Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80 Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80 Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80 Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on 1 cores, 4 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 NWRITE = 1 NWRITE = 1 NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... 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 0.393389769502E+04 0.39339E+04 -0.29028E+05 896 0.111E+03 DAV: 2 -0.106039302573E+04 -0.49943E+04 -0.48087E+04 1152 0.298E+02 DAV: 3 -0.152784235100E+04 -0.46745E+03 -0.46257E+03 1032 0.967E+01 DAV: 4 -0.153965056646E+04 -0.11808E+02 -0.11758E+02 1088 0.165E+01 DAV: 5 -0.154003160534E+04 -0.38104E+00 -0.38049E+00 1112 0.277E+00 0.630E+01 DAV: 6 -0.144842149535E+04 0.91610E+02 -0.17388E+02 1008 0.197E+01 0.343E+01 DAV: 7 -0.143018961088E+04 0.18232E+02 -0.49261E+01 1056 0.114E+01 0.160E+01 DAV: 8 -0.142842804407E+04 0.17616E+01 -0.10510E+01 1048 0.496E+00 0.585E+00 DAV: 9 -0.142837386117E+04 0.54183E-01 -0.12855E+00 1048 0.237E+00 0.196E+00 DAV: 10 -0.142837151912E+04 0.23420E-02 -0.34643E-01 992 0.114E+00 0.692E-01 DAV: 11 -0.142837805296E+04 -0.65338E-02 -0.77635E-02 1016 0.491E-01 0.398E-01 DAV: 12 -0.142837896495E+04 -0.91200E-03 -0.10911E-02 1008 0.238E-01 0.231E-01 DAV: 13 -0.142837800409E+04 0.96087E-03 -0.60233E-03 968 0.211E-01 0.111E-01 DAV: 14 -0.142837634544E+04 0.16586E-02 -0.32477E-03 1080 0.153E-01 0.682E-02 DAV: 15 -0.142837582304E+04 0.52241E-03 -0.14476E-03 1040 0.872E-02 0.417E-02 DAV: 16 -0.142837565506E+04 0.16797E-03 -0.22825E-04 1088 0.379E-02 0.248E-02 DAV: 17 -0.142837558604E+04 0.69027E-04 -0.40192E-05 1000 0.254E-02 0.122E-02 DAV: 18 -0.142837555847E+04 0.27567E-04 -0.20445E-05 888 0.219E-02 0.678E-03 DAV: 19 -0.142837555020E+04 0.82696E-05 -0.33744E-05 1000 0.169E-02 1 F= -.14283756E+04 E0= -.14283925E+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)= 0.122E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.122E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142815178640E+04 0.22377E+00 -0.25400E+01 912 0.827E+00 0.149E+00 DAV: 2 -0.142822387602E+04 -0.72090E-01 -0.10061E+00 1072 0.139E+00 0.890E-01 DAV: 3 -0.142821225598E+04 0.11620E-01 -0.26855E-02 1040 0.318E-01 0.559E-01 DAV: 4 -0.142820873926E+04 0.35167E-02 -0.18064E-02 1032 0.257E-01 0.190E-01 DAV: 5 -0.142820881186E+04 -0.72604E-04 -0.43258E-03 1040 0.126E-01 0.822E-02 DAV: 6 -0.142820872520E+04 0.86661E-04 -0.46060E-04 1008 0.447E-02 0.437E-02 DAV: 7 -0.142820866069E+04 0.64517E-04 -0.11362E-04 1064 0.265E-02 0.250E-02 DAV: 8 -0.142820861041E+04 0.50276E-04 -0.21611E-05 848 0.226E-02 0.113E-02 DAV: 9 -0.142820857273E+04 0.37678E-04 -0.32187E-05 896 0.252E-02 0.712E-03 DAV: 10 -0.142820855262E+04 0.20112E-04 -0.38511E-05 936 0.255E-02 0.559E-03 DAV: 11 -0.142820854616E+04 0.64617E-05 -0.32217E-05 888 0.213E-02 2 F= -.14282085E+04 E0= -.14282228E+04 d E =0.167004E+00 trial-energy change: 0.167004 1 .order 0.161049 -0.122066 0.444165 step: 0.2053(harm= 0.2156) dis= 0.00452 next Energy= -1428.388028 (dE=-0.125E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142835386752E+04 -0.14531E+00 -0.16078E+01 912 0.658E+00 0.118E+00 DAV: 2 -0.142839699240E+04 -0.43125E-01 -0.59873E-01 1072 0.109E+00 0.690E-01 DAV: 3 -0.142838986268E+04 0.71297E-02 -0.17231E-02 1032 0.253E-01 0.413E-01 DAV: 4 -0.142838800928E+04 0.18534E-02 -0.10149E-02 1032 0.191E-01 0.138E-01 DAV: 5 -0.142838807688E+04 -0.67599E-04 -0.22030E-03 1040 0.851E-02 0.614E-02 DAV: 6 -0.142838804120E+04 0.35686E-04 -0.21093E-04 1040 0.293E-02 0.309E-02 DAV: 7 -0.142838801603E+04 0.25168E-04 -0.51730E-05 1064 0.172E-02 0.172E-02 DAV: 8 -0.142838799919E+04 0.16836E-04 -0.10102E-05 696 0.130E-02 0.766E-03 DAV: 9 -0.142838798550E+04 0.13696E-04 -0.11737E-05 728 0.149E-02 0.483E-03 DAV: 10 -0.142838797665E+04 0.88421E-05 -0.18418E-05 776 0.157E-02 3 F= -.14283880E+04 E0= -.14284037E+04 d E =-.124265E-01 curvature: -0.11 expect dE=-0.486E-02 dE for cont linesearch -0.490E-07 trial: gam= 0.37149 g(F)= 0.451E-01 g(S)= 0.000E+00 ort =-0.236E-03 (trialstep = 0.841E+00) search vector abs. value= 0.618E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142839344930E+04 -0.54638E-02 -0.47066E+00 896 0.373E+00 0.616E-01 DAV: 2 -0.142840347550E+04 -0.10026E-01 -0.13976E-01 1024 0.573E-01 0.408E-01 DAV: 3 -0.142840174121E+04 0.17343E-02 -0.48078E-03 1024 0.154E-01 0.252E-01 DAV: 4 -0.142840157922E+04 0.16198E-03 -0.43656E-03 1000 0.117E-01 0.950E-02 DAV: 5 -0.142840155910E+04 0.20118E-04 -0.51805E-04 1096 0.505E-02 0.472E-02 DAV: 6 -0.142840155032E+04 0.87888E-05 -0.14602E-04 1064 0.236E-02 0.245E-02 DAV: 7 -0.142840154173E+04 0.85827E-05 -0.20961E-05 760 0.116E-02 4 F= -.14284015E+04 E0= -.14284179E+04 d E =-.135651E-01 trial-energy change: -0.013565 1 .order -0.013666 -0.037867 0.010534 step: 0.6562(harm= 0.6580) dis= 0.00734 next Energy= -1428.402701 (dE=-0.147E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840228463E+04 -0.73431E-03 -0.22638E-01 912 0.819E-01 0.134E-01 DAV: 2 -0.142840276033E+04 -0.47570E-03 -0.64819E-03 1024 0.123E-01 0.884E-02 DAV: 3 -0.142840268191E+04 0.78427E-04 -0.22089E-04 1024 0.331E-02 0.546E-02 DAV: 4 -0.142840267733E+04 0.45772E-05 -0.20100E-04 1016 0.253E-02 0.203E-02 DAV: 5 -0.142840267685E+04 0.48219E-06 -0.24369E-05 696 0.113E-02 5 F= -.14284027E+04 E0= -.14284191E+04 d E =-.147002E-01 curvature: -0.45 expect dE=-0.152E-01 dE for cont linesearch -0.282E-06 trial: gam= 0.73469 g(F)= 0.336E-01 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.739E+00) search vector abs. value= 0.672E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142838518663E+04 0.17491E-01 -0.45607E+00 896 0.363E+00 0.564E-01 DAV: 2 -0.142839411667E+04 -0.89300E-02 -0.13147E-01 1072 0.538E-01 0.336E-01 DAV: 3 -0.142839274999E+04 0.13667E-02 -0.38393E-03 1048 0.129E-01 0.207E-01 DAV: 4 -0.142839257136E+04 0.17863E-03 -0.29813E-03 1032 0.999E-02 0.770E-02 DAV: 5 -0.142839257732E+04 -0.59577E-05 -0.48882E-04 1024 0.447E-02 0.336E-02 DAV: 6 -0.142839257580E+04 0.15235E-05 -0.80795E-05 1016 0.158E-02 6 F= -.14283926E+04 E0= -.14284088E+04 d E =0.101010E-01 trial-energy change: 0.010101 1 .order 0.010016 -0.024922 0.044955 step: 0.2624(harm= 0.2636) dis= 0.00283 next Energy= -1428.407097 (dE=-0.442E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840401312E+04 -0.11436E-01 -0.18966E+00 896 0.234E+00 0.360E-01 DAV: 2 -0.142840768051E+04 -0.36674E-02 -0.53460E-02 1072 0.344E-01 0.214E-01 DAV: 3 -0.142840713678E+04 0.54373E-03 -0.15689E-03 1048 0.816E-02 0.132E-01 DAV: 4 -0.142840708004E+04 0.56744E-04 -0.12232E-03 1032 0.632E-02 0.485E-02 DAV: 5 -0.142840708149E+04 -0.14465E-05 -0.19040E-04 1016 0.277E-02 0.213E-02 DAV: 6 -0.142840708286E+04 -0.13777E-05 -0.30762E-05 776 0.976E-03 7 F= -.14284071E+04 E0= -.14284234E+04 d E =-.440602E-02 curvature: -0.26 expect dE=-0.187E-02 dE for cont linesearch -0.880E-07 trial: gam= 0.21339 g(F)= 0.710E-02 g(S)= 0.000E+00 ort = 0.150E-03 (trialstep = 