Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 150 C1[X(C24H19FeN4O4)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 464.12619999999976 0 6 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1;51/E:(18,19);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6.2;;/rA:52FeO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHN2C3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;s1;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423222/Gau-16434.inp" -scrdir="/localscratch/423222/" chk=Fe_31a_18_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/Fe_31a_18_OH/Fe_31a_18_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 56 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 55.9349393 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 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 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 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 2 0 0 0 0 0 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 (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= 20503 NPrTT= 112749 LenC2= 16555 LenP2D= 50963. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 604 RedAO= T EigKep= 2.05D-04 NBF= 604 NBsUse= 604 1.00D-06 EigRej= -1.00D+00 NBFU= 604 (5D, 7F) 21 22 23 24 25 26 27 28 35 36 37 38 39 46 47 48 49 50 52 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 41 42 43 44 45 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 4 18 51 6-31+g(d) 10 19 29 40 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 7 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 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 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 7 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 6 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 7 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 6 No pseudopotential on this center. 45 6 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 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 474 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 52 52 52 1.00e+00 60 F C24H19FeN4O4(6) 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 0 464.12619999999976 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1;51/E:(18,19);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6.2;;/rA:52FeO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHN2C3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s29s33;s30;s31;s32;s33;s34;;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;s1;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1576441 0.1215407 0.0942826 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= 621 624 624 625 625 MxSgAt= 52 MxSgA2= 52. 1 open 1 1 1 -1569.51868775712 -1569.52341687242 -0.004729115296 -1569.53509926921 -0.011682396794 -1569.53143626818 0.003663001035 -1569.54200763134 -0.010571363163 -1569.54335936107 -0.001351729723 -1569.54344849618 -0.000089135114 -1569.54346362475 -0.000015128572 -1569.54346891244 -0.000005287689 -1569.54347041759 -0.000001505154 -1569.54347074975 -0.000000332159 -1569.54347088125 -0.000000131493 -1569.54347091107 -0.000000029829 -1569.54347092117 -0.000000010094 -1569.54347092394 -0.000000002776 -1569.54347092448 -0.000000000537 -1569.54347092462 -0.000000000139 -1569.54347092462 0.000000000003 -1569.54347092466 -0.000000000038 -1569.54347092 19 8.7616 1.506238675604e+03 -1.099568153906e+04 4.249949363455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1268981 IEndB= 1268981 NGot= 13421772800 MDV= 13420919566 LenX= 13420919566 LenY= 13420508044 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. 