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;47;49;50;52;54;55;57;59;61;62;64;66;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;46;48;51;53;56;58;60;63;65/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2402,.0498,-.4121;1.4808,1.6258,-2.1343;2.6631,-1.7177,-2.0617;4.3678,.7611,-.6428;4.974,1.5288,.5212;2.631,-1.255,1.1285;.2535,-.779,-.0286;1.5541,1.5181,.8762;4.6918,1.7398,-2.1306;5.7669,1.9631,-2.1423;4.0838,2.6467,-2.047;4.3606,1.1626,-3.0028;5.5273,-.601,-.9591;6.5312,-.1576,-.9921;5.2377,-1.1055,-1.8882;5.4371,-1.3023,-.1217;3.6652,-1.1751,1.9903;4.3447,-.3316,1.8429;3.8442,-2.0957,3.0187;4.7029,-1.9932,3.684;2.9146,-3.1242,3.181;3.0282,-3.8627,3.9773;1.8189,-3.1744,2.3165;1.0485,-3.9397,2.4266;1.7011,-2.2291,1.2998;.5429,-2.1884,.3415;.8336,-2.7059,-.5841;-.3396,-2.6869,.7755;-.2837,-.0425,1.1444;-1.3815,-.0332,1.1445;.0185,-.5885,2.0515;.2717,1.3478,1.2764;-.4577,2.3812,1.858;-1.5006,2.2124,2.1307;.1595,3.6158,2.0734;-.395,4.4422,2.5231;1.4948,3.7656,1.704;2.0288,4.7036,1.8629;2.1587,2.6982,1.1028;3.2069,2.7585,.8065;-.6187,-.688,-1.249;-.1159,-1.2977,-2.01;-.5439,.3431,-1.6038;-2.0448,-1.1302,-1.0421;-2.3687,-2.4906,-1.1518;-1.5864,-3.1953,-1.4429;-3.6569,-2.9614,-.9168;-3.8777,-4.0273,-1.0133;-4.6878,-2.0773,-.5586;-6.0253,-2.5317,-.2916;-6.2331,-3.6017,-.3715;-7.0143,-1.6592,.0527;-8.0263,-2.0194,.2537;-6.7581,-.2485,.1583;-7.7627,.6694,.512;-8.7708,.2994,.7148;-7.4851,2.0337,.6024;-8.2796,2.7317,.8766;-6.201,2.5128,.3422;-5.9885,3.5827,.4094;-5.1646,1.632,-.0133;-3.8325,2.0872,-.298;-3.6261,3.1593,-.2482;-2.8374,1.2188,-.6382;-1.8458,1.613,-.8596;-3.0702,-.2026,-.7214;-4.3967,-.6808,-.464;-5.4374,.2325,-.1075; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432514.1.llarga3d.q/Gau-63768.inp" -scrdir="/sgetmp/1432514.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/trans_fac-2b/h_M062X_TZVP_Cl/Ru2b_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 Ru2b 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 1 12 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 12 101.9037000 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 0 3 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 1 1 0 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 47 49 50 52 54 55 57 59 61 62 64 66 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 42 43 46 48 51 53 56 58 60 63 65 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 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 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 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 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 -0.0077141604 