Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 114 C1[X(C17H14CoN3O5)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 385.13219999999984 0 1 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1;39/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423448/Gau-29808.inp" -scrdir="/localscratch/423448/" chk=Co_31a_30_OH_LSgas.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_31a_30_OH/Co_31a_30_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 59 16 12 16 12 12 12 12 12 12 16 16 14 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 58.9331978 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 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 7 0 0 0 0 0 0 0 0 0 0 0 2 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 (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= 12720 NPrTT= 69513 LenC2= 11069 LenP2D= 35726. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 481 RedAO= T EigKep= 2.93D-04 NBF= 481 NBsUse= 481 1.00D-06 EigRej= -1.00D+00 NBFU= 481 (5D, 7F) 14 15 16 23 24 25 26 27 34 35 36 37 38 40 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 29 30 31 32 33 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 11 12 39 6-31+g(d) 13 17 28 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 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 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 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 7 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 8 No pseudopotential on this center. 40 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 372 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 40 40 40 1.00e+00 60 F 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 0 385.13219999999984 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1;39/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.960288 0.000000 2.749430 1.242528 0.000000 1.945366 2.252770 1.307175 0.000000 2.736009 2.407019 1.505428 2.359367 0.000000 4.048825 3.049707 2.621779 3.698874 1.393608 0.000000 4.554640 4.430824 3.848917 4.734376 2.397241 1.401432 0.000000 4.052128 5.137836 4.263928 4.808020 2.776211 2.436992 1.400927 0.000000 2.739038 4.728943 3.636198 3.834869 2.362802 2.773979 2.395999 1.394251 0.000000 2.751981 5.835215 4.635632 4.430041 3.636153 4.263190 3.850081 2.624626 1.507076 0.000000 1.944234 5.669622 4.427167 3.861957 3.831847 4.805495 4.735366 3.702925 2.361760 1.310788 0.000000 3.960627 7.010843 5.833752 5.670130 4.728708 5.137987 4.433574 3.053663 2.408209 1.241133 2.255481 0.000000 1.843457 3.506540 2.346439 2.516904 1.336985 2.357921 2.711579 2.359934 1.337532 2.346232 2.514097 3.505746 0.000000 4.889573 2.869530 2.905739 4.157599 2.154190 1.083609 2.174548 3.426256 3.857366 5.343240 5.833901 6.217136 3.339959 0.000000 5.638946 5.164825 4.759022 5.740839 3.382857 2.153995 1.084328 2.153800 3.382240 4.761339 5.743076 5.169715 3.795899 2.504087 0.000000 4.893560 6.216824 5.343850 5.836528 3.859530 3.426714 2.174738 1.083573 2.155200 2.909475 4.163591 2.875843 3.341937 4.335932 2.505020 0.000000 1.949811 5.173277 4.146340 2.921813 4.575857 5.939073 6.503104 5.936418 4.571369 4.132767 2.903908 5.153088 3.792871 6.696601 7.587248 6.691366 0.000000 2.863236 5.193853 4.376646 3.095978 5.129116 6.506383 7.244283 6.841051 5.534962 5.257252 4.092934 6.300719 4.601410 7.127302 8.313900 7.663432 1.348134 0.000000 4.186710 6.416735 5.694783 4.406335 6.512311 7.892965 8.628728 8.181897 6.849081 6.422072 5.183197 7.374113 5.968776 8.493759 9.700777 8.965809 2.392692 1.391747 0.000000 4.727741 7.448787 6.627156 5.322917 7.291712 8.673484 9.279531 8.674473 7.292045 6.624123 5.319874 7.440046 6.570447 9.363683 10.363362 9.364153 2.778039 2.402428 1.396157 0.000000 4.202390 7.422313 6.459177 5.206055 6.886850 8.228910 8.680160 7.942045 6.550694 