Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 108 C1[X(C17H13N3NiO4)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 368.89299999999986 0 3 AuxInfo=1/0/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:38NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/417638/Gau-66159.inp" -scrdir="/localscratch/417638/" chk=Ni_3a1_30_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/Ni_3a1_30_VAC/Ni_3a1_30_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 58 16 12 16 12 12 12 12 12 12 16 16 14 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 57.9353471 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 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 2 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 (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= 11476 NPrTT= 63321 LenC2= 9724 LenP2D= 31401. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.20D-04 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 (5D, 7F) 14 15 16 23 24 25 26 27 34 35 36 37 38 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 29 30 31 32 33 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 28 6-31+g(d) 1 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 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 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 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 7 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 6 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. 0.10000e-02 0.10000e-05 F 1 355 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 38 38 38 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 0 368.89299999999986 AuxInfo=1/0/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:38NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141455 0.000000 2.908042 1.254468 0.000000 2.134694 2.260018 1.289364 0.000000 2.867389 2.393210 1.515509 2.374154 0.000000 4.190609 2.954817 2.598080 3.691074 1.395810 0.000000 4.707792 4.343338 3.841513 4.765358 2.399157 1.399288 0.000000 4.190645 5.084038 4.272674 4.876146 2.765796 2.427017 1.399292 0.000000 2.867440 4.721698 3.665127 3.932378 2.349108 2.765787 2.399153 1.395807 0.000000 2.908101 5.916664 4.740678 4.636181 3.665125 4.272679 3.841536 2.598108 1.515527 0.000000 2.134698 5.882845 4.636116 4.183488 3.932310 4.876095 4.765342 3.691081 2.374150 1.289377 0.000000 4.141487 7.052493 5.916664 5.882894 4.721711 5.084079 4.343412 2.954893 2.393237 1.254449 2.260015 0.000000 1.973337 3.531840 2.387848 2.601846 1.338789 2.371706 2.734455 2.371708 1.338788 2.387837 2.601783 3.531831 0.000000 5.021615 2.724469 2.854159 4.106102 2.156071 1.083603 2.171157 3.417347 3.849088 5.353860 5.913059 6.160051 3.350638 0.000000 5.792607 5.054023 4.742669 5.759792 3.386977 2.155564 1.084815 2.155560 3.386969 4.742692 5.759781 5.054107 3.819270 2.504668 0.000000 5.021674 6.160007 5.353856 5.913117 3.849096 3.417344 2.171156 1.083603 2.156077 2.854208 4.106145 2.724588 3.350644 4.327968 2.504655 0.000000 2.060622 4.765714 3.718706 2.991759 3.820205 5.015442 5.529068 5.054831 3.868775 3.815326 3.067493 4.891345 3.144025 5.754447 6.551352 5.815770 0.000000 2.943930 4.915277 4.080226 3.185323 4.614623 5.847137 6.566520 6.261669 5.112774 5.137720 4.304226 6.230469 4.208633 6.421509 7.572429 7.084447 1.351246 0.000000 4.281514 5.863662 5.184648 4.427293 5.703719 6.813747 7.497279 7.220578 6.167587 6.159996 5.387163 7.147540 5.367807 7.319939 8.439245 7.985436 2.402946 1.391484 0.000000 4.848334 6.576472 5.857420 5.289791 6.070370 7.018849 7.494778 7.125137 6.187078 6.093968 5.481550 6.910937 5.639469 7.582164 8.365534 7.757258 2.789242 2.400160 1.396443 0.000000 4.337523 6.449773 5.590169 5.158521 5.456924 6.306489 6.561119 6.042230 5.157250 4.977606 4.528598 5.678642 4.855631 6.995126 7.410533 6.566368 2.400745 2.741923 2.404823 1.396373 0.000000 3.022801 5.585301 4.573378 4.116815 4.321751 5.274293 5.518894 