8.7616 alpha 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 O O O O O O O O O O V V V V V -0.260241 -0.241049 -0.234007 -0.230323 -0.219795 -0.218070 -0.217343 -0.209736 -0.192042 -0.189375 -0.065225 -0.063297 -0.061621 -0.045090 -0.037714 1.156215 2.743835 2.423509 2.661565 3.164870 1.798719 1.635541 3.139973 3.084157 1.739594 1.556558 1.573704 1.573470 1.377825 1.412630 beta 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 O O O O O V V V V V V V V V V -0.219167 -0.215606 -0.213189 -0.197874 -0.190869 -0.102159 -0.098963 -0.094216 -0.063477 -0.061505 -0.060747 -0.053330 -0.045129 -0.043537 -0.037545 1.624744 2.185975 1.920130 2.423798 1.774609 5.758143 5.448951 5.747605 2.903216 2.174432 3.093141 4.693473 1.774212 5.397139 1.463324 1.506238675604D+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 Fe O C O C C C C C N C C C C C C C O N C H H H H H H H H N C C C C C H H H H H N C C C C C H H H H H O H 57 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 0.00002 0.00736 0.00263 0.10111 0.00244 0.00039 0.00081 -0.00007 0.00395 0.00917 0.00705 0.00722 -0.00207 0.00340 -0.00074 0.01174 0.00087 0.13327 0.14058 -0.00039 0.00001 -0.00006 0.00029 0.00052 0.00026 -0.00039 0.00046 -0.00045 0.09225 -0.00025 0.00262 -0.00071 0.00283 -0.00063 0.00075 0.00029 0.00006 0.00027 0.00077 0.07749 -0.00038 0.00194 -0.00047 0.00225 -0.00000 0.00051 0.00024 0.00003 0.00021 0.00056 0.12712 0.00000 0.00060 -0.89196 0.59124 -12.25828 0.54855 0.08719 0.18311 -0.01477 0.88836 0.59248 1.58461 1.62293 -0.46637 0.76429 -0.16609 2.63889 0.19592 -16.15813 9.08444 -0.08788 0.00782 -0.05310 0.26263 0.46274 0.23129 -0.34522 0.41239 -0.40031 5.96154 -0.05598 0.58866 -0.16029 0.63613 -0.14223 0.66955 0.26061 0.05548 0.24070 0.68509 5.00730 -0.08436 0.43535 -0.10605 0.50519 -0.00094 0.45223 0.21396 0.02594 0.19016 0.50462 -15.41199 0.00232 0.00021 -0.31827 0.21097 -4.37406 0.19574 0.03111 0.06534 -0.00527 0.31699 0.21141 0.56543 0.57910 -0.16641 0.27272 -0.05926 0.94162 0.06991 -5.76562 3.24155 -0.03136 0.00279 -0.01895 0.09371 0.16512 0.08253 -0.12318 0.14715 -0.14284 2.12723 -0.01998 0.21005 -0.05720 0.22699 -0.05075 0.23891 0.09299 0.01980 0.08589 0.24446 1.78673 -0.03010 0.15535 -0.03784 0.18026 -0.00034 0.16137 0.07634 0.00926 0.06785 0.18006 -5.49938 0.00083 0.00020 -0.29753 0.19722 -4.08892 0.18298 0.02908 0.06108 -0.00493 0.29632 0.19763 0.52857 0.54135 -0.15557 0.25494 -0.05540 0.88024 0.06535 -5.38977 3.03024 -0.02931 0.00261 -0.01771 0.08760 0.15435 0.07715 -0.11515 0.13756 -0.13353 1.98856 -0.01867 0.19636 -0.05347 0.21219 -0.04744 0.22334 0.08693 0.01851 0.08029 0.22852 1.67026 -0.02814 0.14522 -0.03537 0.16851 -0.00031 0.15085 0.07137 0.00865 0.06343 0.16832 -5.14089 0.00077 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 -0.123733 -0.002077 0.017061 -0.213872 0.020315 0.009589 0.004328 0.009522 0.017513 0.016917 0.016963 -0.008466 0.001866 -0.012268 -0.000480 -0.021428 -0.018505 -0.026280 0.224912 0.047899 0.004263 0.004081 0.005184 0.006132 0.000059 -0.002538 -0.002546 -0.003585 0.212864 0.024626 0.013325 0.012367 0.017647 0.040531 0.005306 0.005048 0.005688 0.008438 0.024809 -0.093526 -0.011808 -0.006239 -0.005924 -0.008076 -0.019069 -0.001624 -0.002405 -0.002821 -0.004184 -0.013428 0.407065 -0.072989 0.212142 -0.021000 0.019261 0.418183 -0.008058 -0.002155 -0.005157 -0.003436 -0.011035 -0.008919 0.013204 0.005929 0.012989 -0.003959 