Gaussian 16 17-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RM062X Gen SP #P M062X/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol)EmpiricalDispersion=GD3 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/1432513.1.llarga3d.q/Gau-18085.inp" -scrdir="/sgetmp/1432513.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/trans_mer-2a/h_M062X_TZVP_Cl/Ru2a_M062X_TZVP_Cl_ nproc=16 mem=3Gb #P M062X/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) Em 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=-55,124=31/1,2,3 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= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 68 68 68 1.00e+00 60 T Grimme-D3 -0.0076806646 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 -2848.15390132535 -2848.83475936506 -0.680858039710 -2850.29897026407 -1.464210899010 -2838.91005241553 11.388917848533 -2851.26600085239 -12.355948436852 -2851.77329312969 -0.507292277307 -2851.78321365798 -0.009920528282 -2851.80263915097 -0.019425492997 -2851.80317557070 -0.000536419731 -2851.80334622027 -0.000170649564 -2851.80337686788 -0.000030647610 -2851.80338170576 -0.000004837882 -2851.80338249179 -0.000000786029 -2851.80338256212 -0.000000070331 -2851.80338257451 -0.000000012391 -2851.80338257852 -0.000000004011 -2851.80338257944 -0.000000000920 -2851.80338257994 -0.000000000497 -2851.80338257964 0.000000000296 -2851.80338258 19 2.781478896595e+03 -1.768745285558e+04 6.549361032308e+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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0.22251 0.22466 0.22833 0.23370 0.23782 0.23851 0.24050 0.24330 0.24796 0.24884 0.25187 0.25434 0.25762 0.25923 0.26105 0.26687 0.26838 0.27026 0.27220 0.27636 0.27815 0.28055 0.28316 0.28474 0.28578 0.28742 0.28921 0.29228 0.29488 0.29687 0.29869 0.30013 0.30321 0.30361 0.30779 0.31117 0.31188 0.31235 0.31528 0.31741 0.31796 0.31905 0.32266 0.32495 0.32801 0.32898 0.33039 0.33481 0.33610 0.34069 0.34233 0.34325 0.34776 0.35260 0.35360 0.35628 0.35863 0.35995 0.36264 0.36452 0.36570 0.36885 0.37219 0.37367 0.37435 0.37804 0.38283 0.38481 0.38802 0.38946 0.39108 0.39232 0.39386 0.39818 0.40128 0.40307 0.40525 0.41140 0.41466 0.41591 0.41808 0.42063 0.42386 0.42699 0.43001 0.43123 0.43278 0.43482 0.44010 0.44333 0.44567 0.44853 0.44981 0.45172 0.45433 0.45681 0.46020 0.46235 0.46470 0.46660 0.46833 0.47112 0.47227 0.47578 0.48117 0.48277 0.48435 0.48566 0.48807 0.49306 0.49404 0.49856 0.49916 0.50104 0.50515 0.51099 0.51388 0.51599 0.51735 0.51864 0.52313 0.52575 0.52770 0.53085 0.53209 0.53697 0.53807 0.53935 0.54362 0.54484 0.54641 0.55021 0.55315 0.55378 0.55856 0.55917 0.56331 0.56526 0.56657 0.57126 0.57321 0.57527 0.57629 0.58198 0.58718 0.59202 0.59250 0.59553 0.59610 0.60162 0.60809 0.61142 0.61368 0.61551 0.61698 0.62169 0.62389 0.62994 0.63319 0.63387 0.63910 0.64457 0.64757 0.64886 0.65152 0.65297 0.65786 0.65868 0.66183 0.66522 0.66946 0.67311 0.67514 0.68057 0.68322 0.68497 0.68879 0.69139 0.69867 0.70087 0.70246 0.70297 0.70569 0.71104 0.71220 0.71564 0.71891 0.72268 0.72508 0.72793 0.72827 0.73493 0.73540 0.73687 0.74038 0.74323 0.74554 0.74615 0.75000 0.75254 