Gaussian 16 23-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RB3LYP Gen SP #P b3lyp/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJSCRF=(SMD,Solvent=Ethanol) 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3238,-.1721,-.0713;-2.7224,-.2316,-2.5098;-2.0333,-.2009,2.3502;-4.4682,-.8684,.1929;-4.7727,-2.3295,-.0324;-1.4516,-2.0577,-.1994;-.2743,.4275,-.475;-2.5406,1.8969,-.0134;-5.23,-.5113,1.8066;-6.2518,-.9097,1.7566;-5.218,.5625,2.0294;-4.6219,-1.0386,2.5491;-5.6185,.0422,-.8782;-6.6235,-.3624,-.6996;-5.2771,-.1468,-1.9027;-5.5626,1.1166,-.6591;-1.9376,-3.2232,.2585;-2.9628,-3.1946,.6279;-1.197,-4.4036,.2115;-1.639,-5.3255,.5921;.0877,-4.379,-.3261;.6931,-5.2867,-.3763;.5904,-3.1651,-.8001;1.5942,-3.0936,-1.2207;-.2016,-2.0213,-.7273;.2538,-.6964,-1.2847;1.3496,-.6592,-1.3752;-.1842,-.6019,-2.2883;-.4692,1.6681,-1.2637;-.8835,1.3664,-2.2359;.4737,2.2098,-1.43;-1.4885,2.5435,-.5862;-1.3802,3.932,-.552;-.5175,4.4099,-1.0196;-2.3705,4.6898,.0775;-2.3035,5.7791,.1078;-3.4327,4.0192,.6811;-4.224,4.5569,1.2055;-3.4724,2.6283,.6198;-4.2699,2.0717,1.1072;1.943,1.1378,.5616;.523,.67,.7752;-.0338,1.4156,1.354;.4657,-.2489,1.3651;3.044,.2443,.5146;2.9128,-1.1696,.7577;1.9381,-1.5756,1.0206;3.9804,-2.0143,.6825;3.8465,-3.0814,.878;5.2959,-1.5359,.3633;6.4064,-2.3926,.2701;6.2662,-3.4635,.4365;7.6724,-1.8876,-.0272;8.5251,-2.5668,-.0969;7.8575,-.52,-.2324;8.8517,-.1289,-.4618;6.7763,.3747,-.1462;6.9384,1.7893,-.3433;7.9375,2.1711,-.5677;5.8778,2.6402,-.2492;6.0142,3.7147,-.395;4.5561,2.1558,.0416;3.4538,3.0183,.1566;3.6041,4.0948,.0439;2.184,2.513,.4149;1.3458,3.2058,.5197;4.3552,.754,.2354;5.4726,-.1341,.1505; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1433816.1.mitjana.q/Gau-9030.inp" -scrdir="/sgetmp/1433816.1.mitjana.q/" chk=/users/iroca/tfm/complexes/trans_mer-2a/i_wbp97XD_TZVPD_Cl_SMD/Ru2a_M062X_T nproc=16 mem=30Gb #P b3lyp/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ SCR 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=-5,124=41/1,2,3 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 Ru2a 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 68 102 35 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 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 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 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 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 0 3 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 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 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 -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) 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 42 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 43 44 47 49 52 54 56 59 61 64 66 6 7 8 5 4 1 def2TZVP 2 3 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 17 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 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 1 No pseudopotential on this center. 