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 0.114214318692E+05 0.11421E+05 -0.58781E+05 2816 0.170E+03 DAV: 2 0.101203972522E+03 -0.11320E+05 -0.10988E+05 3776 0.376E+02 DAV: 3 -0.146077367144E+04 -0.15620E+04 -0.15558E+04 3392 0.141E+02 DAV: 4 -0.150404511541E+04 -0.43271E+02 -0.43099E+02 3456 0.259E+01 DAV: 5 -0.150687253212E+04 -0.28274E+01 -0.28259E+01 4864 0.446E+00 0.179E+02 DAV: 6 -0.134814039534E+04 0.15873E+03 -0.69915E+02 3424 0.295E+01 0.105E+02 DAV: 7 -0.134665577577E+04 0.14846E+01 -0.44406E+01 3456 0.862E+00 0.160E+01 DAV: 8 -0.134593982921E+04 0.71595E+00 -0.35354E+00 3584 0.312E+00 0.584E+00 DAV: 9 -0.134547064386E+04 0.46919E+00 -0.89068E-01 3424 0.214E+00 0.171E+00 DAV: 10 -0.134538087946E+04 0.89764E-01 -0.84483E-01 3488 0.129E+00 0.371E+00 DAV: 11 -0.134534225880E+04 0.38621E-01 -0.45652E-01 3328 0.464E-01 0.131E+00 DAV: 12 -0.134540388857E+04 -0.61630E-01 -0.62864E-01 3328 0.366E-01 0.310E+00 DAV: 13 -0.134536577059E+04 0.38118E-01 -0.16745E-01 3456 0.302E-01 0.203E+00 DAV: 14 -0.134536184005E+04 0.39305E-02 -0.68521E-02 3328 0.232E-01 0.570E-01 DAV: 15 -0.134536976438E+04 -0.79243E-02 -0.15462E-02 3584 0.144E-01 0.710E-01 DAV: 16 -0.134537173783E+04 -0.19734E-02 -0.63101E-03 3360 0.905E-02 0.231E-01 DAV: 17 -0.134537544952E+04 -0.37117E-02 -0.43530E-03 3392 0.584E-02 0.204E-01 DAV: 18 -0.134538101900E+04 -0.55695E-02 -0.15424E-03 3296 0.594E-02 0.601E-02 DAV: 19 -0.134538448488E+04 -0.34659E-02 -0.11940E-03 3456 0.403E-02 0.566E-02 DAV: 20 -0.134538728925E+04 -0.28044E-02 -0.57391E-04 3232 0.316E-02 0.751E-02 DAV: 21 -0.134538906193E+04 -0.17727E-02 -0.36807E-04 3264 0.206E-02 0.251E-02 DAV: 22 -0.134538965923E+04 -0.59730E-03 -0.11013E-04 3264 0.114E-02 0.330E-02 DAV: 23 -0.134539026607E+04 -0.60684E-03 -0.50159E-05 2784 0.861E-03 0.194E-02 DAV: 24 -0.134539071228E+04 -0.44621E-03 -0.38355E-05 2432 0.648E-03 0.960E-03 DAV: 25 -0.134539093056E+04 -0.21828E-03 -0.11133E-05 2400 0.361E-03 0.109E-02 DAV: 26 -0.134539113417E+04 -0.20361E-03 -0.46760E-06 2208 0.255E-03 0.485E-03 DAV: 27 -0.134539126036E+04 -0.12619E-03 -0.30090E-06 2208 0.195E-03 0.359E-03 DAV: 28 -0.134539130712E+04 -0.46759E-04 0.48649E-07 2112 0.111E-03 0.459E-03 DAV: 29 -0.134539133197E+04 -0.24849E-04 0.10499E-06 2112 0.814E-04 0.937E-04 DAV: 30 -0.134539134827E+04 -0.16298E-04 0.13047E-06 2112 0.541E-04 0.120E-03 DAV: 31 -0.134539135590E+04 -0.76292E-05 0.15954E-06 2144 0.383E-04 1 F= -.13671105E+04 E0= -.13670936E+04 d E =-.136711E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.674E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.674E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134538995956E+04 0.13887E-02 -0.12527E+00 2944 0.150E+00 0.631E-01 DAV: 2 -0.134539609189E+04 -0.61323E-02 -0.35705E-02 3168 0.250E-01 0.850E-01 DAV: 3 -0.134539917315E+04 -0.30813E-02 -0.13383E-02 3456 0.157E-01 0.827E-01 DAV: 4 -0.134539239162E+04 0.67815E-02 -0.17339E-03 3200 0.903E-02 0.289E-01 DAV: 5 -0.134539214116E+04 0.25046E-03 -0.11137E-02 3392 0.666E-02 0.185E-01 DAV: 6 -0.134539206945E+04 0.71707E-04 -0.17890E-03 3264 0.402E-02 0.207E-01 DAV: 7 -0.134539179392E+04 0.27553E-03 -0.78291E-04 3136 0.249E-02 0.308E-02 DAV: 8 -0.134539179883E+04 -0.49114E-05 -0.80348E-05 2816 0.949E-03 2 F= -.13671111E+04 E0= -.13670940E+04 d E =-.640463E-03 trial-energy change: -0.000640 1 .order -0.000632 -0.006744 0.005480 step: 0.5517(harm= 0.5517) dis= 0.00108 next Energy= -1367.112322 (dE=-0.186E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539276746E+04 -0.97354E-03 -0.25161E-01 2944 0.673E-01 0.285E-01 DAV: 2 -0.134539436384E+04 -0.15964E-02 -0.75203E-03 3136 0.117E-01 0.395E-01 DAV: 3 -0.134539452876E+04 -0.16492E-03 -0.15125E-03 3328 0.747E-02 0.478E-01 DAV: 4 -0.134539312770E+04 0.14011E-02 -0.44604E-04 3168 0.465E-02 0.911E-02 DAV: 5 -0.134539313799E+04 -0.10288E-04 -0.32960E-04 3104 0.249E-02 0.583E-02 DAV: 6 -0.134539312241E+04 0.15577E-04 -0.26239E-04 3328 0.127E-02 0.360E-02 DAV: 7 -0.134539311213E+04 0.10280E-04 -0.64571E-05 2464 0.568E-03 0.113E-02 DAV: 8 -0.134539311286E+04 -0.72627E-06 -0.53841E-06 2400 0.330E-03 3 F= -.13671123E+04 E0= -.13670954E+04 d E =-.186765E-02 curvature: -0.28 expect dE=-0.186E-02 dE for cont linesearch -0.873E-12 trial: gam= 1.00056 g(F)= 0.675E-02 g(S)= 0.000E+00 ort = 0.146E-06 (trialstep = 0.455E+00) search vector abs. value= 0.135E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539454262E+04 -0.14305E-02 -0.41768E-01 2944 0.865E-01 0.287E-01 DAV: 2 -0.134539588226E+04 -0.13396E-02 -0.12294E-02 3264 0.135E-01 0.302E-01 DAV: 3 -0.134539748893E+04 -0.16067E-02 -0.52877E-03 3584 0.770E-02 0.501E-01 DAV: 4 -0.134539538218E+04 0.21067E-02 -0.60743E-04 3168 0.542E-02 0.126E-01 DAV: 5 -0.134539525654E+04 0.12564E-03 -0.22241E-03 3328 0.282E-02 0.600E-02 DAV: 6 -0.134539525615E+04 0.38912E-06 -0.14141E-04 2944 0.160E-02 0.470E-02 DAV: 7 -0.134539524192E+04 0.14233E-04 -0.53556E-05 2688 0.757E-03 0.106E-02 DAV: 8 -0.134539524230E+04 -0.37768E-06 -0.56994E-06 2368 0.376E-03 4 F= -.13671145E+04 E0= -.13670975E+04 d E =-.216072E-02 trial-energy change: -0.002161 1 .order -0.002170 -0.003069 -0.001270 step: 0.7761(harm= 0.7761) dis= 0.00266 next Energy= -1367.114947 (dE=-0.262E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539531173E+04 -0.69808E-04 -0.20852E-01 2944 0.611E-01 0.201E-01 DAV: 2 -0.134539594889E+04 -0.63716E-03 -0.61691E-03 3328 0.951E-02 0.197E-01 DAV: 3 -0.134539681811E+04 -0.86922E-03 -0.25592E-03 3456 0.536E-02 0.372E-01 DAV: 4 -0.134539572096E+04 0.10971E-02 -0.29007E-04 3072 0.388E-02 0.856E-02 DAV: 5 -0.134539567074E+04 0.50221E-04 -0.10756E-03 3264 0.200E-02 0.405E-02 DAV: 6 -0.134539566722E+04 0.35217E-05 -0.76234E-05 2912 0.108E-02 5 F= -.13671149E+04 E0= -.13670978E+04 d E =-.260492E-02 curvature: -0.78 expect dE=-0.563E-02 dE for cont linesearch -0.384E-06 trial: gam= 1.08018 g(F)= 0.725E-02 g(S)= 0.000E+00 ort =-0.817E-04 (trialstep = 0.307E+00) search vector abs. value= 0.228E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539657208E+04 -0.90134E-03 -0.30785E-01 2944 0.735E-01 0.214E-01 DAV: 2 -0.134539783791E+04 -0.12658E-02 -0.86845E-03 3136 0.117E-01 0.301E-01 DAV: 3 -0.134539797080E+04 -0.13289E-03 -0.12808E-03 3392 0.584E-02 0.363E-01 DAV: 4 -0.134539715010E+04 0.82070E-03 -0.35500E-04 3136 0.375E-02 0.826E-02 DAV: 5 -0.134539714879E+04 0.13074E-05 -0.88588E-04 3296 0.221E-02 0.582E-02 DAV: 6 -0.134539712432E+04 0.24472E-04 -0.48358E-04 3168 0.143E-02 0.248E-02 DAV: 7 -0.134539712149E+04 0.28266E-05 -0.41952E-05 2624 0.644E-03 6 F= -.13671166E+04 E0= -.13670996E+04 d E =-.164693E-02 trial-energy change: -0.001647 1 .order -0.001654 -0.002198 -0.001110 step: 0.6200(harm= 0.6200) dis= 0.00330 next Energy= -1367.117153 (dE=-0.222E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539691172E+04 0.21260E-03 -0.32020E-01 2944 0.750E-01 0.219E-01 DAV: 2 -0.134539827039E+04 -0.13587E-02 -0.90116E-03 3200 0.119E-01 0.314E-01 DAV: 3 -0.134539834396E+04 -0.73567E-04 -0.12937E-03 3392 0.597E-02 0.364E-01 DAV: 4 -0.134539751855E+04 0.82541E-03 -0.34535E-04 3136 0.376E-02 0.824E-02 DAV: 5 -0.134539752165E+04 -0.30991E-05 -0.91233E-04 3296 0.227E-02 0.599E-02 DAV: 6 -0.134539749251E+04 0.29138E-04 -0.52587E-04 3232 0.147E-02 0.257E-02 DAV: 7 -0.134539748934E+04 0.31700E-05 -0.41758E-05 2656 0.655E-03 7 F= -.13671171E+04 E0= -.13671002E+04 d E =-.220612E-02 curvature: -0.99 expect dE=-0.656E-02 dE for cont linesearch -0.249E-09 trial: gam= 0.90363 g(F)= 0.664E-02 g(S)= 0.000E+00 ort = 0.240E-05 (trialstep = 0.334E+00) search vector abs. value= 0.253E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539830727E+04 -0.81476E-03 -0.38216E-01 2816 0.824E-01 0.238E-01 DAV: 2 -0.134539930803E+04 -0.10008E-02 -0.11028E-02 3296 0.127E-01 0.194E-01 DAV: 3 -0.134540051680E+04 -0.12088E-02 -0.43980E-03 3584 0.614E-02 0.421E-01 DAV: 4 -0.134539910011E+04 0.14167E-02 -0.41033E-04 3200 0.448E-02 0.110E-01 DAV: 5 -0.134539901950E+04 0.80603E-04 -0.16641E-03 3296 0.252E-02 0.575E-02 DAV: 6 -0.134539900659E+04 0.12911E-04 -0.12009E-04 3008 0.141E-02 0.307E-02 DAV: 7 -0.134539900236E+04 0.42353E-05 -0.39976E-05 2688 0.661E-03 8 F= -.13671189E+04 E0= -.13671020E+04 d E =-.173795E-02 trial-energy change: -0.001738 1 .order -0.001736 -0.002217 -0.001255 step: 0.7688(harm= 0.7688) dis= 0.00493 next Energy= -1367.119694 (dE=-0.255E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539839237E+04 0.61422E-03 -0.65071E-01 2816 0.107E+00 0.311E-01 DAV: 2 -0.134540006416E+04 -0.16718E-02 -0.18698E-02 3328 0.165E-01 0.245E-01 DAV: 3 -0.134540198694E+04 -0.19228E-02 -0.76919E-03 3616 0.785E-02 0.515E-01 DAV: 4 -0.134539976193E+04 0.22250E-02 -0.69100E-04 3200 0.569E-02 0.148E-01 DAV: 5 -0.134539961170E+04 0.15023E-03 -0.30199E-03 3360 0.332E-02 0.816E-02 DAV: 6 -0.134539957768E+04 0.34019E-04 -0.18568E-04 3040 0.170E-02 0.386E-02 DAV: 7 -0.134539957379E+04 0.38972E-05 -0.97947E-05 2944 0.971E-03 9 F= -.13671197E+04 E0= -.13671030E+04 d E =-.259275E-02 curvature: -1.46 expect dE=-0.124E-01 dE for cont linesearch -0.811E-07 trial: gam= 1.24824 g(F)= 0.849E-02 g(S)= 0.000E+00 ort = 0.374E-04 (trialstep = 0.222E+00) search vector abs. value= 0.480E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540042645E+04 -0.84877E-03 -0.30152E-01 2816 0.726E-01 0.185E-01 DAV: 2 -0.134540111595E+04 -0.68950E-03 -0.79862E-03 3328 0.111E-01 0.114E-01 DAV: 3 -0.134540175551E+04 -0.63956E-03 -0.15692E-03 3616 0.420E-02 0.341E-01 DAV: 4 -0.134540102656E+04 0.72895E-03 -0.38506E-04 3264 0.318E-02 0.747E-02 DAV: 5 -0.134540103188E+04 -0.53173E-05 -0.63532E-04 3040 0.188E-02 0.537E-02 DAV: 6 -0.134540100468E+04 0.27194E-04 -0.34615E-04 3200 0.128E-02 0.130E-02 DAV: 7 -0.134540100559E+04 -0.90429E-06 -0.20226E-05 2528 0.563E-03 10 F= -.13671213E+04 E0= -.13671044E+04 d E =-.158772E-02 trial-energy change: -0.001588 1 .order -0.001565 -0.001892 -0.001238 step: 0.6410(harm= 0.6410) dis= 0.00612 next Energy= -1367.122468 (dE=-0.274E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539977591E+04 0.12288E-02 -0.10760E+00 2816 0.137E+00 0.351E-01 DAV: 2 -0.134540221054E+04 -0.24346E-02 -0.28425E-02 3360 0.209E-01 0.213E-01 DAV: 3 -0.134540442575E+04 -0.22152E-02 -0.54274E-03 3584 0.779E-02 0.660E-01 DAV: 4 -0.134540190105E+04 0.25247E-02 -0.17791E-03 3264 0.590E-02 0.145E-01 DAV: 5 -0.134540192455E+04 -0.23495E-04 -0.19550E-03 3200 0.356E-02 0.107E-01 DAV: 6 -0.134540181092E+04 0.11363E-03 -0.14898E-03 3360 0.250E-02 0.280E-02 DAV: 7 -0.134540181096E+04 -0.35798E-07 -0.10030E-04 2976 0.111E-02 0.107E-02 DAV: 8 -0.134540181200E+04 -0.10461E-05 -0.96551E-06 2496 0.409E-03 11 F= -.13671224E+04 E0= -.13671055E+04 d E =-.267788E-02 curvature: -1.80 expect dE=-0.130E-01 dE for cont linesearch -0.734E-05 trial: gam= 0.95004 g(F)= 0.720E-02 g(S)= 0.000E+00 ort =-0.442E-03 (trialstep = 0.295E+00) search vector abs. value= 0.497E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540238507E+04 -0.57412E-03 -0.55668E-01 2816 0.971E-01 0.243E-01 DAV: 2 -0.134540385763E+04 -0.14726E-02 -0.14044E-02 3232 0.146E-01 0.249E-01 DAV: 3 -0.134540492380E+04 -0.10662E-02 -0.23994E-03 3520 0.616E-02 0.419E-01 DAV: 4 -0.134540348123E+04 0.14426E-02 -0.34511E-04 3104 0.436E-02 0.929E-02 DAV: 5 -0.134540352118E+04 -0.39951E-04 -0.20375E-03 3488 0.286E-02 0.881E-02 DAV: 6 -0.134540346407E+04 0.57115E-04 -0.47329E-04 3232 0.185E-02 0.328E-02 DAV: 7 -0.134540345710E+04 0.69723E-05 -0.79858E-05 3008 0.947E-03 12 F= -.13671239E+04 E0= -.13671071E+04 d E =-.153018E-02 trial-energy change: -0.001530 1 .order -0.001518 -0.002000 -0.001035 step: 0.6115(harm= 0.6115) dis= 0.00640 next Energy= -1367.124482 (dE=-0.207E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540288750E+04 0.57657E-03 -0.63912E-01 2816 0.104E+00 0.261E-01 DAV: 2 -0.134540462614E+04 -0.17386E-02 -0.16188E-02 3168 0.157E-01 0.281E-01 DAV: 3 -0.134540576886E+04 -0.11427E-02 -0.26435E-03 3456 0.664E-02 0.443E-01 DAV: 4 -0.134540414888E+04 0.16200E-02 -0.38646E-04 3104 0.461E-02 0.982E-02 DAV: 5 -0.134540420067E+04 -0.51787E-04 -0.23537E-03 3520 0.309E-02 0.955E-02 DAV: 6 -0.134540413054E+04 0.70130E-04 -0.55634E-04 3168 0.199E-02 0.385E-02 DAV: 7 -0.134540412092E+04 0.96193E-05 -0.10289E-04 2944 0.104E-02 0.114E-02 DAV: 8 -0.134540412168E+04 -0.75332E-06 -0.99887E-06 2464 0.407E-03 13 F= -.13671245E+04 E0= -.13671076E+04 d E =-.206579E-02 curvature: -2.24 expect dE=-0.144E-01 dE for cont linesearch -0.463E-06 trial: gam= 0.78115 g(F)= 0.642E-02 g(S)= 0.000E+00 ort =-0.101E-03 (trialstep = 0.358E+00) search vector abs. value= 0.366E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540456154E+04 -0.44062E-03 -0.54938E-01 2816 0.958E-01 0.208E-01 DAV: 2 -0.134540572088E+04 -0.11593E-02 -0.12813E-02 