Gaussian 16 12-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RwB97XD Gen SP #P wB97XD/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;44;45;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/1431359.1.mitjana.q/Gau-47048.inp" -scrdir="/sgetmp/1431359.1.mitjana.q/" chk=/users/iroca/tfm/complexes/trans_fac-2b/i_wb97xd_TZVPD_Cl_SMD_ethanol/Ru2b_ nproc=32 mem=3Gb #P wB97XD/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 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=-58/1,2,3 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= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 68 68 68 1.00e+00 60 T Grimme-D2 -0.0785514511 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 -2846.49530825203 -2848.03977280557 -1.544464553537 -2851.15877479926 -3.119001993695 -2851.36817840809 -0.209403608827 -2852.05508907272 -0.686910664628 -2852.08323995719 -0.028150884471 -2852.08767569735 -0.004435740157 -2852.08882235037 -0.001146653023 -2852.08908953140 -0.000267181033 -2852.08912701331 -0.000037481906 -2852.08913391916 -0.000006905848 -2852.08913500068 -0.000001081518 -2852.08913529652 -0.000000295848 -2852.08913538117 -0.000000084650 -2852.08913540621 -0.000000025035 -2852.08913541311 -0.000000006905 -2852.08913541553 -0.000000002416 -2852.08913541631 -0.000000000780 -2852.08913541646 -0.000000000151 -2852.08913542 19 2.780933835331e+03 -1.770976334097e+04 6.561436370121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 397299104 LenY= 394653602 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. PT46938.200S 2025-09-12T13:49:50.000 -101.60692 -101.60186 -89.14614 -19.22092 -14.49031 -14.48900 -14.48309 -10.34835 -10.34633 -10.33623 -10.33053 -10.32675 -10.32352 -10.31454 -10.31207 -10.31143 -10.30905 -10.30743 -10.30620 -10.30612 -10.30579 -10.30537 -10.30488 -10.30436 -10.30292 -10.30283 -10.30042 -10.29958 -10.29939 -10.29468 -10.29461 -10.29382 -10.29348 -10.29341 -10.29315 -10.29309 -10.29251 -10.29250 -9.49300 -9.48814 -8.16243 -7.23570 -7.23275 -7.23269 -7.23079 -7.22789 -7.22781 -6.11026 -6.10952 -6.10563 -3.09881 -1.94052 -1.93460 -1.93203 -1.11914 -1.08406 -1.07181 -1.04579 -0.99899 -0.95716 -0.93555 -0.91650 -0.91371 -0.90498 -0.90240 -0.89231 -0.88884 -0.87256 -0.85048 -0.83652 -0.82689 -0.82520 -0.82071 -0.81371 -0.80543 -0.79579 -0.75161 -0.74264 -0.74026 -0.72718 -0.72225 -0.71677 -0.71363 -0.70379 -0.70356 -0.67853 -0.63810 -0.63126 -0.62226 -0.61232 -0.60626 -0.60388 -0.59804 -0.59209 -0.58132 -0.57416 -0.57336 -0.56403 -0.56239 -0.55424 -0.54673 -0.54179 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0.26701 0.26999 0.27280 0.27447 0.27860 0.28270 0.28355 0.28571 0.29206 0.29262 0.29447 0.29756 0.29923 0.30395 0.30557 0.30707 0.31039 0.31180 