Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 189 C1[X(C32H23N4O5Ru)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 621.4362000000001 0 2 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,38,32,37,29;51,52,50,53,48,47,55,49,54,46;63,64;1/E:(18,19);;;(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;/rA:65RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s38;s1;s46;s47;s48;s49;s50;s51;s52;s49s53;s46s54;s47;s48;s50;s51;s52;s53;s55;s1;s63;s64;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423500/Gau-59844.inp" -scrdir="/localscratch/423500/" chk=Ru_31a_16_OOH_LSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ru_31a_16_OOH/Ru_31a_16_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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 102 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 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 12 12 12 12 1 1 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 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 0 0 0 0 1 1 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 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= 31626 NPrTT= 176941 LenC2= 23115 LenP2D= 70213. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 754 RedAO= T EigKep= 2.61D-04 NBF= 754 NBsUse= 754 1.00D-06 EigRej= -1.00D+00 NBFU= 754 (5D, 7F) 21 22 23 24 25 26 27 28 39 40 41 42 43 44 45 56 57 58 59 60 61 62 65 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 35 36 37 38 47 48 49 50 51 52 53 54 55 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 18 63 64 6-31+g(d) 10 19 29 46 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 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 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 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 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 7 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 8 No pseudopotential on this center. 64 8 No pseudopotential on this center. 65 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 594 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 65 65 65 1.00e+00 60 T C32H23N4O5Ru(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 621.4362000000001 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,38,32,37,29;51,52,50,53,48,47,55,49,54,46;63,64;1/E:(18,19);;;(1,2);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;/rA:65RuO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s38;s1;s46;s47;s48;s49;s50;s51;s52;s49s53;s46s54;s47;s48;s50;s51;s52;s53;s55;s1;s63;s64;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0951764 0.0672745 0.0609349 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= 762 762 763 771 772 MxSgAt= 65 MxSgA2= 65. 1 open 1 1 1 -1922.44640196080 -1922.45220363015 -0.005801669347 -1922.46707712973 -0.014873499580 -1922.46736486029 -0.000287730561 -1922.47097222642 -0.003607366125 -1922.47130106752 -0.000328841099 -1922.47139991607 -0.000098848555 -1922.47140702866 -0.000007112587 -1922.47140942142 -0.000002392760 -1922.47141007446 -0.000000653044 -1922.47141039879 -0.000000324330 -1922.47141048341 -0.000000084617 -1922.47141050625 -0.000000022843 -1922.47141051212 -0.000000005867 -1922.47141051518 -0.000000003064 -1922.47141051606 -0.000000000880 -1922.47141051623 -0.000000000166 -1922.47141051635 -0.000000000116 -1922.47141051636 -0.000000000012 -1922.47141051633 0.000000000024 -1922.47141051616 0.000000000172 -1922.47141052 21 0.7561 1.848515220158e+03 -1.485637633759e+04 5.885003847998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1963877 IEndB= 1963877 NGot= 13421772800 MDV= 13420453948 LenX= 13420453948 LenY= 13419813148 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. 