Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C23H18N7NiO)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 448.98579999999987 2 2 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;31,38,32,42,37,39,34,35,33,41,36,40;1;49/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:50NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s1s32;s33;s34;s1s35;s36;s37;s38;s35s39;s34;s31s41;s31;s32;s37;s38;s39;s42;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408759/Gau-44854.inp" -scrdir="/localscratch/408759/" chk=Ni_32a_31_OH_LSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 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=-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_32a_31_OH/Ni_32a_31_OH.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 58 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 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 1 57.9353471 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 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 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= 19110 NPrTT= 105280 LenC2= 16064 LenP2D= 50109. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 585 RedAO= T EigKep= 2.19D-04 NBF= 585 NBsUse= 585 1.00D-06 EigRej= -1.00D+00 NBFU= 585 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 43 44 45 46 47 48 50 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 31 32 34 35 37 38 39 42 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 49 6-31+g(d) 16 17 18 33 36 40 41 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 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 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 7 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 7 No pseudopotential on this center. 41 7 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. 48 1 No pseudopotential on this center. 49 8 No pseudopotential on this center. 50 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 458 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 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 0 448.98579999999987 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;31,38,32,42,37,39,34,35,33,41,36,40;1;49/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:50NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s1s32;s33;s34;s1s35;s36;s37;s38;s35s39;s34;s31s41;s31;s32;s37;s38;s39;s42;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.435843 0.000000 4.888096 1.394732 0.000000 4.275548 2.410353 1.395824 0.000000 2.915179 2.753971 2.403328 1.397303 0.000000 2.835262 4.229336 3.792164 2.538721 1.478953 0.000000 4.152868 5.221550 4.464984 3.073863 2.559849 1.398174 0.000000 4.662340 6.534097 5.848732 4.462434 3.803315 2.402394 1.395113 0.000000 4.150660 6.980422 6.545726 5.227225 4.247874 2.775096 2.423402 1.395239 0.000000 2.832706 6.237501 6.067848 4.894196 3.666632 2.373030 2.776801 2.403540 1.398314 0.000000 2.913825 7.045420 7.117483 6.080316 4.745590 3.667802 4.249583 3.803688 2.559231 1.478800 0.000000 4.274442 8.438672 8.470132 7.378984 6.080200 4.894335 5.227163 4.460564 3.071503 2.538028 1.397160 0.000000 4.888434 9.262642 9.459312 8.470743 7.118468 6.069005 6.546266 5.847092 4.462809 