Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 135 C1[X(C21H16N3O6Ru)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 491.31119999999976 0 2 AuxInfo=1/1/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;45,46;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;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:47RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOOH/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;s26;s1;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;s1;s45;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408734/Gau-16782.inp" -scrdir="/localscratch/408734/" chk=Ru_31a_29_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_29_OOH/Ru_31a_29_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 47 102 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 12 1 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 12.0000000 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 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 0 1 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 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= 17391 NPrTT= 96304 LenC2= 13822 LenP2D= 43851. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 565 RedAO= T EigKep= 3.30D-04 NBF= 565 NBsUse= 565 1.00D-06 EigRej= -1.00D+00 NBFU= 565 (5D, 7F) 14 15 16 27 28 29 30 31 32 33 40 41 42 43 44 47 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 26 35 36 37 38 39 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 11 12 45 46 6-31+g(d) 13 17 34 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 6 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 1 No pseudopotential on this center. 34 7 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 6 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 8 No pseudopotential on this center. 47 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 438 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 47 47 47 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 0 491.31119999999976 AuxInfo=1/1/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;45,46;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;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:47RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOOH/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;s26;s1;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;s1;s45;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108488 0.000000 2.899541 1.242429 0.000000 2.109559 2.252030 1.314596 0.000000 2.876484 2.398588 1.506209 2.385226 0.000000 4.195246 2.995385 2.598676 3.707633 1.394002 0.000000 4.710946 4.381595 3.839172 4.772201 2.400554 1.399959 0.000000 4.193739 5.108229 4.267024 4.871562 2.771648 2.429268 1.400192 0.000000 2.874633 4.733226 3.661764 3.924670 2.362326 2.771388 2.400263 1.393543 0.000000 2.895029 5.897129 4.715441 4.595894 3.661362 4.266433 3.838402 2.597535 1.505605 0.000000 2.099383 5.837195 4.597484 4.115425 3.926297 4.873919 4.774085 3.708298 2.385438 1.313285 0.000000 4.106253 7.048678 5.898056 5.836423 4.733429 5.107460 4.380176 2.993589 2.398545 1.243134 2.250302 0.000000 1.979909 3.526346 2.376800 