Gaussian 16 6-Mar-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;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/1523803.1.llarga3d.q/Gau-21430.inp" -scrdir="/sgetmp/1523803.1.llarga3d.q/" chk=/users/iroca/tfm/ts/2b-2c/chloro/Ru2c9_wB97XD.chk nproc=16 mem=100Gb # 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 Ru2c9 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 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,-.7417,2.5268;-.2877,.9835,.5453;-.8845,1.1075,-.3679;-.9847,1.0183,1.3974;.6635,2.1437,.5646;.3493,3.3647,1.1623;-.5716,3.463,1.7399;1.2155,4.4457,.9916;.9884,5.4127,1.4459;2.3704,4.2702,.2274;3.07,5.0899,.0572;2.6348,3.0168,-.3203;3.5261,2.7983,-.9131;-.5454,-1.3263,-.2474;-.0456,-2.2983,-.1718;-.5324,-1.0366,-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;-5.8219,-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,-2.1596,1.4575;-1.3792,-2.7566,1.8755;-4.3085,-.6962,.3469;-5.3976,.0438,-.2111; 0.1444326 0.0492208 0.0485573 19 -2852.09187165 PT87686.100S Fri Mar 6 17:32:44 2026 -101.60854 -101.60382 -89.14377 -19.21911 -14.49565 -14.48647 -14.47797 -10.34861 -10.34780 -10.33349 -10.33190 -10.32634 -10.32531 -10.31429 -10.31350 -10.30925 -10.30899 -10.30730 -10.30591 -10.30589 -10.30557 -10.30511 -10.30438 -10.30435 -10.30360 -10.30309 -10.30178 -10.29945 -10.29889 -10.29444 -10.29399 -10.29367 -10.29309 -10.29284 -10.29283 -10.29281 -10.29223 -10.29219 -9.49465 -9.48986 -8.16024 -7.23734 -7.23441 -7.23432 -7.23246 -7.22966 -7.22961 -6.10805 -6.10737 -6.10334 -3.09533 -1.93777 -1.93136 -1.92790 -1.11762 -1.08447 -1.07100 -1.04727 -0.99858 -0.95673 -0.93514 -0.91617 -0.91374 -0.90453 -0.90224 -0.89143 -0.89028 -0.87239 -0.85006 -0.83558 -0.82704 -0.82509 -0.82050 -0.81712 -0.80699 -0.79388 -0.75179 -0.74291 -0.73975 -0.72731 -0.72202 -0.71613 -0.71370 -0.70292 -0.70127 -0.68059 -0.63789 -0.62972 -0.62265 -0.61414 -0.60499 -0.60375 -0.59780 -0.58760 -0.58398 -0.57475 -0.57224 -0.56385 -0.56061 -0.55018 -0.54345 -0.54222 -0.53984 -0.53909 -0.52815 -0.52585 -0.52352 -0.51953 -0.51712 -0.51299 -0.51175 -0.50888 -0.50579 -0.50081 -0.49906 -0.48994 -0.48655 -0.48304 -0.47964 -0.47468 -0.46939 -0.46679 -0.46145 -0.45799 -0.45554 -0.45296 -0.45088 -0.44810 -0.43814 -0.43450 -0.42527 -0.41694 -0.41134 -0.40528 -0.40306 -0.39623 -0.38539 -0.38061 -0.36974 -0.36738 -0.36298 -0.36038 -0.35953 -0.35682 -0.35144 -0.34447 -0.34086 -0.33786 -0.33331 -0.32680 -0.30746 -0.28198 -0.27138 -0.27002 -0.26413 -0.01099 0.01166 0.02222 0.02304 0.02876 0.04734 0.05289 0.06014 0.06434 0.06989 0.08326 0.09006 0.09905 0.10232 0.10492 0.11175 0.11574 0.11794 0.12425 0.12720 0.13289 0.13643 0.14151 0.14381 0.14589 0.15208 0.15289 0.15685 0.15787 0.16245 0.16587 0.16747 0.17326 0.17572 0.17735 0.18030 0.18446 0.18508 0.18987 0.19250 0.19313 0.19660 0.19842 