running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 260 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.115841952221E+05 0.11584E+05 -0.58308E+05 2816 0.170E+03 DAV: 2 0.175439570406E+03 -0.11409E+05 -0.11070E+05 3776 0.375E+02 DAV: 3 -0.145873019164E+04 -0.16342E+04 -0.16280E+04 3392 0.143E+02 DAV: 4 -0.150439382724E+04 -0.45664E+02 -0.45483E+02 3456 0.266E+01 DAV: 5 -0.150724728525E+04 -0.28535E+01 -0.28518E+01 4800 0.453E+00 0.179E+02 DAV: 6 -0.135141397296E+04 0.15583E+03 -0.68808E+02 3424 0.294E+01 0.105E+02 DAV: 7 -0.135095717023E+04 0.45680E+00 -0.43962E+01 3488 0.808E+00 0.154E+01 DAV: 8 -0.135056756014E+04 0.38961E+00 -0.25737E+00 3712 0.239E+00 0.580E+00 DAV: 9 -0.135039881798E+04 0.16874E+00 -0.57663E-01 3392 0.142E+00 0.160E+00 DAV: 10 -0.135034446126E+04 0.54357E-01 -0.17759E-01 3424 0.839E-01 0.847E-01 DAV: 11 -0.135031749472E+04 0.26967E-01 -0.64137E-02 3360 0.529E-01 0.455E-01 DAV: 12 -0.135029916000E+04 0.18335E-01 -0.22854E-02 3392 0.384E-01 0.219E-01 DAV: 13 -0.135029149143E+04 0.76686E-02 -0.14318E-02 3264 0.327E-01 0.145E-01 DAV: 14 -0.135029158940E+04 -0.97963E-04 -0.12378E-02 3328 0.333E-01 0.874E-02 DAV: 15 -0.135029588381E+04 -0.42944E-02 -0.10729E-02 3456 0.188E-01 0.865E-02 DAV: 16 -0.135029743929E+04 -0.15555E-02 -0.24867E-03 3296 0.686E-02 0.726E-02 DAV: 17 -0.135029855409E+04 -0.11148E-02 -0.26975E-04 3776 0.239E-02 0.429E-02 DAV: 18 -0.135030072131E+04 -0.21672E-02 -0.18888E-04 3200 0.259E-02 0.208E-02 DAV: 19 -0.135030171822E+04 -0.99691E-03 -0.11039E-04 3104 0.164E-02 0.202E-02 DAV: 20 -0.135030237555E+04 -0.65733E-03 -0.44329E-05 3040 0.844E-03 0.996E-03 DAV: 21 -0.135030307412E+04 -0.69857E-03 -0.21633E-05 2656 0.626E-03 0.650E-03 DAV: 22 -0.135030370845E+04 -0.63433E-03 -0.27536E-05 2816 0.705E-03 0.506E-03 DAV: 23 -0.135030403664E+04 -0.32819E-03 -0.12176E-05 2592 0.513E-03 0.284E-03 DAV: 24 -0.135030418647E+04 -0.14983E-03 -0.25556E-06 2240 0.289E-03 0.248E-03 DAV: 25 -0.135030430504E+04 -0.11857E-03 -0.19141E-06 2272 0.214E-03 0.130E-03 DAV: 26 -0.135030436027E+04 -0.55234E-04 -0.88862E-08 2176 0.119E-03 0.890E-04 DAV: 27 -0.135030438617E+04 -0.25894E-04 0.69706E-07 2240 0.731E-04 0.511E-04 DAV: 28 -0.135030440059E+04 -0.14429E-04 0.93098E-07 2176 0.480E-04 0.331E-04 DAV: 29 -0.135030440820E+04 -0.76033E-05 0.11171E-06 2208 0.389E-04 1 F= -.13721810E+04 E0= -.13721810E+04 d E =-.137218E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.693E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.693E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030488093E+04 -0.48034E-03 -0.11218E+00 2944 0.143E+00 0.607E-01 DAV: 2 -0.135030720266E+04 -0.23217E-02 -0.31015E-02 3424 0.225E-01 0.195E-01 DAV: 3 -0.135030682996E+04 0.37270E-03 -0.11531E-03 3424 0.517E-02 0.970E-02 DAV: 4 -0.135030673335E+04 0.96607E-04 -0.57405E-04 3328 0.350E-02 0.403E-02 DAV: 5 -0.135030671972E+04 0.13635E-04 -0.10640E-04 3616 0.185E-02 0.198E-02 DAV: 6 -0.135030671823E+04 0.14880E-05 -0.23365E-05 3136 0.761E-03 2 F= -.13721828E+04 E0= -.13721828E+04 d E =-.180767E-02 trial-energy change: -0.001808 1 .order -0.001795 -0.006932 0.003341 step: 0.6748(harm= 0.6748) dis= 0.00168 next Energy= -1372.183309 (dE=-0.234E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030689640E+04 -0.17668E-03 -0.11838E-01 3008 0.465E-01 0.195E-01 DAV: 2 -0.135030714053E+04 -0.24413E-03 -0.32759E-03 3424 0.731E-02 0.646E-02 DAV: 3 -0.135030710445E+04 0.36085E-04 -0.12342E-04 3328 0.168E-02 0.320E-02 DAV: 4 -0.135030709807E+04 0.63767E-05 -0.62365E-05 3264 0.112E-02 3 F= -.13721833E+04 E0= -.13721833E+04 d E =-.235294E-02 curvature: -0.34 expect dE=-0.288E-02 dE for cont linesearch -0.794E-06 trial: gam= 1.21223 g(F)= 0.853E-02 g(S)= 0.000E+00 ort = 0.128E-03 (trialstep = 0.341E+00) search vector abs. value= 0.190E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030846135E+04 -0.13569E-02 -0.31036E-01 2944 0.757E-01 0.284E-01 DAV: 2 -0.135030907256E+04 -0.61120E-03 -0.78861E-03 3424 0.113E-01 0.926E-02 DAV: 3 -0.135030898883E+04 0.83721E-04 -0.25090E-04 3456 0.241E-02 0.459E-02 DAV: 4 -0.135030896437E+04 0.24465E-04 -0.14159E-04 3328 0.183E-02 0.177E-02 DAV: 5 -0.135030896104E+04 0.33254E-05 -0.25352E-05 3200 0.897E-03 4 F= -.13721853E+04 E0= -.13721853E+04 d E =-.196490E-02 trial-energy change: -0.001965 1 .order -0.002017 -0.002959 -0.001076 step: 0.6198(harm= 0.5353) dis= 0.00225 next Energy= -1372.185700 (dE=-0.238E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030878140E+04 0.18297E-03 -0.20832E-01 2944 0.620E-01 0.236E-01 DAV: 2 -0.135030919128E+04 -0.40988E-03 -0.53601E-03 3392 0.935E-02 0.757E-02 DAV: 3 -0.135030913146E+04 0.59827E-04 -0.17366E-04 3424 0.207E-02 0.377E-02 DAV: 4 -0.135030911261E+04 0.18850E-04 -0.98410E-05 3264 0.159E-02 0.151E-02 DAV: 5 -0.135030910984E+04 0.27634E-05 -0.19488E-05 3072 0.815E-03 5 F= -.13721855E+04 E0= -.13721855E+04 d E =-.219489E-02 curvature: -0.48 expect dE=-0.316E-02 dE for cont linesearch -0.407E-04 trial: gam= 0.92666 g(F)= 0.664E-02 g(S)= 0.000E+00 ort =-0.128E-02 (trialstep = 0.366E+00) search