Gaussian 16 28-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 168 C1[X(C29H23Cl2N3Ru)] RwB97XD Gen SP #P wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 562.3063999999998 0 1 AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;34;35;37;39;40;42;44;45;47;49;51;52;54;56;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;36;38;41;43;46;48;50;53;55/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7428,.1583,-.7183;4.8596,1.1385,-1.3125;3.0648,-1.7697,-2.1311;3.1927,-.8521,.916;.7713,-.55,-.1051;2.0453,1.8842,.1917;4.365,-.7176,1.5745;5.041,.0365,1.1688;4.6772,-1.5124,2.6724;5.6384,-1.3756,3.1699;3.7589,-2.4671,3.1137;3.9791,-3.0994,3.9759;2.5489,-2.5992,2.4271;1.8017,-3.3329,2.7349;2.2938,-1.7911,1.3247;1.0554,-1.8865,.4757;1.2721,-2.5575,-.3693;.2022,-2.2841,1.0503;.3089,.3809,.9603;-.7841,.3548,1.0724;.7298,.0253,1.9128;.8102,1.7842,.7534;.0983,2.9066,1.1637;-.9017,2.7826,1.583;.6764,4.1731,1.0262;.1349,5.0673,1.3418;1.9546,4.2653,.4753;2.4515,5.2289,.3507;2.6081,3.105,.0654;3.6023,3.1065,-.3895;-.145,-.6092,-1.287;.3578,-1.2669,-2.0086;-.1455,.3966,-1.7253;-1.5444,-1.0965,-.9931;-1.7831,-2.4789,-.9903;-.9678,-3.154,-1.2597;-3.028,-3.0091,-.6687;-3.1817,-4.0908,-.6773;-4.1009,-2.1658,-.3361;-5.3956,-2.6823,.0153;-5.5346,-3.7661,.0235;-6.4277,-1.85,.3309;-7.4064,-2.2567,.5972;-6.2612,-.4223,.3202;-7.3123,.4546,.6415;-8.2862,.0378,.9098;-7.124,1.8368,.6186;-7.9537,2.5015,.8697;-5.8839,2.3752,.2746;-5.7409,3.4584,.2534;-4.8041,1.5368,-.0524;-3.5158,2.052,-.4208;-3.3794,3.1359,-.4589;-2.4778,1.2233,-.7302;-1.5228,1.6642,-1.0129;-2.6139,-.2117,-.6989;-3.898,-.7509,-.3566;-4.9847,.1196,-.0307; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1462282.1.llarga3d.q/Gau-30820.inp" -scrdir="/sgetmp/1462282.1.llarga3d.q/" chk=/users/iroca/tfm/ts/2b-2c/Int2cb__wB97XD_tzvpd_cl_smd.chk nproc=32 mem=100Gb #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 Ru2cb 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 58 102 35 35 14 14 14 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 1 1 12 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 12 101.9037000 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 0 3 3 2 2 2 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 (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) 7 9 11 13 15 16 19 22 23 25 27 29 31 34 35 37 39 40 42 44 45 47 49 51 52 54 56 57 58 8 10 12 14 17 18 20 21 24 26 28 30 32 33 36 38 41 43 46 48 50 53 55 4 5 6 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 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 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 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 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 1 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 27 6 