Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 135 C1[X(C22H16CrN4O4)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 436.2558999999998 0 5 AuxInfo=1/0/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;29,28,30,27,31,26;40,39,41,38,42,37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17-1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:47CrO1C3OC3C3C3C3C3C3C3C3C3C3C3OO1NNHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s28;s29;s26s30;s27;s28;s29;s30;s31;s1;s37;s38;s39;s40;s37s41;s38;s39;s40;s41;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/417858/Gau-17036.inp" -scrdir="/localscratch/417858/" chk=Cr_pbp_6_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_pbp_6_VAC/Cr_pbp_6_VAC.com auto gene 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 52 16 12 16 12 12 12 12 12 12 12 12 12 12 12 16 16 14 14 1 1 1 1 1 1 14 12 12 12 12 12 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 12.0000000 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 1 1 1 1 1 1 2 0 0 0 0 0 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 (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= 17205 NPrTT= 95869 LenC2= 14460 LenP2D= 45871. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 561 RedAO= T EigKep= 7.21D-05 NBF= 561 NBsUse= 561 1.00D-06 EigRej= -1.00D+00 NBFU= 561 (5D, 7F) 20 21 22 23 24 25 32 33 34 35 36 43 44 45 46 47 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 15 27 28 29 30 31 38 39 40 41 42 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 16 17 6-31+g(d) 18 19 26 37 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 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 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 1 No pseudopotential on this center. 33 1 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 7 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 437 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 47 47 47 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 0 436.2558999999998 AuxInfo=1/0/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;29,28,30,27,31,26;40,39,41,38,42,37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17-1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:47CrO1C3OC3C3C3C3C3C3C3C3C3C3C3OO1NNHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s28;s29;s26s30;s27;s28;s29;s30;s31;s1;s37;s38;s39;s40;s37s41;s38;s39;s40;s41;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089467 0.000000 2.874058 1.249708 0.000000 2.053347 2.256707 1.307762 0.000000 2.868650 2.407238 1.505629 2.370603 0.000000 4.181802 2.987769 2.582647 3.681387 1.380908 0.000000 4.708527 4.398281 3.842499 4.758085 2.401199 1.425082 0.000000 4.214097 5.125199 4.274671 4.862792 2.779816 2.446473 1.386270 0.000000 2.896209 4.784229 3.699606 3.933329 2.407035 2.820428 2.421629 1.413832 0.000000 2.896214 5.871266 4.680471 4.544886 3.628577 4.238668 3.800354 2.582289 1.433619 0.000000 4.214102 7.251385 6.078403 5.951990 4.947460 5.360048 4.627187 3.257008 2.582294 1.413832 0.000000 4.708533 8.227417 7.005198 6.654353 6.044722 6.619483 5.983747 4.627186 3.800357 2.421630 1.386270 0.000000 4.181810 8.083854 