Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C23H19N4O3Ru)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 481.34109999999976 0 2 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;30,29,31,28,32,27;41,40,42,39,43,38;49;1/E:;2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50RuOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/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;s1;s27;s28;s29;s30;s27s31;s28;s29;s30;s31;s32;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408965/Gau-31197.inp" -scrdir="/localscratch/408965/" chk=Ru_31a_12_OH_LSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 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=1,70=32201,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ru_31a_12_OH/Ru_31a_12_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 47 48 49 50 102 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 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 101.9037000 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 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 0 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 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 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= 102085 LenC2= 15101 LenP2D= 47332. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 572 RedAO= T EigKep= 2.98D-04 NBF= 572 NBsUse= 572 1.00D-06 EigRej= -1.00D+00 NBFU= 572 (5D, 7F) 19 20 21 22 23 24 25 26 33 34 35 36 37 44 45 46 47 48 50 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 28 29 30 31 32 39 40 41 42 43 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 16 49 6-31+g(d) 10 18 27 38 6-31+g(d) 1 44 16 F and up 0 1 2 2 2 554.3796303 155.1066871 48.4976263 14.7701594 5.2077363 -0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 66.7118060 77.3503632 18.3571445 11.8404727 8.1179479 2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.9937915 13.9399212 15.2118246 10.5460691 7.5539486 4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 60.3444595 45.2100305 19.1190074 4.2712090 3.03529880 23.29017230 146.09266200 28.91297700 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 7 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 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 7 No pseudopotential on this center. 39 6 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 1 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 8 No pseudopotential on this center. 50 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 451 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 50 50 50 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.34109999999976 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;30,29,31,28,32,27;41,40,42,39,43,38;49;1/E:;2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50RuOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/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;s1;s27;s28;s29;s30;s27s31;s28;s29;s30;s31;s32;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.008985 0.000000 3.023817 1.353697 0.000000 4.270738 2.329760 1.414218 0.000000 5.470928 3.631425 2.455895 1.389685 0.000000 5.742337 4.199051 2.853118 2.422009 1.402781 0.000000 4.906168 3.753547 2.462850 2.778001 2.405606 1.388557 0.000000 3.496539 2.516304 1.443197 