0.31559 0.31694 0.31961 0.32080 0.32421 0.32591 0.32822 0.33006 0.33144 0.33284 0.33770 0.33778 0.34068 0.34169 0.34228 0.34683 0.34909 0.35223 0.35285 0.35456 0.35559 0.35795 0.35946 0.36164 0.36615 0.36706 0.36802 0.37088 0.37401 0.37563 0.37787 0.37909 0.38673 0.38861 0.38899 0.39267 0.39563 0.39862 0.40080 0.40333 0.40388 0.40574 0.41157 0.41180 0.41348 0.41764 0.42135 0.42210 0.42399 0.42959 0.43133 0.43272 0.43537 0.44076 0.44173 0.44588 0.44879 0.44957 0.45188 0.45400 0.45554 0.45929 0.46119 0.46820 0.46948 0.47543 0.47797 0.47984 0.48272 0.48406 0.48544 0.48776 0.49080 0.49225 0.49384 0.49452 0.49624 0.50007 0.50179 0.50252 0.50432 0.50665 0.51203 0.51276 0.51650 0.51814 0.52164 0.52438 0.52668 0.52905 0.53676 0.53762 0.54032 0.54331 0.54518 0.54664 0.54784 0.55229 0.55769 0.55978 0.56169 0.56481 0.56661 0.56910 0.56954 0.57187 0.57424 0.57665 0.57891 0.58221 0.58258 0.58722 0.59132 0.59283 0.59454 0.59709 0.60089 0.60422 0.61020 0.61120 0.61471 0.61519 0.61746 0.61983 0.62055 0.62449 0.62737 0.63234 0.63723 0.63922 0.64293 0.64603 0.65122 0.65335 0.65721 0.66127 0.66832 0.66975 0.67059 0.67480 0.67834 0.68148 0.68513 0.68924 0.69154 0.69477 0.69795 0.70000 0.70360 0.70555 0.70761 0.71216 0.71656 0.71823 0.72377 0.72668 0.72891 0.73222 0.73566 0.73725 0.73953 0.74182 0.74516 0.74775 0.75392 0.75646 0.75746 0.76127 0.76296 0.76521 0.76838 0.77139 0.77385 0.77846 0.77919 0.78214 0.78517 0.78817 0.79201 0.79453 0.79871 0.80227 0.80388 0.80603 0.80723 0.81182 0.81515 0.81755 0.82293 0.82748 0.83468 0.83613 0.83641 0.83693 0.84021 0.84311 0.84669 0.84892 0.85039 0.85309 0.85505 0.86073 0.86178 0.86754 0.87031 0.87660 0.88026 0.88164 0.88665 0.88733 0.88876 0.89385 0.89700 0.90014 0.90200 0.90444 0.90615 0.91205 0.91505 0.91716 0.92153 0.92634 0.92830 0.93110 0.93650 0.94029 0.94322 0.94469 0.94611 0.95004 0.95138 0.95488 0.96435 0.96590 0.96783 0.97570 0.97768 0.97880 0.98466 0.98823 0.99316 0.99487 1.00263 1.00619 1.00688 1.01399 1.01794 1.02360 1.02540 1.02816 1.02996 1.03546 1.04383 1.04815 1.05099 1.05387 1.05874 1.06311 1.06697 1.07190 1.07854 1.08105 1.08463 1.09163 1.09276 1.10057 1.10563 1.11115 1.11425 1.11631 1.12209 1.12498 1.13195 1.13362 1.13628 1.14051 1.14564 1.14996 1.15601 1.15645 1.16344 1.16575 1.16977 1.17690 1.17921 1.18270 1.18582 1.19160 1.19407 1.20062 1.20421 1.20649 1.21044 1.21534 1.22056 1.22541 1.22742 1.23382 1.23835 1.24371 1.24786 1.25408 1.25591 1.26056 1.27133 1.27788 1.28085 1.28328 1.28971 1.29492 1.29603 1.30007 1.31228 1.31567 1.31825 1.32848 1.33304 1.33743 1.33970 1.34108 1.34483 1.34734 1.35263 1.35620 1.36061 1.36221 1.36873 1.37129 1.38107 1.38341 1.38437 1.39128 1.39225 1.39917 1.40272 1.40914 1.41552 1.41761 1.42206 1.42601 1.42674 1.43284 