5.725739 4.421056 6.447987 5.997822 9.016675 9.757210 8.545715 2.393217 2.747249 2.405654 1.396678 0.000000 2.885880 6.358825 5.304859 4.125488 5.582744 6.897824 7.304382 6.563114 5.174947 4.412447 3.111274 5.228303 4.638503 7.724120 8.378480 7.185538 1.349141 2.331967 2.746751 2.402092 1.391162 0.000000 2.876912 4.441273 3.749282 2.565163 4.648965 5.985115 6.842463 6.613210 5.411864 5.397631 4.395589 6.509885 4.354493 6.501755 7.879376 7.505581 2.069111 1.082999 2.170527 3.400817 3.829042 3.289195 0.000000 5.003534 6.711736 6.146731 4.913209 7.104243 8.462438 9.288628 8.942365 7.653215 7.326747 6.130474 8.301326 6.702079 8.971806 10.341430 9.763718 3.362052 2.143601 1.083941 2.169588 3.401435 3.829957 2.500026 0.000000 5.812651 8.419671 7.651613 6.344676 8.363422 9.748048 10.364063 9.749955 8.364843 7.650954 6.344462 8.413930 7.655284 10.420988 11.447791 10.422975 3.862964 3.392151 2.159967 1.084925 2.160333 3.391739 4.312879 2.514273 0.000000 5.026892 8.369608 7.380598 6.160401 7.712601 9.018872 9.374036 8.544662 7.168188 6.203041 4.942409 6.775356 6.748262 9.845879 10.436076 9.061196 3.362570 3.830378 3.401454 2.170269 1.083875 2.142992 4.911419 4.321057 2.515012 0.000000 2.920374 6.604100 5.478762 4.447710 5.501047 6.720542 6.958190 6.097043 4.742222 3.831918 2.608998 4.527103 4.427230 7.617806 8.003060 6.618264 2.073063 3.291415 3.829632 3.400146 2.168480 1.083928 4.139094 4.912143 4.311508 2.496236 0.000000 1.999085 4.412104 3.389912 2.752392 3.438668 4.596887 5.096744 4.666337 3.523782 3.543288 2.853073 4.607458 2.788872 5.347481 6.111692 5.453190 2.759176 3.819696 4.889731 5.099087 4.319697 3.078044 4.092462 5.790058 6.113293 4.909266 2.768740 0.000000 2.886144 4.365500 3.612718 2.872918 4.131890 5.312346 6.046499 5.827247 4.753546 4.874710 4.095257 5.954107 3.822649 5.867712 7.030539 6.680729 3.064628 3.787593 4.667461 4.910517 4.345442 3.389049 4.053686 5.458314 5.835448 4.958923 3.366794 1.351800 0.000000 4.219889 5.301694 4.726621 4.160900 5.194262 6.214165 6.899339 6.721010 5.769259 5.875937 5.181540 6.844709 4.964127 6.687105 7.801341 7.508846 4.294156 4.992040 5.668277 5.710893 5.081331 4.328530 5.331215 6.433570 6.506901 5.483996 4.172254 2.400599 1.390702 0.000000 4.788480 6.151122 5.497286 5.088630 5.619036 6.461625 6.905580 6.613397 5.782396 5.801898 5.292982 6.590428 5.260502 7.005639 7.730708 7.253581 5.083089 6.005181 6.710840 6.584205 5.716789 4.900798 6.411786 7.570548 7.374390 5.927898 4.438152 2.791140 2.402879 1.396013 0.000000 4.278014 6.174220 5.335546 5.004315 5.101037 5.857361 6.053118 5.570768 4.773904 4.684613 4.353254 5.348479 4.525055 6.552522 6.869086 6.092058 4.881824 6.011497 6.858686 6.716411 5.680546 4.665744 6.423696 7.808539 7.590164 5.869335 3.967726 2.399488 2.740838 2.399678 1.394919 0.000000 2.966344 5.363726 4.358182 3.967303 4.019017 4.905831 5.095286 4.502485 3.526112 3.401330 3.017902 4.215546 3.252555 5.720878 6.017150 5.096835 3.820210 5.018674 6.016352 6.014861 5.009410 3.794357 5.371355 6.980390 6.985627 5.365590 3.114375 1.348663 2.323915 2.740992 2.403159 1.392085 0.000000 2.873387 3.934859 3.297982 2.359182 4.166737 5.439275 6.341309 6.226123 5.121618 5.308141 4.435964 6.463516 4.011297 5.904513 7.345399 7.154590 2.761157 3.112470 3.975988 4.455916 4.197208 3.375628 3.247019 4.635345 5.368597 4.974404 3.681395 2.073520 1.082905 2.163327 3.397162 3.822967 3.284975 0.000000 5.019698 5.622074 5.239694 4.658879 5.925595 6.946229 7.751878 7.679356 6.741777 6.894691 6.144852 7.894354 5.837584 7.302185 8.635321 8.508799 4.871844 5.336017 5.842641 5.907595 5.470083 4.929901 5.643747 6.481650 6.591610 5.870430 4.939664 3.367356 2.140888 1.083954 2.169956 3.396798 3.824027 2.486526 0.000000 5.873140 7.012745 6.457755 6.100739 6.591759 7.346242 7.766857 7.514858 6.768128 6.787432 6.320283 