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 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 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 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 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 58 58 58 1.00e+00 60 F Grimme-D2 -0.0623455415 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C29H23Cl2N3Ru 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 0 562.3063999999998 AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;34;35;37;39;40;42;44;45;47;49;51;52;54;56;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;36;38;41;43;46;48;50;53;55/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7428,.1583,-.7183;4.8596,1.1385,-1.3125;3.0648,-1.7697,-2.1311;3.1927,-.8521,.916;.7713,-.55,-.1051;2.0453,1.8842,.1917;4.365,-.7176,1.5745;5.041,.0365,1.1689;4.6772,-1.5124,2.6724;5.6384,-1.3756,3.1699;3.7589,-2.4671,3.1137;3.9791,-3.0994,3.9759;2.5489,-2.5992,2.4271;1.8017,-3.3329,2.7349;2.2938,-1.7911,1.3247;1.0554,-1.8865,.4757;1.2721,-2.5575,-.3693;.2022,-2.2841,1.0503;.3089,.3809,.9603;-.7841,.3548,1.0724;.7298,.0253,1.9128;.8102,1.7842,.7534;.0983,2.9066,1.1637;-.9017,2.7827,1.583;.6764,4.1731,1.0262;.1349,5.0673,1.3418;1.9546,4.2653,.4753;2.4515,5.2289,.3507;2.6081,3.105,.0654;3.6023,3.1066,-.3894;-.145,-.6092,-1.287;.3578,-1.2669,-2.0086;-.1455,.3966,-1.7254;-1.5444,-1.0965,-.9931;-1.7831,-2.4789,-.9903;-.9678,-3.154,-1.2597;-3.028,-3.0091,-.6687;-3.1817,-4.0908,-.6773;-4.1009,-2.1658,-.3361;-5.3956,-2.6823,.0153;-5.5346,-3.7661,.0235;-6.4277,-1.85,.3309;-7.4064,-2.2567,.5972;-6.2612,-.4223,.3202;-7.3123,.4546,.6415;-8.2862,.0378,.9098;-7.124,1.8368,.6186;-7.9537,2.5015,.8697;-5.8839,2.3752,.2746;-5.7409,3.4584,.2534;-4.8041,1.5368,-.0524;-3.5158,2.052,-.4207;-3.3794,3.1359,-.4589;-2.4778,1.2234,-.7302;-1.5228,1.6642,-1.0129;-2.6139,-.2117,-.6989;-3.898,-.7509,-.3566;-4.9847,.1196,-.0307; 0.1833127 0.0582553 0.0513503 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= 1383 1383 1383 1383 1383 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -2293.01883616966 -2294.55966002258 -1.540823852919 -2297.21789930564 -2.658239283060 -2298.42710141001 -1.209202104370 -2298.74196533397 -0.314863923963 -2298.77931181243 -0.037346478455 -2298.79472011527 -0.015408302846 -2298.79684487484 -0.002124759565 -2298.79704881200 -0.000203937157 -2298.79712881429 -0.000080002295 -2298.79715676407 -0.000027949778 -2298.79716865467 -0.000011890605 -2298.79717416770 -0.000005513028 -2298.79717565918 -0.000001491480 -2298.79717624721 -0.000000588027 -2298.79717635992 -0.000000112714 -2298.79717637795 -0.000000018023 -2298.79717638100 -0.000000003052 -2298.79717638181 -0.000000000812 -2298.79717638209 -0.000000000276 -2298.79717638201 0.000000000081 -2298.79717638 21 2.229259113243e+03 -1.378607428979e+04 5.048419576219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13417567042 LenY= 13415492002 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. PT54943.700S 2025-11-28T13:16:59.000 -101.60820 -101.60679 -14.49570 -14.49240 -14.48409 -10.34737 -10.34675 -10.33328 -10.33194 -10.32799 -10.32543 -10.32072 -10.31340 -10.31160 -10.31111 -10.30862 -10.30707 -10.30676 -10.30604 -10.30565 -10.30526 -10.30522 -10.30476 -10.30279 -10.30233 -10.29614 -10.29521 -10.29505 -10.29437 -10.29413 -10.29401 -10.29387 -10.29332 -10.29316 -9.49406 -9.49265 -7.23656 -7.23507 -7.23410 -7.23372 -7.23272 -7.23234 -3.08400 -1.92774 -1.92138 -1.91442 -1.08424 -1.07091 -1.04639 -1.00001 -0.95827 -0.93662 -0.91500 -0.91401 -0.90638 -0.90240 -0.88917 -0.87332 -0.85152 -0.83817 -0.82712 -0.82597 -0.82200 -0.81382 -0.79796 -0.75169 -0.74179 -0.73977 -0.72823 -0.72344 -0.71735 -0.71412 -0.70492 -0.67937 -0.63933 -0.62903 -0.62200 -0.61301 -0.60784 -0.60440 -0.59780 -0.59214 -0.58266 -0.57359 -0.56952 -0.56314 -0.55130 -0.54705 -0.54130 -0.52887 -0.52743 -0.52331 -0.51767 -0.51645 -0.51414 -0.51233 -0.51117 -0.50444 -0.50005 -0.48718 -0.48238 -0.48156 -0.47668 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0.35014 0.35228 0.35481 0.35533 0.36055 0.36138 0.36256 0.36431 0.36531 0.37019 0.37182 0.37732 0.37945 0.38086 0.38514 0.38666 0.39051 0.39132 0.39389 0.39653 0.39843 0.39973 0.40348 0.40789 0.40882 0.41262 0.41482 0.41861 0.42474 0.42718 0.42920 0.43256 0.43598 0.43708 0.43956 0.44280 0.44603 0.44852 0.45147 0.45661 0.45730 0.45880 0.46660 0.46797 0.46850 0.47149 0.47435 0.47844 0.48414 0.48437 0.48661 0.48923 0.49096 0.49157 0.49234 0.49593 0.49693 0.49754 0.49992 0.50708 0.50838 0.51128 0.51508 0.51789 0.52265 0.52522 0.53014 0.53654 0.54268 0.54520 0.54647 0.54754 0.54911 0.55307 0.55580 0.56324 0.56520 0.56878 0.56966 0.57160 0.57586 0.58028 0.58179 0.58400 0.58790 0.58838 0.59538 0.59624 0.59882 0.60158 0.60477 0.60622 0.61177 0.61421 0.61651 0.61849 0.62106 0.62598 0.62696 0.63138 0.63979 0.64594 0.64922 0.65473 0.65748 0.66142 0.66521 0.67394 0.67634 0.68124 0.68497 0.68623 0.69177 0.69492 0.69678 0.69770 0.70127 0.70675 0.71010 0.71082 0.71173 0.71640 0.72009 0.72374 0.72851 0.72988 0.73402 0.73611 0.73674 0.74555 0.74833 0.74890 0.74986 0.75347 0.75498 0.76088 0.76125 0.76415 0.76858 0.77298 0.77425 0.77617 0.77927 0.78365 0.78615 0.78822 0.78912 0.79391 0.79430 0.80060 0.80470 0.80766 0.81136 0.81597 0.81872 0.82191 0.82454 0.82826 0.83308 0.83493 0.83877 0.83929 0.84496 0.84832 0.85010 0.85565 0.85899 0.86073 0.86608 0.86811 0.87191 0.87608 0.88028 0.88222 0.88960 0.89220 0.89346 0.89615 0.89941 0.90511 0.91209 0.91623 0.91773 0.92117 0.92388 0.92545 0.92938 0.93368 0.94169 0.94483 0.94701 0.95115 0.95728 0.96139 0.96377 0.96876 0.97034 