Gaussian 16 27-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 195 C1[X(C31H29ClN3ORuS)] RwB97XD Gen SP #P wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 598.9392 1 1 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;43;44;46;48;49;51;53;54;56;58;60;61;63;65;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;41;42;45;47;50;52;55;57;59;62;64/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3482,.0008,-.5465;2.6278,-1.7855,-2.119;4.4949,.6457,-.943;5.1138,1.6194,.0322;2.6966,-.9453,1.1906;.3251,-.6658,-.0112;1.6735,1.7219,.4656;4.6398,1.3538,-2.6063;5.6882,1.6428,-2.7614;3.9927,2.2407,-2.63;4.3034,.605,-3.3368;5.6499,-.7412,-1.086;6.6406,-.3139,-1.2894;5.2979,-1.4182,-1.8739;5.6428,-1.2553,-.117;3.7439,-.7119,2.0096;4.4207,.0924,1.7096;3.9347,-1.4466,3.1754;4.7996,-1.232,3.8045;3.0099,-2.4339,3.5174;3.1357,-3.026,4.4259;1.9037,-2.6364,2.6887;1.1409,-3.3757,2.9382;1.7636,-1.8803,1.5288;.5947,-2.003,.584;.8631,-2.6781,-.2419;-.2888,-2.4103,1.1;-.1941,.2666,1.0272;-1.291,.2964,1.0165;.0941,-.1245,2.015;.3956,1.6461,.9203;-.2898,2.7771,1.3568;-1.3275,2.6818,1.6803;.3663,4.0102,1.375;-.1537,4.9088,1.7133;1.6988,4.0669,.9669;2.2627,5.0005,.9889;2.321,2.9043,.5189;3.3705,2.8875,.216;-.5567,-.7285,-1.2321;-.059,-1.4245,-1.9187;-.5029,.2657,-1.6952;-1.9788,-1.1512,-.9694;-2.2707,-2.5233,-.9305;-1.4776,-3.241,-1.1543;-3.5455,-2.9931,-.6359;-3.7434,-4.0671,-.6176;-4.594,-2.0962,-.3695;-5.9191,-2.5516,-.0499;-6.102,-3.6278,-.0123;-6.9276,-1.6691,.1992;-7.9305,-2.0288,.4409;-6.7041,-.2505,.1478;-7.7316,.6758,.3991;-8.7302,.306,.6433;-7.4904,2.0487,.337;-8.3031,2.7514,.5327;-6.2189,2.5283,.0227;-6.0352,3.6041,-.0308;-5.1615,1.6385,-.234;-3.8431,2.0923,-.5722;-3.6666,3.1684,-.6465;-2.8264,1.2153,-.8161;-1.8484,1.6139,-1.0858;-3.019,-.2122,-.7433;-4.3342,-.6908,-.429;-5.3963,.2308,-.1721; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1442780.1.llarga3d.q/Gau-29540.inp" -scrdir="/sgetmp/1442780.1.llarga3d.q/" chk=/users/iroca/tfm/ts/2b-2c/Ru2b-Cl2_wB97XD_tzvpd_cl_smd.chk nproc=28 mem=100Gb #P wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,70=32201,72=4,74=-58/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 99/5=1,9=1/99 Ru2b-Cl2 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 66 67 102 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 1 1 12 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 12 101.9037000 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 0 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 1 1 0 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 0 -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 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/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. One-electron integral symmetry used in