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 0.395720572718E+04 0.39572E+04 -0.29018E+05 890 0.112E+03 DAV: 2 -0.105160620304E+04 -0.50088E+04 -0.48320E+04 1132 0.299E+02 DAV: 3 -0.152529089272E+04 -0.47368E+03 -0.46865E+03 1020 0.972E+01 DAV: 4 -0.153752763137E+04 -0.12237E+02 -0.12181E+02 1092 0.167E+01 DAV: 5 -0.153791206798E+04 -0.38444E+00 -0.38378E+00 1108 0.278E+00 0.624E+01 DAV: 6 -0.144820584302E+04 0.89706E+02 -0.17401E+02 996 0.198E+01 0.340E+01 DAV: 7 -0.143045941478E+04 0.17746E+02 -0.47829E+01 1052 0.114E+01 0.159E+01 DAV: 8 -0.142862283594E+04 0.18366E+01 -0.10665E+01 1036 0.501E+00 0.579E+00 DAV: 9 -0.142857067794E+04 0.52158E-01 -0.13517E+00 1052 0.239E+00 0.200E+00 DAV: 10 -0.142856623561E+04 0.44423E-02 -0.35288E-01 980 0.115E+00 0.744E-01 DAV: 11 -0.142857257006E+04 -0.63345E-02 -0.89304E-02 1012 0.517E-01 0.408E-01 DAV: 12 -0.142857347693E+04 -0.90687E-03 -0.12795E-02 996 0.251E-01 0.234E-01 DAV: 13 -0.142857254013E+04 0.93680E-03 -0.63753E-03 964 0.216E-01 0.112E-01 DAV: 14 -0.142857086618E+04 0.16739E-02 -0.33804E-03 1060 0.156E-01 0.689E-02 DAV: 15 -0.142857030625E+04 0.55993E-03 -0.14308E-03 1028 0.881E-02 0.422E-02 DAV: 16 -0.142857012348E+04 0.18277E-03 -0.24702E-04 1044 0.393E-02 0.254E-02 DAV: 17 -0.142857004612E+04 0.77365E-04 -0.40225E-05 1004 0.271E-02 0.127E-02 DAV: 18 -0.142857001400E+04 0.32116E-04 -0.25051E-05 908 0.242E-02 0.719E-03 DAV: 19 -0.142857000326E+04 0.10736E-04 -0.38454E-05 1012 0.188E-02 0.569E-03 DAV: 20 -0.142856999979E+04 0.34699E-05 -0.15452E-05 740 0.968E-03 1 F= -.14285700E+04 E0= -.14285866E+04 d E =-.142857E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.111E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.111E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840318177E+04 0.16682E+00 -0.20111E+01 900 0.752E+00 0.130E+00 DAV: 2 -0.142845417465E+04 -0.50993E-01 -0.72381E-01 1100 0.123E+00 0.796E-01 DAV: 3 -0.142844465385E+04 0.95208E-02 -0.23224E-02 1036 0.296E-01 0.472E-01 DAV: 4 -0.142844225313E+04 0.24007E-02 -0.12627E-02 1028 0.218E-01 0.170E-01 DAV: 5 -0.142844226346E+04 -0.10337E-04 -0.27828E-03 1060 0.103E-01 0.856E-02 DAV: 6 -0.142844224498E+04 0.18482E-04 -0.51225E-04 1012 0.417E-02 0.403E-02 DAV: 7 -0.142844221728E+04 0.27705E-04 -0.10091E-04 996 0.193E-02 0.204E-02 DAV: 8 -0.142844221081E+04 0.64678E-05 -0.27169E-05 820 0.112E-02 2 F= -.14284422E+04 E0= -.14284585E+04 d E =0.127789E+00 trial-energy change: 0.127789 1 .order 0.131905 -0.111107 0.374918 step: 0.2378(harm= 0.2286) dis= 0.00551 next Energy= -1428.583267 (dE=-0.133E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142855999556E+04 -0.11778E+00 -0.11670E+01 900 0.570E+00 0.991E-01 DAV: 2 -0.142859022381E+04 -0.30228E-01 -0.43572E-01 1084 0.955E-01 0.614E-01 DAV: 3 -0.142858475043E+04 0.54734E-02 -0.13679E-02 1036 0.226E-01 0.380E-01 DAV: 4 -0.142858330380E+04 0.14466E-02 -0.78049E-03 1028 0.168E-01 0.143E-01 DAV: 5 -0.142858329612E+04 0.76771E-05 -0.16460E-03 1044 0.804E-02 0.689E-02 DAV: 6 -0.142858328491E+04 0.11204E-04 -0.34171E-04 1012 0.342E-02 0.313E-02 DAV: 7 -0.142858326749E+04 0.17428E-04 -0.64929E-05 988 0.156E-02 0.165E-02 DAV: 8 -0.142858326236E+04 0.51276E-05 -0.15311E-05 652 0.831E-03 3 F= -.14285833E+04 E0= -.14285996E+04 d E =-.132626E-01 curvature: -0.11 expect dE=-0.549E-02 dE for cont linesearch -0.335E-07 trial: gam= 0.43395 g(F)= 0.480E-01 g(S)= 0.000E+00 ort =-0.180E-03 (trialstep = 0.848E+00) search vector abs. value= 0.688E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142858875397E+04 -0.54865E-02 -0.47233E+00 900 0.374E+00 0.590E-01 DAV: 2 -0.142859848295E+04 -0.97290E-02 -0.13288E-01 1028 0.556E-01 0.403E-01 DAV: 3 -0.142859684994E+04 0.16330E-02 -0.49833E-03 1036 0.151E-01 0.253E-01 DAV: 4 -0.142859657311E+04 0.27682E-03 -0.39150E-03 988 0.112E-01 0.913E-02 DAV: 5 -0.142859658063E+04 -0.75188E-05 -0.53683E-04 1068 0.473E-02 0.459E-02 DAV: 6 -0.142859657836E+04 0.22765E-05 -0.13146E-04 1044 0.217E-02 0.244E-02 DAV: 7 -0.142859657368E+04 0.46734E-05 -0.25504E-05 748 0.105E-02 4 F= -.14285966E+04 E0= -.14286132E+04 d E =-.133113E-01 trial-energy change: -0.013311 1 .order -0.013102 -0.040646 0.014442 step: 0.6291(harm= 0.6254) dis= 0.00920 next Energy= -1428.598432 (dE=-0.152E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142859791841E+04 -0.13401E-02 -0.31332E-01 900 0.964E-01 0.152E-01 DAV: 2 -0.142859853592E+04 -0.61751E-03 -0.87749E-03 1020 0.143E-01 0.104E-01 DAV: 3 -0.142859842427E+04 0.11164E-03 -0.32752E-04 1028 0.389E-02 0.654E-02 DAV: 4 -0.142859840527E+04 0.19001E-04 -0.26396E-04 1012 0.292E-02 0.239E-02 DAV: 5 -0.142859840479E+04 0.48061E-06 -0.34473E-05 804 0.121E-02 5 F= -.14285984E+04 E0= -.14286150E+04 d E =-.151424E-01 curvature: -0.45 expect dE=-0.191E-01 dE for cont linesearch -0.304E-08 trial: gam= 0.87933 g(F)= 0.426E-01 g(S)= 0.000E+00 ort = 0.216E-04 (trialstep = 0.577E+00) search vector abs. value= 0.958E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142859116547E+04 0.72398E-02 -0.35251E+00 900 0.320E+00 0.496E-01 DAV: 2 -0.142859774097E+04 -0.65755E-02 -0.96840E-02 1052 0.458E-01 0.291E-01 DAV: 3 -0.142859670588E+04 0.10351E-02 -0.31925E-03 1036 0.113E-01 0.172E-01 DAV: 4 -0.142859656253E+04 0.14334E-03 -0.20410E-03 1028 0.807E-02 0.628E-02 DAV: 5 -0.142859656389E+04 -0.13588E-05 -0.30105E-04 1012 0.337E-02 0.296E-02 DAV: 6 -0.142859656282E+04 0.10780E-05 -0.59282E-05 1004 0.140E-02 6 F= -.14285966E+04 E0= -.14286133E+04 d E =0.184198E-02 trial-energy change: 0.001842 1 .order 0.002053 -0.024584 0.028689 step: 0.2698(harm= 0.2664) dis= 0.00479 next Energy= -1428.604171 (dE=-0.577E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860266510E+04 -0.61012E-02 -0.99773E-01 900 0.170E+00 0.264E-01 DAV: 2 -0.142860450112E+04 -0.18360E-02 -0.27866E-02 1052 0.246E-01 0.155E-01 DAV: 3 -0.142860419892E+04 0.30220E-03 -0.90599E-04 1044 0.604E-02 0.929E-02 DAV: 4 -0.142860415754E+04 0.41386E-04 -0.60656E-04 1020 0.437E-02 0.346E-02 DAV: 5 -0.142860415853E+04 -0.99755E-06 -0.88132E-05 988 0.183E-02 7 F= -.14286042E+04 E0= -.14286208E+04 d E =-.575374E-02 curvature: -0.30 expect dE=-0.261E-02 dE for cont linesearch -0.210E-06 trial: gam= 0.21064 g(F)= 0.871E-02 g(S)= 0.000E+00 ort =-0.259E-03 (trialstep = 0.516E+00) search vector abs. value= 0.129E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860560865E+04 -0.14511E-02 -0.37024E-01 900 0.105E+00 0.142E-01 DAV: 2 -0.142860631860E+04 -0.70995E-03 -0.96139E-03 1044 0.151E-01 0.904E-02 DAV: 3 -0.142860624606E+04 0.72542E-04 -0.39111E-04 1052 0.357E-02 0.537E-02 DAV: 4 -0.142860622584E+04 0.20217E-04 -0.11313E-04 1020 0.215E-02 0.190E-02 DAV: 5 -0.142860622546E+04 0.38376E-06 -0.19977E-05 668 0.101E-02 8 F= -.14286062E+04 E0= -.14286229E+04 d E =-.206693E-02 trial-energy change: -0.002067 1 .order -0.002059 -0.004465 0.000346 step: 0.4787(harm= 0.4787) dis= 0.00156 next Energy= -1428.606230 (dE=-0.207E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860623525E+04 -0.94030E-05 -0.19116E-03 900 0.752E-02 0.104E-02 DAV: 2 -0.142860623741E+04 -0.21630E-05 -0.46839E-05 836 0.111E-02 9 F= -.14286062E+04 E0= -.14286229E+04 d E =-.207888E-02 curvature: -0.36 expect dE=-0.241E-02 dE for cont linesearch -0.918E-08 trial: gam= 0.76890 g(F)= 0.677E-02 g(S)= 0.000E+00 ort = 0.182E-04 (trialstep = 0.454E+00) search vector abs. value= 0.144E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860756615E+04 -0.13309E-02 -0.32408E-01 900 0.977E-01 0.126E-01 DAV: 2 -0.142860813534E+04 -0.56919E-03 -0.73233E-03 1060 0.130E-01 0.818E-02 DAV: 3 -0.142860808897E+04 0.46371E-04 -0.23944E-04 1060 0.303E-02 0.502E-02 DAV: 4 -0.142860807805E+04 0.10919E-04 -0.10427E-04 988 0.195E-02 0.167E-02 DAV: 5 -0.142860807836E+04 -0.31085E-06 -0.17489E-05 612 0.977E-03 10 F= -.14286081E+04 E0= -.14286248E+04 d E =-.184095E-02 trial-energy change: -0.001841 1 .order -0.001843 -0.003080 -0.000606 step: 0.5649(harm= 0.5649) dis= 0.00223 next Energy= -1428.608154 (dE=-0.192E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860812216E+04 -0.44102E-04 -0.19450E-02 900 0.239E-01 0.322E-02 DAV: 2 -0.142860815831E+04 -0.36154E-04 -0.44692E-04 1060 0.319E-02 0.203E-02 DAV: 3 -0.142860815576E+04 0.25508E-05 -0.11893E-05 564 0.747E-03 11 F= -.14286082E+04 E0= -.14286249E+04 d E =-.191835E-02 curvature: -0.60 expect dE=-0.411E-02 dE for cont linesearch -0.243E-06 trial: gam= 1.01140 g(F)= 0.686E-02 g(S)= 0.000E+00 ort = 0.764E-04 (trialstep = 0.315E+00) search vector abs. value= 0.217E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860903246E+04 -0.87415E-03 -0.25925E-01 900 0.873E-01 0.115E-01 DAV: 2 -0.142860955489E+04 -0.52243E-03 -0.63780E-03 1044 0.120E-01 0.713E-02 DAV: 3 -0.142860952264E+04 0.32251E-04 -0.19145E-04 1044 0.267E-02 0.439E-02 DAV: 4 -0.142860951778E+04 0.48554E-05 -0.73825E-05 1004 0.186E-02 12 F= -.14286095E+04 E0= -.14286264E+04 d E =-.136203E-02 trial-energy change: -0.001362 1 .order -0.001332 -0.002186 -0.000479 step: 0.4036(harm= 0.4036) dis= 0.00217 next Energy= -1428.609555 (dE=-0.140E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860956004E+04 -0.37404E-04 -0.20352E-02 900 0.245E-01 0.364E-02 DAV: 2 -0.142860959981E+04 -0.39768E-04 -0.50222E-04 1052 0.341E-02 0.214E-02 DAV: 3 -0.142860959721E+04 0.25962E-05 -0.14609E-05 612 0.820E-03 13 F= -.14286096E+04 E0= -.14286264E+04 d E =-.144146E-02 curvature: -0.63 expect dE=-0.243E-02 dE for cont linesearch -0.145E-05 trial: gam= 0.54466 g(F)= 0.384E-02 g(S)= 0.000E+00 ort = 0.223E-03 (trialstep = 0.333E+00) search vector abs. value= 0.105E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861033550E+04 -0.73569E-03 -0.12910E-01 900 0.612E-01 0.820E-02 DAV: 2 -0.142861056712E+04 -0.23162E-03 -0.29891E-03 1020 0.834E-02 0.516E-02 DAV: 3 -0.142861055018E+04 0.16942E-04 -0.89987E-05 1068 0.190E-02 0.312E-02 DAV: 4 -0.142861054838E+04 0.17991E-05 -0.43776E-05 948 0.135E-02 14 F= -.14286105E+04 E0= -.14286274E+04 d E =-.951164E-03 trial-energy change: -0.000951 1 .order -0.000936 -0.001318 -0.000553 step: 0.5736(harm= 0.5736) dis= 0.00246 next Energy= -1428.610733 (dE=-0.114E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861066104E+04 -0.11086E-03 -0.67706E-02 900 0.443E-01 0.609E-02 DAV: 2 -0.142861078476E+04 -0.12373E-03 -0.15921E-03 1020 0.613E-02 0.377E-02 DAV: 3 -0.142861077588E+04 0.88789E-05 -0.46967E-05 956 0.144E-02 15 F= -.14286108E+04 E0= -.14286276E+04 d E =-.117867E-02 curvature: -0.76 expect dE=-0.258E-02 dE for cont linesearch -0.216E-05 trial: gam= 0.86570 g(F)= 0.338E-02 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.347E+00) search vector abs. value= 0.116E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861143509E+04 -0.65032E-03 -0.15318E-01 900 0.662E-01 0.894E-02 DAV: 2 -0.142861168799E+04 -0.25291E-03 -0.33173E-03 1020 0.870E-02 0.548E-02 DAV: 3 -0.142861167348E+04 0.14512E-04 -0.10429E-04 1052 0.190E-02 0.321E-02 DAV: 4 -0.142861167233E+04 0.11511E-05 -0.39948E-05 908 0.138E-02 16 F= -.14286117E+04 E0= -.14286285E+04 d E =-.896447E-03 trial-energy change: -0.000896 1 .order -0.000868 -0.001225 -0.000512 step: 0.5954(harm= 0.5954) dis= 0.00253 next Energy= -1428.611828 (dE=-0.105E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861177214E+04 -0.98656E-04 -0.79298E-02 890 0.476E-01 0.644E-02 DAV: 2 -0.142861190776E+04 -0.13563E-03 -0.17611E-03 1028 0.637E-02 0.385E-02 DAV: 3 -0.142861190026E+04 0.75005E-05 -0.52491E-05 983 0.142E-02 17 F= -.14286119E+04 E0= -.14286287E+04 d E =-.112438E-02 curvature: -0.98 expect dE=-0.375E-02 dE for cont linesearch -0.372E-05 trial: gam= 1.12492 g(F)= 0.384E-02 g(S)= 0.000E+00 ort = 0.210E-03 (trialstep = 0.242E+00) search vector abs. value= 0.190E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861247615E+04 -0.56839E-03 -0.12259E-01 890 0.590E-01 0.815E-02 DAV: 2 -0.142861268272E+04 -0.20656E-03 -0.26887E-03 1020 0.778E-02 0.499E-02 DAV: 3 -0.142861267002E+04 0.12701E-04 -0.81187E-05 1047 0.172E-02 0.289E-02 DAV: 4 -0.142861266849E+04 0.15285E-05 -0.33998E-05 804 0.129E-02 18 F= -.14286127E+04 E0= -.14286295E+04 d E =-.768226E-03 trial-energy change: -0.000768 1 .order -0.000742 -0.000987 -0.000496 step: 0.4861(harm= 0.4861) dis= 0.00250 next Energy= -1428.612892 (dE=-0.992E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861277326E+04 -0.10324E-03 -0.12574E-01 890 0.598E-01 0.804E-02 DAV: 2 -0.142861299741E+04 -0.22415E-03 -0.28432E-03 1020 0.802E-02 0.484E-02 DAV: 3 -0.142861298403E+04 0.13384E-04 -0.78801E-05 1044 0.177E-02 0.293E-02 DAV: 4 -0.142861298203E+04 0.20021E-05 -0.36096E-05 868 0.134E-02 19 F= -.14286130E+04 E0= -.14286299E+04 d E =-.108177E-02 curvature: -1.13 expect dE=-0.406E-02 dE for cont linesearch -0.196E-05 trial: gam= 0.93923 g(F)= 0.359E-02 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.267E+00) search vector abs. value= 0.207E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861354193E+04 -0.55790E-03 -0.15502E-01 890 0.662E-01 0.887E-02 DAV: 2 -0.142861380739E+04 -0.26547E-03 -0.33824E-03 1012 0.875E-02 0.550E-02 DAV: 3 -0.142861379057E+04 0.16824E-04 -0.99717E-05 1060 0.193E-02 0.327E-02 DAV: 4 -0.142861378849E+04 0.20806E-05 -0.43635E-05 932 0.138E-02 20 F= -.14286138E+04 E0= -.14286307E+04 d E =-.806461E-03 trial-energy change: -0.000806 1 .order -0.000761 -0.001005 -0.000518 step: 0.4184(harm= 0.5509) dis= 0.00212 next Energy= -1428.613944 (dE=-0.962E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861395563E+04 -0.16506E-03 -0.50098E-02 900 0.376E-01 0.517E-02 DAV: 2 -0.142861404241E+04 -0.86778E-04 -0.10996E-03 1012 0.499E-02 0.315E-02 DAV: 3 -0.142861403698E+04 0.54277E-05 -0.29731E-05 788 0.111E-02 21 F= -.14286140E+04 E0= -.14286309E+04 d E =-.105495E-02 curvature: -1.18 expect dE=-0.287E-02 dE for cont linesearch -0.756E-04 ZBRENT: increasing intervall opt : 0.7215 next Energy= -1428.614145 (dE=-0.116E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861377251E+04 0.26990E-03 -0.19872E-01 