0.015944 0.015433 0.068225 0.112288 -0.133131 -0.016286 0.000100 -0.001865 -0.002513 -0.000786 0.004063 0.004712 0.005769 0.012873 -0.101361 -0.009953 -0.005786 -0.006222 -0.009167 -0.023066 -0.001575 -0.002021 -0.002737 -0.004624 -0.014742 -0.090079 -0.010027 -0.005606 -0.005324 -0.008275 -0.020527 -0.001800 -0.002120 -0.002683 -0.004294 -0.012997 -0.717412 0.061974 -0.088409 0.023077 -0.036323 -0.204310 -0.012258 -0.007434 0.000829 -0.006086 -0.006478 -0.007998 -0.030167 0.002537 -0.014855 0.016227 -0.015464 0.005995 -0.049720 -0.086008 -0.091781 -0.031614 -0.004363 -0.002216 -0.002670 -0.005346 -0.004122 -0.002173 -0.003222 -0.009288 -0.111504 -0.014673 -0.007540 -0.006145 -0.008480 -0.017465 -0.003731 -0.003027 -0.002951 -0.003814 -0.010067 0.183605 0.021835 0.011846 0.011247 0.016351 0.039596 0.003424 0.004524 0.005504 0.008478 0.026425 0.310347 0.011015 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 -0.057189 -0.056140 -0.041497 0.080994 -0.015407 -0.006798 -0.002473 -0.000675 0.005472 0.010293 0.031475 0.020182 0.007102 0.004347 0.002138 -0.006232 0.021168 -0.324323 0.104761 -0.011584 -0.005766 -0.002130 0.000522 0.006878 0.005544 0.003189 -0.000106 -0.008816 0.055612 0.023864 0.008071 0.003293 -0.000573 -0.007366 0.021750 0.005096 0.001551 -0.001838 -0.018451 0.002583 -0.014751 -0.001339 -0.002098 0.000786 -0.005295 -0.019763 -0.002494 -0.000291 -0.000436 -0.007438 0.073921 -0.005189 0.058029 -0.022607 0.001001 0.019972 0.003672 0.002710 0.001303 0.002765 0.003642 0.005572 0.009138 -0.001567 0.004939 -0.007487 0.003930 -0.008194 0.011257 -0.025237 0.057393 0.012949 0.001440 0.000975 0.001222 0.001957 0.001404 0.000237 0.000170 0.001074 -0.015111 -0.018379 -0.004838 -0.000269 0.002243 0.017618 -0.020772 -0.003962 -0.000329 0.003583 0.023147 -0.038578 -0.020123 -0.006454 -0.001973 0.000267 0.010464 -0.022717 -0.004572 -0.001072 0.002233 0.018248 -0.079045 -0.002575 -0.097315 0.010117 -0.002577 -0.083656 -0.003803 -0.001078 -0.000080 -0.000058 0.000319 0.001604 0.005476 0.002676 0.004132 -0.002279 0.002322 -0.002714 0.014451 -0.128173 0.017824 -0.001729 -0.000956 -0.000291 0.000059 0.001103 0.001851 0.001326 0.000581 -0.001306 0.009757 -0.015473 -0.000390 -0.002818 0.001262 -0.007134 -0.018263 -0.002197 -0.000215 -0.000615 -0.008813 0.045828 0.021631 0.007270 0.002528 -0.000497 -0.008856 0.021013 0.004769 0.001372 -0.001835 -0.016945 -0.000010 0.069556 0.7783 -0.0433 -0.6264 0.5993 0.3487 0.7206 -0.1872 0.9362 -0.2974 -0.1672 -0.0872 0.2545 -2.896 -1.51 4.406 -1.033 -0.539 1.572 -0.966 -0.504 1.47 1 Fe 57 0.6561 0.7506 0.0786 0.3634 -0.4055 0.8387 0.6614 -0.5217 -0.5388 -0.069 0.0084 0.0606 4.994 -0.607 -4.387 1.782 -0.217 -1.565 1.666 -0.203 -1.463 2 O 17 0.0404 0.0761 0.9963 0.7158 0.6935 -0.082 -0.6972 0.7164 -0.0265 -0.0365 -0.0233 0.0597 -4.895 -3.122 8.017 -1.747 -1.114 2.861 -1.633 -1.041 2.674 3 C 13 0.7459 -0.1711 -0.6437 0.6554 0.0166 0.7551 0.1185 0.9851 -0.1245 -0.2497 -0.1888 0.4385 18.067 13.662 -31.729 6.447 4.875 -11.322 6.027 4.557 -10.584 4 O 17 0.2864 0.8013 0.5253 -0.3098 -0.4413 0.8422 0.9066 -0.4039 0.1219 -0.0161 -0.0116 0.0277 -2.155 -1.559 3.713 -0.769 -0.556 1.325 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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) GINC-N308 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Fe_31a_18_OH/Fe_31a_18_OH.com auto generated 0 6 Version=ES64L-G09RevE.01 State=6-A HF=-1569.5434709 S2=8.761565 S2-1=0. 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