1.43703 1.44570 1.44849 1.45105 1.46070 1.46406 1.46556 1.48105 1.48417 1.48507 1.49104 1.49219 1.50279 1.50735 1.51316 1.52165 1.52491 1.52857 1.53313 1.53696 1.54170 1.54350 1.55119 1.55229 1.55430 1.55875 1.55942 1.56710 1.56924 1.57328 1.57942 1.58121 1.58221 1.58461 1.59077 1.59695 1.59832 1.60370 1.60664 1.61180 1.61762 1.62318 1.62445 1.62574 1.63050 1.63169 1.63588 1.63710 1.64576 1.65004 1.65280 1.65619 1.65872 1.66181 1.66543 1.67154 1.67306 1.67642 1.68066 1.68635 1.69010 1.69144 1.69479 1.69827 1.70517 1.71447 1.71933 1.72217 1.72381 1.72667 1.73034 1.73656 1.73708 1.74306 1.74722 1.75533 1.75604 1.76156 1.76412 1.76449 1.76907 1.77183 1.77714 1.78039 1.78287 1.78366 1.78720 1.79122 1.79546 1.79919 1.80170 1.80702 1.81161 1.81359 1.81852 1.82452 1.82604 1.82850 1.83172 1.83580 1.83815 1.83962 1.84406 1.85037 1.85087 1.86109 1.86286 1.86793 1.87220 1.87439 1.88151 1.88343 1.88592 1.89334 1.89924 1.90600 1.90856 1.91153 1.92089 1.92387 1.93137 1.93307 1.94363 1.94771 1.95274 1.95669 1.96084 1.96498 1.96995 1.97442 1.97899 1.98654 1.99024 1.99556 2.00188 2.00883 2.02105 2.03006 2.03179 2.03704 2.04060 2.04360 2.05034 2.05290 2.05579 2.05640 2.06343 2.06927 2.07812 2.08088 2.08408 2.09094 2.09226 2.09823 2.10745 2.11287 2.11387 2.11693 2.12302 2.12413 2.12735 2.13555 2.14141 2.14713 2.15222 2.15374 2.15784 2.16262 2.16933 2.17396 2.17878 2.18036 2.18332 2.18647 2.18997 2.19623 2.20005 2.20113 2.20412 2.21200 2.21252 2.21862 2.22318 2.22423 2.22932 2.23417 2.23855 2.24274 2.24374 2.24480 2.24907 2.25340 2.25572 2.25964 2.26099 2.26419 2.26725 2.27166 2.27515 2.27842 2.28278 2.28898 2.28985 2.29141 2.29605 2.29877 2.30578 2.30749 2.30996 2.31377 2.31853 2.32277 2.32554 2.32616 2.32727 2.33237 2.33516 2.33955 2.34701 2.35374 2.35722 2.36347 2.36594 2.36954 2.37654 2.38254 2.38426 2.39061 2.39133 2.39278 2.40079 2.40433 2.41156 2.41544 2.42461 2.42781 2.43310 2.43648 2.43943 2.44785 2.45358 2.45917 2.46591 2.46780 2.47413 2.47711 2.48131 2.48428 2.49549 2.49796 2.50101 2.51460 2.52076 2.52471 2.52797 2.53042 2.53417 2.54146 2.54500 2.54888 2.55071 2.55614 2.56572 2.56613 2.57625 2.58058 2.58525 2.58774 2.61025 2.61472 2.61683 2.61870 2.62281 2.62899 2.63363 2.63641 2.64027 2.64741 2.65065 2.65369 2.65899 2.66123 2.66388 2.66763 2.67188 2.67413 2.67633 2.67973 2.68214 2.68510 2.68932 2.69338 2.69602 2.69995 2.70412 2.71296 2.71363 2.71833 2.72084 2.72401 2.72743 2.73213 2.73581 2.73973 2.74594 2.75373 2.75719 2.75984 2.76353 2.76624 2.77097 2.77500 2.77816 2.78008 2.78446 2.78771 2.78998 2.79166 2.79584 2.79853 2.80647 2.80896 2.81038 2.81528 2.81820 2.82045 2.82226 2.82429 2.82908 2.83695 2.83951 2.84081 2.84355 2.84785 2.85380 2.86087 2.86450 2.86524 2.86927 2.87536 2.87814 2.87952 2.88428 