vector abs. value= 0.206E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030962354E+04 -0.51094E-03 -0.34018E-01 2944 0.788E-01 0.225E-01 DAV: 2 -0.135031033049E+04 -0.70695E-03 -0.82505E-03 3296 0.117E-01 0.872E-02 DAV: 3 -0.135031026342E+04 0.67072E-04 -0.22741E-04 3456 0.240E-02 0.467E-02 DAV: 4 -0.135031024752E+04 0.15904E-04 -0.11869E-04 3296 0.168E-02 0.170E-02 DAV: 5 -0.135031024742E+04 0.99564E-07 -0.21817E-05 3008 0.826E-03 6 F= -.13721867E+04 E0= -.13721867E+04 d E =-.122894E-02 trial-energy change: -0.001229 1 .order -0.001237 -0.001997 -0.000477 step: 0.4809(harm= 0.4809) dis= 0.00178 next Energy= -1372.186830 (dE=-0.131E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031022987E+04 0.17651E-04 -0.33494E-02 3200 0.247E-01 0.724E-02 DAV: 2 -0.135031029916E+04 -0.69296E-04 -0.81673E-04 3200 0.368E-02 0.278E-02 DAV: 3 -0.135031029282E+04 0.63472E-05 -0.20761E-05 2880 0.777E-03 7 F= -.13721868E+04 E0= -.13721868E+04 d E =-.130239E-02 curvature: -0.91 expect dE=-0.445E-02 dE for cont linesearch -0.897E-07 trial: gam= 0.40775 g(F)= 0.490E-02 g(S)= 0.000E+00 ort =-0.451E-04 (trialstep = 0.389E+00) search vector abs. value= 0.829E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031130524E+04 -0.10061E-02 -0.17031E-01 3040 0.555E-01 0.204E-01 DAV: 2 -0.135031164318E+04 -0.33793E-03 -0.42588E-03 3296 0.850E-02 0.665E-02 DAV: 3 -0.135031160644E+04 0.36738E-04 -0.14174E-04 3488 0.178E-02 0.360E-02 DAV: 4 -0.135031159660E+04 0.98444E-05 -0.71443E-05 3264 0.128E-02 8 F= -.13721883E+04 E0= -.13721883E+04 d E =-.145959E-02 trial-energy change: -0.001460 1 .order -0.001423 -0.001897 -0.000949 step: 0.7780(harm= 0.7780) dis= 0.00207 next Energy= -1372.188718 (dE=-0.190E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031171746E+04 -0.11102E-03 -0.17122E-01 2944 0.557E-01 0.208E-01 DAV: 2 -0.135031205670E+04 -0.33924E-03 -0.43630E-03 3328 0.861E-02 0.683E-02 DAV: 3 -0.135031201638E+04 0.40324E-04 -0.14869E-04 3488 0.185E-02 0.364E-02 DAV: 4 -0.135031200554E+04 0.10841E-04 -0.77458E-05 3296 0.132E-02 0.143E-02 DAV: 5 -0.135031200445E+04 0.10818E-05 -0.10841E-05 2336 0.667E-03 9 F= -.13721888E+04 E0= -.13721888E+04 d E =-.202093E-02 curvature: -0.66 expect dE=-0.466E-02 dE for cont linesearch -0.772E-05 trial: gam= 1.43447 g(F)= 0.705E-02 g(S)= 0.000E+00 ort = 0.311E-03 (trialstep = 0.155E+00) search vector abs. value= 0.250E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031252002E+04 -0.51448E-03 -0.69081E-02 3136 0.354E-01 0.127E-01 DAV: 2 -0.135031265957E+04 -0.13955E-03 -0.17274E-03 3232 0.538E-02 0.385E-02 DAV: 3 -0.135031264723E+04 0.12337E-04 -0.54408E-05 3264 0.109E-02 0.213E-02 DAV: 4 -0.135031264422E+04 0.30109E-05 -0.27932E-05 3072 0.792E-03 10 F= -.13721899E+04 E0= -.13721899E+04 d E =-.101041E-02 trial-energy change: -0.001010 1 .order -0.000995 -0.001160 -0.000829 step: 0.5429(harm= 0.5429) dis= 0.00276 next Energy= -1372.190876 (dE=-0.203E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031214979E+04 0.49744E-03 -0.43519E-01 2944 0.887E-01 0.317E-01 DAV: 2 -0.135031300415E+04 -0.85436E-03 -0.10857E-02 3296 0.135E-01 0.988E-02 DAV: 3 -0.135031292329E+04 0.80861E-04 -0.37560E-04 3456 0.282E-02 0.545E-02 DAV: 4 -0.135031289726E+04 0.26024E-04 -0.18306E-04 3296 0.203E-02 0.211E-02 DAV: 5 -0.135031289513E+04 0.21322E-05 -0.26389E-05 2976 0.950E-03 11 F= -.13721910E+04 E0= -.13721910E+04 d E =-.218701E-02 curvature: -0.91 expect dE=-0.306E-02 dE for cont linesearch -0.128E-04 trial: gam= 0.51529 g(F)= 0.339E-02 g(S)= 0.000E+00 ort = 0.594E-03 (trialstep = 0.232E+00) search vector abs. value= 0.106E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031320106E+04 -0.30379E-03 -0.58413E-02 3104 0.323E-01 0.991E-02 DAV: 2 -0.135031332956E+04 -0.12850E-03 -0.14808E-03 3328 0.495E-02 0.418E-02 DAV: 3 -0.135031331995E+04 0.96101E-05 -0.35759E-05 3328 0.964E-03 12 F= -.13721918E+04 E0= -.13721918E+04 d E =-.756683E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000757 1 .order -0.000752 -0.000858 -0.000647 step: 0.9295(harm= 0.9465) dis= 0.00301 next Energy= -1372.192775 (dE=-0.175E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031232792E+04 0.10016E-02 -0.52364E-01 2944 0.966E-01 0.297E-01 DAV: 2 -0.135031345522E+04 -0.11273E-02 -0.13044E-02 3264 0.147E-01 0.127E-01 DAV: 3 -0.135031336308E+04 0.92137E-04 -0.33290E-04 3488 0.288E-02 0.683E-02 DAV: 4 -0.135031334053E+04 0.22551E-04 -0.17444E-04 3360 0.209E-02 0.213E-02 DAV: 5 -0.135031334069E+04 -0.15262E-06 -0.35520E-05 3296 0.102E-02 13 F= -.13721928E+04 E0= -.13721928E+04 d E =-.176926E-02 curvature: -1.36 expect dE=-0.107E-01 dE for cont linesearch -0.307E-05 trial: gam= 2.37351 g(F)= 0.784E-02 g(S)= 0.000E+00 ort = 0.155E-03 (trialstep = 0.577E-01) search vector abs. value= 0.685E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031354294E+04 -0.20241E-03 -0.22810E-02 3008 0.202E-01 0.476E-02 DAV: 2 -0.135031359388E+04 -0.50940E-04 -0.55717E-04 3296 0.302E-02 0.196E-02 DAV: 3 -0.135031359167E+04 0.22092E-05 -0.88216E-06 2304 0.546E-03 14 F= -.13721933E+04 