Gaussian 16 23-Jan-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.05899999999986 AuxInfo=1/0/N:35,12,16,2,3,33,1,4,9,11,32,10,5,8,34,20;22,23,24,26,28;21/E:(2,3);(1,2,3,4,5);/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11-1,12.1,16.2;1.3,2.3,3.3,4.3,5.3;/rA:38C3C3C3COHHOC3O1NCHHHCHHHH2RhCCCHCHCHHHOC3OCHHH/rB:s1;s2;s3;s1s4;s3;s2;s1;s8;s9;s9;s11;s12;s12;s12;s11;s16;s16;s16;s4;s4;s21;s21s22;s21s22;s22;s21s23;s23;s21s24s26;s24;s26;s28;s21;s32;s20s33;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/jc1351b/gaussian/216522/Gau-47070.inp" -scrdir="/scratch/jc1351b/gaussian/216522/" oldchk=c5ab3.chk chk=c5ab-ircf.chk CPU= 33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63 mem=50GB #p irc=(rcfc,recalc=20,maxpoints=1000,recorrect=never,forward,stepsize 1/10=5,18=10,22=1,26=3,29=7,38=1,39=12,42=1000,44=3,71=20,129=10,131=1,172=1/1,23 2/12=2,29=1,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=32201,71=2,72=31,74=-58,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=31/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/18=10,22=1,26=3,39=12,42=1000,44=3,71=20,129=10,131=1/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=7,6=1,11=2,14=-2,25=1,30=1,70=32205,71=2,72=31,74=-58,82=7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,22=1,26=3,39=12,42=1000,44=3,71=20,129=10,131=1/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 16 1 1 16 12 16 14 12 1 1 1 12 1 1 1 1 103 12 12 12 1 12 1 12 1 1 1 16 12 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 0 0 2 0 1 1 1 0 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 229.5000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "c5ab-ircf.chk" NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Grimme-D2 -0.0283351831 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.373606 0.000000 2.194072 1.402715 0.000000 2.195516 2.280198 1.402587 0.000000 1.321007 2.246374 2.242223 1.399456 0.000000 3.247968 2.224374 1.082943 2.206978 3.286943 0.000000 2.192177 1.078797 2.246495 3.333564 3.276808 2.729987 0.000000 1.334169 2.444220 3.506815 3.452661 2.274973 4.533829 2.857710 0.000000 2.321525 3.462144 4.400864 4.141964 2.880160 5.439055 3.878423 1.398805 0.000000 2.624948 3.633313 4.319352 3.951284 2.873112 5.307781 4.163908 2.277652 1.215467 0.000000 3.471750 4.591079 5.632041 5.378953 4.051357 6.669739 4.854352 2.255821 1.336196 2.292399 0.000000 4.004486 5.013611 6.166581 6.039184 4.727818 7.172046 5.118246 2.674761 2.475521 3.623387 1.455817 0.000000 4.858145 5.962501 7.032473 6.755646 5.394966 8.063073 6.143460 3.565093 3.247075 4.308504 2.082330 1.093201 0.000000 4.569298 5.372497 6.646468 6.715268 5.480616 7.589303 5.261254 3.263455 3.091235 4.172664 2.104262 1.095230 1.778196 0.000000 3.485878 4.435867 5.560257 5.479610 4.234394 6.538467 4.558634 2.251338 2.631449 3.844578 2.106958 1.086934 1.771328 1.779464 0.000000 4.717177 5.816653 6.793084 6.458922 5.155432 7.819989 6.073492 3.619382 2.402382 2.799767 1.454971 2.470197 2.645779 2.824509 3.394302 0.000000 4.719429 5.791864 6.628955 6.222176 5.007939 7.630692 6.136424 3.851040 2.469282 2.351217 2.088865 3.390474 3.650479 3.777930 4.185276 1.087859 0.000000 5.334320 6.283917 7.378794 7.214628 5.956987 8.361136 6.365000 4.191137 3.089128 3.508702 2.098548 2.739457 2.968897 2.653267 3.763397 1.094831 1.780432 0.000000 5.386421 6.588684 7.502201 7.026499 5.669326 8.560003 6.918304 4.266642 3.149228 3.588402 2.093232 2.737862 2.456023 3.236711 3.664998 1.093847 1.780845 1.780527 0.000000 3.252755 3.323817 2.273050 1.280918 2.298906 2.698281 4.322872 4.420578 5.178247 5.057584 6.328746 6.872458 7.483402 7.627603 6.213155 7.432681 7.232352 8.254969 7.880336 0.000000 3.849084 3.886754 2.873323 2.069601 2.963433 3.181148 4.829825 4.993758 5.218273 4.548808 6.511891 7.479436 8.154881 8.155366 7.126602 7.272670 6.738322 8.055115 7.852464 2.435782 0.000000 5.674019 5.948265 5.054956 4.118827 4.665057 5.338930 6.882267 6.600746 6.445367 5.535930 7.626666 8.783391 9.311443 9.525103 8.609000 8.053719 7.312602 8.899044 8.505198 4.252305 2.194876 0.000000 4.697678 5.259349 4.594578 3.462882 3.621759 5.155421 6.248113 5.463946 5.223478 4.373280 6.337054 7.484682 7.946767 8.283134 7.343148 6.765177 6.077004 7.670270 7.148615 3.739787 2.105114 1.448846 0.000000 5.569066 5.617146 4.788170 4.200044 4.823321 4.955287 6.412854 6.533701 6.364748 5.372142 7.606118 8.806245 9.457763 9.415883 8.674274 8.015734 7.233171 8.734469 8.622576 4.626424 2.210146 1.401897 2.303109 0.000000 6.533209 6.780851 5.768747 4.792098 5.441619 5.952276 7.737262 7.494935 7.402222 6.541245 8.563937 9.678112 10.161407 10.462972 9.456501 9.006720 8.281572 9.887734 9.394924 4.658620 2.920884 1.081417 2.255820 2.222449 0.000000 3.899589 4.440569 4.054006 3.197841 3.136396 4.712273 5.323679 4.585204 4.211120 3.218836 5.383736 6.619762 7.196442 7.301134 6.572559 5.778431 5.045691 6.582382 6.326518 3.943887 2.155759 2.340455 1.435309 2.333356 3.381558 0.000000 4.902785 5.648701 5.034359 3.737041 3.700804 5.679442 6.686147 5.548481 5.316234 4.615312 6.306836 7.373069 7.706174 8.266484 7.208061 6.737748 6.129258 7.724851 6.964802 3.794039 2.825399 2.257700 1.082205 3.345030 2.707831 2.247492 0.000000 4.502450 4.645682 4.123721 3.638362 3.959890 4.510532 5.389440 5.340918 5.063756 4.027203 6.298622 7.532949 8.226927 8.081383 7.475137 6.688094 5.914023 7.351965 7.370574 4.424724 2.150984 2.304213 2.286941 1.450099 3.353756 1.414976 3.333329 0.000000 6.364360 6.224197 5.324006 4.933708 5.706368 5.288782 6.929319 7.386837 7.270484 6.275965 8.531443 9.721559 10.420411 10.275473 9.575078 8.942230 8.146378 9.602960 9.598208 5.307049 2.950401 2.221333 3.351974 1.081238 2.687479 3.372724 4.360670 2.258913 0.000000 3.297568 4.075295 4.026754 3.229038 2.711688 4.861416 4.913335 3.733678 3.186819 2.173394 4.317440 5.588389 6.155567 6.269107 5.616837 4.699660 4.000757 5.516888 5.264005 4.140010 2.875523 3.392078 2.260515 3.381122 4.400134 1.084280 2.722453 2.232154 4.384841 0.000000 4.525817 4.489421 4.161582 4.019579 4.294460 4.487448 5.048635 5.306424 5.012758 3.975144 6.234963 7.464021 8.246177 7.875902 7.455213 6.598460 5.830700 7.121205 7.400908 4.980312 2.870814 3.344662 3.333993 2.256026 4.360447 2.226469 4.347390 1.082367 2.707320 2.682913 0.000000 5.090864 4.825872 3.468857 2.919364 4.205441 3.254551 5.697464 6.359579 6.894977 6.423563 8.164485 8.926350 9.590084 9.620479 8.379209 9.087264 8.659598 9.882847 9.617425 2.384988 2.071220 3.286840 3.676455 3.523495 3.366387 4.178906 4.088005 4.037933 3.807650 4.893813 4.668073 0.000000 5.231605 5.016521 3.688942 3.089367 4.312865 3.503209 5.895675 6.462653 7.167481 6.888658 8.360769 8.950963 9.554611 9.692633 8.286349 9.397528 9.093568 10.227648 9.845829 2.080388 2.991275 4.260750 4.399447 4.707534 4.233431 4.996471 4.534111 5.108191 5.069758 5.558796 5.752507 1.283376 0.000000 4.516489 4.472979 3.323386 2.580401 3.585168 3.409657 5.390544 5.653069 6.458882 6.360681 7.563298 8.021954 8.573781 8.800831 7.294754 8.678973 8.493515 9.525986 9.063146 1.324280 3.238906 4.734853 4.476763 5.262813 4.854384 4.978147 4.419705 5.372336 5.813149 5.313975 6.002000 2.242337 1.256313 0.000000 6.670607 6.369608 5.028119 4.565855 5.780665 4.654206 7.173216 7.897081 8.648820 8.386796 9.823479 10.356316 10.935030 11.101607 9.642143 10.876292 10.580139 11.714410 11.295881 3.502876 4.355498 5.278260 5.637939 5.767114 4.987954 6.373955 5.716807 6.390453 5.945214 7.005762 7.039011 2.373354 1.498929 2.378646 0.000000 6.890283 6.562615 5.300758 4.935472 6.079628 4.918256 7.308343 8.071376 8.951737 8.830806 10.065510 10.452431 11.009381 11.190295 9.654911 11.204991 11.007927 12.032343 11.594424 3.790736 5.126799 6.234698 6.441590 6.730119 5.991134 7.123005 6.430245 7.229102 6.953148 7.645268 7.836831 3.247808 2.139122 2.533964 1.089671 0.000000 7.161139 6.693914 5.308152 5.050912 6.367084 4.745588 7.413879 8.444513 9.183976 8.849369 10.412875 10.994832 11.641487 11.679878 10.301855 11.448002 11.103150 12.239565 11.942376 4.163569 4.611376 5.478921 6.057646 5.763186 5.171145 6.708613 6.300512 6.493016 5.743008 7.419792 7.051675 2.541315 2.140506 3.219322 1.090774 1.796323 0.000000 7.264827 7.124443 5.802655 5.129871 6.240269 5.546589 7.999365 8.439957 9.082194 8.763118 10.229766 10.817421 11.320507 11.627373 10.145951 11.204425 10.863312 12.099453 11.550375 4.028823 4.679201 5.168684 5.587067 5.868663 4.682512 6.533496 5.544982 6.636059 6.069318 7.223625 7.403312 2.834337 2.114580 2.907325 1.095035 1.774303 1.768721 0.000000 0.5033279 0.1604356 0.1336617 -14.54083 -10.51116 -10.49428 -10.48180 -10.42445 -10.41994 -10.41505 -10.41245 -10.40584 -10.39784 -10.38748 -10.36560 -10.36394 -10.36222 -10.33455 -3.45975 -2.23229 -2.19175 -2.18977 -1.32120 -1.26847 -1.24075 -1.18692 -1.14630 -1.10310 -1.09914 -0.98255 -0.92258 -0.92069 -0.91475 -0.88547 -0.86569 -0.85690 -0.77720 -0.77218 -0.73505 -0.73359 -0.72081 -0.71404 -0.70613 -0.67832 -0.67245 -0.65567 -0.63115 -0.62786 -0.61649 -0.60483 -0.59820 -0.59156 -0.58687 -0.58464 -0.58018 -0.57589 -0.56542 -0.56108 -0.55463 -0.54864 -0.54408 -0.53289 -0.52998 -0.52692 -0.52303 -0.51241 -0.50871 -0.50103 -0.48083 -0.47526 -0.46752 -0.45532 -0.43956 -0.43616 -0.42503 -0.41768 -0.41580 -0.39538 -0.37798 -0.36242 -0.11494 -0.08027 0.00451 0.01146 0.02709 0.04155 0.04266 0.04560 0.04844 0.04972 0.06164 0.08003 0.10315 0.11989 0.12773 0.13631 0.14858 0.15712 0.16064 0.16448 0.17209 0.18166 0.18832 0.19276 0.19589 0.20170 0.20819 0.20931 0.21280 0.21340 0.22339 0.22360 0.22618 0.22994 0.23287 0.24253 0.24641 0.25467 0.26177 0.27002 0.27487 0.27948 0.28855 0.30352 0.30634 0.32110 0.33603 0.33966 0.35139 0.36976 0.37795 0.39956 0.42206 0.42746 0.43583 0.45103 0.45552 0.48500 0.51854 0.52616 0.53493 0.54555 0.55465 0.55723 0.56864 0.57491 0.58920 0.59443 0.60107 0.60520 0.61167 0.61261 0.61906 0.63034 0.63325 0.63961 0.65034 0.66208 0.67833 0.68388 0.68928 0.69512 0.70249 0.70904 0.71829 0.72251 0.73877 0.74791 0.75875 0.76477 0.77295 0.78847 0.79166 0.80452 0.82035 0.82634 0.83365 0.83804 0.84427 0.85049 0.86045 0.86599 0.87441 0.87898 0.88353 0.88752 0.89966 0.90092 0.90850 0.91852 0.92406 0.92905 0.93830 0.94135 0.94812 0.95827 0.96452 0.97063 0.98605 0.99560 1.00469 1.00838 1.01800 1.03195 1.04315 1.04915 1.05816 1.07859 1.10298 1.11337 1.13171 1.14053 1.16131 1.16364 1.17729 1.18435 1.19485 1.20719 1.22563 1.23302 1.24471 1.26250 1.27634 1.28826 1.30712 1.31739 1.32424 1.32685 1.33593 1.34897 1.35253 1.37110 1.39539 1.40453 1.42970 1.43294 1.44213 1.45727 1.47115 1.47893 1.49360 1.50240 1.51231 1.52587 1.54054 1.55916 1.56772 1.59566 1.62165 1.63619 1.64261 1.66546 1.67159 1.70210 1.70603 1.76285 1.77133 1.77190 1.78376 1.78826 1.80961 1.81629 1.82338 1.83957 1.83969 1.86216 1.86829 1.87211 1.87583 1.88730 1.90422 1.91644 1.93514 1.94110 1.94934 1.95348 1.95728 1.96684 1.96902 1.98324 1.98958 1.99685 2.01594 2.01626 2.03947 2.04997 2.05744 2.07599 2.08034 2.08452 2.08574 2.09220 2.10270 2.10449 2.11075 2.12352 2.12746 2.13709 2.14051 2.14326 2.15200 2.16426 2.16916 2.19214 2.19595 2.23216 2.24446 2.24780 2.27853 2.28515 2.29967 2.31579 2.33464 2.36089 2.36742 2.37809 2.39129 2.40783 2.41971 2.42456 2.43450 2.44369 2.44928 2.45417 2.46806 2.47635 2.47887 2.48551 2.48899 2.49338 2.50773 2.51817 2.52857 2.53612 2.54819 2.55660 2.57968 2.59067 2.59877 2.61395 2.62878 2.66315 2.69787 2.70909 2.71688 2.71911 2.72241 2.72850 2.73967 2.74534 2.76019 2.77679 2.78416 2.78819 2.79165 2.79522 2.81462 2.86676 2.89352 2.90277 2.91606 2.92758 2.94306 2.94715 2.94953 2.96397 2.97706 3.02363 3.03413 3.05694 3.08719 3.12121 3.13435 3.14251 3.20470 3.23593 3.25350 3.27236 3.28184 3.30259 3.30719 3.32603 3.33797 3.34847 3.39506 3.45099 3.47697 3.48637 3.49844 3.50605 3.55550 3.67016 3.79363 3.80757 3.81175 37.36508 37.69626 38.07013 49.57485 -0.8645 -3.2249 1.1085 3.5180 -61.2941 -111.0843 -118.5694 -10.9882 3.8212 5.1553 35.6885 -14.1017 -21.5868 -10.9882 3.8212 5.1553 -95.6866 -47.6744 25.3168 61.3807 16.5326 -55.1416 33.4971 -19.5117 25.2014 -5.9461 -5001.2455 -2083.1699 -558.5036 42.6945 70.2336 -50.5722 36.3459 -71.0950 57.0908 -1302.5761 -1193.4177 -394.3760 -9.6047 -7.2824 -40.6304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.05899999999986 