Gaussian 16 4-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RwB97XD Gen SP #P wB97XD/Gen pseudo=read gfinput pop=nbo 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3238,-.1721,-.0713;-2.7224,-.2316,-2.5098;-2.0333,-.2009,2.3502;-4.4682,-.8684,.1929;-4.7727,-2.3295,-.0324;-1.4516,-2.0577,-.1994;-.2743,.4275,-.475;-2.5406,1.8969,-.0134;-5.23,-.5113,1.8066;-6.2518,-.9097,1.7566;-5.218,.5625,2.0294;-4.6219,-1.0386,2.5491;-5.6185,.0422,-.8782;-6.6235,-.3624,-.6996;-5.2771,-.1468,-1.9027;-5.5626,1.1166,-.6591;-1.9376,-3.2232,.2585;-2.9628,-3.1946,.6279;-1.197,-4.4036,.2115;-1.639,-5.3255,.5921;.0877,-4.379,-.3261;.6931,-5.2867,-.3763;.5904,-3.1651,-.8001;1.5942,-3.0936,-1.2207;-.2016,-2.0213,-.7273;.2538,-.6964,-1.2847;1.3496,-.6592,-1.3752;-.1842,-.6019,-2.2883;-.4692,1.6681,-1.2637;-.8835,1.3664,-2.2359;.4737,2.2098,-1.43;-1.4885,2.5435,-.5862;-1.3802,3.932,-.552;-.5175,4.4099,-1.0196;-2.3705,4.6898,.0775;-2.3035,5.7791,.1078;-3.4327,4.0192,.6811;-4.224,4.5569,1.2055;-3.4724,2.6283,.6198;-4.2699,2.0717,1.1072;1.943,1.1378,.5616;.523,.67,.7752;-.0338,1.4156,1.354;.4657,-.2489,1.3651;3.044,.2443,.5146;2.9128,-1.1696,.7577;1.9381,-1.5756,1.0206;3.9804,-2.0143,.6825;3.8465,-3.0814,.878;5.2959,-1.5359,.3633;6.4064,-2.3926,.2701;6.2662,-3.4635,.4365;7.6724,-1.8876,-.0272;8.5251,-2.5668,-.0969;7.8575,-.52,-.2324;8.8517,-.1289,-.4618;6.7763,.3747,-.1462;6.9384,1.7893,-.3433;7.9375,2.1711,-.5677;5.8778,2.6402,-.2492;6.0142,3.7147,-.395;4.5561,2.1558,.0416;3.4538,3.0183,.1566;3.6041,4.0948,.0439;2.184,2.513,.4149;1.3458,3.2058,.5197;4.3552,.754,.2354;5.4726,-.1341,.1505; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1411675.1.llarga3d.q/Gau-32775.inp" -scrdir="/sgetmp/1411675.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/trans_mer-2a/g_WBP97XD_TZVP_Cl/Ru2a_wB97XD_TZVP_ nproc=16 mem=3Gb #P wB97XD/Gen pseudo=read gfinput pop=nbo 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=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 99/5=1,9=1/99 Ru2a 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 102 35 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt (5D, 7F) 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 42 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 43 44 47 49 52 54 56 59 61 64 66 6 7 8 5 4 1 def2TZVP 2 3 S 7 1.00 6.9507990945e+04 1.0426156880e+04 2.3732334061e+03 6.7156420071e+02 2.1841999790e+02 7.7572249714e+01 2.8888815277e+01 5.4314897497e-04 4.1990463961e-03 2.1592141679e-02 8.4598850094e-02 2.4757249724e-01 4.7016930228e-01 3.7436370716e-01 S 3 1.00 1.2710527185e+02 3.9339582961e+01 7.6740679989e+00 2.5182166603e-02 1.0786112456e-01 -2.7408821574e-01 S 2 1.00 3.8745627630e+00 1.8385832573e+00 1.3213875014e+00 6.8636955368e-01 S 1 1.00 5.0229057542e-01 1.0000000000e+00 S 1 1.00 1.7962723420e-01 1.0000000000e+00 S 1 1.00 6.1133095854e-02 1.0000000000e+00 P 5 1.00 6.6650423284e+02 1.5764241690e+02 