3.791658 2.403214 1.395833 0.000000 4.437920 8.864893 9.263029 8.440010 7.047648 6.240267 6.982621 6.534012 5.220409 4.229319 2.754060 2.410431 1.394709 0.000000 3.142164 7.536344 8.018080 7.296189 5.901449 5.288470 6.230210 6.044803 4.878300 3.642217 2.333984 2.750686 2.399625 1.395444 0.000000 2.129680 6.547295 6.880228 6.057615 4.662688 3.958775 4.896342 4.783843 3.714516 2.389680 1.355336 2.398657 2.772002 2.390181 1.339172 0.000000 1.931632 4.890096 4.781780 3.696306 2.384230 1.349351 2.373638 2.732080 2.372671 1.349248 2.385771 3.697385 4.783680 4.892998 3.954472 2.618775 0.000000 2.128182 2.390333 2.772404 2.399020 1.355482 2.389327 3.714224 4.781916 4.892655 3.955289 4.660905 6.056532 6.880708 6.549089 5.267428 4.192556 2.615647 0.000000 3.139476 1.395248 2.399657 2.750765 2.334078 3.642145 4.878648 6.043631 6.226952 5.284983 5.899114 7.294964 8.018249 7.537290 6.188184 5.265953 3.951400 1.339453 0.000000 5.289691 1.083703 2.168323 3.404334 3.837045 5.310905 6.296506 7.616198 8.055287 7.275024 8.011389 9.408054 10.164787 9.674740 8.314488 7.415221 5.925810 3.360326 2.150248 0.000000 5.970704 2.158934 1.084505 2.152884 3.390084 4.684182 5.147766 6.542114 7.375621 7.018983 8.132892 9.466789 10.494060 10.332621 9.097374 7.946924 5.770937 3.856905 3.390964 2.513785 0.000000 5.060124 3.396974 2.157958 1.083249 2.162002 2.792094 2.796666 4.163518 5.170033 5.129858 6.458168 7.665078 8.858403 8.984389 7.936522 6.643235 4.108892 3.378400 3.833828 4.310834 2.486754 0.000000 4.995790 5.176368 4.176772 2.812996 2.826628 2.161876 1.082392 2.157709 3.406264 3.859154 5.330966 6.297521 7.625212 8.059275 7.274284 5.936277 3.357576 4.144449 5.125062 6.206101 4.659493 2.178971 0.000000 5.746275 7.368161 6.546118 5.151279 4.699970 3.387931 2.149812 1.084197 2.149788 3.388734 4.699586 5.147978 6.542795 7.366711 6.997785 5.777619 3.816270 5.776279 6.997463 8.440001 7.121224 4.653674 2.483813 0.000000 4.993504 8.057153 7.624780 6.297654 5.329379 3.857567 3.405855 2.157141 1.082500 2.162093 2.825711 2.809447 4.173250 5.174155 5.124048 4.144298 3.356974 5.932707 7.271081 9.129805 8.441739 6.190820 4.303684 2.482588 0.000000 5.058689 8.983715 8.858454 7.665430 6.457962 5.129421 5.169230 4.160853 2.794055 2.791884 2.162264 1.083130 2.157377 3.396608 3.833646 3.378280 4.109789 6.642126 7.935672 9.996784 9.801341 7.803687 6.189993 4.649144 2.174148 0.000000 5.970974 10.332749 10.494328 9.467394 8.133798 7.019666 7.375352 6.539488 5.144995 4.683531 3.389964 2.152875 1.084541 2.158911 3.391013 3.856540 5.772626 7.947636 9.098078 11.243252 11.517974 9.801080 8.441328 7.116487 4.655019 2.485890 0.000000 5.292636 9.675581 10.165731 9.409861 8.014293 7.278244 8.057703 7.616094 6.295327 5.310977 3.837203 3.404401 2.168277 1.083764 2.150708 3.360372 5.929035 7.418072 8.316547 10.427004 11.243522 9.997724 9.132169 8.438379 6.203691 4.310301 2.513646 0.000000 3.225559 7.383845 8.043432 7.495431 6.127800 5.763105 6.853740 6.843368 5.772973 4.455728 3.295596 3.834502 3.396934 2.169439 1.084668 2.066855 4.495436 5.277226 5.996615 8.052231 9.126585 8.248506 7.852607 7.844204 6.118983 4.917143 4.310158 2.501390 0.000000 3.221195 2.169577 3.397203 3.834747 3.295750 4.455503 