Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C24H18CrN5O2)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 442.28519999999975 1 5 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,27,32,24,33;43,42,44,41,45,40;1/E:(14,15);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CrO1C3O1C3C3C3C3C3C3C3C3C3C3N2N2HHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418080/Gau-68078.inp" -scrdir="/localscratch/418080/" chk=Cr_3a1_21_VAC_HSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Cr_3a1_21_VAC/Cr_3a1_21_VAC.com auto ge 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 39 40 41 42 43 44 45 46 47 48 49 50 52 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 51.9405097 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 104823 LenC2= 14756 LenP2D= 46014. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 581 RedAO= T EigKep= 4.71D-05 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 (5D, 7F) 17 18 19 20 21 22 23 34 35 36 37 38 39 46 47 48 49 50 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 30 31 32 41 42 43 44 45 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 6-31+g(d) 15 16 24 33 40 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 7 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 457 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 50 50 50 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 0 0 0 0 0 0 0 0 0 0 0 442.28519999999975 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,27,32,24,33;43,42,44,41,45,40;1/E:(14,15);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CrO1C3O1C3C3C3C3C3C3C3C3C3C3N2N2HHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.287238 0.000000 3.063998 1.257858 0.000000 2.217678 2.257235 1.286853 0.000000 3.105659 2.392441 1.518814 2.386381 0.000000 4.449404 2.918045 2.582809 3.689706 1.396292 0.000000 4.991495 4.308251 3.829903 4.775658 2.393384 1.398925 0.000000 4.479549 5.061796 4.269543 4.903636 2.756617 2.425982 1.397103 0.000000 3.145446 4.717470 3.670980 3.969846 2.340982 2.770748 2.404436 1.402874 0.000000 3.134457 5.910796 4.744074 4.686459 3.640888 4.251873 3.815108 2.572647 1.487918 0.000000 4.476279 7.201206 6.076431 6.080868 4.859026 5.218338 4.456173 3.065936 2.534993 1.398273 0.000000 5.037852 8.313858 7.128379 6.933523 6.047807 6.545129 5.844783 4.458207 3.798319 2.410903 1.395114 0.000000 4.515887 8.312212 7.070240 6.627126 6.237292 6.996473 6.545536 5.227968 4.246601 2.760490 2.406444 1.394941 0.000000 3.184807 7.185400 5.928786 5.355039 5.295887 6.252256 6.064868 4.892916 3.662412 2.331287 2.738427 2.395651 1.394252 0.000000 2.250272 5.920592 4.672454 4.246559 3.956193 4.916472 4.811323 3.742003 2.415940 1.361753 2.405523 2.789040 2.405732 1.344753 0.000000 2.247313 3.538310 2.397710 2.634078 1.337639 2.383148 2.745114 2.380929 1.341200 2.373146 3.680442 4.780460 4.903003 3.970392 2.627030 0.000000 5.258207 2.673921 2.832753 4.089991 2.161221 1.083569 2.170984 3.415954 3.853990 5.333308 6.292462 7.626315 8.072782 7.293688 5.951718 3.361451 0.000000 6.076330 5.013523 4.729667 5.766543 3.383905 2.156841 1.084951 2.151173 3.391210 4.713414 5.145401 6.537941 7.375099 7.015508 5.805775 3.830058 2.506934 0.000000 5.317740 6.133305 5.352247 5.949784 3.840207 