Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-12GB running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on 1 cores, 1 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR C N O H POSCAR found : 4 types and 197 ions NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUFFT plans with grid size 70 x 70 x 70... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.396386449963E+04 0.39639E+04 -0.29045E+05 890 0.112E+03 DAV: 2 -0.106332546068E+04 -0.50272E+04 -0.48593E+04 1164 0.299E+02 DAV: 3 -0.152823538274E+04 -0.46491E+03 -0.46021E+03 1028 0.968E+01 DAV: 4 -0.153981351646E+04 -0.11578E+02 -0.11531E+02 1084 0.165E+01 DAV: 5 -0.154019551443E+04 -0.38200E+00 -0.38143E+00 1084 0.276E+00 0.630E+01 DAV: 6 -0.144846787849E+04 0.91728E+02 -0.17563E+02 988 0.198E+01 0.343E+01 DAV: 7 -0.143020323407E+04 0.18265E+02 -0.49531E+01 1052 0.115E+01 0.160E+01 DAV: 8 -0.142843037358E+04 0.17729E+01 -0.10543E+01 1028 0.498E+00 0.585E+00 DAV: 9 -0.142837927577E+04 0.51098E-01 -0.12761E+00 1036 0.237E+00 0.194E+00 DAV: 10 -0.142837800612E+04 0.12696E-02 -0.33820E-01 980 0.114E+00 0.628E-01 DAV: 11 -0.142838490422E+04 -0.68981E-02 -0.62040E-02 1020 0.463E-01 0.349E-01 DAV: 12 -0.142838636525E+04 -0.14610E-02 -0.94386E-03 988 0.232E-01 0.207E-01 DAV: 13 -0.142838519959E+04 0.11657E-02 -0.41808E-03 1020 0.186E-01 0.115E-01 DAV: 14 -0.142838357296E+04 0.16266E-02 -0.25052E-03 1020 0.138E-01 0.635E-02 DAV: 15 -0.142838302437E+04 0.54858E-03 -0.12269E-03 1044 0.837E-02 0.391E-02 DAV: 16 -0.142838285383E+04 0.17054E-03 -0.23333E-04 1084 0.415E-02 0.241E-02 DAV: 17 -0.142838278641E+04 0.67419E-04 -0.38988E-05 1012 0.266E-02 0.125E-02 DAV: 18 -0.142838274736E+04 0.39050E-04 -0.14138E-05 876 0.263E-02 0.752E-03 DAV: 19 -0.142838273153E+04 0.15827E-04 -0.47902E-05 1036 0.221E-02 0.628E-03 DAV: 20 -0.142838272518E+04 0.63524E-05 -0.22907E-05 828 0.130E-02 1 F= -.14283827E+04 E0= -.14283991E+04 d E =-.142838E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.123E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142819727857E+04 0.18545E+00 -0.22054E+01 908 0.787E+00 0.134E+00 DAV: 2 -0.142825512932E+04 -0.57851E-01 -0.82414E-01 1076 0.131E+00 0.830E-01 DAV: 3 -0.142824508332E+04 0.10046E-01 -0.24691E-02 1036 0.308E-01 0.515E-01 DAV: 4 -0.142824235280E+04 0.27305E-02 -0.14971E-02 1020 0.235E-01 0.190E-01 DAV: 5 -0.142824236400E+04 -0.11197E-04 -0.32786E-03 1036 0.111E-01 0.942E-02 DAV: 6 -0.142824233619E+04 0.27809E-04 -0.59609E-04 1036 0.454E-02 0.422E-02 DAV: 7 -0.142824230551E+04 0.30676E-04 -0.11800E-04 996 0.216E-02 0.222E-02 DAV: 8 -0.142824229500E+04 0.10517E-04 -0.25663E-05 796 0.118E-02 0.775E-03 DAV: 9 -0.142824229058E+04 0.44152E-05 -0.63607E-06 612 0.690E-03 2 F= -.14282423E+04 E0= -.14282585E+04 d E =0.140435E+00 trial-energy change: 0.140435 1 .order 0.135964 -0.122743 0.394672 step: 0.2281(harm= 0.2372) dis= 0.00355 next Energy= -1428.396671 (dE=-0.139E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142837113536E+04 -0.12884E+00 -0.13161E+01 898 0.608E+00 0.104E+00 DAV: 2 -0.142840393611E+04 -0.32801E-01 -0.46661E-01 1084 0.989E-01 0.627E-01 DAV: 3 -0.142839802158E+04 0.59145E-02 -0.14692E-02 1020 0.237E-01 0.370E-01 DAV: 4 -0.142839662682E+04 0.13948E-02 -0.83455E-03 1028 0.175E-01 0.130E-01 DAV: 5 -0.142839666122E+04 -0.34401E-04 -0.17191E-03 1036 0.789E-02 0.666E-02 DAV: 6 -0.142839665160E+04 0.96163E-05 -0.28604E-04 1028 0.315E-02 0.308E-02 DAV: 7 -0.142839663696E+04 0.14636E-04 -0.59353E-05 988 0.151E-02 0.156E-02 DAV: 8 -0.142839663391E+04 0.30587E-05 -0.13159E-05 644 0.815E-03 3 F= -.14283966E+04 E0= -.14284127E+04 d E =-.139087E-01 curvature: -0.12 expect dE=-0.589E-02 dE for cont linesearch -0.207E-07 trial: gam= 0.40365 g(F)= 0.497E-01 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.846E+00) search vector abs. value= 0.698E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840176516E+04 -0.51282E-02 -0.47437E+00 890 0.375E+00 0.604E-01 DAV: 2 -0.142841161506E+04 -0.98499E-02 -0.13767E-01 1012 0.566E-01 0.409E-01 DAV: 3 -0.142840988033E+04 0.17347E-02 -0.51277E-03 1028 0.154E-01 0.258E-01 DAV: 4 -0.142840960168E+04 0.27865E-03 -0.41205E-03 1012 0.116E-01 0.958E-02 DAV: 5 -0.142840960877E+04 -0.70924E-05 -0.56260E-04 1036 0.475E-02 0.462E-02 DAV: 6 -0.142840960395E+04 0.48221E-05 -0.15050E-04 1028 0.219E-02 0.236E-02 DAV: 7 -0.142840959795E+04 0.60044E-05 -0.24125E-05 732 0.106E-02 4 F= -.14284096E+04 E0= -.14284257E+04 d E =-.129640E-01 trial-energy change: -0.012964 1 .order -0.013050 -0.042071 0.015971 step: 0.6114(harm= 0.6129) dis= 0.00598 next Energy= -1428.411811 (dE=-0.152E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841117424E+04 -0.15703E-02 -0.36293E-01 900 0.104E+00 0.165E-01 DAV: 2 -0.142841194098E+04 -0.76674E-03 -0.10385E-02 1020 0.156E-01 0.113E-01 DAV: 3 -0.142841181329E+04 0.12769E-03 -0.37640E-04 1028 0.418E-02 0.716E-02 DAV: 4 -0.142841179453E+04 0.18761E-04 -0.31437E-04 1012 0.318E-02 0.258E-02 DAV: 5 -0.142841179598E+04 -0.14538E-05 -0.41283E-05 852 0.130E-02 5 F= -.14284118E+04 E0= -.14284279E+04 d E =-.151621E-01 curvature: -0.43 expect dE=-0.190E-01 dE for cont linesearch -0.237E-06 trial: gam= 0.88649 g(F)= 0.441E-01 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.561E+00) search vector abs. value= 0.993E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840522980E+04 0.65647E-02 -0.34827E+00 890 0.316E+00 0.498E-01 DAV: 2 -0.142841191937E+04 -0.66896E-02 -0.99938E-02 1052 0.463E-01 0.293E-01 DAV: 3 -0.142841083613E+04 0.10832E-02 -0.32436E-03 1044 0.115E-01 0.176E-01 DAV: 4 -0.142841068526E+04 0.15087E-03 -0.21537E-03 1020 0.822E-02 0.666E-02 DAV: 5 -0.142841068868E+04 -0.34269E-05 -0.32627E-04 1012 0.352E-02 0.313E-02 DAV: 6 -0.142841068476E+04 0.39273E-05 -0.61316E-05 1004 0.145E-02 6 F= -.14284107E+04 E0= -.14284265E+04 d E =0.111122E-02 trial-energy change: 0.001111 1 .order 0.001016 -0.024871 0.026902 step: 0.2681(harm= 0.2696) dis= 0.00293 next Energy= -1428.417725 (dE=-0.593E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841620576E+04 -0.55171E-02 -0.94934E-01 900 0.165E+00 0.257E-01 DAV: 2 -0.142841802744E+04 -0.18217E-02 -0.26493E-02 1052 0.238E-01 0.152E-01 DAV: 3 -0.142841774455E+04 0.28289E-03 -0.84839E-04 1036 0.590E-02 0.901E-02 DAV: 4 -0.142841770922E+04 0.35332E-04 -0.57243E-04 1020 0.425E-02 0.330E-02 DAV: 5 -0.142841771082E+04 -0.16015E-05 -0.85835E-05 1004 0.176E-02 7 F= -.14284177E+04 E0= -.14284336E+04 d E =-.591484E-02 curvature: -0.30 expect dE=-0.280E-02 dE for cont linesearch -0.108E-07 trial: gam= 0.21570 g(F)= 0.927E-02 g(S)= 0.000E+00 ort = 0.594E-04 (trialstep = 0.503E+00) search vector abs. value= 0.139E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841920884E+04 -0.14996E-02 -0.38409E-01 890 0.107E+00 0.143E-01 DAV: 2 -0.142841996336E+04 -0.75452E-03 -0.10136E-02 1044 0.154E-01 0.927E-02 DAV: 3 -0.142841988644E+04 0.76921E-04 -0.40557E-04 1068 0.367E-02 0.556E-02 DAV: 4 -0.142841986382E+04 0.22621E-04 -0.11479E-04 1012 