Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 153 C1[X(C25H18CrN3O6)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 490.2800999999997 0 4 AuxInfo=1/1/N:25,26,24,27,22,21,29,23,28,20;42,43,41,44,39,38,46,40,45,37;7,6,8,5,9,3,10,13,2,4,11,12;1;17,18/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:53CrO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s23s27;s20s28;s21;s22;s24;s25;s26;s27;s29;s1;s37;s38;s39;s40;s41;s42;s43;s40s44;s37s45;s38;s39;s41;s42;s43;s44;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423494/Gau-62102.inp" -scrdir="/localscratch/423494/" chk=Cr_3a1_28_OOH_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/Cr_3a1_28_OOH/Cr_3a1_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 52 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 16 16 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 51.9405097 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 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 0.0000000 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= 16415 LenP2D= 51316. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 631 RedAO= T EigKep= 8.27D-05 NBF= 631 NBsUse= 631 1.00D-06 EigRej= -1.00D+00 NBFU= 631 (5D, 7F) 14 15 16 19 30 31 32 33 34 35 36 47 48 49 50 51 52 53 6-31g(d,p) 3 5 6 7 8 9 10 21 22 23 24 25 26 27 28 29 38 39 40 41 42 43 44 45 46 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 11 12 17 18 6-31+g(d) 13 20 37 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 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 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 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 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 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 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 7 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 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 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 492 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 C25H18CrN3O6(4) 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 0 490.2800999999997 AuxInfo=1/1/N:25,26,24,27,22,21,29,23,28,20;42,43,41,44,39,38,46,40,45,37;7,6,8,5,9,3,10,13,2,4,11,12;1;17,18/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:53CrO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s23s27;s20s28;s21;s22;s24;s25;s26;s27;s29;s1;s37;s38;s39;s40;s41;s42;s43;s40s44;s37s45;s38;s39;s41;s42;s43;s44;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2047027 0.0719405 0.0668313 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= 625 626 627 628 629 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -1665.59685296999 -1665.60287297114 -0.006020001159 -1665.61105849979 -0.008185528644 -1665.57284235667 0.038216143117 -1665.61230908349 -0.039466726819 -1665.61567618949 -0.003367106002 -1665.61572200098 -0.000045811483 -1665.61572733725 -0.000005336276 -1665.61572816690 -0.000000829647 -1665.61572824637 -0.000000079471 -1665.61572827101 -0.000000024636 -1665.61572827862 -0.000000007617 -1665.61572828234 -0.000000003717 -1665.61572828341 -0.000000001073 -1665.61572828370 -0.000000000286 -1665.61572828382 -0.000000000121 -1665.61572828387 -0.000000000048 -1665.61572828386 0.000000000007 -1665.61572828 18 3.7840 1.612142499159e+03 -1.161343559630e+04 4.466644604119e+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. 3.7840 alpha 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O V V V V V -0.239719 -0.239060 -0.231919 -0.229271 -0.227047 -0.223170 -0.205111 -0.197300 -0.088388 -0.084026 -0.079978 -0.079306 -0.064603 1.818764 1.996948 1.329699 3.939744 2.791616 3.645213 2.804251 3.853031 1.512693 1.861329 1.504572 1.585465 5.422733 beta 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O V V V V V V V V -0.237208 -0.233259 -0.226884 -0.222286 -0.205388 -0.099614 -0.089004 -0.081213 -0.079402 -0.061951 -0.053961 -0.037573 -0.034339 2.405269 1.365241 2.388967 2.293160 2.721537 1.949967 1.641784 1.646783 1.564290 1.695674 1.710047 4.069323 4.157829 1.612142499159D+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 Cr O C O C C C C C C O O N H H H O O 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 53 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 17 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 -0.00001 0.00278 0.00067 -0.00156 0.00336 -0.00355 0.00381 -0.00354 0.00338 0.00056 -0.00155 0.00270 -0.03456 0.00021 -0.00045 0.00021 0.02944 0.01476 0.00078 -0.03668 0.00180 -0.00241 0.00155 -0.00102 0.00125 -0.00092 0.00111 -0.00190 0.00541 -0.00040 0.00002 0.00008 -0.00013 0.00006 -0.00012 -0.00069 -0.03926 0.00189 -0.00252 0.00158 -0.00105 0.00126 -0.00094 0.00111 -0.00225 0.00502 -0.00043 0.00003 0.00008 -0.00013 0.00005 -0.00012 -0.00072 0.00073 -0.56237 0.25083 0.31541 1.25932 -1.33095 1.42927 -1.32834 1.26745 0.21047 0.31258 -0.54646 -3.72225 0.31525 -0.67275 0.32012 -5.94884 -2.98228 1.15658 -3.95071 0.67555 -0.90454 0.57939 -0.38394 0.46963 -0.34506 0.41607 -0.71339 2.02727 -0.59451 0.03536 0.11591 -0.19532 0.08265 -0.17279 -1.02094 -4.22797 0.70872 -0.94410 0.59305 -0.39216 0.47057 -0.35375 0.41570 -0.84166 1.88152 -0.64268 0.04900 0.11720 -0.19491 0.08033 -0.17475 -1.06802 0.00026 -0.20067 0.08950 0.11254 0.44936 -0.47492 0.51000 -0.47399 0.45226 0.07510 0.11154 -0.19499 -1.32819 0.11249 -0.24005 0.11423 -2.12269 -1.06415 0.41270 -1.40971 0.24105 -0.32276 0.20674 -0.13700 0.16758 -0.12313 0.14846 -0.25455 0.72338 -0.21214 0.01262 0.04136 -0.06969 0.02949 -0.06166 -0.36430 -1.50864 0.25289 -0.33688 0.21162 -0.13993 0.16791 -0.12623 0.14833 -0.30032 0.67137 -0.22932 0.01748 0.04182 -0.06955 0.02866 -0.06235 -0.38109 0.00024 -0.18758 0.08367 0.10521 0.42007 -0.44396 0.47675 -0.44309 0.42278 0.07021 0.10427 -0.18228 -1.24161 0.10515 -0.22441 0.10678 -1.98432 -0.99478 0.38579 -1.31781 0.22534 -0.30172 0.19326 -0.12807 0.15665 -0.11510 0.13879 -0.23796 0.67622 -0.19831 0.01180 0.03866 -0.06515 0.02757 -0.05764 -0.34055 -1.41030 0.23640 -0.31492 0.19782 -0.13081 0.15697 -0.11800 0.13866 -0.28075 0.62761 -0.21437 0.01634 0.03910 -0.06502 0.02680 -0.05829 -0.35625 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 -0.046649 0.065687 -0.014333 0.010892 0.005426 -0.014829 0.017451 -0.015022 0.004708 -0.015141 0.010803 0.065860 -0.057738 -0.003349 -0.002346 -0.003470 0.360519 -0.023930 -0.012096 0.037338 0.012683 0.009497 0.003030 0.005630 -0.001187 0.004587 0.001071 0.011671 0.019160 0.003467 0.003829 0.002423 0.002079 0.001747 0.002946 0.015934 0.032835 0.012118 0.009392 0.002961 0.005579 -0.001162 0.004602 0.001109 0.011020 0.018794 0.003014 0.003746 0.002393 0.002064 0.001758 0.003001 0.016094 -0.004525 -0.057111 0.006244 -0.054663 0.013251 0.014949 -0.004711 0.013432 0.006032 -0.005090 -0.034203 -0.060988 0.065342 0.005859 0.005894 0.004566 -0.227648 0.019146 0.017690 -0.018900 -0.007284 -0.004848 -0.001893 -0.002618 0.000163 -0.001947 -0.000408 -0.005322 -0.011674 -0.003300 -0.002259 -0.001281 -0.001050 -0.000770 -0.000962 -0.004350 -0.031097 -0.005346 -0.009978 0.002740 -0.005414 0.004798 -0.004520 0.003249 -0.007857 0.001777 -0.011871 -0.002916 -0.001315 -0.000821 -0.000944 -0.002082 -0.012234 0.051174 -0.008576 0.008089 0.043772 -0.018677 -0.000121 -0.012740 0.001590 -0.010740 0.020231 0.023400 -0.004871 -0.007604 -0.002510 -0.003548 -0.001096 -0.132871 0.004784 -0.005594 -0.018438 -0.005399 -0.004649 -0.001137 -0.003012 0.001024 -0.002640 -0.000662 -0.006349 -0.007486 -0.000167 -0.001570 -0.001142 -0.001029 -0.000977 -0.001983 -0.011584 -0.001737 -0.006771 0.000586 -0.005701 -0.000166 -0.003636 -0.000082 -0.004358 -0.003163 -0.020572 0.008857 -0.000830 -0.001078 -0.001243 -0.000814 -0.000919 -0.003860 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 -0.017272 -0.021771 0.008374 -0.015457 0.002750 0.002813 -0.002005 0.000368 -0.004665 -0.005778 0.016724 0.004809 0.005860 0.001269 0.000218 -0.000591 -0.019546 -0.056220 0.004938 -0.004530 -0.011072 -0.001982 -0.001278 0.000550 -0.000415 0.001548 0.001798 0.003165 0.010113 -0.012930 -0.002082 -0.000187 0.000276 0.000816 0.003003 0.019939 -0.002842 0.005258 -0.000461 0.000925 -0.001167 0.000838 -0.001490 -0.000692 -0.003193 -0.004549 0.005513 0.000594 -0.000159 -0.000329 -0.000602 -0.001908 -0.012040 -0.028228 0.027876 -0.008366 -0.006982 0.005413 -0.005083 0.010624 -0.005127 0.005943 -0.008491 -0.009022 0.029990 -0.015397 -0.000448 0.000502 -0.000474 -0.191143 0.045616 -0.004755 0.011660 0.012711 0.005103 0.000593 0.001265 -0.000763 0.000184 -0.001785 -0.000170 -0.006546 0.014758 0.002996 0.000749 0.000181 -0.000317 -0.001905 -0.013599 0.011128 0.016450 0.005587 0.001222 0.001054 -0.000483 -0.000404 -0.002250 -0.001176 -0.010085 0.019292 0.003712 0.000827 0.000120 -0.000568 -0.002883 -0.020115 -0.013833 -0.015289 -0.027284 0.038504 -0.013259 -0.001776 0.000591 0.005383 0.018413 0.024559 -0.056624 0.000083 0.009383 -0.002086 0.001125 0.003811 -0.114951 -0.109989 -0.019323 -0.019059 0.001856 -0.006344 0.005895 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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-N67 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_3a1_28_OOH/Cr_3a1_28_OOH.com auto generated 0 4 Version=ES64L-G09RevE.01 State=4-A HF=-1665.6157283 S2=3.784014 S2-1=0. 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