3232 0.139E-01 0.929E-02 DAV: 3 -0.134540572715E+04 -0.62657E-05 -0.46464E-04 3264 0.294E-02 0.112E-01 DAV: 4 -0.134540575079E+04 -0.23646E-04 -0.10599E-04 3008 0.211E-02 0.133E-01 DAV: 5 -0.134540567348E+04 0.77313E-04 -0.75898E-04 3232 0.220E-02 0.656E-02 DAV: 6 -0.134540563451E+04 0.38969E-04 -0.46823E-04 3392 0.140E-02 0.173E-02 DAV: 7 -0.134540563463E+04 -0.12542E-06 -0.24679E-05 2848 0.667E-03 14 F= -.13671263E+04 E0= -.13671095E+04 d E =-.183891E-02 trial-energy change: -0.001839 1 .order -0.001844 -0.002273 -0.001416 step: 0.9507(harm= 0.9507) dis= 0.00911 next Energy= -1367.127490 (dE=-0.301E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540329542E+04 0.23391E-02 -0.14989E+00 2816 0.158E+00 0.345E-01 DAV: 2 -0.134540646677E+04 -0.31714E-02 -0.35065E-02 3264 0.229E-01 0.152E-01 DAV: 3 -0.134540631854E+04 0.14823E-03 -0.16393E-03 3360 0.468E-02 0.106E-01 DAV: 4 -0.134540646922E+04 -0.15068E-03 -0.16510E-03 3424 0.371E-02 0.181E-01 DAV: 5 -0.134540648818E+04 -0.18958E-04 -0.30337E-04 3136 0.322E-02 0.189E-01 DAV: 6 -0.134540622007E+04 0.26811E-03 -0.82851E-04 3328 0.235E-02 0.289E-02 DAV: 7 -0.134540622204E+04 -0.19688E-05 -0.86751E-05 2944 0.110E-02 15 F= -.13671274E+04 E0= -.13671107E+04 d E =-.295945E-02 curvature: -2.74 expect dE=-0.223E-01 dE for cont linesearch -0.830E-06 trial: gam= 1.31517 g(F)= 0.812E-02 g(S)= 0.000E+00 ort =-0.105E-03 (trialstep = 0.245E+00) search vector abs. value= 0.711E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540617791E+04 0.42155E-04 -0.53498E-01 2816 0.930E-01 0.238E-01 DAV: 2 -0.134540765181E+04 -0.14739E-02 -0.13451E-02 3232 0.140E-01 0.238E-01 DAV: 3 -0.134540882436E+04 -0.11726E-02 -0.18089E-03 3456 0.615E-02 0.509E-01 DAV: 4 -0.134540721822E+04 0.16061E-02 -0.47530E-04 3168 0.461E-02 0.862E-02 DAV: 5 -0.134540726129E+04 -0.43071E-04 -0.95528E-04 3232 0.266E-02 0.700E-02 DAV: 6 -0.134540721538E+04 0.45916E-04 -0.71116E-04 3360 0.169E-02 0.218E-02 DAV: 7 -0.134540721310E+04 0.22822E-05 -0.46308E-05 2816 0.722E-03 16 F= -.13671289E+04 E0= -.13671121E+04 d E =-.148428E-02 trial-energy change: -0.001484 1 .order -0.001482 -0.001959 -0.001005 step: 0.5037(harm= 0.5037) dis= 0.00709 next Energy= -1367.129447 (dE=-0.201E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540606430E+04 0.11511E-02 -0.59393E-01 2816 0.980E-01 0.248E-01 DAV: 2 -0.134540768162E+04 -0.16173E-02 -0.14924E-02 3232 0.147E-01 0.246E-01 DAV: 3 -0.134540899473E+04 -0.13131E-02 -0.19859E-03 3456 0.642E-02 0.537E-01 DAV: 4 -0.134540721948E+04 0.17753E-02 -0.56335E-04 3168 0.483E-02 0.902E-02 DAV: 5 -0.134540726633E+04 -0.46858E-04 -0.98555E-04 3200 0.280E-02 0.716E-02 DAV: 6 -0.134540721739E+04 0.48939E-04 -0.76312E-04 3360 0.176E-02 0.236E-02 DAV: 7 -0.134540721449E+04 0.29094E-05 -0.49371E-05 2816 0.732E-03 17 F= -.13671294E+04 E0= -.13671127E+04 d E =-.200398E-02 curvature: -2.24 expect dE=-0.107E-01 dE for cont linesearch -0.107E-06 trial: gam= 0.57144 g(F)= 0.477E-02 g(S)= 0.000E+00 ort =-0.583E-04 (trialstep = 0.297E+00) search vector abs. value= 0.279E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540757235E+04 -0.35495E-03 -0.26018E-01 2816 0.653E-01 0.153E-01 DAV: 2 -0.134540815200E+04 -0.57965E-03 -0.63245E-03 3200 0.963E-02 0.825E-02 DAV: 3 -0.134540847807E+04 -0.32607E-03 -0.98449E-04 3552 0.315E-02 0.223E-01 DAV: 4 -0.134540810657E+04 0.37150E-03 -0.19632E-04 2976 0.233E-02 0.534E-02 DAV: 5 -0.134540811357E+04 -0.69926E-05 -0.45447E-04 2944 0.157E-02 0.429E-02 DAV: 6 -0.134540809693E+04 0.16637E-04 -0.15152E-04 3136 0.104E-02 0.114E-02 DAV: 7 -0.134540809750E+04 -0.57458E-06 -0.97432E-06 2464 0.448E-03 18 F= -.13671305E+04 E0= -.13671138E+04 d E =-.110774E-02 trial-energy change: -0.001108 1 .order -0.001106 -0.001407 -0.000804 step: 0.6923(harm= 0.6923) dis= 0.00665 next Energy= -1367.131080 (dE=-0.164E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540743033E+04 0.66660E-03 -0.46109E-01 2816 0.868E-01 0.204E-01 DAV: 2 -0.134540846008E+04 -0.10297E-02 -0.11167E-02 3200 0.128E-01 0.117E-01 DAV: 3 -0.134540916339E+04 -0.70331E-03 -0.18702E-03 3552 0.446E-02 0.319E-01 DAV: 4 -0.134540836254E+04 0.80084E-03 -0.33617E-04 3168 0.333E-02 0.677E-02 DAV: 5 -0.134540837480E+04 -0.12255E-04 -0.87586E-04 3136 0.210E-02 0.560E-02 DAV: 6 -0.134540834641E+04 0.28384E-04 -0.23231E-04 3232 0.134E-02 0.165E-02 DAV: 7 -0.134540834686E+04 -0.44132E-06 -0.23792E-05 2912 0.605E-03 19 F= -.13671311E+04 E0= -.13671144E+04 d E =-.165437E-02 curvature: -2.04 expect dE=-0.146E-01 dE for cont linesearch -0.258E-06 trial: gam= 1.48688 g(F)= 0.717E-02 g(S)= 0.000E+00 ort = 0.595E-04 (trialstep = 0.152E+00) search vector abs. value= 0.691E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540885210E+04 -0.50568E-03 -0.16127E-01 2816 0.503E-01 0.107E-01 DAV: 2 -0.134540920680E+04 -0.35470E-03 -0.37511E-03 3200 0.735E-02 0.651E-02 DAV: 3 -0.134540936684E+04 -0.16003E-03 -0.12796E-04 3264 0.218E-02 0.161E-01 DAV: 4 -0.134540918037E+04 0.18647E-03 -0.77062E-05 2816 0.167E-02 0.414E-02 DAV: 5 -0.134540919086E+04 -0.10490E-04 -0.29867E-04 2912 0.120E-02 0.360E-02 DAV: 6 -0.134540917829E+04 0.12562E-04 -0.14216E-04 2816 0.796E-03 0.814E-03 DAV: 7 -0.134540917919E+04 -0.89523E-06 -0.52095E-06 2304 0.335E-03 20 F= -.13671321E+04 E0= -.13671154E+04 d E =-.101722E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001017 1 .order -0.001017 -0.001103 -0.000932 step: 0.6080(harm= 0.9802) dis= 0.00967 next Energy= -1367.134650 (dE=-0.356E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540780065E+04 0.13776E-02 -0.14505E+00 2816 0.151E+00 0.319E-01 DAV: 2 -0.134541092529E+04 -0.31246E-02 -0.33616E-02 3232 0.220E-01 0.178E-01 DAV: 3 -0.134541156983E+04 -0.64455E-03 -0.12363E-03 3328 0.561E-02 0.336E-01 DAV: 4 -0.134541082409E+04 0.74574E-03 -0.44692E-04 3072 0.425E-02 0.162E-01 DAV: 5 -0.134541081191E+04 0.12184E-04 -0.29905E-03 3520 0.356E-02 0.113E-01 DAV: 6 -0.134541068853E+04 0.12337E-03 -0.13124E-03 3616 0.235E-02 0.300E-02 DAV: 7 -0.134541068965E+04 -0.11228E-05 -0.63571E-05 3008 0.102E-02 21 F= -.13671342E+04 E0= -.13671175E+04 d E =-.308179E-02 curvature: -3.72 expect dE=-0.170E-01 dE for cont linesearch -0.440E-03 ZBRENT: increasing intervall opt : 1.5200 next Energy= -1367.133799 (dE=-0.271E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134539765172E+04 0.13037E-01 -0.58008E+00 2816 0.301E+00 