STVInt (5D, 7F) 8 12 16 18 20 22 24 25 28 31 32 34 36 38 40 43 44 46 48 49 51 53 54 56 58 60 61 63 65 66 67 9 10 11 13 14 15 17 19 21 23 26 27 29 30 33 35 37 39 41 42 45 47 50 52 55 57 59 62 64 5 6 7 4 3 1 def2TZVP 2 S 7 1.00 6.9507990945e+04 1.0426156880e+04 2.3732334061e+03 6.7156420071e+02 2.1841999790e+02 7.7572249714e+01 2.8888815277e+01 5.4314897497e-04 4.1990463961e-03 2.1592141679e-02 8.4598850094e-02 2.4757249724e-01 4.7016930228e-01 3.7436370716e-01 S 3 1.00 1.2710527185e+02 3.9339582961e+01 7.6740679989e+00 2.5182166603e-02 1.0786112456e-01 -2.7408821574e-01 S 2 1.00 3.8745627630e+00 1.8385832573e+00 1.3213875014e+00 6.8636955368e-01 S 1 1.00 5.0229057542e-01 1.0000000000e+00 S 1 1.00 1.7962723420e-01 1.0000000000e+00 S 1 1.00 6.1133095854e-02 1.0000000000e+00 P 5 1.00 6.6650423284e+02 1.5764241690e+02 5.0262520978e+01 1.8536078105e+01 7.2940532777e+00 2.3632663836e-03 1.8879300374e-02 8.7206341273e-02 2.5285612970e-01 4.3507154820e-01 P 1 1.00 2.9433248995e+00 3.5026513165e-01 P 1 1.00 1.0404970818e+00 1.0000000000e+00 P 1 1.00 3.8456415080e-01 1.0000000000e+00 P 1 1.00 1.3069642732e-01 1.0000000000e+00 P 1 1.00 3.5381580722e-02 1.0000000000e+00 D 2 1.00 4.6100000000e+00 1.0110000000e+00 2.0000000000e-01 1.0000000000e+00 D 1 1.00 3.3900000000e-01 1.0000000000e+00 D 1 1.00 9.9601358790e-02 1.0000000000e+00 F 1 1.00 7.0600000000e-01 1.0000000000e+00 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 16 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 67 67 67 1.00e+00 60 T Grimme-D2 -0.0737061112 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C31H29ClN3ORuS(1+) 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 0 0 598.9392 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;43;44;46;48;49;51;53;54;56;58;60;61;63;65;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;41;42;45;47;50;52;55;57;59;62;64/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3482,.0008,-.5465;2.6278,-1.7855,-2.119;4.4949,.6457,-.943;5.1138,1.6194,.0322;2.6966,-.9453,1.1906;.3251,-.6658,-.0112;1.6735,1.7219,.4656;4.6398,1.3538,-2.6063;5.6882,1.6428,-2.7614;3.9927,2.2407,-2.63;4.3034,.605,-3.3368;5.6499,-.7412,-1.086;6.6406,-.3138,-1.2894;5.2979,-1.4182,-1.8739;5.6428,-1.2553,-.117;3.7438,-.7119,2.0096;4.4207,.0923,1.7096;3.9347,-1.4466,3.1754;4.7996,-1.232,3.8045;3.0099,-2.4339,3.5174;3.1357,-3.026,4.4259;1.9036,-2.6364,2.6887;1.1409,-3.3757,2.9382;1.7636,-1.8803,1.5288;.5947,-2.003,.5841;.8631,-2.6781,-.2419;-.2888,-2.4103,1.1;-.1941,.2666,1.0272;-1.291,.2965,1.0165;.0941,-.1245,2.015;.3955,1.646,.9203;-.2898,2.7771,1.3568;-1.3275,2.6818,1.6803;.3663,4.0102,1.375;-.1537,4.9088,1.7133;1.6988,4.0669,.9669;2.2627,5.0005,.9889;2.321,2.9043,.5189;3.3705,2.8875,.216;-.5567,-.7285,-1.2321;-.059,-1.4245,-1.9187;