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;47;49;50;52;54;55;57;59;61;62;64;66;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;46;48;51;53;56;58;60;63;65/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2402,.0498,-.4121;1.4807,1.6258,-2.1343;2.6631,-1.7177,-2.0617;4.3678,.7611,-.6428;4.974,1.5288,.5212;2.631,-1.255,1.1285;.2535,-.779,-.0286;1.5541,1.5181,.8762;4.6918,1.7398,-2.1306;5.7669,1.9631,-2.1423;4.0838,2.6467,-2.047;4.3606,1.1626,-3.0028;5.5273,-.601,-.9591;6.5312,-.1576,-.9921;5.2377,-1.1054,-1.8882;5.4371,-1.3023,-.1217;3.6652,-1.1751,1.9903;4.3447,-.3315,1.8429;3.8442,-2.0957,3.0187;4.7029,-1.9932,3.684;2.9145,-3.1242,3.181;3.0282,-3.8627,3.9773;1.8189,-3.1744,2.3164;1.0485,-3.9397,2.4266;1.7011,-2.2291,1.2998;.5429,-2.1884,.3415;.8336,-2.7059,-.5841;-.3396,-2.6869,.7755;-.2837,-.0426,1.1444;-1.3815,-.0332,1.1445;.0185,-.5885,2.0515;.2717,1.3478,1.2764;-.4577,2.3812,1.858;-1.5006,2.2124,2.1307;.1595,3.6158,2.0734;-.395,4.4422,2.5231;1.4948,3.7656,1.704;2.0288,4.7036,1.8629;2.1587,2.6982,1.1028;3.2069,2.7585,.8065;-.6187,-.688,-1.249;-.1159,-1.2977,-2.01;-.5439,.3431,-1.6038;-2.0448,-1.1302,-1.0421;-2.3687,-2.4906,-1.1518;-1.5864,-3.1953,-1.4429;-3.6569,-2.9614,-.9168;-3.8777,-4.0273,-1.0134;-4.6878,-2.0773,-.5586;-6.0253,-2.5317,-.2916;-6.2331,-3.6017,-.3715;-7.0143,-1.6592,.0527;-8.0263,-2.0194,.2537;-6.7581,-.2485,.1583;-7.7627,.6694,.512;-8.7709,.2994,.7148;-7.4851,2.0337,.6024;-8.2796,2.7318,.8766;-6.201,2.5128,.3422;-5.9884,3.5827,.4094;-5.1646,1.632,-.0133;-3.8325,2.0872,-.298;-3.6261,3.1593,-.2483;-2.8374,1.2188,-.6382;-1.8458,1.613,-.8596;-3.0702,-.2026,-.7214;-4.3967,-.6808,-.464;-5.4374,.2325,-.1075; 0.1556914 0.0495398 0.0454225 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 -2848.07733777391 -2848.79943732574 -0.722099551835 -2850.33261146066 -1.533174134915 -2838.62093939383 11.711672066833 -2851.23163016206 -12.610690768235 -2851.76311399861 -0.531483836547 -2851.78637990417 -0.023265905560 -2851.80600357854 -0.019623674372 -2851.80693190814 -0.000928329600 -2851.80712787782 -0.000195969678 -2851.80718048795 -0.000052610130 -2851.80718772785 -0.000007239902 -2851.80718880331 -0.000001075457 -2851.80718907083 -0.000000267526 -2851.80718914209 -0.000000071261 -2851.80718915861 -0.000000016513 -2851.80718916189 -0.000000003283 -2851.80718916241 -0.000000000524 -2851.80718916186 0.000000000558 -2851.80718916179 0.000000000069 -2851.80718916 20 2.781452054583e+03 -1.770867321384e+04 6.560039132698e+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. PT40896.300S 2025-09-17T18:34:04.000 -102.55151 -102.54667 -90.02608 -19.60075 -14.80282 -14.79736 -14.79666 -10.60275 -10.60055 -10.59182 -10.58580 -10.58030 -10.57707 -10.56839 -10.56582 -10.56521 -10.56228 -10.56095 -10.56003 -10.55966 -10.55881 -10.55830 -10.55822 -10.55786 -10.55708 -10.55633 -10.55479 -10.55455 -10.55433 -10.54890 -10.54842 -10.54756 -10.54748 -10.54744 -10.54729 -10.54722 -10.54650 -10.54607 -9.71489 -9.71021 -8.36879 -7.43473 -7.43325 -7.43320 -7.43000 -7.42858 -7.42850 -6.28869 -6.28847 -6.28607 -3.15324 -1.97060 -1.96411 -1.96186 -1.13755 -1.09205 -1.07960 -1.05134 -1.00263 -0.95867 -0.93605 -0.91592 -0.91310 -0.90380 -0.90120 -0.89109 -0.88691 -0.86970 -0.84681 -0.83185 -0.82221 -0.82031 -0.81593 -0.80786 -0.80001 -0.78896 -0.74225 -0.73248 -0.73007 -0.71605 -0.71127 -0.70534 -0.70210 -0.69498 -0.69161 -0.66598 -0.62355 -0.61653 -0.60699 -0.59565 -0.58847 -0.58725 -0.57947 -0.57457 -0.56423 -0.55745 -0.55492 -0.54746 -0.54604 -0.53662 -0.52976 -0.52605 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0.22300 0.22554 0.22890 0.23021 0.23382 0.23734 0.23796 0.24204 0.24763 0.24824 0.25082 0.25480 0.25638 0.25941 0.26285 0.26348 0.26848 0.26925 0.27144 0.27326 0.27521 0.27792 0.28197 0.28373 0.28654 0.28814 0.28861 0.29155 0.29503 0.29651 0.29743 0.29952 0.30010 0.30309 0.30619 0.30807 0.30953 0.31264 0.31412 0.31571 0.31829 0.32008 0.32396 0.32522 0.32571 0.33026 0.33089 0.33400 0.33458 0.33650 0.34231 0.34486 0.34593 0.34976 0.35359 0.35464 0.35750 0.35915 0.35990 0.36279 0.36545 0.36916 0.36962 0.37157 0.37572 0.37767 0.38146 0.38442 0.38595 0.38659 0.39041 0.39624 0.39781 0.39946 0.40415 0.40563 0.40656 0.40918 0.41147 0.41591 0.41774 0.42128 0.42478 0.43107 0.43267 0.43411 0.43719 0.43951 0.44016 0.44206 0.44388 0.44618 0.44719 0.45036 0.45064 0.45448 0.45649 0.45704 0.45786 0.46037 0.46519 0.46744 0.46933 0.47200 0.47648 0.47807 0.48167 0.48309 0.49051 0.49146 0.49453 0.49825 0.50042 0.50062 0.50219 0.50594 0.51061 0.51403 0.51599 0.51622 0.52258 0.52369 0.52508 0.52691 0.52872 0.53209 0.53474 0.53559 0.53839 0.54182 0.54601 0.54806 0.54816 0.55202 0.55306 0.55763 0.56448 0.56590 0.56816 0.57122 0.57287 0.57504 0.57787 0.57940 0.58276 0.58493 0.59183 0.59293 0.59756 0.59896 0.60535 0.60936 0.61228 0.61602 0.62251 0.62463 0.62553 0.63087 0.63282 0.63512 0.63958 0.64271 0.64734 0.64869 0.65123 0.65456 0.65638 0.66084 0.66258 0.66799 0.67087 0.67478 0.67636 0.68050 0.68496 0.68670 0.69131 0.69219 0.69547 0.69674 0.70151 0.70304 0.71008 0.71118 0.71289 0.71572 0.72038 0.72240 0.72398 0.72704 0.72986 0.73332 0.73533 0.73726 0.73990 0.74147 0.74479 0.75132 0.75528 0.75759 0.75802 0.76332 0.76459 0.76611 0.77002 0.77165 0.77827 0.78428 0.78795 0.78999 0.79221 0.79270 0.79475 0.79750 0.79906 0.80262 0.80792 0.81047 0.81233 0.81406 0.81551 0.81907 0.82339 0.82848 0.83354 0.83584 0.83965 0.84039 0.84458 0.84571 0.85066 0.85244 0.85605 0.86008 0.86040 0.86652 0.86774 0.86915 0.87431 0.87769 0.88067 0.88503 0.88807 0.89282 0.89365 0.89737 0.89852 0.90018 0.90438 0.90805 0.91454 0.92068 0.92097 0.92763 0.93043 0.93278 0.93425 0.94259 0.94568 0.94968 0.95345 0.95739 0.96081 