2.592754 1.344258 2.370188 2.731619 2.370198 1.344440 2.376470 2.593134 3.527089 0.000000 5.026292 2.781652 2.859970 4.131795 2.151804 1.083803 2.172706 3.420012 3.854913 5.347578 5.908401 6.185019 3.349418 0.000000 5.795130 5.101306 4.742057 5.769352 3.386937 2.155562 1.084294 2.155330 3.386345 4.740847 5.771140 5.098859 3.815911 2.506121 0.000000 5.024094 6.185899 5.348129 5.905569 3.855206 3.420054 2.173015 1.083848 2.151453 2.858738 4.131972 2.778855 3.349471 4.331325 2.505795 0.000000 2.153178 5.530957 4.504269 3.294413 4.919281 6.286921 6.864115 6.285906 4.918351 4.501571 3.284987 5.530605 4.132971 7.030459 7.948275 7.028882 0.000000 3.066888 5.596959 4.757888 3.448108 5.491063 6.878789 7.629386 7.210710 5.891505 5.635662 4.461419 6.703935 4.944975 7.489114 8.703315 8.026474 1.374234 0.000000 4.382908 6.815769 6.061788 4.747338 6.854749 8.244418 8.995774 8.541420 7.200513 6.817035 5.574193 7.808816 6.299181 8.834233 10.071603 9.323720 2.406527 1.372530 0.000000 4.969803 7.873721 7.033290 5.735821 7.671161 9.056334 9.680412 9.075541 7.693581 7.081619 5.782186 7.940978 6.949097 9.731681 10.764604 9.763566 2.817227 2.417767 1.420351 0.000000 6.388401 9.170461 8.388167 7.084263 9.077545 10.465444 11.099145 10.481810 9.096261 8.428140 7.120149 9.227938 8.367872 11.121644 12.183315 11.149126 4.235485 3.737689 2.500939 1.418929 0.000000 7.157992 10.209338 9.366903 8.089711 9.935767 11.303402 11.833047 11.110117 9.721487 8.904629 7.608404 9.576964 9.121033 12.019310 12.911643 11.693669 5.042688 4.840463 3.745853 2.423898 1.380761 0.000000 6.793843 10.163189 9.226897 8.013202 9.611546 10.932078 11.329039 10.503978 9.135169 8.199957 6.950755 8.758225 8.683215 11.720530 12.389204 11.000570 4.832513 5.025511 4.237983 2.819197 2.436817 1.419437 0.000000 5.531833 9.061252 8.066230 6.901733 8.346201 9.640885 9.990034 9.145727 7.784945 6.849985 5.615499 7.426200 7.374567 10.460537 11.043376 9.635382 3.706186 4.188291 3.745574 2.469835 2.828933 2.429258 1.379093 0.000000 4.421837 7.812662 6.843173 5.624946 7.241794 8.583913 9.051562 8.315176 6.930066 6.162250 4.873745 6.920903 6.357120 9.356748 10.126367 8.913676 2.411154 2.767404 2.438683 1.432099 2.456625 2.802981 2.421518 1.420970 0.000000 3.068125 6.692861 5.642023 4.500084 5.902230 7.220241 7.645665 6.905412 5.523524 4.812437 3.541219 5.649740 4.966712 8.030500 8.717839 7.520752 1.330314 2.332813 2.757840 2.444044 3.738266 4.218153 3.727317 2.479166 1.415703 0.000000 3.027958 4.835982 4.104090 2.824420 4.991433 6.349569 7.216878 6.961094 5.731019 5.720234 4.686818 6.859663 4.658466 6.861832 8.263663 7.848305 2.085198 1.083654 2.153576 3.416980 4.646803 5.833535 6.096567 5.269751 3.849313 3.283131 0.000000 5.190780 7.119401 6.506320 5.215672 7.442375 8.815172 9.656915 9.300097 7.996801 7.711646 6.502368 8.731738 7.021533 9.316911 10.716740 10.122526 3.380967 2.131687 1.085028 2.178598 2.760414 4.130666 4.905919 4.639563 3.432245 3.842150 2.488352 0.000000 6.997786 9.438781 8.753635 7.443194 9.566831 10.959815 11.678950 11.142980 9.771052 9.193830 7.892541 10.045467 8.958660 11.549618 12.760199 11.857980 4.878038 4.103902 2.741477 2.166261 1.085812 