-.5029,.2657,-1.6952;-1.9788,-1.1512,-.9694;-2.2707,-2.5233,-.9305;-1.4776,-3.241,-1.1543;-3.5455,-2.9931,-.6359;-3.7434,-4.0671,-.6176;-4.594,-2.0962,-.3695;-5.9191,-2.5515,-.0499;-6.102,-3.6278,-.0123;-6.9276,-1.6691,.1992;-7.9305,-2.0288,.4408;-6.7041,-.2505,.1478;-7.7316,.6758,.3991;-8.7302,.306,.6433;-7.4904,2.0487,.337;-8.3031,2.7514,.5327;-6.2189,2.5283,.0227;-6.0352,3.6041,-.0308;-5.1615,1.6385,-.234;-3.8431,2.0923,-.5722;-3.6666,3.1685,-.6465;-2.8264,1.2153,-.816;-1.8484,1.6139,-1.0858;-3.019,-.2122,-.7433;-4.3342,-.6908,-.429;-5.3963,.2308,-.1721; 0.1694348 0.0501549 0.0459141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 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= 1513 1503 1505 1511 1513 MxSgAt= 67 MxSgA2= 67. 1 Closed 1 1 1 -2386.57993456240 -2387.84665710831 -1.266722545916 -2389.82924338574 -1.982586277428 -2391.39395437014 -1.564710984405 -2391.64878655823 -0.254832188088 -2391.66643605839 -0.017649500154 -2391.67504237746 -0.008606319077 -2391.67573970051 -0.000697323042 -2391.67596562628 -0.000225925775 -2391.67603472279 -0.000069096506 -2391.67605834461 -0.000023621820 -2391.67606688219 -0.000008537586 -2391.67607233416 -0.000005451967 -2391.67607473368 -0.000002399519 -2391.67607530922 -0.000000575539 -2391.67607537865 -0.000000069435 -2391.67607539182 -0.000000013169 -2391.67607539556 -0.000000003735 -2391.67607539723 -0.000000001667 -2391.67607539690 0.000000000326 -2391.67607539731 -0.000000000410 -2391.67607539742 -0.000000000106 -2391.67607540 22 2.320988323281e+03 -1.541595213035e+04 5.769628119617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13416760023 LenY= 13414280973 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT91728S 2025-10-27T17:36:06.000 -101.62952 -89.16099 -19.23544 -14.51109 -14.50290 -14.49545 -10.36069 -10.35759 -10.34729 -10.34156 -10.33646 -10.33569 -10.32821 -10.32194 -10.32071 -10.31487 -10.31476 -10.31445 -10.31245 -10.31157 -10.31133 -10.31102 -10.30980 -10.30937 -10.30926 -10.30855 -10.30810 -10.30787 -10.29931 -10.29838 -10.29761 -10.29733 -10.29640 -10.29634 -10.29613 -10.29603 -10.29515 -9.51554 -8.17751 -7.25827 -7.25547 -7.25500 -6.12526 -6.12459 -6.12080 -3.12154 -1.96346 -1.95665 -1.95498 -1.13674 -1.09584 -1.08168 -1.05584 -1.00282 -0.96131 -0.93944 -0.92500 -0.92157 -0.91249 -0.91052 -0.90595 -0.89648 -0.87763 -0.85441 -0.84742 -0.84154 -0.83004 -0.82387 -0.82134 -0.80262 -0.76003 -0.75285 -0.74823 -0.73185 -0.72648 -0.72397 -0.72049 -0.71469 -0.70924 -0.68613 -0.64281 -0.64110 -0.63010 -0.61714 -0.61424 -0.60911 -0.60477 -0.59877 -0.58720 -0.58302 -0.58157 -0.57200 -0.57067 -0.56426 -0.55579 -0.55367 -0.55023 -0.54470 -0.53322 -0.53197 -0.52854 -0.52732 -0.52332 -0.52126 -0.52082 -0.51704 -0.51053 -0.50958 -0.50564 -0.50433 -0.49375 -0.48803 -0.48476 -0.48103 -0.47957 -0.47857 -0.47385 -0.47134 -0.46215 -0.45823 -0.45712 -0.45414 -0.44504 -0.43914 -0.43629 -0.43407 -0.41710 -0.41384 -0.40744 -0.39853 -0.39378 -0.39034 -0.38676 -0.38148 -0.37769 -0.36865 -0.36192 -0.35875 -0.35169 -0.34837 -0.34337 -0.31592 -0.31117 -0.30039 -0.28144 -0.27344 -0.01561 0.00106 0.00945 0.01859 0.02026 0.02955 0.03368 0.04474 0.05025 0.06400 0.07010 0.08960 0.09415 0.10127 0.10476 0.11073 0.11360 0.11685 0.12084 0.12981 0.13334 0.13748 0.13859 0.14413 0.14498 0.15238 0.15359 0.15416 0.15638 0.16365 0.16847 0.16981 0.17171 0.17536 0.17640 0.17912 0.18447 0.18669 0.18712 0.18983 0.19146 0.19274 0.19579 0.20315 0.20647 0.20837 0.21393 0.21560 0.21945 0.22086 0.22299 0.22667 0.23359 0.23564 0.23666 0.23946 0.24183 0.24341 0.25017 0.25282 0.25310 0.25534 0.25864 0.26320 0.26606 0.26869 0.27048 0.27145 0.27604 0.27805 0.27870 0.28364 0.28549 0.28747 0.28988 0.29217 0.30006 0.30284 0.30506 0.30591 0.30833 0.31103 0.31361 0.31604 0.31791 0.32049 0.32181 0.32321 0.32504 0.32823 0.32949 0.33120 0.33715 0.33840 0.33908 0.34239 0.34350 0.34715 0.34817 0.35044 0.35375 0.35565 0.35907 0.36172 0.36396 0.36621 0.36908 0.37019 0.37376 0.37541 0.37807 0.38080 0.38391 0.38495 0.38638 0.39015 0.39273 0.39478 0.39906 0.40188 0.40404 0.40569 0.40708 0.41150 0.41262 0.42009 0.42313 0.42544 0.42680 0.42925 0.43032 0.43480 0.43788 0.44145 0.44319 0.44611 0.44967 0.45076 0.45343 0.45695 0.45913 0.46474 0.46611 0.46772 0.47438 0.47541 0.47625 0.47985 0.48218 0.48305 0.48423 0.48580 0.48769 0.48911 0.49185 0.49337 0.49605 0.49670 0.50038 0.50051 0.50483 0.51107 0.51397 0.51571 0.51797 0.52169 0.52545 0.52863 0.53135 0.53532 0.53719 0.54112 0.54342 0.54402 0.54936 0.55076 0.55330 0.55611 0.55797 0.56009 0.56255 0.56470 0.56883 0.57187 0.57310 0.57354 0.57693 0.58219 0.58327 0.58545 0.58802 0.59389 0.59570 0.59822 0.60192 0.60402 0.60573 0.60761 0.61009 0.61328 0.61830 0.62037 0.62138 0.62497 0.62750 0.63129 0.63681 0.63789 0.64209 0.64446 0.65204 0.65572 0.66088 0.66335 0.66509 0.66957 0.67558 0.67873 0.68600 0.68657 0.69130 0.69217 0.69460 0.69573 0.69910 0.70223 0.70778 0.70968 0.71503 0.71689 0.71804 0.72362 0.72666 0.73118 0.73353 0.73612 0.73692 0.74051 0.74476 0.74652 0.75007 0.75225 0.75523 0.75786 0.76453 0.77232 0.77290 0.77365 0.77664 0.78155 0.78251 0.78623 0.78808 0.78970 0.79238 0.79482 0.80342 0.80362 0.80562 0.81215 0.81615 0.81792 0.82194 0.82468 0.82820 0.83315 0.83396 0.83671 0.83868 0.84160 0.84501 0.84603 0.84860 0.85306 0.85890 0.86272 0.86474 0.86668 0.87133 0.87389 0.87882 0.88247 0.88352 0.88796 0.89072 0.89178 0.89596 0.90051 0.90534 0.90687 0.91372 0.91527 0.91812 0.92118 0.92408 0.92774 0.92901 0.93585 0.93879 0.94285 0.94696 0.94870 0.95490 0.95703 