0.644E+00) search vector abs. value= 0.102E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840824852E+04 -0.11670E-02 -0.48607E-01 896 0.120E+00 0.165E-01 DAV: 2 -0.142840922229E+04 -0.97377E-03 -0.12694E-02 1056 0.173E-01 0.101E-01 DAV: 3 -0.142840913867E+04 0.83616E-04 -0.47958E-04 1072 0.400E-02 0.620E-02 DAV: 4 -0.142840911848E+04 0.20194E-04 -0.16802E-04 1032 0.258E-02 0.233E-02 DAV: 5 -0.142840911654E+04 0.19406E-05 -0.30058E-05 808 0.132E-02 8 F= -.14284091E+04 E0= -.14284255E+04 d E =-.203368E-02 trial-energy change: -0.002034 1 .order -0.002040 -0.004593 0.000512 step: 0.5792(harm= 0.5792) dis= 0.00207 next Energy= -1428.409149 (dE=-0.207E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840913394E+04 -0.15460E-04 -0.49065E-03 912 0.120E-01 0.161E-02 DAV: 2 -0.142840914191E+04 -0.79702E-05 -0.12378E-04 1048 0.176E-02 0.109E-02 DAV: 3 -0.142840914068E+04 0.12323E-05 -0.56214E-06 536 0.464E-03 9 F= -.14284091E+04 E0= -.14284256E+04 d E =-.205781E-02 curvature: -0.42 expect dE=-0.292E-02 dE for cont linesearch -0.250E-08 trial: gam= 0.99409 g(F)= 0.704E-02 g(S)= 0.000E+00 ort =-0.785E-05 (trialstep = 0.377E+00) search vector abs. value= 0.171E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841015267E+04 -0.10108E-02 -0.29242E-01 896 0.918E-01 0.120E-01 DAV: 2 -0.142841074476E+04 -0.59210E-03 -0.73492E-03 1032 0.127E-01 0.790E-02 DAV: 3 -0.142841070151E+04 0.43255E-04 -0.22629E-04 1080 0.292E-02 0.498E-02 DAV: 4 -0.142841068904E+04 0.12463E-04 -0.10988E-04 1000 0.203E-02 0.165E-02 DAV: 5 -0.142841068895E+04 0.94893E-07 -0.18863E-05 632 0.974E-03 10 F= -.14284107E+04 E0= -.14284271E+04 d E =-.154827E-02 trial-energy change: -0.001548 1 .order -0.001547 -0.002649 -0.000445 step: 0.4526(harm= 0.4526) dis= 0.00192 next Energy= -1428.410732 (dE=-0.159E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841071214E+04 -0.23101E-04 -0.11920E-02 912 0.185E-01 0.256E-02 DAV: 2 -0.142841073730E+04 -0.25156E-04 -0.30373E-04 1040 0.256E-02 0.161E-02 DAV: 3 -0.142841073550E+04 0.18001E-05 -0.70274E-06 520 0.584E-03 11 F= -.14284107E+04 E0= -.14284272E+04 d E =-.159482E-02 curvature: -0.55 expect dE=-0.363E-02 dE for cont linesearch -0.180E-06 trial: gam= 0.91542 g(F)= 0.658E-02 g(S)= 0.000E+00 ort = 0.748E-04 (trialstep = 0.319E+00) search vector abs. value= 0.211E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841153281E+04 -0.79551E-03 -0.28028E-01 896 0.895E-01 0.118E-01 DAV: 2 -0.142841209235E+04 -0.55954E-03 -0.67990E-03 1040 0.121E-01 0.691E-02 DAV: 3 -0.142841206639E+04 0.25960E-04 -0.19782E-04 1064 0.260E-02 0.422E-02 DAV: 4 -0.142841206448E+04 0.19157E-05 -0.66874E-05 976 0.165E-02 12 F= -.14284121E+04 E0= -.14284285E+04 d E =-.132898E-02 trial-energy change: -0.001329 1 .order -0.001288 -0.002117 -0.000458 step: 0.3928(harm= 0.4065) dis= 0.00221 next Energy= -1428.412118 (dE=-0.138E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841211822E+04 -0.51828E-04 -0.15311E-02 912 0.209E-01 0.308E-02 DAV: 2 -0.142841214814E+04 -0.29916E-04 -0.37033E-04 1040 0.285E-02 0.171E-02 DAV: 3 -0.142841214660E+04 0.15389E-05 -0.93067E-06 568 0.653E-03 13 F= -.14284121E+04 E0= -.14284286E+04 d E =-.141110E-02 curvature: -0.63 expect dE=-0.184E-02 dE for cont linesearch -0.880E-05 trial: gam= 0.38009 g(F)= 0.293E-02 g(S)= 0.000E+00 ort = 0.543E-03 (trialstep = 0.333E+00) search vector abs. value= 0.638E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841267782E+04 -0.52968E-03 -0.95417E-02 896 0.522E-01 0.706E-02 DAV: 2 -0.142841286421E+04 -0.18639E-03 -0.23854E-03 1056 0.737E-02 0.424E-02 DAV: 3 -0.142841285101E+04 0.13196E-04 -0.75669E-05 1048 0.167E-02 0.255E-02 DAV: 4 -0.142841284887E+04 0.21415E-05 -0.31478E-05 824 0.116E-02 14 F= -.14284128E+04 E0= -.14284292E+04 d E =-.702275E-03 trial-energy change: -0.000702 1 .order -0.000683 -0.001044 -0.000322 step: 0.4823(harm= 0.4823) dis= 0.00122 next Energy= -1428.412902 (dE=-0.755E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841290099E+04 -0.49975E-04 -0.19159E-02 912 0.234E-01 0.334E-02 DAV: 2 -0.142841293895E+04 -0.37962E-04 -0.48343E-04 1064 0.334E-02 0.197E-02 DAV: 3 -0.142841293603E+04 0.29221E-05 -0.13349E-05 568 0.796E-03 15 F= -.14284129E+04 E0= -.14284292E+04 d E =-.789432E-03 curvature: -0.49 expect dE=-0.117E-02 dE for cont linesearch -0.159E-05 trial: gam= 0.86210 g(F)= 0.239E-02 g(S)= 0.000E+00 ort = 0.144E-03 (trialstep = 0.314E+00) search vector abs. value= 0.738E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841332379E+04 -0.38484E-03 -0.92940E-02 896 0.514E-01 0.666E-02 DAV: 2 -0.142841349778E+04 -0.17399E-03 -0.21467E-03 1032 0.683E-02 0.417E-02 DAV: 3 -0.142841348823E+04 0.95475E-05 -0.60408E-05 1032 0.147E-02 16 F= -.14284135E+04 E0= -.14284297E+04 d E =-.552205E-03 trial-energy change: -0.000552 1 .order -0.000550 -0.000790 -0.000311 step: 0.5179(harm= 0.5179) dis= 0.00132 next Energy= -1428.413587 (dE=-0.651E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841353152E+04 -0.33739E-04 -0.38707E-02 896 0.331E-01 0.467E-02 DAV: 2 -0.142841359575E+04 -0.64233E-04 -0.84129E-04 1032 0.431E-02 0.292E-02 DAV: 3 -0.142841359211E+04 0.36427E-05 -0.26775E-05 720 0.100E-02 17 F= -.14284136E+04 E0= -.14284298E+04 d E =-.656082E-03 curvature: -0.76 expect dE=-0.212E-02 dE for cont linesearch -0.145E-06 trial: gam= 1.16270 g(F)= 0.279E-02 g(S)= 0.000E+00 ort = 0.375E-04 (trialstep = 0.204E+00) search vector abs. value= 0.129E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841395361E+04 -0.35785E-03 -0.67112E-02 896 0.436E-01 0.566E-02 DAV: 2 -0.142841407585E+04 -0.12225E-03 -0.14993E-03 1024 0.575E-02 0.347E-02 DAV: 3 -0.142841407119E+04 0.46618E-05 -0.38704E-05 904 0.118E-02 18 F= -.14284141E+04 E0= -.14284303E+04 d E =-.479082E-03 trial-energy change: -0.000479 1 .order -0.000472 -0.000578 -0.000367 step: 0.5568(harm= 0.5568) dis= 0.00184 next Energy= -1428.414382 (dE=-0.790E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841403769E+04 0.38167E-04 -0.20175E-01 896 0.756E-01 0.975E-02 DAV: 2 -0.142841440237E+04 -0.36468E-03 -0.44995E-03 1032 0.995E-02 0.600E-02 DAV: 3 -0.142841438744E+04 0.14930E-04 -0.12085E-04 1072 0.205E-02 0.360E-02 DAV: 4 -0.142841438775E+04 -0.31402E-06 -0.54479E-05 936 0.159E-02 19 F= -.14284144E+04 E0= -.14284307E+04 d E =-.795641E-03 curvature: -1.26 expect dE=-0.392E-02 dE for cont linesearch -0.598E-05 trial: gam= 1.10804 g(F)= 0.310E-02 g(S)= 0.000E+00 ort =-0.247E-03 (trialstep = 0.192E+00) search vector abs. value= 0.183E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841472787E+04 -0.34044E-03 -0.81796E-02 896 0.479E-01 0.612E-02 DAV: 2 -0.142841487160E+04 -0.14373E-03 -0.17780E-03 1024 0.626E-02 0.378E-02 DAV: 3 -0.142841486514E+04 0.64645E-05 -0.44445E-05 944 0.132E-02 20 F= -.14284149E+04 E0= -.14284311E+04 d E =-.477386E-03 trial-energy change: -0.000477 1 .order -0.000456 -0.000544 -0.000368 step: 0.5939(harm= 0.5939) dis= 0.00241 next Energy= -1428.415228 (dE=-0.841E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841460360E+04 