Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 C1[X(C25H18N5ORu)] UB3LYP Gen SP #pguess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp pop=(regular, npa) 487.3703999999998 0 2 AuxInfo=1/1/N:2,3,20,19,7,8,14,13,23,5,17,11,24,4,21,6,18,9,15,12,25,22,10,16;41,40,42,39,43,38;49;1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50RuC3C3C3C3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3NHHHHHHHHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s1s6s9;s9;s11;s12;s13;s14;s1s12s15;s15;s17;s18;s19;s20;s1s18s21;s21;s2s23;s1s4s24;s2;s3;s5;s7;s8;s11;s13;s14;s17;s19;s20;s23;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408669/Gau-86056.inp" -scrdir="/localscratch/408669/" chk=Ru_41a_3_OH_LS-cartesianb3lyp.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_41a_3_OH/Ru_41a_3_OH.com auto genera 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 12 12 12 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 101.9037000 12.0000000 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 2 1 1 1 1 1 1 1 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= 104365 LenC2= 15656 LenP2D= 50055. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 577 RedAO= T EigKep= 1.59D-04 NBF= 577 NBsUse= 577 1.00D-06 EigRej= -1.00D+00 NBFU= 577 (5D, 7F) 26 27 28 29 30 31 32 33 34 35 36 37 44 45 46 47 48 50 6-31g(d,p) 2 3 4 5 6 7 8 9 11 12 13 14 15 17 18 19 20 21 23 24 39 40 41 42 43 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 49 6-31+g(d) 10 16 22 25 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 6 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 7 No pseudopotential on this center. 17 6 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 7 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 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 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 1 456 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 0 487.3703999999998 AuxInfo=1/1/N:2,3,20,19,7,8,14,13,23,5,17,11,24,4,21,6,18,9,15,12,25,22,10,16;41,40,42,39,43,38;49;1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50RuC3C3C3C3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3NHHHHHHHHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s1s6s9;s9;s11;s12;s13;s14;s1s12s15;s15;s17;s18;s19;s20;s1s18s21;s21;s2s23;s1s4s24;s2;s3;s5;s7;s8;s11;s13;s14;s17;s19;s20;s23;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.300951 0.000000 4.299263 1.371364 0.000000 3.075071 2.262873 1.439953 0.000000 3.440298 3.613995 2.523846 1.399981 0.000000 3.083074 4.751211 3.830389 2.499403 1.395743 0.000000 4.318075 6.100285 5.051165 3.840697 2.529001 1.449221 0.000000 4.320273 6.986942 6.091991 4.753355 3.610280 2.263638 1.364439 0.000000 3.087305 6.434673 5.787369 4.355920 3.566445 2.214703 2.262669 1.449085 0.000000 2.060510 5.059560 4.465080 3.025877 2.460847 1.377138 2.307312 2.307986 1.377626 0.000000 3.446700 7.375592 6.905903 5.467910 4.863116 3.566390 3.610302 2.530254 1.396520 2.460765 0.000000 3.079027 7.340847 7.128635 5.739737 5.463110 4.351631 4.750621 3.840814 2.498792 3.021898 1.400440 0.000000 4.301000 8.601812 8.490484 7.126991 6.901010 5.784204 6.091981 5.054556 3.831618 4.461682 2.525382 1.439942 0.000000 4.298447 