Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 153 C1[X(C26H18CoN4O4)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 491.2357999999998 0 4 AuxInfo=1/0/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,32,30,33,28,27,35,29,34,26;46,45,47,44,48,43;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16.1,17.1,18.1;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:53CoO1C3O1C3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s35;s1;s43;s44;s45;s46;s43s47;s44;s45;s46;s47;s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423475/Gau-38934.inp" -scrdir="/localscratch/423475/" chk=Co_pbp_5_VAC_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/Co_pbp_5_VAC/Co_pbp_5_VAC.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 59 16 12 16 12 12 12 12 12 12 12 12 12 12 12 16 16 14 14 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 58.9331978 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 12.0000000 15.9949146 15.9949146 14.0030740 14.0030740 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 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 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 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= 21528 NPrTT= 120976 LenC2= 16854 LenP2D= 52362. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 627 RedAO= T EigKep= 3.34D-04 NBF= 627 NBsUse= 627 1.00D-06 EigRej= -1.00D+00 NBFU= 627 (5D, 7F) 20 21 22 23 24 25 36 37 38 39 40 41 42 49 50 51 52 53 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 15 27 28 29 30 31 32 33 34 35 44 45 46 47 48 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 16 17 6-31+g(d) 18 19 26 43 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 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 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 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 6 No pseudopotential on this center. 35 6 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 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 7 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 6 No pseudopotential on this center. 48 6 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 1 491 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 C26H18CoN4O4(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 0 491.2357999999998 AuxInfo=1/0/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,32,30,33,28,27,35,29,34,26;46,45,47,44,48,43;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16.1,17.1,18.1;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:53CoO1C3O1C3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s35;s1;s43;s44;s45;s46;s43s47;s44;s45;s46;s47;s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1504145 0.0893687 0.0865139 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= 633 637 646 646 647 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -1666.77794998918 -1666.78569603993 -0.007746050755 -1666.80366360270 -0.017967562764 -1666.80451066674 -0.000847064040 -1666.80615819995 -0.001647533218 -1666.80625282163 -0.000094621672 -1666.80627691216 -0.000024090529 -1666.80628045905 -0.000003546896 -1666.80628150158 -0.000001042526 -1666.80628210858 -0.000000607000 -1666.80628233131 -0.000000222730 -1666.80628239366 -0.000000062352 -1666.80628241907 -0.000000025406 -1666.80628243968 -0.000000020615 -1666.80628245492 -0.000000015239 -1666.80628246127 -0.000000006353 -1666.80628246439 -0.000000003118 -1666.80628246772 -0.000000003332 -1666.80628247287 -0.000000005146 -1666.80628248081 -0.000000007944 -1666.80628248551 -0.000000004702 -1666.80628248917 -0.000000003651 -1666.80628249085 -0.000000001688 -1666.80628249370 -0.000000002842 -1666.80628249668 -0.000000002982 -1666.80628249716 -0.000000000477 -1666.80628249719 -0.000000000038 -1666.80628249721 -0.000000000013 -1666.80628249722 -0.000000000010 -1666.80628249717 0.000000000045 -1666.80628250 30 3.7586 1.598469134760e+03 -1.175511407774e+04 4.556485342299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1368186 IEndB= 1368186 NGot= 13421772800 MDV= 13420853061 LenX= 13420853061 LenY= 13420408839 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. 3.7586 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 -0.245005 -0.230584 -0.228431 -0.219621 -0.216696 -0.209843 -0.194201 -0.192555 -0.095295 -0.077393 -0.075281 -0.064260 -0.060132 4.396088 1.397494 2.712835 2.381908 2.533120 3.266777 3.247632 2.884608 1.627290 1.468092 1.529811 1.717391 1.597275 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 -0.222563 -0.218237 -0.205472 -0.198544 -0.197394 -0.093971 -0.081255 -0.075238 -0.073872 -0.061037 -0.055819 -0.047685 -0.043301 2.663439 2.433371 4.458431 2.945893 2.728037 1.697549 3.665510 1.764523 2.593736 1.896278 2.820678 1.994094 6.785583 1.598469134760D+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 Co O C O C C C C C C C C C C C O O N N 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 59 17 13 17 13 13 13 13 13 13 13 13 13 13 13 17 17 14 14 