E0= -.13721933E+04 d E =-.455781E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000456 1 .order -0.000458 -0.000474 -0.000441 step: 0.2309(harm= 0.8434) dis= 0.00186 next Energy= -1372.196259 (dE=-0.346E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031375284E+04 -0.15896E-03 -0.20421E-01 2944 0.604E-01 0.140E-01 DAV: 2 -0.135031417804E+04 -0.42520E-03 -0.48091E-03 3264 0.889E-02 0.600E-02 DAV: 3 -0.135031415418E+04 0.23855E-04 -0.10842E-04 3520 0.156E-02 0.367E-02 DAV: 4 -0.135031414966E+04 0.45199E-05 -0.89586E-05 3264 0.142E-02 15 F= -.13721944E+04 E0= -.13721944E+04 d E =-.162701E-02 curvature: -1.38 expect dE=-0.671E-02 dE for cont linesearch -0.575E-03 ZBRENT: increasing intervall opt : 0.5774 next Energy= -1372.195477 (dE=-0.268E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031276324E+04 0.13909E-02 -0.82374E-01 2880 0.121E+00 0.282E-01 DAV: 2 -0.135031452163E+04 -0.17584E-02 -0.19813E-02 3232 0.180E-01 0.121E-01 DAV: 3 -0.135031441958E+04 0.10204E-03 -0.45239E-04 3520 0.323E-02 0.741E-02 DAV: 4 -0.135031439362E+04 0.25965E-04 -0.41206E-04 3328 0.299E-02 0.285E-02 DAV: 5 -0.135031439161E+04 0.20127E-05 -0.69541E-05 3456 0.131E-02 16 F= -.13721959E+04 E0= -.13721959E+04 d E =-.309025E-02 curvature: -2.53 expect dE=-0.121E-01 dE for cont linesearch -0.247E-03 ZBRENT: increasing intervall opt : 1.2702 next Energy= -1372.195774 (dE=-0.298E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135030480507E+04 0.95886E-02 -0.32875E+00 2816 0.242E+00 0.560E-01 DAV: 2 -0.135031187136E+04 -0.70663E-02 -0.78803E-02 3232 0.359E-01 0.240E-01 DAV: 3 -0.135031146156E+04 0.40980E-03 -0.17588E-03 3552 0.634E-02 0.147E-01 DAV: 4 -0.135031134477E+04 0.11679E-03 -0.15988E-03 3328 0.588E-02 0.554E-02 DAV: 5 -0.135031133613E+04 0.86383E-05 -0.27545E-04 3520 0.258E-02 0.291E-02 DAV: 6 -0.135031133841E+04 -0.22745E-05 -0.86283E-05 3136 0.118E-02 17 F= -.13721953E+04 E0= -.13721953E+04 d E =-.245856E-02 curvature: 1.16 expect dE= 0.231E-01 dE for cont linesearch 0.339E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8314 next Energy= -1372.196217 (dE=-0.342E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031124303E+04 0.93104E-04 -0.13176E+00 2880 0.153E+00 0.347E-01 DAV: 2 -0.135031403800E+04 -0.27950E-02 -0.31356E-02 3296 0.227E-01 0.153E-01 DAV: 3 -0.135031386914E+04 0.16886E-03 -0.69966E-04 3552 0.398E-02 0.934E-02 DAV: 4 -0.135031382655E+04 0.42588E-04 -0.63940E-04 3328 0.369E-02 0.346E-02 DAV: 5 -0.135031382438E+04 0.21698E-05 -0.10764E-04 3584 0.162E-02 0.178E-02 DAV: 6 -0.135031382658E+04 -0.21973E-05 -0.29267E-05 2944 0.704E-03 18 F= -.13721962E+04 E0= -.13721962E+04 d E =-.341634E-02 curvature: -1.13 expect dE=-0.898E-02 dE for cont linesearch -0.220E-06 trial: gam= 0.94373 g(F)= 0.797E-02 g(S)= 0.000E+00 ort = 0.116E-03 (trialstep = 0.210E+00) search vector abs. value= 0.692E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031390100E+04 -0.76623E-04 -0.28724E-01 2944 0.714E-01 0.198E-01 DAV: 2 -0.135031453962E+04 -0.63862E-03 -0.72931E-03 3328 0.110E-01 0.941E-02 DAV: 3 -0.135031449497E+04 0.44653E-04 -0.18320E-04 3520 0.211E-02 0.527E-02 DAV: 4 -0.135031448638E+04 0.85917E-05 -0.11480E-04 3264 0.157E-02 0.173E-02 DAV: 5 -0.135031448528E+04 0.10990E-05 -0.18397E-05 2656 0.787E-03 19 F= -.13721975E+04 E0= -.13721975E+04 d E =-.128599E-02 trial-energy change: -0.001286 1 .order -0.001296 -0.001700 -0.000893 step: 0.4432(harm= 0.4432) dis= 0.00357 next Energy= -1372.198005 (dE=-0.179E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031356415E+04 0.92223E-03 -0.35261E-01 2944 0.791E-01 0.223E-01 DAV: 2 -0.135031436092E+04 -0.79677E-03 -0.90187E-03 3296 0.122E-01 0.103E-01 DAV: 3 -0.135031430845E+04 0.52471E-04 -0.22145E-04 3456 0.233E-02 0.577E-02 DAV: 4 -0.135031429925E+04 0.91955E-05 -0.13583E-04 3296 0.170E-02 0.189E-02 DAV: 5 -0.135031429810E+04 0.11543E-05 -0.24135E-05 3008 0.872E-03 20 F= -.13721980E+04 E0= -.13721980E+04 d E =-.179063E-02 curvature: -1.90 expect dE=-0.971E-02 dE for cont linesearch -0.610E-06 trial: gam= 0.60748 g(F)= 0.512E-02 g(S)= 0.000E+00 ort = 0.149E-03 (trialstep = 0.257E+00) search vector abs. value= 0.308E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031454446E+04 -0.24521E-03 -0.20711E-01 2944 0.606E-01 0.155E-01 DAV: 2 -0.135031499135E+04 -0.44689E-03 -0.49189E-03 3296 0.896E-02 0.695E-02 DAV: 3 -0.135031496289E+04 0.28462E-04 -0.97930E-05 3520 0.157E-02 0.412E-02 DAV: 4 -0.135031495856E+04 0.43257E-05 -0.84943E-05 3264 0.140E-02 21 F= -.13721992E+04 E0= -.13721992E+04 d E =-.114535E-02 trial-energy change: -0.001145 1 .order -0.001096 -0.001338 -0.000853 step: 0.4696(harm= 0.7084) dis= 0.00266 next Energy= -1372.199531 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031492832E+04 0.34572E-04 -0.14304E-01 2944 0.503E-01 0.131E-01 DAV: 2 -0.135031523554E+04 -0.30723E-03 -0.34471E-03 3328 0.750E-02 0.595E-02 DAV: 3 -0.135031521479E+04 0.20753E-04 -0.71086E-05 3520 0.136E-02 0.350E-02 DAV: 4 -0.135031521165E+04 0.31460E-05 -0.66134E-05 3232 0.124E-02 22 F= -.13721998E+04 E0= -.13721998E+04 