Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 156 C1[X(C25H20FeN4O4)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 476.1368999999997 1 2 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;52,53/E:(14,15);;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;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:54FeO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;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;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418280/Gau-93006.inp" -scrdir="/localscratch/418280/" chk=Fe_31a_23_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/Fe_31a_23_OOH/Fe_31a_23_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 54 56 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 16 1 55.9349393 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 15.9949146 1.0078250 0 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 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 (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= 21945 NPrTT= 120474 LenC2= 17698 LenP2D= 54704. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 623 RedAO= T EigKep= 1.78D-04 NBF= 623 NBsUse= 623 1.00D-06 EigRej= -1.00D+00 NBFU= 623 (5D, 7F) 17 18 19 20 21 22 23 34 35 36 37 38 39 40 47 48 49 50 51 54 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 2.4620000000e+00 1.0000000000e+00 2 4 52 53 6-31+g(d) 15 16 24 41 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 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 8 No pseudopotential on this center. 54 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 490 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 54 54 54 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 C25H20FeN4O4(1+,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 0 476.1368999999997 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;52,53/E:(14,15);;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;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:54FeO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;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;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1909984 0.0964349 0.0912349 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= 642 642 642 645 645 MxSgAt= 54 MxSgA2= 54. 1 open 1 1 1 -1607.89728239364 -1607.90660634371 -0.009323950069 -1607.88318017212 0.023426171584 -1607.90452893912 -0.021348767002 -1607.91513116014 -0.010602221020 -1607.91675952026 -0.001628360122 -1607.91691540386 -0.000155883593 -1607.91696413236 -0.000048728505 -1607.91700269979 -0.000038567431 -1607.91702748546 -0.000024785664 -1607.91703182940 -0.000004343945 -1607.91703257928 -0.000000749873 -1607.91703279525 -0.000000215975 -1607.91703287722 -0.000000081967 -1607.91703289501 -0.000000017790 -1607.91703289977 -0.000000004767 -1607.91703290240 -0.000000002622 -1607.91703290297 -0.000000000573 -1607.91703290316 -0.000000000187 -1607.91703290329 -0.000000000131 -1607.91703290269 0.000000000595 -1607.91703290274 -0.000000000048 -1607.91703290273 0.000000000015 -1607.91703290 23 0.7654 1.544745772627e+03 -1.156542699187e+04 4.488414515552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1348051 IEndB= 1348051 NGot= 13421772800 MDV= 13420866556 LenX= 13420866556 LenY= 13420428974 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. 0.7654 alpha 118 119 120 121 122 123 124 125 126 127 128 O O O O O O V V V V V -0.247312 -0.240154 -0.231267 -0.229392 -0.224186 -0.217555 -0.115701 -0.111066 -0.099482 -0.093783 -0.090090 1.329184 3.206221 5.412064 4.879192 5.099922 1.911272 5.882788 2.329401 1.736471 6.188323 1.603982 beta 118 119 120 121 122 123 124 125 126 127 128 O O O O O V V V V V V -0.246797 -0.236479 -0.220217 -0.203852 -0.202646 -0.149752 -0.110984 -0.100160 -0.098186 -0.089775 -0.078023 1.376097 2.817699 1.480610 5.900789 5.949283 5.938172 1.916199 6.397776 1.776044 1.647178 1.787368 1.544745772627D+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 Fe 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 O H 57 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 17 1 0.00000 0.00245 -0.00008 0.00351 -0.00091 0.00060 -0.00095 -0.00001 -0.00117 -0.00025 -0.00050 0.00034 -0.00021 -0.00013 -0.00541 -0.01549 -0.00021 0.00010 -0.00019 -0.00010 -0.00004 -0.00003 -0.00012 -0.00937 -0.00077 -0.00016 -0.00031 0.00023 -0.00035 0.00017 -0.00038 -0.00038 -0.00168 -0.00009 -0.00004 -0.00002 0.00004 -0.00003 0.00003 -0.00004 -0.01032 -0.00006 -0.00044 -0.00017 0.00001 0.00103 -0.00009 -0.00006 0.00001 0.00003 -0.00010 0.02312 -0.00359 0.00303 0.00072 -1.48678 -0.09497 -2.12882 -1.02133 0.67960 -1.06351 -0.00572 -1.32057 -0.28652 -0.55758 0.38576 -0.23435 -0.14063 -1.74819 -5.00453 -0.93149 0.46629 -0.83523 -0.46628 -0.20111 -0.14832 -0.54862 -3.02652 -0.86541 -0.17842 -0.34882 0.25755 -0.39625 0.19662 -0.42619 -0.43067 -1.88344 -0.42068 -0.19363 -0.08266 0.18103 -0.15255 0.14768 -0.16175 -3.33515 -0.06668 -0.49421 -0.18554 0.01681 1.15784 -0.39022 -0.28106 0.02482 0.13160 -0.46535 -14.01389 2.17847 13.52764 0.00026 -0.53052 -0.03389 -0.75961 -0.36443 0.24250 -0.37949 -0.00204 -0.47121 -0.10224 -0.19896 0.13765 -0.08362 -0.05018 -0.62380 -1.78574 -0.33238 0.16639 -0.29803 -0.16638 -0.07176 -0.05292 -0.19576 -1.07994 -0.30880 -0.06366 -0.12447 0.09190 -0.14139 0.07016 -0.15208 -0.15367 -0.67206 -0.15011 -0.06909 -0.02950 0.06460 -0.05444 0.05270 -0.05772 -1.19006 -0.02379 -0.17635 -0.06621 0.00600 0.41315 -0.13924 -0.10029 0.00886 0.04696 -0.16605 -5.00051 0.77733 4.82700 0.00024 -0.49594 -0.03168 -0.71010 -0.34068 0.22669 -0.35475 -0.00191 -0.44049 -0.09557 -0.18599 0.12868 -0.07817 -0.04691 -0.58313 -1.66933 -0.31071 0.15554 -0.27860 -0.15553 -0.06708 -0.04947 -0.18300 -1.00954 -0.28867 -0.05951 -0.11635 0.08591 -0.13217 0.06559 -0.14216 -0.14366 -0.62825 -0.14032 -0.06459 -0.02757 0.06038 -0.05089 0.04926 -0.05395 -1.11249 -0.02224 -0.16485 -0.06189 0.00561 0.38621 -0.13016 -0.09375 0.00828 0.04390 -0.15522 -4.67453 0.72666 4.51233 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 -2.001855 -0.028799 -0.006854 -0.020808 0.007534 -0.000892 0.004720 0.001339 0.011878 0.001673 0.001492 -0.001240 -0.001909 -0.004486 -0.007045 0.001054 0.000466 0.001045 0.002166 0.001127 -0.000104 -0.000988 -0.004123 0.004694 0.006540 0.000848 0.003393 0.000480 0.001724 0.000295 0.002318 0.001323 0.011824 0.001009 0.001144 0.000724 0.000404 0.000561 0.001270 0.006323 -0.007390 -0.002903 -0.000474 -0.002089 -0.001373 -0.004992 -0.001764 -0.000668 -0.000605 -0.000998 -0.004016 -0.262300 -0.027229 0.003195 1.047008 0.000597 0.012259 -0.033966 0.002619 -0.001576 0.001672 -0.002395 -0.004777 -0.001307 0.000597 0.000555 0.001871 0.007695 0.013443 -0.002150 0.000592 -0.000299 -0.001265 -0.000217 0.000655 0.001815 0.008046 -0.002685 -0.002117 -0.000446 -0.001156 -0.000485 -0.000404 -0.000369 -0.000852 -0.000995 -0.004515 0.002132 -0.000362 -0.000334 -0.000183 -0.000284 -0.000631 -0.003060 -0.004303 -0.005011 -0.001091 -0.000800 -0.001127 -0.003530 -0.001416 -0.000792 -0.000565 -0.000445 0.001144 0.510296 0.053957 -0.006865 0.954847 0.028202 -0.005405 0.054774 -0.010153 0.002468 -0.006393 0.001057 -0.007102 -0.000365 -0.002089 0.000686 0.000038 -0.003209 -0.006398 0.001096 -0.001058 -0.000746 -0.000901 -0.000910 -0.000551 -0.000827 -0.003923 -0.002009 -0.004423 -0.000402 -0.002237 0.000004 -0.001320 0.000074 -0.001466 -0.000329 -0.007309 -0.003140 -0.000782 -0.000390 -0.000222 -0.000276 -0.000639 -0.003263 0.011693 0.007914 0.001565 0.002890 0.002500 0.008521 0.003180 0.001460 0.001170 0.001443 0.002872 -0.247996 -0.026729 0.003670 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 0.179750 0.001175 0.005788 -0.000087 0.009198 0.002228 0.001043 -0.000524 0.000165 -0.007759 -0.002124 -0.001801 -0.000670 -0.001292 -0.010416 -0.001299 0.001801 0.000393 -0.000370 -0.001508 -0.001056 -0.000227 0.003492 0.003844 0.005692 0.001679 0.000467 0.000307 -0.000022 -0.000238 -0.000369 -0.000517 -0.001351 0.007947 0.001391 0.000351 -0.000021 -0.000241 -0.000871 -0.005690 0.000356 0.002291 -0.000067 0.000784 -0.000166 0.002942 0.003731 0.000209 0.000028 0.000124 0.002825 0.146763 0.007882 0.001324 -0.144967 -0.018339 0.000756 -0.029230 -0.000572 -0.000389 -0.000085 -0.000167 -0.002674 -0.004287 -0.000772 -0.000094 -0.000451 -0.000096 -0.001191 0.002400 0.000169 -0.000100 -0.000422 -0.000556 -0.000335 -0.000123 0.001024 0.002100 -0.002073 -0.000564 -0.000187 -0.000099 0.000058 0.000256 0.000446 0.000711 0.001776 -0.003458 -0.000768 -0.000186 0.000050 0.000216 0.000760 0.005130 0.002254 0.005658 0.001259 0.000664 -0.000552 -0.002651 0.005379 0.000911 0.000226 -0.000336 -0.003278 0.076962 -0.011749 0.008660 -0.351635 -0.024644 0.001476 0.033648 0.003317 -0.001287 0.001226 -0.000885 0.001961 0.000580 0.000605 0.000127 0.001550 0.006759 0.002535 0.000156 0.000109 0.000031 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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) GINC-N125 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Fe_31a_23_OOH/Fe_31a_23_OOH.com auto generated 1 2 Version=ES64L-G09RevE.01 State=2-A HF=-1607.9170329 S2=0.765403 S2-1=0. 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