Gaussian 16 6-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen SP # B3LYP/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol)EmpiricalDispersion=GD3BJ 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/1547467.1.llarga3d.q/Gau-30184.inp" -scrdir="/sgetmp/1547467.1.llarga3d.q/" nproc=8 mem=30Gb # B3LYP/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=-5,124=41/1,2,3 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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1.90926 1.91688 1.92090 1.92564 1.93207 1.93774 1.94286 1.95022 1.95402 1.95549 1.96369 1.97084 1.97773 1.98000 1.98241 1.98894 1.99344 1.99458 2.00163 2.00508 2.00966 2.01222 2.01419 2.02162 2.02530 2.02608 2.03015 2.03601 2.03933 2.04274 2.05088 2.05816 2.06024 2.06595 2.06913 2.07177 2.07564 2.07961 2.08385 2.08476 2.09323 2.09649 2.10442 2.10696 2.11194 2.11518 2.11802 2.12095 2.12693 2.13100 2.13462 2.13910 2.14257 2.14362 2.14511 2.15127 2.15210 2.15588 2.15978 2.16081 2.16403 2.16925 2.17058 2.17574 2.17686 2.17858 2.18120 2.18888 2.19159 2.19426 2.19795 2.20414 2.20931 2.21163 2.21516 2.21587 2.22081 2.23034 2.23274 2.23495 2.23807 2.24306 2.24402 2.24763 2.25045 2.25410 2.25996 2.26152 2.26355 2.26590 2.27496 2.27611 2.28210 2.28688 2.29673 2.30164 2.30228 2.30826 2.31044 2.31371 2.31872 2.32327 2.33418 2.34051 2.35308 2.35447 2.36406 2.36806 2.37168 2.37756 2.38636 2.39252 2.39730 2.40401 2.40527 2.41066 2.41873 2.42005 2.42533 2.43058 2.43699 2.44240 2.44659 2.44823 2.44897 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2.95495 2.95838 2.96325 2.96695 2.97377 2.97792 2.98197 2.98822 2.99067 2.99424 2.99881 3.00213 3.00836 3.01301 3.01550 3.01909 3.02312 3.02735 3.03709 3.03764 3.04205 3.04601 3.05143 3.05831 3.06442 3.06482 3.06749 3.07067 3.07218 3.07555 3.07848 3.08324 3.08797 3.09283 3.09560 3.09863 3.10406 3.11121 3.11579 3.12224 3.12437 3.12742 3.13241 3.13818 3.14038 3.14149 3.14455 3.14835 3.15020 3.15569 3.15718 3.15924 3.16264 3.16757 3.16986 3.17194 3.17480 3.17900 3.17966 3.18192 3.18909 3.19188 3.19531 3.19886 3.20172 3.20464 3.20644 3.20938 3.21281 3.21448 3.22345 3.22913 3.23341 3.23912 3.24276 3.24412 3.24814 3.25101 3.25660 3.26245 3.26720 3.27028 3.27562 3.28160 3.28440 3.28706 3.29059 3.29211 3.29850 3.30007 3.30442 3.30734 3.31477 3.31623 3.31715 3.32550 3.32956 3.33472 3.33678 3.34231 3.34647 3.34942 3.35335 3.35695 3.35872 3.36395 3.36761 3.37120 3.37333 3.37568 3.37881 3.38163 3.39111 3.39636 3.39845 3.40128 3.40509 3.41026 3.41443 3.41797 3.42468 3.42883 3.43100 3.43695 3.43807 3.44012 3.44422 3.45086 3.45575 3.45786 3.46175 3.46644 3.46852 3.47278 3.47428 3.48092 3.48228 3.48604 3.48954 3.49200 3.49407 3.50430 3.50745 3.50874 3.51643 3.52253 3.52495 3.53098 3.53265 3.53708 3.54394 3.54515 3.55334 3.55682 3.56155 3.56322 3.57130 3.57855 3.58276 3.58527 3.58869 3.59194 3.60188 3.60401 3.61127 3.61289 3.61546 3.61752 3.62435 3.62547 3.63111 3.63382 3.64048 3.65310 3.65605 3.66043 3.66154 3.66283 3.66868 3.67331 3.67948 3.68828 3.69480 3.70363 3.70647 3.71412 3.71982 3.72296 3.73725 3.74172 3.74494 3.75065 3.75428 3.77439 3.77641 3.77792 3.78677 3.79712 3.80914 3.81506 3.83021 3.83074 3.83691 3.84256 3.86010 3.86599 3.87172 3.87370 3.87930 3.88594 3.88944 3.89726 3.90227 3.90846 3.91647 3.91917 3.92702 3.93447 3.93802 3.95003 3.96459 3.97149 3.97979 3.98918 3.99765 4.00089 4.01122 