AuxInfo=1/0/N:12,16,3,2,4,1,9,11,10,5,8;22,23,24,26,28;35,33,32,34;21/E:(1,2);(1,2,3,4,5);(3,4);/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;2.3,3-1,4.1;/rA:38C3C3C3COHHOC3O1NCHHHCHHHHRhCCCHCHCHHHOC3O1CHHH/rB:s1;s2;s3;s1s4;s3;s2;s1;s8;s9;s9;s11;s12;s12;s12;s11;s16;s16;s16;s4;s4;s21;s21s22;s21s22;s22;s21s23;s23;s21s24s26;s24;s26;s28;s21;s32;s33;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.365814 0.000000 2.195244 1.410617 0.000000 2.183277 2.267348 1.391649 0.000000 1.331256 2.240097 2.228287 1.372442 0.000000 3.246098 2.231891 1.083450 2.203027 3.270425 0.000000 2.188727 1.078461 2.248946 3.318997 3.274749 2.731460 0.000000 1.332758 2.446798 3.508050 3.430011 2.275508 4.531343 2.875267 0.000000 2.332532 3.440342 4.424987 4.185811 2.955729 5.467758 3.828139 1.396961 0.000000 2.648753 3.566573 4.365483 4.099391 3.063578 5.360742 4.005182 2.273130 1.216018 0.000000 3.469888 4.596835 5.642770 5.361307 4.050493 6.688146 4.875607 2.255359 1.333474 2.290890 0.000000 3.986412 5.067379 6.155058 5.920251 4.612743 7.168510 5.268043 2.676216 2.473255 3.622697 1.456558 0.000000 4.831072 6.005270 6.992484 6.594243 5.246979 8.028916 6.292856 3.579278 3.239768 4.292062 2.081145 1.093040 0.000000 4.562192 5.449928 6.671917 6.634376 5.394226 7.627941 5.436065 3.243668 3.094217 4.192418 2.105253 1.094843 1.778613 0.000000 3.452367 4.505980 5.519999 5.291133 4.044773 6.503117 4.768961 2.261315 2.626071 3.835449 2.106308 1.087036 1.772000 1.779853 0.000000 4.724270 5.814206 6.821505 6.483620 5.195225 7.862250 6.061370 3.620182 2.402923 2.801980 1.455975 2.473658 2.624858 2.855972 3.390877 0.000000 4.744225 5.744207 6.678719 6.355720 5.167928 7.688302 6.004121 3.849909 2.474904 2.363518 2.091700 3.390996 3.660023 3.761849 4.189340 1.088094 0.000000 5.414929 6.391827 7.522025 7.326848 6.055521 8.531063 6.474779 4.225857 3.147690 3.616027 2.091287 2.681342 2.830690 2.637847 3.723353 1.093886 1.780202 0.000000 5.307287 6.513816 7.405573 6.885726 5.557962 8.474310 6.879131 4.234791 3.088296 3.480186 2.099105 2.802714 2.519459 3.364059 3.687435 1.094224 1.781024 1.780833 0.000000 3.159470 3.306600 2.259854 1.092343 2.100053 2.746712 4.338016 4.309898 5.039096 4.962856 6.135995 6.625303 7.186401 7.418698 5.941739 7.234149 7.132929 8.133744 7.510728 0.000000 3.735656 3.550259 2.628068 2.262858 3.118970 2.896287 4.365143 4.909452 5.181638 4.544019 6.476362 7.402907 8.080750 8.082736 7.012923 7.270271 6.804598 8.145241 7.716760 2.542951 0.000000 5.484108 5.516218 4.762105 4.227703 4.779807 5.005618 6.272687 6.441666 6.304778 5.382795 7.508614 8.648233 9.195637 9.381217 8.450250 7.954808 7.280212 8.882878 8.279786 4.286983 2.153098 0.000000 4.528141 4.877595 4.342947 3.567876 3.753703 4.885673 5.723723 5.328211 5.077827 4.191000 6.215257 7.357400 7.837930 8.146096 7.203184 6.643395 6.024846 7.616996 6.900791 3.727720 2.109562 1.445833 0.000000 5.343717 5.102085 4.471122 4.355777 4.958344 4.588730 5.661306 6.327730 6.230907 5.266356 7.498044 8.661846 9.340788 9.259468 8.488749 7.967971 7.244666 8.787053 8.465413 4.683010 2.158559 1.410067 2.303937 0.000000 6.364278 6.388562 5.488615 4.872505 5.535645 5.624022 7.181170 7.359048 7.265648 6.381221 8.445646 9.548670 10.046391 10.326600 9.309905 8.890969 8.234080 9.850442 9.142791 4.709500 2.877723 1.081420 2.256020 2.229569 0.000000 3.673156 3.967268 3.779546 3.331825 3.292672 4.431633 4.674103 4.387106 4.062759 3.073578 5.271465 6.481983 7.088711 7.150754 6.401857 5.715803 5.052343 6.600525 6.160395 3.895139 2.148875 2.331542 1.423586 2.327717 3.372847 0.000000 4.762266 5.338535 4.804860 3.767616 3.785080 5.433949 6.274508 5.451047 5.167824 4.404520 6.177492 7.251717 7.596847 8.137246 7.087665 6.575920 6.045459 7.613913 6.664777 3.723828 2.824811 2.253031 1.082788 3.346021 2.705695 2.237620 0.000000 4.249719 4.088572 3.819268 3.817466 4.114909 4.183141 4.581704 5.100894 4.922303 3.936318 6.187748 7.378248 8.105382 7.912075 7.273313 6.659198 5.943869 7.424950 7.246559 4.441818 2.131202 2.309531 2.282479 1.454264 3.359293 1.408266 3.327954 0.000000 6.136205 5.698261 5.005083 5.088804 5.832332 4.904267 6.139207 7.171353 7.145208 6.194293 8.429772 9.575041 10.301635 10.117283 9.380129 8.914414 8.174204 9.685753 9.462821 5.387481 2.890136 2.228377 3.352595 1.081386 2.694128 3.368511 4.360937 2.266432 0.000000 3.069235 3.640163 3.800285 3.341453 2.868402 4.640334 4.321184 3.523265 3.023159 2.005037 4.199765 5.446556 6.047727 6.113665 5.442943 4.639688 4.015960 5.529598 5.111373 4.045725 2.885650 3.382862 2.247659 3.375976 4.390608 1.084959 2.707737 2.223398 4.381488 0.000000 4.259007 3.892137 3.879096 4.217408 4.453092 4.182846 4.134757 5.032715 4.883868 3.941701 6.134702 7.302707 8.123238 7.696506 7.234157 6.614269 5.897814 7.252219 7.337019 5.004722 2.860936 3.350773 3.329790 2.259253 4.367265 2.223461 4.341480 1.082475 2.716130 2.676484 0.000000 5.067456 4.596685 3.269644 3.096593 4.377069 2.915181 5.339400 6.365708 6.911820 6.435672 8.187102 8.930130 9.608442 9.608414 8.367102 9.116010 8.736073 9.984650 9.532036 2.824867 2.010278 3.228102 3.737072 3.312519 3.344680 4.133454 4.229593 3.869786 3.504824 4.883753 4.454347 0.000000 5.460391 5.106309 3.711854 3.310280 4.604676 3.367138 5.924094 6.737980 7.411945 7.094514 8.611874 9.201215 9.804732 9.939341 8.530743 9.625775 9.361273 10.526047 9.946671 2.640795 2.979323 4.163445 4.486907 4.519279 4.097768 5.043652 4.701703 5.027425 4.769767 5.678349 5.651190 1.316606 0.000000 5.132806 5.053740 3.750646 2.970261 4.092001 3.696833 5.989912 6.314926 6.998049 6.798884 8.102002 8.601441 9.106198 9.415415 7.897177 9.135000 8.964982 10.072154 9.348257 2.006888 3.244570 4.455953 4.427033 5.047857 4.423762 5.059036 4.377398 5.369788 5.511645 5.534360 6.065768 2.247054 1.224770 0.000000 6.782446 6.262487 4.853517 4.687759 6.017781 4.247661 6.958259 8.081101 8.834727 8.536397 10.039407 10.570745 11.196812 11.270363 9.848388 11.090215 10.830607 11.966803 11.432907 4.035216 4.314962 5.305037 5.856664 5.548674 5.064817 6.427051 6.104954 6.226372 5.547071 7.115908 6.768465 2.359147 1.508520 2.401861 0.000000 7.201993 6.761659 5.372905 5.108632 6.378788 4.817864 7.485371 8.456954 9.288938 9.102108 10.428302 10.840412 11.412106 11.566498 10.050274 11.533396 11.358856 12.418598 11.815863 4.318807 5.112300 6.160141 6.573716 6.517352 5.888727 7.187004 6.681249 7.124015 6.588437 7.793971 7.683635 3.275178 2.144078 2.551339 1.089628 0.000000 6.835766 6.112183 4.743886 4.894833 6.263575 3.940025 6.663236 8.157350 8.980016 8.697246 10.212474 10.723387 11.431416 11.336187 9.990766 11.303617 11.040189 12.117271 11.738805 4.439434 4.532562 5.703682 6.309467 5.679263 5.584971 6.678719 6.702718 6.289412 5.543526 7.353985 6.670466 2.587797 2.149069 3.166591 1.092986 1.790573 0.000000 7.536201 7.049147 5.647166 5.420244 6.724604 5.069214 7.750730 8.833511 9.471576 9.058798 10.698656 11.327830 11.934229 12.051885 10.662125 11.661981 11.323359 12.567093 11.984206 4.769916 4.641290 5.189992 5.952587 5.501241 4.753914 6.670683 6.211191 6.403771 5.386243 7.472924 7.014443 2.699924 2.135238 3.043510 1.094106 1.781557 1.762914 0.000000 0.5492349 0.1562442 0.1337823 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 421 420 421 421 421 MxSgAt= 38 MxSgA2= 38. Grimme-D2 -0.0283461409 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283597890 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283774547 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283860426 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283884095 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283865608 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283841670 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283795738 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283764184 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283717635 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283657337 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283624523 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283575766 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283548617 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283514943 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283495156 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283477005 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283470588 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283470875 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283482320 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283501434 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283529200 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283564899 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283608043 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283658248 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283715314 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283779307 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283850450 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0283929032 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284015383 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284109784 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284212316 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284322946 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284441657 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284568405 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284702943 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284844844 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0284993441 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0285147746 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0285305140 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0285466283 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0285628072 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0285789901 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0285950996 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0286110726 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0286269023 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0286425768 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0286580759 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0286733966 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0286885405 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0287034685 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0287181468 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0287324764 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0287465436 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0287599537 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0287741849 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0287863828 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0288010550 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0288124871 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0288273366 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0288419439 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0288570486 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0288725858 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0288885671 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0289049745 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0289217727 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0289387459 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0289556948 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0289723900 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0289887041 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0290043947 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0290197085 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0290336558 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0290480597 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0290593577 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0290699995 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0290826989 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0290916766 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291016602 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291080803 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291146812 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291207580 