Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 132 C1[X(C21H15CoN6O3)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 443.19629999999995 0 1 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:46CoOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s1s28;s29;s30;s1s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423311/Gau-67826.inp" -scrdir="/localscratch/423311/" chk=Co_32a_32_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_32a_32_OH/Co_32a_32_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 41 42 43 44 45 46 59 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 1 58.9331978 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 7 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 1 1 1 1 1 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 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 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= 16836 NPrTT= 94128 LenC2= 13991 LenP2D= 44587. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 560 RedAO= T EigKep= 1.21D-04 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 (5D, 7F) 19 20 21 22 23 24 25 26 39 40 41 42 43 44 46 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 27 28 30 31 33 34 35 38 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 16 45 6-31+g(d) 10 18 29 32 36 37 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 6 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 7 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 6 No pseudopotential on this center. 18 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 7 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 7 No pseudopotential on this center. 37 7 No pseudopotential on this center. 38 6 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 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 433 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 46 46 46 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 0 443.19629999999995 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:46CoOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s1s28;s29;s30;s1s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.916875 0.000000 2.937000 1.341768 0.000000 4.194009 2.335443 1.417309 0.000000 5.386284 3.629196 2.453721 1.389022 0.000000 5.661219 4.195782 2.859454 2.430124 1.404926 0.000000 4.827385 3.744723 2.471418 2.787175 2.404238 1.387514 0.000000 3.416457 2.496661 1.439836 2.432564 2.801593 2.441119 1.411190 0.000000 2.952125 2.942419 2.469958 3.746314 4.244602 3.768216 2.495433 1.443159 0.000000 4.013737 4.312403 3.815155 5.005414 5.281659 4.505430 3.119795 2.582935 1.384148 0.000000 3.916156 4.810000 4.677219 6.006219 6.486034 5.839848 4.467623 3.694457 2.271160 1.406242 0.000000 5.037428 6.147331 6.080186 7.411880 7.861788 7.141028 5.755448 5.083818 3.672911 2.635718 1.405931 0.000000 5.067566 6.525328 6.733375 8.129063 8.762013 8.199076 6.835198 5.961834 4.519111 3.771213 2.374454 1.406611 0.000000 4.185906 5.884393 6.362910 7.780009 8.611547 8.272207 6.980186 5.883472 4.504588 4.180140 2.840519 2.519164 1.422542 0.000000 2.781927 4.497281 5.063726 6.474017 7.393191 7.195376 5.982730 4.760332 3.493153 3.569742 2.516842 2.926534 2.435243 1.405642 0.000000 2.054235 3.963675 4.848526 6.186138 7.290752 7.352112 6.296944 4.940453 3.944838 4.434612 3.653814 4.258026 3.746551 2.518621 1.349988 0.000000 2.653594 3.899122 4.127307 5.537854 6.293354 5.943858 4.674213 3.549302 2.182546 2.195612 1.387683 2.384660 2.639255 2.334527 1.392026 2.309701 0.000000 1.826181 2.599084 2.780675 4.195938 