Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 132 C1[X(C20H15N4O6Ru)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 493.3071999999998 0 2 AuxInfo=1/1/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;44,45;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;s1;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408827/Gau-69315.inp" -scrdir="/localscratch/408827/" chk=Ru_31a_27_OOH_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_27_OOH/Ru_31a_27_OOH.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 45 46 102 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 16 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 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 15.9949146 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0 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= 17020 NPrTT= 94559 LenC2= 13545 LenP2D= 43110. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 564 RedAO= T EigKep= 4.22D-05 NBF= 564 NBsUse= 564 1.00D-06 EigRej= -1.00D+00 NBFU= 564 (5D, 7F) 14 15 16 27 28 29 30 31 32 39 40 41 42 43 46 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 34 35 36 37 38 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 11 12 44 45 6-31+g(d) 13 17 26 33 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 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 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 8 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 1 434 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 46 46 46 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 0 493.3071999999998 AuxInfo=1/1/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;44,45;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;s1;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107956 0.000000 2.899236 1.242178 0.000000 2.109010 2.251497 1.315048 0.000000 2.877774 2.398938 1.506970 2.387281 0.000000 4.197049 2.995728 2.599252 3.709263 1.393985 0.000000 4.712606 4.381831 3.839517 4.773859 2.400039 1.399988 0.000000 4.196405 5.109093 4.268236 4.874551 2.772059 2.430053 1.400226 0.000000 2.877196 4.734002 3.662946 3.927804 2.362870 2.772205 2.400102 1.393715 0.000000 2.897490 5.898433 4.717091 4.599326 3.662694 4.268197 3.839417 2.598823 1.506628 0.000000 2.102356 5.839749 4.600369 4.119965 3.928912 4.876626 4.775736 3.710151 2.387289 1.313432 0.000000 4.108690 7.049019 5.898855 5.839398 4.733598 5.107891 4.379870 2.993336 2.398139 1.242719 2.250285 0.000000 1.983161 3.526741 2.377825 2.596363 1.343930 2.369439 2.729779 2.369245 1.343995 2.377542 2.596258 3.526924 0.000000 5.028177 2.782815 2.861039 4.133389 2.152254 1.083792 2.172699 3.420572 3.855732 5.349363 5.911289 6.185376 3.349074 0.000000 5.796864 5.101551 4.742353 5.770857 3.386398 2.155305 1.084318 2.155043 3.386101 4.741792 5.772663 5.098460 3.814096 2.505653 0.000000 5.027120 6.186699 5.349348 5.908750 3.855589 3.420653 2.173097 1.083807 2.151773 2.860274 4.133789 2.779090 3.348768 4.331580 2.505436 0.000000 2.130756 5.521814 4.492067 3.284048 4.902177 6.269300 6.843337 6.263967 4.895847 4.477779 3.261472 5.507872 4.113782 