Gaussian 16 28-Oct-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;36;38;40;41;43;45;47;48;50;52;53;55;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;37;39;42;44;46;49;51;54;56/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5811,.0464,-1.0145;-4.6228,.8849,-1.973;-2.6269,-1.9685,-2.3257;-2.3218,1.7077,.1942;-.6421,-.5007,-.1554;-3.2232,-.7813,.648;-3.2605,2.6489,.4271;-4.1143,2.6218,-.2552;-3.1444,3.5649,1.4684;-3.9289,4.3091,1.6156;-2.0349,3.5011,2.3138;-1.9253,4.1954,3.1496;-1.0651,2.5269,2.0695;-.1782,2.4434,2.7006;-1.2273,1.6541,.9949;-.1468,.6909,.5818;.518,1.2434,-.0961;.4738,.3972,1.4438;-.9744,-1.6246,.7555;-1.0776,-2.5134,.1141;-.1782,-1.8103,1.4944;-2.3023,-1.4173,1.4187;-2.6332,-1.9163,2.676;-1.8654,-2.4112,3.2735;-3.9426,-1.7889,3.1422;-4.2228,-2.1781,4.123;-4.8856,-1.1592,2.3255;-5.924,-1.0454,2.6402;-4.4965,-.6603,1.0879;-5.1771,-.1529,.4025;.3354,-.9284,-1.2154;.3448,-.1239,-1.9593;-.1262,-1.7916,-1.7109;1.7206,-1.2541,-.7056;2.7877,-.3177,-.7311;2.6844,.9809,-1.3502;1.7652,1.2558,-1.867;3.7172,1.8712,-1.3381;3.6066,2.8436,-1.8245;4.9696,1.5593,-.7108;6.0413,2.4684,-.6792;5.917,3.4519,-1.1391;7.2496,2.123,-.074;8.0733,2.8403,-.0574;7.4143,.8652,.5068;8.364,.5977,.9766;6.3705,-.0768,.4962;6.5162,-1.3827,1.0787;7.4718,-1.6416,1.5413;5.4933,-2.2829,1.0532;5.6167,-3.2755,1.4933;4.2289,-1.9591,.4511;3.1693,-2.8792,.4065;3.3127,-3.8801,.8208;1.9503,-2.5279,-.1625;1.1494,-3.2687,-.1999;4.0445,-.6675,-.1335;5.1247,.2699,-.1157; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1443185.1.llarga3d.q/Gau-2968.inp" -scrdir="/sgetmp/1443185.1.llarga3d.q/" chk=/users/iroca/tfm/ts/2b-2c/Ru2c-dmso_wB97XD_tzvpd_cl_smd.chk nproc=12 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 Ru2c-dmso 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 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 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 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 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 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 (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 36 38 40 41 43 45 47 48 50 52 53 55 57 58 8 10 12 14 17 18 20 21 24 26 28 30 32 33 37 39 42 44 46 49 51 54 56 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 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 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 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 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 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. 