5.026192 4.836987 3.690107 2.395938 1.323064 2.191042 2.251946 3.552174 3.990422 3.599787 2.379177 2.634594 1.356182 0.000000 4.420950 2.511601 2.147287 1.086165 2.154753 3.416284 3.873336 3.412761 4.611892 5.934213 6.821755 8.222617 8.820128 8.324319 6.961955 6.472995 6.187384 4.831733 0.000000 6.315623 4.474837 3.427021 2.139470 1.086411 2.163833 3.391591 3.887954 5.330883 6.354033 7.571161 8.944063 9.847750 9.678654 8.440462 8.273247 7.367477 6.085009 2.469492 0.000000 6.724745 5.279982 3.944265 3.413959 2.170203 1.084814 2.150497 3.423411 4.643932 5.174966 6.561269 7.786620 8.935665 9.129204 8.123479 8.362917 6.824374 5.799411 4.314500 2.503649 0.000000 5.447544 4.640875 3.449181 3.874008 3.392851 2.145402 1.086856 2.156734 2.711741 2.815083 4.221308 5.361770 6.578531 6.944046 6.125547 6.656189 4.748217 4.026711 4.960161 4.295080 2.475412 0.000000 4.966120 5.040411 4.323910 5.336177 5.350790 4.348453 2.994897 2.935747 2.130223 1.013258 2.166648 3.073045 4.381399 5.007046 4.533824 5.444285 3.182818 3.160985 6.345881 6.376752 4.826398 2.353737 0.000000 6.040015 7.004982 6.784348 8.047793 8.340653 7.468741 6.088783 5.643894 4.318584 3.068643 2.198464 1.083635 2.176436 3.489671 4.009243 5.341558 3.395956 4.447512 8.929527 9.405273 7.987733 5.514213 3.161337 0.000000 6.110104 7.607587 7.815220 9.206991 9.810431 9.196345 7.820356 7.008917 5.566349 4.716072 3.357535 2.135366 1.086748 2.145450 3.400451 4.643336 3.725824 5.077082 9.906200 10.896815 9.889936 7.486382 5.208204 2.467738 0.000000 4.814196 6.631601 7.244426 8.654356 9.559668 9.290216 8.020813 6.877639 5.531895 5.264514 3.924333 3.475726 2.173175 1.085697 2.180799 2.881617 3.349522 4.534199 9.119954 10.613594 10.171300 8.018556 6.090332 4.347911 2.448516 0.000000 4.233706 4.783819 6.091320 6.668408 8.046833 8.875632 8.480391 7.172280 7.096107 8.207212 7.984293 8.888651 8.491785 7.223176 6.098505 4.783975 6.630925 6.038557 6.159704 8.600279 9.942713 9.313315 9.146603 9.950933 9.354356 7.285515 0.000000 2.950374 3.636678 4.932633 5.673312 7.035560 7.738186 7.240644 5.909422 5.766429 6.860719 6.666262 7.614491 7.314688 6.123075 4.921539 3.673974 5.337865 4.714643 5.335969 7.696582 8.811500 8.027670 7.795510 8.661631 8.226109 6.323955 1.390395 0.000000 1.954206 2.836122 4.167114 5.056156 6.415048 7.026548 6.444327 5.073196 4.865463 5.967424 5.789108 6.785127 6.554653 5.408305 4.121990 2.895543 4.449265 3.778646 4.849869 7.157842 8.111346 7.203355 6.915375 7.832665 7.509909 5.716998 2.369697 1.342545 0.000000 2.815518 3.506486 4.787905 5.566102 6.913428 7.580989 7.058648 5.726884 5.560049 6.643219 6.449535 7.403151 7.122365 5.951385 4.740687 3.525543 5.128570 4.505829 5.274271 7.596130 8.651756 7.829997 7.578846 8.446061 8.040723 6.180764 2.685320 2.313802 1.351185 0.000000 2.825135 3.461398 4.520433 5.374780 6.603162 7.118023 6.524149 5.256089 5.028440 6.019351 5.861901 6.808165 6.631994 5.608968 4.441851 3.499347 4.666022 4.082126 5.267142 7.342288 8.149427 7.214225 6.908397 7.796281 7.552116 5.948390 4.161375 3.621812 2.373069 1.478646 0.000000 1.981884 2.754357 3.625608 4.700218 5.835599 6.140289 5.386341 4.101902 3.728998 4.674875 4.567613 5.586503 5.574269 4.713568 3.482194 2.827691 3.443737 2.819001 4.856019 6.699173 7.162624 5.988635 5.560712 6.546672 6.553232 5.253788 4.821601 3.918281 2.578430 2.376454 1.352162 0.000000 2.995603 3.500080 3.958637 4.997866 5.905632 5.998852 5.184201 4.091933 3.660969 4.375791 4.339241 5.291701 5.436244 4.839067 3.806737 3.585083 3.530771 3.066581 5.331917 6.787796 6.926711 5.637225 