) search vector abs. value= 0.711E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676125051349E+03 -0.35300E-02 -0.72213E+00 4224 0.500E+00 0.808E-01 DAV: 2 -0.676138666085E+03 -0.13615E-01 -0.16605E-01 5152 0.741E-01 0.384E-01 DAV: 3 -0.676137487442E+03 0.11786E-02 -0.35944E-03 5440 0.132E-01 0.229E-01 DAV: 4 -0.676137185968E+03 0.30147E-03 -0.23256E-03 5216 0.108E-01 0.727E-02 DAV: 5 -0.676137192172E+03 -0.62040E-05 -0.34676E-04 5248 0.440E-02 0.347E-02 DAV: 6 -0.676137193510E+03 -0.13384E-05 -0.10404E-04 5152 0.192E-02 0.206E-02 DAV: 7 -0.676137190232E+03 0.32781E-05 -0.93227E-06 3424 0.944E-03 55 F= -.68823427E+03 E0= -.68823427E+03 d E =-.164351E-01 trial-energy change: -0.016435 1 .order -0.016369 -0.021882 -0.010856 step: 0.6979(harm= 0.7211) dis= 0.03118 next Energy= -688.239315 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676131624983E+03 0.55685E-02 -0.61181E+00 4224 0.461E+00 0.744E-01 DAV: 2 -0.676143162813E+03 -0.11538E-01 -0.14075E-01 5152 0.683E-01 0.353E-01 DAV: 3 -0.676142155885E+03 0.10069E-02 -0.30437E-03 5440 0.122E-01 0.210E-01 DAV: 4 -0.676141897161E+03 0.25872E-03 -0.19481E-03 5216 0.985E-02 0.670E-02 DAV: 5 -0.676141901899E+03 -0.47379E-05 -0.29088E-04 5248 0.404E-02 0.316E-02 DAV: 6 -0.676141902928E+03 -0.10295E-05 -0.84728E-05 5152 0.173E-02 56 F= -.68823965E+03 E0= -.68823965E+03 d E =-.218157E-01 curvature: -4.24 expect dE=-0.284E+00 dE for cont linesearch -0.240E-04 trial: gam= 1.19006 g(F)= 0.641E-01 g(S)= 0.296E-02 ort = 0.201E-02 (trialstep = 0.284E+00) search vector abs. value= 0.108E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676151076549E+03 -0.91747E-02 -0.59827E+00 4224 0.445E+00 0.816E-01 DAV: 2 -0.676162634936E+03 -0.11558E-01 -0.14563E-01 5024 0.684E-01 0.446E-01 DAV: 3 -0.676161760478E+03 0.87446E-03 -0.32984E-03 5568 0.129E-01 0.270E-01 DAV: 4 -0.676161579925E+03 0.18055E-03 -0.22323E-03 5184 0.100E-01 0.923E-02 DAV: 5 -0.676161564460E+03 0.15465E-04 -0.35013E-04 5504 0.485E-02 0.362E-02 DAV: 6 -0.676161569500E+03 -0.50397E-05 -0.86903E-05 5024 0.173E-02 57 F= -.68825547E+03 E0= -.68825547E+03 d E =-.158250E-01 trial-energy change: -0.015825 1 .order -0.015644 -0.019683 -0.011606 step: 0.6009(harm= 0.6911) dis= 0.03367 next Energy= -688.262217 (dE=-0.226E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676161011372E+03 0.55309E-03 -0.74876E+00 4224 0.497E+00 0.912E-01 DAV: 2 -0.676175476332E+03 -0.14465E-01 -0.18214E-01 5024 0.764E-01 0.499E-01 DAV: 3 -0.676174375458E+03 0.11009E-02 -0.41537E-03 5568 0.145E-01 0.301E-01 DAV: 4 -0.676174142435E+03 0.23302E-03 -0.27831E-03 5184 0.112E-01 0.103E-01 DAV: 5 -0.676174123026E+03 0.19409E-04 -0.43538E-04 5536 0.542E-02 0.408E-02 DAV: 6 -0.676174129139E+03 -0.61126E-05 -0.10874E-04 5024 0.194E-02 0.208E-02 DAV: 7 -0.676174123039E+03 0.60992E-05 -0.11605E-05 3648 0.970E-03 58 F= -.68826370E+03 E0= -.68826370E+03 d E =-.240536E-01 curvature: -5.11 expect dE=-0.246E+00 dE for cont linesearch -0.447E-03 ZBRENT: extrapolating opt : 0.6996 next Energy= -688.264180 (dE=-0.245E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676174703559E+03 -0.57442E-03 -0.72578E-01 4224 0.155E+00 0.286E-01 DAV: 2 -0.676176107318E+03 -0.14038E-02 -0.17771E-02 5056 0.239E-01 0.154E-01 DAV: 3 -0.676175996306E+03 0.11101E-03 -0.40722E-04 5568 0.456E-02 0.912E-02 DAV: 4 -0.676175973148E+03 0.23158E-04 -0.27012E-04 5184 0.348E-02 0.314E-02 DAV: 5 -0.676175970185E+03 0.29630E-05 -0.41483E-05 5216 0.169E-02 59 F= -.68826419E+03 E0= -.68826419E+03 d E =-.245472E-01 curvature: -5.48 expect dE=-0.355E+00 dE for cont linesearch -0.164E-06 trial: gam= 1.00518 g(F)= 0.630E-01 g(S)= 0.184E-02 ort = 0.180E-03 (trialstep = 0.343E+00) search vector abs. value= 0.115E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676173291658E+03 0.26815E-02 -0.10479E+01 4224 0.590E+00 0.926E-01 DAV: 2 -0.676193952721E+03 -0.20661E-01 -0.24401E-01 4992 0.884E-01 0.457E-01 DAV: 3 -0.676192619935E+03 0.13328E-02 -0.46285E-03 5568 0.150E-01 0.279E-01 DAV: 4 -0.676192351917E+03 0.26802E-03 -0.40645E-03 5056 0.138E-01 0.919E-02 DAV: 5 -0.676192339776E+03 0.12141E-04 -0.61065E-04 5280 0.582E-02 0.464E-02 DAV: 6 -0.676192345590E+03 -0.58143E-05 -0.21069E-04 5024 0.273E-02 0.238E-02 DAV: 7 -0.676192341314E+03 0.42762E-05 -0.14531E-05 3648 0.105E-02 60 F= -.68828148E+03 E0= -.68828148E+03 d E =-.172907E-01 trial-energy change: -0.017291 1 .order -0.017269 -0.022261 -0.012277 step: 0.7637(harm= 0.7637) dis= 0.04529 next Energy= -688.289010 (dE=-0.248E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676170458520E+03 0.21887E-01 -0.15856E+01 4224 0.727E+00 0.114E+00 DAV: 2 -0.676201689422E+03 -0.31231E-01 -0.36837E-01 4992 0.109E+00 0.563E-01 DAV: 3 -0.676199648290E+03 0.20411E-02 -0.70339E-03 5568 0.185E-01 0.343E-01 DAV: 4 -0.676199228348E+03 0.41994E-03 -0.61111E-03 5056 0.169E-01 0.113E-01 DAV: 5 -0.676199213295E+03 0.15053E-04 -0.91962E-04 5248 0.714E-02 0.569E-02 DAV: 6 -0.676199222374E+03 -0.90786E-05 -0.31326E-04 5024 0.333E-02 0.294E-02 DAV: 7 -0.676199216283E+03 0.60908E-05 -0.23804E-05 4736 0.129E-02 61 F= -.68828949E+03 E0= -.68828949E+03 d E =-.252963E-01 curvature: -6.78 expect dE=-0.556E+00 dE for cont linesearch -0.141E-04 trial: gam= 1.18291 g(F)= 0.786E-01 g(S)= 0.346E-02 ort = 0.155E-02 (trialstep = 0.290E+00) search vector abs. value= 0.170E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676190426247E+03 0.87961E-02 -0.11323E+01 4224 0.612E+00 0.103E+00 DAV: 2 -0.676212713265E+03 -0.22287E-01 -0.26186E-01 4992 0.919E-01 0.526E-01 DAV: 3 -0.676210996205E+03 0.17171E-02 -0.49744E-03 5568 0.159E-01 0.310E-01 DAV: 4 -0.676210672725E+03 0.32348E-03 -0.45727E-03 5088 0.144E-01 0.942E-02 DAV: 5 -0.676210655351E+03 0.17374E-04 -0.69986E-04 5216 0.634E-02 0.464E-02 DAV: 6 -0.676210661772E+03 -0.64213E-05 -0.21109E-04 4992 0.271E-02 0.251E-02 DAV: 7 -0.676210657670E+03 0.41026E-05 -0.14587E-05 3680 0.109E-02 62 F= -.68830788E+03 E0= -.68830788E+03 d E =-.183895E-01 trial-energy change: -0.018389 1 .order -0.018318 -0.024284 -0.012351 step: 0.5695(harm= 0.5894) dis= 0.03958 next Energy= -688.313912 (dE=-0.244E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676191699754E+03 0.18962E-01 -0.10571E+01 4224 0.591E+00 0.992E-01 DAV: 2 -0.676212455511E+03 -0.20756E-01 -0.24414E-01 4992 0.887E-01 0.508E-01 DAV: 3 -0.676210844047E+03 0.16115E-02 -0.46554E-03 5568 0.153E-01 0.301E-01 DAV: 4 -0.676210537664E+03 0.30638E-03 -0.42944E-03 5088 0.140E-01 0.911E-02 DAV: 5 -0.676210520389E+03 0.17275E-04 -0.65890E-04 5248 0.615E-02 0.450E-02 DAV: 6 -0.676210526056E+03 -0.56672E-05 -0.20103E-04 5024 0.265E-02 0.243E-02 DAV: 7 -0.676210522104E+03 0.39524E-05 -0.13917E-05 3616 0.107E-02 63 F= -.68831442E+03 E0= -.68831442E+03 d E =-.249288E-01 curvature: -5.95 expect dE=-0.416E+00 dE for cont linesearch -0.422E-04 trial: gam= 0.86965 g(F)= 0.682E-01 g(S)= 0.164E-02 ort = 0.347E-02 (trialstep = 0.346E+00) search vector abs. value= 0.136E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676201084944E+03 0.94411E-02 -0.11825E+01 4224 0.618E+00 0.983E-01 DAV: 2 -0.676223848090E+03 -0.22763E-01 -0.26907E-01 4992 0.925E-01 0.518E-01 DAV: 3 -0.676221967391E+03 0.18807E-02 -0.53921E-03 5568 0.172E-01 0.306E-01 DAV: 4 -0.676221653008E+03 0.31438E-03 -0.41715E-03 4928 0.134E-01 0.997E-02 DAV: 5 -0.676221649127E+03 0.38806E-05 -0.63204E-04 5216 0.622E-02 0.409E-02 DAV: 6 -0.676221669250E+03 -0.20123E-04 -0.13831E-04 4992 0.213E-02 0.229E-02 DAV: 7 -0.676221667702E+03 0.15482E-05 -0.11829E-05 3584 0.974E-03 64 F= -.68833465E+03 E0= -.68833465E+03 d E =-.202262E-01 trial-energy change: -0.020226 1 .order -0.020091 -0.025177 -0.015005 step: 0.7778(harm= 0.8555) dis= 0.04594 next Energy= -688.344292 (dE=-0.299E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676188947867E+03 0.32721E-01 -0.18483E+01 4224 0.773E+00 0.123E+00 DAV: 2 -0.676224519526E+03 -0.35572E-01 -0.42105E-01 4992 0.116E+00 0.648E-01 DAV: 3 -0.676221572510E+03 0.29470E-02 -0.84496E-03 5568 0.215E-01 0.383E-01 DAV: 4 -0.676221072207E+03 0.50030E-03 -0.65189E-03 4928 0.167E-01 0.125E-01 DAV: 5 -0.676221064861E+03 0.73455E-05 -0.98966E-04 5248 0.779E-02 0.512E-02 DAV: 6 -0.676221095660E+03 -0.30799E-04 -0.21281E-04 4992 0.265E-02 0.287E-02 DAV: 7 -0.676221093235E+03 0.24247E-05 -0.20389E-05 4192 0.123E-02 65 F= -.68834540E+03 E0= -.68834540E+03 d E =-.309816E-01 curvature: -7.81 expect dE=-0.555E+00 dE for cont linesearch -0.178E-03 trial: gam= 0.99594 g(F)= 0.691E-01 g(S)= 0.200E-02 ort = 0.557E-02 (trialstep = 0.411E+00) search vector abs. value= 0.143E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676200412106E+03 0.20684E-01 -0.18550E+01 4224 0.780E+00 0.124E+00 DAV: 2 -0.676232652150E+03 -0.32240E-01 -0.40761E-01 4992 0.114E+00 0.715E-01 DAV: 3 -0.676229370926E+03 0.32812E-02 -0.81125E-03 5568 0.206E-01 0.438E-01 DAV: 4 -0.676228461614E+03 0.90931E-03 -0.69574E-03 4992 0.177E-01 0.112E-01 DAV: 5 -0.676228488843E+03 -0.27229E-04 -0.11004E-03 5376 0.714E-02 0.657E-02 DAV: 6 -0.676228497931E+03 -0.90880E-05 -0.23674E-04 4992 0.287E-02 0.358E-02 DAV: 7 -0.676228491878E+03 0.60524E-05 -0.30516E-05 5152 0.145E-02 66 F= -.68836847E+03 E0= -.68836847E+03 d E =-.230711E-01 trial-energy change: -0.023071 1 .order -0.023104 -0.031463 -0.014744 step: 0.7727(harm= 0.7727) dis= 0.04398 next Energy= -688.375006 (dE=-0.296E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676199062752E+03 0.29435E-01 -0.14423E+01 4224 0.688E+00 0.110E+00 DAV: 2 -0.676224079013E+03 -0.25016E-01 -0.31690E-01 4992 0.101E+00 0.631E-01 DAV: 3 -0.676221517079E+03 0.25619E-02 -0.63284E-03 5568 0.182E-01 0.385E-01 DAV: 4 -0.676220818639E+03 0.69844E-03 -0.53761E-03 4992 0.155E-01 0.989E-02 DAV: 5 -0.676220841124E+03 -0.22485E-04 -0.84862E-04 5344 0.626E-02 0.576E-02 DAV: 6 -0.676220848386E+03 -0.72617E-05 -0.18085E-04 4992 0.251E-02 0.313E-02 DAV: 7 -0.676220843805E+03 0.45808E-05 -0.22185E-05 4448 0.127E-02 67 F= -.68837463E+03 E0= -.68837463E+03 d E =-.292275E-01 curvature: -7.23 expect dE=-0.504E+00 dE for cont linesearch -0.149E-04 trial: gam= 1.05546 g(F)= 0.685E-01 g(S)= 0.127E-02 ort =-0.172E-02 (trialstep = 0.416E+00) search vector abs. value= 0.166E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676182260455E+03 0.38588E-01 -0.23054E+01 4224 0.865E+00 0.139E+00 DAV: 2 -0.676221391742E+03 -0.39131E-01 -0.50357E-01 4992 0.127E+00 0.699E-01 DAV: 3 -0.676217373395E+03 0.40183E-02 -0.10697E-02 5536 0.238E-01 0.395E-01 DAV: 4 -0.676216557096E+03 0.81630E-03 -0.63861E-03 5120 0.164E-01 0.112E-01 DAV: 5 -0.676216620658E+03 -0.63562E-04 -0.91307E-04 5280 0.671E-02 0.577E-02 DAV: 6 -0.676216639255E+03 -0.18597E-04 -0.17063E-04 5024 0.255E-02 0.338E-02 DAV: 7 -0.676216639262E+03 -0.75379E-08 -0.30020E-05 5024 0.142E-02 68 F= -.68839213E+03 E0= -.68839213E+03 d E =-.174984E-01 trial-energy change: -0.017498 1 .order -0.017761 -0.028283 -0.007239 step: 0.5762(harm= 0.5596) dis= 0.03666 next Energy= -688.393501 (dE=-0.189E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676204405346E+03 0.12234E-01 -0.33928E+00 4288 0.332E+00 0.533E-01 DAV: 2 -0.676210168458E+03 -0.57631E-02 -0.74077E-02 5056 0.487E-01 0.269E-01 DAV: 3 -0.676209555695E+03 0.61276E-03 -0.15906E-03 5504 0.915E-02 0.152E-01 DAV: 4 -0.676209441397E+03 0.11430E-03 -0.93537E-04 5120 0.625E-02 0.438E-02 DAV: 5 -0.676209452929E+03 -0.11532E-04 -0.13318E-04 5280 0.259E-02 0.216E-02 DAV: 6 -0.676209456870E+03 -0.39413E-05 -0.24262E-05 4672 0.973E-03 69 F= -.68839323E+03 E0= -.68839323E+03 d E =-.185973E-01 curvature: -6.76 expect dE=-0.447E+00 dE for cont linesearch -0.385E-04 trial: gam= 0.86993 g(F)= 0.658E-01 g(S)= 0.433E-03 ort =-0.308E-02 (trialstep = 0.448E+00) search vector abs. value= 0.132E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676183832980E+03 