7.501150 6.293513 7.825553 8.524769 8.105886 6.093398 6.972597 7.580088 7.369391 6.507135 5.820624 7.401932 8.412562 8.075057 6.606246 5.346186 3.876021 3.393176 2.161549 1.084881 2.160641 3.393686 4.308343 2.517574 0.000000 5.106515 7.043297 6.201904 5.966958 5.776206 6.361755 6.351165 5.788153 5.152299 4.988043 4.851478 5.428874 5.153809 7.077125 7.065559 6.139546 5.782522 6.975630 7.808801 7.576110 6.444868 5.455792 7.413314 8.789629 8.422911 6.507567 4.626773 3.365271 3.823772 3.397243 2.169482 1.083883 2.141446 4.905223 4.319275 2.517460 0.000000 3.032597 5.743872 4.651711 4.364888 3.985923 4.729887 4.636994 3.810510 2.870607 2.555246 2.467824 3.215033 3.005767 5.660943 5.530411 4.251740 4.119438 5.395787 6.448200 6.433718 5.356217 4.075252 5.729102 7.439180 7.424424 5.673566 3.261563 2.079388 3.290689 3.822288 3.390183 2.153953 1.081643 4.147587 4.904873 4.299249 2.471368 0.000000 1.885017 4.402682 3.348334 2.697735 3.350048 4.488057 4.942350 4.471121 3.329688 3.316811 2.715709 4.345488 2.667334 5.262770 5.956754 5.235685 2.641440 2.931856 4.187488 4.988825 4.801455 3.738324 2.601426 4.773283 6.006222 5.717380 4.044334 3.880409 4.625473 6.003597 6.663958 6.140266 4.794528 4.321754 6.696932 7.747391 6.915306 4.656135 0.000000 2.373755 4.517184 3.483564 3.181050 3.122154 4.032777 4.311245 3.820371 2.854100 3.011414 2.808400 3.945088 2.451007 4.846862 5.268168 4.528929 3.519351 3.902382 5.152353 5.919096 5.649474 4.524669 3.525094 5.720359 6.933458 6.508176 4.667547 4.319358 5.210291 6.559440 7.097717 6.438505 5.060905 5.014783 7.318131 8.179933 7.120928 4.753474 0.971449 0.000000 C17H14CoN3O5 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 0 385.13219999999984 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1;39/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2832283 0.1770157 0.1703234 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= 503 503 506 506 507 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1341.81155851325 -1341.81847646748 -0.006917954231 -1341.82902438234 -0.010547914858 -1341.72883971897 0.100184663369 -1341.81938932557 -0.090549606598 -1341.83292546271 -0.013536137141 -1341.83320000934 -0.000274546624 -1341.83320322273 -0.000003213398 -1341.83320469177 -0.000001469031 -1341.83320475529 -0.000000063525 -1341.83320478137 -0.000000026077 -1341.83320478534 -0.000000003971 -1341.83320478606 -0.000000000728 -1341.83320478626 -0.000000000198 -1341.83320478635 -0.000000000088 -1341.83320478634 0.000000000011 -1341.83320479 16 -0.0000 1.274761638593e+03 -8.589695222830e+03 3.245998445909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 813531 IEndB= 813531 NGot= 13421772800 MDV= 13421225126 LenX= 13421225126 LenY= 13420963494 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. -0.0000 alpha 93 94 95 96 97 98 99 100 101 102 O O O O O V V V V V -0.239487 -0.237837 -0.229554 -0.226839 -0.196186 -0.087663 -0.082969 -0.081056 -0.078939 -0.069357 2.811611 4.898993 4.153607 2.784996 3.564160 2.121510 1.643122 6.865530 1.778484 3.073636 beta 93 94 95 96 97 98 99 100 101 102 O O O O O V V V V V -0.239487 -0.237837 -0.229554 -0.226839 -0.196186 -0.087663 -0.082969 -0.081056 -0.078939 -0.069357 2.811611 4.898993 4.153607 2.784996 3.564160 2.121510 1.643122 6.865530 1.778484 3.073636 1.274761638593D+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 Co O C O C C C C C C O O N 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 59 17 13 17 13 13 13 13 13 13 17 17 14 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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) GINC-N83 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_31a_30_OH/Co_31a_30_OH.com auto generated 0 1 Version=ES64L-G09RevE.01 State=1-A HF=-1341.8332048 S2=0. S2-1=0. S2A=0. 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