6.834429 6.229681 6.149847 6.983368 6.619484 5.360049 4.238671 2.820433 2.446476 1.425084 0.000000 2.868658 6.880807 5.634983 4.921304 5.142749 6.149846 6.044722 4.947458 3.628577 2.407039 2.779817 2.401198 1.380907 0.000000 2.874063 6.919945 5.733527 4.737755 5.634978 6.834424 7.005193 6.078396 4.680465 3.699606 4.274668 3.842496 2.582644 1.505626 0.000000 2.053359 5.857756 4.737762 3.616642 4.921307 6.229685 6.654357 5.951992 4.544887 3.933337 4.862796 4.758085 3.681386 2.370604 1.307759 0.000000 4.089477 8.079476 6.919950 5.857755 6.880807 8.083853 8.227415 7.251381 5.871263 4.784230 5.125195 4.398273 2.987760 2.407234 1.249713 2.256707 0.000000 1.963525 5.705165 4.456458 3.939866 3.821638 4.797745 4.732920 3.720042 2.343029 1.388622 2.397370 2.745030 2.381107 1.352352 2.369865 2.556910 3.532303 0.000000 1.963515 3.532304 2.369867 2.556903 1.352352 2.381109 2.745034 2.397373 1.388621 2.343031 3.720046 4.732921 4.797745 3.821637 4.456450 3.939866 5.705162 2.484285 0.000000 5.012950 2.777437 2.851493 4.116440 2.147020 1.083375 2.195941 3.432207 3.903737 5.319704 6.438243 7.702812 8.049303 7.173526 7.769341 7.063444 9.017600 5.825298 3.361932 0.000000 5.793372 5.115237 4.743744 5.755871 3.385320 2.175038 1.084879 2.140403 3.404632 4.708264 5.348763 6.732080 7.499950 7.028515 8.049910 7.733768 9.261229 5.744165 3.829898 2.527060 0.000000 5.062785 6.201697 5.358141 5.903829 3.864749 3.433164 2.151953 1.084949 2.166577 2.879191 3.057142 4.431583 5.413117 5.275886 6.564302 6.627688 7.663248 4.205315 3.384345 4.336006 2.473617 0.000000 5.062792 7.663257 6.564312 6.627689 5.275891 5.413120 4.431587 3.057146 2.879200 2.166578 1.084950 2.151953 3.433167 3.864751 5.358139 5.903835 6.201694 3.384344 4.205323 6.453662 4.962064 2.508135 0.000000 5.793377 9.261232 8.049915 7.733764 7.028516 7.499949 6.732081 5.348764 4.708268 3.404633 2.140402 1.084879 2.175039 3.385319 4.743741 5.755871 5.115228 3.829894 5.744167 8.578599 7.377308 4.962061 2.473616 0.000000 5.012965 9.017606 7.769352 7.063447 7.173531 8.049306 7.702814 6.438243 5.319708 3.903742 3.432206 2.195937 1.083375 2.147026 2.851501 4.116447 2.777437 3.361935 5.825302 9.109874 8.578599 6.453658 4.336004 2.527052 0.000000 2.106001 4.591700 3.559738 2.921322 3.580432 4.712026 5.200732 4.760901 3.628287 3.628351 4.761106 5.200808 4.711846 3.580148 3.559160 2.920766 4.590985 2.911140 2.911255 5.460847 6.208173 5.537379 5.537771 6.208330 5.460542 0.000000 2.944069 4.871364 4.048459 3.217155 4.494392 5.668711 6.347386 6.044278 4.934974 4.935374 6.045114 6.348573 5.669971 4.495452 4.049487 3.217842 4.872470 4.059671 4.059054 6.263722 7.337818 6.859714 6.860540 7.339165 6.265097 1.350850 0.000000 4.291213 5.762357 5.103691 4.436709 5.520951 6.545960 7.181136 6.922444 5.940172 5.940680 6.923560 7.182742 6.547633 5.522276 5.104948 4.437476 5.763796 5.183764 5.183025 7.061222 8.091556 7.672869 7.673995 8.093427 7.063091 2.399480 1.391011 0.000000 4.883502 6.328771 5.651476 5.222660 5.753336 6.571897 6.996524 6.689179 5.873980 5.874359 6.690093 6.997671 6.572859 5.753987 5.651842 5.222761 6.329086 5.379083 5.378680 7.117805 7.811171 7.310340 7.311429 