50 6 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 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 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 1 No pseudopotential on this center. 62 6 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 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 68 68 68 1.00e+00 60 T Grimme-D3(BJ) -0.2183828018 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C31H29Cl2N3ORuS 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 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3238,-.1721,.0713;2.7224,-.2316,2.5098;2.0333,-.2009,-2.3502;4.4682,-.8684,-.1929;4.7727,-2.3295,.0324;1.4516,-2.0577,.1994;.2743,.4275,.475;2.5406,1.8969,.0134;5.23,-.5113,-1.8066;6.2518,-.9097,-1.7566;5.2181,.5625,-2.0294;4.6219,-1.0386,-2.5491;5.6185,.0422,.8782;6.6235,-.3624,.6996;5.2771,-.1468,1.9027;5.5626,1.1166,.6591;1.9376,-3.2232,-.2585;2.9628,-3.1946,-.6279;1.197,-4.4035,-.2115;1.639,-5.3255,-.5921;-.0877,-4.379,.3261;-.6931,-5.2867,.3763;-.5904,-3.1651,.8001;-1.5942,-3.0936,1.2207;.2016,-2.0212,.7273;-.2538,-.6964,1.2847;-1.3496,-.6592,1.3752;.1842,-.6019,2.2883;.4692,1.6681,1.2637;.8835,1.3664,2.2359;-.4737,2.2097,1.43;1.4884,2.5435,.5862;1.3802,3.932,.552;.5175,4.4099,1.0196;2.3705,4.6898,-.0775;2.3035,5.7791,-.1078;3.4327,4.0192,-.6811;4.224,4.5569,-1.2055;3.4724,2.6283,-.6198;4.2699,2.0717,-1.1072;-1.943,1.1378,-.5616;-.523,.67,-.7752;.0338,1.4156,-1.354;-.4657,-.2489,-1.3651;-3.044,.2443,-.5146;-2.9128,-1.1696,-.7577;-1.9381,-1.5756,-1.0206;-3.9804,-2.0143,-.6825;-3.8465,-3.0814,-.878;-5.2959,-1.5359,-.3633;-6.4064,-2.3926,-.2701;-6.2662,-3.4635,-.4365;-7.6724,-1.8876,.0272;-8.5251,-2.5668,.0969;-7.8574,-.52,.2324;-8.8517,-.1289,.4618;-6.7763,.3747,.1462;-6.9384,1.7893,.3433;-7.9375,2.1711,.5677;-5.8778,2.6402,.2492;-6.0142,3.7147,.395;-4.5561,2.1558,-.0416;-3.4538,3.0183,-.1566;-3.6041,4.0948,-.0439;-2.184,2.513,-.4149;-1.3458,3.2058,-.5197;-4.3552,.754,-.2353;-5.4727,-.1341,-.1505; 0.1531206 0.0517668 0.0427579 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= 1555 1555 1555 1555 1555 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2848.84079265463 -2840.67085942346 8.169933231167 -2845.01102491411 -4.340165490647 -2852.52944905693 -7.518424142820 -2852.55398544598 -0.024536389052 -2852.41134993580 0.142635510185 -2852.80170081831 -0.390350882513 -2852.82820665095 -0.026505832640 -2852.83028446498 -0.002077814028 -2852.83068662911 -0.000402164127 -2852.83071533058 -0.000028701479 -2852.83072072685 -0.000005396269 -2852.83072095828 -0.000000231426 -2852.83072103261 -0.000000074331 -2852.83072103951 -0.000000006898 -2852.83072104073 -0.000000001224 -2852.83072104032 0.000000000413 -2852.83072104 17 2.781577682568e+03 -1.768861192759e+04 6.549604682020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4021203776 LenY= 4018558274 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. 