d E =-.179992E-02 curvature: -1.51 expect dE=-0.542E-02 dE for cont linesearch -0.224E-03 ZBRENT: increasing intervall opt : 0.8952 next Energy= -1372.200212 (dE=-0.221E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031379700E+04 0.14178E-02 -0.57019E-01 2880 0.100E+00 0.259E-01 DAV: 2 -0.135031501680E+04 -0.12198E-02 -0.13572E-02 3264 0.149E-01 0.117E-01 DAV: 3 -0.135031493438E+04 0.82415E-04 -0.28670E-04 3552 0.266E-02 0.692E-02 DAV: 4 -0.135031491464E+04 0.19741E-04 -0.26227E-04 3296 0.247E-02 0.206E-02 DAV: 5 -0.135031491335E+04 0.12949E-05 -0.46823E-05 3360 0.110E-02 23 F= -.13722003E+04 E0= -.13722003E+04 d E =-.230424E-02 curvature: -2.74 expect dE=-0.247E-01 dE for cont linesearch -0.406E-08 trial: gam= 1.77732 g(F)= 0.902E-02 g(S)= 0.000E+00 ort =-0.675E-05 (trialstep = 0.111E+00) search vector abs. value= 0.106E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031516827E+04 -0.25363E-03 -0.13755E-01 2944 0.492E-01 0.105E-01 DAV: 2 -0.135031546516E+04 -0.29689E-03 -0.32843E-03 3296 0.734E-02 0.489E-02 DAV: 3 -0.135031545054E+04 0.14611E-04 -0.65760E-05 3552 0.128E-02 0.285E-02 DAV: 4 -0.135031545042E+04 0.12026E-06 -0.45561E-05 3232 0.100E-02 24 F= -.13722012E+04 E0= -.13722012E+04 d E =-.901152E-03 trial-energy change: -0.000901 1 .order -0.000869 -0.001003 -0.000734 step: 0.4156(harm= 0.4156) dis= 0.00450 next Energy= -1372.202180 (dE=-0.187E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031382066E+04 0.16299E-02 -0.10259E+00 2816 0.134E+00 0.283E-01 DAV: 2 -0.135031597613E+04 -0.21555E-02 -0.24003E-02 3200 0.199E-01 0.136E-01 DAV: 3 -0.135031585643E+04 0.11970E-03 -0.50704E-04 3584 0.344E-02 0.791E-02 DAV: 4 -0.135031582867E+04 0.27761E-04 -0.35391E-04 3264 0.278E-02 0.264E-02 DAV: 5 -0.135031582950E+04 -0.83617E-06 -0.59016E-05 3392 0.130E-02 25 F= -.13722026E+04 E0= -.13722026E+04 d E =-.227252E-02 curvature: -2.46 expect dE=-0.768E-02 dE for cont linesearch -0.927E-04 ZBRENT: extrapolating opt : 0.5485 next Energy= -1372.202715 (dE=-0.241E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031511388E+04 0.71479E-03 -0.19496E-01 2944 0.586E-01 0.126E-01 DAV: 2 -0.135031552939E+04 -0.41551E-03 -0.46065E-03 3232 0.871E-02 0.585E-02 DAV: 3 -0.135031550879E+04 0.20594E-04 -0.93341E-05 3520 0.150E-02 0.338E-02 DAV: 4 -0.135031550624E+04 0.25522E-05 -0.64483E-05 3264 0.120E-02 26 F= -.13722027E+04 E0= -.13722027E+04 d E =-.238215E-02 curvature: -3.53 expect dE=-0.160E-01 dE for cont linesearch -0.243E-04 trial: gam= 0.51777 g(F)= 0.455E-02 g(S)= 0.000E+00 ort =-0.855E-03 (trialstep = 0.199E+00) search vector abs. value= 0.322E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031552298E+04 -0.14185E-04 -0.13185E-01 2944 0.483E-01 0.139E-01 DAV: 2 -0.135031580541E+04 -0.28243E-03 -0.32528E-03 3296 0.736E-02 0.717E-02 DAV: 3 -0.135031578767E+04 0.17737E-04 -0.80821E-05 3456 0.141E-02 0.412E-02 DAV: 4 -0.135031578698E+04 0.68978E-06 -0.56669E-05 3232 0.113E-02 27 F= -.13722034E+04 E0= -.13722034E+04 d E =-.717992E-03 trial-energy change: -0.000718 1 .order -0.000653 -0.000816 -0.000489 step: 0.3040(harm= 0.4969) dis= 0.00177 next Energy= -1372.203548 (dE=-0.857E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031573031E+04 0.57359E-04 -0.37073E-02 2944 0.256E-01 0.758E-02 DAV: 2 -0.135031581056E+04 -0.80252E-04 -0.93476E-04 3328 0.394E-02 0.393E-02 DAV: 3 -0.135031580561E+04 0.49488E-05 -0.21477E-05 2880 0.768E-03 28 F= -.13722037E+04 E0= -.13722037E+04 d E =-.967825E-03 curvature: -1.13 expect dE=-0.243E-02 dE for cont linesearch -0.135E-03 ZBRENT: increasing intervall opt : 0.5144 next Energy= -1372.203965 (dE=-0.127E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031530226E+04 0.50830E-03 -0.14575E-01 2944 0.508E-01 0.148E-01 DAV: 2 -0.135031560112E+04 -0.29886E-03 -0.34860E-03 3232 0.765E-02 0.765E-02 DAV: 3 -0.135031558266E+04 0.18459E-04 -0.93857E-05 3552 0.146E-02 0.434E-02 DAV: 4 -0.135031558001E+04 0.26497E-05 -0.55666E-05 3232 0.115E-02 29 F= -.13722039E+04 E0= -.13722039E+04 d E =-.120451E-02 curvature: -2.57 expect dE=-0.853E-02 dE for cont linesearch -0.132E-07 trial: gam= 0.62913 g(F)= 0.332E-02 g(S)= 0.000E+00 ort =-0.129E-04 (trialstep = 0.262E+00) search vector abs. value= 0.160E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031576677E+04 -0.18410E-03 -0.10700E-01 2944 0.435E-01 0.117E-01 DAV: 2 -0.135031599843E+04 -0.23166E-03 -0.26240E-03 3200 0.657E-02 0.468E-02 DAV: 3 -0.135031598305E+04 0.15380E-04 -0.59314E-05 3456 0.124E-02 0.274E-02 DAV: 4 -0.135031598029E+04 0.27597E-05 -0.45030E-05 3200 0.105E-02 30 F= -.13722047E+04 E0= -.13722047E+04 d E =-.770933E-03 trial-energy change: -0.000771 1 .order -0.000725 -0.000867 -0.000583 step: 0.4601(harm= 0.7984) dis= 0.00184 next Energy= -1372.204907 (dE=-0.101E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031597367E+04 0.93793E-05 -0.61341E-02 2944 0.329E-01 0.904E-02 DAV: 2 -0.135031610492E+04 -0.13125E-03 -0.15058E-03 3168 0.499E-02 0.362E-02 DAV: 3 -0.135031609534E+04 0.95802E-05 -0.34904E-05 3264 0.970E-03 31 F= -.13722051E+04 