7.812580 7.118776 2.782893 2.399383 1.396734 0.000000 4.397809 6.097854 5.287966 5.026338 5.034132 5.726863 5.927845 5.503364 4.776061 4.776127 5.503667 5.927884 5.726440 5.033617 5.287065 5.025605 6.096620 4.530890 4.531098 6.387889 6.713757 6.031100 6.031791 6.713947 6.387207 2.395408 2.742899 2.406314 1.396522 0.000000 3.093941 5.252490 4.272176 3.969521 3.903479 4.734716 4.939967 4.413907 3.506246 3.506065 4.413725 4.939278 4.733490 3.902244 4.270618 3.968349 5.250601 3.217709 3.218367 5.521045 5.841000 5.029683 5.029949 5.840396 5.519529 1.348224 2.327945 2.747977 2.402530 1.391555 0.000000 2.877934 4.721189 3.957725 2.890509 4.681260 5.962374 6.775820 6.524715 5.348549 5.349030 6.525672 6.777322 5.964162 4.682860 3.959623 2.892041 4.723357 4.314063 4.313188 6.504232 7.800002 7.401226 7.402053 7.801667 6.506294 2.073216 1.084942 2.166868 3.397711 3.826840 3.288521 0.000000 5.075362 6.265343 5.742179 5.005612 6.355763 7.405895 8.140610 7.945550 6.950606 6.951249 7.946946 8.142756 7.408275 6.357676 5.744208 5.006939 6.267834 6.107179 6.106163 7.838096 9.047454 8.726221 8.727538 9.049945 7.840878 3.368946 2.145138 1.083867 2.170295 3.402036 3.831113 2.496475 0.000000 5.967776 7.186615 6.606688 6.227578 6.723187 7.454006 7.853511 7.585457 6.856556 6.857005 7.586550 7.854952 7.455280 6.724062 6.607290 6.227829 7.187239 6.411254 6.410744 7.935976 8.600013 8.155064 8.156333 8.601794 7.937329 3.867862 3.389670 2.160242 1.084969 2.160256 3.392215 4.309505 2.514785 0.000000 5.237887 6.812631 6.035225 5.923471 5.584165 6.067211 6.064982 5.611129 5.091723 5.091651 5.611174 6.064524 6.066169 5.583165 6.033838 5.922449 6.810763 5.091469 5.091930 6.722309 6.726361 5.980299 5.980882 6.726020 6.720877 3.364561 3.826147 3.401447 2.169018 1.083943 2.144399 4.909426 4.320714 2.513140 0.000000 3.155457 5.405672 4.363558 4.247720 3.625574 4.279930 4.206941 3.505053 2.683943 2.683170 3.503862 4.204733 4.277039 3.622933 4.360865 4.245887 5.402525 2.787165 2.788761 5.175877 5.078487 4.014072 4.013681 5.076343 5.172627 2.075674 3.291789 3.831231 3.397145 2.163289 1.083945 4.144915 4.913807 4.307077 2.489504 0.000000 2.105916 4.591205 3.559341 2.920963 3.580187 4.711768 5.200589 4.760817 3.628143 3.628100 4.760641 5.200558 4.712006 3.580528 3.559976 2.921573 4.591991 2.911320 2.911165 5.460489 6.208072 5.537398 5.537032 6.207961 5.460872 4.210165 4.905502 6.290756 6.980243 6.482730 5.142201 4.540897 6.958798 8.062697 7.269696 4.995752 0.000000 2.943812 4.872598 4.049544 3.217861 4.495406 5.669844 6.348334 6.044820 4.935146 4.934767 6.044016 6.347198 5.668650 4.494408 4.048588 3.217238 4.871587 4.059030 4.059607 6.264993 7.338894 6.860174 6.859376 7.337599 6.263710 4.905279 5.281990 6.660218 7.560932 7.283449 6.025940 4.653189 7.149376 8.618370 8.169410 6.061458 1.350862 0.000000 4.290988 5.764059 5.105115 4.437544 5.522364 6.547641 7.182613 6.923351 5.940545 5.940031 6.922217 7.180969 6.545919 5.520998 5.103805 4.436742 5.762563 5.183067 5.183822 7.063128 8.093257 7.673687 7.672553 8.091344 7.061214 6.290550 6.660189 8.031707 8.951271 8.661171 7.384242 5.985717 8.479349 10.006938 9.528546 7.353293 2.399484 1.391010 