Gaussian 16 17-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;44;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;42;43;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3595,-.3247,-.4545;4.6562,-1.195,-.3922;2.479,.1199,-2.8476;1.6456,-2.4637,-.7237;.1633,-2.7731,-.5752;2.1268,-.3691,1.5941;.3909,.5865,-.3617;2.9594,1.6342,-.0705;2.4586,-3.5889,.4417;2.0877,-4.6009,.2329;3.5454,-3.4904,.3284;2.1459,-3.2648,1.4422;2.1862,-3.1868,-2.2878;1.8345,-4.2267,-2.3165;1.735,-2.5728,-3.0759;3.2794,-3.096,-2.3376;3.1127,-.5847,2.4864;4.0512,-.9451,2.0573;2.9371,-.3476,3.8471;3.7618,-.5397,4.5354;1.7115,.145,4.2999;1.5483,.352,5.3596;.6966,.375,3.3686;-.2767,.7607,3.6774;.9286,.0986,2.0224;-.1379,.197,.9709;-.5547,-.813,.8518;-.9566,.8607,1.2916;.6192,2.0491,-.4803;.6541,2.2629,-1.5588;-.214,2.6242,-.0466;1.9412,2.5081,.0623;2.1492,3.7964,.5551;1.3028,4.4764,.6668;3.4465,4.1968,.8797;3.635,5.2021,1.2628;4.495,3.2931,.7008;5.5264,3.566,.9291;4.2118,2.0126,.2301;4.9762,1.2454,.0866;-.552,.1283,-1.4532;-.528,-.9629,-1.425;-.0808,.4399,-2.3922;-1.9601,.664,-1.3317;-2.9943,-.0776,-.7005;-2.8111,-1.4287,-.2267;-1.8584,-1.9353,-.3851;-3.8168,-2.1038,.4006;-3.65,-3.1284,.7429;-5.1071,-1.5129,.6159;-6.1485,-2.1942,1.2702;-5.9699,-3.208,1.6373;-7.3941,-1.5918,1.4474;-8.1925,-2.1354,1.9582;-7.6288,-.3008,.9729;-8.6074,.166,1.1105;-6.618,.4174,.3101;-6.8331,1.7448,-.1979;-7.8167,2.2008,-.0598;-5.8409,2.4218,-.8419;-6.0174,3.4282,-1.23;-4.5403,1.8393,-1.0307;-3.5109,2.5186,-1.7018;-3.706,3.5114,-2.1146;-2.2562,1.936,-1.8459;-1.4795,2.4801,-2.3869;-4.2868,.5228,-.5338;-5.3347,-.1889,.13; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432506.1.llarga3d.q/Gau-52046.inp" -scrdir="/sgetmp/1432506.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_fac-2c/i_wbp97xd_tzvpd_cl_smd/Ru2c_b3lyp_TZV nproc=16 mem=3Gb #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 Ru2c 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 1 1 12 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 1.0078250 1.0078250 12.0000000 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 1 1 0 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 44 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 42 43 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 1 No pseudopotential on this center. 43 1 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 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) -0.2180582229 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;44;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;42;43;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3595,-.3247,-.4545;4.6562,-1.195,-.3922;2.479,.1199,-2.8476;1.6456,-2.4637,-.7237;.1633,-2.7731,-.5752;2.1268,-.3691,1.5941;.3909,.5865,-.3617;2.9594,1.6342,-.0705;2.4586,-3.5889,.4417;2.0877,-4.6009,.2329;3.5454,-3.4904,.3284;2.1459,-3.2648,1.4422;2.1862,-3.1868,-2.2878;1.8345,-4.2267,-2.3165;1.735,-2.5727,-3.0759;3.2794,-3.096,-2.3376;3.1127,-.5846,2.4864;4.0512,-.9451,2.0573;2.9371,-.3476,3.8471;3.7617,-.5397,4.5354;1.7115