5.772903 6.841420 6.849539 5.758624 6.124510 7.493650 8.043266 7.384417 5.995858 5.274541 4.491988 2.066987 1.084840 2.501162 4.310351 4.917480 6.119570 7.842920 7.848358 8.247131 9.127165 8.054175 5.620223 0.000000 4.237126 6.114705 7.273918 7.399678 6.391724 6.887707 8.252093 8.835197 8.228925 6.860598 6.338354 7.325088 7.180912 6.018874 4.828402 5.037543 6.138991 5.087623 4.904784 6.297680 8.227294 8.420010 8.962775 9.910080 8.926362 8.346731 8.125035 6.190483 3.911398 3.985584 0.000000 2.955286 5.336979 6.342554 6.285703 5.187790 5.574290 6.917285 7.478111 6.893941 5.546043 5.132696 6.210383 6.251845 5.245996 3.957503 3.901474 4.809494 3.952196 4.031553 5.729274 7.352104 7.260135 7.653267 8.547588 7.617316 7.186054 7.253883 5.632004 3.247340 3.314117 1.391018 0.000000 1.963357 4.806331 5.716177 5.539984 4.364795 4.693650 6.060040 6.625487 6.053351 4.685481 4.351118 5.524206 5.698513 4.788446 3.404643 3.126603 3.894901 3.141029 3.421928 5.336033 6.766737 6.495525 6.823655 7.709283 6.814225 6.480796 6.748726 5.318396 2.831984 2.848234 2.363431 1.340918 0.000000 2.815732 5.136031 6.122750 6.062278 4.978309 5.381379 6.736316 7.314482 6.743344 5.390312 4.999081 6.096435 6.164447 5.174561 3.863702 3.767735 4.625927 3.754583 3.839185 5.545609 7.129493 7.031381 7.470987 8.389728 7.482913 7.067416 7.176984 5.587763 3.171658 3.156942 2.688413 2.320020 1.350501 0.000000 2.813986 5.098713 5.868417 5.663419 4.605595 4.884603 6.138679 6.680529 6.162127 4.913904 4.666177 5.754098 5.975110 5.196666 3.981382 3.665722 4.194431 3.621724 3.913622 5.629749 6.852862 6.532707 6.859863 7.714583 6.897180 6.626478 6.971546 5.733068 3.594150 3.549222 4.161945 3.622376 2.370495 1.476668 0.000000 1.968723 4.762532 5.254317 4.767809 3.600047 3.635002 4.834714 5.332179 4.849386 3.654755 3.637932 4.825951 5.316840 4.812057 3.618669 2.896265 2.925349 2.879457 3.592069 5.513763 6.272228 5.531300 5.603515 6.361799 5.625950 5.594778 6.342649 5.563128 3.594222 3.588989 4.823562 3.919840 2.582640 2.380099 1.353953 0.000000 2.977666 5.248673 5.465165 4.830460 3.817514 3.641283 4.566975 4.969276 4.591071 3.671646 3.870353 4.914729 5.552398 5.312706 4.347698 3.545974 3.134624 3.526781 4.317179 6.050856 6.391787 5.399769 5.279620 5.895396 5.315817 5.495657 6.492166 6.114326 4.544195 4.540920 6.156840 5.258247 3.924096 3.628339 2.318418 1.343772 0.000000 4.255820 5.989037 6.253940 5.784531 4.963493 4.917487 5.735921 6.118344 5.777945 4.966119 5.053391 5.927889 6.412895 6.117237 5.264751 4.696559 4.513266 4.646974 5.190447 6.650619 7.080328 6.324280 6.344518 6.955525 6.410720 6.483179 7.263890 6.783748 5.348920 5.312121 6.838990 6.154868 4.822869 4.163334 2.688872 2.370077 1.390244 0.000000 4.663535 6.221579 6.754912 6.527951 5.714554 5.892189 6.874748 7.333757 6.923342 5.948195 5.824498 6.700081 6.957181 6.399116 5.484489 5.176450 5.407367 5.102039 5.370842 6.704308 7.580814 7.212214 7.483986 8.227981 7.562280 7.396007 7.812964 6.895361 5.299813 5.225206 6.305699 5.892300 4.643580 3.651291 2.276003 2.707401 2.377682 1.392816 0.000000 4.108336 5.832750 6.599411 6.494793 5.585251 5.899845 7.065083 7.592244 7.104577 5.946565 5.680534 6.640595 6.774923 5.995122 4.934725 4.764739 5.300162 