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;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/1432515.1.llarga3d.q/Gau-58045.inp" -scrdir="/sgetmp/1432515.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_fac-2c/h_M062X_TZVP_Cl/Ru2c_M062X_TZVP_Cl_SM 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 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= 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 -0.0078739364 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 -2848.29814631230 -2844.15805170580 4.140094606504 -2851.13727660526 -6.979224899465 -2851.64915724250 -0.511880637234 -2851.78699543684 -0.137838194341 -2851.80737478827 -0.020379351432 -2851.80897437007 -0.001599581798 -2851.80943509882 -0.000460728756 -2851.80949996611 -0.000064867289 -2851.80950573224 -0.000005766127 -2851.80950684992 -0.000001117685 -2851.80950708175 -0.000000231823 -2851.80950713942 -0.000000057671 -2851.80950715963 -0.000000020211 -2851.80950717067 -0.000000011041 -2851.80950717482 -0.000000004153 -2851.80950717523 -0.000000000404 -2851.80950717529 -0.000000000067 -2851.80950717547 -0.000000000171 -2851.80950718 19 2.781472404691e+03 -1.775177238336e+04 6.581503827452e+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. PT44935.700S 2025-09-17T18:53:01.000 -102.55376 -102.54785 -90.02357 -19.60027 -14.80316 -14.80013 -14.79155 -10.60333 -10.60171 -10.58879 -10.58681 -10.58021 -10.57992 -10.56816 -10.56709 -10.56492 -10.56206 -10.56053 -10.56002 -10.55904 -10.55850 -10.55840 -10.55789 -10.55758 -10.55692 -10.55690 -10.55563 -10.55446 -10.55395 -10.54821 -10.54722 -10.54698 -10.54674 -10.54670 -10.54667 -10.54592 -10.54565 -10.54401 -9.71720 -9.71112 -8.36662 -7.43705 -7.43554 -7.43549 -7.43095 -7.42949 -7.42948 -6.28651 -6.28626 -6.28381 -3.15037 -1.96853 -1.96124 -1.95834 -1.13645 -1.09286 -1.07882 -1.05331 -1.00183 -0.95797 -0.93507 -0.91566 -0.91312 -0.90354 -0.90069 -0.89085 -0.88867 -0.86910 -0.84576 -0.83092 -0.82303 -0.81896 -0.81582 -0.81121 -0.80179 -0.78699 -0.74251 -0.73275 -0.72959 -0.71601 -0.71063 -0.70462 -0.70193 -0.69332 -0.69042 -0.66804 -0.62315 -0.61513 -0.60807 -0.59718 -0.58786 -0.58647 -0.57811 -0.57127 -0.56576 -0.55833 -0.55520 -0.54747 -0.54417 -0.53298 -0.52757 -0.52539 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0.22115 0.22192 0.22552 0.22834 0.23098 0.23319 0.23607 0.23799 0.24276 0.24409 0.24649 0.24886 0.24932 0.25499 0.25822 0.25902 0.26209 0.26307 0.26393 0.26848 0.27127 0.27351 0.27411 0.27678 0.27878 0.28048 0.28372 0.28612 0.28819 0.29060 0.29244 0.29505 0.29651 0.29770 0.29936 0.30117 0.30543 0.30770 0.31002 0.31383 0.31597 0.31653 0.31895 0.32013 0.32298 