Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 147 C1[X(C25H19CrN4O2)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 440.2891999999997 1 5 AuxInfo=1/0/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/E:(14,15);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13.2,14.1,15.1;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:51CrO1C3O1C3C3C3C3C3C3C3C3C3C3NN2HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s5s9;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/417683/Gau-7983.inp" -scrdir="/localscratch/417683/" chk=Cr_3a1_23_VAC_HSm06l.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/Cr_3a1_23_VAC/Cr_3a1_23_VAC.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 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 51.9405097 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 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 0.0000000 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= 19306 NPrTT= 106660 LenC2= 15008 LenP2D= 46670. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 582 RedAO= T EigKep= 2.76D-04 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 (5D, 7F) 17 18 19 20 21 22 23 34 35 36 37 38 39 40 47 48 49 50 51 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 1.9410000000e+00 1.0000000000e+00 2 4 6-31+g(d) 15 16 24 41 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 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. 0.10000e-02 0.10000e-05 F 1 461 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 51 51 51 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 C25H19CrN4O2(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 0 440.2891999999997 AuxInfo=1/0/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/E:(14,15);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13.2,14.1,15.1;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:51CrO1C3O1C3C3C3C3C3C3C3C3C3C3NN2HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s5s9;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1731076 0.0958170 0.0898441 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= 600 600 600 600 600 MxSgAt= 51 MxSgA2= 51. 1 open 1 1 1 -1419.81695941370 -1419.82026278029 -0.003303366585 -1419.82923301263 -0.008970232345 -1419.83115325141 -0.001920238779 -1419.83375908143 -0.002605830018 -1419.83395742545 -0.000198344020 -1419.83397917949 -0.000021754039 -1419.83398620814 -0.000007028645 -1419.83398773242 -0.000001524288 -1419.83398794322 -0.000000210797 -1419.83398803604 -0.000000092820 -1419.83398807732 -0.000000041277 -1419.83398808767 -0.000000010352 -1419.83398809252 -0.000000004848 -1419.83398809347 -0.000000000951 -1419.83398809378 -0.000000000314 -1419.83398809382 -0.000000000036 -1419.83398809379 0.000000000030 -1419.83398809 18 6.0184 1.369127765382e+03 -9.715688430562e+03 3.703248373805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1181022 IEndB= 1181022 NGot= 13421772800 MDV= 13420978545 LenX= 13420978545 LenY= 13420596003 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. 6.0184 alpha 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O V V V V V -0.256022 -0.253905 -0.236245 -0.235687 -0.219814 -0.194889 -0.182602 -0.165240 -0.129610 -0.096447 -0.090582 -0.085349 -0.082908 -0.070504 1.225509 1.422357 1.370414 2.319272 1.251262 4.961667 4.755997 4.986904 4.905620 1.696311 2.849419 3.653675 1.658104 1.879009 beta 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O V V V V V V V V V -0.254812 -0.253268 -0.235562 -0.232993 -0.218970 -0.102500 -0.093288 -0.088903 -0.083889 -0.077122 -0.065529 -0.058642 -0.048749 -0.038218 1.276062 1.452386 1.282830 2.356686 1.213918 1.707187 1.706415 1.368050 1.552331 1.720088 1.688369 1.535515 1.472496 3.940201 1.369127765382D+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 Cr 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 53 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 0.00001 0.00227 0.00051 0.00484 0.00129 0.00024 0.00323 0.00068 0.00000 0.00289 -0.00272 0.00335 0.00105 0.01124 -0.02131 0.06451 0.00048 -0.00035 0.00046 0.00004 -0.00035 0.00009 0.00053 -0.04615 0.00666 -0.00252 0.00308 -0.00175 0.00258 -0.00151 0.00213 -0.00185 0.01502 -0.00035 0.00010 0.00015 -0.00030 0.00009 -0.00024 -0.00054 -0.04549 0.00882 -0.00269 0.00494 -0.00142 0.01305 -0.00059 0.00007 -0.00055 0.00003 -0.00017 -0.00049 -0.34445 0.14368 -0.73305 0.36230 0.06767 0.90816 0.19108 0.00137 0.81191 -0.76526 0.94085 0.29515 3.15955 -1.72171 