2.438389 2.817512 2.449143 1.411846 0.000000 3.071410 3.015519 2.507779 3.774415 4.267070 3.769224 2.485444 1.449697 0.000000 4.162610 4.394723 3.846799 5.017853 5.277526 4.475407 3.087664 2.584827 1.388732 0.000000 4.079494 4.919208 4.724533 6.036988 6.494504 5.814431 4.435716 3.695724 2.268619 1.403107 0.000000 5.212009 6.268371 6.129626 7.441486 7.860562 7.099976 5.711734 5.081963 3.669532 2.625097 1.406186 0.000000 5.246331 6.674583 6.806421 8.188962 8.788439 8.178208 6.804346 5.971035 4.521377 3.764373 2.372934 1.405137 0.000000 4.352294 6.049251 6.452724 7.866560 8.666818 8.275940 6.964005 5.899866 4.507286 4.174001 2.832347 2.514040 1.421606 0.000000 2.948060 4.666729 5.165100 6.576290 7.470735 7.225434 5.988622 4.789805 3.506491 3.578524 2.518584 2.932160 2.442590 1.406685 0.000000 2.227438 4.195761 5.018261 6.369860 7.451904 7.460204 6.369379 5.028520 4.005454 4.480130 3.676144 4.268663 3.743520 2.502363 1.348964 0.000000 2.817956 4.030984 4.197470 5.600709 6.336541 5.949400 4.662790 3.561079 2.183677 2.200773 1.390835 2.394816 2.651874 2.338959 1.398798 2.337524 0.000000 1.972835 2.721269 2.851061 4.261211 5.078337 4.855989 3.688505 2.408195 1.322012 2.196691 2.253504 3.558976 4.004498 3.613197 2.398804 2.699665 1.359096 0.000000 4.480344 2.488401 2.140673 1.086108 2.155083 3.409748 3.864073 3.415131 4.641992 5.952916 6.864097 8.268431 8.901976 8.436611 7.086113 6.682226 6.263866 4.905372 0.000000 6.396791 4.472859 3.429505 2.143176 1.086121 2.164348 3.393982 3.903581 5.353170 6.346631 7.577986 8.939601 9.874542 9.739388 8.524986 8.446936 7.413482 6.140581 2.474793 0.000000 6.804372 5.283346 3.938045 3.408317 2.168634 1.084933 2.149281 3.428058 4.634018 5.125096 6.512880 7.715209 8.884257 9.107046 8.133827 8.455346 6.811927 5.806203 4.311774 2.505971 0.000000 5.528949 4.656758 3.443772 3.864349 3.389242 2.140163 1.086350 2.156780 2.689261 2.761670 4.163615 5.286686 6.512273 6.891602 6.099420 6.692872 4.711438 4.005028 4.950422 4.291297 2.463901 0.000000 5.110109 5.106655 4.342088 5.330112 5.326887 4.303123 2.958588 2.938326 2.138758 1.012775 2.161127 3.052149 4.363656 4.993025 4.538765 5.487487 3.186466 3.167487 6.344324 6.346418 4.757667 2.296569 0.000000 6.210682 7.109236 6.815352 8.052651 8.311163 7.401462 6.027380 5.630289 4.308963 3.051189 2.198361 1.083789 2.176099 3.486338 4.015139 5.352434 3.404482 4.449851 8.949612 9.368818 7.885365 5.422078 3.129502 0.000000 6.287454 7.758123 7.886870 9.264027 9.830643 9.167465 7.784250 7.016235 5.568068 4.708148 3.357432 2.135785 1.086892 2.146067 3.406747 4.632501 3.738548 5.091268 9.987007 10.916378 9.827042 7.413606 5.187474 2.470205 0.000000 4.964991 6.804301 7.342073 8.753685 9.626257 9.301082 8.008602 6.897222 5.535777 5.258966 3.916688 3.471012 2.171231 1.086140 2.177470 2.846571 3.352697 4.548279 9.249290 10.688091 10.155837 7.968068 6.076380 4.345412 2.447614 0.000000 2.123073 2.987000 4.320544 5.159862 6.526119 7.163852 6.610661 5.254366 5.129099 6.280560 6.155123 7.188856 6.993873 5.857944 4.558089 3.371495 4.828127 4.095593 4.904234 7.244054 8.246754 7.389182 7.213623 8.227099 7.955926 6.168422 0.000000 3.045320 4.210187 5.494789 6.348742 7.695676 8.300917 7.696561 6.334633 6.063440 7.099997 6.788293 7.665860 7.270169 6.016402 4.874814 3.589754 5.425811 