Gaussian 16 10-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;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4053,-.2548,-.2797;4.6701,-.9831,-.8863;1.9453,-.1518,-2.6681;3.1249,-.4692,1.8601;2.2202,-.1816,3.0537;1.4925,-2.0987,-.2336;.4272,.3935,.2497;2.7325,1.7804,-.2974;3.7813,-2.1321,2.1611;4.1897,-2.1481,3.18;4.5287,-2.3515,1.3879;2.9238,-2.8115,2.0801;4.6155,.5221,2.1468;4.9636,.314,3.167;4.3011,1.5689,2.0531;5.3511,.2649,1.3738;1.9084,-3.2155,-.8503;2.8762,-3.1369,-1.3501;1.146,-4.3828,-.8362;1.5168,-5.2753,-1.3424;-.0829,-4.3785,-.176;-.7032,-5.2771,-.1478;-.5224,-3.1996,.4349;-1.4916,-3.149,.9327;.2853,-2.0655,.3887;-.089,-.7532,1.0468;-1.1771,-.6929,1.1997;.3981,-.7055,2.0332;.7105,1.6213,1.0441;1.1295,1.295,2.0082;-.2012,2.2002,1.2514;1.7332,2.4673,.318;1.695,3.8582,.2771;.8812,4.3902,.7731;2.7024,4.5515,-.4038;2.6891,5.6428,-.4443;3.7083,3.8279,-1.0433;4.5022,4.3283,-1.5998;3.6866,2.4348,-.9757;4.4302,1.7995,-1.4616;-1.8388,1.1889,-.6093;-.4482,.7013,-.938;.0882,1.4549,-1.5247;-.449,-.1928,-1.5666;-2.9554,.3171,-.5256;-2.8755,-1.0856,-.8438;-1.9331,-1.4953,-1.2016;-3.9542,-1.9118,-.73;-3.8609,-2.9701,-.9876;-5.2314,-1.4237,-.2922;-6.3517,-2.2619,-.1561;-6.2486,-3.3265,-.3804;-7.5809,-1.7464,.2553;-8.4418,-2.4112,.357;-7.7194,-.3862,.5334;-8.6855,.0135,.8514;-6.6273,.4904,.4073;-6.7431,1.8978,.6758;-7.7147,2.2885,.9884;-5.6734,2.7315,.54;-5.7751,3.8011,.7398;-4.3873,2.2349,.1336;-3.2776,3.0803,-.0278;-3.3961,4.1542,.1361;-2.0404,2.5619,-.395;-1.198,3.2431,-.5348;-4.2318,.8392,-.1323;-5.3602,-.0299,-.0052; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1431049.1.llarga3d.q/Gau-4238.inp" -scrdir="/sgetmp/1431049.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_mer-2b/up/i_WP97XD_TZVPD_Cl_SMD/Ru2du_wB97XD nproc=16 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 Ru2du 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 102 35 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt (5D, 7F) 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 42 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 43 44 47 49 52 54 56 59 61 64 66 6 7 8 5 4 1 def2TZVP 2 3 S 7 1.00 6.9507990945e+04 1.0426156880e+04 2.3732334061e+03 6.7156420071e+02 2.1841999790e+02 7.7572249714e+01 2.8888815277e+01 5.4314897497e-04 4.1990463961e-03 2.1592141679e-02 8.4598850094e-02 2.4757249724e-01 4.7016930228e-01 3.7436370716e-01 S 3 1.00 1.2710527185e+02 3.9339582961e+01 7.6740679989e+00 2.5182166603e-02 1.0786112456e-01 -2.7408821574e-01 S 2 1.00 3.8745627630e+00 1.8385832573e+00 1.3213875014e+00 6.8636955368e-01 S 1 1.00 5.0229057542e-01 1.0000000000e+00 S 1 1.00 1.7962723420e-01 1.0000000000e+00 S 1 1.00 6.1133095854e-02 1.0000000000e+00 P 5 1.00 6.6650423284e+02 1.5764241690e+02 5.0262520978e+01 1.8536078105e+01 7.2940532777e+00 2.3632663836e-03 1.8879300374e-02 8.7206341273e-02 2.5285612970e-01 4.3507154820e-01 