,.145,4.2999;1.5483,.352,5.3596;.6965,.375,3.3686;-.2767,.7607,3.6774;.9286,.0986,2.0224;-.1379,.197,.9709;-.5547,-.813,.8518;-.9566,.8607,1.2916;.6192,2.0491,-.4804;.6541,2.2629,-1.5588;-.214,2.6242,-.0466;1.9412,2.5081,.0623;2.1492,3.7964,.5551;1.3028,4.4764,.6668;3.4465,4.1968,.8797;3.635,5.2021,1.2628;4.495,3.2931,.7008;5.5264,3.566,.9291;4.2118,2.0126,.2301;4.9762,1.2454,.0866;-.552,.1283,-1.4532;-.528,-.9629,-1.425;-.0807,.4399,-2.3922;-1.9601,.664,-1.3317;-2.9943,-.0776,-.7005;-2.8111,-1.4287,-.2267;-1.8584,-1.9353,-.3851;-3.8168,-2.1038,.4006;-3.65,-3.1284,.7429;-5.1071,-1.5129,.6159;-6.1485,-2.1942,1.2702;-5.9699,-3.208,1.6373;-7.3941,-1.5918,1.4474;-8.1925,-2.1354,1.9581;-7.6288,-.3008,.9729;-8.6074,.166,1.1106;-6.618,.4174,.3101;-6.8331,1.7448,-.1979;-7.8167,2.2008,-.0598;-5.8409,2.4218,-.8419;-6.0174,3.4282,-1.23;-4.5403,1.8393,-1.0307;-3.5109,2.5186,-1.7018;-3.706,3.5114,-2.1146;-2.2562,1.936,-1.8459;-1.4795,2.4801,-2.3869;-4.2868,.5228,-.5338;-5.3347,-.1889,.13; 0.1419009 0.0510347 0.0480239 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= 1571 1570 1571 1571 1571 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2849.00735673570 -2840.78513181297 8.222224922731 -2844.82981888134 -4.044687068366 -2852.45323380456 -7.623414923224 -2852.51078207179 -0.057548267227 -2852.82550413328 -0.314722061494 -2852.83432282300 -0.008818689717 -2852.83698564573 -0.002662822733 -2852.83724975983 -0.000264114093 -2852.83727693970 -0.000027179874 -2852.83728398379 -0.000007044089 -2852.83728444291 -0.000000459117 -2852.83728454982 -0.000000106918 -2852.83728455686 -0.000000007032 -2852.83728455929 -0.000000002437 -2852.83728455920 0.000000000098 -2852.83728456 16 2.781572515266e+03 -1.775291358660e+04 6.581727327021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 397325120 LenY= 394679618 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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0.18748 0.19202 0.19314 0.19603 0.19903 0.20239 0.20573 0.20634 0.20939 0.20979 0.21336 0.21591 0.22093 0.22166 0.22648 0.22759 0.23023 0.23148 0.23207 0.23729 0.23816 0.24132 0.24208 0.24340 0.24519 0.24747 0.24907 0.25144 0.25506 0.25740 0.25889 0.25989 0.26362 0.26453 0.26475 0.26791 0.27077 0.27472 0.27558 0.27943 0.27991 0.28192 0.28300 0.28629 0.28728 0.28891 0.29098 0.29318 0.30003 0.30165 0.30456 0.30711 0.30948 0.31428 0.31669 0.31728 0.32011 0.32107 0.32488 0.32732 0.32972 0.33161 0.33535 0.33751 0.33949 0.34316 0.34352 0.34520 0.35111 0.35323 0.35441 0.35595 0.35852 0.35988 0.36777 0.36848 0.37197 0.37228 0.37601 0.37842 0.37931 0.38209 0.38475 0.38802 0.39574 0.39734 0.39818 0.40190 0.40238 0.40405 0.40783 0.41007 0.41234 0.41397 0.41709 0.41763 0.41924 0.42026 0.42210 0.42394 0.42713 0.42882 0.43318 0.43847 0.44084 0.44381 0.44454 0.44631 0.45331 0.45451 0.45927 0.45964 0.46181 0.46611 0.46804 0.47067 0.47186 0.47514 0.47838 0.47987 0.48421 0.48727 0.48976 0.49051 0.49127 0.49523 0.49587 0.49919 0.50189 0.50566 0.50747 0.50836 0.50992 0.51278 0.51448 0.51734 0.52001 