0.25620E-01 -0.19692E+01 4224 0.817E+00 0.131E+00 DAV: 2 -0.676215298524E+03 -0.31466E-01 -0.41275E-01 4992 0.116E+00 0.696E-01 DAV: 3 -0.676211621995E+03 0.36765E-02 -0.92075E-03 5568 0.227E-01 0.393E-01 DAV: 4 -0.676210988939E+03 0.63306E-03 -0.58212E-03 5024 0.162E-01 0.107E-01 DAV: 5 -0.676211014697E+03 -0.25758E-04 -0.86941E-04 5344 0.675E-02 0.529E-02 DAV: 6 -0.676211028373E+03 -0.13676E-04 -0.14822E-04 4992 0.229E-02 0.311E-02 DAV: 7 -0.676211029237E+03 -0.86475E-06 -0.22774E-05 4960 0.124E-02 70 F= -.68841398E+03 E0= -.68841398E+03 d E =-.207567E-01 trial-energy change: -0.020757 1 .order -0.020803 -0.028475 -0.013130 step: 0.8319(harm= 0.8319) dis= 0.04861 next Energy= -688.419645 (dE=-0.264E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676180132221E+03 0.30896E-01 -0.14396E+01 4224 0.699E+00 0.111E+00 DAV: 2 -0.676203072765E+03 -0.22941E-01 -0.30177E-01 4992 0.997E-01 0.597E-01 DAV: 3 -0.676200342155E+03 0.27306E-02 -0.67784E-03 5568 0.194E-01 0.338E-01 DAV: 4 -0.676199874143E+03 0.46801E-03 -0.43578E-03 5024 0.140E-01 0.934E-02 DAV: 5 -0.676199889390E+03 -0.15247E-04 -0.65819E-04 5344 0.592E-02 0.454E-02 DAV: 6 -0.676199900555E+03 -0.11166E-04 -0.11510E-04 4992 0.201E-02 0.268E-02 DAV: 7 -0.676199901168E+03 -0.61317E-06 -0.16382E-05 4128 0.109E-02 71 F= -.68841905E+03 E0= -.68841905E+03 d E =-.258239E-01 curvature: -8.64 expect dE=-0.638E+00 dE for cont linesearch -0.303E-04 trial: gam= 1.07188 g(F)= 0.725E-01 g(S)= 0.136E-02 ort =-0.215E-02 (trialstep = 0.437E+00) search vector abs. value= 0.159E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676172320532E+03 0.27580E-01 -0.22325E+01 4224 0.870E+00 0.133E+00 DAV: 2 -0.676209993954E+03 -0.37673E-01 -0.47434E-01 4992 0.124E+00 0.726E-01 DAV: 3 -0.676205893255E+03 0.41007E-02 -0.98696E-03 5568 0.239E-01 0.419E-01 DAV: 4 -0.676205107903E+03 0.78535E-03 -0.74669E-03 5024 0.180E-01 0.121E-01 DAV: 5 -0.676205085265E+03 0.22638E-04 -0.12286E-03 5312 0.872E-02 0.514E-02 DAV: 6 -0.676205107201E+03 -0.21936E-04 -0.20967E-04 4992 0.268E-02 0.316E-02 DAV: 7 -0.676205102466E+03 0.47349E-05 -0.28749E-05 4864 0.138E-02 72 F= -.68844160E+03 E0= -.68844160E+03 d E =-.225523E-01 trial-energy change: -0.022552 1 .order -0.022656 -0.031266 -0.014047 step: 0.8196(harm= 0.7936) dis= 0.05225 next Energy= -688.447680 (dE=-0.286E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676170571186E+03 0.34536E-01 -0.17084E+01 4224 0.762E+00 0.116E+00 DAV: 2 -0.676199193838E+03 -0.28623E-01 -0.36159E-01 4992 0.109E+00 0.636E-01 DAV: 3 -0.676196034065E+03 0.31598E-02 -0.76081E-03 5600 0.209E-01 0.366E-01 DAV: 4 -0.676195430715E+03 0.60335E-03 -0.57022E-03 5056 0.157E-01 0.106E-01 DAV: 5 -0.676195412993E+03 0.17722E-04 -0.94216E-04 5312 0.763E-02 0.451E-02 DAV: 6 -0.676195429669E+03 -0.16676E-04 -0.16342E-04 4992 0.237E-02 0.279E-02 DAV: 7 -0.676195425777E+03 0.38917E-05 -0.22184E-05 4512 0.123E-02 73 F= -.68844667E+03 E0= -.68844667E+03 d E =-.276207E-01 curvature: -8.75 expect dE=-0.831E+00 dE for cont linesearch -0.135E-03 trial: gam= 1.23110 g(F)= 0.924E-01 g(S)= 0.257E-02 ort =-0.495E-02 (trialstep = 0.328E+00) search vector abs. value= 0.249E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676168524458E+03 0.26905E-01 -0.22633E+01 4224 0.875E+00 0.137E+00 DAV: 2 -0.676207306736E+03 -0.38782E-01 -0.47265E-01 5024 0.123E+00 0.712E-01 DAV: 3 -0.676203449266E+03 0.38575E-02 -0.90693E-03 5536 0.229E-01 0.418E-01 DAV: 4 -0.676202730886E+03 0.71838E-03 -0.89631E-03 5184 0.205E-01 0.114E-01 DAV: 5 -0.676202654188E+03 0.76698E-04 -0.15108E-03 5248 0.883E-02 0.677E-02 DAV: 6 -0.676202648583E+03 0.56052E-05 -0.49912E-04 5152 0.420E-02 0.372E-02 DAV: 7 -0.676202636614E+03 0.11968E-04 -0.52862E-05 5344 0.201E-02 0.202E-02 DAV: 8 -0.676202633920E+03 0.26942E-05 -0.19827E-05 4512 0.110E-02 74 F= -.68846460E+03 E0= -.68846460E+03 d E =-.179252E-01 trial-energy change: -0.017925 1 .order -0.018027 -0.029111 -0.006942 step: 0.4340(harm= 0.4301) dis= 0.03388 next Energy= -688.465720 (dE=-0.190E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676196783196E+03 0.58534E-02 -0.23889E+00 4224 0.285E+00 0.447E-01 DAV: 2 -0.676200837530E+03 -0.40543E-02 -0.49546E-02 5024 0.400E-01 0.230E-01 DAV: 3 -0.676200422931E+03 0.41460E-03 -0.96670E-04 5504 0.746E-02 0.134E-01 DAV: 4 -0.676200346662E+03 0.76270E-04 -0.94595E-04 5184 0.664E-02 0.369E-02 DAV: 5 -0.676200338810E+03 0.78512E-05 -0.15917E-04 5248 0.285E-02 0.221E-02 DAV: 6 -0.676200338138E+03 0.67178E-06 -0.53596E-05 4832 0.139E-02 75 F= -.68846565E+03 E0= -.68846565E+03 d E =-.189848E-01 curvature: -6.01 expect dE=-0.263E+00 dE for cont linesearch -0.731E-06 trial: gam= 0.33853 g(F)= 0.428E-01 g(S)= 0.102E-02 ort =-0.550E-03 (trialstep = 0.349E+00) search vector abs. value= 0.328E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676206179687E+03 -0.58409E-02 -0.37120E+00 4224 0.358E+00 0.630E-01 DAV: 2 -0.676212226709E+03 -0.60470E-02 -0.78420E-02 5152 0.506E-01 0.286E-01 DAV: 3 -0.676211484929E+03 0.74178E-03 -0.17907E-03 5440 0.995E-02 0.157E-01 DAV: 4 -0.676211333374E+03 0.15155E-03 -0.98875E-04 4992 0.650E-02 0.488E-02 DAV: 5 -0.676211338128E+03 -0.47536E-05 -0.15362E-04 5440 0.295E-02 0.217E-02 DAV: 6 -0.676211339063E+03 -0.93540E-06 -0.23228E-05 4736 0.978E-03 76 F= -.68847680E+03 E0= -.68847680E+03 d E =-.111411E-01 trial-energy change: -0.011141 1 .order -0.011137 -0.015236 -0.007037 step: 0.6482(harm= 0.6482) dis= 0.01689 next Energy= -688.479811 (dE=-0.142E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676210586039E+03 0.75209E-03 -0.27355E+00 4224 0.307E+00 0.541E-01 DAV: 2 -0.676215064462E+03 -0.44784E-02 -0.57950E-02 5152 0.435E-01 0.246E-01 DAV: 3 -0.676214513686E+03 0.55078E-03 -0.13163E-03 5440 0.851E-02 0.135E-01 DAV: 4 -0.676214398236E+03 0.11545E-03 -0.73807E-04 4992 0.563E-02 0.420E-02 DAV: 5 -0.676214401250E+03 -0.30138E-05 -0.11676E-04 5472 0.258E-02 0.188E-02 DAV: 6 -0.676214401668E+03 -0.41758E-06 -0.16901E-05 4288 0.844E-03 77 F= -.68847991E+03 E0= -.68847991E+03 d E =-.142537E-01 curvature: -2.44 expect dE=-0.110E+00 dE for cont linesearch -0.156E-05 trial: gam= 1.03627 g(F)= 0.447E-01 g(S)= 0.312E-03 ort = 0.459E-03 (trialstep = 0.337E+00) search vector abs. value= 0.399E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676219239015E+03 -0.48378E-02 -0.41847E+00 4224 0.387E+00 0.608E-01 DAV: 2 -0.676226277430E+03 -0.70384E-02 -0.86018E-02 5088 0.531E-01 0.303E-01 DAV: 3 -0.676225554793E+03 0.72264E-03 -0.17592E-03 5568 0.995E-02 0.176E-01 DAV: 4 -0.676225419813E+03 0.13498E-03 -0.13563E-03 5056 0.801E-02 0.515E-02 DAV: 5 -0.676225411072E+03 0.87403E-05 -0.21476E-04 5408 0.353E-02 0.253E-02 DAV: 6 -0.676225411002E+03 0.70431E-07 -0.50244E-05 5088 0.132E-02 78 F= -.68849249E+03 E0= -.68849249E+03 d E =-.125824E-01 trial-energy change: -0.012582 1 .order -0.012534 -0.015317 -0.009751 step: 0.8570(harm= 0.9266) dis= 0.02405 next Energy= -688.500204 (dE=-0.203E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676216763034E+03 0.86480E-02 -0.99852E+00 4224 0.597E+00 0.941E-01 DAV: 2 -0.676233561395E+03 -0.16798E-01 -0.20502E-01 5088 0.820E-01 0.467E-01 DAV: 3 -0.676231832967E+03 0.17284E-02 -0.42128E-03 5568 0.154E-01 0.270E-01 DAV: 4 -0.676231507055E+03 0.32591E-03 -0.32017E-03 4992 0.124E-01 0.796E-02 DAV: 5 -0.676231487557E+03 0.19498E-04 -0.50780E-04 5440 0.546E-02 0.390E-02 DAV: 6 -0.676231487232E+03 0.32533E-06 -0.12348E-04 5024 0.207E-02 0.243E-02 DAV: 7 -0.676231482105E+03 0.51269E-05 -0.91560E-06 3648 0.936E-03 79 F= -.68850086E+03 E0= -.68850086E+03 d E =-.209557E-01 curvature: -4.00 expect dE=-0.188E+00 dE for cont linesearch -0.833E-04 trial: gam= 1.01336 g(F)= 0.461E-01 g(S)= 0.808E-03 ort = 0.288E-02 (trialstep = 0.380E+00) search vector abs. value= 0.462E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676232642058E+03 -0.11548E-02 -0.61144E+00 4224 0.468E+00 0.857E-01 DAV: 2 -0.676243598819E+03 -0.10957E-01 -0.13253E-01 5024 0.664E-01 0.372E-01 DAV: 3 -0.676242377549E+03 0.12213E-02 -0.29516E-03 5568 0.138E-01 0.195E-01 DAV: 4 -0.676242167523E+03 0.21003E-03 -0.15920E-03 5152 0.863E-02 0.613E-02 DAV: 5 -0.676242164465E+03 0.30577E-05 -0.29320E-04 5632 0.412E-02 0.267E-02 DAV: 6 -0.676242163022E+03 0.14430E-05 -0.33481E-05 5024 0.122E-02 80 F= -.68851385E+03 E0= -.68851385E+03 d E =-.129811E-01 trial-energy change: -0.012981 1 .order -0.012954 -0.018949 -0.006959 step: 0.6009(harm= 0.6009) dis= 0.01797 next Energy= -688.515838 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676239638566E+03 0.25259E-02 -0.20609E+00 4224 0.272E+00 0.500E-01 DAV: 2 -0.676243319401E+03 -0.36808E-02 -0.44653E-02 5056 0.386E-01 0.215E-01 DAV: 3 -0.676242908013E+03 0.41139E-03 -0.99672E-04 5536 0.803E-02 0.112E-01 DAV: 4 -0.676242835305E+03 0.72708E-04 -0.53199E-04 5152 0.503E-02 0.351E-02 DAV: 5 -0.676242833181E+03 0.21237E-05 -0.99337E-05 5728 0.241E-02 81 F= -.68851583E+03 E0= -.68851583E+03 d E =-.149680E-01 curvature: -2.79 expect dE=-0.153E+00 dE for cont linesearch -0.188E-07 trial: gam= 1.26277 g(F)= 0.545E-01 g(S)= 0.510E-03 ort = 0.558E-04 (trialstep = 0.248E+00) search vector abs. value= 0.792E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676245702784E+03 -0.28675E-02 -0.45142E+00 4224 0.401E+00 0.536E-01 DAV: 2 -0.676253803065E+03 -0.81003E-02 -0.92235E-02 4960 0.549E-01 0.307E-01 DAV: 3 -0.676253224066E+03 0.57900E-03 -0.15827E-03 5568 0.935E-02 0.188E-01 DAV: 4 -0.676253127281E+03 0.96785E-04 -0.14367E-03 5120 0.855E-02 0.512E-02 DAV: 5 -0.676253122702E+03 0.45790E-05 -0.27259E-04 5408 0.381E-02 0.244E-02 DAV: 6 -0.676253124507E+03 -0.18055E-05 -0.50010E-05 4896 0.124E-02 82 F= -.68852784E+03 E0= -.68852784E+03 d E =-.120036E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012004 1 .order -0.012012 -0.013628 -0.010397 step: 0.9904(harm= 1.0444) dis= 0.03884 next Energy= -688.544573 (dE=-0.287E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676197845542E+03 0.55277E-01 -0.40591E+01 4224 0.120E+01 0.159E+00 DAV: 2 -0.676271926553E+03 -0.74081E-01 -0.84301E-01 4960 0.166E+00 0.932E-01 DAV: 3 -0.676266523848E+03 0.54027E-02 -0.14519E-02 5568 0.282E-01 0.583E-01 DAV: 4 -0.676265508702E+03 0.10151E-02 -0.13611E-02 5088 0.262E-01 0.163E-01 DAV: 5 -0.676265455443E+03 0.53259E-04 -0.25699E-03 5504 0.118E-01 0.738E-02 DAV: 6 -0.676265479014E+03 -0.23571E-04 -0.48289E-04 5056 0.383E-02 0.456E-02 DAV: 7 -0.676265458607E+03 0.20407E-04 -0.38188E-05 5120 0.179E-02 0.255E-02 DAV: 8 -0.676265454176E+03 0.44310E-05 -0.27946E-05 4800 0.128E-02 83 F= -.68854529E+03 E0= -.68854529E+03 d E =-.294612E-01 curvature: -7.48 expect dE=-0.528E+00 dE for cont linesearch -0.231E-03 trial: gam= 1.01280 g(F)= 0.649E-01 g(S)= 0.562E-02 ort = 0.495E-02 (trialstep = 0.351E+00) search vector abs. value= 0.893E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676256913114E+03 0.85455E-02 -0.95949E+00 4224 0.584E+00 0.921E-01 DAV: 2 -0.676273488564E+03 -0.16575E-01 -0.20513E-01 5120 0.818E-01 0.485E-01 DAV: 3 -0.676272014474E+03 0.14741E-02 -0.43565E-03 5504 0.155E-01 0.278E-01 DAV: 4 -0.676271850789E+03 0.16368E-03 -0.26142E-03 5184 0.110E-01 0.870E-02 DAV: 5 -0.676271873608E+03 -0.22818E-04 -0.46330E-04 5472 0.497E-02 0.320E-02 DAV: 6 -0.676271881054E+03 -0.74465E-05 -0.58628E-05 5248 0.145E-02 84 F= -.68856420E+03 E0= -.68856420E+03 d E =-.189102E-01 trial-energy change: -0.018910 1 .order -0.018981 -0.026551 -0.011412 step: 0.6302(harm= 0.6162) dis= 0.02613 next Energy= -688.568697 (dE=-0.234E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676256887345E+03 0.14986E-01 -0.60522E+00 4224 0.464E+00 0.731E-01 DAV: 2 -0.676267372192E+03 -0.10485E-01 -0.12954E-01 5152 0.650E-01 0.385E-01 DAV: 3 -0.676266450714E+03 0.92148E-03 -0.27185E-03 5472 0.122E-01 0.222E-01 DAV: 4 -0.676266351535E+03 0.99179E-04 -0.16239E-03 5216 0.869E-02 0.689E-02 DAV: 5 -0.676266368703E+03 -0.17168E-04 -0.28633E-04 5376 0.391E-02 0.254E-02 DAV: 6 -0.676266373672E+03 -0.49694E-05 -0.36675E-05 5120 0.116E-02 85 F= -.68856866E+03 E0= -.68856866E+03 d E =-.233706E-01 curvature: -3.63 expect dE=-0.272E+00 dE for cont linesearch -0.286E-05 trial: gam= 1.16097 g(F)= 0.736E-01 g(S)= 0.124E-02 ort =-0.839E-03 (trialstep = 0.285E+00) search vector abs. value= 0.128E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676255889887E+03 0.10479E-01 -0.81654E+00 4224 0.538E+00 0.806E-01 DAV: 2 -0.676269216177E+03 -0.13326E-01 -0.17465E-01 4960 0.748E-01 0.431E-01 DAV: 3 -0.676268056703E+03 0.11595E-02 -0.36844E-03 5568 0.140E-01 0.246E-01 DAV: 4 -0.676267999554E+03 0.57149E-04 -0.24244E-03 5184 0.105E-01 0.830E-02 DAV: 5 -0.676268006954E+03 -0.73999E-05 -0.46146E-04 5440 0.504E-02 0.321E-02 DAV: 6 -0.676268019848E+03 -0.12894E-04 -0.67811E-05 5280 0.145E-02 0.186E-02 DAV: 7 -0.676268020383E+03 -0.53503E-06 -0.10117E-05 3584 0.855E-03 86 F= -.68858626E+03 E0= -.68858626E+03 d E =-.175954E-01 trial-energy change: -0.017595 1 .order -0.017606 -0.021040 -0.014171 step: 0.8724(harm= 0.8724) dis= 0.04560 next Energy= -688.600888 (dE=-0.322E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676196677680E+03 0.71342E-01 -0.34737E+01 4224 0.111E+01 0.169E+00 DAV: 2 -0.676253643641E+03 -0.56966E-01 -0.75731E-01 4960 0.155E+00 0.886E-01 DAV: 3 -0.676248570767E+03 0.50729E-02 -0.15842E-02 5568 0.294E-01 0.504E-01 DAV: 4 -0.676248271206E+03 0.29956E-03 -0.10763E-02 5184 0.220E-01 0.173E-01 DAV: 5 -0.676248267360E+03 0.38454E-05 -0.20395E-03 5440 0.106E-01 0.669E-02 DAV: 6 -0.676248316144E+03 -0.48783E-04 -0.31129E-04 5376 0.308E-02 0.391E-02 DAV: 7 -0.676248313341E+03 0.28025E-05 -0.47404E-05 4960 0.178E-02 87 F= -.68859974E+03 E0= -.68859974E+03 d E =-.310713E-01 curvature: -7.54 expect dE=-0.785E+00 dE for cont linesearch -0.673E-04 trial: gam= 1.25161 g(F)= 0.988E-01 g(S)= 0.542E-02 ort =-0.338E-02 (trialstep = 0.245E+00) search vector abs. value= 0.210E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676239399235E+03 0.89169E-02 -0.95367E+00 4224 0.579E+00 0.896E-01 DAV: 2 -0.676256440901E+03 -0.17042E-01 -0.20773E-01 4992 0.809E-01 0.542E-01 DAV: 3 -0.676255175488E+03 0.12654E-02 -0.38570E-03 5568 0.141E-01 0.334E-01 DAV: 4 -0.676255047063E+03 0.12842E-03 -0.39463E-03 5184 0.136E-01 0.881E-02 DAV: 5 -0.676255022854E+03 0.24209E-04 -0.72246E-04 5376 0.611E-02 0.475E-02 DAV: 6 -0.676255032994E+03 -0.10140E-04 -0.15543E-04 5088 0.223E-02 0.245E-02 DAV: 7 -0.676255029362E+03 0.36319E-05 -0.10858E-05 3488 0.921E-03 88 F= -.68861944E+03 E0= -.68861944E+03 d E =-.197055E-01 trial-energy change: -0.019705 1 .order -0.019823 -0.024497 -0.015149 step: 0.7644(harm= 0.6423) dis= 0.05359 next Energy= -688.634374 (dE=-0.346E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676167419461E+03 0.87614E-01 -0.42826E+01 4224 0.123E+01 0.190E+00 DAV: 2 -0.676245284831E+03 -0.77865E-01 -0.95691E-01 5024 0.173E+00 0.116E+00 DAV: 3 -0.676239496153E+03 0.57887E-02 -0.17235E-02 5536 0.299E-01 0.726E-01 DAV: 4 -0.676238797944E+03 0.69821E-03 -0.18459E-02 5184 0.293E-01 0.193E-01 DAV: 5 -0.676238662338E+03 0.13561E-03 -0.33968E-03 5344 0.133E-01 0.102E-01 DAV: 6 -0.676238705832E+03 -0.43494E-04 -0.72216E-04 5184 0.478E-02 0.528E-02 DAV: 7 -0.676238686524E+03 0.19308E-04 -0.58789E-05 5184 0.202E-02 0.276E-02 DAV: 8 -0.676238687570E+03 -0.10466E-05 -0.27530E-05 4768 0.105E-02 89 F= -.68863083E+03 E0= -.68863083E+03 d E =-.310983E-01 curvature: -6.10 expect dE=-0.595E+00 dE for cont linesearch -0.980E-03 trial: gam= 0.89969 g(F)= 0.969E-01 g(S)= 0.704E-03 ort =-0.184E-01 (trialstep = 0.349E+00) search vector abs. value= 0.176E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676216872157E+03 0.21814E-01 -0.15304E+01 4224 0.730E+00 0.111E+00 DAV: 2 -0.676243396243E+03 -0.26524E-01 -0.32868E-01 5120 0.103E+00 0.604E-01 DAV: 3 -0.676241215542E+03 0.21807E-02 -0.69773E-03 5504 0.197E-01 0.347E-01 DAV: 4 -0.676240957700E+03 0.25784E-03 -0.45619E-03 5184 0.144E-01 0.115E-01 DAV: 5 -0.676240987410E+03 -0.29710E-04 -0.77964E-04 5504 0.689E-02 0.466E-02 DAV: 6 -0.676241002855E+03 -0.15444E-04 -0.13522E-04 5216 0.212E-02 0.277E-02 DAV: 7 -0.676240998506E+03 0.43487E-05 -0.18484E-05 4256 0.118E-02 90 F= -.68864890E+03 E0= -.68864890E+03 d E =-.180655E-01 trial-energy change: -0.018065 1 .order -0.018266 -0.028298 -0.008235 step: 0.5058(harm= 0.4922) dis= 0.03453 next Energy= -688.650732 (dE=-0.199E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676230815595E+03 0.10187E-01 -0.30990E+00 4224 0.328E+00 0.501E-01 DAV: 2 -0.676236141400E+03 -0.53258E-02 -0.66090E-02 5088 0.462E-01 0.271E-01 DAV: 3 -0.676235702000E+03 0.43940E-03 -0.14282E-03 5504 0.884E-02 0.153E-01 DAV: 4 -0.676235649120E+03 0.52879E-04 -0.90894E-04 5184 0.644E-02 0.512E-02 DAV: 5 -0.676235656648E+03 -0.75282E-05 -0.15443E-04 5568 0.309E-02 0.210E-02 DAV: 6 -0.676235660621E+03 -0.39723E-05 -0.27272E-05 4768 0.960E-03 91 F= -.68865060E+03 E0= -.68865060E+03 d E =-.197636E-01 curvature: -5.29 expect dE=-0.423E+00 dE for cont linesearch -0.125E-04 trial: gam= 0.56401 g(F)= 0.791E-01 g(S)= 0.895E-03 ort =-0.204E-02 (trialstep = 0.380E+00) search vector abs. value= 0.638E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676240651996E+03 -0.49953E-02 -0.58996E+00 4224 0.456E+00 0.848E-01 DAV: 2 -0.676251668981E+03 -0.11017E-01 -0.12645E-01 5152 0.646E-01 0.470E-01 DAV: 3 -0.676250805091E+03 0.86389E-03 -0.28636E-03 5536 0.125E-01 0.265E-01 DAV: 4 -0.676250763202E+03 0.41889E-04 -0.15779E-03 5152 0.861E-02 0.682E-02 DAV: 5 -0.676250777830E+03 -0.14628E-04 -0.26621E-04 5312 0.387E-02 0.287E-02 DAV: 6 -0.676250780481E+03 -0.26507E-05 -0.36904E-05 4864 0.117E-02 92 F= -.68867458E+03 E0= -.68867458E+03 d E =-.239803E-01 trial-energy change: -0.023980 1 .order -0.023907 -0.029986 -0.017827 step: 0.8941(harm= 0.9380) dis= 0.03997 next Energy= -688.686800 (dE=-0.362E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676233299051E+03 0.17479E-01 -0.10774E+01 4224 0.616E+00 0.116E+00 DAV: 2 -0.676253522514E+03 -0.20223E-01 -0.23244E-01 5152 0.875E-01 0.636E-01 DAV: 3 -0.676251937593E+03 0.15849E-02 -0.52703E-03 5536 0.170E-01 0.358E-01 DAV: 4 -0.676251863343E+03 0.74250E-04 -0.29265E-03 5152 0.117E-01 0.921E-02 DAV: 5 -0.676251887444E+03 -0.24101E-04 -0.49754E-04 5312 0.530E-02 0.390E-02 DAV: 6 -0.676251891628E+03 -0.41841E-05 -0.69210E-05 5152 0.160E-02 93 F= -.68868751E+03 E0= -.68868751E+03 d E =-.369140E-01 curvature: -3.77 expect dE=-0.382E+00 dE for cont linesearch -0.479E-04 trial: gam= 1.31673 g(F)= 0.955E-01 g(S)= 0.593E-02 ort = 0.285E-02 (trialstep = 0.254E+00) search vector abs. value= 0.121E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676266801573E+03 -0.14914E-01 -0.46980E+00 4288 0.402E+00 0.603E-01 DAV: 2 -0.676275119491E+03 -0.83179E-02 -0.97895E-02 5152 0.564E-01 0.310E-01 DAV: 3 -0.676274517748E+03 0.60174E-03 -0.19416E-03 5440 0.101E-01 0.178E-01 DAV: 4 -0.676274459535E+03 0.58213E-04 -0.13967E-03 5216 0.829E-02 0.456E-02 DAV: 5 -0.676274466712E+03 -0.71765E-05 -0.22730E-04 5184 0.336E-02 0.270E-02 DAV: 6 -0.676274465260E+03 0.14515E-05 -0.48416E-05 5152 0.133E-02 94 F= -.68871046E+03 E0= -.68871046E+03 d E =-.229481E-01 trial-energy change: -0.022948 1 .order -0.022862 -0.026679 -0.019044 step: 0.7772(harm= 0.8863) dis= 0.04996 next Energy= -688.730877 (dE=-0.434E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676263478880E+03 0.10988E-01 -0.20013E+01 4224 0.830E+00 0.124E+00 DAV: 2 -0.676299158694E+03 -0.35680E-01 -0.41919E-01 5184 0.117E+00 0.641E-01 DAV: 3 -0.676296492812E+03 0.26659E-02 -0.83204E-03 5408 0.209E-01 0.369E-01 DAV: 4 -0.676296223582E+03 0.26923E-03 -0.60465E-03 5216 0.172E-01 0.949E-02 DAV: 5 -0.676296257125E+03 -0.33543E-04 -0.97407E-04 5184 0.696E-02 0.556E-02 DAV: 6 -0.676296255057E+03 0.20679E-05 -0.20594E-04 5184 0.271E-02 0.315E-02 DAV: 7 -0.676296245777E+03 0.92807E-05 -0.26143E-05 4960 0.151E-02 95 F= -.68873254E+03 E0= -.68873254E+03 d E =-.450337E-01 curvature: -4.96 expect dE=-0.488E+00 dE for cont linesearch -0.269E-03 trial: gam= 0.89870 g(F)= 0.956E-01 g(S)= 0.270E-02 ort = 0.812E-02 (trialstep = 0.358E+00) search vector abs. value= 0.109E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676315584301E+03 -0.19329E-01 -0.76994E+00 4224 0.525E+00 0.106E+00 DAV: 2 -0.676330003320E+03 -0.14419E-01 -0.17678E-01 5216 0.787E-01 0.600E-01 DAV: 3 -0.676329090878E+03 0.91244E-03 -0.45000E-03 5472 0.147E-01 0.338E-01 DAV: 4 -0.676329038784E+03 0.52094E-04 -0.21640E-03 5280 0.101E-01 0.954E-02 DAV: 5 -0.676329041919E+03 -0.31349E-05 -0.40291E-04 6176 0.504E-02 0.339E-02 DAV: 6 -0.676329037909E+03 0.40100E-05 -0.64765E-05 5120 0.153E-02 96 F= -.68876073E+03 E0= -.68876073E+03 d E =-.281889E-01 trial-energy change: -0.028189 1 .order -0.028241 -0.037828 -0.018654 step: 0.7070(harm= 0.7070) dis= 0.04433 next Energy= -688.769861 (dE=-0.373E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676330210934E+03 -0.11690E-02 -0.72904E+00 4224 0.511E+00 0.104E+00 DAV: 2 -0.676343984213E+03 -0.13773E-01 -0.16793E-01 5216 0.766E-01 0.581E-01 DAV: 3 -0.676343136242E+03 0.84797E-03 -0.42231E-03 5472 0.143E-01 0.324E-01 DAV: 4 -0.676343093179E+03 0.43063E-04 -0.20346E-03 5280 0.978E-02 0.914E-02 DAV: 5 -0.676343095452E+03 -0.22733E-05 -0.37976E-04 6112 0.494E-02 0.328E-02 DAV: 6 -0.676343091698E+03 0.37548E-05 -0.62099E-05 5120 0.151E-02 97 F= -.68876999E+03 E0= -.68876999E+03 d E =-.374477E-01 curvature: -3.66 expect dE=-0.340E+00 dE for cont linesearch -0.306E-05 trial: gam= 0.99761 g(F)= 0.894E-01 g(S)= 0.345E-02 ort = 0.956E-03 (trialstep = 0.396E+00) search vector abs. value= 0.118E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676353344959E+03 -0.10250E-01 -0.10555E+01 4224 0.613E+00 0.102E+00 DAV: 2 -0.676373555679E+03 -0.20211E-01 -0.22306E-01 5184 0.874E-01 0.442E-01 DAV: 3 -0.676372557994E+03 0.99769E-03 -0.45969E-03 5440 0.150E-01 0.259E-01 DAV: 4 -0.676372589102E+03 -0.31108E-04 -0.30198E-03 5184 0.121E-01 0.695E-02 DAV: 5 -0.676372605929E+03 -0.16827E-04 -0.50336E-04 5216 0.528E-02 0.382E-02 DAV: 6 -0.676372606928E+03 -0.99895E-06 -0.11481E-04 5152 0.205E-02 0.230E-02 DAV: 7 -0.676372601961E+03 0.49672E-05 -0.11925E-05 3776 0.102E-02 98 F= -.68879798E+03 E0= -.68879798E+03 d E =-.279920E-01 trial-energy change: -0.027992 1 .order -0.027944 -0.037136 -0.018751 step: 0.7992(harm= 0.7992) dis= 0.05338 next Energy= -688.807498 (dE=-0.375E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676364054905E+03 0.85520E-02 -0.10975E+01 4224 0.625E+00 0.104E+00 DAV: 2 -0.676385131990E+03 -0.21077E-01 -0.23240E-01 5184 0.892E-01 0.451E-01 DAV: 3 -0.676384058055E+03 0.10739E-02 -0.47137E-03 5440 0.153E-01 0.264E-01 DAV: 4 -0.676384089335E+03 -0.31280E-04 -0.32544E-03 5184 0.125E-01 0.716E-02 DAV: 5 -0.676384101341E+03 -0.12005E-04 -0.53523E-04 5216 0.546E-02 0.391E-02 DAV: 6 -0.676384103760E+03 -0.24193E-05 -0.12412E-04 5184 0.211E-02 0.234E-02 DAV: 7 -0.676384098957E+03 0.48031E-05 -0.12588E-05 3808 0.102E-02 99 F= -.68880754E+03 E0= -.68880754E+03 d E =-.375466E-01 curvature: -5.04 expect dE=-0.500E+00 dE for cont linesearch -0.195E-05 trial: gam= 1.01303 g(F)= 0.975E-01 g(S)= 0.174E-02 ort =-0.676E-03 (trialstep = 0.430E+00) search vector abs. value= 0.131E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676380343786E+03 0.37600E-02 -0.13629E+01 4224 0.699E+00 0.135E+00 DAV: 2 -0.676408263501E+03 -0.27920E-01 -0.31396E-01 5216 0.105E+00 0.728E-01 DAV: 3 -0.676407090861E+03 0.11726E-02 -0.72139E-03 5472 0.189E-01 0.417E-01 DAV: 4 -0.676407240419E+03 -0.14956E-03 -0.39311E-03 5184 0.131E-01 0.119E-01 DAV: 5 -0.676407261604E+03 -0.21185E-04 -0.75805E-04 5888 0.696E-02 