4.931709 6.082295 8.406753 9.375017 8.418187 8.064423 8.729069 8.141864 6.126182 1.352463 0.000000 4.374260 5.290396 6.599009 7.281304 8.648767 9.390194 8.902171 7.568795 7.402562 8.475294 8.174757 9.031436 8.574514 7.274334 6.198072 4.881730 6.806544 6.298550 6.844228 9.252426 10.460225 9.681658 9.433031 10.099949 9.404421 7.272077 2.404680 1.391703 0.000000 4.918827 5.400093 6.711285 7.179160 8.553785 9.454054 9.132888 7.854305 7.893750 9.073961 8.920904 9.881815 9.525430 8.258728 7.097296 5.786739 7.567538 6.891360 6.570399 9.035139 10.512904 10.004868 9.997683 10.941294 10.402685 8.325275 2.795795 2.403318 1.396611 0.000000 4.373951 4.464746 5.745447 6.106184 7.474761 8.432400 8.200469 6.974002 7.168221 8.419471 8.425418 9.497375 9.301870 8.131377 6.866092 5.636508 7.127549 6.289801 5.447575 7.919973 9.480516 9.120571 9.295613 10.525830 10.246200 8.348508 2.404133 2.741753 2.402057 1.396675 0.000000 3.045143 3.152269 4.472485 5.009231 6.396656 7.238565 6.901565 5.635866 5.784824 7.035554 7.078594 8.192460 8.089012 6.997727 5.675004 4.534968 5.810913 4.921031 4.515721 6.967407 8.306497 7.788720 7.908664 9.202906 9.071355 7.334425 1.352203 2.323994 2.742501 2.403812 1.391745 0.000000 3.034857 4.538099 5.718336 6.715079 8.001165 8.450237 7.711420 6.346780 5.875906 6.765353 6.305556 7.059815 6.569415 5.301703 4.276031 3.048729 4.964422 4.685488 6.599680 8.790252 9.506883 8.325561 7.742399 8.119594 7.388611 5.350837 2.071161 1.084228 2.166749 3.399905 3.825076 3.284948 0.000000 5.183963 6.248739 7.530638 8.245901 9.596017 10.299050 9.768037 8.431624 8.176641 9.173290 8.768536 9.519071 8.948101 7.612195 6.667678 5.369732 7.406931 7.032191 7.832271 10.208503 11.362416 10.505659 10.142163 10.587334 9.702334 7.482764 3.372213 2.144071 1.084300 2.169638 3.398787 3.825970 2.493645 0.000000 6.003855 6.420793 7.712879 8.088385 9.447024 10.409696 10.150491 8.895428 8.971918 10.158432 9.998780 10.940825 10.543900 9.250378 8.128200 6.803008 8.640408 7.976391 7.402817 9.857084 11.455682 11.043858 11.079775 12.004737 11.395551 9.254837 3.880831 3.394056 2.162254 1.085037 2.162017 3.394254 4.312017 2.516698 0.000000 5.183721 4.956042 6.145006 6.300850 7.618314 8.681552 8.592561 7.452325 7.792280 9.080610 9.185657 10.302745 10.171576 9.038726 7.756231 6.566340 7.931712 7.018344 5.519780 7.940998 9.693732 9.560190 9.911571 11.309171 11.130754 9.286549 3.371661 3.825256 3.398701 2.169549 1.084324 2.143952 4.907897 4.319518 2.516059 0.000000 3.034402 2.591505 3.813198 4.240234 5.603022 6.479469 6.227366 5.037148 5.351707 6.644024 6.850587 8.044810 8.097304 7.131949 5.772942 4.793742 5.688136 4.665248 3.737705 6.150774 7.530392 7.150456 7.450278 9.003596 9.115908 7.590285 2.070830 3.284976 3.825914 3.400683 2.167355 1.084328 4.137413 4.908697 4.312471 2.494241 0.000000 2.128812 2.900502 3.814338 4.905275 6.057207 6.346870 5.565563 4.265559 3.866863 4.788509 4.652696 5.655505 5.631661 4.763844 3.551184 2.921434 3.532465 2.960097 5.045045 6.926648 7.371847 6.156275 5.670695 6.611509 6.600313 5.286184 2.963355 4.029362 5.097739 5.296227 4.493944 3.260466 4.293144 5.995965 6.303566 5.054134 2.910148 0.000000 3.029514 4.088210 5.121200 6.156734 7.351627 7.691855 6.914300 5.608456 5.112238 5.910197 5.540413 6.331701 6.031199 4.985138 3.961911 