0.96701 0.97002 0.97484 0.97716 0.98019 0.98234 0.98787 0.99563 1.00080 1.00349 1.00624 1.01034 1.01667 1.01958 1.02367 1.03023 1.03254 1.03506 1.04217 1.04392 1.04930 1.05555 1.06274 1.06303 1.06805 1.07092 1.07669 1.08020 1.08163 1.08734 1.09150 1.09730 1.09972 1.10376 1.10800 1.11171 1.11815 1.12138 1.12702 1.13208 1.13407 1.13472 1.14071 1.14559 1.14761 1.15413 1.15438 1.16011 1.16746 1.17207 1.17655 1.17749 1.18078 1.18629 1.19181 1.19541 1.20126 1.20543 1.20779 1.21971 1.22460 1.23002 1.23184 1.23824 1.24490 1.24671 1.25089 1.25880 1.26308 1.26598 1.27767 1.28176 1.28514 1.28704 1.29088 1.29321 1.29602 1.29954 1.30476 1.31122 1.31201 1.31700 1.31979 1.32791 1.33120 1.33466 1.33831 1.33974 1.34799 1.34908 1.35738 1.36535 1.36631 1.36933 1.37337 1.37745 1.38228 1.38571 1.39468 1.39713 1.40069 1.40926 1.41276 1.41514 1.42689 1.43032 1.43339 1.43930 1.44148 1.45017 1.45506 1.46242 1.47066 1.47294 1.47906 1.48277 1.48522 1.49114 1.49210 1.49923 1.49997 1.50396 1.50815 1.51090 1.51726 1.51775 1.51973 1.52447 1.52801 1.53208 1.53533 1.54233 1.54567 1.54797 1.55262 1.55729 1.56191 1.56732 1.57124 1.57634 1.57688 1.58098 1.58277 1.58511 1.59172 1.59590 1.59812 1.60325 1.60672 1.60725 1.61041 1.61661 1.62296 1.62523 1.62697 1.63152 1.63658 1.63864 1.64040 1.64625 1.64780 1.65467 1.66504 1.67050 1.67379 1.67437 1.67702 1.68068 1.68572 1.68673 1.69367 1.69875 1.70378 1.70648 1.71223 1.71401 1.71603 1.72083 1.72166 1.72881 1.73183 1.73329 1.73697 1.73853 1.74121 1.74742 1.74881 1.75187 1.75499 1.75978 1.76258 1.76796 1.77288 1.77574 1.77718 1.78061 1.78428 1.78530 1.78891 1.78938 1.79694 1.80187 1.80691 1.81309 1.81500 1.81803 1.82137 1.82678 1.82811 1.83161 1.83973 1.84366 1.85122 1.85693 1.85906 1.86704 1.87020 1.87843 1.87923 1.88998 1.89323 1.90019 1.90310 1.90495 1.91133 1.91451 1.91837 1.92417 1.93017 1.93544 1.94210 1.94742 1.95079 1.96484 1.97074 1.97241 1.98023 1.98390 1.98526 1.99466 1.99501 1.99821 2.00436 2.00589 2.01474 2.02120 2.02440 2.02768 2.03421 2.03783 2.04142 2.05209 2.05480 2.05631 2.06024 2.06609 2.06679 2.07357 2.07802 2.08668 2.09107 2.09602 2.09969 2.10029 2.10799 2.11298 2.11683 2.12129 2.12355 2.12780 2.12894 2.13324 2.14162 2.14330 2.14474 2.14719 2.15510 2.15674 2.16261 2.16696 2.16760 2.17263 2.17784 2.18208 2.18354 2.18588 2.18891 2.19157 2.19553 2.19795 2.20185 2.20403 2.20992 2.21024 2.21502 2.22068 2.22294 2.22500 2.23048 2.23253 2.23335 2.23925 2.24181 2.24685 2.24864 2.25036 2.25525 2.26008 2.26299 2.26407 2.26527 2.26713 2.27560 2.27695 2.27887 2.28707 2.29118 2.29654 2.30207 2.30459 2.30910 2.31311 2.31902 2.32082 2.32802 2.32986 2.33127 2.33738 2.33990 2.34735 2.35145 2.35996 2.36196 2.37007 2.37333 2.37460 2.38265 2.39125 2.39408 2.39915 2.40192 2.40865 2.41130 2.41577 2.41811 2.42889 2.43183 2.43536 