7.015190 7.927594 7.006573 0.000000 3.048167 5.590990 4.749496 3.439787 5.480038 6.867441 7.616270 7.197657 5.878156 5.621587 4.448006 6.690588 4.933516 7.479276 8.690206 8.013431 1.365935 0.000000 4.362189 6.812119 6.055071 4.740056 6.845056 8.235042 8.983947 8.528292 7.186178 6.799680 5.556050 7.791581 6.287532 8.827190 10.060151 9.310100 2.396250 1.376861 0.000000 4.897776 7.827096 6.979820 5.684998 7.608114 8.992315 9.610193 9.001814 7.619299 7.003616 5.704774 7.862847 6.880882 9.672462 10.694370 9.688070 2.767594 2.393090 1.408882 0.000000 6.313949 9.139238 8.345657 7.045417 9.018258 10.404366 11.025799 10.398848 9.012314 8.332164 7.025004 9.125358 8.297034 11.069296 12.109805 11.059928 4.184186 3.727447 2.503039 1.419472 0.000000 7.034266 10.134546 9.277673 8.009505 9.820765 11.182865 11.693947 10.958083 9.571318 8.739739 7.449048 9.400636 8.991069 11.910018 12.770587 11.531518 4.958448 4.807791 3.737584 2.418573 1.378295 0.000000 6.618858 10.031372 9.080449 7.882057 9.433328 10.744431 11.119719 10.281758 8.917825 7.969471 6.730346 8.515615 8.489974 11.544291 12.176223 10.767100 4.717358 4.965874 4.217702 2.811819 2.437186 1.422509 0.000000 5.343017 8.908846 7.900703 6.752140 8.151303 9.437662 9.769019 8.915142 7.557644 6.614399 5.387098 7.186320 7.166842 10.267095 10.819789 9.397886 3.584512 4.119526 3.725339 2.472058 2.837560 2.434755 1.376701 0.000000 4.276142 7.693671 6.715116 5.504043 7.098970 8.438711 8.899262 8.160571 6.775496 6.008698 4.721336 6.772893 6.208426 9.217031 9.973807 8.759178 2.303896 2.698661 2.413316 1.433169 2.461292 2.802157 2.414859 1.421532 0.000000 2.981283 6.636195 5.576407 4.445089 5.817441 7.131794 7.546852 6.800778 5.418394 4.703060 3.432471 5.542607 4.872379 7.948853 8.618633 7.413713 1.310650 2.343124 2.789506 2.451330 3.725298 4.165002 3.638401 2.382174 1.363482 0.000000 3.012018 4.833351 4.099060 2.818852 4.984198 6.341797 7.208014 6.953047 5.722887 5.711943 4.679524 6.852025 4.651494 6.855082 8.254682 7.840490 2.073240 1.082995 2.166585 3.401010 4.655441 5.817100 6.042502 5.196216 3.777130 3.277288 0.000000 5.184106 7.134340 6.518184 5.224752 7.452664 8.826964 9.666824 9.307945 8.002015 7.711651 6.499511 8.731457 7.028959 9.331215 10.727653 10.129875 3.375387 2.141161 1.084706 2.177927 2.784728 4.149434 4.910312 4.636741 3.417621 3.873398 2.516453 0.000000 6.955760 9.447637 8.750352 7.440082 9.548481 10.941804 11.649043 11.101709 9.726639 9.133964 7.830875 9.977814 8.926998 11.541222 12.731266 11.810118 4.847722 4.114254 2.752838 2.165534 1.085335 2.152222 3.429282 3.922880 3.441440 4.608867 4.881820 2.592506 0.000000 8.113275 11.133413 10.310012 9.033901 10.889548 12.255816 12.778235 12.041421 10.654545 9.805642 8.516538 10.438056 10.073537 12.969689 13.855154 12.606584 6.026803 5.794681 4.632818 3.405790 2.137458 1.085236 2.169141 3.405353 3.887179 5.249695 6.767063 4.873506 2.483211 0.000000 7.478453 10.968726 9.998591 8.835741 10.274364 11.551089 11.850138 10.951443 9.614542 8.584764 7.399550 9.016324 9.283905 12.379042 12.887766 11.366174 5.678841 6.022239 5.302810 3.896674 3.407884 2.169679 1.085109 