Gaussian 16 17-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 195 C1[X(C31H29ClN3ORuS)] RwB97XD Gen SP #P wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 598.9392 1 1 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;43;44;46;48;49;51;53;54;56;58;60;61;63;65;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;41;42;45;47;50;52;55;57;59;62;64/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3818,.0157,-.5706;-1.8995,-1.1552,-2.5785;-4.5503,-.6734,-.7144;-5.2719,-.9038,.593;-2.6898,1.4856,.8933;-.3463,.8135,-.28;-1.7843,-1.2839,.8469;-4.8759,-2.1391,-1.7262;-5.9559,-2.3246,-1.6586;-4.306,-2.9637,-1.2815;-4.5263,-1.9654,-2.7502;-5.4891,.5661,-1.6502;-6.5336,.2299,-1.7071;-5.0442,.6751,-2.6493;-5.4213,1.5057,-1.0865;-3.717,1.5453,1.7647;-4.4521,.7384,1.6918;-3.8321,2.5774,2.6934;-4.6843,2.5907,3.3744;-2.8504,3.5671,2.7372;-2.9131,4.3859,3.4568;-1.7718,3.4839,1.8522;-.9708,4.225,1.8692;-1.7182,2.4344,.9396;-.5943,2.2596,-.0499;-.8766,2.7003,-1.0205;.3134,2.7805,.2943;.1588,.1765,.9681;1.2511,.0844,.9512;-.0806,.8351,1.8172;-.4945,-1.1437,1.2544;.1397,-2.1368,1.9954;1.1886,-2.0065,2.2661;-.5753,-3.2723,2.3805;-.0927,-4.0623,2.9591;-1.9211,-3.3645,2.0273;-2.5363,-4.2114,2.3338;-2.4938,-2.3541,1.2617;-3.5508,-2.3685,.9988;.5743,.5794,-1.4557;.1265,1.122,-2.2979;.4862,-.4806,-1.7063;2.0027,1.0044,-1.2396;2.3652,2.3387,-1.4798;1.6172,3.0293,-1.8779;3.6559,2.8023,-1.2502;3.9086,3.8454,-1.4528;4.6505,1.9357,-.7661;5.9894,2.3876,-.5042;6.2268,3.4381,-.6872;6.9447,1.5327,-.0413;7.9589,1.8894,.1533;6.6499,.1468,.1984;7.622,-.7514,.6728;8.6323,-.3843,.8679;7.3117,-2.0941,.8909;8.0822,-2.7762,1.2564;6.025,-2.5709,.6405;5.7875,-3.6245,.8062;5.021,-1.7082,.1675;3.6897,-2.1632,-.1144;3.4605,-3.2222,.0292;2.7251,-1.3129,-.5715;1.7357,-1.7146,-.7907;2.9907,.0881,-.7907;4.3203,.5625,-.5386;5.327,-.3313,-.0582; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432616.1.llarga3d.q/Gau-22731.inp" -scrdir="/sgetmp/1432616.1.llarga3d.q/" chk=/users/iroca/tfm/ts/2a-2b/Ru2bcl_wB97XD_tzvpd_cl_smd.chk nproc=32 mem=5Gb #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 67 102 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 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 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 (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) 1 8 12 16 18 20 22 24 25 28 31 32 34 36 38 40 43 44 46 48 49 51 53 54 56 58 60 61 63 65 66 67 9 10 11 13 14 15 17 19 21 23 26 27 29 30 33 35 37 39 41 42 45 47 50 52 55 57 59 62 64 5 6 7 4 3 Def2TZVP 2 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 16 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 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 6 No pseudopotential on this center. 50 1 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 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 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 6 No pseudopotential on this center. 