3.407609 2.155587 1.083615 2.175135 2.851828 2.816829 4.172751 5.183418 5.139651 4.178813 3.367201 4.314224 2.477551 0.000000 5.285508 7.466184 6.440512 6.643735 5.075530 5.141039 4.135754 2.766652 2.771233 2.158906 1.083354 2.155203 3.392845 3.821583 3.382653 4.078667 6.168846 4.627231 2.160978 0.000000 6.122388 9.301976 8.139643 7.996356 6.991160 7.365056 6.525833 5.129820 4.684045 3.396990 2.154010 1.084881 2.160969 3.389056 3.873904 5.764695 8.434394 7.098486 4.641638 2.485117 0.000000 5.330561 9.291647 8.040192 7.505471 7.278641 8.072817 7.627134 6.301863 5.328671 3.843634 3.401982 2.169534 1.083868 2.151427 3.373957 5.941273 9.146850 8.445276 6.210378 4.308584 2.518021 0.000000 3.172166 7.415723 6.166213 5.386186 5.785800 6.886688 6.872188 5.794078 4.480810 3.292808 3.822941 3.392275 2.165180 1.085311 2.064991 4.521084 7.881753 7.870430 6.138935 4.905767 4.307470 2.497407 0.000000 2.117997 4.902291 3.838438 3.121455 3.903750 5.098004 5.592047 5.097201 3.898859 3.818366 4.957386 5.424218 4.916129 3.760165 3.086523 3.197543 5.845415 6.614372 5.859613 5.716791 6.430525 5.640243 3.721917 0.000000 3.147800 5.243623 4.273447 3.926188 4.018087 4.938572 5.238370 4.738247 3.774874 3.782884 4.719555 5.286090 5.052070 4.170977 3.465441 3.375153 5.689739 6.159794 5.392363 5.309038 6.189998 5.822488 4.396816 1.360883 0.000000 4.426475 6.211463 5.388270 5.046054 5.235552 6.039641 6.316755 5.870174 5.042235 4.989479 5.737924 6.166833 5.915818 5.179812 4.687714 4.714747 6.693057 7.144859 6.433134 6.269911 6.960285 6.552171 5.318918 2.394522 1.379144 0.000000 4.874647 6.806829 6.031397 5.454866 6.170420 7.119155 7.541727 7.115761 6.161749 6.007096 6.808101 7.069830 6.578364 5.747699 5.438031 5.670742 7.718032 8.415189 7.727701 7.455506 7.880561 7.067874 5.623507 2.769119 2.394663 1.407621 0.000000 6.284300 7.994060 7.319791 6.773507 7.492968 8.365543 8.767077 8.370516 7.493196 7.315326 8.006161 8.184865 7.697004 6.980676 6.779741 7.050346 8.903661 9.579410 8.926945 8.610471 8.907823 8.082707 6.819817 4.186614 3.730153 2.503108 1.420257 0.000000 6.948952 8.731191 8.094437 7.401000 8.451134 9.423182 9.922947 9.533662 8.564209 8.329696 9.068690 9.147721 8.499469 7.721345 7.630676 8.016992 9.931645 10.777501 10.133395 9.754085 9.887950 8.779935 7.383291 4.960847 4.809087 3.736470 2.418386 1.377705 0.000000 6.477136 8.469360 7.809172 6.938841 8.335773 9.450302 10.059455 9.662373 8.561249 8.288776 9.143432 9.179813 8.368575 7.449624 7.404995 7.881299 9.965574 10.991536 10.337866 9.933164 9.996191 8.612989 6.942540 4.722163 4.968209 4.218112 2.813548 2.438726 1.423547 0.000000 5.180146 7.409315 6.671293 5.713026 7.228831 8.424714 9.070474 8.658224 7.484624 7.220155 8.172238 8.254535 7.403629 6.362588 6.258694 6.736363 8.977432 10.051293 9.381324 9.007936 9.144040 7.714441 5.821679 3.591270 4.122677 3.726743 2.474728 2.839423 2.434682 1.375822 0.000000 4.170262 6.466800 5.641689 4.805427 6.012641 7.157940 7.724615 7.291343 6.160119 5.951988 6.910261 7.113376 6.408320 5.375452 5.115743 5.478088 7.764586 8.692567 7.998711 7.692434 8.018709 6.858677 5.026737 2.309812 2.701451 2.413814 1.434031 2.461378 2.800185 2.413649 1.421951 0.000000 2.846276 5.563897 4.614963 3.665768 4.995404 6.248129 