P 1 1.00 2.9433248995e+00 3.5026513165e-01 P 1 1.00 1.0404970818e+00 1.0000000000e+00 P 1 1.00 3.8456415080e-01 1.0000000000e+00 P 1 1.00 1.3069642732e-01 1.0000000000e+00 P 1 1.00 3.5381580722e-02 1.0000000000e+00 D 2 1.00 4.6100000000e+00 1.0110000000e+00 2.0000000000e-01 1.0000000000e+00 D 1 1.00 3.3900000000e-01 1.0000000000e+00 D 1 1.00 9.9601358790e-02 1.0000000000e+00 F 1 1.00 7.0600000000e-01 1.0000000000e+00 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 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 -0.0811657303 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C31H29Cl2N3ORuS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4053,-.2548,-.2797;4.6701,-.9831,-.8863;1.9453,-.1518,-2.6681;3.1249,-.4692,1.8601;2.2202,-.1816,3.0537;1.4925,-2.0987,-.2336;.4272,.3935,.2497;2.7325,1.7804,-.2973;3.7813,-2.1321,2.1611;4.1897,-2.1481,3.18;4.5287,-2.3515,1.3879;2.9238,-2.8115,2.0801;4.6155,.5221,2.1468;4.9636,.314,3.167;4.3011,1.5689,2.0531;5.3511,.2649,1.3738;1.9084,-3.2155,-.8503;2.8762,-3.1369,-1.3501;1.146,-4.3828,-.8362;1.5167,-5.2753,-1.3424;-.0829,-4.3785,-.176;-.7032,-5.2771,-.1478;-.5224,-3.1996,.4349;-1.4916,-3.149,.9327;.2853,-2.0655,.3887;-.089,-.7532,1.0468;-1.1771,-.6929,1.1997;.3981,-.7055,2.0332;.7105,1.6212,1.0441;1.1295,1.295,2.0082;-.2012,2.2002,1.2514;1.7332,2.4673,.318;1.695,3.8582,.2771;.8812,4.3902,.7731;2.7024,4.5515,-.4038;2.6891,5.6428,-.4443;3.7082,3.8279,-1.0433;4.5022,4.3283,-1.5998;3.6866,2.4348,-.9757;4.4302,1.7995,-1.4616;-1.8388,1.1889,-.6093;-.4482,.7013,-.938;.0882,1.4549,-1.5247;-.449,-.1928,-1.5666;-2.9554,.3171,-.5256;-2.8755,-1.0856,-.8438;-1.9331,-1.4953,-1.2016;-3.9542,-1.9118,-.73;-3.8609,-2.9701,-.9876;-5.2314,-1.4237,-.2922;-6.3516,-2.2619,-.1561;-6.2486,-3.3265,-.3804;-7.5809,-1.7464,.2553;-8.4418,-2.4112,.357;-7.7194,-.3862,.5334;-8.6855,.0135,.8514;-6.6273,.4904,.4073;-6.7431,1.8978,.6758;-7.7147,2.2886,.9884;-5.6734,2.7315,.54;-5.7751,3.8011,.7398;-4.3873,2.2349,.1336;-3.2777,3.0803,-.0278;-3.3961,4.1542,.1361;-2.0404,2.5619,-.395;-1.198,3.2431,-.5348;-4.2318,.8392,-.1323;-5.3602,-.0299,-.0052; 0.1457204 0.0536396 0.0451651 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= 1567 1567 1567 1567 1567 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2846.51925727515 -2837.89300994075 8.626247334403 -2851.16822285101 -13.275212910259 -2851.33435565512 -0.166132804108 -2852.04373963949 -0.709383984373 -2852.07818996141 -0.034450321918 -2852.08223739687 -0.004047435466 -2852.08400385143 -0.001766454559 -2852.08421668195 -0.000212830517 -2852.08425498115 -0.000038299202 -2852.08427057234 -0.000015591193 -2852.08427240882 -0.000001836475 -2852.08427266744 -0.000000258615 -2852.08427270751 -0.000000040074 -2852.08427272296 -0.000000015450 -2852.08427272649 -0.000000003527 -2852.08427272851 -0.000000002023 -2852.08427272887 -0.000000000358 -2852.08427272821 