0.75911 0.76029 0.76482 0.76726 0.76908 0.77316 0.77579 0.77997 0.78253 0.78530 0.78697 0.79250 0.79387 0.79659 0.79954 0.80429 0.80529 0.80718 0.80821 0.81224 0.81756 0.81871 0.81967 0.82576 0.83021 0.83355 0.83650 0.83756 0.84166 0.84454 0.84731 0.85159 0.85639 0.85798 0.85892 0.86163 0.86248 0.87014 0.87233 0.87401 0.87798 0.87968 0.88241 0.88572 0.89173 0.89593 0.89930 0.90342 0.91017 0.91073 0.91338 0.91471 0.92042 0.92356 0.93218 0.93338 0.93894 0.94386 0.94984 0.95307 0.95322 0.95892 0.96158 0.96788 0.97232 0.97292 0.97717 0.98068 0.98692 0.99299 0.99731 0.99757 1.00305 1.00602 1.01418 1.01459 1.02183 1.02330 1.02842 1.03051 1.03661 1.04046 1.04600 1.04925 1.05348 1.05569 1.05763 1.06066 1.06435 1.06870 1.08607 1.08894 1.09224 1.09351 1.09793 1.10198 1.10890 1.11126 1.11465 1.12276 1.12502 1.12650 1.12985 1.13460 1.14243 1.14714 1.14948 1.15740 1.15880 1.16445 1.16643 1.16991 1.17330 1.17847 1.18280 1.18419 1.18823 1.19150 1.19454 1.20217 1.20828 1.21236 1.21878 1.22527 1.22758 1.23625 1.23785 1.24772 1.25111 1.25429 1.26097 1.26445 1.26729 1.26894 1.27199 1.28137 1.28757 1.29168 1.29486 1.29654 1.30263 1.30332 1.30877 1.31181 1.31391 1.32035 1.32931 1.33150 1.33244 1.33703 1.34374 1.34775 1.35078 1.35764 1.36126 1.36160 1.37045 1.38128 1.38325 1.38662 1.39084 1.39243 1.40030 1.40177 1.40561 1.41072 1.41210 1.42217 1.42680 1.43301 1.44087 1.44750 1.45256 1.45640 1.45977 1.46747 1.47709 1.47907 1.47949 1.48672 1.49023 1.49666 1.49831 1.50302 1.50752 1.51328 1.51569 1.51987 1.52089 1.52391 1.52723 1.53147 1.53805 1.53914 1.54221 1.54564 1.55057 1.55419 1.56021 1.56334 1.56880 1.57168 1.57413 1.57918 1.58134 1.58623 1.58890 1.59312 1.59712 1.60060 1.60256 1.60584 1.60940 1.61210 1.61484 1.62205 1.62833 1.63110 1.63585 1.63741 1.64246 1.65041 1.65223 1.65591 1.65941 1.66657 1.66820 1.67244 1.67384 1.67809 1.68639 1.68907 1.69280 1.69539 1.69835 1.70191 1.70881 1.71286 1.71590 1.71716 1.71910 1.72361 1.72497 1.73223 1.73340 1.73641 1.73849 1.74079 1.74654 1.75013 1.75357 1.75469 1.75675 1.76606 1.76902 1.77169 1.77549 1.77722 1.78013 1.78237 1.79046 1.79179 1.79234 1.79832 1.80070 1.80197 1.81072 1.81257 1.81435 1.81924 1.82110 1.82692 1.83299 1.84014 1.84492 1.84971 1.85346 1.86007 1.86178 1.87068 1.87377 1.88124 1.88332 1.89118 1.89670 1.90275 1.90486 1.90651 1.91029 1.91525 1.92325 1.92621 1.93494 1.94131 1.94397 1.95146 1.96066 1.96786 1.97143 1.98032 1.98295 1.98752 1.98877 1.99173 1.99537 2.00719 2.00949 2.01718 2.01757 2.02160 2.02759 2.03376 2.03737 2.04133 2.05077 2.05290 2.05763 2.06268 2.06480 2.06794 2.07132 2.08001 2.08413 2.08624 2.08868 2.09592 2.10698 2.10935 2.11348 2.11583 2.11956 2.12404 2.12624 2.13171 2.13656 2.13845 2.13998 2.14870 2.15420 2.15702 2.15997 2.16335 2.16499 2.16710 2.16979 2.17691 2.18011 2.18070 2.18264 2.18501 2.18896 2.19063 2.19556 2.19933 2.20124 2.20348 2.21000 2.21210 2.21534 2.21950 2.22084 2.22405 2.22828 2.23237 2.23853 2.23974 2.24073 2.24297 2.24832 2.25215 2.25665 2.25997 2.26221 2.26284 2.26741 2.27344 2.27734 2.28250 2.28430 2.29009 2.29245 2.29826 2.30329 2.30663 2.30922 2.31499 2.31943 2.32533 2.32825 2.33617 2.33775 2.34835 2.35087 2.35687 2.35822 2.36549 