0.438E-02 DAV: 6 -0.676407271235E+03 -0.96311E-05 -0.11266E-04 5344 0.191E-02 0.270E-02 DAV: 7 -0.676407267478E+03 0.37567E-05 -0.28371E-05 4448 0.122E-02 100 F= -.68883309E+03 E0= -.68883309E+03 d E =-.255517E-01 trial-energy change: -0.025552 1 .order -0.025461 -0.042330 -0.008592 step: 0.5368(harm= 0.5390) dis= 0.03802 next Energy= -688.834165 (dE=-0.266E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676406030383E+03 0.12409E-02 -0.84920E-01 4352 0.175E+00 0.333E-01 DAV: 2 -0.676407785488E+03 -0.17551E-02 -0.19730E-02 5216 0.263E-01 0.184E-01 DAV: 3 -0.676407709348E+03 0.76141E-04 -0.45416E-04 5536 0.473E-02 0.109E-01 DAV: 4 -0.676407715658E+03 -0.63107E-05 -0.26197E-04 5184 0.341E-02 0.314E-02 DAV: 5 -0.676407716452E+03 -0.79419E-06 -0.51553E-05 5312 0.187E-02 101 F= -.68883409E+03 E0= -.68883409E+03 d E =-.265472E-01 curvature: -3.59 expect dE=-0.163E+00 dE for cont linesearch -0.160E-05 trial: gam= 0.40694 g(F)= 0.438E-01 g(S)= 0.156E-02 ort =-0.764E-03 (trialstep = 0.451E+00) search vector abs. value= 0.262E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676413135268E+03 -0.54196E-02 -0.42587E+00 4224 0.388E+00 0.772E-01 DAV: 2 -0.676421588382E+03 -0.84531E-02 -0.97476E-02 5184 0.577E-01 0.313E-01 DAV: 3 -0.676420963158E+03 0.62522E-03 -0.21708E-03 5504 0.107E-01 0.161E-01 DAV: 4 -0.676420880270E+03 0.82888E-04 -0.11514E-03 5088 0.768E-02 0.530E-02 DAV: 5 -0.676420885810E+03 -0.55401E-05 -0.20534E-04 5472 0.356E-02 0.251E-02 DAV: 6 -0.676420884317E+03 0.14930E-05 -0.35546E-05 5024 0.118E-02 102 F= -.68884760E+03 E0= -.68884760E+03 d E =-.135157E-01 trial-energy change: -0.013516 1 .order -0.013523 -0.020307 -0.006738 step: 0.6750(harm= 0.6750) dis= 0.01956 next Energy= -688.849282 (dE=-0.152E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676420536142E+03 0.34967E-03 -0.10517E+00 4352 0.193E+00 0.385E-01 DAV: 2 -0.676422622986E+03 -0.20868E-02 -0.24139E-02 5184 0.287E-01 0.155E-01 DAV: 3 -0.676422463453E+03 0.15953E-03 -0.53681E-04 5504 0.536E-02 0.796E-02 DAV: 4 -0.676422436811E+03 0.26642E-04 -0.28900E-04 5184 0.395E-02 0.263E-02 DAV: 5 -0.676422436916E+03 -0.10547E-06 -0.54756E-05 5280 0.185E-02 103 F= -.68884930E+03 E0= -.68884930E+03 d E =-.152111E-01 curvature: -1.96 expect dE=-0.108E+00 dE for cont linesearch -0.107E-05 trial: gam= 1.19644 g(F)= 0.531E-01 g(S)= 0.205E-02 ort = 0.378E-03 (trialstep = 0.301E+00) search vector abs. value= 0.431E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676433134323E+03 -0.10698E-01 -0.34510E+00 4224 0.347E+00 0.644E-01 DAV: 2 -0.676439639774E+03 -0.65055E-02 -0.75871E-02 5216 0.501E-01 0.297E-01 DAV: 3 -0.676439163351E+03 0.47642E-03 -0.14847E-03 5472 0.881E-02 0.165E-01 DAV: 4 -0.676439100864E+03 0.62487E-04 -0.10259E-03 5088 0.696E-02 0.483E-02 DAV: 5 -0.676439101807E+03 -0.94337E-06 -0.16185E-04 5472 0.314E-02 0.220E-02 DAV: 6 -0.676439102269E+03 -0.46122E-06 -0.34857E-05 4960 0.113E-02 104 F= -.68886209E+03 E0= -.68886209E+03 d E =-.127876E-01 trial-energy change: -0.012788 1 .order -0.012782 -0.016744 -0.008819 step: 0.6367(harm= 0.6367) dis= 0.02216 next Energy= -688.866986 (dE=-0.177E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676441053146E+03 -0.19513E-02 -0.42754E+00 4288 0.386E+00 0.716E-01 DAV: 2 -0.676449123300E+03 -0.80702E-02 -0.94185E-02 5216 0.558E-01 0.331E-01 DAV: 3 -0.676448520952E+03 0.60235E-03 -0.18590E-03 5472 0.985E-02 0.182E-01 DAV: 4 -0.676448435515E+03 0.85437E-04 -0.12550E-03 5088 0.769E-02 0.539E-02 DAV: 5 -0.676448436352E+03 -0.83699E-06 -0.19742E-04 5472 0.350E-02 0.246E-02 DAV: 6 -0.676448436520E+03 -0.16824E-06 -0.43229E-05 5024 0.127E-02 105 F= -.68886707E+03 E0= -.68886707E+03 d E =-.177758E-01 curvature: -2.47 expect dE=-0.102E+00 dE for cont linesearch -0.412E-06 trial: gam= 0.77520 g(F)= 0.411E-01 g(S)= 0.105E-03 ort = 0.268E-03 (trialstep = 0.368E+00) search vector abs. value= 0.301E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676456440731E+03 -0.80044E-02 -0.40177E+00 4288 0.372E+00 0.640E-01 DAV: 2 -0.676464350910E+03 -0.79102E-02 -0.89184E-02 5184 0.537E-01 0.267E-01 DAV: 3 -0.676463837708E+03 0.51320E-03 -0.16220E-03 5504 0.939E-02 0.145E-01 DAV: 4 -0.676463766206E+03 0.71502E-04 -0.93278E-04 5056 0.668E-02 0.456E-02 DAV: 5 -0.676463772652E+03 -0.64463E-05 -0.14803E-04 5344 0.285E-02 0.212E-02 DAV: 6 -0.676463772960E+03 -0.30798E-06 -0.23416E-05 4448 0.944E-03 106 F= -.68887791E+03 E0= -.68887791E+03 d E =-.108382E-01 trial-energy change: -0.010838 1 .order -0.010762 -0.015264 -0.006260 step: 0.6048(harm= 0.6246) dis= 0.01679 next Energy= -688.879940 (dE=-0.129E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676465860978E+03 -0.20883E-02 -0.16541E+00 4288 0.239E+00 0.413E-01 DAV: 2 -0.676469122040E+03 -0.32611E-02 -0.36766E-02 5184 0.345E-01 0.172E-01 DAV: 3 -0.676468909232E+03 0.21281E-03 -0.66498E-04 5504 0.605E-02 0.939E-02 DAV: 4 -0.676468877752E+03 0.31480E-04 -0.38895E-04 5120 0.434E-02 0.297E-02 DAV: 5 -0.676468879286E+03 -0.15333E-05 -0.63184E-05 5248 0.187E-02 107 F= -.68888011E+03 E0= -.68888011E+03 d E =-.130391E-01 curvature: -2.25 expect dE=-0.857E-01 dE for cont linesearch -0.182E-04 trial: gam= 0.88993 g(F)= 0.361E-01 g(S)= 0.194E-02 ort = 0.156E-02 (trialstep = 0.416E+00) search vector abs. value= 0.279E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676475971796E+03 -0.70940E-02 -0.51662E+00 4224 0.417E+00 0.654E-01 DAV: 2 -0.676485370268E+03 -0.93985E-02 -0.11196E-01 5120 0.605E-01 0.346E-01 DAV: 3 -0.676484624694E+03 0.74557E-03 -0.21844E-03 5504 0.107E-01 0.206E-01 DAV: 4 -0.676484452554E+03 0.17214E-03 -0.15023E-03 5088 0.871E-02 0.562E-02 DAV: 5 -0.676484462565E+03 -0.10011E-04 -0.26414E-04 5184 0.364E-02 0.264E-02 DAV: 6 -0.676484462698E+03 -0.13334E-06 -0.47038E-05 5120 0.128E-02 108 F= -.68889258E+03 E0= -.68889258E+03 d E =-.124712E-01 trial-energy change: -0.012471 1 .order -0.012463 -0.016388 -0.008538 step: 0.8679(harm= 0.8679) dis= 0.02453 next Energy= -688.897218 (dE=-0.171E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676482672791E+03 0.17898E-02 -0.61160E+00 4224 0.454E+00 0.713E-01 DAV: 2 -0.676493805781E+03 -0.11133E-01 -0.13256E-01 5120 0.658E-01 0.377E-01 DAV: 3 -0.676492916599E+03 0.88918E-03 -0.26001E-03 5504 0.117E-01 0.225E-01 DAV: 4 -0.676492708962E+03 0.20764E-03 -0.17955E-03 5152 0.954E-02 0.615E-02 DAV: 5 -0.676492720106E+03 -0.11144E-04 -0.31852E-04 5088 0.400E-02 0.289E-02 DAV: 6 -0.676492720284E+03 -0.17790E-06 -0.56595E-05 5248 0.140E-02 109 F= -.68889743E+03 E0= -.68889743E+03 d E =-.173160E-01 curvature: -3.07 expect dE=-0.149E+00 dE for cont linesearch -0.256E-05 trial: gam= 1.31569 g(F)= 0.477E-01 g(S)= 0.722E-03 ort = 0.482E-03 (trialstep = 0.265E+00) search vector abs. value= 0.533E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676501421038E+03 -0.87009E-02 -0.37872E+00 4224 0.358E+00 0.579E-01 DAV: 2 -0.676508486103E+03 -0.70651E-02 -0.83855E-02 5024 0.518E-01 0.247E-01 DAV: 3 -0.676508006386E+03 0.47972E-03 -0.16739E-03 5568 0.901E-02 0.144E-01 DAV: 4 -0.676507894044E+03 0.11234E-03 -0.10120E-03 5184 0.709E-02 0.448E-02 DAV: 5 -0.676507899245E+03 -0.52009E-05 -0.16368E-04 5152 0.286E-02 0.243E-02 DAV: 6 -0.676507898636E+03 0.60943E-06 -0.44492E-05 4896 0.132E-02 110 F= -.68890740E+03 E0= -.68890740E+03 d E =-.997608E-02 trial-energy change: -0.009976 1 .order -0.009896 -0.012997 -0.006795 step: 0.5174(harm= 0.5556) dis= 0.02053 next Energy= -688.910705 (dE=-0.133E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676510718629E+03 -0.28194E-02 -0.34268E+00 4224 0.341E+00 0.551E-01 DAV: 2 -0.676517117399E+03 -0.63988E-02 -0.75892E-02 5024 0.492E-01 0.235E-01 DAV: 3 -0.676516683400E+03 0.43400E-03 -0.15098E-03 5600 0.855E-02 0.137E-01 DAV: 4 -0.676516581460E+03 0.10194E-03 -0.91555E-04 5184 0.670E-02 0.425E-02 DAV: 5 -0.676516585178E+03 -0.37184E-05 -0.14726E-04 5248 0.273E-02 0.231E-02 DAV: 6 -0.676516584278E+03 0.89969E-06 -0.39721E-05 4800 0.126E-02 111 F= -.68891112E+03 E0= -.68891112E+03 d E =-.136894E-01 curvature: -2.97 expect dE=-0.651E-01 dE for cont linesearch -0.611E-04 trial: gam= 0.39567 g(F)= 0.216E-01 g(S)= 0.331E-03 ort = 0.331E-02 (trialstep = 0.316E+00) search vector abs. value= 0.108E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676523146830E+03 -0.65617E-02 -0.11332E+00 4224 0.197E+00 0.365E-01 DAV: 2 -0.676525465499E+03 -0.23187E-02 -0.27141E-02 5088 0.296E-01 0.220E-01 DAV: 3 -0.676525305453E+03 0.16005E-03 -0.57994E-04 5568 0.527E-02 0.128E-01 DAV: 4 -0.676525287977E+03 0.17476E-04 -0.35949E-04 5120 0.396E-02 0.413E-02 DAV: 5 -0.676525289101E+03 -0.11235E-05 -0.63081E-05 5408 0.198E-02 112 F= -.68891711E+03 E0= -.68891711E+03 d E =-.599255E-02 trial-energy change: -0.005993 1 .order -0.005975 -0.007343 -0.004606 step: 0.8467(harm= 0.8467) dis= 0.01400 next Energy= -688.920969 (dE=-0.985E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676527669614E+03 -0.23816E-02 -0.32064E+00 4224 0.332E+00 0.611E-01 DAV: 2 -0.676534248716E+03 -0.65791E-02 -0.76827E-02 5120 0.498E-01 0.369E-01 DAV: 3 -0.676533791571E+03 0.45715E-03 -0.16140E-03 5568 0.881E-02 0.216E-01 DAV: 4 -0.676533740766E+03 0.50805E-04 -0.10041E-03 5120 0.660E-02 0.701E-02 DAV: 5 -0.676533745933E+03 -0.51664E-05 -0.17555E-04 5600 0.333E-02 0.218E-02 DAV: 6 -0.676533745958E+03 -0.25269E-07 -0.28465E-05 4640 0.101E-02 113 F= -.68892096E+03 E0= -.68892096E+03 d E =-.984504E-02 curvature: -1.96 expect dE=-0.656E-01 dE for cont linesearch -0.747E-06 trial: gam= 1.62220 g(F)= 0.318E-01 g(S)= 0.160E-02 ort =-0.203E-03 (trialstep = 0.144E+00) search vector abs. value= 0.317E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676536452205E+03 -0.27063E-02 -0.70410E-01 4224 0.156E+00 0.212E-01 DAV: 2 -0.676537886296E+03 -0.14341E-02 -0.16195E-02 4928 0.228E-01 0.104E-01 DAV: 3 -0.676537810182E+03 0.76114E-04 -0.26959E-04 5568 0.350E-02 0.652E-02 DAV: 4 -0.676537797211E+03 0.12971E-04 -0.25919E-04 5152 0.352E-02 0.209E-02 DAV: 5 -0.676537797686E+03 -0.47564E-06 -0.42961E-05 5056 0.148E-02 114 F= -.68892540E+03 E0= -.68892540E+03 d E =-.443948E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004439 1 .order -0.004441 -0.004756 -0.004126 step: 0.5748(harm= 1.0844) dis= 0.01525 next Energy= -688.938909 (dE=-0.179E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676534159387E+03 0.36378E-02 -0.63234E+00 4224 0.466E+00 0.632E-01 DAV: 2 -0.676546961325E+03 -0.12802E-01 -0.14478E-01 4928 0.682E-01 0.313E-01 DAV: 3 -0.676546273308E+03 0.68802E-03 -0.23926E-03 5568 0.105E-01 0.197E-01 DAV: 4 -0.676546158536E+03 0.11477E-03 -0.23581E-03 5152 0.106E-01 0.632E-02 DAV: 5 -0.676546158877E+03 -0.34082E-06 -0.39516E-04 5216 0.450E-02 0.360E-02 DAV: 6 -0.676546163276E+03 -0.43996E-05 -0.10610E-04 4992 0.196E-02 0.181E-02 DAV: 7 -0.676546161056E+03 0.22205E-05 -0.80093E-06 3296 0.760E-03 115 F= -.68893486E+03 E0= -.68893486E+03 d E =-.138980E-01 curvature: -3.67 expect dE=-0.797E-01 dE for cont linesearch -0.260E-02 ZBRENT: increasing intervall opt : 1.4371 next Energy= -688.935929 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676497930380E+03 0.48233E-01 -0.25320E+01 4224 0.933E+00 0.127E+00 DAV: 2 -0.676549069889E+03 -0.51140E-01 -0.57997E-01 4928 0.137E+00 0.628E-01 DAV: 3 -0.676546274730E+03 0.27952E-02 -0.95946E-03 5568 0.210E-01 0.398E-01 DAV: 4 -0.676545756629E+03 0.51810E-03 -0.94055E-03 5152 0.213E-01 0.127E-01 DAV: 5 -0.676545763143E+03 -0.65144E-05 -0.15954E-03 5216 0.902E-02 0.723E-02 DAV: 6 -0.676545779848E+03 -0.16705E-04 -0.41718E-04 5088 0.389E-02 0.369E-02 DAV: 7 -0.676545770355E+03 0.94931E-05 -0.38083E-05 5216 0.156E-02 116 F= -.68893634E+03 E0= -.68893634E+03 d E =-.153801E-01 curvature: -1.51 expect dE=-0.113E+00 dE for cont linesearch -0.644E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.0603 next