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0.19014 0.19115 0.19525 0.19645 0.20208 0.20590 0.20791 0.20853 0.21153 0.21527 0.21733 0.21933 0.22251 0.22436 0.22670 0.23006 0.23350 0.23553 0.23724 0.23770 0.24196 0.24441 0.24633 0.24864 0.24996 0.25300 0.25546 0.25748 0.25969 0.26139 0.26192 0.26541 0.26644 0.26729 0.26878 0.27321 0.27534 0.27680 0.27848 0.27934 0.28253 0.28391 0.28611 0.28705 0.28891 0.29078 0.29323 0.29482 0.29862 0.30203 0.30484 0.30889 0.30971 0.31200 0.31562 0.31741 0.31973 0.32416 0.32481 0.32688 0.33153 0.33323 0.33420 0.33845 0.34037 0.34176 0.34470 0.34692 0.34949 0.35377 0.35565 0.35691 0.36046 0.36359 0.36542 0.36586 0.36949 0.37129 0.37811 0.38055 0.38436 0.38538 0.38802 0.39274 0.39535 0.39965 0.40111 0.40291 0.40383 0.40835 0.41204 0.41265 0.41602 0.41729 0.41895 0.42062 0.42317 0.42614 0.42803 0.43002 0.43480 0.43628 0.43915 0.43950 0.44080 0.44590 0.44973 0.45291 0.45365 0.45432 0.45965 0.46191 0.46315 0.46354 0.46963 0.47364 0.47652 0.48062 0.48279 0.48505 0.48612 0.48716 0.49042 0.49317 0.49550 0.49753 0.49890 0.50192 0.50704 0.50909 0.51031 0.51169 0.51506 0.51577 0.51657 0.52318 0.52515 0.52790 0.52968 0.53433 0.53705 0.53935 0.53956 0.54334 0.54415 0.54913 0.55319 0.55567 0.55906 0.56188 0.56398 0.57077 0.57615 0.57706 0.57921 0.58125 0.58582 0.58999 0.59547 0.59754 0.59998 0.60559 0.60947 0.61015 0.61184 0.61537 0.61656 0.62349 0.62362 0.62682 0.63136 0.63510 0.63651 0.63856 0.64368 0.64580 0.65021 0.65216 0.65435 0.65868 0.66337 0.66581 0.66674 0.66903 0.67546 0.67588 0.67838 0.68154 0.68307 0.68668 0.68787 0.69177 0.69737 0.69946 0.70217 0.70366 0.70556 0.70806 0.70998 0.71359 0.71629 0.72107 0.72524 0.72646 0.73014 0.73186 0.73662 0.73867 0.74255 0.74410 0.74677 0.74961 0.75204 0.75478 0.75848 0.76029 0.76161 0.76713 0.77038 0.77255 0.77337 0.77908 0.78425 0.78681 0.79087 0.79608 0.79789 0.80023 0.80523 0.80710 0.80957 0.81199 0.81602 0.81927 0.81988 0.82417 0.82533 0.82901 0.83561 0.83802 0.83984 0.84406 0.84487 0.84820 0.85165 0.85749 0.86083 0.86411 0.86864 0.87158 0.87730 0.87872 0.88063 0.88582 0.88892 0.89318 0.89887 0.90585 0.90921 0.91556 0.91739 0.91853 0.92296 0.92502 0.93518 0.93756 0.93876 0.94227 0.94794 0.95108 0.95682 0.96174 0.96529 0.96856 0.97236 0.97812 0.98069 0.98622 0.98753 0.99260 0.99503 1.00397 1.00839 1.01240 1.01558 1.01834 1.02075 