3.120467 4.360028 4.080802 6.172660 8.178580 8.715939 7.477040 6.819784 7.320100 6.884301 5.244590 3.170013 3.940323 4.797269 4.982039 4.358734 3.411388 4.242402 5.608008 5.895690 4.923290 3.332019 1.352583 0.000000 4.363284 5.175013 6.093931 7.020160 8.137957 8.468061 7.739415 6.537416 6.076992 6.763510 6.395476 7.073609 6.759775 5.813709 4.989279 4.320480 5.368668 5.180586 7.013218 8.911313 9.441423 8.263049 7.597811 7.986903 7.516366 5.998579 4.431199 5.165796 5.833270 5.830349 5.151337 4.408170 5.526932 6.615807 6.615743 5.505565 4.203886 2.403312 1.391288 0.000000 4.922469 5.317465 5.992318 6.798435 7.762185 8.031070 7.376753 6.342291 6.011452 6.641879 6.464948 7.188785 7.096787 6.382908 5.575748 5.155801 5.655278 5.377986 6.861426 8.492680 8.925360 7.864224 7.349131 7.989342 7.863618 6.723682 5.303891 6.239568 6.966084 6.843503 5.958391 5.130792 6.630052 7.827051 7.635019 6.152718 4.642539 2.794303 2.403404 1.396557 0.000000 4.392077 4.422465 4.868838 5.637074 6.494868 6.697729 6.074350 5.137438 4.945166 5.620616 5.685267 6.571388 6.739959 6.195495 5.269603 5.020215 5.010408 4.542853 5.819518 7.242251 7.562653 6.566448 6.249767 7.315297 7.599977 6.747655 5.164650 6.286224 7.172460 7.071870 6.048233 5.013185 6.652826 8.109234 7.954346 6.248457 4.322090 2.402822 2.741999 2.401498 1.396139 0.000000 3.069279 3.119557 3.637440 4.579821 5.548424 5.759682 5.052820 3.952747 3.746844 4.603848 4.727617 5.779542 6.005147 5.408003 4.295406 4.005787 3.921827 3.260787 4.826931 6.388364 6.711138 5.615083 5.329231 6.600968 6.967950 6.058294 4.108286 5.287958 6.316702 6.353415 5.363000 4.145269 5.592703 7.263822 7.327142 5.721921 3.479335 1.351940 2.325213 2.742592 2.403731 1.391662 0.000000 3.004277 4.399501 5.558431 6.629458 7.890658 8.264231 7.459665 6.089196 5.520068 6.316328 5.811421 6.527297 6.051685 4.837020 3.847253 2.748499 4.515459 4.340031 6.590563 8.722791 9.316260 8.028087 7.282683 7.569683 6.865747 4.933611 2.722558 3.160715 3.972642 4.349527 4.011404 3.207194 3.394840 4.679864 5.252671 4.739866 3.475313 2.072597 1.083830 2.165482 3.399183 3.824980 3.286435 0.000000 5.164620 6.117955 7.108751 8.028218 9.179352 9.538415 8.803177 7.577722 7.065168 7.707319 7.221283 7.778797 7.304093 6.277538 5.591142 4.847112 6.165158 6.093811 7.961461 9.935612 10.518988 9.318229 8.561995 8.701077 7.966926 6.282352 4.949438 5.462549 5.943138 5.930007 5.428097 4.915840 5.819062 6.613489 6.596007 5.763757 4.879279 3.370537 2.142732 1.084138 2.169850 3.398298 3.825884 2.490798 0.000000 6.007361 6.340253 6.957826 7.683368 8.579736 8.837964 8.229540 7.279147 6.969127 7.519505 7.336223 7.970218 7.861561 7.207626 6.516682 6.147813 6.615038 6.399736 7.725975 9.258232 9.679942 8.680384 8.166805 8.708507 8.551499 7.490781 6.313224 7.208136 7.841717 7.638300 6.757410 6.052553 7.621003 8.677848 8.349729 6.845055 5.554093 3.879291 3.393833 2.161993 1.084988 2.161710 3.394180 4.310725 2.516885 0.000000 5.208454 4.944568 5.136746 5.742938 6.405560 6.534325 6.010380 5.293706 5.241116 5.824694 6.057327 6.939084 7.268679 6.901156 6.034456 5.936265 5.594985 5.096342 5.987934 7.088330 7.293465 6.447346 6.301722 7.562107 8.105743 7.524012 6.096554 7.275260 8.164943 8.000155 6.896251 5.868357 7.650585 9.127377 8.866730 6.997112 5.063606 3.370032 3.825362 3.398302 