0.000000000662 -2852.08427273 19 2.780902200347e+03 -1.778185502389e+04 6.597000337165e+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. PT47161.100S 2025-09-10T20:01:04.000 -101.60688 -101.60108 -89.15011 -19.22287 -14.49634 -14.48077 -14.48022 -10.34758 -10.34705 -10.33278 -10.33260 -10.32559 -10.32344 -10.31565 -10.31277 -10.31264 -10.30989 -10.30778 -10.30638 -10.30614 -10.30549 -10.30497 -10.30462 -10.30454 -10.30419 -10.30246 -10.30243 -10.30220 -10.30217 -10.29490 -10.29481 -10.29396 -10.29369 -10.29354 -10.29336 -10.29330 -10.29287 -10.29261 -9.49282 -9.48732 -8.16626 -7.23557 -7.23262 -7.23242 -7.23003 -7.22718 -7.22684 -6.11411 -6.11332 -6.10953 -3.09644 -1.93799 -1.93229 -1.93054 -1.12063 -1.08090 -1.07022 -1.04529 -0.99934 -0.95751 -0.93589 -0.91402 -0.91261 -0.90593 -0.90276 -0.89475 -0.88505 -0.87341 -0.85097 -0.83775 -0.82662 -0.82464 -0.81648 -0.81506 -0.81200 -0.79510 -0.75086 -0.74060 -0.74052 -0.72703 -0.72301 -0.71757 -0.71025 -0.70617 -0.70502 -0.67847 -0.63909 -0.63025 -0.61345 -0.61230 -0.60766 -0.60682 -0.60063 -0.59565 -0.58254 -0.57433 -0.57114 -0.56843 -0.55811 -0.55221 -0.54997 -0.54607 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0.26496 0.26999 0.27198 0.27519 0.27731 0.28155 0.28343 0.28481 0.28797 0.29339 0.29653 0.29736 0.29967 0.30139 0.30346 0.30671 0.31075 0.31236 0.31568 0.31843 0.32271 0.32348 0.32507 0.32657 0.32924 0.33101 0.33269 0.33374 0.33670 0.33874 0.34035 0.34234 0.34461 0.34606 0.34684 0.34903 0.35102 0.35412 0.35543 0.35762 0.35894 0.36242 0.36259 0.36514 0.36658 0.36951 0.37236 0.37514 0.37680 0.37924 0.38184 0.38475 0.38877 0.39191 0.39335 0.39908 0.40144 0.40237 0.40597 0.40796 0.41016 0.41314 0.41619 0.42074 0.42282 0.42365 0.42610 0.42723 0.43087 0.43411 0.43815 0.44095 0.44332 0.44418 0.44689 0.44981 0.45487 0.45588 0.45742 0.46171 0.46495 0.46725 0.47099 0.47363 0.47438 0.47696 0.47919 0.48156 0.48456 0.48686 0.49237 0.49364 0.49473 0.49718 0.49823 0.50106 0.50332 0.50534 0.51020 0.51153 0.51204 0.51716 0.51852 0.52000 0.52226 0.52411 0.53051 0.53255 0.53354 0.53691 0.53811 0.54295 0.54569 0.54663 0.54892 0.55304 0.55749 0.56227 0.56456 0.56545 0.56870 0.56995 0.57155 0.57526 0.57837 0.57947 0.58160 0.58483 0.58815 0.59058 0.59208 0.59641 0.59910 0.60006 0.60105 0.60398 0.60581 0.61125 0.61398 0.61683 0.61959 0.62094 0.62621 0.62952 0.63219 0.63447 0.63788 0.64019 0.64144 0.64457 0.65146 0.65437 0.65997 0.66411 0.66934 0.67006 0.67181 0.67596 0.68084 0.68472 0.68976 0.69301 0.69335 0.69725 0.69825 0.70240 0.70416 0.70975 0.71231 0.71614 0.71706 0.72005 0.72401 0.72742 0.72773 0.73293 0.73610 0.73815 0.74145 0.74315 0.74627 0.75020 0.75547 0.75623 0.75980 0.76295 0.76580 0.76630 0.76766 0.77409 0.77587 0.77669 0.77846 0.78021 0.78467 0.78520 0.78908 0.79225 0.79461 0.79722 0.80063 0.80107 0.80755 0.81047 0.81324 0.81825 0.81916 0.82250 0.82469 