0.95896 0.96633 0.97157 0.97512 0.97570 0.97742 0.98347 0.99003 0.99229 0.99836 0.99949 1.00325 1.01028 1.01804 1.02151 1.02954 1.03205 1.03389 1.03844 1.03936 1.04343 1.04430 1.04992 1.05205 1.06142 1.06744 1.07608 1.07949 1.08482 1.08905 1.09113 1.09707 1.10309 1.10506 1.11112 1.11212 1.12251 1.12577 1.12859 1.13052 1.13184 1.13761 1.14060 1.14404 1.14791 1.15540 1.16061 1.16201 1.16546 1.16758 1.17302 1.17883 1.18131 1.18873 1.19045 1.19535 1.20179 1.21046 1.21410 1.21807 1.22142 1.23018 1.23595 1.23981 1.24294 1.24554 1.25331 1.25911 1.26778 1.26936 1.27998 1.28477 1.28764 1.29402 1.29858 1.30571 1.30845 1.31067 1.31786 1.32215 1.32583 1.32803 1.33264 1.33708 1.33872 1.34368 1.34700 1.35164 1.35572 1.36432 1.36785 1.37361 1.37635 1.38265 1.38429 1.39057 1.39603 1.40245 1.40660 1.40698 1.41214 1.41493 1.41950 1.42252 1.42756 1.43077 1.43801 1.44177 1.44511 1.45174 1.45684 1.46157 1.47000 1.47213 1.47773 1.48856 1.49201 1.49473 1.50037 1.50561 1.51661 1.52147 1.52546 1.52764 1.53197 1.53439 1.53742 1.54284 1.54435 1.54936 1.55326 1.55574 1.56120 1.56314 1.56361 1.57094 1.57145 1.57637 1.57697 1.58474 1.58780 1.59391 1.59694 1.59942 1.60193 1.60655 1.61196 1.61433 1.61899 1.62084 1.62270 1.63076 1.63220 1.63632 1.63992 1.64207 1.64531 1.65314 1.65486 1.65583 1.66245 1.66593 1.66978 1.67264 1.67924 1.68099 1.68548 1.69131 1.69730 1.70122 1.70804 1.71011 1.71182 1.71489 1.72288 1.72594 1.72932 1.73476 1.73529 1.74054 1.74322 1.74687 1.74841 1.75516 1.75834 1.76394 1.76544 1.76905 1.77495 1.77724 1.77882 1.78349 1.78948 1.79169 1.79453 1.79709 1.79824 1.80375 1.80643 1.80974 1.81327 1.81592 1.81931 1.82457 1.82898 1.83074 1.83667 1.83974 1.84363 1.84433 1.85239 1.85795 1.86065 1.86588 1.86909 1.87277 1.87634 1.88189 1.88390 1.89201 1.89811 1.90353 1.90894 1.91227 1.91646 1.91753 1.92944 1.92951 1.94346 1.94795 1.95130 1.95621 1.96218 1.96949 1.97307 1.97345 1.98338 1.98624 1.99004 2.00331 2.00836 2.02053 2.02360 2.02794 2.03100 2.03487 2.03859 2.04217 2.04467 2.04788 2.05657 2.06343 2.06887 2.07589 2.08183 2.08388 2.08947 2.09240 2.10003 2.10103 2.10948 2.11391 2.11567 2.11868 2.12126 2.12500 2.12979 2.13343 2.14325 2.14451 2.14788 2.15584 2.16348 2.17177 2.17453 2.17822 2.18270 2.18840 2.18970 2.19509 2.20017 2.20252 2.20746 2.21218 2.21942 2.22191 2.22397 2.23007 2.23323 2.24014 2.24135 2.24483 2.24822 2.25145 2.25185 2.25404 2.26540 2.26884 2.27044 2.27819 2.28080 2.28167 2.28344 2.28627 2.29444 2.29797 2.30332 2.30402 2.30780 2.31165 2.31824 2.31991 2.32395 2.32756 2.33655 2.33909 2.34324 2.34581 2.34808 2.34993 2.35840 2.36409 2.37001 2.37305 2.37854 2.38220 2.38486 2.39222 2.39844 2.39911 2.40572 2.41120 2.41492 2.41965 2.42365 2.43416 2.44298 2.44894 2.45348 2.45917 2.46214 2.46886 2.47411 2.47927 2.48277 