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291265076 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291322345 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291382556 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291446369 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291513976 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291584635 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291658008 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291732737 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291807974 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291883968 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0291961584 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292042464 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292128834 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292222817 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292325122 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292432288 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292541705 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292650429 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292759574 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292869164 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0292982034 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0293100226 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0293226436 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0293363797 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0293514280 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0293675099 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0293842804 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 Grimme-D2 -0.0294020334 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 420 420 420 420 420 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1084.70545063258 -1084.70723232791 -0.001781695334 -1084.70738356247 -0.000151234557 -1084.70755850566 -0.000174943189 -1084.70758572661 -0.000027220955 -1084.70759668284 -0.000010956230 -1084.70759966130 -0.000002978461 -1084.70760095139 -0.000001290085 -1084.70760132160 -0.000000370210 -1084.70760149833 -0.000000176727 -1084.70760154363 -0.000000045299 -1084.70760155434 -0.000000010718 -1084.70760155567 -0.000000001331 -1084.70760155583 -0.000000000161 -1084.70760155588 -0.000000000042 -1084.70760155592 -0.000000000040 -1084.70760156 16 1.008564965705e+03 -6.374110574806e+03 2.337068507279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 254.508 -10.653 243.200 -0.089 3.064 193.527 -3.40125569e-01 -1.26877174e+00 4.36105172e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 8 1 1 8 6 8 7 6 1 1 1 6 1 1 1 1 45 6 6 6 1 6 1 6 1 1 1 8 6 8 6 1 1 1 0.000185935 -0.000577836 -0.001377363 0.000963287 -0.000399522 0.000771764 -0.001423688 0.000563887 0.001578944 -0.000278763 0.001954201 -0.001376052 -0.000643351 0.000314885 -0.000813971 0.000273359 0.000263955 -0.000039162 0.000103403 -0.000025883 -0.000006133 0.000975344 -0.000064720 0.000671787 -0.000510773 -0.000534441 -0.000259109 0.000211823 0.000227625 0.000197131 0.000083654 0.000048179 0.000060611 0.000011669 0.000171335 -0.000235207 0.000010235 -0.000064696 0.000041612 0.000062736 -0.000015348 0.000031603 0.000012131 -0.000007841 -0.000029732 -0.000091374 0.000139194 -0.000004545 -0.000030959 -0.000069502 0.000046101 0.000020002 -0.000018282 -0.000015090 0.000040087 -0.000036355 0.000031198 -0.005050701 -0.002389094 0.001681955 0.002048407 -0.002087020 0.001426831 0.000182959 0.000032290 -0.000305902 -0.000051623 0.000700387 0.000497302 0.000391101 0.000807851 -0.001076837 -0.000081892 -0.000081546 0.000081911 -0.000155170 -0.000011800 0.000285821 0.000027040 0.000067532 -0.000046741 -0.000290222 0.000020983 -0.000200255 -0.000006414 0.000018296 0.000046805 -0.000024034 -0.000060510 -0.000001089 -0.000032688 -0.000002674 -0.000065507 -0.001218486 -0.002759406 0.001600181 -0.002455673 0.003130969 -0.002340306 0.005711921 0.001196259 -0.001580797 0.000725854 -0.000480727 0.000564648 0.000049047 -0.000071489 0.000081140 0.000147094 0.000045068 0.000013275 0.000108722 0.000055795 0.000063177 0.005711921 0.001094700 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -1084.70674355538 -1084.70829142496 -0.001547869570 -1084.70843182713 -0.000140402178 -1084.70856950810 -0.000137680972 -1084.70858790647 -0.000018398365 -1084.70859746786 -0.000009561395 -1084.70860005197 -0.000002584102 -1084.70860117089 -0.000001118924 -1084.70860147883 -0.000000307941 -1084.70860163059 -0.000000151754 -1084.70860167039 -0.000000039802 -1084.70860168020 -0.000000009816 -1084.70860168148 -0.000000001277 -1084.70860168164 -0.000000000156 -1084.70860168167 -0.000000000029 -1084.70860168 15 1.008589813016e+03 -6.374225161833e+03 2.337079869861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.70804733520 -1084.70934031088 -0.001292975672 -1084.70945770350 -0.000117392621 -1084.70956282982 -0.000105126323 -1084.70957626440 -0.000013434581 -1084.70958447906 -0.000008214656 -1084.70958659090 -0.000002111842 -1084.70958753910 -0.000000948198 -1084.70958779518 -0.000000256082 -1084.70958792277 -0.000000127590 -1084.70958795738 -0.000000034611 -1084.70958796560 -0.000000008217 -1084.70958796669 -0.000000001098 -1084.70958796681 -0.000000000114 -1084.70958796686 -0.000000000055 -1084.70958797 15 1.008624949558e+03 -6.374154789065e+03 2.336994652958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.70969055772 -1084.71025114554 -0.000560587825 -1084.71029552116 -0.000044375621 -1084.71033045220 -0.000034931034 -1084.71033520185 -0.000004749648 -1084.71033684450 -0.000001642653 -1084.71033744006 -0.000000595566 -1084.71033771319 -0.000000273128 -1084.71033781656 -0.000000103363 -1084.71033786165 -0.000000045096 -1084.71033787622 -0.000000014564 -1084.71033787941 -0.000000003196 -1084.71033787984 -0.000000000428 -1084.71033787987 -0.000000000030 -1084.71033787988 -0.000000000008 -1084.71033788 15 1.008643615188e+03 -6.373736488122e+03 2.336756793221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71066925273 -1084.71085433087 -0.000185078142 -1084.71086723843 -0.000012907561 -1084.71087486565 -0.000007627214 -1084.71087627142 -0.000001405771 -1084.71087708288 -0.000000811464 -1084.71087735504 -0.000000272157 -1084.71087744746 -0.000000092420 -1084.71087748268 -0.000000035222 -1084.71087749626 -0.000000013576 -1084.71087750107 -0.000000004815 -1084.71087750182 -0.000000000742 -1084.71087750192 -0.000000000105 -1084.71087750193 -0.000000000010 -1084.71087750 14 1.008642100823e+03 -6.372923691540e+03 2.336343333817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71117142827 -1084.71129826723 -0.000126838964 -1084.71130681983 -0.000008552594 -1084.71131199600 -0.000005176168 -1084.71131301581 -0.000001019813 -1084.71131337501 -0.000000359197 -1084.71131351975 -0.000000144740 -1084.71131359116 -0.000000071408 -1084.71131361502 -0.000000023866 -1084.71131362406 -0.000000009039 -1084.71131362728 -0.000000003218 -1084.71131362775 -0.000000000470 -1084.71131362781 -0.000000000060 -1084.71131362780 0.000000000012 -1084.71131363 14 1.008639664871e+03 -6.372037312710e+03 2.335895409332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71163031976 -1084.71169910458 -0.000068784826 -1084.71170279473 -0.000003690142 -1084.71170454476 -0.000001750039 -1084.71170501683 -0.000000472069 -1084.71170522300 -0.000000206171 -1084.71170528429 -0.000000061290 -1084.71170530934 -0.000000025043 -1084.71170531818 -0.000000008841 -1084.71170532061 -0.000000002429 -1084.71170532155 -0.000000000943 -1084.71170532166 -0.000000000106 -1084.71170532169 -0.000000000033 -1084.71170532 13 1.008630526338e+03 -6.371076052543e+03 2.335418438656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71192488465 -1084.71204447296 -0.000119588309 -1084.71205230966 -0.000007836699 -1084.71205817513 -0.000005865466 -1084.71205902712 -0.000000851994 -1084.71205941965 -0.000000392528 -1084.71205954624 -0.000000126589 -1084.71205961812 -0.000000071879 -1084.71205963852 -0.000000020405 -1084.71205964650 -0.000000007981 -1084.71205964940 -0.000000002897 -1084.71205964986 -0.000000000458 -1084.71205964994 -0.000000000083 -1084.71205964995 -0.000000000003 -1084.71205965 14 1.008633258012e+03 -6.370145177983e+03 2.334945389264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71229501231 -1084.71236461335 -0.000069601040 -1084.71236621950 -0.000001606144 -1084.71237094131 -0.000004721810 -1084.71237233750 -0.000001396189 -1084.71237245972 -0.000000122229 -1084.71237247380 -0.000000014074 -1084.71237247882 -0.000000005018 -1084.71237248023 -0.000000001409 -1084.71237248061 -0.000000000385 -1084.71237248072 -0.000000000111 -1084.71237248074 -0.000000000021 -1084.71237248076 -0.000000000020 -1084.71237248 13 1.008613611368e+03 -6.369116813864e+03 2.334446971070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71246817469 -1084.71265736733 -0.000189192633 -1084.71267034987 -0.000012982545 -1084.71268169660 -0.000011346731 -1084.71268304663 -0.000001350032 -1084.71268403943 -0.000000992792 -1084.71268426164 -0.000000222212 -1084.71268436956 -0.000000107925 -1084.71268439801 -0.000000028446 -1084.71268441043 -0.000000012424 -1084.71268441473 -0.000000004299 -1084.71268441562 -0.000000000886 -1084.71268441571 -0.000000000095 -1084.71268441575 -0.000000000034 -1084.71268442 14 1.008624638508e+03 -6.368231156472e+03 2.333989351331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71291703953 -1084.71298719884 -0.000070159308 -1084.71298916780 -0.000001968960 -1084.71299445700 -0.000005289200 -1084.71299538127 -0.000000924274 -1084.71299551247 -0.000000131194 -1084.71299552958 -0.000000017109 -1084.71299553572 -0.000000006144 -1084.71299553723 -0.000000001515 -1084.71299553766 -0.000000000422 -1084.71299553773 -0.000000000074 -1084.71299553779 -0.000000000058 -1084.71299553779 -0.000000000004 -1084.71299554 13 1.008604857437e+03 -6.367189668946e+03 2.333485230547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71317533794 -1084.71327748486 -0.000102146918 -1084.71328432317 -0.000006838310 -1084.71328822112 -0.000003897951 -1084.71328878592 -0.000000564800 -1084.71328913161 -0.000000345693 -1084.71328922120 -0.000000089587 -1084.71328926535 -0.000000044151 -1084.71328927742 -0.000000012072 -1084.71328928218 -0.000000004754 -1084.71328928413 -0.000000001957 -1084.71328928448 -0.000000000350 -1084.71328928453 -0.000000000049 -1084.71328928454 -0.000000000005 -1084.71328928 14 1.008606951634e+03 -6.366199101315e+03 2.332984259966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71350079283 -1084.71355363384 -0.000052841007 -1084.71355614369 -0.000002509854 -1084.71355724950 -0.000001105808 -1084.71355759620 -0.000000346697 -1084.71355768615 -0.000000089950 -1084.71355770506 -0.000000018912 -1084.71355771438 -0.000000009316 -1084.71355771722 -0.000000002842 -1084.71355771798 -0.000000000760 -1084.71355771831 -0.000000000329 -1084.71355771834 -0.000000000030 -1084.71355771835 -0.000000000010 -1084.71355772 13 1.008597656695e+03 -6.365205245769e+03 2.332492943318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71373917438 -1084.71380515059 -0.000065976208 -1084.71380979447 -0.000004643882 -1084.71381062324 -0.000000828766 -1084.71381094834 -0.000000325098 -1084.71381103422 -0.000000085879 -1084.71381107072 -0.000000036504 -1084.71381108591 -0.000000015185 -1084.71381109084 -0.000000004934 -1084.71381109257 -0.000000001732 -1084.71381109331 -0.000000000742 -1084.71381109344 -0.000000000122 -1084.71381109348 -0.000000000041 -1084.71381109 13 1.008594346976e+03 -6.364239601800e+03 2.332009906959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71399305647 -1084.71404749814 -0.000054441664 -1084.71405078381 -0.000003285670 -1084.71405132151 -0.000000537698 -1084.71405173901 -0.000000417508 -1084.71405180129 -0.000000062279 -1084.71405182524 -0.000000023945 -1084.71405183287 -0.000000007629 -1084.71405183537 -0.000000002497 -1084.71405183631 -0.000000000944 -1084.71405183666 -0.000000000349 -1084.71405183670 -0.000000000044 -1084.71405183671 -0.000000000004 -1084.71405184 13 1.008587010134e+03 -6.363285423267e+03 2.331536555434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71421740917 -1084.71427557570 -0.000058166531 -1084.71427962709 -0.000004051393 -1084.71428001573 -0.000000388631 -1084.71428037526 -0.000000359531 -1084.71428046160 -0.000000086341 -1084.71428048981 -0.000000028217 -1084.71428049812 -0.000000008308 -1084.71428050118 -0.000000003057 -1084.71428050228 -0.000000001105 -1084.71428050276 -0.000000000477 -1084.71428050282 -0.000000000054 -1084.71428050285 -0.000000000039 -1084.71428050 13 1.008582513214e+03 -6.362378821618e+03 2.331084325580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71444049490 -1084.71449371820 -0.000053223300 -1084.71449710833 -0.000003390125 -1084.71449746158 -0.000000353251 -1084.71449789504 -0.000000433464 -1084.71449794121 -0.000000046168 -1084.71449796131 -0.000000020103 -1084.71449796687 -0.000000005556 -1084.71449796870 -0.000000001831 -1084.71449796943 -0.000000000731 -1084.71449796966 -0.000000000227 -1084.71449796971 -0.000000000051 -1084.71449796973 -0.000000000020 -1084.71449797 13 1.008575882829e+03 -6.361506631022e+03 2.330651304215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71464522210 -1084.71470017347 -0.000054951369 -1084.71470396501 -0.000003791540 -1084.71470422230 -0.000000257292 -1084.71470463487 -0.000000412565 -1084.71470469570 -0.000000060830 -1084.71470471772 -0.000000022029 -1084.71470472322 -0.000000005496 -1084.71470472527 -0.000000002053 -1084.71470472605 -0.000000000781 -1084.71470472636 -0.000000000307 -1084.71470472641 -0.000000000045 -1084.71470472642 -0.000000000012 -1084.71470473 13 1.008571298512e+03 -6.360693159883e+03 2.330245720099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71484524666 -1084.71489747988 -0.000052233219 -1084.71490090548 -0.000003425605 -1084.71490116634 -0.000000260862 -1084.71490161264 -0.000000446300 -1084.71490164856 -0.000000035916 -1084.71490166529 -0.000000016732 -1084.71490166952 -0.000000004228 -1084.71490167088 -0.000000001359 -1084.71490167142 -0.000000000545 -1084.71490167165 -0.000000000223 -1084.71490167167 -0.000000000028 -1084.71490167168 -0.000000000008 -1084.71490167 13 1.008565408413e+03 -6.359928402364e+03 2.329865666419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71503158199 -1084.71508510155 -0.000053519562 -1084.71508879852 -0.000003696962 -1084.71508903842 -0.000000239899 -1084.71508945358 -0.000000415161 -1084.71508950745 -0.000000053878 -1084.71508952654 -0.000000019087 -1084.71508953105 -0.000000004506 -1084.71508953267 -0.000000001620 -1084.71508953328 -0.000000000617 -1084.71508953353 -0.000000000244 -1084.71508953358 -0.000000000048 -1084.71508953359 -0.000000000018 -1084.71508953 13 1.008561321643e+03 -6.359225851972e+03 2.329515007457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 11934 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002788. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.11D-01 9.67D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.87D-02 2.76D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 7.05D-04 3.09D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 9.60D-06 2.82D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 8.58D-08 2.27D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 5.85D-10 1.62D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 108 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 3.36D-12 1.24D-07. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 1.75D-14 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 823 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.71521317161 -1084.71526498092 -0.000051809313 -1084.71526846212 -0.000003481197 -1084.71526869944 -0.000000237323 -1084.71526913845 -0.000000439010 -1084.71526917493 -0.000000036478 -1084.71526919093 -0.000000016007 -1084.71526919471 -0.000000003775 -1084.71526919596 -0.000000001256 -1084.71526919649 -0.000000000526 -1084.71526919668 -0.000000000190 -1084.71526919670 -0.000000000015 -1084.71526919673 -0.000000000033 -1084.71526920 13 1.008556855838e+03 -6.358580474223e+03 2.329193355751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71538540337 -1084.71543709229 -0.000051688927 -1084.71544063099 -0.000003538698 -1084.71544083686 -0.000000205864 -1084.71544125754 -0.000000420682 -1084.71544129754 -0.000000040001 -1084.71544131359 -0.000000016048 -1084.71544131719 -0.000000003607 -1084.71544131847 -0.000000001274 -1084.71544131896 -0.000000000497 -1084.71544131913 -0.000000000169 -1084.71544131918 -0.000000000048 -1084.71544131918 -0.000000000002 -1084.71544132 13 1.008552649269e+03 -6.357987441150e+03 2.328897417935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71555117075 -1084.71560245114 -0.000051280392 -1084.71560597045 -0.000003519314 -1084.71560617430 -0.000000203847 -1084.71560657645 -0.000000402150 -1084.71560661750 -0.000000041051 -1084.71560663319 -0.000000015688 -1084.71560663675 -0.000000003564 -1084.71560663799 -0.000000001238 -1084.71560663850 -0.000000000512 -1084.71560663866 -0.000000000156 -1084.71560663871 -0.000000000050 -1084.71560663872 -0.000000000007 -1084.71560664 13 1.008548989051e+03 -6.357451094960e+03 2.328629304106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71571070195 -1084.71576156114 -0.000050859190 -1084.71576506029 -0.000003499152 -1084.71576525470 -0.000000194409 -1084.71576563954 -0.000000384835 -1084.71576568072 -0.000000041187 -1084.71576569600 -0.000000015276 -1084.71576569953 -0.000000003527 -1084.71576570080 -0.000000001272 -1084.71576570123 -0.000000000436 -1084.71576570140 -0.000000000171 -1084.71576570144 -0.000000000039 -1084.71576570144 0.000000000000 -1084.71576570 13 1.008545628753e+03 -6.356966700919e+03 2.328386839316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71586437995 -1084.71591481985 -0.000050439895 -1084.71591829738 -0.000003477528 -1084.71591847988 -0.000000182505 -1084.71591884752 -0.000000367636 -1084.71591888832 -0.000000040804 -1084.71591890325 -0.000000014928 -1084.71591890677 -0.000000003519 -1084.71591890806 -0.000000001288 -1084.71591890851 -0.000000000456 -1084.71591890867 -0.000000000154 -1084.71591890869 -0.000000000025 -1084.71591890868 0.000000000017 -1084.71591891 13 1.008542505202e+03 -6.356532609123e+03 2.328169262232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71601248680 -1084.71606253719 -0.000050050389 -1084.71606599381 -0.000003456619 -1084.71606616405 -0.000000170246 -1084.71606651492 -0.000000350872 -1084.71606655506 -0.000000040131 -1084.71606656968 -0.000000014624 -1084.71606657324 -0.000000003557 -1084.71606657457 -0.000000001336 -1084.71606657505 -0.000000000480 -1084.71606657517 -0.000000000121 -1084.71606657521 -0.000000000039 -1084.71606657522 -0.000000000010 -1084.71606658 13 1.008539563329e+03 -6.356147374758e+03 2.327975901245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71615527897 -1084.71620501630 -0.000049737330 -1084.71620845699 -0.000003440693 -1084.71620861646 -0.000000159472 -1084.71620895109 -0.000000334632 -1084.71620899054 -0.000000039444 -1084.71620900491 -0.000000014376 -1084.71620900856 -0.000000003650 -1084.71620900997 -0.000000001406 -1084.71620901044 -0.000000000474 -1084.71620901058 -0.000000000138 -1084.71620901062 -0.000000000037 -1084.71620901064 -0.000000000022 -1084.71620901 13 1.008536769199e+03 -6.355810224783e+03 2.327806393796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71629302312 -1084.71634258719 -0.000049564065 -1084.71634602163 -0.000003434439 -1084.71634617256 -0.000000150935 -1084.71634649125 -0.000000318682 -1084.71634653016 -0.000000038914 -1084.71634654433 -0.000000014166 -1084.71634654815 -0.000000003822 -1084.71634654965 -0.000000001497 -1084.71634655018 -0.000000000531 -1084.71634655033 -0.000000000152 -1084.71634655037 -0.000000000040 -1084.71634655036 0.000000000005 -1084.71634655 13 1.008534111807e+03 -6.355521741074e+03 2.327661030713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71642606345 -1084.71647557140 -0.000049507943 -1084.71647900749 -0.000003436095 -1084.71647915471 -0.000000147222 -1084.71647945786 -0.000000303144 -1084.71647949672 -0.000000038865 -1084.71647951080 -0.000000014074 -1084.71647951489 -0.000000004094 -1084.71647951648 -0.000000001590 -1084.71647951705 -0.000000000573 -1084.71647951722 -0.000000000163 -1084.71647951726 -0.000000000047 -1084.71647951727 -0.000000000006 -1084.71647952 13 1.008531602756e+03 -6.355283251218e+03 2.327540459987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71655474299 -1084.71660432599 -0.000049583006 -1084.71660777413 -0.000003448140 -1084.71660792211 -0.000000147978 -1084.71660821135 -0.000000289236 -1084.71660825067 -0.000000039322 -1084.71660826480 -0.000000014132 -1084.71660826920 -0.000000004398 -1084.71660827094 -0.000000001741 -1084.71660827151 -0.000000000574 -1084.71660827171 -0.000000000202 -1084.71660827175 -0.000000000034 -1084.71660827173 0.000000000014 -1084.71660827 13 1.008529263739e+03 -6.355095592482e+03 2.327445071054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71667943781 -1084.71672923386 -0.000049796048 -1084.71673270481 -0.000003470954 -1084.71673285699 -0.000000152177 -1084.71673313411 -0.000000277117 -1084.71673317433 -0.000000040217 -1084.71673318867 -0.000000014342 -1084.71673319342 -0.000000004751 -1084.71673319526 -0.000000001843 -1084.71673319587 -0.000000000611 -1084.71673319608 -0.000000000211 -1084.71673319609 -0.000000000002 -1084.71673319610 -0.000000000010 -1084.71673320 13 1.008527123108e+03 -6.354958973704e+03 2.327374934352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71680056998 -1084.71685070684 -0.000050136864 -1084.71685420972 -0.000003502875 -1084.71685436828 -0.000000158561 -1084.71685463470 -0.000000266421 -1084.71685467610 -0.000000041403 -1084.71685469066 -0.000000014556 -1084.71685469577 -0.000000005111 -1084.71685469773 -0.000000001962 -1084.71685469837 -0.000000000638 -1084.71685469856 -0.000000000193 -1084.71685469859 -0.000000000031 -1084.71685469859 0.000000000003 -1084.71685470 13 1.008525196834e+03 -6.354872964905e+03 2.327329817576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71691854323 -1084.71696916458 -0.000050621353 -1084.71697270975 -0.000003545168 -1084.71697287602 -0.000000166264 -1084.71697313378 -0.000000257763 -1084.71697317651 -0.000000042733 -1084.71697319134 -0.000000014830 -1084.71697319677 -0.000000005430 -1084.71697319886 -0.000000002085 -1084.71697319953 -0.000000000674 -1084.71697319972 -0.000000000193 -1084.71697319975 -0.000000000022 -1084.71697319975 -0.000000000004 -1084.71697320 13 1.008523503195e+03 -6.354835635398e+03 2.327308738585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71703375069 -1084.71708499297 -0.000051242280 -1084.71708858992 -0.000003596952 -1084.71708876399 -0.000000174068 -1084.71708901523 -0.000000251237 -1084.71708905924 -0.000000044014 -1084.71708907436 -0.000000015113 -1084.71708908010 -0.000000005749 -1084.71708908225 -0.000000002144 -1084.71708908296 -0.000000000707 -1084.71708908313 -0.000000000178 -1084.71708908317 -0.000000000037 -1084.71708908320 -0.000000000029 -1084.71708908 13 1.008522039278e+03 -6.354844325545e+03 2.327310370139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71714653262 -1084.71719849945 -0.000051966833 -1084.71720215559 -0.000003656140 -1084.71720233705 -0.000000181459 -1084.71720258349 -0.000000246445 -1084.71720262873 -0.000000045231 -1084.71720264405 -0.000000015326 -1084.71720265005 -0.000000005997 -1084.71720265227 -0.000000002226 -1084.71720265298 -0.000000000707 -1084.71720265320 -0.000000000222 -1084.71720265322 -0.000000000022 -1084.71720265324 -0.000000000012 -1084.71720265 13 1.008520796343e+03 -6.354896524186e+03 2.327333470914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71725714101 -1084.71730992367 -0.000052782658 -1084.71731364465 -0.000003720981 -1084.71731383219 -0.000000187538 -1084.71731407543 -0.000000243244 -1084.71731412164 -0.000000046209 -1084.71731413717 -0.000000015531 -1084.71731414335 -0.000000006173 -1084.71731414564 -0.000000002290 -1084.71731414637 -0.000000000736 -1084.71731414657 -0.000000000200 -1084.71731414661 -0.000000000038 -1084.71731414662 -0.000000000010 -1084.71731415 13 1.008519763308e+03 -6.354990037797e+03 2.327376964842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71736568975 -1084.71741946178 -0.000053772022 -1084.71742326043 -0.000003798655 -1084.71742345264 -0.000000192213 -1084.71742369502 -0.000000242375 -1084.71742374192 -0.000000046901 -1084.71742375759 -0.000000015666 -1084.71742376393 -0.000000006343 -1084.71742376628 -0.000000002347 -1084.71742376702 -0.000000000742 -1084.71742376723 -0.000000000216 -1084.71742376725 -0.000000000015 -1084.71742376725 0.000000000000 -1084.71742377 13 1.008518915653e+03 -6.355121477452e+03 2.327439184644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71747229526 -1084.71752730320 -0.000055007942 -1084.71753119797 -0.000003894773 -1084.71753139291 -0.000000194935 -1084.71753163694 -0.000000244029 -1084.71753168416 -0.000000047228 -1084.71753170000 -0.000000015838 -1084.71753170647 -0.000000006469 -1084.71753170883 -0.000000002361 -1084.71753170953 -0.000000000702 -1084.71753170978 -0.000000000249 -1084.71753170980 -0.000000000023 -1084.71753170981 -0.000000000003 -1084.71753171 13 1.008518224203e+03 -6.355287054639e+03 2.327518271571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71757707286 -1084.71763365312 -0.000056580261 -1084.71763766854 -0.000004015417 -1084.71763786377 -0.000000195226 -1084.71763811298 -0.000000249215 -1084.71763816001 -0.000000047027 -1084.71763817604 -0.000000016033 -1084.71763818258 -0.000000006541 -1084.71763818494 -0.000000002359 -1084.71763818569 -0.000000000745 -1084.71763818591 -0.000000000226 -1084.71763818594 -0.000000000027 -1084.71763818596 -0.000000000016 -1084.71763819 13 1.008517653514e+03 -6.355482311807e+03 2.327612039547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71768018350 -1084.71773872494 -0.000058541446 -1084.71774289053 -0.000004165584 -1084.71774308345 -0.000000192917 -1084.71774334159 -0.000000258141 -1084.71774338802 -0.000000046434 -1084.71774340429 -0.000000016265 -1084.71774341087 -0.000000006580 -1084.71774341321 -0.000000002347 -1084.71774341397 -0.000000000760 -1084.71774341417 -0.000000000194 -1084.71774341418 -0.000000000015 -1084.71774341421 -0.000000000028 -1084.71774341 13 1.008517175186e+03 -6.355701933936e+03 2.327717867791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 11934 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002788. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.13D-01 9.59D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.84D-02 2.74D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 6.96D-04 2.66D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 9.81D-06 2.74D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 8.86D-08 2.26D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 6.09D-10 1.53D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 107 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 3.55D-12 1.21D-07. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 1.85D-14 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 822 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.71778036772 -1084.71784270300 -0.000062335285 -1084.71784712902 -0.000004426018 -1084.71784731855 -0.000000189536 -1084.71784759494 -0.000000276381 -1084.71784764078 -0.000000045842 -1084.71784765733 -0.000000016548 -1084.71784766391 -0.000000006582 -1084.71784766625 -0.000000002339 -1084.71784766698 -0.000000000734 -1084.71784766719 -0.000000000212 -1084.71784766722 -0.000000000025 -1084.71784766725 -0.000000000034 -1084.71784767 13 1.008517222375e+03 -6.355942853009e+03 2.327833963302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71788118031 -1084.71794589900 -0.000064718689 -1084.71795051244 -0.000004613438 -1084.71795069373 -0.000000181295 -1084.71795097359 -0.000000279854 -1084.71795101761 -0.000000044021 -1084.71795103430 -0.000000016691 -1084.71795104075 -0.000000006448 -1084.71795104306 -0.000000002311 -1084.71795104380 -0.000000000736 -1084.71795104399 -0.000000000196 -1084.71795104401 -0.000000000020 -1084.71795104402 -0.000000000009 -1084.71795104 13 1.008516571339e+03 -6.356186743656e+03 2.327951997780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71798067080 -1084.71804825776 -0.000067586960 -1084.71805308761 -0.000004829849 -1084.71805325889 -0.000000171282 -1084.71805356014 -0.000000301249 -1084.71805360282 -0.000000042680 -1084.71805362015 -0.000000017332 -1084.71805362653 -0.000000006382 -1084.71805362886 -0.000000002328 -1084.71805362957 -0.000000000709 -1084.71805362977 -0.000000000203 -1084.71805362980 -0.000000000029 -1084.71805362980 -0.000000000001 -1084.71805363 13 1.008516214961e+03 -6.356435758042e+03 2.328072403415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71807965790 -1084.71814967119 -0.000070013295 -1084.71815469095 -0.000005019759 -1084.71815485365 -0.000000162704 -1084.71815516880 -0.000000315145 -1084.71815521028 -0.000000041482 -1084.71815522807 -0.000000017785 -1084.71815523445 -0.000000006381 -1084.71815523681 -0.000000002359 -1084.71815523751 -0.000000000701 -1084.71815523768 -0.000000000171 -1084.71815523773 -0.000000000053 -1084.71815523775 -0.000000000021 -1084.71815524 13 1.008515857824e+03 -6.356682957531e+03 2.328191928043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71817809902 -1084.71824974801 -0.000071648987 -1084.71825490993 -0.000005161921 -1084.71825506579 -0.000000155865 -1084.71825539121 -0.000000325417 -1084.71825543167 -0.000000040461 -1084.71825544999 -0.000000018323 -1084.71825545642 -0.000000006430 -1084.71825545882 -0.000000002394 -1084.71825545953 -0.000000000710 -1084.71825545972 -0.000000000192 -1084.71825545974 -0.000000000018 -1084.71825545975 -0.000000000013 -1084.71825546 13 1.008515495259e+03 -6.356925796722e+03 2.328309314172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71827495527 -1084.71834789844 -0.000072943170 -1084.71835317982 -0.000005281377 -1084.71835333178 -0.000000151964 -1084.71835366274 -0.000000330963 -1084.71835370235 -0.000000039610 -1084.71835372136 -0.000000019005 -1084.71835372786 -0.000000006505 -1084.71835373035 -0.000000002483 -1084.71835373103 -0.000000000685 -1084.71835373124 -0.000000000205 -1084.71835373125 -0.000000000015 -1084.71835373127 -0.000000000019 -1084.71835373 13 1.008515118686e+03 -6.357162777646e+03 2.328423831535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71837022820 -1084.71844345428 -0.000073226079 -1084.71844879533 -0.000005341049 -1084.71844894830 -0.000000152974 -1084.71844927926 -0.000000330960 -1084.71844931849 -0.000000039233 -1084.71844933827 -0.000000019777 -1084.71844934498 -0.000000006713 -1084.71844934758 -0.000000002595 -1084.71844934825 -0.000000000676 -1084.71844934846 -0.000000000202 -1084.71844934848 -0.000000000020 -1084.71844934849 -0.000000000012 -1084.71844935 13 1.008514750097e+03 -6.357394630882e+03 2.328535839618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71846297256 -1084.71853577855 -0.000072805990 -1084.71854113351 -0.000005354957 -1084.71854129262 -0.000000159112 -1084.71854161811 -0.000000325493 -1084.71854165726 -0.000000039144 -1084.71854167795 -0.000000020690 -1084.71854168493 -0.000000006982 -1084.71854168767 -0.000000002741 -1084.71854168837 -0.000000000696 -1084.71854168854 -0.000000000170 -1084.71854168859 -0.000000000055 -1084.71854168860 -0.000000000007 -1084.71854169 13 1.008514371403e+03 -6.357622144694e+03 2.328645748140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71855224103 -1084.71862437481 -0.000072133781 -1084.71862972412 -0.000005349306 -1084.71862989311 -0.000000168990 -1084.71863020925 -0.000000316136 -1084.71863024855 -0.000000039308 -1084.71863027017 -0.000000021619 -1084.71863027752 -0.000000007350 -1084.71863028044 -0.000000002918 -1084.71863028114 -0.000000000695 -1084.71863028133 -0.000000000192 -1084.71863028137 -0.000000000039 -1084.71863028136 0.000000000010 -1084.71863028 13 1.008513980775e+03 -6.357847228611e+03 2.328754517682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71863800368 -1084.71870891706 -0.000070913374 -1084.71871422762 -0.000005310566 -1084.71871440918 -0.000000181553 -1084.71871471390 -0.000000304726 -1084.71871475363 -0.000000039724 -1084.71871477624 -0.000000022610 -1084.71871478401 -0.000000007777 -1084.71871478712 -0.000000003108 -1084.71871478783 -0.000000000712 -1084.71871478804 -0.000000000203 -1084.71871478808 -0.000000000042 -1084.71871478805 0.000000000028 -1084.71871479 13 1.008513626929e+03 -6.358073208981e+03 2.328863778193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71871931726 -1084.71878920878 -0.000069891515 -1084.71879448448 -0.000005275703 -1084.71879467808 -0.000000193595 -1084.71879497202 -0.000000293942 -1084.71879501204 -0.000000040020 -1084.71879503568 -0.000000023640 -1084.71879504388 -0.000000008205 -1084.71879504720 -0.000000003318 -1084.71879504796 -0.000000000755 -1084.71879504814 -0.000000000183 -1084.71879504818 -0.000000000037 -1084.71879504819 -0.000000000014 -1084.71879505 13 1.008513266153e+03 -6.358302859203e+03 2.328974947031e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71879651505 -1084.71886538616 -0.000068871110 -1084.71887062396 -0.000005237801 -1084.71887082748 -0.000000203521 -1084.71887111163 -0.000000284146 -1084.71887115196 -0.000000040337 -1084.71887117648 -0.000000024516 -1084.71887118509 -0.000000008607 -1084.71887118859 -0.000000003501 -1084.71887118936 -0.000000000768 -1084.71887118956 -0.000000000203 -1084.71887118961 -0.000000000049 -1084.71887118961 -0.000000000001 -1084.71887119 13 1.008512961907e+03 -6.358538426395e+03 2.329089100127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71886856584 -1084.71893770818 -0.000069142337 -1084.71894297457 -0.000005266389 -1084.71894318347 -0.000000208907 -1084.71894346319 -0.000000279720 -1084.71894350347 -0.000000040280 -1084.71894352861 -0.000000025139 -1084.71894353757 -0.000000008959 -1084.71894354121 -0.000000003640 -1084.71894354201 -0.000000000802 -1084.71894354221 -0.000000000193 -1084.71894354224 -0.000000000038 -1084.71894354225 -0.000000000005 -1084.71894354 13 1.008512603595e+03 -6.358779828778e+03 2.329206267328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71893835223 -1084.71900676356 -0.000068411324 -1084.71901200810 -0.000005244545 -1084.71901222255 -0.000000214450 -1084.71901249302 -0.000000270463 -1084.71901253346 -0.000000040444 -1084.71901255870 -0.000000025242 -1084.71901256784 -0.000000009142 -1084.71901257158 -0.000000003733 -1084.71901257242 -0.000000000847 -1084.71901257262 -0.000000000199 -1084.71901257266 -0.000000000039 -1084.71901257266 -0.000000000001 -1084.71901257 13 1.008512493968e+03 -6.359029051322e+03 2.329327239562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71899999206 -1084.71907267390 -0.000072681833 -1084.71907815129 -0.000005477393 -1084.71907836660 -0.000000215310 -1084.71907864820 -0.000000281598 -1084.71907868994 -0.000000041745 -1084.71907871458 -0.000000024638 -1084.71907872458 -0.000000009996 -1084.71907872831 -0.000000003728 -1084.71907872920 -0.000000000897 -1084.71907872939 -0.000000000183 -1084.71907872944 -0.000000000055 -1084.71907872944 0.000000000004 -1084.71907873 13 1.008511861420e+03 -6.359282395097e+03 2.329450668860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71906930010 -1084.71913631564 -0.000067015537 -1084.71914153560 -0.000005219967 -1084.71914181445 -0.000000278844 -1084.71914202719 -0.000000212745 -1084.71914208161 -0.000000054422 -1084.71914210349 -0.000000021874 -1084.71914211490 -0.000000011413 -1084.71914211851 -0.000000003609 -1084.71914211967 -0.000000001165 -1084.71914211992 -0.000000000252 -1084.71914211996 -0.000000000038 -1084.71914211999 -0.000000000031 -1084.71914212 13 1.008512887194e+03 -6.359548601031e+03 2.329579511230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71907241633 -1084.71918778146 -0.000115365126 -1084.71919547217 -0.000007690704 -1084.71919625797 -0.000000785801 -1084.71919647030 -0.000000212331 -1084.71919656885 -0.000000098551 -1084.71919659127 -0.000000022418 -1084.71919660464 -0.000000013377 -1084.71919660808 -0.000000003437 -1084.71919660990 -0.000000001816 -1084.71919661021 -0.000000000310 -1084.71919661025 -0.000000000046 -1084.71919661026 -0.000000000009 -1084.71919661 13 1.008508737738e+03 -6.359810186067e+03 2.329709503565e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71916850672 -1084.71924984993 -0.000081343220 -1084.71925596866 -0.000006118723 -1084.71925711410 -0.000001145442 -1084.71925727993 -0.000000165833 -1084.71925735315 -0.000000073220 -1084.71925737470 -0.000000021550 -1084.71925738989 -0.000000015184 -1084.71925739376 -0.000000003872 -1084.71925739554 -0.000000001782 -1084.71925739596 -0.000000000422 -1084.71925739605 -0.000000000086 -1084.71925739604 0.000000000012 -1084.71925740 13 1.008514638285e+03 -6.360111018189e+03 2.329852504350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71916001154 -1084.71929872319 -0.000138711652 -1084.71930746058 -0.000008737390 -1084.71930897370 -0.000001513121 -1084.71930920302 -0.000000229321 -1084.71930931145 -0.000000108432 -1084.71930934106 -0.000000029607 -1084.71930935386 -0.000000012804 -1084.71930935830 -0.000000004440 -1084.71930936053 -0.000000002222 -1084.71930936092 -0.000000000396 -1084.71930936098 -0.000000000058 -1084.71930936098 0.000000000002 -1084.71930936 13 1.008508570414e+03 -6.360395867204e+03 2.329995675813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71929120816 -1084.71936477965 -0.000073571490 -1084.71937045967 -0.000005680013 -1084.71937133079 -0.000000871126 -1084.71937150366 -0.000000172864 -1084.71937157767 -0.000000074013 -1084.71937159901 -0.000000021341 -1084.71937161488 -0.000000015866 -1084.71937161881 -0.000000003933 -1084.71937162102 -0.000000002206 -1084.71937162139 -0.000000000370 -1084.71937162142 -0.000000000033 -1084.71937162146 -0.000000000044 -1084.71937162 13 1.008513011178e+03 -6.360686012972e+03 2.330134543431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 11920 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002774. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.14D-01 9.82D-02. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.75D-02 2.84D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 6.77D-04 2.86D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 9.86D-06 2.81D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 8.93D-08 2.66D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 6.12D-10 1.60D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 108 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 3.66D-12 1.37D-07. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 50 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 1.92D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 824 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.71934172748 -1084.71941837882 -0.000076651338 -1084.71942394983 -0.000005571008 -1084.71942427017 -0.000000320341 -1084.71942454119 -0.000000271018 -1084.71942460095 -0.000000059761 -1084.71942462379 -0.000000022847 -1084.71942463726 -0.000000013471 -1084.71942464094 -0.000000003679 -1084.71942464238 -0.000000001437 -1084.71942464264 -0.000000000265 -1084.71942464268 -0.000000000039 -1084.71942464269 -0.000000000007 -1084.71942464 13 1.008512938339e+03 -6.361080938442e+03 2.330328611557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71939236544 -1084.71946796787 -0.000075602433 -1084.71947366774 -0.000005699874 -1084.71947390324 -0.000000235501 -1084.71947412456 -0.000000221313 -1084.71947416051 -0.000000035949 -1084.71947418323 -0.000000022720 -1084.71947419217 -0.000000008940 -1084.71947419592 -0.000000003749 -1084.71947419685 -0.000000000935 -1084.71947419706 -0.000000000211 -1084.71947419712 -0.000000000057 -1084.71947419710 0.000000000015 -1084.71947420 13 1.008512829077e+03 -6.361456239290e+03 2.330512943144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71943870190 -1084.71951548152 -0.000076779615 -1084.71952124666 -0.000005765148 -1084.71952148904 -0.000000242372 -1084.71952169695 -0.000000207910 -1084.71952173275 -0.000000035802 -1084.71952175506 -0.000000022309 -1084.71952176405 -0.000000008993 -1084.71952176779 -0.000000003736 -1084.71952176875 -0.000000000964 -1084.71952176899 -0.000000000235 -1084.71952176899 -0.000000000006 -1084.71952176900 -0.000000000006 -1084.71952177 13 1.008513260977e+03 -6.361865313569e+03 2.330713802017e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71948524824 -1084.71956130718 -0.000076058932 -1084.71956705035 -0.000005743176 -1084.71956731822 -0.000000267866 -1084.71956749547 -0.000000177255 -1084.71956752874 -0.000000033266 -1084.71956755018 -0.000000021443 -1084.71956755892 -0.000000008738 -1084.71956756266 -0.000000003742 -1084.71956756360 -0.000000000942 -1084.71956756382 -0.000000000220 -1084.71956756387 -0.000000000043 -1084.71956756390 -0.000000000032 -1084.71956756 13 1.008513819145e+03 -6.362295206843e+03 2.330924972191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71952988200 -1084.71960556443 -0.000075682432 -1084.71961128844 -0.000005724009 -1084.71961157808 -0.000000289635 -1084.71961173057 -0.000000152487 -1084.71961176029 -0.000000029720 -1084.71961177943 -0.000000019145 -1084.71961178771 -0.000000008283 -1084.71961179136 -0.000000003647 -1084.71961179231 -0.000000000946 -1084.71961179254 -0.000000000231 -1084.71961179259 -0.000000000048 -1084.71961179258 0.000000000004 -1084.71961179 13 1.008514431739e+03 -6.362745701609e+03 2.331146394261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71957426635 -1084.71964852776 -0.000074261413 -1084.71965416331 -0.000005635543 -1084.71965446830 -0.000000304994 -1084.71965460328 -0.000000134978 -1084.71965463272 -0.000000029442 -1084.71965464777 -0.000000015051 -1084.71965465389 -0.000000006122 -1084.71965465736 -0.000000003471 -1084.71965465832 -0.000000000956 -1084.71965465853 -0.000000000213 -1084.71965465856 -0.000000000032 -1084.71965465859 -0.000000000026 -1084.71965466 13 1.008515146391e+03 -6.363216675648e+03 2.331377979047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71961681467 -1084.71969032814 -0.000073513472 -1084.71969589193 -0.000005563789 -1084.71969619485 -0.000000302924 -1084.71969632460 -0.000000129752 -1084.71969635351 -0.000000028903 -1084.71969636842 -0.000000014915 -1084.71969637315 -0.000000004735 -1084.71969637629 -0.000000003135 -1084.71969637723 -0.000000000939 -1084.71969637743 -0.000000000197 -1084.71969637746 -0.000000000037 -1084.71969637749 -0.000000000031 -1084.71969638 13 1.008515897478e+03 -6.363705364679e+03 2.331618393116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71965879159 -1084.71973110052 -0.000072308928 -1084.71973655888 -0.000005458362 -1084.71973685247 -0.000000293590 -1084.71973698070 -0.000000128227 -1084.71973700791 -0.000000027210 -1084.71973702289 -0.000000014981 -1084.71973702972 -0.000000006828 -1084.71973703295 -0.000000003226 -1084.71973703384 -0.000000000899 -1084.71973703405 -0.000000000202 -1084.71973703409 -0.000000000044 -1084.71973703409 0.000000000005 -1084.71973703 13 1.008516765713e+03 -6.364202001805e+03 2.331862718166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71969900068 -1084.71977081833 -0.000071817644 -1084.71977619691 -0.000005378581 -1084.71977647763 -0.000000280722 -1084.71977660720 -0.000000129572 -1084.71977663338 -0.000000026178 -1084.71977664771 -0.000000014329 -1084.71977665436 -0.000000006649 -1084.71977665736 -0.000000003001 -1084.71977665823 -0.000000000870 -1084.71977665844 -0.000000000216 -1084.71977665845 -0.000000000008 -1084.71977665847 -0.000000000018 -1084.71977666 13 1.008517656909e+03 -6.364693081079e+03 2.332104299029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71973894944 -1084.71980967096 -0.000070721519 -1084.71981493735 -0.000005266394 -1084.71981521019 -0.000000272832 -1084.71981533532 -0.000000125137 -1084.71981536026 -0.000000024933 -1084.71981537357 -0.000000013311 -1084.71981537964 -0.000000006075 -1084.71981538246 -0.000000002822 -1084.71981538326 -0.000000000798 -1084.71981538344 -0.000000000178 -1084.71981538348 -0.000000000038 -1084.71981538348 -0.000000000004 -1084.71981538 13 1.008518586910e+03 -6.365171326498e+03 2.332339515092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71977530898 -1084.71984756455 -0.000072255564 -1084.71985285635 -0.000005291808 -1084.71985311057 -0.000000254217 -1084.71985324594 -0.000000135371 -1084.71985327017 -0.000000024228 -1084.71985328211 -0.000000011936 -1084.71985328758 -0.000000005472 -1084.71985329021 -0.000000002632 -1084.71985329095 -0.000000000739 -1084.71985329111 -0.000000000160 -1084.71985329116 -0.000000000054 -1084.71985329117 -0.000000000005 -1084.71985329 13 1.008519326387e+03 -6.365626905216e+03 2.332563602627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71981659870 -1084.71988505506 -0.000068456361 -1084.71989009188 -0.000005036819 -1084.71989034622 -0.000000254338 -1084.71989046764 -0.000000121423 -1084.71989049107 -0.000000023431 -1084.71989050295 -0.000000011878 -1084.71989050793 -0.000000004981 -1084.71989051044 -0.000000002505 -1084.71989051115 -0.000000000711 -1084.71989051133 -0.000000000183 -1084.71989051137 -0.000000000037 -1084.71989051137 -0.000000000003 -1084.71989051 13 1.008520411319e+03 -6.366060442814e+03 2.332776535213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71984091731 -1084.71992020923 -0.000079291923 -1084.71992577296 -0.000005563729 -1084.71992601559 -0.000000242629 -1084.71992617493 -0.000000159342 -1084.71992620005 -0.000000025121 -1084.71992621204 -0.000000011990 -1084.71992621503 -0.000000002983 -1084.71992621687 -0.000000001845 -1084.71992621756 -0.000000000694 -1084.71992621773 -0.000000000167 -1084.71992621778 -0.000000000048 -1084.71992621778 -0.000000000003 -1084.71992622 13 1.008520381613e+03 -6.366460332705e+03 2.332973499669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71989590006 -1084.71995479090 -0.000058890840 -1084.71995924260 -0.000004451698 -1084.71995964256 -0.000000399957 -1084.71995976644 -0.000000123887 -1084.71995979137 -0.000000024921 -1084.71995980302 -0.000000011652 -1084.71995980975 -0.000000006730 -1084.71995981216 -0.000000002409 -1084.71995981282 -0.000000000663 -1084.71995981299 -0.000000000172 -1084.71995981306 -0.000000000069 -1084.71995981306 0.000000000004 -1084.71995981 13 1.008523391057e+03 -6.366851523143e+03 2.333164197480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71976688228 -1084.71995768739 -0.000190805102 -1084.71996926493 -0.000011577547 -1084.71997109756 -0.000001832628 -1084.71997129797 -0.000000200405 -1084.71997137270 -0.000000074733 -1084.71997137766 -0.000000004956 -1084.71997138105 -0.000000003398 -1084.71997138254 -0.000000001483 -1084.71997138343 -0.000000000893 -1084.71997138360 -0.000000000175 -1084.71997138361 -0.000000000003 -1084.71997138363 -0.000000000025 -1084.71997138 13 1.008516780134e+03 -6.367127256403e+03 2.333303768245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71993026951 -1084.72001269473 -0.000082425222 -1084.72001863361 -0.000005938880 -1084.72002022252 -0.000001588903 -1084.72002039443 -0.000000171911 -1084.72002048137 -0.000000086943 -1084.72002049795 -0.000000016582 -1084.72002050712 -0.000000009171 -1084.72002050970 -0.000000002581 -1084.72002051107 -0.000000001364 -1084.72002051150 -0.000000000431 -1084.72002051157 -0.000000000067 -1084.72002051161 -0.000000000042 -1084.72002051 13 1.008525068935e+03 -6.367503970228e+03 2.333483745102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.71997825252 -1084.72004603549 -0.000067782972 -1084.72005040630 -0.000004370810 -1084.72005107456 -0.000000668264 -1084.72005123182 -0.000000157261 -1084.72005128019 -0.000000048368 -1084.72005129327 -0.000000013079 -1084.72005130290 -0.000000009632 -1084.72005130544 -0.000000002533 -1084.72005130653 -0.000000001096 -1084.72005130678 -0.000000000245 -1084.72005130681 -0.000000000036 -1084.72005130682 -0.000000000009 -1084.72005131 13 1.008524656801e+03 -6.367748034588e+03 2.333604238378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72000495194 -1084.72007468618 -0.000069734240 -1084.72007971507 -0.000005028897 -1084.72008011030 -0.000000395230 -1084.72008021120 -0.000000100898 -1084.72008024386 -0.000000032657 -1084.72008025649 -0.000000012634 -1084.72008026312 -0.000000006629 -1084.72008026555 -0.000000002426 -1084.72008026644 -0.000000000897 -1084.72008026669 -0.000000000242 -1084.72008026670 -0.000000000015 -1084.72008026673 -0.000000000029 -1084.72008027 13 1.008522902831e+03 -6.368040636363e+03 2.333749091942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72005206354 -1084.72010403863 -0.000051975094 -1084.72010790854 -0.000003869907 -1084.72010826209 -0.000000353549 -1084.72010838887 -0.000000126779 -1084.72010842937 -0.000000040499 -1084.72010844058 -0.000000011212 -1084.72010844626 -0.000000005678 -1084.72010844883 -0.000000002568 -1084.72010844965 -0.000000000826 -1084.72010844986 -0.000000000207 -1084.72010844987 -0.000000000010 -1084.72010844988 -0.000000000012 -1084.72010845 13 1.008527098058e+03 -6.368290016269e+03 2.333869134586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72006570433 -1084.72013038120 -0.000064676876 -1084.72013487526 -0.000004494055 -1084.72013529373 -0.000000418473 -1084.72013543304 -0.000000139307 -1084.72013547645 -0.000000043407 -1084.72013548675 -0.000000010301 -1084.72013549576 -0.000000009018 -1084.72013549824 -0.000000002477 -1084.72013549913 -0.000000000887 -1084.72013549933 -0.000000000204 -1084.72013549936 -0.000000000025 -1084.72013549936 -0.000000000004 -1084.72013550 13 1.008523028122e+03 -6.368491158785e+03 2.333970173025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 11920 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002774. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.15D-01 1.00D-01. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.65D-02 2.84D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 6.61D-04 3.06D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 9.51D-06 2.84D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 8.50D-08 2.49D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 5.77D-10 1.83D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 107 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 3.53D-12 1.53D-07. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 51 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 1.85D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 824 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.72010641293 -1084.72015953536 -0.000053122424 -1084.72016370036 -0.000004164998 -1084.72016397013 -0.000000269774 -1084.72016410475 -0.000000134617 -1084.72016413593 -0.000000031188 -1084.72016414684 -0.000000010902 -1084.72016415396 -0.000000007123 -1084.72016415674 -0.000000002778 -1084.72016415772 -0.000000000984 -1084.72016415790 -0.000000000174 -1084.72016415794 -0.000000000043 -1084.72016415792 0.000000000023 -1084.72016416 13 1.008526012838e+03 -6.368694728257e+03 2.334068490040e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72014233124 -1084.72018626102 -0.000043929786 -1084.72018969390 -0.000003432872 -1084.72018988520 -0.000000191298 -1084.72019005637 -0.000000171171 -1084.72019007624 -0.000000019877 -1084.72019008911 -0.000000012863 -1084.72019009497 -0.000000005866 -1084.72019009754 -0.000000002568 -1084.72019009832 -0.000000000784 -1084.72019009844 -0.000000000112 -1084.72019009846 -0.000000000026 -1084.72019009848 -0.000000000020 -1084.72019010 13 1.008526116692e+03 -6.368861718556e+03 2.334150296702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72016988778 -1084.72021125031 -0.000041362531 -1084.72021449579 -0.000003245473 -1084.72021469382 -0.000000198030 -1084.72021486892 -0.000000175107 -1084.72021488938 -0.000000020456 -1084.72021490586 -0.000000016483 -1084.72021491246 -0.000000006600 -1084.72021491520 -0.000000002743 -1084.72021491598 -0.000000000780 -1084.72021491613 -0.000000000151 -1084.72021491616 -0.000000000025 -1084.72021491617 -0.000000000011 -1084.72021492 13 1.008526297237e+03 -6.369020005536e+03 2.334227768529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72019578499 -1084.72023497335 -0.000039188361 -1084.72023806310 -0.000003089749 -1084.72023826058 -0.000000197482 -1084.72023843603 -0.000000175444 -1084.72023845911 -0.000000023083 -1084.72023847756 -0.000000018453 -1084.72023848459 -0.000000007021 -1084.72023848737 -0.000000002783 -1084.72023848818 -0.000000000812 -1084.72023848834 -0.000000000158 -1084.72023848836 -0.000000000019 -1084.72023848835 0.000000000006 -1084.72023849 13 1.008526560989e+03 -6.369168077982e+03 2.334300115672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72021983604 -1084.72025734617 -0.000037510126 -1084.72026032148 -0.000002975307 -1084.72026051385 -0.000000192377 -1084.72026069043 -0.000000176580 -1084.72026071713 -0.000000026697 -1084.72026073657 -0.000000019435 -1084.72026074382 -0.000000007253 -1084.72026074665 -0.000000002836 -1084.72026074751 -0.000000000855 -1084.72026074767 -0.000000000159 -1084.72026074770 -0.000000000030 -1084.72026074768 0.000000000015 -1084.72026075 13 1.008526893084e+03 -6.369308548345e+03 2.334368606495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72024156514 -1084.72027841092 -0.000036845774 -1084.72028135198 -0.000002941066 -1084.72028153357 -0.000000181583 -1084.72028171365 -0.000000180088 -1084.72028174364 -0.000000029986 -1084.72028176310 -0.000000019457 -1084.72028177035 -0.000000007255 -1084.72028177315 -0.000000002797 -1084.72028177408 -0.000000000935 -1084.72028177424 -0.000000000158 -1084.72028177427 -0.000000000033 -1084.72028177426 0.000000000009 -1084.72028177 13 1.008527286672e+03 -6.369441348847e+03 2.334433154376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72026099814 -1084.72029850102 -0.000037502882 -1084.72030151984 -0.000003018813 -1084.72030170215 -0.000000182310 -1084.72030188698 -0.000000184832 -1084.72030191909 -0.000000032106 -1084.72030193893 -0.000000019842 -1084.72030194643 -0.000000007501 -1084.72030194934 -0.000000002910 -1084.72030195038 -0.000000001042 -1084.72030195053 -0.000000000146 -1084.72030195056 -0.000000000034 -1084.72030195056 0.000000000004 -1084.72030195 13 1.008527714177e+03 -6.369568567952e+03 2.334494804243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72027888675 -1084.72031815234 -0.000039265590 -1084.72032133453 -0.000003182197 -1084.72032152695 -0.000000192419 -1084.72032172127 -0.000000194323 -1084.72032175715 -0.000000035876 -1084.72032177790 -0.000000020750 -1084.72032178609 -0.000000008192 -1084.72032178928 -0.000000003186 -1084.72032179039 -0.000000001107 -1084.72032179057 -0.000000000181 -1084.72032179059 -0.000000000022 -1084.72032179060 -0.000000000013 -1084.72032179 13 1.008528184627e+03 -6.369700378197e+03 2.334558657813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72029657270 -1084.72033780313 -0.000041230430 -1084.72034114504 -0.000003341910 -1084.72034134550 -0.000000200459 -1084.72034154927 -0.000000203766 -1084.72034158895 -0.000000039684 -1084.72034161044 -0.000000021488 -1084.72034161924 -0.000000008800 -1084.72034162270 -0.000000003466 -1084.72034162392 -0.000000001220 -1084.72034162410 -0.000000000178 -1084.72034162416 -0.000000000053 -1084.72034162414 0.000000000013 -1084.72034162 13 1.008528706347e+03 -6.369840573257e+03 2.334626634401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72031464259 -1084.72035759254 -0.000042949953 -1084.72036104297 -0.000003450428 -1084.72036124580 -0.000000202836 -1084.72036145294 -0.000000207139 -1084.72036149424 -0.000000041295 -1084.72036151605 -0.000000021812 -1084.72036152534 -0.000000009289 -1084.72036152893 -0.000000003597 -1084.72036153019 -0.000000001251 -1084.72036153038 -0.000000000197 -1084.72036153042 -0.000000000040 -1084.72036153043 -0.000000000004 -1084.72036153 13 1.008529246686e+03 -6.369991959369e+03 2.334700166573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72033347068 -1084.72037747099 -0.000044000312 -1084.72038094901 -0.000003478027 -1084.72038114923 -0.000000200214 -1084.72038135227 -0.000000203041 -1084.72038139282 -0.000000040551 -1084.72038141474 -0.000000021922 -1084.72038142430 -0.000000009562 -1084.72038142798 -0.000000003678 -1084.72038142923 -0.000000001244 -1084.72038142942 -0.000000000190 -1084.72038142945 -0.000000000030 -1084.72038142947 -0.000000000020 -1084.72038143 13 1.008529780261e+03 -6.370150789718e+03 2.334777425028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72035184362 -1084.72039734498 -0.000045501368 -1084.72040086874 -0.000003523753 -1084.72040106590 -0.000000197168 -1084.72040126253 -0.000000196628 -1084.72040130108 -0.000000038547 -1084.72040132297 -0.000000021889 -1084.72040133268 -0.000000009716 -1084.72040133638 -0.000000003697 -1084.72040133760 -0.000000001215 -1084.72040133777 -0.000000000168 -1084.72040133779 -0.000000000024 -1084.72040133779 -0.000000000003 -1084.72040134 13 1.008530233191e+03 -6.370310884364e+03 2.334855371896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72036936959 -1084.72041728258 -0.000047912988 -1084.72042092370 -0.000003641126 -1084.72042112021 -0.000000196504 -1084.72042131239 -0.000000192185 -1084.72042134872 -0.000000036332 -1084.72042137041 -0.000000021686 -1084.72042138022 -0.000000009813 -1084.72042138394 -0.000000003718 -1084.72042138510 -0.000000001157 -1084.72042138527 -0.000000000169 -1084.72042138530 -0.000000000032 -1084.72042138532 -0.000000000021 -1084.72042139 13 1.008530571841e+03 -6.370467820245e+03 2.334931808352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72038852506 -1084.72043753377 -0.000049008714 -1084.72044124348 -0.000003709708 -1084.72044143954 -0.000000196054 -1084.72044163048 -0.000000190948 -1084.72044166519 -0.000000034701 -1084.72044168693 -0.000000021745 -1084.72044169676 -0.000000009829 -1084.72044170047 -0.000000003710 -1084.72044170159 -0.000000001118 -1084.72044170175 -0.000000000164 -1084.72044170178 -0.000000000032 -1084.72044170180 -0.000000000013 -1084.72044170 13 1.008530893125e+03 -6.370624609427e+03 2.335008162445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72041060736 -1084.72045824305 -0.000047635692 -1084.72046191085 -0.000003667801 -1084.72046211226 -0.000000201406 -1084.72046230459 -0.000000192328 -1084.72046233920 -0.000000034610 -1084.72046236145 -0.000000022247 -1084.72046237135 -0.000000009904 -1084.72046237511 -0.000000003762 -1084.72046237628 -0.000000001171 -1084.72046237645 -0.000000000169 -1084.72046237649 -0.000000000041 -1084.72046237651 -0.000000000020 -1084.72046238 13 1.008531283577e+03 -6.370788616436e+03 2.335088032258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72043320577 -1084.72047943510 -0.000046229323 -1084.72048309934 -0.000003664249 -1084.72048331715 -0.000000217806 -1084.72048351503 -0.000000197879 -1084.72048355116 -0.000000036134 -1084.72048357402 -0.000000022855 -1084.72048358427 -0.000000010253 -1084.72048358815 -0.000000003875 -1084.72048358940 -0.000000001253 -1084.72048358959 -0.000000000193 -1084.72048358962 -0.000000000027 -1084.72048358965 -0.000000000033 -1084.72048359 13 1.008531702333e+03 -6.370968460496e+03 2.335175714773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72045468106 -1084.72050142282 -0.000046741766 -1084.72050524681 -0.000003823982 -1084.72050549060 -0.000000243796 -1084.72050570023 -0.000000209633 -1084.72050573995 -0.000000039716 -1084.72050576306 -0.000000023111 -1084.72050577360 -0.000000010534 -1084.72050577754 -0.000000003948 -1084.72050577892 -0.000000001381 -1084.72050577918 -0.000000000258 -1084.72050577922 -0.000000000040 -1084.72050577922 0.000000000004 -1084.72050578 13 1.008532109435e+03 -6.371170583977e+03 2.335274402427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72047508235 -1084.72052477834 -0.000049695987 -1084.72052894891 -0.000004170566 -1084.72052922648 -0.000000277568 -1084.72052945212 -0.000000225648 -1084.72052949710 -0.000000044973 -1084.72052951978 -0.000000022681 -1084.72052953020 -0.000000010420 -1084.72052953398 -0.000000003782 -1084.72052953548 -0.000000001502 -1084.72052953580 -0.000000000322 -1084.72052953584 -0.000000000036 -1084.72052953585 -0.000000000006 -1084.72052954 13 1.008532483346e+03 -6.371396041317e+03 2.335384583790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72049706199 -1084.72055006462 -0.000053002628 -1084.72055460126 -0.000004536638 -1084.72055491010 -0.000000308839 -1084.72055514959 -0.000000239491 -1084.72055519945 -0.000000049861 -1084.72055522096 -0.000000021507 -1084.72055523063 -0.000000009672 -1084.72055523408 -0.000000003447 -1084.72055523554 -0.000000001466 -1084.72055523591 -0.000000000368 -1084.72055523596 -0.000000000050 -1084.72055523596 -0.000000000001 -1084.72055524 13 1.008532891800e+03 -6.371633484226e+03 2.335500552808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72052152180 -1084.72057721473 -0.000055692924 -1084.72058200611 -0.000004791385 -1084.72058233757 -0.000000331456 -1084.72058258456 -0.000000246992 -1084.72058263694 -0.000000052377 -1084.72058265669 -0.000000019754 -1084.72058266533 -0.000000008642 -1084.72058266822 -0.000000002887 -1084.72058266956 -0.000000001335 -1084.72058266990 -0.000000000349 -1084.72058266998 -0.000000000075 -1084.72058266996 0.000000000024 -1084.72058267 13 1.008533246284e+03 -6.371875620275e+03 2.335618763266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 11920 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6535002774. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 45. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.16D-01 1.01D-01. AX will form 111 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.58D-02 2.95D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 6.44D-04 3.48D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 9.18D-06 2.97D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 8.04D-08 3.11D-05. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 111 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 5.46D-10 2.64D-06. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 107 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 3.36D-12 1.97D-07. CoulSu: requested number of processors reduced to: 13 ShMem 1 Linda. 53 vectors produced by pass 7 Test12= 2.62D-14 1.00D-09 XBig12= 1.76D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 826 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -1084.72054422605 -1084.72060537584 -0.000061149787 -1084.72061060343 -0.000005227591 -1084.72061095604 -0.000000352611 -1084.72061124460 -0.000000288564 -1084.72061131158 -0.000000066974 -1084.72061133071 -0.000000019133 -1084.72061133897 -0.000000008261 -1084.72061134145 -0.000000002485 -1084.72061134269 -0.000000001238 -1084.72061134305 -0.000000000354 -1084.72061134313 -0.000000000081 -1084.72061134314 -0.000000000015 -1084.72061134 13 1.008535550484e+03 -6.372155459607e+03 2.335754569759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72057856339 -1084.72063492183 -0.000056358439 -1084.72063971160 -0.000004789768 -1084.72064002583 -0.000000314225 -1084.72064027915 -0.000000253326 -1084.72064033215 -0.000000053003 -1084.72064034808 -0.000000015929 -1084.72064035438 -0.000000006292 -1084.72064035618 -0.000000001804 -1084.72064035701 -0.000000000830 -1084.72064035728 -0.000000000270 -1084.72064035733 -0.000000000047 -1084.72064035734 -0.000000000010 -1084.72064036 13 1.008535837593e+03 -6.372394291415e+03 2.335871190609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72061157864 -1084.72066498081 -0.000053402166 -1084.72066946473 -0.000004483928 -1084.72066975425 -0.000000289515 -1084.72066999705 -0.000000242799 -1084.72067004678 -0.000000049729 -1084.72067006104 -0.000000014265 -1084.72067006652 -0.000000005482 -1084.72067006798 -0.000000001452 -1084.72067006863 -0.000000000655 -1084.72067006880 -0.000000000167 -1084.72067006886 -0.000000000066 -1084.72067006887 -0.000000000009 -1084.72067007 13 1.008536415235e+03 -6.372640552927e+03 2.335991355634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72064506832 -1084.72069638345 -0.000051315126 -1084.72070062854 -0.000004245094 -1084.72070089463 -0.000000266089 -1084.72070113015 -0.000000235520 -1084.72070117855 -0.000000048403 -1084.72070119168 -0.000000013127 -1084.72070119671 -0.000000005031 -1084.72070119794 -0.000000001232 -1084.72070119846 -0.000000000518 -1084.72070119865 -0.000000000186 -1084.72070119869 -0.000000000039 -1084.72070119870 -0.000000000009 -1084.72070120 13 1.008537094592e+03 -6.372899087371e+03 2.336117512156e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72068159446 -1084.72073055367 -0.000048959209 -1084.72073451579 -0.000003962118 -1084.72073475105 -0.000000235261 -1084.72073498491 -0.000000233865 -1084.72073503245 -0.000000047532 -1084.72073504555 -0.000000013104 -1084.72073505075 -0.000000005205 -1084.72073505210 -0.000000001350 -1084.72073505265 -0.000000000548 -1084.72073505278 -0.000000000123 -1084.72073505284 -0.000000000064 -1084.72073505283 0.000000000009 -1084.72073505 13 1.008538061136e+03 -6.373181675670e+03 2.336255303583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72072299024 -1084.72076984358 -0.000046853341 -1084.72077351485 -0.000003671274 -1084.72077371304 -0.000000198189 -1084.72077396701 -0.000000253968 -1084.72077401512 -0.000000048110 -1084.72077403028 -0.000000015160 -1084.72077403669 -0.000000006409 -1084.72077403863 -0.000000001947 -1084.72077403935 -0.000000000721 -1084.72077403956 -0.000000000208 -1084.72077403960 -0.000000000039 -1084.72077403962 -0.000000000019 -1084.72077404 13 1.008539584405e+03 -6.373508775168e+03 2.336414560334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72077310319 -1084.72081862468 -0.000045521490 -1084.72082201574 -0.000003391057 -1084.72082218799 -0.000000172251 -1084.72082250659 -0.000000318600 -1084.72082255608 -0.000000049495 -1084.72082257656 -0.000000020472 -1084.72082258576 -0.000000009208 -1084.72082258896 -0.000000003199 -1084.72082258994 -0.000000000982 -1084.72082259014 -0.000000000201 -1084.72082259017 -0.000000000025 -1084.72082259016 0.000000000011 -1084.72082259 13 1.008542153086e+03 -6.373910911681e+03 2.336609858030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72084121877 -1084.72088703614 -0.000045817370 -1084.72089013741 -0.000003101271 -1084.72089044644 -0.000000309026 -1084.72089084989 -0.000000403457 -1084.72089090777 -0.000000057881 -1084.72089093805 -0.000000030278 -1084.72089095239 -0.000000014335 -1084.72089095750 -0.000000005116 -1084.72089095855 -0.000000001044 -1084.72089095871 -0.000000000160 -1084.72089095874 -0.000000000029 -1084.72089095876 -0.000000000025 -1084.72089096 13 1.008546614857e+03 -6.374428446823e+03 2.336860151944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72095100699 -1084.72100123897 -0.000050231982 -1084.72100386013 -0.000002621152 -1084.72100510341 -0.000001243285 -1084.72100555783 -0.000000454420 -1084.72100564775 -0.000000089916 -1084.72100569201 -0.000000044260 -1084.72100571487 -0.000000022868 -1084.72100572214 -0.000000007268 -1084.72100572368 -0.000000001540 -1084.72100572388 -0.000000000198 -1084.72100572394 -0.000000000061 -1084.72100572394 0.000000000005 -1084.72100572 13 1.008554806636e+03 -6.375099515519e+03 2.337181610971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72120077720 -1084.72126157123 -0.000060794027 -1084.72126024815 0.000001323077 -1084.72126676980 -0.000006521646 -1084.72126788631 -0.000001116508 -1084.72126804577 -0.000000159464 -1084.72126810486 -0.000000059091 -1084.72126814421 -0.000000039347 -1084.72126815655 -0.000000012340 -1084.72126815907 -0.000000002516 -1084.72126815959 -0.000000000523 -1084.72126815967 -0.000000000081 -1084.72126815967 -0.000000000006 -1084.72126816 13 1.008571854361e+03 -6.376008512854e+03 2.337607804654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -1084.72278219589 -1084.72289228911 -0.000110093219 -1084.72286254291 0.000029746201 -1084.72293486339 -0.000072320485 -1084.72293593590 -0.000001072507 -1084.72293630144 -0.000000365542 -1084.72293646575 -0.000000164303 -1084.72293653238 -0.000000066638 -1084.72293657205 -0.000000039670 -1084.72293657855 -0.000000006501 -1084.72293658013 -0.000000001580 -1084.72293658043 -0.000000000295 -1084.72293658047 -0.000000000045 -1084.72293658050 -0.000000000028 -1084.72293658 14 1.008606274275e+03 -6.377342384588e+03 2.338176263501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710516372 LenY= 6710336155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 245.527 -3.943 228.741 6.411 3.769 197.230 PT153104.900S 2024-01-23T14:01:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C O H H O C O N C H H H C H H H H Rh C C C H C H C H H H O C O C H H H 0.599939 -0.181540 -0.094773 -0.137574 -0.393355 0.213758 0.198806 -0.527233 0.778515 -0.494803 -0.465135 -0.236011 0.163240 0.163907 0.178720 -0.238282 0.178154 0.161801 0.161738 0.391830 0.322990 -0.092368 -0.155858 -0.101533 0.228845 -0.077150 0.232895 -0.134279 0.226660 0.229205 0.228853 -0.536569 0.628780 -0.516651 -0.455098 0.180847 0.179142 0.189590 1.00000 -14.54308 -10.51358 -10.49704 -10.45096 -10.42796 -10.42342 -10.42318 -10.42223 -10.42118 -10.40360 -10.39692 -10.37002 -10.36670 -10.36348 -10.31899 -3.46574 -2.23888 -2.19747 -2.19522 -1.32916 -1.27782 -1.20374 -1.19012 -1.11364 -1.10555 -1.10492 -0.99221 -0.93369 -0.92736 -0.92117 -0.86924 -0.86343 -0.86144 -0.78638 -0.78149 -0.73981 -0.73776 -0.72477 -0.72264 -0.68289 -0.68035 -0.67203 -0.65027 -0.63373 -0.63351 -0.60146 -0.59707 -0.59247 -0.58738 -0.58625 -0.58046 -0.57526 -0.57389 -0.57227 -0.56661 -0.56167 -0.55261 -0.55184 -0.54178 -0.53361 -0.52858 -0.51082 -0.50941 -0.50005 -0.49457 -0.48349 -0.47543 -0.46130 -0.45578 -0.44308 -0.43624 -0.42879 -0.40739 -0.39413 -0.38204 -0.37840 -0.37670 -0.12376 -0.07744 0.00817 0.00914 0.03276 0.03967 0.04298 0.04817 0.05088 0.05832 0.06823 0.07644 0.11088 0.11529 0.13073 0.13703 0.14914 0.15798 0.16233 0.16531 0.17180 0.18340 0.18564 0.19313 0.19462 0.20262 0.20635 0.21020 0.21398 0.21596 0.22396 0.22453 0.22825 0.23433 0.23478 0.24166 0.24921 0.25660 0.25988 0.27560 0.27900 0.28309 0.29017 0.29278 0.31001 0.32499 0.33490 0.33888 0.35252 0.35885 0.38903 0.40265 0.42413 0.42746 0.43441 0.44323 0.47135 0.47356 0.51885 0.52881 0.54180 0.54398 0.55199 0.56877 0.57762 0.58098 0.58638 0.59300 0.60386 0.60922 0.61238 0.62292 0.62671 0.63562 0.63892 0.64750 0.65655 0.66425 0.68053 0.68634 0.68999 0.70574 0.71141 0.71521 0.72185 0.73058 0.74505 0.75117 0.75758 0.76730 0.77417 0.78255 0.80163 0.80956 0.82239 0.82945 0.83206 0.84385 0.84700 0.85149 0.85599 0.86583 0.87442 0.87940 0.88319 0.89014 0.89616 0.91164 0.91482 0.92433 0.92671 0.93333 0.94837 0.95053 0.95344 0.96957 0.97514 0.98785 0.99211 1.00608 1.00612 1.01474 1.01966 1.03240 1.05202 1.06061 1.06913 1.08829 1.09964 1.11582 1.12023 1.13753 1.15681 1.16022 1.16388 1.17795 1.19293 1.20972 1.21123 1.23595 1.25825 1.26185 1.27398 1.28482 1.29225 1.30305 1.31707 1.32414 1.32728 1.35225 1.36128 1.38109 1.39524 1.40582 1.41586 1.42295 1.43662 1.44293 1.46262 1.48789 1.49015 1.51689 1.52476 1.54866 1.55721 1.57448 1.59965 1.60348 1.62520 1.63982 1.67197 1.67812 1.70245 1.72770 1.73385 1.75240 1.77305 1.78384 1.79214 1.81608 1.81903 1.82460 1.83035 1.84222 1.85241 1.85436 1.86674 1.88224 1.89448 1.90167 1.90439 1.92152 1.92406 1.93609 1.94879 1.95226 1.95827 1.96423 1.97937 1.98109 1.99328 2.00162 2.01128 2.02489 2.02912 2.04380 2.06216 2.07674 2.08141 2.08677 2.09021 2.09286 2.10002 2.10914 2.11749 2.12412 2.13092 2.13948 2.14057 2.14572 2.14662 2.15915 2.17028 2.19277 2.19415 2.22519 2.24462 2.24912 2.25838 2.28972 2.31624 2.32800 2.34442 2.35605 2.37171 2.38723 2.39073 2.40809 2.42304 2.42691 2.43307 2.44083 2.44573 2.45612 2.46411 2.46809 2.47748 2.48117 2.48594 2.50340 2.51127 2.51459 2.53357 2.54729 2.55520 2.56326 2.56624 2.60035 2.60174 2.61339 2.64406 2.66518 2.68482 2.68697 2.71123 2.71419 2.72325 2.72907 2.73682 2.74678 2.76404 2.77279 2.78741 2.78867 2.79597 2.80683 2.81931 2.84897 2.89954 2.90946 2.91634 2.92043 2.94384 2.94706 2.94963 2.95722 3.00604 3.01943 3.06103 3.07078 3.09749 3.11139 3.13039 3.16001 3.21048 3.23499 3.25737 3.27094 3.27821 3.29237 3.30231 3.31187 3.32747 3.32993 3.36875 3.45428 3.47686 3.49430 3.49496 3.52440 3.53938 3.55031 3.79970 3.82152 3.84753 37.37006 37.64843 38.05044 49.55498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C O H H O C O N C H H H C H H H H Rh C C C H C H C H H H O C O C H H H 0.584525 -0.164975 -0.139379 0.001511 -0.388161 0.234076 0.205576 -0.522810 0.775581 -0.495920 -0.461353 -0.236272 0.164835 0.166478 0.178280 -0.239227 0.179163 0.163006 0.164505 0.272338 0.335593 -0.099793 -0.130723 -0.104115 0.237081 -0.082594 0.239517 -0.128908 0.235140 0.230114 0.230578 -0.572486 0.606004 -0.491496 -0.452677 0.167897 0.165430 0.173660 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 16 21 22 23 24 26 28 32 33 34 35 C C C C O O C O N C C Rh C C C C C O C O C 0.584525 0.040601 0.094697 0.273849 -0.388161 -0.522810 0.775581 -0.495920 -0.461353 0.273322 0.267446 0.335593 0.137287 0.108793 0.131026 0.147520 0.101671 -0.572486 0.606004 -0.491496 0.054311 1.00000 -1.36427278e+00 -1.74268526e+00 1.01064955e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4676 -4.4295 2.5688 6.1841 -68.7304 -113.8296 -120.4774 -15.2579 8.9771 7.4831 32.2820 -12.8171 -19.4649 -15.2579 8.9771 7.4831 -139.4045 -48.6010 24.9994 54.5274 -2.5245 -31.2457 18.2012 -25.9282 19.6000 9.7754 -5195.1116 -1891.8495 -544.3956 -96.8088 132.1056 -131.2648 -5.8920 -75.7229 27.3442 -1358.0521 -1290.2332 -381.4410 34.4658 13.5552 -74.3017