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 -0.0617163250 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;36;38;40;41;43;45;47;48;50;52;53;55;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;37;39;42;44;46;49;51;54;56/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5811,.0464,-1.0145;-4.6228,.8849,-1.973;-2.6269,-1.9685,-2.3257;-2.3218,1.7077,.1942;-.6421,-.5007,-.1554;-3.2232,-.7813,.648;-3.2605,2.6489,.4271;-4.1143,2.6218,-.2552;-3.1444,3.5649,1.4684;-3.9289,4.3091,1.6156;-2.0349,3.5011,2.3138;-1.9253,4.1954,3.1496;-1.0651,2.5269,2.0695;-.1782,2.4434,2.7006;-1.2273,1.6541,.9949;-.1468,.6909,.5818;.518,1.2434,-.0961;.4738,.3972,1.4438;-.9744,-1.6246,.7555;-1.0776,-2.5134,.1141;-.1782,-1.8103,1.4944;-2.3023,-1.4173,1.4187;-2.6332,-1.9163,2.676;-1.8654,-2.4112,3.2735;-3.9426,-1.7889,3.1422;-4.2228,-2.1781,4.123;-4.8856,-1.1592,2.3255;-5.924,-1.0453,2.6402;-4.4965,-.6603,1.0879;-5.1771,-.1529,.4025;.3354,-.9284,-1.2154;.3448,-.1239,-1.9593;-.1262,-1.7916,-1.7109;1.7206,-1.2541,-.7056;2.7877,-.3177,-.7311;2.6844,.9809,-1.3502;1.7652,1.2558,-1.867;3.7172,1.8712,-1.3381;3.6066,2.8436,-1.8245;4.9696,1.5593,-.7108;6.0413,2.4684,-.6792;5.917,3.4519,-1.1391;7.2496,2.123,-.074;8.0733,2.8404,-.0574;7.4143,.8652,.5068;8.364,.5977,.9766;6.3706,-.0768,.4962;6.5162,-1.3827,1.0787;7.4718,-1.6416,1.5413;5.4933,-2.2829,1.0532;5.6167,-3.2755,1.4933;4.2289,-1.9591,.4511;3.1693,-2.8792,.4065;3.3127,-3.88,.8208;1.9503,-2.5279,-.1625;1.1493,-3.2687,-.1999;4.0445,-.6675,-.1335;5.1247,.2699,-.1157; 0.1874727 0.0545139 0.0518721 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= 1405 1403 1405 1405 1405 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -2292.54048594034 -2294.45385450763 -1.913368567287 -2297.42396814593 -2.970113638295 -2298.09629657804 -0.672328432109 -2298.74947696912 -0.653180391089 -2298.78772821128 -0.038251242157 -2298.79342163777 -0.005693426490 -2298.79478323317 -0.001361595395 -2298.79528691324 -0.000503680079 -2298.79533522864 -0.000048315392 -2298.79534258758 -0.000007358944 -2298.79534483491 -0.000002247331 -2298.79534576926 -0.000000934350 -2298.79534610621 -0.000000336950 -2298.79534624608 -0.000000139864 -2298.79534628725 -0.000000041170 -2298.79534629500 -0.000000007760 -2298.79534629630 -0.000000001300 -2298.79534629654 -0.000000000232 -2298.79534629653 0.000000000009 -2298.79534630 20 2.229280931022e+03 -1.376013073300e+04 5.035539117204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13417595842 LenY= 13415520802 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. PT81029S 2025-10-28T16:56:34.000 -101.60884 -101.60629 -14.49507 -14.49265 -14.48198 -10.34758 -10.34730 -10.33332 -10.33055 -10.32801 -10.32664 -10.31844 -10.31241 -10.31190 -10.31125 -10.30851 -10.30687 -10.30634 -10.30586 -10.30581 -10.30556 -10.30519 -10.30410 -10.30322 -10.30144 -10.29579 -10.29504 -10.29496 -10.29414 -10.29379 -10.29362 -10.29355 -10.29297 -10.29286 -9.49476 -9.49216 -7.23725 -7.23480 -7.23461 -7.23439 -7.23222 -7.23184 -3.08488 -1.92936 -1.92058 -1.91618 -1.08502 -1.06929 -1.04735 -0.99965 -0.95783 -0.93631 -0.91583 -0.91321 -0.90591 -0.90186 -0.89056 -0.87311 -0.85107 -0.83731 -0.82751 -0.82535 -0.82164 -0.81608 -0.79573 -0.75237 -0.74334 -0.73862 -0.72832 -0.72332 -0.71569 -0.71497 -0.70403 -0.68114 -0.63915 -0.62969 -0.62178 -0.61491 -0.60565 -0.60437 -0.59785 -0.58711 -0.58457 -0.57593 -0.57160 -0.56111 -0.54958 -0.54358 -0.54164 -0.52979 -0.52685 -0.52409 -0.52111 -0.51754 -0.51296 -0.51240 -0.50972 -0.50677 -0.50126 -0.48715 -0.48421 -0.48106 -0.47547 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0.34762 0.35025 0.35299 0.35680 0.35805 0.35975 0.36074 0.36401 0.36621 0.36692 0.36998 0.37140 0.37570 0.38079 0.38376 0.38507 0.38975 0.39117 0.39243 0.39646 0.39996 0.40227 0.40357 0.40631 0.40853 0.40983 0.41416 0.41926 0.42186 0.42475 0.42715 0.42994 0.43589 0.43817 0.43964 0.44300 0.44648 0.44742 0.45215 0.45381 0.45760 0.46043 0.46275 0.46492 0.47055 0.47292 0.47629 0.47785 0.47937 0.48220 0.48499 0.48881 0.49003 0.49221 0.49385 0.49473 0.49848 0.50186 0.50371 0.50508 0.50639 0.51213 0.51641 0.51818 0.51998 0.52269 0.52849 0.53184 0.53818 0.54179 0.54233 0.54889 0.55062 0.55488 0.55757 0.56012 0.56683 0.56786 0.56989 0.57383 0.57664 0.57803 0.58462 0.58530 0.58793 0.58985 0.59149 0.59474 0.59684 0.60114 0.60505 0.60579 0.61101 0.61420 0.61764 0.61876 0.62268 0.62791 0.62899 0.63247 0.63894 0.64253 0.64502 0.64838 0.66358 0.66627 0.66900 0.67374 0.67628 0.68218 0.68318 0.68893 0.69049 0.69445 0.69674 0.69675 0.70091 0.70562 0.71053 0.71176 0.71563 0.71737 0.72084 0.72466 0.72506 0.73076 0.73215 0.73545 0.73985 0.74161 0.74318 0.74501 0.74665 0.75587 0.75738 0.75843 0.76116 0.76530 0.77080 0.77180 0.77519 0.77773 0.77978 0.78166 0.78262 0.78919 0.79171 0.79374 0.79994 0.80146 0.80192 0.80735 0.81282 0.81559 0.81665 0.82172 0.82478 0.83379 0.83440 0.83718 0.84071 0.84648 0.84728 0.85023 0.85324 0.85646 0.85835 0.86286 0.86637 0.86838 0.87244 0.87634 0.87863 0.88287 0.88737 0.88938 0.89471 0.89794 0.90528 0.90870 0.91047 0.91273 0.91497 0.91898 0.92489 0.92898 0.93356 0.93759 0.94157 0.94493 0.94764 0.95125 0.95523 0.95695 0.96072 0.96378 0.96522 0.97282 0.97689 0.98382 0.98880 0.99311 0.99800 0.99976 1.01195 1.01870 1.02321 1.03104 1.03300 1.03552 1.04379 1.04592 1.05009 1.05524 1.05688 1.06196 1.06744 1.07077 1.07837 1.08087 1.08622 1.08961 1.09997 1.10418 1.11219 1.11561 1.11718 1.12724 1.13096 1.13470 1.13970 1.14275 1.15064 1.15763 1.16286 1.16751 1.17279 1.18168 1.18474 1.19206 1.19813 1.20122 1.21140 1.21315 1.22057 1.22367 1.22889 1.23073 1.23370 1.24332 1.24548 1.25517 1.25681 1.26160 1.27154 1.27440 1.27710 1.28128 1.28408 1.29207 1.29641 1.30703 1.31273 1.31546 1.32442 1.32600 1.32877 1.33188 1.33508 1.33997 1.34687 