0.32531 0.32644 0.33084 0.33437 0.33766 0.33875 0.34253 0.34574 0.34931 0.34998 0.35243 0.35445 0.35550 0.36035 0.36187 0.36383 0.36452 0.36822 0.37152 0.37313 0.37742 0.37886 0.37953 0.38182 0.38476 0.38646 0.38892 0.39104 0.39383 0.39787 0.40256 0.40341 0.40542 0.40853 0.41016 0.41322 0.41545 0.41657 0.42328 0.42607 0.42885 0.43008 0.43318 0.43509 0.43771 0.43887 0.44429 0.44595 0.44771 0.44851 0.45024 0.45107 0.45255 0.45498 0.45539 0.45902 0.46280 0.46662 0.47125 0.47320 0.47359 0.47805 0.48086 0.48764 0.48874 0.49197 0.49405 0.49432 0.49918 0.50165 0.50183 0.50600 0.51300 0.51354 0.51399 0.51933 0.52156 0.52265 0.52618 0.52927 0.53022 0.53403 0.53607 0.53922 0.54114 0.54293 0.54501 0.54607 0.54853 0.55285 0.55503 0.55728 0.55840 0.56096 0.56435 0.56492 0.56836 0.57301 0.57755 0.57966 0.58008 0.58478 0.58898 0.59293 0.59685 0.60126 0.60585 0.61317 0.61486 0.61803 0.62074 0.62914 0.63685 0.63771 0.63963 0.64210 0.64617 0.64738 0.64866 0.65158 0.65551 0.65732 0.66166 0.66332 0.66494 0.66760 0.67128 0.67195 0.67600 0.67944 0.68671 0.68854 0.69281 0.69711 0.69983 0.70238 0.70336 0.70667 0.70958 0.71191 0.71608 0.71749 0.72206 0.72583 0.72796 0.72902 0.73214 0.73527 0.73758 0.73872 0.74150 0.74633 0.75063 0.75179 0.75356 0.75649 0.75905 0.76032 0.76315 0.76513 0.76888 0.77369 0.77657 0.77995 0.78356 0.78946 0.79220 0.79457 0.79571 0.79758 0.80018 0.80096 0.80432 0.81289 0.81476 0.81528 0.81941 0.82015 0.82580 0.82865 0.83038 0.83401 0.83460 0.84024 0.84380 0.84667 0.85102 0.85347 0.85557 0.85874 0.86554 0.86672 0.87108 0.87326 0.87517 0.87989 0.88030 0.88884 0.88997 0.89127 0.89726 0.89852 0.90308 0.90638 0.90954 0.91023 0.91537 0.91679 0.92194 0.92448 0.92865 0.93250 0.93889 0.94265 0.94782 0.95286 0.95597 0.95794 0.95994 0.96599 0.97050 0.97617 0.97805 0.98385 0.98844 0.99416 0.99707 1.00059 1.00509 1.00765 1.01161 1.01417 1.02022 1.02285 1.02733 1.03284 1.03664 1.03812 1.03962 1.04725 1.04904 1.05111 1.05533 1.06167 1.06532 1.06996 1.07330 1.07897 1.08352 1.08533 1.09244 1.09729 1.10428 1.10782 1.11180 1.11730 1.12715 1.13029 1.13270 1.14017 1.14647 1.14968 1.15032 1.15346 1.15699 1.16802 1.16899 1.17321 1.17633 1.17955 1.18123 1.18529 1.18705 1.19476 1.19777 1.20776 1.21073 1.21387 1.22273 1.22414 1.22902 1.23396 1.23596 1.24630 1.25340 1.25481 1.25970 1.26270 1.26747 1.26910 1.27169 1.27744 1.28516 1.28861 1.29336 1.29593 1.30155 1.30215 1.30780 1.31571 1.32317 1.32584 1.33088 1.33463 1.34106 1.34436 1.34687 1.35073 1.35249 1.35515 1.36168 1.36965 1.37434 1.37696 1.37941 1.38445 1.38943 1.39452 1.39956 1.40198 1.40532 1.41263 1.41384 1.42526 1.43025 1.43542 1.44151 1.44611 1.44808 1.45216 1.45604 1.47332 1.47549 1.47883 