0.97701 0.98104 0.98299 0.98793 0.99195 0.99991 1.00280 1.01233 1.01397 1.01911 1.02532 1.03660 1.03810 1.04329 1.04384 1.04816 1.05295 1.05489 1.06502 1.07097 1.07720 1.08217 1.08600 1.08993 1.09735 1.10229 1.10490 1.11149 1.11821 1.12597 1.13062 1.13489 1.13793 1.14357 1.14444 1.15265 1.15806 1.16125 1.16564 1.16892 1.17649 1.18379 1.18899 1.19496 1.19782 1.20233 1.21356 1.22043 1.22242 1.22688 1.22885 1.23747 1.24521 1.24716 1.25016 1.25914 1.26370 1.27117 1.27399 1.28012 1.28707 1.29183 1.29396 1.29956 1.30670 1.31027 1.31223 1.32023 1.32744 1.33091 1.33690 1.33845 1.34369 1.34474 1.35002 1.35551 1.36079 1.36789 1.36833 1.37028 1.37928 1.38412 1.38457 1.39312 1.39692 1.40206 1.40808 1.41157 1.41174 1.41789 1.42195 1.42840 1.43150 1.43543 1.43935 1.44648 1.45448 1.45902 1.46501 1.47165 1.47391 1.47586 1.48150 1.49042 1.49688 1.50354 1.50807 1.51219 1.51903 1.52559 1.52872 1.53413 1.53979 1.54647 1.54878 1.55120 1.55575 1.55874 1.56305 1.56537 1.57198 1.57486 1.58010 1.58182 1.58659 1.59291 1.59856 1.60147 1.60651 1.61182 1.61756 1.62248 1.62484 1.62836 1.63601 1.64828 1.65022 1.65172 1.65666 1.66194 1.66288 1.67070 1.67650 1.68344 1.68745 1.69021 1.69342 1.70028 1.70320 1.70970 1.71746 1.72607 1.72792 1.73437 1.73917 1.74442 1.74822 1.75338 1.75729 1.76262 1.76552 1.76936 1.77421 1.77695 1.78080 1.78327 1.78556 1.79006 1.79568 1.79823 1.80312 1.80448 1.80825 1.80916 1.82012 1.82964 1.83053 1.83368 1.83872 1.84073 1.84404 1.84596 1.85261 1.85907 1.86295 1.86863 1.87091 1.87754 1.88068 1.88852 1.89412 1.90282 1.90902 1.91252 1.92346 1.92883 1.93543 1.94012 1.94911 1.95297 1.96523 1.96879 1.97290 1.97667 1.97894 1.98991 1.99542 2.00542 2.01160 2.01561 2.02602 2.03022 2.03244 2.03702 2.03943 2.04476 2.04905 2.05898 2.06249 2.06737 2.07247 2.07553 2.08346 2.08639 2.09264 2.09323 2.10262 2.10721 2.11335 2.11535 2.12227 2.12517 2.12716 2.13432 2.13690 2.14152 2.15193 2.15371 2.16045 2.16357 2.16908 2.17320 2.18042 2.18362 2.18407 2.18795 2.19341 2.19691 2.20227 2.20520 2.21122 2.21356 2.22577 2.22637 2.23129 2.23440 2.24056 2.24320 2.24791 2.25042 2.25235 2.25531 2.26102 2.26250 2.26801 2.27067 2.27463 2.27748 2.28215 2.28501 2.28791 2.29137 2.29278 2.29881 2.30201 2.30914 2.31465 2.31507 2.31790 2.32574 2.32809 2.33699 2.33806 2.34136 2.34664 2.35221 2.35660 2.36128 2.37032 2.37065 2.37600 2.38394 2.38768 2.39306 2.39795 2.40567 2.40851 2.42662 2.43490 2.43727 2.44466 2.45214 2.45831 2.46202 2.46900 2.47847 2.48663 2.48864 2.49349 2.49845 2.50681 2.52303 2.52746 2.53137 2.53530 2.53871 2.54314 2.54923 2.55252 2.55861 2.56582 2.56834 2.57619 2.58555 2.58779 2.60314 2.60612 2.61152 2.61361 2.61941 2.62607 2.62725 2.63062 2.64176 2.64902 2.65440 2.65938 2.66199 2.66460 2.66757 2.66793 2.67782 2.68201 2.68332 2.68871 2.69973 2.70228 2.70474 2.70817 