Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 126 C1[X(C21H14CoN6O2)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 427.19689999999997 0 4 AuxInfo=1/0/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/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:44CoOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423313/Gau-64972.inp" -scrdir="/localscratch/423313/" chk=Co_32a_32_VAC_HSbbgas.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_VAC/Co_32a_32_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 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 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 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 0.0000000 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= 15400 NPrTT= 86899 LenC2= 12215 LenP2D= 39027. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 537 RedAO= T EigKep= 3.24D-04 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 (5D, 7F) 19 20 21 22 23 24 25 26 39 40 41 42 43 44 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 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. 0.10000e-02 0.10000e-05 F 1 416 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 44 44 44 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 0 427.19689999999997 AuxInfo=1/0/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/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:44CoOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.051897 0.000000 3.095837 1.328996 0.000000 4.361164 2.355573 1.420133 0.000000 5.551384 3.641677 2.459842 1.388249 0.000000 5.805833 4.184670 2.858090 2.423873 1.404915 0.000000 4.949149 3.712570 2.464536 2.778916 2.405819 1.388447 0.000000 3.536609 2.458351 1.439624 2.437394 2.815976 2.450029 1.413370 0.000000 3.072794 2.941139 2.505634 3.775666 4.265088 3.766562 2.481798 1.449331 0.000000 4.191803 4.317941 3.807375 4.960735 5.191423 4.369918 2.981703 2.524763 1.378474 0.000000 4.161757 4.910436 4.737832 6.033713 6.446340 5.727617 4.343749 3.665207 2.258236 1.396175 0.000000 5.353365 6.288412 6.139067 7.420801 7.766475 6.944157 5.557278 5.025779 3.649011 2.586703 1.403150 0.000000 5.468338 6.794767 6.899793 8.263090 8.780623 8.091925 6.707219 5.974311 4.531157 3.740131 2.364527 1.402138 0.000000 4.607185 6.234462 6.604969 8.018514 8.742592 8.266865 6.925356 5.944678 4.518978 4.140753 2.790485 2.489345 1.413915 0.000000 3.191980 4.871500 5.358009 6.778118 7.616212 7.301123 6.028441 4.887106 3.548592 3.582435 2.500311 2.938289 2.465821 1.415409 0.000000 2.611601 4.586419 5.376825 6.760841 7.786611 7.707941 6.555745 5.259533 4.128102 4.533727 3.673238 4.258912 3.723306 2.462563 1.325072 0.000000 2.921815 4.086370 4.279641 5.681567 6.380400 5.953393 4.648592 3.589421 2.186997 2.203974 1.397044 2.434239 2.708700 2.362685 1.414176 2.358872 0.000000 1.996895 2.733863 2.932146 4.346810 5.149707 