Gaussian 16 6-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RM062X Gen SP # M062X/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol)EmpiricalDispersion=GD3 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;44;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;42;43;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2229,-.0013,-.6346;4.3544,.5687,-1.7116;.9879,.2875,-2.7267;2.6834,-2.1964,-.9827;1.8967,-3.2286,-.1931;3.0093,-.0339,1.2671;.374,-.3428,.4444;1.7994,1.9808,-.1431;4.4203,-2.5854,-.638;4.561,-3.6551,-.8413;5.0597,-1.9345,-1.2468;4.5694,-2.3749,.4283;2.6021,-2.6685,-2.7253;2.8755,-3.7295,-2.8;1.5697,-2.4849,-3.0441;3.2769,-2.0072,-3.2848;4.2404,.3956,1.6058;4.9066,.5939,.7622;4.6139,.5822,2.934;5.6232,.9279,3.1633;3.6821,.3365,3.9443;3.9419,.4869,4.9943;2.405,-.1,3.5858;1.6447,-.3017,4.3426;2.0991,-.2888,2.2393;.7972,-.8703,1.7675;.9697,-1.9481,1.6188;.0092,-.7417,2.5267;-.2877,.9835,.5453;-.8845,1.1076,-.3679;-.9847,1.0184,1.3974;.6635,2.1437,.5646;.3493,3.3647,1.1623;-.5716,3.463,1.7399;1.2155,4.4457,.9916;.9883,5.4127,1.446;2.3704,4.2702,.2274;3.07,5.0899,.0572;2.6347,3.0168,-.3202;3.5261,2.7983,-.9131;-.5454,-1.3263,-.2474;-.0456,-2.2982,-.1718;-.5324,-1.0367,-1.3012;-1.944,-1.3838,.3149;-3.0164,-.664,-.2745;-2.8699,.1045,-1.4877;-1.9096,.1231,-2.0055;-3.9126,.8063,-2.0174;-3.7704,1.3765,-2.9387;-5.209,.8121,-1.4008;-6.2912,1.5362,-1.9313;-6.1419,2.1205,-2.8425;-7.5395,1.5103,-1.3091;-8.3699,2.0786,-1.7345;-7.7355,.7612,-.1484;-8.7158,.7421,.3343;-6.6828,.0201,.4169;-6.8556,-.7653,1.6084;-7.8408,-.7814,2.0814;-5.822,-1.4781,2.1388;-5.9665,-2.0755,3.0426;-4.5188,-1.4683,1.5319;-3.4456,-2.204,2.0603;-3.6063,-2.8189,2.9493;-2.1925,-2.1595,1.4575;-1.3793,-2.7566,1.8755;-4.3085,-.6962,.3468;-5.3976,.0438,-.2111; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1547469.1.llarga3d.q/Gau-32011.inp" -scrdir="/sgetmp/1547469.1.llarga3d.q/" nproc=8 mem=30Gb # M062X/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) Emp 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=-55,124=31/1,2,3 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-Cl 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 on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 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 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 68 68 68 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.3922000000001 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1.95299 1.95577 1.96362 1.96628 1.97276 1.97672 1.97872 1.98627 1.99258 1.99715 2.00049 2.01119 2.01450 2.01827 2.02142 2.02436 2.02901 2.03721 2.04117 2.04576 2.04759 2.05059 2.05754 2.06018 2.06170 2.06920 2.07232 2.07551 2.07982 