4.693862 4.824188 6.239136 7.493462 7.322981 7.725509 8.575312 7.789262 7.474516 7.692022 6.415679 4.521098 4.440938 5.023966 4.749020 3.599295 2.440364 1.328232 2.376738 2.754183 2.398775 1.344474 0.000000 4.108188 5.910530 7.043569 7.164211 6.176866 6.682306 8.046919 8.642411 8.051866 6.688373 6.191540 7.191732 7.077765 5.940287 4.735061 4.904136 5.949369 4.898107 4.720263 6.109936 7.989501 8.172817 8.752610 9.717685 8.761403 8.203299 8.030391 6.144000 3.846966 3.842674 2.403647 2.760368 2.373123 1.328002 2.446608 3.610942 4.754944 5.025624 4.190803 2.848896 0.000000 4.651233 6.339655 7.553766 7.749369 6.776222 7.321931 8.707076 9.309262 8.697830 7.311298 6.756547 7.725525 7.523615 6.305218 5.134423 5.420362 6.577391 5.443133 5.166600 6.445599 8.485025 8.788418 9.410709 10.393436 9.396623 8.766932 8.453613 6.407003 4.144886 4.182213 1.394127 2.378803 2.697934 2.272320 3.652960 4.648518 5.894843 6.305845 5.530269 4.191041 1.345384 0.000000 5.112529 6.780779 7.956278 8.136531 7.177159 7.686546 9.026273 9.601486 8.994066 7.649507 7.103666 8.029662 7.822061 6.645550 5.551329 5.833269 6.959213 5.898328 5.652774 6.884054 8.869512 9.151801 9.718258 10.661750 9.666808 9.044719 8.718842 6.730112 4.638575 4.732050 1.082503 2.158139 3.348265 3.770868 5.244308 5.871032 7.210306 7.919509 7.380164 6.087987 3.383338 2.168110 0.000000 3.036180 5.439280 6.322337 6.178764 5.088789 5.387340 6.655060 7.179552 6.621294 5.346542 5.009416 6.067039 6.189921 5.312195 4.098613 3.924746 4.659274 3.991251 4.195354 5.898287 7.319551 7.093954 7.380961 8.216132 7.328707 6.981648 7.174456 5.763618 3.579876 3.656774 2.188575 1.084435 2.065778 3.282945 4.435684 4.456971 5.745083 6.795285 6.706137 5.652141 3.842551 3.393800 2.552094 0.000000 3.092360 5.372686 5.328235 4.454893 3.455696 2.951250 3.659446 3.964063 3.670856 2.966120 3.475524 4.497103 5.365727 5.389134 4.538827 3.529084 2.559139 3.539850 4.545332 6.288685 6.225584 4.846917 4.397947 4.848716 4.413726 4.904016 6.273245 6.303460 4.954390 4.978577 6.820484 5.771547 4.488688 4.460201 3.290570 2.080176 1.082657 2.169881 3.381451 3.835949 5.673254 6.726981 7.834785 6.082741 0.000000 5.131360 6.631813 6.718955 6.178368 5.491566 5.334285 5.927112 6.220265 5.973221 5.385130 5.582744 6.329971 6.885188 6.760249 6.048688 5.443658 5.061440 5.397870 5.978977 7.308485 7.454293 6.563605 6.455900 6.932531 6.529300 6.737540 7.650726 7.442447 6.246063 6.214907 7.919369 7.207769 5.870333 5.245724 3.771411 3.352208 2.154887 1.082553 2.168988 3.380749 6.089858 7.380610 8.999230 7.807559 2.520408 0.000000 5.743214 7.010620 7.548398 7.402454 6.688655 6.899949 7.824464 8.270432 7.882285 6.964613 6.815901 7.605334 7.791038 7.224536 6.399509 6.188786 6.462317 6.101003 6.263714 7.397688 8.299341 8.056079 8.384116 9.118965 8.478726 8.274102 8.582090 7.632824 6.176250 6.082596 7.076667 6.803847 5.607368 4.505799 3.244962 3.791113 3.377150 2.164190 1.084346 2.068036 4.813689 6.154788 8.130837 7.672453 4.309148 2.527447 0.000000 5.731881 7.148539 8.419215 8.710603 7.794396 8.386900 9.774848 10.386291 9.765652 8.376507 7.775131 8.687328 8.389247 7.113788 6.031994 6.429159 7.655197 6.451775 6.064087 7.130456 9.302643 9.763599 10.462106 