5.141536 6.132267 6.370783 5.470531 6.153474 5.257271 3.919860 3.622364 2.310457 1.343563 0.000000 4.275193 4.639097 5.070580 5.906694 6.744403 6.890883 6.208120 5.263042 4.951145 5.573293 5.525298 6.338339 6.416331 5.836964 4.966998 4.707222 4.817437 4.449672 6.136655 7.519431 7.747743 6.643224 6.245540 7.107797 7.248801 6.343163 6.835046 6.153781 4.821928 4.160818 2.684281 2.374309 1.390763 0.000000 4.682225 5.053606 5.724560 6.436814 7.411146 7.778949 7.223876 6.200788 5.989170 6.750304 6.641274 7.448081 7.356613 6.570066 5.661294 5.100142 5.746107 5.325200 6.436859 8.089401 8.678343 7.780680 7.487352 8.291047 8.168857 6.913070 6.299614 5.889402 4.644972 3.650999 2.274725 2.713527 2.377495 1.392916 0.000000 4.125853 4.584496 5.513476 6.220514 7.366242 7.899558 7.382431 6.220996 6.045446 6.961479 6.806483 7.673191 7.471898 6.491616 5.463461 4.615662 5.708161 5.202444 6.059846 8.024812 8.878021 8.050804 7.793895 8.614218 8.323757 6.755437 5.017452 4.745794 3.603103 2.441986 1.331794 2.384243 2.754439 2.399570 1.344601 0.000000 4.111562 4.656909 5.938867 6.547128 7.905479 8.696329 8.278791 6.978106 6.881837 7.974791 7.754403 8.658460 8.282114 7.040223 5.915836 4.643065 6.418795 5.833247 6.085830 8.479800 9.757349 9.092864 8.909137 9.711549 9.147876 7.129858 2.402221 2.758287 2.381517 1.331600 2.446042 3.608271 4.747217 5.018072 4.182456 2.840374 0.000000 4.651905 5.169008 6.487161 7.023862 8.407629 9.272266 8.903739 7.597444 7.535309 8.654212 8.419939 9.313891 8.886714 7.592763 6.486377 5.149841 7.052727 6.466944 6.468349 8.930616 10.338957 9.750541 9.599820 10.383710 9.736079 7.614948 1.393514 2.377817 2.707252 2.273381 3.652809 4.646620 5.889132 6.299497 5.522069 4.182539 1.345107 0.000000 5.107906 5.593961 6.854025 7.352455 8.703952 9.568644 9.220622 7.945869 7.897738 8.995704 8.767822 9.642102 9.215296 7.943365 6.876258 5.589173 7.433974 6.866208 6.794185 9.202710 10.617978 10.059933 9.922085 10.696030 10.045622 7.952040 1.082721 2.158249 3.353687 3.768008 5.243975 5.869547 7.207839 7.915998 7.373924 6.081135 3.381991 2.167196 0.000000 3.028263 3.681857 4.849840 5.612632 6.909573 7.539871 7.016131 5.727121 5.565194 6.608443 6.436277 7.373662 7.125587 6.012883 4.845637 3.743441 5.182158 4.583518 5.363492 7.591723 8.589150 7.762701 7.511210 8.387659 8.031976 6.263143 2.186413 1.083618 2.062540 3.275848 4.435325 4.456386 5.747071 6.796831 6.705214 5.650408 3.839735 3.391531 2.550465 0.000000 3.104023 3.553559 3.706037 4.840011 5.578864 5.432634 4.465801 3.465726 2.866803 3.402625 3.459764 4.454344 4.814394 4.468396 3.512729 3.656927 2.909817 2.519747 5.382762 6.536538 6.307932 4.769891 4.114374 5.217957 5.768818 5.258163 6.816044 5.768884 4.480025 4.451617 3.281557 2.075194 1.083253 2.172421 3.382875 3.836680 5.664848 6.720597 7.831482 6.083137 0.000000 5.152276 5.429801 5.653518 6.436495 7.097545 7.095223 6.408096 5.645023 5.323951 5.755885 5.756409 6.468769 6.647525 6.266115 5.549514 5.502366 5.284573 5.019714 6.765100 7.856702 7.848573 6.715451 6.297042 7.110159 7.409173 6.806655 7.915855 7.207743 5.869786 5.243359 3.766937 3.356823 2.157766 1.082671 2.167482 3.380382 6.081845 7.373941 8.996232 7.810809 2.527335 0.000000 5.762210 6.067343 6.693433 7.302966 8.217209 8.601799 8.113433 7.168671 6.997554 7.710663 7.601360 8.343135 8.227898 7.469349 6.649451 6.108078 6.763681 6.383633 7.256483 8.825775 9.451934 8.652485 8.401967 9.143760 8.980024 7.750292 7.070269 6.800914 5.610124 4.507374 3.245510 3.797567 3.377146 2.164016 1.084619 2.068317 4.806029 6.146344 8.123889 