4.01622 4.02300 4.03420 4.04061 4.04744 4.05189 4.06095 4.06652 4.07603 4.08535 4.09889 4.10238 4.10687 4.11045 4.11635 4.12223 4.12475 4.13494 4.14069 4.14800 4.15007 4.15297 4.17286 4.18451 4.18672 4.18734 4.19170 4.19784 4.20504 4.20977 4.22272 4.22431 4.23050 4.23217 4.24003 4.24385 4.24944 4.25533 4.26791 4.27471 4.27919 4.28219 4.28909 4.29985 4.30386 4.30872 4.31067 4.31974 4.32258 4.32695 4.33356 4.33948 4.34459 4.35070 4.35618 4.36494 4.37009 4.38254 4.38424 4.39260 4.39572 4.40157 4.40630 4.41265 4.42707 4.42951 4.44101 4.45035 4.46082 4.46745 4.47406 4.48363 4.49007 4.49037 4.51129 4.51440 4.52045 4.53039 4.55641 4.56305 4.57475 4.58612 4.59719 4.60682 4.60995 4.61969 4.62999 4.64292 4.65006 4.65758 4.66484 4.68114 4.70958 4.72159 4.73064 4.76306 4.77081 4.77834 4.78054 4.79710 4.82729 4.83485 4.84711 4.86063 4.86835 4.88163 4.90020 4.91013 4.91508 4.92468 4.93218 4.93829 4.96754 4.98390 4.98767 4.99463 5.00217 5.00770 5.02598 5.03425 5.04752 5.05234 5.06004 5.09229 5.10058 5.12055 5.12155 5.13091 5.15581 5.15893 5.16339 5.17514 5.17664 5.19816 5.20571 5.20695 5.23340 5.24060 5.24720 5.25177 5.25677 5.27029 5.28180 5.29692 5.30736 5.31306 5.32138 5.33724 5.35046 5.36268 5.37504 5.41791 5.42601 5.43553 5.45137 5.45951 5.46649 5.47770 5.48449 5.48589 5.50115 5.50264 5.53760 5.57615 5.58775 5.60058 5.63699 5.66632 5.70009 5.72914 5.78441 5.79367 5.80716 5.83033 5.83936 5.85311 5.88598 5.90755 5.93178 5.96289 6.05401 6.09509 6.11919 6.28787 6.40909 6.45015 6.71982 6.74171 6.91740 9.38336 9.45974 9.49554 10.97831 11.01544 11.02579 11.07414 11.12855 11.17746 20.63505 22.03353 22.22629 22.29809 22.33568 22.37529 22.54059 22.56006 22.56908 22.58483 22.59732 22.60734 22.61808 22.67404 22.69507 22.71033 22.72454 22.78821 22.85675 22.86723 22.90223 22.93249 22.95040 22.98903 23.01305 23.06681 23.10748 23.14752 23.16684 23.35555 23.47369 24.03283 25.59665 25.69405 29.12074 32.68013 32.77965 32.79809 43.81589 95.52773 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 0.091097 -0.635258 -0.616502 0.594699 -0.664979 -0.133004 -0.024775 -0.078795 -0.372065 0.165643 0.170287 0.171924 -0.366325 0.164243 0.174146 0.167464 -0.051785 0.191132 -0.129120 0.163317 -0.102938 0.166889 -0.256575 0.162277 0.179098 -0.101809 0.174374 0.159302 -0.103650 0.156818 0.158693 0.167246 -0.259305 0.162477 -0.100304 0.166472 -0.141650 0.163399 -0.047733 0.181109 -0.311127 0.182696 0.204505 0.211559 0.042676 -0.290614 0.203371 -0.252382 0.139575 0.112668 -0.200203 0.147125 -0.133508 0.147975 -0.191061 0.146367 0.119665 -0.224748 0.141783 -0.204144 0.141826 0.102448 -0.208199 0.142132 -0.207486 0.154971 0.017230 -0.000633 -0.00000 -2.4066 2.9295 14.8005 15.2784 -244.7023 -245.8731 -254.9567 -9.1619 25.6211 10.1449 3.8084 2.6376 -6.4460 -9.1619 25.6211 10.1449 -2.7122 127.6892 121.5125 109.7984 3.1841 138.9003 44.6730 -41.1460 -5.1316 100.2196 -20230.7051 -4661.9241 -4446.1328 -595.2762 242.2470 127.4611 184.0365 262.3518 41.7036 -4367.5009 -4197.0407 -1517.0308 -89.7173 -121.5953 -81.5470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN54 IROCA 2026-05-06T00:00:00.000 0 Ru2c-Cl 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.8369692 RMSD=6.661e-09 Dipole=-0.9468472,1.1525685,5.8229763 Quadrupole=2.8314699,1.9609786,-4.7924485,-6.8116843,19.0486764,7.5424881 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