8.488328 8.596717 7.333528 7.366046 6.427824 6.984050 6.101783 4.750813 5.053185 3.614902 2.262386 1.371401 0.000000 3.074081 7.124245 7.332661 6.147506 6.372030 5.628248 6.439918 5.803820 4.362208 4.272615 3.578064 2.221731 2.263245 1.439960 0.000000 2.051412 6.334204 6.331602 5.041220 5.097402 4.269588 5.062574 4.478718 3.030070 2.903837 2.469061 1.379609 2.298617 2.298023 1.379423 0.000000 3.440734 6.898093 7.364995 6.372117 6.880010 6.383229 7.388905 6.928989 5.481781 5.111134 4.880312 3.578296 3.614139 2.523220 1.400119 2.470587 0.000000 3.085894 5.781996 6.427563 5.629431 6.384350 6.168956 7.365384 7.160191 5.762968 5.063425 5.485889 4.366820 4.752481 3.830317 2.500036 3.036548 1.395824 0.000000 4.322579 6.091039 6.984863 6.442355 7.391237 7.366596 8.640488 8.534205 7.162219 6.365242 6.933875 5.808644 6.101902 5.051331 3.841971 4.486297 2.529826 1.449992 0.000000 4.325085 5.054148 6.102855 5.806492 6.931424 7.161409 8.534226 8.644249 7.372109 6.368027 7.398770 6.449608 6.988489 6.091802 4.753906 5.073980 3.610264 2.263508 1.364160 0.000000 3.090683 3.831277 4.751894 4.364458 5.483494 5.763078 7.161063 7.370757 6.176912 5.068464 6.395156 5.639949 6.434853 5.785663 4.354422 4.281232 3.564448 2.212834 2.262353 1.449806 0.000000 2.064924 4.460914 5.054489 4.275369 5.113602 5.064421 6.364869 6.367435 5.069127 4.125258 5.121797 4.283798 5.060728 4.464337 3.025257 2.915332 2.459364 1.375912 2.307482 2.308261 1.376485 0.000000 3.447980 2.524431 3.614752 3.578556 4.880262 5.484275 6.931261 7.396104 6.393980 5.119771 6.893989 6.385236 7.374959 6.903424 5.465326 5.108354 4.860457 3.564222 3.609955 2.530903 1.396556 2.459298 0.000000 3.078623 1.440045 2.262712 2.221613 3.577592 4.364410 5.805504 6.446433 5.638238 4.281097 6.384611 6.157615 7.339824 7.125746 5.736435 5.046206 5.459990 4.349535 4.750485 3.841706 2.499228 3.021063 1.400531 0.000000 2.051551 2.298833 2.298376 1.379230 2.469126 3.033392 4.482354 5.070387 4.279565 2.912438 5.108272 5.047272 6.334640 6.330566 5.039725 4.101735 5.096588 4.270437 5.065366 4.482334 3.033155 2.906451 2.470732 1.380000 0.000000 5.274092 1.082352 2.210748 3.322210 4.636851 5.818383 7.145775 8.061556 7.513649 6.137786 8.433133 8.341477 9.563151 9.363742 7.967118 7.275909 7.601276 6.385978 6.471243 5.290938 4.272493 5.143333 2.878004 2.239979 3.332813 0.000000 5.271491 2.210579 1.082346 2.239881 2.877680 4.271088 5.286678 6.470285 6.389530 5.146538 7.607049 7.969699 9.364688 9.557266 8.332486 7.271581 8.422514 7.506998 8.060370 7.149227 5.819496 6.133029 4.637654 3.322028 3.332266 2.709384 0.000000 4.525925 4.027455 2.726376 2.120025 1.085644 2.118987 2.733238 4.025916 4.320785 3.399415 5.684610 6.420010 7.859191 8.395955 7.440526 6.146942 7.965555 7.451000 8.417813 7.885286 6.436244 6.160562 5.697063 4.327799 3.404423 4.936665 2.647593 0.000000 5.287735 6.478608 5.286977 4.280734 2.882727 2.246985 1.082345 2.206335 3.323697 3.339261 4.636094 5.819642 7.140661 8.060447 7.518447 6.140127 8.444552 8.362582 9.598057 9.405562 7.999407 7.302100 7.630110 6.406101 5.162228 7.470316 5.301564 2.655353 0.000000 5.291018 8.063095 7.140224 5.822294 4.635981 3.324682 2.206665 1.082337 2.247069 3.340003 2.884707 4.282859 5.293545 6.483740 6.407491 