Energy= -688.938533 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676539593828E+03 0.61860E-02 -0.48274E+00 4224 0.407E+00 0.545E-01 DAV: 2 -0.676549359658E+03 -0.97658E-02 -0.11024E-01 4928 0.594E-01 0.273E-01 DAV: 3 -0.676548828145E+03 0.53151E-03 -0.18393E-03 5568 0.921E-02 0.169E-01 DAV: 4 -0.676548740676E+03 0.87469E-04 -0.17641E-03 5152 0.916E-02 0.546E-02 DAV: 5 -0.676548740481E+03 0.19515E-06 -0.29053E-04 5216 0.385E-02 0.303E-02 DAV: 6 -0.676548742984E+03 -0.25029E-05 -0.77110E-05 4928 0.167E-02 117 F= -.68893855E+03 E0= -.68893855E+03 d E =-.175886E-01 curvature: -5.14 expect dE=-0.211E+00 dE for cont linesearch -0.507E-05 trial: gam= 1.07319 g(F)= 0.398E-01 g(S)= 0.133E-02 ort = 0.559E-03 (trialstep = 0.254E+00) search vector abs. value= 0.407E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676547942037E+03 0.79844E-03 -0.27254E+00 4224 0.307E+00 0.571E-01 DAV: 2 -0.676553381072E+03 -0.54390E-02 -0.65824E-02 5056 0.463E-01 0.316E-01 DAV: 3 -0.676552980186E+03 0.40089E-03 -0.13990E-03 5568 0.844E-02 0.185E-01 DAV: 4 -0.676552937417E+03 0.42769E-04 -0.89034E-04 5216 0.633E-02 0.474E-02 DAV: 5 -0.676552938234E+03 -0.81757E-06 -0.15665E-04 5472 0.308E-02 0.195E-02 DAV: 6 -0.676552941906E+03 -0.36715E-05 -0.25727E-05 4544 0.940E-03 118 F= -.68894647E+03 E0= -.68894647E+03 d E =-.792047E-02 trial-energy change: -0.007920 1 .order -0.007984 -0.010625 -0.005343 step: 0.5605(harm= 0.5117) dis= 0.01537 next Energy= -688.949575 (dE=-0.110E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676543864009E+03 0.90742E-02 -0.39550E+00 4224 0.369E+00 0.690E-01 DAV: 2 -0.676551827084E+03 -0.79631E-02 -0.96091E-02 5056 0.559E-01 0.379E-01 DAV: 3 -0.676551273897E+03 0.55319E-03 -0.20226E-03 5568 0.101E-01 0.222E-01 DAV: 4 -0.676551223134E+03 0.50763E-04 -0.12836E-03 5216 0.761E-02 0.568E-02 DAV: 5 -0.676551223634E+03 -0.50044E-06 -0.22772E-04 5504 0.371E-02 0.237E-02 DAV: 6 -0.676551228696E+03 -0.50617E-05 -0.38509E-05 4800 0.114E-02 119 F= -.68894920E+03 E0= -.68894920E+03 d E =-.106458E-01 curvature: -2.41 expect dE=-0.666E-01 dE for cont linesearch -0.668E-04 trial: gam= 0.75814 g(F)= 0.268E-01 g(S)= 0.835E-03 ort =-0.336E-02 (trialstep = 0.316E+00) search vector abs. value= 0.257E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676552101712E+03 -0.87808E-03 -0.26600E+00 4224 0.301E+00 0.405E-01 DAV: 2 -0.676557279073E+03 -0.51774E-02 -0.60303E-02 4992 0.442E-01 0.211E-01 DAV: 3 -0.676556946982E+03 0.33209E-03 -0.10407E-03 5568 0.721E-02 0.132E-01 DAV: 4 -0.676556878665E+03 0.68317E-04 -0.87751E-04 5184 0.657E-02 0.374E-02 DAV: 5 -0.676556888525E+03 -0.98604E-05 -0.15210E-04 5184 0.271E-02 0.204E-02 DAV: 6 -0.676556890204E+03 -0.16791E-05 -0.30177E-05 4768 0.104E-02 120 F= -.68895578E+03 E0= -.68895578E+03 d E =-.658177E-02 trial-energy change: -0.006582 1 .order -0.006547 -0.007933 -0.005161 step: 0.9034(harm= 0.9034) dis= 0.01760 next Energy= -688.960550 (dE=-0.114E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676543663717E+03 0.13225E-01 -0.92214E+00 4224 0.560E+00 0.755E-01 DAV: 2 -0.676561569204E+03 -0.17905E-01 -0.20916E-01 4992 0.823E-01 0.393E-01 DAV: 3 -0.676560409731E+03 0.11595E-02 -0.35988E-03 5568 0.135E-01 0.245E-01 DAV: 4 -0.676560158949E+03 0.25078E-03 -0.30535E-03 5184 0.123E-01 0.698E-02 DAV: 5 -0.676560188813E+03 -0.29863E-04 -0.53377E-04 5184 0.507E-02 0.379E-02 DAV: 6 -0.676560191962E+03 -0.31491E-05 -0.10446E-04 5024 0.193E-02 0.212E-02 DAV: 7 -0.676560188959E+03 0.30025E-05 -0.92438E-06 3808 0.917E-03 121 F= -.68896072E+03 E0= -.68896072E+03 d E =-.115182E-01 curvature: -4.61 expect dE=-0.188E+00 dE for cont linesearch -0.920E-06 trial: gam= 1.26319 g(F)= 0.401E-01 g(S)= 0.755E-03 ort = 0.226E-03 (trialstep = 0.247E+00) search vector abs. value= 0.451E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676564069425E+03 -0.38775E-02 -0.27203E+00 4224 0.304E+00 0.526E-01 DAV: 2 -0.676569662816E+03 -0.55934E-02 -0.64868E-02 4992 0.460E-01 0.299E-01 DAV: 3 -0.676569265853E+03 0.39696E-03 -0.11948E-03 5568 0.777E-02 0.184E-01 DAV: 4 -0.676569187909E+03 0.77944E-04 -0.10431E-03 5184 0.707E-02 0.502E-02 DAV: 5 -0.676569192232E+03 -0.43229E-05 -0.18776E-04 5216 0.319E-02 0.241E-02 DAV: 6 -0.676569193321E+03 -0.10891E-05 -0.35493E-05 5120 0.111E-02 122 F= -.68896883E+03 E0= -.68896883E+03 d E =-.811458E-02 trial-energy change: -0.008115 1 .order -0.008060 -0.010134 -0.005987 step: 0.5497(harm= 0.6026) dis= 0.01263 next Energy= -688.972611 (dE=-0.119E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676566918371E+03 0.22739E-02 -0.41119E+00 4224 0.373E+00 0.648E-01 DAV: 2 -0.676575397304E+03 -0.84789E-02 -0.98188E-02 5024 0.565E-01 0.366E-01 DAV: 3 -0.676574799560E+03 0.59774E-03 -0.17762E-03 5568 0.947E-02 0.225E-01 DAV: 4 -0.676574685182E+03 0.11438E-03 -0.15195E-03 5184 0.848E-02 0.608E-02 DAV: 5 -0.676574692467E+03 -0.72849E-05 -0.27412E-04 5248 0.388E-02 0.287E-02 DAV: 6 -0.676574693755E+03 -0.12882E-05 -0.47472E-05 5152 0.128E-02 123 F= -.68897319E+03 E0= -.68897319E+03 d E =-.124700E-01 curvature: -3.23 expect dE=-0.591E-01 dE for cont linesearch -0.108E-03 ZBRENT: extrapolating opt : 0.6074 next Energy= -688.973298 (dE=-0.126E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676574757225E+03 -0.64758E-04 -0.14966E-01 4352 0.713E-01 0.127E-01 DAV: 2 -0.676575070976E+03 -0.31375E-03 -0.36333E-03 4992 0.109E-01 0.688E-02 DAV: 3 -0.676575050342E+03 0.20634E-04 -0.66449E-05 5568 0.184E-02 0.413E-02 DAV: 4 -0.676575046465E+03 0.38778E-05 -0.52598E-05 4992 0.163E-02 124 F= -.68897331E+03 E0= -.68897331E+03 d E =-.125983E-01 curvature: -3.35 expect dE=-0.758E-01 dE for cont linesearch -0.158E-05 trial: gam= 0.63465 g(F)= 0.217E-01 g(S)= 0.896E-03 ort =-0.460E-03 (trialstep = 0.319E+00) search vector abs. value= 0.204E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676576011317E+03 -0.96097E-03 -0.19675E+00 4224 0.260E+00 0.545E-01 DAV: 2 -0.676579982795E+03 -0.39715E-02 -0.46964E-02 5088 0.394E-01 0.217E-01 DAV: 3 -0.676579640033E+03 0.34276E-03 -0.94794E-04 5536 0.679E-02 0.122E-01 DAV: 4 -0.676579580510E+03 0.59523E-04 -0.63463E-04 5184 0.554E-02 0.340E-02 DAV: 5 -0.676579585636E+03 -0.51268E-05 -0.10084E-04 5248 0.227E-02 0.189E-02 DAV: 6 -0.676579585284E+03 0.35273E-06 -0.18187E-05 3776 0.825E-03 125 F= -.68897846E+03 E0= -.68897846E+03 d E =-.514680E-02 trial-energy change: -0.005147 1 .order -0.005062 -0.007117 -0.003007 step: 0.5131(harm= 0.5518) dis= 0.00875 next Energy= -688.979397 (dE=-0.608E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676578957193E+03 0.62844E-03 -0.73237E-01 4224 0.158E+00 0.335E-01 DAV: 2 -0.676580443874E+03 -0.14867E-02 -0.17521E-02 5088 0.241E-01 0.132E-01 DAV: 3 -0.676580315977E+03 0.12790E-03 -0.35264E-04 5536 0.413E-02 0.736E-02 DAV: 4 -0.676580292672E+03 0.23305E-04 -0.23090E-04 5184 0.337E-02 0.203E-02 DAV: 5 -0.676580294733E+03 -0.20612E-05 -0.37513E-05 5184 0.137E-02 126 F= -.68897953E+03 E0= -.68897953E+03 d E =-.621468E-02 curvature: -2.45 expect dE=-0.524E-01 dE for cont linesearch -0.272E-04 trial: gam= 0.88689 g(F)= 0.211E-01 g(S)= 0.366E-03 ort = 0.150E-02 (trialstep = 0.358E+00) search vector abs. value= 0.184E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676581858145E+03 -0.15655E-02 -0.21746E+00 4224 0.272E+00 0.437E-01 DAV: 2 -0.676585875296E+03 -0.40172E-02 -0.49588E-02 5088 0.412E-01 0.240E-01 DAV: 3 -0.676585556762E+03 0.31853E-03 -0.11421E-03 5536 0.740E-02 0.142E-01 DAV: 4 -0.676585510831E+03 0.45931E-04 -0.72896E-04 5184 0.561E-02 0.442E-02 DAV: 5 -0.676585514289E+03 -0.34581E-05 -0.11704E-04 5664 0.273E-02 0.170E-02 DAV: 6 -0.676585517366E+03 -0.30761E-05 -0.19906E-05 4416 0.830E-03 127 F= -.68898623E+03 E0= -.68898623E+03 d E =-.670151E-02 trial-energy change: -0.006702 1 .order -0.006678 -0.008138 -0.005218 step: 0.9967(harm= 0.9967) dis= 0.01778 next Energy= -688.990869 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676576124165E+03 0.93901E-02 -0.69479E+00 4224 0.487E+00 0.788E-01 DAV: 2 -0.676588886901E+03 -0.12763E-01 -0.15814E-01 5088 0.735E-01 0.429E-01 DAV: 3 -0.676587852656E+03 0.10342E-02 -0.36846E-03 5504 0.132E-01 0.253E-01 DAV: 4 -0.676587692034E+03 0.16062E-03 -0.23209E-03 5184 0.999E-02 0.786E-02 DAV: 5 -0.676587700871E+03 -0.88366E-05 -0.37020E-04 5664 0.486E-02 0.306E-02 DAV: 6 -0.676587709387E+03 -0.85168E-05 -0.67098E-05 5152 0.151E-02 128 F= -.68899099E+03 E0= -.68899099E+03 d E =-.114656E-01 curvature: -4.04 expect dE=-0.942E-01 dE for cont linesearch -0.780E-07 trial: gam= 1.23987 g(F)= 0.231E-01 g(S)= 0.202E-03 ort = 0.597E-04 (trialstep = 0.292E+00) search vector abs. value= 0.307E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676587266334E+03 0.43454E-03 -0.25411E+00 4224 0.295E+00 0.495E-01 DAV: 2 -0.676592169127E+03 -0.49028E-02 -0.58248E-02 5120 0.444E-01 0.227E-01 DAV: 3 -0.676591766971E+03 0.40216E-03 -0.11861E-03 5472 0.773E-02 0.134E-01 DAV: 4 -0.676591711773E+03 0.55198E-04 -0.83176E-04 5184 0.605E-02 0.418E-02 DAV: 5 -0.676591719462E+03 -0.76889E-05 -0.12891E-04 5440 0.268E-02 0.178E-02 DAV: 6 -0.676591722293E+03 -0.28313E-05 -0.16626E-05 3840 0.783E-03 129 F= -.68899634E+03 E0= -.68899634E+03 d E =-.534125E-02 trial-energy change: -0.005341 1 .order -0.005226 -0.006824 -0.003628 step: 0.5293(harm= 0.6226) dis= 0.01273 next Energy= -688.997877 (dE=-0.688E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676589659690E+03 0.20598E-02 -0.16888E+00 4224 0.240E+00 0.403E-01 DAV: 2 -0.676592914244E+03 -0.32546E-02 -0.38691E-02 5120 0.362E-01 0.185E-01 DAV: 3 -0.676592643919E+03 0.27033E-03 -0.78266E-04 5472 0.630E-02 0.109E-01 DAV: 4 -0.676592605687E+03 0.38231E-04 -0.55727E-04 5184 0.495E-02 0.340E-02 DAV: 5 -0.676592610481E+03 -0.47934E-05 -0.86985E-05 5440 0.220E-02 130 F= -.68899828E+03 E0= -.68899828E+03 d E =-.728611E-02 curvature: -3.76 expect dE=-0.652E-01 dE for cont linesearch -0.181E-03 ZBRENT: extrapolating opt : 0.6357 next Energy= -688.998485 (dE=-0.749E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676591728599E+03 0.87709E-03 -0.33712E-01 4224 0.107E+00 0.183E-01 DAV: 2 -0.676592384375E+03 -0.65578E-03 -0.77490E-03 5120 0.162E-01 0.827E-02 DAV: 3 -0.676592334250E+03 0.50125E-04 -0.15473E-04 5472 0.282E-02 0.485E-02 DAV: 4 -0.676592329289E+03 0.49601E-05 -0.10687E-04 5184 0.217E-02 0.151E-02 DAV: 5 -0.676592330292E+03 -0.10023E-05 -0.15333E-05 3712 0.984E-03 131 F= -.68899846E+03 E0= -.68899846E+03 d E =-.747081E-02 curvature: -4.24 expect dE=-0.101E+00 dE for cont linesearch -0.119E-05 trial: gam= 1.00220 g(F)= 0.236E-01 g(S)= 0.252E-03 ort =-0.294E-03 (trialstep = 0.334E+00) search vector abs. value= 0.331E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676589097786E+03 0.32315E-02 -0.36412E+00 4224 0.354E+00 0.526E-01 DAV: 2 -0.676596032093E+03 -0.69343E-02 -0.81569E-02 4992 0.526E-01 0.290E-01 DAV: 3 -0.676595515344E+03 0.51675E-03 -0.14670E-03 5440 0.840E-02 0.179E-01 DAV: 4 -0.676595438326E+03 0.77018E-04 -0.12897E-03 5152 0.765E-02 0.480E-02 DAV: 5 -0.676595444694E+03 -0.63676E-05 -0.21989E-04 5248 0.342E-02 0.236E-02 DAV: 6 -0.676595447299E+03 -0.26051E-05 -0.32494E-05 4896 0.105E-02 132 F= -.68900447E+03 E0= -.68900447E+03 d E =-.600226E-02 trial-energy change: -0.006002 1 .order -0.005959 -0.007874 -0.004044 step: 0.6449(harm= 0.6857) dis= 0.01615 next Energy= -689.006389 (dE=-0.792E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676589446180E+03 0.59985E-02 -0.31733E+00 4224 0.330E+00 0.493E-01 DAV: 2 -0.676595496869E+03 -0.60507E-02 -0.71200E-02 4992 0.492E-01 0.271E-01 DAV: 3 -0.676595049512E+03 0.44736E-03 -0.12873E-03 5440 0.785E-02 0.167E-01 DAV: 4 -0.676594982249E+03 0.67264E-04 -0.11213E-03 5152 0.717E-02 0.447E-02 DAV: 5 -0.676594987822E+03 -0.55728E-05 -0.19193E-04 5248 0.321E-02 0.223E-02 DAV: 6 -0.676594989880E+03 -0.20583E-05 -0.30014E-05 4896 0.102E-02 133 F= -.68900665E+03 E0= -.68900665E+03 d E =-.818570E-02 curvature: -4.75 expect dE=-0.984E-01 dE for cont linesearch -0.337E-04 trial: gam= 0.76076 g(F)= 0.199E-01 g(S)= 0.838E-03 ort = 0.153E-02 (trialstep = 0.396E+00) search vector abs. value= 0.215E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676590692045E+03 0.42958E-02 -0.34687E+00 4224 0.348E+00 0.523E-01 DAV: 2 -0.676596853811E+03 -0.61618E-02 -0.79473E-02 5088 0.525E-01 0.271E-01 DAV: 3 -0.676596288250E+03 0.56556E-03 -0.17301E-03 5472 0.928E-02 0.162E-01 DAV: 4 -0.676596174943E+03 0.11331E-03 -0.10383E-03 5184 0.666E-02 0.540E-02 DAV: 5 -0.676596184685E+03 -0.97419E-05 -0.16699E-04 5792 0.315E-02 0.206E-02 DAV: 6 -0.676596190341E+03 -0.56565E-05 -0.22493E-05 4608 0.901E-03 134 F= -.68901313E+03 E0= -.68901313E+03 d E =-.647982E-02 trial-energy change: -0.006480 1 .order -0.006431 -0.008666 -0.004196 step: 0.7275(harm= 0.7674) dis= 0.01471 next Energy= -689.014917 (dE=-0.827E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676589971841E+03 0.62128E-02 -0.24355E+00 4224 0.291E+00 0.438E-01 DAV: 2 -0.676594285929E+03 -0.43141E-02 -0.55694E-02 5056 0.439E-01 0.228E-01 DAV: 3 -0.676593889695E+03 0.39623E-03 -0.12165E-03 5472 0.777E-02 0.136E-01 DAV: 4 -0.676593809622E+03 0.80073E-04 -0.73536E-04 5184 0.561E-02 0.451E-02 DAV: 5 -0.676593816294E+03 -0.66717E-05 -0.11767E-04 5760 0.265E-02 0.175E-02 DAV: 6 -0.676593820557E+03 -0.42631E-05 -0.16235E-05 4256 0.772E-03 135 F= -.68901513E+03 E0= -.68901513E+03 d E =-.848416E-02 curvature: -3.72 expect dE=-0.610E-01 dE for cont linesearch -0.247E-04 trial: gam= 0.85392 g(F)= 0.163E-01 g(S)= 0.102E-03 ort = 0.119E-02 (trialstep = 0.462E+00) search vector abs. value= 0.175E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676586459697E+03 0.73566E-02 -0.39636E+00 4224 0.374E+00 0.606E-01 DAV: 2 -0.676593425545E+03 -0.69658E-02 -0.89707E-02 5056 0.557E-01 0.302E-01 DAV: 3 -0.676592773660E+03 0.65189E-03 -0.18752E-03 5504 0.965E-02 0.179E-01 DAV: 4 -0.676592653152E+03 0.12051E-03 -0.13313E-03 5184 0.789E-02 0.518E-02 DAV: 5 -0.676592657643E+03 -0.44905E-05 -0.21312E-04 5248 0.336E-02 0.251E-02 DAV: 6 -0.676592662674E+03 -0.50316E-05 -0.39926E-05 4928 0.115E-02 136 F= -.68902067E+03 E0= -.68902067E+03 d E =-.553151E-02 trial-energy change: -0.005532 1 .order -0.005483 -0.008047 -0.002919 step: 0.7043(harm= 0.7253) dis= 0.01208 next Energy= -689.021438 (dE=-0.630E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676588329219E+03 0.43284E-02 -0.10889E+00 4224 0.196E+00 0.319E-01 DAV: 2 -0.676590253585E+03 -0.19244E-02 -0.24671E-02 5056 0.292E-01 0.159E-01 DAV: 3 -0.676590078647E+03 0.17494E-03 -0.51663E-04 5504 0.505E-02 0.940E-02 DAV: 4 -0.676590048311E+03 0.30336E-04 -0.36086E-04 5184 0.413E-02 0.271E-02 DAV: 5 -0.676590050643E+03 -0.23322E-05 -0.58455E-05 5152 0.176E-02 137 F= -.68902152E+03 E0= -.68902152E+03 d E =-.638479E-02 curvature: -3.62 expect dE=-0.455E-01 dE for cont linesearch -0.114E-04 trial: gam= 0.79743 g(F)= 0.123E-01 g(S)= 0.278E-03 ort = 0.743E-03 (trialstep = 0.511E+00) search vector abs. value= 0.125E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676584493947E+03 0.55544E-02 -0.33405E+00 4224 0.342E+00 0.509E-01 DAV: 2 -0.676590768747E+03 -0.62748E-02 -0.76471E-02 4992 0.512E-01 0.267E-01 DAV: 3 -0.676590230068E+03 0.53868E-03 -0.15736E-03 5536 0.904E-02 0.157E-01 DAV: 4 -0.676590096480E+03 0.13359E-03 -0.96090E-04 5184 0.650E-02 0.521E-02 DAV: 5 -0.676590098048E+03 -0.15681E-05 -0.15677E-04 5792 0.318E-02 0.198E-02 DAV: 6 -0.676590101878E+03 -0.38305E-05 -0.24471E-05 4704 0.953E-03 138 F= -.68902574E+03 E0= -.68902574E+03 d E =-.422525E-02 trial-energy change: -0.004225 1 .order -0.004213 -0.006714 -0.001712 step: 0.6854(harm= 0.6854) dis= 0.00914 next Energy= -689.026026 (dE=-0.451E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676588347090E+03 0.17510E-02 -0.39280E-01 4224 0.117E+00 0.175E-01 DAV: 2 -0.676589086083E+03 -0.73899E-03 -0.90204E-03 4992 0.176E-01 0.910E-02 DAV: 3 -0.676589023028E+03 0.63056E-04 -0.18825E-04 5536 0.310E-02 0.535E-02 DAV: 4 -0.676589007139E+03 0.15888E-04 -0.11259E-04 5184 0.225E-02 0.178E-02 DAV: 5 -0.676589007329E+03 -0.18931E-06 -0.16333E-05 4032 0.110E-02 139 F= -.68902606E+03 E0= -.68902606E+03 d E =-.454307E-02 curvature: -3.26 expect dE=-0.441E-01 dE for cont linesearch -0.827E-06 trial: gam= 1.08167 g(F)= 0.130E-01 g(S)= 0.548E-03 ort = 0.178E-03 (trialstep = 0.426E+00) search vector abs. value= 0.160E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676587788094E+03 0.12190E-02 -0.30847E+00 4224 0.332E+00 0.517E-01 DAV: 2 -0.676593535791E+03 -0.57477E-02 -0.68955E-02 4992 0.487E-01 0.257E-01 DAV: 3 -0.676593008016E+03 0.52778E-03 -0.13406E-03 5568 0.832E-02 0.156E-01 DAV: 4 -0.676592861618E+03 0.14640E-03 -0.90223E-04 5152 0.658E-02 0.441E-02 DAV: 5 -0.676592864198E+03 -0.25804E-05 -0.15494E-04 5472 0.290E-02 0.202E-02 DAV: 6 -0.676592865029E+03 -0.83131E-06 -0.20724E-05 4704 0.866E-03 140 F= -.68903032E+03 E0= -.68903032E+03 d E =-.425438E-02 trial-energy change: -0.004254 1 .order -0.004210 -0.005836 -0.002584 step: 0.7231(harm= 0.7643) dis= 0.01064 next Energy= -689.031234 (dE=-0.517E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676591213796E+03 0.16504E-02 -0.15051E+00 4224 0.232E+00 0.364E-01 DAV: 2 -0.676594027975E+03 -0.28142E-02 -0.33759E-02 4992 0.341E-01 0.179E-01 DAV: 3 -0.676593772138E+03 0.25584E-03 -0.65479E-04 5568 0.581E-02 0.108E-01 DAV: 4 -0.676593701544E+03 0.70595E-04 -0.44162E-04 5184 0.462E-02 0.307E-02 DAV: 5 -0.676593702492E+03 -0.94780E-06 -0.75870E-05 5216 0.203E-02 141 F= -.68903139E+03 E0= -.68903139E+03 d E =-.532834E-02 curvature: -4.40 expect dE=-0.504E-01 dE for cont linesearch -0.346E-04 trial: gam= 0.75834 g(F)= 0.112E-01 g(S)= 0.278E-03 ort = 0.112E-02 (trialstep = 0.485E+00) search vector abs. value= 0.105E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676595784236E+03 -0.20827E-02 -0.27338E+00 4224 0.312E+00 0.502E-01 DAV: 2 -0.676600514262E+03 -0.47300E-02 -0.61588E-02 4992 0.460E-01 0.250E-01 DAV: 3 -0.676599940108E+03 0.57415E-03 -0.13549E-03 5600 0.838E-02 0.142E-01 DAV: 4 -0.676599760853E+03 0.17926E-03 -0.79883E-04 5216 0.616E-02 0.386E-02 DAV: 5 -0.676599762027E+03 -0.11738E-05 -0.13282E-04 5344 0.264E-02 0.200E-02 DAV: 6 -0.676599760623E+03 0.14036E-05 -0.21311E-05 4544 0.919E-03 142 F= -.68903529E+03 E0= -.68903529E+03 d E =-.390292E-02 trial-energy change: -0.003903 1 .order -0.003890 -0.005965 -0.001814 step: 0.6974(harm= 0.6974) dis= 0.00788 next Energy= -689.035677 (dE=-0.429E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676600371138E+03 -0.60911E-03 -0.52298E-01 4288 0.136E+00 0.221E-01 DAV: 2 -0.676601280740E+03 -0.90960E-03 -0.11835E-02 4992 0.202E-01 0.110E-01 DAV: 3 -0.676601170461E+03 0.11028E-03 -0.25955E-04 5600 0.367E-02 0.628E-02 DAV: 4 -0.676601133969E+03 0.36492E-04 -0.15621E-04 5216 0.276E-02 0.171E-02 DAV: 5 -0.676601133230E+03 0.73970E-06 -0.25628E-05 4320 0.120E-02 143 F= -.68903570E+03 E0= -.68903570E+03 d E =-.431399E-02 curvature: -2.99 expect dE=-0.391E-01 dE for cont linesearch -0.208E-07 trial: gam= 1.24174 g(F)= 0.129E-01 g(S)= 0.151E-03 ort = 0.271E-04 (trialstep = 0.317E+00) search vector abs. value= 0.176E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676605595239E+03 -0.44613E-02 -0.16755E+00 4224 0.244E+00 0.408E-01 DAV: 2 -0.676608359441E+03 -0.27642E-02 -0.38815E-02 4992 0.363E-01 0.212E-01 DAV: 3 -0.676608016361E+03 0.34308E-03 -0.89881E-04 5600 0.674E-02 0.120E-01 DAV: 4 -0.676607911849E+03 0.10451E-03 -0.49940E-04 5184 0.468E-02 0.382E-02 DAV: 5 -0.676607906723E+03 0.51265E-05 -0.79264E-05 5600 0.215E-02 144 F= -.68903896E+03 E0= -.68903896E+03 d E =-.325680E-02 trial-energy change: -0.003257 1 .order -0.003234 -0.004153 -0.002314 step: 0.7149(harm= 0.7149) dis= 0.01024 next Energy= -689.040394 (dE=-0.469E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676610150764E+03 -0.22389E-02 -0.26493E+00 4224 0.307E+00 0.514E-01 DAV: 2 -0.676614526214E+03 -0.43754E-02 -0.61369E-02 4992 0.457E-01 0.266E-01 DAV: 3 -0.676613985186E+03 0.54103E-03 -0.14206E-03 5600 0.846E-02 0.151E-01 DAV: 4 -0.676613819520E+03 0.16567E-03 -0.78671E-04 5184 0.587E-02 0.480E-02 DAV: 5 -0.676613812170E+03 0.73505E-05 -0.12698E-04 5760 0.272E-02 0.234E-02 DAV: 6 -0.676613810781E+03 0.13889E-05 -0.21457E-05 4704 0.915E-03 145 F= -.68904038E+03 E0= -.68904038E+03 d E =-.467954E-02 curvature: -4.78 expect dE=-0.566E-01 dE for cont linesearch -0.483E-05 trial: gam= 0.83826 g(F)= 0.115E-01 g(S)= 0.393E-03 ort =-0.421E-03 (trialstep = 0.396E+00) search vector abs. value= 0.134E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676620339398E+03 -0.65272E-02 -0.20014E+00 4224 0.267E+00 0.530E-01 DAV: 2 -0.676623263745E+03 -0.29243E-02 -0.46268E-02 4992 0.398E-01 0.236E-01 DAV: 3 -0.676622777999E+03 0.48575E-03 -0.13243E-03 5568 0.806E-02 0.129E-01 DAV: 4 -0.676622658339E+03 0.11966E-03 -0.57167E-04 5216 0.532E-02 0.411E-02 DAV: 5 -0.676622656352E+03 0.19863E-05 -0.93000E-05 5536 0.210E-02 146 F= -.68904324E+03 E0= -.68904324E+03 d E =-.285525E-02 trial-energy change: -0.002855 1 .order -0.002793 -0.004553 -0.001032 step: 0.4986(harm= 0.5124) dis= 0.00615 next Energy= -689.043374 (dE=-0.299E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676624200854E+03 -0.15425E-02 -0.13362E-01 4352 0.691E-01 0.141E-01 DAV: 2 -0.676624402886E+03 -0.20203E-03 -0.31345E-03 4992 0.103E-01 0.610E-02 DAV: 3 -0.676624371350E+03 0.31536E-04 -0.84236E-05 5536 0.208E-02 0.331E-02 DAV: 4 -0.676624362732E+03 0.86177E-05 -0.39035E-05 5184 0.142E-02 147 F= -.68904339E+03 E0= -.68904339E+03 d E =-.300765E-02 curvature: -2.96 expect dE=-0.183E-01 dE for cont linesearch -0.985E-07 trial: gam= 0.47475 g(F)= 0.616E-02 g(S)= 0.422E-04 ort =-0.669E-04 (trialstep = 0.417E+00) search vector abs. value= 0.364E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676628404801E+03 -0.40335E-02 -0.64318E-01 4288 0.148E+00 0.308E-01 DAV: 2 -0.676629424954E+03 -0.10202E-02 -0.15149E-02 5056 0.227E-01 0.151E-01 DAV: 3 -0.676629282269E+03 0.14268E-03 -0.43419E-04 5536 0.448E-02 0.832E-02 DAV: 4 -0.676629250016E+03 0.32253E-04 -0.20134E-04 5184 0.304E-02 0.232E-02 DAV: 5 -0.676629248173E+03 0.18434E-05 -0.32137E-05 5184 0.132E-02 148 F= -.68904521E+03 E0= -.68904521E+03 d E =-.182175E-02 trial-energy change: -0.001822 1 .order -0.001781 -0.002572 -0.000989 step: 0.6277(harm= 0.6771) dis= 0.00381 next Energy= -689.045470 (dE=-0.208E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676630865866E+03 -0.16158E-02 -0.16488E-01 4288 0.750E-01 0.157E-01 DAV: 2 -0.676631133837E+03 -0.26797E-03 -0.39193E-03 5056 0.115E-01 0.756E-02 DAV: 3 -0.676631097260E+03 0.36577E-04 -0.10657E-04 5504 0.224E-02 0.418E-02 DAV: 4 -0.676631087859E+03 0.94012E-05 -0.51545E-05 5216 0.156E-02 149 F= -.68904550E+03 E0= -.68904550E+03 d E =-.210623E-02 curvature: -1.93 expect dE=-0.142E-01 dE for cont linesearch -0.845E-06 trial: gam= 1.18542 g(F)= 0.707E-02 g(S)= 0.314E-03 ort = 0.126E-03 (trialstep = 0.284E+00) search vector abs. value= 0.589E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676633622098E+03 -0.25248E-02 -0.39030E-01 4224 0.113E+00 0.214E-01 DAV: 2 -0.676634334913E+03 -0.71281E-03 -0.91394E-03 4992 0.172E-01 0.935E-02 DAV: 3 -0.676634272332E+03 0.62581E-04 -0.21566E-04 5600 0.313E-02 0.541E-02 DAV: 4 -0.676634254148E+03 0.18185E-04 -0.12113E-04 5152 0.231E-02 0.164E-02 DAV: 5 -0.676634253788E+03 0.35951E-06 -0.17327E-05 4512 0.971E-03 150 F= -.68904739E+03 E0= -.68904739E+03 d E =-.188674E-02 trial-energy change: -0.001887 1 .order -0.001846 -0.002140 -0.001552 step: 0.6651(harm= 1.0332) dis= 0.00582 next Energy= -689.048524 (dE=-0.303E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676636342019E+03 -0.20879E-02 -0.70219E-01 4224 0.152E+00 0.288E-01 DAV: 2 -0.676637636290E+03 -0.12943E-02 -0.16476E-02 4992 0.231E-01 0.126E-01 DAV: 3 -0.676637523025E+03 0.11327E-03 -0.38525E-04 5600 0.417E-02 0.725E-02 DAV: 4 -0.676637490468E+03 0.32557E-04 -0.21398E-04 5184 0.307E-02 0.218E-02 DAV: 5 -0.676637490623E+03 -0.15536E-06 -0.31995E-05 5024 0.129E-02 151 F= -.68904890E+03 E0= -.68904890E+03 d E =-.339904E-02 curvature: -3.06 expect dE=-0.155E-01 dE for cont linesearch -0.300E-03 ZBRENT: increasing intervall opt : 1.4273 next Energy= -689.048396 (dE=-0.290E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676635895223E+03 0.15952E-02 -0.28083E+00 4224 0.304E+00 0.574E-01 DAV: 2 -0.676641047415E+03 -0.51522E-02 -0.65704E-02 4992 0.462E-01 0.251E-01 DAV: 3 -0.676640589898E+03 0.45752E-03 -0.15621E-03 5600 0.837E-02 0.145E-01 DAV: 4 -0.676640458331E+03 0.13157E-03 -0.84738E-04 5184 0.612E-02 0.439E-02 DAV: 5 -0.676640461552E+03 -0.32211E-05 -0.12843E-04 5312 0.259E-02 0.232E-02 DAV: 6 -0.676640461410E+03 0.14231E-06 -0.31060E-05 4608 0.109E-02 152 F= -.68904839E+03 E0= -.68904839E+03 d E =-.289362E-02 curvature: 5.11 expect dE= 0.128E+00 dE for cont linesearch 0.127E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9590 next Energy= -689.049251 (dE=-0.375E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676637521003E+03 0.29405E-02 -0.10590E+00 4224 0.187E+00 0.347E-01 DAV: 2 -0.676639418448E+03 -0.18974E-02 -0.24670E-02 4992 0.283E-01 0.155E-01 DAV: 3 -0.676639235683E+03 0.18276E-03 -0.58618E-04 5600 0.514E-02 0.907E-02 DAV: 4 -0.676639181255E+03 0.54429E-04 -0.33657E-04 5184 0.386E-02 0.272E-02 DAV: 5 -0.676639184323E+03 -0.30679E-05 -0.50707E-05 5184 0.161E-02 153 F= -.68904925E+03 E0= -.68904925E+03 d E =-.375652E-02 curvature: -1.42 expect dE=-0.143E-01 dE for cont linesearch -0.400E-11 trial: gam= 1.47791 g(F)= 0.962E-02 g(S)= 0.442E-03 ort = 0.407E-06 (trialstep = 0.178E+00) search vector abs. value= 0.139E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676640775467E+03 -0.15942E-02 -0.34407E-01 4224 0.105E+00 0.155E-01 DAV: 2 -0.676641449860E+03 -0.67439E-03 -0.76653E-03 4992 0.155E-01 0.919E-02 DAV: 3 -0.676641404608E+03 0.45252E-04 -0.13852E-04 5568 0.248E-02 0.582E-02 DAV: 4 -0.676641388123E+03 0.16485E-04 -0.12395E-04 5184 0.232E-02 0.138E-02 DAV: 5 -0.676641389281E+03 -0.11580E-05 -0.22262E-05 4448 0.939E-03 154 F= -.68905082E+03 E0= -.68905082E+03 d E =-.156059E-02 trial-energy change: -0.001561 1 .order -0.001550 -0.001791 -0.001309 step: 0.6607(harm= 0.6607) dis= 0.00944 next Energy= -689.052581 (dE=-0.333E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676640374715E+03 0.10134E-02 -0.25354E+00 4224 0.284E+00 0.431E-01 DAV: 2 -0.676645441776E+03 -0.50671E-02 -0.57291E-02 4992 0.423E-01 0.247E-01 DAV: 3 -0.676645132949E+03 0.30883E-03 -0.10075E-03 5568 0.672E-02 0.156E-01 DAV: 4 -0.676645037306E+03 0.95643E-04 -0.89479E-04 5184 0.624E-02 0.360E-02 DAV: 5 -0.676645047823E+03 -0.10517E-04 -0.16022E-04 5248 0.251E-02 0.222E-02 DAV: 6 -0.676645046594E+03 0.12289E-05 -0.18500E-05 3872 0.864E-03 155 F= -.68905270E+03 E0= -.68905270E+03 d E =-.344486E-02 curvature: -4.55 expect dE=-0.285E-01 dE for cont linesearch -0.135E-05 trial: gam= 0.52526 g(F)= 0.594E-02 g(S)= 0.319E-03 ort = 0.203E-03 (trialstep = 0.274E+00) search vector abs. value= 0.447E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676646814283E+03 -0.17665E-02 -0.27069E-01 4224 0.946E-01 0.179E-01 DAV: 2 -0.676647375591E+03 -0.56131E-03 -0.63500E-03 4992 0.142E-01 0.807E-02 DAV: 3 -0.676647342087E+03 0.33504E-04 -0.12881E-04 5568 0.235E-02 0.494E-02 DAV: 4 -0.676647335182E+03 0.69054E-05 -0.93232E-05 5184 0.198E-02 156 F= -.68905419E+03 E0= -.68905419E+03 d E =-.148716E-02 trial-energy change: -0.001487 1 .order -0.001427 -0.001746 -0.001107 step: 0.5065(harm= 0.7498) dis= 0.00402 next Energy= -689.054692 (dE=-0.199E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676648470881E+03 -0.11288E-02 -0.19356E-01 4288 0.799E-01 0.155E-01 DAV: 2 -0.676648866227E+03 -0.39535E-03 -0.45253E-03 4992 0.121E-01 0.694E-02 DAV: 3 -0.676648843203E+03 0.23024E-04 -0.95745E-05 5568 0.204E-02 0.417E-02 DAV: 4 -0.676648839323E+03 0.38796E-05 -0.68398E-05 5184 0.171E-02 157 F= -.68905501E+03 E0= -.68905501E+03 d E =-.230971E-02 curvature: -1.95 expect dE=-0.795E-02 dE for cont linesearch -0.240E-03 ZBRENT: increasing intervall opt : 0.9706 next Energy= -689.055317 (dE=-0.262E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676649191525E+03 -0.34832E-03 -0.77285E-01 4224 0.160E+00 0.305E-01 DAV: 2 -0.676650767975E+03 -0.15764E-02 -0.17959E-02 4992 0.240E-01 0.138E-01 DAV: 3 -0.676650670943E+03 0.97032E-04 -0.37303E-04 5568 0.400E-02 0.834E-02 DAV: 4 -0.676650651417E+03 0.19526E-04 -0.27027E-04 5184 0.339E-02 0.220E-02 DAV: 5 -0.676650651914E+03 -0.49654E-06 -0.43031E-05 5088 0.149E-02 158 F= -.68905545E+03 E0= -.68905545E+03 d E =-.274823E-02 curvature: -2.50 expect dE=-0.299E-01 dE for cont linesearch -0.384E-04 trial: gam= 2.09621 g(F)= 0.119E-01 g(S)= 0.115E-03 ort =-0.829E-03 (trialstep = 0.902E-01) search vector abs. value= 0.205E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676651439812E+03 -0.78839E-03 -0.13467E-01 4288 0.656E-01 0.119E-01 DAV: 2 -0.676651727806E+03 -0.28799E-03 -0.32028E-03 4992 0.100E-01 0.505E-02 DAV: 3 -0.676651714609E+03 0.13196E-04 -0.58058E-05 5568 0.157E-02 0.307E-02 DAV: 4 -0.676651712465E+03 0.21444E-05 -0.45792E-05 5216 0.136E-02 159 F= -.68905628E+03 E0= -.68905628E+03 d E =-.834204E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000834 1 .order -0.000811 -0.000924 -0.000698 step: 0.3610(harm= 0.3688) dis= 0.00607 next Energy= -689.057337 (dE=-0.189E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676651486679E+03 0.22793E-03 -0.12126E+00 4224 0.197E+00 0.352E-01 DAV: 2 -0.676654001300E+03 -0.25146E-02 -0.28291E-02 4992 0.299E-01 0.155E-01 DAV: 3 -0.676653875197E+03 0.12610E-03 -0.54959E-04 5568 0.479E-02 0.942E-02 DAV: 4 -0.676653849137E+03 0.26060E-04 -0.40966E-04 5216 0.411E-02 0.273E-02 DAV: 5 -0.676653850890E+03 -0.17532E-05 -0.61651E-05 5216 0.180E-02 160 F= -.68905773E+03 E0= -.68905773E+03 d E =-.227999E-02 curvature: -3.69 expect dE=-0.207E-01 dE for cont linesearch -0.102E-03 ZBRENT: extrapolating opt : 0.4813 next Energy= -689.057871 (dE=-0.242E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676653811766E+03 0.37370E-04 -0.23951E-01 4288 0.875E-01 0.160E-01 DAV: 2 -0.676654323268E+03 -0.51150E-03 -0.56951E-03 4992 0.133E-01 0.681E-02 DAV: 3 -0.676654300218E+03 0.23050E-04 -0.10472E-04 5568 0.212E-02 0.412E-02 DAV: 4 -0.676654296708E+03 0.35096E-05 -0.80572E-05 5216 0.181E-02 161 F= -.68905786E+03 E0= -.68905786E+03 d E =-.241125E-02 curvature: -5.18 expect dE=-0.325E-01 dE for cont linesearch -0.222E-04 trial: gam= 0.21813 g(F)= 0.617E-02 g(S)= 0.965E-04 ort =-0.937E-03 (trialstep = 0.168E+00) search vector abs. value= 0.156E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676654815200E+03 -0.51498E-03 -0.43725E-02 4416 0.387E-01 0.992E-02 DAV: 2 -0.676654901329E+03 -0.86129E-04 -0.10897E-03 5344 0.594E-02 0.524E-02 DAV: 3 -0.676654892210E+03 0.91189E-05 -0.42675E-05 5152 0.140E-02 162 F= -.68905875E+03 E0= -.68905875E+03 d E =-.886499E-03 trial-energy change: -0.000886 1 .order -0.000874 -0.001021 -0.000727 step: 0.5858(harm= 0.5858) dis= 0.00236 next Energy= -689.059634 (dE=-0.177E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676654629837E+03 0.27149E-03 -0.26601E-01 4288 0.954E-01 0.251E-01 DAV: 2 -0.676655137088E+03 -0.50725E-03 -0.64649E-03 5344 0.146E-01 0.135E-01 DAV: 3 -0.676655077654E+03 0.59434E-04 -0.27351E-04 5536 0.354E-02 0.692E-02 DAV: 4 -0.676655070788E+03 0.68658E-05 -0.76393E-05 5376 0.189E-02 163 F= -.68905964E+03 E0= -.68905964E+03 d E =-.178421E-02 curvature: -0.75 expect dE=-0.361E-02 dE for cont linesearch -0.286E-05 trial: gam= 0.79667 g(F)= 0.460E-02 g(S)= 0.183E-03 ort =-0.243E-03 (trialstep = 0.252E+00) search vector abs. value= 0.143E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676655928601E+03 -0.85095E-03 -0.90853E-02 4288 0.572E-01 0.115E-01 DAV: 2 -0.676656076622E+03 -0.14802E-03 -0.19826E-03 5280 0.832E-02 0.458E-02 DAV: 3 -0.676656059866E+03 0.16756E-04 -0.56589E-05 5376 0.156E-02 0.273E-02 DAV: 4 -0.676656055902E+03 0.39642E-05 -0.32900E-05 5088 0.121E-02 164 F= -.68906068E+03 E0= -.68906068E+03 d E =-.103297E-02 trial-energy change: -0.001033 1 .order -0.001002 -0.001157 -0.000847 step: 0.9405(harm= 0.9405) dis= 0.00401 next Energy= -689.061803 (dE=-0.216E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676656220915E+03 -0.16105E-03 -0.67811E-01 4224 0.156E+00 0.310E-01 DAV: 2 -0.676657314374E+03 -0.10935E-02 -0.14730E-02 5280 0.227E-01 0.127E-01 DAV: 3 -0.676657178390E+03 0.13598E-03 -0.42407E-04 5568 0.430E-02 0.761E-02 DAV: 4 -0.676657137724E+03 0.40666E-04 -0.24549E-04 5280 0.334E-02 0.233E-02 DAV: 5 -0.676657135894E+03 0.18305E-05 -0.41309E-05 5248 0.164E-02 165 F= -.68906188E+03 E0= -.68906188E+03 d E =-.223765E-02 curvature: -1.47 expect dE=-0.861E-02 dE for cont linesearch -0.352E-06 trial: gam= 1.21205 g(F)= 0.585E-02 g(S)= 0.274E-04 ort = 0.587E-04 (trialstep = 0.206E+00) search vector abs. value= 0.270E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676657599723E+03 -0.46200E-03 -0.11565E-01 4288 0.638E-01 0.146E-01 DAV: 2 -0.676657828945E+03 -0.22922E-03 -0.28397E-03 5120 0.985E-02 0.694E-02 DAV: 3 -0.676657804768E+03 0.24177E-04 -0.70198E-05 5536 0.188E-02 0.373E-02 DAV: 4 -0.676657800416E+03 0.43527E-05 -0.35636E-05 5184 0.126E-02 166 F= -.68906288E+03 E0= -.68906288E+03 d E =-.996562E-03 trial-energy change: -0.000997 1 .order -0.000980 -0.001227 -0.000734 step: 0.5132(harm= 0.5132) dis= 0.00335 next Energy= -689.063408 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676657506587E+03 0.29818E-03 -0.25671E-01 4224 0.951E-01 0.215E-01 DAV: 2 -0.676658006560E+03 -0.49997E-03 -0.62473E-03 5152 0.146E-01 0.103E-01 DAV: 3 -0.676657950136E+03 0.56424E-04 -0.15480E-04 5536 0.279E-02 0.557E-02 DAV: 4 -0.676657937683E+03 0.12453E-04 -0.79382E-05 5216 0.195E-02 0.165E-02 DAV: 5 -0.676657937977E+03 -0.29400E-06 -0.14039E-05 3840 0.987E-03 167 F= -.68906351E+03 E0= -.68906351E+03 d E =-.162503E-02 curvature: -1.17 expect dE=-0.439E-02 dE for cont linesearch -0.596E-05 trial: gam= 0.60216 g(F)= 0.342E-02 g(S)= 0.341E-03 ort = 0.372E-03 (trialstep = 0.268E+00) search vector abs. value= 0.140E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676658095429E+03 -0.15775E-03 -0.87103E-02 4288 0.562E-01 0.135E-01 DAV: 2 -0.676658225130E+03 -0.12970E-03 -0.20901E-03 5184 0.860E-02 0.637E-02 DAV: 3 -0.676658199967E+03 0.25163E-04 -0.72938E-05 5568 0.183E-02 0.368E-02 DAV: 4 -0.676658192547E+03 0.74197E-05 -0.35814E-05 5088 0.134E-02 168 F= -.68906444E+03 E0= -.68906444E+03 d E =-.931561E-03 trial-energy change: -0.000932 1 .order -0.000927 -0.001067 -0.000787 step: 1.0197(harm= 1.0197) dis= 0.00547 next Energy= -689.065540 (dE=-0.203E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676656753713E+03 0.14463E-02 -0.68791E-01 4224 0.158E+00 0.384E-01 DAV: 2 -0.676657766504E+03 -0.10128E-02 -0.16448E-02 5216 0.242E-01 0.182E-01 DAV: 3 -0.676657568219E+03 0.19828E-03 -0.59121E-04 5568 0.522E-02 0.104E-01 DAV: 4 -0.676657510056E+03 0.58163E-04 -0.28806E-04 5184 0.380E-02 0.302E-02 DAV: 5 -0.676657509474E+03 0.58262E-06 -0.47981E-05 5344 0.168E-02 169 F= -.68906564E+03 E0= -.68906564E+03 d E =-.213626E-02 curvature: -1.79 expect dE=-0.126E-01 dE for cont linesearch -0.925E-05 trial: gam= 1.90184 g(F)= 0.693E-02 g(S)= 0.946E-04 ort = 0.269E-03 (trialstep = 0.997E-01) search vector abs. value= 0.587E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676657532746E+03 -0.22690E-04 -0.50721E-02 4352 0.422E-01 0.809E-02 DAV: 2 -0.676657608642E+03 -0.75896E-04 -0.11849E-03 5248 0.640E-02 0.356E-02 DAV: 3 -0.676657597392E+03 0.11249E-04 -0.34830E-05 5248 0.121E-02 0.214E-02 DAV: 4 -0.676657594842E+03 0.25503E-05 -0.15677E-05 3648 0.865E-03 170 F= -.68906633E+03 E0= -.68906633E+03 d E =-.687883E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000688 1 .order -0.000690 -0.000752 -0.000629 step: 0.3990(harm= 0.6098) dis= 0.00461 next Energy= -689.067940 (dE=-0.230E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676656685913E+03 0.91148E-03 -0.45623E-01 4224 0.126E+00 0.241E-01 DAV: 2 -0.676657311823E+03 -0.62591E-03 -0.10381E-02 5280 0.191E-01 0.112E-01 DAV: 3 -0.676657203029E+03 0.10879E-03 -0.34783E-04 5472 0.377E-02 0.658E-02 DAV: 4 -0.676657174564E+03 0.28465E-04 -0.15443E-04 5184 0.261E-02 0.214E-02 DAV: 5 -0.676657175442E+03 -0.87783E-06 -0.23124E-05 4800 0.122E-02 171 F= -.68906771E+03 E0= -.68906771E+03 d E =-.206498E-02 curvature: -1.97 expect dE=-0.472E-02 dE for cont linesearch -0.272E-03 ZBRENT: increasing intervall opt : 0.9974 next Energy= -689.067341 (dE=-0.170E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676651218828E+03 0.59557E-02 -0.18250E+00 4224 0.253E+00 0.482E-01 DAV: 2 -0.676653750733E+03 -0.25319E-02 -0.41604E-02 5280 0.382E-01 0.224E-01 DAV: 3 -0.676653318070E+03 0.43266E-03 -0.13672E-03 5472 0.750E-02 0.131E-01 DAV: 4 -0.676653201209E+03 0.11686E-03 -0.61742E-04 5184 0.522E-02 0.421E-02 DAV: 5 -0.676653202321E+03 -0.11118E-05 -0.96717E-05 5792 0.242E-02 172 F= -.68906728E+03 E0= -.68906728E+03 d E =-.163427E-02 curvature: 2.66 expect dE= 0.357E-01 dE for cont linesearch 0.786E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6418 next Energy= -689.068053 (dE=-0.241E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676655408906E+03 -0.22077E-02 -0.64418E-01 4224 0.150E+00 0.279E-01 DAV: 2 -0.676656278823E+03 -0.86992E-03 -0.14504E-02 5216 0.227E-01 0.135E-01 DAV: 3 -0.676656125151E+03 0.15367E-03 -0.51695E-04 5472 0.458E-02 0.796E-02 DAV: 4 -0.676656078388E+03 0.46762E-04 -0.21498E-04 5184 0.312E-02 0.262E-02 DAV: 5 -0.676656075426E+03 0.29618E-05 -0.34496E-05 5216 0.146E-02 173 F= -.68906805E+03 E0= -.68906805E+03 d E =-.241090E-02 curvature: -1.17 expect dE=-0.518E-02 dE for cont linesearch -0.352E-07 trial: gam= 0.70670 g(F)= 0.430E-02 g(S)= 0.126E-03 ort =-0.420E-04 (trialstep = 0.208E+00) search vector abs. value= 0.337E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676655413263E+03 0.66513E-03 -0.12102E-01 4288 0.652E-01 0.143E-01 DAV: 2 -0.676655588603E+03 -0.17534E-03 -0.27200E-03 5216 0.973E-02 0.747E-02 DAV: 3 -0.676655554938E+03 0.33666E-04 -0.96368E-05 5504 0.215E-02 0.417E-02 DAV: 4 -0.676655549262E+03 0.56760E-05 -0.36181E-05 5088 0.127E-02 174 F= -.68906878E+03 E0= -.68906878E+03 d E =-.725249E-03 trial-energy change: -0.000725 1 .order -0.000726 -0.000915 -0.000536 step: 0.5023(harm= 0.5023) dis= 0.00451 next Energy= -689.069158 (dE=-0.110E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676653940228E+03 0.16147E-02 -0.24203E-01 4224 0.921E-01 0.204E-01 DAV: 2 -0.676654305261E+03 -0.36503E-03 -0.55031E-03 5184 0.138E-01 0.105E-01 DAV: 3 -0.676654243568E+03 0.61693E-04 -0.18762E-04 5504 0.301E-02 0.584E-02 DAV: 4 -0.676654235107E+03 0.84613E-05 -0.71967E-05 5216 0.179E-02 175 F= -.68906923E+03 E0= -.68906923E+03 d E =-.117451E-02 curvature: -1.93 expect dE=-0.602E-02 dE for cont linesearch -0.228E-05 trial: gam= 0.56074 g(F)= 0.299E-02 g(S)= 0.139E-03 ort = 0.200E-03 (trialstep = 0.267E+00) search vector abs. value= 0.139E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676654358628E+03 -0.11506E-03 -0.81325E-02 4320 0.543E-01 0.107E-01 DAV: 2 -0.676654488605E+03 -0.12998E-03 -0.17431E-03 5312 0.774E-02 0.444E-02 DAV: 3 -0.676654474098E+03 0.14506E-04 -0.48340E-05 5504 0.148E-02 0.263E-02 DAV: 4 -0.676654471144E+03 0.29542E-05 -0.22859E-05 4064 0.101E-02 176 F= -.68906997E+03 E0= -.68906997E+03 d E =-.745717E-03 trial-energy change: -0.000746 1 .order -0.000727 -0.000864 -0.000590 step: 0.8415(harm= 0.8415) dis= 0.00513 next Energy= -689.070590 (dE=-0.136E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676653527965E+03 0.94613E-03 -0.37604E-01 4224 0.117E+00 0.231E-01 DAV: 2 -0.676654122387E+03 -0.59442E-03 -0.80633E-03 5312 0.167E-01 0.962E-02 DAV: 3 -0.676654052868E+03 0.69519E-04 -0.22455E-04 5472 0.316E-02 0.563E-02 DAV: 4 -0.676654036605E+03 0.16263E-04 -0.11563E-04 5312 0.221E-02 0.170E-02 DAV: 5 -0.676654037189E+03 -0.58344E-06 -0.16334E-05 4128 0.105E-02 177 F= -.68907063E+03 E0= -.68907063E+03 d E =-.140332E-02 curvature: -1.81 expect dE=-0.591E-02 dE for cont linesearch -0.700E-09 trial: gam= 1.18339 g(F)= 0.313E-02 g(S)= 0.128E-03 ort = 0.232E-05 (trialstep = 0.234E+00) search vector abs. value= 0.228E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676654922420E+03 -0.88581E-03 -0.12252E-01 4224 0.658E-01 0.143E-01 DAV: 2 -0.676655139610E+03 -0.21719E-03 -0.26719E-03 5248 0.954E-02 0.625E-02 DAV: 3 -0.676655116817E+03 0.22793E-04 -0.60393E-05 5504 0.166E-02 0.359E-02 DAV: 4 -0.676655112280E+03 0.45370E-05 -0.42450E-05 5056 0.136E-02 178 F= -.68907120E+03 E0= -.68907120E+03 d E =-.573479E-03 trial-energy change: -0.000573 1 .order -0.000547 -0.000762 -0.000332 step: 0.4135(harm= 0.4135) dis= 0.00311 next Energy= -689.071306 (dE=-0.675E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676655552122E+03 -0.43531E-03 -0.72859E-02 4288 0.507E-01 0.111E-01 DAV: 2 -0.676655679637E+03 -0.12752E-03 -0.15944E-03 5312 0.738E-02 0.489E-02 DAV: 3 -0.676655666175E+03 0.13462E-04 -0.38089E-05 5312 0.131E-02 0.279E-02 DAV: 4 -0.676655663349E+03 0.28264E-05 -0.25124E-05 4768 0.107E-02 179 F= -.68907137E+03 E0= -.68907137E+03 d E =-.737045E-03 curvature: -1.44 expect dE=-0.169E-02 dE for cont linesearch -0.196E-05 trial: gam= 0.24374 g(F)= 0.113E-02 g(S)= 0.420E-04 ort = 0.176E-03 (trialstep = 0.270E+00) search vector abs. value= 0.261E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676656206003E+03 -0.53983E-03 -0.15790E-02 4480 0.240E-01 0.645E-02 DAV: 2 -0.676656230410E+03 -0.24406E-04 -0.41236E-04 5344 0.389E-02 0.314E-02 DAV: 3 -0.676656224999E+03 0.54106E-05 -0.17209E-05 3808 0.929E-03 180 F= -.68907164E+03 E0= -.68907164E+03 d E =-.270849E-03 trial-energy change: -0.000271 1 .order -0.000268 -0.000327 -0.000209 step: 0.7490(harm= 0.7490) dis= 0.00148 next Energy= -689.071822 (dE=-0.454E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676656847649E+03 -0.61724E-03 -0.49436E-02 4288 0.424E-01 0.118E-01 DAV: 2 -0.676656917387E+03 -0.69738E-04 -0.12572E-03 5344 0.683E-02 0.585E-02 DAV: 3 -0.676656899910E+03 0.17477E-04 -0.62846E-05 5376 0.170E-02 0.293E-02 DAV: 4 -0.676656895188E+03 0.47213E-05 -0.18646E-05 4096 0.964E-03 181 F= -.68907179E+03 E0= -.68907179E+03 d E =-.423203E-03 curvature: -0.81 expect dE=-0.157E-02 dE for cont linesearch -0.391E-05 trial: gam= 1.83549 g(F)= 0.193E-02 g(S)= 0.131E-04 ort =-0.113E-03 (trialstep = 0.924E-01) search vector abs. value= 0.103E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676657144474E+03 -0.24456E-03 -0.70076E-03 4608 0.160E-01 0.367E-02 DAV: 2 -0.676657153710E+03 -0.92358E-05 -0.16306E-04 5440 0.245E-02 0.163E-02 DAV: 3 -0.676657152034E+03 0.16761E-05 -0.54680E-06 3264 0.500E-03 182 F= -.68907194E+03 E0= -.68907194E+03 d E =-.152376E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000152 1 .order -0.000154 -0.000161 -0.000147 step: 0.3696(harm= 1.1029) dis= 0.00159 next Energy= -689.072750 (dE=-0.958E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676657758881E+03 -0.60517E-03 -0.62706E-02 4224 0.479E-01 0.105E-01 DAV: 2 -0.676657836038E+03 -0.77157E-04 -0.14132E-03 5408 0.720E-02 0.484E-02 DAV: 3 -0.676657821181E+03 0.14857E-04 -0.56059E-05 5344 0.149E-02 0.280E-02 DAV: 4 -0.676657815756E+03 0.54249E-05 -0.25308E-05 4320 0.111E-02 183 F= -.68907229E+03 E0= -.68907229E+03 d E =-.501318E-03 curvature: -1.55 expect dE=-0.222E-02 dE for cont linesearch -0.116E-03 ZBRENT: increasing intervall opt : 0.9240 next Energy= -689.072386 (dE=-0.594E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676658406754E+03 -0.58557E-03 -0.25273E-01 4224 0.962E-01 0.211E-01 DAV: 2 -0.676658729578E+03 -0.32282E-03 -0.58012E-03 5408 0.146E-01 0.965E-02 DAV: 3 -0.676658669663E+03 0.59915E-04 -0.21699E-04 5536 0.294E-02 0.560E-02 DAV: 4 -0.676658649655E+03 0.20008E-04 -0.10937E-04 5152 0.225E-02 0.165E-02 DAV: 5 -0.676658647200E+03 0.24554E-05 -0.14267E-05 3904 0.988E-03 184 F= -.68907249E+03 E0= -.68907249E+03 d E =-.697359E-03 curvature: -1.24 expect dE=-0.367E-02 dE for cont linesearch -0.925E-05 trial: gam= 1.22976 g(F)= 0.286E-02 g(S)= 0.101E-03 ort =-0.277E-03 (trialstep = 0.149E+00) search vector abs. value= 0.179E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676659468789E+03 -0.81913E-03 -0.34987E-02 4416 0.350E-01 0.736E-02 DAV: 2 -0.676659527545E+03 -0.58756E-04 -0.84964E-04 5184 0.538E-02 0.378E-02 DAV: 3 -0.676659520528E+03 0.70177E-05 -0.22099E-05 4512 0.101E-02 185 F= -.68907283E+03 E0= -.68907283E+03 d E =-.343750E-03 trial-energy change: -0.000344 1 .order -0.000340 -0.000391 -0.000289 step: 0.5764(harm= 0.5764) dis= 0.00324 next Energy= -689.073243 (dE=-0.754E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676661055833E+03 -0.15283E-02 -0.28430E-01 4224 0.997E-01 0.206E-01 DAV: 2 -0.676661495942E+03 -0.44011E-03 -0.67037E-03 5216 0.152E-01 0.110E-01 DAV: 3 -0.676661437195E+03 0.58747E-04 -0.21421E-04 5504 0.304E-02 0.640E-02 DAV: 4 -0.676661421419E+03 0.15776E-04 -0.96137E-05 5280 0.223E-02 0.179E-02 DAV: 5 -0.676661419775E+03 0.16447E-05 -0.14391E-05 4000 0.985E-03 186 F= -.68907321E+03 E0= -.68907321E+03 d E =-.722303E-03 curvature: -1.97 expect dE=-0.506E-02 dE for cont linesearch -0.335E-05 trial: gam= 0.78762 g(F)= 0.236E-02 g(S)= 0.207E-03 ort =-0.174E-03 (trialstep = 0.235E+00) search vector abs. value= 0.134E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676662545647E+03 -0.11242E-02 -0.62393E-02 4224 0.478E-01 0.116E-01 DAV: 2 -0.676662657865E+03 -0.11222E-03 -0.15083E-03 5280 0.733E-02 0.484E-02 DAV: 3 -0.676662646295E+03 0.11570E-04 -0.45713E-05 5344 0.140E-02 0.280E-02 DAV: 4 -0.676662643507E+03 0.27874E-05 -0.20372E-05 4160 0.103E-02 187 F= -.68907370E+03 E0= -.68907370E+03 d E =-.486350E-03 trial-energy change: -0.000486 1 .order -0.000480 -0.000571 -0.000389 step: 0.7358(harm= 0.7358) dis= 0.00314 next Energy= -689.074105 (dE=-0.894E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676664275408E+03 -0.16291E-02 -0.28394E-01 4224 0.102E+00 0.251E-01 DAV: 2 -0.676664773987E+03 -0.49858E-03 -0.68104E-03 5280 0.156E-01 0.105E-01 DAV: 3 -0.676664721309E+03 0.52678E-04 -0.21744E-04 5568 0.302E-02 0.599E-02 DAV: 4 -0.676664710035E+03 0.11274E-04 -0.98906E-05 5184 0.220E-02 0.196E-02 DAV: 5 -0.676664708492E+03 0.15423E-05 -0.13160E-05 3456 0.103E-02 188 F= -.68907418E+03 E0= -.68907418E+03 d E =-.972967E-03 curvature: -2.03 expect dE=-0.497E-02 dE for cont linesearch -0.444E-05 trial: gam= 0.88784 g(F)= 0.230E-02 g(S)= 0.155E-03 ort = 0.171E-03 (trialstep = 0.335E+00) search vector abs. value= 0.133E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676664462148E+03 0.24789E-03 -0.11939E-01 4224 0.665E-01 0.156E-01 DAV: 2 -0.676664665298E+03 -0.20315E-03 -0.28518E-03 5312 0.102E-01 0.740E-02 DAV: 3 -0.676664644643E+03 0.20655E-04 -0.10756E-04 5408 0.206E-02 0.404E-02 DAV: 4 -0.676664640177E+03 0.44657E-05 -0.39338E-05 5216 0.133E-02 189 F= -.68907476E+03 E0= -.68907476E+03 d E =-.576560E-03 trial-energy change: -0.000577 1 .order -0.000565 -0.000873 -0.000258 step: 0.4755(harm= 0.4755) dis= 0.00189 next Energy= -689.074803 (dE=-0.619E-03) reached required accuracy - stopping structural energy minimisation