2.150936 3.426454 3.914744 3.438649 4.607002 4.843760 2.554903 0.000000 8.232613 11.195153 10.388577 9.103231 10.997554 12.370057 12.914674 12.194113 10.804848 9.974791 8.678657 10.623380 10.199582 13.070569 13.993994 12.772480 6.106754 5.818158 4.634366 3.409612 2.139054 1.085725 2.167662 3.402821 3.888584 5.303857 6.768900 4.843553 2.478472 0.000000 7.672328 11.119734 10.165340 8.982420 10.479717 11.770092 12.096602 11.213538 9.867828 8.853642 7.651705 9.304419 9.506049 12.585240 13.140235 11.644137 5.800447 6.085009 5.323317 3.904337 3.409643 2.169397 1.085340 2.140586 3.410036 4.614913 7.161402 5.975066 4.310984 2.482774 0.000000 5.550762 9.240933 8.191657 7.124145 8.296643 9.519578 9.739651 8.811479 7.496571 6.464312 5.321619 6.910444 7.243807 10.390666 10.761531 9.210171 4.036441 4.804485 4.605383 3.448567 3.914844 3.422300 2.151761 1.085953 2.168313 2.708819 5.855783 5.572969 5.000650 4.308819 2.485321 0.000000 3.074526 6.909737 5.794439 4.809874 5.805085 7.030838 7.289434 6.431037 5.083230 4.222229 3.029558 4.932909 4.743141 7.912915 8.332271 6.944116 2.062126 3.302456 3.842897 3.437251 4.627108 4.876368 4.098626 2.728068 2.176684 1.085747 4.143655 4.926655 5.569231 5.944871 4.808326 2.505261 0.000000 2.161667 4.817763 3.745145 2.995415 3.749436 4.896090 5.336624 4.815962 3.650081 3.556447 2.838256 4.582712 3.019017 5.668095 6.349401 5.543998 2.933274 3.223433 4.424627 5.249995 6.577712 7.500203 7.363916 6.256271 5.050084 3.968112 2.886552 4.993189 7.006347 8.513483 8.301177 6.456092 4.253092 0.000000 3.128253 4.449863 3.607627 3.118671 3.747449 4.724371 5.301726 5.067035 4.163563 4.440058 3.998339 5.439914 3.443362 5.315861 6.221987 5.851060 4.029265 3.989660 5.149938 6.186751 7.460791 8.505090 8.512625 7.471313 6.196404 5.187910 3.316837 5.487675 7.735632 9.478703 9.488887 7.744716 5.551417 1.351027 0.000000 4.443805 5.585639 4.884431 4.442321 5.001742 5.813719 6.287658 6.044751 5.265321 5.426629 5.022241 6.262947 4.725836 6.336384 7.107997 6.710153 5.054491 4.827682 5.778702 6.828429 7.976415 9.045806 9.161084 8.228386 6.981283 6.134520 4.161376 5.954531 8.142087 9.951700 10.132892 8.565697 6.559438 2.402741 1.391928 0.000000 4.953975 6.825490 6.008943 5.406409 6.028512 6.884831 7.191357 6.714878 5.843166 5.650318 5.124095 6.322094 5.495287 7.519738 8.026191 7.239896 5.193881 4.997444 5.745167 6.615152 7.651720 8.626239 8.733095 7.883878 6.754444 6.062085 4.573483 5.946035 7.836146 9.483609 9.651705 8.225608 6.483112 2.794772 2.403467 1.395438 0.000000 4.372121 7.069379 6.084028 5.320809 6.018419 6.998094 7.208604 6.510556 5.464091 4.947842 4.232684 5.562956 5.217737 7.772510 8.120430 6.975798 4.352574 4.372219 5.067712 5.704294 6.751705 7.591975 7.567566 6.690938 5.670169 5.006043 4.244137 5.463531 7.081110 8.475702 8.436058 6.971405 5.360042 2.403729 2.741685 2.400471 1.396352 0.000000 3.029946 6.163261 5.075388 4.246761 4.989717 6.084219 6.336386 5.598670 4.405415 3.861717 2.986493 4.646140 4.074214 6.919707 7.324500 6.145196 3.138156 3.444394 4.365595 4.963946 6.180973 6.994619 6.831197 5.798510 4.726888 3.840649 3.417111 4.968651 6.648700 7.969895 7.716511 6.000849 