Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 141 C1[X(C22H17CoN4O5)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 459.19239999999985 0 1 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,30,32,29,33,28;42,41,43,40,44,39;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:49CoO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;s40;s41;s42;s39s43;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423658/Gau-11314.inp" -scrdir="/localscratch/423658/" chk=Co_oct_desorbed_6_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_oct_desorbed_6_OH/Co_oct_desorbed_6_ 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 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 16 1 14 12 12 12 12 12 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 15.9949146 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 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 0 1 2 0 0 0 0 0 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 (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= 18721 NPrTT= 103455 LenC2= 16024 LenP2D= 50330. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 584 RedAO= T EigKep= 1.86D-04 NBF= 584 NBsUse= 584 1.00D-06 EigRej= -1.00D+00 NBFU= 584 (5D, 7F) 20 21 22 23 24 25 27 34 35 36 37 38 45 46 47 48 49 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 15 29 30 31 32 33 40 41 42 43 44 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 16 17 26 6-31+g(d) 18 19 28 39 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 8 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 7 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 1 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. 0.10000e-02 0.10000e-05 F 1 454 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 49 49 49 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 0 0 0 0 0 0 0 0 0 459.19239999999985 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,30,32,29,33,28;42,41,43,40,44,39;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:49CoO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;s40;s41;s42;s39s43;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.961386 0.000000 2.756071 1.241246 0.000000 1.944571 2.253495 1.309063 0.000000 2.753417 2.408115 1.505728 2.358418 0.000000 4.072289 3.032945 2.608613 3.688254 1.390922 0.000000 4.586500 4.414904 3.836827 4.724529 2.389850 1.401715 0.000000 4.091610 5.124499 4.254425 4.802042 2.765462 2.434645 1.397132 0.000000 2.778719 4.732794 3.641375 3.839853 2.364412 2.786334 2.405544 1.401449 0.000000 2.813600 5.833538 4.639028 4.450113 3.619801 4.243600 3.819889 2.593567 1.472011 0.000000 4.161352 7.155710 5.985097 5.835116 4.858158 5.248484 4.509872 3.125287 2.523040 1.391173 0.000000 4.773284 8.203824 6.988912 6.626059 6.019612 6.556310 5.891208 4.513924 3.779551 2.400130 1.395565 0.000000 4.321345 8.103092 6.863883 6.260633 6.157182 6.950388 6.540344 5.247185 4.208120 2.739729 2.397837 1.388667 0.000000 3.039683 6.934566 5.701955 4.979792 5.203030 6.187754 6.044967 4.912854 3.645669 2.345738 2.765711 2.418781 1.404014 0.000000 3.441072 7.344909 6.172280 5.204403 6.016952 7.171598 7.246909 6.239202 4.897284 3.764412 4.288456 3.789908 2.502277 1.527180 0.000000 4.263826 8.136777 6.981704 5.923089 6.909373 8.087056 8.166197 7.135952 5.796912 4.618651 5.002746 4.320014 2.981478 2.370842 1.262941 0.000000 3.575246 7.204786 