11.470306 10.447939 9.742846 9.271290 7.090628 4.995617 5.033052 2.163703 3.377486 3.781915 3.242083 4.511252 5.615280 6.808524 7.079580 6.158298 4.818905 2.068135 1.084544 2.522831 4.324507 7.693219 8.134385 6.641113 0.000000 1.846241 4.892033 5.311241 4.729856 3.507663 3.408000 4.545757 4.996031 4.521181 3.376140 3.453583 4.654926 5.233545 4.830298 3.681720 2.848804 2.696041 2.878307 3.719509 5.692607 6.339534 5.454937 5.327707 6.008486 5.292333 5.375263 6.253943 5.632868 3.768880 3.782056 4.218932 2.840636 2.687287 3.974707 4.463537 3.805160 4.795001 6.098751 6.475318 5.790808 5.053773 5.124957 4.772808 2.241003 4.744438 6.948267 7.546673 6.176165 0.000000 2.341707 4.886964 5.059985 4.321794 3.182059 2.918012 3.881264 4.335756 4.022574 3.100099 3.517508 4.693637 5.476451 5.309191 4.284159 3.280856 2.442456 2.930869 3.896853 5.767637 6.036691 4.907484 4.616358 5.292462 4.828410 5.243149 6.456737 6.193557 4.550259 4.201129 5.155008 3.783582 3.570882 4.805056 5.118151 4.271477 5.067408 6.428209 6.972375 6.426537 5.939063 6.060219 5.672247 3.128497 4.815949 7.180070 8.053985 7.113495 0.973425 0.000000 C23H18N7NiO(2+,2) 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 0 448.98579999999987 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;31,38,32,42,37,39,34,35,33,41,36,40;1;49/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:50NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s1s32;s33;s34;s1s35;s36;s37;s38;s35s39;s34;s31s41;s31;s32;s37;s38;s39;s42;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1707502 0.1592608 0.1160426 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= 602 604 607 608 610 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1514.90473348098 -1514.91290024004 -0.008166759060 -1514.90624233436 0.006657905681 -1514.91346409044 -0.007221756085 -1514.91385344621 -0.000389355772 -1514.91386817103 -0.000014724815 -1514.91387009891 -0.000001927876 -1514.91387079032 -0.000000691410 -1514.91387089562 -0.000000105303 -1514.91387092852 -0.000000032900 -1514.91387095376 -0.000000025244 -1514.91387096404 -0.000000010278 -1514.91387096953 -0.000000005492 -1514.91387097034 -0.000000000804 -1514.91387097053 -0.000000000192 -1514.91387097058 -0.000000000056 -1514.91387097057 0.000000000016 -1514.91387097060 -0.000000000033 -1514.91387097058 0.000000000017 -1514.91387097058 0.000000000008 -1514.91387097081 -0.000000000235 -1514.91387097 21 0.7874 1.440999757005e+03 -1.074041449296e+04 4.153034892328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1192311 IEndB= 1192311 NGot= 13421772800 MDV= 13420970976 LenX= 13420970976 LenY= 13420584714 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. 0.7874 alpha 110 111 112 113 114 115 116 117 118 119 120 O O O O O O V V V V V -0.301547 -0.297646 -0.287287 -0.286139 -0.267289 -0.257070 -0.157494 -0.109660 -0.095483 -0.087193 -0.080387 1.935820 1.368559 2.636566 1.428483 4.439192 1.252551 6.211540 1.687814 1.650285 1.510332 1.559864 beta 110 111 112 113 114 115 116 117 118 119 120 O O O O O V V V V V V -0.303191 -0.297493 -0.286244 -0.284848 -0.256997 -0.119873 -0.109323 -0.107168 -0.094422 -0.086929 -0.080038 1.956025 1.370113 1.312985 2.978031 1.255518 7.175879 