0.82996 0.83352 0.83588 0.83950 0.84121 0.84315 0.84584 0.84828 0.85445 0.85618 0.85927 0.86348 0.86738 0.86978 0.87400 0.87850 0.88328 0.88462 0.88821 0.88985 0.89394 0.89547 0.89694 0.89945 0.90134 0.90819 0.91214 0.91470 0.91867 0.92325 0.92561 0.92771 0.93305 0.93566 0.94154 0.94543 0.94863 0.95367 0.95960 0.96256 0.96560 0.96597 0.96852 0.97317 0.97552 0.97879 0.98472 0.98625 0.99233 0.99467 0.99961 1.00319 1.00510 1.01059 1.01542 1.02076 1.02640 1.02836 1.03551 1.03737 1.04131 1.04344 1.05056 1.05257 1.05658 1.05934 1.06484 1.06737 1.07217 1.07646 1.08538 1.08792 1.09229 1.09666 1.10069 1.10487 1.10833 1.10894 1.11469 1.12208 1.12724 1.12906 1.13380 1.14134 1.14586 1.15084 1.15331 1.16495 1.16560 1.16750 1.17155 1.17373 1.17921 1.18286 1.18529 1.18928 1.20199 1.20363 1.20852 1.21330 1.21570 1.22108 1.22310 1.22641 1.23094 1.24019 1.24060 1.24467 1.25061 1.25614 1.26428 1.26562 1.26928 1.27545 1.28272 1.28826 1.29525 1.29906 1.29948 1.30445 1.31097 1.31659 1.32076 1.32492 1.32555 1.32975 1.33720 1.34159 1.34351 1.34929 1.35172 1.35450 1.35768 1.36031 1.37084 1.37866 1.38000 1.38069 1.38684 1.38858 1.39500 1.39639 1.39939 1.40149 1.40730 1.41162 1.41582 1.42447 1.42856 1.43258 1.43788 1.44123 1.44299 1.44961 1.45852 1.45980 1.46270 1.46524 1.47158 1.48165 1.49177 1.49777 1.50649 1.51049 1.51890 1.52192 1.52425 1.52821 1.53345 1.53880 1.54137 1.54449 1.54870 1.54986 1.55607 1.55872 1.56058 1.56741 1.57068 1.57498 1.57961 1.58560 1.58624 1.59156 1.59366 1.59534 1.60195 1.60688 1.60948 1.61535 1.61645 1.61860 1.62328 1.62798 1.63088 1.63523 1.63771 1.64091 1.64299 1.64971 1.65272 1.65484 1.65871 1.66188 1.66441 1.67339 1.67420 1.67743 1.68064 1.68630 1.69227 1.69271 1.69690 1.70095 1.70852 1.71145 1.71620 1.71823 1.72369 1.72614 1.73417 1.73690 1.73825 1.74199 1.74993 1.75061 1.75371 1.75754 1.76099 1.76676 1.77076 1.77358 1.77803 1.78083 1.78212 1.78462 1.78791 1.79465 1.79834 1.80009 1.80681 1.80923 1.81090 1.81410 1.81546 1.82123 1.82505 1.83177 1.83286 1.83568 1.83975 1.84076 1.84496 1.84861 1.85634 1.86106 1.86706 1.86892 1.87112 1.87555 1.87648 1.87966 1.89232 1.89546 1.90023 1.90151 1.91274 1.91391 1.92045 1.92415 1.92575 1.93484 1.94714 1.94994 1.95339 1.95487 1.95921 1.96782 1.96913 1.97057 1.98602 1.98820 1.99389 2.00195 2.00264 2.00694 2.02147 2.02376 2.03094 2.03194 2.04172 2.04607 2.05119 2.05641 2.06241 2.06357 2.06962 2.07491 2.07777 2.08389 2.08815 2.09166 2.09388 2.09590 2.10031 2.10189 2.11086 2.11500 2.11868 2.12263 2.12969 2.13102 2.13744 2.14518 2.15486 2.15506 2.15864 2.16368 2.16873 2.16939 2.17666 2.17970 2.18407 2.18653 2.18910 2.19326 2.19530 2.19876 2.20638 2.20902 2.21419 2.22252 2.22367 2.22494 2.22681 2.23027 2.23040 2.23963 2.24184 2.24221 2.24582 2.25040 2.25176 2.25492 2.25560 2.25771 2.26445 2.26653 2.27410 2.27526 2.27879 2.28147 2.28218 2.28322 2.28911 2.29172 2.29720 2.29843 2.30094 