6.852375 6.398142 5.170592 4.986505 6.082804 6.362436 5.635033 4.442875 4.051795 4.389938 6.908816 7.877903 7.165202 6.913499 7.351324 6.183225 4.091096 1.314594 2.339006 2.783491 2.446216 3.721068 4.160594 3.636500 2.382635 1.360890 0.000000 3.213915 5.021558 4.036531 3.966918 3.419513 4.156745 4.272849 3.725229 2.898744 3.080228 3.973963 4.751184 4.785392 4.038695 3.142045 2.738462 4.983091 5.163819 4.346298 4.424649 5.628688 5.676566 4.515788 2.072194 1.082366 2.164032 3.399194 4.653602 5.814998 6.043379 5.199556 3.779988 3.277377 0.000000 5.291383 6.735438 5.989921 5.835883 5.668023 6.256835 6.384523 5.964412 5.351956 5.355410 5.921724 6.391540 6.334370 5.787542 5.291435 5.212218 6.877545 7.092052 6.410829 6.298416 7.071755 6.975878 6.063197 3.373252 2.143782 1.084648 2.175538 2.782816 4.146788 4.909553 4.637196 3.417336 3.867393 2.512848 0.000000 6.966631 8.457717 7.825351 7.425663 7.862043 8.589077 8.885749 8.506545 7.770249 7.630800 8.200851 8.410903 8.070741 7.489016 7.263496 7.453017 9.106974 9.611405 8.981880 8.696992 9.050163 8.471064 7.452799 4.849543 4.117724 2.753900 2.166330 1.085204 2.151696 3.430562 3.924617 3.441899 4.604534 4.879434 2.591559 0.000000 8.031716 9.689252 9.103911 8.443998 9.458207 10.381983 10.862111 10.487327 9.563965 9.323401 10.001709 10.044990 9.415560 8.707152 8.658158 9.050180 10.860097 11.680059 11.054389 10.656598 10.732127 9.645683 8.371389 6.029087 5.796222 4.631973 3.405639 2.136675 1.085194 2.169231 3.404614 3.885150 5.245266 6.764633 4.871072 2.482379 0.000000 7.311486 9.274738 8.658080 7.729273 9.277200 10.423915 11.077740 10.689575 9.558325 9.258602 10.118526 10.094836 9.208006 8.283456 8.308707 8.839108 10.913235 12.021576 11.378433 10.939956 10.904406 9.378804 7.685328 5.684497 6.024704 5.303163 3.898318 3.408824 2.170478 1.085051 2.135659 3.402850 4.515130 7.103976 5.979621 4.312775 2.480268 0.000000 5.104473 7.448421 6.713102 5.624735 7.400069 8.678054 9.394934 8.987131 7.742150 7.455644 8.471937 8.517742 7.558827 6.431755 6.371593 6.908180 9.222026 10.414497 9.751734 9.367543 9.444694 7.830557 5.756440 3.904790 4.721214 4.578259 3.449955 3.924212 3.430768 2.155699 1.084916 2.165404 2.592347 5.759094 5.560223 5.009374 4.314574 2.490837 0.000000 2.119295 4.862983 3.816193 3.101461 3.911603 5.094414 5.609705 5.150480 3.982171 3.955512 5.144472 5.621425 5.079513 3.872535 3.181610 3.259448 5.820358 6.622540 5.919093 5.916053 6.646139 5.798801 3.780318 4.218943 5.246256 6.541490 6.941297 8.333378 8.884923 8.238242 6.879882 6.086801 4.727399 5.165414 7.385901 9.060136 9.969024 8.948256 6.549193 0.000000 3.098596 5.537889 4.532704 4.123821 4.258844 5.186860 5.438463 4.874007 3.888407 3.790505 4.755349 5.234457 4.881578 3.942071 3.320858 3.548962 5.962621 6.358483 5.482256 5.426235 6.163153 5.609907 4.078563 5.172046 6.015160 7.359318 7.917481 9.324044 9.968416 9.401423 8.062500 7.187245 5.846385 5.731543 8.100973 9.974868 11.049752 10.146001 7.783478 1.350784 0.000000 4.408450 6.390709 5.544174 5.177838 5.371150 6.168529 6.416506 5.946735 5.126792 5.049065 5.857940 6.245413 5.896043 5.092597 4.638691 4.829607 6.832825 7.236297 6.480868 6.455131 7.073508 6.503876 5.148406 6.506617 7.395647 8.734896 9.245278 10.644376 11.226887 