Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 153 C1[X(C25H18N3NiO6)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 496.9773999999997 0 2 AuxInfo=1/1/N:22,23,21,24,19,18,26,20,25,17;39,40,38,41,36,35,43,37,42,34;7,6,8,5,9,3,10,13,2,4,11,12;1;51,52/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;(1,2)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:53NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s43;s1;s51;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408671/Gau-10718.inp" -scrdir="/localscratch/408671/" chk=Ni_31a_28_OOH_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_31a_28_OOH/Ni_31a_28_OOH.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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 58 16 12 16 12 12 12 12 12 12 16 16 14 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 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 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 2 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 (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= 21736 NPrTT= 121467 LenC2= 16896 LenP2D= 52545. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 631 RedAO= T EigKep= 3.08D-04 NBF= 631 NBsUse= 631 1.00D-06 EigRej= -1.00D+00 NBFU= 631 (5D, 7F) 14 15 16 27 28 29 30 31 32 33 44 45 46 47 48 49 50 53 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 26 35 36 37 38 39 40 41 42 43 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 2 4 11 12 51 52 6-31+g(d) 13 17 34 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 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 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 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 7 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 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 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 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 492 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 53 53 53 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 C25H18N3NiO6(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 0 496.9773999999997 AuxInfo=1/1/N:22,23,21,24,19,18,26,20,25,17;39,40,38,41,36,35,43,37,42,34;7,6,8,5,9,3,10,13,2,4,11,12;1;51,52/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;(1,2)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:53NiO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s26;s1;s34;s35;s36;s37;s38;s39;s40;s37s41;s34s42;s35;s36;s38;s39;s40;s41;s43;s1;s51;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1353363 0.0971499 0.0733750 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= 636 640 640 641 645 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -1748.51571095087 -1748.52030884735 -0.004597896480 -1748.51864811070 0.001660736651 -1748.51758588599 0.001062224715 -1748.52500423657 -0.007418350580 -1748.52543868263 -0.000434446058 -1748.52545072045 -0.000012037821 -1748.52546135171 -0.000010631262 -1748.52546922015 -0.000007868444 -1748.52547712689 -0.000007906737 -1748.52547999466 -0.000002867770 -1748.52548042114 -0.000000426484 -1748.52548051770 -0.000000096557 -1748.52548052856 -0.000000010856 -1748.52548053427 -0.000000005716 -1748.52548053553 -0.000000001261 -1748.52548053600 -0.000000000470 -1748.52548053620 -0.000000000196 -1748.52548053627 -0.000000000066 -1748.52548053628 -0.000000000014 -1748.52548053716 -0.000000000878 -1748.52548053716 -0.000000000001 -1748.52548053714 0.000000000015 -1748.52548054 23 1.0133 1.673485632923e+03 -1.219528199472e+04 4.720671476220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1384407 IEndB= 1384407 NGot= 13421772800 MDV= 13420842188 LenX= 13420842188 LenY= 13420392618 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. 1.0133 alpha 123 124 125 126 127 128 129 130 131 132 133 O O O O O O V V V V V -0.276801 -0.273860 -0.271332 -0.252370 -0.238442 -0.237689 -0.152801 -0.075379 -0.070913 -0.067978 -0.063613 1.604844 2.725689 1.597013 3.969089 1.220001 1.237168 5.020864 1.802455 1.489281 1.562089 1.525404 beta 123 124 125 126 127 128 129 130 131 132 133 O O O O O V V V V V V -0.277201 -0.275609 -0.270973 -0.238445 -0.237706 -0.093352 -0.083148 -0.074645 -0.070748 -0.067634 -0.063416 2.391420 1.449601 1.459789 1.222481 1.235032 7.786973 7.464680 1.886273 1.494673 1.659897 1.540509 1.673485632923D+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 Ni O C O C C C C C C O O N 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 17 13 17 13 13 13 13 13 13 17 17 14 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 0.00323 -0.00256 0.07192 -0.00275 -0.00030 0.00094 -0.00018 -0.00270 -0.00310 0.07028 0.00322 0.04857 0.00020 -0.00008 0.00018 0.02071 -0.00075 0.00055 -0.00000 0.00003 -0.00008 0.00007 0.00000 0.00093 0.00010 0.00019 -0.00012 -0.00000 0.00001 -0.00001 0.00001 0.00016 