0.217E-02 0.202E-02 DAV: 5 -0.142841986270E+04 0.11216E-05 -0.22496E-05 708 0.105E-02 8 F= -.14284199E+04 E0= -.14284357E+04 d E =-.215188E-02 trial-energy change: -0.002152 1 .order -0.002157 -0.004668 0.000354 step: 0.4672(harm= 0.4672) dis= 0.00240 next Energy= -1428.419880 (dE=-0.217E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841987239E+04 -0.85719E-05 -0.19170E-03 900 0.755E-02 0.104E-02 DAV: 2 -0.142841987509E+04 -0.26974E-05 -0.48506E-05 852 0.113E-02 9 F= -.14284199E+04 E0= -.14284357E+04 d E =-.216427E-02 curvature: -0.35 expect dE=-0.245E-02 dE for cont linesearch -0.197E-08 trial: gam= 0.75682 g(F)= 0.701E-02 g(S)= 0.000E+00 ort = 0.886E-05 (trialstep = 0.460E+00) search vector abs. value= 0.150E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842115443E+04 -0.12820E-02 -0.35290E-01 890 0.102E+00 0.131E-01 DAV: 2 -0.142842178370E+04 -0.62927E-03 -0.80787E-03 1052 0.136E-01 0.848E-02 DAV: 3 -0.142842173425E+04 0.49450E-04 -0.26211E-04 1060 0.312E-02 0.520E-02 DAV: 4 -0.142842172086E+04 0.13387E-04 -0.10786E-04 988 0.198E-02 0.169E-02 DAV: 5 -0.142842172092E+04 -0.59590E-07 -0.18083E-05 636 0.930E-03 10 F= -.14284217E+04 E0= -.14284375E+04 d E =-.184583E-02 trial-energy change: -0.001846 1 .order -0.001853 -0.003227 -0.000479 step: 0.5403(harm= 0.5403) dis= 0.00204 next Energy= -1428.421770 (dE=-0.189E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842174647E+04 -0.25613E-04 -0.10741E-02 900 0.178E-01 0.243E-02 DAV: 2 -0.142842176664E+04 -0.20170E-04 -0.25163E-04 1052 0.239E-02 0.149E-02 DAV: 3 -0.142842176511E+04 0.15277E-05 -0.62678E-06 532 0.545E-03 11 F= -.14284218E+04 E0= -.14284375E+04 d E =-.189003E-02 curvature: -0.58 expect dE=-0.406E-02 dE for cont linesearch -0.196E-06 trial: gam= 0.99332 g(F)= 0.703E-02 g(S)= 0.000E+00 ort = 0.714E-04 (trialstep = 0.325E+00) search vector abs. value= 0.220E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842267667E+04 -0.91003E-03 -0.27962E-01 890 0.905E-01 0.118E-01 DAV: 2 -0.142842323448E+04 -0.55780E-03 -0.68441E-03 1044 0.124E-01 0.726E-02 DAV: 3 -0.142842320270E+04 0.31779E-04 -0.20792E-04 1044 0.274E-02 0.445E-02 DAV: 4 -0.142842319755E+04 0.51460E-05 -0.75148E-05 1012 0.184E-02 12 F= -.14284232E+04 E0= -.14284389E+04 d E =-.143244E-02 trial-energy change: -0.001432 1 .order -0.001400 -0.002308 -0.000491 step: 0.4129(harm= 0.4129) dis= 0.00199 next Energy= -1428.423231 (dE=-0.147E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842324365E+04 -0.40956E-04 -0.20471E-02 900 0.245E-01 0.358E-02 DAV: 2 -0.142842328317E+04 -0.39516E-04 -0.49963E-04 1044 0.337E-02 0.209E-02 DAV: 3 -0.142842328082E+04 0.23500E-05 -0.14433E-05 612 0.795E-03 13 F= -.14284233E+04 E0= -.14284390E+04 d E =-.151571E-02 curvature: -0.64 expect dE=-0.266E-02 dE for cont linesearch -0.185E-05 trial: gam= 0.57292 g(F)= 0.416E-02 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.343E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842406604E+04 -0.78287E-03 -0.15375E-01 890 0.664E-01 0.893E-02 DAV: 2 -0.142842434374E+04 -0.27770E-03 -0.35774E-03 1020 0.901E-02 0.552E-02 DAV: 3 -0.142842432486E+04 0.18876E-04 -0.10724E-04 1060 0.206E-02 0.332E-02 DAV: 4 -0.142842432316E+04 0.17026E-05 -0.50974E-05 972 0.143E-02 14 F= -.14284243E+04 E0= -.14284400E+04 d E =-.104234E-02 trial-energy change: -0.001042 1 .order -0.001017 -0.001474 -0.000559 step: 0.5516(harm= 0.5516) dis= 0.00194 next Energy= -1428.424468 (dE=-0.119E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842442698E+04 -0.10211E-03 -0.57464E-02 900 0.406E-01 0.565E-02 DAV: 2 -0.142842453261E+04 -0.10563E-03 -0.13557E-03 1028 0.557E-02 0.343E-02 DAV: 3 -0.142842452565E+04 0.69564E-05 -0.39142E-05 884 0.130E-02 15 F= -.14284245E+04 E0= -.14284402E+04 d E =-.124483E-02 curvature: -0.75 expect dE=-0.259E-02 dE for cont linesearch -0.249E-05 trial: gam= 0.82394 g(F)= 0.346E-02 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.383E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842514274E+04 -0.61013E-03 -0.19585E-01 890 0.745E-01 0.101E-01 DAV: 2 -0.142842547216E+04 -0.32942E-03 -0.43118E-03 1020 0.978E-02 0.607E-02 DAV: 3 -0.142842545434E+04 0.17817E-04 -0.13204E-04 1068 0.217E-02 0.361E-02 DAV: 4 -0.142842545383E+04 0.51894E-06 -0.49829E-05 988 0.153E-02 16 F= -.14284255E+04 E0= -.14284412E+04 d E =-.928171E-03 trial-energy change: -0.000928 1 .order -0.000896 -0.001388 -0.000404 step: 0.5401(harm= 0.5401) dis= 0.00171 next Energy= -1428.425505 (dE=-0.979E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842550896E+04 -0.54617E-04 -0.33156E-02 900 0.307E-01 0.435E-02 DAV: 2 -0.142842556457E+04 -0.55610E-04 -0.74356E-04 1020 0.410E-02 0.251E-02 DAV: 3 -0.142842556192E+04 0.26523E-05 -0.21874E-05 676 0.938E-03 17 F= -.14284256E+04 E0= -.14284413E+04 d E =-.103626E-02 curvature: -0.87 expect dE=-0.353E-02 dE for cont linesearch -0.289E-05 trial: gam= 1.16628 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.237E+00) search vector abs. value= 0.204E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842614936E+04 -0.58479E-03 -0.13019E-01 890 0.607E-01 0.812E-02 DAV: 2 -0.142842637000E+04 -0.22065E-03 -0.28488E-03 1020 0.794E-02 0.495E-02 DAV: 3 -0.142842635898E+04 0.11027E-04 -0.82395E-05 1052 0.173E-02 0.295E-02 DAV: 4 -0.142842635923E+04 -0.25993E-06 -0.37220E-05 868 0.130E-02 18 F= -.14284264E+04 E0= -.14284421E+04 d E =-.797316E-03 trial-energy change: -0.000797 1 .order -0.000770 -0.001016 -0.000525 step: 0.4912(harm= 0.4912) dis= 0.00196 next Energy= -1428.426613 (dE=-0.105E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842646754E+04 -0.10856E-03 -0.14968E-01 890 0.650E-01 0.870E-02 DAV: 2 -0.142842672951E+04 -0.26198E-03 -0.33540E-03 1012 0.863E-02 0.523E-02 DAV: 3 -0.142842671628E+04 0.13231E-04 -0.93522E-05 1060 0.189E-02 0.318E-02 DAV: 4 -0.142842671609E+04 0.19330E-06 -0.45880E-05 924 0.144E-02 19 F= -.14284267E+04 E0= -.14284424E+04 d E =-.115417E-02 curvature: -1.17 expect dE=-0.417E-02 dE for cont linesearch -0.238E-05 trial: gam= 0.85025 g(F)= 0.356E-02 g(S)= 0.000E+00 ort = 0.204E-03 (trialstep = 0.288E+00) search vector abs. value= 0.187E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842728650E+04 -0.57022E-03 -0.16986E-01 890 0.690E-01 0.938E-02 DAV: 2 -0.142842757297E+04 -0.28647E-03 -0.37235E-03 1012 0.913E-02 0.569E-02 DAV: 3 -0.142842755499E+04 0.17972E-04 -0.11093E-04 1044 0.207E-02 0.340E-02 DAV: 4 -0.142842755542E+04 -0.42368E-06 -0.53007E-05 956 0.152E-02 20 F= -.14284276E+04 E0= -.14284432E+04 d E =-.839327E-03 trial-energy change: -0.000839 1 .order -0.000787 -0.001075 -0.000499 step: 0.4264(harm= 0.5374) dis= 0.00157 next Energy= -1428.427681 (dE=-0.965E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842769681E+04 -0.14182E-03 -0.39211E-02 890 0.332E-01 0.469E-02 DAV: 2 -0.142842776308E+04 -0.66269E-04 -0.86943E-04 1012 0.442E-02 0.279E-02 DAV: 3 -0.142842775887E+04 0.42093E-05 -0.23628E-05 708 0.102E-02 21 F= -.14284278E+04 E0= -.14284434E+04 d E =-.104278E-02 curvature: -1.08 expect dE=-0.252E-02 dE for cont linesearch -0.611E-04 ZBRENT: increasing intervall opt : 0.7028 next Energy= -1428.427849 (dE=-0.113E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842754653E+04 0.21655E-03 -0.15517E-01 890 0.660E-01 0.906E-02 DAV: 2 -0.142842779821E+04 -0.25168E-03 -0.33072E-03 1012 0.859E-02 0.553E-02 DAV: 3 -0.142842778234E+04 0.15876E-04 -0.10138E-04 1052 0.194E-02 0.325E-02 DAV: 4 -0.142842778281E+04 -0.47371E-06 -0.45606E-05 924 0.142E-02 22 F= -.14284278E+04 E0= -.14284434E+04 d E =-.106672E-02 curvature: -1.59 expect dE=-0.106E-01 dE for cont linesearch -0.937E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5633 next Energy= -1428.427829 (dE=-0.111E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842777354E+04 0.87994E-05 -0.39556E-02 890 0.334E-01 0.421E-02 DAV: 2 -0.142842784026E+04 -0.66718E-04 -0.84979E-04 1012 0.435E-02 0.269E-02 DAV: 3 -0.142842783502E+04 0.52393E-05 -0.23307E-05 700 0.957E-03 23 F= -.14284278E+04 E0= -.14284434E+04 d E =-.111893E-02 curvature: -1.20 expect dE=-0.485E-02 dE for cont linesearch -0.532E-06 trial: gam= 1.24368 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.910E-04 (trialstep = 0.193E+00) search vector abs. value= 0.332E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842828152E+04 -0.44126E-03 -0.12909E-01 890 0.603E-01 0.765E-02 DAV: 2 -0.142842850283E+04 -0.22131E-03 -0.28198E-03 996 0.795E-02 0.496E-02 DAV: 3 -0.142842848659E+04 0.16238E-04 -0.73555E-05 1052 0.179E-02 0.305E-02 DAV: 4 -0.142842848523E+04 0.13614E-05 -0.43887E-05 932 0.132E-02 24 F= -.14284285E+04 E0= -.14284441E+04 d E =-.650214E-03 trial-energy change: -0.000650 1 .order -0.000632 -0.000804 -0.000461 step: 0.4529(harm= 0.4529) dis= 0.00226 next Energy= -1428.428777 (dE=-0.942E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842853431E+04 -0.47715E-04 -0.23204E-01 890 0.808E-01 0.108E-01 DAV: 2 -0.142842891937E+04 -0.38506E-03 -0.49995E-03 1004 0.106E-01 0.687E-02 DAV: 3 -0.142842889239E+04 0.26976E-04 -0.13498E-04 1060 0.244E-02 0.418E-02 DAV: 4 -0.142842889232E+04 0.76630E-07 -0.82230E-05 988 0.181E-02 25 F= -.14284289E+04 E0= -.14284445E+04 d E =-.105730E-02 curvature: -1.81 expect dE=-0.584E-02 dE for cont linesearch -0.330E-05 trial: gam= 0.62003 g(F)= 0.323E-02 g(S)= 0.000E+00 ort = 0.246E-03 (trialstep = 0.245E+00) search vector abs. value= 0.163E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842944005E+04 -0.54766E-03 -0.95791E-02 890 0.521E-01 0.725E-02 DAV: 2 -0.142842959327E+04 -0.15321E-03 -0.21014E-03 1036 0.696E-02 0.449E-02 DAV: 3 -0.142842958090E+04 0.12373E-04 -0.63909E-05 1052 0.163E-02 0.268E-02 DAV: 4 -0.142842958056E+04 0.33736E-06 -0.33590E-05 804 0.118E-02 26 F= -.14284296E+04 E0= -.14284452E+04 d E =-.688242E-03 trial-energy change: -0.000688 1 .order -0.000654 -0.000830 -0.000478 step: 0.5772(harm= 0.5772) dis= 0.00221 next Energy= -1428.429870 (dE=-0.977E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842967572E+04 -0.94825E-04 -0.17532E-01 890 0.705E-01 0.961E-02 DAV: 2 -0.142842995888E+04 -0.28316E-03 -0.38088E-03 1028 0.934E-02 0.600E-02 DAV: 3 -0.142842993637E+04 0.22513E-04 -0.11226E-04 1052 0.214E-02 0.357E-02 DAV: 4 -0.142842993527E+04 0.10996E-05 -0.60108E-05 980 0.157E-02 27 F= -.14284299E+04 E0= -.14284455E+04 d E =-.104295E-02 curvature: -1.39 expect dE=-0.476E-02 dE for cont linesearch -0.964E-06 trial: gam= 1.22229 g(F)= 0.343E-02 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.185E+00) search vector abs. value= 0.275E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843033745E+04 -0.40108E-03 -0.87580E-02 890 0.499E-01 0.684E-02 DAV: 2 -0.142843048075E+04 -0.14330E-03 -0.18960E-03 1028 0.657E-02 0.430E-02 DAV: 3 -0.142843046956E+04 0.11183E-04 -0.52179E-05 1012 0.154E-02 0.259E-02 DAV: 4 -0.142843046929E+04 0.27822E-06 -0.32678E-05 820 0.113E-02 28 F= -.14284305E+04 E0= -.14284461E+04 d E =-.534016E-03 trial-energy change: -0.000534 1 .order -0.000502 -0.000609 -0.000394 step: 0.5220(harm= 0.5220) dis= 0.00288 next Energy= -1428.430797 (dE=-0.862E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843042227E+04 0.47297E-04 -0.29239E-01 890 0.911E-01 0.122E-01 DAV: 2 -0.142843090005E+04 -0.47778E-03 -0.62500E-03 1020 0.119E-01 0.776E-02 DAV: 3 -0.142843086395E+04 0.36095E-04 -0.17551E-04 1076 0.276E-02 0.466E-02 DAV: 4 -0.142843086210E+04 0.18516E-05 -0.99150E-05 988 0.199E-02 29 F= -.14284309E+04 E0= -.14284464E+04 d E =-.926830E-03 curvature: -2.17 expect dE=-0.793E-02 dE for cont linesearch -0.511E-05 trial: gam= 0.98379 g(F)= 0.365E-02 g(S)= 0.000E+00 ort =-0.254E-03 (trialstep = 0.233E+00) search vector abs. value= 0.298E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843128859E+04 -0.42464E-03 -0.15147E-01 890 0.654E-01 0.896E-02 DAV: 2 -0.142843153287E+04 -0.24427E-03 -0.32322E-03 1028 0.861E-02 0.565E-02 DAV: 3 -0.142843151393E+04 0.18937E-04 -0.89641E-05 1068 0.200E-02 0.341E-02 DAV: 4 -0.142843151294E+04 0.99091E-06 -0.54088E-05 932 0.146E-02 30 F= -.14284315E+04 E0= -.14284471E+04 d E =-.650839E-03 trial-energy change: -0.000651 1 .order -0.000594 -0.000792 -0.000397 step: 0.3372(harm= 0.4670) dis= 0.00220 next Energy= -1428.431607 (dE=-0.745E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843162732E+04 -0.11339E-03 -0.30494E-02 890 0.293E-01 0.414E-02 DAV: 2 -0.142843167677E+04 -0.49457E-04 -0.66109E-04 1028 0.391E-02 0.257E-02 DAV: 3 -0.142843167283E+04 0.39455E-05 -0.16834E-05 668 0.920E-03 31 F= -.14284317E+04 E0= -.14284473E+04 d E =-.810727E-03 curvature: -1.42 expect dE=-0.269E-02 dE for cont linesearch -0.688E-04 ZBRENT: increasing intervall opt : 0.5458 next Energy= -1428.431819 (dE=-0.957E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843158062E+04 0.96151E-04 -0.12050E-01 890 0.584E-01 0.797E-02 DAV: 2 -0.142843176434E+04 -0.18372E-03 -0.24709E-03 1028 0.751E-02 0.506E-02 DAV: 3 -0.142843174993E+04 0.14408E-04 -0.70164E-05 1068 0.171E-02 0.297E-02 DAV: 4 -0.142843174907E+04 0.86913E-06 -0.38277E-05 876 0.125E-02 32 F= -.14284317E+04 E0= -.14284474E+04 d E =-.886965E-03 curvature: -3.01 expect dE=-0.123E-01 dE for cont linesearch -0.389E-04 trial: gam= 1.24992 g(F)= 0.410E-02 g(S)= 0.000E+00 ort =-0.620E-03 (trialstep = 0.179E+00) search vector abs. value= 0.491E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843205018E+04 -0.30025E-03 -0.15059E-01 890 0.650E-01 0.873E-02 DAV: 2 -0.142843229044E+04 -0.24025E-03 -0.31293E-03 1028 0.844E-02 0.546E-02 DAV: 3 -0.142843227200E+04 0.18433E-04 -0.80291E-05 1060 0.190E-02 0.328E-02 DAV: 4 -0.142843227149E+04 0.51165E-06 -0.49200E-05 916 0.141E-02 33 F= -.14284323E+04 E0= -.14284479E+04 d E =-.522426E-03 trial-energy change: -0.000522 1 .order -0.000473 -0.000596 -0.000351 step: 0.2704(harm= 0.4355) dis= 0.00217 next Energy= -1428.432367 (dE=-0.618E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843238812E+04 -0.11611E-03 -0.39058E-02 890 0.331E-01 0.463E-02 DAV: 2 -0.142843245045E+04 -0.62331E-04 -0.82400E-04 1028 0.435E-02 0.283E-02 DAV: 3 -0.142843244558E+04 0.48669E-05 -0.19787E-05 700 0.100E-02 34 F= -.14284324E+04 E0= -.14284481E+04 d E =-.696516E-03 curvature: -1.88 expect dE=-0.480E-02 dE for cont linesearch -0.103E-03 ZBRENT: increasing intervall opt : 0.4527 next Energy= -1428.432686 (dE=-0.937E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843239512E+04 0.55325E-04 -0.15436E-01 890 0.659E-01 0.895E-02 DAV: 2 -0.142843262871E+04 -0.23358E-03 -0.31061E-03 1028 0.840E-02 0.561E-02 DAV: 3 -0.142843261079E+04 0.17915E-04 -0.83140E-05 1052 0.188E-02 0.328E-02 DAV: 4 -0.142843261056E+04 0.22670E-06 -0.46705E-05 900 0.139E-02 35 F= -.14284326E+04 E0= -.14284482E+04 d E =-.861498E-03 curvature: -4.40 expect dE=-0.150E-01 dE for cont linesearch -0.897E-06 trial: gam= 0.50065 g(F)= 0.340E-02 g(S)= 0.000E+00 ort =-0.100E-03 (trialstep = 0.234E+00) search vector abs. value= 0.156E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843307180E+04 -0.46101E-03 -0.82083E-02 890 0.484E-01 0.667E-02 DAV: 2 -0.142843320550E+04 -0.13369E-03 -0.18038E-03 1036 0.651E-02 0.436E-02 DAV: 3 -0.142843319097E+04 0.14522E-04 -0.53132E-05 1004 0.158E-02 0.263E-02 DAV: 4 -0.142843318922E+04 0.17506E-05 -0.37417E-05 860 0.120E-02 36 F= -.14284332E+04 E0= -.14284488E+04 d E =-.578660E-03 trial-energy change: -0.000579 1 .order -0.000546 -0.000785 -0.000307 step: 0.3846(harm= 0.3846) dis= 0.00139 next Energy= -1428.433256 (dE=-0.645E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843325575E+04 -0.64777E-04 -0.34042E-02 890 0.311E-01 0.440E-02 DAV: 2 -0.142843331169E+04 -0.55941E-04 -0.75459E-04 1036 0.421E-02 0.284E-02 DAV: 3 -0.142843330552E+04 0.61729E-05 -0.20001E-05 692 0.102E-02 37 F= -.14284333E+04 E0= -.14284490E+04 d E =-.694955E-03 curvature: -0.89 expect dE=-0.169E-02 dE for cont linesearch -0.175E-05 trial: gam= 0.58750 g(F)= 0.189E-02 g(S)= 0.000E+00 ort = 0.175E-03 (trialstep = 0.264E+00) search vector abs. value= 0.748E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843364605E+04 -0.33436E-03 -0.49233E-02 890 0.378E-01 0.512E-02 DAV: 2 -0.142843372203E+04 -0.75977E-04 -0.10133E-03 1044 0.487E-02 0.336E-02 DAV: 3 -0.142843371473E+04 0.72991E-05 -0.30587E-05 780 0.118E-02 38 F= -.14284337E+04 E0= -.14284494E+04 d E =-.409210E-03 trial-energy change: -0.000409 1 .order -0.000413 -0.000527 -0.000298 step: 0.6075(harm= 0.6075) dis= 0.00145 next Energy= -1428.433912 (dE=-0.607E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843377548E+04 -0.53450E-04 -0.83033E-02 890 0.491E-01 0.670E-02 DAV: 2 -0.142843390199E+04 -0.12651E-03 -0.16872E-03 1044 0.628E-02 0.442E-02 DAV: 3 -0.142843388954E+04 0.12446E-04 -0.52465E-05 964 0.153E-02 0.262E-02 DAV: 4 -0.142843388873E+04 0.81302E-06 -0.30168E-05 788 0.115E-02 39 F= -.14284339E+04 E0= -.14284496E+04 d E =-.583210E-03 curvature: -1.14 expect dE=-0.301E-02 dE for cont linesearch -0.258E-05 trial: gam= 1.48642 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.133E+00) search vector abs. value= 0.188E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843413531E+04 -0.24577E-03 -0.30746E-02 890 0.296E-01 0.396E-02 DAV: 2 -0.142843418350E+04 -0.48187E-04 -0.63164E-04 1004 0.383E-02 0.253E-02 DAV: 3 -0.142843417985E+04 0.36466E-05 -0.16092E-05 628 0.887E-03 40 F= -.14284342E+04 E0= -.14284499E+04 d E =-.291125E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000291 1 .order -0.000287 -0.000325 -0.000249 step: 0.5300(harm= 0.5700) dis= 0.00195 next Energy= -1428.434588 (dE=-0.699E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843414084E+04 0.42663E-04 -0.27506E-01 890 0.887E-01 0.116E-01 DAV: 2 -0.142843455334E+04 -0.41250E-03 -0.54457E-03 1004 0.112E-01 0.752E-02 DAV: 3 -0.142843452057E+04 0.32771E-04 -0.15604E-04 1052 0.254E-02 0.442E-02 DAV: 4 -0.142843452020E+04 0.37551E-06 -0.89757E-05 1012 0.190E-02 41 F= -.14284345E+04 E0= -.14284502E+04 d E =-.631467E-03 curvature: -2.17 expect dE=-0.533E-02 dE for cont linesearch -0.226E-04 trial: gam= 0.83330 g(F)= 0.246E-02 g(S)= 0.000E+00 ort =-0.443E-03 (trialstep = 0.212E+00) search vector abs. value= 0.148E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843480698E+04 -0.28641E-03 -0.61556E-02 890 0.419E-01 0.582E-02 DAV: 2 -0.142843490879E+04 -0.10181E-03 -0.13482E-03 1036 0.562E-02 0.364E-02 DAV: 3 -0.142843490171E+04 0.70800E-05 -0.40693E-05 852 0.130E-02 42 F= -.14284349E+04 E0= -.14284507E+04 d E =-.381517E-03 trial-energy change: -0.000382 1 .order -0.000362 -0.000443 -0.000280 step: 0.5742(harm= 0.5742) dis= 0.00201 next Energy= -1428.435121 (dE=-0.601E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843480771E+04 0.10108E-03 -0.17730E-01 890 0.712E-01 0.986E-02 DAV: 2 -0.142843508314E+04 -0.27543E-03 -0.37101E-03 1036 0.928E-02 0.623E-02 DAV: 3 -0.142843506279E+04 0.20355E-04 -0.11887E-04 1052 0.210E-02 0.361E-02 DAV: 4 -0.142843506231E+04 0.48216E-06 -0.51661E-05 980 0.150E-02 43 F= -.14284351E+04 E0= -.14284508E+04 d E =-.542112E-03 curvature: -2.03 expect dE=-0.580E-02 dE for cont linesearch -0.483E-04 ZBRENT: interpolating opt : 0.4619 next Energy= -1428.435096 (dE=-0.575E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843505555E+04 0.72354E-05 -0.17054E-02 890 0.221E-01 0.275E-02 DAV: 2 -0.142843508230E+04 -0.26748E-04 -0.35937E-04 1004 0.287E-02 0.184E-02 DAV: 3 -0.142843507937E+04 0.29284E-05 -0.91495E-06 508 0.618E-03 44 F= -.14284351E+04 E0= -.14284508E+04 d E =-.559178E-03 curvature: -1.40 expect dE=-0.267E-02 dE for cont linesearch -0.108E-05 trial: gam= 0.65961 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.262E+00) search vector abs. value= 0.848E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843538037E+04 -0.29807E-03 -0.57672E-02 890 0.409E-01 0.535E-02 DAV: 2 -0.142843548370E+04 -0.10332E-03 -0.13219E-03 1004 0.556E-02 0.343E-02 DAV: 3 -0.142843547533E+04 0.83633E-05 -0.38378E-05 860 0.128E-02 45 F= -.14284355E+04 E0= -.14284512E+04 d E =-.395958E-03 trial-energy change: -0.000396 1 .order -0.000399 -0.000519 -0.000279 step: 0.5665(harm= 0.5665) dis= 0.00143 next Energy= -1428.435641 (dE=-0.561E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843551475E+04 -0.31050E-04 -0.76719E-02 890 0.472E-01 0.672E-02 DAV: 2 -0.142843563856E+04 -0.12382E-03 -0.16640E-03 1028 0.622E-02 0.424E-02 DAV: 3 -0.142843562863E+04 0.99278E-05 -0.54341E-05 1012 0.149E-02 46 F= -.14284356E+04 E0= -.14284514E+04 d E =-.549260E-03 curvature: -1.21 expect dE=-0.273E-02 dE for cont linesearch -0.463E-07 trial: gam= 1.27658 g(F)= 0.226E-02 g(S)= 0.000E+00 ort =-0.180E-04 (trialstep = 0.171E+00) search vector abs. value= 0.160E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843587284E+04 -0.23428E-03 -0.47379E-02 890 0.369E-01 0.518E-02 DAV: 2 -0.142843594899E+04 -0.76151E-04 -0.10040E-03 1044 0.478E-02 0.323E-02 DAV: 3 -0.142843594382E+04 0.51700E-05 -0.27812E-05 772 0.109E-02 47 F= -.14284359E+04 E0= -.14284517E+04 d E =-.315187E-03 trial-energy change: -0.000315 1 .order -0.000315 -0.000381 -0.000249 step: 0.4925(harm= 0.4925) dis= 0.00168 next Energy= -1428.436178 (dE=-0.550E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843589426E+04 0.54734E-04 -0.16849E-01 890 0.697E-01 0.923E-02 DAV: 2 -0.142843617725E+04 -0.28299E-03 -0.36167E-03 1036 0.904E-02 0.578E-02 DAV: 3 -0.142843615807E+04 0.19178E-04 -0.98892E-05 1044 0.201E-02 0.341E-02 DAV: 4 -0.142843615775E+04 0.32024E-06 -0.50755E-05 900 0.146E-02 48 F= -.14284362E+04 E0= -.14284520E+04 d E =-.529118E-03 curvature: -1.77 expect dE=-0.359E-02 dE for cont linesearch -0.103E-04 trial: gam= 0.91100 g(F)= 0.203E-02 g(S)= 0.000E+00 ort =-0.306E-03 (trialstep = 0.235E+00) search vector abs. value= 0.148E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843637529E+04 -0.21722E-03 -0.82401E-02 890 0.486E-01 0.643E-02 DAV: 2 -0.142843651391E+04 -0.13862E-03 -0.17746E-03 1012 0.639E-02 0.397E-02 DAV: 3 -0.142843650478E+04 0.91340E-05 -0.46225E-05 900 0.141E-02 49 F= -.14284365E+04 E0= -.14284523E+04 d E =-.347028E-03 trial-energy change: -0.000347 1 .order -0.000330 -0.000412 -0.000248 step: 0.5928(harm= 0.5928) dis= 0.00189 next Energy= -1428.436677 (dE=-0.519E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843636829E+04 0.14562E-03 -0.18853E-01 890 0.735E-01 0.982E-02 DAV: 2 -0.142843666570E+04 -0.29741E-03 -0.38994E-03 1012 0.947E-02 0.610E-02 DAV: 3 -0.142843664635E+04 0.19349E-04 -0.11295E-04 1060 0.210E-02 0.353E-02 DAV: 4 -0.142843664666E+04 -0.30868E-06 -0.54722E-05 940 0.154E-02 50 F= -.14284366E+04 E0= -.14284525E+04 d E =-.488911E-03 curvature: -2.50 expect dE=-0.586E-02 dE for cont linesearch -0.389E-04 ZBRENT: interpolating opt : 0.4812 next Energy= -1428.436673 (dE=-0.516E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843662520E+04 0.21153E-04 -0.18290E-02 890 0.229E-01 0.274E-02 DAV: 2 -0.142843665461E+04 -0.29414E-04 -0.38070E-04 988 0.294E-02 0.182E-02 DAV: 3 -0.142843665197E+04 0.26429E-05 -0.92108E-06 524 0.627E-03 51 F= -.14284367E+04 E0= -.14284525E+04 d E =-.494220E-03 curvature: -1.72 expect dE=-0.276E-02 dE for cont linesearch -0.284E-05 trial: gam= 0.60252 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.284E+00) search vector abs. value= 0.716E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843690000E+04 -0.24539E-03 -0.58910E-02 890 0.412E-01 0.533E-02 DAV: 2 -0.142843700291E+04 -0.10291E-03 -0.13580E-03 1004 0.563E-02 0.355E-02 DAV: 3 -0.142843699310E+04 0.98081E-05 -0.38284E-05 876 0.130E-02 52 F= -.14284370E+04 E0= -.14284528E+04 d E =-.341134E-03 trial-energy change: -0.000341 1 .order -0.000345 -0.000483 -0.000208 step: 0.4991(harm= 0.4991) dis= 0.00111 next Energy= -1428.437076 (dE=-0.424E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843702133E+04 -0.18417E-04 -0.32877E-02 890 0.308E-01 0.450E-02 DAV: 2 -0.142843706899E+04 -0.47657E-04 -0.69657E-04 1020 0.407E-02 0.289E-02 DAV: 3 -0.142843706436E+04 0.46292E-05 -0.23792E-05 732 0.101E-02 53 F= -.14284371E+04 E0= -.14284529E+04 d E =-.412387E-03 curvature: -1.05 expect dE=-0.176E-02 dE for cont linesearch -0.198E-08 trial: gam= 1.16599 g(F)= 0.168E-02 g(S)= 0.000E+00 ort =-0.367E-05 (trialstep = 0.206E+00) search vector abs. value= 0.114E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843726697E+04 -0.19799E-03 -0.49734E-02 890 0.378E-01 0.515E-02 DAV: 2 -0.142843734728E+04 -0.80307E-04 -0.10643E-03 1036 0.493E-02 0.321E-02 DAV: 3 -0.142843734143E+04 0.58491E-05 -0.28568E-05 772 0.110E-02 54 F= -.14284373E+04 E0= -.14284532E+04 d E =-.277073E-03 trial-energy change: -0.000277 1 .order -0.000281 -0.000343 -0.000218 step: 0.5622(harm= 0.5622) dis= 0.00169 next Energy= -1428.437534 (dE=-0.470E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843728625E+04 0.61031E-04 -0.14967E-01 890 0.656E-01 0.882E-02 DAV: 2 -0.142843753029E+04 -0.24405E-03 -0.32047E-03 1036 0.856E-02 0.551E-02 DAV: 3 -0.142843751288E+04 0.17418E-04 -0.89230E-05 1044 0.190E-02 0.325E-02 DAV: 4 -0.142843751332E+04 -0.44213E-06 -0.49568E-05 900 0.142E-02 55 F= -.14284375E+04 E0= -.14284533E+04 d E =-.448960E-03 curvature: -1.92 expect dE=-0.334E-02 dE for cont linesearch -0.105E-04 trial: gam= 1.02051 g(F)= 0.174E-02 g(S)= 0.000E+00 ort =-0.250E-03 (trialstep = 0.241E+00) search vector abs. value= 0.131E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843769266E+04 -0.17978E-03 -0.76330E-02 890 0.468E-01 0.611E-02 DAV: 2 -0.142843781954E+04 -0.12688E-03 -0.16212E-03 1028 0.609E-02 0.393E-02 DAV: 3 -0.142843781015E+04 0.93863E-05 -0.40397E-05 908 0.138E-02 56 F= -.14284378E+04 E0= -.14284536E+04 d E =-.296833E-03 trial-energy change: -0.000297 1 .order -0.000279 -0.000358 -0.000200 step: 0.5459(harm= 0.5459) dis= 0.00158 next Energy= -1428.437919 (dE=-0.405E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843772684E+04 0.92692E-04 -0.12068E-01 890 0.589E-01 0.784E-02 DAV: 2 -0.142843791263E+04 -0.18578E-03 -0.24483E-03 1028 0.750E-02 0.503E-02 DAV: 3 -0.142843789912E+04 0.13506E-04 -0.67864E-05 1052 0.169E-02 0.291E-02 DAV: 4 -0.142843789965E+04 -0.53483E-06 -0.35326E-05 828 0.123E-02 57 F= -.14284379E+04 E0= -.14284537E+04 d E =-.386336E-03 curvature: -2.41 expect dE=-0.490E-02 dE for cont linesearch -0.268E-04 ZBRENT: interpolating opt : 0.4497 next Energy= -1428.437918 (dE=-0.405E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843788907E+04 0.10053E-04 -0.11986E-02 890 0.186E-01 0.225E-02 DAV: 2 -0.142843790767E+04 -0.18609E-04 -0.24495E-04 1012 0.236E-02 0.152E-02 DAV: 3 -0.142843790579E+04 0.18864E-05 -0.57290E-06 500 0.513E-03 58 F= -.14284379E+04 E0= -.14284537E+04 d E =-.392470E-03 curvature: -1.65 expect dE=-0.236E-02 dE for cont linesearch -0.124E-05 trial: gam= 0.67297 g(F)= 0.143E-02 g(S)= 0.000E+00 ort = 0.991E-04 (trialstep = 0.283E+00) search vector abs. value= 0.750E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843813386E+04 -0.22618E-03 -0.61328E-02 890 0.419E-01 0.535E-02 DAV: 2 -0.142843823819E+04 -0.10433E-03 -0.13324E-03 1012 0.558E-02 0.350E-02 DAV: 3 -0.142843822868E+04 0.95147E-05 -0.34674E-05 844 0.127E-02 59 F= -.14284382E+04 E0= -.14284540E+04 d E =-.322890E-03 trial-energy change: -0.000323 1 .order -0.000325 -0.000423 -0.000228 step: 0.6132(harm= 0.6132) dis= 0.00127 next Energy= -1428.438365 (dE=-0.459E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843823524E+04 0.29570E-05 -0.82617E-02 890 0.487E-01 0.668E-02 DAV: 2 -0.142843836363E+04 -0.12840E-03 -0.17036E-03 1020 0.632E-02 0.427E-02 DAV: 3 -0.142843835273E+04 0.10904E-04 -0.50634E-05 988 0.149E-02 0.249E-02 DAV: 4 -0.142843835255E+04 0.17621E-06 -0.27523E-05 732 0.107E-02 60 F= -.14284384E+04 E0= -.14284542E+04 d E =-.446764E-03 curvature: -1.54 expect dE=-0.250E-02 dE for cont linesearch -0.281E-05 trial: gam= 1.29547 g(F)= 0.163E-02 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.188E+00) search vector abs. value= 0.139E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843851597E+04 -0.16324E-03 -0.51154E-02 890 0.381E-01 0.508E-02 DAV: 2 -0.142843860162E+04 -0.85650E-04 -0.10988E-03 1020 0.503E-02 0.319E-02 DAV: 3 -0.142843859498E+04 0.66403E-05 -0.27598E-05 788 0.113E-02 61 F= -.14284386E+04 E0= -.14284544E+04 d E =-.242426E-03 trial-energy change: -0.000242 1 .order -0.000235 -0.000278 -0.000192 step: 0.6090(harm= 0.6090) dis= 0.00175 next Energy= -1428.438803 (dE=-0.450E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843836480E+04 0.23682E-03 -0.25440E-01 890 0.850E-01 0.113E-01 DAV: 2 -0.142843876901E+04 -0.40421E-03 -0.52909E-03 1020 0.110E-01 0.714E-02 DAV: 3 -0.142843873769E+04 0.31317E-04 -0.14620E-04 1060 0.245E-02 0.416E-02 DAV: 4 -0.142843873794E+04 -0.25139E-06 -0.79653E-05 996 0.176E-02 62 F= -.14284387E+04 E0= -.14284545E+04 d E =-.385392E-03 curvature: -2.86 expect dE=-0.634E-02 dE for cont linesearch -0.705E-04 ZBRENT: interpolating opt : 0.4558 next Energy= -1428.438783 (dE=-0.430E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843870270E+04 0.34997E-04 -0.33546E-02 890 0.309E-01 0.380E-02 DAV: 2 -0.142843875454E+04 -0.51844E-04 -0.69498E-04 1020 0.398E-02 0.250E-02 DAV: 3 -0.142843874937E+04 0.51696E-05 -0.17162E-05 636 0.853E-03 63 F= -.14284387E+04 E0= -.14284546E+04 d E =-.396818E-03 curvature: -1.82 expect dE=-0.239E-02 dE for cont linesearch -0.279E-05 trial: gam= 0.60469 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.242E+00) search vector abs. value= 0.658E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843894714E+04 -0.19260E-03 -0.40023E-02 890 0.339E-01 0.427E-02 DAV: 2 -0.142843901933E+04 -0.72191E-04 -0.91559E-04 1012 0.462E-02 0.288E-02 DAV: 3 -0.142843901247E+04 0.68646E-05 -0.23708E-05 748 0.105E-02 64 F= -.14284390E+04 E0= -.14284548E+04 d E =-.263097E-03 trial-energy change: -0.000263 1 .order -0.000265 -0.000339 -0.000191 step: 0.5525(harm= 0.5525) dis= 0.00120 next Energy= -1428.439137 (dE=-0.387E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843902928E+04 -0.99506E-05 -0.64971E-02 890 0.432E-01 0.595E-02 DAV: 2 -0.142843913366E+04 -0.10438E-03 -0.13927E-03 1028 0.572E-02 0.389E-02 DAV: 3 -0.142843912440E+04 0.92557E-05 -0.44118E-05 940 0.135E-02 65 F= -.14284391E+04 E0= -.14284549E+04 d E =-.375032E-03 curvature: -1.30 expect dE=-0.206E-02 dE for cont linesearch -0.323E-06 trial: gam= 1.35913 g(F)= 0.159E-02 g(S)= 0.000E+00 ort =-0.405E-04 (trialstep = 0.147E+00) search vector abs. value= 0.136E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843927933E+04 -0.14567E-03 -0.28840E-02 890 0.287E-01 0.408E-02 DAV: 2 -0.142843932225E+04 -0.42920E-04 -0.58832E-04 1020 0.372E-02 0.260E-02 DAV: 3 -0.142843931903E+04 0.32214E-05 -0.17127E-05 652 0.889E-03 66 F= -.14284393E+04 E0= -.14284551E+04 d E =-.194625E-03 trial-energy change: -0.000195 1 .order -0.000196 -0.000225 -0.000166 step: 0.5602(harm= 0.5602) dis= 0.00169 next Energy= -1428.439554 (dE=-0.430E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843917634E+04 0.14591E-03 -0.23172E-01 890 0.813E-01 0.107E-01 DAV: 2 -0.142843954984E+04 -0.37351E-03 -0.48717E-03 1012 0.106E-01 0.700E-02 DAV: 3 -0.142843951971E+04 0.30131E-04 -0.13611E-04 1076 0.245E-02 0.418E-02 DAV: 4 -0.142843952011E+04 -0.39445E-06 -0.80282E-05 1004 0.181E-02 67 F= -.14284395E+04 E0= -.14284553E+04 d E =-.395704E-03 curvature: -2.49 expect dE=-0.505E-02 dE for cont linesearch -0.252E-04 ZBRENT: interpolating opt : 0.4581 next Energy= -1428.439539 (dE=-0.415E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843950061E+04 0.19102E-04 -0.14038E-02 890 0.200E-01 0.239E-02 DAV: 2 -0.142843952174E+04 -0.21126E-04 -0.29148E-04 1004 0.259E-02 0.165E-02 DAV: 3 -0.142843951911E+04 0.26309E-05 -0.74846E-06 508 0.580E-03 68 F= -.14284395E+04 E0= -.14284553E+04 d E =-.394703E-03 curvature: -1.87 expect dE=-0.272E-02 dE for cont linesearch -0.359E-05 trial: gam= 0.67520 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.162E-03 (trialstep = 0.209E+00) search vector abs. value= 0.788E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843972277E+04 -0.20104E-03 -0.36267E-02 890 0.322E-01 0.411E-02 DAV: 2 -0.142843978544E+04 -0.62670E-04 -0.81038E-04 1020 0.436E-02 0.263E-02 DAV: 3 -0.142843977990E+04 0.55464E-05 -0.20607E-05 684 0.963E-03 69 F= -.14284398E+04 E0= -.14284556E+04 d E =-.260792E-03 trial-energy change: -0.000261 1 .order -0.000263 -0.000326 -0.000199 step: 0.5367(harm= 0.5367) dis= 0.00121 next Energy= -1428.439938 (dE=-0.419E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843980261E+04 -0.17167E-04 -0.87982E-02 890 0.502E-01 0.682E-02 DAV: 2 -0.142843994174E+04 -0.13913E-03 -0.18704E-03 1020 0.664E-02 0.429E-02 DAV: 3 -0.142843993044E+04 0.11291E-04 -0.59102E-05 1036 0.152E-02 0.247E-02 DAV: 4 -0.142843992991E+04 0.53496E-06 -0.25683E-05 676 0.109E-02 70 F= -.14284399E+04 E0= -.14284557E+04 d E =-.410805E-03 curvature: -1.35 expect dE=-0.213E-02 dE for cont linesearch -0.233E-05 trial: gam= 1.23676 g(F)= 0.157E-02 g(S)= 0.000E+00 ort =-0.117E-03 (trialstep = 0.162E+00) search vector abs. value= 0.133E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844008786E+04 -0.15742E-03 -0.35121E-02 890 0.316E-01 0.425E-02 DAV: 2 -0.142844014529E+04 -0.57422E-04 -0.74975E-04 1012 0.417E-02 0.276E-02 DAV: 3 -0.142844014043E+04 0.48560E-05 -0.18641E-05 684 0.986E-03 71 F= -.14284401E+04 E0= -.14284559E+04 d E =-.210521E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000211 1 .order -0.000204 -0.000232 -0.000177 step: 0.6486(harm= 0.6842) dis= 0.00209 next Energy= -1428.440419 (dE=-0.489E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843986544E+04 0.27985E-03 -0.31360E-01 890 0.945E-01 0.125E-01 DAV: 2 -0.142844035755E+04 -0.49211E-03 -0.64734E-03 1004 0.122E-01 0.819E-02 DAV: 3 -0.142844031642E+04 0.41128E-04 -0.18368E-04 1084 0.284E-02 0.483E-02 DAV: 4 -0.142844031565E+04 0.76898E-06 -0.10851E-04 996 0.205E-02 0.140E-02 DAV: 5 -0.142844031507E+04 0.58455E-06 -0.15711E-05 588 0.921E-03 72 F= -.14284403E+04 E0= -.14284560E+04 d E =-.385159E-03 curvature: -3.18 expect dE=-0.104E-01 dE for cont linesearch -0.404E-04 ZBRENT: interpolating opt : 0.5152 next Energy= -1428.440343 (dE=-0.413E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844030395E+04 0.11704E-04 -0.23560E-02 890 0.259E-01 0.333E-02 DAV: 2 -0.142844033913E+04 -0.35178E-04 -0.48186E-04 1004 0.336E-02 0.222E-02 DAV: 3 -0.142844033538E+04 0.37461E-05 -0.12607E-05 548 0.787E-03 73 F= -.14284403E+04 E0= -.14284561E+04 d E =-.405471E-03 curvature: -2.16 expect dE=-0.460E-02 dE for cont linesearch -0.550E-07 trial: gam= 1.19269 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.184E-04 (trialstep = 0.147E+00) search vector abs. value= 0.212E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844053675E+04 -0.19762E-03 -0.46988E-02 890 0.365E-01 0.458E-02 DAV: 2 -0.142844061612E+04 -0.79376E-04 -0.10151E-03 996 0.482E-02 0.294E-02 DAV: 3 -0.142844060960E+04 0.65260E-05 -0.23215E-05 748 0.105E-02 74 F= -.14284406E+04 E0= -.14284563E+04 d E =-.274215E-03 trial-energy change: -0.000274 1 .order -0.000276 -0.000316 -0.000235 