62 1 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 6 No pseudopotential on this center. 67 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 67 67 67 1.00e+00 60 T Grimme-D2 -0.0734644381 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C31H29ClN3ORuS(1+) 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 0 598.9392 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;43;44;46;48;49;51;53;54;56;58;60;61;63;65;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;41;42;45;47;50;52;55;57;59;62;64/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3818,.0157,-.5706;-1.8995,-1.1552,-2.5785;-4.5503,-.6734,-.7144;-5.2719,-.9038,.593;-2.6898,1.4856,.8933;-.3463,.8135,-.28;-1.7843,-1.2839,.8469;-4.8759,-2.1391,-1.7262;-5.9559,-2.3246,-1.6586;-4.306,-2.9637,-1.2816;-4.5263,-1.9654,-2.7502;-5.4891,.5661,-1.6502;-6.5336,.2299,-1.7071;-5.0442,.6751,-2.6493;-5.4213,1.5057,-1.0865;-3.717,1.5453,1.7647;-4.4521,.7384,1.6918;-3.8321,2.5774,2.6934;-4.6843,2.5907,3.3744;-2.8504,3.5671,2.7372;-2.9131,4.3859,3.4568;-1.7718,3.4839,1.8522;-.9708,4.225,1.8692;-1.7181,2.4344,.9396;-.5943,2.2596,-.0499;-.8766,2.7003,-1.0205;.3134,2.7805,.2943;.1588,.1765,.9681;1.2511,.0844,.9512;-.0806,.8351,1.8171;-.4945,-1.1437,1.2543;.1397,-2.1368,1.9954;1.1886,-2.0065,2.2661;-.5752,-3.2723,2.3805;-.0927,-4.0623,2.9591;-1.9211,-3.3645,2.0273;-2.5363,-4.2114,2.3338;-2.4938,-2.3541,1.2617;-3.5508,-2.3686,.9988;.5743,.5794,-1.4557;.1265,1.122,-2.2979;.4862,-.4806,-1.7063;2.0027,1.0044,-1.2396;2.3652,2.3387,-1.4798;1.6172,3.0293,-1.8779;3.6559,2.8023,-1.2502;3.9086,3.8454,-1.4528;4.6505,1.9357,-.7661;5.9894,2.3876,-.5042;6.2269,3.4381,-.6872;6.9447,1.5326,-.0413;7.9589,1.8894,.1533;6.6499,.1468,.1984;7.622,-.7514,.6729;8.6323,-.3843,.8679;7.3117,-2.0941,.8909;8.0821,-2.7762,1.2564;6.025,-2.5709,.6405;5.7875,-3.6245,.8062;5.021,-1.7082,.1675;3.6897,-2.1632,-.1144;3.4605,-3.2222,.0292;2.7251,-1.3129,-.5715;1.7357,-1.7146,-.7907;2.9906,.0881,-.7907;4.3203,.5625,-.5386;5.327,-.3313,-.0582; 0.1683169 0.0506592 0.0468030 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= 1520 1518 1519 1520 1520 MxSgAt= 67 MxSgA2= 67. 1 Closed 1 1 1 -2386.33748490578 -2387.91285769954 -1.575372793762 -2390.58580136467 -2.672943665128 -2390.92628105667 -0.340479692003 -2391.63811569864 -0.711834641965 -2391.66343923413 -0.025323535499 -2391.66866838357 -0.005229149432 -2391.66991027099 -0.001241887419 -2391.67031527686 -0.000405005876 -2391.67038636585 -0.000071088993 -2391.67041203226 -0.000025666401 -2391.67043055209 -0.000018519836 -2391.67043951183 -0.000008959738 -2391.67044186499 -0.000002353161 -2391.67044219065 -0.000000325661 -2391.67044223629 -0.000000045640 -2391.67044224363 -0.000000007335 -2391.67044224617 -0.000000002545 -2391.67044224673 -0.000000000556 -2391.67044224738 -0.000000000649 -2391.67044224726 0.000000000112 -2391.67044225 21 2.321037814684e+03 -1.543621053322e+04 5.779973550926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 671088640 LenX= 666069567 LenY= 663590517 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. PT43145.900S 2025-09-17T19:28:45.000 -101.62717 -89.16152 -19.23547 -14.50868 -14.50287 -14.49676 -10.35928 -10.35807 -10.34517 -10.34164 -10.33749 -10.33591 -10.32473 -10.32137 -10.32063 -10.31543 -10.31426 -10.31277 -10.31224 -10.31127 -10.31122 -10.31019 -10.30976 -10.30968 -10.30907 -10.30861 -10.30790 -10.30756 -10.29871 -10.29778 -10.29764 -10.29727 -10.29634 -10.29616 -10.29608 -10.29583 -10.29492 -9.51337 -8.17805 -7.25605 -7.25349 -7.25262 -6.12582 -6.12512 -6.12134 -3.12126 -1.96358 -1.95686 -1.95376 -1.13726 -1.09482 -1.08316 -1.05561 -1.00254 -0.96101 -0.93912 -0.92425 -0.92228 -0.91259 -0.90988 -0.90588 -0.89646 -0.87724 -0.85408 -0.84653 -0.84075 -0.82895 -0.82491 -0.82086 -0.80155 -0.76025 -0.75174 -0.74923 -0.73168 -0.72621 -0.72485 -0.71888 -0.71548 -0.70878 -0.68652 -0.64267 -0.64077 -0.63042 -0.61714 -0.61317 -0.60943 -0.60421 -0.59861 -0.58703 -0.58311 -0.58178 -0.57233 -0.57160 -0.56449 -0.55502 -0.55254 -0.55041 -0.54389 -0.53411 -0.53107 -0.52931 -0.52718 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0.29483 0.29827 0.30053 0.30373 0.30555 0.30870 0.31128 0.31410 0.31537 0.31754 0.31802 0.32074 0.32331 0.32665 0.32946 0.33045 0.33459 0.33621 0.33701 0.33976 0.34158 0.34422 0.34493 0.34826 0.35213 0.35479 0.35680 0.35947 0.36224 0.36366 0.36544 0.36701 0.36993 0.37343 0.37751 0.37966 0.38159 0.38429 0.38764 0.38845 0.39222 0.39536 0.39693 0.39951 0.40272 0.40500 0.40549 0.40997 0.41143 0.41384 0.41597 0.42268 0.42397 0.42638 0.42825 0.43144 0.43436 0.43899 0.44214 0.44629 0.44668 0.44939 0.45169 0.45369 0.45553 0.46087 0.46670 0.46852 0.46946 0.47082 0.47208 0.47603 0.47861 0.48197 0.48291 0.48526 0.48662 0.48792 0.48958 0.49068 0.49369 0.49559 0.49793 0.49993 0.50307 0.50590 0.50899 0.51242 0.51534 0.51941 0.52002 0.52533 0.52542 0.53030 0.53659 0.53711 0.54046 0.54227 0.54384 0.54878 0.55072 0.55376 0.55630 0.55775 0.56079 0.56387 0.56598 0.56825 0.56978 0.57302 0.57557 0.58047 0.58147 0.58355 0.58841 0.59171 0.59267 0.59591 0.59675 0.59915 0.60081 0.60272 0.60875 0.61151 0.61535 0.61846 0.61939 0.62287 0.62690 0.63004 0.63239 0.63585 0.63942 0.65116 0.65254 0.65560 0.65670 0.66238 0.66578 0.66761 0.67143 0.67454 0.67759 0.68267 0.68562 0.68635 0.69360 0.69626 0.69826 0.70210 0.70498 0.70585 0.71012 0.71078 0.71857 0.72088 0.72282 0.72750 0.72993 0.73283 0.73539 0.74045 0.74212 0.74549 0.74982 0.75126 0.75415 0.75673 0.76153 0.76220 0.76528 0.77055 0.77268 0.77606 0.78046 0.78440 0.78507 0.78932 0.79178 0.79505 0.79636 0.79985 