5.0262520978e+01 1.8536078105e+01 7.2940532777e+00 2.3632663836e-03 1.8879300374e-02 8.7206341273e-02 2.5285612970e-01 4.3507154820e-01 P 1 1.00 2.9433248995e+00 3.5026513165e-01 P 1 1.00 1.0404970818e+00 1.0000000000e+00 P 1 1.00 3.8456415080e-01 1.0000000000e+00 P 1 1.00 1.3069642732e-01 1.0000000000e+00 P 1 1.00 3.5381580722e-02 1.0000000000e+00 D 2 1.00 4.6100000000e+00 1.0110000000e+00 2.0000000000e-01 1.0000000000e+00 D 1 1.00 3.3900000000e-01 1.0000000000e+00 D 1 1.00 9.9601358790e-02 1.0000000000e+00 F 1 1.00 7.0600000000e-01 1.0000000000e+00 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 7 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 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 -0.0790232468 C31H29Cl2N3ORuS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3238,-.1721,.0713;2.7224,-.2316,2.5098;2.0333,-.2009,-2.3502;4.4682,-.8684,-.1929;4.7727,-2.3295,.0324;1.4516,-2.0577,.1994;.2743,.4275,.475;2.5406,1.8969,.0134;5.23,-.5113,-1.8066;6.2518,-.9097,-1.7566;5.2181,.5625,-2.0294;4.6219,-1.0386,-2.5491;5.6185,.0422,.8782;6.6235,-.3624,.6996;5.2771,-.1468,1.9027;5.5626,1.1166,.6591;1.9376,-3.2232,-.2585;2.9628,-3.1946,-.6279;1.197,-4.4035,-.2115;1.639,-5.3255,-.5921;-.0877,-4.379,.3261;-.6931,-5.2867,.3763;-.5904,-3.1651,.8001;-1.5942,-3.0936,1.2207;.2016,-2.0212,.7273;-.2538,-.6964,1.2847;-1.3496,-.6592,1.3752;.1842,-.6019,2.2883;.4692,1.6681,1.2637;.8835,1.3664,2.2359;-.4737,2.2097,1.43;1.4884,2.5435,.5862;1.3802,3.932,.552;.5175,4.4099,1.0196;2.3705,4.6898,-.0775;2.3035,5.7791,-.1078;3.4327,4.0192,-.6811;4.224,4.5569,-1.2055;3.4724,2.6283,-.6198;4.2699,2.0717,-1.1072;-1.943,1.1378,-.5616;-.523,.67,-.7752;.0338,1.4156,-1.354;-.4657,-.2489,-1.3651;-3.044,.2443,-.5146;-2.9128,-1.1696,-.7577;-1.9381,-1.5756,-1.0206;-3.9804,-2.0143,-.6825;-3.8465,-3.0814,-.878;-5.2959,-1.5359,-.3633;-6.4064,-2.3926,-.2701;-6.2662,-3.4635,-.4365;-7.6724,-1.8876,.0272;-8.5251,-2.5668,.0969;-7.8574,-.52,.2324;-8.8517,-.1289,.4618;-6.7763,.3747,.1462;-6.9384,1.7893,.3433;-7.9375,2.1711,.5677;-5.8778,2.6402,.2492;-6.0142,3.7147,.395;-4.5561,2.1558,-.0416;-3.4538,3.0183,-.1566;-3.6041,4.0948,-.0439;-2.184,2.513,-.4149;-1.3458,3.2058,-.5197;-4.3552,.754,-.2353;-5.4727,-.1341,-.1505; 0.1531206 0.0517668 0.0427579 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1555 1555 1555 1555 1555 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2845.56777335243 -2845.03451656413 0.533256788296 -2828.10277946139 16.931737102741 -2816.63391568024 11.468863781151 -2847.36600541569 -30.732089735444 -2851.71123169559 -4.345226279904 -2851.91879287385 -0.207561178264 -2852.01811867080 -0.099325796949 -2852.02477054831 -0.006651877511 -2852.02730577275 -0.002535224432 -2852.02804443495 -0.000738662202 -2852.02814453594 -0.000100100988 -2852.02815394873 -0.000009412790 -2852.02815649810 -0.000002549377 -2852.02815708760 -0.000000589500 -2852.02815719865 -0.000000111047 -2852.02815722159 -0.000000022943 -2852.02815723018 -0.000000008586 -2852.02815723175 -0.000000001572 -2852.02815723258 -0.000000000829 -2852.02815723275 -0.000000000173 -2852.02815723 21 2.780881959068e+03 -1.768688670457e+04 6.549232720710e+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. PT45892.100S Fri Jul 4 23:44:36 2025 -101.59422 -101.59218 -89.13901 -19.20199 -14.49770 -14.49561 -14.48009 -10.36205 -10.35269 -10.34976 -10.33469 -10.33376 -10.33302 -10.32823 -10.32494 -10.32384 -10.32317 -10.31920 -10.31832 -10.31590 -10.31530 -10.31406 -10.31369 -10.31331 -10.31327 -10.30974 -10.30622 -10.30619 -10.30600 -10.30548 -10.30519 -10.30470 -10.30423 -10.30391 -10.30361 -10.30339 -10.30220 -10.30037 -9.48012 -9.47801 -8.15449 -7.22313 -7.22112 -7.21978 -7.21956 -7.21761 -7.21744 -6.10207 -6.10194 -6.09780 -3.09369 -1.93425 -1.93122 -1.92601 -1.10489 -1.09109 -1.07432 -1.05267 -1.00721 -0.96625 -0.94495 -0.93383 -0.91841 -0.91577 -0.91400 -0.89320 -0.88481 -0.88257 -0.86030 -0.84663 -0.83631 -0.82496 -0.81576 -0.81240 -0.80743 -0.79803 -0.76432 -0.75771 -0.74364 -0.73770 -0.73358 -0.72829 -0.72061 -0.71425 -0.69984 -0.68773 -0.65083 -0.64534 -0.62607 -0.62184 -0.61925 -0.61605 -0.61026 -0.60586 -0.59347 -0.58618 -0.58116 -0.57607 -0.56796 -0.56379 -0.55491 -0.54696 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0.26171 0.26443 0.26952 0.27205 0.27481 0.27602 0.28159 0.28412 0.28621 0.28914 0.29081 0.29368 0.29708 0.30043 0.30362 0.30381 0.30737 0.30978 0.31243 0.31473 0.31658 0.31820 0.32064 0.32288 0.32758 0.33006 0.33032 0.33322 0.33479 0.33618 0.33778 0.34009 0.34160 0.34466 0.34612 0.34641 0.34789 0.35159 0.35321 0.35539 0.35743 0.35948 0.36049 0.36350 0.36493 0.36909 0.37285 0.37374 0.37868 0.38100 0.38264 0.38417 0.38744 0.39116 0.39239 0.39476 0.39582 0.39934 0.40032 0.40308 0.40730 0.40774 0.41201 0.41474 0.41612 0.41978 0.42133 0.42231 0.42700 0.42983 0.43093 0.43300 0.43578 0.43740 0.43892 0.44257 0.44509 0.44597 0.45109 0.45270 0.45408 0.45761 0.46282 0.46528 0.46806 0.47088 0.47443 0.47699 0.47812 0.48090 0.48331 0.48509 0.48594 0.48691 0.49179 0.49498 0.49788 0.50007 0.50221 0.50514 0.50757 0.50889 0.51168 0.51370 0.51903 0.52052 0.52322 0.52715 0.52801 0.53094 0.53351 0.53571 0.54169 0.54474 0.54846 0.55352 0.55516 0.55690 0.55896 0.55973 0.56254 0.56530 0.56691 0.56944 0.57298 0.57364 0.57753 0.57913 0.58322 0.58622 0.58799 0.58887 0.59046 0.59074 0.59841 0.60149 0.60391 0.60563 0.60927 0.61215 0.61284 0.61554 0.61760 0.62441 0.62503 0.62929 0.63436 0.63764 0.63913 0.64099 0.64939 0.65189 0.65395 0.65846 0.66044 0.66268 0.66974 0.67343 0.67635 0.68100 0.68197 0.68695 0.68818 0.68975 0.69285 0.69898 0.70140 0.70231 0.70401 0.70819 0.71221 0.71506 0.71630 0.72372 0.72546 0.72907 0.72965 0.73265 0.73524 0.74040 0.74296 0.74575 0.74822 0.75117 0.75372 0.75589 0.75965 0.76210 0.76376 0.76892 0.77192 0.77459 0.77698 