Gaussian 16 6-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RwB97XD Gen SP # wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3237,-.172,.0712;-2.7223,-.232,2.5096;-2.0333,-.2005,-2.3504;-4.4683,-.8681,-.1933;-4.7729,-2.3293,.0311;-2.5404,1.897,.0137;-.2743,.4273,.4751;-1.4518,-2.0577,.1993;-5.2303,-.5101,-1.8067;-6.2519,-.909,-1.7568;-4.622,-1.0367,-2.5497;-5.2189,.5638,-2.0289;-5.6184,.042,.8785;-5.5608,1.1167,.6616;-5.278,-.1496,1.9028;-6.6237,-.361,.6984;-3.4722,2.6287,-.6194;-4.2697,2.0723,-1.1068;-3.4323,4.0196,-.6804;-4.2236,4.5575,-1.2045;-2.37,4.6899,-.0767;-2.3028,5.7793,-.1067;-1.3797,3.9319,.5526;-.5169,4.4096,1.0202;-1.4881,2.5434,.5865;-.469,1.6678,1.264;.474,2.2093,1.4302;-.8833,1.3661,2.2361;.2538,-.6967,1.2847;-.184,-.6023,2.2884;1.3497,-.6597,1.375;-.2018,-2.0215,.7272;.5898,-3.1655,.8003;1.5937,-3.0942,1.2209;.0869,-4.3794,.3265;.692,-5.2873,.3769;-1.1978,-4.4037,-.2112;-1.64,-5.3256,-.5916;-1.938,-3.2232,-.2585;-2.9632,-3.1943,-.6282;1.9429,1.1376,-.5616;.523,.6697,-.7751;.4656,-.2492,-1.3649;-.0338,1.4152,-1.3539;3.044,.2441,-.5144;2.9128,-1.1698,-.7572;1.938,-1.576,-1.0197;3.9805,-2.0145,-.682;3.8466,-3.0816,-.8773;5.2959,-1.536,-.3632;6.4066,-2.3926,-.27;6.2663,-3.4636,-.4363;7.6725,-1.8875,.027;8.5253,-2.5667,.0967;7.8575,-.5199,.2321;8.8518,-.1287,.4613;6.7763,.3747,.1459;6.9384,1.7894,.3428;7.9375,2.1713,.5671;5.8778,2.6402,.2488;6.0141,3.7147,.3945;4.5561,2.1557,-.0418;3.4537,3.0182,-.1567;3.6039,4.0946,-.044;2.1839,2.5128,-.4149;1.3457,3.2055,-.5197;4.3552,.7538,-.2354;5.4727,-.1342,-.1505; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1547458.1.llarga3d.q/Gau-43810.inp" -scrdir="/sgetmp/1547458.1.llarga3d.q/" chk=/users/iroca/tfm/iochem/2a_right_wB97XD_TZVPD_Cl_SMD.chk nproc=8 mem=30Gb # 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 Ru2a_right Stoichiometry C31H29Cl2N3ORuS Framework group C1[X(C31H29Cl2N3ORuS)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 (5D, 7F) 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 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1.99892 2.00855 2.01631 2.02476 2.02970 2.03470 2.03785 2.04188 2.04562 2.04936 2.05381 2.06468 2.06705 2.06942 2.07707 2.07839 2.08469 2.08987 2.09541 2.09822 2.10742 2.10962 2.11407 2.11950 2.11982 2.12364 2.12704 2.13619 2.14087 2.14238 2.14602 2.15500 2.16273 2.16699 2.17067 2.17144 2.17570 2.18027 2.18425 2.18769 2.19339 2.19425 2.19724 2.20403 2.20885 2.21228 2.21751 2.22130 2.22244 2.22453 2.22899 2.23152 2.23499 2.23723 2.23775 2.24325 2.24541 2.24666 2.25269 2.25633 2.25819 2.25954 2.26772 2.27106 2.27270 