0.20111 0.20376 0.20939 0.21196 0.21452 0.21587 0.22590 0.22713 0.22867 0.23322 0.23363 0.23556 0.24002 0.24132 0.24548 0.24903 0.25491 0.25750 0.25877 0.26154 0.26350 0.26524 0.26701 0.26938 0.27057 0.27274 0.28016 0.28084 0.28229 0.28520 0.28684 0.28870 0.29103 0.29433 0.29926 0.30254 0.30435 0.30672 0.30946 0.31196 0.31279 0.31407 0.31566 0.32000 0.32071 0.32141 0.32323 0.32650 0.32713 0.33048 0.33305 0.33552 0.33756 0.33922 0.34156 0.34284 0.34748 0.34959 0.35064 0.35384 0.35553 0.35754 0.36073 0.36403 0.36500 0.36775 0.36975 0.37017 0.37193 0.37245 0.37830 0.38295 0.38747 0.38772 0.39154 0.39292 0.39638 0.39731 0.40026 0.40324 0.40521 0.40558 0.41072 0.41132 0.41373 0.41633 0.41916 0.42358 0.42587 0.42785 0.43023 0.43586 0.43718 0.43812 0.43996 0.44334 0.44506 0.44962 0.45087 0.45474 0.45755 0.45816 0.46357 0.46503 0.46574 0.47243 0.47615 0.47683 0.47812 0.48177 0.48369 0.48527 0.48611 0.49129 0.49254 0.49517 0.49599 0.49838 0.49945 0.50152 0.50337 0.50518 0.50733 0.50793 0.51651 0.51855 0.52273 0.52381 0.52614 0.52763 0.53046 0.53347 0.53862 0.54542 0.54591 0.54700 0.55063 0.55476 0.55661 0.55854 0.56073 0.56253 0.56554 0.56968 0.57438 0.57656 0.57700 0.57875 0.58117 0.58135 0.58709 0.58760 0.58861 0.59097 0.59495 0.59836 0.59918 0.60231 0.60691 0.60788 0.61290 0.61583 0.61626 0.62048 0.62325 0.62687 0.62929 0.63173 0.63753 0.64085 0.64629 0.64854 0.65290 0.65414 0.66306 0.66373 0.67105 0.67360 0.67653 0.67917 0.68362 0.68568 0.68713 0.69211 0.69705 0.69889 0.70159 0.70578 0.70771 0.71048 0.71167 0.71295 0.71371 0.71977 0.72267 0.72383 0.73045 0.73393 0.73700 0.74151 0.74270 0.74392 0.74538 0.74896 0.75405 0.75541 0.75836 0.76145 0.76812 0.76975 0.77208 0.77437 0.77585 0.77905 0.78144 0.78430 0.78733 0.78809 0.79351 0.79536 0.79894 0.80033 0.80398 0.80759 0.80889 0.81277 0.81476 0.82071 0.82190 0.82550 0.82717 0.83167 0.83450 0.83856 0.83943 0.84200 0.84573 0.84839 0.85184 0.85338 0.85425 0.85891 0.86269 0.86831 0.87001 0.87324 0.87533 0.87638 0.88090 0.88292 0.88684 0.88996 0.89536 0.90187 0.90416 0.90563 0.91088 0.91363 0.91848 0.92058 0.92232 0.92393 0.92683 0.93011 0.93657 0.93862 0.94330 0.94590 0.94761 0.95066 0.95353 0.95747 0.96350 0.96467 0.96800 0.97069 0.97653 0.97903 0.98531 0.98715 0.99321 1.00107 1.00304 1.00846 1.01113 1.01755 1.02005 1.02347 1.02612 1.03162 1.03810 1.04315 1.04402 1.04889 1.05057 1.05186 1.05640 1.06340 1.06938 1.07026 1.07383 1.07506 1.08104 1.08407 1.08705 1.09575 1.09747 1.10405 1.11080 1.11725 1.11793 1.11951 1.12327 1.12973 1.13147 1.13818 1.14388 1.14484 1.14664 1.15549 1.16313 1.16913 1.17280 1.18083 1.18178 1.18643 1.18801 1.19178 1.19715 1.20469 1.21031 1.21415 1.21825 1.22109 1.22530 1.22615 1.23110 1.23386 1.24064 1.24600 1.25048 1.25415 1.25651 1.26278 1.26813 1.27083 1.28191 1.28413 1.28958 1.29172 1.29980 1.30414 1.31221 