2.08645 2.09224 2.10158 2.10344 2.10616 2.10889 2.11306 2.11772 2.12031 2.12418 2.12681 2.13341 2.14195 2.14365 2.14727 2.15116 2.15321 2.15721 2.16456 2.16818 2.16964 2.17297 2.17675 2.17891 2.18088 2.18360 2.18781 2.19136 2.19472 2.19582 2.19839 2.20390 2.20696 2.21180 2.21325 2.21660 2.21691 2.22336 2.22686 2.22969 2.23220 2.23820 2.24258 2.24496 2.24723 2.25030 2.25231 2.25973 2.26222 2.26660 2.26850 2.27333 2.27401 2.27807 2.28104 2.28483 2.28884 2.29202 2.29377 2.29682 2.30362 2.30737 2.31262 2.31819 2.32234 2.32717 2.32995 2.33784 2.33976 2.34266 2.34964 2.35249 2.35999 2.36723 2.37716 2.38263 2.38571 2.39341 2.39684 2.40284 2.41309 2.41936 2.42221 2.42822 2.43086 2.43449 2.44467 2.44547 2.45021 2.45431 2.46134 2.46730 2.46792 2.47164 2.47434 2.47907 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2.96688 2.97249 2.97443 2.98351 2.98591 2.99005 2.99595 3.00012 3.00496 3.00643 3.01166 3.01580 3.02166 3.02505 3.02889 3.03454 3.03923 3.04077 3.04471 3.04828 3.05041 3.05647 3.06768 3.07095 3.07246 3.07429 3.07803 3.08136 3.08249 3.08496 3.09028 3.09507 3.09634 3.10516 3.10591 3.11116 3.11744 3.12024 3.12729 3.12945 3.13475 3.13938 3.14460 3.14688 3.14850 3.15148 3.15549 3.15765 3.16240 3.16497 3.16826 3.16882 3.17379 3.17736 3.17927 3.18020 3.18306 3.18508 3.19012 3.19276 3.19696 3.20057 3.20299 3.20734 3.20812 3.21038 3.21501 3.21947 3.22391 3.22680 3.23157 3.23497 3.24181 3.24784 3.24979 3.25446 3.25877 3.25922 3.26758 3.27210 3.27472 3.27699 3.28547 3.28776 3.28923 3.29047 3.29553 3.29871 3.30089 3.30591 3.30892 3.31334 3.31598 3.31929 3.32741 3.32979 3.33066 3.33476 3.33877 3.34814 3.34896 3.35080 3.35576 3.35911 3.36127 3.36733 3.37249 3.37466 3.37794 3.38139 3.38382 3.39406 3.39686 3.39915 3.40106 3.40292 3.40584 3.41219 3.41533 3.42104 3.42355 3.42607 3.43198 3.43380 3.43604 3.44351 3.44599 3.45216 3.45372 3.45637 3.46226 3.46368 3.46909 3.47155 3.47420 3.47737 3.48308 3.48681 3.48958 3.49312 3.49933 3.50269 3.50445 3.51084 3.51497 3.51803 3.52512 3.52643 3.52932 3.53623 3.53714 3.54534 3.54787 3.55193 3.55670 3.56167 3.56842 3.57348 3.57474 3.57692 3.58377 3.59199 3.59729 3.60227 3.60530 3.60798 3.60860 3.61398 3.61662 3.62100 3.62241 3.63113 3.64147 3.64370 3.65051 3.65122 3.65409 3.65669 3.65962 3.66807 3.67643 3.68434 3.69324 3.69641 3.70472 3.71160 3.71288 3.72614 3.72972 3.73156 3.74366 3.74698 3.76417 3.76577 3.76851 3.77652 3.78447 3.79922 3.80312 3.81808 3.82083 3.82578 3.83135 3.84552 3.85037 3.85854 3.86100 3.86489 3.87264 3.87688 3.88272 3.89063 3.89471 3.90807 3.90845 3.91980 3.92775 3.93096 3.93596 3.95276 3.95878 3.96596 3.97691 3.97996 3.98664 3.99430 3.99965 4.00941 4.02014 4.03046 4.03137 4.03504 4.04107 4.04962 