0.77945 0.78389 0.78487 0.78836 0.79004 0.79134 0.79991 0.80180 0.80588 0.80831 0.80956 0.81368 0.81481 0.81940 0.82175 0.82548 0.82822 0.82939 0.83216 0.83509 0.83712 0.84051 0.84269 0.84528 0.84769 0.85210 0.85656 0.86010 0.86354 0.86393 0.87063 0.87313 0.87446 0.88073 0.88132 0.88464 0.88741 0.88911 0.89270 0.89770 0.89820 0.90193 0.90495 0.90819 0.91336 0.91552 0.91780 0.92095 0.92401 0.92680 0.93026 0.93618 0.93943 0.94151 0.94692 0.95095 0.95480 0.95983 0.96300 0.96512 0.96599 0.97160 0.97609 0.98539 0.98617 0.99315 0.99460 0.99752 1.00288 1.00692 1.01271 1.01775 1.01913 1.02098 1.02327 1.03145 1.03210 1.04200 1.04283 1.04454 1.05023 1.05672 1.06142 1.06352 1.06717 1.07095 1.07498 1.07974 1.08494 1.08927 1.09452 1.09684 1.10051 1.10197 1.10648 1.10916 1.11359 1.12888 1.13228 1.13518 1.13840 1.14307 1.14540 1.15011 1.15368 1.15662 1.16663 1.16755 1.17007 1.17465 1.17572 1.18587 1.19133 1.19234 1.20103 1.20449 1.20730 1.21015 1.21334 1.21558 1.21827 1.22687 1.22931 1.23171 1.23698 1.23966 1.25015 1.25393 1.25578 1.26248 1.26721 1.27075 1.27790 1.28245 1.29073 1.29226 1.29657 1.29920 1.30868 1.31017 1.31367 1.31486 1.32442 1.33108 1.33502 1.33820 1.33869 1.34551 1.34651 1.34865 1.35283 1.36221 1.36273 1.37084 1.37243 1.37958 1.38224 1.38681 1.38880 1.39192 1.39799 1.40380 1.40581 1.41220 1.42152 1.42647 1.42806 1.43073 1.43538 1.43935 1.44659 1.44850 1.45305 1.45683 1.46452 1.46900 1.47927 1.48560 1.48947 1.49769 1.49959 1.50487 1.51090 1.51761 1.52344 1.52413 1.52773 1.53433 1.53815 1.54228 1.54618 1.54709 1.55258 1.55612 1.56250 1.56498 1.56866 1.57015 1.57585 1.57836 1.58226 1.58621 1.58817 1.59086 1.59590 1.60417 1.60738 1.61066 1.61454 1.61713 1.61941 1.62194 1.62689 1.63151 1.63473 1.63888 1.64285 1.64590 1.64691 1.65055 1.65267 1.65761 1.66340 1.67070 1.67504 1.67869 1.67979 1.68069 1.69146 1.69556 1.69670 1.70337 1.70612 1.71156 1.71473 1.71675 1.71926 1.72813 1.73051 1.73412 1.73711 1.74317 1.74422 1.74883 1.75435 1.75854 1.75927 1.76286 1.76617 1.76935 1.76963 1.77612 1.77815 1.78035 1.78132 1.78870 1.79345 1.79539 1.79690 1.79997 1.80842 1.80951 1.81520 1.81755 1.81937 1.82607 1.82828 1.83362 1.83450 1.83889 1.84340 1.84605 1.84887 1.85474 1.85609 1.86046 1.86468 1.86952 1.87631 1.88048 1.88746 1.89634 1.89840 1.90617 1.90977 1.91195 1.91748 1.92184 1.92777 1.93588 1.94141 1.94427 1.94656 1.95332 1.95677 1.95923 1.96281 1.97435 1.97679 1.98424 1.98769 1.98971 2.00357 2.00951 2.01871 2.02145 2.02948 2.03259 2.03350 2.03521 2.04308 2.04888 2.05751 2.05963 2.06410 2.06601 2.06948 2.07879 2.08322 2.08815 2.09489 2.10202 2.10380 2.10822 2.11280 2.11642 2.11657 2.12317 2.13312 2.13835 2.14056 2.14303 2.14990 2.16452 2.16742 2.16962 2.17203 2.17474 2.17938 2.18238 2.18635 2.18972 2.19691 2.20021 2.20698 2.20954 2.21517 2.22004 2.22236 2.22534 2.22794 2.22831 2.23265 2.23662 2.23803 2.24021 2.24368 2.24522 2.24758 2.25063 2.25530 2.25731 2.25997 