E0= -.13722051E+04 d E =-.116603E-02 curvature: -1.17 expect dE=-0.230E-02 dE for cont linesearch -0.177E-03 ZBRENT: increasing intervall opt : 0.8564 next Energy= -1372.205418 (dE=-0.152E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031536747E+04 0.73745E-03 -0.24206E-01 2880 0.654E-01 0.178E-01 DAV: 2 -0.135031586671E+04 -0.49924E-03 -0.57169E-03 3168 0.976E-02 0.715E-02 DAV: 3 -0.135031583186E+04 0.34847E-04 -0.14426E-04 3520 0.183E-02 0.418E-02 DAV: 4 -0.135031582002E+04 0.11845E-04 -0.93598E-05 3392 0.157E-02 0.139E-02 DAV: 5 -0.135031581925E+04 0.77156E-06 -0.16281E-05 2752 0.698E-03 32 F= -.13722053E+04 E0= -.13722053E+04 d E =-.144916E-02 curvature: -2.34 expect dE=-0.130E-01 dE for cont linesearch -0.162E-05 trial: gam= 1.84227 g(F)= 0.555E-02 g(S)= 0.000E+00 ort =-0.105E-03 (trialstep = 0.102E+00) search vector abs. value= 0.596E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031590444E+04 -0.84423E-04 -0.57559E-02 2944 0.319E-01 0.763E-02 DAV: 2 -0.135031603175E+04 -0.12731E-03 -0.14117E-03 3264 0.485E-02 0.351E-02 DAV: 3 -0.135031602586E+04 0.58900E-05 -0.29576E-05 3072 0.873E-03 33 F= -.13722058E+04 E0= -.13722058E+04 d E =-.500861E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000501 1 .order -0.000496 -0.000549 -0.000442 step: 0.4100(harm= 0.5248) dis= 0.00320 next Energy= -1372.206751 (dE=-0.141E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031498940E+04 0.10424E-02 -0.51509E-01 2816 0.955E-01 0.227E-01 DAV: 2 -0.135031607928E+04 -0.10899E-02 -0.12282E-02 3264 0.144E-01 0.108E-01 DAV: 3 -0.135031602628E+04 0.52999E-04 -0.29723E-04 3584 0.257E-02 0.645E-02 DAV: 4 -0.135031601489E+04 0.11393E-04 -0.19076E-04 3264 0.212E-02 0.217E-02 DAV: 5 -0.135031601541E+04 -0.52476E-06 -0.34505E-05 3392 0.100E-02 34 F= -.13722067E+04 E0= -.13722067E+04 d E =-.137215E-02 curvature: -2.70 expect dE=-0.619E-02 dE for cont linesearch -0.777E-04 ZBRENT: extrapolating opt : 0.5440 next Energy= -1372.206805 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031550519E+04 0.50969E-03 -0.98252E-02 2944 0.417E-01 0.101E-01 DAV: 2 -0.135031572233E+04 -0.21713E-03 -0.24175E-03 3296 0.634E-02 0.462E-02 DAV: 3 -0.135031571236E+04 0.99700E-05 -0.52046E-05 3488 0.113E-02 35 F= -.13722068E+04 E0= -.13722068E+04 d E =-.145303E-02 curvature: -3.05 expect dE=-0.902E-02 dE for cont linesearch -0.162E-05 trial: gam= 0.40707 g(F)= 0.296E-02 g(S)= 0.000E+00 ort =-0.178E-03 (trialstep = 0.191E+00) search vector abs. value= 0.127E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031590443E+04 -0.18210E-03 -0.46600E-02 2944 0.289E-01 0.935E-02 DAV: 2 -0.135031600447E+04 -0.10005E-03 -0.11658E-03 3296 0.444E-02 0.399E-02 DAV: 3 -0.135031599863E+04 0.58461E-05 -0.33063E-05 3200 0.881E-03 36 F= -.13722073E+04 E0= -.13722073E+04 d E =-.476627E-03 trial-energy change: -0.000477 1 .order -0.000465 -0.000550 -0.000380 step: 0.6154(harm= 0.6154) dis= 0.00203 next Energy= -1372.207685 (dE=-0.888E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031552285E+04 0.48162E-03 -0.23259E-01 2880 0.645E-01 0.207E-01 DAV: 2 -0.135031603617E+04 -0.51331E-03 -0.59275E-03 3360 0.995E-02 0.877E-02 DAV: 3 -0.135031599777E+04 0.38399E-04 -0.15829E-04 3424 0.192E-02 0.498E-02 DAV: 4 -0.135031598867E+04 0.90959E-05 -0.94540E-05 3296 0.151E-02 37 F= -.13722077E+04 E0= -.13722077E+04 d E =-.889216E-03 curvature: -1.35 expect dE=-0.536E-02 dE for cont linesearch -0.102E-04 trial: gam= 1.39079 g(F)= 0.396E-02 g(S)= 0.000E+00 ort =-0.309E-03 (trialstep = 0.127E+00) search vector abs. value= 0.276E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031612311E+04 -0.12535E-03 -0.41496E-02 3104 0.271E-01 0.597E-02 DAV: 2 -0.135031621298E+04 -0.89871E-04 -0.10560E-03 3296 0.420E-02 0.283E-02 DAV: 3 -0.135031620964E+04 0.33448E-05 -0.26021E-05 3008 0.795E-03 38 F= -.13722081E+04 E0= -.13722081E+04 d E =-.453480E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000453 1 .order -0.000431 -0.000447 -0.000416 step: 0.5063(harm= 1.8203) dis= 0.00237 next Energy= -1372.210898 (dE=-0.321E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031577388E+04 0.43911E-03 -0.36929E-01 2816 0.808E-01 0.170E-01 DAV: 2 -0.135031653617E+04 -0.76229E-03 -0.88505E-03 3200 0.122E-01 0.836E-02 DAV: 3 -0.135031650358E+04 0.32590E-04 -0.23146E-04 3424 0.219E-02 0.509E-02 DAV: 4 -0.135031649626E+04 0.73173E-05 -0.13549E-04 3264 0.168E-02 0.205E-02 DAV: 5 -0.135031649759E+04 -0.13275E-05 -0.20445E-05 2880 0.818E-03 39 F= -.13722091E+04 E0= -.13722091E+04 d E =-.143679E-02 curvature: -2.84 expect dE=-0.726E-02 dE for cont linesearch -0.340E-03 ZBRENT: increasing intervall opt : 1.2657 next Energy= -1372.209395 (dE=-0.171E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031240410E+04 0.40922E-02 -0.14823E+00 2816 0.162E+00 0.337E-01 DAV: 2 -0.135031556666E+04 -0.31626E-02 -0.36184E-02 3232 0.246E-01 0.163E-01 DAV: 3 -0.135031542594E+04 0.14073E-03 -0.91384E-04 3488 0.437E-02 0.992E-02 DAV: 4 -0.135031538309E+04 0.42851E-04 -0.56297E-04 3232 0.339E-02 0.405E-02 DAV: 5 -0.135031538328E+04 -0.19590E-06 -0.94106E-05 