0.80360 0.80841 0.80929 0.81660 0.81760 0.82207 0.82435 0.82851 0.82889 0.83795 0.83980 0.84111 0.84235 0.84527 0.84612 0.84983 0.85225 0.85587 0.86171 0.86450 0.86584 0.86839 0.87525 0.88113 0.88286 0.88375 0.88818 0.89166 0.89596 0.89628 0.90207 0.90585 0.90795 0.91164 0.91326 0.91715 0.92195 0.92669 0.92775 0.93050 0.93575 0.94036 0.94193 0.94731 0.95051 0.95305 0.95699 0.96097 0.96861 0.97345 0.97691 0.97999 0.98194 0.98708 0.99016 0.99309 0.99619 1.00435 1.00868 1.01032 1.01696 1.01848 1.02625 1.03175 1.03781 1.03903 1.04283 1.04747 1.05551 1.05831 1.06480 1.06622 1.06744 1.07270 1.07864 1.08114 1.08635 1.08856 1.09745 1.09867 1.10336 1.10632 1.10898 1.12279 1.12651 1.12761 1.13100 1.13568 1.13909 1.14530 1.14720 1.15089 1.15483 1.15899 1.16421 1.16528 1.17264 1.17738 1.18390 1.18743 1.19023 1.19368 1.19813 1.20120 1.21028 1.21908 1.22128 1.22475 1.22690 1.23505 1.23908 1.24680 1.24918 1.25808 1.26025 1.26422 1.27127 1.27438 1.28093 1.28458 1.29116 1.29650 1.29942 1.30813 1.31216 1.31301 1.31984 1.32771 1.32929 1.33444 1.33731 1.33856 1.34334 1.34847 1.35341 1.35741 1.36027 1.36928 1.37486 1.37708 1.38022 1.38561 1.39394 1.39497 1.39585 1.40348 1.40497 1.41085 1.41395 1.41879 1.42558 1.42729 1.42986 1.43088 1.43888 1.45199 1.45417 1.45834 1.46753 1.47074 1.47310 1.48112 1.48420 1.49134 1.49501 1.50716 1.50974 1.51704 1.51879 1.52058 1.52742 1.53240 1.53560 1.53705 1.54374 1.54481 1.54990 1.55390 1.55736 1.55984 1.56326 1.56509 1.57234 1.57332 1.57653 1.58132 1.58471 1.58762 1.59352 1.60007 1.60290 1.60591 1.60902 1.61084 1.61527 1.61709 1.62238 1.62602 1.62828 1.63296 1.63561 1.64340 1.64448 1.64716 1.65391 1.65857 1.65959 1.66255 1.66870 1.67117 1.67594 1.67883 1.68221 1.68861 1.69057 1.69488 1.69854 1.70674 1.70870 1.71174 1.71669 1.72000 1.72096 1.72579 1.73090 1.73805 1.74250 1.74800 1.74893 1.75220 1.75592 1.75774 1.76267 1.76660 1.76956 1.77466 1.77816 1.77974 1.78336 1.78497 1.78600 1.79203 1.79416 1.79715 1.79911 1.79973 1.80445 1.81203 1.81525 1.81865 1.82169 1.82593 1.83112 1.83260 1.83801 1.84208 1.84584 1.85036 1.85776 1.86035 1.86705 1.86965 1.87618 1.87754 1.87964 1.88794 1.89326 1.89513 1.90236 1.90672 1.91946 1.92250 1.92848 1.93502 1.94140 1.94515 1.95131 1.95317 1.95648 1.96861 1.97258 1.97653 1.98021 1.98306 1.98904 1.99635 2.00460 2.01546 2.01871 2.02463 2.02746 2.02832 2.03426 2.03927 2.04238 2.04942 2.05447 2.05817 2.06236 2.06610 2.07207 2.07374 2.08388 2.08665 2.09394 2.09508 2.10273 2.10651 2.10948 2.11648 2.11953 2.12283 2.12749 2.13134 2.13652 2.14236 2.14376 2.14918 2.15240 2.16252 2.16660 2.17129 2.17743 2.17983 2.18565 2.19063 2.19436 2.19760 2.20228 2.20651 2.21022 2.21826 2.22149 2.22633 2.23029 2.23578 2.23854 2.23950 2.24313 2.24701 2.25137 2.25460 2.25491 2.26645 2.27393 2.27579 2.27688 2.28475 2.28570 2.28966 2.29245 2.29668 2.30074 2.30589 