2.169327 1.084204 2.143006 4.907676 4.319394 2.516337 0.000000 3.080292 2.636861 2.789533 3.718936 4.568052 4.694316 3.999626 2.984957 2.991646 3.930705 4.350087 5.541230 6.006207 5.589171 4.441324 4.337622 3.734287 2.852590 4.136433 5.447772 5.633581 4.588699 4.560714 6.283027 7.014888 6.382424 4.428708 5.673227 6.775626 6.830325 5.789710 4.494334 5.935083 7.740662 7.832884 6.135670 3.727574 2.074520 3.288019 3.825270 3.397443 2.163009 1.083383 4.142272 4.907954 4.308356 2.486983 0.000000 1.995275 2.987178 3.686764 4.770012 5.842618 6.066792 5.276750 4.036662 3.671527 4.618276 4.543706 5.574369 5.605284 4.786104 3.572768 3.021868 3.469028 2.828473 4.989162 6.721323 7.062843 5.835446 5.483502 6.512617 6.584308 5.346213 2.875707 3.165759 4.434946 5.266688 5.079462 3.994935 2.775332 4.992781 6.285542 5.996102 4.272804 4.118128 4.871690 6.250692 6.906803 6.369335 5.017880 4.557112 6.943212 7.990654 7.134607 4.836444 0.000000 2.481554 3.434082 3.832469 4.983495 5.888891 5.892333 4.972122 3.832064 3.276235 4.014097 3.913278 4.890346 5.016966 4.382001 3.300788 3.124141 3.029397 2.576879 5.386301 6.824219 6.825023 5.375370 4.836103 5.769003 5.979093 5.036669 3.775923 4.055312 5.344596 6.224975 6.030580 4.898966 3.525339 5.836747 7.243677 6.935277 5.085189 4.536585 5.368239 6.716496 7.292985 6.674184 5.315732 5.121899 7.443782 8.369923 7.374738 5.028227 0.972934 0.000000 C23H19N4O3Ru(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.34109999999976 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;30,29,31,28,32,27;41,40,42,39,43,38;49;1/E:;2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50RuOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/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;s1;s27;s28;s29;s30;s27s31;s28;s29;s30;s31;s32;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1729686 0.1328134 0.1075682 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 586 591 591 591 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1426.60975075157 -1426.61388658584 -0.004135834267 -1426.61651454411 -0.002627958269 -1426.61818557080 -0.001671026690 -1426.61831909053 -0.000133519733 -1426.61833683339 -0.000017742855 -1426.61833907249 -0.000002239103 -1426.61834019744 -0.000001124950 -1426.61834101207 -0.000000814632 -1426.61834158272 -0.000000570647 -1426.61834192610 -0.000000343384 -1426.61834203102 -0.000000104922 -1426.61834208481 -0.000000053786 -1426.61834209369 -0.000000008878 -1426.61834209650 -0.000000002813 -1426.61834209697 -0.000000000467 -1426.61834209710 -0.000000000130 -1426.61834209713 -0.000000000033 -1426.61834209711 0.000000000018 -1426.61834209714 -0.000000000025 -1426.61834210 20 0.7542 1.355652581521e+03 -9.972972590906e+03 3.855599653361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1140076 IEndB= 1140076 NGot= 13421772800 MDV= 13421006005 LenX= 13421006005 LenY= 13420636949 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. 