6.106214 5.143320 6.076595 7.257649 7.446514 6.555698 5.234348 4.287180 4.944325 4.577985 3.386516 2.375731 1.266712 2.269746 0.000000 2.001103 5.708285 4.469817 3.911201 3.865721 4.844894 4.772709 3.741744 2.394102 1.376221 2.421202 2.797213 2.397522 1.348148 2.511201 3.430696 3.030971 0.000000 1.868540 3.510906 2.351369 2.519107 1.340268 2.368054 2.718211 2.362440 1.341060 2.333985 3.646505 4.726827 4.817867 3.891671 4.817733 5.720077 4.999127 2.545884 0.000000 4.904849 2.844293 2.886919 4.140627 2.153159 1.083493 2.177626 3.425166 3.869534 5.323839 6.325797 7.639217 8.021346 7.217216 8.130412 9.040078 8.153713 5.871146 3.348642 0.000000 5.670776 5.149061 4.747412 5.730600 3.377796 2.156059 1.084283 2.147892 3.389231 4.726030 5.218170 6.611177 7.392785 7.011763 8.264307 9.182922 8.467156 5.777494 3.802482 2.511667 0.000000 4.944949 6.201130 5.335303 5.835673 3.848649 3.417688 2.160648 1.083213 2.166259 2.890572 2.910174 4.273399 5.248998 5.203586 6.638485 7.498141 7.030760 4.212219 3.348654 4.326145 2.481124 0.000000 4.940953 7.486565 6.390723 6.438761 5.101833 5.204687 4.221283 2.841762 2.760522 2.147745 1.083306 2.164539 3.390173 3.848414 5.370775 6.071957 5.992011 3.394013 4.057620 6.241124 4.736955 2.275115 0.000000 5.854243 9.219856 8.016859 7.694689 6.981201 7.403867 6.603383 5.206493 4.673464 3.388760 2.157507 1.084349 2.154389 3.407070 4.654687 5.048389 5.451372 3.881521 5.720713 8.479152 7.211229 4.767497 2.504637 0.000000 5.178586 9.052709 7.814812 7.116998 7.189768 8.021544 7.622320 6.322614 5.289567 3.822745 3.392629 2.160310 1.083732 2.146071 2.654141 2.805554 3.545516 3.361748 5.851959 9.088631 8.466367 6.281160 4.307046 2.505315 0.000000 1.875405 5.005661 3.999772 2.765621 4.476052 5.848873 6.455753 5.936601 4.581120 4.249632 5.420227 5.618463 4.733162 3.350805 2.884705 3.390101 2.901384 3.020737 3.740581 6.578575 7.539609 6.730362 6.360279 6.666858 5.280477 0.000000 2.345924 5.597409 4.590375 3.427871 4.970844 6.314425 6.843046 6.240089 4.870521 4.376199 5.455935 5.507647 4.501748 3.133657 2.379187 3.044278 2.066489 3.057861 4.153157 7.076730 7.921066 6.971858 6.446768 6.531150 4.945322 0.973621 0.000000 1.990509 4.620621 3.541298 2.810550 3.518119 4.646569 5.047674 4.520971 3.360825 3.310894 4.408396 4.959628 4.608553 3.581069 4.085428 4.407661 4.720843 2.776996 2.763171 5.441359 6.060209 5.263513 5.102378 5.942836 5.408339 2.663598 3.469556 0.000000 2.954117 4.323507 3.442083 3.105082 3.373506 4.252135 4.701205 4.431278 3.601211 3.956582 4.980874 5.741511 5.643400 4.760716 5.411529 5.708487 6.041065 3.820859 3.018059 4.909627 5.605672 5.195132 5.442536 6.652707 6.499007 3.855845 4.718087 1.349705 0.000000 4.266390 5.438519 4.707893 4.397092 4.642422 5.332128 5.657584 5.379927 4.707549 4.939407 5.730761 6.380561 6.333234 5.630533 6.260345 6.320082 7.047807 4.878013 4.329955 5.907343 6.437460 5.995574 6.108762 7.170704 7.095775 4.903522 5.785204 2.399841 1.391333 0.000000 4.780835 6.605784 5.790248 5.239903 5.750588 6.542667 6.764815 6.270627 5.457780 5.322796 5.940732 6.298447 6.101340 5.519378 5.994397 5.781990 6.935251 5.086515 5.202923 7.201633 7.573335 6.771482 6.427652 7.010216 6.691297 5.019516 5.840947 2.791596 2.402932 1.395155 0.000000 4.215328 6.797286 5.836862 5.048251 5.824893 6.801690 7.006253 6.323815 5.281906 4.829989 5.439623 5.557008 5.110521 4.488086 4.771218 