0.000000 4.883382 6.329540 5.652187 5.222969 5.754264 6.573052 6.997690 6.689999 5.874349 5.873931 6.689001 6.996392 6.571901 5.753455 5.651639 5.222748 6.329001 5.378831 5.379312 7.119008 7.812547 7.311196 7.310053 7.810970 7.117821 6.980188 7.561027 8.951373 9.733335 9.265177 7.918433 7.019600 9.508916 10.810990 10.035638 7.699387 2.782883 2.399378 1.396735 0.000000 4.397814 6.097159 5.287519 5.025927 5.034013 5.726734 5.927984 5.503641 4.776207 4.776084 5.503223 5.927747 5.726918 5.034327 5.288202 5.026523 6.098132 4.531348 4.531246 6.387534 6.713981 6.031598 6.030832 6.713575 6.387945 6.482847 7.283700 8.661404 9.265299 8.619282 7.235388 6.932375 9.352776 10.350140 9.284193 6.852480 2.395396 2.742901 2.406320 1.396522 0.000000 3.094009 5.251043 4.271021 3.968688 3.902559 4.733665 4.939260 4.413598 3.506066 3.506216 4.413721 4.939848 4.734767 3.903684 4.272458 3.969789 5.252801 3.218616 3.218021 5.519723 5.840312 5.029674 5.029373 5.840810 5.521110 5.142377 6.026270 7.384537 7.918593 7.235407 5.849044 5.787013 8.135396 9.002007 7.892640 5.464767 1.348220 2.327959 2.747990 2.402532 1.391554 0.000000 2.877558 4.723257 3.959454 2.891842 4.682619 5.963872 6.776965 6.525291 5.348697 5.348265 6.524415 6.775601 5.962266 4.681191 3.957781 2.890508 4.721365 4.313043 4.313820 6.506017 7.801289 7.401633 7.400867 7.799770 6.504189 4.540490 4.653029 5.985623 7.019388 6.931998 5.786536 3.876252 6.353370 8.040366 7.895257 6.015794 2.073225 1.084942 2.166872 3.397711 3.826841 3.288531 0.000000 5.075083 6.268020 5.744294 5.006917 6.357700 7.408235 8.142594 7.946715 6.951083 6.950442 7.945313 8.140432 7.405831 6.355769 5.742240 5.005575 6.265508 6.106159 6.107178 7.840864 9.049747 8.727218 8.725902 9.047236 7.838069 6.958488 7.149232 8.479251 9.508733 9.352469 8.135022 6.353325 8.805570 10.535387 10.272516 8.205671 3.368953 2.145138 1.083866 2.170296 3.402041 3.831126 2.496485 0.000000 5.967653 7.187744 6.607666 6.228038 6.724385 7.455536 7.855032 7.586504 6.857036 6.856535 7.585300 7.853389 7.454014 6.723308 6.606831 6.227637 7.186825 6.410908 6.411518 7.937635 8.601823 8.156140 8.154795 8.599815 7.935988 8.062634 8.618440 10.007017 10.810979 10.350021 9.001852 8.040538 10.535542 11.887007 11.116174 8.766671 3.867852 3.389666 2.160241 1.084969 2.160254 3.392215 4.309506 2.514784 0.000000 5.237957 6.811401 6.034380 5.922829 5.583681 6.066607 6.064765 5.611270 5.091849 5.091840 5.611055 6.064933 6.067311 5.584410 6.035482 5.923676 6.812918 5.092253 5.091935 6.721352 6.726190 5.980785 5.980084 6.726209 6.722391 7.269908 8.169729 9.528840 10.035829 9.284278 7.892723 7.895687 10.272871 11.116357 9.864174 7.387915 3.364550 3.826149 3.401450 2.169018 1.083943 2.144396 4.909427 4.320716 2.513135 0.000000 3.155669 5.403000 4.361325 4.246292 3.623343 4.277293 4.204785 3.503799 2.683286 2.684014 3.504910 4.206867 4.280040 3.625857 4.363892 4.248054 5.406010 2.789130 2.787614 5.172884 5.076310 4.013433 4.013777 5.078325 5.175984 4.996103 6.061923 7.353701 7.699658 6.852620 5.464921 6.016391 8.206141 8.766923 7.387937 4.905004 2.075672 3.291804 3.831246 3.397151 2.163295 1.083946 4.144924 4.913822 4.307081 