0.7542 alpha 108 109 110 111 112 113 114 115 116 117 118 O O O O O O V V V V V -0.240127 -0.228653 -0.226315 -0.218430 -0.201112 -0.190487 -0.045143 -0.044669 -0.039652 -0.027610 -0.022563 1.937188 1.982134 1.909656 2.568141 2.027143 1.750473 1.581804 1.593125 1.686478 2.258514 2.099839 beta 108 109 110 111 112 113 114 115 116 117 118 O O O O O V V V V V V -0.230837 -0.217503 -0.214428 -0.207095 -0.187385 -0.096024 -0.045034 -0.043458 -0.037575 -0.025495 -0.017658 1.358944 2.131116 1.755121 2.409599 1.842627 2.507941 1.588257 1.601830 1.749238 1.467961 1.764653 1.355652581521D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Ru 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 N C C C C C H H H H H N C C C C C H H H H H O H 99 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 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 -0.00001 0.01772 -0.00525 0.00368 -0.00237 0.00345 -0.00230 0.00424 -0.00244 -0.00058 0.00024 0.00012 0.00036 0.00052 -0.00053 0.00622 -0.00100 -0.00830 -0.00035 0.00018 -0.00039 0.00017 -0.00003 -0.00005 -0.00007 -0.00005 -0.00586 -0.00080 0.00017 -0.00044 -0.00001 -0.00066 0.00002 -0.00003 0.00005 -0.00004 0.00000 -0.00871 0.00134 -0.00059 0.00041 0.00012 0.00272 -0.00014 0.00000 -0.00005 0.00009 -0.00012 0.02301 -0.00164 0.00252 -10.74443 -5.89887 4.13259 -2.66643 3.88222 -2.58825 4.76478 -2.73855 -0.18711 0.27061 0.12958 0.40677 0.58671 -0.59150 -3.77344 -1.11962 -2.68204 -1.57798 0.80168 -1.72262 0.74664 -0.15222 -0.21557 -0.30885 -0.24122 -1.89458 -0.89717 0.18587 -0.49357 -0.00824 -0.73923 0.10087 -0.13480 0.21530 -0.15951 0.00445 -2.81351 1.51084 -0.66456 0.46153 0.13019 3.05463 -0.62416 0.00852 -0.21911 0.41271 -0.51846 -13.95008 -7.33834 0.00090 -3.83388 -2.10486 1.47461 -0.95145 1.38527 -0.92355 1.70019 -0.97718 -0.06677 0.09656 0.04624 0.14514 0.20935 -0.21106 -1.34646 -0.39951 -0.95702 -0.56306 0.28606 -0.61467 0.26642 -0.05432 -0.07692 -0.11021 -0.08607 -0.67603 -0.32013 0.06632 -0.17612 -0.00294 -0.26378 0.03599 -0.04810 0.07682 -0.05692 0.00159 -1.00393 0.53910 -0.23713 0.16469 0.04646 1.08997 -0.22271 0.00304 -0.07818 0.14727 -0.18500 -4.97774 -2.61850 0.00084 -3.58396 -1.96765 1.37848 -0.88942 1.29497 -0.86335 1.58936 -0.91348 -0.06241 0.09027 0.04322 0.13568 0.19570 -0.19730 -1.25869 -0.37347 -0.89463 -0.52636 0.26741 -0.57460 0.24905 -0.05077 -0.07191 -0.10302 -0.08046 -0.63196 -0.29926 0.06200 -0.16464 -0.00275 -0.24658 0.03364 -0.04496 0.07182 -0.05321 0.00149 -0.93849 0.50396 -0.22167 0.15395 0.04343 1.01892 -0.20820 0.00284 -0.07309 0.13767 -0.17294 -4.65325 -2.44781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.320618 -0.143744 0.012042 -0.012929 0.006341 -0.011774 0.006303 -0.008287 0.011560 0.003113 0.000043 -0.000235 -0.001612 -0.002503 -0.001443 -0.046363 0.006260 -0.000760 -0.000890 0.000432 0.000796 0.000969 0.001837 0.000909 -0.000048 -0.000811 0.007782 0.008801 0.001926 0.003454 0.001375 0.007067 0.004388 0.001474 0.000951 0.001232 0.002988 -0.007136 0.000952 -0.000813 -0.000998 -0.002075 -0.001625 0.001677 -0.000359 -0.000670 -0.000958 -0.002335 -0.146891 0.012221 0.133429 -0.056203 0.012032 -0.009710 0.006337 -0.011960 0.005526 -0.013336 0.000864 -0.000913 -0.002901 -0.001381 -0.001534 0.000493 0.004519 0.006597 0.000798 -0.015080 0.002696 0.000423 -0.000398 0.000101 -0.000839 -0.000300 0.000673 0.002059 -0.003626 -0.005074 -0.001153 -0.001615 -0.000529 -0.002514 -0.003157 -0.000889 -0.000461 -0.000431 -0.000457 -0.007270 -0.004215 -0.001480 0.000431 -0.002247 -0.006768 -0.001221 -0.000506 -0.000612 -0.000910 -0.003728 0.361545 -0.008610 0.187189 0.199947 -0.024073 0.022639 -0.012678 