2.49002 2.49482 2.50041 2.50505 2.51361 2.52316 2.52691 2.53230 2.53546 2.53838 2.54717 2.55005 2.55715 2.56351 2.56598 2.57321 2.57411 2.58779 2.59507 2.60031 2.60612 2.61112 2.61337 2.61980 2.62142 2.63012 2.63684 2.63818 2.64652 2.64709 2.65075 2.65389 2.65753 2.66135 2.66424 2.66665 2.67193 2.67863 2.68253 2.68589 2.68952 2.69309 2.69640 2.69957 2.70647 2.70831 2.70979 2.71905 2.72065 2.72581 2.72702 2.73108 2.73879 2.73986 2.74981 2.75278 2.75520 2.75887 2.76273 2.76695 2.77065 2.77318 2.77461 2.77961 2.78376 2.78524 2.78935 2.79223 2.79648 2.80122 2.80353 2.80652 2.80946 2.81470 2.81760 2.82176 2.82547 2.82992 2.83557 2.83988 2.84061 2.84553 2.84713 2.85224 2.85746 2.85871 2.86519 2.86792 2.87247 2.87541 2.87790 2.87995 2.88659 2.88873 2.89481 2.89757 2.89846 2.90232 2.90597 2.91026 2.91392 2.91671 2.92159 2.92825 2.93102 2.93772 2.94051 2.94098 2.94875 2.95357 2.95778 2.96536 2.96849 2.96995 2.97416 2.98116 2.98279 2.98505 2.98994 2.99505 3.00303 3.00476 3.00944 3.01507 3.01938 3.02267 3.02594 3.03462 3.03701 3.03845 3.04796 3.04952 3.05619 3.06319 3.06692 3.07025 3.07212 3.07562 3.08231 3.08737 3.09189 3.09478 3.09612 3.09925 3.10638 3.11059 3.11358 3.11701 3.12071 3.12576 3.12861 3.13311 3.13943 3.14336 3.14780 3.15000 3.15195 3.16009 3.16102 3.16359 3.16492 3.17055 3.17836 3.17935 3.18738 3.19078 3.19257 3.19759 3.19910 3.20792 3.20884 3.21135 3.21239 3.21729 3.22324 3.22532 3.22785 3.22912 3.23346 3.23425 3.23865 3.24126 3.24404 3.24659 3.24924 3.25124 3.25389 3.25552 3.26413 3.26743 3.27033 3.27288 3.27483 3.27967 3.28323 3.28840 3.29142 3.30199 3.30482 3.30804 3.31054 3.31827 3.32063 3.32917 3.33248 3.33516 3.33675 3.34181 3.34320 3.34956 3.35223 3.35529 3.35757 3.36285 3.36504 3.37132 3.38225 3.38498 3.38898 3.39223 3.39490 3.39992 3.40395 3.40581 3.41040 3.41157 3.41712 3.42132 3.42957 3.43113 3.43545 3.43686 3.43932 3.44324 3.44451 3.45211 3.45635 3.45937 3.46209 3.46759 3.46878 3.47547 3.47732 3.48338 3.49162 3.49252 3.49527 3.50022 3.50073 3.50684 3.50819 3.51267 3.52276 3.52385 3.52532 3.53164 3.53321 3.53936 3.53959 3.54426 3.55152 3.55666 3.55922 3.56724 3.56886 3.57188 3.57520 3.57581 3.58439 3.58579 3.59608 3.59662 3.60084 3.60912 3.61088 3.61509 3.62170 3.62242 3.62540 3.63244 3.63361 3.63626 3.64560 3.65265 3.65390 3.65957 3.66218 3.66666 3.67113 3.67272 3.67719 3.67838 3.68685 3.69281 3.69657 3.69980 3.70081 3.70585 3.71443 3.71648 3.72761 3.73218 3.73908 3.74240 3.74820 3.75459 3.76062 3.76220 3.76573 3.77364 3.78341 3.79648 3.80227 3.80683 3.80957 3.81574 3.82118 3.82372 3.83859 3.84116 3.85024 3.85503 3.86608 3.87935 3.88505 3.89273 3.90231 3.91008 3.91919 3.92065 3.92926 3.93405 3.94252 3.94622 3.94981 3.96179 3.97175 3.97534 3.97638 3.97688 3.98818 3.99092 3.99871 4.00669 4.01933 