0.52339 0.52701 0.52910 0.53051 0.53329 0.53936 0.54336 0.54444 0.54559 0.55024 0.55425 0.55560 0.55901 0.56747 0.57225 0.57777 0.57944 0.58254 0.58611 0.59130 0.59730 0.59939 0.60437 0.60507 0.60684 0.60956 0.61067 0.61845 0.61950 0.62100 0.62211 0.62599 0.62950 0.63013 0.63364 0.63709 0.63847 0.64420 0.65070 0.65186 0.65502 0.65806 0.66100 0.66555 0.66594 0.66702 0.66981 0.67170 0.67857 0.68046 0.68181 0.68998 0.69119 0.69366 0.69505 0.69658 0.69938 0.70124 0.70459 0.70730 0.71331 0.71394 0.71686 0.72071 0.72260 0.72342 0.72663 0.72969 0.73194 0.73398 0.74044 0.74324 0.74540 0.74999 0.75177 0.75444 0.75768 0.76124 0.76317 0.76590 0.76694 0.77393 0.77754 0.78106 0.78287 0.78503 0.78760 0.79002 0.79422 0.79911 0.80082 0.80730 0.80804 0.81073 0.81527 0.81778 0.82130 0.82351 0.82789 0.83307 0.83578 0.83889 0.84337 0.84443 0.84705 0.85209 0.85372 0.85756 0.86304 0.86531 0.86693 0.87074 0.87387 0.87526 0.87846 0.88203 0.88394 0.88681 0.89397 0.89977 0.90258 0.90682 0.91246 0.91698 0.92017 0.92393 0.92775 0.93181 0.93481 0.94194 0.94678 0.94795 0.95213 0.96065 0.96157 0.96527 0.97061 0.97304 0.97656 0.98301 0.98448 0.98920 0.99341 0.99912 1.00499 1.00602 1.00706 1.01290 1.01530 1.01720 1.02374 1.02875 1.03318 1.03569 1.04043 1.04571 1.04691 1.05445 1.05696 1.06630 1.06837 1.07430 1.07434 1.08305 1.09119 1.09540 1.09838 1.10212 1.11038 1.11548 1.11638 1.11779 1.11971 1.13324 1.13529 1.13890 1.14004 1.14554 1.14672 1.15143 1.15404 1.15944 1.16540 1.17281 1.17642 1.18196 1.18672 1.19292 1.19627 1.20055 1.20119 1.21144 1.21417 1.22150 1.22698 1.22985 1.23196 1.23475 1.24006 1.24417 1.24852 1.25308 1.25751 1.26243 1.26819 1.26919 1.27503 1.28186 1.28573 1.29129 1.29579 1.30052 1.30798 1.30877 1.31361 1.31519 1.31826 1.32129 1.32602 1.33339 1.33584 1.34174 1.34189 1.34824 1.35195 1.35536 1.36142 1.36575 1.37055 1.37413 1.37573 1.38851 1.38896 1.40315 1.40477 1.40742 1.40999 1.41553 1.42309 1.42690 1.43301 1.43949 1.44371 1.45096 1.45390 1.45477 1.45812 1.45901 1.46583 1.46988 1.47124 1.47416 1.47617 1.48034 1.48705 1.49048 1.49312 1.49551 1.49656 1.50383 1.50445 1.50983 1.51353 1.51687 1.52219 1.52458 1.52914 1.53174 1.53539 1.54124 1.54253 1.54779 1.55366 1.55549 1.56059 1.56374 1.56385 1.56911 1.57481 1.57856 1.58535 1.58986 1.59148 1.59215 1.60288 1.60559 1.60754 1.61048 1.61699 1.62161 1.62621 1.62987 1.63257 1.63376 1.64182 1.65163 1.65768 1.65985 1.66079 1.66347 1.66653 1.67088 1.67264 1.67304 1.67825 1.68023 1.68160 1.68771 1.68980 1.69484 1.69778 1.69868 1.70082 1.70657 1.71159 1.71399 1.71856 1.72214 1.72542 1.73189 1.73885 1.74142 1.74450 1.74666 1.74885 1.75219 1.75525 1.75849 1.76031 1.77004 1.77370 1.77817 1.78035 1.78676 1.79191 1.79789 1.80117 1.80683 1.81106 1.81531 1.81674 1.82636 1.83699 1.84032 1.84958 1.85587 1.85879 1.85954 1.86774 1.87072 1.87853 1.88351 1.89011 1.89506 1.89656 1.90437 1.90617 1.91420 1.91985 1.92402 1.93151 1.93970 1.94175 1.94577 1.95269 1.95461 1.95705 1.96292 1.96957 1.97430 1.97762 1.98213 1.98697 1.99385 1.99685 2.00013 2.00429 2.00529 2.00990 