2.88570 2.88813 2.89364 2.89706 2.90050 2.90366 2.90681 2.90877 2.90984 2.91906 2.92084 2.92390 2.92616 2.93131 2.93420 2.93734 2.93769 2.94898 2.94925 2.95330 2.95697 2.96091 2.96969 2.97473 2.97751 2.98336 2.98876 2.99095 2.99619 2.99795 3.00067 3.00272 3.00850 3.01305 3.02126 3.02207 3.02501 3.02788 3.03370 3.03939 3.04379 3.04551 3.05144 3.05980 3.06284 3.06516 3.07023 3.07538 3.07837 3.08096 3.08261 3.09021 3.09535 3.09878 3.10254 3.10973 3.11135 3.11674 3.11933 3.12315 3.13017 3.13070 3.13608 3.13955 3.14344 3.14949 3.15529 3.15680 3.16041 3.16148 3.16810 3.17203 3.17863 3.17984 3.18331 3.18739 3.19086 3.19207 3.19733 3.20704 3.21032 3.21397 3.21952 3.22084 3.22309 3.22649 3.23295 3.23579 3.23681 3.24324 3.24467 3.24653 3.24789 3.25123 3.25369 3.25741 3.25766 3.26359 3.26574 3.26842 3.27088 3.27509 3.27924 3.28463 3.28839 3.29597 3.29652 3.29992 3.30177 3.30477 3.31217 3.31490 3.32195 3.32750 3.33052 3.33159 3.33877 3.33949 3.34682 3.34966 3.35214 3.35658 3.36103 3.36758 3.36988 3.37291 3.37499 3.37791 3.38367 3.38563 3.39716 3.39818 3.39851 3.40884 3.40900 3.41157 3.41572 3.41927 3.42241 3.42501 3.42886 3.43226 3.43999 3.44372 3.44801 3.45039 3.45185 3.45564 3.45809 3.46549 3.47420 3.47783 3.48029 3.48479 3.48758 3.49031 3.49503 3.49799 3.50443 3.50787 3.50845 3.51365 3.51535 3.52154 3.52296 3.53078 3.53335 3.53934 3.54289 3.54575 3.54819 3.55052 3.55338 3.55952 3.56265 3.56555 3.56864 3.57809 3.58000 3.58728 3.58926 3.59134 3.59515 3.59904 3.61171 3.61430 3.61765 3.62188 3.62426 3.62744 3.63158 3.63870 3.64313 3.64477 3.64697 3.64899 3.65615 3.66598 3.67070 3.67489 3.67871 3.68217 3.68550 3.69009 3.69416 3.69787 3.70153 3.71033 3.71443 3.71622 3.71643 3.72501 3.73001 3.73816 3.74073 3.74386 3.74992 3.75192 3.75917 3.76477 3.76975 3.77888 3.78561 3.79131 3.79891 3.80903 3.81405 3.82081 3.82490 3.83195 3.83548 3.84018 3.84774 3.85511 3.86030 3.87079 3.88045 3.88562 3.89310 3.90896 3.91867 3.92483 3.93260 3.93762 3.93946 3.95180 3.95547 3.95881 3.96096 3.97505 3.98015 3.98270 3.98945 3.99233 3.99990 4.00467 4.01051 4.02498 4.02827 4.03535 4.04874 4.05535 4.06602 4.07336 4.08114 4.08890 4.09428 4.09755 4.11092 4.11812 4.12971 4.13703 4.13967 4.14506 4.15541 4.16586 4.17479 4.18256 4.18747 4.19099 4.19339 4.19748 4.20335 4.20745 4.22073 4.22404 4.23481 4.23697 4.24924 4.25934 4.26930 4.27316 4.27639 4.28699 4.28899 4.30293 4.30546 4.30715 4.31569 4.31696 4.32905 4.33562 4.33936 4.34220 4.34947 4.35568 4.35705 4.37064 4.37230 4.37567 4.38766 4.39010 4.39776 4.40176 4.40293 4.40808 4.41110 4.41504 4.41729 4.42922 4.43870 4.45207 4.45563 4.46588 4.46927 4.47720 4.47778 4.49482 4.49494 4.49663 4.50835 4.51196 4.51572 4.52104 4.53551 4.54004 4.54944 4.55700 4.56799 4.57601 4.59257 4.60478 4.60855 