1.31560 1.31970 1.32365 1.32642 1.33047 1.33291 1.34283 1.34522 1.34918 1.35279 1.35654 1.36226 1.36714 1.37075 1.37696 1.38549 1.38587 1.38936 1.39463 1.40001 1.40433 1.40946 1.41458 1.41715 1.42110 1.42547 1.42851 1.43042 1.43480 1.43939 1.44359 1.44946 1.45256 1.46038 1.46817 1.46966 1.47490 1.48036 1.48287 1.48402 1.49264 1.50302 1.50576 1.51447 1.51706 1.52168 1.53173 1.53472 1.53852 1.54083 1.54583 1.54671 1.55110 1.55423 1.55750 1.56254 1.56764 1.57051 1.57407 1.57510 1.57995 1.58333 1.58720 1.59025 1.59563 1.59953 1.59995 1.60078 1.60823 1.61138 1.61475 1.61962 1.62592 1.62812 1.63116 1.63227 1.63994 1.64301 1.64889 1.65120 1.65382 1.65805 1.66065 1.66378 1.67020 1.67513 1.67905 1.68291 1.68686 1.69230 1.69638 1.70180 1.70334 1.70905 1.71516 1.71713 1.71847 1.72725 1.73269 1.73864 1.74373 1.74562 1.75054 1.75339 1.75671 1.75866 1.76342 1.76381 1.76698 1.77187 1.77513 1.78079 1.78229 1.78327 1.78658 1.79064 1.79154 1.79693 1.79963 1.79984 1.80282 1.80748 1.81564 1.82066 1.82558 1.82791 1.83220 1.83468 1.83597 1.83761 1.84192 1.84784 1.85043 1.85484 1.85655 1.86233 1.86635 1.87127 1.87923 1.88119 1.88832 1.89301 1.89966 1.90581 1.90651 1.90842 1.91853 1.91898 1.93206 1.93422 1.94341 1.95170 1.95231 1.95746 1.95945 1.96789 1.97207 1.97541 1.98425 1.98764 1.99005 1.99074 2.00045 2.00738 2.01181 2.01729 2.02222 2.02820 2.03268 2.03976 2.04393 2.04606 2.05402 2.06044 2.06859 2.07018 2.07345 2.07852 2.08383 2.08421 2.09261 2.09566 2.09976 2.10341 2.10495 2.11358 2.11567 2.11798 2.12417 2.12851 2.13219 2.13590 2.14310 2.15084 2.15490 2.16006 2.16257 2.16533 2.16938 2.17309 2.17616 2.17820 2.18559 2.18966 2.19709 2.20040 2.20517 2.20828 2.21060 2.21441 2.22101 2.22475 2.22610 2.23151 2.23447 2.23568 2.23834 2.24284 2.24361 2.24799 2.25124 2.25321 2.25564 2.26108 2.26313 2.26772 2.26905 2.27031 2.27343 2.28097 2.28436 2.28681 2.28981 2.29596 2.30053 2.30334 2.30715 2.30799 2.31225 2.32116 2.32353 2.32647 2.32929 2.33451 2.33539 2.33867 2.34211 2.34592 2.35187 2.35297 2.35358 2.35759 2.36565 2.36796 2.37393 2.37785 2.38729 2.39272 2.39337 2.40030 2.40227 2.40504 2.40999 2.41468 2.42584 2.43225 2.44359 2.44539 2.45456 2.45902 2.46252 2.46833 2.47759 2.48330 2.48853 2.49432 2.49665 2.50149 2.51071 2.51139 2.51556 2.52419 2.52788 2.53314 2.53799 2.53911 2.54065 2.54817 2.55180 2.55517 2.55864 2.56346 2.56874 2.57513 2.58303 2.58618 2.59136 2.60406 2.60742 2.61412 2.61673 2.62445 2.62922 2.63340 2.63631 2.64167 2.64427 2.64523 2.64875 2.65585 2.65733 2.66478 2.66583 2.67083 2.67241 2.67432 2.68077 2.68476 2.68750 2.68828 2.69444 2.69754 2.69891 2.70229 2.70836 2.71136 2.71490 2.72259 2.72441 2.72650 2.73268 2.73696 2.74078 2.74281 2.75101 2.75585 2.75823 2.76032 2.76180 2.76935 2.77165 2.77716 2.77811 2.78174 2.78474 2.78972 2.79113 2.79613 2.79912 2.80520 2.80949 2.81082 2.81384 