2.27616 2.27751 2.28206 2.28592 2.28946 2.29565 2.29792 2.29879 2.29960 2.30763 2.31151 2.31659 2.31883 2.32167 2.32297 2.32753 2.33205 2.34057 2.34339 2.34624 2.35238 2.35626 2.35899 2.36398 2.36921 2.37414 2.37792 2.38120 2.38775 2.38972 2.39677 2.40208 2.41092 2.41298 2.41909 2.42219 2.42848 2.43294 2.43586 2.44210 2.44815 2.45205 2.45696 2.46200 2.46502 2.47015 2.47665 2.48593 2.48938 2.49310 2.49824 2.50777 2.51199 2.52154 2.52673 2.53098 2.53224 2.53835 2.53987 2.54860 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3.05730 3.06231 3.06309 3.06816 3.07000 3.07652 3.07869 3.08066 3.08773 3.09153 3.09277 3.09881 3.10079 3.10211 3.10897 3.11620 3.11964 3.12597 3.12953 3.13075 3.13301 3.13955 3.14383 3.14831 3.15174 3.15556 3.15576 3.15902 3.16346 3.16538 3.16925 3.17424 3.17684 3.18014 3.18369 3.18927 3.19202 3.19550 3.20132 3.20957 3.21260 3.21335 3.21929 3.22070 3.22078 3.22725 3.23233 3.23519 3.23801 3.24415 3.24674 3.25058 3.25187 3.25522 3.25612 3.25839 3.26136 3.26339 3.26561 3.26918 3.27168 3.27487 3.27881 3.28007 3.28571 3.28993 3.29224 3.29716 3.30077 3.30625 3.31059 3.31512 3.31858 3.32721 3.32954 3.33628 3.33958 3.34285 3.34952 3.35312 3.35609 3.35747 3.36154 3.36694 3.36948 3.37898 3.38148 3.38420 3.38711 3.38951 3.39706 3.40020 3.40311 3.40516 3.41115 3.41391 3.42045 3.42839 3.42905 3.43212 3.43649 3.44082 3.44394 3.44756 3.45173 3.45413 3.45650 3.46209 3.46824 3.47116 3.47635 3.47944 3.48386 3.49094 3.49329 3.49926 3.50536 3.50641 3.50915 3.51194 3.51563 3.52003 3.52143 3.53053 3.53247 3.53423 3.53591 3.54340 3.54981 3.55332 3.55417 3.56207 3.56689 3.57018 3.57238 3.57666 3.58019 3.58218 3.58426 3.59065 3.59345 3.59610 3.60269 3.60844 3.61178 3.61632 3.62075 3.62973 3.63170 3.63630 3.63726 3.64467 3.65228 3.65332 3.66446 3.66648 3.66823 3.67276 3.67739 3.68119 3.68498 3.68647 3.69234 3.69540 3.70378 3.70588 3.70968 3.71365 3.72051 3.72400 3.73082 3.73280 3.73594 3.74098 3.74523 3.75127 3.75539 3.75971 3.76529 3.77242 3.77845 3.78177 3.78925 3.79293 3.80621 3.80836 3.81823 3.81990 3.82896 3.83220 3.83913 3.84222 3.85750 3.87391 3.88136 3.88467 3.89180 3.89950 3.90703 3.91303 3.92423 3.92867 3.93189 3.93721 3.94852 3.95108 3.95836 3.97023 3.97401 3.97824 3.98740 3.99479 3.99684 4.00121 4.00595 4.00862 4.01236 4.02679 4.03350 4.03976 4.05468 4.05702 4.07456 4.08601 4.08937 4.09291 4.10075 4.10595 4.11551 4.13136 4.13521 4.15053 4.15172 4.15770 4.16294 4.17722 4.18588 4.18807 4.19208 4.20035 4.20633 4.21671 4.22216 4.22720 4.23035 4.23969 4.24976 4.25602 4.25783 4.26959 4.27599 4.27748 4.29012 4.29434 4.29600 4.30352 