2.489509 0.000000 C22H16CrN4O4(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 0 436.2558999999998 AuxInfo=1/0/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;29,28,30,27,31,26;40,39,41,38,42,37;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17-1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:47CrO1C3OC3C3C3C3C3C3C3C3C3C3C3OO1NNHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s28;s29;s26s30;s27;s28;s29;s30;s31;s1;s37;s38;s39;s40;s37s41;s38;s39;s40;s41;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1746090 0.1536240 0.1344581 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= 580 582 583 583 583 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1454.31947547581 -1454.32387758298 -0.004402107174 -1454.33022527662 -0.006347693635 -1454.33506024493 -0.004834968308 -1454.33679674350 -0.001736498579 -1454.33682713062 -0.000030387121 -1454.33683478753 -0.000007656905 -1454.33683601723 -0.000001229701 -1454.33683633024 -0.000000313006 -1454.33683635154 -0.000000021304 -1454.33683636724 -0.000000015702 -1454.33683637166 -0.000000004418 -1454.33683637356 -0.000000001900 -1454.33683637414 -0.000000000580 -1454.33683637438 -0.000000000243 -1454.33683637442 -0.000000000035 -1454.33683637441 0.000000000007 -1454.33683637 17 6.0210 1.402730031703e+03 -1.007585388803e+04 3.871380078908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12532908895. IVT= 1099846 IEndB= 1099846 NGot= 13421772800 MDV= 995251694 LenX= 995251694 LenY= 994895882 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. 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= 157641 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0210 alpha 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O V V V V V -0.257027 -0.254329 -0.242689 -0.240174 -0.233004 -0.222908 -0.212893 -0.197362 -0.109658 -0.084086 -0.080024 -0.076860 -0.075145 -0.070386 1.172317 1.322970 2.369666 2.360221 1.621134 4.581354 4.376279 4.658908 1.804513 1.576416 5.398036 1.822778 1.965173 1.763147 beta 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O V V V V V V V V V -0.256427 -0.252303 -0.241392 -0.238734 -0.220835 -0.113645 -0.110113 -0.079377 -0.076412 -0.074308 -0.071103 -0.065533 -0.050815 -0.049501 1.182491 1.395832 2.365680 2.355514 1.326464 2.983390 3.361557 1.520172 4.970995 1.572426 1.694488 3.633393 1.397069 1.687608 1.402730031703D+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 Cr O C O C C C C C C C C C C C O O N N H H H H H H N C C C C C 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 13 17 17 14 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00001 0.00473 0.00229 -0.00419 -0.00049 0.01447 0.02143 -0.00876 0.02311 0.02311 -0.00876 0.02143 0.01447 -0.00049 0.00229 -0.00419 0.00473 0.01182 0.01182 -0.00235 -0.00329 -0.00036 -0.00036 -0.00329 -0.00235 -0.02530 0.00793 -0.00101 0.00266 -0.00213 0.00493 -0.00057 0.00008 -0.00031 -0.00001 -0.00057 -0.02535 0.00794 -0.00101 0.00266 -0.00213 0.00494 -0.00057 0.00008 -0.00031 -0.00001 -0.00057 -0.00048 -0.71726 0.64391 0.63480 -0.13742 4.06773 6.02200 -2.46160 6.49431 6.49436 -2.46158 6.02198 4.06783 -0.13749 0.64386 0.63472 -0.71726 0.95479 