2.81813 2.81933 2.82143 2.82452 2.82609 2.82769 2.83851 2.83973 2.84408 2.84920 2.85337 2.85743 2.85901 2.86344 2.86871 2.87190 2.87609 2.87707 2.88337 2.88434 2.88727 2.88924 2.89744 2.90041 2.90189 2.90562 2.90808 2.90932 2.91197 2.91360 2.91909 2.92779 2.92882 2.93398 2.93743 2.94046 2.94356 2.94541 2.95208 2.95684 2.96092 2.96307 2.96694 2.97408 2.97719 2.97939 2.98875 2.99127 2.99677 2.99957 3.00318 3.00980 3.01543 3.02124 3.02414 3.02900 3.03317 3.03704 3.03944 3.04315 3.04712 3.05287 3.05726 3.06273 3.06603 3.07104 3.07827 3.08100 3.08439 3.08486 3.09044 3.09626 3.10053 3.10391 3.10660 3.11222 3.11599 3.12275 3.12536 3.12955 3.13290 3.13817 3.14740 3.15063 3.15299 3.15480 3.15927 3.16082 3.16371 3.16513 3.17154 3.17616 3.18111 3.18504 3.18705 3.19267 3.19876 3.20273 3.20935 3.21304 3.21560 3.22025 3.22509 3.22794 3.22880 3.23248 3.23550 3.23989 3.24400 3.24578 3.24661 3.24967 3.25533 3.25736 3.26003 3.26184 3.26642 3.26798 3.27038 3.27938 3.28020 3.28321 3.28622 3.28955 3.29150 3.29325 3.29751 3.30202 3.30467 3.31149 3.31720 3.31947 3.32515 3.33068 3.33274 3.33671 3.33810 3.34322 3.35145 3.35522 3.35868 3.36373 3.36869 3.37287 3.37521 3.37852 3.38012 3.38777 3.38836 3.39267 3.39520 3.40352 3.40475 3.40598 3.41441 3.41766 3.42472 3.42580 3.43003 3.43536 3.43796 3.44062 3.44470 3.44797 3.45316 3.45671 3.46009 3.46227 3.46468 3.46663 3.46983 3.48005 3.48403 3.48698 3.48971 3.49359 3.49745 3.50120 3.50682 3.51283 3.51603 3.51905 3.52416 3.52549 3.52805 3.53209 3.53696 3.54194 3.54491 3.54763 3.55400 3.55583 3.55982 3.56147 3.56789 3.56978 3.57444 3.57668 3.57914 3.58113 3.59206 3.59520 3.59591 3.60337 3.60917 3.61250 3.61834 3.62037 3.62384 3.63081 3.63307 3.64122 3.64402 3.64893 3.65189 3.65863 3.66626 3.67196 3.67254 3.67677 3.68136 3.68932 3.69214 3.69921 3.70139 3.70345 3.70568 3.71264 3.71352 3.71827 3.72028 3.72781 3.73993 3.74513 3.74757 3.74874 3.75020 3.75681 3.76192 3.76697 3.77808 3.78323 3.79166 3.79616 3.80197 3.80941 3.81147 3.82465 3.82947 3.83229 3.83974 3.84322 3.86440 3.86467 3.86601 3.87551 3.88670 3.89783 3.90414 3.92021 3.92120 3.92516 3.93150 3.94592 3.95108 3.95957 3.96117 3.96302 3.97257 3.97791 3.98379 3.99259 3.99752 4.00633 4.00839 4.01583 4.02466 4.02849 4.04014 4.05460 4.06080 4.06879 4.07949 4.08704 4.09040 4.10046 4.10518 4.11307 4.12448 4.13036 4.13752 4.14066 4.14869 4.15598 4.16526 4.17425 4.18433 4.18791 4.19564 4.19923 4.20448 4.21226 4.21463 4.22311 4.22937 4.23735 4.24145 4.24680 4.26155 4.27157 4.27604 4.27670 4.28046 4.28705 4.29427 4.30598 4.31152 4.31478 4.32012 4.32354 4.33000 4.33808 4.34341 4.34752 4.35918 4.36586 4.36873 4.37419 4.37860 4.38867 4.39280 4.39789 4.39984 4.40809 4.41118 4.41632 4.42131 4.42900 4.43376 4.43961 4.44667 4.45351 4.45828 4.47139 4.47516 4.48259 4.48559 4.49155 4.49700 4.50261 4.51691 4.52057 4.53289 