2.01664 2.02034 2.02471 2.02917 2.02994 2.03541 2.04183 2.04791 2.05205 2.05646 2.05958 2.06465 2.06849 2.07311 2.07637 2.07957 2.08245 2.08863 2.09525 2.09609 2.10048 2.10821 2.11056 2.11447 2.11891 2.12172 2.12424 2.12644 2.12859 2.13576 2.13810 2.13947 2.14340 2.14494 2.15383 2.15484 2.15880 2.16285 2.16371 2.16626 2.17011 2.17310 2.17385 2.17842 2.17943 2.18902 2.18929 2.19173 2.19598 2.20087 2.20593 2.20910 2.21331 2.21386 2.22332 2.22820 2.23177 2.23316 2.23788 2.23800 2.24201 2.24692 2.25010 2.25318 2.25491 2.25940 2.26348 2.26858 2.27298 2.27961 2.28255 2.28862 2.29273 2.29950 2.30406 2.30655 2.31442 2.31685 2.32279 2.32663 2.34584 2.35197 2.35824 2.35996 2.36135 2.36484 2.36893 2.37500 2.38523 2.38932 2.39251 2.40421 2.40837 2.41240 2.41396 2.42444 2.42694 2.42869 2.43647 2.44165 2.44340 2.45123 2.45446 2.45755 2.46146 2.46305 2.46817 2.47655 2.47728 2.48662 2.49222 2.49526 2.50058 2.50961 2.51473 2.52197 2.52793 2.53399 2.53484 2.54262 2.54442 2.54796 2.54978 2.55818 2.56329 2.56748 2.57093 2.57437 2.57568 2.58023 2.58246 2.58591 2.59108 2.59584 2.59867 2.60102 2.60615 2.60791 2.61097 2.61125 2.61921 2.62308 2.62832 2.63360 2.63933 2.64378 2.64598 2.64729 2.65019 2.65235 2.65678 2.66434 2.66555 2.67128 2.67551 2.67687 2.68156 2.68646 2.69027 2.69076 2.69621 2.69758 2.70251 2.70678 2.70986 2.71073 2.71512 2.71732 2.72053 2.72382 2.72654 2.73050 2.73122 2.73478 2.73809 2.74188 2.75069 2.75264 2.75386 2.76129 2.76662 2.77184 2.77634 2.77852 2.78186 2.78558 2.78936 2.79136 2.79305 2.79834 2.80230 2.80751 2.81202 2.81290 2.81621 2.82132 2.82208 2.82432 2.83016 2.83096 2.83752 2.83883 2.84010 2.84441 2.85019 2.85261 2.85466 2.86347 2.86909 2.87045 2.87461 2.87767 2.87888 2.88678 2.88995 2.89719 2.90015 2.90817 2.91010 2.91411 2.91757 2.92196 2.93046 2.93158 2.93524 2.94054 2.94494 2.95439 2.95801 2.96049 2.96467 2.97017 2.97459 2.97484 2.98055 2.98692 2.99226 2.99540 2.99796 3.00918 3.01097 3.01561 3.01870 3.02086 3.02600 3.02979 3.03575 3.03956 3.04246 3.05065 3.05343 3.05453 3.05620 3.06031 3.06837 3.07157 3.07287 3.07739 3.07910 3.08524 3.08606 3.09324 3.09618 3.10025 3.10654 3.10706 3.11397 3.11609 3.12324 3.13057 3.13154 3.13817 3.13999 3.14190 3.14513 3.15066 3.15332 3.15732 3.15838 3.16003 3.16380 3.16768 3.16961 3.17185 3.17550 3.18071 3.18134 3.18657 3.18723 3.19372 3.19514 3.20065 3.20466 3.20592 3.20776 3.20999 3.21289 3.22212 3.22680 3.22875 3.23023 3.23747 3.24041 3.24492 3.24830 3.25055 3.26301 3.26707 3.26747 3.26944 3.27724 3.28181 3.28267 3.28407 3.29043 3.29532 3.29906 3.30046 3.30586 3.30986 3.31184 3.31741 3.32308 3.32587 3.33225 3.33358 3.33600 3.33996 3.35003 3.35342 3.35589 3.35887 3.36296 3.36435 3.37185 3.37562 3.37906 3.38041 3.38249 3.38334 3.39335 3.40123 3.40178 3.40693 3.40897 3.41213 3.41581 3.42120 3.42582 3.43249 3.43381 3.43603 3.43782 3.44319 3.44653 3.45372 3.45627 3.46205 3.46270 3.46660 3.46812 3.47388 3.47482 3.47805 3.48487 3.48619 3.48937 3.49244 3.49534 3.50867 3.50976 3.51075 3.51683 3.52311 3.52620 3.53060 3.53573 3.53807 3.54347 