0.95471 -2.62732 -3.67561 -0.40453 -0.40455 -3.67560 -2.62735 -2.04345 2.22843 -0.28442 0.74741 -0.59748 1.38688 -0.63374 0.09155 -0.34650 -0.01585 -0.63419 -2.04747 2.23067 -0.28433 0.74807 -0.59796 1.38812 -0.63370 0.09153 -0.34677 -0.01588 -0.63439 -0.00017 -0.25593 0.22976 0.22651 -0.04904 1.45147 2.14880 -0.87836 2.31733 2.31735 -0.87835 2.14879 1.45150 -0.04906 0.22974 0.22648 -0.25594 0.34069 0.34066 -0.93749 -1.31155 -0.14435 -0.14435 -1.31155 -0.93751 -0.72916 0.79516 -0.10149 0.26670 -0.21320 0.49487 -0.22613 0.03267 -0.12364 -0.00565 -0.22630 -0.73059 0.79596 -0.10146 0.26693 -0.21337 0.49532 -0.22612 0.03266 -0.12374 -0.00567 -0.22637 -0.00016 -0.23925 0.21478 0.21175 -0.04584 1.35685 2.00872 -0.82110 2.16627 2.16628 -0.82109 2.00871 1.35688 -0.04586 0.21477 0.21172 -0.23925 0.31848 0.31846 -0.87638 -1.22605 -0.13494 -0.13494 -1.22605 -0.87639 -0.68162 0.74332 -0.09487 0.24931 -0.19930 0.46261 -0.21139 0.03054 -0.11558 -0.00529 -0.21154 -0.68296 0.74407 -0.09484 0.24953 -0.19946 0.46303 -0.21138 0.03053 -0.11567 -0.00530 -0.21161 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 0.026162 0.070779 -0.007377 -0.022211 -0.003194 0.105369 0.136093 -0.016066 0.189782 0.189784 -0.016066 0.136092 0.105370 -0.003194 -0.007377 -0.022214 0.070778 0.394516 0.394519 -0.005454 -0.004056 -0.007726 -0.007726 -0.004056 -0.005454 0.047161 0.017873 0.012526 0.001030 0.012306 0.018858 0.007511 0.004721 0.005607 0.006541 0.016510 0.047141 0.017872 0.012530 0.001023 0.012307 0.018848 0.007508 0.004721 0.005608 0.006541 0.016511 -0.202414 -0.027579 0.032609 -0.022416 0.025818 -0.045919 -0.071455 0.005450 -0.114558 -0.114558 0.005450 -0.071454 -0.045919 0.025818 0.032609 -0.022413 -0.027578 -0.194050 -0.194052 0.015792 0.000714 -0.001120 -0.001120 0.000715 0.015792 -0.040222 -0.003884 -0.011940 0.010742 -0.010725 -0.001430 -0.019494 -0.003824 -0.002391 -0.003677 -0.016048 -0.040224 -0.003875 -0.011947 0.010756 -0.010729 -0.001418 -0.019503 -0.003824 -0.002392 -0.003677 -0.016046 0.176251 -0.043201 -0.025232 0.044627 -0.022625 -0.059450 -0.064638 0.010616 -0.075225 -0.075226 0.010616 -0.064638 -0.059451 -0.022624 -0.025232 0.044627 -0.043200 -0.200466 -0.200467 -0.010338 0.003341 0.008846 0.008846 0.003341 -0.010338 -0.006940 -0.013989 -0.000586 -0.011772 -0.001581 -0.017428 0.011983 -0.000898 -0.003216 -0.002864 -0.000463 -0.006917 -0.013997 -0.000583 -0.011779 -0.001578 -0.017431 0.011995 -0.000897 -0.003217 -0.002864 -0.000465 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 -0.000032 -0.000048 0.000017 -0.000016 0.000016 -0.000057 -0.000083 0.000004 -0.000206 -0.000195 0.000008 -0.000069 -0.000057 0.000011 0.000009 0.000036 -0.000040 -0.000177 -0.000247 0.000009 0.000003 0.000004 0.000004 0.000007 0.000007 -0.000044 -0.000001 -0.000004 -0.000000 -0.000008 -0.000025 0.000008 0.000000 -0.000002 -0.000006 -0.000034 -0.000047 -0.000005 -0.000003 -0.000002 -0.000007 -0.000027 0.000006 0.000001 -0.000001 -0.000005 -0.000033 -0.000035 -0.000034 -0.000010 -0.000022 0.000006 -0.000004 -0.000011 0.000004 0.000015 0.000062 -0.000014 0.000071 0.000059 0.000002 0.000011 0.000038 0.000046 0.000064 