1.48088 1.48549 1.48988 1.49148 1.49491 1.49788 1.50645 1.50899 1.51021 1.51358 1.51662 1.52275 1.52312 1.53044 1.53252 1.53601 1.53616 1.54290 1.54821 1.54933 1.55668 1.56000 1.56341 1.56659 1.57031 1.57462 1.57936 1.57986 1.58732 1.59246 1.59619 1.60017 1.60167 1.60209 1.60614 1.60778 1.61538 1.62279 1.62418 1.62958 1.63168 1.63773 1.64389 1.64537 1.64933 1.64968 1.66160 1.66493 1.66558 1.67217 1.67663 1.67725 1.68482 1.69585 1.69912 1.70275 1.70433 1.70690 1.70850 1.71133 1.71770 1.71935 1.72133 1.72311 1.72536 1.73232 1.73383 1.73885 1.74082 1.74249 1.74496 1.74725 1.75430 1.75666 1.76150 1.76394 1.76678 1.77102 1.77882 1.78162 1.78438 1.78636 1.78966 1.79168 1.79353 1.79890 1.79968 1.80643 1.80967 1.81460 1.81776 1.82458 1.82725 1.83474 1.83881 1.84155 1.84826 1.85064 1.85307 1.86229 1.87266 1.87455 1.88917 1.89526 1.89643 1.90252 1.90527 1.91312 1.91384 1.91993 1.92341 1.93224 1.93401 1.93880 1.94302 1.94972 1.95803 1.95971 1.96457 1.97311 1.97774 1.97899 1.98372 1.98840 1.99044 1.99508 2.00487 2.00699 2.01082 2.01563 2.02071 2.02694 2.03252 2.03501 2.03791 2.04548 2.04610 2.05357 2.05584 2.06099 2.06449 2.06618 2.07146 2.07945 2.08587 2.08923 2.09194 2.09713 2.10074 2.10470 2.11016 2.11461 2.11759 2.12242 2.12499 2.13064 2.13591 2.13698 2.14272 2.14866 2.15112 2.15429 2.15792 2.15952 2.16345 2.16485 2.17071 2.17427 2.17622 2.17795 2.17900 2.18524 2.19253 2.19336 2.19605 2.19668 2.19888 2.20656 2.20973 2.21236 2.21690 2.21738 2.22275 2.22535 2.22649 2.23054 2.23609 2.23997 2.24124 2.24405 2.24863 2.25487 2.25962 2.26019 2.26273 2.26625 2.26978 2.27426 2.27860 2.27936 2.28200 2.28431 2.28671 2.29289 2.29935 2.30205 2.30944 2.31113 2.31998 2.32284 2.32712 2.32962 2.33664 2.34185 2.34487 2.35050 2.35414 2.36972 2.37500 2.38436 2.38627 2.38695 2.39277 2.39625 2.39789 2.41152 2.41513 2.41958 2.42847 2.43441 2.43596 2.44120 2.44621 2.44953 2.45331 2.45760 2.46561 2.46733 2.47257 2.47746 2.48267 2.48393 2.48832 2.48915 2.49689 2.49983 2.51001 2.51699 2.51792 2.51937 2.52893 2.53647 2.54476 2.54882 2.55417 2.55516 2.56036 2.56549 2.56758 2.56837 2.57615 2.58430 2.58483 2.58899 2.59294 2.59421 2.59860 2.60163 2.60637 2.61091 2.61601 2.61690 2.62298 2.62316 2.62845 2.63006 2.63112 2.63622 2.64174 2.64742 2.65141 2.65661 2.65941 2.66219 2.66440 2.66741 2.66869 2.67638 2.68157 2.68312 2.68732 2.69151 2.69534 2.69658 2.69954 2.70377 2.70678 2.71087 2.71259 2.71752 2.72082 2.72245 2.72558 2.72654 2.73175 2.73557 2.73727 2.74041 2.74351 2.74560 2.74954 2.75148 2.75737 2.76261 2.76723 2.76793 2.77453 2.77641 2.78218 2.78635 2.79044 2.79397 2.79656 2.79929 2.80116 2.80216 2.80744 2.80989 2.81874 2.82144 2.82279 2.82551 2.82834 