3680 0.164E-02 40 F= -.13722094E+04 E0= -.13722094E+04 d E =-.170329E-02 curvature: -2.26 expect dE=-0.202E-01 dE for cont linesearch -0.102E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9766 next Energy= -1372.209552 (dE=-0.186E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031565643E+04 -0.27334E-03 -0.21579E-01 2912 0.618E-01 0.124E-01 DAV: 2 -0.135031610920E+04 -0.45277E-03 -0.51942E-03 3296 0.934E-02 0.634E-02 DAV: 3 -0.135031608722E+04 0.21975E-04 -0.12842E-04 3488 0.163E-02 0.388E-02 DAV: 4 -0.135031608136E+04 0.58640E-05 -0.75487E-05 3232 0.126E-02 41 F= -.13722096E+04 E0= -.13722096E+04 d E =-.187738E-02 curvature: -3.57 expect dE=-0.192E-01 dE for cont linesearch -0.111E-04 trial: gam= 1.23352 g(F)= 0.537E-02 g(S)= 0.000E+00 ort = 0.294E-03 (trialstep = 0.170E+00) search vector abs. value= 0.482E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031601447E+04 0.72752E-04 -0.13815E-01 2880 0.494E-01 0.133E-01 DAV: 2 -0.135031632690E+04 -0.31243E-03 -0.34839E-03 3232 0.757E-02 0.526E-02 DAV: 3 -0.135031630775E+04 0.19147E-04 -0.82767E-05 3456 0.139E-02 0.302E-02 DAV: 4 -0.135031630318E+04 0.45739E-05 -0.44557E-05 3104 0.107E-02 42 F= -.13722103E+04 E0= -.13722103E+04 d E =-.737168E-03 trial-energy change: -0.000737 1 .order -0.000740 -0.000976 -0.000503 step: 0.3515(harm= 0.3515) dis= 0.00203 next Energy= -1372.210572 (dE=-0.101E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031582341E+04 0.48434E-03 -0.15704E-01 2880 0.526E-01 0.146E-01 DAV: 2 -0.135031617210E+04 -0.34869E-03 -0.39879E-03 3232 0.811E-02 0.583E-02 DAV: 3 -0.135031615050E+04 0.21597E-04 -0.10179E-04 3456 0.158E-02 0.330E-02 DAV: 4 -0.135031614670E+04 0.37950E-05 -0.61075E-05 3232 0.124E-02 43 F= -.13722107E+04 E0= -.13722107E+04 d E =-.112815E-02 curvature: -1.48 expect dE=-0.286E-02 dE for cont linesearch -0.159E-04 ZBRENT: extrapolating opt : 0.4099 next Energy= -1372.210714 (dE=-0.115E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031597812E+04 0.17238E-03 -0.16427E-02 2944 0.170E-01 0.493E-02 DAV: 2 -0.135031601453E+04 -0.36403E-04 -0.43224E-04 3296 0.267E-02 0.203E-02 DAV: 3 -0.135031601204E+04 0.24901E-05 -0.90634E-06 2144 0.572E-03 44 F= -.13722107E+04 E0= -.13722107E+04 d E =-.116959E-02 curvature: -1.95 expect dE=-0.453E-02 dE for cont linesearch -0.678E-05 trial: gam= 0.37567 g(F)= 0.232E-02 g(S)= 0.000E+00 ort = 0.409E-03 (trialstep = 0.218E+00) search vector abs. value= 0.942E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031617728E+04 -0.16275E-03 -0.47817E-02 2880 0.290E-01 0.893E-02 DAV: 2 -0.135031627336E+04 -0.96078E-04 -0.11702E-03 3232 0.439E-02 0.355E-02 DAV: 3 -0.135031626717E+04 0.61831E-05 -0.30499E-05 3232 0.829E-03 45 F= -.13722112E+04 E0= -.13722112E+04 d E =-.476519E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000477 1 .order -0.000473 -0.000540 -0.000407 step: 0.8727(harm= 0.8875) dis= 0.00223 next Energy= -1372.211832 (dE=-0.110E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031544928E+04 0.82407E-03 -0.43113E-01 2816 0.871E-01 0.268E-01 DAV: 2 -0.135031631741E+04 -0.86813E-03 -0.10534E-02 3328 0.132E-01 0.108E-01 DAV: 3 -0.135031625473E+04 0.62677E-04 -0.29901E-04 3488 0.256E-02 0.630E-02 DAV: 4 -0.135031624113E+04 0.13606E-04 -0.18483E-04 3296 0.207E-02 0.216E-02 DAV: 5 -0.135031623984E+04 0.12849E-05 -0.30708E-05 3232 0.976E-03 46 F= -.13722118E+04 E0= -.13722118E+04 d E =-.111142E-02 curvature: -1.69 expect dE=-0.596E-02 dE for cont linesearch -0.178E-05 trial: gam= 1.57015 g(F)= 0.353E-02 g(S)= 0.000E+00 ort = 0.996E-04 (trialstep = 0.122E+00) search vector abs. value= 0.271E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031631101E+04 -0.69879E-04 -0.40378E-02 3008 0.266E-01 0.794E-02 DAV: 2 -0.135031640069E+04 -0.89680E-04 -0.10446E-03 3360 0.410E-02 0.288E-02 DAV: 3 -0.135031639570E+04 0.49909E-05 -0.24077E-05 2944 0.806E-03 47 F= -.13722122E+04 E0= -.13722122E+04 d E =-.390045E-03 trial-energy change: -0.000390 1 .order -0.000390 -0.000447 -0.000333 step: 0.4737(harm= 0.4737) dis= 0.00215 next Energy= -1372.212718 (dE=-0.872E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031558045E+04 0.82024E-03 -0.33824E-01 2816 0.769E-01 0.226E-01 DAV: 2 -0.135031627719E+04 -0.69674E-03 -0.84048E-03 3328 0.117E-01 0.862E-02 DAV: 3 -0.135031623241E+04 0.44789E-04 -0.24041E-04 3488 0.233E-02 0.497E-02 DAV: 4 -0.135031622260E+04 0.98088E-05 -0.12522E-04 3296 0.171E-02 0.200E-02 DAV: 5 -0.135031622266E+04 -0.58615E-07 -0.18144E-05 2656 0.858E-03 48 F= -.13722127E+04 E0= -.13722127E+04 d E =-.894284E-03 curvature: -1.74 expect dE=-0.300E-02 dE for cont linesearch -0.600E-06 trial: gam= 0.47045 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.966E-04 (trialstep = 0.192E+00) search vector abs. value= 0.780E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031618981E+04 0.32786E-04 -0.28831E-02 2976 0.221E-01 0.676E-02 DAV: 2 -0.135031625607E+04 -0.66259E-04 -0.75284E-04 3168 0.344E-02 0.353E-02 DAV: 3 -0.135031625233E+04 0.37358E-05 -0.17098E-05 2816 0.677E-03 49 F= -.13722130E+04 E0= -.13722130E+04 