0.26800E-03 -0.35366E-01 896 0.997E-01 0.127E-01 DAV: 2 -0.142841520063E+04 -0.59703E-03 -0.74658E-03 1024 0.128E-01 0.792E-02 DAV: 3 -0.142841517282E+04 0.27808E-04 -0.19959E-04 1064 0.268E-02 0.470E-02 DAV: 4 -0.142841517519E+04 -0.23652E-05 -0.87249E-05 1024 0.198E-02 21 F= -.14284152E+04 E0= -.14284313E+04 d E =-.787437E-03 curvature: -1.92 expect dE=-0.749E-02 dE for cont linesearch -0.583E-04 ZBRENT: interpolating opt : 0.4813 next Energy= -1428.415217 (dE=-0.829E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841513889E+04 0.33933E-04 -0.27627E-02 896 0.279E-01 0.322E-02 DAV: 2 -0.142841518669E+04 -0.47795E-04 -0.59420E-04 1024 0.361E-02 0.215E-02 DAV: 3 -0.142841518326E+04 0.34254E-05 -0.13487E-05 592 0.713E-03 22 F= -.14284152E+04 E0= -.14284314E+04 d E =-.795508E-03 curvature: -1.39 expect dE=-0.363E-02 dE for cont linesearch -0.518E-05 trial: gam= 0.71238 g(F)= 0.262E-02 g(S)= 0.000E+00 ort = 0.262E-03 (trialstep = 0.250E+00) search vector abs. value= 0.123E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841558103E+04 -0.39434E-03 -0.90551E-02 896 0.507E-01 0.630E-02 DAV: 2 -0.142841574166E+04 -0.16063E-03 -0.20420E-03 1024 0.679E-02 0.404E-02 DAV: 3 -0.142841573081E+04 0.10847E-04 -0.57174E-05 1024 0.147E-02 0.243E-02 DAV: 4 -0.142841572982E+04 0.98589E-06 -0.21727E-05 616 0.987E-03 23 F= -.14284157E+04 E0= -.14284319E+04 d E =-.546564E-03 trial-energy change: -0.000547 1 .order -0.000541 -0.000702 -0.000380 step: 0.5447(harm= 0.5447) dis= 0.00171 next Energy= -1428.415948 (dE=-0.765E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841578772E+04 -0.56909E-04 -0.12499E-01 896 0.595E-01 0.770E-02 DAV: 2 -0.142841600233E+04 -0.21462E-03 -0.27531E-03 1032 0.789E-02 0.485E-02 DAV: 3 -0.142841598873E+04 0.13601E-04 -0.79043E-05 1072 0.175E-02 0.289E-02 DAV: 4 -0.142841598882E+04 -0.82524E-07 -0.32245E-05 824 0.116E-02 24 F= -.14284160E+04 E0= -.14284321E+04 d E =-.805556E-03 curvature: -1.19 expect dE=-0.271E-02 dE for cont linesearch -0.306E-06 trial: gam= 0.93864 g(F)= 0.227E-02 g(S)= 0.000E+00 ort = 0.562E-04 (trialstep = 0.288E+00) search vector abs. value= 0.132E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841631045E+04 -0.32171E-03 -0.12310E-01 896 0.592E-01 0.759E-02 DAV: 2 -0.142841652715E+04 -0.21670E-03 -0.27319E-03 1032 0.782E-02 0.496E-02 DAV: 3 -0.142841651254E+04 0.14605E-04 -0.71864E-05 1072 0.173E-02 0.301E-02 DAV: 4 -0.142841651238E+04 0.16717E-06 -0.37935E-05 864 0.127E-02 25 F= -.14284165E+04 E0= -.14284326E+04 d E =-.523559E-03 trial-energy change: -0.000524 1 .order -0.000490 -0.000668 -0.000313 step: 0.5407(harm= 0.5407) dis= 0.00190 next Energy= -1428.416617 (dE=-0.628E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841653638E+04 -0.23842E-04 -0.95408E-02 896 0.521E-01 0.669E-02 DAV: 2 -0.142841670539E+04 -0.16901E-03 -0.21226E-03 1032 0.689E-02 0.436E-02 DAV: 3 -0.142841669407E+04 0.11322E-04 -0.54216E-05 1016 0.152E-02 0.266E-02 DAV: 4 -0.142841669400E+04 0.69616E-07 -0.30004E-05 792 0.114E-02 26 F= -.14284167E+04 E0= -.14284328E+04 d E =-.705182E-03 curvature: -1.54 expect dE=-0.432E-02 dE for cont linesearch -0.651E-06 trial: gam= 1.23438 g(F)= 0.281E-02 g(S)= 0.000E+00 ort = 0.748E-04 (trialstep = 0.193E+00) search vector abs. value= 0.231E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841699946E+04 -0.30539E-03 -0.96489E-02 896 0.523E-01 0.678E-02 DAV: 2 -0.142841717072E+04 -0.17126E-03 -0.21759E-03 1016 0.697E-02 0.435E-02 DAV: 3 -0.142841715903E+04 0.11684E-04 -0.57772E-05 1032 0.152E-02 0.262E-02 DAV: 4 -0.142841715878E+04 0.25224E-06 -0.28458E-05 768 0.113E-02 27 F= -.14284172E+04 E0= -.14284332E+04 d E =-.464782E-03 trial-energy change: -0.000465 1 .order -0.000435 -0.000561 -0.000310 step: 0.4317(harm= 0.4317) dis= 0.00213 next Energy= -1428.417320 (dE=-0.626E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841715441E+04 0.46225E-05 -0.14668E-01 896 0.644E-01 0.834E-02 DAV: 2 -0.142841741541E+04 -0.26100E-03 -0.33019E-03 1016 0.858E-02 0.536E-02 DAV: 3 -0.142841739788E+04 0.17535E-04 -0.86616E-05 1072 0.186E-02 0.324E-02 DAV: 4 -0.142841739752E+04 0.35929E-06 -0.44125E-05 904 0.139E-02 28 F= -.14284174E+04 E0= -.14284335E+04 d E =-.703520E-03 curvature: -1.72 expect dE=-0.401E-02 dE for cont linesearch -0.297E-07 trial: gam= 0.85352 g(F)= 0.233E-02 g(S)= 0.000E+00 ort =-0.200E-04 (trialstep = 0.241E+00) search vector abs. value= 0.191E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841768705E+04 -0.28918E-03 -0.11670E-01 896 0.574E-01 0.731E-02 DAV: 2 -0.142841788747E+04 -0.20041E-03 -0.25199E-03 1016 0.751E-02 0.481E-02 DAV: 3 -0.142841787390E+04 0.13566E-04 -0.63411E-05 1056 0.162E-02 0.290E-02 DAV: 4 -0.142841787387E+04 0.29606E-07 -0.36530E-05 856 0.121E-02 29 F= -.14284179E+04 E0= -.14284339E+04 d E =-.476355E-03 trial-energy change: -0.000476 1 .order -0.000430 -0.000557 -0.000302 step: 0.3509(harm= 0.5274) dis= 0.00158 next Energy= -1428.417947 (dE=-0.550E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841796492E+04 -0.91016E-04 -0.24425E-02 896 0.262E-01 0.343E-02 DAV: 2 -0.142841800738E+04 -0.42457E-04 -0.53478E-04 1024 0.346E-02 0.223E-02 DAV: 3 -0.142841800428E+04 0.30970E-05 -0.11139E-05 584 0.756E-03 30 F= -.14284180E+04 E0= -.14284340E+04 d E =-.606761E-03 curvature: -1.36 expect dE=-0.170E-02 dE for cont linesearch -0.676E-04 ZBRENT: increasing intervall opt : 0.5709 next Energy= -1428.418158 (dE=-0.760E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841795491E+04 0.52468E-04 -0.96182E-02 896 0.521E-01 0.667E-02 DAV: 2 -0.142841811246E+04 -0.15755E-03 -0.20199E-03 1024 0.672E-02 0.439E-02 DAV: 3 -0.142841810198E+04 0.10479E-04 -0.52696E-05 1008 0.144E-02 0.261E-02 DAV: 4 -0.142841810191E+04 0.71414E-07 -0.29389E-05 800 0.111E-02 31 F= -.14284181E+04 E0= -.14284341E+04 d E =-.704392E-03 curvature: -3.08 expect dE=-0.813E-02 dE for cont linesearch -0.694E-05 trial: gam= 1.23101 g(F)= 0.264E-02 g(S)= 0.000E+00 ort =-0.208E-03 (trialstep = 0.189E+00) search vector abs. value= 0.311E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841832826E+04 -0.22627E-03 -0.11646E-01 896 0.571E-01 0.724E-02 DAV: 2 -0.142841852410E+04 -0.19584E-03 -0.24598E-03 1008 0.736E-02 0.471E-02 DAV: 3 -0.142841851135E+04 0.12745E-04 -0.56944E-05 1016 0.154E-02 0.280E-02 DAV: 4 -0.142841851189E+04 -0.53761E-06 -0.34146E-05 832 0.117E-02 32 F= -.14284185E+04 E0= -.14284345E+04 d E =-.409979E-03 trial-energy change: -0.000410 1 .order -0.000366 -0.000450 -0.000283 step: 0.2837(harm= 0.5083) dis= 0.00155 next Energy= -1428.418589 (dE=-0.487E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841861070E+04 -0.99351E-04 -0.29676E-02 896 0.288E-01 0.374E-02 DAV: 2 -0.142841866116E+04 -0.50459E-04 -0.63342E-04 1016 0.374E-02 0.240E-02 DAV: 3 -0.142841865775E+04 0.34087E-05 -0.12705E-05 648 0.794E-03 33 F= -.14284187E+04 E0= -.14284346E+04 d E =-.555843E-03 curvature: -1.68 expect dE=-0.248E-02 dE for cont linesearch -0.100E-03 ZBRENT: increasing intervall opt : 0.4737 next