2.83009 2.83404 2.83748 2.84144 2.84389 2.84756 2.85180 2.85653 2.86011 2.86393 2.86863 2.87488 2.87932 2.88205 2.88489 2.88682 2.88982 2.89880 2.90046 2.90329 2.90730 2.91643 2.91813 2.92548 2.92691 2.93059 2.94218 2.94383 2.94876 2.95300 2.95448 2.96195 2.96660 2.96886 2.97223 2.97481 2.98468 2.98643 2.99079 2.99651 2.99899 3.00392 3.00646 3.01675 3.02083 3.02194 3.02813 3.03356 3.03531 3.03662 3.04194 3.04706 3.04985 3.05756 3.05967 3.06259 3.06622 3.06985 3.07305 3.07811 3.07990 3.08236 3.08562 3.09122 3.09309 3.09768 3.10483 3.10628 3.11059 3.11607 3.11866 3.12552 3.13038 3.13454 3.13999 3.14284 3.14690 3.14854 3.15092 3.15660 3.16028 3.16237 3.16480 3.16745 3.16799 3.17172 3.17816 3.17976 3.18335 3.18585 3.18774 3.19205 3.19527 3.19866 3.19944 3.20475 3.20924 3.20995 3.21243 3.21543 3.21923 3.22514 3.23161 3.23266 3.23737 3.24335 3.24521 3.25194 3.25414 3.25833 3.26503 3.26913 3.27257 3.27492 3.28188 3.28333 3.28504 3.28668 3.29318 3.29731 3.29884 3.30269 3.30597 3.30846 3.31220 3.31766 3.32577 3.32757 3.32978 3.33091 3.33445 3.33899 3.35090 3.35313 3.35500 3.35773 3.35886 3.36266 3.37292 3.37748 3.37901 3.38121 3.38296 3.38591 3.39622 3.39757 3.40038 3.40350 3.40829 3.41132 3.41346 3.41684 3.42299 3.42828 3.43024 3.43218 3.43258 3.44045 3.44289 3.44961 3.45219 3.45739 3.45931 3.46172 3.46352 3.46930 3.47164 3.47434 3.48171 3.48326 3.48549 3.48834 3.49403 3.50294 3.50339 3.50735 3.51239 3.51490 3.52102 3.52365 3.52750 3.52953 3.53670 3.53977 3.54429 3.55192 3.55582 3.56293 3.56649 3.57029 3.57429 3.57567 3.58033 3.58548 3.59007 3.59710 3.60019 3.60577 3.60590 3.60827 3.61205 3.62032 3.62331 3.62955 3.63426 3.63734 3.64222 3.64547 3.64936 3.65399 3.66254 3.66507 3.66820 3.67831 3.68385 3.68981 3.69981 3.70457 3.70922 3.71483 3.72480 3.73398 3.73690 3.74190 3.74802 3.76463 3.76654 3.77256 3.77596 3.78273 3.80079 3.80516 3.81290 3.81428 3.82145 3.84035 3.84291 3.85233 3.85274 3.85785 3.86570 3.87127 3.88043 3.88880 3.89193 3.89469 3.90341 3.91130 3.91738 3.92634 3.92993 3.93740 3.94850 3.95670 3.95996 3.96710 3.97956 3.98857 3.99124 4.00622 4.00676 4.01960 4.02940 4.03228 4.03418 4.04284 4.04737 4.05873 4.06571 4.06701 4.07220 4.07748 4.08753 4.09361 4.10024 4.10741 4.10945 4.11382 4.12527 4.13850 4.14079 4.14596 4.15396 4.15821 4.16096 4.16393 4.17298 4.18109 4.19119 4.19559 4.20566 4.20788 4.21513 4.21774 4.22566 4.23164 4.23665 4.24059 4.24985 4.25269 4.25651 4.26384 4.26750 4.26897 4.27408 4.28072 4.28960 4.29712 4.29738 4.30486 4.30585 4.31631 4.32248 4.32444 4.33171 4.33861 4.34457 4.35606 4.36130 4.36755 4.37279 4.37808 4.37954 4.38393 4.39729 4.40946 4.41620 4.43171 4.43552 4.44283 4.45204 4.46363 4.47668 