4.436730 5.766647 4.312723 5.038186 7.574706 7.916370 6.814398 6.120538 6.305904 5.586649 4.123103 4.836121 2.399258 2.739215 2.398132 1.395042 0.000000 2.883042 5.897916 4.834861 3.948102 4.835980 5.948321 6.220382 5.512740 4.308872 3.829012 4.660241 4.847834 4.282270 3.390283 3.658247 3.601219 4.538245 3.097227 3.944361 6.775262 7.214168 6.100600 5.461847 5.748190 4.872504 2.833578 3.533077 1.350529 2.323789 2.741162 2.404043 1.391402 0.000000 3.024759 3.446761 2.666777 2.720736 2.554458 3.320912 3.940765 3.957807 3.333271 4.078680 5.190135 6.146259 6.169830 5.254694 5.980786 6.450516 6.452522 4.123030 2.590821 3.880392 4.815767 4.835537 5.528698 7.072828 7.108041 4.240861 5.072530 2.084121 1.081454 2.149179 3.387380 3.820480 3.292762 0.000000 5.092549 5.574467 5.032259 4.953736 4.947591 5.410381 5.743808 5.665235 5.231067 5.668164 6.417397 7.179748 7.264422 6.609027 7.307479 7.398845 8.065496 5.771820 4.873737 5.836023 6.389685 6.260721 6.648236 7.922680 8.061721 5.854463 6.755072 3.365144 2.139907 1.083855 2.170301 3.396197 3.823996 2.463094 0.000000 5.865546 7.517252 6.774302 6.266515 6.731305 7.432743 7.604724 7.130421 6.415925 6.266749 6.755574 7.050568 6.901375 6.443213 6.900312 6.563501 7.895246 6.093178 6.230653 8.044145 8.339922 7.555404 7.171493 7.661158 7.415920 6.036879 6.849119 3.876481 3.393314 2.160834 1.084888 2.161477 3.394588 4.295258 2.518630 0.000000 5.016129 7.812672 6.839527 5.969348 6.839314 7.835090 7.984016 7.209672 6.139264 5.494810 5.942005 5.815664 5.249479 4.780565 4.879994 4.272791 5.957408 4.894205 5.975298 8.634253 8.890993 7.620339 6.665970 6.461547 5.523167 4.647746 5.243095 3.364903 3.822144 3.395870 2.169574 1.083915 2.139718 4.903043 4.319295 2.518643 0.000000 2.874075 6.354421 5.243651 4.221015 5.274176 6.465092 6.714588 5.901570 4.587288 3.849954 4.629736 4.572864 3.732711 2.756529 2.694282 2.548711 3.614166 2.824732 4.255903 7.337077 7.743368 6.453665 5.566907 5.483888 4.183056 2.364627 2.839943 2.070185 3.283016 3.821857 3.397716 2.164790 1.081690 4.148678 4.903928 4.309637 2.486846 0.000000 1.965754 4.231855 3.249301 2.713394 3.313577 4.475198 5.027888 4.659054 3.542153 3.632375 4.869109 5.421084 4.925164 3.691398 3.831497 4.944222 3.308544 2.889929 2.743462 5.193393 6.039803 5.481464 5.613419 6.464022 5.697010 2.719752 2.539165 3.954873 4.838814 6.192830 6.743760 6.105116 4.729930 4.674579 6.950352 7.828141 6.810042 4.444676 0.000000 2.935566 5.085739 4.140333 3.893684 3.789948 4.657982 4.914011 4.421720 3.493944 3.494097 4.499801 5.045800 4.721341 3.752270 4.117260 5.353738 3.523085 3.057528 3.137884 5.430038 5.827268 5.072483 5.151414 5.997352 5.493013 3.864026 3.511567 4.854824 5.709403 7.051105 7.600280 6.947014 5.585999 5.503870 7.785606 8.674849 7.615679 5.250812 1.349642 0.000000 4.243925 5.835815 5.088323 4.928059 4.851020 5.566123 5.839054 5.479042 4.742272 4.775079 5.631223 6.087425 5.750538 4.891912 5.060270 6.300631 4.210755 4.380238 4.413368 6.195609 6.635244 6.059495 6.210784 6.947612 6.401103 4.920493 4.420192 6.203394 7.047099 8.404791 8.966924 8.286871 6.911647 6.780578 9.117616 10.044830 8.921691 6.504158 2.397614 1.390915 0.000000 4.752280 5.829830 5.277847 5.034200 5.416799 6.224318 6.747211 6.563187 5.780351 5.893224 6.868427 7.290650 6.798758 5.792216 5.660685 6.821225 4.643846 5.312052 5.186119 6.697112 7.554304 7.253462 