4.54085 4.54937 4.55807 4.56281 4.57261 4.58001 4.58380 4.60257 4.60557 4.61387 4.62212 4.64680 4.65350 4.66532 4.67663 4.68677 4.69706 4.69972 4.70447 4.72045 4.73307 4.74062 4.74838 4.75585 4.77168 4.80085 4.81420 4.82320 4.85512 4.86244 4.87003 4.87271 4.88818 4.91908 4.92604 4.93744 4.95538 4.96008 4.97729 4.99117 4.99885 5.00667 5.01619 5.02345 5.03128 5.05910 5.07687 5.08215 5.08667 5.09476 5.09952 5.11938 5.12815 5.14075 5.14639 5.15316 5.18476 5.19097 5.21184 5.21398 5.22268 5.24715 5.25088 5.25574 5.26618 5.27134 5.28854 5.29639 5.29850 5.32258 5.32889 5.33780 5.34258 5.34756 5.36082 5.37370 5.38786 5.39833 5.40376 5.41165 5.42852 5.44310 5.45584 5.46770 5.50986 5.51982 5.52940 5.54388 5.55263 5.56145 5.57121 5.57527 5.58296 5.59423 5.59544 5.63256 5.67092 5.68194 5.69330 5.72927 5.75870 5.79438 5.82279 5.87593 5.88768 5.90111 5.92239 5.93613 5.94535 5.98360 6.00238 6.02180 6.05861 6.14716 6.18522 6.21000 6.38096 6.51035 6.55160 6.82002 6.84230 7.01836 9.50105 9.57520 9.61082 11.10706 11.14441 11.15459 11.20312 11.25761 11.30658 20.74137 22.15785 22.35411 22.42534 22.46090 22.50024 22.66690 22.68637 22.69468 22.71017 22.72291 22.73282 22.74365 22.80006 22.82132 22.83654 22.85084 22.91385 22.98244 22.99292 23.02793 23.05784 23.07630 23.11450 23.13769 23.19146 23.23219 23.27227 23.29156 23.48031 23.59895 24.15822 25.71031 25.80775 29.56375 32.80791 32.90738 32.92583 43.95080 97.11961 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 0.097806 -0.660103 -0.635208 0.575758 -0.666946 -0.127215 0.063981 -0.085001 -0.405164 0.184980 0.185102 0.188907 -0.401846 0.182782 0.187803 0.187848 -0.064974 0.204066 -0.134393 0.179664 -0.119079 0.182749 -0.266149 0.180361 0.167030 -0.178629 0.200532 0.180718 -0.165700 0.171008 0.182865 0.158346 -0.278091 0.180452 -0.110269 0.181980 -0.157074 0.179281 -0.039450 0.190561 -0.354385 0.199449 0.209442 0.234832 0.049703 -0.300674 0.186481 -0.274135 0.152147 0.099776 -0.212631 0.160401 -0.129695 0.163021 -0.202154 0.159472 0.106186 -0.241377 0.155736 -0.205517 0.155497 0.070951 -0.215782 0.155166 -0.241261 0.174759 0.054515 -0.009210 -0.00000 -2.3067 3.0495 15.2905 15.7613 -238.9351 -241.9397 -250.8413 -9.6911 26.5861 9.9935 4.9702 1.9657 -6.9359 -9.6911 26.5861 9.9935 -19.8365 133.9785 130.5621 112.1182 7.6643 145.5777 45.2681 -41.7494 -3.6352 106.4799 -19727.7112 -4549.9757 -4343.2928 -638.8551 257.7072 130.4519 192.9832 288.7092 39.7312 -4299.5156 -4105.6527 -1486.3024 -108.4961 -125.6394 -82.2427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN53 IROCA 2026-03-06T00:00:00.000 0 Ru2c9 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2852.0918717 RMSD=4.638e-09 Dipole=-0.9075357,1.1997683,6.0157287 Quadrupole=3.6952491,1.4614535,-5.1567026,-7.2050628,19.7661059,7.4299474 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