2.136217 3.403601 4.515493 7.102685 5.980645 4.312289 2.480644 0.000000 5.317622 9.038863 7.975942 6.931583 8.043920 9.254403 9.452594 8.513413 7.204134 6.163021 5.032928 6.603664 6.976826 10.136223 10.470666 8.903761 3.897516 4.718712 4.577123 3.447590 3.922368 3.430360 2.156030 1.084927 2.164809 2.589366 5.754925 5.559835 5.007653 4.314837 2.490575 0.000000 2.166739 4.808497 3.736710 3.002589 3.729588 4.867827 5.305790 4.791065 3.633007 3.551032 2.849385 4.577067 3.005573 5.638888 6.315671 5.519936 2.941897 3.254145 4.471302 5.254252 6.597032 7.475160 7.280186 6.146735 4.973243 3.938160 2.912213 5.059667 7.063868 8.501112 8.200221 6.295389 0.000000 3.131226 4.431089 3.592733 3.118448 3.727633 4.695636 5.276341 5.053862 4.159797 4.450500 4.019991 5.451752 3.437131 5.281931 6.192859 5.840958 4.028892 4.012130 5.195209 6.194265 7.495479 8.499054 8.443904 7.370186 6.120563 5.156903 3.335631 5.558810 7.814231 9.491547 9.404792 7.590032 1.350986 0.000000 4.447016 5.564131 4.868402 4.442835 4.978680 5.777441 6.253580 6.025374 5.258369 5.436571 5.045470 6.275112 4.717445 6.292735 7.067660 6.693591 5.060308 4.861686 5.845687 6.865589 8.051142 9.084355 9.133675 8.161966 6.934222 6.121323 4.189255 6.051937 8.264301 10.014729 10.092140 8.443899 2.401947 1.391976 0.000000 4.957838 6.807448 5.994809 5.410841 6.001957 6.842338 7.145880 6.681729 5.825075 5.649525 5.141923 6.321823 5.480867 7.471502 7.972794 7.206919 5.210463 5.046706 5.834248 6.681129 7.756024 8.697135 8.739591 7.851059 6.739706 6.069190 4.612592 6.064893 7.985416 9.578771 9.645441 8.138786 2.793673 2.403799 1.395666 0.000000 4.377200 7.057549 6.073887 5.329488 5.992297 6.956570 7.159919 6.469115 5.437026 4.934511 4.241908 5.547373 5.199486 7.728337 8.064492 6.931926 4.378408 4.430013 5.162271 5.775565 6.848873 7.653288 7.570370 6.662917 5.667103 5.023080 4.288455 5.580711 7.215388 8.553817 8.423704 6.892853 2.403525 2.742885 2.401114 1.396334 0.000000 3.035291 6.155458 5.067909 4.256607 4.966465 6.048936 6.293851 5.559820 4.376846 3.842973 2.989671 4.625331 4.055355 6.884079 7.277201 6.104289 3.163304 3.495490 4.439811 5.003579 6.232737 7.003874 6.784470 5.728414 4.691576 3.840816 3.455953 5.059393 6.734215 7.989823 7.652088 5.881294 1.352937 2.324518 2.740505 2.401902 1.390441 0.000000 3.163419 3.427069 2.725945 2.512775 3.031944 3.958542 4.754467 4.803603 4.050104 4.680394 4.394081 5.760528 3.122840 4.403126 5.644085 5.707877 4.349135 4.312807 5.566646 6.642230 7.973209 9.014750 8.967233 7.865578 6.579745 5.557877 3.496146 5.891492 8.269324 10.018723 9.943543 8.073865 2.076573 1.082552 2.159508 3.394733 3.824910 3.289081 0.000000 5.271385 5.638857 5.155030 4.910204 5.339758 5.977555 6.524101 6.494852 5.899702 6.268840 5.993446 7.100975 5.320991 6.330186 7.237244 7.180538 5.974241 5.665504 6.624655 7.738833 8.896868 9.991851 10.112042 9.164028 7.897667 7.098312 4.867885 6.708674 9.025603 10.900646 11.091714 9.475448 3.368563 2.142494 1.084026 2.169210 3.397997 3.823668 2.480973 0.000000 6.042411 7.717668 6.976864 6.430525 6.986923 7.746102 8.010466 7.568144 6.796408 6.604906 6.145243 7.180592 