2.26567 2.26758 2.27184 2.27337 2.27617 2.28117 2.28286 2.28685 2.29034 2.29468 2.29811 2.30149 2.30517 2.30791 2.31069 2.31432 2.31555 2.32253 2.32469 2.33294 2.33579 2.33609 2.34070 2.34645 2.35051 2.35394 2.35951 2.36324 2.37101 2.37369 2.37968 2.38112 2.38538 2.39448 2.40089 2.40182 2.41299 2.41985 2.42103 2.42592 2.42766 2.43527 2.44125 2.44547 2.44753 2.45420 2.45842 2.46301 2.46442 2.47107 2.48096 2.48388 2.48594 2.49462 2.50183 2.50737 2.51622 2.52063 2.52459 2.52687 2.52995 2.53287 2.54566 2.54886 2.55244 2.55759 2.56236 2.56826 2.57406 2.57810 2.58800 2.59697 2.59887 2.60311 2.60461 2.60875 2.62449 2.62683 2.62980 2.63016 2.63339 2.64107 2.64343 2.64975 2.65054 2.65673 2.66155 2.66339 2.66784 2.66925 2.67553 2.67686 2.68291 2.68841 2.69203 2.69262 2.69696 2.70195 2.70413 2.70643 2.71098 2.71617 2.71877 2.72084 2.72366 2.72839 2.73323 2.73561 2.74005 2.74267 2.74891 2.74963 2.75461 2.75793 2.75897 2.76260 2.76623 2.77105 2.77531 2.77675 2.77920 2.78377 2.78637 2.78900 2.79307 2.79434 2.79835 2.80392 2.80741 2.80773 2.81234 2.82001 2.82123 2.82647 2.82843 2.83128 2.83565 2.84117 2.84225 2.84979 2.85311 2.85848 2.86025 2.86341 2.86926 2.87662 2.87791 2.87934 2.88063 2.88555 2.89056 2.89481 2.89756 2.89917 2.90270 2.90571 2.90836 2.90867 2.91964 2.92260 2.92302 2.92528 2.93323 2.93496 2.93562 2.93941 2.94480 2.95020 2.95448 2.95693 2.95865 2.96612 2.97264 2.97398 2.97642 2.98360 2.99003 2.99486 3.00086 3.00996 3.01161 3.01750 3.02161 3.02315 3.02500 3.02988 3.03843 3.04002 3.04823 3.05329 3.05443 3.05786 3.06124 3.06686 3.07107 3.07301 3.07996 3.08252 3.08782 3.09007 3.09335 3.09374 3.10145 3.10841 3.11174 3.11819 3.12091 3.12256 3.12589 3.13156 3.13599 3.14078 3.14148 3.14661 3.14942 3.15195 3.15482 3.15960 3.16009 3.16529 3.16800 3.17120 3.17463 3.18225 3.18544 3.18720 3.19447 3.20107 3.20364 3.20547 3.21059 3.21178 3.21554 3.21928 3.22203 3.22441 3.22926 3.23772 3.23858 3.24139 3.24268 3.24437 3.24598 3.25027 3.25289 3.25385 3.25699 3.26155 3.26343 3.26696 3.27091 3.27157 3.27964 3.28114 3.28689 3.28872 3.29189 3.29815 3.30234 3.30511 3.30887 3.31879 3.32185 3.32755 3.33018 3.33265 3.33968 3.34397 3.34606 3.34723 3.35201 3.35870 3.36076 3.36976 3.37586 3.37661 3.37827 3.38027 3.38746 3.38968 3.39316 3.39673 3.40077 3.40416 3.41032 3.41812 3.41956 3.42323 3.42769 3.43048 3.43511 3.43857 3.44294 3.44464 3.44762 3.45272 3.46042 3.46228 3.46669 3.47230 3.47817 3.48113 3.48464 3.48928 3.49591 3.49721 3.50034 3.50251 3.50633 3.51021 3.51266 3.52023 3.52291 3.52537 3.52764 3.53638 3.54131 3.54393 3.54634 3.55529 3.55755 3.56108 3.56206 3.56609 3.57113 3.57418 3.57559 3.57965 3.58325 3.58593 3.59240 3.59978 3.60470 3.60878 3.61273 3.62028 3.62362 3.62763 3.62914 3.63475 3.64285 3.64487 3.65476 3.65729 3.65886 3.66358 3.66834 3.67048 3.67466 3.67836 3.68231 3.68899 3.69529 3.69850 3.70282 3.70801 3.71192 3.71756 3.72247 3.72733 3.72762 3.73268 