step: 0.5756(harm= 0.5756) dis= 0.00248 next Energy= -1428.440954 (dE=-0.619E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844034691E+04 0.26921E-03 -0.39579E-01 890 0.106E+00 0.141E-01 DAV: 2 -0.142844097486E+04 -0.62795E-03 -0.82476E-03 1020 0.138E-01 0.886E-02 DAV: 3 -0.142844092915E+04 0.45711E-04 -0.22660E-04 1076 0.306E-02 0.516E-02 DAV: 4 -0.142844093080E+04 -0.16457E-05 -0.11431E-04 1004 0.217E-02 0.160E-02 DAV: 5 -0.142844092991E+04 0.89436E-06 -0.18116E-05 628 0.100E-02 75 F= -.14284409E+04 E0= -.14284566E+04 d E =-.594524E-03 curvature: -2.83 expect dE=-0.599E-02 dE for cont linesearch -0.421E-05 trial: gam= 1.09609 g(F)= 0.212E-02 g(S)= 0.000E+00 ort =-0.177E-03 (trialstep = 0.181E+00) search vector abs. value= 0.271E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844110185E+04 -0.17105E-03 -0.88631E-02 890 0.501E-01 0.655E-02 DAV: 2 -0.142844124996E+04 -0.14811E-03 -0.18759E-03 1012 0.653E-02 0.421E-02 DAV: 3 -0.142844123957E+04 0.10391E-04 -0.45847E-05 948 0.145E-02 0.249E-02 DAV: 4 -0.142844124022E+04 -0.64802E-06 -0.29387E-05 796 0.105E-02 76 F= -.14284412E+04 E0= -.14284569E+04 d E =-.310312E-03 trial-energy change: -0.000310 1 .order -0.000284 -0.000348 -0.000220 step: 0.4924(harm= 0.4924) dis= 0.00252 next Energy= -1428.441403 (dE=-0.473E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844111401E+04 0.12556E-03 -0.26100E-01 890 0.859E-01 0.113E-01 DAV: 2 -0.142844154001E+04 -0.42601E-03 -0.55100E-03 1012 0.112E-01 0.726E-02 DAV: 3 -0.142844150871E+04 0.31301E-04 -0.14370E-04 1084 0.249E-02 0.430E-02 DAV: 4 -0.142844150959E+04 -0.87397E-06 -0.84933E-05 988 0.181E-02 77 F= -.14284415E+04 E0= -.14284572E+04 d E =-.579682E-03 curvature: -3.48 expect dE=-0.702E-02 dE for cont linesearch -0.928E-07 trial: gam= 0.71904 g(F)= 0.202E-02 g(S)= 0.000E+00 ort =-0.269E-04 (trialstep = 0.243E+00) search vector abs. value= 0.160E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844178480E+04 -0.27609E-03 -0.92645E-02 890 0.513E-01 0.687E-02 DAV: 2 -0.142844193805E+04 -0.15325E-03 -0.19988E-03 1020 0.683E-02 0.449E-02 DAV: 3 -0.142844192547E+04 0.12578E-04 -0.58755E-05 1036 0.163E-02 0.268E-02 DAV: 4 -0.142844192535E+04 0.11281E-06 -0.33482E-05 812 0.114E-02 78 F= -.14284419E+04 E0= -.14284576E+04 d E =-.415768E-03 trial-energy change: -0.000416 1 .order -0.000370 -0.000487 -0.000253 step: 0.3428(harm= 0.5070) dis= 0.00136 next Energy= -1428.441980 (dE=-0.470E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844199802E+04 -0.72550E-04 -0.15420E-02 890 0.209E-01 0.288E-02 DAV: 2 -0.142844202397E+04 -0.25953E-04 -0.33758E-04 1028 0.282E-02 0.186E-02 DAV: 3 -0.142844202173E+04 0.22421E-05 -0.82867E-06 516 0.682E-03 79 F= -.14284420E+04 E0= -.14284577E+04 d E =-.512141E-03 curvature: -1.24 expect dE=-0.119E-02 dE for cont linesearch -0.474E-04 ZBRENT: increasing intervall opt : 0.5413 next Energy= -1428.442126 (dE=-0.616E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844200406E+04 0.19909E-04 -0.60789E-02 890 0.416E-01 0.559E-02 DAV: 2 -0.142844209782E+04 -0.93759E-04 -0.12619E-03 1036 0.544E-02 0.363E-02 DAV: 3 -0.142844208990E+04 0.79180E-05 -0.36944E-05 876 0.127E-02 80 F= -.14284421E+04 E0= -.14284578E+04 d E =-.580315E-03 curvature: -2.73 expect dE=-0.621E-02 dE for cont linesearch -0.825E-06 trial: gam= 1.38436 g(F)= 0.228E-02 g(S)= 0.000E+00 ort =-0.696E-04 (trialstep = 0.148E+00) search vector abs. value= 0.328E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844226904E+04 -0.17122E-03 -0.70504E-02 890 0.444E-01 0.611E-02 DAV: 2 -0.142844237630E+04 -0.10726E-03 -0.14260E-03 1012 0.570E-02 0.384E-02 DAV: 3 -0.142844236847E+04 0.78307E-05 -0.38774E-05 916 0.131E-02 81 F= -.14284424E+04 E0= -.14284580E+04 d E =-.278565E-03 trial-energy change: -0.000279 1 .order -0.000278 -0.000323 -0.000233 step: 0.5293(harm= 0.5293) dis= 0.00305 next Energy= -1428.442667 (dE=-0.578E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844196788E+04 0.40842E-03 -0.46967E-01 890 0.115E+00 0.153E-01 DAV: 2 -0.142844270323E+04 -0.73536E-03 -0.96026E-03 1004 0.147E-01 0.970E-02 DAV: 3 -0.142844264850E+04 0.54736E-04 -0.25815E-04 1060 0.331E-02 0.560E-02 DAV: 4 -0.142844265099E+04 -0.24892E-05 -0.13612E-04 996 0.230E-02 0.164E-02 DAV: 5 -0.142844265012E+04 0.86807E-06 -0.21212E-05 668 0.106E-02 82 F= -.14284427E+04 E0= -.14284583E+04 d E =-.560217E-03 curvature: -3.97 expect dE=-0.133E-01 dE for cont linesearch -0.532E-05 trial: gam= 1.19656 g(F)= 0.334E-02 g(S)= 0.000E+00 ort =-0.210E-03 (trialstep = 0.148E+00) search vector abs. value= 0.498E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844288169E+04 -0.23070E-03 -0.10857E-01 890 0.552E-01 0.727E-02 DAV: 2 -0.142844306458E+04 -0.18289E-03 -0.22985E-03 1012 0.724E-02 0.465E-02 DAV: 3 -0.142844305159E+04 0.12988E-04 -0.55236E-05 996 0.166E-02 0.278E-02 DAV: 4 -0.142844305221E+04 -0.61921E-06 -0.35129E-05 868 0.119E-02 83 F= -.14284431E+04 E0= -.14284587E+04 d E =-.402090E-03 trial-energy change: -0.000402 1 .order -0.000374 -0.000456 -0.000293 step: 0.4128(harm= 0.4128) dis= 0.00294 next Energy= -1428.443287 (dE=-0.637E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844288324E+04 0.16835E-03 -0.34901E-01 890 0.990E-01 0.131E-01 DAV: 2 -0.142844345563E+04 -0.57239E-03 -0.73697E-03 1012 0.130E-01 0.840E-02 DAV: 3 -0.142844341233E+04 0.43295E-04 -0.18778E-04 1060 0.301E-02 0.504E-02 DAV: 4 -0.142844341333E+04 -0.99750E-06 -0.11693E-04 1012 0.218E-02 0.164E-02 DAV: 5 -0.142844341232E+04 0.10152E-05 -0.19083E-05 644 0.102E-02 84 F= -.14284434E+04 E0= -.14284590E+04 d E =-.762195E-03 curvature: -3.33 expect dE=-0.689E-02 dE for cont linesearch -0.849E-05 trial: gam= 0.44049 g(F)= 0.207E-02 g(S)= 0.000E+00 ort = 0.356E-03 (trialstep = 0.201E+00) search vector abs. value= 0.120E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844369256E+04 -0.27923E-03 -0.49422E-02 890 0.375E-01 0.498E-02 DAV: 2 -0.142844377844E+04 -0.85884E-04 -0.10874E-03 1020 0.500E-02 0.327E-02 DAV: 3 -0.142844377126E+04 0.71863E-05 -0.29481E-05 812 0.118E-02 85 F= -.14284438E+04 E0= -.14284594E+04 d E =-.358943E-03 trial-energy change: -0.000359 1 .order -0.000356 -0.000447 -0.000266 step: 0.4956(harm= 0.4956) dis= 0.00173 next Energy= -1428.443964 (dE=-0.552E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844378922E+04 -0.10772E-04 -0.10544E-01 890 0.547E-01 0.753E-02 DAV: 2 -0.142844395693E+04 -0.16772E-03 -0.22311E-03 1028 0.721E-02 0.491E-02 DAV: 3 -0.142844394221E+04 0.14725E-04 -0.70223E-05 1060 0.172E-02 0.286E-02 DAV: 4 -0.142844394155E+04 0.66067E-06 -0.35437E-05 844 0.117E-02 86 F= -.14284439E+04 E0= -.14284595E+04 d E =-.529231E-03 curvature: -1.34 expect dE=-0.281E-02 dE for cont linesearch -0.716E-05 trial: gam= 1.26420 g(F)= 0.210E-02 g(S)= 0.000E+00 ort =-0.254E-03 (trialstep = 0.151E+00) search vector abs. value= 0.207E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844410332E+04 -0.16111E-03 -0.48911E-02 890 0.372E-01 0.501E-02 DAV: 2 -0.142844418617E+04 -0.82852E-04 -0.10558E-03 1020 0.490E-02 0.312E-02 DAV: 3 -0.142844417990E+04 0.62745E-05 -0.25375E-05 796 0.111E-02 87 F= -.14284442E+04 E0= -.14284598E+04 d E =-.238352E-03 trial-energy change: -0.000238 1 .order -0.000231 -0.000268 -0.000193 step: 0.5381(harm= 0.5381) dis= 0.00249 next Energy= -1428.444419 (dE=-0.478E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844385153E+04 0.33464E-03 -0.31827E-01 890 0.948E-01 0.127E-01 DAV: 2 -0.142844436505E+04 -0.51352E-03 -0.66756E-03 1020 0.123E-01 0.796E-02 DAV: 3 -0.142844432665E+04 0.38401E-04 -0.18107E-04 1068 0.274E-02 0.461E-02 DAV: 4 -0.142844432727E+04 -0.61929E-06 -0.96955E-05 996 0.195E-02 88 F= -.14284443E+04 E0= -.14284599E+04 d E =-.385727E-03 curvature: -3.14 expect dE=-0.945E-02 dE for cont linesearch -0.106E-03 ZBRENT: interpolating opt : 0.3849 next Energy= -1428.444391 (dE=-0.450E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844427757E+04 0.49087E-04 -0.49663E-02 890 0.375E-01 0.465E-02 DAV: 2 -0.142844435639E+04 -0.78827E-04 -0.10371E-03 1020 0.484E-02 0.305E-02 DAV: 3 -0.142844434924E+04 0.71558E-05 -0.26460E-05 804 0.104E-02 89 F= -.14284443E+04 E0= -.14284600E+04 d E =-.407692E-03 curvature: -1.89 expect dE=-0.350E-02 dE for cont linesearch -0.342E-05 trial: gam= 0.49059 g(F)= 0.185E-02 g(S)= 0.000E+00 ort = 0.193E-03 (trialstep = 0.198E+00) search vector abs. value= 0.702E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844459175E+04 -0.23536E-03 -0.29399E-02 890 0.290E-01 0.370E-02 DAV: 2 -0.142844464383E+04 -0.52080E-04 -0.68602E-04 1036 0.400E-02 0.242E-02 DAV: 3 -0.142844463840E+04 0.54359E-05 -0.17228E-05 660 0.905E-03 90 F= -.14284446E+04 E0= -.14284602E+04 d E =-.289159E-03 trial-energy change: -0.000289 1 .order -0.000293 -0.000384 -0.000202 step: 0.4160(harm= 0.4160) dis= 0.00097 next Energy= -1428.444753 (dE=-0.404E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844469432E+04 -0.50485E-04 -0.34841E-02 890 0.316E-01 0.450E-02 DAV: 2 -0.142844474627E+04 -0.51947E-04 -0.74548E-04 1052 0.421E-02 0.283E-02 DAV: 3 -0.142844474094E+04 0.53266E-05 -0.22993E-05 716 0.101E-02 91 F= -.14284447E+04 E0= -.14284604E+04 d E =-.391700E-03 curvature: -0.75 expect dE=-0.832E-03 dE for cont linesearch -0.451E-07 trial: gam= 0.70711 g(F)= 0.111E-02 g(S)= 0.000E+00 ort =-0.205E-04 (trialstep = 0.241E+00) search vector abs. value= 0.459E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844489332E+04 -0.14706E-03 -0.27233E-02 890 0.279E-01 0.393E-02 DAV: 2 -0.142844493587E+04 -0.42544E-04 -0.58416E-04 1028 0.371E-02 0.256E-02 DAV: 3 -0.142844493171E+04 0.41526E-05 -0.19258E-05 716 0.955E-03 92 F= -.14284449E+04 E0= -.14284605E+04 d E =-.190776E-03 trial-energy change: -0.000191 1 .order -0.000195 -0.000264 -0.000126 step: 0.4620(harm= 0.4620) dis= 0.00088 next Energy= -1428.444993 (dE=-0.252E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844495098E+04 -0.15115E-04 -0.22648E-02 890 0.254E-01 0.363E-02 DAV: 2 -0.142844498589E+04 -0.34906E-04 -0.47754E-04 1020 0.333E-02 0.237E-02 DAV: 3 -0.142844498248E+04 0.34083E-05 -0.14786E-05 652 0.845E-03 93 F= -.14284450E+04 E0= -.14284606E+04 d E =-.241541E-03 curvature: -0.97 expect dE=-0.113E-02 dE for cont linesearch -0.675E-07 trial: gam= 0.98893 g(F)= 0.117E-02 g(S)= 0.000E+00 ort =-0.179E-04 (trialstep = 0.233E+00) search vector abs. value= 0.562E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844514279E+04 -0.15691E-03 -0.32591E-02 890 0.303E-01 0.419E-02 DAV: 2 -0.142844519545E+04 -0.52654E-04 -0.70473E-04 1044 0.403E-02 0.260E-02 DAV: 3 -0.142844519124E+04 0.42094E-05 -0.19523E-05 692 0.905E-03 94 F= -.14284452E+04 E0= -.14284608E+04 d E =-.208759E-03 trial-energy change: -0.000209 1 .order -0.000211 -0.000268 -0.000154 step: 0.5464(harm= 0.5464) dis= 0.00121 next Energy= -1428.445297 (dE=-0.315E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844519420E+04 0.12458E-05 -0.58695E-02 890 0.407E-01 0.562E-02 DAV: 2 -0.142844528825E+04 -0.94043E-04 -0.12544E-03 1036 0.536E-02 0.349E-02 DAV: 3 -0.142844528085E+04 0.73990E-05 -0.35619E-05 892 0.120E-02 95 F= -.14284453E+04 E0= -.14284609E+04 d E =-.298366E-03 curvature: -1.33 expect dE=-0.185E-02 dE for cont linesearch -0.694E-06 trial: gam= 1.19091 g(F)= 0.139E-02 g(S)= 0.000E+00 ort =-0.541E-04 (trialstep = 0.180E+00) search vector abs. value= 0.923E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844543784E+04 -0.14960E-03 -0.31187E-02 890 0.294E-01 0.414E-02 DAV: 2 -0.142844548347E+04 -0.45627E-04 -0.62804E-04 1020 0.382E-02 0.262E-02 DAV: 3 -0.142844547990E+04 0.35712E-05 -0.17997E-05 652 0.886E-03 96 F= -.14284455E+04 E0= -.14284611E+04 d E =-.199052E-03 trial-energy change: -0.000199 1 .order -0.000202 -0.000238 -0.000165 step: 0.5877(harm= 0.5877) dis= 0.00170 next Energy= -1428.445669 (dE=-0.389E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844541186E+04 0.71614E-04 -0.16087E-01 890 0.669E-01 0.885E-02 DAV: 2 -0.142844566368E+04 -0.25182E-03 -0.33220E-03 1012 0.870E-02 0.569E-02 DAV: 3 -0.142844564439E+04 0.19284E-04 -0.93837E-05 1060 0.192E-02 0.334E-02 DAV: 4 -0.142844564476E+04 -0.36553E-06 -0.51104E-05 940 0.140E-02 97 F= -.14284456E+04 E0= -.14284613E+04 d E =-.363914E-03 curvature: -2.05 expect dE=-0.407E-02 dE for cont linesearch -0.150E-04 trial: gam= 1.40633 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.260E-03 (trialstep = 0.124E+00) search vector abs. value= 0.195E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844579832E+04 -0.15393E-03 -0.31046E-02 890 0.294E-01 0.395E-02 DAV: 2 -0.142844585178E+04 -0.53455E-04 -0.67201E-04 1012 0.389E-02 0.255E-02 DAV: 3 -0.142844584769E+04 0.40813E-05 -0.14881E-05 644 0.893E-03 98 F= -.14284458E+04 E0= -.14284615E+04 d E =-.202935E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000203 1 .order -0.000191 -0.000201 -0.000181 step: 0.4951(harm= 1.2498) dis= 0.00206 next Energy= -1428.446658 (dE=-0.101E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844573724E+04 0.11454E-03 -0.27566E-01 890 0.876E-01 0.115E-01 DAV: 2 -0.142844617998E+04 -0.44274E-03 -0.57408E-03 1012 0.114E-01 0.747E-02 DAV: 3 -0.142844614638E+04 0.33599E-04 -0.15093E-04 1076 0.251E-02 0.437E-02 DAV: 4 -0.142844614663E+04 -0.25205E-06 -0.84058E-05 996 0.181E-02 99 F= -.14284461E+04 E0= -.14284617E+04 d E =-.501873E-03 curvature: -4.14 expect dE=-0.825E-02 dE for cont linesearch -0.442E-05 trial: gam= 0.85033 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.144E-03 (trialstep = 0.198E+00) search vector abs. value= 0.158E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844637397E+04 -0.22758E-03 -0.65528E-02 890 0.426E-01 0.583E-02 DAV: 2 -0.142844648869E+04 -0.11473E-03 -0.14509E-03 1028 0.566E-02 0.366E-02 DAV: 3 -0.142844647967E+04 0.90222E-05 -0.34952E-05 884 0.127E-02 100 F= -.14284465E+04 E0= -.14284620E+04 d E =-.333039E-03 trial-energy change: -0.000333 1 .order -0.000308 -0.000370 -0.000245 step: 0.5852(harm= 0.5852) dis= 0.00225 next Energy= -1428.446694 (dE=-0.547E-03)