Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 165 C1[X(C27H20N6O3Ru)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 557.3972999999999 1 2 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;24;1/E:(14,15);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:57RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408992/Gau-42765.inp" -scrdir="/localscratch/408992/" chk=Ru_3a1_19_OH_LSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ru_3a1_19_OH/Ru_3a1_19_OH.com auto gene 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 102 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 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 (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= 24753 NPrTT= 137747 LenC2= 18482 LenP2D= 57204. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 669 RedAO= T EigKep= 3.95D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 (5D, 7F) 17 18 19 20 21 22 23 25 36 37 38 39 40 41 52 53 54 55 56 57 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 27 28 29 30 31 32 33 34 43 44 45 46 47 48 49 50 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 24 6-31+g(d) 15 16 26 35 42 51 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 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 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 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 7 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 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 7 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 524 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 57 57 57 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 C27H20N6O3Ru(1+,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 0 557.3972999999999 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;24;1/E:(14,15);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:57RuO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1522589 0.0725387 0.0664317 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= 667 667 668 668 670 MxSgAt= 57 MxSgA2= 57. 1 open 1 1 1 -1688.98379300758 -1688.99313856798 -0.009345560396 -1688.99245893349 0.000679634487 -1688.99384280088 -0.001383867383 -1688.99385973616 -0.000016935283 -1688.99386724767 -0.000007511509 -1688.99386945309 -0.000002205418 -1688.99387005015 -0.000000597067 -1688.99387018428 -0.000000134127 -1688.99387021661 -0.000000032329 -1688.99387022790 -0.000000011289 -1688.99387022960 -0.000000001700 -1688.99387023019 -0.000000000590 -1688.99387023042 -0.000000000236 -1688.99387023058 -0.000000000159 -1688.99387023067 -0.000000000094 -1688.99387023070 -0.000000000029 -1688.99387023066 0.000000000046 -1688.99387023072 -0.000000000065 -1688.99387023 19 0.7546 1.616107845559e+03 -1.233440062241e+04 4.801967058676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1551907 IEndB= 1551907 NGot= 13421772800 MDV= 13420729928 LenX= 13420729928 LenY= 13420225118 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. 0.7546 alpha 127 128 129 130 131 132 133 134 135 136 137 O O O O O O V V V V V -0.267773 -0.255728 -0.252292 -0.249813 -0.241170 -0.236918 -0.096388 -0.091635 -0.089833 -0.076363 -0.051360 1.303942 1.632994 1.371382 1.938668 2.290202 2.759168 1.688488 1.682712 1.712475 1.618315 1.503989 beta 127 128 129 130 131 132 133 134 135 136 137 O O O O O V V V V V V -0.267714 -0.254167 -0.251814 -0.240305 -0.230844 -0.113964 -0.096606 -0.091224 -0.089267 -0.076131 -0.051400 1.289259 1.286583 1.257955 2.343407 2.360851 2.664381 1.690823 1.709495 1.716173 1.625976 1.506859 1.616107845559D+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 Ru O C O C C C C C C C C C C N N H H H H H H H O H N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H 99 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 -0.00001 0.00085 -0.00103 0.01655 -0.00013 -0.00051 -0.00047 -0.00011 -0.00010 -0.00123 -0.00010 -0.00058 0.00140 0.00257 0.01380 -0.00864 0.00033 0.00006 0.00005 -0.00010 0.00006 0.00046 0.00010 0.04680 -0.00270 -0.00887 -0.00074 -0.00002 -0.00025 0.00019 -0.00025 0.00015 -0.00017 -0.00010 -0.00311 0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00832 -0.00067 0.00001 -0.00026 0.00017 -0.00023 0.00013 -0.00016 -0.00028 -0.00389 0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00274 -0.51399 -1.15687 -10.03495 -0.14144 -0.57058 -0.53021 -0.12287 -0.11650 -1.38271 -0.11780 -0.64658 