4.121525 1.352951 2.323746 2.740543 2.402550 1.390605 0.000000 3.162306 3.450423 2.743521 2.520706 3.043821 3.975030 4.762472 4.798874 4.039654 4.660151 4.369867 5.738050 3.119124 4.427015 5.654620 5.699261 4.361113 4.308993 5.544682 6.659090 7.963373 9.045800 9.060428 7.989834 6.678524 5.605228 3.494562 5.844425 8.215095 10.030950 10.052319 8.251167 5.947333 2.076387 1.082559 2.158967 3.394117 3.823738 3.288426 0.000000 5.268435 5.664249 5.172415 4.912561 5.359993 6.010797 6.551767 6.505273 5.898773 6.251401 5.966332 7.079716 5.324658 6.373783 7.271573 7.186794 5.972914 5.638022 6.563145 7.704403 8.818640 9.947354 10.135817 9.230566 7.948217 7.114852 4.845997 6.614729 8.896650 10.827636 11.127546 9.598700 7.565300 3.369072 2.142386 1.084049 2.169184 3.397614 3.823703 2.480025 0.000000 6.038569 7.737489 6.991913 6.426571 7.014409 7.791272 8.058803 7.602565 6.814270 6.604559 6.126364 7.179362 6.526240 8.380519 8.830940 8.064874 6.190169 5.902969 6.513803 7.366025 8.288055 9.255942 9.435810 8.677633 7.592329 7.008042 5.478191 6.603828 8.390250 10.046290 10.333441 9.053055 7.452239 3.879702 3.393975 2.161131 1.084931 2.161870 3.392989 4.304224 2.516649 0.000000 5.159492 8.116036 7.101434 6.290063 6.992421 7.964944 8.080887 7.269967 6.216174 5.490899 4.738502 5.936109 6.095737 8.780139 8.979436 7.629201 4.877645 4.923575 5.402778 5.830852 6.730575 7.444106 7.400015 6.627565 5.772480 5.291197 4.972875 5.801376 7.076322 8.263406 8.192625 6.896405 5.613295 3.370396 3.824813 3.397517 2.170101 1.084021 2.141550 4.906331 4.319286 2.517593 0.000000 2.977146 6.654118 5.495065 4.596324 5.342665 6.474611 6.636898 5.747572 4.463544 3.614758 2.533763 4.306679 4.255465 7.382619 7.647921 6.217414 2.755832 3.365840 4.176054 4.474774 5.682505 6.330503 6.004701 4.920459 3.993357 3.111635 3.662378 4.950177 6.295721 7.326801 6.828879 5.027360 3.262080 2.073743 3.285582 3.823260 3.397055 2.162908 1.083472 4.144818 4.905773 4.308234 2.486554 0.000000 1.932756 4.625936 3.603051 3.023292 3.599327 4.756291 5.233140 4.756717 3.597652 3.587220 2.957092 4.626498 2.899757 5.516083 6.248640 5.517128 2.770694 3.869478 4.950077 5.197569 6.528349 7.075622 6.511699 5.222013 4.388363 3.107047 4.116955 5.855372 7.262874 8.137285 7.265766 5.051590 2.788024 4.078877 5.028986 6.364924 6.856297 6.158480 4.774858 4.904764 7.155310 7.937792 6.822587 4.418802 0.000000 2.944549 4.644043 3.762300 3.691833 3.408293 4.221267 4.552391 4.192735 3.370246 3.676270 3.559456 4.565581 2.920643 4.943127 5.448601 4.900239 4.230794 5.301292 6.409197 6.651240 7.956559 8.435295 7.777061 6.476976 5.783463 4.517033 5.428668 7.285059 8.702846 9.484501 8.441836 6.154329 4.019807 5.047368 5.848531 7.213795 7.821617 7.212523 5.848231 5.557966 7.915803 8.902051 7.913968 5.547068 1.476433 0.000000 3.144514 5.334150 4.362412 4.303276 3.719020 4.409370 4.441272 3.822274 3.017856 3.078886 3.129519 3.795226 2.968925 5.254627 5.308288 4.358917 4.487062 5.691510 6.791855 6.923674 8.226446 8.608726 7.830144 6.486954 5.916135 4.617552 5.894875 7.730661 9.040730 9.665890 8.427201 6.031828 3.932303 5.120207 6.014509 7.326329 7.820309 7.122469 5.773830 5.842602 8.082571 