2.30389 2.30788 2.31121 2.31458 2.32046 2.32443 2.33087 2.33235 2.33954 2.34593 2.35169 2.35581 2.35796 2.36000 2.36580 2.36709 2.37413 2.38124 2.38283 2.39029 2.39214 2.39819 2.40530 2.41061 2.41318 2.42292 2.43145 2.43851 2.44178 2.44476 2.45232 2.45487 2.46083 2.46492 2.46744 2.46965 2.48332 2.48723 2.49010 2.49658 2.50199 2.50933 2.51489 2.51744 2.52464 2.53270 2.53640 2.53876 2.54587 2.55254 2.55348 2.55409 2.56116 2.56271 2.57085 2.57564 2.58393 2.59429 2.59936 2.60378 2.60809 2.61166 2.61416 2.61884 2.62688 2.63172 2.63435 2.64126 2.64242 2.64849 2.65465 2.65789 2.65892 2.66295 2.66716 2.67344 2.67630 2.68063 2.68388 2.68908 2.69142 2.69779 2.69907 2.69963 2.70343 2.71132 2.71488 2.71972 2.72132 2.72288 2.72517 2.72832 2.73212 2.73642 2.74196 2.74356 2.74513 2.75411 2.75494 2.75659 2.76157 2.76754 2.77300 2.77654 2.77964 2.78370 2.78856 2.79000 2.79441 2.79744 2.80192 2.80383 2.80747 2.80753 2.81162 2.81337 2.81842 2.82665 2.82780 2.83083 2.83462 2.83891 2.84182 2.84700 2.84937 2.85120 2.85597 2.86071 2.86191 2.86771 2.87006 2.87278 2.87636 2.88428 2.88838 2.88991 2.89246 2.89616 2.90245 2.90478 2.90971 2.91199 2.91389 2.91654 2.91795 2.92164 2.92527 2.92772 2.93020 2.93365 2.94068 2.94404 2.94773 2.94933 2.95531 2.95883 2.96298 2.96313 2.97621 2.97762 2.98343 2.98563 2.99019 2.99181 3.00324 3.00600 3.01278 3.01831 3.02393 3.02795 3.03200 3.03490 3.04049 3.04541 3.04641 3.05489 3.05771 3.06050 3.06277 3.06464 3.07676 3.07767 3.08184 3.08409 3.08652 3.09013 3.09437 3.10193 3.10404 3.10828 3.11120 3.11617 3.11866 3.12397 3.12754 3.13253 3.13518 3.13992 3.14125 3.14783 3.15030 3.15596 3.15686 3.16094 3.16455 3.16949 3.17411 3.17629 3.17847 3.18228 3.18657 3.19163 3.19604 3.19687 3.20053 3.20974 3.21315 3.21713 3.21955 3.22256 3.22887 3.23214 3.23707 3.24456 3.24880 3.24992 3.25300 3.25477 3.25609 3.25883 3.26098 3.26409 3.26484 3.26757 3.26922 3.27447 3.27973 3.28177 3.28976 3.29105 3.29308 3.29577 3.29758 3.30675 3.31254 3.31892 3.32207 3.32492 3.32709 3.33171 3.33343 3.33544 3.34311 3.34793 3.35258 3.35551 3.35589 3.35926 3.36447 3.36973 3.37456 3.37750 3.38491 3.38763 3.39063 3.39626 3.39889 3.40188 3.40402 3.40657 3.41180 3.41559 3.42225 3.42462 3.43164 3.43366 3.43593 3.43883 3.44677 3.44794 3.45366 3.45508 3.45654 3.46726 3.47016 3.47542 3.47730 3.48301 3.48803 3.49227 3.49778 3.49971 3.50518 3.50851 3.51314 3.51722 3.51932 3.52055 3.52477 3.52762 3.53349 3.53806 3.54156 3.54689 3.55046 3.55335 3.56114 3.56348 3.56379 3.56876 3.57487 3.57830 3.58314 3.58611 3.59024 3.59265 3.59550 3.59646 3.60498 3.60737 3.61040 3.61526 3.62087 3.62365 3.63049 3.63880 3.64229 3.64873 3.65241 3.66473 3.66659 3.66830 3.67236 3.67366 3.67788 3.68399 3.68642 3.68891 3.69174 3.69570 3.70016 3.70804 3.71084 3.71802 3.72156 3.72672 3.73014 3.73294 3.73889 3.74275 3.74970 3.75565 3.76147 3.77030 3.77127 3.77761 3.78548 3.79131 