Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 186 C1[X(C33H25FeN5)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 522.2315999999997 2 5 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;53,54,52,55,50,49,57,51,56,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:64FeC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2NN2C3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s1s6s10;s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;s1;s48;s49;s50;s51;s52;s53;s54;s51s55;s48s56;s49;s50;s52;s53;s54;s55;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423600/Gau-85954.inp" -scrdir="/localscratch/423600/" chk=Fe_31a_4_VAC_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 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=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Fe_31a_4_VAC/Fe_31a_4_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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 56 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 55.9349393 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 12.0000000 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 12.0000000 1.0078250 1.0078250 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 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 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 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= 29161 NPrTT= 161235 LenC2= 21352 LenP2D= 64190. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 706 RedAO= T EigKep= 3.53D-04 NBF= 706 NBsUse= 706 1.00D-06 EigRej= -1.00D+00 NBFU= 706 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 47 58 59 60 61 62 63 64 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 32 33 34 35 36 37 38 39 40 49 50 51 52 53 54 55 56 57 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 16 17 18 31 48 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 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 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 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 1 No pseudopotential on this center. 42 1 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. 48 7 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 567 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 64 64 64 1.00e+00 60 T C33H25FeN5(2+,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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.2315999999997 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;53,54,52,55,50,49,57,51,56,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:64FeC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2NN2C3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s1s6s10;s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;s1;s48;s49;s50;s51;s52;s53;s54;s51s55;s48s56;s49;s50;s52;s53;s54;s55;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1065496 0.0682844 0.0650204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 714 714 715 715 MxSgAt= 64 MxSgA2= 64. 1 open 1 1 1 -1669.53338709101 -1669.48274863058 0.050638460424 -1669.54892750321 -0.066178872625 -1669.55013615509 -0.001208651878 -1669.55031214939 -0.000175994300 -1669.55039087444 -0.000078725051 -1669.55040763154 -0.000016757107 -1669.55042367524 -0.000016043698 -1669.55044317035 -0.000019495104 -1669.55048951309 -0.000046342742 -1669.55054146825 -0.000051955167 -1669.55055929340 -0.000017825146 -1669.55057583101 -0.000016537605 -1669.55061283787 -0.000037006866 -1669.55063314768 -0.000020309805 -1669.55067402690 -0.000040879224 -1669.55068696305 -0.000012936151 -1669.55069345456 -0.000006491508 -1669.55070742095 -0.000013966393 -1669.55071049489 -0.000003073943 -1669.55071253437 -0.000002039478 -1669.55071866932 -0.000006134951 -1669.55071995365 -0.000001284327 -1669.55072088496 -0.000000931313 -1669.55072130667 -0.000000421711 -1669.55072142270 -0.000000116026 -1669.55072144800 -0.000000025296 -1669.55072147816 -0.000000030161 -1669.55072150165 -0.000000023489 -1669.55072151294 -0.000000011296 -1669.55072151889 -0.000000005946 -1669.55072152205 -0.000000003161 -1669.55072152345 -0.000000001396 -1669.55072152362 -0.000000000171 -1669.55072152370 -0.000000000085 -1669.55072152372 -0.000000000021 -1669.55072152373 -0.000000000005 -1669.55072152373 0.000000000000 -1669.55072152373 0.000000000001 -1669.55072152377 -0.000000000046 -1669.55072152 40 6.0096 1.606412528179e+03 -1.250674832244e+04 4.886896935341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1724474 IEndB= 1724474 NGot= 13421772800 MDV= 13420614301 LenX= 13420614301 LenY= 13420052551 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. 