2.36950 2.37107 2.37693 2.38256 2.38748 2.39169 2.39774 2.40213 2.40520 2.41199 2.41878 2.42263 2.42682 2.43345 2.44068 2.44556 2.45305 2.45722 2.45953 2.46311 2.46989 2.47105 2.47907 2.48439 2.48919 2.49504 2.49955 2.50049 2.50939 2.51705 2.52558 2.53183 2.53563 2.54215 2.54275 2.55012 2.55756 2.56301 2.56641 2.56954 2.57342 2.57877 2.58139 2.58322 2.58555 2.59094 2.59537 2.59954 2.60350 2.60671 2.61047 2.61574 2.61914 2.62293 2.62565 2.62856 2.63326 2.63678 2.63721 2.63970 2.64652 2.64843 2.65404 2.65439 2.65632 2.66162 2.66378 2.66874 2.67093 2.67542 2.67862 2.67989 2.68193 2.68408 2.69292 2.69578 2.69915 2.70258 2.70730 2.70853 2.70996 2.71266 2.71775 2.71986 2.72509 2.72841 2.73179 2.73194 2.73723 2.73799 2.74038 2.74465 2.75279 2.75624 2.75839 2.76096 2.76481 2.76764 2.77099 2.77482 2.78142 2.78650 2.78987 2.79098 2.80190 2.80362 2.80740 2.80885 2.81214 2.81567 2.82134 2.82540 2.82700 2.82944 2.83125 2.83432 2.83507 2.84017 2.84541 2.84974 2.85290 2.85522 2.85964 2.86387 2.86435 2.86618 2.87119 2.88063 2.88138 2.88638 2.88817 2.89669 2.90154 2.90530 2.90593 2.91321 2.91588 2.92593 2.92913 2.93536 2.94429 2.94588 2.95123 2.95270 2.95605 2.95719 2.96529 2.96809 2.97587 2.97923 2.98367 2.98832 2.99304 2.99444 2.99757 2.99940 3.01053 3.01474 3.01543 3.01720 3.02027 3.02341 3.02903 3.03532 3.03861 3.04645 3.04835 3.05046 3.05452 3.06019 3.06312 3.06524 3.07015 3.07329 3.07572 3.08045 3.08241 3.08392 3.08848 3.09166 3.09306 3.10136 3.10285 3.10769 3.11208 3.11346 3.12304 3.12794 3.12821 3.13542 3.13734 3.14019 3.14201 3.14571 3.14715 3.15321 3.15477 3.15994 3.16417 3.16855 3.17040 3.17169 3.17584 3.17845 3.17967 3.18193 3.18310 3.18625 3.19020 3.19323 3.19497 3.19637 3.20212 3.20512 3.20986 3.21468 3.21855 3.22296 3.22781 3.23128 3.23610 3.24346 3.24674 3.25325 3.25437 3.25896 3.26575 3.26914 3.27051 3.27241 3.27824 3.28302 3.28483 3.29235 3.29474 3.29583 3.30065 3.30572 3.31011 3.31295 3.31746 3.31966 3.32272 3.32493 3.33065 3.33675 3.34021 3.34052 3.34747 3.35327 3.35428 3.35941 3.36214 3.36354 3.36867 3.37124 3.37960 3.38552 3.38738 3.39230 3.39804 3.39986 3.40382 3.40935 3.41031 3.41686 3.41808 3.42210 3.42409 3.42794 3.42994 3.44057 3.44096 3.44446 3.44704 3.45482 3.45809 3.45857 3.46378 3.46989 3.47517 3.47847 3.48266 3.48445 3.48616 3.48918 3.49044 3.49654 3.50351 3.50468 3.50793 3.51340 3.51548 3.52202 3.52563 3.53623 3.53627 3.54058 3.54104 3.54867 3.55533 3.55549 3.56653 3.56863 3.57125 3.57635 3.58137 3.58520 3.58677 3.59018 3.59185 3.59886 3.60547 3.60912 3.60936 3.61411 3.61959 3.62741 3.63344 3.63605 3.63911 3.64158 3.64560 3.65145 3.65718 3.65804 3.66583 3.67341 3.67761 3.68545 3.68830 3.69393 3.70640 3.71148 3.71559 3.72428 3.72978 3.73666 3.74206 3.74352 3.75780 3.77420 3.78273 3.78479 3.79214 3.79913 3.80960 3.81360 3.82172 3.82646 3.82814 3.83747 3.84352 3.85124 3.86008 3.86773 3.87343 3.87748 3.88326 3.89426 3.89619 3.90450 3.90760 3.90962 3.91303 3.92145 3.92964 3.93929 3.94707 3.95458 3.97014 3.98031 3.98391 3.99169 3.99731 4.00068 4.01322 4.02657 4.03011 4.04025 4.04766 4.05504 4.06046 4.06277 4.06892 4.07439 4.07886 4.08670 4.09377 4.10048 4.11354 4.12050 4.12580 4.13575 4.14060 4.14311 