0.641E-01 DAV: 2 -0.134541012652E+04 -0.12475E-01 -0.13449E-01 3264 0.439E-01 0.344E-01 DAV: 3 -0.134541156915E+04 -0.14426E-02 -0.51463E-03 3360 0.105E-01 0.531E-01 DAV: 4 -0.134541008307E+04 0.14861E-02 -0.15634E-03 3168 0.788E-02 0.395E-01 DAV: 5 -0.134540972764E+04 0.35542E-03 -0.13731E-02 3680 0.723E-02 0.229E-01 DAV: 6 -0.134540926289E+04 0.46476E-03 -0.50394E-03 3616 0.479E-02 0.891E-02 DAV: 7 -0.134540922820E+04 0.34688E-04 -0.27769E-04 3264 0.220E-02 0.237E-02 DAV: 8 -0.134540923448E+04 -0.62767E-05 -0.46797E-05 3040 0.810E-03 22 F= -.13671338E+04 E0= -.13671171E+04 d E =-.273187E-02 curvature: 3.19 expect dE= 0.792E-01 dE for cont linesearch 0.624E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.0067 next Energy= -1367.134746 (dE=-0.365E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540718510E+04 0.20431E-02 -0.18356E+00 2816 0.170E+00 0.356E-01 DAV: 2 -0.134541114611E+04 -0.39610E-02 -0.42264E-02 3232 0.247E-01 0.213E-01 DAV: 3 -0.134541279515E+04 -0.16490E-02 -0.13351E-03 3296 0.703E-02 0.575E-01 DAV: 4 -0.134541087983E+04 0.19153E-02 -0.11714E-03 3072 0.539E-02 0.147E-01 DAV: 5 -0.134541090916E+04 -0.29331E-04 -0.26065E-03 3392 0.402E-02 0.104E-01 DAV: 6 -0.134541079760E+04 0.11156E-03 -0.13266E-03 3520 0.248E-02 0.265E-02 DAV: 7 -0.134541079976E+04 -0.21629E-05 -0.77357E-05 2944 0.108E-02 23 F= -.13671348E+04 E0= -.13671180E+04 d E =-.367562E-02 curvature: -2.91 expect dE=-0.286E-01 dE for cont linesearch -0.148E-07 trial: gam= 1.42045 g(F)= 0.983E-02 g(S)= 0.000E+00 ort = 0.188E-04 (trialstep = 0.149E+00) search vector abs. value= 0.149E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134541121767E+04 -0.42008E-03 -0.31506E-01 2816 0.701E-01 0.154E-01 DAV: 2 -0.134541192292E+04 -0.70525E-03 -0.73297E-03 3200 0.103E-01 0.107E-01 DAV: 3 -0.134541248174E+04 -0.55882E-03 -0.81174E-04 3552 0.375E-02 0.289E-01 DAV: 4 -0.134541182742E+04 0.65432E-03 -0.21989E-04 3168 0.279E-02 0.424E-02 DAV: 5 -0.134541185671E+04 -0.29285E-04 -0.48962E-04 3136 0.176E-02 0.459E-02 DAV: 6 -0.134541183333E+04 0.23382E-04 -0.22330E-04 3232 0.105E-02 0.113E-02 DAV: 7 -0.134541183397E+04 -0.64078E-06 -0.11786E-05 2592 0.450E-03 24 F= -.13671360E+04 E0= -.13671193E+04 d E =-.127080E-02 trial-energy change: -0.001271 1 .order -0.001269 -0.001474 -0.001063 step: 0.5369(harm= 0.5369) dis= 0.01309 next Energy= -1367.137417 (dE=-0.265E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540831472E+04 0.35186E-02 -0.21163E+00 2816 0.182E+00 0.403E-01 DAV: 2 -0.134541312405E+04 -0.48093E-02 -0.49652E-02 3200 0.267E-01 0.272E-01 DAV: 3 -0.134541660265E+04 -0.34786E-02 -0.55353E-03 3584 0.973E-02 0.649E-01 DAV: 4 -0.134541258812E+04 0.40145E-02 -0.12084E-03 3232 0.705E-02 0.112E-01 DAV: 5 -0.134541275907E+04 -0.17095E-03 -0.38879E-03 3392 0.453E-02 0.128E-01 DAV: 6 -0.134541259101E+04 0.16806E-03 -0.12985E-03 3360 0.262E-02 0.478E-02 DAV: 7 -0.134541258480E+04 0.62063E-05 -0.15124E-04 3008 0.127E-02 0.145E-02 DAV: 8 -0.134541258743E+04 -0.26210E-05 -0.17310E-05 2912 0.528E-03 25 F= -.13671374E+04 E0= -.13671207E+04 d E =-.263859E-02 curvature: -4.06 expect dE=-0.298E-01 dE for cont linesearch -0.165E-08 trial: gam= 0.74609 g(F)= 0.733E-02 g(S)= 0.000E+00 ort =-0.778E-05 (trialstep = 0.227E+00) search vector abs. value= 0.904E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134541294213E+04 -0.35733E-03 -0.39557E-01 2816 0.783E-01 0.184E-01 DAV: 2 -0.134541381358E+04 -0.87145E-03 -0.94061E-03 3264 0.116E-01 0.104E-01 DAV: 3 -0.134541413128E+04 -0.31770E-03 -0.88881E-04 3392 0.327E-02 0.246E-01 DAV: 4 -0.134541377889E+04 0.35239E-03 -0.34413E-04 3104 0.255E-02 0.849E-02 DAV: 5 -0.134541378817E+04 -0.92759E-05 -0.52333E-04 3040 0.208E-02 0.591E-02 DAV: 6 -0.134541375640E+04 0.31768E-04 -0.43603E-04 3360 0.143E-02 0.180E-02 DAV: 7 -0.134541375504E+04 0.13593E-05 -0.23690E-05 2688 0.609E-03 26 F= -.13671389E+04 E0= -.13671222E+04 d E =-.144379E-02 trial-energy change: -0.001444 1 .order -0.001442 -0.001661 -0.001223 step: 0.8602(harm= 0.8602) dis= 0.01736 next Energy= -1367.140557 (dE=-0.315E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134540833806E+04 0.54183E-02 -0.30793E+00 2816 0.219E+00 0.511E-01 DAV: 2 -0.134541523793E+04 -0.68999E-02 -0.73865E-02 3264 0.325E-01 0.315E-01 DAV: 3 -0.134541929790E+04 -0.40600E-02 -0.73171E-03 3456 0.102E-01 0.917E-01 DAV: 4 -0.134541474761E+04 0.45503E-02 -0.41398E-03 3136 0.814E-02 0.222E-01 DAV: 5 -0.134541485065E+04 -0.10304E-03 -0.33461E-03 3232 0.593E-02 0.156E-01 DAV: 6 -0.134541462890E+04 0.22175E-03 -0.35250E-03 3552 0.390E-02 0.583E-02 DAV: 7 -0.134541460140E+04 0.27501E-04 -0.23430E-04 3136 0.168E-02 0.240E-02 DAV: 8 -0.134541460260E+04 -0.11970E-05 -0.56744E-05 3168 0.867E-03 27 F= -.13671405E+04 E0= -.13671238E+04 d E =-.306260E-02 curvature: -5.31 expect dE=-0.636E-01 dE for cont linesearch -0.227E-05 trial: gam= 1.63118 g(F)= 0.120E-01 g(S)= 0.000E+00 ort =-0.197E-03 (trialstep = 0.127E+00) search vector abs. value= 0.252E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134541503443E+04 -0.43303E-03 -0.33603E-01 2816 0.706E-01 0.145E-01 DAV: 2 -0.134541577317E+04 -0.73874E-03 -0.78187E-03 3232 0.104E-01 0.820E-02 DAV: 3 -0.134541595284E+04 -0.17967E-03 -0.21499E-04 3392 0.252E-02 0.185E-01 DAV: 4 -0.134541574780E+04 0.20504E-03 -0.13762E-04 2976 0.197E-02 0.646E-02 DAV: 5 -0.134541574845E+04 -0.65481E-06 -0.31668E-04 3072 0.162E-02 0.360E-02 DAV: 6 -0.134541573754E+04 0.10916E-04 -0.18645E-04 3232 0.934E-03 0.137E-02 DAV: 7 -0.134541573737E+04 0.16812E-06 -0.16564E-05 2368 0.472E-03 28 F= -.13671418E+04 E0= -.13671252E+04 d E =-.133143E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001331 1 .order -0.001328 -0.001479 -0.001177 step: 0.5076(harm= 0.6224) dis= 0.01754 next Energy= -1367.144098 (dE=-0.363E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134541119762E+04 0.45399E-02 -0.30213E+00 2816 0.212E+00 0.434E-01 DAV: 2 -0.134541777243E+04 -0.65748E-02 -0.70334E-02 3232 0.313E-01 0.246E-01 DAV: 3 -0.134541936292E+04 -0.15905E-02 -0.19902E-03 3328 0.757E-02 0.575E-01 DAV: 4 -0.134541754030E+04 0.18226E-02 -0.14000E-03 3072 0.590E-02 0.195E-01 DAV: 5 -0.134541748172E+04 0.58578E-04 -0.25900E-03 3232 0.484E-02 0.104E-01 DAV: 6 -0.134541739432E+04 0.87398E-04 -0.15172E-03 3584 0.272E-02 0.470E-02 DAV: 7 -0.134541738124E+04 0.13084E-04 -0.19203E-04 3008 0.143E-02 