6.511910 8.328140 8.773041 8.030305 6.208072 5.954498 6.610746 7.447240 8.415878 9.355587 9.469570 8.666961 7.594057 7.023340 5.518347 6.733045 8.565224 10.175077 10.356854 8.988095 3.878594 3.394135 2.161135 1.084921 2.161646 3.392334 4.304737 2.516311 0.000000 5.164962 8.105733 7.092357 6.300273 6.965524 7.921188 8.027410 7.222369 6.184432 5.471243 4.743056 5.911971 6.075645 8.734085 8.917424 7.576912 4.909910 4.987465 5.508415 5.923773 6.849486 7.532222 7.434069 6.632653 5.800014 5.325596 5.020176 5.927387 7.227588 8.367147 8.212227 6.854437 3.370452 3.826033 3.398117 2.170181 1.084028 2.141741 4.907517 4.319527 2.517407 0.000000 2.981240 6.649878 5.489720 4.607324 5.319733 6.440274 6.592224 5.702077 4.426461 3.579932 2.519418 4.267701 4.232715 7.349890 7.598872 6.167482 2.789915 3.418049 4.246269 4.511946 5.717929 6.321103 5.944964 4.846929 3.965440 3.120150 3.699127 5.029761 6.357787 7.321355 6.749108 4.908066 2.073032 3.285548 3.822959 3.396672 2.163114 1.083259 4.144428 4.905466 4.308036 2.487628 0.000000 1.929811 4.571407 3.555166 2.967144 3.580098 4.747360 5.241713 4.779958 3.621340 3.628535 2.995282 4.675596 2.900450 5.499466 6.259163 5.549854 2.753038 3.819778 4.884550 5.090917 6.399853 6.903484 6.309073 5.028215 4.242968 3.036241 4.062423 5.789328 7.151880 7.958977 7.045798 4.834049 4.084998 5.016826 6.357288 6.863816 6.181272 4.800310 4.875823 7.139188 7.945804 6.855193 4.459476 0.000000 2.938452 4.408801 3.565926 3.507483 3.310089 4.152341 4.571869 4.291990 3.477757 3.859574 3.716064 4.788193 2.921552 4.830916 5.471858 5.044310 4.206029 5.207434 6.301821 6.532212 7.811410 8.265094 7.602908 6.328317 5.664225 4.477589 5.302704 7.157737 8.557050 9.301629 8.257678 6.006185 5.046720 5.798945 7.175455 7.826389 7.258607 5.899412 5.461780 7.851618 8.908225 7.987752 5.638890 1.473960 0.000000 3.130323 5.020421 4.091476 4.098257 3.484131 4.168629 4.280246 3.771899 3.011217 3.243110 3.312554 4.016331 2.849990 4.975278 5.147586 4.375321 4.530676 5.672321 6.779723 6.913565 8.195928 8.556072 7.770274 6.447706 5.905446 4.664177 5.824406 7.697718 9.008345 9.601840 8.355580 5.986134 5.129989 5.958972 7.291979 7.850835 7.211419 5.864354 5.720049 8.012265 8.919651 7.879933 5.530193 1.928430 0.976193 0.000000 C20H15N4O6Ru(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 0 493.3071999999998 AuxInfo=1/1/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;44,45;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:46RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;s1;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2284620 0.0998493 0.0931361 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= 578 580 580 581 581 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1535.49104874446 -1535.49885251927 -0.007803774814 -1535.49787550275 0.000977016522 -1535.49952316061 -0.001647657860 -1535.49960228879 -0.000079128180 -1535.49961839795 -0.000016109161 -1535.49962003267 -0.000001634716 -1535.49962081537 -0.000000782707 -1535.49962116880 -0.000000353431 -1535.49962137289 -0.000000204086 -1535.49962147990 -0.000000107009 -1535.49962151387 -0.000000033967 -1535.49962154568 -0.000000031816 -1535.49962155448 -0.000000008801 -1535.49962155629 -0.000000001811 -1535.49962155665 -0.000000000354 -1535.49962155672 -0.000000000075 -1535.49962155674 -0.000000000014 -1535.49962155677 -0.000000000032 -1535.49962155677 -0.000000000005 -1535.49962155681 -0.000000000035 -1535.49962155680 0.000000000008 -1535.49962156 22 0.7545 1.463694084247e+03 -1.025838575218e+04 3.910194322185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1110739 IEndB= 1110739 NGot= 13421772800 MDV= 13421025686 LenX= 13421025686 LenY= 13420666286 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. 0.7545 alpha 109 110 111 112 113 114 115 116 117 118 119 O O O O O O V V V V V -0.275626 -0.271021 -0.251455 -0.245941 -0.241591 -0.235176 -0.090826 -0.078616 -0.074593 -0.051260 -0.048460 1.196399 2.540211 1.451439 2.278886 2.550943 2.797292 1.701073 1.858669 1.592961 2.883171 1.828055 beta 109 110 111 112 113 114 115 116 117 118 119 O O O O O V V V V V V -0.275318 -0.266093 -0.250631 -0.235231 -0.229696 -0.113496 -0.090541 -0.077857 -0.073499 -0.047841 -0.044081 1.212934 2.535744 1.275411 2.401741 2.557412 2.637971 1.722501 1.865727 1.614743 1.666698 1.565166 1.463694084247D+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 Ru O C O C C C C C C O O N H H H N C C C C C C C C N H H H H H H N C C C C C H H H H H O O H 99 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 17 1 -0.00001 0.00170 -0.00098 0.00983 -0.00096 0.00009 -0.00062 0.00013 -0.00097 -0.00094 0.00952 0.00206 -0.00939 -0.00002 0.00006 -0.00003 -0.00748 -0.00062 -0.00015 -0.00013 0.00010 -0.00014 0.00009 -0.00011 -0.00015 -0.00242 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.01128 0.00137 -0.00058 0.00072 -0.00057 0.00166 -0.00015 0.00004 -0.00008 0.00004 -0.00016 0.03628 0.00235 0.00254 0.00245 -1.02992 -1.10069 -5.96056 -1.07962 0.10318 -0.70061 0.14270 -1.09581 -1.05271 -5.76881 -1.24836 -3.03543 -0.10924 0.28939 -0.15002 -2.41815 -0.69555 -0.17355 -0.14109 0.11281 -0.16113 0.10471 -0.12315 -0.17143 -0.78211 -0.06219 -0.14174 -0.04059 0.07050 -0.04175 0.05686 -3.64568 1.53550 -0.65364 0.80744 -0.63569 1.86162 -0.68648 0.18295 -0.37773 0.16914 -0.72379 -21.99337 -1.42243 11.36294 0.00088 -0.36750 -0.39275 -2.12688 -0.38524 0.03682 -0.25000 0.05092 -0.39101 -0.37563 -2.05845 -0.44545 -1.08312 -0.03898 0.10326 -0.05353 -0.86286 -0.24819 -0.06193 -0.05034 0.04025 -0.05750 0.03736 -0.04394 -0.06117 -0.27908 -0.02219 -0.05058 -0.01448 0.02516 -0.01490 0.02029 -1.30087 0.54790 -0.23324 0.28811 -0.22683 0.66427 -0.24495 0.06528 -0.13478 0.06036 -0.25827 -7.84778 -0.50756 4.05458 0.00082 -0.34354 -0.36715 -1.98823 -0.36012 0.03442 -0.23370 0.04760 -0.36552 -0.35115 -1.92427 -0.41641 -1.01251 -0.03644 0.09653 -0.05004 -0.80661 -0.23201 -0.05789 -0.04706 0.03763 -0.05375 0.03493 -0.04108 -0.05718 -0.26088 -0.02074 -0.04728 -0.01354 0.02352 -0.01393 0.01896 -1.21607 0.51219 -0.21803 0.26933 -0.21204 0.62097 -0.22899 0.06103 -0.12600 0.05642 -0.24143 -7.33620 -0.47447 3.79027 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 -0.286832 -0.000325 0.003756 -0.068969 0.009869 0.001932 0.004253 0.001315 0.008013 -0.000935 -0.057649 -0.009562 0.003675 0.001814 0.001058 0.001264 0.007875 0.005293 0.001547 0.002648 0.000729 0.001263 0.000638 0.002062 0.002211 0.011158 0.001062 0.000991 0.000686 0.000463 0.000587 0.001340 -0.007284 0.000727 -0.001980 0.000156 -0.001874 0.000906 -0.001736 -0.000795 -0.000773 -0.000773 -0.001237 -0.358734 -0.008413 0.000396 0.095604 0.009948 -0.004720 -0.003923 -0.008783 -0.000066 -0.005474 0.000275 -0.008661 -0.003849 0.042256 0.017099 -0.000241 -0.000985 -0.000682 -0.000983 -0.003004 -0.001710 -0.000666 -0.001498 -0.000302 -0.000679 -0.000293 -0.001169 -0.001024 -0.004841 -0.000311 -0.000465 -0.000338 -0.000232 -0.000302 -0.000757 0.010293 0.004881 0.003612 -0.000419 0.003176 0.003782 0.004490 0.001637 0.001467 0.001135 0.001019 -0.304113 -0.030244 0.004204 0.191228 -0.009623 0.000964 0.072891 -0.001086 -0.001865 0.001221 -0.001589 0.000649 0.004784 0.015393 -0.007537 -0.003434 -0.000829 -0.000377 -0.000282 -0.004871 -0.003584 -0.000881 -0.001150 -0.000427 -0.000584 -0.000346 -0.000893 -0.001187 -0.006317 -0.000750 -0.000526 -0.000348 -0.000231 -0.000285 -0.000583 -0.003009 -0.005607 -0.001632 0.000263 -0.001301 -0.004687 -0.002754 -0.000841 -0.000694 -0.000363 0.000219 0.662846 0.038656 -0.004600 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 0.196612 0.028215 0.001545 0.013454 -0.001422 -0.000031 -0.001070 -0.000039 -0.002248 -0.000770 0.043114 0.026809 -0.002799 -0.000036 -0.000141 -0.000289 -0.002826 -0.003798 -0.001325 -0.000502 -0.000248 0.000031 0.000148 0.000379 0.000103 0.000857 -0.004812 -0.000929 -0.000253 -0.000003 0.000192 0.000697 0.001097 0.004411 0.001225 -0.000721 -0.000807 -0.006132 0.004899 0.000629 -0.000096 -0.000658 -0.004231 -0.009817 0.022471 -0.006932 0.006449 -0.002195 -0.008229 0.017631 -0.003455 -0.000799 0.000255 0.001576 0.005012 0.008174 -0.035827 0.009027 0.000094 -0.000899 0.000149 0.001371 -0.000791 0.003264 0.001007 0.000302 0.000145 -0.000001 -0.000278 -0.000595 -0.000584 -0.003098 0.004634 0.000900 0.000238 -0.000023 -0.000253 -0.000989 -0.005333 0.002933 -0.001591 0.003916 -0.001952 0.000776 -0.001939 -0.000105 0.000149 -0.000401 -0.004162 -0.072207 -0.021796 0.003919 0.015856 0.000001 -0.000307 0.102846 -0.001203 0.000657 -0.000664 -0.000214 -0.002346 -0.001308 -0.106067 0.013195 -0.000248 -0.000019 -0.000042 -0.000116 0.000625 -0.001788 -0.000074 -0.000797 0.000400 -0.000744 0.000341 -0.000734 0.000574 -0.004723 -0.003766 -0.000400 -0.000047 -0.000033 -0.000034 -0.000232 0.001480 -0.000020 0.000446 0.000001 0.001476 0.003504 -0.002953 -0.000163 0.000460 0.001030 0.005104 -0.187689 -0.016313 -0.002632 0.9212 -0.3891 4.0E-4 0.3193 0.7553 -0.5723 0.2224 0.5273 0.82 -0.3699 0.1667 0.2032 9.063 -4.085 -4.978 3.234 -1.458 -1.776 3.023 -1.363 -1.661 1 Ru 99 0.7644 -0.6341 0.1162 -0.0685 0.0994 0.9927 0.6411 0.7668 -0.0326 -0.0241 -0.0095 0.0335 1.741 0.685 -2.427 0.621 0.245 -0.866 0.581 0.229 -0.809 2 O 17 0.6049 -0.4447 0.6606 0.226 0.8913 0.393 0.7636 0.0885 -0.6397 -0.0064 -0.0045 0.0108 -0.854 -0.599 1.453 -0.305 -0.214 0.519 -0.285 -0.2 0.485 3 C 13 -0.2252 0.8132 -0.5367 0.9689 0.1291 -0.211 0.1023 0.5675 0.817 -0.0755 -0.071 0.1465 5.465 5.139 -10.604 1.95 1.834 -3.784 1.823 1.714 -3.537 4 O 17 0.1075 0.9757 0.1911 0.2545 -0.2128 0.9434 0.9611 -0.0528 -0.2712 -0.0092 -0.0017 0.0109 -1.231 -0.234 1.466 -0.439 -0.084 0.523 -0.411 -0.078 0.489 5 C 13 0.1791 -0.2853 0.9416 0.1324 0.9553 0.2643 0.9749 -0.0773 -0.2089 -0.0022 1.0E-4 0.0021 -0.297 0.015 0.283 -0.106 0.005 0.101 -0.099 0.005 0.094 6 C 13 0.1047 0.9903 0.0918 -0.1126 -0.0799 0.9904 0.9881 -0.114 0.1031 -0.0056 0.0012 0.0044 -0.758 0.167 0.591 -0.27 0.06 0.211 -0.253 0.056 0.197 7 C 13 -0.3986 0.0702 0.9144 0.0926 0.9951 -0.036 0.9124 -0.0703 0.4032 -0.0023 3.0E-4 0.002 -0.308 0.037 0.27 -0.11 0.013 0.096 -0.103 0.012 0.09 8 C 13 0.0705 0.9782 0.1953 -0.4779 -0.1387 0.8674 0.8756 -0.1545 0.4577 -0.0093 -0.0017 0.011 -1.247 -0.233 1.48 -0.445 -0.083 0.528 -0.416 -0.078 0.494 9 C 13 0.8123 -0.0467 -0.5814 0.0979 0.9936 0.0569 0.575 -0.1031 0.8116 -0.0067 -0.004 0.0107 -0.905 -0.537 1.441 -0.323 -0.192 0.514 -0.302 -0.179 0.481 10 C 13 -0.2531 0.6878 0.6803 0.932 -0.0154 0.3622 0.2596 0.7257 -0.6371 -0.0785 -0.0723 0.1508 5.681 5.23 -10.912 2.027 1.866 -3.894 1.895 1.745 -3.64 11 O 17 0.856 -0.5146 -0.0502 -0.1262 -0.3021 0.9449 0.5014 0.8024 0.3236 -0.0262 -0.013 0.0392 1.896 0.938 -2.834 0.677 0.335 -1.011 0.633 0.313 -0.945 12 O 17 0.0259 0.0994 0.9947 0.4622 0.8811 -0.1 0.8864 -0.4624 0.0231 -0.0035 -0.0017 0.0051 -0.133 -0.065 0.198 -0.048 -0.023 0.071 -0.044 -0.022 0.066 13 N 14 0.289 0.2213 0.9314 -0.0564 0.9752 -0.2142 0.9557 -0.0093 -0.2943 -0.0011 -0.001 0.0021 -0.593 -0.522 1.116 -0.212 -0.186 0.398 -0.198 -0.174 0.372 14 H 1 0.0713 0.9926 0.0981 -0.1106 -0.0899 0.9898 0.9913 -0.0814 0.1034 -7.0E-4 -4.0E-4 0.0011 -0.371 -0.208 0.579 -0.132 -0.074 0.207 -0.124 -0.069 0.193 15 H 1 -0.489 -0.4419 0.7521 -0.1464 0.8915 0.4287 0.8599 -0.0995 0.5007 -0.0011 -0.001 0.0021 -0.589 -0.529 1.118 -0.21 -0.189 0.399 -0.197 -0.176 0.373 16 H 1 -0.0071 -0.2996 0.954 0.2484 0.9236 0.2919 0.9686 -0.239 -0.0678 -0.0051 -0.0036 0.0086 -0.195 -0.138 0.333 -0.07 -0.049 0.119 -0.065 -0.046 0.111 17 N 14 -0.1841 0.3109 0.9324 0.458 0.8665 -0.1985 0.8697 -0.3905 0.3019 -0.0048 -0.0033 0.0081 -0.647 -0.444 1.091 -0.231 -0.158 0.389 -0.216 -0.148 0.364 18 C 13 0.4681 0.6345 -0.615 0.0604 0.6714 0.7387 0.8816 -0.3829 0.276 -0.0016 -9.0E-4 0.0024 -0.211 -0.116 0.327 -0.075 -0.041 0.117 -0.07 -0.039 0.109 19 C 13 0.0437 0.7871 0.6153 -0.1655 -0.6017 0.7814 0.9852 -0.136 0.104 -0.0021 -6.0E-4 0.0027 -0.288 -0.081 0.369 -0.103 -0.029 0.132 -0.096 -0.027 0.123 20 C 13 -0.1739 -0.6545 0.7358 0.1185 0.7278 0.6754 0.9776 -0.2046 0.049 -8.0E-4 0.0 8.0E-4 -0.11 0.004 0.106 -0.039 0.001 0.038 -0.037 0.001 0.035 21 C 13 -0.0083 0.7293 0.6842 0.0185 -0.684 0.7293 0.9998 0.0187 -0.0078 -0.0014 1.0E-4 0.0013 -0.185 0.015 0.17 -0.066 0.005 0.06 -0.062 0.005 0.057 22 C 13 0.2182 -0.6455 0.7319 0.1049 0.7611 0.6401 0.9702 0.0629 -0.2338 -7.0E-4 0.0 7.0E-4 -0.098 0.002 0.096 -0.035 0.001 0.034 -0.033 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