8.884320 7.748137 5.380922 1.926096 0.976135 0.000000 C21H16N3O6Ru(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 0 491.31119999999976 AuxInfo=1/1/N:22,23,21,24,19,18,26,20,25,17;7,6,8,5,9,3,10,13,2,4,11,12;37,36,38,35,39,34;45,46;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;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:47RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3HHHHHOOH/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;s26;s1;s34;s35;s36;s37;s34s38;s35;s36;s37;s38;s39;s1;s45;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2301793 0.0978178 0.0913537 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= 582 582 582 582 582 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1519.48164788279 -1519.48937193896 -0.007724056168 -1519.48837888728 0.000993051684 -1519.49007262492 -0.001693737645 -1519.49014686690 -0.000074241982 -1519.49016271346 -0.000015846553 -1519.49016438918 -0.000001675725 -1519.49016522008 -0.000000830901 -1519.49016561969 -0.000000399611 -1519.49016585767 -0.000000237977 -1519.49016598841 -0.000000130737 -1519.49016603041 -0.000000042009 -1519.49016606785 -0.000000037438 -1519.49016607728 -0.000000009431 -1519.49016607913 -0.000000001846 -1519.49016607951 -0.000000000377 -1519.49016607958 -0.000000000068 -1519.49016607962 -0.000000000045 -1519.49016607963 -0.000000000005 -1519.49016607963 -0.000000000002 -1519.49016607989 -0.000000000259 -1519.49016607987 0.000000000022 -1519.49016608 22 0.7544 1.447804911290e+03 -1.019331248115e+04 3.890180791536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1114387 IEndB= 1114387 NGot= 13421772800 MDV= 13421023238 LenX= 13421023238 LenY= 13420662638 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. 0.7544 alpha 109 110 111 112 113 114 115 116 117 118 119 O O O O O O V V V V V -0.273004 -0.268652 -0.245111 -0.240989 -0.235235 -0.231577 -0.080087 -0.074167 -0.063361 -0.049450 -0.047404 1.261431 2.547346 2.263636 2.286182 2.454322 2.025413 1.834059 1.593825 1.531412 2.710726 2.018398 beta 109 110 111 112 113 114 115 116 117 118 119 O O O O O V V V V V V -0.272576 -0.265570 -0.238495 -0.231888 -0.225270 -0.110702 -0.079521 -0.072900 -0.063080 -0.046843 -0.038630 1.250397 2.546810 1.499942 2.337484 2.357616 2.646960 1.838286 1.626749 1.528715 1.679107 3.050431 1.447804911290D+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 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 C H 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 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 17 1 -0.00001 0.00229 -0.00097 0.01082 -0.00109 0.00019 -0.00070 0.00015 -0.00101 -0.00099 0.00961 0.00156 -0.00964 -0.00003 0.00007 -0.00003 -0.00639 -0.00035 -0.00021 -0.00006 0.00004 -0.00006 0.00003 -0.00007 -0.00013 -0.00065 -0.00004 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.01075 0.00163 -0.00031 0.00052 -0.00053 0.00135 -0.00012 0.00006 -0.00006 0.00002 -0.00014 0.03459 0.00288 0.00256 0.00239 -1.39090 -1.08862 -6.55632 -1.22819 0.21027 -0.79178 0.17199 -1.13395 -1.11489 -5.82356 -0.94276 -3.11595 -0.15640 0.32410 -0.12573 -2.06390 -0.39626 -0.23831 -0.06876 0.04855 -0.06952 