4.909080 3.726581 2.462859 1.335176 2.212508 2.272439 3.596044 4.072734 3.672948 2.467105 2.829473 1.375729 0.000000 4.582966 2.547176 2.146917 1.086857 2.154069 3.412010 3.865747 3.415058 4.645393 5.908596 6.884460 8.285239 9.026721 8.646828 7.334355 7.131888 6.369718 4.998926 0.000000 6.485529 4.498536 3.435231 2.143402 1.086779 2.164750 3.393750 3.902716 5.351854 6.257558 7.527611 8.838517 9.865727 9.824235 8.682443 8.805482 7.461607 6.215454 2.475020 0.000000 6.865488 5.269596 3.943183 3.409846 2.170941 1.085101 2.150393 3.430017 4.631549 5.009594 6.401953 7.513825 8.746297 9.053310 8.178799 8.674416 6.796831 5.851908 4.313378 2.505716 0.000000 5.561279 4.610259 3.447896 3.865509 3.386978 2.134993 1.086646 2.164052 2.692249 2.646255 4.037139 5.072558 6.341413 6.776483 6.076141 6.800802 4.662426 4.026182 4.952354 4.286991 2.457528 0.000000 5.128665 4.998212 4.261610 5.217321 5.177171 4.132340 2.797516 2.847172 2.131666 1.012389 2.149350 2.983245 4.306293 4.936092 4.532027 5.534058 3.187707 3.183514 6.242934 6.189014 4.573475 2.117700 0.000000 6.321203 7.067980 6.753512 7.944175 8.116765 7.143368 5.786817 5.508684 4.253780 2.983936 2.191897 1.084065 2.180257 3.470967 4.022171 5.342940 3.433306 4.464324 8.878158 9.159133 7.570863 5.118489 3.017140 0.000000 6.520743 7.881938 7.973282 9.326249 9.800099 9.050949 7.662588 7.007560 5.574290 4.681213 3.354584 2.140368 1.087418 2.147598 3.430113 4.601650 3.795808 5.159869 10.105219 10.882037 9.649400 7.211914 5.121598 2.488329 0.000000 5.234807 7.024159 7.518189 8.938021 9.730286 9.310785 7.982429 6.954429 5.549107 5.226787 3.876837 3.452459 2.164304 1.087327 2.167932 2.766353 3.366889 4.603221 9.501304 10.805737 10.118215 7.859266 6.020270 4.340715 2.451259 0.000000 4.461254 5.348054 6.535196 7.235745 8.538433 9.213996 8.706081 7.418732 7.243667 8.322256 8.142150 9.105431 8.834352 7.661278 6.501544 5.381848 6.853187 6.241643 6.876341 9.160248 10.255642 9.447796 9.228596 10.118135 9.713546 7.792515 0.000000 3.160396 4.160651 5.320047 6.160928 7.442646 8.004122 7.405965 6.100100 5.864891 6.933441 6.782748 7.789642 7.610888 6.509348 5.284720 4.261572 5.516180 4.869371 5.954559 8.157581 9.050135 8.108305 7.839056 8.788505 8.536263 6.769166 1.390033 0.000000 2.183768 3.348913 4.623790 5.555798 6.888946 7.442849 6.804440 5.432127 5.173314 6.295975 6.160722 7.226323 7.083611 5.973003 4.653046 3.585977 4.839114 4.115763 5.379532 7.650022 8.519427 7.525884 7.229636 8.244912 8.052804 6.295329 2.381382 1.345050 0.000000 3.040194 4.022808 5.351587 6.160114 7.537208 8.206347 7.648056 6.278525 6.082673 7.224946 7.071253 8.112439 7.897474 6.716908 5.432905 4.260618 5.722336 5.020772 5.831995 8.223983 9.290814 8.417281 8.161590 9.147985 8.839722 6.939349 2.688822 2.304711 1.348069 0.000000 3.028065 3.881793 5.143888 5.964129 7.303960 7.932329 7.362913 6.018758 5.820960 6.932994 