7.499916 8.191784 7.381438 5.069612 4.542218 6.737894 7.581458 8.951732 9.523561 8.833372 7.445678 7.290764 9.658016 10.607078 9.460732 7.010443 2.788178 2.402740 1.395243 0.000000 4.185265 5.060007 4.570575 4.138669 5.067269 6.069761 6.820138 6.717434 5.795860 5.964998 7.111896 7.552841 6.935167 5.738255 5.436237 6.482742 4.462856 5.198977 4.932830 6.486675 7.712814 7.542563 7.823653 8.540726 7.529274 4.215448 3.796411 6.085777 6.914427 8.258205 8.821194 8.154426 6.792874 6.652280 8.964443 9.893146 8.793070 6.395989 2.397949 2.741483 2.399667 1.395318 0.000000 2.853223 4.201945 3.505099 2.866542 4.054284 5.231613 6.015228 5.847653 4.793161 4.960549 6.209136 6.697518 6.072845 4.776677 4.560077 5.562207 3.814187 4.118453 3.814800 5.749020 6.995650 6.729788 6.963730 7.740229 6.740379 2.948097 2.714836 4.708476 5.549664 6.880900 7.433169 6.793776 5.443445 5.349378 7.610752 8.504211 7.469838 5.121273 1.351566 2.327454 2.743033 2.403774 1.391073 0.000000 3.010894 5.469444 4.429179 4.279341 3.727059 4.442754 4.400827 3.675356 2.791148 2.646834 3.509914 4.127355 4.015869 3.262312 3.995804 5.226682 3.672715 2.524053 2.850402 5.341528 5.286675 4.183703 4.112309 5.042892 4.871137 4.210542 3.933487 4.701692 5.514313 6.794364 7.317934 6.693614 5.396478 5.350458 7.518897 8.364637 7.354363 5.114065 2.082147 1.081764 2.152813 3.389819 3.822943 3.294518 0.000000 5.074242 6.671338 5.931127 5.878542 5.491131 6.015015 6.078189 5.656547 5.096517 5.072933 5.705729 6.124139 5.930962 5.299436 5.596190 6.848828 4.788500 4.877798 5.019315 6.656041 6.761838 6.073035 6.175862 6.864601 6.543433 5.852419 5.320489 6.970632 7.791658 9.127785 9.682956 9.002991 7.651546 7.515087 9.824139 10.747509 9.614832 7.233442 3.363566 2.139637 1.083751 2.170032 3.397175 3.825839 2.468896 0.000000 5.836874 6.667319 6.228454 6.045198 6.379109 7.087509 7.590108 7.456153 6.762660 6.878124 7.778385 8.160540 7.678706 6.745106 6.556852 7.701498 5.467241 6.336047 6.215786 7.484628 8.323908 8.099168 8.370926 9.008340 8.200449 6.084546 5.508921 7.821689 8.656562 10.029649 10.606283 9.903742 8.514809 8.339111 10.722869 11.689461 10.511044 8.048508 3.872987 3.392834 2.160593 1.084809 2.160882 3.393780 4.298253 2.517818 0.000000 4.986445 5.411628 5.116130 4.655773 5.831961 6.835519 7.700436 7.693176 6.779662 6.981919 8.156575 8.573233 7.889475 6.655296 6.199792 7.149655 5.184572 6.157979 5.825397 7.137185 8.575942 8.555409 8.882304 9.568428 8.433607 4.760988 4.369547 6.782206 7.575230 8.884301 9.439779 8.783630 7.458641 7.306089 9.567520 10.492056 9.400289 7.058861 3.364475 3.824445 3.396995 2.169721 1.083884 2.139672 4.905474 4.319567 2.517541 0.000000 2.843474 3.891818 3.289639 2.408690 4.175876 5.448759 6.375592 6.280044 5.179191 5.380819 6.692119 7.173117 6.480371 5.108088 4.766349 5.590327 4.152633 4.450623 4.045525 5.892874 7.380540 7.224199 7.474586 8.242814 7.127393 2.547835 2.558589 4.405235 5.192221 6.453054 6.983224 6.386039 5.108905 5.040589 7.170210 8.024526 7.063047 4.855070 2.070883 3.285514 3.823535 3.398502 2.166091 1.081452 4.148076 4.905595 4.310199 2.489532 0.000000 C22H17CoN4O5 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 0 459.19239999999985 AuxInfo=1/1/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,30,32,29,33,28;42,41,43,40,44,39;1;26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17.1,18.