0.7561 alpha 145 146 147 148 149 150 151 152 153 154 155 O O O O O O V V V V V -0.214768 -0.204020 -0.194527 -0.190241 -0.184844 -0.168269 -0.084474 -0.073821 -0.064023 -0.055189 -0.043902 2.208908 2.372861 2.104773 2.380108 2.622082 2.497166 1.500306 1.493624 1.599183 1.488991 1.505835 beta 145 146 147 148 149 150 151 152 153 154 155 O O O O O V V V V V V -0.206451 -0.202550 -0.185529 -0.181013 -0.176558 -0.101357 -0.079614 -0.072827 -0.062108 -0.053249 -0.043634 2.186733 2.379384 1.973399 2.417557 2.604422 2.235681 1.674840 1.558060 1.660017 1.585611 1.515906 1.848515220158D+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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 Ru O C O C C C C C N C C C C C C C O N C H H H H H 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 C C C C H H H H H H H O O H 99 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 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 13 13 13 13 1 1 1 1 1 1 1 17 17 1 -0.00001 0.00515 -0.00170 0.00373 0.00097 -0.00045 0.00084 -0.00056 0.00041 -0.00038 -0.00278 0.00352 -0.00221 0.00323 -0.00230 0.00293 -0.00403 0.01150 -0.00625 -0.00159 0.00002 -0.00010 0.00002 -0.00002 0.00015 -0.00036 0.00015 -0.00032 -0.00419 -0.00054 -0.00001 -0.00027 0.00020 -0.00027 0.00018 -0.00025 0.00004 -0.00100 -0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00003 0.00003 -0.01100 0.00167 -0.00168 0.00163 -0.00116 0.00148 -0.00104 0.00131 -0.00174 0.00395 -0.00021 0.00013 0.00009 -0.00016 0.00007 -0.00014 -0.00046 0.03867 0.00955 0.00258 0.00108 -3.12402 -1.91290 -2.26122 1.08726 -0.50668 0.94952 -0.62641 0.46431 -0.12189 -3.12287 3.95502 -2.48106 3.62771 -2.58332 3.29801 -4.53325 -6.97252 -2.02067 -1.78697 0.09246 -0.43217 0.06729 -0.07389 0.65080 -1.60122 0.68882 -1.42512 -1.35258 -0.60419 -0.01501 -0.30657 0.22435 -0.30807 0.19882 -0.28212 0.04946 -1.12292 -0.14609 -0.20825 -0.06379 0.13340 -0.07650 0.11354 0.13599 -3.55563 1.87382 -1.88950 1.82749 -1.30012 1.66061 -1.17099 1.47091 -1.95505 4.44516 -0.95910 0.57643 0.38238 -0.70527 0.32986 -0.61277 -2.04424 -23.44273 -5.78704 11.55286 0.00039 -1.11473 -0.68257 -0.80686 0.38796 -0.18080 0.33881 -0.22352 0.16568 -0.04349 -1.11432 1.41125 -0.88531 1.29446 -0.92179 1.17681 -1.61758 -2.48797 -0.72103 -0.63764 0.03299 -0.15421 0.02401 -0.02637 0.23222 -0.57136 0.24579 -0.50852 -0.48263 -0.21559 -0.00536 -0.10939 0.08005 -0.10993 0.07094 -0.10067 0.01765 -0.40069 -0.05213 -0.07431 -0.02276 0.04760 -0.02730 0.04051 0.04852 -1.26874 0.66862 -0.67422 0.65209 -0.46391 0.59255 -0.41784 0.52486 -0.69761 1.58614 -0.34223 0.20568 0.13644 -0.25166 0.11770 -0.21865 -0.72944 -8.36495 -2.06496 4.12235 0.00036 -1.04206 -0.63808 -0.75426 0.36267 -0.16901 0.31673 -0.20895 0.15488 -0.04066 -1.04168 1.31925 -0.82759 1.21007 -0.86170 1.10010 -1.51213 -2.32578 -0.67402 -0.59607 0.03084 -0.14416 0.02245 -0.02465 0.21708 -0.53411 0.22976 -0.47537 -0.45117 -0.20154 -0.00501 -0.10226 0.07484 -0.10276 0.06632 -0.09411 0.01650 -0.37457 -0.04873 -0.06946 -0.02128 0.04450 -0.02552 0.03787 0.04536 -1.18603 0.62504 -0.63027 0.60958 -0.43367 0.55392 -0.39060 0.49064 -0.65214 1.48275 -0.31992 0.19228 0.12755 -0.23525 0.11003 -0.20440 -0.68188 -7.81965 -1.93035 3.85362 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -0.273089 -0.058429 -0.003241 -0.050534 -0.002364 0.001304 -0.001948 0.002210 -0.000113 0.002701 0.010941 -0.006973 0.004807 -0.009740 0.004678 -0.010866 0.007076 -0.113189 -0.004126 0.006731 0.000362 0.000407 0.000771 0.001675 0.000620 0.000242 0.000142 -0.000695 0.006231 0.006048 0.001230 0.002714 0.000458 0.001521 0.000317 0.001988 0.001717 0.008914 0.001748 0.001063 0.000645 0.000372 0.000497 0.001086 0.004975 -0.011149 0.005989 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-0.000134 -0.000262 -0.000402 -0.000782 0.000149 0.000278 0.000384 0.001562 -0.001957 -0.004160 -0.000080 -0.002237 0.000304 -0.001766 0.000296 -0.001830 -0.000375 -0.007653 -0.002552 -0.000788 -0.000360 -0.000231 -0.000262 -0.000661 -0.003424 -0.001698 -0.001074 0.000279 0.000585 -0.000293 0.000138 -0.000382 -0.000167 -0.000870 -0.003448 0.002976 0.000283 -0.000112 -0.000162 -0.000117 -0.000416 -0.002611 0.341259 0.046540 0.003125 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -0.076657 0.009658 0.002475 0.016986 0.002244 0.001714 -0.000371 0.000758 0.001139 0.000735 0.001552 -0.006310 0.000685 -0.003821 0.000811 -0.002764 -0.000537 0.004645 -0.003346 0.004368 0.000746 0.000658 0.000452 0.000246 -0.000349 -0.000954 -0.000269 0.000313 -0.000198 0.003673 0.001264 0.000410 0.000186 -0.000009 -0.000264 -0.000429 -0.000539 -0.001676 0.005902 0.001171 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