Energy= -1428.418890 (dE=-0.789E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841865236E+04 0.88041E-05 -0.11686E-01 896 0.572E-01 0.732E-02 DAV: 2 -0.142841883958E+04 -0.18722E-03 -0.23968E-03 1016 0.727E-02 0.475E-02 DAV: 3 -0.142841882771E+04 0.11871E-04 -0.58638E-05 1016 0.151E-02 0.278E-02 DAV: 4 -0.142841882853E+04 -0.82339E-06 -0.32549E-05 816 0.115E-02 34 F= -.14284188E+04 E0= -.14284348E+04 d E =-.726620E-03 curvature: -3.91 expect dE=-0.699E-02 dE for cont linesearch -0.577E-05 trial: gam= 0.37175 g(F)= 0.179E-02 g(S)= 0.000E+00 ort = 0.214E-03 (trialstep = 0.246E+00) search vector abs. value= 0.625E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841911060E+04 -0.28289E-03 -0.42659E-02 896 0.350E-01 0.463E-02 DAV: 2 -0.142841919114E+04 -0.80542E-04 -0.10327E-03 1024 0.488E-02 0.308E-02 DAV: 3 -0.142841918333E+04 0.78051E-05 -0.27108E-05 792 0.112E-02 35 F= -.14284192E+04 E0= -.14284352E+04 d E =-.354803E-03 trial-energy change: -0.000355 1 .order -0.000346 -0.000459 -0.000234 step: 0.5019(harm= 0.5019) dis= 0.00109 next Energy= -1428.419297 (dE=-0.469E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841920571E+04 -0.14574E-04 -0.45445E-02 896 0.362E-01 0.501E-02 DAV: 2 -0.142841928223E+04 -0.76512E-04 -0.10342E-03 1032 0.490E-02 0.331E-02 DAV: 3 -0.142841927412E+04 0.81099E-05 -0.30166E-05 824 0.116E-02 36 F= -.14284193E+04 E0= -.14284354E+04 d E =-.445585E-03 curvature: -0.84 expect dE=-0.161E-02 dE for cont linesearch -0.299E-05 trial: gam= 1.29713 g(F)= 0.192E-02 g(S)= 0.000E+00 ort =-0.149E-03 (trialstep = 0.154E+00) search vector abs. value= 0.120E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841944709E+04 -0.16487E-03 -0.29760E-02 896 0.291E-01 0.394E-02 DAV: 2 -0.142841949474E+04 -0.47652E-04 -0.61558E-04 1032 0.373E-02 0.260E-02 DAV: 3 -0.142841949080E+04 0.39462E-05 -0.16385E-05 672 0.876E-03 37 F= -.14284195E+04 E0= -.14284356E+04 d E =-.216681E-03 trial-energy change: -0.000217 1 .order -0.000220 -0.000266 -0.000174 step: 0.4454(harm= 0.4454) dis= 0.00140 next Energy= -1428.419659 (dE=-0.384E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841948300E+04 0.11741E-04 -0.10706E-01 896 0.551E-01 0.714E-02 DAV: 2 -0.142841966058E+04 -0.17758E-03 -0.22512E-03 1032 0.711E-02 0.482E-02 DAV: 3 -0.142841964569E+04 0.14892E-04 -0.62441E-05 1040 0.162E-02 0.286E-02 DAV: 4 -0.142841964510E+04 0.59012E-06 -0.33105E-05 840 0.116E-02 38 F= -.14284196E+04 E0= -.14284357E+04 d E =-.370981E-03 curvature: -1.55 expect dE=-0.334E-02 dE for cont linesearch -0.346E-05 trial: gam= 0.74922 g(F)= 0.215E-02 g(S)= 0.000E+00 ort =-0.164E-03 (trialstep = 0.212E+00) search vector abs. value= 0.867E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142841992610E+04 -0.28041E-03 -0.41213E-02 896 0.342E-01 0.452E-02 DAV: 2 -0.142841999719E+04 -0.71092E-04 -0.93558E-04 1040 0.466E-02 0.298E-02 DAV: 3 -0.142841999112E+04 0.60757E-05 -0.27918E-05 784 0.106E-02 39 F= -.14284200E+04 E0= -.14284360E+04 d E =-.346018E-03 trial-energy change: -0.000346 1 .order -0.000338 -0.000431 -0.000245 step: 0.4934(harm= 0.4934) dis= 0.00138 next Energy= -1428.420146 (dE=-0.501E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842002162E+04 -0.24430E-04 -0.71273E-02 896 0.450E-01 0.613E-02 DAV: 2 -0.142842013550E+04 -0.11388E-03 -0.15573E-03 1040 0.602E-02 0.405E-02 DAV: 3 -0.142842012531E+04 0.10192E-04 -0.52862E-05 1016 0.137E-02 0.235E-02 DAV: 4 -0.142842012376E+04 0.15507E-05 -0.20225E-05 624 0.100E-02 40 F= -.14284201E+04 E0= -.14284360E+04 d E =-.478664E-03 curvature: -1.05 expect dE=-0.207E-02 dE for cont linesearch -0.770E-05 trial: gam= 1.01949 g(F)= 0.196E-02 g(S)= 0.000E+00 ort =-0.252E-03 (trialstep = 0.223E+00) search vector abs. value= 0.105E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842034906E+04 -0.22375E-03 -0.52028E-02 896 0.385E-01 0.506E-02 DAV: 2 -0.142842043863E+04 -0.89569E-04 -0.11492E-03 1032 0.516E-02 0.336E-02 DAV: 3 -0.142842043171E+04 0.69180E-05 -0.32602E-05 824 0.117E-02 41 F= -.14284204E+04 E0= -.14284363E+04 d E =-.307947E-03 trial-energy change: -0.000308 1 .order -0.000303 -0.000379 -0.000227 step: 0.5544(harm= 0.5544) dis= 0.00177 next Energy= -1428.420596 (dE=-0.473E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842039704E+04 0.41588E-04 -0.11441E-01 896 0.572E-01 0.771E-02 DAV: 2 -0.142842057992E+04 -0.18288E-03 -0.24293E-03 1032 0.750E-02 0.512E-02 DAV: 3 -0.142842056603E+04 0.13887E-04 -0.78870E-05 1064 0.171E-02 0.303E-02 DAV: 4 -0.142842056586E+04 0.16357E-06 -0.38495E-05 856 0.125E-02 42 F= -.14284206E+04 E0= -.14284364E+04 d E =-.442103E-03 curvature: -1.70 expect dE=-0.380E-02 dE for cont linesearch -0.154E-04 trial: gam= 1.05158 g(F)= 0.224E-02 g(S)= 0.000E+00 ort =-0.307E-03 (trialstep = 0.230E+00) search vector abs. value= 0.132E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842077118E+04 -0.20515E-03 -0.74909E-02 896 0.463E-01 0.604E-02 DAV: 2 -0.142842090921E+04 -0.13803E-03 -0.17339E-03 1040 0.624E-02 0.398E-02 DAV: 3 -0.142842089848E+04 0.10736E-04 -0.43184E-05 936 0.134E-02 0.239E-02 DAV: 4 -0.142842089751E+04 0.97247E-06 -0.24742E-05 672 0.105E-02 43 F= -.14284209E+04 E0= -.14284368E+04 d E =-.331641E-03 trial-energy change: -0.000332 1 .order -0.000307 -0.000439 -0.000174 step: 0.3808(harm= 0.3808) dis= 0.00143 next Energy= -1428.420930 (dE=-0.364E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842091229E+04 -0.13807E-04 -0.32430E-02 896 0.304E-01 0.401E-02 DAV: 2 -0.142842097225E+04 -0.59969E-04 -0.75206E-04 1040 0.411E-02 0.261E-02 DAV: 3 -0.142842096743E+04 0.48223E-05 -0.16404E-05 640 0.888E-03 44 F= -.14284210E+04 E0= -.14284370E+04 d E =-.401566E-03 curvature: -1.31 expect dE=-0.210E-02 dE for cont linesearch -0.138E-05 trial: gam= 0.56940 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.260E+00) search vector abs. value= 0.600E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842122436E+04 -0.25211E-03 -0.44380E-02 896 0.357E-01 0.469E-02 DAV: 2 -0.142842129505E+04 -0.70684E-04 -0.93980E-04 1032 0.467E-02 0.309E-02 DAV: 3 -0.142842128835E+04 0.66954E-05 -0.27016E-05 776 0.108E-02 45 F= -.14284213E+04 E0= -.14284373E+04 d E =-.320919E-03 trial-energy change: -0.000321 1 .order -0.000326 -0.000434 -0.000217 step: 0.5191(harm= 0.5191) dis= 0.00140 next Energy= -1428.421401 (dE=-0.434E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842132529E+04 -0.30244E-04 -0.43936E-02 896 0.355E-01 0.478E-02 DAV: 2 -0.142842139309E+04 -0.67800E-04 -0.91200E-04 1032 0.461E-02 0.312E-02 DAV: 3 -0.142842138676E+04 0.63272E-05 -0.26892E-05 800 0.107E-02 46 F= -.14284214E+04 E0= -.14284374E+04 d E =-.419332E-03 curvature: -0.93 expect dE=-0.123E-02 dE for cont linesearch -0.533E-07 trial: gam= 0.93759 g(F)= 0.132E-02 g(S)= 0.000E+00 ort =-0.185E-04 (trialstep = 0.285E+00) search vector abs. value= 0.656E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842157270E+04 -0.17961E-03 -0.57353E-02 896 0.403E-01 0.537E-02 DAV: 2 -0.142842166440E+04 -0.91705E-04 -0.12176E-03 1032 0.526E-02 