1.35118 1.35409 1.36412 1.36506 1.37208 1.37676 1.37853 1.38208 1.38828 1.39302 1.39904 1.40406 1.40567 1.41047 1.41397 1.41733 1.42371 1.42402 1.42500 1.43598 1.43641 1.44767 1.45486 1.45825 1.46684 1.46893 1.47717 1.48160 1.48406 1.48903 1.49497 1.49970 1.50565 1.51134 1.51966 1.52560 1.52993 1.53406 1.53936 1.54258 1.54601 1.55039 1.55155 1.55899 1.56353 1.56651 1.56955 1.57495 1.57860 1.58011 1.58730 1.58984 1.59762 1.59907 1.60371 1.61048 1.61627 1.62109 1.62579 1.63277 1.63754 1.64468 1.64975 1.65322 1.65716 1.65829 1.66790 1.66963 1.67424 1.67769 1.68315 1.69163 1.69501 1.69766 1.70708 1.70974 1.71285 1.71993 1.73126 1.73460 1.73756 1.74740 1.75223 1.75450 1.75720 1.76188 1.76597 1.76638 1.77408 1.77842 1.78155 1.78447 1.78859 1.78970 1.79503 1.79866 1.80143 1.80506 1.81107 1.81570 1.81897 1.82458 1.82830 1.83347 1.83776 1.84200 1.84701 1.85189 1.85404 1.86233 1.86750 1.87107 1.87605 1.88469 1.88520 1.89400 1.89936 1.90302 1.91076 1.91753 1.92159 1.93033 1.93446 1.95044 1.95261 1.95629 1.95831 1.96750 1.97142 1.98222 1.98719 1.99170 1.99535 2.00570 2.00911 2.01965 2.02121 2.02880 2.03305 2.03447 2.04343 2.05082 2.05459 2.05969 2.06096 2.07257 2.07572 2.07857 2.08248 2.09003 2.09397 2.09901 2.10088 2.10575 2.10805 2.11022 2.11813 2.12203 2.12519 2.12973 2.13627 2.13944 2.14495 2.15193 2.15570 2.16157 2.16428 2.17558 2.18235 2.18560 2.18904 2.19613 2.19972 2.20406 2.20445 2.21181 2.21341 2.21632 2.21910 2.22439 2.22844 2.23482 2.24007 2.24118 2.24384 2.24755 2.25137 2.25190 2.25637 2.26205 2.26905 2.27155 2.27350 2.27973 2.27991 2.28376 2.28797 2.29123 2.29516 2.29621 2.29850 2.30320 2.31204 2.31389 2.31628 2.32220 2.33155 2.33380 2.33566 2.33889 2.34365 2.34654 2.35086 2.35469 2.35908 2.36469 2.37210 2.37950 2.38367 2.39176 2.39674 2.40227 2.40616 2.41302 2.42751 2.42870 2.44381 2.45081 2.45452 2.46649 2.47456 2.48207 2.49010 2.49492 2.49626 2.50872 2.51050 2.51605 2.52479 2.53159 2.53692 2.53978 2.54837 2.55341 2.55619 2.55737 2.56567 2.56926 2.57548 2.57961 2.58298 2.58961 2.59749 2.60284 2.61426 2.62177 2.62571 2.63158 2.63454 2.64063 2.64620 2.64954 2.65453 2.65818 2.66557 2.66598 2.66900 2.67492 2.67984 2.68603 2.69023 2.69262 2.69699 2.70169 2.70584 2.71011 2.71934 2.72163 2.72550 2.72796 2.73198 2.73822 2.74222 2.75107 2.75221 2.75520 2.75704 2.75838 2.76897 2.77250 2.77361 2.77737 2.78501 2.78653 2.78971 2.79354 2.80196 2.80546 2.80987 2.81272 2.81744 2.82005 2.82290 2.82406 2.82595 2.83149 2.83430 2.84225 2.84517 2.85071 2.85601 2.86604 2.86833 2.87084 2.87231 2.87462 2.87775 2.88283 2.88706 2.89482 2.89748 2.89854 2.90126 2.90390 2.90720 2.91347 2.91835 2.92059 2.92579 2.92954 2.93480 2.93864 2.94113 2.94930 2.95085 2.95564 2.96257 2.96591 2.97568 2.97918 2.98527 2.98830 2.99081 2.99463 3.00235 3.00789 3.01112 3.01293 