4.02687 4.03661 4.04067 4.05412 4.05613 4.06751 4.07733 4.08014 4.08317 4.09917 4.10472 4.11542 4.12547 4.12883 4.13219 4.14618 4.16060 4.16229 4.17283 4.17974 4.18349 4.18589 4.18800 4.19119 4.20170 4.21089 4.21268 4.21381 4.22350 4.23286 4.24552 4.25458 4.26186 4.26518 4.27095 4.27593 4.28034 4.28587 4.29454 4.29982 4.30718 4.30946 4.31642 4.32580 4.32765 4.33673 4.34498 4.34656 4.35020 4.36345 4.36748 4.37339 4.37798 4.38517 4.38943 4.39075 4.39513 4.40076 4.40391 4.40494 4.41645 4.42767 4.43698 4.44548 4.45522 4.45983 4.46135 4.46974 4.47819 4.48451 4.48840 4.49466 4.50025 4.50253 4.51025 4.52650 4.53379 4.53808 4.54786 4.55151 4.55984 4.58363 4.58435 4.59148 4.59962 4.60443 4.62526 4.64658 4.65427 4.66376 4.67614 4.68210 4.69389 4.69826 4.70678 4.71607 4.73145 4.73976 4.74634 4.75002 4.79834 4.80796 4.81993 4.85110 4.85953 4.87094 4.87482 4.87955 4.89035 4.91301 4.91605 4.94041 4.95228 4.96586 4.98281 4.99460 4.99634 5.00163 5.00430 5.01911 5.03057 5.05239 5.06623 5.07743 5.08411 5.08872 5.10059 5.11170 5.13654 5.13886 5.14773 5.15929 5.18294 5.19259 5.20903 5.22281 5.22623 5.24281 5.24666 5.25375 5.26131 5.26715 5.27707 5.29018 5.29870 5.30896 5.31230 5.33040 5.33807 5.34229 5.35066 5.35463 5.36460 5.39211 5.40368 5.41254 5.42291 5.45261 5.45688 5.47063 5.50404 5.51197 5.53060 5.53326 5.53807 5.54901 5.56797 5.58050 5.58338 5.58938 5.60272 5.62865 5.64033 5.68925 5.73221 5.75649 5.78591 5.82075 5.84744 5.86950 5.88758 5.89914 5.91874 5.92453 5.93989 5.97039 5.99079 6.01694 6.12126 6.15377 6.20432 6.37627 6.42886 6.54831 6.80898 6.81490 6.99544 9.45275 9.53184 9.58819 11.00218 11.15800 11.24449 20.70719 22.12449 22.31045 22.38819 22.44169 22.44890 22.65625 22.67639 22.68901 22.69828 22.70284 22.71962 22.73859 22.78305 22.79983 22.83266 22.84119 22.90047 22.97110 22.97507 23.01164 23.01597 23.07245 23.10821 23.13103 23.18199 23.22608 23.22688 23.28115 23.47620 23.59258 24.15499 25.69079 29.44827 32.78817 32.89801 32.94035 43.86936 97.06366 1-A. Mulliken charges: 1 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 66 67 Ru Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C H H C C H C H C C H C H C C H C H C H C C H C H C C C 0.335011 -0.644465 0.508886 -0.630964 -0.104286 -0.059405 -0.175250 -0.398974 0.193541 0.195135 0.198664 -0.381394 0.192148 0.189886 0.194125 -0.033626 0.203400 -0.154876 0.187035 -0.103365 0.188561 -0.243158 0.185851 0.120407 -0.122390 0.200042 0.193708 -0.226733 0.212342 0.196862 0.231605 -0.288976 0.195432 -0.089512 0.186511 -0.179853 0.184600 -0.011666 0.179039 -0.264285 0.220795 0.204696 0.237305 -0.270053 0.173360 -0.200071 0.157557 0.067702 -0.205882 0.156653 -0.239513 0.156926 0.106839 -0.199815 0.160655 -0.129669 0.164236 -0.206014 0.160215 0.106409 -0.262857 0.153749 -0.330506 