3.54782 3.55111 3.55950 3.56536 3.57203 3.57607 3.58007 3.58368 3.58544 3.59115 3.59442 3.59808 3.60607 3.60972 3.61327 3.61374 3.61744 3.62073 3.63100 3.63454 3.63960 3.64315 3.64934 3.65501 3.65632 3.65861 3.66395 3.67330 3.67810 3.68020 3.68904 3.69666 3.69887 3.70730 3.71721 3.71854 3.72018 3.73849 3.74149 3.74779 3.75145 3.75823 3.77378 3.77668 3.78458 3.78673 3.79515 3.81248 3.81467 3.82516 3.82699 3.83463 3.85165 3.85405 3.86466 3.86835 3.87427 3.87790 3.88304 3.89432 3.89894 3.90346 3.90809 3.91519 3.91941 3.92954 3.93195 3.93966 3.95026 3.95951 3.97186 3.97508 3.98087 3.99207 4.00067 4.01110 4.02050 4.02183 4.03331 4.04053 4.04656 4.05414 4.05944 4.06367 4.07791 4.08852 4.09742 4.10050 4.10557 4.11412 4.11592 4.12110 4.12256 4.13004 4.13721 4.14595 4.15219 4.15712 4.16814 4.18074 4.18619 4.18821 4.19317 4.20060 4.20586 4.21243 4.22012 4.22672 4.23128 4.23493 4.23959 4.24264 4.24518 4.25575 4.26505 4.27325 4.27944 4.28161 4.29139 4.29690 4.30326 4.30807 4.31249 4.31961 4.32417 4.32628 4.33315 4.33988 4.34521 4.35096 4.35932 4.36515 4.37009 4.38310 4.38540 4.39442 4.39738 4.40006 4.40728 4.41557 4.42348 4.43131 4.44224 4.45054 4.46065 4.46825 4.47262 4.48691 4.48826 4.49645 4.50609 4.51266 4.52115 4.53057 4.55519 4.56834 4.57363 4.58995 4.59132 4.60844 4.61677 4.61791 4.62714 4.63887 4.65031 4.65736 4.66264 4.68065 4.70743 4.72249 4.73133 4.76292 4.77263 4.77571 4.78084 4.79619 4.82496 4.83822 4.84845 4.85977 4.86567 4.88443 4.89767 4.91025 4.91306 4.92395 4.93245 4.93606 4.96811 4.98481 4.98692 4.99612 4.99942 5.00579 5.02829 5.03555 5.04351 5.05127 5.05326 5.09043 5.10231 5.11112 5.12558 5.12933 5.15426 5.15672 5.16208 5.17050 5.17719 5.20001 5.20570 5.20841 5.23212 5.24199 5.24671 5.25452 5.25712 5.27111 5.28379 5.29335 5.30402 5.31388 5.32021 5.33334 5.35268 5.35831 5.37183 5.41404 5.42480 5.43678 5.44622 5.46325 5.46949 5.47689 5.47987 5.49165 5.49899 5.52829 5.53633 5.57559 5.59171 5.60014 5.64032 5.66626 5.69715 5.72699 5.78472 5.79650 5.80488 5.83119 5.83754 5.85166 5.88761 5.90398 5.93475 5.96429 6.05543 6.09624 6.11773 6.28721 6.41577 6.44304 6.71402 6.76081 7.01847 9.37579 9.45314 9.50331 10.95589 11.00404 11.02840 11.04740 11.12259 11.17838 20.61386 22.02240 22.22297 22.30308 22.33502 22.37475 22.54001 22.56280 22.57071 22.58384 22.59595 22.61365 22.61470 22.67529 22.70343 22.70998 22.71266 22.78445 22.85348 22.86091 22.90162 22.93402 22.94986 22.98994 23.01185 23.06751 23.10852 23.14706 23.16593 23.35317 23.47091 24.03201 25.57217 25.71675 29.11757 32.67614 32.77537 32.79470 43.85135 95.52644 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 H H C C C H C H C C H C H C H C C H C H C C H C H C C 0.116723 -0.637902 -0.621915 0.588762 -0.661350 -0.132263 -0.026952 -0.079093 -0.371454 0.166431 0.170121 0.170444 -0.367844 0.163275 0.173929 0.166893 -0.053478 0.190487 -0.128852 0.163322 -0.104409 0.166968 -0.257268 0.162838 0.166546 -0.078557 0.158790 0.156713 -0.128774 0.165939 0.164598 0.175285 -0.259178 0.162212 -0.096361 0.166611 -0.143893 0.163428 -0.042679 