3.02039 3.02578 3.02940 3.03555 3.03787 3.04366 3.05122 3.05724 3.06007 3.06464 3.06686 3.07453 3.07693 3.08078 3.08832 3.09053 3.09385 3.09695 3.10548 3.11214 3.11414 3.11733 3.12420 3.12604 3.12715 3.13622 3.13967 3.14538 3.15011 3.15244 3.15759 3.16013 3.16222 3.16576 3.16963 3.17371 3.18158 3.18540 3.18948 3.19445 3.20231 3.20626 3.20972 3.21970 3.22176 3.22422 3.22544 3.23147 3.23223 3.23651 3.24226 3.24370 3.24785 3.25051 3.25112 3.25651 3.25851 3.26149 3.26861 3.27185 3.27390 3.28034 3.28478 3.28791 3.29094 3.29915 3.30061 3.30785 3.31404 3.31912 3.32413 3.32687 3.33329 3.33926 3.34068 3.34372 3.35093 3.35608 3.35661 3.36096 3.36573 3.37402 3.37971 3.38399 3.38741 3.38884 3.39409 3.39555 3.40173 3.40528 3.40947 3.41395 3.41833 3.42239 3.43021 3.43246 3.43649 3.43778 3.44209 3.44680 3.45025 3.45220 3.45754 3.46186 3.46695 3.47288 3.47747 3.48378 3.48847 3.49201 3.49702 3.50106 3.50847 3.51102 3.51337 3.51901 3.52323 3.52911 3.53303 3.53436 3.54302 3.54519 3.54772 3.55519 3.55980 3.56368 3.56478 3.56890 3.57110 3.57549 3.57922 3.58794 3.59290 3.59843 3.60377 3.61134 3.61499 3.62071 3.62501 3.62551 3.63033 3.63596 3.64044 3.65355 3.65624 3.66195 3.66476 3.67028 3.67264 3.67554 3.68632 3.68874 3.69342 3.69786 3.70274 3.70651 3.71751 3.73192 3.73400 3.73698 3.74415 3.74887 3.75849 3.76130 3.77089 3.78211 3.78522 3.79246 3.79810 3.80546 3.80928 3.82309 3.82823 3.83535 3.85160 3.85957 3.86198 3.86690 3.88177 3.89152 3.89699 3.90681 3.91170 3.91682 3.92146 3.93867 3.94766 3.94909 3.95446 3.96146 3.96512 3.96722 3.97735 3.98446 3.98946 3.99648 4.00811 4.01091 4.01974 4.02260 4.02814 4.04279 4.05509 4.06241 4.06944 4.08022 4.09169 4.09291 4.10686 4.10875 4.12375 4.13230 4.13667 4.14111 4.14921 4.15256 4.17309 4.17995 4.18284 4.18719 4.19590 4.20111 4.20491 4.20664 4.21435 4.21947 4.22461 4.23410 4.25477 4.26281 4.26800 4.27161 4.27807 4.28176 4.28554 4.30426 4.30760 4.31625 4.32252 4.33052 4.34133 4.34781 4.35289 4.36645 4.37481 4.37640 4.38599 4.38811 4.39627 4.40017 4.40549 4.40981 4.41173 4.42186 4.42633 4.42951 4.43813 4.44557 4.45322 4.46558 4.46952 4.47790 4.47879 4.48902 4.49188 4.49999 4.50772 4.51682 4.53027 4.53374 4.53738 4.54705 4.56135 4.56831 4.57224 4.59319 4.60132 4.60864 4.63598 4.64439 4.65628 4.66454 4.67906 4.68964 4.69388 4.70184 4.71251 4.72221 4.74058 4.74624 4.76368 4.76646 4.79706 4.81329 4.81746 4.85320 4.85848 4.86199 4.86780 4.88064 4.90995 4.91592 4.92987 4.94914 4.95738 4.96399 4.98255 4.99702 5.00062 5.01576 5.01945 5.02473 5.05102 5.06002 5.07763 5.08412 5.09059 5.09369 5.10833 5.12649 5.12813 5.13674 5.14631 5.18028 5.18432 5.19922 5.20800 5.21591 5.24074 5.24565 5.25897 5.26095 5.27778 5.29093 5.30419 5.31461 5.33122 5.33988 5.35585 5.36661 5.38443 5.40256 5.40681 5.42465 5.43712 5.44936 5.46567 