0.350E-02 DAV: 3 -0.142842165609E+04 0.83184E-05 -0.33691E-05 848 0.122E-02 47 F= -.14284217E+04 E0= -.14284376E+04 d E =-.269322E-03 trial-energy change: -0.000269 1 .order -0.000274 -0.000371 -0.000176 step: 0.5436(harm= 0.5436) dis= 0.00161 next Energy= -1428.421741 (dE=-0.354E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842166219E+04 0.22156E-05 -0.46813E-02 896 0.364E-01 0.498E-02 DAV: 2 -0.142842173406E+04 -0.71876E-04 -0.97224E-04 1032 0.471E-02 0.322E-02 DAV: 3 -0.142842172735E+04 0.67104E-05 -0.27494E-05 800 0.111E-02 48 F= -.14284217E+04 E0= -.14284376E+04 d E =-.340590E-03 curvature: -1.37 expect dE=-0.215E-02 dE for cont linesearch -0.112E-07 trial: gam= 1.09346 g(F)= 0.157E-02 g(S)= 0.000E+00 ort =-0.733E-05 (trialstep = 0.235E+00) search vector abs. value= 0.940E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842193134E+04 -0.19728E-03 -0.55700E-02 896 0.398E-01 0.545E-02 DAV: 2 -0.142842202155E+04 -0.90212E-04 -0.12106E-03 1016 0.531E-02 0.343E-02 DAV: 3 -0.142842201447E+04 0.70860E-05 -0.36738E-05 928 0.118E-02 49 F= -.14284220E+04 E0= -.14284379E+04 d E =-.287112E-03 trial-energy change: -0.000287 1 .order -0.000289 -0.000367 -0.000211 step: 0.5525(harm= 0.5525) dis= 0.00180 next Energy= -1428.422159 (dE=-0.431E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842199636E+04 0.25189E-04 -0.10136E-01 896 0.536E-01 0.737E-02 DAV: 2 -0.142842215975E+04 -0.16338E-03 -0.21962E-03 1016 0.715E-02 0.466E-02 DAV: 3 -0.142842214682E+04 0.12927E-04 -0.68715E-05 1072 0.160E-02 0.271E-02 DAV: 4 -0.142842214651E+04 0.31153E-06 -0.29540E-05 800 0.113E-02 50 F= -.14284221E+04 E0= -.14284381E+04 d E =-.419155E-03 curvature: -1.66 expect dE=-0.272E-02 dE for cont linesearch -0.428E-05 trial: gam= 1.06300 g(F)= 0.164E-02 g(S)= 0.000E+00 ort =-0.156E-03 (trialstep = 0.235E+00) search vector abs. value= 0.119E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842230928E+04 -0.16247E-03 -0.67627E-02 896 0.437E-01 0.580E-02 DAV: 2 -0.142842242372E+04 -0.11444E-03 -0.15058E-03 1008 0.589E-02 0.384E-02 DAV: 3 -0.142842241370E+04 0.10022E-04 -0.43212E-05 976 0.134E-02 0.232E-02 DAV: 4 -0.142842241282E+04 0.88682E-06 -0.24816E-05 688 0.100E-02 51 F= -.14284224E+04 E0= -.14284384E+04 d E =-.266308E-03 trial-energy change: -0.000266 1 .order -0.000243 -0.000346 -0.000140 step: 0.3960(harm= 0.3960) dis= 0.00140 next Energy= -1428.422438 (dE=-0.291E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842242476E+04 -0.11055E-04 -0.31508E-02 896 0.298E-01 0.402E-02 DAV: 2 -0.142842247838E+04 -0.53627E-04 -0.70583E-04 1008 0.404E-02 0.265E-02 DAV: 3 -0.142842247355E+04 0.48367E-05 -0.18307E-05 688 0.923E-03 52 F= -.14284225E+04 E0= -.14284385E+04 d E =-.327039E-03 curvature: -1.61 expect dE=-0.212E-02 dE for cont linesearch -0.181E-05 trial: gam= 0.69269 g(F)= 0.132E-02 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.267E+00) search vector abs. value= 0.721E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842269698E+04 -0.21860E-03 -0.51874E-02 896 0.383E-01 0.509E-02 DAV: 2 -0.142842277694E+04 -0.79959E-04 -0.10665E-03 1032 0.496E-02 0.331E-02 DAV: 3 -0.142842276990E+04 0.70450E-05 -0.30073E-05 824 0.114E-02 53 F= -.14284228E+04 E0= -.14284388E+04 d E =-.296348E-03 trial-energy change: -0.000296 1 .order -0.000300 -0.000375 -0.000224 step: 0.6655(harm= 0.6655) dis= 0.00173 next Energy= -1428.422941 (dE=-0.467E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842276148E+04 0.15465E-04 -0.11482E-01 896 0.569E-01 0.754E-02 DAV: 2 -0.142842293952E+04 -0.17805E-03 -0.23459E-03 1032 0.732E-02 0.491E-02 DAV: 3 -0.142842292437E+04 0.15152E-04 -0.68871E-05 1072 0.166E-02 0.282E-02 DAV: 4 -0.142842292364E+04 0.72648E-06 -0.32546E-05 840 0.118E-02 54 F= -.14284229E+04 E0= -.14284388E+04 d E =-.450096E-03 curvature: -1.71 expect dE=-0.293E-02 dE for cont linesearch -0.545E-05 trial: gam= 1.47860 g(F)= 0.172E-02 g(S)= 0.000E+00 ort =-0.152E-03 (trialstep = 0.147E+00) search vector abs. value= 0.170E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842307768E+04 -0.15331E-03 -0.37015E-02 896 0.322E-01 0.421E-02 DAV: 2 -0.142842313887E+04 -0.61185E-04 -0.77242E-04 1032 0.416E-02 0.271E-02 DAV: 3 -0.142842313419E+04 0.46782E-05 -0.16816E-05 656 0.924E-03 55 F= -.14284231E+04 E0= -.14284390E+04 d E =-.210547E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000211 1 .order -0.000201 -0.000219 -0.000182 step: 0.5877(harm= 0.8646) dis= 0.00238 next Energy= -1428.423569 (dE=-0.645E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842289252E+04 0.24634E-03 -0.32980E-01 896 0.962E-01 0.124E-01 DAV: 2 -0.142842341482E+04 -0.52230E-03 -0.67119E-03 1032 0.122E-01 0.809E-02 DAV: 3 -0.142842337527E+04 0.39546E-04 -0.17156E-04 1096 0.265E-02 0.464E-02 DAV: 4 -0.142842337448E+04 0.79135E-06 -0.80530E-05 992 0.176E-02 56 F= -.14284234E+04 E0= -.14284393E+04 d E =-.450840E-03 curvature: -4.19 expect dE=-0.939E-02 dE for cont linesearch -0.370E-04 ZBRENT: interpolating opt : 0.4827 next Energy= -1428.423395 (dE=-0.471E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842334552E+04 0.29757E-04 -0.18564E-02 896 0.229E-01 0.274E-02 DAV: 2 -0.142842337339E+04 -0.27871E-04 -0.37943E-04 992 0.292E-02 0.187E-02 DAV: 3 -0.142842337039E+04 0.30028E-05 -0.89222E-06 536 0.615E-03 57 F= -.14284234E+04 E0= -.14284393E+04 d E =-.446743E-03 curvature: -2.31 expect dE=-0.373E-02 dE for cont linesearch -0.537E-05 trial: gam= 0.66497 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.214E+00) search vector abs. value= 0.941E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842359142E+04 -0.21804E-03 -0.44047E-02 896 0.354E-01 0.441E-02 DAV: 2 -0.142842366792E+04 -0.76493E-04 -0.97108E-04 1008 0.472E-02 0.303E-02 DAV: 3 -0.142842366089E+04 0.70241E-05 -0.24376E-05 768 0.105E-02 58 F= -.14284237E+04 E0= -.14284396E+04 d E =-.290507E-03 trial-energy change: -0.000291 1 .order -0.000292 -0.000375 -0.000210 step: 0.4880(harm= 0.4880) dis= 0.00154 next Energy= -1428.423797 (dE=-0.427E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842368602E+04 -0.18103E-04 -0.70835E-02 896 0.449E-01 0.599E-02 DAV: 2 -0.142842379783E+04 -0.11181E-03 -0.14693E-03 1016 0.582E-02 0.402E-02 DAV: 3 -0.142842378818E+04 0.96471E-05 -0.43285E-05 992 0.134E-02 59 F= -.14284238E+04 E0= -.14284398E+04 d E =-.417795E-03 curvature: -1.31 expect dE=-0.215E-02 dE for cont linesearch -0.450E-07 trial: gam= 1.17365 g(F)= 0.164E-02 g(S)= 0.000E+00 ort =-0.180E-04 (trialstep = 0.174E+00) search vector abs. value= 0.146E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842396239E+04 -0.16456E-03 -0.44662E-02 896 0.355E-01 0.487E-02 DAV: 2 -0.142842403004E+04 -0.67648E-04 -0.90127E-04 1048 0.458E-02 0.312E-02 DAV: 3 -0.142842402501E+04 0.50291E-05 -0.25071E-05 768 0.103E-02 60 F= -.14284240E+04 E0= -.14284400E+04 d E =-.236828E-03 trial-energy change: -0.000237 1 .order -0.000237 -0.000281 -0.000193 step: 0.5539(harm= 0.5539) dis= 0.00224 next Energy= -1428.424236 (dE=-0.448E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842389040E+04 