0.023734 -0.011828 0.021624 -0.012423 -0.002200 0.002858 0.001616 0.003147 0.002009 -0.003076 0.039766 -0.007058 0.015839 -0.001806 -0.000854 -0.000399 -0.001070 -0.000998 -0.000609 -0.000625 -0.001247 -0.004155 -0.003727 -0.000773 -0.001839 -0.000845 -0.004553 -0.001231 -0.000585 -0.000490 -0.000801 -0.002531 0.014406 0.003263 0.002293 0.000566 0.004321 0.008394 -0.000456 0.000865 0.001282 0.001869 0.006063 -0.214654 -0.003611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 0.142165 -0.015609 0.007951 0.001883 0.001345 0.001651 0.001970 0.004334 0.000764 -0.000073 -0.002060 -0.001235 -0.001211 -0.002155 -0.006539 0.003245 -0.006521 0.001250 -0.000494 0.000826 0.002264 0.001152 -0.000152 -0.000854 -0.001107 -0.000693 -0.001722 0.001007 0.000553 -0.001089 -0.001001 -0.004446 0.004401 0.000451 -0.000219 -0.001004 -0.005129 0.005304 -0.000133 0.001720 -0.002007 0.000998 -0.001931 0.004794 0.000537 -0.000002 0.000114 0.001548 0.195074 -0.006664 0.082768 0.057943 0.001132 0.001419 0.000383 -0.000737 0.000468 -0.004270 0.002035 0.000261 0.000513 -0.000597 -0.001418 0.001238 0.000098 0.008041 0.000915 -0.004690 -0.000330 0.000147 0.000267 0.000249 0.000292 0.000139 -0.000028 0.000005 -0.000472 0.003974 0.000795 0.000907 -0.000791 -0.001281 0.005600 0.000919 0.000121 -0.000542 -0.003886 -0.000907 -0.006991 -0.001564 -0.000729 0.000444 0.005930 -0.005008 -0.001045 -0.000395 0.000406 0.004994 -0.019732 -0.016282 0.016280 -0.205013 0.004373 0.003366 0.001466 -0.002767 0.001407 -0.001658 0.000944 -0.000294 -0.000793 0.000159 -0.000459 -0.002594 -0.000950 0.075023 -0.001277 0.002321 0.000982 0.000207 0.000140 0.000161 -0.000001 -0.000059 -0.000056 -0.000042 -0.001319 0.002359 -0.000875 0.002361 -0.000759 0.002841 0.002170 0.000116 0.000098 0.000198 0.002570 -0.003101 -0.002674 -0.001064 -0.000504 -0.000680 -0.001753 -0.003781 -0.000849 -0.000435 0.000139 0.002712 -0.037146 0.003172 0.9551 -0.2645 -0.1338 0.1376 0.7954 -0.5903 0.2625 0.5453 0.7961 -0.3716 0.146 0.2256 9.105 -3.576 -5.529 3.249 -1.276 -1.973 3.037 -1.193 -1.844 1 Ru 99 -0.4716 0.7425 0.4756 0.873 0.4693 0.133 0.1245 -0.4779 0.8696 -0.1776 -0.1433 0.3209 12.851 10.37 -23.221 4.586 3.7 -8.286 4.287 3.459 -7.746 2 O 17 -0.0052 -0.1174 0.9931 0.7183 -0.6914 -0.078 0.6958 0.7129 0.0879 -0.0246 0.0043 0.0203 -3.301 0.572 2.728 -1.178 0.204 0.974 -1.101 0.191 0.91 3 C 13 0.9071 -0.4208 0.0035 0.4185 0.9011 -0.1137 0.0447 0.1046 0.9935 -0.0138 -0.0093 0.0231 -1.851 -1.243 3.094 -0.661 -0.443 1.104 -0.618 -0.415 1.032 4 C 13 -0.0147 -0.0754 0.997 0.7203 -0.6924 -0.0417 0.6935 0.7175 0.0645 -0.0128 0.005 0.0078 -1.717 0.674 1.042 -0.613 0.241 0.372 -0.573 0.225 0.348 5 C 13 -0.6638 0.7467 0.0423 0.7475 0.6606 0.0697 -0.0241 -0.0779 0.9967 -0.0136 -0.0104 0.024 -1.823 -1.393 3.216 -0.65 -0.497 1.148 -0.608 -0.465 1.073 6 C 13 -0.0171 -0.0783 0.9968 -0.6461 0.7617 0.0488 0.7631 0.6431 0.0637 -0.0119 0.0039 0.008 -1.603 0.529 1.074 -0.572 0.189 0.383 -0.535 0.177 0.358 7 C 13 -0.5058 0.8624 -0.0195 0.8501 0.5022 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N168 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_31a_12_OH/Ru_31a_12_OH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1426.6183421 S2=0.754184 S2-1=0. 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