Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 195 C1[X(C33H26N5NiO2)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 557.0787999999999 2 2 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;66,65/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;2.1/rA:67NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHO1OH/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;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;;s65;s66;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/417723/Gau-17720.inp" -scrdir="/localscratch/417723/" chk=Ni_31a_4_OOH_LSm06l.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_31a_4_OOH/Ni_31a_4_OOH.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 65 66 67 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 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 16 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 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 15.9949146 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 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 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 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= 32385 NPrTT= 178123 LenC2= 24406 LenP2D= 72888. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 747 RedAO= T EigKep= 2.19D-04 NBF= 747 NBsUse= 747 1.00D-06 EigRej= -1.00D+00 NBFU= 747 (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 67 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 3.1300000000e+00 1.0000000000e+00 65 66 6-31+g(d) 16 17 18 31 48 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 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. 65 8 No pseudopotential on this center. 66 8 No pseudopotential on this center. 67 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 596 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 67 67 67 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C33H26N5NiO2(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557.0787999999999 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;66,65/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;2.1/rA:67NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHO1OH/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;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;;s65;s66;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1006444 0.0718733 0.0665480 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= 746 752 752 756 756 MxSgAt= 67 MxSgA2= 67. 1 open 1 1 1 -1866.31953829762 -1866.32465304086 -0.005114743242 -1866.33755711512 -0.012904074253 -1866.33862057269 -0.001063457567 -1866.33922020950 -0.000599636813 -1866.33950047592 -0.000280266418 -1866.33951359207 -0.000013116151 -1866.33952384486 -0.000010252797 -1866.33952524405 -0.000001399189 -1866.33952558085 -0.000000336794 -1866.33952563078 -0.000000049931 -1866.33952563871 -0.000000007935 -1866.33952564114 -0.000000002430 -1866.33952564203 -0.000000000885 -1866.33952564221 -0.000000000185 -1866.33952564233 -0.000000000117 -1866.33952564236 -0.000000000029 -1866.33952564 17 1.5635 1.791636043706e+03 -1.442544394196e+04 5.699992332855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1925301 IEndB= 1925301 NGot= 13421772800 MDV= 13420479780 LenX= 13420479780 LenY= 13419851724 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. 1.5635 alpha 141 142 143 144 145 146 147 148 149 150 151 O O O O O O V V V V V -0.253055 -0.234745 -0.227572 -0.221890 -0.219947 -0.214334 -0.183602 -0.110352 -0.100988 -0.092556 -0.089959 1.570951 1.314940 4.601959 1.258081 1.543469 4.997743 3.328422 1.660777 1.480412 1.485841 1.515132 beta 141 142 143 144 145 146 147 148 149 150 151 O O O O O V V V V V V -0.244886 -0.243065 -0.234099 -0.221426 -0.219364 -0.129130 -0.114255 -0.107722 -0.100348 -0.091954 -0.089299 5.908110 5.814465 1.541430 1.415546 1.302364 7.653131 7.131275 2.642872 1.513799 1.520713 1.534162 1.791636043706D+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 65 66 67 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 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 O 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 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 17 17 1 0.00000 0.00353 -0.00079 0.00190 -0.00262 -0.00169 0.00136 -0.00014 0.00141 -0.00156 -0.00304 0.00199 -0.00085 0.00362 -0.00268 0.10473 0.05936 0.10444 -0.00239 0.00032 0.00012 0.00060 0.00033 0.00000 0.00037 0.00060 0.00012 0.00031 0.00137 0.00140 0.07623 -0.00185 0.00235 -0.00075 0.00031 -0.00052 0.00050 0.00002 0.00192 -0.00397 