d E =-.299131E-03 trial-energy change: -0.000299 1 .order -0.000295 -0.000339 -0.000252 step: 0.7435(harm= 0.7435) dis= 0.00178 next Energy= -1372.213396 (dE=-0.657E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031536952E+04 0.88655E-03 -0.23690E-01 2880 0.634E-01 0.196E-01 DAV: 2 -0.135031589341E+04 -0.52389E-03 -0.60571E-03 3328 0.978E-02 0.105E-01 DAV: 3 -0.135031585624E+04 0.37170E-04 -0.15502E-04 3456 0.189E-02 0.571E-02 DAV: 4 -0.135031585076E+04 0.54794E-05 -0.98723E-05 3296 0.147E-02 50 F= -.13722134E+04 E0= -.13722134E+04 d E =-.670470E-03 curvature: -1.64 expect dE=-0.430E-02 dE for cont linesearch -0.462E-05 trial: gam= 1.55368 g(F)= 0.262E-02 g(S)= 0.000E+00 ort =-0.148E-03 (trialstep = 0.112E+00) search vector abs. value= 0.210E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031590690E+04 -0.50660E-04 -0.25908E-02 3232 0.208E-01 0.513E-02 DAV: 2 -0.135031596501E+04 -0.58103E-04 -0.67024E-04 3232 0.323E-02 0.249E-02 DAV: 3 -0.135031596259E+04 0.24129E-05 -0.13429E-05 2592 0.609E-03 51 F= -.13722137E+04 E0= -.13722137E+04 d E =-.278862E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000279 1 .order -0.000264 -0.000268 -0.000259 step: 0.4494(harm= 3.2531) dis= 0.00223 next Energy= -1372.217294 (dE=-0.388E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031559848E+04 0.36652E-03 -0.22928E-01 2880 0.619E-01 0.145E-01 DAV: 2 -0.135031609168E+04 -0.49320E-03 -0.55828E-03 3232 0.934E-02 0.683E-02 DAV: 3 -0.135031606883E+04 0.22851E-04 -0.12224E-04 3456 0.163E-02 0.416E-02 DAV: 4 -0.135031606498E+04 0.38478E-05 -0.86247E-05 3264 0.138E-02 52 F= -.13722143E+04 E0= -.13722143E+04 d E =-.881021E-03 curvature: -2.90 expect dE=-0.437E-02 dE for cont linesearch -0.132E-03 ZBRENT: increasing intervall opt : 1.1235 next Energy= -1372.214055 (dE=-0.645E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031329338E+04 0.27755E-02 -0.92345E-01 2816 0.124E+00 0.292E-01 DAV: 2 -0.135031533780E+04 -0.20444E-02 -0.22987E-02 3296 0.189E-01 0.137E-01 DAV: 3 -0.135031523481E+04 0.10299E-03 -0.49354E-04 3360 0.334E-02 0.831E-02 DAV: 4 -0.135031521266E+04 0.22154E-04 -0.39358E-04 3232 0.288E-02 0.307E-02 DAV: 5 -0.135031521268E+04 -0.27649E-07 -0.73961E-05 3616 0.137E-02 53 F= -.13722144E+04 E0= -.13722144E+04 d E =-.102239E-02 curvature: 5.17 expect dE= 0.320E-01 dE for cont linesearch 0.168E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8147 next Energy= -1372.214560 (dE=-0.115E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031538631E+04 -0.17366E-03 -0.19407E-01 2816 0.569E-01 0.128E-01 DAV: 2 -0.135031581067E+04 -0.42435E-03 -0.47353E-03 3296 0.861E-02 0.622E-02 DAV: 3 -0.135031578956E+04 0.21103E-04 -0.10075E-04 3456 0.147E-02 0.382E-02 DAV: 4 -0.135031578611E+04 0.34564E-05 -0.73674E-05 3232 0.126E-02 54 F= -.13722146E+04 E0= -.13722146E+04 d E =-.114166E-02 curvature: -3.92 expect dE=-0.123E-01 dE for cont linesearch -0.330E-04 trial: gam= 1.12747 g(F)= 0.314E-02 g(S)= 0.000E+00 ort = 0.420E-03 (trialstep = 0.172E+00) search vector abs. value= 0.308E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031572579E+04 0.63773E-04 -0.93913E-02 2944 0.397E-01 0.113E-01 DAV: 2 -0.135031594343E+04 -0.21764E-03 -0.23925E-03 3296 0.609E-02 0.514E-02 DAV: 3 -0.135031592990E+04 0.13528E-04 -0.46800E-05 3424 0.105E-02 0.302E-02 DAV: 4 -0.135031592764E+04 0.22657E-05 -0.36475E-05 3168 0.914E-03 55 F= -.13722150E+04 E0= -.13722150E+04 d E =-.476876E-03 trial-energy change: -0.000477 1 .order -0.000480 -0.000623 -0.000338 step: 0.3771(harm= 0.3771) dis= 0.00209 next Energy= -1372.215233 (dE=-0.681E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031556225E+04 0.36765E-03 -0.13307E-01 2944 0.472E-01 0.138E-01 DAV: 2 -0.135031586768E+04 -0.30543E-03 -0.34435E-03 3264 0.730E-02 0.618E-02 DAV: 3 -0.135031584905E+04 0.18634E-04 -0.74099E-05 3392 0.134E-02 0.359E-02 DAV: 4 -0.135031584699E+04 0.20610E-05 -0.62565E-05 3232 0.118E-02 56 F= -.13722153E+04 E0= -.13722153E+04 d E =-.793132E-03 curvature: -1.61 expect dE=-0.202E-02 dE for cont linesearch -0.189E-04 ZBRENT: extrapolating opt : 0.4676 next Energy= -1372.215372 (dE=-0.820E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031567196E+04 0.17709E-03 -0.26235E-02 3040 0.209E-01 0.633E-02 DAV: 2 -0.135031573249E+04 -0.60539E-04 -0.69783E-04 3168 0.329E-02 0.286E-02 DAV: 3 -0.135031572908E+04 0.34118E-05 -0.14569E-05 2528 0.649E-03 57 F= -.13722154E+04 E0= -.13722154E+04 d E =-.850486E-03 curvature: -2.32 expect dE=-0.372E-02 dE for cont linesearch -0.981E-05 ZBRENT: increasing intervall opt : 0.6485 next Energy= -1372.215424 (dE=-0.872E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031512887E+04 0.60362E-03 -0.10275E-01 2944 0.415E-01 0.121E-01 DAV: 2 -0.135031535507E+04 -0.22620E-03 -0.25712E-03 3232 0.634E-02 0.545E-02 DAV: 3 -0.135031534247E+04 0.12600E-04 -0.57358E-05 3168 0.115E-02 0.316E-02 DAV: 4 -0.135031534095E+04 0.15161E-05 -0.43032E-05 3104 0.100E-02 58 F= -.13722154E+04 E0= -.13722154E+04 d E =-.812284E-03 curvature: -5.18 expect dE=-0.182E-01 dE for cont linesearch -0.185E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5139 next Energy= -1372.215411 (dE=-0.859E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031552939E+04 -0.18692E-03 -0.57074E-02 3072 0.310E-01 0.857E-02 DAV: 2 -0.135031565905E+04 -0.12967E-03 -0.14333E-03 3296 0.472E-02 0.386E-02 DAV: 3 -0.135031565119E+04 0.78564E-05 -0.27106E-05 3040 0.805E-03 59 F= -.13722154E+04 E0= -.13722154E+04 d E =-.862310E-03 curvature: -0.23 expect dE=-0.479E-03 dE for cont linesearch -0.120E-06 trial: gam= 0.71158 g(F)= 0.204E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.241E+00) search vector abs. value= 0.178E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031540469E+04 0.25436E-03 -0.94218E-02 3040 0.393E-01 0.112E-01 DAV: 2 -0.135031563535E+04 -0.23066E-03 -0.25604E-03 3296 0.622E-02 0.570E-02 DAV: 3 -0.135031562096E+04 0.14392E-04 -0.53992E-05 3360 0.112E-02 0.344E-02 DAV: 4 -0.135031561937E+04 0.15890E-05 -0.43745E-05 3264 0.940E-03 60 F= -.13722158E+04 E0= -.13722158E+04 d E =-.414976E-03 trial-energy change: -0.000415 1 .order -0.000401 -0.000514 -0.000288 step: 0.5480(harm= 0.5480) dis= 0.00245 next Energy= -1372.215999 (dE=-0.585E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031500486E+04 0.61610E-03 -0.15202E-01 2848 0.498E-01 0.148E-01 DAV: 2 -0.135031536262E+04 -0.35775E-03 -0.40477E-03 3328 0.784E-02 0.756E-02 DAV: 3 -0.135031534245E+04 0.20166E-04 -0.91796E-05 3456 0.146E-02 0.448E-02 DAV: 4 -0.135031534150E+04 0.94813E-06 -0.72668E-05 3296 0.122E-02 61 F= -.13722161E+04 E0= -.13722161E+04 d E =-.706265E-03 curvature: -2.29 expect dE=-0.441E-02 dE for cont linesearch -0.112E-04 trial: gam= 0.66732 g(F)= 0.193E-02 g(S)= 0.000E+00 ort = 0.296E-03 (trialstep = 0.302E+00) search vector abs. value= 0.103E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031517362E+04 0.16884E-03 -0.82829E-02 2944 0.376E-01 0.109E-01 DAV: 2 -0.135031535745E+04 -0.18383E-03 -0.21684E-03 3328 0.589E-02 0.478E-02 DAV: 3 -0.135031534543E+04 0.12016E-04 -0.55504E-05 3392 0.116E-02 0.281E-02 DAV: 4 -0.135031534530E+04 0.13357E-06 -0.37757E-05 3008 0.927E-03 62 F= -.13722167E+04 E0= -.13722167E+04 d E =-.551963E-03 trial-energy change: -0.000552 1 .order -0.000517 -0.000643 -0.000392 step: 0.7747(harm= 0.7747) dis= 0.00315 next Energy= -1372.216944 (dE=-0.824E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031443417E+04 0.91126E-03 -0.20216E-01 2816 0.588E-01 0.172E-01 DAV: 2 -0.135031488196E+04 -0.44779E-03 -0.52477E-03 3328 0.916E-02 0.767E-02 DAV: 3 -0.135031485194E+04 0.30023E-04 -0.13370E-04 3456 0.179E-02 0.449E-02 DAV: 4 -0.135031484914E+04 0.27950E-05 -0.92684E-05 3168 0.146E-02 63 F= -.13722170E+04 E0= -.13722170E+04 d E =-.911200E-03 curvature: -1.87 expect dE=-0.383E-02 dE for cont linesearch -0.122E-05 trial: gam= 1.37267 g(F)= 0.205E-02 g(S)= 0.000E+00 ort =-0.817E-04 (trialstep = 0.192E+00) search vector abs. value= 0.211E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031457672E+04 0.27522E-03 -0.64443E-02 2944 0.331E-01 0.932E-02 DAV: 2 -0.135031471991E+04 -0.14319E-03 -0.16804E-03 3200 0.519E-02 0.460E-02 DAV: 3 -0.135031471322E+04 0.66938E-05 -0.43240E-05 3360 0.100E-02 64 F= -.13722174E+04 E0= -.13722174E+04 d E =-.343667E-03 trial-energy change: -0.000344 1 .order -0.000317 -0.000373 -0.000261 step: 0.6388(harm= 0.6388) dis= 0.00320 next Energy= -1372.217651 (dE=-0.619E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031312955E+04 0.15904E-02 -0.34280E-01 2816 0.765E-01 0.211E-01 DAV: 2 -0.135031385782E+04 -0.72826E-03 -0.85339E-03 3232 0.117E-01 0.105E-01 DAV: 3 -0.135031382196E+04 0.35855E-04 -0.23083E-04 3424 0.220E-02 0.632E-02 DAV: 4 -0.135031381856E+04 0.34064E-05 -0.15720E-04 3168 0.186E-02 0.199E-02 DAV: 5 -0.135031381969E+04 -0.11308E-05 -0.26837E-05 3296 0.888E-03 65 F= -.13722176E+04 E0= -.13722176E+04 d E =-.560377E-03 curvature: -3.48 expect dE=-0.745E-02 dE for cont linesearch -0.292E-04 ZBRENT: interpolating opt : 0.5330 next Energy= -1372.217614 (dE=-0.583E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031407058E+04 -0.25202E-03 -0.19400E-02 3232 0.182E-01 0.470E-02 DAV: 2 -0.135031411174E+04 -0.41157E-04 -0.47132E-04 3296 0.277E-02 0.248E-02 DAV: 3 -0.135031411051E+04 0.12239E-05 -0.10401E-05 2400 0.514E-03 66 F= -.13722176E+04 E0= -.13722176E+04 d E =-.588486E-03 curvature: -2.66 expect dE=-0.407E-02 dE for cont linesearch -0.849E-08 trial: gam= 0.68983 g(F)= 0.153E-02 g(S)= 0.000E+00 ort =-0.822E-05 (trialstep = 0.260E+00) search vector abs. value= 0.116E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.135031381096E+04 0.30077E-03 -0.64152E-02 3136 0.326E-01 0.874E-02 DAV: 2 -0.135031396511E+04 -0.15414E-03 -0.16896E-03 3232 0.512E-02 0.412E-02 DAV: 3 -0.135031395743E+04 0.76783E-05 -0.33587E-05 3360 0.904E-03 67 F= -.13722179E+04 E0= -.13722179E+04 d E =-.328496E-03 trial-energy change: -0.000328 1 .order -0.000323 -0.000398 -0.000247 step: 0.6893(harm= 0.6893) dis= 0.00288 next Energy= -1372.218146 (dE=-0.526E-03) reached required accuracy - stopping structural energy minimisation