4.47917 4.48681 4.49902 4.50348 4.52339 4.53250 4.54322 4.55544 4.56091 4.57010 4.57594 4.58838 4.60075 4.60132 4.62068 4.62568 4.62943 4.64376 4.67041 4.69071 4.70114 4.71930 4.72835 4.73174 4.73697 4.75157 4.77904 4.79750 4.81201 4.82091 4.82758 4.84705 4.85022 4.85220 4.85830 4.87706 4.88568 4.89659 4.91649 4.93394 4.94388 4.94568 4.95231 4.95556 4.97874 4.99132 4.99342 5.00289 5.00698 5.03319 5.04051 5.05334 5.06338 5.08398 5.09981 5.10634 5.11177 5.11990 5.16459 5.16690 5.17928 5.18985 5.19648 5.20807 5.20831 5.21444 5.23643 5.24142 5.24766 5.25717 5.26440 5.27075 5.28336 5.29491 5.30486 5.31358 5.32073 5.35388 5.37177 5.37529 5.40038 5.41295 5.42664 5.43323 5.44570 5.46231 5.46586 5.48249 5.50784 5.52123 5.54302 5.54514 5.56442 5.58897 5.63717 5.66705 5.69714 5.73313 5.74296 5.76363 5.77850 5.78268 5.82994 5.83067 5.85530 5.88995 5.96558 6.02106 6.04118 6.17334 6.41718 6.44316 6.70686 6.75058 7.00421 9.45524 9.53281 9.58168 11.05831 11.10481 11.12774 11.14659 11.22041 11.27510 20.71569 22.14933 22.34995 22.42781 22.45821 22.49722 22.66091 22.68300 22.69048 22.70248 22.71486 22.73181 22.73346 22.79332 22.82159 22.82723 22.83037 22.90034 22.96772 22.97479 23.01423 23.04577 23.06147 23.10099 23.12240 23.17670 23.21598 23.25422 23.27392 23.45863 23.57497 24.12702 25.72394 25.86606 29.07899 32.81230 32.91351 32.92872 44.02265 96.71221 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 0.543226 -0.706868 -0.689924 0.550988 -0.659001 -0.236469 -0.065309 -0.193308 -0.455408 0.203260 0.204116 0.201901 -0.447458 0.197707 0.201518 0.205237 -0.087411 0.227359 -0.171741 0.195523 -0.133338 0.197686 -0.216345 0.197416 0.224577 -0.346691 0.225910 0.229298 -0.374171 0.246917 0.225875 0.216056 -0.223810 0.197580 -0.126970 0.196649 -0.188732 0.194771 -0.060122 0.208861 -0.590491 0.242980 0.267481 0.233167 0.048525 -0.324322 0.208094 -0.229296 0.180176 0.046130 -0.216691 0.179668 -0.170153 0.183914 -0.211237 0.179436 0.060091 -0.225909 0.179102 -0.232004 0.177709 0.044102 -0.204490 0.181102 -0.212657 0.206652 0.053863 0.035705 -0.00000 -5.8642 6.6408 13.4773 16.1285 -273.4110 -217.7320 -260.1107 5.1495 29.1028 0.3078 -22.9931 32.6859 -9.6928 5.1495 29.1028 0.3078 -171.6633 35.6195 152.2422 106.8793 102.6126 187.1223 64.5067 -23.5310 -5.9774 66.0394 -20203.1087 -4922.2001 -3831.5264 268.9168 -106.9166 27.4515 99.7289 344.0593 83.6961 -3936.0863 -4435.9306 -1592.3737 -163.6964 30.5076 -81.4155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-2851.8095072 RMSD=3.196e-09 Dipole=-2.3071404,2.6127105,5.3023827 Quadrupole=-17.0948185,24.3011708,-7.2063524,3.82855,21.6372438,0.2288052 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