3.79668 3.80369 3.80853 3.81905 3.82373 3.82954 3.83123 3.83822 3.84263 3.84493 3.85907 3.87519 3.88389 3.89007 3.89447 3.90078 3.90620 3.91183 3.92496 3.92654 3.93503 3.93641 3.94438 3.95523 3.95780 3.96391 3.97741 3.98004 3.98776 3.99386 3.99526 4.00092 4.00568 4.00991 4.02290 4.02732 4.03593 4.05057 4.05769 4.07207 4.08624 4.09113 4.10146 4.10734 4.11179 4.11407 4.12190 4.13057 4.13535 4.14066 4.14955 4.15496 4.16074 4.17879 4.18505 4.18654 4.19272 4.20011 4.20529 4.21667 4.22080 4.22597 4.22884 4.23823 4.24884 4.25308 4.26611 4.26905 4.27257 4.27804 4.28960 4.29395 4.29522 4.30477 4.30854 4.31354 4.32287 4.33003 4.33093 4.33664 4.34646 4.34976 4.35812 4.36375 4.37124 4.37796 4.38198 4.38455 4.38851 4.39948 4.40279 4.40469 4.41001 4.41443 4.41965 4.42332 4.42893 4.44131 4.44580 4.44928 4.45552 4.47055 4.47716 4.47878 4.48416 4.49378 4.49774 4.50387 4.50962 4.51211 4.52590 4.53534 4.54166 4.55632 4.56503 4.56929 4.58610 4.60099 4.60737 4.61998 4.62708 4.62867 4.64263 4.66634 4.66951 4.67413 4.67901 4.68516 4.70131 4.71467 4.72172 4.72805 4.74653 4.75075 4.75645 4.76214 4.81350 4.81638 4.82904 4.85854 4.86504 4.88245 4.89149 4.90387 4.91301 4.92595 4.94227 4.94808 4.96301 4.99038 4.99809 5.00049 5.00589 5.01432 5.02248 5.03614 5.05718 5.06280 5.08589 5.09161 5.09776 5.10225 5.11473 5.11754 5.13766 5.14452 5.15170 5.17206 5.18718 5.19482 5.22600 5.23004 5.23805 5.25161 5.25906 5.26721 5.27865 5.28284 5.29896 5.31220 5.32072 5.32603 5.33947 5.34432 5.35148 5.35674 5.36713 5.37124 5.38686 5.40111 5.41008 5.42674 5.44409 5.46351 5.47481 5.48440 5.50663 5.52631 5.54004 5.55320 5.55957 5.57048 5.57738 5.59209 5.60152 5.61250 5.61853 5.63992 5.66102 5.69349 5.75637 5.76218 5.82506 5.82949 5.86732 5.87855 5.90964 5.91721 5.93083 5.94333 5.95932 5.99752 6.01521 6.04296 6.12825 6.18456 6.19123 6.38273 6.50776 6.54860 6.82011 6.84084 7.00563 9.51321 9.59723 9.60650 11.10660 11.11623 11.15129 11.19366 11.26654 11.30088 20.75337 22.16190 22.35322 22.44443 22.47566 22.48894 22.67116 22.69670 22.70416 22.71989 22.73088 22.73173 22.75450 22.80114 22.83248 22.84396 22.86369 22.92016 22.98674 22.99603 23.03538 23.05510 23.07640 23.11305 23.13989 23.18649 23.24571 23.27073 23.28572 23.48058 23.59874 24.16087 25.74323 25.86639 29.53261 32.87065 32.89307 32.98412 43.97906 97.10799 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.124098 -0.656493 -0.630318 0.560243 -0.665794 -0.095438 -0.017878 -0.098081 -0.398241 0.188239 0.189606 0.187599 -0.399528 0.187751 0.187764 0.190122 -0.095440 0.194586 -0.125111 0.178750 -0.113048 0.182654 -0.276495 0.195849 0.155341 -0.180319 0.191108 0.196276 -0.197357 0.198620 0.187582 0.180590 -0.276410 0.187070 -0.118385 0.183030 -0.128450 0.178895 -0.089268 0.194276 0.295977 -0.343830 0.217532 0.224888 0.012510 -0.327000 0.205014 -0.289771 0.152244 0.117847 -0.211262 0.159586 -0.129045 0.163214 -0.203100 