6.807719 7.850228 7.686124 6.569636 5.300980 4.239631 5.514318 4.814808 5.690706 8.004522 9.003051 8.114089 7.844179 8.859079 8.630926 6.843125 4.174768 3.636967 2.395201 1.486881 0.000000 2.153552 3.036781 4.182322 5.159440 6.424887 6.893390 6.219822 4.881194 4.607939 5.684141 5.610659 6.694613 6.660857 5.677795 4.377296 3.544449 4.391305 3.653555 5.100527 7.222096 7.950180 6.908721 6.576871 7.666395 7.643072 6.108820 4.873914 3.980531 2.636320 2.395441 1.348354 0.000000 3.118998 3.648308 4.526173 5.424688 6.555452 6.943716 6.286195 5.076405 4.821783 5.769592 5.738827 6.762171 6.795177 5.950094 4.783881 4.188735 4.698956 4.058079 5.440568 7.332225 7.939608 6.913604 6.578398 7.658241 7.736704 6.412245 6.200401 5.323658 3.980269 3.636404 2.303907 1.344726 0.000000 4.423492 4.845464 5.716605 6.436680 7.548573 8.033816 7.489076 6.350436 6.173867 7.085758 7.030477 7.974983 7.927284 7.046537 5.977326 5.303677 6.015368 5.442551 6.309548 8.217831 8.996956 8.134787 7.858247 8.853301 8.803987 7.387992 6.858633 6.200411 4.873442 4.174075 2.688103 2.381485 1.389926 0.000000 4.864837 5.383029 6.431623 7.079819 8.298200 8.933374 8.452972 7.245610 7.107919 8.110194 8.004027 8.955532 8.791005 7.760621 6.655564 5.752918 6.855761 6.256146 6.773661 8.903479 9.935176 9.173894 8.938562 9.896655 9.660756 7.981134 6.288618 5.900412 4.672212 3.652185 2.277644 2.716487 2.371691 1.393169 0.000000 4.329895 5.005056 6.209424 6.891065 8.207208 8.907363 8.418481 7.126073 6.982082 8.067064 7.930731 8.922468 8.705429 7.571980 6.388574 5.321701 6.667513 6.020372 6.514445 8.823209 9.956197 9.185396 8.954270 9.920430 9.603310 7.756915 4.995770 4.738112 3.614417 2.438132 1.336240 2.385692 2.748101 2.401071 1.344189 0.000000 4.345209 5.208017 6.528892 7.205049 8.591733 9.360117 8.881822 7.534117 7.388881 8.534868 8.353469 9.354009 9.055663 7.812973 6.595046 5.354755 6.989864 6.328518 6.741919 9.191670 10.439062 9.683353 9.472180 10.402574 9.955822 7.918366 2.401929 2.748586 2.384733 1.335677 2.437895 3.614294 4.737074 4.994683 4.140155 2.797219 0.000000 4.891496 5.747841 7.024151 7.667753 9.028592 9.798466 9.335908 8.013741 7.872628 8.999709 8.806554 9.780543 9.459080 8.215553 7.039277 5.812837 7.458524 6.826151 7.196440 9.606026 10.862937 10.127740 9.929705 10.823459 10.336567 8.286187 1.393277 2.371387 2.715153 2.277137 3.651976 4.671902 5.899390 6.287647 5.482079 4.140349 1.344388 0.000000 5.322081 6.142549 7.246913 7.892810 9.139964 9.805097 9.324319 8.092679 7.929213 8.962195 8.777602 9.695352 9.410477 8.266872 7.181136 6.120540 7.540788 6.975243 7.533291 9.726884 10.814691 10.043402 9.840860 10.682952 10.251407 8.364119 1.082775 2.161772 3.365230 3.771577 5.257509 5.925696 7.259941 7.940768 7.360006 6.056517 3.382239 2.168070 0.000000 3.202302 4.141248 5.124655 6.004268 7.184920 7.627482 6.983742 5.745164 5.471674 6.458888 6.330954 7.314366 