2.71397 2.71524 2.71978 2.72316 2.72857 2.73138 2.73659 2.74231 2.74705 2.74945 2.75690 2.76083 2.76333 2.76905 2.77030 2.77648 2.77910 2.78403 2.78630 2.79070 2.79575 2.80023 2.80372 2.80986 2.81072 2.81407 2.81681 2.82362 2.82494 2.82810 2.83395 2.83830 2.84201 2.84954 2.85110 2.85426 2.86330 2.86759 2.87015 2.87160 2.87448 2.88137 2.88446 2.88985 2.89358 2.89374 2.90138 2.90525 2.91256 2.91491 2.91833 2.92105 2.92611 2.93076 2.93501 2.93854 2.94406 2.94615 2.94744 2.95590 2.95908 2.96948 2.97489 2.97725 2.98280 2.98702 2.98820 2.99200 2.99939 3.00684 3.00956 3.01832 3.02044 3.02374 3.02706 3.02957 3.03858 3.04131 3.04899 3.05399 3.05899 3.06053 3.06864 3.07052 3.07667 3.07923 3.08452 3.08866 3.09127 3.09416 3.10107 3.10241 3.10560 3.11104 3.11710 3.12129 3.12564 3.13322 3.13460 3.13658 3.14543 3.14809 3.15232 3.15368 3.15977 3.16266 3.16532 3.16764 3.17750 3.18171 3.18583 3.19063 3.19678 3.19975 3.20219 3.21035 3.21373 3.21770 3.21856 3.22410 3.23149 3.23240 3.23407 3.23836 3.24069 3.24500 3.24563 3.24996 3.25113 3.25649 3.25716 3.26161 3.26732 3.27235 3.27544 3.27941 3.28568 3.29214 3.29509 3.30000 3.30199 3.30972 3.31511 3.31755 3.32305 3.33143 3.33256 3.33551 3.33966 3.34539 3.34624 3.35496 3.35840 3.36056 3.36520 3.37501 3.37688 3.38298 3.39089 3.39331 3.39554 3.39888 3.40656 3.41162 3.41334 3.41395 3.41947 3.42257 3.43278 3.43747 3.44046 3.44317 3.44712 3.44939 3.45256 3.45844 3.46167 3.46836 3.47033 3.47664 3.48693 3.48991 3.49324 3.49588 3.49774 3.50625 3.51109 3.51871 3.52123 3.52989 3.53170 3.53441 3.54093 3.54459 3.54659 3.54961 3.55359 3.55863 3.56575 3.56878 3.57266 3.57488 3.57952 3.58501 3.59191 3.59299 3.60476 3.60678 3.61385 3.61651 3.62141 3.62542 3.62960 3.63504 3.63930 3.64047 3.64637 3.65988 3.66372 3.66887 3.67227 3.67468 3.67966 3.68468 3.69207 3.69840 3.70238 3.70970 3.71329 3.72405 3.72767 3.73787 3.73990 3.74707 3.74890 3.75962 3.76390 3.76918 3.77957 3.78248 3.79884 3.80943 3.81368 3.81663 3.82597 3.82848 3.84179 3.84313 3.85482 3.86558 3.86951 3.88097 3.88595 3.90075 3.90202 3.91264 3.92386 3.92813 3.93319 3.94163 3.95110 3.95321 3.95941 3.96544 3.97585 3.98038 3.98165 3.98971 3.99317 3.99894 4.00236 4.01505 4.02503 4.03287 4.04168 4.05291 4.05830 4.07259 4.08086 4.08433 4.09040 4.10218 4.11217 4.12094 4.12927 4.13187 4.13973 4.15528 4.16023 4.16727 4.18069 4.18446 4.18964 4.19431 4.19733 4.20349 4.21338 4.21433 4.21858 4.22461 4.23339 4.25271 4.26420 4.26683 4.27208 4.27695 4.28442 4.29396 4.30049 4.30465 4.31524 4.33149 4.33324 4.34650 4.35056 4.35569 4.37008 4.37193 4.38036 4.38425 4.38970 4.39238 4.39564 4.40012 4.40425 4.40818 4.40981 4.42020 4.43209 4.44224 4.45361 4.45950 4.46085 4.47131 4.47200 4.48730 4.48987 4.49153 4.50021 4.50199 4.51279 4.51561 4.53027 4.53629 4.54086 4.55623 4.56407 4.58757 4.59615 