4.30810 4.31335 4.31833 4.32565 4.33431 4.33750 4.34194 4.34966 4.35376 4.36145 4.36342 4.37623 4.38044 4.38630 4.38831 4.39926 4.40064 4.40187 4.40546 4.41163 4.41728 4.42075 4.43094 4.44243 4.44616 4.45080 4.45671 4.47339 4.47769 4.48139 4.48644 4.49639 4.49980 4.50281 4.51097 4.51278 4.52578 4.53534 4.54260 4.55739 4.56722 4.57543 4.58635 4.59988 4.60321 4.60647 4.61370 4.62851 4.64261 4.66473 4.66903 4.67883 4.68288 4.68705 4.70301 4.71314 4.71557 4.72594 4.74027 4.74732 4.75302 4.75901 4.81430 4.82732 4.84211 4.85727 4.86529 4.88251 4.88826 4.90235 4.91207 4.92479 4.94061 4.94815 4.96245 4.99190 4.99882 5.00355 5.00421 5.02089 5.02457 5.03948 5.05657 5.06248 5.08305 5.09228 5.09925 5.10474 5.10999 5.11772 5.14051 5.14562 5.15316 5.17136 5.18750 5.19547 5.22610 5.23436 5.23787 5.25526 5.25870 5.26905 5.27668 5.27846 5.29408 5.30689 5.31187 5.32929 5.33771 5.34369 5.34456 5.36034 5.37504 5.37858 5.38820 5.40288 5.41048 5.42668 5.45023 5.47071 5.47958 5.49168 5.51055 5.52956 5.54211 5.54562 5.55024 5.56728 5.59373 5.59787 5.60351 5.61275 5.62834 5.63922 5.67180 5.69336 5.75617 5.76230 5.82723 5.83307 5.86818 5.87658 5.89230 5.91315 5.92851 5.93109 5.94413 5.97118 6.00478 6.03471 6.12430 6.18645 6.19533 6.38298 6.45649 6.52029 6.81901 6.84056 7.00478 9.48726 9.52891 9.60271 11.10501 11.12650 11.19195 11.20587 11.27788 11.29691 20.73089 22.15970 22.36429 22.40502 22.47396 22.48389 22.67895 22.69685 22.70424 22.72240 22.72921 22.73505 22.75603 22.80254 22.83023 22.84135 22.86101 22.91866 22.98462 22.99145 23.03892 23.05706 23.07626 23.11329 23.13906 23.18726 23.23966 23.25960 23.28672 23.48038 23.59942 24.16121 25.76909 25.88157 29.49600 32.84499 32.87315 32.99662 43.90850 97.09458 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 0.139711 -0.637000 -0.617521 0.561672 -0.661406 -0.082923 -0.064008 -0.073765 -0.400928 0.182628 0.189339 0.180395 -0.399376 0.178593 0.189682 0.181728 -0.059425 0.156354 -0.176611 0.179884 -0.105483 0.183312 -0.289397 0.187939 0.192100 -0.174571 0.191879 0.196893 -0.159294 0.190415 0.194380 0.160322 -0.290114 0.194322 -0.103897 0.180697 -0.165003 0.177094 -0.049794 0.178457 0.294751 -0.331795 0.223210 0.210351 0.024268 -0.335360 0.202567 -0.286172 0.152418 0.115135 -0.210675 0.159614 -0.129193 0.163219 -0.203053 0.159532 0.104727 -0.242212 0.155902 -0.204791 0.155439 0.055896 -0.217105 0.153666 -0.287253 0.193928 0.074195 -0.008491 -0.00000 5.5784 7.4288 -0.0663 9.2903 -228.7634 -204.5183 -295.4963 -37.4570 24.1475 4.7297 14.1626 38.4077 -52.5703 -37.4570 24.1475 4.7297 -91.9236 59.9526 4.8954 1.6769 133.9509 -45.4265 -44.8430 2.8495 -13.4030 11.7080 -19803.8143 -5768.4383 -2137.0788 -679.5388 729.5831 -394.3613 56.7628 95.3489 13.4504 -4698.0955 -4570.5857 -1619.3379 59.6591 150.4281 -5.9365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN80 IROCA 2026-05-06T00:00:00.000 0 Ru2a_right 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.0851938 RMSD=2.310e-09 Dipole=2.1947029,2.9227322,-0.0260926 Quadrupole=10.5295804,28.5551733,-39.0847537,-27.8483256,17.9531112,3.5164375 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 -2.323689 -0.171999 0.071177 0 -2.722261 -0.231997 2.509613 0 -2.033295 -0.200481 -2.350355 0 -4.468255 -0.868125 -0.193354 0 -4.772867 -2.329339 0.031128 0 -2.540413 1.897007 0.013653 0 -0.274317 0.42725 0.475123 0 -1.451819 -2.057696 0.199294 0 -5.230295 -0.510098 -1.806734 0 -6.25186 -0.909012 -1.756807 0 -4.622046 -1.036711 -2.549713 0 -5.218855 0.563802 -2.028883 0 -5.618368 0.041969 0.87853 0 -5.560837 1.116694 0.661606 0 -5.278014 -0.149561 1.902853 0 -6.623743 -0.361024 0.698362 0 -3.472159 2.628712 -0.619376 0 -4.269668 2.072313 -1.106823 0 -3.432298 4.019589 -0.680352 0 -4.223563 4.557513 -1.204512 0 -2.369977 4.689944 -0.076667 0 -2.302845 5.779295 -0.106738 0 -1.379699 3.931873 0.552583 0 -0.516939 4.409584 1.020202 0 -1.488143 2.54343 0.586507 0 -0.468962 1.667783 1.263975 0 0.473968 2.209341 1.430162 0 -0.883344 1.366075 2.236141 0 0.25383 -0.696691 1.284664 0 -0.18399 -0.602286 2.288376 0 1.349674 -0.659675 1.37502 0 -0.201814 -2.021507 0.727226 0 0.589833 -3.165532 0.800292 0 1.593662 -3.094232 1.220936 0 0.086895 -4.379374 0.326451 0 0.691987 -5.28733 0.376898 0 -1.197819 -4.403689 -0.211238 0 -1.640042 -5.325579 -0.591609 0 -1.938032 -3.223181 -0.258498 0 -2.963181 -3.194323 -0.628196 0 1.942943 1.137549 -0.561588 0 0.522976 0.669698 -0.775052 0 0.465629 -0.249206 -1.364888 0 -0.033846 1.41525 -1.353902 0 3.044016 0.244055 -0.514444 0 2.912763 -1.169843 -0.75722 0 1.937978 -1.575986 -1.019718 0 3.980456 -2.014496 -0.682032 0 3.846572 -3.081616 -0.877311 0 5.295929 -1.536004 -0.36317 0 6.406558 -2.392641 -0.270014 0 6.266342 -3.463587 -0.436301 0 7.67251 -1.887515 0.027042 0 8.52532 -2.566693 0.09673 0 7.857543 -0.519944 0.232127 0 8.85184 -0.128722 0.461335 0 6.776327 0.374721 0.145919 0 6.938413 1.789375 0.342848 0 7.937509 2.171253 0.567111 0 5.87778 2.640227 0.248817 0 6.014138 3.714702 0.394467 0 4.556066 2.155724 -0.041754 0 3.453714 3.018157 -0.15674 0 3.603941 4.094635 -0.044024 0 2.183866 2.512763 -0.414884 0 1.34567 3.205524 -0.519662 0 4.355151 0.753844 -0.235393 0 5.472693 -0.134162 -0.150514