4.913663 3.886663 3.697468 3.207644 4.539601 3.560744 6.067766 6.454049 5.501740 1.349545 2.323804 2.744416 2.401756 1.391803 0.000000 2.917082 4.596727 3.836962 2.747380 4.656487 5.969948 6.834769 6.620900 5.441245 5.540095 4.635593 6.707880 4.373547 6.469793 7.861378 7.515024 2.072890 1.084588 2.164936 3.396679 3.825650 3.285670 0.000000 5.081466 6.278912 5.748547 4.944826 6.469659 7.592214 8.383610 8.192951 7.142389 7.174545 6.351629 8.191588 6.250115 8.002888 9.317408 8.997812 3.371826 2.145896 1.084048 2.169480 3.400600 3.827718 2.493915 0.000000 5.933245 7.445414 6.817168 6.291815 7.049963 7.926753 8.385681 8.047922 7.179519 7.079615 6.502345 7.825179 6.672949 8.435602 9.202975 8.638128 3.874349 3.390805 2.160652 1.085108 2.160625 3.392078 4.308328 2.514423 0.000000 5.166779 7.237526 6.394673 6.086287 6.075157 6.758891 6.829485 6.249331 5.519593 5.275325 5.006275 5.768178 5.446231 7.462315 7.584291 6.623539 3.369472 3.825292 3.400278 2.168830 1.084097 2.145677 4.908393 4.319559 2.513458 0.000000 3.059968 5.807563 4.730249 4.438631 4.131696 4.935124 4.921497 4.128630 3.159497 2.835102 2.611099 3.544564 3.193074 5.836502 5.824814 4.586088 2.071789 3.285884 3.827265 3.396860 2.164222 1.083635 4.140213 4.909961 4.307949 2.492609 0.000000 2.060509 4.891715 3.815699 3.067492 3.869536 5.055855 5.530240 5.016536 3.821055 3.719174 2.991752 4.766135 3.144694 5.816775 6.552611 5.755569 4.024916 4.656863 6.035070 6.763557 6.321659 5.010104 4.265644 6.675941 7.838834 7.137392 4.929296 0.000000 2.943885 6.230883 5.138090 4.304380 5.113346 6.262475 6.567422 5.847922 4.615162 4.080383 3.185081 4.915342 4.209053 7.085289 7.573433 6.422323 4.657005 5.276887 6.583012 7.262976 6.803405 5.537993 4.926940 7.210673 8.309434 7.570444 5.413886 1.351252 0.000000 4.281445 7.148034 6.160432 5.387272 6.168326 7.221680 7.498546 6.814849 5.704443 5.184920 4.427098 5.863868 5.368337 7.986605 8.440689 7.321116 6.035203 6.582995 7.884684 8.617631 8.187060 6.927887 6.132735 8.443957 9.653921 8.947199 6.776237 2.402940 1.391483 0.000000 4.848217 6.911481 6.094468 5.481517 6.188108 7.126715 7.496641 7.020507 6.071482 5.858011 5.289766 6.577083 5.640249 7.758914 8.367665 7.583959 6.763587 7.262838 8.617493 9.435727 9.038805 7.740320 6.699126 9.130114 10.492133 9.835776 7.593544 2.789234 2.400166 1.396445 0.000000 4.337373 5.679171 4.978126 4.528410 5.158503 6.044128 6.563351 6.308498 5.458321 5.591003 5.158653 6.450679 4.856621 6.568319 7.413047 6.997272 6.321582 6.803152 8.186794 9.038663 8.663570 7.351333 6.204646 8.694934 10.106510 9.489404 7.235792 2.400744 2.741938 2.404827 1.396373 0.000000 3.022642 4.540051 3.697950 3.207415 3.887873 4.915363 5.520849 5.276088 4.323089 4.574192 4.116982 5.586146 3.561758 5.503417 6.456171 6.069625 5.009992 5.537722 6.927609 7.740148 7.351283 6.042865 5.009656 7.489887 8.812362 8.183946 5.962580 1.349549 2.323821 2.744418 2.401752 1.391799 0.000000 2.917108 6.708227 5.540378 4.635860 5.441509 6.621257 6.835108 5.970160 4.656568 3.836706 2.746893 4.596314 4.373663 7.515436 7.861765 6.469981 4.265906 4.927084 6.132907 6.699414 6.205030 5.010042 4.735405 6.803880 7.712049 6.921725 4.887265 2.072897 1.084585 2.164940 3.396684 3.825661 3.285683 0.000000 5.081434 8.192093 7.174973 6.351816 7.143014 8.193889 8.384663 7.593082 6.470185 5.748626 4.944531 6.278872 6.250518 8.998840 9.318629 8.003811 6.676156 7.210752 8.444066 9.130370 8.695314 7.490257 6.803794 8.990454 10.132724 9.412238 7.321589 3.371826 2.145897 1.084050 2.169477 3.400602 3.827721 2.493925 0.000000 5.933130 7.825760 7.080137 6.502311 7.180591 8.049611 8.387689 7.928517 7.051110 6.817767 6.291783 7.446051 6.673740 8.639930 9.205312 8.437538 7.838873 8.309303 9.653789 10.492145 10.106670 8.812548 7.711766 10.132466 11.542108 10.898009 8.651246 3.874341 3.390807 2.160651 1.085108 2.160625 3.392073 4.308331 2.514414 0.000000 5.166613 5.768723 5.275862 5.005983 