5.21114 0.54143 -0.38744 0.51612 0.04257 -0.38969 0.09847 0.59377 -3.72786 1.87203 -0.70840 0.86560 -0.49092 0.72571 -0.42549 0.59915 -0.51912 4.22228 -0.39077 0.10909 0.16518 -0.33561 0.10226 -0.26542 -0.59897 -3.67430 2.48003 -0.75675 1.38803 -0.40043 3.66701 -0.66249 0.07968 -0.61949 0.03888 -0.19306 -0.00017 -0.12291 0.05127 -0.26157 0.12928 0.02415 0.32405 0.06818 0.00049 0.28971 -0.27306 0.33572 0.10532 1.12741 -0.61435 1.85947 0.19319 -0.13825 0.18416 0.01519 -0.13905 0.03514 0.21187 -1.33019 0.66799 -0.25278 0.30887 -0.17517 0.25895 -0.15183 0.21379 -0.18524 1.50661 -0.13944 0.03893 0.05894 -0.11975 0.03649 -0.09471 -0.21373 -1.31108 0.88494 -0.27003 0.49528 -0.14288 1.30848 -0.23639 0.02843 -0.22105 0.01387 -0.06889 -0.00016 -0.11490 0.04793 -0.24452 0.12085 0.02257 0.30293 0.06374 0.00046 0.27082 -0.25526 0.31383 0.09845 1.05391 -0.57430 1.73825 0.18060 -0.12924 0.17216 0.01420 -0.12999 0.03285 0.19806 -1.24348 0.62444 -0.23630 0.28873 -0.16375 0.24207 -0.14193 0.19986 -0.17316 1.40840 -0.13035 0.03639 0.05510 -0.11195 0.03411 -0.08854 -0.19979 -1.22561 0.82725 -0.25242 0.46300 -0.13357 1.22318 -0.22098 0.02658 -0.20664 0.01297 -0.06440 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 -0.955954 0.022016 -0.015987 -0.040424 -0.006942 -0.008665 0.008510 -0.007186 -0.003608 0.001755 -0.007981 0.011026 -0.011576 -0.000956 -0.042563 -0.075530 -0.004063 -0.002123 -0.002801 -0.002516 -0.001770 -0.003708 -0.018622 0.053166 0.008959 0.012324 0.000782 0.008075 -0.003460 0.006864 0.000355 0.017555 0.020722 -0.001736 0.003757 0.003036 0.003095 0.002629 0.004961 0.029810 0.052435 0.019163 0.014672 -0.007256 0.007704 -0.005202 0.029734 0.007175 0.003751 0.000223 -0.014951 0.033892 -0.011093 -0.014290 0.031040 -0.020049 -0.004289 -0.006008 0.003723 0.015561 0.020314 0.010303 0.001541 0.010416 0.008228 0.050817 -0.009360 -0.003704 -0.000910 0.003705 0.006144 0.004658 0.002550 -0.003049 0.003823 -0.005666 0.003242 -0.010874 0.001520 -0.009279 0.001101 -0.008868 -0.003728 -0.040346 0.018857 0.000206 -0.001202 -0.002024 -0.001110 -0.001166 -0.005932 -0.002356 -0.027543 -0.000777 -0.013422 0.005475 -0.000683 -0.012796 -0.003379 -0.001584 0.003433 0.034777 0.922062 -0.010923 0.030277 0.009384 0.026992 0.012953 -0.002502 0.003464 -0.011953 -0.022069 -0.002323 -0.012568 0.001160 -0.007272 -0.008254 0.084890 0.007767 0.003032 -0.000904 -0.003628 -0.002888 0.001158 0.021670 -0.056988 -0.003294 -0.015566 0.010092 -0.009596 0.012739 -0.007965 0.008513 -0.013827 0.019624 -0.017121 -0.003963 -0.001834 -0.001071 -0.001519 -0.003795 -0.023879 -0.050078 0.008379 -0.013895 0.020678 -0.013180 0.005885 -0.016938 -0.003795 -0.002167 -0.003655 -0.019827 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 0.597628 -0.014491 -0.000999 0.019422 -0.003585 0.003598 -0.004921 0.006257 0.010229 0.009107 0.008630 -0.005250 0.008102 0.000708 0.041954 0.040072 0.000538 0.001200 0.003579 0.004152 0.002557 0.001983 0.003717 -0.023945 -0.024838 -0.007840 -0.003630 -0.001350 -0.000612 0.000405 0.002008 0.000068 0.003528 -0.022740 -0.005314 -0.001431 -0.000627 0.000576 0.003781 0.025844 -0.020041 -0.007062 -0.003795 -0.007701 -0.008962 -0.029723 0.011166 -0.001397 -0.005012 -0.005781 -0.017597 0.544257 -0.006661 0.000951 -0.016745 0.006488 0.005758 0.001389 0.005116 0.007626 -0.000666 0.000660 -0.004398 -0.001491 -0.009979 -0.007847 0.055743 0.002135 0.002257 0.002111 0.000295 -0.001136 -0.001545 -0.003676 -0.003851 -0.001306 -0.000933 -0.000452 0.000079 -0.000084 -0.000039 -0.000249 0.001385 -0.000752 -0.001781 -0.000451 -0.000109 -0.000044 0.000044 0.000255 0.000896 -0.019289 -0.005071 -0.004676 0.001926 -0.007125 -0.004374 -0.004066 -0.001891 -0.002157 -0.002123 -0.005424 0.567897 -0.010166 -0.014804 -0.064711 0.006022 0.006020 0.007417 0.009353 0.018381 0.002124 -0.001170 -0.002623 -0.009013 -0.022740 -0.033917 0.111645 0.001680 0.004337 0.004573 0.000632 -0.002771 -0.005647 -0.022315 0.006221 -0.000550 0.001603 -0.001887 0.000873 -0.001718 0.000777 -0.001615 0.000449 -0.002644 0.003121 0.000372 0.000060 -0.000076 0.000039 0.000186 0.000764 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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) GINC-N280 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_3a1_23_VAC/Cr_3a1_23_VAC.com auto generated 1 5 Version=ES64L-G09RevE.01 State=5-A HF=-1419.8339881 S2=6.018447 S2-1=0. 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