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:49CoO1C3OC3C3C3C3C3C3C3C3C3C3C3O1O1NNHHHHHHOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;s40;s41;s42;s39s43;s40;s41;s42;s43;s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1699560 0.1589522 0.1286760 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= 607 607 607 607 613 MxSgAt= 49 MxSgA2= 49. 1 open 1 1 1 -1588.88326363007 -1588.52016284447 0.363100785605 -1588.86950950631 -0.349346661843 -1588.91984304181 -0.050333535494 -1588.92546390080 -0.005620858998 -1588.92627472147 -0.000810820661 -1588.92709948121 -0.000824759748 -1588.92733725442 -0.000237773208 -1588.92735292918 -0.000015674758 -1588.92735997813 -0.000007048953 -1588.92736266852 -0.000002690388 -1588.92736411793 -0.000001449408 -1588.92736444184 -0.000000323913 -1588.92736448995 -0.000000048110 -1588.92736449665 -0.000000006695 -1588.92736449779 -0.000000001146 -1588.92736449805 -0.000000000259 -1588.92736449811 -0.000000000061 -1588.92736449811 -0.000000000002 -1588.92736450 19 -0.0000 1.520114741953e+03 -1.123193757279e+04 4.361197583279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1188537 IEndB= 1188537 NGot= 13421772800 MDV= 13420973508 LenX= 13420973508 LenY= 13420588488 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 113 114 115 116 117 118 119 120 121 122 O O O O O V V V V V -0.237858 -0.199968 -0.194640 -0.191176 -0.181794 -0.114397 -0.101135 -0.096578 -0.071672 -0.070249 3.598920 2.398388 2.327521 3.421976 2.391799 1.763705 1.931174 6.694538 3.594905 3.237644 beta 113 114 115 116 117 118 119 120 121 122 O O O O O V V V V V -0.237858 -0.199968 -0.194640 -0.191176 -0.181794 -0.114397 -0.101135 -0.096578 -0.071672 -0.070249 3.598920 2.398388 2.327521 3.421976 2.391799 1.763705 1.931174 6.694538 3.594905 3.237644 1.520114741953D+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 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 O H N C C C C C 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 17 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 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2.54682 2.55223 2.55594 2.56786 2.56883 2.58042 2.59097 2.59945 2.60402 2.61295 2.61698 2.63179 2.64962 2.65187 2.65566 2.66904 2.67980 2.69014 2.69897 2.70957 2.71084 2.72170 2.73157 2.73631 2.74009 2.75076 2.75407 2.75931 2.78783 2.79048 2.80000 2.80400 2.82139 2.83741 2.84285 2.85823 2.87147 2.88727 2.89946 2.91459 2.92126 2.98732 3.01590 3.02088 3.04736 3.07300 3.09677 3.10310 3.11318 3.11820 3.13291 3.16948 3.17547 3.18691 3.21244 3.22474 3.24255 3.24527 3.25006 3.26453 3.26809 3.27210 3.28083 3.30206 3.31402 3.32163 3.35166 3.35335 3.37418 3.40498 3.43666 3.46607 3.47902 3.58025 3.59723 3.72880 3.79931 3.87061 3.95748 3.96185 6.69697 6.70004 6.70822 6.71019 6.72458 6.73445 6.75252 42.91106 1-A. -0.7650 6.6015 12.8981 14.5095 -149.3962 -215.5123 -176.2092 -24.9533 0.4430 -2.2179 30.9764 -35.1398 4.1634 -24.9533 0.4430 -2.2179 26.8992 129.7888 75.2023 -21.8617 -24.5864 -42.3196 -5.4364 1.5315 122.5297 68.2231 -4535.3372 -5281.7468 -2786.7400 -414.3285 79.9106 -182.4298 -36.3624 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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)|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) GINC-N118 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 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