890 0.750E-01 0.101E-01 DAV: 2 -0.142861410050E+04 -0.32799E-03 -0.42244E-03 1012 0.977E-02 0.635E-02 DAV: 3 -0.142861407909E+04 0.21409E-04 -0.12976E-04 1060 0.217E-02 0.370E-02 DAV: 4 -0.142861407648E+04 0.26031E-05 -0.53746E-05 988 0.152E-02 22 F= -.14286141E+04 E0= -.14286309E+04 d E =-.109446E-02 curvature: -1.70 expect dE=-0.123E-01 dE for cont linesearch -0.100E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5730 next Energy= -1428.614158 (dE=-0.118E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861405897E+04 0.20115E-04 -0.47744E-02 890 0.368E-01 0.459E-02 DAV: 2 -0.142861413923E+04 -0.80252E-04 -0.10327E-03 988 0.482E-02 0.302E-02 DAV: 3 -0.142861413295E+04 0.62800E-05 -0.28410E-05 804 0.105E-02 23 F= -.14286141E+04 E0= -.14286310E+04 d E =-.115092E-02 curvature: -1.39 expect dE=-0.607E-02 dE for cont linesearch -0.852E-06 trial: gam= 1.29729 g(F)= 0.437E-02 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.172E+00) search vector abs. value= 0.394E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861457949E+04 -0.44026E-03 -0.12003E-01 890 0.583E-01 0.727E-02 DAV: 2 -0.142861479204E+04 -0.21255E-03 -0.26335E-03 988 0.771E-02 0.473E-02 DAV: 3 -0.142861477708E+04 0.14963E-04 -0.64689E-05 1044 0.166E-02 0.289E-02 DAV: 4 -0.142861477448E+04 0.26009E-05 -0.34328E-05 828 0.124E-02 24 F= -.14286148E+04 E0= -.14286317E+04 d E =-.641533E-03 trial-energy change: -0.000642 1 .order -0.000628 -0.000776 -0.000480 step: 0.4502(harm= 0.4502) dis= 0.00335 next Energy= -1428.615149 (dE=-0.102E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861477152E+04 0.55552E-05 -0.31262E-01 890 0.940E-01 0.124E-01 DAV: 2 -0.142861529763E+04 -0.52611E-03 -0.66954E-03 1004 0.123E-01 0.788E-02 DAV: 3 -0.142861526257E+04 0.35066E-04 -0.17320E-04 1052 0.270E-02 0.473E-02 DAV: 4 -0.142861525999E+04 0.25765E-05 -0.91271E-05 996 0.200E-02 25 F= -.14286153E+04 E0= -.14286321E+04 d E =-.112704E-02 curvature: -1.97 expect dE=-0.701E-02 dE for cont linesearch -0.213E-05 trial: gam= 0.66387 g(F)= 0.357E-02 g(S)= 0.000E+00 ort = 0.207E-03 (trialstep = 0.228E+00) search vector abs. value= 0.212E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861581053E+04 -0.54797E-03 -0.10730E-01 890 0.551E-01 0.750E-02 DAV: 2 -0.142861598538E+04 -0.17484E-03 -0.23036E-03 1036 0.728E-02 0.474E-02 DAV: 3 -0.142861597305E+04 0.12326E-04 -0.66090E-05 1052 0.161E-02 0.281E-02 DAV: 4 -0.142861597261E+04 0.43689E-06 -0.33148E-05 788 0.120E-02 26 F= -.14286160E+04 E0= -.14286329E+04 d E =-.712624E-03 trial-energy change: -0.000713 1 .order -0.000674 -0.000843 -0.000506 step: 0.5697(harm= 0.5697) dis= 0.00357 next Energy= -1428.616315 (dE=-0.105E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861602040E+04 -0.47351E-04 -0.24229E-01 890 0.828E-01 0.110E-01 DAV: 2 -0.142861641791E+04 -0.39751E-03 -0.51692E-03 1028 0.109E-01 0.702E-02 DAV: 3 -0.142861638850E+04 0.29418E-04 -0.14266E-04 1060 0.236E-02 0.416E-02 DAV: 4 -0.142861638646E+04 0.20386E-05 -0.75651E-05 988 0.179E-02 27 F= -.14286164E+04 E0= -.14286333E+04 d E =-.112647E-02 curvature: -1.63 expect dE=-0.639E-02 dE for cont linesearch -0.292E-05 trial: gam= 1.25446 g(F)= 0.392E-02 g(S)= 0.000E+00 ort =-0.195E-03 (trialstep = 0.171E+00) search vector abs. value= 0.368E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861679324E+04 -0.40475E-03 -0.10121E-01 890 0.535E-01 0.713E-02 DAV: 2 -0.142861696032E+04 -0.16708E-03 -0.21275E-03 996 0.694E-02 0.456E-02 DAV: 3 -0.142861695017E+04 0.10148E-04 -0.58661E-05 1044 0.154E-02 0.272E-02 DAV: 4 -0.142861695032E+04 -0.14741E-06 -0.28791E-05 764 0.114E-02 28 F= -.14286170E+04 E0= -.14286339E+04 d E =-.563864E-03 trial-energy change: -0.000564 1 .order -0.000525 -0.000626 -0.000424 step: 0.5286(harm= 0.5286) dis= 0.00458 next Energy= -1428.617357 (dE=-0.970E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861671198E+04 0.23819E-03 -0.44439E-01 890 0.112E+00 0.145E-01 DAV: 2 -0.142861743821E+04 -0.72623E-03 -0.92373E-03 988 0.144E-01 0.945E-02 DAV: 3 -0.142861739059E+04 0.47625E-04 -0.25529E-04 1076 0.312E-02 0.557E-02 DAV: 4 -0.142861738831E+04 0.22757E-05 -0.11995E-04 1020 0.228E-02 0.177E-02 DAV: 5 -0.142861738734E+04 0.96599E-06 -0.21738E-05 676 0.105E-02 29 F= -.14286174E+04 E0= -.14286343E+04 d E =-.100089E-02 curvature: -2.65 expect dE=-0.118E-01 dE for cont linesearch -0.616E-05 trial: gam= 1.09413 g(F)= 0.446E-02 g(S)= 0.000E+00 ort =-0.292E-03 (trialstep = 0.186E+00) search vector abs. value= 0.479E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861777388E+04 -0.38557E-03 -0.15956E-01 890 0.670E-01 0.869E-02 DAV: 2 -0.142861804386E+04 -0.26998E-03 -0.33455E-03 988 0.860E-02 0.554E-02 DAV: 3 -0.142861802829E+04 0.15577E-04 -0.83761E-05 1068 0.186E-02 0.329E-02 DAV: 4 -0.142861802836E+04 -0.71734E-07 -0.39542E-05 908 0.137E-02 30 F= -.14286180E+04 E0= -.14286349E+04 d E =-.641013E-03 trial-energy change: -0.000641 1 .order -0.000610 -0.000771 -0.000448 step: 0.4449(harm= 0.4449) dis= 0.00450 next Energy= -1428.618309 (dE=-0.921E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861795004E+04 0.78244E-04 -0.30808E-01 890 0.931E-01 0.122E-01 DAV: 2 -0.142861845505E+04 -0.50501E-03 -0.63901E-03 988 0.119E-01 0.775E-02 DAV: 3 -0.142861842473E+04 0.30319E-04 -0.16833E-04 1068 0.260E-02 0.459E-02 DAV: 4 -0.142861842421E+04 0.52094E-06 -0.75379E-05 1028 0.190E-02 31 F= -.14286184E+04 E0= -.14286353E+04 d E =-.103687E-02 curvature: -2.57 expect dE=-0.796E-02 dE for cont linesearch -0.591E-06 trial: gam= 0.49638 g(F)= 0.309E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.238E+00) search vector abs. value= 0.150E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861890208E+04 -0.47734E-03 -0.85142E-02 890 0.492E-01 0.663E-02 DAV: 2 -0.142861904542E+04 -0.14335E-03 -0.18322E-03 1020 0.647E-02 0.419E-02 DAV: 3 -0.142861903516E+04 0.10262E-04 -0.55781E-05 1020 0.143E-02 0.243E-02 DAV: 4 -0.142861903426E+04 0.90030E-06 -0.21687E-05 620 0.104E-02 32 F= -.14286190E+04 E0= -.14286359E+04 d E =-.610051E-03 trial-energy change: -0.000610 1 .order -0.000580 -0.000748 -0.000412 step: 0.5292(harm= 0.5292) dis= 0.00285 next Energy= -1428.619256 (dE=-0.832E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861911083E+04 -0.75671E-04 -0.12757E-01 890 0.602E-01 0.792E-02 DAV: 2 -0.142861932512E+04 -0.21429E-03 -0.27292E-03 1020 0.787E-02 0.504E-02 DAV: 3 -0.142861930881E+04 0.16310E-04 -0.79260E-05 1068 0.170E-02 0.294E-02 DAV: 4 -0.142861930701E+04 0.18035E-05 -0.33602E-05 788 0.125E-02 33 F= -.14286193E+04 E0= -.14286361E+04 d E =-.882795E-03 curvature: -1.26 expect dE=-0.369E-02 dE for cont linesearch -0.976E-06 trial: gam= 1.05536 g(F)= 0.292E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.229E+00) search vector abs. value= 0.194E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861964249E+04 -0.33368E-03 -0.10158E-01 890 0.537E-01 0.711E-02 DAV: 2 -0.142861981612E+04 -0.17363E-03 -0.21948E-03 1020 0.705E-02 0.462E-02 DAV: 3 -0.142861980223E+04 0.13887E-04 -0.61344E-05 1028 0.165E-02 0.280E-02 DAV: 4 -0.142861980126E+04 0.97742E-06 -0.32820E-05 812 0.124E-02 34 F= -.14286198E+04 E0= -.14286366E+04 d E =-.494252E-03 trial-energy change: -0.000494 1 .order -0.000467 -0.000643 -0.000291 step: 0.4189(harm= 0.4189) dis= 0.00232 next Energy= -1428.619895 (dE=-0.588E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861982991E+04 -0.27671E-04 -0.69722E-02 890 0.445E-01 0.602E-02 DAV: 2 -0.142861994823E+04 -0.11833E-03 -0.15057E-03 1020 0.588E-02 0.386E-02 DAV: 3 -0.142861993906E+04 0.91699E-05 -0.43347E-05 964 0.139E-02 35 F= -.14286199E+04 E0= -.14286367E+04 d E =-.632058E-03 curvature: -1.45 expect dE=-0.324E-02 dE for cont linesearch -0.859E-06 trial: gam= 0.68082 g(F)= 0.224E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.267E+00) search vector abs. value= 0.114E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862029163E+04 -0.34339E-03 -0.79439E-02 890 0.474E-01 0.652E-02 DAV: 2 -0.142862041804E+04 -0.12641E-03 -0.16440E-03 1012 0.609E-02 0.427E-02 DAV: 3 -0.142862040800E+04 0.10039E-04 -0.48790E-05 948 0.141E-02 0.246E-02 DAV: 4 -0.142862040794E+04 0.62028E-07 -0.21604E-05 636 0.103E-02 36 F= -.14286204E+04 E0= -.14286372E+04 d E =-.468874E-03 trial-energy change: -0.000469 1 .order -0.000462 -0.000617 -0.000307 step: 0.5311(harm= 0.5311) dis= 0.00191 next Energy= -1428.620553 (dE=-0.614E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862045754E+04 -0.49537E-04 -0.78358E-02 890 0.470E-01 0.626E-02 DAV: 2 -0.142862059035E+04 -0.13281E-03 -0.16783E-03 1012 0.621E-02 0.408E-02 DAV: 3 -0.142862058035E+04 0.99989E-05 -0.46956E-05 948 0.145E-02 37 F= -.14286206E+04 E0= -.14286373E+04 d E =-.641285E-03 curvature: -1.31 expect dE=-0.290E-02 dE for cont linesearch -0.176E-05 trial: gam= 0.98333 g(F)= 0.222E-02 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.270E+00) search vector abs. value= 0.135E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862092537E+04 -0.33502E-03 -0.96514E-02 890 0.521E-01 0.713E-02 DAV: 2 -0.142862107297E+04 -0.14760E-03 -0.19479E-03 1004 0.664E-02 0.459E-02 DAV: 3 -0.142862106310E+04 0.98757E-05 -0.63581E-05 1036 0.149E-02 38 F= -.14286211E+04 E0= -.14286378E+04 d E =-.482748E-03 trial-energy change: -0.000483 1 .order -0.000476 -0.000632 -0.000320 step: 0.5470(harm= 0.5470) dis= 0.00212 next Energy= -1428.621220 (dE=-0.640E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862109253E+04 -0.19555E-04 -0.10099E-01 890 0.532E-01 0.721E-02 DAV: 2 -0.142862124786E+04 -0.15533E-03 -0.20154E-03 1004 0.671E-02 0.462E-02 DAV: 3 -0.142862123795E+04 0.99066E-05 -0.63493E-05 1004 0.147E-02 39 F= -.14286212E+04 E0= -.14286379E+04 d E =-.657600E-03 curvature: -1.57 expect dE=-0.333E-02 dE for cont linesearch -0.616E-08 trial: gam= 0.98272 g(F)= 0.212E-02 g(S)= 0.000E+00 ort = 0.726E-05 (trialstep = 0.290E+00) search vector abs. value= 0.151E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862151697E+04 -0.26912E-03 -0.12499E-01 890 0.593E-01 0.786E-02 DAV: 2 -0.142862171972E+04 -0.20275E-03 -0.25715E-03 1004 0.749E-02 0.508E-02 DAV: 3 -0.142862170762E+04 0.12107E-04 -0.72732E-05 1052 0.160E-02 0.288E-02 DAV: 4 -0.142862170767E+04 -0.53144E-07 -0.27539E-05 764 0.112E-02 40 F= -.14286217E+04 E0= -.14286384E+04 d E =-.469720E-03 trial-energy change: -0.000470 1 .order -0.000442 -0.000615 -0.000268 step: 0.5137(harm= 0.5137) dis= 0.00217 next Energy= -1428.621783 (dE=-0.545E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862172450E+04 -0.16888E-04 -0.75505E-02 890 0.461E-01 0.598E-02 DAV: 2 -0.142862185501E+04 -0.13051E-03 -0.16096E-03 1004 0.594E-02 0.384E-02 DAV: 3 -0.142862184729E+04 0.77252E-05 -0.40059E-05 908 0.126E-02 41 F= -.14286218E+04 E0= -.14286385E+04 d E =-.609341E-03 curvature: -1.83 expect dE=-0.382E-02 dE for cont linesearch -0.381E-05 trial: gam= 0.88697 g(F)= 0.209E-02 g(S)= 0.000E+00 ort = 0.177E-03 (trialstep = 0.335E+00) search vector abs. value= 0.143E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862213064E+04 -0.27562E-03 -0.16637E-01 890 0.685E-01 0.901E-02 DAV: 2 -0.142862241044E+04 -0.27980E-03 -0.35156E-03 996 0.876E-02 0.579E-02 DAV: 3 -0.142862239226E+04 0.18187E-04 -0.97829E-05 1060 0.190E-02 0.333E-02 DAV: 4 -0.142862239122E+04 0.10340E-05 -0.38838E-05 908 0.135E-02 42 F= -.14286224E+04 E0= -.14286390E+04 d E =-.543933E-03 trial-energy change: -0.000544 1 .order -0.000516 -0.000751 -0.000281 step: 0.5346(harm= 0.5346) dis= 0.00209 next Energy= -1428.622448 (dE=-0.600E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862241104E+04 -0.18784E-04 -0.60054E-02 890 0.411E-01 0.550E-02 DAV: 2 -0.142862251659E+04 -0.10555E-03 -0.13106E-03 996 0.538E-02 0.346E-02 DAV: 3 -0.142862250995E+04 0.66321E-05 -0.34503E-05 868 0.120E-02 43 F= -.14286225E+04 E0= -.14286391E+04 d E =-.662666E-03 curvature: -1.70 expect dE=-0.341E-02 dE for cont linesearch -0.605E-05 trial: gam= 0.96846 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.225E-03 (trialstep = 0.338E+00) search vector abs. value= 0.159E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862270996E+04 -0.19338E-03 -0.19504E-01 890 0.741E-01 0.966E-02 DAV: 2 -0.142862303531E+04 -0.32534E-03 -0.41085E-03 988 0.946E-02 0.624E-02 DAV: 3 -0.142862301377E+04 0.21536E-04 -0.11728E-04 1076 0.206E-02 0.356E-02 DAV: 4 -0.142862301243E+04 0.13466E-05 -0.43660E-05 916 0.148E-02 44 F= -.14286230E+04 E0= -.14286395E+04 d E =-.502471E-03 trial-energy change: -0.000502 1 .order -0.000472 -0.000751 -0.000193 step: 0.4550(harm= 0.4550) dis= 0.00182 next Energy= -1428.623016 (dE=-0.506E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862303039E+04 -0.16616E-04 -0.23732E-02 890 0.258E-01 0.351E-02 DAV: 2 -0.142862307160E+04 -0.41211E-04 -0.51692E-04 1004 0.337E-02 0.217E-02 DAV: 3 -0.142862306892E+04 0.26828E-05 -0.12422E-05 628 0.757E-03 45 F= -.14286231E+04 E0= -.14286395E+04 d E =-.558962E-03 curvature: -1.62 expect dE=-0.257E-02 dE for cont linesearch -0.694E-05 trial: gam= 0.77848 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.260E-03 (trialstep = 0.361E+00) search vector abs. value= 0.116E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862328527E+04 -0.21367E-03 -0.16346E-01 890 0.677E-01 0.873E-02 DAV: 2 -0.142862356132E+04 -0.27605E-03 -0.34751E-03 1004 0.872E-02 0.561E-02 DAV: 3 -0.142862354337E+04 0.17950E-04 -0.94183E-05 1060 0.186E-02 0.328E-02 DAV: 4 -0.142862354321E+04 0.15670E-06 -0.42502E-05 916 0.136E-02 46 F= -.14286235E+04 E0= -.14286400E+04 d E =-.474294E-03 trial-energy change: -0.000474 1 .order -0.000443 -0.000644 -0.000241 step: 0.5778(harm= 0.5778) dis= 0.00212 next Energy= -1428.623584 (dE=-0.515E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862356939E+04 -0.26018E-04 -0.59249E-02 890 0.407E-01 0.539E-02 DAV: 2 -0.142862367308E+04 -0.10370E-03 -0.12917E-03 1004 0.534E-02 0.339E-02 DAV: 3 -0.142862366670E+04 0.63830E-05 -0.32169E-05 820 0.116E-02 47 F= -.14286237E+04 E0= -.14286401E+04 