0.13964E-03 -0.21470E-01 896 0.777E-01 0.102E-01 DAV: 2 -0.142842422967E+04 -0.33927E-03 -0.44115E-03 1040 0.101E-01 0.662E-02 DAV: 3 -0.142842420343E+04 0.26236E-04 -0.12079E-04 1080 0.221E-02 0.387E-02 DAV: 4 -0.142842420375E+04 -0.31648E-06 -0.61846E-05 1000 0.157E-02 61 F= -.14284242E+04 E0= -.14284402E+04 d E =-.415569E-03 curvature: -2.49 expect dE=-0.500E-02 dE for cont linesearch -0.249E-04 ZBRENT: interpolating opt : 0.4568 next Energy= -1428.424222 (dE=-0.434E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842418502E+04 0.18412E-04 -0.13932E-02 896 0.198E-01 0.240E-02 DAV: 2 -0.142842420546E+04 -0.20434E-04 -0.28677E-04 1000 0.257E-02 0.164E-02 DAV: 3 -0.142842420299E+04 0.24721E-05 -0.75727E-06 504 0.560E-03 62 F= -.14284242E+04 E0= -.14284402E+04 d E =-.414804E-03 curvature: -1.86 expect dE=-0.269E-02 dE for cont linesearch -0.313E-05 trial: gam= 0.66335 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.157E-03 (trialstep = 0.230E+00) search vector abs. value= 0.806E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842440837E+04 -0.20292E-03 -0.44884E-02 896 0.355E-01 0.448E-02 DAV: 2 -0.142842448366E+04 -0.75285E-04 -0.98229E-04 1032 0.476E-02 0.298E-02 DAV: 3 -0.142842447630E+04 0.73652E-05 -0.24464E-05 760 0.105E-02 63 F= -.14284245E+04 E0= -.14284404E+04 d E =-.273310E-03 trial-energy change: -0.000273 1 .order -0.000276 -0.000357 -0.000195 step: 0.5077(harm= 0.5077) dis= 0.00142 next Energy= -1428.424597 (dE=-0.394E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842449238E+04 -0.87160E-05 -0.63884E-02 896 0.424E-01 0.572E-02 DAV: 2 -0.142842458936E+04 -0.96984E-04 -0.13174E-03 1048 0.553E-02 0.371E-02 DAV: 3 -0.142842458018E+04 0.91813E-05 -0.37664E-05 904 0.127E-02 64 F= -.14284246E+04 E0= -.14284404E+04 d E =-.377194E-03 curvature: -1.32 expect dE=-0.189E-02 dE for cont linesearch -0.308E-06 trial: gam= 1.13862 g(F)= 0.144E-02 g(S)= 0.000E+00 ort =-0.434E-04 (trialstep = 0.195E+00) search vector abs. value= 0.118E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842474742E+04 -0.15806E-03 -0.44517E-02 896 0.353E-01 0.479E-02 DAV: 2 -0.142842481302E+04 -0.65599E-04 -0.88537E-04 1032 0.451E-02 0.313E-02 DAV: 3 -0.142842480773E+04 0.52916E-05 -0.23226E-05 760 0.106E-02 65 F= -.14284248E+04 E0= -.14284407E+04 d E =-.227550E-03 trial-energy change: -0.000228 1 .order -0.000231 -0.000271 -0.000191 step: 0.6636(harm= 0.6636) dis= 0.00225 next Energy= -1428.425040 (dE=-0.460E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842465294E+04 0.16008E-03 -0.25701E-01 896 0.849E-01 0.110E-01 DAV: 2 -0.142842505172E+04 -0.39878E-03 -0.52214E-03 1032 0.109E-01 0.733E-02 DAV: 3 -0.142842501966E+04 0.32054E-04 -0.14106E-04 1088 0.249E-02 0.434E-02 DAV: 4 -0.142842502075E+04 -0.10829E-05 -0.84507E-05 1000 0.176E-02 66 F= -.14284250E+04 E0= -.14284409E+04 d E =-.440567E-03 curvature: -2.82 expect dE=-0.682E-02 dE for cont linesearch -0.191E-04 trial: gam= 1.51791 g(F)= 0.242E-02 g(S)= 0.000E+00 ort =-0.282E-03 (trialstep = 0.119E+00) search vector abs. value= 0.287E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842519156E+04 -0.17190E-03 -0.42266E-02 896 0.344E-01 0.467E-02 DAV: 2 -0.142842526362E+04 -0.72059E-04 -0.92451E-04 1032 0.457E-02 0.291E-02 DAV: 3 -0.142842525850E+04 0.51168E-05 -0.20436E-05 712 0.100E-02 67 F= -.14284253E+04 E0= -.14284412E+04 d E =-.237755E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000238 1 .order -0.000222 -0.000236 -0.000208 step: 0.4746(harm= 1.0056) dis= 0.00257 next Energy= -1428.426021 (dE=-0.100E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842497303E+04 0.29059E-03 -0.37531E-01 896 0.102E+00 0.136E-01 DAV: 2 -0.142842558337E+04 -0.61034E-03 -0.79608E-03 1040 0.134E-01 0.861E-02 DAV: 3 -0.142842553835E+04 0.45024E-04 -0.20050E-04 1096 0.283E-02 0.498E-02 DAV: 4 -0.142842553863E+04 -0.28257E-06 -0.99293E-05 1000 0.200E-02 68 F= -.14284255E+04 E0= -.14284415E+04 d E =-.517886E-03 curvature: -4.66 expect dE=-0.126E-01 dE for cont linesearch -0.564E-04 ZBRENT: interpolating opt : 0.3851 next Energy= -1428.425565 (dE=-0.544E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842549742E+04 0.40929E-04 -0.23491E-02 896 0.257E-01 0.316E-02 DAV: 2 -0.142842553455E+04 -0.37130E-04 -0.49764E-04 1000 0.334E-02 0.212E-02 DAV: 3 -0.142842553075E+04 0.37960E-05 -0.11039E-05 576 0.678E-03 69 F= -.14284255E+04 E0= -.14284415E+04 d E =-.510009E-03 curvature: -2.18 expect dE=-0.412E-02 dE for cont linesearch -0.729E-05 trial: gam= 0.59528 g(F)= 0.189E-02 g(S)= 0.000E+00 ort = 0.310E-03 (trialstep = 0.172E+00) search vector abs. value= 0.124E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842576477E+04 -0.23022E-03 -0.39351E-02 896 0.333E-01 0.422E-02 DAV: 2 -0.142842583413E+04 -0.69362E-04 -0.88896E-04 1040 0.450E-02 0.279E-02 DAV: 3 -0.142842582798E+04 0.61572E-05 -0.21723E-05 696 0.100E-02 70 F= -.14284258E+04 E0= -.14284418E+04 d E =-.297221E-03 trial-energy change: -0.000297 1 .order -0.000299 -0.000357 -0.000242 step: 0.5317(harm= 0.5317) dis= 0.00185 next Energy= -1428.426083 (dE=-0.552E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842581224E+04 0.21893E-04 -0.16961E-01 896 0.692E-01 0.926E-02 DAV: 2 -0.142842608829E+04 -0.27605E-03 -0.36368E-03 1040 0.915E-02 0.600E-02 DAV: 3 -0.142842606579E+04 0.22497E-04 -0.11010E-04 1088 0.212E-02 0.351E-02 DAV: 4 -0.142842606393E+04 0.18542E-05 -0.50210E-05 944 0.152E-02 71 F= -.14284261E+04 E0= -.14284418E+04 d E =-.533181E-03 curvature: -1.59 expect dE=-0.267E-02 dE for cont linesearch -0.713E-05 trial: gam= 1.12917 g(F)= 0.167E-02 g(S)= 0.000E+00 ort =-0.236E-03 (trialstep = 0.178E+00) search vector abs. value= 0.170E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842621311E+04 -0.14732E-03 -0.56172E-02 896 0.397E-01 0.527E-02 DAV: 2 -0.142842630716E+04 -0.94047E-04 -0.11966E-03 1032 0.520E-02 0.341E-02 DAV: 3 -0.142842629953E+04 0.76264E-05 -0.28340E-05 792 0.119E-02 72 F= -.14284263E+04 E0= -.14284420E+04 d E =-.235594E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000236 1 .order -0.000222 -0.000251 -0.000193 step: 0.7138(harm= 0.7679) dis= 0.00278 next Energy= -1428.426604 (dE=-0.540E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842570841E+04 0.59874E-03 -0.50106E-01 896 0.119E+00 0.156E-01 DAV: 2 -0.142842650881E+04 -0.80040E-03 -0.10403E-02 1032 0.153E-01 0.102E-01 DAV: 3 -0.142842644506E+04 0.63756E-04 -0.27119E-04 1088 0.342E-02 0.599E-02 DAV: 4 -0.142842644554E+04 -0.48335E-06 -0.15394E-04 992 0.242E-02 0.165E-02 DAV: 5 -0.142842644502E+04 0.52281E-06 -0.25221E-05 752 0.114E-02 73 F= -.14284264E+04 E0= -.14284421E+04 d E =-.381084E-03 curvature: -4.60 expect dE=-0.198E-01 dE for cont linesearch -0.923E-04 ZBRENT: interpolating opt : 0.5259 next Energy= -1428.426500 (dE=-0.436E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842640211E+04 0.43432E-04 -0.61817E-02 896 0.416E-01 0.531E-02 DAV: 2 -0.142842649889E+04 -0.96781E-04 -0.12898E-03 1016 0.542E-02 0.354E-02 DAV: 