2.44559 2.45230 2.45720 2.46107 2.46451 2.46491 2.47216 2.47560 2.48044 2.48099 2.48665 2.49366 2.49733 2.50602 2.51193 2.51537 2.52234 2.53912 2.54466 2.54837 2.54990 2.55156 2.56085 2.56326 2.56700 2.56905 2.57647 2.57859 2.58350 2.58658 2.58954 2.59105 2.59564 2.59841 2.60085 2.60444 2.60555 2.60925 2.61236 2.61736 2.62067 2.62492 2.62944 2.63288 2.63839 2.64164 2.64469 2.64656 2.64948 2.65473 2.65853 2.66098 2.66476 2.67134 2.67775 2.68192 2.68479 2.68658 2.69099 2.69659 2.69742 2.70169 2.70583 2.70637 2.71055 2.71322 2.71416 2.72090 2.72174 2.72946 2.73248 2.73349 2.73675 2.73949 2.74242 2.74505 2.74651 2.75185 2.75972 2.76171 2.76243 2.76633 2.76955 2.77223 2.78272 2.78504 2.78572 2.79062 2.79513 2.79736 2.80134 2.80434 2.80595 2.80920 2.81391 2.81731 2.82086 2.82306 2.82684 2.82901 2.83260 2.84101 2.84140 2.84448 2.84604 2.85051 2.85316 2.85534 2.86106 2.86728 2.87029 2.87400 2.87939 2.88052 2.89235 2.89493 2.90116 2.90294 2.91024 2.91134 2.91725 2.91809 2.92077 2.92670 2.92925 2.93139 2.94182 2.94526 2.94707 2.94892 2.95467 2.96158 2.96381 2.96712 2.97044 2.97928 2.98376 2.98576 2.99045 2.99420 2.99779 3.00048 3.00252 3.01160 3.01258 3.02041 3.02357 3.03049 3.03199 3.03371 3.03981 3.04361 3.04829 3.05009 3.05606 3.06161 3.06329 3.06649 3.07409 3.07918 3.07944 3.08429 3.08639 3.09091 3.09484 3.09864 3.10213 3.10757 3.10873 3.10981 3.11626 3.12711 3.12888 3.13154 3.13676 3.13766 3.14251 3.14297 3.14961 3.15379 3.15522 3.16076 3.16447 3.16580 3.16744 3.16983 3.17273 3.17461 3.17812 3.17927 3.18185 3.18530 3.18740 3.19185 3.19490 3.20128 3.20475 3.20969 3.21326 3.21442 3.21734 3.22237 3.22770 3.23035 3.23794 3.24371 3.24550 3.24805 3.25518 3.25560 3.26189 3.26449 3.26892 3.27310 3.27823 3.28289 3.28635 3.28908 3.29099 3.29235 3.29713 3.30066 3.30760 3.31087 3.31408 3.31758 3.31964 3.32414 3.32879 3.33249 3.33382 3.33611 3.33977 3.34235 3.34683 3.35571 3.35980 3.36232 3.36488 3.36700 3.37246 3.37273 3.38529 3.38769 3.39466 3.39750 3.40010 3.40432 3.40531 3.40944 3.40980 3.41622 3.42044 3.42278 3.42419 3.42954 3.43509 3.43819 3.44167 3.44911 3.45234 3.45435 3.45664 3.45934 3.46288 3.46713 3.47043 3.47598 3.47759 3.48413 3.49071 3.49368 3.49738 3.49850 3.50266 3.50676 3.51689 3.51878 3.52269 3.52905 3.53152 3.53295 3.53770 3.54493 3.54748 3.54823 3.54952 3.55410 3.55804 3.57001 3.57249 3.57756 3.58210 3.58531 3.58919 3.59350 3.59494 3.59995 3.60463 3.61062 3.61440 3.61759 3.61967 3.62847 3.63326 3.63936 3.64380 3.64857 3.65141 3.65441 3.66010 3.66740 3.66796 3.67768 3.68572 3.68937 3.69783 3.70910 3.71351 3.72194 3.72658 3.73068 3.73701 3.74238 3.75017 3.75460 3.76085 3.77115 3.77897 3.78538 3.79261 3.80895 3.81924 3.82206 3.83434 3.83468 3.84083 3.85078 3.85809 3.85909 3.86018 3.87194 3.87862 3.88318 3.88994 3.89578 3.90213 