7.204347 6.213077 5.043603 4.216108 5.170176 4.568409 5.931976 7.934988 8.634151 7.617222 7.323380 8.266060 8.121076 6.543017 2.172532 1.084413 2.071709 3.273792 4.466891 4.546052 5.851872 6.879144 6.743810 5.662281 3.831781 3.379238 2.534053 0.000000 3.155205 3.531640 4.138652 5.106481 6.091413 6.297695 5.556032 4.432657 4.115008 4.946986 4.984360 6.006429 6.182362 5.522880 4.424493 4.132596 4.123688 3.524990 5.322450 6.929110 7.246201 6.088641 5.694582 6.830889 7.127908 6.112113 6.879602 5.852384 4.546483 4.466793 3.273247 2.071376 1.084405 2.172051 3.379204 3.831328 5.661595 6.743160 7.904044 6.212169 0.000000 5.280078 5.567584 6.271597 6.923946 7.912671 8.329244 7.811604 6.792962 6.632094 7.432858 7.405397 8.280937 8.277994 7.511178 6.552988 6.028531 6.531791 6.030199 6.851242 8.549461 9.224706 8.396567 8.125909 9.084707 9.104806 7.864237 7.940744 7.259820 5.925112 5.256805 3.770853 3.364949 2.161318 1.082766 2.167917 3.381514 6.055539 7.359123 9.022674 7.903362 2.532804 0.000000 5.947026 6.404744 7.425284 7.984707 9.176124 9.854008 9.430458 8.262153 8.156532 9.139034 9.023713 9.935883 9.734220 8.697081 7.650373 6.738130 7.894766 7.326158 7.615956 9.717545 10.832909 10.156910 9.948823 10.864999 10.565449 8.855817 7.040312 6.798071 5.629718 4.503792 3.249030 3.800999 3.372621 2.163860 1.085153 2.067692 4.751614 6.086764 8.087802 7.695587 4.309235 2.523833 0.000000 5.972955 6.770573 8.038414 8.605315 9.962105 10.788335 10.375122 9.067872 8.955098 10.084064 9.876638 10.826113 10.457337 9.184922 8.051933 6.801558 8.523151 7.910445 8.061833 10.482130 11.845689 11.185095 11.013453 11.874453 11.305733 9.187451 2.163508 3.372130 3.799569 3.248320 4.503458 5.629353 6.796908 7.039183 6.086508 4.751570 2.067617 1.085058 2.523395 4.309182 7.694763 8.086826 6.543084 0.000000 C21H14CoN6O2(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 0 427.19689999999997 AuxInfo=1/0/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/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:44CoOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1913325 0.1206436 0.0972469 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= 553 553 553 553 553 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1432.81638732218 -1432.82101987485 -0.004632552673 -1432.83234226816 -0.011322393308 -1432.83348807175 -0.001145803587 -1432.83600906554 -0.002520993795 -1432.83611868617 -0.000109620630 -1432.83618825172 -0.000069565548 -1432.83620290907 -0.000014657353 -1432.83621268931 -0.000009780243 -1432.83622123018 -0.000008540864 -1432.83622665138 -0.000005421200 -1432.83623013222 -0.000003480840 -1432.83623339101 -0.000003258790 -1432.83623725565 -0.000003864646 -1432.83623930742 -0.000002051766 -1432.83624033675 -0.000001029328 -1432.83624079033 -0.000000453582 -1432.83624098167 -0.000000191341 -1432.83624111664 -0.000000134971 -1432.83624127474 -0.000000158099 -1432.83624145339 -0.000000178648 -1432.83624165723 -0.000000203844 -1432.83624189051 -0.000000233273 -1432.83624210210 -0.000000211595 -1432.83624220912 -0.000000107020 -1432.83624224706 -0.000000037942 -1432.83624228337 -0.000000036303 -1432.83624229050 -0.000000007134 -1432.83624229269 -0.000000002188 -1432.83624229299 -0.000000000299 -1432.83624229305 -0.000000000066 -1432.83624229308 -0.000000000023 -1432.83624229308 -0.000000000004 -1432.83624229308 0.000000000002 -1432.83624229309 -0.000000000011 -1432.83624229 35 3.7606 1.366058518877e+03 -9.341777177962e+03 3.542914463015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1011131 IEndB= 1011131 NGot= 13421772800 MDV= 13421092506 LenX= 13421092506 LenY= 13420765894 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. 3.7606 alpha 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O V V V V V -0.255620 -0.244035 -0.236715 -0.210185 -0.194931 -0.186236 -0.170171 -0.141481 -0.120000 -0.099613 -0.087515 -0.035492 -0.033343 3.480720 2.030252 1.192461 3.138404 1.369705 2.811082 1.597490 1.671436 1.677330 1.642653 1.719945 1.599126 1.594115 beta 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O V V V V V V V V -0.218454 -0.194112 -0.186650 -0.170873 -0.141237 -0.119630 -0.100585 -0.094124 -0.079894 -0.067747 -0.047948 -0.033649 -0.028580 3.916248 1.402758 2.406210 1.713464 1.732655 1.743315 2.104190 3.552837 4.222521 6.089091 6.618917 1.672929 2.276306 1.366058518877D+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 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 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 0.00000 0.09045 -0.00214 0.00830 0.00005 0.00217 -0.00136 0.00182 0.00605 0.00937 0.00014 0.00116 -0.00053 0.00439 -0.00303 0.03040 -0.00321 0.06203 -0.00032 0.00028 -0.00025 0.00006 0.00026 0.00008 0.00007 -0.00024 0.00162 0.00052 0.04235 -0.00180 -0.00273 0.07388 -0.00103 0.00229 -0.00066 0.00079 0.00042 -0.00024 0.00012 0.00069 0.00089 0.00015 0.00015 0.00007 0.00142 -18.27701 -0.80352 3.11202 0.01718 0.81460 -0.51092 0.68333 2.26793 1.00915 0.05112 0.43413 -0.19808 1.64516 -1.13368 -6.14220 -1.20459 6.68060 -0.47462 0.41204 -0.37236 0.08947 0.38937 0.12218 0.11157 -0.36135 0.60609 0.19626 4.56121 -0.67508 -1.02222 7.95704 -0.38668 0.85666 -0.24664 0.08465 0.04544 -0.08901 0.17948 1.03276 1.31974 0.22892 0.21769 0.10710 0.00051 -6.52169 -0.28672 1.11045 0.00613 0.29067 -0.18231 0.24383 0.80925 0.36009 0.01824 0.15491 -0.07068 0.58704 -0.40453 -2.19169 -0.42983 2.38380 -0.16936 0.14703 -0.13287 0.03193 0.13894 0.04360 0.03981 -0.12894 0.21627 0.07003 1.62755 -0.24088 -0.36475 2.83927 -0.13798 0.30568 -0.08801 0.03021 0.01621 -0.03176 0.06404 0.36852 0.47092 0.08168 0.07768 0.03822 0.00047 -6.09655 -0.26803 1.03806 0.00573 0.27172 -0.17042 0.22793 0.75650 0.33662 0.01705 0.14481 -0.06607 0.54877 -0.37816 -2.04882 -0.40181 2.22841 -0.15832 0.13744 -0.12421 0.02985 0.12988 0.04075 0.03722 -0.12053 0.20217 0.06547 1.52146 -0.22518 -0.34097 2.65418 -0.12898 0.28575 -0.08227 0.02824 0.01516 -0.02969 0.05987 0.34449 0.44022 0.07636 0.07261 0.03572 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 -0.165128 -0.273263 0.013679 -0.013268 0.002908 -0.006115 0.005885 0.005761 0.018926 0.004197 0.008878 -0.000985 0.002696 -0.006196 0.004726 -0.163023 0.015001 0.137941 -0.003982 -0.000434 0.001566 0.004069 0.007628 0.002886 0.000431 -0.002504 0.006711 0.006920 0.095540 0.029193 0.027265 0.019471 -0.008043 -0.002260 0.004862 0.011557 0.012616 0.007648 0.001433 -0.005434 -0.012999 -0.002263 0.000858 0.003189 0.234051 0.254327 0.017436 0.006918 0.004578 -0.006727 0.001503 -0.006786 -0.017423 -0.016435 -0.003585 -0.003980 0.001431 0.000802 0.015350 0.251630 0.013572 -0.075819 0.009652 0.002467 -0.000078 -0.001117 -0.003852 -0.000997 0.001392 0.006094 -0.005810 -0.017488 -0.056815 -0.019349 -0.025074 -0.067138 -0.022194 -0.003769 -0.011079 -0.004500 -0.005953 -0.007124 -0.002939 -0.012560 -0.012884 -0.003003 -0.002095 -0.002041 -0.068923 0.018936 -0.031115 0.006349 -0.007486 0.012843 -0.007388 0.001024 -0.001502 0.012238 -0.005293 0.004966 -0.004127 0.005395 -0.020075 -0.088607 -0.028573 -0.062122 -0.005670 -0.002032 -0.001488 -0.002952 -0.003776 -0.001889 -0.001822 -0.003590 -0.000901 0.010568 -0.038726 -0.009843 -0.002191 0.047667 0.030237 0.006029 0.006217 -0.007057 -0.006663 -0.000524 0.001506 0.017994 0.025883 0.005267 0.001237 -0.001148 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 0.072185 -0.018261 0.027751 0.008274 0.005006 0.003553 0.004928 0.010169 0.008220 -0.004091 -0.007000 -0.004169 -0.003650 -0.008460 -0.016706 -0.026005 -0.021453 -0.070699 0.001086 0.002068 0.003005 0.002819 0.000694 -0.002296 -0.002408 -0.002351 0.000586 -0.000982 -0.009241 -0.003044 -0.004146 -0.015000 -0.001347 -0.000257 -0.001087 -0.002370 -0.001306 -0.000301 0.000128 0.000911 0.000270 -0.000189 -0.000356 -0.000167 0.406301 0.044698 0.000177 -0.000076 0.000926 -0.000697 0.000388 -0.002861 0.006201 0.001990 0.002557 0.000008 0.000445 0.000648 0.003028 0.000907 0.005975 0.005619 -0.000000 0.000084 0.000083 0.000373 0.001013 0.000497 0.000298 0.000221 0.007558 0.020299 0.065762 -0.000737 -0.013890 -0.124485 -0.009380 -0.008241 -0.005626 -0.009832 -0.000102 0.003700 0.004273 0.014546 0.001520 -0.002385 -0.002644 0.001804 0.057100 -0.096428 0.000153 0.003370 0.000425 0.000977 -0.000099 0.001486 0.004914 -0.002026 -0.000965 -0.000222 -0.000566 -0.002515 -0.003293 0.012660 -0.002167 0.001440 0.000097 0.000032 0.000149 0.000112 -0.000064 -0.000259 -0.000355 -0.000674 0.000139 -0.000769 -0.004246 0.000697 0.003234 0.016628 0.005753 0.000717 0.001493 0.000634 -0.000145 0.000249 0.000128 0.001463 0.002951 0.000750 0.000397 -0.000033 0.7489 -0.0214 -0.6623 -0.378 0.8071 -0.4535 0.5442 0.59 0.5964 -0.5265 0.1682 0.3584 -66.487 21.235 45.252 -23.724 7.577 16.147 -22.178 7.083 15.095 1 Co 59 0.9893 0.0076 -0.1455 0.1339 0.347 0.9283 -0.0575 0.9378 -0.3423 -0.28 -0.0107 0.2906 20.259 0.772 -21.031 7.229 0.275 -7.504 6.758 0.257 -7.015 2 O 17 -0.0031 -0.0014 1.0 0.7306 -0.6828 0.0013 0.6828 0.7306 0.0031 -0.0311 -0.0123 0.0434 -4.175 -1.645 5.82 -1.49 -0.587 2.077 -1.393 -0.549 1.941 3 C 13 0.938 -0.3423 0.0541 -0.2182 -0.4621 0.8595 0.2692 0.8181 0.5082 -0.0163 0.0046 0.0117 -2.186 0.611 1.575 -0.78 0.218 0.562 -0.729 0.204 0.525 4 C 13 -0.0888 0.0017 0.996 0.7572 -0.6496 0.0687 0.6471 0.7603 0.0564 -0.0076 -0.0013 0.0089 -1.016 -0.175 1.19 -0.362 -0.062 0.425 -0.339 -0.058 0.397 5 C 13 -0.6744 0.7366 -0.052 0.7378 0.6749 -0.0093 -0.0283 0.0446 0.9986 -0.01 -0.0029 0.0129 -1.349 -0.383 1.732 -0.481 -0.137 0.618 -0.45 -0.128 0.578 6 C 13 -0.0418 0.0342 0.9985 -0.5431 0.8381 -0.0515 0.8387 0.5444 0.0164 -0.0074 -0.0017 0.0091 -0.994 -0.226 1.22 -0.355 -0.081 0.435 -0.332 -0.075 0.407 7 C 13 -0.4904 0.8504 -0.1904 0.0545 0.248 0.9672 0.8698 0.464 -0.1679 -0.013 0.0012 0.0117 -1.742 0.167 1.575 -0.622 0.06 0.562 -0.581 0.056 0.525 8 C 13 -0.1723 0.9646 -0.1995 -0.3183 0.1371 0.938 0.9322 0.2252 0.2834 -0.0199 -0.0029 0.0228 -2.671 -0.388 3.059 -0.953 -0.138 1.092 -0.891 -0.129 1.02 9 C 13 0.1817 0.9818 0.0551 0.9471 -0.1596 -0.2783 0.2644 -0.1027 0.9589 -0.0173 0.0043 0.013 -0.667 0.166 0.502 -0.238 0.059 0.179 -0.223 0.055 0.167 10 N 14 0.4248 0.8921 -0.1541 -0.0735 0.2037 0.9763 0.9023 -0.4034 0.1521 -0.0068 -0.0057 0.0124 -0.906 -0.763 1.669 -0.323 -0.272 0.596 -0.302 -0.255 0.557 11 C 13 0.5751 0.818 0.0149 0.8176 -0.574 -0.0443 0.0277 -0.0377 0.9989 -0.0069 0.0019 0.005 -0.928 0.26 0.668 -0.331 0.093 0.238 -0.31 0.087 0.223 12 C 13 -0.017 0.0893 0.9959 0.647 0.7603 -0.0571 0.7623 -0.6434 0.0707 -0.0042 -0.0016 0.0058 -0.562 -0.219 0.781 -0.2 -0.078 0.279 -0.187 -0.073 0.26 13 C 13 0.8265 0.5607 0.0506 -0.3868 0.5002 0.7747 -0.4091 0.6599 -0.6303 -0.0119 0.0034 0.0084 -1.596 0.463 1.134 -0.57 0.165 0.405 -0.532 0.154 0.378 14 C 13 -0.0852 0.0517 0.995 0.8037 0.5938 0.0379 -0.5889 0.803 -0.0921 -0.0205 -0.0075 0.028 -2.752 -1.003 3.755 -0.982 -0.358 1.34 -0.918 -0.335 1.252 15 C 13 0.9978 0.063 -0.0224 0.0246 -0.0352 0.9991 -0.0622 0.9974 0.0367 -0.1647 -0.089 0.2537 11.917 6.442 -18.359 4.252 2.299 -6.551 3.975 2.149 -6.124 16 O 17 -0.1437 -0.0218 0.9894 0.6793 0.7248 0.1147 0.7196 -0.6886 0.0893 -0.0294 -0.0069 0.0363 -3.944 -0.923 4.867 -1.407 -0.329 1.737 -1.316 -0.308 1.624 17 C 13 0.2886 0.9537 -0.085 0.0031 0.0879 0.9961 0.9574 -0.2877 0.0224 -0.0973 -0.062 0.1593 -3.754 -2.39 6.145 -1.34 -0.853 2.193 -1.252 -0.797 2.05 18 N 14 0.0044 -0.0066 1.0 0.9969 -0.0789 -0.0049 0.0789 0.9969 0.0063 -0.0057 -0.0041 0.0097 -3.026 -2.171 5.196 -1.08 -0.775 1.854 -1.009 -0.724 1.733 19 H 1 -0.1053 0.0413 0.9936 0.8809 -0.4597 0.1124 0.4614 0.8871 0.012 -0.002 -0.0015 0.0035 -1.088 -0.802 1.89 -0.388 -0.286 0.674 -0.363 -0.267 0.631 20 H 1 -0.6033 0.7938 -0.0767 -0.0698 0.0433 0.9966 0.7944 0.6066 0.0293 -0.0024 -0.0015 0.0039 -1.268 -0.793 2.062 -0.452 -0.283 0.736 -0.423 -0.265 0.688 21 H 1 -0.073 0.0505 0.9961 -0.3972 0.9146 -0.0755 0.9148 0.4012 0.0467 -0.003 -0.0024 0.0053 -1.587 -1.254 2.841 -0.566 -0.448 1.014 -0.529 -0.418 0.948 22 H 1 -0.102 0.7426 0.6619 -0.0256 -0.6671 0.7445 0.9945 0.059 0.087 -0.004 -0.0038 0.0078 -2.136 -2.003 4.139 -0.762 -0.715 1.477 -0.713 -0.668 1.381 23 H 1 0.3957 0.8966 0.1986 -0.168 -0.142 0.9755 0.9029 -0.4194 0.0945 -0.0021 -0.0019 0.004 -1.103 -1.033 2.137 -0.394 -0.369 0.762 -0.368 -0.345 0.713 24 H 1 -0.0696 0.057 0.9959 0.772 0.6353 0.0175 -0.6318 0.7701 -0.0883 -0.0019 -0.0015 0.0034 -0.994 -0.824 1.818 -0.355 -0.294 0.649 -0.332 -0.275 0.607 25 H 1 -0.1013 0.0443 0.9939 0.9636 0.2527 0.0869 -0.2473 0.9665 -0.0683 -0.0036 -0.0031 0.0067 -1.943 -1.654 3.598 -0.693 -0.59 1.284 -0.648 -0.552 1.2 26 H 1 -0.2641 0.8896 0.3726 -0.4537 -0.4555 0.7659 0.8511 0.0332 0.5239 -0.0059 -0.0055 0.0114 -0.795 -0.733 1.528 -0.284 -0.261 0.545 -0.265 -0.244 0.51 27 C 13 0.0436 0.999 -0.0041 0.7369 -0.0349 -0.6751 0.6746 -0.0264 0.7377 -0.0175 -0.0116 0.0292 -2.352 -1.561 3.913 -0.839 -0.557 1.396 -0.785 -0.521 1.305 28 C 13 -0.3747 0.0532 0.9256 0.0723 0.997 -0.028 0.9243 -0.0564 0.3774 -0.0656 -0.0574 0.123 -2.53 -2.212 4.742 -0.903 -0.789 1.692 -0.844 -0.738 1.582 29 N 14 0.0611 0.9959 -0.0667 0.0239 0.0653 0.9976 0.9978 -0.0626 -0.0198 -0.0196 -0.0098 0.0294 -2.628 -1.317 3.945 -0.938 -0.47 1.408 -0.877 -0.439 1.316 30 C 13 0.0496 0.993 -0.1076 0.3773 0.0811 0.9225 0.9248 -0.0863 -0.3706 -0.0256 -0.0076 0.0332 -3.44 -1.018 4.458 -1.227 -0.363 1.591 -1.147 -0.34 1.487 31 C 13 0.7461 0.0049 0.6658 0.0614 0.9952 -0.0761 -0.663 0.0977 0.7422 -0.0917 -0.0693 0.161 -3.537 -2.674 6.211 -1.262 -0.954 2.216 -1.18 -0.892 2.072 32 N 14 0.025 0.9943 -0.1034 0.9741 -0.001 0.226 -0.2246 0.1064 0.9686 -0.0228 -0.0102 0.033 -3.063 -1.371 4.434 -1.093 -0.489 1.582 -1.022 -0.457 1.479 33 C 13 0.8495 -0.0443 0.5258 0.0639 0.9978 -0.0192 -0.5237 0.0499 0.8504 -0.0073 -0.0038 0.0111 -0.986 -0.51 1.496 -0.352 -0.182 0.534 -0.329 -0.17 0.499 34 C 13 0.0423 0.9965 -0.0716 0.7498 0.0157 0.6615 -0.6603 0.0817 0.7465 -0.0112 -1.0E-4 0.0114 -1.507 -0.017 1.524 -0.538 -0.006 0.544 -0.503 -0.006 0.508 35 C 13 0.3992 0.0537 0.9153 0.0862 0.9917 -0.0958 0.9128 -0.1172 -0.3912 -0.0113 -0.0048 0.0161 -0.436 -0.184 0.62 -0.156 -0.066 0.221 -0.145 -0.061 0.207 36 N 14 0.0204 0.2254 0.9741 0.0669 0.9718 -0.2263 0.9976 -0.0698 -0.0047 -0.0067 -0.006 0.0127 -0.258 -0.232 0.49 -0.092 -0.083 0.175 -0.086 -0.077 0.163 37 N 14 0.0344 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