4.05967 4.06403 4.06675 4.07184 4.07916 4.08783 4.09443 4.10111 4.10569 4.11556 4.11899 4.12561 4.13611 4.14564 4.14905 4.15464 4.15754 4.16015 4.16153 4.17076 4.17788 4.19273 4.19418 4.20404 4.21112 4.21326 4.21674 4.22464 4.22973 4.24053 4.24422 4.24847 4.25287 4.25548 4.26208 4.26785 4.27127 4.27649 4.28086 4.28879 4.29630 4.30074 4.30242 4.30946 4.31414 4.32263 4.32586 4.32871 4.33711 4.34356 4.35409 4.36111 4.36848 4.37098 4.37665 4.37872 4.38189 4.39749 4.40923 4.41774 4.43148 4.43449 4.44184 4.45087 4.46320 4.46931 4.48496 4.48841 4.49784 4.50558 4.52164 4.53303 4.53933 4.55559 4.56251 4.56958 4.57554 4.58402 4.59809 4.60995 4.61958 4.62474 4.63094 4.64493 4.67104 4.69132 4.70035 4.71928 4.72928 4.73129 4.73759 4.75233 4.78143 4.79424 4.80897 4.82337 4.83018 4.84589 4.85112 4.85334 4.85878 4.87959 4.88351 4.89942 4.91503 4.93389 4.94311 4.94829 4.95232 4.95624 4.97954 4.98850 4.99907 5.00457 5.01035 5.03459 5.03975 5.05753 5.07021 5.07874 5.10284 5.10776 5.11322 5.12220 5.16501 5.16722 5.18163 5.18788 5.19756 5.20709 5.21005 5.21492 5.23131 5.24543 5.24821 5.25746 5.26665 5.26999 5.27990 5.29597 5.31030 5.31470 5.32473 5.35229 5.37654 5.38149 5.39507 5.42202 5.43108 5.43760 5.44277 5.45723 5.46412 5.47110 5.49530 5.51625 5.53849 5.54569 5.56196 5.58809 5.63951 5.67012 5.69760 5.73030 5.74680 5.76011 5.78022 5.78511 5.82788 5.83163 5.85552 5.88854 5.96285 6.01970 6.04292 6.17384 6.41151 6.45064 6.71305 6.73420 6.91044 9.46253 9.53922 9.57373 11.07964 11.11543 11.12514 11.17257 11.22561 11.27397 20.73687 22.16034 22.35325 22.42298 22.45877 22.49783 22.66134 22.68049 22.68895 22.70327 22.71633 22.72587 22.73672 22.79213 22.81300 22.82767 22.84211 22.90416 22.97070 22.98139 23.01482 23.04430 23.06207 23.10016 23.12369 23.17610 23.21490 23.25466 23.27496 23.46104 23.57777 24.12790 25.74789 25.84354 29.08206 32.81613 32.91785 32.93190 43.98814 96.71340 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 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 0.514088 -0.703260 -0.679350 0.561598 -0.663348 -0.231741 -0.068868 -0.195161 -0.457281 0.202473 0.203710 0.204653 -0.448547 0.198667 0.201126 0.206838 -0.085974 0.227826 -0.173221 0.195444 -0.131640 0.197577 -0.218935 0.196731 0.239681 -0.375092 0.254999 0.220807 -0.338171 0.222648 0.228383 0.211402 -0.222076 0.198003 -0.129594 0.196578 -0.187327 0.194781 -0.064781 0.208323 -0.587820 0.257909 0.260593 0.212748 0.018925 -0.305157 0.205030 -0.233855 0.181559 0.050902 -0.216406 0.180209 -0.170074 0.183976 -0.210957 0.179492 0.060325 -0.225961 0.179167 -0.230331 0.177700 0.044096 -0.206740 0.181513 -0.199770 0.207431 0.059446 0.034079 -0.00000 -2.1470 2.9757 15.3109 15.7445 -238.5294 -243.1813 -252.0338 -10.2668 26.6443 10.1122 6.0521 1.4002 -7.4523 -10.2668 26.6443 10.1122 -23.5904 135.8060 131.9941 114.5768 7.9294 146.8047 46.5991 -42.8318 -4.3959 109.6814 -19758.5174 -4577.9600 -4366.4370 -664.3299 262.5185 130.4819 196.8352 293.4034 40.8133 -4320.2202 -4121.8674 -1494.7862 -114.3162 -130.9951 -83.8430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN55 IROCA 2026-05-06T00:00:00.000 0 Ru2c-Cl 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2851.808666 RMSD=5.982e-09 Dipole=-0.844707,1.1707135,6.0237907 Quadrupole=4.4995833,1.0410403,-5.5406235,-7.6330833,19.8093957,7.5181638 PG=C01 [X(C31H29Cl2N3O1Ru1S1)] 0 2.222886 -0.001272 -0.634561 0 4.354378 0.568707 -1.711614 0 0.987871 0.287547 -2.726737 0 2.683395 -2.196418 -0.982655 0 1.896697 -3.228634 -0.193121 0 3.009257 -0.033893 1.267092 0 0.37405 -0.342849 0.444414 0 1.799419 1.980844 -0.143082 0 4.420308 -2.585418 -0.638007 0 4.561027 -3.655097 -0.841301 0 5.059652 -1.934463 -1.246822 0 4.569393 -2.374873 0.428342 0 2.602111 -2.668508 -2.725335 0 2.875474 -3.729464 -2.800001 0 1.569693 -2.484887 -3.044082 0 3.276882 -2.007221 -3.284799 0 4.240366 0.395589 1.605811 0 4.90664 0.593899 0.762178 0 4.613912 0.582227 2.933959 0 5.623207 0.927915 3.163273 0 3.682142 0.336542 3.944343 0 3.941945 0.486929 4.994276 0 2.405004 -0.100044 3.58584 0 1.64475 -0.301679 4.342607 0 2.099075 -0.288777 2.239255 0 0.797177 -0.870346 1.767491 0 0.969668 -1.948111 1.618824 0 0.009222 -0.74166 2.526754 0 -0.287711 0.983531 0.545254 0 -0.884536 1.107545 -0.367851 0 -0.984709 1.018347 1.397407 0 0.663511 2.143692 0.564627 0 0.349317 3.364731 1.162295 0 -0.571561 3.462998 1.739871 0 1.215491 4.445703 0.99159 0 0.988353 5.412665 1.445946 0 2.370425 4.270203 0.227407 0 3.070024 5.089926 0.057228 0 2.634751 3.016772 -0.320252 0 3.526055 2.798301 -0.913082 0 -0.545357 -1.326326 -0.247403 0 -0.045596 -2.298254 -0.171791 0 -0.532416 -1.036647 -1.301197 0 -1.943998 -1.383824 0.314877 0 -3.016392 -0.66397 -0.274507 0 -2.869896 0.104494 -1.487679 0 -1.90962 0.123055 -2.005471 0 -3.912592 0.806325 -2.01736 0 -3.770408 1.376537 -2.938739 0 -5.209034 0.812072 -1.400808 0 -6.291166 1.536163 -1.931274 0 -6.141861 2.120518 -2.84253 0 -7.539456 1.510304 -1.309052 0 -8.369889 2.078612 -1.734527 0 -7.735461 0.761165 -0.148366 0 -8.715803 0.742063 0.334303 0 -6.682754 0.020124 0.416914 0 -6.855605 -0.765345 1.608381 0 -7.840782 -0.781405 2.081369 0 -5.821947 -1.47809 2.138824 0 -5.966459 -2.075487 3.042587 0 -4.518811 -1.468318 1.531874 0 -3.445635 -2.204027 2.060276 0 -3.606296 -2.818931 2.949298 0 -2.192541 -2.159554 1.457546 0 -1.379249 -2.756628 1.875513 0 -4.308456 -0.696163 0.346854 0 -5.397608 0.043767 -0.211118