5.160896 7.630710 8.000510 9.406970 9.602693 8.368807 7.306222 8.452222 7.525233 6.148271 9.135590 7.465943 4.939888 2.709671 0.000000 4.532231 8.405610 7.864545 6.425717 5.686107 4.322531 4.028308 2.736531 2.120496 3.400316 1.085615 2.121367 2.730065 4.030728 4.329967 3.405316 5.698442 6.439043 7.887589 8.424864 7.461420 6.168764 7.979237 7.453167 6.158293 9.471204 8.503744 6.404280 4.942628 2.659871 0.000000 5.274316 9.563785 9.366722 7.970609 7.605181 6.389446 6.473806 5.293105 4.274159 5.145360 2.879832 2.239949 1.082301 2.210810 3.322515 3.332550 4.636766 5.819434 7.147043 8.062919 7.513867 6.138962 8.432727 8.340895 7.276770 10.548406 10.193223 8.501512 7.470366 5.311620 2.652452 0.000000 5.270422 9.361583 9.556519 8.332809 8.423255 7.507144 8.059737 7.148550 5.818628 6.131610 4.638073 3.321729 2.210616 1.082346 2.239650 3.331899 2.876128 4.269651 5.285050 6.468381 6.386447 5.144472 7.603455 7.965946 7.270017 10.189096 10.540733 9.461442 9.134217 7.477239 4.940581 2.709512 0.000000 4.526416 7.856624 8.395102 7.440746 7.965553 7.449772 8.415278 7.882507 6.434078 6.157922 5.696328 4.327362 4.026141 2.724501 2.119694 3.405128 1.085701 2.119164 2.734037 4.026104 4.319217 3.398109 5.682574 6.417393 6.146448 8.497937 9.460827 9.051068 9.479700 8.521436 6.409760 4.934911 2.644436 0.000000 5.291916 7.139757 8.061187 7.520759 8.446758 8.363684 9.597949 9.405413 8.000324 7.302280 7.632445 6.408840 6.479844 5.287049 4.282204 5.165952 2.883994 2.247903 1.082349 2.206230 3.323554 3.339311 4.636032 5.819576 6.142749 7.467873 9.134753 9.482102 10.579596 10.230072 8.523331 7.471050 5.299762 2.656769 0.000000 5.295671 5.292971 6.484310 6.409710 7.632734 8.001448 9.406792 9.602608 8.370165 7.306745 8.454927 7.528462 8.064763 7.140231 5.823017 6.151840 4.636306 3.324757 2.206640 1.082366 2.247991 3.340191 2.885853 4.284040 5.164421 5.309161 7.477184 8.523865 10.229984 10.584797 9.489582 9.137079 7.464266 4.940647 2.709989 0.000000 4.533598 2.727521 4.028739 4.329083 5.697281 6.436787 7.884418 8.421915 7.460181 6.166577 7.979368 7.454108 8.405411 7.862666 6.423838 6.158848 5.684302 4.321026 4.028439 2.737379 2.120778 3.399154 1.085684 2.120973 3.406213 2.648567 4.938004 6.409312 8.520270 9.486603 9.064522 9.471176 8.500753 6.403263 4.943279 2.661369 0.000000 2.150856 4.800110 4.787620 3.724214 4.045515 3.776803 4.860398 4.878897 3.811759 3.005965 4.099645 3.752720 4.795630 4.767528 3.698209 2.931822 4.006299 3.737031 4.815517 4.838941 3.781826 2.981633 4.078382 3.747037 2.939763 5.696315 5.675819 5.000208 5.741191 5.771539 5.062087 5.696550 5.650248 4.956763 5.692319 5.730736 5.038294 0.000000 3.067740 5.955933 5.735896 4.582510 4.530041 3.962392 4.695077 4.494090 3.559277 3.199569 3.699048 3.539798 4.480367 4.706096 3.990766 3.190024 4.616020 4.700123 5.867100 6.065795 5.089118 4.161679 5.428262 5.013625 4.061180 6.883463 6.504142 5.383014 5.560662 5.219549 4.475602 5.205464 5.585696 5.473463 6.638485 6.983279 6.384772 1.352210 0.000000 4.398681 6.756856 6.551098 5.557811 5.510569 5.058077 5.652033 5.488397 4.751459 4.487095 4.847530 4.712155 5.443425 5.625173 5.051302 4.454024 5.568458 5.661253 6.674198 6.865017 6.015538 5.234875 6.308461 5.939734 5.140689 7.597313 7.232931 