10.575827 9.217380 8.439001 7.087670 7.116915 9.489583 11.327119 12.308411 11.257988 8.835084 2.401478 1.391400 0.000000 4.905722 6.618589 5.901385 5.383905 6.069627 6.965517 7.425832 7.091012 6.209785 6.188688 7.104414 7.444980 6.935291 6.001849 5.596727 5.679349 7.508072 8.266485 7.722320 7.758528 8.309090 7.464415 5.841299 6.988828 8.035087 9.329407 9.671232 11.040096 11.480543 10.684911 9.310170 8.706565 7.358371 7.901944 10.172893 11.811494 12.555660 11.264844 8.784968 2.789971 2.401741 1.396445 0.000000 4.321361 6.035864 5.341184 4.608034 5.813834 6.887110 7.549959 7.283814 6.263162 6.287032 7.373430 7.725610 7.074343 5.946729 5.503485 5.487600 7.384580 8.472543 8.043291 8.115053 8.680811 7.606352 5.621122 6.284096 7.451038 8.671627 8.857008 10.183978 10.516414 9.636263 8.264876 7.784860 6.466064 7.481441 9.589439 11.019560 11.579062 10.156423 7.666697 2.403896 2.745340 2.405476 1.396879 0.000000 2.976634 5.134782 4.287052 3.405097 4.784705 5.994335 6.696310 6.389692 5.254738 5.284550 6.480194 6.884568 6.214358 4.966448 4.416646 4.374569 6.564106 7.691345 7.208617 7.267261 7.903939 6.821464 4.644620 4.898711 6.080535 7.286612 7.476570 8.813610 9.189927 8.369605 6.994546 6.434828 5.103061 6.163197 8.213694 9.636588 10.260488 8.953481 6.477902 1.351950 2.324646 2.741873 2.399769 1.391053 0.000000 3.144112 5.673746 4.606444 4.375673 3.979318 4.764922 4.765140 4.021315 3.091284 2.899782 3.754346 4.322938 4.181546 3.416827 2.714606 3.095774 5.652040 5.659485 4.516792 4.371421 5.224864 5.007121 3.829458 5.040393 5.673131 7.026425 7.740106 9.145268 9.909436 9.483639 8.193702 7.185202 5.898261 5.236325 7.662221 9.701343 10.978763 10.301668 8.048489 2.074447 1.083816 2.162667 3.396173 3.828450 3.288010 0.000000 5.242548 7.101596 6.283137 6.060601 5.913757 6.526373 6.584158 6.068206 5.426344 5.311976 5.907048 6.269440 6.077512 5.495724 5.106304 5.360873 7.198954 7.297807 6.451731 6.388694 6.977072 6.658185 5.682026 7.301398 8.080984 9.433302 10.036311 11.439808 12.083925 11.490876 10.146492 9.310930 7.973079 7.696146 10.119232 12.070536 13.162372 12.200950 9.806798 3.370175 2.145076 1.084109 2.168921 3.400916 3.825263 2.489824 0.000000 5.990362 7.473538 6.849398 6.381753 7.030087 7.842060 8.279564 7.982531 7.182773 7.163112 8.000431 8.300069 7.808205 6.957015 6.615899 6.698582 8.326110 9.058373 8.567305 8.613347 9.105381 8.276885 6.784904 8.069916 9.119920 10.414024 10.741425 12.103160 12.512866 11.678405 10.304973 9.751182 8.409526 8.975060 11.257207 12.886147 13.583638 12.219692 9.732454 3.875073 3.391901 2.160607 1.085103 2.160936 3.390389 4.306668 2.513437 0.000000 5.109951 6.520797 5.959249 5.168793 6.623214 7.710218 8.472608 8.282070 7.258528 7.308314 8.419831 8.742367 8.022757 6.864459 6.466437 6.397532 8.119246 9.388354 9.076205 9.178277 9.702452 8.499811 6.435116 6.941660 8.171060 9.327000 9.385392 10.659488 10.874396 9.894972 8.545470 8.222879 6.958775 8.293181 10.286077 11.546903 11.913472 10.318541 7.843931 3.372776 3.828601 3.401142 2.169881 1.083990 2.145745 4.911145 4.320076 2.514752 0.000000 2.918997 4.947920 4.161053 3.075927 4.925616 6.224419 7.060675 6.821957 5.636082 5.702344 6.969361 7.366526 6.616941 5.280746 4.735841 4.603487 6.732259 8.083646 7.706241 