0.000029 0.000000 0.000007 0.000002 -0.000005 -0.000008 0.000002 -0.002503 -0.021275 -0.005916 -0.001696 0.001859 0.008929 -0.027795 -0.004667 -0.001229 0.002185 0.016421 0.002478 0.021282 0.005918 0.001698 -0.001857 -0.008922 0.027804 0.004669 0.001231 -0.002184 -0.016414 -0.000003 -0.014105 -0.005133 -0.088625 0.012364 0.004609 0.010480 0.007904 0.008988 -0.008989 -0.007904 -0.010480 -0.004609 -0.012364 0.005133 0.088627 0.014105 -0.032894 0.032894 0.001626 0.015332 0.003249 -0.003249 -0.015332 -0.001626 -0.000026 0.000022 -0.000007 0.000020 -0.000009 0.000009 -0.000009 -0.000000 0.000001 -0.000002 -0.000019 0.000025 -0.000022 0.000006 -0.000018 0.000008 -0.000007 0.000007 0.000000 -0.000001 0.000001 0.000019 1.0E-4 1.0 0.0 1.0 -1.0E-4 2.0E-4 -2.0E-4 -0.0 1.0 -0.2024 0.0262 0.1763 6.117 -0.791 -5.326 2.183 -0.282 -1.901 2.04 -0.264 -1.777 1 Cr 53 4.0E-4 0.5077 0.8615 3.0E-4 0.8615 -0.5077 1.0 -5.0E-4 -2.0E-4 -0.0515 -0.0193 0.0708 3.727 1.394 -5.122 1.33 0.497 -1.827 1.243 0.465 -1.708 2 O 17 4.0E-4 0.0877 0.9961 1.0 -5.0E-4 -4.0E-4 4.0E-4 0.9961 -0.0877 -0.0257 -0.0074 0.0331 -3.447 -0.99 4.437 -1.23 -0.353 1.583 -1.15 -0.33 1.48 3 C 13 4.0E-4 0.8227 0.5684 1.0 -4.0E-4 -2.0E-4 -1.0E-4 -0.5684 0.8227 -0.0836 -0.0222 0.1059 6.053 1.607 -7.66 2.16 0.573 -2.733 2.019 0.536 -2.555 4 O 17 -1.0E-4 -0.2338 0.9723 1.0 -5.0E-4 -0.0 5.0E-4 0.9723 0.2338 -0.0256 -0.0032 0.0288 -3.435 -0.429 3.864 -1.226 -0.153 1.379 -1.146 -0.143 1.289 5 C 13 -1.0E-4 -0.2946 0.9556 4.0E-4 0.9556 0.2946 1.0 -4.0E-4 -0.0 -0.0609 -0.0445 0.1054 -8.168 -5.971 14.139 -2.915 -2.131 5.045 -2.725 -1.992 4.716 6 C 13 3.0E-4 0.8091 -0.5877 3.0E-4 0.5877 0.8091 1.0 -4.0E-4 -1.0E-4 -0.0791 -0.057 0.1361 -10.61 -7.652 18.262 -3.786 -2.731 6.516 -3.539 -2.553 6.092 7 C 13 1.0 -2.0E-4 -1.0E-4 1.0E-4 0.8095 -0.5871 2.0E-4 0.5871 0.8095 -0.0161 -3.0E-4 0.0163 -2.156 -0.038 2.194 -0.769 -0.013 0.783 -0.719 -0.013 0.732 8 C 13 7.0E-4 0.9771 -0.2127 1.0E-4 0.2127 0.9771 1.0 -7.0E-4 0.0 -0.1165 -0.0733 0.1898 -15.635 -9.832 25.467 -5.579 -3.508 9.087 -5.215 -3.28 8.495 9 C 13 6.0E-4 0.9771 0.2127 -4.0E-4 -0.2127 0.9771 1.0 -6.0E-4 3.0E-4 -0.1165 -0.0733 0.1898 -15.635 -9.832 25.467 -5.579 -3.508 9.087 -5.215 -3.28 8.495 10 C 13 1.0 -2.0E-4 5.0E-4 -1.0E-4 0.8095 0.5871 -5.0E-4 -0.5871 0.8095 -0.0161 -3.0E-4 0.0163 -2.156 -0.038 2.194 -0.769 -0.014 0.783 -0.719 -0.013 0.732 11 C 13 1.0E-4 0.8091 0.5877 -5.0E-4 -0.5877 0.8091 1.0 -4.0E-4 4.0E-4 -0.0791 -0.057 0.1361 -10.61 -7.652 18.262 -3.786 -2.731 6.516 -3.539 -2.553 6.092 12 C 13 -2.0E-4 0.2945 0.9556 5.0E-4 0.9556 -0.2945 1.0 -4.0E-4 4.0E-4 -0.0609 -0.0445 0.1054 -8.168 -5.971 14.14 -2.915 -2.131 5.045 -2.725 -1.992 4.716 13 C 13 -2.0E-4 0.2338 0.9723 1.0 -3.0E-4 3.0E-4 3.0E-4 0.9723 -0.2338 -0.0256 -0.0032 0.0288 -3.435 -0.429 3.864 -1.226 -0.153 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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) GINC-N224 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_pbp_6_VAC/Cr_pbp_6_VAC.com auto generated 0 5 Version=ES64L-G09RevE.01 State=5-A HF=-1454.3368364 S2=6.02096 S2-1=0. 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