0.181905 -0.307783 0.189795 0.190873 0.245826 0.049890 -0.298847 0.187276 -0.248988 0.137652 0.105852 -0.200088 0.146434 -0.133929 0.147787 -0.190703 0.146215 0.118402 -0.224609 0.141597 -0.206766 0.141680 0.099767 -0.198977 0.142136 -0.226030 0.152017 0.019611 0.003910 -0.00000 -5.8103 6.6876 12.8258 15.5879 -277.8384 -222.1048 -262.1457 5.3105 28.4241 0.5911 -23.8087 31.9248 -8.1161 5.3105 28.4241 0.5911 -141.5369 33.5020 138.4381 105.9611 98.9202 172.8290 60.5728 -22.6632 -6.1055 59.1558 -20614.7202 -5039.8470 -3909.3142 250.3609 -58.6805 21.6595 94.7460 321.2405 80.7012 -4024.6887 -4459.2022 -1610.5971 -140.4279 26.1109 -76.4599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN80 IROCA 2025-09-17T00:00:00.000 0 Ru2c 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.8372846 RMSD=6.610e-09 Dipole=-2.2859464,2.6311121,5.0460398 Quadrupole=-17.7012179,23.7353269,-6.034109,3.9482284,21.1325942,0.4394848 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 2.359478 -0.324715 -0.454463 0 4.656198 -1.195014 -0.392213 0 2.478961 0.119938 -2.847592 0 1.645575 -2.463688 -0.723684 0 0.163299 -2.773074 -0.575164 0 2.126843 -0.36912 1.594069 0 0.390865 0.586494 -0.361722 0 2.959384 1.634213 -0.070471 0 2.458569 -3.588922 0.441736 0 2.087727 -4.600924 0.232903 0 3.545404 -3.49042 0.328382 0 2.145927 -3.26483 1.442185 0 2.186221 -3.186836 -2.287831 0 1.834508 -4.226666 -2.316528 0 1.734977 -2.572747 -3.075894 0 3.279385 -3.096014 -2.337556 0 3.112692 -0.584647 2.486383 0 4.0512 -0.945106 2.057344 0 2.937085 -0.347593 3.847083 0 3.761749 -0.539723 4.535399 0 1.711516 0.144986 4.299895 0 1.548347 0.352033 5.359607 0 0.696547 0.375009 3.368641 0 -0.276663 0.760682 3.677423 0 0.928608 0.09864 2.022388 0 -0.137881 0.197026 0.970924 0 -0.554721 -0.812972 0.851773 0 -0.956584 0.860722 1.291591 0 0.619175 2.049104 -0.480352 0 0.654068 2.262906 -1.558815 0 -0.213956 2.624168 -0.046593 0 1.941219 2.508115 0.06226 0 2.149205 3.796426 0.555051 0 1.302784 4.476435 0.666805 0 3.446516 4.196814 0.879713 0 3.635024 5.202132 1.262815 0 4.495027 3.293125 0.700819 0 5.526403 3.566015 0.929104 0 4.211795 2.012587 0.230116 0 4.976163 1.245394 0.086576 0 -0.552036 0.128254 -1.453188 0 -0.527991 -0.962874 -1.42496 0 -0.080745 0.439903 -2.392163 0 -1.960098 0.663983 -1.331712 0 -2.994318 -0.077597 -0.70052 0 -2.811058 -1.42868 -0.226723 0 -1.858387 -1.93531 -0.385095 0 -3.816801 -2.103839 0.400551 0 -3.650024 -3.128369 0.742904 0 -5.107071 -1.512889 0.615897 0 -6.148507 -2.194241 1.27018 0 -5.969867 -3.207983 1.637251 0 -7.394146 -1.591773 1.447449 0 -8.192483 -2.135389 1.958149 0 -7.628826 -0.300823 0.972905 0 -8.607357 0.165994 1.110552 0 -6.618018 0.417437 0.310143 0 -6.833085 1.744809 -0.197866 0 -7.816744 2.200772 -0.059842 0 -5.840874 2.421824 -0.841913 0 -6.017443 3.428164 -1.230038 0 -4.540304 1.839334 -1.030721 0 -3.510935 2.518585 -1.70178 0 -3.706021 3.511437 -2.114585 0 -2.256238 1.935985 -1.845925 0 -1.479461 2.480135 -2.386916 0 -4.286772 0.52282 -0.533837 0 -5.334738 -0.188907 0.129961