1.02712 1.02803 1.03069 1.03711 1.05170 1.05524 1.05915 1.05934 1.06528 1.06850 1.07155 1.07546 1.07824 1.08875 1.08965 1.09225 1.09650 1.09866 1.10881 1.11355 1.11485 1.12124 1.12690 1.12764 1.13084 1.13543 1.13672 1.13958 1.14635 1.15099 1.15376 1.15953 1.16210 1.17271 1.17784 1.17970 1.18513 1.19267 1.19407 1.20183 1.20677 1.21341 1.21529 1.21904 1.22463 1.23159 1.23308 1.23715 1.23756 1.24688 1.25531 1.25564 1.26122 1.26217 1.26877 1.27023 1.27281 1.27725 1.28220 1.28516 1.29351 1.29404 1.30189 1.30588 1.30986 1.31487 1.31540 1.32127 1.32424 1.32778 1.33407 1.34535 1.34804 1.34952 1.35253 1.35503 1.36157 1.36845 1.37068 1.37514 1.37889 1.38543 1.38789 1.40141 1.40326 1.40853 1.41521 1.41736 1.42170 1.43070 1.43701 1.44173 1.44458 1.44884 1.45499 1.45927 1.46085 1.46158 1.46335 1.46953 1.47512 1.47726 1.47830 1.48614 1.48926 1.49511 1.49773 1.50056 1.50499 1.50680 1.51018 1.51326 1.52015 1.52435 1.52549 1.52960 1.53300 1.53639 1.54002 1.54449 1.54810 1.54859 1.55474 1.56005 1.56161 1.56218 1.56525 1.56971 1.57553 1.58225 1.58628 1.59117 1.59323 1.59640 1.59789 1.60823 1.60974 1.61479 1.61996 1.62252 1.62595 1.62861 1.63067 1.63523 1.64312 1.64590 1.64890 1.65289 1.65791 1.65975 1.66370 1.66968 1.67252 1.67369 1.67524 1.67974 1.68470 1.68567 1.68974 1.69216 1.69363 1.69502 1.70540 1.70849 1.70948 1.71392 1.71653 1.72585 1.72692 1.73021 1.73461 1.73683 1.74227 1.74694 1.74873 1.75153 1.75605 1.75736 1.76239 1.76341 1.77163 1.77353 1.77531 1.78302 1.78669 1.79042 1.79554 1.80636 1.80926 1.81489 1.82085 1.82193 1.82729 1.83269 1.83785 1.83895 1.85201 1.85431 1.85829 1.86033 1.86840 1.87185 1.87446 1.87597 1.89009 1.89389 1.89979 1.90507 1.90858 1.91820 1.92537 1.93360 1.93935 1.94312 1.94746 1.95163 1.95585 1.95884 1.96317 1.97297 1.97666 1.97929 1.98648 1.98760 1.99443 1.99928 2.00475 2.00780 2.01639 2.01827 2.02269 2.02834 2.02904 2.03277 2.03589 2.04279 2.04782 2.05085 2.05429 2.06363 2.06802 2.07359 2.07675 2.07774 2.08443 2.08596 2.09142 2.09503 2.10000 2.10207 2.10438 2.10971 2.11432 2.11778 2.12649 2.12692 2.12944 2.13114 2.13668 2.13881 2.14130 2.14400 2.14538 2.14989 2.15364 2.15500 2.16071 2.16398 2.16682 2.16729 2.17505 2.17953 2.18101 2.18429 2.18522 2.19019 2.19355 2.19639 2.20295 2.20651 2.20714 2.20837 2.21673 2.21952 2.22515 2.22725 2.23021 2.23128 2.23605 2.24105 2.24978 2.25235 2.25508 2.26132 2.26529 2.26788 2.27228 2.27904 2.28248 2.28616 2.28916 2.29671 2.29920 2.30502 2.31023 2.31982 2.32117 2.32599 2.33080 2.33730 2.34166 2.34404 2.35054 2.35522 2.35920 2.36556 2.37050 2.37329 2.38058 2.38633 2.39487 2.39803 2.40232 2.40728 2.41702 2.42075 2.43011 2.43630 2.43993 2.44121 2.44769 2.44948 2.45761 2.46359 2.46880 2.47291 2.47753 2.48307 2.48733 2.49358 2.50109 2.50807 2.51210 2.52030 