d E =-.597783E-03 curvature: -1.88 expect dE=-0.322E-02 dE for cont linesearch -0.143E-04 trial: gam= 1.02555 g(F)= 0.171E-02 g(S)= 0.000E+00 ort = 0.297E-03 (trialstep = 0.323E+00) search vector abs. value= 0.145E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862388581E+04 -0.21273E-03 -0.16106E-01 890 0.671E-01 0.886E-02 DAV: 2 -0.142862415370E+04 -0.26788E-03 -0.34198E-03 988 0.864E-02 0.570E-02 DAV: 3 -0.142862413552E+04 0.18174E-04 -0.94117E-05 1060 0.186E-02 0.330E-02 DAV: 4 -0.142862413607E+04 -0.54152E-06 -0.44260E-05 924 0.138E-02 48 F= -.14286241E+04 E0= -.14286406E+04 d E =-.469365E-03 trial-energy change: -0.000469 1 .order -0.000435 -0.000652 -0.000217 step: 0.4839(harm= 0.4839) dis= 0.00203 next Energy= -1428.624155 (dE=-0.488E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862416143E+04 -0.25909E-04 -0.40362E-02 890 0.335E-01 0.451E-02 DAV: 2 -0.142862423282E+04 -0.71390E-04 -0.89118E-04 996 0.443E-02 0.283E-02 DAV: 3 -0.142862422835E+04 0.44698E-05 -0.20759E-05 716 0.953E-03 49 F= -.14286242E+04 E0= -.14286407E+04 d E =-.561653E-03 curvature: -1.74 expect dE=-0.274E-02 dE for cont linesearch -0.117E-04 trial: gam= 0.93945 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.312E-03 (trialstep = 0.344E+00) search vector abs. value= 0.150E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862435520E+04 -0.12238E-03 -0.18793E-01 890 0.724E-01 0.925E-02 DAV: 2 -0.142862467602E+04 -0.32082E-03 -0.40070E-03 996 0.929E-02 0.612E-02 DAV: 3 -0.142862465360E+04 0.22414E-04 -0.10433E-04 1060 0.196E-02 0.353E-02 DAV: 4 -0.142862465307E+04 0.53928E-06 -0.46479E-05 924 0.139E-02 50 F= -.14286247E+04 E0= -.14286411E+04 d E =-.424712E-03 trial-energy change: -0.000425 1 .order -0.000387 -0.000643 -0.000131 step: 0.4329(harm= 0.4329) dis= 0.00181 next Energy= -1428.624633 (dE=-0.404E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862466937E+04 -0.15762E-04 -0.12600E-02 890 0.187E-01 0.252E-02 DAV: 2 -0.142862469257E+04 -0.23206E-04 -0.27950E-04 1004 0.247E-02 0.160E-02 DAV: 3 -0.142862469113E+04 0.14378E-05 -0.56947E-06 540 0.538E-03 51 F= -.14286247E+04 E0= -.14286411E+04 d E =-.462781E-03 curvature: -1.74 expect dE=-0.220E-02 dE for cont linesearch -0.921E-05 ZBRENT: increasing intervall opt : 0.6096 next Energy= -1428.624723 (dE=-0.495E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862460282E+04 0.89749E-04 -0.49416E-02 890 0.371E-01 0.476E-02 DAV: 2 -0.142862468684E+04 -0.84019E-04 -0.10478E-03 996 0.475E-02 0.314E-02 DAV: 3 -0.142862468080E+04 0.60398E-05 -0.24630E-05 780 0.100E-02 52 F= -.14286247E+04 E0= -.14286410E+04 d E =-.452449E-03 curvature: -6.08 expect dE=-0.166E-01 dE for cont linesearch -0.566E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5089 next Energy= -1428.624702 (dE=-0.473E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862467274E+04 0.14105E-04 -0.16536E-02 890 0.215E-01 0.249E-02 DAV: 2 -0.142862470432E+04 -0.31583E-04 -0.38899E-04 964 0.290E-02 0.174E-02 DAV: 3 -0.142862470150E+04 0.28169E-05 -0.76482E-06 556 0.585E-03 53 F= -.14286247E+04 E0= -.14286411E+04 d E =-.473150E-03 curvature: -1.15 expect dE=-0.214E-02 dE for cont linesearch -0.686E-07 trial: gam= 1.36251 g(F)= 0.186E-02 g(S)= 0.000E+00 ort =-0.299E-04 (trialstep = 0.191E+00) search vector abs. value= 0.296E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862480445E+04 -0.10013E-03 -0.11543E-01 890 0.564E-01 0.680E-02 DAV: 2 -0.142862500814E+04 -0.20369E-03 -0.24653E-03 964 0.720E-02 0.453E-02 DAV: 3 -0.142862499478E+04 0.13353E-04 -0.52820E-05 996 0.139E-02 0.265E-02 DAV: 4 -0.142862499409E+04 0.68871E-06 -0.26575E-05 772 0.107E-02 54 F= -.14286250E+04 E0= -.14286413E+04 d E =-.292591E-03 trial-energy change: -0.000293 1 .order -0.000271 -0.000347 -0.000195 step: 0.4371(harm= 0.4371) dis= 0.00271 next Energy= -1428.625099 (dE=-0.397E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862489971E+04 0.95072E-04 -0.19107E-01 890 0.725E-01 0.903E-02 DAV: 2 -0.142862523076E+04 -0.33105E-03 -0.40202E-03 980 0.920E-02 0.591E-02 DAV: 3 -0.142862521052E+04 0.20242E-04 -0.88042E-05 1068 0.181E-02 0.342E-02 DAV: 4 -0.142862521111E+04 -0.59278E-06 -0.43188E-05 916 0.133E-02 55 F= -.14286252E+04 E0= -.14286415E+04 d E =-.509610E-03 curvature: -3.56 expect dE=-0.637E-02 dE for cont linesearch -0.512E-05 trial: gam= 0.41860 g(F)= 0.179E-02 g(S)= 0.000E+00 ort = 0.206E-03 (trialstep = 0.240E+00) search vector abs. value= 0.715E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862547831E+04 -0.26779E-03 -0.46960E-02 890 0.365E-01 0.475E-02 DAV: 2 -0.142862556518E+04 -0.86872E-04 -0.10886E-03 1020 0.496E-02 0.313E-02 DAV: 3 -0.142862555809E+04 0.70933E-05 -0.31725E-05 828 0.110E-02 56 F= -.14286256E+04 E0= -.14286419E+04 d E =-.346974E-03 trial-energy change: -0.000347 1 .order -0.000332 -0.000451 -0.000213 step: 0.4542(harm= 0.4542) dis= 0.00134 next Energy= -1428.625638 (dE=-0.427E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862557775E+04 -0.12568E-04 -0.36430E-02 890 0.322E-01 0.443E-02 DAV: 2 -0.142862563809E+04 -0.60341E-04 -0.79662E-04 1020 0.426E-02 0.291E-02 DAV: 3 -0.142862563262E+04 0.54701E-05 -0.26087E-05 772 0.988E-03 57 F= -.14286256E+04 E0= -.14286420E+04 d E =-.421506E-03 curvature: -0.86 expect dE=-0.141E-02 dE for cont linesearch -0.255E-05 trial: gam= 1.16936 g(F)= 0.163E-02 g(S)= 0.000E+00 ort =-0.145E-03 (trialstep = 0.183E+00) search vector abs. value= 0.111E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862577536E+04 -0.13727E-03 -0.41139E-02 890 0.340E-01 0.443E-02 DAV: 2 -0.142862584357E+04 -0.68205E-04 -0.86714E-04 1012 0.438E-02 0.290E-02 DAV: 3 -0.142862583847E+04 0.50933E-05 -0.22765E-05 772 0.957E-03 58 F= -.14286258E+04 E0= -.14286422E+04 d E =-.205853E-03 trial-energy change: -0.000206 1 .order -0.000207 -0.000267 -0.000147 step: 0.4047(harm= 0.4047) dis= 0.00153 next Energy= -1428.625929 (dE=-0.296E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862582825E+04 0.15319E-04 -0.60510E-02 890 0.412E-01 0.535E-02 DAV: 2 -0.142862592801E+04 -0.99760E-04 -0.12683E-03 1012 0.529E-02 0.350E-02 DAV: 3 -0.142862592072E+04 0.72872E-05 -0.34723E-05 868 0.115E-02 59 F= -.14286259E+04 E0= -.14286423E+04 d E =-.288100E-03 curvature: -1.53 expect dE=-0.262E-02 dE for cont linesearch -0.226E-06 trial: gam= 0.65884 g(F)= 0.171E-02 g(S)= 0.000E+00 ort =-0.404E-04 (trialstep = 0.227E+00) search vector abs. value= 0.646E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862614880E+04 -0.22080E-03 -0.37780E-02 890 0.325E-01 0.428E-02 DAV: 2 -0.142862621028E+04 -0.61481E-04 -0.80469E-04 1028 0.427E-02 0.285E-02 DAV: 3 -0.142862620488E+04 0.54095E-05 -0.23261E-05 740 0.969E-03 60 F= -.14286262E+04 E0= -.14286426E+04 d E =-.284156E-03 trial-energy change: -0.000284 1 .order -0.000285 -0.000383 -0.000186 step: 0.4432(harm= 0.4432) dis= 0.00124 next Energy= -1428.626294 (dE=-0.373E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862623434E+04 -0.24050E-04 -0.34060E-02 