5.50825 5.50986 5.51565 5.53663 5.55143 5.56951 5.57602 5.59214 5.60746 5.62739 5.65100 5.68906 5.71678 5.75599 5.78417 5.81281 5.86622 5.87384 5.89330 5.91761 5.93467 5.94017 5.94954 5.99885 6.01603 6.06446 6.13606 6.16742 6.19355 6.37746 11.01187 11.02907 11.07063 11.13613 11.22660 11.26376 22.12313 22.43769 22.46335 22.65656 22.67776 22.68881 22.69815 22.71271 22.72089 22.73442 22.79299 22.80098 22.83583 22.83748 22.90573 22.97386 22.98416 23.00992 23.03497 23.07574 23.11087 23.13597 23.18382 23.21874 23.26031 23.28106 23.47927 23.59229 24.15599 25.58626 25.63841 29.47936 32.79329 32.86400 32.93244 97.09872 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 C H C H C C H C H C H C C H C H C C H C H C C 0.451422 -0.662679 -0.663256 -0.213534 -0.024649 -0.084716 -0.039491 0.203038 -0.164546 0.179020 -0.110245 0.182209 -0.287437 0.181266 0.245956 -0.184429 0.157501 0.184819 -0.174525 0.191162 0.183320 0.137873 -0.257626 0.180755 -0.120062 0.182892 -0.147707 0.180244 -0.050656 0.201913 -0.375281 0.214270 0.223869 0.295557 0.051810 -0.334244 0.174869 -0.239705 0.154243 0.092012 -0.209812 0.160302 -0.129766 0.163368 -0.202381 0.159867 0.107142 -0.237944 0.156017 -0.208945 0.155872 0.066090 -0.203983 0.156399 -0.263389 0.175615 0.041859 -0.001543 -0.00000 10.7562 4.3102 16.6315 20.2702 -249.6708 -209.0261 -237.5865 -6.3588 -51.2569 -16.3934 -17.5763 23.0684 -5.4920 -6.3588 -51.2569 -16.3934 179.0782 61.8511 82.4240 -1.9003 40.5903 289.9724 -23.7295 24.4228 74.9552 -13.2282 -19255.9911 -4121.8180 -3021.4892 307.8632 -452.0743 -231.7470 -23.5262 -303.0156 -123.4847 -3835.9974 -4226.7106 -1144.4142 -257.2057 -190.6605 8.9870 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN52 IROCA 2025-10-28T00:00:00.000 0 Ru2c-dmso 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2298.7953463 RMSD=4.550e-09 Dipole=4.2318169,1.6957817,6.5433408 Quadrupole=-13.067582,17.1507742,-4.0831922,-4.7276107,-38.1082526,-12.1880888 PG=C01 [X(C29H23Cl2N3Ru1)] 0 -2.581056 0.046411 -1.014457 0 -4.622807 0.884932 -1.973027 0 -2.626899 -1.968466 -2.325662 0 -2.321767 1.707718 0.194239 0 -0.642132 -0.500737 -0.155423 0 -3.223212 -0.781271 0.648035 0 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4.969632 1.55927 -0.710788 0 6.041305 2.468436 -0.679232 0 5.916989 3.451891 -1.139088 0 7.249608 2.123023 -0.073976 0 8.073308 2.840353 -0.05743 0 7.414285 0.865227 0.506768 0 8.363974 0.597711 0.976559 0 6.370553 -0.076821 0.496155 0 6.516155 -1.382684 1.078667 0 7.471762 -1.641588 1.541282 0 5.493303 -2.282875 1.053245 0 5.616681 -3.275501 1.493293 0 4.228919 -1.959056 0.451145 0 3.169337 -2.879247 0.406468 0 3.312737 -3.880048 0.820801 0 1.950313 -2.527923 -0.162537 0 1.149346 -3.268711 -0.199886 0 4.044467 -0.667532 -0.133452 0 5.124699 0.269894 -0.115678