7.671294 4.311124 2.524341 0.000000 5.732878 6.187091 7.486728 7.932515 9.304465 10.230992 9.921241 8.636056 8.607496 9.729511 9.481880 10.348240 9.871212 8.549114 7.495857 6.153902 8.111120 7.544092 7.297912 9.758929 11.286385 10.788530 10.674051 11.421592 10.686813 8.496650 2.163747 3.376916 3.791395 3.244207 4.510821 5.613204 6.801631 7.071365 6.147792 4.808240 2.068133 1.084694 2.522297 4.322536 7.686073 8.125321 6.629767 0.000000 1.874044 2.715389 3.507713 4.612116 5.720263 5.980174 5.195625 3.917817 3.518956 4.443536 4.352724 5.377467 5.401937 4.586125 3.364828 2.793460 3.269082 2.652086 4.818583 6.603796 6.996490 5.775846 5.316074 6.324168 6.385976 5.160488 4.265287 2.889490 2.734148 4.023902 4.515509 3.848592 4.836092 6.144063 6.526785 5.846649 5.108278 5.177033 4.812302 2.278550 4.771899 6.991813 7.599163 6.227477 0.000000 2.336954 2.742744 3.156481 4.253316 5.198143 5.313192 4.495639 3.333883 2.991759 3.871589 3.986029 5.082299 5.334506 4.758617 3.599971 3.364760 3.154087 2.452973 4.630904 6.112522 6.280958 5.018071 4.648827 5.933603 6.333036 5.473076 5.158924 3.789328 3.565574 4.800899 5.118777 4.271456 5.071563 6.431947 6.975862 6.431041 5.940254 6.063120 5.676966 3.137666 4.816195 7.185533 8.057453 7.116411 0.971699 0.000000 C21H15CoN6O3 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 0 443.19629999999995 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:46CoOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s1s28;s29;s30;s1s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1910544 0.1427495 0.1145034 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= 578 578 579 580 581 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1508.63358167079 -1508.63454294531 -0.000961274518 -1508.65326660597 -0.018723660658 -1508.64791047720 0.005356128768 -1508.65390134594 -0.005990868744 -1508.65708261876 -0.003181272819 -1508.65717950769 -0.000096888926 -1508.65719019477 -0.000010687080 -1508.65719240981 -0.000002215040 -1508.65719267410 -0.000000264286 -1508.65719271475 -0.000000040653 -1508.65719272096 -0.000000006215 -1508.65719272184 -0.000000000873 -1508.65719272202 -0.000000000184 -1508.65719272213 -0.000000000109 -1508.65719272212 0.000000000011 -1508.65719272213 -0.000000000011 -1508.65719272 17 -0.0000 1.440539788928e+03 -1.038269347882e+04 4.002151556745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1096222 IEndB= 1096222 NGot= 13421772800 MDV= 13421035423 LenX= 13421035423 LenY= 13420680803 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 108 109 110 111 112 113 114 115 116 117 O O O O O V V V V V -0.221227 -0.208412 -0.188976 -0.178246 -0.164851 -0.110401 -0.089147 -0.077405 -0.074296 -0.058060 4.248122 1.329893 3.634976 2.279866 1.833474 1.760200 1.729512 1.808145 6.903183 6.670969 beta 108 109 110 111 112 113 114 115 116 117 O O O O O V V V V V -0.221227 -0.208412 -0.188976 -0.178246 -0.164851 -0.110401 -0.089147 -0.077405 -0.074296 -0.058060 4.248122 1.329893 3.634976 2.279866 1.833474 1.760200 1.729512 1.808145 6.903183 6.670969 1.440539788928D+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 Co O C C C C C C C N C C C C C O C N H H H H H H H H C C N C C N C C C N N C H H H H H H O H 59 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 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) GINC-N218 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_32a_32_OH/Co_32a_32_OH.com auto generated 0 1 Version=ES64L-G09RevE.01 State=1-A HF=-1508.6571927 S2=0. S2-1=0. S2A=0. 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