7.790549 8.418739 7.201102 4.839053 4.519421 5.788152 6.882077 6.906573 8.185701 8.454905 7.559587 6.195478 5.767719 4.495379 6.039982 7.865388 9.063582 9.508567 8.088174 5.613737 2.072597 3.286529 3.826400 3.397811 2.166145 1.085457 4.142446 4.909142 4.309661 2.495703 0.000000 C24H18CrN5O2(1+,5) C1 1 C1 1 C1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 442.28519999999975 AuxInfo=1/0/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,27,32,24,33;43,42,44,41,45,40;1/E:(14,15);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;/rA:50CrO1C3O1C3C3C3C3C3C3C3C3C3C3N2N2HHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1724073 0.0968565 0.0925434 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 596 596 599 599 600 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1435.82771881423 -1435.83143531342 -0.003716499185 -1435.83976001856 -0.008324705143 -1435.84205959588 -0.002299577322 -1435.84461057526 -0.002550979379 -1435.84468845566 -0.000077880393 -1435.84470053286 -0.000012077203 -1435.84470480950 -0.000004276645 -1435.84470588133 -0.000001071827 -1435.84470605699 -0.000000175657 -1435.84470613120 -0.000000074208 -1435.84470614168 -0.000000010480 -1435.84470615106 -0.000000009384 -1435.84470615177 -0.000000000708 -1435.84470615222 -0.000000000449 -1435.84470615225 -0.000000000033 -1435.84470615233 -0.000000000078 -1435.84470615229 0.000000000042 -1435.84470615 18 6.0178 1.385075646282e+03 -9.779640791854e+03 3.722411595562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1177266 IEndB= 1177266 NGot= 13421772800 MDV= 13420981065 LenX= 13420981065 LenY= 13420599759 Requested convergence on RMS density matrix=1.00D-08 within 64 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. 6.0178 alpha 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O V V V V V -0.255959 -0.250811 -0.235552 -0.234896 -0.233710 -0.194589 -0.187868 -0.162715 -0.131842 -0.114439 -0.095840 -0.087069 -0.082791 -0.071649 1.442382 2.073838 1.288871 2.279314 1.376033 4.945172 4.815995 5.006108 5.026025 1.790733 1.675834 4.789816 1.742445 1.836075 beta 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O V V V V V V V V V -0.254363 -0.249211 -0.234999 -0.233016 -0.231661 -0.118086 -0.101152 -0.086627 -0.080880 -0.074765 -0.065665 -0.063512 -0.049043 -0.038545 2.004085 2.057645 1.278328 1.322796 2.276638 1.756191 1.707249 1.790429 1.640062 1.704597 1.652962 1.668243 1.517222 4.140087 1.385075646282D+03 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 39 40 41 42 43 44 45 46 47 48 49 50 Cr O C O C C C C C C C C C C N N H H H H H H H N C C C C C C C C N H H H H H H N C C C C C H H H H H 53 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00001 0.00245 -0.00005 0.01543 0.00101 0.00012 0.00292 0.00056 -0.00026 0.00156 -0.00219 0.00278 0.00130 0.00939 -0.00735 0.06104 0.00045 -0.00031 0.00044 0.00011 -0.00028 0.00009 0.00069 -0.05757 0.00480 -0.00294 0.00403 -0.00219 0.00316 -0.00167 0.00248 -0.00146 0.02981 -0.00029 0.00008 0.00020 -0.00037 0.00011 -0.00026 -0.04916 0.00888 -0.00278 0.00479 -0.00192 0.01206 -0.00064 0.00005 -0.00055 0.00004 -0.00035 -0.00050 -0.37167 -0.01321 -2.33909 0.28266 0.03473 0.81998 0.15698 -0.07245 0.43823 -0.61514 0.78259 0.36507 2.63825 -0.59360 