6.229349 6.388836 6.097868 5.463336 6.053300 6.373797 6.291530 7.358215 7.697896 7.159008 2.404894 1.391450 0.000000 4.948117 6.543208 6.519612 5.779930 6.000519 5.846835 6.616450 6.645901 5.896025 5.387873 6.079980 5.819775 6.532067 6.490745 5.749656 5.305067 5.955038 5.804615 6.561231 6.598563 5.867594 5.368946 6.060969 5.818510 5.314877 7.236088 7.194335 6.678071 7.287892 7.339865 6.779288 7.229710 7.156490 6.621236 7.221978 7.287885 6.754776 2.797288 2.403287 1.396206 0.000000 4.404396 5.458189 5.657586 5.085739 5.615313 5.703487 6.725511 6.908729 6.044455 5.256647 6.329218 5.945756 6.751529 6.529475 5.534190 5.136944 5.470708 5.018645 5.598002 5.440607 4.723875 4.470923 4.830024 4.714826 4.469365 6.062252 6.413681 6.347902 7.418364 7.744591 7.183684 7.595898 7.202794 6.179230 6.325285 6.044935 5.439323 2.404747 2.740358 2.400370 1.396169 0.000000 3.075726 4.491970 4.734559 4.024112 4.659883 4.740551 5.912927 6.105482 5.118070 4.185468 5.449909 5.022336 5.954484 5.719508 4.562590 4.060100 4.494298 3.924231 4.645617 4.448782 3.529611 3.181232 3.679408 3.540777 3.206407 5.210699 5.619379 5.523207 6.690135 7.024453 6.409064 6.885663 6.480725 5.340255 5.505581 5.171398 4.450848 1.352285 2.322405 2.740852 2.403634 1.391593 0.000000 3.055635 6.435084 6.081582 4.782719 4.474382 3.599874 4.103721 3.650499 2.688236 2.700203 2.699863 2.743377 3.748340 4.251375 3.751692 2.779458 4.669615 4.970419 6.278772 6.584952 5.573364 4.480977 5.966557 5.478835 4.349087 7.431170 6.817965 5.324090 5.034960 4.285330 3.410485 4.371539 5.202489 5.533864 7.032693 7.567758 6.988495 2.073856 1.083200 2.161554 3.396260 3.822900 3.285380 0.000000 5.204107 7.728955 7.415143 6.371491 6.133299 5.529459 5.868867 5.561547 4.981879 4.991613 4.968637 4.968875 5.565364 5.909228 5.580277 4.991785 6.253914 6.520965 7.588004 7.870004 7.038057 6.175414 7.360581 6.945849 6.059318 8.594588 8.030221 6.776273 6.553215 5.996235 5.384328 5.997635 6.616337 6.913003 8.217484 8.727336 8.230185 3.371452 2.142736 1.084247 2.169806 3.397637 3.824202 2.484792 0.000000 6.033123 7.395799 7.370044 6.723183 6.916656 6.791747 7.470658 7.502129 6.842879 6.402973 6.999845 6.764301 7.382897 7.339177 6.692216 6.319564 6.870280 6.749450 7.413629 7.453657 6.815151 6.385055 6.981750 6.764200 6.329803 8.018719 7.972206 7.510928 8.071376 8.128022 7.619598 8.010326 7.931276 7.451395 8.001676 8.073774 7.595457 3.882298 3.394009 2.162092 1.085010 2.162078 3.394310 4.307307 2.517503 0.000000 5.213101 5.585088 5.946032 5.617409 6.301923 6.563033 7.638861 7.912999 7.066761 6.197621 7.381694 6.953547 7.725494 7.396171 6.351615 6.058729 6.097217 5.493587 5.815416 5.513823 4.957613 4.979777 4.954764 4.976258 5.010825 6.011437 6.660785 6.971357 8.277791 8.773390 8.254952 8.594416 8.002212 6.728812 6.488574 5.941070 5.362363 3.371437 3.823687 3.397421 2.169432 1.084209 2.142930 4.905628 4.319191 2.516994 0.000000 3.070645 3.763642 4.281717 3.787059 4.711214 5.007767 6.319100 6.620160 5.601096 4.505552 5.988723 5.491424 6.438871 6.072879 4.771610 4.354663 4.448478 3.569205 4.059590 3.606815 2.660400 2.687868 2.682313 2.750477 2.803011 4.379026 5.235823 5.579760 7.077573 7.603838 7.012300 7.437532 6.802660 5.291731 4.986700 4.238173 3.386355 