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 0.00000 0.00246 -0.00060 0.04645 -0.00230 0.00179 -0.00047 0.00222 -0.00143 -0.00142 0.00221 -0.00045 0.00180 -0.00226 -0.00064 0.04587 0.00245 0.08919 0.08879 0.00040 0.00008 0.00039 0.00039 0.00008 0.00040 0.07205 -0.00121 0.00172 -0.00048 0.00031 -0.00034 0.00038 -0.00009 0.00313 0.00024 0.00046 0.00018 -0.00002 0.00003 0.00001 0.00003 0.00097 0.07172 0.00062 0.00303 -0.00071 0.00181 -0.00170 0.00089 0.00016 0.00007 0.00019 0.00054 0.00133 -0.49618 -0.22487 -9.38636 -0.86198 0.67247 -0.17597 0.83307 -0.53769 -0.53376 0.82875 -0.16883 0.67556 -0.84835 -0.24003 -9.26855 -0.49499 9.60538 9.56328 0.59716 0.12182 0.58205 0.57926 0.11853 0.60011 7.75976 -0.45304 0.64343 -0.17854 0.11451 -0.12861 0.14156 -0.03308 1.17329 0.08993 0.68650 0.27012 -0.03423 0.04963 0.02133 0.04900 1.45105 7.72460 0.23160 1.13446 -0.26725 0.68007 -0.63736 1.32944 0.24464 0.10876 0.28336 0.80178 0.00048 -0.17705 -0.08024 -3.34929 -0.30758 0.23996 -0.06279 0.29726 -0.19186 -0.19046 0.29572 -0.06024 0.24106 -0.30271 -0.08565 -3.30725 -0.17662 3.42744 3.41242 0.21308 0.04347 0.20769 0.20669 0.04229 0.21413 2.76887 -0.16166 0.22959 -0.06371 0.04086 -0.04589 0.05051 -0.01180 0.41866 0.03209 0.24496 0.09639 -0.01221 0.01771 0.00761 0.01749 0.51777 2.75633 0.08264 0.40480 -0.09536 0.24266 -0.22743 0.47438 0.08729 0.03881 0.10111 0.28610 0.00044 -0.16551 -0.07501 -3.13095 -0.28753 0.22431 -0.05870 0.27788 -0.17935 -0.17804 0.27644 -0.05632 0.22534 -0.28298 -0.08007 -3.09165 -0.16511 3.20401 3.18997 0.19919 0.04063 0.19415 0.19322 0.03954 0.20017 2.58838 -0.15112 0.21462 -0.05956 0.03820 -0.04290 0.04722 -0.01103 0.39137 0.03000 0.22899 0.09010 -0.01142 0.01656 0.00711 0.01635 0.48402 2.57665 0.07725 0.37842 -0.08915 0.22685 -0.21260 0.44345 0.08160 0.03628 0.09452 0.26745 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 -0.892211 -0.016749 -0.016378 -0.154146 -0.021461 -0.003648 -0.007598 -0.002544 -0.017791 -0.020774 -0.003902 -0.009218 -0.005010 -0.022852 -0.022318 -0.085666 -0.022663 -0.076054 -0.041362 -0.002707 -0.001365 -0.001998 -0.002175 -0.001902 -0.003386 0.141619 0.011771 0.006835 0.007910 0.002434 0.003432 0.002324 0.005838 0.012911 0.033197 -0.000453 0.002536 0.002063 0.001463 0.001801 0.003954 0.020948 0.091100 0.003065 0.003138 0.006823 0.008732 0.030584 -0.011499 -0.000250 0.002368 0.005969 0.024400 0.649217 0.001325 0.020813 0.270351 0.012790 -0.002637 0.000329 -0.006994 -0.002535 0.001950 0.003035 0.008185 0.010932 0.035168 0.029077 0.019504 0.032576 0.110086 -0.090559 0.000988 -0.001296 -0.002799 -0.000138 0.002380 0.006402 -0.068568 -0.015122 -0.003578 -0.005388 -0.000588 -0.002871 -0.000560 -0.004290 -0.005660 -0.022203 -0.009593 -0.002674 -0.001235 -0.000785 -0.000935 -0.002430 -0.014147 -0.063252 -0.016420 -0.004005 -0.006902 -0.004042 -0.018994 -0.009941 -0.002419 -0.001880 -0.003036 -0.012606 0.242994 0.015424 -0.004435 -0.116205 0.008671 0.006285 0.007269 0.009537 0.020326 0.018824 0.000866 0.001033 -0.005922 -0.012315 -0.006759 0.066162 -0.009913 -0.034032 0.131920 0.001719 0.002661 0.004797 0.002313 -0.000478 -0.003016 -0.073051 0.003351 -0.003256 -0.002522 -0.001845 -0.000561 -0.001765 -0.001548 -0.007251 -0.010994 0.010046 0.000138 -0.000828 -0.000678 -0.000866 -0.001524 -0.006800 -0.027848 0.013355 0.000868 0.000080 -0.004690 -0.011590 0.021441 0.002669 -0.000487 -0.002933 -0.011794 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 0.594328 -0.004959 -0.005843 0.022566 -0.010620 -0.002951 -0.000435 -0.000118 0.006245 0.006806 0.003946 0.002288 0.002728 -0.001067 -0.005040 -0.064936 0.007578 0.048781 -0.028053 -0.001674 -0.000472 0.000630 0.001797 0.000975 0.000498 -0.009238 -0.006459 -0.002035 -0.000355 -0.000282 0.000300 0.000375 0.001394 0.000954 0.007037 -0.006131 -0.001376 -0.000301 0.000080 0.000437 0.001510 0.009128 -0.033845 -0.006250 -0.003448 -0.001360 -0.001209 0.001199 -0.005273 -0.001602 -0.000712 0.000186 0.005233 0.137787 0.016110 0.011185 -0.014985 0.014860 0.003994 0.007851 0.005910 0.021335 0.017252 0.002566 0.004430 -0.000090 0.008468 0.003524 0.103733 0.004808 0.018593 0.094471 0.002014 0.002025 0.003264 0.002529 0.000723 0.000211 -0.048555 -0.018801 -0.006128 -0.002387 -0.000986 -0.000238 0.000615 0.002064 -0.000264 0.007084 -0.016552 -0.004134 -0.001207 -0.000112 0.000707 0.002935 0.019055 -0.099218 -0.021077 -0.009282 -0.004633 -0.004582 -0.002046 -0.012522 -0.004177 -0.002286 -0.000879 0.006936 -0.502326 -0.020119 -0.016983 0.048502 -0.018835 -0.007909 -0.002874 -0.000618 0.009884 0.014580 0.008611 0.004656 0.004543 0.001760 -0.007890 -0.193103 0.008993 0.123485 -0.063936 -0.004374 -0.001212 0.001635 0.004056 0.002213 0.000662 -0.005554 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N202 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_pbp_5_VAC/Co_pbp_5_VAC.com auto generated 0 4 Version=ES64L-G09RevE.01 State=4-A HF=-1666.8062825 S2=3.75862 S2-1=0. 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