1.701623 7.467509 1.699552 1.521139 1.558538 1.440999757005D+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 Ni 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 C C N C C N C C C N N C H H H H H H O H 61 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 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 0.00000 0.00454 -0.00069 0.00222 -0.00401 -0.00168 0.00029 0.00054 0.00030 -0.00165 -0.00403 0.00223 -0.00070 0.00458 -0.00126 0.14148 0.03789 0.14095 -0.00131 0.00038 0.00007 0.00062 0.00021 -0.00006 0.00021 0.00062 0.00007 0.00039 0.00153 0.00151 0.00059 -0.00086 0.02577 0.00082 0.00135 0.01063 -0.00037 0.00041 -0.00022 -0.00033 -0.00053 -0.00013 0.00015 -0.00012 -0.00013 0.00002 -0.00009 -0.00012 0.00180 0.00151 -0.00055 5.09875 -0.77831 2.49394 -4.50327 -1.88464 0.32935 0.61221 0.33277 -1.85926 -4.52595 2.51024 -0.78250 5.15313 -1.41764 45.71362 12.24379 45.54121 -1.47505 1.70738 0.32389 2.77737 0.92991 -0.28080 0.91863 2.77903 0.33102 1.72987 6.82538 6.76521 0.66800 -0.96994 8.32689 0.92433 1.51972 3.43567 -0.42092 0.46029 -0.24935 -0.10786 -0.16982 -0.14514 0.65872 -0.53883 -0.56732 0.09711 -0.39106 -0.54279 -1.09351 6.76505 -0.00019 1.81936 -0.27772 0.88990 -1.60688 -0.67249 0.11752 0.21845 0.11874 -0.66343 -1.61497 0.89571 -0.27922 1.83876 -0.50585 16.31176 4.36889 16.25024 -0.52633 0.60924 0.11557 0.99103 0.33182 -0.10020 0.32779 0.99163 0.11812 0.61726 2.43547 2.41399 0.23836 -0.34610 2.97124 0.32982 0.54227 1.22593 -0.15019 0.16424 -0.08897 -0.03849 -0.06060 -0.05179 0.23505 -0.19227 -0.20244 0.03465 -0.13954 -0.19368 -0.39019 2.41394 -0.00018 1.70076 -0.25962 0.83189 -1.50213 -0.62865 0.10986 0.20421 0.11100 -0.62018 -1.50970 0.83732 -0.26102 1.71890 -0.47287 15.24842 4.08409 15.19091 -0.49202 0.56952 0.10804 0.92643 0.31018 -0.09367 0.30642 0.92699 0.11042 0.57702 2.27670 2.25663 0.22282 -0.32354 2.77755 0.30832 0.50692 1.14602 -0.14040 0.15354 -0.08317 -0.03598 -0.05665 -0.04841 0.21972 -0.17973 -0.18924 0.03239 -0.13044 -0.18106 -0.36475 2.25658 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 -0.251923 -0.006488 0.001466 -0.002371 0.018518 0.004727 0.003869 0.004173 0.003909 0.005127 0.019511 -0.002020 0.001586 -0.006435 -0.000185 -0.100576 0.098765 -0.106899 0.000460 -0.000748 -0.000332 0.000897 0.001902 0.001468 0.001979 0.001044 -0.000299 -0.000817 0.000800 0.001130 0.000842 0.002994 0.044038 0.011235 0.001408 -0.013745 -0.003542 -0.002188 -0.000445 -0.007009 0.002852 0.004095 0.001079 -0.001697 -0.003103 -0.001180 -0.000294 0.001281 0.178194 -0.018954 2.222371 0.008937 0.006186 0.004625 0.000690 0.005602 -0.000608 -0.000833 -0.000728 0.005134 0.000153 0.004246 0.006074 0.008885 0.018376 0.204009 -0.049781 0.211006 0.017486 0.002312 0.001281 0.000664 -0.000564 -0.000648 -0.000647 0.000521 0.001253 0.002401 0.004764 0.004330 0.000085 -0.007008 -0.017120 -0.007444 -0.006522 -0.005301 -0.005526 -0.000481 -0.002307 0.001968 0.002092 -0.002866 -0.000860 -0.003231 -0.004189 -0.000912 -0.000658 -0.000647 0.176682 0.001811 -1.970448 -0.002449 -0.007653 -0.002254 -0.019208 -0.010329 -0.003261 -0.003340 -0.003181 -0.010261 -0.019664 -0.002226 -0.007660 -0.002450 -0.018191 -0.103433 -0.048984 -0.104107 -0.017946 -0.001564 -0.000949 -0.001561 -0.001337 -0.000820 -0.001332 -0.001565 -0.000953 -0.001585 -0.005564 -0.005460 -0.000928 0.004014 -0.026918 -0.003790 0.005114 0.019046 0.009068 0.002669 0.002752 0.005040 -0.004943 -0.001230 -0.000220 0.004927 0.007292 0.002092 0.000951 -0.000635 -0.354877 0.017143 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 -0.031843 0.001663 0.001168 0.005529 0.008719 0.005164 0.001846 0.000085 -0.001650 -0.005016 -0.008089 -0.005795 -0.001292 -0.002226 0.010730 -0.116501 0.002372 0.105765 -0.011188 -0.001317 0.000419 0.001986 0.001290 0.000037 -0.001202 -0.001968 -0.000472 0.001232 0.006705 -0.006742 0.000167 0.000663 0.001799 0.000123 -0.000326 -0.000119 0.000054 0.000074 -0.000102 0.000234 0.000252 0.000148 0.000108 0.000347 0.000164 0.000003 -0.000038 0.000036 -0.006768 -0.008354 -0.297897 0.000634 -0.001535 -0.000045 -0.005687 -0.003414 -0.001196 -0.000696 -0.001536 -0.003527 -0.004081 -0.000231 -0.001417 0.000482 -0.002341 -0.005837 -0.006886 -0.001504 -0.002886 -0.000116 -0.000098 -0.000390 -0.000385 -0.000329 -0.000429 -0.000408 -0.000096 -0.000048 -0.000721 -0.001135 -0.002975 -0.009224 -0.018835 0.003125 0.007587 0.004041 -0.001032 -0.000593 0.001793 -0.000968 -0.004938 -0.000547 -0.001430 -0.007141 -0.004910 -0.000035 0.000808 -0.000093 0.112142 0.009253 0.111009 -0.000224 -0.000302 -0.001073 -0.001437 -0.001113 -0.000227 0.000024 0.000326 0.001533 0.001785 0.001109 0.000554 0.000419 -0.001046 0.029203 -0.000077 -0.021432 0.001525 0.000207 -0.000058 -0.000291 -0.000122 -0.000001 0.000122 0.000305 0.000092 -0.000049 -0.000525 0.001192 -0.000000 -0.000796 0.000155 -0.000160 -0.000442 -0.000812 -0.000602 -0.000048 -0.000246 -0.000098 0.000316 -0.000110 -0.000059 -0.000530 -0.000368 -0.000121 -0.000073 -0.000004 0.048778 0.001138 0.1654 -0.0245 0.9859 0.9861 0.0205 -0.1649 -0.0162 0.9995 0.0276 -2.0232 -0.2028 2.2259 96.631 9.685 -106.316 34.48 3.456 -37.936 32.233 3.23 -35.463 1 Ni 61 0.983 -0.1063 -0.1499 0.1505 -0.0025 0.9886 0.1054 0.9943 -0.0135 -0.0068 -0.0024 0.0091 -0.908 -0.316 1.223 -0.324 -0.113 0.436 -0.303 -0.105 0.408 2 C 13 0.1607 0.0079 0.987 0.9575 -0.2441 -0.154 0.2397 0.9697 -0.0468 -0.0079 0.0014 0.0065 -1.061 0.19 0.871 -0.379 0.068 0.311 -0.354 0.063 0.29 3 C 13 0.8608 -0.4865 -0.1494 0.1771 0.0111 0.9841 0.4771 0.8736 -0.0957 -0.0055 -0.0023 0.0078 -0.736 -0.305 1.042 -0.263 -0.109 0.372 -0.246 -0.102 0.347 4 C 13 0.1441 0.008 0.9895 -0.3672 0.929 0.046 0.9189 0.37 -0.1368 -0.02 -0.0028 0.0229 -2.69 -0.379 3.07 -0.96 -0.135 1.095 -0.897 -0.127 1.024 5 C 13 0.2113 -2.0E-4 0.9774 -0.6956 0.7025 0.1505 0.6867 0.7117 -0.1483 -0.0111 3.0E-4 0.0108 -1.485 0.034 1.451 -0.53 0.012 0.518 -0.495 0.011 0.484 6 C 13 0.1685 -0.0308 0.9852 -0.3203 0.9435 0.0843 0.9322 0.3298 -0.1491 -0.0035 -0.0013 0.0047 -0.464 -0.168 0.633 -0.166 -0.06 0.226 -0.155 -0.056 0.211 7 C 13 0.0916 -0.0123 0.9957 -0.0151 0.9998 0.0138 0.9957 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N124 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_32a_31_OH/Ni_32a_31_OH.com auto generated 2 2 Version=ES64L-G09RevE.01 State=2-A HF=-1514.913871 S2=0.787401 S2-1=0. 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