0.00082 0.00010 -0.00006 0.00005 0.00002 0.00004 0.00041 0.10279 -0.00131 0.00312 -0.00093 0.00049 -0.00060 0.00055 -0.00012 0.00336 -0.00307 0.00087 0.00031 -0.00004 0.00006 0.00003 0.00005 0.00113 -0.10077 -0.05534 0.00847 -0.00031 3.96942 -0.88761 2.13765 -2.94458 -1.90171 1.52400 -0.16289 1.58017 -1.75157 -3.41642 2.23589 -0.95039 4.06896 -3.01380 33.83807 19.17942 33.74633 -2.68121 1.44150 0.55503 2.67468 1.48769 0.01554 1.64085 2.69678 0.53022 1.37967 6.10348 6.27391 24.62881 -2.07454 2.64420 -0.84863 0.35179 -0.58091 0.56326 0.02246 2.15379 -4.45774 3.66173 0.45753 -0.25298 0.23576 0.09201 0.17593 1.84882 33.21161 -1.47068 3.50976 -1.05073 0.54787 -0.67114 0.61783 -0.13060 3.77522 -3.45058 3.90152 1.40386 -0.18079 0.28779 0.13365 0.23586 5.06166 61.08555 33.54392 37.84036 -0.00011 1.41639 -0.31672 0.76277 -1.05070 -0.67858 0.54380 -0.05812 0.56384 -0.62501 -1.21906 0.79782 -0.33912 1.45190 -1.07540 12.07426 6.84369 12.04153 -0.95672 0.51436 0.19805 0.95439 0.53085 0.00554 0.58549 0.96228 0.18920 0.49230 2.17787 2.23869 8.78817 -0.74025 0.94352 -0.30281 0.12553 -0.20728 0.20099 0.00801 0.76853 -1.59063 1.30660 0.16326 -0.09027 0.08412 0.03283 0.06278 0.65971 11.85073 -0.52477 1.25237 -0.37493 0.19549 -0.23948 0.22046 -0.04660 1.34709 -1.23125 1.39216 0.50093 -0.06451 0.10269 0.04769 0.08416 1.80613 21.79684 11.96930 13.50238 -0.00010 1.32406 -0.29607 0.71304 -0.98221 -0.63434 0.50835 -0.05433 0.52709 -0.58426 -1.13959 0.74581 -0.31702 1.35726 -1.00530 11.28716 6.39757 11.25657 -0.89435 0.48083 0.18514 0.89218 0.49624 0.00518 0.54733 0.89955 0.17686 0.46021 2.03590 2.09275 8.21529 -0.69199 0.88201 -0.28307 0.11734 -0.19377 0.18788 0.00749 0.71843 -1.48694 1.22142 0.15262 -0.08439 0.07864 0.03069 0.05868 0.61670 11.07820 -0.49057 1.17073 -0.35049 0.18275 -0.22387 0.20609 -0.04356 1.25928 -1.15099 1.30141 0.46828 -0.06030 0.09600 0.04458 0.07867 1.68839 20.37595 11.18905 12.62219 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 65 66 67 -0.120010 -0.004699 -0.001315 -0.003790 0.002894 0.001884 0.001654 0.001185 0.003158 0.005738 0.002815 -0.001946 -0.001415 -0.004168 -0.007653 -0.058400 0.049421 -0.093432 -0.003571 -0.000620 -0.000673 -0.000700 0.000182 0.000505 0.000612 -0.000238 -0.000635 -0.001294 -0.003306 0.001447 0.095189 0.003263 0.002222 0.004967 0.000227 0.002296 0.000642 0.003944 0.005804 0.025599 -0.004839 0.000230 0.000699 0.000484 0.000706 0.001465 0.013781 -0.030664 -0.009887 -0.003476 -0.000257 -0.000420 0.000454 0.000350 0.001562 0.000500 0.011101 -0.007393 -0.001799 -0.000431 0.000072 0.000430 0.001418 0.008479 -1.747488 -0.945124 0.022726 -0.213593 -0.003631 -0.004485 -0.001883 -0.009369 -0.008804 0.000028 -0.001601 -0.000865 -0.009703 -0.007567 -0.001882 -0.004666 -0.003841 -0.014440 -0.079778 0.021606 -0.067784 -0.013798 -0.001671 -0.000679 -0.000409 0.000217 0.000026 0.000033 -0.000418 -0.000676 -0.001744 -0.007705 -0.007168 -0.039132 0.006112 -0.001764 -0.001476 -0.000883 -0.000009 -0.001116 -0.001057 -0.004210 -0.012966 0.008530 0.000780 -0.000279 -0.000259 -0.000447 -0.000749 -0.010006 0.106677 0.012067 0.006034 0.003077 0.000764 0.000935 0.000135 0.000384 0.004028 0.000713 0.006260 0.002165 0.000899 0.000222 0.000032 -0.000402 -0.003795 1.223130 0.589098 -0.055043 0.333604 0.008331 0.005800 0.005673 0.006475 0.006921 -0.001681 0.000416 -0.002293 0.003965 0.004752 0.003828 0.006081 0.008010 0.022093 0.138178 -0.071027 0.161216 0.017370 0.002292 0.001352 0.001108 -0.000398 -0.000532 -0.000645 0.000656 0.001311 0.003038 0.011011 0.005721 -0.056056 -0.009376 -0.000458 -0.003491 0.000656 -0.002287 0.000474 -0.002888 -0.001594 -0.012633 -0.003691 -0.001010 -0.000419 -0.000224 -0.000259 -0.000717 -0.003776 -0.076014 -0.002180 -0.002558 -0.002820 -0.000345 -0.001389 -0.000486 -0.001946 -0.004529 -0.011814 0.001133 -0.000366 -0.000468 -0.000294 -0.000461 -0.001016 -0.004684 0.524358 0.356026 0.032317 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 65 66 67 0.095538 -0.001091 0.003874 0.000919 0.015525 0.012857 0.005081 0.006502 0.004834 0.013317 0.020487 0.001336 0.004948 -0.000715 0.008001 0.011704 0.111867 -0.001234 0.006892 0.000192 0.000291 0.001389 0.002100 0.001362 0.002324 0.001853 0.000564 0.000454 0.002943 0.002377 0.083993 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N285 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_4_OOH/Ni_31a_4_OOH.com auto generated 2 2 Version=ES64L-G09RevE.01 State=2-A HF=-1866.3395256 S2=1.563458 S2-1=0. 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