Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 153 C1[X(C25H20MnN4O3)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 459.2305489999997 1 5 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,33,27,32,24;44,43,45,42,46,41;1;52/E:(14,15);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:53MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2NHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s33;s1;s41;s42;s43;s44;s41s45;s42;s43;s44;s45;s46;s1;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423241/Gau-90454.inp" -scrdir="/localscratch/423241/" chk=Mn_31a_23_OH_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 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=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Mn_31a_23_OH/Mn_31a_23_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 51 52 53 55 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 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 1 1 1 1 1 16 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 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 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 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= 20910 NPrTT= 114654 LenC2= 16471 LenP2D= 50821. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 605 RedAO= T EigKep= 1.98D-04 NBF= 605 NBsUse= 605 1.00D-06 EigRej= -1.00D+00 NBFU= 605 (5D, 7F) 17 18 19 20 21 22 23 34 35 36 37 38 39 40 47 48 49 50 51 53 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 30 31 32 33 42 43 44 45 46 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 52 6-31+g(d) 15 16 24 41 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 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 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 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 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 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. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 7 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 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 1 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 1 478 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 53 53 53 1.00e+00 60 F C25H20MnN4O3(1+,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 0 459.2305489999997 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;29,30,28,31,26,25,33,27,32,24;44,43,45,42,46,41;1;52/E:(14,15);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:53MnO1C3O1C3C3C3C3C3C3C3C3C3C3N2NHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s28;s29;s30;s27s31;s24s32;s25;s26;s28;s29;s30;s31;s33;s1;s41;s42;s43;s44;s41s45;s42;s43;s44;s45;s46;s1;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1972099 0.0926121 0.0836865 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= 617 617 617 617 617 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -1513.30515850915 -1513.30505912137 0.000099387785 -1513.32295306301 -0.017893941639 -1513.32877605593 -0.005822992917 -1513.33246251639 -0.003686460464 -1513.33262334098 -0.000160824588 -1513.33268221355 -0.000058872572 -1513.33268875353 -0.000006539983 -1513.33269051353 -0.000001759995 -1513.33269068850 -0.000000174972 -1513.33269075261 -0.000000064108 -1513.33269076944 -0.000000016837 -1513.33269077404 -0.000000004600 -1513.33269077476 -0.000000000718 -1513.33269077506 -0.000000000294 -1513.33269077516 -0.000000000106 -1513.33269077520 -0.000000000039 -1513.33269077523 -0.000000000031 -1513.33269078 18 6.0618 1.455652150457e+03 -1.058551417944e+04 4.068530191134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1272881 IEndB= 1272881 NGot= 13421772800 MDV= 13420916950 LenX= 13420916950 LenY= 13420504144 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. 6.0618 alpha 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O O O O O V V V V V -0.386664 -0.364056 -0.355535 -0.352862 -0.347582 -0.328964 -0.322775 -0.319091 -0.291555 -0.223967 -0.201225 -0.184810 -0.180649 -0.175284 2.099000 1.382153 1.772655 2.909957 3.272641 1.278920 2.553329 3.075286 3.019065 5.242537 1.655450 1.576647 1.501848 1.470396 beta 112 113 114 115 116 117 118 119 120 121 122 123 124 125 O O O O O V V V V V V V V V -0.354974 -0.338331 -0.329161 -0.321453 -0.298686 -0.209545 -0.194700 -0.192110 -0.180914 -0.175054 -0.170115 -0.161055 -0.158593 -0.157006 1.326436 2.416671 1.224352 2.303239 2.420927 2.337452 2.246882 2.940077 4.010771 1.482137 3.537451 2.671345 2.741245 2.218486 1.455652150457D+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 Mn O C O C C C C C C C C C C N N 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 H H H H H O H 55 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 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 1 1 1 1 1 17 1 0.00002 0.00505 -0.00359 0.06786 -0.00338 -0.00179 0.00134 -0.00043 -0.00200 -0.00319 