0.04796 -0.00028 0.00122 -0.00026 0.00014 -0.00020 0.00020 -0.00001 0.00138 -0.00056 0.00039 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00037 -0.00084 -0.02839 0.00197 -0.00066 -1.95530 -2.88345 -43.59988 -3.08926 -0.33610 1.06077 -0.20698 -3.03690 -3.48462 -42.60175 -1.94998 15.69393 0.89215 -0.36401 0.82592 6.69253 -0.83847 0.61401 -0.00028 0.02822 -0.08958 0.08208 0.00395 1.04533 0.11467 0.82709 -0.52103 -0.01950 0.02620 -0.06599 0.03762 0.71989 15.49723 -0.31630 1.37275 -0.29352 0.16166 -0.22586 0.22392 -0.01437 1.55455 -0.63515 1.73449 0.09628 -0.06192 0.08117 -0.03960 0.08664 1.67550 0.51056 17.21220 8.79686 -0.00024 -0.69770 -1.02889 -15.55752 -1.10233 -0.11993 0.37851 -0.07385 -1.08364 -1.24340 -15.20136 -0.69580 5.59998 0.31834 -0.12989 0.29471 2.38806 -0.29919 0.21909 -0.00010 0.01007 -0.03196 0.02929 0.00141 0.37300 0.04092 0.29513 -0.18592 -0.00696 0.00935 -0.02355 0.01342 0.25688 5.52980 -0.11286 0.48983 -0.10474 0.05768 -0.08059 0.07990 -0.00513 0.55470 -0.22664 0.61891 0.03436 -0.02209 0.02896 -0.01413 0.03092 0.59786 0.18218 6.14174 3.13894 -0.00022 -0.65222 -0.96182 -14.54336 -1.03047 -0.11211 0.35383 -0.06904 -1.01300 -1.16234 -14.21041 -0.65044 5.23493 0.29759 -0.12142 0.27550 2.23239 -0.27968 0.20481 -0.00009 0.00941 -0.02988 0.02738 0.00132 0.34868 0.03825 0.27589 -0.17380 -0.00650 0.00874 -0.02201 0.01255 0.24013 5.16932 -0.10551 0.45790 -0.09791 0.05392 -0.07534 0.07469 -0.00479 0.51854 -0.21186 0.57856 0.03212 -0.02065 0.02708 -0.01321 0.02890 0.55889 0.17030 5.74137 2.93432 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 -0.337417 0.030061 0.008154 -0.137451 0.007819 0.001604 0.002785 0.002006 0.003256 0.006329 -0.179958 0.033191 0.061155 0.001567 0.001050 0.000925 0.036007 0.005206 0.001446 0.002919 0.000898 0.001107 0.000728 0.002131 0.003577 0.012227 -0.002268 0.000873 0.000700 0.000513 0.000662 0.001625 0.010256 -0.032932 -0.008103 -0.002378 -0.001885 -0.000286 -0.000746 -0.000033 -0.000362 -0.001030 -0.003002 -0.006045 -0.001481 -0.000527 -0.000187 -0.000068 0.000073 0.001208 0.489423 0.223123 -0.007302 -1.021806 -0.013378 -0.010866 -0.165283 -0.010096 -0.000267 -0.002099 -0.001632 -0.008353 -0.011917 -0.150867 -0.022938 -0.016235 -0.000762 -0.000422 -0.000636 -0.017110 -0.003472 -0.000400 -0.001661 -0.000413 -0.000703 -0.000356 -0.001080 -0.002045 -0.008492 0.000456 -0.000493 -0.000348 -0.000272 -0.000361 -0.000946 -0.006947 0.071396 0.009114 0.004042 0.003459 0.000834 0.001300 0.000543 0.001460 0.003513 0.008057 0.003418 0.001745 0.000916 0.000456 0.000436 0.000679 0.001886 -0.904503 -0.471963 0.010759 1.359222 -0.016682 0.002712 0.302735 0.002277 -0.001337 -0.000686 -0.000374 0.005096 0.005588 0.330826 -0.010253 -0.044920 -0.000805 -0.000628 -0.000289 -0.018898 -0.001735 -0.001046 -0.001257 -0.000485 -0.000404 -0.000372 -0.001052 -0.001532 -0.003735 0.001812 -0.000380 -0.000352 -0.000241 -0.000301 -0.000678 -0.003309 -0.038464 -0.001011 -0.001664 -0.001574 -0.000548 -0.000554 -0.000510 -0.001098 -0.002484 -0.005055 0.002627 -0.000264 -0.000389 -0.000269 -0.000367 -0.000751 -0.003094 0.415080 0.248840 -0.003457 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 -0.277057 -0.031228 -0.012659 0.005577 -0.007327 -0.002313 -0.003847 -0.001298 -0.007327 -0.009949 0.008241 -0.021252 -0.049304 -0.001599 -0.001052 -0.001504 -0.018217 -0.006508 -0.002076 -0.001258 -0.000295 -0.000352 -0.000000 0.000424 0.000006 -0.000793 -0.006564 -0.001464 -0.000444 -0.000118 0.000053 0.000565 0.005130 0.030162 0.000002 -0.000105 0.001739 0.000201 0.000978 0.000424 0.001988 0.002746 0.010321 -0.004687 -0.000318 0.000212 0.000294 0.000534 0.001478 0.008360 -0.361725 -0.185231 0.010683 -0.368790 -0.006208 -0.007698 -0.149046 -0.007163 -0.001639 0.000272 0.002238 0.006276 0.007087 -0.014134 0.018200 0.012608 -0.001028 0.000189 0.001349 0.003898 0.005185 0.000949 0.000560 0.000427 -0.000072 -0.000183 -0.000399 -0.000091 -0.004679 0.006063 0.001322 0.000342 0.000023 -0.000178 -0.000754 -0.005814 0.012637 -0.002824 0.001009 -0.000826 0.000677 -0.000931 0.000361 -0.001328 0.000562 -0.006505 -0.004260 -0.000186 0.000076 -0.000032 -0.000114 -0.000653 -0.004801 0.129761 0.076053 0.020309 -0.280149 0.001487 0.002050 0.004688 0.001172 0.000714 -0.000693 -0.001189 -0.005208 -0.007494 -0.081951 -0.007437 -0.005547 0.000470 -0.000152 -0.001010 0.001198 -0.004298 -0.000369 -0.000678 0.000103 -0.000448 0.000196 -0.000711 0.000137 -0.002677 -0.007997 -0.000807 -0.000133 -0.000031 -0.000016 -0.000262 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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) GINC-N275 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_31a_28_OOH/Ni_31a_28_OOH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1748.5254805 S2=1.013318 S2-1=0. 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