0.03815 -0.07791 -0.14629 -0.73032 -0.16823 -0.09923 -0.01960 0.03076 -0.02526 0.02538 -0.17414 -3.47427 1.83215 -0.34539 0.58815 -0.60048 1.51387 -0.55733 0.24865 -0.27979 0.07029 -0.64565 -20.97005 -1.74340 11.44778 0.00085 -0.49631 -0.38845 -2.33946 -0.43825 0.07503 -0.28253 0.06137 -0.40462 -0.39782 -2.07799 -0.33640 -1.11185 -0.05581 0.11565 -0.04486 -0.73645 -0.14139 -0.08503 -0.02454 0.01732 -0.02481 0.01361 -0.02780 -0.05220 -0.26060 -0.06003 -0.03541 -0.00699 0.01098 -0.00901 0.00905 -0.06214 -1.23971 0.65376 -0.12324 0.20986 -0.21427 0.54019 -0.19887 0.08873 -0.09983 0.02508 -0.23038 -7.48263 -0.62209 4.08485 0.00080 -0.46395 -0.36312 -2.18695 -0.40968 0.07014 -0.26411 0.05737 -0.37824 -0.37189 -1.94253 -0.31447 -1.03937 -0.05217 0.10811 -0.04194 -0.68844 -0.13218 -0.07949 -0.02294 0.01620 -0.02319 0.01272 -0.02599 -0.04880 -0.24361 -0.05611 -0.03310 -0.00654 0.01026 -0.00843 0.00846 -0.05809 -1.15889 0.61114 -0.11521 0.19618 -0.20030 0.50497 -0.18591 0.08294 -0.09333 0.02345 -0.21537 -6.99485 -0.58154 3.81857 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 -0.281735 -0.002922 0.003343 -0.073247 0.010214 0.001620 0.004531 0.001172 0.008181 -0.000365 -0.060783 -0.006607 0.003507 0.001802 0.001033 0.001272 0.006491 0.005049 0.001597 0.002268 0.000856 0.000956 0.000726 0.001655 0.002395 0.008804 0.001315 0.001015 0.000682 0.000480 0.000560 0.001205 0.005842 -0.007018 -0.000094 -0.001962 -0.000294 -0.001547 0.000227 -0.002053 -0.000835 -0.000727 -0.000710 -0.000944 -0.322366 -0.008924 -0.001096 0.098500 0.016639 -0.004184 -0.024153 -0.009756 0.000427 -0.005823 0.000581 -0.009385 -0.004157 0.050322 0.009569 -0.000318 -0.000996 -0.000684 -0.000974 -0.003149 -0.001704 -0.000674 -0.001227 -0.000411 -0.000452 -0.000370 -0.000886 -0.001181 -0.003633 -0.000193 -0.000453 -0.000331 -0.000238 -0.000284 -0.000644 -0.003326 0.010674 0.006011 0.003621 0.000229 0.002573 0.003782 0.005180 0.001699 0.001327 0.000983 0.000364 -0.317834 -0.027257 0.004635 0.183236 -0.013718 0.000841 0.097400 -0.000458 -0.002047 0.001293 -0.001753 0.001204 0.004522 0.010461 -0.002962 -0.003190 -0.000806 -0.000349 -0.000299 -0.003342 -0.003345 -0.000924 -0.001041 -0.000444 -0.000503 -0.000356 -0.000769 -0.001214 -0.005171 -0.001121 -0.000562 -0.000351 -0.000243 -0.000276 -0.000561 -0.002516 -0.003656 -0.005917 -0.001659 0.000065 -0.001026 -0.004009 -0.003126 -0.000864 -0.000600 -0.000273 0.000581 0.640199 0.036181 -0.003539 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 0.203947 0.033477 0.002112 0.011805 -0.001206 0.000196 -0.000962 -0.000081 -0.002384 -0.000891 0.041049 0.022787 -0.003229 0.000050 -0.000119 -0.000300 -0.003005 -0.003885 -0.001283 -0.000481 -0.000233 -0.000003 0.000149 0.000330 0.000179 0.000925 -0.004887 -0.000960 -0.000259 -0.000013 0.000172 0.000653 0.003689 0.001135 0.004869 0.001037 -0.000710 -0.000925 -0.005734 0.004856 0.000585 -0.000147 -0.000721 -0.004256 -0.010733 0.019128 -0.006315 -0.023272 -0.000814 -0.008436 0.019449 -0.003439 -0.000786 0.000170 0.001594 0.005019 0.008139 -0.031784 0.009095 0.000386 -0.000939 0.000146 0.001382 0.000126 0.003131 0.000945 0.000266 0.000141 -0.000008 -0.000217 -0.000518 -0.000461 -0.002081 0.004345 0.000849 0.000219 -0.000009 -0.000203 -0.000799 -0.005129 -0.004502 0.002051 -0.001138 0.002774 -0.001648 -0.000222 -0.001670 -0.000074 0.000082 -0.000461 -0.004543 -0.159266 -0.017328 0.003971 0.004825 0.000874 -0.000734 0.101254 -0.000609 0.000915 -0.001484 -0.000117 -0.001646 -0.001687 -0.105099 0.010783 0.000100 -0.000054 -0.000073 -0.000114 0.000410 -0.001741 -0.000131 -0.000405 0.000176 -0.000311 0.000138 -0.000349 0.000265 -0.001027 -0.003571 -0.000390 -0.000050 -0.000014 -0.000031 -0.000216 -0.001213 0.001422 0.000597 0.000610 0.000248 0.001515 0.004104 -0.002689 -0.000076 0.000533 0.001090 0.005067 -0.084506 -0.006698 -0.003768 0.9164 -0.3981 0.0419 0.2058 0.5583 0.8037 0.3434 0.7278 -0.5936 -0.3714 0.1806 0.1908 9.101 -4.426 -4.675 3.247 -1.579 -1.668 3.036 -1.476 -1.559 1 Ru 99 0.7973 -0.598 0.0814 -0.0674 0.0458 0.9967 0.5998 0.8002 0.0038 -0.0281 -0.0136 0.0417 2.034 0.986 -3.02 0.726 0.352 -1.078 0.679 0.329 -1.007 2 O 17 0.645 -0.337 0.6859 0.1226 0.9315 0.3424 0.7543 0.1368 -0.6421 -0.0067 -0.0042 0.0109 -0.903 -0.56 1.464 -0.322 -0.2 0.522 -0.301 -0.187 0.488 3 C 13 -0.1126 0.87 -0.48 0.9888 0.0503 -0.1407 0.0983 0.4905 0.8659 -0.0815 -0.0754 0.157 5.901 5.457 -11.358 2.106 1.947 -4.053 1.968 1.82 -3.789 4 O 17 0.0752 0.993 0.0913 0.2725 -0.1086 0.956 0.9592 -0.047 -0.2788 -0.0099 -0.0014 0.0113 -1.329 -0.184 1.513 -0.474 -0.066 0.54 -0.443 -0.061 0.505 5 C 13 0.1921 -0.304 0.9331 0.0537 0.9527 0.2993 0.9799 0.0074 -0.1994 -0.0025 7.0E-4 0.0018 -0.336 0.097 0.239 -0.12 0.035 0.085 -0.112 0.032 0.08 6 C 13 0.0846 0.9778 0.1918 -0.1144 -0.1817 0.9767 0.9898 -0.1046 0.0965 -0.0062 0.0015 0.0046 -0.832 0.208 0.624 -0.297 0.074 0.223 -0.277 0.069 0.208 7 C 13 -0.4017 0.0245 0.9155 0.095 0.9954 0.015 0.9108 -0.093 0.4021 -0.0025 6.0E-4 0.0019 -0.329 0.077 0.253 -0.118 0.027 0.09 -0.11 0.026 0.084 8 C 13 0.103 0.9895 0.1011 -0.4714 -0.0409 0.881 0.8759 -0.1384 0.4622 -0.0098 -0.0014 0.0112 -1.315 -0.189 1.504 -0.469 -0.067 0.537 -0.439 -0.063 0.502 9 C 13 0.7855 -0.1379 -0.6033 0.1854 0.9825 0.0167 0.5905 -0.125 0.7973 -0.0065 -0.0044 0.0108 -0.867 -0.584 1.451 -0.309 -0.208 0.518 -0.289 -0.195 0.484 10 C 13 -0.3915 0.6567 0.6446 0.8886 0.0879 0.4501 0.2389 0.749 -0.618 -0.0773 -0.0728 0.1501 5.594 5.269 -10.863 1.996 1.88 -3.876 1.866 1.758 -3.624 11 O 17 0.8271 -0.5569 -0.0765 -0.1534 -0.3546 0.9223 0.5408 0.7511 0.3787 -0.0228 -0.0086 0.0314 1.649 0.624 -2.273 0.588 0.223 -0.811 0.55 0.208 -0.758 12 O 17 -0.1481 -0.1949 0.9696 0.4723 0.8474 0.2425 0.8689 -0.4938 0.0335 -0.0033 -0.0021 0.0054 -0.126 -0.081 0.207 -0.045 -0.029 0.074 -0.042 -0.027 0.069 13 N 14 0.2887 0.2846 0.9141 -0.1064 0.9584 -0.2648 0.9515 0.0208 -0.307 -0.0011 -0.001 0.0021 -0.597 -0.527 1.124 -0.213 -0.188 0.401 -0.199 -0.176 0.375 14 H 1 0.0519 0.9819 0.1821 -0.118 -0.175 0.9775 0.9917 -0.0722 0.1068 -7.0E-4 -4.0E-4 0.0011 -0.376 -0.189 0.564 -0.134 -0.067 0.201 -0.125 -0.063 0.188 15 H 1 -0.4948 -0.399 0.772 -0.1201 0.9112 0.394 0.8607 -0.1023 0.4988 -0.0011 -0.001 0.0021 -0.6 -0.525 1.125 -0.214 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