2.074262 3.285536 3.823273 3.396320 2.161446 1.083061 4.142720 4.906023 4.307255 2.484803 0.000000 1.981394 4.743641 4.759184 3.695057 3.998147 3.668098 4.738819 4.723988 3.639108 2.849334 3.952839 3.668523 4.747609 4.762346 3.697031 2.887561 4.001342 3.670373 4.744884 4.728431 3.638098 2.844551 3.950759 3.665050 2.885947 5.631424 5.657204 4.968663 5.638699 5.614108 4.916563 5.635792 5.660243 4.973770 5.646760 5.619566 4.915667 4.132173 4.961736 6.329947 6.929460 6.331841 4.964032 4.714537 7.057872 8.014469 7.061285 4.719596 0.000000 2.444650 5.110935 4.872059 3.723604 3.699203 3.196236 4.072765 4.041319 3.133850 2.514110 3.597570 3.641010 4.801617 5.076796 4.200101 3.205881 4.741680 4.563427 5.697615 5.689859 4.549863 3.738583 4.726731 4.213069 3.247646 6.051249 5.648459 4.584584 4.939044 4.887832 4.472046 5.564733 6.027921 5.709351 6.586124 6.573041 5.688178 4.513380 5.159942 6.543062 7.273090 6.804441 5.478238 4.751637 7.173439 8.350297 7.598723 5.350974 0.973243 0.000000 C25H18N5ORu(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 0 487.3703999999998 AuxInfo=1/1/N:2,3,20,19,7,8,14,13,23,5,17,11,24,4,21,6,18,9,15,12,25,22,10,16;41,40,42,39,43,38;49;1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:50RuC3C3C3C3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3NHHHHHHHHHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s3;s4;s5;s6;s7;s8;s1s6s9;s9;s11;s12;s13;s14;s1s12s15;s15;s17;s18;s19;s20;s1s18s21;s21;s2s23;s1s4s24;s2;s3;s5;s7;s8;s11;s13;s14;s17;s19;s20;s23;s1;s38;s39;s40;s41;s38s42;s39;s40;s41;s42;s43;s1;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1728296 0.1675185 0.1297522 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= 609 609 612 612 612 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1406.50302028714 -1406.50732081271 -0.004300525574 -1406.51061286776 -0.003292055047 -1406.51177550384 -0.001162636080 -1406.51184908024 -0.000073576395 -1406.51185492182 -0.000005841582 -1406.51185813354 -0.000003211718 -1406.51185858000 -0.000000446465 -1406.51185876037 -0.000000180365 -1406.51185884740 -0.000000087039 -1406.51185892828 -0.000000080876 -1406.51185898326 -0.000000054976 -1406.51185907236 -0.000000089099 -1406.51185911983 -0.000000047473 -1406.51185914012 -0.000000020289 -1406.51185914174 -0.000000001621 -1406.51185914190 -0.000000000166 -1406.51185914194 -0.000000000035 -1406.51185914194 0.000000000001 -1406.51185914 19 0.7554 1.335832033829e+03 -1.030601454229e+04 4.036646364438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1162317 IEndB= 1162317 NGot= 13421772800 MDV= 13420991090 LenX= 13420991090 LenY= 13420614708 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. 0.7554 alpha 109 110 111 112 113 114 115 116 117 118 119 O O O O O O V V V V V -0.250199 -0.237145 -0.214590 -0.204983 -0.199736 -0.194440 -0.082214 -0.080635 -0.044219 -0.025837 -0.021408 1.376378 2.538493 2.218476 2.164782 1.247858 1.410426 1.524459 1.500404 1.589244 1.412829 1.370349 beta 109 110 111 112 113 114 115 116 117 118 119 O O O O O V V V V V V -0.244248 -0.224803 -0.198362 -0.195729 -0.194640 -0.114042 -0.081017 -0.070532 -0.040204 -0.025292 -0.020953 1.705893 2.522806 1.246454 1.948673 1.668736 2.037531 1.541468 1.768828 1.693574 