1.57789 2.88736 4.45798 -2.79272 1.47901 0.27498 0.22383 -0.44689 0.26909 2.05572 0.46591 -28.36940 -12.08220 -2.86490 -0.82936 -0.02587 -0.28495 0.21331 -0.28407 0.16385 -0.18771 -0.11775 -1.00355 0.00533 -0.24336 -0.06941 0.12533 -0.06135 0.08940 -2.68662 -0.74948 0.01271 -0.29140 0.19263 -0.26332 0.14857 -0.17538 -0.31296 -1.25780 0.01854 -0.21276 -0.07155 0.11552 -0.05952 0.08230 0.00098 -0.18340 -0.41280 -3.58072 -0.05047 -0.20360 -0.18919 -0.04384 -0.04157 -0.49338 -0.04203 -0.23072 0.56303 1.03028 1.59072 -0.99651 0.52775 0.09812 0.07987 -0.15946 0.09602 0.73353 0.16625 -10.12291 -4.31123 -1.02227 -0.29594 -0.00923 -0.10168 0.07611 -0.10136 0.05846 -0.06698 -0.04202 -0.35809 0.00190 -0.08684 -0.02477 0.04472 -0.02189 0.03190 -0.95865 -0.26743 0.00454 -0.10398 0.06873 -0.09396 0.05301 -0.06258 -0.11167 -0.44882 0.00662 -0.07592 -0.02553 0.04122 -0.02124 0.02937 0.00091 -0.17145 -0.38589 -3.34730 -0.04718 -0.19032 -0.17686 -0.04099 -0.03886 -0.46122 -0.03929 -0.21568 0.52633 0.96312 1.48702 -0.93155 0.49335 0.09172 0.07466 -0.14906 0.08976 0.68571 0.15541 -9.46301 -4.03019 -0.95563 -0.27665 -0.00863 -0.09505 0.07115 -0.09475 0.05465 -0.06261 -0.03928 -0.33475 0.00178 -0.08118 -0.02315 0.04181 -0.02047 0.02982 -0.89616 -0.25000 0.00424 -0.09720 0.06425 -0.08783 0.04956 -0.05850 -0.10439 -0.41956 0.00619 -0.07097 -0.02387 0.03853 -0.01985 0.02745 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 -0.359311 -0.013895 -0.010332 -0.124982 -0.015388 -0.000871 -0.006067 -0.000752 -0.011804 -0.009179 -0.000573 -0.005630 -0.001708 -0.014321 -0.021244 -0.008051 -0.001041 -0.000693 -0.000949 -0.000995 -0.000717 -0.001200 -0.006500 -0.364494 0.030380 0.004576 0.006853 0.001685 0.003160 0.000554 0.001589 0.000376 0.002026 0.001883 0.011108 0.003170 0.001365 0.000768 0.000386 0.000441 0.000874 0.004998 0.006512 0.001632 0.003023 0.000553 0.001492 0.000463 0.002079 0.001818 0.010476 0.002696 0.001266 0.000739 0.000398 0.000487 0.001153 0.187094 -0.001049 -0.004701 0.144226 0.000569 -0.001025 0.003495 0.001906 0.013074 0.012033 0.002434 0.003959 0.001423 -0.003862 0.018426 0.001260 -0.000639 0.000420 0.001658 0.002068 0.000874 0.000089 -0.001049 0.405805 -0.009412 -0.003315 -0.002452 -0.001398 -0.000408 -0.000937 0.000380 -0.000536 0.000078 -0.001290 0.000933 -0.000022 -0.000588 -0.000400 -0.000127 -0.000110 0.000045 -0.003585 -0.003036 -0.001243 -0.000802 -0.000642 -0.000151 -0.000364 -0.000355 -0.001045 -0.003388 -0.000890 -0.000674 -0.000400 -0.000159 -0.000143 -0.000148 0.172217 0.014944 0.015032 -0.019244 0.014819 0.001896 0.002572 -0.001153 -0.001271 -0.002855 -0.001861 0.001670 0.000285 0.018182 0.002818 0.006790 0.001679 0.000273 -0.000709 -0.001072 -0.000157 0.001112 0.007549 -0.041311 -0.020968 -0.001261 -0.004401 -0.000287 -0.002752 0.000382 -0.001969 0.000160 -0.002104 -0.000593 -0.012042 -0.003148 -0.000777 -0.000368 -0.000260 -0.000332 -0.000919 -0.001413 -0.003476 -0.000389 -0.002222 0.000090 -0.001342 -0.000099 -0.001725 -0.000773 -0.007088 -0.001806 -0.000593 -0.000339 -0.000239 -0.000344 -0.001005 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 0.032400 -0.000029 -0.000376 0.024973 -0.001182 -0.000168 -0.000074 -0.000346 -0.001460 -0.000285 0.000192 0.000422 0.000505 0.000877 0.006637 -0.001706 -0.000171 -0.000113 -0.000167 0.000034 0.000122 0.000247 0.000996 0.181208 -0.019083 -0.000394 -0.002699 -0.001079 0.000208 0.000005 0.000323 0.000530 0.001189 0.001094 0.004729 -0.005637 -0.000910 -0.000124 0.000139 0.000486 0.001572 0.000172 0.002126 0.000963 -0.000355 0.000024 -0.000447 -0.000468 -0.001226 -0.000928 -0.005875 0.004780 0.000744 0.000080 -0.000145 -0.000468 -0.001589 -0.060615 -0.003130 -0.003563 -0.013402 -0.002631 -0.000634 -0.001554 0.000120 -0.000968 -0.001711 0.000104 -0.000835 -0.000159 -0.008454 -0.004712 -0.001859 -0.000375 -0.000162 -0.000056 0.000011 -0.000098 -0.000388 -0.002412 -0.124147 -0.009678 -0.000188 0.001669 0.000294 0.000500 -0.000047 0.000236 -0.000188 -0.000033 -0.000314 -0.000378 0.002012 0.000405 0.000116 0.000005 -0.000089 -0.000350 0.000608 0.002943 0.000705 0.000699 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N267 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ru_3a1_19_OH/Ru_3a1_19_OH.com auto generated 1 2 Version=ES64L-G09RevE.01 State=2-A HF=-1688.9938702 S2=0.754601 S2-1=0. 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