2.52252 2.52823 2.53879 2.54140 2.54494 2.54940 2.55446 2.55745 2.56117 2.56249 2.56776 2.56949 2.57608 2.57910 2.58444 2.58728 2.59254 2.59680 2.60093 2.60386 2.60610 2.60961 2.61447 2.61614 2.62008 2.62173 2.62781 2.63056 2.63523 2.63850 2.64129 2.64525 2.64617 2.65297 2.65518 2.65919 2.66580 2.66636 2.66763 2.66993 2.67468 2.67668 2.68367 2.68575 2.69121 2.69360 2.69600 2.69826 2.70342 2.70863 2.71117 2.71467 2.71775 2.71877 2.72211 2.72478 2.72631 2.73709 2.74074 2.74350 2.74672 2.74838 2.75290 2.75975 2.76253 2.76537 2.77080 2.77681 2.78015 2.78433 2.79081 2.79411 2.79848 2.80126 2.80379 2.80475 2.81101 2.81262 2.81546 2.81782 2.82159 2.82411 2.82738 2.83085 2.83880 2.84081 2.84319 2.84548 2.85258 2.85278 2.85429 2.85939 2.86112 2.86780 2.87309 2.87553 2.87616 2.88711 2.89012 2.89575 2.89856 2.90735 2.90900 2.91485 2.91943 2.92853 2.93316 2.93491 2.94162 2.94240 2.94426 2.94567 2.95645 2.95940 2.96859 2.97357 2.97508 2.97889 2.98113 2.98679 2.99027 2.99316 2.99748 3.00262 3.00340 3.01098 3.01334 3.01458 3.02045 3.02689 3.03177 3.03703 3.04088 3.04355 3.04592 3.05025 3.05465 3.06055 3.06223 3.06577 3.06851 3.07211 3.07583 3.07757 3.08167 3.08720 3.08933 3.09228 3.09530 3.09894 3.10315 3.10876 3.11217 3.12027 3.12408 3.12644 3.12994 3.13192 3.13416 3.14095 3.14499 3.14788 3.15037 3.15573 3.15962 3.16249 3.16486 3.16860 3.16886 3.17124 3.17434 3.17702 3.17891 3.18118 3.18366 3.18696 3.19107 3.19249 3.19753 3.20226 3.20333 3.20925 3.21341 3.21730 3.22372 3.22748 3.23090 3.24117 3.24298 3.25049 3.25225 3.25623 3.26284 3.26465 3.26772 3.26966 3.27412 3.27833 3.28093 3.28987 3.29455 3.29591 3.29813 3.30048 3.30818 3.31230 3.31456 3.31731 3.32155 3.32565 3.33180 3.33901 3.34076 3.34419 3.34674 3.35261 3.35625 3.35899 3.36365 3.36648 3.36894 3.37418 3.37994 3.38355 3.38854 3.39141 3.39668 3.40296 3.40437 3.41078 3.41835 3.41888 3.42061 3.42456 3.42869 3.43259 3.43396 3.44332 3.44536 3.44616 3.44950 3.45662 3.46144 3.46682 3.46851 3.47472 3.47979 3.48315 3.48460 3.48947 3.49214 3.49467 3.49727 3.50313 3.50459 3.50965 3.51511 3.52068 3.52446 3.52989 3.53305 3.54325 3.54377 3.54868 3.55048 3.55605 3.56364 3.56586 3.57558 3.57802 3.58029 3.58602 3.58978 3.59446 3.59653 3.59715 3.60374 3.60820 3.61573 3.61712 3.62237 3.62527 3.63202 3.63671 3.64337 3.64605 3.64904 3.65248 3.65842 3.66440 3.66829 3.66967 3.67673 3.68466 3.69057 3.69437 3.70089 3.70569 3.71751 3.72003 3.72960 3.73170 3.73999 3.74377 3.74928 3.75335 3.76917 3.78356 3.79269 3.79613 3.80373 3.81152 3.81873 3.82442 3.83642 3.83943 3.84288 3.85113 3.85987 3.86738 3.87284 3.88253 3.88589 3.89347 3.89860 3.90708 3.90895 3.91143 3.91841 3.91900 3.92357 3.93669 3.94125 3.94867 3.96449 3.96670 3.98491 3.99680 4.00007 4.00375 4.01134 4.01714 4.02647 