Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 150 C1[X(C24H17MnN4O6)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 495.2180489999997 0 5 AuxInfo=1/1/N:38,39,37,40,35,34,42,36,41,33;22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;1;50,51/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:52MnO1C3O1C3C3C3C3C3C3O1O1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;s1;s50;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/409134/Gau-66539.inp" -scrdir="/localscratch/409134/" chk=Mn_31a_26_OOH_HSb3lyp.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/Mn_31a_26_OOH/Mn_31a_26_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 55 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 14 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 54.9380463 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 14.0030740 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 5 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 0 0 0 2 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 (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= 21321 NPrTT= 119506 LenC2= 16370 LenP2D= 50950. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 630 RedAO= T EigKep= 4.32D-05 NBF= 630 NBsUse= 630 1.00D-06 EigRej= -1.00D+00 NBFU= 630 (5D, 7F) 14 15 16 27 28 29 30 31 32 43 44 45 46 47 48 49 52 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 34 35 36 37 38 39 40 41 42 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 11 12 50 51 6-31+g(d) 13 17 26 33 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 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 7 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 7 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 6 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 1 No pseudopotential on this center. 50 8 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 488 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 52 52 52 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 C24H17MnN4O6(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 0 495.2180489999997 AuxInfo=1/1/N:38,39,37,40,35,34,42,36,41,33;22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;1;50,51/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;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:52MnO1C3O1C3C3C3C3C3C3O1O1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s42;s1;s50;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1350810 0.0927240 0.0723736 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= 634 641 642 642 649 MxSgAt= 52 MxSgA2= 52. 1 open 1 1 1 -1699.20969980382 -1699.21766924326 -0.007969439440 -1699.21396598093 0.003703262330 -1699.21865541964 -0.004689438706 -1699.21883981402 -0.000184394383 -1699.21884974582 -0.000009931802 -1699.21885151097 -0.000001765141 -1699.21885259784 -0.000001086879 -1699.21885304853 -0.000000450687 -1699.21885320064 -0.000000152108 -1699.21885323140 -0.000000030764 -1699.21885323513 -0.000000003728 -1699.21885323609 -0.000000000955 -1699.21885323627 -0.000000000182 -1699.21885323630 -0.000000000029 -1699.21885323638 -0.000000000085 -1699.21885323638 0.000000000001 -1699.21885324 17 6.0939 1.639960855164e+03 -1.173717035740e+04 4.507631385535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1380339 IEndB= 1380339 NGot= 13421772800 MDV= 13420844916 LenX= 13420844916 LenY= 13420396686 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. 6.0939 alpha 120 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O O O O O V V V V V -0.286506 -0.282646 -0.279533 -0.275909 -0.274241 -0.263322 -0.252420 -0.247499 -0.238954 -0.120983 -0.093580 -0.072179 -0.068318 -0.064033 1.600650 1.419713 2.338121 2.565179 1.355565 2.990801 1.242068 3.838890 1.222679 5.240266 1.692075 1.718286 1.553613 1.571899 beta 120 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O V V V V V V V V V -0.276603 -0.274618 -0.268849 -0.252373 -0.238991 -0.102026 -0.086769 -0.077824 -0.068122 -0.062285 -0.059116 -0.052996 -0.044908 -0.033843 2.257300 1.479356 2.499626 1.232334 1.215053 2.504709 2.771473 3.740408 2.030271 3.616487 3.673445 2.807767 1.991576 2.381872 1.639960855164D+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 Mn O C O C C C C C C O O N H H H N C C C C C C C C N 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 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 14 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 0.00002 0.00307 -0.00213 0.06066 -0.00157 -0.00129 0.00134 -0.00089 -0.00193 -0.00308 0.07216 0.00404 0.03335 0.00028 -0.00015 0.00018 -0.01410 0.00065 -0.00046 0.00076 -0.00046 0.00056 -0.00030 0.00047 0.00036 0.00645 0.00010 -0.00011 0.00004 -0.00006 0.00002 -0.00004 -0.03692 0.00301 -0.00131 0.00119 -0.00074 0.00094 -0.00068 0.00077 -0.00196 0.00292 -0.00030 -0.00005 0.00006 -0.00010 0.00002 -0.00008 -0.00063 0.01862 0.00015 0.00092 0.00500 -0.46541 -0.59766 -9.19260 -0.44254 -0.36343 0.37524 -0.25028 -0.54263 -0.86463 -10.93630 -0.61234 2.69406 0.31638 -0.17040 0.20175 -1.13856 0.18189 -0.13060 0.21366 -0.12863 0.15669 -0.08349 0.13245 0.10162 0.52107 0.11571 -0.12497 0.04073 -0.06705 0.02207 -0.04542 -2.98212 0.84616 -0.36917 0.33378 -0.20798 0.26365 -0.19005 0.21505 -0.55041 0.82074 -0.33304 -0.05825 0.06184 -0.11256 0.02033 -0.09284 -0.70261 -2.82210 -0.02294 1.03022 0.00178 -0.16607 -0.21326 -3.28015 -0.15791 -0.12968 0.13389 -0.08930 -0.19363 -0.30852 -3.90234 -0.21850 0.96131 0.11289 -0.06080 0.07199 -0.40627 0.06490 -0.04660 0.07624 -0.04590 0.05591 -0.02979 0.04726 0.03626 0.18593 0.04129 -0.04459 0.01453 -0.02393 0.00788 -0.01621 -1.06410 0.30193 -0.13173 0.11910 -0.07421 0.09408 -0.06781 0.07674 -0.19640 0.29286 -0.11884 -0.02079 0.02207 -0.04016 0.00725 -0.03313 -0.25071 -1.00700 -0.00818 0.36761 0.00167 -0.15524 -0.19936 -3.06632 -0.14761 -0.12123 0.12517 -0.08348 -0.18100 -0.28841 -3.64796 -0.20426 0.89864 0.10553 -0.05684 0.06730 -0.37978 0.06067 -0.04356 0.07127 -0.04291 0.05227 -0.02785 0.04418 0.03390 0.17381 0.03860 -0.04168 0.01359 -0.02237 0.00736 -0.01515 -0.99473 0.28225 -0.12314 0.11134 -0.06938 0.08795 -0.06339 0.07173 -0.18360 0.27377 -0.11109 -0.01943 0.02063 -0.03755 0.00678 -0.03097 -0.23437 -0.94135 -0.00765 0.34364 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 0.093102 0.014177 0.015104 -0.121071 0.026606 0.012464 0.007862 0.011920 0.025312 0.013342 -0.153655 0.012195 0.133506 0.006537 0.005744 0.006032 0.073390 0.016366 0.008995 0.006878 0.005053 0.001496 0.004542 0.005748 0.014136 0.035846 -0.002554 0.003407 0.002754 0.002357 0.002540 0.005627 -0.026620 -0.016674 -0.009015 -0.001172 -0.004302 0.002368 -0.003338 0.000822 -0.006384 -0.006054 -0.017433 -0.004135 -0.001793 -0.001107 -0.001050 -0.002028 -0.010524 0.453062 0.044195 -0.027127 -1.342819 -0.004950 -0.026241 -0.104452 -0.019361 -0.008461 -0.000792 -0.008410 -0.019891 -0.027951 -0.130999 -0.001572 -0.068674 -0.004194 -0.002730 -0.004350 -0.041195 -0.009879 -0.008051 -0.001380 -0.003814 0.001686 -0.003226 -0.001722 -0.006955 -0.008822 -0.015072 -0.003120 -0.001491 -0.001033 -0.001434 -0.004009 0.042120 0.024625 0.011453 0.006357 0.005898 0.000267 0.004632 0.002922 0.011410 0.026122 0.005652 0.005151 0.003153 0.002480 0.002198 0.003868 0.018101 -0.450552 -0.087018 0.031932 1.249716 -0.009227 0.011136 0.225523 -0.007245 -0.004003 -0.007070 -0.003510 -0.005420 0.014609 0.284654 -0.010623 -0.064832 -0.002343 -0.003014 -0.001682 -0.032195 -0.006488 -0.000944 -0.005498 -0.001240 -0.003182 -0.001316 -0.004026 -0.007180 -0.027024 0.017626 -0.000288 -0.001263 -0.001325 -0.001106 -0.001618 -0.015500 -0.007951 -0.002437 -0.005185 -0.001597 -0.002635 -0.001294 -0.003745 -0.005026 -0.020068 0.011781 -0.001016 -0.001360 -0.001373 -0.001147 -0.001840 -0.007578 -0.002510 0.042823 -0.004805 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 0.179517 -0.000598 0.005788 0.007899 0.005610 0.003033 0.001299 0.001914 0.003314 0.004888 -0.006371 0.003932 0.024733 0.001670 0.001089 0.001154 0.025681 0.012304 0.004492 0.001998 0.001894 -0.000016 0.000840 0.000116 0.003835 0.006210 0.010752 0.002778 0.001125 0.000589 0.000306 0.000023 -0.012309 0.006874 0.000855 0.000289 -0.001364 0.000627 -0.001972 -0.001537 -0.004526 -0.010897 0.013121 0.001499 -0.000150 -0.000513 -0.001036 -0.003188 -0.019200 -0.001964 -0.082833 -0.006321 -0.231957 0.012114 0.027950 0.089590 0.020840 0.005111 -0.000479 -0.006091 -0.021953 -0.028237 -0.074274 -0.016010 -0.004822 0.004226 -0.000301 -0.004843 0.014072 0.023612 0.007199 0.003331 0.001054 0.000411 -0.001005 -0.002632 -0.001811 -0.015101 0.025991 0.005332 0.001391 0.000192 -0.000986 -0.004527 -0.009205 0.000302 -0.003611 0.004156 -0.002072 0.004213 -0.002113 0.002851 -0.002121 0.007601 -0.013990 -0.000864 0.000001 0.000230 -0.000252 -0.001531 -0.010812 0.218659 -0.041179 -0.004991 0.381974 0.000294 0.006051 0.042543 0.002773 0.000956 -0.000378 -0.000414 -0.001528 -0.001324 0.018606 -0.001690 0.000074 0.000679 -0.000042 -0.000537 0.008409 0.007330 0.003566 -0.001344 0.001165 -0.001653 0.000522 -0.001142 0.000099 -0.002442 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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) GINC-N219 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_31a_26_OOH/Mn_31a_26_OOH.com auto generated 0 5 Version=ES64L-G09RevE.01 State=5-A HF=-1699.2188532 S2=6.093935 S2-1=0. 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