0.00076 0.00018 0.00246 0.00092 0.06390 0.02830 0.00026 -0.00015 0.00022 0.00029 -0.00002 0.00020 0.00076 -0.01560 0.00328 0.00009 0.00100 -0.00063 0.00092 -0.00067 0.00075 -0.00135 0.00286 0.00011 0.00001 0.00005 -0.00010 0.00002 -0.00008 -0.00029 -0.03260 0.00421 -0.00151 0.00209 -0.00196 0.00297 -0.00035 -0.00009 -0.00024 0.00004 -0.00054 0.03186 0.00672 0.00686 -0.76501 -1.00920 -10.28474 -0.95098 -0.50441 0.37674 -0.11986 -0.56097 -0.89518 0.21462 0.05095 0.69142 0.25838 5.16124 2.28599 0.29562 -0.16376 0.24616 0.32100 -0.02412 0.22850 0.85374 -1.26000 0.92256 0.02446 0.28184 -0.17758 0.25829 -0.18719 0.21090 -0.38066 0.80332 0.12105 0.01044 0.05493 -0.11041 0.01795 -0.09116 -0.32287 -2.63370 1.18273 -0.42410 0.58720 -0.55127 0.83491 -0.38812 -0.10480 -0.26295 0.04192 -0.59796 -4.82889 7.51106 0.00245 -0.27297 -0.36011 -3.66985 -0.33933 -0.17999 0.13443 -0.04277 -0.20017 -0.31942 0.07658 0.01818 0.24672 0.09220 1.84166 0.81570 0.10549 -0.05843 0.08784 0.11454 -0.00861 0.08154 0.30463 -0.44960 0.32919 0.00873 0.10057 -0.06336 0.09216 -0.06679 0.07526 -0.13583 0.28665 0.04320 0.00373 0.01960 -0.03940 0.00640 -0.03253 -0.11521 -0.93977 0.42203 -0.15133 0.20953 -0.19671 0.29791 -0.13849 -0.03740 -0.09383 0.01496 -0.21337 -1.72307 2.68013 0.00229 -0.25518 -0.33663 -3.43062 -0.31721 -0.16825 0.12567 -0.03998 -0.18712 -0.29860 0.07159 0.01700 0.23063 0.08619 1.72160 0.76252 0.09861 -0.05462 0.08211 0.10707 -0.00805 0.07622 0.28478 -0.42029 0.30773 0.00816 0.09401 -0.05923 0.08616 -0.06244 0.07035 -0.12697 0.26796 0.04038 0.00348 0.01832 -0.03683 0.00599 -0.03041 -0.10770 -0.87851 0.39451 -0.14147 0.19587 -0.18388 0.27849 -0.12946 -0.03496 -0.08771 0.01398 -0.19946 -1.61074 2.50542 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 0.139429 0.017063 0.000427 -0.199832 0.009042 0.005990 0.007010 0.013092 0.033752 0.027892 0.006333 0.001153 -0.003055 -0.013175 0.017531 0.109169 0.002595 0.004569 0.007998 0.005626 0.000602 -0.003014 -0.016574 0.068682 0.022141 0.011983 0.006710 0.005840 0.000418 0.004759 0.003398 0.012603 0.029104 0.002246 0.004585 0.003101 0.002503 0.002361 0.004427 0.021477 -0.038379 -0.009461 -0.009711 0.004838 -0.010377 -0.008882 -0.015268 -0.003564 -0.002707 -0.004095 -0.017218 0.535328 -0.031852 1.257931 -0.013235 0.033146 0.358736 0.011540 0.002352 -0.004335 -0.005536 -0.013626 -0.006202 -0.000321 0.003726 0.009758 0.033470 0.058405 -0.044468 0.001938 -0.001757 -0.003944 -0.001734 0.001889 0.006882 0.033969 -0.026803 -0.007702 -0.003389 -0.005116 -0.001929 -0.001829 -0.001588 -0.002782 -0.005703 -0.020148 0.007657 -0.001298 -0.001402 -0.001311 -0.001144 -0.001921 -0.009104 -0.017121 -0.018903 -0.003574 -0.008603 -0.002766 -0.014712 0.003450 -0.002572 -0.003392 -0.002415 0.003525 0.021227 -0.010132 -1.397360 -0.003828 -0.033572 -0.158903 -0.020583 -0.008343 -0.002675 -0.007555 -0.020126 -0.021689 -0.006011 -0.004879 -0.006703 -0.020295 -0.075936 -0.064701 -0.004534 -0.002812 -0.004054 -0.003892 -0.002490 -0.003868 -0.017394 -0.041879 -0.014438 -0.008594 -0.001594 -0.003911 0.001411 -0.003171 -0.000615 -0.006900 -0.008956 -0.009903 -0.003287 -0.001700 -0.001192 -0.001216 -0.002506 -0.012373 0.055500 0.028364 0.013284 0.003765 0.013143 0.023594 0.011818 0.006136 0.006099 0.006510 0.013693 -0.556555 0.041984 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 -0.238774 0.032191 0.025500 -0.129702 0.025586 0.009094 0.004813 0.001604 -0.006676 -0.017294 -0.009524 -0.006873 -0.009010 -0.012424 -0.125607 0.055785 0.006274 0.002894 -0.000477 -0.004586 -0.003721 -0.002803 0.002305 0.017420 0.022553 0.008217 0.002523 0.001082 -0.000103 -0.000539 -0.002189 -0.001416 -0.005952 0.026186 0.005119 0.001233 0.000213 -0.000674 -0.003181 -0.020609 0.007568 -0.002985 0.003770 -0.006502 0.002942 -0.003779 0.014581 0.001210 -0.000278 0.000191 0.005924 0.161176 -0.008153 -0.179860 0.015845 0.003968 -0.020098 -0.003309 -0.000449 0.000195 -0.002415 -0.008267 -0.007789 -0.002522 -0.001225 -0.000773 -0.001582 -0.020307 -0.009541 0.000066 -0.000424 -0.001233 -0.001475 -0.000667 -0.000296 0.000092 -0.003331 -0.015359 -0.001793 -0.000575 -0.000251 -0.000194 0.000997 0.001333 0.002167 0.011530 -0.015913 -0.002815 -0.000551 0.000051 0.000668 0.002696 0.018176 0.004751 0.012069 0.004956 -0.000363 0.000239 -0.004880 0.016791 0.002968 0.001044 -0.000416 -0.007599 0.025914 0.019623 0.420320 -0.010073 0.004792 0.062976 -0.000330 0.000344 -0.000813 -0.000139 0.001593 0.003447 0.001964 0.001394 0.001880 0.005872 0.024947 -0.001892 0.000199 -0.000191 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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) GINC-N70 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_31a_23_OH/Mn_31a_23_OH.com auto generated 1 5 Version=ES64L-G09RevE.01 State=5-A HF=-1513.3326908 S2=6.061759 S2-1=0. 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