6.0096 alpha 130 131 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O O O O O V V V V V -0.470628 -0.464110 -0.448016 -0.439999 -0.436822 -0.435123 -0.431304 -0.405404 -0.400985 -0.294595 -0.283451 -0.261289 -0.255466 -0.251533 1.145295 1.610904 3.510914 1.392573 1.280574 1.273936 4.274629 1.224691 1.216153 1.634725 1.472618 1.494147 1.497147 1.510910 beta 130 131 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O V V V V V V V V V -0.437092 -0.435377 -0.411395 -0.405565 -0.400955 -0.309133 -0.297431 -0.287872 -0.279696 -0.259436 -0.251941 -0.250559 -0.248515 -0.243137 1.277054 1.213088 6.198422 1.252736 1.215174 3.741043 5.028129 2.913881 2.198712 2.002391 1.649836 4.626798 2.012368 2.750637 1.606412528179D+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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 Fe C C C C C C C C C C C C C C N N N C H H H H H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C C C C C H H H H H H H 57 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 0.00002 0.00187 0.00096 0.00016 -0.00074 -0.00221 0.00163 0.00013 0.00132 -0.00203 -0.00224 0.00085 -0.00027 0.00241 0.00022 0.06896 0.06746 0.06061 0.00234 0.00030 -0.00008 0.00036 0.00037 -0.00001 0.00037 0.00033 0.00004 0.00025 0.00081 0.00083 0.03386 0.00068 0.00050 0.00048 -0.00040 0.00080 -0.00045 0.00080 0.00151 0.00372 0.00040 0.00013 0.00003 -0.00009 0.00006 -0.00008 0.00077 0.06954 0.00003 0.00147 0.00042 -0.00038 0.00074 -0.00033 0.00091 0.00135 0.00007 0.00061 0.00023 0.00002 -0.00009 0.00007 -0.00007 0.00054 0.00079 0.52601 0.26925 0.04418 -0.20700 -0.62110 0.45813 0.03625 0.37080 -0.57086 -0.63015 0.23880 -0.07526 0.67787 0.06147 5.57049 5.44951 4.89580 0.65856 0.33224 -0.09309 0.40216 0.41389 -0.00689 0.41669 0.37166 0.03993 0.28138 0.89974 0.92565 2.73520 0.19064 0.14121 0.13491 -0.11116 0.22615 -0.12580 0.22469 0.42552 1.04548 0.44690 0.14659 0.03684 -0.10211 0.06755 -0.08461 0.86208 5.61715 0.00858 0.41248 0.11807 -0.10605 0.20792 -0.09299 0.25504 0.37858 0.02084 0.68093 0.26075 0.02528 -0.09641 0.07877 -0.08020 0.60366 0.00028 0.18769 0.09607 0.01576 -0.07386 -0.22162 0.16347 0.01294 0.13231 -0.20370 -0.22485 0.08521 -0.02686 0.24188 0.02193 1.98769 1.94452 1.74694 0.23499 0.11855 -0.03322 0.14350 0.14769 -0.00246 0.14868 0.13262 0.01425 0.10040 0.32105 0.33029 0.97599 0.06803 0.05039 0.04814 -0.03967 0.08070 -0.04489 0.08018 0.15184 0.37305 0.15946 0.05231 0.01314 -0.03644 0.02410 -0.03019 0.30761 2.00434 0.00306 0.14718 0.04213 -0.03784 0.07419 -0.03318 0.09101 0.13509 0.00744 0.24297 0.09304 0.00902 -0.03440 0.02811 -0.02862 0.21540 0.00026 0.17546 0.08981 0.01474 -0.06905 -0.20718 0.15282 0.01209 0.12369 -0.19042 -0.21020 0.07965 -0.02510 0.22611 0.02050 1.85812 1.81776 1.63306 0.21967 0.11082 -0.03105 0.13415 0.13806 -0.00230 0.13899 0.12397 0.01332 0.09386 0.30012 0.30876 0.91237 0.06359 0.04710 0.04500 -0.03708 0.07544 -0.04196 0.07495 0.14194 0.34873 0.14907 0.04890 0.01229 -0.03406 0.02253 -0.02822 0.28756 1.87368 0.00286 0.13759 0.03938 -0.03537 0.06935 -0.03102 0.08507 0.12628 0.00695 0.22713 0.08698 0.00843 -0.03216 0.02628 -0.02675 0.20136 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -0.415657 -0.007852 -0.004686 -0.002253 0.003653 0.012505 0.006524 0.005329 0.007284 0.010876 0.002357 -0.003157 -0.003722 -0.008163 -0.017868 -0.077475 0.111092 -0.074451 -0.019956 -0.003806 -0.002226 0.000076 0.002936 0.002844 0.002597 -0.000286 -0.002038 -0.003689 -0.009355 -0.010216 0.111224 0.007729 0.007607 0.005548 0.004434 0.000518 0.004871 0.004805 0.016640 0.035933 -0.007427 0.001684 0.002203 0.002197 0.002540 0.005793 0.032020 -0.024111 -0.018164 -0.005123 -0.001750 -0.000006 -0.000764 0.001581 0.002368 0.003193 0.015335 -0.018412 -0.003780 -0.000744 0.000098 0.001048 0.003786 0.021522 -0.565522 -0.007720 -0.001952 -0.008141 -0.019602 -0.017615 -0.002063 -0.001281 0.000466 -0.001088 -0.002957 0.000435 -0.002639 -0.003089 -0.016053 -0.019960 -0.012994 -0.087023 -0.007959 -0.002359 -0.002561 -0.004039 -0.002777 -0.000442 0.000817 0.000411 -0.000725 -0.002936 -0.016562 -0.005941 -0.046299 -0.002365 -0.003727 -0.001825 -0.002156 0.000360 -0.002626 -0.002217 -0.008091 -0.017361 0.002118 -0.000539 -0.000906 -0.000963 -0.001313 -0.003337 -0.018619 0.104083 0.037496 0.013939 0.004135 0.003245 -0.001227 0.001220 -0.002801 0.003964 -0.006620 0.036872 0.007996 0.002448 0.000890 -0.000097 -0.001936 -0.013495 0.981179 0.015572 0.006638 0.010394 0.015948 0.005111 -0.004461 -0.004048 -0.007750 -0.009788 0.000600 0.002722 0.006361 0.011252 0.033920 0.097435 -0.098098 0.161474 0.027916 0.006164 0.004788 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