4.93087 0.50787 -0.34248 0.49562 0.12276 -0.31212 0.10398 0.77463 -4.65017 1.34934 -0.82630 1.13355 -0.61613 0.88899 -0.46878 0.69602 -0.41144 2.40788 -0.32768 0.08846 0.22131 -0.40974 0.12391 -0.28832 -3.97124 2.49601 -0.78194 1.34488 -0.53964 3.38842 -0.71195 0.06098 -0.61324 0.04863 -0.38875 -0.00018 -0.13262 -0.00471 -0.83465 0.10086 0.01239 0.29259 0.05601 -0.02585 0.15637 -0.21950 0.27925 0.13027 0.94139 -0.21181 1.75946 0.18122 -0.12221 0.17685 0.04380 -0.11137 0.03710 0.27641 -1.65930 0.48148 -0.29484 0.40448 -0.21985 0.31721 -0.16727 0.24836 -0.14681 0.85919 -0.11692 0.03156 0.07897 -0.14621 0.04421 -0.10288 -1.41704 0.89064 -0.27902 0.47988 -0.19256 1.20907 -0.25404 0.02176 -0.21882 0.01735 -0.13871 -0.00017 -0.12398 -0.00441 -0.78024 0.09428 0.01158 0.27352 0.05236 -0.02417 0.14618 -0.20519 0.26104 0.12178 0.88003 -0.19800 1.64476 0.16941 -0.11424 0.16532 0.04095 -0.10411 0.03469 0.25839 -1.55113 0.45009 -0.27562 0.37811 -0.20552 0.29654 -0.15637 0.23217 -0.13724 0.80318 -0.10930 0.02951 0.07382 -0.13668 0.04133 -0.09617 -1.32466 0.83258 -0.26083 0.44860 -0.18000 1.13025 -0.23748 0.02034 -0.20455 0.01622 -0.12967 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 39 40 41 42 43 44 45 46 47 48 49 50 -1.143559 0.013266 -0.015837 -0.050177 -0.005753 -0.007402 0.007299 -0.005689 -0.004332 -0.004593 -0.008345 0.007577 -0.011324 -0.006076 -0.053188 -0.043135 -0.003080 -0.001319 -0.002437 -0.003120 -0.002462 -0.004107 -0.018050 0.054807 0.005948 0.013306 -0.001072 0.009249 -0.004759 0.007715 0.000715 0.020331 0.006415 -0.001791 0.003878 0.003172 0.003515 0.002811 0.005677 0.044731 0.019876 0.013546 -0.004385 0.007167 -0.002078 0.026878 0.006801 0.004001 0.000720 -0.013090 0.461954 -0.011804 -0.016779 -0.008761 -0.013335 -0.000272 -0.002133 0.007647 0.021540 0.021443 0.010300 0.000016 0.006313 -0.000604 0.049604 0.034245 -0.002345 0.001063 0.005456 0.006476 0.003408 0.000373 -0.010554 0.001608 -0.007844 0.002014 -0.009198 0.000607 -0.007790 -0.000164 -0.007347 -0.006719 -0.041670 0.013779 -0.000453 -0.001346 -0.002200 -0.001190 -0.001567 0.002813 -0.029981 -0.000352 -0.015616 0.006792 -0.001117 -0.012590 -0.003479 -0.001823 0.003455 0.036078 0.681604 -0.001462 0.032616 0.058937 0.019088 0.007675 -0.005166 -0.001958 -0.017209 -0.016850 -0.001954 -0.007593 0.005010 0.006680 0.003584 0.008890 0.005424 0.000256 -0.003019 -0.003356 -0.000946 0.003734 0.028604 -0.056415 0.001896 -0.015321 0.010270 -0.009856 0.012549 -0.007551 0.006632 -0.013612 0.035255 -0.011988 -0.003425 -0.001826 -0.001315 -0.001621 -0.004110 -0.047544 0.010106 -0.013194 0.020001 -0.013959 0.003195 -0.014288 -0.003321 -0.002178 -0.004175 -0.022988 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 39 40 41 42 43 44 45 46 47 48 49 50 0.900547 -0.015520 -0.000277 0.002801 0.000789 0.005179 -0.002181 0.008219 0.014575 0.008321 0.005925 -0.004036 0.004472 -0.003929 0.020612 0.077597 0.001604 0.002446 0.004231 0.003226 0.001097 0.000356 -0.000111 -0.022998 -0.020903 -0.007084 -0.003611 -0.001381 -0.000282 0.000507 0.002624 -0.000603 0.003254 -0.019991 -0.004795 -0.001256 -0.000510 0.000703 0.004392 -0.019390 -0.005680 -0.003800 -0.006221 -0.009729 -0.028759 0.012343 -0.001165 -0.004806 -0.006064 -0.020429 