3 -0.142842648950E+04 0.93949E-05 -0.32052E-05 840 0.121E-02 74 F= -.14284265E+04 E0= -.14284421E+04 d E =-.425562E-03 curvature: -2.73 expect dE=-0.684E-02 dE for cont linesearch -0.410E-07 trial: gam= 1.24084 g(F)= 0.250E-02 g(S)= 0.000E+00 ort = 0.160E-04 (trialstep = 0.147E+00) search vector abs. value= 0.287E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842670538E+04 -0.20648E-03 -0.65182E-02 896 0.426E-01 0.519E-02 DAV: 2 -0.142842681846E+04 -0.11308E-03 -0.14133E-03 1008 0.561E-02 0.343E-02 DAV: 3 -0.142842680901E+04 0.94498E-05 -0.30162E-05 856 0.119E-02 75 F= -.14284268E+04 E0= -.14284425E+04 d E =-.319514E-03 trial-energy change: -0.000320 1 .order -0.000320 -0.000370 -0.000270 step: 0.5420(harm= 0.5420) dis= 0.00282 next Energy= -1428.427173 (dE=-0.683E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842647962E+04 0.33884E-03 -0.46489E-01 896 0.114E+00 0.149E-01 DAV: 2 -0.142842722021E+04 -0.74059E-03 -0.95903E-03 1024 0.147E-01 0.961E-02 DAV: 3 -0.142842716309E+04 0.57121E-04 -0.24499E-04 1088 0.320E-02 0.556E-02 DAV: 4 -0.142842716490E+04 -0.18045E-05 -0.12817E-04 1024 0.222E-02 0.150E-02 DAV: 5 -0.142842716451E+04 0.38990E-06 -0.21160E-05 680 0.105E-02 76 F= -.14284272E+04 E0= -.14284430E+04 d E =-.675011E-03 curvature: -3.09 expect dE=-0.778E-02 dE for cont linesearch -0.140E-05 trial: gam= 1.09221 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.178E+00) search vector abs. value= 0.365E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842735691E+04 -0.19202E-03 -0.11661E-01 896 0.570E-01 0.732E-02 DAV: 2 -0.142842755092E+04 -0.19400E-03 -0.24341E-03 984 0.735E-02 0.486E-02 DAV: 3 -0.142842753638E+04 0.14539E-04 -0.59100E-05 1064 0.166E-02 0.288E-02 DAV: 4 -0.142842753675E+04 -0.37246E-06 -0.35952E-05 904 0.116E-02 77 F= -.14284275E+04 E0= -.14284434E+04 d E =-.372242E-03 trial-energy change: -0.000372 1 .order -0.000341 -0.000426 -0.000256 step: 0.4455(harm= 0.4455) dis= 0.00264 next Energy= -1428.427698 (dE=-0.534E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842741810E+04 0.11827E-03 -0.26574E-01 896 0.860E-01 0.111E-01 DAV: 2 -0.142842785622E+04 -0.43812E-03 -0.55615E-03 984 0.111E-01 0.739E-02 DAV: 3 -0.142842782192E+04 0.34309E-04 -0.13801E-04 1096 0.254E-02 0.441E-02 DAV: 4 -0.142842782302E+04 -0.11077E-05 -0.88130E-05 1008 0.181E-02 78 F= -.14284278E+04 E0= -.14284436E+04 d E =-.658516E-03 curvature: -3.39 expect dE=-0.669E-02 dE for cont linesearch -0.234E-06 trial: gam= 0.58657 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.502E-04 (trialstep = 0.231E+00) search vector abs. value= 0.146E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842809686E+04 -0.27494E-03 -0.81716E-02 896 0.480E-01 0.646E-02 DAV: 2 -0.142842823935E+04 -0.14249E-03 -0.18159E-03 1040 0.645E-02 0.413E-02 DAV: 3 -0.142842822858E+04 0.10770E-04 -0.48023E-05 1016 0.146E-02 0.245E-02 DAV: 4 -0.142842822875E+04 -0.17094E-06 -0.26296E-05 752 0.106E-02 79 F= -.14284282E+04 E0= -.14284440E+04 d E =-.405726E-03 trial-energy change: -0.000406 1 .order -0.000364 -0.000463 -0.000265 step: 0.3386(harm= 0.5398) dis= 0.00129 next Energy= -1428.428295 (dE=-0.471E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842831331E+04 -0.84730E-04 -0.17688E-02 896 0.223E-01 0.304E-02 DAV: 2 -0.142842834444E+04 -0.31130E-04 -0.39416E-04 1040 0.301E-02 0.191E-02 DAV: 3 -0.142842834188E+04 0.25604E-05 -0.86415E-06 560 0.691E-03 80 F= -.14284283E+04 E0= -.14284441E+04 d E =-.518854E-03 curvature: -1.13 expect dE=-0.836E-03 dE for cont linesearch -0.572E-04 ZBRENT: increasing intervall opt : 0.5536 next Energy= -1428.428465 (dE=-0.642E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842832017E+04 0.24270E-04 -0.69770E-02 896 0.444E-01 0.596E-02 DAV: 2 -0.142842843448E+04 -0.11432E-03 -0.14943E-03 1048 0.585E-02 0.380E-02 DAV: 3 -0.142842842536E+04 0.91252E-05 -0.40334E-05 936 0.131E-02 81 F= -.14284284E+04 E0= -.14284441E+04 d E =-.602334E-03 curvature: -2.44 expect dE=-0.435E-02 dE for cont linesearch -0.349E-06 trial: gam= 1.15917 g(F)= 0.178E-02 g(S)= 0.000E+00 ort =-0.457E-04 (trialstep = 0.203E+00) search vector abs. value= 0.213E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842857981E+04 -0.14533E-03 -0.90189E-02 896 0.501E-01 0.680E-02 DAV: 2 -0.142842871877E+04 -0.13896E-03 -0.18406E-03 1008 0.646E-02 0.440E-02 DAV: 3 -0.142842870836E+04 0.10411E-04 -0.54711E-05 1024 0.148E-02 0.255E-02 DAV: 4 -0.142842870900E+04 -0.64076E-06 -0.27011E-05 744 0.107E-02 82 F= -.14284287E+04 E0= -.14284443E+04 d E =-.283639E-03 trial-energy change: -0.000284 1 .order -0.000266 -0.000351 -0.000181 step: 0.4179(harm= 0.4179) dis= 0.00203 next Energy= -1428.428787 (dE=-0.361E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842869524E+04 0.13116E-04 -0.10298E-01 896 0.535E-01 0.700E-02 DAV: 2 -0.142842886804E+04 -0.17280E-03 -0.21895E-03 1000 0.700E-02 0.458E-02 DAV: 3 -0.142842885503E+04 0.13009E-04 -0.57686E-05 1032 0.157E-02 0.272E-02 DAV: 4 -0.142842885522E+04 -0.19486E-06 -0.31548E-05 808 0.112E-02 83 F= -.14284289E+04 E0= -.14284444E+04 d E =-.429864E-03 curvature: -2.57 expect dE=-0.445E-02 dE for cont linesearch -0.207E-05 trial: gam= 0.59273 g(F)= 0.173E-02 g(S)= 0.000E+00 ort = 0.131E-03 (trialstep = 0.246E+00) search vector abs. value= 0.937E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842909858E+04 -0.24355E-03 -0.60525E-02 896 0.412E-01 0.549E-02 DAV: 2 -0.142842920340E+04 -0.10482E-03 -0.13597E-03 1040 0.560E-02 0.358E-02 DAV: 3 -0.142842919442E+04 0.89781E-05 -0.39508E-05 904 0.133E-02 84 F= -.14284292E+04 E0= -.14284448E+04 d E =-.339204E-03 trial-energy change: -0.000339 1 .order -0.000328 -0.000444 -0.000212 step: 0.4698(harm= 0.4698) dis= 0.00150 next Energy= -1428.429280 (dE=-0.424E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842920354E+04 -0.13835E-06 -0.49530E-02 896 0.373E-01 0.529E-02 DAV: 2 -0.142842927980E+04 -0.76261E-04 -0.10566E-03 1048 0.497E-02 0.341E-02 DAV: 3 -0.142842927254E+04 0.72610E-05 -0.33883E-05 856 0.122E-02 85 F= -.14284293E+04 E0= -.14284450E+04 d E =-.417320E-03 curvature: -1.22 expect dE=-0.166E-02 dE for cont linesearch -0.195E-05 trial: gam= 1.02477 g(F)= 0.136E-02 g(S)= 0.000E+00 ort =-0.123E-03 (trialstep = 0.249E+00) search vector abs. value= 0.109E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842939812E+04 -0.11832E-03 -0.71481E-02 896 0.446E-01 0.595E-02 DAV: 2 -0.142842951377E+04 -0.11565E-03 -0.14930E-03 1024 0.579E-02 0.388E-02 DAV: 3 -0.142842950453E+04 0.92380E-05 -0.40092E-05 960 0.132E-02 86 F= -.14284295E+04 E0= -.14284453E+04 d E =-.231989E-03 trial-energy change: -0.000232 1 .order -0.000231 -0.000308 -0.000153 step: 0.4954(harm= 0.4954) dis= 0.00177 next Energy= -1428.429579 (dE=-0.307E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842947861E+04 0.35160E-04 -0.70275E-02 896 0.442E-01 0.596E-02 DAV: 2 -0.142842958967E+04 -0.11106E-03 -0.14424E-03 1016 0.570E-02 0.386E-02 DAV: 3 -0.142842958144E+04 0.82329E-05 -0.40368E-05 952 0.130E-02 87 F= -.14284296E+04 