4.60819 4.62443 4.62983 4.65073 4.65624 4.67193 4.67859 4.68095 4.70023 4.70278 4.71400 4.72273 4.73838 4.74340 4.75168 4.76161 4.80232 4.81625 4.82924 4.85375 4.86198 4.87506 4.88247 4.89197 4.90289 4.91647 4.92591 4.93979 4.95681 4.97162 4.98653 4.99655 4.99836 5.00707 5.01129 5.02377 5.03566 5.05488 5.07289 5.08307 5.08644 5.09149 5.10785 5.11593 5.14308 5.14861 5.15445 5.17115 5.18946 5.19534 5.21384 5.22989 5.23499 5.25401 5.25876 5.27243 5.28518 5.29036 5.30689 5.31957 5.32700 5.34089 5.34296 5.35650 5.36170 5.39732 5.40512 5.42353 5.42731 5.46429 5.46559 5.48448 5.51438 5.52191 5.53953 5.56345 5.56781 5.57954 5.59137 5.62113 5.63259 5.65038 5.68815 5.73692 5.75961 5.79983 5.82548 5.85810 5.87116 5.90590 5.91191 5.92638 5.94094 5.94581 5.97739 6.02136 6.02970 6.12565 6.16092 6.20553 6.37933 11.01597 11.03333 11.06515 11.12932 11.22702 11.26589 22.12666 22.43787 22.46091 22.66878 22.67920 22.69414 22.70078 22.70348 22.72236 22.74153 22.79598 22.80855 22.83443 22.84688 22.90495 22.97437 22.98127 23.00885 23.02199 23.07451 23.11160 23.13505 23.18330 23.23061 23.24374 23.28292 23.47927 23.59498 24.15916 25.57593 25.63843 29.47763 32.79308 32.90120 32.95674 97.09940 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 Ru Cl Cl N N N 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 0.429307 -0.659552 -0.673829 -0.082921 -0.067246 -0.188878 -0.043907 0.199616 -0.152766 0.181201 -0.119623 0.183128 -0.265118 0.179911 0.096817 -0.105392 0.192222 0.181409 -0.199573 0.203834 0.194455 0.203243 -0.296686 0.192802 -0.099152 0.183381 -0.172205 0.180211 -0.032700 0.200855 -0.283750 0.215044 0.206066 0.245404 -0.264769 0.172881 -0.204639 0.156258 0.065914 -0.205672 0.155928 -0.240336 0.156148 0.106417 -0.201839 0.159927 -0.129626 0.163519 -0.208254 0.159631 0.109856 -0.271070 0.153236 -0.331326 0.184162 0.031859 0.060588 -0.004400 -0.00000 -13.8690 3.0510 13.4733 19.5752 -269.8425 -191.3903 -239.9185 -0.1091 42.2267 -13.6371 -36.1254 42.3268 -6.2014 -0.1091 42.2267 -13.6371 -312.1875 94.7681 48.5779 -15.6215 -23.2285 268.0186 67.5096 -12.2325 61.5835 -58.2971 -19092.9869 -4565.5952 -2289.6098 -208.4865 478.5926 199.4496 -10.7419 229.3463 -214.6798 -3875.9760 -3924.5243 -1267.8491 -149.8836 116.5498 -99.8988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-11-28T00:00:00.000 0 Ru2cb 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2298.7971764 RMSD=6.216e-09 Dipole=-5.456489,1.2003507,5.3008141 Quadrupole=-26.8583335,31.4689059,-4.6105724,-0.0811274,31.3944904,-10.1388324 PG=C01 [X(C29H23Cl2N3Ru1)] 0 2.742779 0.15832 -0.718254 0 4.859629 1.138503 -1.312462 0 3.064826 -1.76967 -2.131086 0 3.192702 -0.85206 0.915978 0 0.771278 -0.550014 -0.105092 0 2.045282 1.884191 0.191663 0 4.36503 -0.717617 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