0.157E-02 DAV: 8 -0.134541738417E+04 -0.29277E-05 -0.22168E-05 2976 0.546E-03 29 F= -.13671440E+04 E0= -.13671274E+04 d E =-.356426E-02 curvature: -6.36 expect dE=-0.406E-01 dE for cont linesearch -0.137E-03 ZBRENT: extrapolating opt : 0.6354 next Energy= -1367.144184 (dE=-0.371E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134541663471E+04 0.74653E-03 -0.34101E-01 2816 0.712E-01 0.147E-01 DAV: 2 -0.134541739657E+04 -0.76186E-03 -0.79515E-03 3232 0.105E-01 0.932E-02 DAV: 3 -0.134541776488E+04 -0.36830E-03 -0.28097E-04 3296 0.305E-02 0.257E-01 DAV: 4 -0.134541734178E+04 0.42310E-03 -0.23458E-04 3008 0.241E-02 0.548E-02 DAV: 5 -0.134541735869E+04 -0.16914E-04 -0.36609E-04 3072 0.172E-02 0.389E-02 DAV: 6 -0.134541734508E+04 0.13612E-04 -0.20624E-04 3232 0.970E-03 0.137E-02 DAV: 7 -0.134541734521E+04 -0.12983E-06 -0.17747E-05 2432 0.500E-03 30 F= -.13671442E+04 E0= -.13671275E+04 d E =-.372059E-02 curvature: -6.90 expect dE=-0.618E-01 dE for cont linesearch -0.368E-07 trial: gam= 0.69630 g(F)= 0.896E-02 g(S)= 0.000E+00 ort =-0.366E-04 (trialstep = 0.229E+00) search vector abs. value= 0.131E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134541807708E+04 -0.73200E-03 -0.54355E-01 2816 0.911E-01 0.259E-01 DAV: 2 -0.134542064770E+04 -0.25706E-02 -0.13558E-02 3168 0.145E-01 0.502E-01 DAV: 3 -0.134541986511E+04 0.78258E-03 -0.22323E-03 3328 0.670E-02 0.309E-01 DAV: 4 -0.134541916135E+04 0.70377E-03 -0.27005E-04 3072 0.327E-02 0.717E-02 DAV: 5 -0.134541923824E+04 -0.76894E-04 -0.13213E-03 3424 0.273E-02 0.806E-02 DAV: 6 -0.134541916906E+04 0.69178E-04 -0.54815E-04 3392 0.149E-02 0.296E-02 DAV: 7 -0.134541916600E+04 0.30690E-05 -0.38706E-05 2816 0.677E-03 31 F= -.13671458E+04 E0= -.13671291E+04 d E =-.158261E-02 trial-energy change: -0.001583 1 .order -0.001577 -0.002042 -0.001112 step: 0.5020(harm= 0.5020) dis= 0.01278 next Energy= -1367.146433 (dE=-0.224E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134541857189E+04 0.59718E-03 -0.77752E-01 2816 0.109E+00 0.312E-01 DAV: 2 -0.134542239319E+04 -0.38213E-02 -0.19461E-02 3168 0.175E-01 0.626E-01 DAV: 3 -0.134542113644E+04 0.12567E-02 -0.34641E-03 3264 0.821E-02 0.365E-01 DAV: 4 -0.134542013209E+04 0.10044E-02 -0.38455E-04 3072 0.389E-02 0.914E-02 DAV: 5 -0.134542024406E+04 -0.11197E-03 -0.21566E-03 3552 0.340E-02 0.105E-01 DAV: 6 -0.134542013486E+04 0.10920E-03 -0.79142E-04 3520 0.183E-02 0.437E-02 DAV: 7 -0.134542012566E+04 0.92026E-05 -0.74765E-05 2784 0.873E-03 32 F= -.13671464E+04 E0= -.13671297E+04 d E =-.225779E-02 curvature: -3.68 expect dE=-0.253E-01 dE for cont linesearch -0.653E-07 trial: gam= 0.75880 g(F)= 0.687E-02 g(S)= 0.000E+00 ort = 0.482E-04 (trialstep = 0.283E+00) search vector abs. value= 0.824E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134542079865E+04 -0.66379E-03 -0.50760E-01 2816 0.877E-01 0.228E-01 DAV: 2 -0.134542188721E+04 -0.10886E-02 -0.11619E-02 3232 0.128E-01 0.110E-01 DAV: 3 -0.134542210708E+04 -0.21987E-03 -0.32787E-04 3360 0.310E-02 0.216E-01 DAV: 4 -0.134542186762E+04 0.23946E-03 -0.20668E-04 3072 0.251E-02 0.103E-01 DAV: 5 -0.134542184206E+04 0.25555E-04 -0.52391E-04 3200 0.206E-02 0.455E-02 DAV: 6 -0.134542182283E+04 0.19235E-04 -0.35667E-04 3264 0.122E-02 0.203E-02 DAV: 7 -0.134542181995E+04 0.28730E-05 -0.37150E-05 2624 0.583E-03 33 F= -.13671480E+04 E0= -.13671313E+04 d E =-.155243E-02 trial-energy change: -0.001552 1 .order -0.001551 -0.001956 -0.001145 step: 0.6838(harm= 0.6838) dis= 0.01394 next Energy= -1367.148809 (dE=-0.236E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134542082178E+04 0.10010E-02 -0.10132E+00 2816 0.124E+00 0.325E-01 DAV: 2 -0.134542302714E+04 -0.22054E-02 -0.23038E-02 3200 0.181E-01 0.177E-01 DAV: 3 -0.134542480291E+04 -0.17758E-02 -0.10068E-03 3328 0.603E-02 0.574E-01 DAV: 4 -0.134542282977E+04 0.19731E-02 -0.11396E-03 3104 0.497E-02 0.108E-01 DAV: 5 -0.134542288727E+04 -0.57504E-04 -0.13431E-03 3296 0.314E-02 0.716E-02 DAV: 6 -0.134542283043E+04 0.56836E-04 -0.75958E-04 3648 0.182E-02 0.253E-02 DAV: 7 -0.134542282650E+04 0.39312E-05 -0.68211E-05 2912 0.867E-03 34 F= -.13671488E+04 E0= -.13671321E+04 d E =-.235918E-02 curvature: -4.08 expect dE=-0.338E-01 dE for cont linesearch -0.133E-06 trial: gam= 1.21628 g(F)= 0.829E-02 g(S)= 0.000E+00 ort = 0.517E-04 (trialstep = 0.230E+00) search vector abs. value= 0.130E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134542369405E+04 -0.86362E-03 -0.50929E-01 2816 0.877E-01 0.219E-01 DAV: 2 -0.134542512256E+04 -0.14285E-02 -0.11486E-02 3200 0.130E-01 0.254E-01 DAV: 3 -0.134542592627E+04 -0.80371E-03 -0.12116E-03 3424 0.575E-02 0.387E-01 DAV: 4 -0.134542469601E+04 0.12303E-02 -0.42547E-04 3136 0.378E-02 0.580E-02 DAV: 5 -0.134542473017E+04 -0.34164E-04 -0.29494E-04 3200 0.216E-02 0.421E-02 DAV: 6 -0.134542472364E+04 0.65287E-05 -0.38220E-05 3232 0.890E-03 35 F= -.13671504E+04 E0= -.13671336E+04 d E =-.157768E-02 trial-energy change: -0.001578 1 .order -0.001563 -0.001918 -0.001207 step: 0.6198(harm= 0.6198) dis= 0.01576 next Energy= -1367.151396 (dE=-0.259E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134542343916E+04 0.12910E-02 -0.14669E+00 2816 0.149E+00 0.373E-01 DAV: 2 -0.134542756269E+04 -0.41235E-02 -0.33166E-02 3136 0.221E-01 0.443E-01 DAV: 3 -0.134542964683E+04 -0.20841E-02 -0.38819E-03 3392 0.982E-02 0.599E-01 DAV: 4 -0.134542635744E+04 0.32894E-02 -0.96438E-04 3136 0.609E-02 0.124E-01 DAV: 5 -0.134542651732E+04 -0.15989E-03 -0.18830E-03 3264 0.431E-02 0.155E-01 DAV: 6 -0.134542639217E+04 0.12515E-03 -0.71738E-04 3328 0.197E-02 0.829E-02 DAV: 7 -0.134542635125E+04 0.40919E-04 -0.93412E-05 2976 0.124E-02 0.176E-02 DAV: 8 -0.134542635399E+04 -0.27408E-05 -0.12125E-05 2528 0.487E-03 36 F= -.13671515E+04 E0= -.13671348E+04 d E =-.266555E-02 curvature: -4.84 expect dE=-0.336E-01 dE for cont linesearch -0.122E-05 trial: gam= 0.81514 g(F)= 0.695E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.308E+00) search vector abs. value= 0.938E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134542682767E+04 -0.47643E-03 -0.67961E-01 2816 0.101E+00 0.281E-01 DAV: 2 -0.134542925800E+04 -0.24303E-02 -0.16203E-02 3200 0.155E-01 0.386E-01 DAV: 3 -0.134542945789E+04 -0.19990E-03 -0.16818E-03 3360 0.717E-02 0.465E-01 DAV: 4 -0.134542816561E+04 0.12923E-02 -0.68375E-04 3168 0.460E-02 0.111E-01 DAV: 5 -0.134542816877E+04 -0.31669E-05 -0.47703E-04 