4.04295 4.04683 4.06072 4.06391 4.06821 4.07295 4.08761 4.10084 4.10114 4.10506 4.11210 4.11652 4.12915 4.13178 4.13673 4.14126 4.15007 4.15879 4.16234 4.16839 4.18297 4.18717 4.18888 4.20147 4.20529 4.20673 4.21414 4.21484 4.22225 4.22701 4.23591 4.24202 4.24521 4.25139 4.25402 4.26187 4.27036 4.27337 4.28483 4.29023 4.29836 4.29930 4.30946 4.31168 4.31214 4.31796 4.32189 4.32837 4.33330 4.34150 4.35278 4.35605 4.36032 4.36988 4.38413 4.38771 4.39136 4.39735 4.40683 4.41039 4.41293 4.42058 4.42433 4.43558 4.44400 4.45144 4.46899 4.47714 4.48621 4.49460 4.50762 4.51353 4.51459 4.52109 4.53737 4.55138 4.57416 4.57859 4.58895 4.59221 4.59771 4.61722 4.62243 4.62579 4.63615 4.64979 4.65645 4.66178 4.66967 4.72311 4.73421 4.74960 4.76545 4.77340 4.79073 4.79698 4.80994 4.82084 4.83345 4.84638 4.85839 4.87008 4.90111 4.90661 4.91080 4.91323 4.92812 4.93257 4.94724 4.96197 4.97071 4.98830 4.99994 5.00636 5.01261 5.01645 5.02561 5.04804 5.05339 5.06082 5.07790 5.09538 5.10549 5.13490 5.14296 5.14666 5.16257 5.16750 5.17430 5.18546 5.18745 5.20255 5.21766 5.22232 5.23712 5.24925 5.25195 5.25261 5.26936 5.28592 5.28983 5.29564 5.31202 5.31965 5.33593 5.35690 5.37754 5.38424 5.39936 5.41869 5.43720 5.45007 5.45208 5.45607 5.47305 5.50055 5.50228 5.50875 5.52141 5.53580 5.54704 5.57990 5.59956 5.66267 5.66934 5.73261 5.73866 5.77459 5.78438 5.79893 5.81962 5.82884 5.83781 5.85208 5.87214 5.91290 5.94349 6.03113 6.09593 6.10508 6.28990 6.35532 6.41883 6.71883 6.73998 6.90403 9.37045 9.41379 9.48727 10.97582 10.99730 11.06262 11.07649 11.14854 11.16748 20.62511 22.03539 22.23664 22.27836 22.34894 22.35868 22.55269 22.57131 22.57868 22.59703 22.60389 22.60938 22.63053 22.67648 22.70419 22.71517 22.73489 22.79295 22.85909 22.86575 22.91341 22.93177 22.95038 22.98795 23.01441 23.06263 23.11500 23.13490 23.16202 23.35565 23.47418 24.03586 25.65505 25.76746 29.05367 32.71737 32.74549 32.86882 43.77342 95.50285 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 68 Ru Cl 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 C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.129452 -0.605387 -0.587819 0.586204 -0.658998 -0.078521 -0.157613 -0.084464 -0.370464 0.163906 0.161485 0.175246 -0.371706 0.163649 0.178184 0.161508 -0.053976 0.162809 -0.149067 0.160999 -0.101080 0.164610 -0.243778 0.171451 0.164789 -0.102825 0.175513 0.171434 -0.117532 0.181864 0.171232 0.193738 -0.255644 0.167342 -0.100023 0.167149 -0.157216 0.163688 -0.073158 0.152692 0.252985 -0.256163 0.182512 0.206355 0.011504 -0.282799 0.180390 -0.271082 0.139651 0.128926 -0.198784 0.146481 -0.132990 0.148151 -0.191651 0.146461 0.119490 -0.225067 0.141928 -0.204312 0.141827 0.088790 -0.199751 0.141151 -0.245350 0.175725 0.037984 -0.002037 -0.00000 -5.5749 7.2773 -0.0556 9.1674 -234.9408 -211.3046 -296.6176 36.1418 -23.1748 4.5324 12.6802 36.3164 -48.9967 36.1418 -23.1748 4.5324 107.0259 55.8582 4.8330 1.7113 132.2267 -45.0123 43.6704 2.6049 -12.5812 -10.5474 -20385.6865 -5992.0302 -2157.4693 645.7517 -689.3421 365.7877 55.1924 -90.0151 12.7018 -4810.4028 -4601.1753 -1636.4430 55.0960 -143.1987 3.4710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN79 IROCA 2025-09-23T00:00:00.000 0 Ru2a 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.830721 RMSD=5.957e-09 Dipole=2.1933293,2.8631186,0.0218941 Quadrupole=9.4274334,27.0003765,-36.4278099,-26.8705134,-17.2298955,-3.3697442 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 -2.323772 -0.1721 -0.071313 0 -2.722354 -0.231627 -2.509758 0 -2.033341 -0.200945 2.350201 0 -4.468244 -0.868428 0.192861 0 -4.772734 -2.32953 -0.032443 0 -1.451633 -2.057698 -0.199437 0 -0.274331 0.427488 -0.47497 0 -2.54064 1.896864 -0.013441 0 -5.23001 -0.511255 1.806579 0 -6.25178 -0.909677 1.7566 0 -5.218051 0.562506 2.029367 0 -4.621875 -1.038578 2.549137 0 -5.618494 0.042244 -0.878249 0 -6.623472 -0.362447 -0.699628 0 -5.277102 -0.14678 -1.9027 0 -5.562593 1.116615 -0.659107 0 -1.937572 -3.223224 0.258477 0 -2.9628 -3.194645 0.627936 0 -1.197013 -4.403548 0.211514 0 -1.638989 -5.325469 0.59209 0 0.087733 -4.378965 -0.326056 0 0.693114 -5.286738 -0.376285 0 0.590362 -3.165066 -0.800102 0 1.594202 -3.093603 -1.220691 0 -0.201585 -2.021248 -0.727276 0 0.253812 -0.696353 -1.284695 0 1.349632 -0.659217 -1.3752 0 -0.184204 -0.601875 -2.288312 0 -0.469172 1.668056 -1.263742 0 -0.883548 1.366387 -2.235919 0 0.473678 2.209747 -1.429961 0 -1.488448 2.543527 -0.586177 0 -1.380184 3.931966 -0.551974 0 -0.517532 4.409894 -1.019566 0 -2.370516 4.689782 0.077514 0 -2.303499 5.779133 0.107804 0 -3.432704 4.019171 0.68114 0 -4.223974 4.556869 1.205517 0 -3.472441 2.628307 0.619809 0 -4.269876 2.071695 1.107157 0 1.942978 1.137794 0.561633 0 0.523022 0.669976 0.775159 0 -0.033786 1.415553 1.353987 0 0.465699 -0.248883 1.365059 0 3.044027 0.244257 0.514596 0 2.912773 -1.169564 0.757744 0 1.938052 -1.575617 1.02059 0 3.980421 -2.014281 0.682509 0 3.846502 -3.081352 0.878005 0 5.295858 -1.535913 0.363331 0 6.406444 -2.392597 0.270097 0 6.266187 -3.463514 0.436504 0 7.672372 -1.887565 -0.027199 0 8.525143 -2.566785 -0.096932 0 7.857448 -0.520026 -0.232449 0 8.851731 -0.128872 -0.46184 0 6.776284 0.374694 -0.146185 0 6.938417 1.789313 -0.343273 0 7.937494 2.171118 -0.567734 0 5.877832 2.640225 -0.249205 0 6.0142 3.714679 -0.394983 0 4.556132 2.155807 0.04157 0 3.453831 3.018301 0.156631 0 3.604101 4.094765 0.043855 0 2.183973 2.512979 0.414888 0 1.345841 3.205798 0.519709 0 4.355152 0.753958 0.235349 0 5.472651 -0.134102 0.150456