0.602787 -0.008032 0.009504 -0.005353 0.012099 0.006677 -0.000013 0.004385 -0.000004 -0.006065 0.000216 -0.005479 0.000018 -0.005749 -0.003083 0.066861 0.003618 0.002317 0.001245 -0.000456 -0.001013 -0.000208 0.004332 -0.005784 -0.008159 -0.003013 -0.002024 -0.000059 -0.000628 0.000431 0.000489 0.001031 -0.000543 -0.007888 -0.001844 -0.000430 -0.000128 0.000327 0.001746 -0.028013 -0.005245 -0.007936 0.007472 -0.007222 0.002872 -0.013085 -0.003065 -0.001854 -0.001415 -0.002389 0.287297 -0.001231 -0.001791 -0.069368 0.015806 0.008597 0.007926 0.006882 0.009016 -0.006283 -0.004837 -0.004795 -0.010945 -0.023556 -0.055235 0.100872 0.003729 0.004214 0.002496 -0.001910 -0.004157 -0.005613 -0.015549 0.026238 -0.004855 0.008284 -0.009183 0.004849 -0.009351 0.003452 -0.006681 0.002950 -0.035320 0.012244 0.001348 0.000214 -0.000419 0.000211 0.001197 0.005347 0.002225 0.000723 0.002065 0.002758 0.009396 -0.003587 0.000340 0.001347 0.001614 0.004434 0.9108 -0.3654 -0.1919 -0.1194 -0.6784 0.7249 0.3951 0.6374 0.6616 -1.6319 0.3135 1.3184 49.314 -9.472 -39.841 17.596 -3.38 -14.216 16.449 -3.16 -13.29 1 Cr 53 0.4538 0.8558 0.2482 0.1384 -0.3429 0.9291 0.8803 -0.3873 -0.2741 -0.0204 -0.0022 0.0226 1.476 0.159 -1.635 0.526 0.057 -0.583 0.492 0.053 -0.545 2 O 17 0.9793 -0.0754 -0.1879 0.0807 0.9965 0.0206 0.1857 -0.0353 0.982 -0.0176 -0.0168 0.0345 -2.367 -2.26 4.627 -0.845 -0.806 1.651 -0.79 -0.754 1.543 3 C 13 0.2475 0.8166 0.5215 0.9681 -0.2303 -0.0988 -0.0394 -0.5293 0.8475 -0.0522 -0.0503 0.1025 3.778 3.639 -7.418 1.348 1.299 -2.647 1.26 1.214 -2.474 4 O 17 0.2953 0.8548 -0.4267 0.9023 -0.3963 -0.1695 0.314 0.335 0.8884 -0.021 -0.0084 0.0293 -2.811 -1.124 3.935 -1.003 -0.401 1.404 -0.938 -0.375 1.313 5 C 13 0.9316 -0.305 -0.1978 0.1377 0.7997 -0.5844 0.3364 0.5172 0.787 -0.0105 -0.0057 0.0162 -1.411 -0.76 2.171 -0.504 -0.271 0.775 -0.471 -0.253 0.724 6 C 13 -0.0727 -0.6413 0.7638 0.4094 0.6792 0.6092 0.9094 -0.357 -0.2132 -0.0118 0.0037 0.0082 -1.586 0.491 1.095 -0.566 0.175 0.391 -0.529 0.164 0.365 7 C 13 0.9143 -0.3502 -0.2035 0.0162 -0.4704 0.8823 0.4047 0.81 0.4244 -0.0098 -0.0055 0.0154 -1.317 -0.744 2.061 -0.47 -0.266 0.735 -0.439 -0.248 0.688 8 C 13 0.2716 -0.2935 0.9166 0.8803 -0.3093 -0.3599 0.3891 0.9045 0.1744 -0.0201 -0.0095 0.0295 -2.697 -1.268 3.965 -0.962 -0.453 1.415 -0.9 -0.423 1.323 9 C 13 0.3388 0.075 0.9379 0.8925 -0.3411 -0.2951 0.2977 0.937 -0.1825 -0.0195 -0.0058 0.0253 -2.623 -0.774 3.396 -0.936 -0.276 1.212 -0.875 -0.258 1.133 10 C 13 0.9277 -0.3131 -0.2033 0.2781 0.2163 0.9359 0.2491 0.9247 -0.2878 -0.0104 -0.003 0.0134 -1.395 -0.404 1.798 -0.498 -0.144 0.642 -0.465 -0.135 0.6 11 C 13 0.322 0.4366 0.84 0.1355 0.8569 -0.4973 0.937 -0.274 -0.2168 -0.0122 0.0022 0.01 -1.635 0.29 1.345 -0.583 0.103 0.48 -0.545 0.097 0.449 12 C 13 0.9224 -0.3293 -0.2019 0.3686 0.5943 0.7148 0.1154 0.7338 -0.6695 -0.0129 -0.0041 0.017 -1.734 -0.547 2.282 -0.619 -0.195 0.814 -0.578 -0.183 0.761 13 C 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N334 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_3a1_21_VAC/Cr_3a1_21_VAC.com auto generated 1 5 Version=ES64L-G09RevE.01 State=5-A HF=-1435.8447062 S2=6.017764 S2-1=0. 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