2.30771 2.31322 2.31452 2.31604 2.31991 2.32434 2.33224 2.33485 2.33784 2.34196 2.34725 2.34914 2.35741 2.36074 2.36883 2.37195 2.37249 2.38023 2.38625 2.38847 2.39391 2.39508 2.40086 2.40497 2.41248 2.41666 2.42887 2.43363 2.43943 2.44828 2.45192 2.45904 2.46221 2.47235 2.47355 2.48126 2.48381 2.48536 2.48903 2.49555 2.50064 2.51745 2.52278 2.52495 2.52755 2.53205 2.53407 2.53986 2.54316 2.54822 2.55293 2.55439 2.56413 2.56430 2.58179 2.58360 2.59185 2.60198 2.60413 2.60891 2.61230 2.61626 2.62066 2.62826 2.62890 2.63619 2.63731 2.64202 2.64617 2.65218 2.65821 2.66081 2.66371 2.66628 2.67116 2.67418 2.67749 2.68239 2.68508 2.68811 2.69034 2.69694 2.70061 2.70605 2.71136 2.71285 2.71850 2.72166 2.72802 2.73253 2.73790 2.74266 2.74693 2.75039 2.75118 2.75454 2.75810 2.76532 2.76741 2.77246 2.77497 2.77815 2.78000 2.78235 2.78534 2.79076 2.79254 2.79681 2.80296 2.80526 2.80833 2.81483 2.82004 2.82029 2.82671 2.83277 2.83369 2.83901 2.84441 2.84721 2.84776 2.85319 2.85508 2.85809 2.86371 2.86686 2.87321 2.87568 2.87820 2.88370 2.88587 2.89141 2.89398 2.89690 2.89863 2.90006 2.90446 2.90801 2.91458 2.91998 2.92283 2.92701 2.93110 2.93393 2.93628 2.94155 2.94830 2.95067 2.95384 2.95854 2.96706 2.96813 2.97664 2.98207 2.98580 2.99132 2.99286 2.99929 3.00196 3.00920 3.01046 3.01372 3.02195 3.02282 3.02543 3.03202 3.03663 3.03882 3.04161 3.05284 3.05479 3.06099 3.06400 3.06872 3.07298 3.07572 3.08357 3.08648 3.09205 3.09271 3.10035 3.10328 3.10837 3.11147 3.11412 3.11979 3.12183 3.12752 3.12938 3.13517 3.13757 3.14218 3.14660 3.14885 3.14989 3.15816 3.16083 3.16195 3.16944 3.17116 3.17776 3.17982 3.18383 3.18778 3.19526 3.19806 3.20221 3.20757 3.21032 3.21308 3.21667 3.21924 3.22261 3.22600 3.22810 3.22946 3.23451 3.23840 3.24052 3.24398 3.24573 3.24774 3.24988 3.25290 3.25560 3.26067 3.26233 3.26479 3.27056 3.27197 3.27810 3.28115 3.28660 3.29259 3.29635 3.30735 3.30797 3.31142 3.31383 3.31873 3.32137 3.32464 3.32724 3.33500 3.33610 3.34262 3.34529 3.35311 3.35559 3.35628 3.35810 3.36389 3.36557 3.37425 3.37998 3.38447 3.38923 3.39151 3.39387 3.39897 3.40314 3.40662 3.41201 3.41382 3.41591 3.42240 3.42788 3.43252 3.43335 3.43928 3.44364 3.44546 3.44766 3.44816 3.45431 3.45870 3.46007 3.46399 3.47170 3.47319 3.47923 3.48324 3.48795 3.49073 3.49497 3.49886 3.50208 3.50561 3.50661 3.50983 3.51579 3.52006 3.52365 3.52808 3.53504 3.53745 3.54327 3.54459 3.55110 3.55485 3.55647 3.56140 3.57109 3.57322 3.57475 3.57865 3.58089 3.58272 3.58514 3.59838 3.60587 3.60720 3.61377 3.61803 3.62001 3.62333 3.62858 3.63100 3.63592 3.64027 3.64676 3.65279 3.65848 3.65987 3.66415 3.66759 3.66806 3.67519 3.67872 3.68191 3.68440 3.68972 3.69373 3.69456 3.70173 3.70831 3.71480 3.72148 3.72725 3.73636 3.74050 3.74567 3.75034 3.75493 3.76126 3.76298 3.76814 3.77512 3.78899 3.79306 3.80032 3.80220 3.80626 3.81307 3.81619 