E0= -.14284454E+04 d E =-.308895E-03 curvature: -2.19 expect dE=-0.366E-02 dE for cont linesearch -0.901E-08 trial: gam= 0.86127 g(F)= 0.167E-02 g(S)= 0.000E+00 ort =-0.671E-05 (trialstep = 0.298E+00) search vector abs. value= 0.978E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842978403E+04 -0.19436E-03 -0.93296E-02 896 0.509E-01 0.676E-02 DAV: 2 -0.142842993725E+04 -0.15322E-03 -0.19966E-03 1024 0.671E-02 0.443E-02 DAV: 3 -0.142842992573E+04 0.11515E-04 -0.55482E-05 1048 0.150E-02 0.258E-02 DAV: 4 -0.142842992615E+04 -0.42244E-06 -0.28851E-05 776 0.112E-02 88 F= -.14284299E+04 E0= -.14284457E+04 d E =-.344718E-03 trial-energy change: -0.000345 1 .order -0.000320 -0.000496 -0.000144 step: 0.4197(harm= 0.4197) dis= 0.00137 next Energy= -1428.429931 (dE=-0.349E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842994790E+04 -0.22163E-04 -0.15889E-02 896 0.210E-01 0.279E-02 DAV: 2 -0.142842997641E+04 -0.28511E-04 -0.35648E-04 1024 0.283E-02 0.181E-02 DAV: 3 -0.142842997408E+04 0.23210E-05 -0.75598E-06 560 0.655E-03 89 F= -.14284300E+04 E0= -.14284457E+04 d E =-.392648E-03 curvature: -1.23 expect dE=-0.131E-02 dE for cont linesearch -0.502E-05 trial: gam= 0.55783 g(F)= 0.107E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.322E+00) search vector abs. value= 0.433E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843016193E+04 -0.18552E-03 -0.50441E-02 896 0.376E-01 0.501E-02 DAV: 2 -0.142843024781E+04 -0.85881E-04 -0.11349E-03 1024 0.510E-02 0.323E-02 DAV: 3 -0.142843024073E+04 0.70771E-05 -0.34735E-05 880 0.114E-02 90 F= -.14284302E+04 E0= -.14284459E+04 d E =-.266649E-03 trial-energy change: -0.000267 1 .order -0.000269 -0.000379 -0.000158 step: 0.5533(harm= 0.5533) dis= 0.00113 next Energy= -1428.430300 (dE=-0.325E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843025666E+04 -0.88462E-05 -0.25657E-02 896 0.268E-01 0.384E-02 DAV: 2 -0.142843029653E+04 -0.39873E-04 -0.55103E-04 1032 0.357E-02 0.243E-02 DAV: 3 -0.142843029320E+04 0.33271E-05 -0.17668E-05 672 0.834E-03 91 F= -.14284303E+04 E0= -.14284460E+04 d E =-.319119E-03 curvature: -1.02 expect dE=-0.104E-02 dE for cont linesearch -0.291E-07 trial: gam= 1.11519 g(F)= 0.102E-02 g(S)= 0.000E+00 ort =-0.111E-04 (trialstep = 0.250E+00) search vector abs. value= 0.638E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843041092E+04 -0.11439E-03 -0.44845E-02 896 0.351E-01 0.469E-02 DAV: 2 -0.142843048526E+04 -0.74344E-04 -0.97005E-04 1008 0.463E-02 0.304E-02 DAV: 3 -0.142843047968E+04 0.55758E-05 -0.26026E-05 792 0.102E-02 92 F= -.14284305E+04 E0= -.14284462E+04 d E =-.186481E-03 trial-energy change: -0.000186 1 .order -0.000188 -0.000252 -0.000123 step: 0.4900(harm= 0.4900) dis= 0.00129 next Energy= -1428.430540 (dE=-0.247E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843047347E+04 0.11789E-04 -0.41085E-02 896 0.336E-01 0.459E-02 DAV: 2 -0.142843053907E+04 -0.65602E-04 -0.87080E-04 1008 0.440E-02 0.295E-02 DAV: 3 -0.142843053433E+04 0.47395E-05 -0.24510E-05 792 0.978E-03 93 F= -.14284305E+04 E0= -.14284463E+04 d E =-.241130E-03 curvature: -1.55 expect dE=-0.202E-02 dE for cont linesearch -0.521E-07 trial: gam= 1.13234 g(F)= 0.130E-02 g(S)= 0.000E+00 ort =-0.146E-04 (trialstep = 0.201E+00) search vector abs. value= 0.945E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843067913E+04 -0.14006E-03 -0.43618E-02 896 0.345E-01 0.457E-02 DAV: 2 -0.142843075029E+04 -0.71156E-04 -0.91718E-04 1008 0.448E-02 0.296E-02 DAV: 3 -0.142843074539E+04 0.48973E-05 -0.22379E-05 792 0.960E-03 94 F= -.14284307E+04 E0= -.14284464E+04 d E =-.211060E-03 trial-energy change: -0.000211 1 .order -0.000214 -0.000259 -0.000169 step: 0.5801(harm= 0.5801) dis= 0.00184 next Energy= -1428.430908 (dE=-0.373E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843065272E+04 0.97567E-04 -0.15506E-01 896 0.650E-01 0.840E-02 DAV: 2 -0.142843091149E+04 -0.25877E-03 -0.32915E-03 1016 0.846E-02 0.548E-02 DAV: 3 -0.142843089364E+04 0.17853E-04 -0.82873E-05 1072 0.178E-02 0.321E-02 DAV: 4 -0.142843089479E+04 -0.11490E-05 -0.45150E-05 904 0.134E-02 95 F= -.14284309E+04 E0= -.14284465E+04 d E =-.360453E-03 curvature: -2.13 expect dE=-0.364E-02 dE for cont linesearch -0.125E-04 trial: gam= 1.34128 g(F)= 0.171E-02 g(S)= 0.000E+00 ort =-0.235E-03 (trialstep = 0.145E+00) search vector abs. value= 0.181E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843103105E+04 -0.13741E-03 -0.43403E-02 896 0.343E-01 0.442E-02 DAV: 2 -0.142843110769E+04 -0.76643E-04 -0.93806E-04 992 0.448E-02 0.287E-02 DAV: 3 -0.142843110265E+04 0.50426E-05 -0.18884E-05 760 0.955E-03 96 F= -.14284311E+04 E0= -.14284467E+04 d E =-.207866E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000208 1 .order -0.000193 -0.000202 -0.000184 step: 0.5792(harm= 1.6342) dis= 0.00255 next Energy= -1428.432032 (dE=-0.114E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843078287E+04 0.32483E-03 -0.38562E-01 896 0.102E+00 0.129E-01 DAV: 2 -0.142843143218E+04 -0.64931E-03 -0.81083E-03 992 0.132E-01 0.852E-02 DAV: 3 -0.142843138935E+04 0.42828E-04 -0.18961E-04 1096 0.272E-02 0.496E-02 DAV: 4 -0.142843139282E+04 -0.34659E-05 -0.10288E-04 1000 0.201E-02 0.130E-02 DAV: 5 -0.142843139295E+04 -0.13052E-06 -0.17283E-05 664 0.912E-03 97 F= -.14284314E+04 E0= -.14284470E+04 d E =-.498161E-03 curvature: -5.29 expect dE=-0.111E-01 dE for cont linesearch -0.553E-07 trial: gam= 1.09092 g(F)= 0.211E-02 g(S)= 0.000E+00 ort =-0.138E-04 (trialstep = 0.178E+00) search vector abs. value= 0.236E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843157012E+04 -0.17731E-03 -0.86088E-02 896 0.484E-01 0.609E-02 DAV: 2 -0.142843172404E+04 -0.15391E-03 -0.18798E-03 992 0.632E-02 0.401E-02 DAV: 3 -0.142843171435E+04 0.96854E-05 -0.41122E-05 952 0.129E-02 98 F= -.14284317E+04 E0= -.14284474E+04 d E =-.321405E-03 trial-energy change: -0.000321 1 .order -0.000312 -0.000372 -0.000252 step: 0.5506(harm= 0.5506) dis= 0.00294 next Energy= -1428.431969 (dE=-0.576E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843135666E+04 0.36737E-03 -0.37703E-01 896 0.101E+00 0.129E-01 DAV: 2 -0.142843199326E+04 -0.63659E-03 -0.80045E-03 992 0.131E-01 0.853E-02 DAV: 3 -0.142843195085E+04 0.42406E-04 -0.19541E-04 1088 0.271E-02 0.496E-02 DAV: 4 -0.142843195333E+04 -0.24758E-05 -0.95979E-05 1016 0.196E-02 99 F= -.14284320E+04 E0= -.14284477E+04 d E =-.560380E-03 curvature: -3.10 expect dE=-0.774E-02 dE for cont linesearch -0.446E-04 ZBRENT: interpolating opt : 0.4420 next Energy= -1428.431985 (dE=-0.592E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843189794E+04 0.52906E-04 -0.31679E-02 896 0.294E-01 0.351E-02 DAV: 2 -0.142843195033E+04 -0.52383E-04 -0.68207E-04 976 0.382E-02 0.243E-02 DAV: 3 -0.142843194543E+04 0.49018E-05 -0.14481E-05 688 0.755E-03 100 F= -.14284319E+04 E0= -.14284477E+04 d E =-.552480E-03 curvature: -2.20 expect dE=-0.346E-02 dE for cont linesearch -0.807E-05 trial: gam= 0.70719 g(F)= 0.157E-02 g(S)= 0.000E+00 ort = 0.294E-03 (trialstep = 0.230E+00) search vector abs. value= 0.138E-01