3.73791 3.74636 3.74680 3.75355 3.75785 3.76472 3.76900 3.77240 3.77916 3.78421 3.79505 3.79884 3.80633 3.81491 3.81919 3.82166 3.83079 3.83247 3.84734 3.86383 3.87154 3.87501 3.88048 3.88913 3.89735 3.90301 3.91373 3.91875 3.92074 3.92693 3.93994 3.94211 3.94756 3.95715 3.96379 3.96803 3.97657 3.98174 3.98700 3.99003 3.99527 3.99944 4.00316 4.01546 4.02414 4.03456 4.04623 4.04917 4.06395 4.07436 4.07679 4.08405 4.08947 4.09669 4.10491 4.11959 4.12459 4.13837 4.14332 4.14940 4.15101 4.16786 4.17796 4.17982 4.18356 4.19063 4.19618 4.20695 4.21173 4.21916 4.22055 4.23002 4.23940 4.24835 4.25649 4.26090 4.26482 4.26687 4.28075 4.28396 4.28674 4.29399 4.30133 4.30615 4.31304 4.31749 4.32470 4.33167 4.33520 4.34140 4.34730 4.35263 4.35406 4.36786 4.37095 4.37695 4.37871 4.38846 4.39015 4.39265 4.39679 4.40263 4.40731 4.41015 4.42135 4.43205 4.43573 4.44147 4.44774 4.46394 4.46770 4.47190 4.47369 4.48304 4.49234 4.49343 4.50162 4.50357 4.51597 4.52553 4.53294 4.54847 4.55796 4.56583 4.57739 4.59302 4.59755 4.59886 4.60897 4.61822 4.63278 4.65480 4.65918 4.67000 4.67476 4.67746 4.69432 4.70117 4.70555 4.71651 4.73314 4.73770 4.74345 4.75023 4.80503 4.81472 4.83139 4.84826 4.85566 4.86728 4.87805 4.89304 4.90210 4.91516 4.93289 4.93941 4.95247 4.98299 4.98970 4.99386 4.99718 5.00997 5.01373 5.02965 5.04753 5.05352 5.07718 5.08258 5.08862 5.09623 5.10330 5.10626 5.12933 5.13633 5.14316 5.16229 5.17700 5.18646 5.21729 5.22181 5.22962 5.24770 5.24982 5.26640 5.27609 5.28971 5.29505 5.30171 5.31408 5.32375 5.33113 5.33567 5.34894 5.36256 5.36771 5.37382 5.39228 5.40061 5.40950 5.41722 5.44156 5.46230 5.47206 5.48282 5.50203 5.52359 5.53333 5.55193 5.56566 5.57458 5.58389 5.59415 5.60533 5.61340 5.62531 5.63152 5.66483 5.68724 5.74783 5.75290 5.81923 5.82717 5.86117 5.86779 5.88360 5.90634 5.92131 5.92525 5.93580 5.96684 5.99728 6.02667 6.11630 6.17447 6.19295 6.37382 6.47708 6.54066 6.84048 6.86139 7.02633 9.49385 9.53589 9.61103 11.12372 11.14478 11.20920 11.22443 11.29503 11.31530 20.73828 22.14961 22.36215 22.39858 22.46533 22.47003 22.66443 22.68401 22.69125 22.70924 22.71944 22.72578 22.74487 22.79113 22.81883 22.83043 22.85094 22.90844 22.97358 22.98142 23.02914 23.04558 23.06553 23.10320 23.13018 23.17802 23.22559 23.25245 23.27804 23.47168 23.59071 24.15275 25.78683 25.89955 29.50060 32.83690 32.86911 32.98979 43.92586 97.09927 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 0.187121 -0.589974 -0.573422 0.538362 -0.565716 -0.057816 -0.058779 -0.064798 -0.368690 0.152487 0.134810 0.193371 -0.363833 0.149436 0.200162 0.123134 0.000486 0.171444 -0.130770 0.137483 -0.081786 0.135710 -0.276294 0.160297 0.159480 -0.186337 0.170164 0.192463 -0.217521 0.211451 0.167349 0.207029 -0.267279 0.151167 -0.092213 0.142065 -0.130060 0.139903 -0.023035 0.089064 0.332150 -0.388069 0.218751 0.228359 0.039369 -0.332262 0.174186 -0.256374 0.111865 0.146115 -0.174044 