0.179427 0.018229 0.062795 -0.002777 1.00000 4.4319 2.5677 5.7647 7.7114 -186.0522 -200.1641 -228.0641 -2.6568 -4.6040 -20.4822 18.7079 4.5961 -23.3040 -2.6568 -4.6040 -20.4822 133.9399 82.0944 40.9347 -9.4752 -34.9222 10.9922 198.8798 -11.0888 62.0888 -80.7575 -19408.3944 -4531.4542 -2673.7085 -338.0915 -863.6700 146.5521 21.0733 68.4907 -303.5299 -4298.6361 -4118.6471 -1268.6394 -257.4091 42.7588 -42.8046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN57 IROCA 2025-10-27T00:00:00.000 0 Ru2b-Cl2 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2391.6760754 RMSD=2.937e-09 Dipole=1.7436362,1.0102251,2.2679953 Quadrupole=13.9088678,3.4170609,-17.3259287,-1.9752836,-3.4229453,-15.2280432 PG=C01 [X(C31H29Cl1N3O1Ru1S1)] 0 2.348182 0.000828 -0.546504 0 2.627795 -1.785457 -2.118961 0 4.49489 0.645744 -0.943024 0 5.11376 1.619404 0.032161 0 2.69663 -0.945274 1.190603 0 0.325125 -0.665838 -0.011231 0 1.673522 1.721865 0.46559 0 4.639774 1.353756 -2.606298 0 5.688241 1.642833 -2.761387 0 3.992666 2.240733 -2.630022 0 4.303388 0.605028 -3.336774 0 5.649858 -0.741155 -1.086017 0 6.640604 -0.313845 -1.289441 0 5.29792 -1.418152 -1.873872 0 5.642775 -1.255284 -0.116988 0 3.743848 -0.711876 2.00958 0 4.420697 0.092348 1.709613 0 3.934713 -1.446607 3.175404 0 4.799601 -1.231987 3.80449 0 3.009868 -2.43392 3.517404 0 3.135684 -3.025985 4.42588 0 1.903645 -2.636359 2.688658 0 1.140858 -3.375737 2.938188 0 1.763641 -1.880293 1.528806 0 0.594694 -2.002965 0.584053 0 0.863056 -2.678139 -0.241909 0 -0.288816 -2.410259 1.10005 0 -0.194136 0.266642 1.027198 0 -1.291018 0.296451 1.016478 0 0.094118 -0.124467 2.01499 0 0.395548 1.646045 0.920293 0 -0.289757 2.777117 1.356828 0 -1.327458 2.68185 1.680294 0 0.366341 4.010197 1.375021 0 -0.15371 4.908753 1.713282 0 1.698777 4.066936 0.96692 0 2.262678 5.000486 0.988868 0 2.320999 2.904319 0.518893 0 3.3705 2.887467 0.215967 0 -0.556663 -0.728533 -1.232084 0 -0.059008 -1.424524 -1.918679 0 -0.502868 0.265687 -1.695198 0 -1.978804 -1.151158 -0.969441 0 -2.270691 -2.523307 -0.930521 0 -1.477555 -3.240951 -1.154301 0 -3.545549 -2.993128 -0.635909 0 -3.743389 -4.067122 -0.617618 0 -4.594018 -2.096217 -0.369535 0 -5.919097 -2.551545 -0.04988 0 -6.102029 -3.627826 -0.012294 0 -6.927563 -1.66906 0.199215 0 -7.930453 -2.028781 0.440845 0 -6.704105 -0.250457 0.147841 0 -7.731561 0.675827 0.399143 0 -8.730151 0.306021 0.643303 0 -7.490407 2.048698 0.337012 0 -8.303091 2.751379 0.532656 0 -6.218945 2.528321 0.02272 0 -6.035222 3.604099 -0.030797 0 -5.161488 1.638534 -0.234038 0 -3.843112 2.09228 -0.572195 0 -3.666621 3.168454 -0.646486 0 -2.826418 1.215271 -0.816048 0 -1.848366 1.613907 -1.085755 0 -3.01903 -0.212168 -0.743284 0 -4.334217 -0.690777 -0.429035 0 -5.396275 0.230833 -0.17212