4.14958 4.15879 4.16000 4.16347 4.17340 4.17637 4.17824 4.18603 4.19348 4.20087 4.21248 4.21433 4.21838 4.22396 4.23125 4.23428 4.24240 4.24482 4.24949 4.25411 4.26524 4.26905 4.27179 4.27426 4.28043 4.28690 4.29016 4.29452 4.29608 4.30650 4.31320 4.31981 4.32636 4.32939 4.33529 4.34887 4.35674 4.36118 4.36266 4.36964 4.37451 4.38017 4.38225 4.39653 4.40339 4.40963 4.41945 4.43108 4.44108 4.46028 4.46951 4.47886 4.48734 4.48868 4.49813 4.50990 4.52828 4.53821 4.54375 4.55584 4.56410 4.56719 4.57621 4.58749 4.59023 4.60136 4.61537 4.62094 4.62731 4.63224 4.68377 4.70504 4.71369 4.72213 4.73143 4.74480 4.75298 4.76206 4.77765 4.79185 4.81400 4.82096 4.82718 4.84882 4.85113 4.85607 4.87102 4.88336 4.89385 4.90561 4.91881 4.93163 4.93919 4.94972 4.95605 4.96677 4.97091 4.97281 4.99352 5.00011 5.00823 5.02917 5.03479 5.04506 5.06780 5.08732 5.09596 5.11032 5.12600 5.13255 5.15048 5.17374 5.18078 5.18523 5.20242 5.20327 5.21128 5.21984 5.23140 5.24010 5.24583 5.25329 5.25586 5.26627 5.27592 5.30454 5.31458 5.31657 5.34056 5.34750 5.36206 5.38195 5.38340 5.40990 5.42874 5.44456 5.44855 5.45601 5.47404 5.48801 5.49365 5.51350 5.52848 5.53789 5.58253 5.59374 5.66978 5.67778 5.69435 5.72481 5.73307 5.74859 5.76743 5.77336 5.77850 5.80873 5.83326 5.87203 5.93837 6.01772 6.02954 6.17577 6.36203 6.42166 6.71233 6.73276 6.89860 9.44982 9.49471 9.56461 11.07767 11.09812 11.16125 11.17505 11.24605 11.26447 20.72617 22.16209 22.36304 22.40301 22.47166 22.48120 22.67337 22.69095 22.69790 22.71539 22.72228 22.72815 22.74878 22.79452 22.82200 22.83243 22.85210 22.90882 22.97313 22.97950 23.02532 23.04310 23.06195 23.09898 23.12496 23.17185 23.22219 23.24201 23.27025 23.46107 23.57824 24.13081 25.80550 25.91672 29.01535 32.85231 32.87996 33.00614 43.94624 96.68821 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 0.570513 -0.669156 -0.656883 0.542257 -0.660009 -0.193293 -0.187292 -0.208192 -0.455152 0.199483 0.207300 0.201639 -0.450180 0.199669 0.205983 0.199983 -0.071332 0.191718 -0.198220 0.193189 -0.119018 0.195246 -0.260576 0.218833 0.256994 -0.367529 0.238221 0.236106 -0.384600 0.247295 0.234697 0.291470 -0.244757 0.206015 -0.121923 0.197149 -0.206715 0.195602 -0.080161 0.168484 0.280883 -0.598051 0.266991 0.272098 0.031789 -0.358701 0.241352 -0.240100 0.183721 0.062852 -0.215709 0.179457 -0.169671 0.184101 -0.210550 0.179467 0.059259 -0.224381 0.179250 -0.231310 0.177457 0.036437 -0.204657 0.180633 -0.259962 0.227864 0.074058 0.032569 -0.00000 -5.3557 7.4702 -0.1449 9.1929 -227.3502 -204.9364 -298.0193 38.0546 -24.7168 4.8830 16.0851 38.4989 -54.5840 38.0546 -24.7168 4.8830 93.6232 60.7947 4.5786 -2.4764 134.8298 -46.6317 46.3021 2.7863 -13.9848 -11.9264 -19784.9517 -5784.9130 -2157.5588 700.7577 -747.4383 401.6427 57.4385 -98.2940 13.9839 -4716.0061 -4604.9663 -1632.9261 62.4584 -153.7315 6.4243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-09-17T00:00:00.000 0 Ru2a 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2851.8033826 RMSD=4.594e-09 Dipole=2.1070856,2.9390124,0.0569918 Quadrupole=11.9588829,28.6229781,-40.581861,-28.292691,-18.3763551,-3.6303785 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