3104 0.287E-02 0.580E-02 DAV: 6 -0.134542814806E+04 0.20714E-04 -0.12308E-04 3200 0.125E-02 0.209E-02 DAV: 7 -0.134542814822E+04 -0.15990E-06 -0.57823E-05 2560 0.629E-03 37 F= -.13671531E+04 E0= -.13671364E+04 d E =-.160489E-02 trial-energy change: -0.001605 1 .order -0.001594 -0.002185 -0.001002 step: 0.5687(harm= 0.5687) dis= 0.01212 next Energy= -1367.153493 (dE=-0.202E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134542779123E+04 0.35683E-03 -0.48843E-01 2816 0.858E-01 0.240E-01 DAV: 2 -0.134542977436E+04 -0.19831E-02 -0.11831E-02 3168 0.133E-01 0.370E-01 DAV: 3 -0.134542949175E+04 0.28262E-03 -0.12858E-03 3296 0.620E-02 0.351E-01 DAV: 4 -0.134542875174E+04 0.74000E-03 -0.36352E-04 3104 0.365E-02 0.914E-02 DAV: 5 -0.134542875313E+04 -0.13847E-05 -0.27984E-04 3104 0.234E-02 0.475E-02 DAV: 6 -0.134542874040E+04 0.12724E-04 -0.70751E-05 3136 0.104E-02 0.200E-02 DAV: 7 -0.134542873927E+04 0.11309E-05 -0.46824E-05 2368 0.550E-03 38 F= -.13671535E+04 E0= -.13671368E+04 d E =-.203525E-02 curvature: -3.76 expect dE=-0.238E-01 dE for cont linesearch -0.367E-07 trial: gam= 0.93515 g(F)= 0.632E-02 g(S)= 0.000E+00 ort =-0.303E-04 (trialstep = 0.360E+00) search vector abs. value= 0.883E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134542997366E+04 -0.12333E-02 -0.88504E-01 2816 0.114E+00 0.251E-01 DAV: 2 -0.134543180289E+04 -0.18292E-02 -0.19612E-02 3232 0.164E-01 0.121E-01 DAV: 3 -0.134543175301E+04 0.49885E-04 -0.59152E-04 3552 0.299E-02 0.968E-02 DAV: 4 -0.134543213613E+04 -0.38312E-03 -0.77521E-04 3520 0.303E-02 0.240E-01 DAV: 5 -0.134543174423E+04 0.39190E-03 -0.21510E-04 3072 0.280E-02 0.635E-02 DAV: 6 -0.134543171518E+04 0.29045E-04 -0.55995E-04 3488 0.162E-02 0.232E-02 DAV: 7 -0.134543171361E+04 0.15701E-05 -0.33109E-05 2880 0.724E-03 39 F= -.13671553E+04 E0= -.13671387E+04 d E =-.180623E-02 trial-energy change: -0.001806 1 .order -0.001791 -0.002266 -0.001316 step: 0.8583(harm= 0.8583) dis= 0.01814 next Energy= -1367.156211 (dE=-0.270E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134543092453E+04 0.79065E-03 -0.16950E+00 2816 0.158E+00 0.349E-01 DAV: 2 -0.134543443218E+04 -0.35076E-02 -0.37543E-02 3232 0.227E-01 0.168E-01 DAV: 3 -0.134543428764E+04 0.14454E-03 -0.99876E-04 3488 0.406E-02 0.106E-01 DAV: 4 -0.134543456684E+04 -0.27920E-03 -0.13698E-03 3360 0.396E-02 0.208E-01 DAV: 5 -0.134543442053E+04 0.14630E-03 -0.27167E-04 3104 0.319E-02 0.151E-01 DAV: 6 -0.134543425694E+04 0.16360E-03 -0.69204E-04 3136 0.200E-02 0.295E-02 DAV: 7 -0.134543425409E+04 0.28451E-05 -0.85852E-05 2912 0.974E-03 40 F= -.13671562E+04 E0= -.13671397E+04 d E =-.272913E-02 curvature: -6.02 expect dE=-0.499E-01 dE for cont linesearch -0.647E-07 trial: gam= 1.27322 g(F)= 0.828E-02 g(S)= 0.000E+00 ort = 0.308E-04 (trialstep = 0.268E+00) search vector abs. value= 0.152E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134543557107E+04 -0.13141E-02 -0.78653E-01 2816 0.109E+00 0.261E-01 DAV: 2 -0.134543725758E+04 -0.16865E-02 -0.18109E-02 3232 0.159E-01 0.136E-01 DAV: 3 -0.134543726611E+04 -0.85356E-05 -0.88921E-04 3392 0.350E-02 0.135E-01 DAV: 4 -0.134543748553E+04 -0.21942E-03 -0.23231E-04 3168 0.295E-02 0.233E-01 DAV: 5 -0.134543723569E+04 0.24984E-03 -0.15675E-03 3296 0.308E-02 0.943E-02 DAV: 6 -0.134543716229E+04 0.73405E-04 -0.87196E-04 3648 0.194E-02 0.229E-02 DAV: 7 -0.134543716201E+04 0.27439E-06 -0.40741E-05 2816 0.809E-03 41 F= -.13671579E+04 E0= -.13671414E+04 d E =-.169384E-02 trial-energy change: -0.001694 1 .order -0.001688 -0.002230 -0.001146 step: 0.5513(harm= 0.5513) dis= 0.01534 next Energy= -1367.158533 (dE=-0.229E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134543728846E+04 -0.12617E-03 -0.87956E-01 2816 0.115E+00 0.275E-01 DAV: 2 -0.134543916886E+04 -0.18804E-02 -0.20200E-02 3264 0.168E-01 0.144E-01 DAV: 3 -0.134543916609E+04 0.27666E-05 -0.98797E-04 3360 0.368E-02 0.138E-01 DAV: 4 -0.134543944656E+04 -0.28046E-03 -0.26599E-04 3136 0.315E-02 0.255E-01 DAV: 5 -0.134543914059E+04 0.30596E-03 -0.17205E-03 3360 0.327E-02 0.997E-02 DAV: 6 -0.134543905909E+04 0.81499E-04 -0.96167E-04 3680 0.203E-02 0.247E-02 DAV: 7 -0.134543905867E+04 0.42480E-06 -0.45606E-05 2912 0.855E-03 42 F= -.13671585E+04 E0= -.13671420E+04 d E =-.230487E-02 curvature: -5.02 expect dE=-0.256E-01 dE for cont linesearch -0.923E-07 trial: gam= 0.62979 g(F)= 0.510E-02 g(S)= 0.000E+00 ort =-0.528E-04 (trialstep = 0.325E+00) search vector abs. value= 0.651E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134544008290E+04 -0.10238E-02 -0.51393E-01 2816 0.880E-01 0.217E-01 DAV: 2 -0.134544119555E+04 -0.11127E-02 -0.11948E-02 3264 0.130E-01 0.101E-01 DAV: 3 -0.134544114778E+04 0.47774E-04 -0.61669E-04 3392 0.272E-02 0.702E-02 DAV: 4 -0.134544125454E+04 -0.10676E-03 -0.54683E-04 3328 0.232E-02 0.138E-01 DAV: 5 -0.134544122171E+04 0.32837E-04 -0.18412E-04 3136 0.211E-02 0.115E-01 DAV: 6 -0.134544112068E+04 0.10102E-03 -0.43151E-04 3168 0.149E-02 0.152E-02 DAV: 7 -0.134544112448E+04 -0.37956E-05 -0.23891E-05 2720 0.582E-03 43 F= -.13671598E+04 E0= -.13671432E+04 d E =-.120767E-02 trial-energy change: -0.001208 1 .order -0.001196 -0.001645 -0.000747 step: 0.5946(harm= 0.5946) dis= 0.01091 next Energy= -1367.160050 (dE=-0.151E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134544143068E+04 -0.31000E-03 -0.35579E-01 2816 0.732E-01 0.181E-01 DAV: 2 -0.134544220053E+04 -0.76985E-03 -0.82707E-03 3264 0.108E-01 0.843E-02 DAV: 3 -0.134544216472E+04 0.35807E-04 -0.44401E-04 3488 0.225E-02 0.556E-02 DAV: 4 -0.134544217727E+04 -0.12555E-04 -0.69416E-04 3552 0.179E-02 0.537E-02 DAV: 5 -0.134544215024E+04 0.27032E-04 -0.30756E-04 2944 0.124E-02 0.157E-02 DAV: 6 -0.134544216925E+04 -0.19008E-04 -0.22228E-05 2752 0.702E-03 0.518E-02 DAV: 7 -0.134544215085E+04 0.18404E-04 -0.11293E-05 2208 0.488E-03 0.724E-03 DAV: 8 -0.134544215236E+04 -0.15145E-05 -0.20569E-07 2080 0.168E-03 44 F= -.13671601E+04 E0= -.13671435E+04 d E =-.152014E-02 curvature: -3.82 expect dE=-0.219E-01 dE for cont linesearch -0.198E-06 trial: gam= 1.11948 g(F)= 0.573E-02 g(S)= 0.000E+00 ort =-0.580E-04 (trialstep = 0.283E+00) search vector abs. value= 0.872E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134544338310E+04 -0.12323E-02 -0.53988E-01 2816 0.900E-01 0.193E-01 DAV: 2 -0.134544453262E+04 -0.11495E-02 -0.12340E-02 3296 0.131E-01 0.112E-01 DAV: 3 -0.134544480750E+04 -0.27488E-03 -0.86732E-04 3424 0.328E-02 0.238E-01 DAV: 4 -0.134544449100E+04 0.31651E-03 -0.35245E-04 3072 0.256E-02 0.936E-02 DAV: 5 -0.134544449428E+04 -0.32800E-05 -0.49852E-04 3168 0.217E-02 0.605E-02 DAV: 6 -0.134544445824E+04 0.36039E-04 -0.48654E-04 3456 0.149E-02 0.157E-02 DAV: 7 -0.134544445834E+04 -0.10009E-06 -0.25132E-05 2816 0.612E-03 45 F= -.13671614E+04 E0= -.13671449E+04 d E =-.135762E-02 trial-energy change: -0.001358 1 .order -0.001353 -0.001603 -0.001104 step: 0.9085(harm= 0.9085) dis= 0.01895 next Energy= -1367.162639 (dE=-0.258E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134544246922E+04 0.19890E-02 -0.26446E+00 2816 0.199E+00 0.428E-01 DAV: 2 -0.134544811571E+04 -0.56465E-02 -0.60401E-02 3264 0.290E-01 0.249E-01 DAV: 3 -0.134544947641E+04 -0.13607E-02 -0.37582E-03 3328 0.722E-02 0.548E-01 DAV: 4 -0.134544791841E+04 0.15580E-02 -0.19226E-03 3104 0.565E-02 0.206E-01 DAV: 5 -0.134544790078E+04 0.17630E-04 -0.20307E-03 3232 0.476E-02 0.128E-01 DAV: 6 -0.134544774165E+04 0.15913E-03 -0.23142E-03 3456 0.319E-02 0.414E-02 DAV: 7 -0.134544773338E+04 0.82682E-05 -0.13411E-04 2912 0.137E-02 0.155E-02 DAV: 8 -0.134544773572E+04 -0.23358E-05 -0.30595E-05 3200 0.676E-03 46 F= -.13671626E+04 E0= -.13671461E+04 d E =-.253025E-02 curvature: -6.99 expect dE=-0.382E-01 dE for cont linesearch -0.863E-06 trial: gam= 0.95094 g(F)= 0.546E-02 g(S)= 0.000E+00 ort =-0.104E-03 (trialstep = 0.408E+00) search vector abs. value= 0.841E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134544754099E+04 0.19239E-03 -0.12004E+00 2816 0.135E+00 0.365E-01 DAV: 2 -0.134545263686E+04 -0.50959E-02 -0.30032E-02 3264 0.212E-01 0.559E-01 DAV: 3 -0.134545165403E+04 0.98283E-03 -0.32393E-03 3360 0.984E-02 0.546E-01 DAV: 4 -0.134544992165E+04 0.17324E-02 -0.98808E-04 3136 0.583E-02 0.141E-01 DAV: 5 -0.134544989295E+04 0.28698E-04 -0.57952E-04 3136 0.336E-02 0.973E-02 DAV: 6 -0.134544983616E+04 0.56795E-04 -0.17040E-04 3200 0.154E-02 0.182E-02 DAV: 7 -0.134544984014E+04 -0.39851E-05 -0.80863E-05 2496 0.667E-03 47 F= -.13671637E+04 E0= -.13671471E+04 d E =-.108763E-02 trial-energy change: -0.001088 1 .order -0.001102 -0.002187 -0.000018 step: 0.4113(harm= 0.4113) dis= 0.00816 next Energy= -1367.163696 (dE=-0.110E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134544984711E+04 -0.10957E-04 -0.11262E-04 3136 0.126E-02 0.110E-02 DAV: 2 -0.134544986221E+04 -0.15094E-04 -0.11105E-05 2368 0.538E-03 0.435E-02 DAV: 3 -0.134544984850E+04 0.13713E-04 -0.55550E-06 2080 0.420E-03 0.570E-03 DAV: 4 -0.134544985142E+04 -0.29207E-05 -0.92398E-08 2080 0.164E-03 48 F= -.13671637E+04 E0= -.13671472E+04 d E =-.109034E-02 curvature: -3.23 expect dE=-0.107E-01 dE for cont linesearch -0.343E-07 trial: gam= 0.56277 g(F)= 0.331E-02 g(S)= 0.000E+00 ort = 0.299E-04 (trialstep = 0.409E+00) search vector abs. value= 0.300E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545098796E+04 -0.11395E-02 -0.42035E-01 2816 0.797E-01 0.211E-01 DAV: 2 -0.134545256959E+04 -0.15816E-02 -0.95496E-03 3168 0.122E-01 0.355E-01 DAV: 3 -0.134545245202E+04 0.11757E-03 -0.11890E-03 3360 0.556E-02 0.295E-01 DAV: 4 -0.134545177984E+04 0.67219E-03 -0.54784E-04 3136 0.308E-02 0.586E-02 DAV: 5 -0.134545181132E+04 -0.31483E-04 -0.53965E-04 3264 0.207E-02 0.518E-02 DAV: 6 -0.134545178973E+04 0.21590E-04 -0.36477E-04 3392 0.122E-02 0.261E-02 DAV: 7 -0.134545178556E+04 0.41689E-05 -0.31811E-05 2720 0.576E-03 49 F= -.13671647E+04 E0= -.13671483E+04 d E =-.103912E-02 trial-energy change: -0.001039 1 .order -0.001033 -0.001358 -0.000707 step: 0.8523(harm= 0.8523) dis= 0.00943 next Energy= -1367.165101 (dE=-0.142E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545217850E+04 -0.38877E-03 -0.49594E-01 2816 0.866E-01 0.232E-01 DAV: 2 -0.134545411813E+04 -0.19396E-02 -0.11331E-02 3168 0.133E-01 0.401E-01 DAV: 3 -0.134545388377E+04 0.23435E-03 -0.14463E-03 3328 0.611E-02 0.314E-01 DAV: 4 -0.134545311554E+04 0.76824E-03 -0.64139E-04 3104 0.332E-02 0.651E-02 DAV: 5 -0.134545314600E+04 -0.30462E-04 -0.60600E-04 3232 0.226E-02 0.551E-02 DAV: 6 -0.134545312265E+04 0.23344E-04 -0.41604E-04 3488 0.132E-02 0.305E-02 DAV: 7 -0.134545311616E+04 0.64922E-05 -0.42014E-05 2688 0.636E-03 50 F= -.13671651E+04 E0= -.13671486E+04 d E =-.139576E-02 curvature: -3.84 expect dE=-0.234E-01 dE for cont linesearch -0.786E-06 trial: gam= 1.91582 g(F)= 0.609E-02 g(S)= 0.000E+00 ort =-0.783E-04 (trialstep = 0.129E+00) search vector abs. value= 0.116E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545381387E+04 -0.69122E-03 -0.15791E-01 2880 0.480E-01 0.109E-01 DAV: 2 -0.134545416045E+04 -0.34658E-03 -0.35120E-03 3232 0.691E-02 0.716E-02 DAV: 3 -0.134545443068E+04 -0.27023E-03 -0.20095E-04 3328 0.241E-02 0.217E-01 DAV: 4 -0.134545411986E+04 0.31082E-03 -0.16282E-04 2784 0.196E-02 0.343E-02 DAV: 5 -0.134545412811E+04 -0.82429E-05 -0.10233E-04 2848 0.114E-02 0.147E-02 DAV: 6 -0.134545412724E+04 0.86240E-06 -0.41165E-05 2624 0.552E-03 51 F= -.13671658E+04 E0= -.13671493E+04 d E =-.672350E-03 trial-energy change: -0.000672 1 .order -0.000668 -0.000765 -0.000572 step: 0.5093(harm= 0.5093) dis= 0.01071 next Energy= -1367.166593 (dE=-0.151E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545340235E+04 0.72575E-03 -0.13803E+00 2816 0.142E+00 0.321E-01 DAV: 2 -0.134545648144E+04 -0.30791E-02 -0.30583E-02 3232 0.204E-01 0.237E-01 DAV: 3 -0.134545926782E+04 -0.27864E-02 -0.19720E-03 3296 0.763E-02 0.738E-01 DAV: 4 -0.134545605059E+04 0.32172E-02 -0.23291E-03 3168 0.618E-02 0.110E-01 DAV: 5 -0.134545611135E+04 -0.60757E-04 -0.14229E-03 3264 0.359E-02 0.640E-02 DAV: 6 -0.134545607199E+04 0.39363E-04 -0.60845E-04 3456 0.183E-02 0.251E-02 DAV: 7 -0.134545606785E+04 0.41389E-05 -0.63887E-05 3008 0.944E-03 52 F= -.13671667E+04 E0= -.13671503E+04 d E =-.160912E-02 curvature: -4.96 expect dE=-0.162E-01 dE for cont linesearch -0.866E-05 trial: gam= 0.35918 g(F)= 0.327E-02 g(S)= 0.000E+00 ort = 0.450E-03 (trialstep = 0.205E+00) search vector abs. value= 0.185E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545657528E+04 -0.50329E-03 -0.76704E-02 2944 0.337E-01 0.114E-01 DAV: 2 -0.134545677352E+04 -0.19824E-03 -0.19549E-03 3264 0.522E-02 0.879E-02 DAV: 3 -0.134545712540E+04 -0.35188E-03 -0.33110E-04 3168 0.268E-02 0.249E-01 DAV: 4 -0.134545672064E+04 0.40476E-03 -0.18726E-04 2880 0.216E-02 0.364E-02 DAV: 5 -0.134545673533E+04 -0.14696E-04 -0.87236E-05 3008 0.106E-02 0.190E-02 DAV: 6 -0.134545673270E+04 0.26367E-05 -0.54308E-05 2464 0.557E-03 53 F= -.13671673E+04 E0= -.13671508E+04 d E =-.575930E-03 trial-energy change: -0.000576 1 .order -0.000566 -0.000703 -0.000428 step: 0.5239(harm= 0.5239) dis= 0.00394 next Energy= -1367.167588 (dE=-0.899E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545686284E+04 -0.12751E-03 -0.18608E-01 2880 0.525E-01 0.179E-01 DAV: 2 -0.134545734806E+04 -0.48522E-03 -0.47424E-03 3296 0.813E-02 0.143E-01 DAV: 3 -0.134545820136E+04 -0.85330E-03 -0.81898E-04 3392 0.421E-02 0.398E-01 DAV: 4 -0.134545721136E+04 0.99000E-03 -0.49611E-04 3168 0.339E-02 0.606E-02 DAV: 5 -0.134545723170E+04 -0.20335E-04 -0.18971E-04 3136 0.164E-02 0.280E-02 DAV: 6 -0.134545722584E+04 0.58612E-05 -0.12282E-04 3040 0.849E-03 0.135E-02 DAV: 7 -0.134545722453E+04 0.13029E-05 -0.17426E-05 2304 0.400E-03 54 F= -.13671676E+04 E0= -.13671512E+04 d E =-.928599E-03 curvature: -1.41 expect dE=-0.363E-02 dE for cont linesearch -0.239E-06 trial: gam= 0.84104 g(F)= 0.256E-02 g(S)= 0.000E+00 ort = 0.559E-04 (trialstep = 0.269E+00) search vector abs. value= 0.158E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545767664E+04 -0.45081E-03 -0.11108E-01 2880 0.419E-01 0.127E-01 DAV: 2 -0.134545790786E+04 -0.23122E-03 -0.25838E-03 3232 0.611E-02 0.551E-02 DAV: 3 -0.134545789708E+04 0.10783E-04 -0.11805E-04 3392 0.128E-02 0.414E-02 DAV: 4 -0.134545799005E+04 -0.92971E-04 -0.18356E-04 2912 0.140E-02 0.125E-01 DAV: 5 -0.134545789354E+04 0.96512E-04 -0.43839E-05 2848 0.131E-02 0.290E-02 DAV: 6 -0.134545788868E+04 0.48559E-05 -0.71421E-05 2432 0.688E-03 55 F= -.13671682E+04 E0= -.13671518E+04 d E =-.588477E-03 trial-energy change: -0.000588 1 .order -0.000589 -0.000701 -0.000476 step: 0.8373(harm= 0.8373) dis= 0.00544 next Energy= -1367.168710 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545760496E+04 0.28857E-03 -0.49683E-01 2816 0.886E-01 0.269E-01 DAV: 2 -0.134545863278E+04 -0.10278E-02 -0.11561E-02 3232 0.129E-01 0.117E-01 DAV: 3 -0.134545859309E+04 0.39692E-04 -0.56694E-04 3424 0.275E-02 0.942E-02 DAV: 4 -0.134545897976E+04 -0.38667E-03 -0.70930E-04 3552 0.291E-02 0.264E-01 DAV: 5 -0.134545856713E+04 0.41263E-03 -0.19813E-04 3168 0.278E-02 0.592E-02 DAV: 6 -0.134545854431E+04 0.22819E-04 -0.31059E-04 3264 0.142E-02 0.177E-02 DAV: 7 -0.134545854281E+04 0.14999E-05 -0.25984E-05 2784 0.639E-03 56 F= -.13671687E+04 E0= -.13671523E+04 d E =-.108183E-02 curvature: -2.53 expect dE=-0.834E-02 dE for cont linesearch -0.167E-07 trial: gam= 1.27425 g(F)= 0.330E-02 g(S)= 0.000E+00 ort =-0.102E-04 (trialstep = 0.209E+00) search vector abs. value= 0.289E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545912486E+04 -0.58055E-03 -0.12971E-01 2816 0.442E-01 0.112E-01 DAV: 2 -0.134545940164E+04 -0.27678E-03 -0.30772E-03 3264 0.656E-02 0.593E-02 DAV: 3 -0.134545942341E+04 -0.21772E-04 -0.15128E-04 3328 0.162E-02 0.804E-02 DAV: 4 -0.134545941942E+04 0.39903E-05 -0.42821E-05 2816 0.133E-02 57 F= -.13671693E+04 E0= -.13671521E+04 d E =-.604817E-03 trial-energy change: -0.000605 1 .order -0.000574 -0.000685 -0.000462 step: 0.6416(harm= 0.6416) dis= 0.00524 next Energy= -1367.169752 (dE=-0.105E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134545927391E+04 0.14950E-03 -0.55333E-01 2816 0.914E-01 0.237E-01 DAV: 2 -0.134546043085E+04 -0.11569E-02 -0.12539E-02 3264 0.134E-01 0.151E-01 DAV: 3 -0.134546138158E+04 -0.95073E-03 -0.11254E-03 3392 0.477E-02 0.367E-01 DAV: 4 -0.134546029765E+04 0.10839E-02 -0.51320E-04 3136 0.392E-02 0.840E-02 DAV: 5 -0.134546030945E+04 -0.11802E-04 -0.45117E-04 3136 0.240E-02 0.392E-02 DAV: 6 -0.134546029579E+04 0.13660E-04 -0.24806E-04 3360 0.122E-02 0.181E-02 DAV: 7 -0.134546029291E+04 0.28794E-05 -0.35994E-05 2592 0.637E-03 58 F= -.13671696E+04 E0= -.13671531E+04 d E =-.913274E-03 curvature: -2.82 expect dE=-0.864E-02 dE for cont linesearch -0.194E-04 trial: gam= 1.02570 g(F)= 0.306E-02 g(S)= 0.000E+00 ort =-0.445E-03 (trialstep = 0.262E+00) search vector abs. value= 0.325E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134546095663E+04 -0.66084E-03 -0.23748E-01 2816 0.595E-01 0.154E-01 DAV: 2 -0.134546165682E+04 -0.70020E-03 -0.55809E-03 3168 0.897E-02 0.194E-01 DAV: 3 -0.134546191939E+04 -0.26257E-03 -0.59283E-04 3328 0.380E-02 0.255E-01 DAV: 4 -0.134546142042E+04 0.49898E-03 -0.25177E-04 2976 0.251E-02 0.497E-02 DAV: 5 -0.134546143583E+04 -0.15418E-04 -0.20616E-04 3232 0.168E-02 0.282E-02 DAV: 6 -0.134546143117E+04 0.46590E-05 -0.64516E-05 3200 0.778E-03 59 F= -.13671701E+04 E0= -.13671536E+04 d E =-.532425E-03 trial-energy change: -0.000532 1 .order -0.000514 -0.000683 -0.000346 step: 0.5313(harm= 0.5313) dis= 0.00446 next Energy= -1367.170304 (dE=-0.691E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134546175580E+04 -0.31996E-03 -0.25005E-01 2816 0.611E-01 0.161E-01 DAV: 2 -0.134546245867E+04 -0.70287E-03 -0.59397E-03 3136 0.921E-02 0.184E-01 DAV: 3 -0.134546284215E+04 -0.38348E-03 -0.62281E-04 3328 0.393E-02 0.277E-01 DAV: 4 -0.134546224775E+04 0.59440E-03 -0.28457E-04 3040 0.272E-02 0.516E-02 DAV: 5 -0.134546226525E+04 -0.17498E-04 -0.22547E-04 3296 0.176E-02 0.293E-02 DAV: 6 -0.134546226016E+04 0.50902E-05 -0.65395E-05 3200 0.803E-03 60 F= -.13671704E+04 E0= -.13671538E+04 d E =-.739510E-03 curvature: -3.32 expect dE=-0.875E-02 dE for cont linesearch -0.499E-06 trial: gam= 0.57639 g(F)= 0.264E-02 g(S)= 0.000E+00 ort = 0.699E-04 (trialstep = 0.316E+00) search vector abs. value= 0.135E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134546285319E+04 -0.58794E-03 -0.15490E-01 2816 0.500E-01 0.131E-01 DAV: 2 -0.134546329367E+04 -0.44048E-03 -0.36970E-03 3200 0.758E-02 0.150E-01 DAV: 3 -0.134546358208E+04 -0.28841E-03 -0.41876E-04 3424 0.342E-02 0.265E-01 DAV: 4 -0.134546313273E+04 0.44935E-03 -0.32535E-04 3136 0.240E-02 0.434E-02 DAV: 5 -0.134546314836E+04 -0.15627E-04 -0.26682E-04 3168 0.148E-02 0.310E-02 DAV: 6 -0.134546313798E+04 0.10382E-04 -0.11519E-04 2848 0.788E-03 0.112E-02 DAV: 7 -0.134546313779E+04 0.19066E-06 -0.63004E-06 2272 0.380E-03 61 F= -.13671710E+04 E0= -.13671545E+04 d E =-.657408E-03 trial-energy change: -0.000657 1 .order -0.000655 -0.000846 -0.000465 step: 0.7012(harm= 0.7012) dis= 0.00344 next Energy= -1367.171290 (dE=-0.938E-03) reached required accuracy - stopping structural energy minimisation