4.61563 4.61866 4.63786 4.65886 4.66448 4.68263 4.68682 4.69467 4.70560 4.70688 4.71564 4.72107 4.74353 4.74903 4.75545 4.76853 4.80908 4.82005 4.83736 4.85733 4.86378 4.88278 4.88998 4.90589 4.91112 4.92009 4.93221 4.95740 4.96494 4.98388 4.99336 5.00023 5.00395 5.01554 5.02412 5.02922 5.05498 5.06405 5.08319 5.08828 5.09512 5.10951 5.11632 5.13347 5.15153 5.15523 5.17082 5.17593 5.18959 5.20010 5.22402 5.23565 5.23930 5.25633 5.26546 5.27100 5.27816 5.28908 5.29609 5.31120 5.31511 5.32891 5.33165 5.34211 5.35416 5.35844 5.36782 5.37096 5.38141 5.40116 5.40852 5.42691 5.43163 5.46704 5.47076 5.49487 5.52143 5.52788 5.54447 5.54819 5.55124 5.56213 5.57362 5.59322 5.60012 5.60818 5.63420 5.64093 5.66012 5.70383 5.74618 5.76251 5.80554 5.84510 5.87350 5.87985 5.91359 5.92051 5.93669 5.94489 5.96356 5.98278 6.00172 6.02606 6.15109 6.18355 6.22377 6.38145 6.44584 6.56404 6.82482 6.83123 7.00916 9.51568 9.55924 9.60014 11.05165 11.15331 11.20304 11.20822 11.27056 11.31352 20.73366 22.14626 22.36498 22.40878 22.46283 22.49075 22.67367 22.68896 22.69973 22.70765 22.72766 22.73032 22.75697 22.80608 22.82297 22.83661 22.87946 22.91301 22.98330 22.98402 23.03106 23.04293 23.07508 23.11422 23.13766 23.18784 23.25321 23.25824 23.28968 23.48025 23.59911 24.16120 25.71497 25.84763 29.54379 32.81917 32.90872 32.97824 43.90225 97.10997 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 0.175887 -0.649743 -0.666831 0.510928 -0.653445 -0.092947 0.005447 -0.065424 -0.406531 0.187451 0.189783 0.190434 -0.400746 0.185637 0.185162 0.190274 -0.057024 0.199530 -0.167828 0.180855 -0.105743 0.183896 -0.263887 0.179866 0.101123 -0.115524 0.192806 0.183697 -0.226335 0.204505 0.194625 0.183248 -0.284672 0.189868 -0.107408 0.181567 -0.161938 0.178541 -0.040667 0.173401 -0.277262 0.199718 0.196878 0.240462 -0.257013 0.174107 -0.209000 0.155159 0.065656 -0.202885 0.155574 -0.244411 0.155754 0.104696 -0.200732 0.159590 -0.131057 0.163115 -0.206170 0.159788 0.106191 -0.287966 0.150288 -0.303842 0.183810 0.006141 0.067584 -0.006013 -0.00000 -4.2283 -3.2489 13.0650 14.1113 -232.0096 -228.7393 -270.3464 -7.4131 5.7417 -6.6562 11.6888 14.9591 -26.6479 -7.4131 5.7417 -6.6562 45.4466 19.7059 82.6995 -19.6992 -38.0651 34.4857 120.5855 -26.2241 101.2425 -89.7047 -20230.4791 -5068.3207 -3335.0013 -191.6363 -782.5003 85.0083 54.2701 150.9431 -181.3100 -4415.8696 -4444.2993 -1369.6405 -213.1563 123.5315 -96.0453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-09-12T00:00:00.000 0 Ru2b 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.0891354 RMSD=4.541e-09 Dipole=-1.6635271,-1.2782177,5.1401723 Quadrupole=8.6903505,11.1217278,-19.8120783,-5.5114528,4.2688297,-4.9487263 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