3.82624 3.83604 3.84363 3.84982 3.85900 3.86670 3.87921 3.88422 3.89317 3.90265 3.91335 3.91840 3.92627 3.92995 3.93888 3.94525 3.94698 3.95188 3.96123 3.96774 3.97031 3.97438 3.97906 3.98874 3.98891 4.00048 4.01060 4.02070 4.02694 4.03987 4.04642 4.05519 4.05971 4.06931 4.07623 4.08433 4.09525 4.09803 4.10180 4.11765 4.12273 4.12819 4.13254 4.14221 4.14965 4.16185 4.16863 4.17512 4.18232 4.18551 4.18686 4.19174 4.20215 4.20681 4.21179 4.21386 4.22644 4.23074 4.24817 4.25746 4.25953 4.26421 4.27473 4.27616 4.28189 4.29057 4.29912 4.30068 4.30480 4.31671 4.31777 4.32319 4.32999 4.33681 4.33936 4.34792 4.34944 4.36276 4.36424 4.37516 4.38055 4.38519 4.39075 4.39206 4.39615 4.39946 4.40430 4.40684 4.41997 4.42711 4.44188 4.44508 4.45561 4.46162 4.46961 4.47130 4.47640 4.48536 4.49025 4.49595 4.50072 4.50849 4.51109 4.52716 4.53281 4.53447 4.54048 4.55116 4.55865 4.57256 4.58377 4.58781 4.60018 4.60274 4.63311 4.65001 4.65766 4.66833 4.67603 4.68698 4.69539 4.70115 4.70645 4.71446 4.72533 4.74187 4.74285 4.76151 4.79960 4.80477 4.82212 4.85040 4.85804 4.86550 4.87068 4.88735 4.89228 4.91293 4.92076 4.94309 4.95075 4.96213 4.98480 4.99565 4.99643 5.00321 5.00842 5.01772 5.03579 5.05571 5.06226 5.08061 5.08790 5.09459 5.09940 5.11410 5.13512 5.14213 5.14653 5.15934 5.18281 5.19320 5.20956 5.21918 5.22937 5.24237 5.24861 5.25659 5.26489 5.27293 5.28266 5.29147 5.29863 5.31031 5.31375 5.32939 5.33410 5.34390 5.34696 5.35857 5.37549 5.39145 5.40450 5.41473 5.42267 5.45049 5.45633 5.46753 5.50954 5.51374 5.53361 5.53600 5.53725 5.54186 5.57106 5.57417 5.58248 5.59250 5.60582 5.62367 5.64232 5.66524 5.73556 5.75678 5.77618 5.82782 5.83712 5.87043 5.88838 5.91061 5.92302 5.93862 5.94507 5.96240 5.98101 6.01646 6.13127 6.15287 6.21269 6.37720 6.42884 6.56884 6.80131 6.81721 6.99880 9.44848 9.55321 9.58984 10.98117 11.17024 11.23999 20.71664 22.14747 22.32547 22.37645 22.43345 22.46959 22.65232 22.67998 22.69045 22.69769 22.71196 22.72212 22.74250 22.77515 22.80149 22.83362 22.84476 22.89880 22.96707 22.97458 23.00575 23.02393 23.07224 23.10886 23.13085 23.18406 23.23214 23.23331 23.28371 23.47592 23.59404 24.15545 25.67233 29.44469 32.80165 32.87029 32.93447 43.85611 97.06321 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 Ru 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 0.320163 -0.624804 0.501470 -0.627921 -0.208336 -0.051650 -0.077727 -0.392269 0.193987 0.193288 0.194970 -0.401488 0.194607 0.200853 0.197089 -0.034221 0.208339 -0.156120 0.185566 -0.105638 0.187128 -0.232989 0.185241 0.150972 -0.103552 0.183791 0.190668 -0.246898 0.212304 0.197642 0.217491 -0.275231 0.195885 -0.096742 0.187034 -0.180070 0.185728 -0.005611 0.171002 -0.266778 0.205980 0.209271 0.250740 -0.248378 0.170985 -0.214798 0.157295 0.065288 -0.201363 0.156537 -0.243702 0.156862 0.106188 -0.198577 0.160587 -0.130468 0.164125 -0.204027 0.160478 0.099195 -0.266943 0.153066 -0.315860 0.179711 0.010105 0.055558 -0.005030 1.00000 -6.7663 6.0452 5.7911 10.7640 -178.4773 -186.1810 -238.6082 -11.2033 14.0217 -8.9946 22.6115 14.9078 -37.5193 -11.2033 14.0217 -8.9946 -159.9834 17.3750 41.9361 -75.5931 39.9714 -42.4367 -152.7116 37.4769 80.4482 -62.8841 -19136.4949 -4502.3271 -3087.2698 -52.7579 1201.4193 48.6084 -66.2287 -14.7966 38.2398 -3938.6171 -4145.6419 -1112.7783 36.0912 -112.0034 -144.2636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN79 IROCA 2025-09-17T00:00:00.000 0 Ru2b 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2391.6704422 RMSD=7.660e-09 Dipole=-2.6620731,2.3783481,2.2784082 Quadrupole=16.8111055,11.0836048,-27.8947103,-8.3294006,10.4247874,-6.687269 PG=C01 [X(C31H29Cl1N3O1Ru1S1)] 0 -2.381766 0.015681 -0.570638 0 -1.899503 -1.155202 -2.578485 0 -4.550287 -0.673381 -0.714399 0 -5.271875 -0.903764 0.593037 0 -2.689763 1.485606 0.893305 0 -0.346322 0.813468 -0.27998 0 -1.784328 -1.28391 0.846897 0 -4.875855 -2.139067 -1.726235 0 -5.955894 -2.324607 -1.658601 0 -4.305952 -2.963695 -1.281555 0 -4.526265 -1.965389 -2.750158 0 -5.489124 0.566107 -1.650199 0 -6.533582 0.229927 -1.707133 0 -5.044158 0.675089 -2.64927 0 -5.421264 1.505736 -1.08646 0 -3.716993 1.545323 1.764669 0 -4.452127 0.738378 1.691818 0 -3.832086 2.577393 2.693447 0 -4.684343 2.590665 3.374353 0 -2.850428 3.567147 2.737198 0 -2.913122 4.385932 3.456755 0 -1.771809 3.483932 1.852165 0 -0.970772 4.224997 1.869243 0 -1.718149 2.434372 0.939599 0 -0.59434 2.259599 -0.049903 0 -0.876616 2.700279 -1.020522 0 0.313429 2.780506 0.294284 0 0.158765 0.176509 0.968141 0 1.251117 0.084396 0.951165 0 -0.080629 0.835078 1.817148 0 -0.494463 -1.143718 1.254348 0 0.139717 -2.136771 1.995393 0 1.188595 -2.006463 2.266117 0 -0.575247 -3.27232 2.380532 0 -0.09272 -4.062312 2.959111 0 -1.921108 -3.364475 2.027323 0 -2.536303 -4.211354 2.333816 0 -2.493763 -2.354125 1.261685 0 -3.550794 -2.368551 0.998803 0 0.574317 0.579353 -1.45567 0 0.126523 1.122041 -2.297905 0 0.486181 -0.480594 -1.706298 0 2.002692 1.004384 -1.23963 0 2.365179 2.338731 -1.479816 0 1.617215 3.029256 -1.877866 0 3.655874 2.802263 -1.250228 0 3.908604 3.845378 -1.452821 0 4.650505 1.935702 -0.766071 0 5.989356 2.387608 -0.504239 0 6.226851 3.438065 -0.687159 0 6.944743 1.532647 -0.041333 0 7.958884 1.889374 0.153304 0 6.649875 0.146765 0.198356 0 7.622 -0.751357 0.672851 0 8.632343 -0.384298 0.867892 0 7.311664 -2.094097 0.890912 0 8.082148 -2.776205 1.256436 0 6.024983 -2.570902 0.640525 0 5.787505 -3.624498 0.806169 0 5.021025 -1.708226 0.167491 0 3.689684 -2.163164 -0.114356 0 3.460475 -3.222208 0.029201 0 2.725134 -1.3129 -0.571495 0 1.735725 -1.714557 -0.790706 0 2.990646 0.088113 -0.790738 0 4.320297 0.562524 -0.538579 0 5.327023 -0.331319 -0.058187