890 0.309E-01 0.408E-02 DAV: 2 -0.142862628963E+04 -0.55299E-04 -0.71774E-04 1036 0.401E-02 0.271E-02 DAV: 3 -0.142862628466E+04 0.49761E-05 -0.19395E-05 708 0.888E-03 61 F= -.14286263E+04 E0= -.14286426E+04 d E =-.363939E-03 curvature: -0.85 expect dE=-0.123E-02 dE for cont linesearch -0.222E-06 trial: gam= 0.88222 g(F)= 0.144E-02 g(S)= 0.000E+00 ort =-0.411E-04 (trialstep = 0.270E+00) search vector abs. value= 0.640E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862647057E+04 -0.18094E-03 -0.54348E-02 890 0.389E-01 0.508E-02 DAV: 2 -0.142862656680E+04 -0.96229E-04 -0.12030E-03 996 0.514E-02 0.333E-02 DAV: 3 -0.142862655897E+04 0.78319E-05 -0.32940E-05 852 0.115E-02 62 F= -.14286266E+04 E0= -.14286428E+04 d E =-.274312E-03 trial-energy change: -0.000274 1 .order -0.000276 -0.000381 -0.000171 step: 0.4904(harm= 0.4904) dis= 0.00136 next Energy= -1428.626630 (dE=-0.345E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862656624E+04 0.56746E-06 -0.35686E-02 890 0.315E-01 0.433E-02 DAV: 2 -0.142862662603E+04 -0.59794E-04 -0.76358E-04 1012 0.409E-02 0.281E-02 DAV: 3 -0.142862662104E+04 0.49932E-05 -0.21263E-05 756 0.919E-03 63 F= -.14286266E+04 E0= -.14286429E+04 d E =-.336378E-03 curvature: -1.11 expect dE=-0.172E-02 dE for cont linesearch -0.166E-06 trial: gam= 1.03217 g(F)= 0.154E-02 g(S)= 0.000E+00 ort =-0.309E-04 (trialstep = 0.243E+00) search vector abs. value= 0.830E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862679872E+04 -0.17269E-03 -0.56717E-02 890 0.398E-01 0.515E-02 DAV: 2 -0.142862689728E+04 -0.98565E-04 -0.12385E-03 1012 0.525E-02 0.341E-02 DAV: 3 -0.142862688979E+04 0.74956E-05 -0.31635E-05 836 0.114E-02 64 F= -.14286269E+04 E0= -.14286432E+04 d E =-.268753E-03 trial-energy change: -0.000269 1 .order -0.000270 -0.000366 -0.000175 step: 0.4639(harm= 0.4639) dis= 0.00132 next Energy= -1428.626971 (dE=-0.350E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862688655E+04 0.10736E-04 -0.46884E-02 890 0.362E-01 0.483E-02 DAV: 2 -0.142862696428E+04 -0.77734E-04 -0.99583E-04 1020 0.470E-02 0.319E-02 DAV: 3 -0.142862695829E+04 0.59919E-05 -0.26125E-05 780 0.103E-02 65 F= -.14286270E+04 E0= -.14286433E+04 d E =-.337254E-03 curvature: -1.28 expect dE=-0.207E-02 dE for cont linesearch -0.241E-06 trial: gam= 1.03086 g(F)= 0.162E-02 g(S)= 0.000E+00 ort =-0.396E-04 (trialstep = 0.230E+00) search vector abs. value= 0.104E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862714069E+04 -0.17640E-03 -0.64169E-02 890 0.423E-01 0.547E-02 DAV: 2 -0.142862724925E+04 -0.10856E-03 -0.13760E-03 996 0.556E-02 0.357E-02 DAV: 3 -0.142862724190E+04 0.73491E-05 -0.36490E-05 884 0.122E-02 66 F= -.14286272E+04 E0= -.14286436E+04 d E =-.283611E-03 trial-energy change: -0.000284 1 .order -0.000287 -0.000363 -0.000210 step: 0.5445(harm= 0.5445) dis= 0.00180 next Energy= -1428.627389 (dE=-0.430E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862718446E+04 0.64788E-04 -0.12048E-01 890 0.580E-01 0.760E-02 DAV: 2 -0.142862738672E+04 -0.20226E-03 -0.25740E-03 996 0.757E-02 0.498E-02 DAV: 3 -0.142862737276E+04 0.13964E-04 -0.68979E-05 1044 0.162E-02 0.289E-02 DAV: 4 -0.142862737365E+04 -0.89227E-06 -0.29588E-05 780 0.118E-02 67 F= -.14286274E+04 E0= -.14286437E+04 d E =-.415362E-03 curvature: -1.78 expect dE=-0.387E-02 dE for cont linesearch -0.398E-05 trial: gam= 1.31520 g(F)= 0.217E-02 g(S)= 0.000E+00 ort =-0.152E-03 (trialstep = 0.154E+00) search vector abs. value= 0.197E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862755073E+04 -0.17797E-03 -0.55081E-02 890 0.390E-01 0.503E-02 DAV: 2 -0.142862764968E+04 -0.98952E-04 -0.12162E-03 988 0.514E-02 0.323E-02 DAV: 3 -0.142862764336E+04 0.63173E-05 -0.26765E-05 820 0.105E-02 68 F= -.14286276E+04 E0= -.14286440E+04 d E =-.269710E-03 trial-energy change: -0.000270 1 .order -0.000262 -0.000303 -0.000221 step: 0.5646(harm= 0.5646) dis= 0.00250 next Energy= -1428.627930 (dE=-0.556E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862721067E+04 0.43901E-03 -0.38878E-01 890 0.104E+00 0.132E-01 DAV: 2 -0.142862788401E+04 -0.67333E-03 -0.84064E-03 988 0.135E-01 0.859E-02 DAV: 3 -0.142862783736E+04 0.46646E-04 -0.20244E-04 1076 0.273E-02 0.495E-02 DAV: 4 -0.142862783599E+04 0.13738E-05 -0.93207E-05 1020 0.204E-02 69 F= -.14286278E+04 E0= -.14286441E+04 d E =-.462333E-03 curvature: -2.82 expect dE=-0.985E-02 dE for cont linesearch -0.908E-04 ZBRENT: interpolating opt : 0.4179 next Energy= -1428.627894 (dE=-0.521E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862777867E+04 0.58687E-04 -0.49445E-02 890 0.370E-01 0.437E-02 DAV: 2 -0.142862786412E+04 -0.85445E-04 -0.10888E-03 972 0.484E-02 0.301E-02 DAV: 3 -0.142862785626E+04 0.78526E-05 -0.23524E-05 788 0.942E-03 70 F= -.14286279E+04 E0= -.14286441E+04 d E =-.482612E-03 curvature: -1.81 expect dE=-0.353E-02 dE for cont linesearch -0.307E-05 trial: gam= 0.75960 g(F)= 0.195E-02 g(S)= 0.000E+00 ort = 0.183E-03 (trialstep = 0.207E+00) search vector abs. value= 0.136E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862807352E+04 -0.20940E-03 -0.68751E-02 890 0.438E-01 0.526E-02 DAV: 2 -0.142862819975E+04 -0.12623E-03 -0.15586E-03 1004 0.587E-02 0.357E-02 DAV: 3 -0.142862818937E+04 0.10379E-04 -0.37144E-05 908 0.121E-02 0.215E-02 DAV: 4 -0.142862818756E+04 0.18104E-05 -0.18230E-05 588 0.932E-03 71 F= -.14286282E+04 E0= -.14286445E+04 d E =-.331294E-03 trial-energy change: -0.000331 1 .order -0.000327 -0.000431 -0.000222 step: 0.4270(harm= 0.4270) dis= 0.00146 next Energy= -1428.628301 (dE=-0.445E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862820380E+04 -0.14430E-04 -0.77157E-02 890 0.463E-01 0.588E-02 DAV: 2 -0.142862833890E+04 -0.13510E-03 -0.16820E-03 1012 0.611E-02 0.387E-02 DAV: 3 -0.142862832897E+04 0.99305E-05 -0.42825E-05 940 0.129E-02 72 F= -.14286283E+04 E0= -.14286446E+04 d E =-.472705E-03 curvature: -1.39 expect dE=-0.198E-02 dE for cont linesearch -0.174E-05 trial: gam= 0.80068 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.251E+00) search vector abs. value= 0.103E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862851315E+04 -0.17425E-03 -0.74000E-02 890 0.453E-01 0.599E-02 DAV: 2 -0.142862862972E+04 -0.11657E-03 -0.15204E-03 1020 0.589E-02 0.396E-02 DAV: 3 -0.142862862033E+04 0.93918E-05 -0.44379E-05 964 0.138E-02 73 F= -.14286286E+04 E0= -.14286449E+04 d E =-.291360E-03 trial-energy change: -0.000291 1 .order -0.000293 -0.000383 -0.000204 step: 0.5365(harm= 0.5365) dis= 0.00152 next Energy= -1428.628738 (dE=-0.409E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862857869E+04 0.51027E-04 -0.95818E-02 890 0.516E-01 0.679E-02 DAV: 2 -0.142862873230E+04 -0.15361E-03 -0.19649E-03 1020 0.659E-02 0.450E-02 DAV: 3 -0.142862872024E+04 0.12061E-04 -0.51663E-05 972 0.144E-02 0.256E-02 DAV: 4 -0.142862872064E+04 -0.40146E-06 -0.23902E-05 708 0.107E-02 74 F= -.14286287E+04 E0= -.14286450E+04 d E =-.391670E-03 curvature: -1.82 expect dE=-0.362E-02 dE for cont linesearch -0.521E-05 trial: gam= 1.55509 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.172E-03 (trialstep = 0.120E+00) search vector abs. value= 0.264E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862885151E+04 -0.13127E-03 -0.43003E-02 890 0.344E-01 0.440E-02 DAV: 2 -0.142862892566E+04 -0.74150E-04 -0.90883E-04 956 0.446E-02 0.284E-02 DAV: 3 -0.142862892102E+04 0.46357E-05 -0.19711E-05 772 0.928E-03 75 F= -.14286289E+04 E0= -.14286452E+04 d E =-.200383E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000200 1 .order -0.000194 -0.000207 -0.000181 step: 0.4814(harm= 0.9485) dis= 0.00220 next Energy= -1428.629537 (dE=-0.817E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862865464E+04 0.27102E-03 -0.38421E-01 890 0.103E+00 0.129E-01 DAV: 2 -0.142862929307E+04 -0.63844E-03 -0.79511E-03 956 0.131E-01 0.849E-02 DAV: 3 -0.142862924951E+04 0.43559E-04 -0.18743E-04 1084 0.267E-02 0.491E-02 DAV: 4 -0.142862925094E+04 -0.14278E-05 -0.95050E-05 1028 0.201E-02 76 F= -.14286293E+04 E0= -.14286456E+04 d E =-.530301E-03 curvature: -4.97 expect dE=-0.139E-01 dE for cont linesearch -0.261E-05 trial: gam= 0.94802 g(F)= 0.281E-02 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.193E+00) search vector abs. value= 0.264E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862952846E+04 -0.27895E-03 -0.10761E-01 890 0.548E-01 0.716E-02 DAV: 2 -0.142862971720E+04 -0.18874E-03 -0.23743E-03 1004 0.732E-02 0.471E-02 DAV: 3 -0.142862970402E+04 0.13185E-04 -0.62315E-05 1028 0.160E-02 0.283E-02 DAV: 4 -0.142862970408E+04 -0.65615E-07 -0.30030E-05 788 0.116E-02 77 F= -.14286297E+04 E0= -.14286460E+04 d E =-.453144E-03 trial-energy change: -0.000453 1 .order -0.000402 -0.000519 -0.000285 step: 0.2742(harm= 0.4262) dis= 0.00121 next Energy= -1428.629768 (dE=-0.517E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862978006E+04 -0.76037E-04 -0.19276E-02 890 0.232E-01 0.314E-02 DAV: 2 -0.142862981343E+04 -0.33374E-04 -0.42361E-04 1004 0.313E-02 0.203E-02 DAV: 3 -0.142862981109E+04 0.23426E-05 -0.10472E-05 580 0.712E-03 78 F= -.14286298E+04 E0= -.14286461E+04 d E =-.560147E-03 curvature: -1.20 expect dE=-0.104E-02 dE for cont linesearch -0.515E-04 ZBRENT: increasing intervall opt : 0.4375 next Energy= -1428.629917 (dE=-0.666E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862975949E+04 0.53944E-04 -0.76305E-02 890 0.462E-01 0.601E-02 DAV: 2 -0.142862988633E+04 -0.12685E-03 -0.16284E-03 1004 0.605E-02 0.401E-02 DAV: 3 -0.142862987654E+04 0.97901E-05 -0.42602E-05 916 0.130E-02 79 F= -.14286299E+04 E0= -.14286461E+04 d E =-.625604E-03 curvature: -2.46 expect dE=-0.524E-02 dE for cont linesearch -0.330E-05 trial: gam= 1.04042 g(F)= 0.213E-02 g(S)= 0.000E+00 ort =-0.188E-03 (trialstep = 0.210E+00) search vector abs. value= 0.303E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142862999700E+04 -0.11066E-03 -0.14332E-01 890 0.631E-01 0.819E-02 DAV: 2 -0.142863022512E+04 -0.22812E-03 -0.29319E-03 988 0.804E-02 0.540E-02 DAV: 3 -0.142863020899E+04 0.16129E-04 -0.79071E-05 1068 0.171E-02 0.307E-02 DAV: 4 -0.142863020975E+04 -0.76478E-06 -0.34427E-05 852 0.119E-02 80 F= -.14286302E+04 E0= -.14286464E+04 d E =-.333206E-03 trial-energy change: -0.000333 1 .order -0.000305 -0.000406 -0.000204 step: 0.4214(harm= 0.4214) dis= 0.00201 next Energy= -1428.630284 (dE=-0.407E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863015536E+04 0.53630E-04 -0.14603E-01 890 0.636E-01 0.804E-02 DAV: 2 -0.142863040353E+04 -0.24817E-03 -0.30928E-03 980 0.824E-02 0.531E-02 DAV: 3 -0.142863038649E+04 0.17043E-04 -0.76293E-05 1068 0.172E-02 0.310E-02 DAV: 4 -0.142863038639E+04 0.95366E-07 -0.35189E-05 860 0.119E-02 81 F= -.14286304E+04 E0= -.14286466E+04 d E =-.509846E-03 curvature: -3.30 expect dE=-0.864E-02 dE for cont linesearch -0.386E-05 trial: gam= 0.70555 g(F)= 0.262E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.253E+00) search vector abs. value= 0.179E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863070186E+04 -0.31538E-03 -0.12478E-01 890 0.591E-01 0.769E-02 DAV: 2 -0.142863091506E+04 -0.21320E-03 -0.27485E-03 1012 0.794E-02 0.516E-02 DAV: 3 -0.142863089559E+04 0.19470E-04 -0.78168E-05 1060 0.188E-02 0.316E-02 DAV: 4 -0.142863089328E+04 0.23118E-05 -0.41291E-05 916 0.134E-02 82 F= -.14286309E+04 E0= -.14286471E+04 d E =-.506887E-03 trial-energy change: -0.000507 1 .order -0.000465 -0.000694 -0.000236 step: 0.3283(harm= 0.3823) dis= 0.00110 next Energy= -1428.630930 (dE=-0.543E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863093459E+04 -0.39002E-04 -0.11227E-02 890 0.177E-01 0.253E-02 DAV: 2 -0.142863095403E+04 -0.19438E-04 -0.24729E-04 1028 0.241E-02 0.163E-02 DAV: 3 -0.142863095245E+04 0.15826E-05 -0.65728E-06 516 0.594E-03 83 F= -.14286310E+04 E0= -.14286472E+04 d E =-.566056E-03 curvature: -1.03 expect dE=-0.115E-02 dE for cont linesearch -0.173E-04 ZBRENT: increasing intervall opt : 0.4799 next Energy= -1428.630977 (dE=-0.591E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863087787E+04 0.76161E-04 -0.44454E-02 890 0.353E-01 0.470E-02 DAV: 2 -0.142863095088E+04 -0.73016E-04 -0.95523E-04 1028 0.467E-02 0.315E-02 DAV: 3 -0.142863094394E+04 0.69427E-05 -0.25519E-05 788 0.110E-02 84 F= -.14286309E+04 E0= -.14286473E+04 d E =-.557551E-03 curvature: -1.47 expect dE=-0.426E-02 dE for cont linesearch -0.250E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4038 next Energy= -1428.630973 (dE=-0.587E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863095078E+04 0.99841E-07 -0.11629E-02 890 0.181E-01 0.214E-02 DAV: 2 -0.142863097215E+04 -0.21369E-04 -0.28123E-04 1012 0.261E-02 0.149E-02 DAV: 3 -0.142863096970E+04 0.24550E-05 -0.78136E-06 500 0.631E-03 85 F= -.14286310E+04 E0= -.14286473E+04 d E =-.583308E-03 curvature: -1.22 expect dE=-0.234E-02 dE for cont linesearch -0.644E-06 trial: gam= 0.99174 g(F)= 0.192E-02 g(S)= 0.000E+00 ort =-0.973E-04 (trialstep = 0.262E+00) search vector abs. value= 0.194E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863108520E+04 -0.11304E-03 -0.14092E-01 890 0.627E-01 0.768E-02 DAV: 2 -0.142863132632E+04 -0.24113E-03 -0.30067E-03 972 0.817E-02 0.517E-02 DAV: 3 -0.142863130691E+04 0.19415E-04 -0.75163E-05 1068 0.177E-02 0.306E-02 DAV: 4 -0.142863130521E+04 0.16911E-05 -0.37687E-05 892 0.126E-02 86 F= -.14286313E+04 E0= -.14286476E+04 d E =-.335516E-03 trial-energy change: -0.000336 1 .order -0.000312 -0.000477 -0.000148 step: 0.3800(harm= 0.3800) dis= 0.00138 next Energy= -1428.631315 (dE=-0.346E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863131524E+04 -0.83376E-05 -0.28659E-02 890 0.283E-01 0.377E-02 DAV: 2 -0.142863136384E+04 -0.48600E-04 -0.60633E-04 996 0.369E-02 0.246E-02 DAV: 3 -0.142863136020E+04 0.36486E-05 -0.13751E-05 628 0.840E-03 87 F= -.14286314E+04 E0= -.14286476E+04 d E =-.390496E-03 curvature: -2.02 expect dE=-0.354E-02 dE for cont linesearch -0.622E-05 trial: gam= 0.55330 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.244E-03 (trialstep = 0.286E+00) search