0.115202 -0.092883 0.121314 -0.164963 0.114955 0.126811 -0.201028 0.111558 -0.169734 0.109838 0.078256 -0.170923 0.108853 -0.284115 0.160929 0.081334 -0.011566 -0.00000 -4.2312 4.4954 -0.1770 6.1761 -233.9712 -218.8554 -290.0386 25.1803 -17.5686 3.8189 13.6505 28.7663 -42.4168 25.1803 -17.5686 3.8189 105.5658 24.3457 5.1680 24.5427 85.7651 -33.5598 54.1048 -2.8872 -13.2589 -9.4122 -20693.9505 -6228.5488 -2059.5279 443.3964 -536.7384 245.8981 49.0696 -62.1642 10.6466 -4829.5926 -4532.8137 -1622.7493 46.6078 -123.3762 -14.4008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-07-04T00:00:00.000 0 Ru2a 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.0281572 RMSD=6.998e-09 Dipole=1.6646999,1.7686387,0.0696202 Quadrupole=10.1488118,21.387059,-31.5358708,-18.7209031,-13.0618134,-2.8392586 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 -2.323772 -0.1721 -0.071313 0 -2.722354 -0.231627 -2.509758 0 -2.033341 -0.200945 2.350201 0 -4.468244 -0.868428 0.192861 0 -4.772734 -2.32953 -0.032443 0 -1.451633 -2.057698 -0.199437 0 -0.274331 0.427488 -0.47497 0 -2.54064 1.896864 -0.013441 0 -5.23001 -0.511255 1.806579 0 -6.25178 -0.909677 1.7566 0 -5.218051 0.562506 2.029367 0 -4.621875 -1.038578 2.549137 0 -5.618494 0.042244 -0.878249 0 -6.623472 -0.362447 -0.699628 0 -5.277102 -0.14678 -1.9027 0 -5.562593 1.116615 -0.659107 0 -1.937572 -3.223224 0.258477 0 -2.9628 -3.194645 0.627936 0 -1.197013 -4.403548 0.211514 0 -1.638989 -5.325469 0.59209 0 0.087733 -4.378965 -0.326056 0 0.693114 -5.286738 -0.376285 0 0.590362 -3.165066 -0.800102 0 1.594202 -3.093603 -1.220691 0 -0.201585 -2.021248 -0.727276 0 0.253812 -0.696353 -1.284695 0 1.349632 -0.659217 -1.3752 0 -0.184204 -0.601875 -2.288312 0 -0.469172 1.668056 -1.263742 0 -0.883548 1.366387 -2.235919 0 0.473678 2.209747 -1.429961 0 -1.488448 2.543527 -0.586177 0 -1.380184 3.931966 -0.551974 0 -0.517532 4.409894 -1.019566 0 -2.370516 4.689782 0.077514 0 -2.303499 5.779133 0.107804 0 -3.432704 4.019171 0.68114 0 -4.223974 4.556869 1.205517 0 -3.472441 2.628307 0.619809 0 -4.269876 2.071695 1.107157 0 1.942978 1.137794 0.561633 0 0.523022 0.669976 0.775159 0 -0.033786 1.415553 1.353987 0 0.465699 -0.248883 1.365059 0 3.044027 0.244257 0.514596 0 2.912773 -1.169564 0.757744 0 1.938052 -1.575617 1.02059 0 3.980421 -2.014281 0.682509 0 3.846502 -3.081352 0.878005 0 5.295858 -1.535913 0.363331 0 6.406444 -2.392597 0.270097 0 6.266187 -3.463514 0.436504 0 7.672372 -1.887565 -0.027199 0 8.525143 -2.566785 -0.096932 0 7.857448 -0.520026 -0.232449 0 8.851731 -0.128872 -0.46184 0 6.776284 0.374694 -0.146185 0 6.938417 1.789313 -0.343273 0 7.937494 2.171118 -0.567734 0 5.877832 2.640225 -0.249205 0 6.0142 3.714679 -0.394983 0 4.556132 2.155807 0.04157 0 3.453831 3.018301 0.156631 0 3.604101 4.094765 0.043855 0 2.183973 2.512979 0.414888 0 1.345841 3.205798 0.519709 0 4.355152 0.753958 0.235349 0 5.472651 -0.134102 0.150456