5.521009 6.251562 6.832123 6.761229 6.076739 6.395649 6.086492 7.238632 5.447330 6.625870 7.587309 7.464835 7.137256 7.570125 8.946852 9.835549 9.489326 8.183929 6.921285 9.411770 10.897757 10.322838 8.073398 3.369470 3.825306 3.400284 2.168833 1.084097 2.145672 4.908404 4.319561 2.513463 0.000000 3.059726 3.544944 2.835552 2.610578 3.160927 4.130618 4.923715 4.937118 4.133171 4.731157 4.438860 5.808544 3.194218 4.588030 5.827192 5.838535 4.929013 5.413457 6.775790 7.593180 7.235540 5.962387 4.886757 7.321065 8.650866 8.073204 5.920324 2.071759 3.285876 3.827265 3.396878 2.164255 1.083636 4.140192 4.909963 4.307977 2.492657 0.000000 C17H13N3NiO4(3) 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 0 368.89299999999986 AuxInfo=1/0/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:38NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510014 0.1806121 0.1625781 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= 475 475 478 478 478 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1290.21052628009 -1290.22345653094 -0.012930250845 -1290.21925550174 0.004201029195 -1290.22436711855 -0.005111616809 -1290.22453716730 -0.000170048750 -1290.22455617865 -0.000019011348 -1290.22456105274 -0.000004874091 -1290.22456148230 -0.000000429565 -1290.22456161562 -0.000000133320 -1290.22456162254 -0.000000006912 -1290.22456162852 -0.000000005984 -1290.22456162971 -0.000000001191 -1290.22456163019 -0.000000000485 -1290.22456163028 -0.000000000088 -1290.22456163031 -0.000000000024 -1290.22456163 15 2.0058 1.219411159524e+03 -7.884216747341e+03 2.943688376812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5583061144. IVT= 740536 IEndB= 740536 NGot= 13421772800 MDV= 7896818549 LenX= 7896818549 LenY= 7896580893 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= 105111 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.0058 alpha 88 89 90 91 92 93 94 95 96 97 98 99 O O O O O O O V V V V V -0.253611 -0.251182 -0.250822 -0.247818 -0.234623 -0.228041 -0.209279 -0.090916 -0.084342 -0.071470 -0.070856 -0.048277 1.704883 2.083602 3.651692 4.084191 2.352321 4.374469 4.821597 1.869568 1.599277 1.641758 1.629245 1.395739 beta 88 89 90 91 92 93 94 95 96 97 98 99 O O O O O V V V V V V V -0.242199 -0.233203 -0.228975 -0.228809 -0.225148 -0.123777 -0.110301 -0.088438 -0.084124 -0.069612 -0.068429 -0.048439 2.517034 2.422609 6.822141 7.087995 6.365719 7.230562 7.908615 1.937126 1.601212 1.659793 1.952202 1.411668 1.219411159524D+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 Ni O C O C C C C C C O O N 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 61 17 13 17 13 13 13 13 13 13 17 17 14 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 0.00000 0.00301 -0.00028 0.05861 -0.00403 0.00323 -0.00101 0.00323 -0.00403 -0.00028 0.05862 0.00301 0.13576 0.00074 0.00024 0.00074 0.06686 0.00252 0.00342 -0.00056 0.00150 -0.00238 0.00139 0.00028 0.00014 0.00020 0.00076 0.06683 0.00252 0.00341 -0.00056 0.00150 -0.00238 0.00139 0.00028 0.00014 0.00020 0.00076 -0.00074 -0.91367 -0.15939 -17.76505 -2.26383 1.81728 -0.56639 1.81739 -2.26335 -0.15900 -17.76623 -0.91371 21.93178 1.65896 0.54215 1.65895 10.80121 1.41635 1.92020 -0.31465 0.84437 -1.33871 3.11487 0.63533 0.31033 0.43853 1.69724 10.79594 1.41727 1.91913 -0.31371 0.84348 -1.33821 3.11319 0.63544 0.30983 0.43834 1.69679 -0.00027 -0.32602 -0.05687 -6.33901 -0.80779 0.64845 -0.20210 0.64849 -0.80762 -0.05673 -6.33943 -0.32603 7.82580 0.59196 0.19345 0.59196 3.85414 0.50539 0.68517 -0.11227 0.30129 -0.47768 1.11146 0.22670 0.11073 0.15648 0.60562 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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) GINC-N278 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_3a1_30_VAC/Ni_3a1_30_VAC.com auto generated 0 3 Version=ES64L-G09RevE.01 State=3-A HF=-1290.2245616 S2=2.005782 S2-1=0. 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