vector abs. value= 0.795E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863161334E+04 -0.24950E-03 -0.71286E-02 890 0.447E-01 0.596E-02 DAV: 2 -0.142863172576E+04 -0.11242E-03 -0.15298E-03 1036 0.606E-02 0.403E-02 DAV: 3 -0.142863171440E+04 0.11357E-04 -0.51661E-05 988 0.147E-02 0.248E-02 DAV: 4 -0.142863171241E+04 0.19922E-05 -0.24807E-05 708 0.107E-02 88 F= -.14286317E+04 E0= -.14286479E+04 d E =-.352215E-03 trial-energy change: -0.000352 1 .order -0.000347 -0.000538 -0.000156 step: 0.4017(harm= 0.4017) dis= 0.00112 next Energy= -1428.631739 (dE=-0.378E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863173167E+04 -0.17266E-04 -0.11854E-02 890 0.182E-01 0.251E-02 DAV: 2 -0.142863175169E+04 -0.20022E-04 -0.26024E-04 1044 0.250E-02 0.166E-02 DAV: 3 -0.142863174982E+04 0.18693E-05 -0.72339E-06 540 0.599E-03 89 F= -.14286317E+04 E0= -.14286479E+04 d E =-.389627E-03 curvature: -0.85 expect dE=-0.112E-02 dE for cont linesearch -0.869E-06 trial: gam= 0.84346 g(F)= 0.133E-02 g(S)= 0.000E+00 ort = 0.903E-04 (trialstep = 0.309E+00) search vector abs. value= 0.713E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863192430E+04 -0.17261E-03 -0.75435E-02 890 0.461E-01 0.611E-02 DAV: 2 -0.142863205048E+04 -0.12619E-03 -0.16438E-03 1012 0.614E-02 0.396E-02 DAV: 3 -0.142863203924E+04 0.11243E-04 -0.47458E-05 964 0.132E-02 0.228E-02 DAV: 4 -0.142863203835E+04 0.88997E-06 -0.20094E-05 604 0.927E-03 90 F= -.14286320E+04 E0= -.14286482E+04 d E =-.288527E-03 trial-energy change: -0.000289 1 .order -0.000280 -0.000433 -0.000128 step: 0.4381(harm= 0.4381) dis= 0.00110 next Energy= -1428.632057 (dE=-0.307E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863205329E+04 -0.14053E-04 -0.13341E-02 890 0.193E-01 0.262E-02 DAV: 2 -0.142863207696E+04 -0.23667E-04 -0.29778E-04 1036 0.261E-02 0.164E-02 DAV: 3 -0.142863207501E+04 0.19483E-05 -0.69059E-06 540 0.562E-03 91 F= -.14286321E+04 E0= -.14286482E+04 d E =-.325189E-03 curvature: -1.11 expect dE=-0.144E-02 dE for cont linesearch -0.196E-05 trial: gam= 0.89944 g(F)= 0.129E-02 g(S)= 0.000E+00 ort = 0.112E-03 (trialstep = 0.329E+00) search vector abs. value= 0.726E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863225825E+04 -0.18129E-03 -0.83210E-02 890 0.484E-01 0.633E-02 DAV: 2 -0.142863239522E+04 -0.13697E-03 -0.18028E-03 1020 0.652E-02 0.430E-02 DAV: 3 -0.142863238255E+04 0.12668E-04 -0.53700E-05 988 0.158E-02 0.268E-02 DAV: 4 -0.142863238095E+04 0.15981E-05 -0.30093E-05 828 0.115E-02 92 F= -.14286324E+04 E0= -.14286486E+04 d E =-.305945E-03 trial-energy change: -0.000306 1 .order -0.000296 -0.000457 -0.000135 step: 0.4659(harm= 0.4659) dis= 0.00125 next Energy= -1428.632399 (dE=-0.324E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863239658E+04 -0.14026E-04 -0.14562E-02 890 0.202E-01 0.280E-02 DAV: 2 -0.142863242143E+04 -0.24848E-04 -0.32228E-04 1028 0.279E-02 0.185E-02 DAV: 3 -0.142863241931E+04 0.21162E-05 -0.89272E-06 532 0.693E-03 93 F= -.14286324E+04 E0= -.14286486E+04 d E =-.344300E-03 curvature: -1.22 expect dE=-0.170E-02 dE for cont linesearch -0.224E-05 trial: gam= 1.06886 g(F)= 0.140E-02 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.260E+00) search vector abs. value= 0.995E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863261785E+04 -0.19643E-03 -0.69742E-02 890 0.442E-01 0.576E-02 DAV: 2 -0.142863273003E+04 -0.11217E-03 -0.14484E-03 988 0.570E-02 0.383E-02 DAV: 3 -0.142863272106E+04 0.89686E-05 -0.38471E-05 908 0.126E-02 94 F= -.14286327E+04 E0= -.14286489E+04 d E =-.301750E-03 trial-energy change: -0.000302 1 .order -0.000303 -0.000397 -0.000209 step: 0.5502(harm= 0.5502) dis= 0.00177 next Energy= -1428.632839 (dE=-0.420E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863271225E+04 0.17781E-04 -0.86376E-02 890 0.491E-01 0.650E-02 DAV: 2 -0.142863284764E+04 -0.13539E-03 -0.17514E-03 996 0.626E-02 0.428E-02 DAV: 3 -0.142863283756E+04 0.10075E-04 -0.48917E-05 964 0.139E-02 0.242E-02 DAV: 4 -0.142863283806E+04 -0.49511E-06 -0.21936E-05 652 0.988E-03 95 F= -.14286328E+04 E0= -.14286491E+04 d E =-.418749E-03 curvature: -1.79 expect dE=-0.343E-02 dE for cont linesearch -0.120E-05 trial: gam= 1.43955 g(F)= 0.191E-02 g(S)= 0.000E+00 ort =-0.816E-04 (trialstep = 0.142E+00) search vector abs. value= 0.223E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863299708E+04 -0.15952E-03 -0.46979E-02 890 0.361E-01 0.464E-02 DAV: 2 -0.142863307552E+04 -0.78440E-04 -0.98340E-04 996 0.467E-02 0.300E-02 DAV: 3 -0.142863307035E+04 0.51695E-05 -0.23113E-05 780 0.976E-03 96 F= -.14286331E+04 E0= -.14286493E+04 d E =-.232294E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000232 1 .order -0.000226 -0.000254 -0.000197 step: 0.5679(harm= 0.6312) dis= 0.00281 next Energy= -1428.633403 (dE=-0.565E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863269277E+04 0.38275E-03 -0.41997E-01 890 0.108E+00 0.137E-01 DAV: 2 -0.142863336779E+04 -0.67502E-03 -0.86025E-03 1004 0.138E-01 0.898E-02 DAV: 3 -0.142863332020E+04 0.47586E-04 -0.22683E-04 1076 0.287E-02 0.511E-02 DAV: 4 -0.142863331860E+04 0.16031E-05 -0.93371E-05 1012 0.200E-02 97 F= -.14286333E+04 E0= -.14286494E+04 d E =-.480541E-03 curvature: -3.86 expect dE=-0.125E-01 dE for cont linesearch -0.615E-04 ZBRENT: interpolating opt : 0.4400 next Energy= -1428.633357 (dE=-0.519E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863326221E+04 0.57998E-04 -0.37575E-02 890 0.324E-01 0.386E-02 DAV: 2 -0.142863332113E+04 -0.58926E-04 -0.77812E-04 980 0.415E-02 0.264E-02 DAV: 3 -0.142863331525E+04 0.58834E-05 -0.17927E-05 700 0.828E-03 98 F= -.14286333E+04 E0= -.14286494E+04 d E =-.477189E-03 curvature: -2.39 expect dE=-0.491E-02 dE for cont linesearch -0.780E-05 trial: gam= 0.83334 g(F)= 0.205E-02 g(S)= 0.000E+00 ort = 0.270E-03 (trialstep = 0.202E+00) search vector abs. value= 0.180E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863355150E+04 -0.23037E-03 -0.77348E-02 890 0.466E-01 0.578E-02 DAV: 2 -0.142863368386E+04 -0.13235E-03 -0.16833E-03 988 0.614E-02 0.387E-02 DAV: 3 -0.142863367247E+04 0.11390E-04 -0.41026E-05 916 0.128E-02 0.228E-02 DAV: 4 -0.142863367088E+04 0.15901E-05 -0.20237E-05 596 0.925E-03 99 F= -.14286337E+04 E0= -.14286498E+04 d E =-.355628E-03 trial-energy change: -0.000356 1 .order -0.000351 -0.000459 -0.000242 step: 0.4256(harm= 0.4256) dis= 0.00189 next Energy= -1428.633800 (dE=-0.485E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142863369271E+04 -0.20241E-04 -0.94860E-02 890 0.515E-01 0.667E-02 DAV: 2 -0.142863385087E+04 -0.15816E-03 -0.20139E-03 1004 0.674E-02 0.438E-02 DAV: 3 -0.142863383864E+04 0.12227E-04 -0.52376E-05 988 0.145E-02 0.257E-02 DAV: 4 -0.142863383800E+04 0.64396E-06 -0.24748E-05 668 0.102E-02 100 F= -.14286338E+04 E0= -.14286499E+04 d E =-.522751E-03 curvature: -1.68 expect dE=-0.295E-02 dE for cont linesearch -0.107E-05 trial: gam= 0.94266 g(F)= 0.176E-02 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.246E+00) search vector abs. value= 0.179E-01