0.159682 0.104101 -0.241833 0.156041 -0.205405 0.155536 0.057305 -0.218535 0.153902 -0.285846 0.194231 0.076874 -0.008851 -0.00000 -7.4178 2.4323 8.7665 11.7385 -256.9688 -189.7539 -298.1568 21.4451 20.0586 -1.6083 -8.6756 58.5393 -49.8637 21.4451 20.0586 -1.6083 -121.5493 4.2120 39.1337 68.4649 64.8185 171.4243 53.7404 -8.2390 -12.9969 -55.3352 -20033.8622 -5648.6566 -2819.4474 442.3690 50.6515 227.7440 93.4918 155.9478 -36.8101 -4147.9849 -4253.9464 -1615.6557 -80.8595 -108.5565 -13.9218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-09-10T00:00:00.000 0 Ru2du 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.0842727 RMSD=4.691e-09 Dipole=-2.9183966,0.956943,3.4490043 Quadrupole=-6.4501115,43.5225295,-37.072418,15.9439237,14.9130656,-1.1957473 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 2.405251 -0.254763 -0.279677 0 4.670069 -0.983131 -0.886255 0 1.945329 -0.151838 -2.668063 0 3.124913 -0.46915 1.860096 0 2.220186 -0.181615 3.053682 0 1.492486 -2.098734 -0.233602 0 0.427176 0.393499 0.249676 0 2.732524 1.780355 -0.297348 0 3.781307 -2.132129 2.1611 0 4.189666 -2.148058 3.180008 0 4.528681 -2.351527 1.387869 0 2.923836 -2.811493 2.08009 0 4.615468 0.522085 2.146774 0 4.963609 0.313955 3.166971 0 4.301115 1.568916 2.053139 0 5.351148 0.264894 1.373843 0 1.908373 -3.21553 -0.850308 0 2.876167 -3.136914 -1.350063 0 1.146034 -4.382759 -0.8362 0 1.516749 -5.275299 -1.342435 0 -0.082908 -4.378548 -0.175984 0 -0.703176 -5.277108 -0.147799 0 -0.522394 -3.199573 0.434928 0 -1.49156 -3.148966 0.932748 0 0.285304 -2.065536 0.388704 0 -0.088983 -0.753186 1.046829 0 -1.177064 -0.692893 1.199694 0 0.398094 -0.705494 2.03325 0 0.710519 1.621249 1.044083 0 1.129521 1.294969 2.008189 0 -0.201209 2.200168 1.25143 0 1.733171 2.467285 0.318034 0 1.695042 3.858171 0.27709 0 0.881225 4.39022 0.773137 0 2.702351 4.551522 -0.403802 0 2.689099 5.642829 -0.444295 0 3.708249 3.827945 -1.043287 0 4.502161 4.328296 -1.599761 0 3.686595 2.434789 -0.975666 0 4.430164 1.799521 -1.461634 0 -1.838801 1.188918 -0.609255 0 -0.448159 0.701309 -0.937966 0 0.088248 1.454879 -1.524732 0 -0.448991 -0.192806 -1.566561 0 -2.955364 0.317079 -0.52558 0 -2.875492 -1.0856 -0.843842 0 -1.933116 -1.495347 -1.201609 0 -3.954203 -1.911826 -0.72997 0 -3.860876 -2.970065 -0.987612 0 -5.231426 -1.423711 -0.292169 0 -6.351646 -2.261896 -0.15607 0 -6.248601 -3.32648 -0.380427 0 -7.580894 -1.746354 0.255318 0 -8.441778 -2.411167 0.356999 0 -7.719434 -0.386209 0.533372 0 -8.68549 0.013523 0.851436 0 -6.627332 0.490371 0.40733 0 -6.743133 1.897788 0.67578 0 -7.71467 2.288553 0.98838 0 -5.673438 2.731523 0.540008 0 -5.775075 3.801117 0.739836 0 -4.387328 2.234919 0.133606 0 -3.277654 3.080322 -0.027801 0 -3.396142 4.154165 0.136105 0 -2.040426 2.561937 -0.395006 0 -1.198025 3.243143 -0.534814 0 -4.231824 0.839197 -0.132253 0 -5.360229 -0.029887 -0.005176