3.90745 3.91140 3.92622 3.92989 3.93467 3.94323 3.95179 3.96135 3.97264 3.97465 3.98568 3.98899 3.99127 4.00882 4.01581 4.02119 4.02985 4.03950 4.04479 4.04957 4.05461 4.06491 4.06723 4.07438 4.07584 4.07918 4.08989 4.09521 4.10344 4.10605 4.11621 4.12682 4.13439 4.14184 4.14355 4.15507 4.15590 4.16249 4.16801 4.17062 4.18276 4.18658 4.19073 4.19645 4.21284 4.21842 4.22060 4.22812 4.23326 4.23672 4.24113 4.24300 4.24674 4.25468 4.26700 4.26912 4.26969 4.27586 4.28351 4.28767 4.28899 4.29511 4.29726 4.30249 4.30968 4.31910 4.32601 4.33417 4.34289 4.34658 4.35373 4.35777 4.36721 4.37080 4.37483 4.38269 4.38754 4.39442 4.40602 4.41285 4.41773 4.42747 4.43235 4.44276 4.46190 4.47132 4.48885 4.49176 4.49836 4.50296 4.52352 4.53435 4.53746 4.55708 4.56849 4.57096 4.57646 4.57832 4.59262 4.59380 4.62307 4.62685 4.63184 4.64612 4.67874 4.69751 4.71158 4.72123 4.72989 4.74454 4.75004 4.77383 4.77889 4.78359 4.80674 4.82290 4.83678 4.84617 4.85188 4.85412 4.85944 4.87836 4.89211 4.89864 4.91876 4.92979 4.93588 4.94244 4.94832 4.95834 4.97167 4.99162 5.00708 5.01162 5.02790 5.03910 5.04240 5.04897 5.06278 5.09280 5.09497 5.10931 5.13116 5.13869 5.16472 5.17265 5.17910 5.18208 5.19935 5.20628 5.21039 5.23022 5.23289 5.23801 5.24121 5.25190 5.25467 5.26480 5.27103 5.28743 5.30936 5.31659 5.32078 5.35745 5.36387 5.38652 5.39026 5.40933 5.42730 5.43662 5.44696 5.45980 5.47119 5.47890 5.49267 5.49517 5.52082 5.54331 5.57580 5.59215 5.66055 5.68260 5.69852 5.73010 5.74934 5.75855 5.77736 5.78632 5.80718 5.81571 5.83556 5.85532 5.97768 6.01160 6.05071 6.17427 6.35191 6.46223 6.71748 6.72381 6.90146 9.47641 9.52277 9.56298 11.02643 11.12429 11.17216 11.17681 11.23876 11.28064 20.72878 22.14896 22.36376 22.40641 22.46053 22.48810 22.66812 22.68293 22.69385 22.70058 22.72071 22.72318 22.75006 22.79794 22.81482 22.82768 22.87027 22.90332 22.97180 22.97256 23.01737 23.02935 23.06082 23.09990 23.12358 23.17247 23.23555 23.24056 23.27317 23.46098 23.57799 24.13084 25.75248 25.88288 29.06270 32.82676 32.91461 32.98833 43.94035 96.70399 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 H C H C C H C H C C H C H C H C C H C H C C C 0.564381 -0.683426 -0.693819 0.491551 -0.651509 -0.207751 -0.134320 -0.149505 -0.454623 0.203760 0.202046 0.212062 -0.450605 0.203335 0.201413 0.209759 -0.080295 0.215047 -0.193325 0.196656 -0.123730 0.197730 -0.217892 0.196360 0.176646 -0.296653 0.242812 0.226588 -0.403464 0.242463 0.239723 0.252887 -0.236950 0.212600 -0.126166 0.196337 -0.196431 0.194310 -0.063068 0.189889 -0.534486 0.260180 0.245781 0.196635 -0.216118 0.208959 -0.200872 0.181321 0.041374 -0.230065 0.177604 -0.226366 0.179139 0.058859 -0.209801 0.179598 -0.170343 0.184077 -0.213573 0.179656 0.059963 -0.244594 0.183110 -0.323904 0.208009 0.012616 0.071264 0.037154 -0.00000 -3.9996 -3.1957 13.1572 14.1181 -230.8297 -229.6254 -272.1098 -7.5017 5.4521 -6.7439 13.3586 14.5629 -27.9215 -7.5017 5.4521 -6.7439 45.3820 20.7651 84.0107 -20.8790 -37.0162 34.2619 124.1126 -26.4139 103.3382 -92.0902 -20234.1126 -5096.1166 -3358.8964 -204.2675 -811.3556 87.4404 56.0885 152.6935 -185.5258 -4430.5310 -4471.7895 -1375.2771 -217.4797 126.4412 -97.8038 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN82 IROCA 2025-09-17T00:00:00.000 0 Ru2b 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2851.8071892 RMSD=4.172e-09 Dipole=-1.5735754,-1.257269,5.1764414 Quadrupole=9.9317758,10.8271748,-20.7589506,-5.5773592,4.0535239,-5.0139301 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 2.240165 0.049796 -0.412126 0 1.480747 1.625795 -2.134257 0 2.663133 -1.717728 -2.06165 0 4.367779 0.761123 -0.642812 0 4.973996 1.528783 0.521163 0 2.631002 -1.255023 1.12854 0 0.253515 -0.779031 -0.028561 0 1.5541 1.51806 0.876219 0 4.691767 1.739815 -2.1306 0 5.766862 1.963147 -2.142347 0 4.083777 2.646736 -2.046967 0 4.360564 1.162578 -3.002808 0 5.527252 -0.600998 -0.959149 0 6.531186 -0.157583 -0.992148 0 5.237701 -1.105449 -1.888162 0 5.437114 -1.302258 -0.121722 0 3.665216 -1.175057 1.99029 0 4.344714 -0.331545 1.8429 0 3.844218 -2.095715 3.018709 0 4.702916 -1.993237 3.68402 0 2.914549 -3.124245 3.181013 0 3.028201 -3.86266 3.977263 0 1.818921 -3.174362 2.316445 0 1.048468 -3.939695 2.426587 0 1.701063 -2.229129 1.299763 0 0.542851 -2.18838 0.341463 0 0.833563 -2.705891 -0.584103 0 -0.339605 -2.686883 0.775541 0 -0.283692 -0.042551 1.144361 0 -1.381473 -0.033175 1.144533 0 0.018465 -0.588524 2.051514 0 0.271694 1.347779 1.276387 0 -0.457715 2.381225 1.858041 0 -1.500619 2.212358 2.130688 0 0.159496 3.615824 2.073418 0 -0.395034 4.442229 2.523117 0 1.494813 3.76557 1.704042 0 2.028784 4.703567 1.862899 0 2.158698 2.698152 1.102813 0 3.206855 2.758512 0.806505 0 -0.618666 -0.687997 -1.24905 0 -0.115914 -1.297693 -2.010031 0 -0.543919 0.343122 -1.603794 0 -2.044755 -1.130201 -1.042098 0 -2.368712 -2.490558 -1.151784 0 -1.586379 -3.195251 -1.442859 0 -3.65689 -2.961398 -0.916841 0 -3.87768 -4.027269 -1.013353 0 -4.687816 -2.077283 -0.558559 0 -6.025319 -2.531741 -0.291574 0 -6.233125 -3.601705 -0.371539 0 -7.014309 -1.659174 0.052651 0 -8.026331 -2.019445 0.253719 0 -6.758088 -0.248496 0.158321 0 -7.762744 0.669381 0.511951 0 -8.770852 0.299448 0.714838 0 -7.485117 2.033749 0.602441 0 -8.279591 2.731752 0.876584 0 -6.200985 2.512832 0.342223 0 -5.988448 3.582699 0.409389 0 -5.164558 1.632032 -0.013308 0 -3.832547 2.087173 -0.29803 0 -3.626103 3.159346 -0.248251 0 -2.837424 1.218779 -0.638177 0 -1.845771 1.613031 -0.859555 0 -3.070189 -0.202565 -0.721412 0 -4.396683 -0.680759 -0.463969 0 -5.437374 0.232515 -0.107481