1.412514 1.368525 1.335832033829D+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 C C C C C C C C N C C C C C N C C C C C N C C N H H H H H H H H H H H H N C C C C C H H H H H O H 99 13 13 13 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 -0.00001 0.00144 0.00165 0.00082 -0.00108 0.00015 -0.00008 -0.00044 0.00039 -0.00809 -0.00120 0.00104 0.00151 0.00158 0.00092 -0.00753 -0.00109 0.00017 -0.00007 -0.00043 0.00041 -0.00777 -0.00123 0.00115 -0.00749 -0.00028 -0.00031 0.00007 -0.00006 -0.00003 0.00008 -0.00029 -0.00030 0.00007 -0.00006 -0.00003 0.00008 -0.01301 0.00237 -0.00112 0.00169 -0.00112 0.00241 -0.00025 0.00007 -0.00019 0.00007 -0.00025 0.02728 -0.00195 0.00222 1.62244 1.85022 0.92393 -1.20875 0.17384 -0.09347 -0.49090 0.43315 -2.61405 -1.34809 1.16495 1.69713 1.77151 1.03168 -2.43239 -1.22891 0.19334 -0.08045 -0.48127 0.45645 -2.50932 -1.38773 1.29551 -2.42000 -1.25787 -1.38145 0.32003 -0.27003 -0.13170 0.35111 -1.29635 -1.34286 0.33230 -0.27305 -0.13320 0.36755 -4.20455 2.66189 -1.25619 1.89564 -1.25352 2.71193 -1.10597 0.32052 -0.84929 0.32735 -1.10772 -16.53868 -8.71699 0.00079 0.57893 0.66021 0.32968 -0.43131 0.06203 -0.03335 -0.17516 0.15456 -0.93276 -0.48103 0.41568 0.60558 0.63212 0.36813 -0.86794 -0.43850 0.06899 -0.02871 -0.17173 0.16287 -0.89539 -0.49518 0.46227 -0.86352 -0.44884 -0.49293 0.11419 -0.09635 -0.04699 0.12529 -0.46257 -0.47917 0.11857 -0.09743 -0.04753 0.13115 -1.50029 0.94983 -0.44824 0.67641 -0.44729 0.96768 -0.39464 0.11437 -0.30305 0.11681 -0.39526 -5.90141 -3.11044 0.00074 0.54119 0.61717 0.30819 -0.40319 0.05799 -0.03118 -0.16375 0.14448 -0.87195 -0.44967 0.38859 0.56610 0.59091 0.34413 -0.81136 -0.40992 0.06449 -0.02683 -0.16054 0.15226 -0.83702 -0.46290 0.43214 -0.80723 -0.41958 -0.46080 0.10675 -0.09007 -0.04393 0.11712 -0.43242 -0.44793 0.11084 -0.09108 -0.04443 0.12260 -1.40249 0.88791 -0.41902 0.63232 -0.41813 0.90460 -0.36891 0.10691 -0.28329 0.10919 -0.36950 -5.51671 -2.90768 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 -0.197241 -0.007799 -0.010482 -0.009896 0.000264 -0.002413 -0.000632 0.002017 0.001767 0.003434 0.008069 -0.003047 -0.008089 -0.010306 -0.010107 -0.000100 0.000343 -0.002456 -0.000666 0.001996 0.001682 0.003435 0.008157 -0.002992 -0.000428 0.002330 -0.001934 -0.000696 0.000124 0.001386 0.002373 0.002345 -0.001908 -0.000685 0.000121 0.001391 0.002368 0.002924 -0.007479 0.001277 -0.007310 0.001333 -0.007078 0.001805 -0.000513 -0.001408 -0.000466 0.002102 -0.017148 0.007747 0.006262 -0.008883 -0.007641 -0.000261 0.007511 -0.000129 -0.000268 -0.000724 -0.006174 -0.000167 0.000267 -0.007767 -0.009021 -0.007336 -0.000269 0.008864 0.007574 -0.000175 -0.000303 -0.000750 -0.006222 -0.000244 0.000387 -0.008081 0.009130 -0.001224 0.003044 0.002193 0.000722 -0.000526 -0.000872 -0.001238 0.003023 0.002195 0.000728 -0.000530 -0.000863 -0.017153 0.005965 -0.006387 0.011215 -0.006355 0.006181 -0.004140 -0.001017 -0.000609 -0.001013 -0.004076 0.278562 -0.003003 0.190979 0.016682 0.018123 0.010158 -0.007775 0.002543 0.000900 -0.001293 0.004407 -0.003267 -0.008336 0.010814 0.017110 0.017642 0.010377 -0.008764 -0.007917 0.002631 0.000969 -0.001246 0.004540 -0.003191 -0.008545 0.011073 -0.008702 -0.001106 -0.001110 -0.001497 -0.000846 -0.000860 -0.001501 -0.001107 -0.001115 -0.001510 -0.000849 -0.000861 -0.001505 0.014229 0.001514 0.005110 -0.003905 0.005022 0.000897 0.002335 0.001530 0.002018 0.001480 0.001974 -0.261413 -0.004744 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 -0.251791 -0.002007 -0.001336 -0.003032 0.001753 0.005208 0.002123 0.001564 0.003480 0.004923 -0.000711 -0.005217 -0.002018 -0.001359 -0.002944 -0.013809 0.001769 0.005196 0.002122 0.001562 0.003483 0.005076 -0.000699 -0.005112 -0.013845 -0.001669 -0.000283 0.000816 0.001436 0.000985 -0.000202 -0.001684 -0.000280 0.000825 0.001440 0.000985 -0.000191 -0.002976 0.004554 -0.000704 0.001477 -0.000658 0.005018 -0.000204 -0.000095 0.000074 -0.000065 0.000050 -0.363664 0.013446 -0.004335 -0.002555 -0.002524 0.000009 0.000337 0.001106 0.000008 -0.000011 0.000617 0.000433 0.000054 0.004678 0.002073 0.002025 -0.000466 -0.009293 -0.000158 -0.001049 -0.000034 0.000075 -0.000295 -0.000063 0.000256 -0.005462 0.009522 0.000063 -0.000166 0.000063 0.000070 0.000055 0.000116 -0.000034 0.000146 -0.000031 -0.000027 0.000003 -0.000056 -0.000461 0.004867 0.000913 -0.000022 -0.001037 -0.004975 0.005734 0.000753 -0.000041 -0.000804 -0.005621 -0.006823 -0.015150 -0.002222 0.001791 0.001398 0.003062 0.000709 -0.000051 -0.000080 -0.000054 0.000591 0.000320 0.000077 -0.000735 -0.002320 -0.001998 -0.003697 0.012659 -0.000333 0.000398 0.000091 0.000065 -0.000830 -0.000061 0.000125 0.000282 -0.012392 0.000104 0.000183 0.000261 0.000075 0.000017 -0.000018 -0.000134 -0.000092 -0.000171 -0.000018 0.000004 0.000032 -0.000839 0.003850 0.000140 0.000250 -0.000550 -0.003719 -0.000227 -0.000041 -0.000047 -0.000053 -0.000047 -0.000846 -0.010292 0.829 0.5591 0.0087 -0.5585 0.8286 -0.0389 -0.0289 0.0274 0.9992 -0.3671 0.1761 0.191 8.995 -4.314 -4.681 3.21 -1.539 -1.67 3.0 -1.439 -1.561 1 Ru 99 0.6111 0.7915 0.0053 0.7841 -0.6063 0.1322 -0.1079 0.0767 0.9912 -0.0104 -0.0067 0.0171 -1.398 -0.896 2.294 -0.499 -0.32 0.819 -0.466 -0.299 0.765 2 C 13 0.9404 0.3339 0.0652 -0.3282 0.9408 -0.0843 -0.0895 0.0579 0.9943 -0.0111 -0.0073 0.0184 -1.494 -0.98 2.473 -0.533 -0.35 0.883 -0.498 -0.327 0.825 3 C 13 0.9569 0.2874 -0.0424 -0.2879 0.9186 -0.2709 -0.0389 0.2714 0.9617 -0.0108 -2.0E-4 0.011 -1.45 -0.029 1.479 -0.517 -0.01 0.528 -0.484 -0.01 0.493 4 C 13 -0.0324 -0.0425 0.9986 0.974 -0.2254 0.022 0.2241 0.9733 0.0487 -0.0078 -1.0E-4 0.008 -1.049 -0.018 1.067 -0.374 -0.006 0.381 -0.35 -0.006 0.356 5 C 13 0.7792 -0.6193 -0.0968 -0.154 -0.3388 0.9282 0.6076 0.7083 0.3594 -0.0067 0.0024 0.0043 -0.898 0.319 0.579 -0.32 0.114 0.206 -0.299 0.106 0.193 6 C 13 0.7365 -0.6763 -0.0173 0.059 0.0387 0.9975 0.6739 0.7356 -0.0684 -0.0026 9.0E-4 0.0017 -0.346 0.12 0.226 -0.124 0.043 0.081 -0.116 0.04 0.075 7 C 13 -0.3942 0.875 0.281 0.123 -0.2528 0.9597 0.9108 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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)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N296 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_41a_3_OH/Ru_41a_3_OH.com auto generated 0 2 Version=ES64L-G09RevE.01 State=2-A HF=-1406.5118591 S2=0.755399 S2-1=0. 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