Cartesian coordinates and internal energies in gas phase (A.U.) Ru_02_anti E= -2707.06057018 A.U. Ru 0.222299 -0.572256 -0.083525 C -0.696698 2.040357 -1.493059 N -2.342041 0.631085 -0.602821 Cl -0.010076 -0.412523 2.223308 Cl 0.060304 -1.673071 -2.148452 C 1.751851 0.380736 -0.297337 H 1.788629 1.439310 -0.588354 C 3.032901 -0.233756 -0.031834 C 3.066752 -1.598319 0.351657 C 4.281505 -2.237374 0.616270 H 4.317358 -3.286859 0.904156 C 5.466809 -1.519397 0.508177 H 6.432084 -1.984708 0.708175 C 5.431558 -0.177328 0.135791 C 4.234919 0.471975 -0.134212 H 4.241826 1.524404 -0.420938 O 1.857368 -2.168914 0.436581 C 1.700356 -3.581637 0.712387 H 2.420618 -3.827484 1.510347 C 1.987623 -4.379757 -0.543286 H 1.277072 -4.097222 -1.333255 H 1.886836 -5.454286 -0.331126 H 3.004703 -4.199337 -0.919742 C 0.301239 -3.775867 1.246578 H 0.129797 -3.158300 2.137582 H 0.152960 -4.835445 1.499759 H -0.445334 -3.497357 0.488902 N 6.687137 0.564078 0.023833 O 7.713413 -0.033544 0.266381 O 6.620714 1.728321 -0.304980 C -1.010177 0.770507 -0.674542 C -3.093788 1.507442 -1.566050 C -2.099626 2.658995 -1.693273 H -2.289584 3.387640 -0.891278 H -2.189276 3.189480 -2.651460 C -4.446678 1.952940 -1.042047 H -4.358507 2.624765 -0.181887 H -5.067494 1.091336 -0.754344 H -4.974794 2.495427 -1.839474 C -3.298911 0.799492 -2.910125 H -3.593465 1.545614 -3.662847 H -4.099264 0.053662 -2.854944 H -2.388300 0.297850 -3.258374 C -0.029446 1.672971 -2.827651 H -0.086088 2.519146 -3.526926 H -0.504530 0.805685 -3.297966 H 1.025518 1.406254 -2.685023 C 0.153827 3.029040 -0.698638 C 0.972223 3.962944 -1.343649 H 1.046324 3.970053 -2.432125 C 1.716084 4.888981 -0.611499 H 2.352770 5.604568 -1.137389 C 1.656587 4.897534 0.779922 H 2.248157 5.615346 1.352719 C 0.839970 3.974935 1.432981 H 0.790187 3.955360 2.524303 C 0.094837 3.056618 0.699940 H -0.499355 2.312325 1.229311 C -2.943434 -0.276500 0.353123 C -3.198278 0.215463 1.657573 C -3.596395 -0.690426 2.642898 H -3.770123 -0.324341 3.656773 C -3.752846 -2.039884 2.366775 H -4.037375 -2.735369 3.159750 C -3.578137 -2.493794 1.068195 H -3.757718 -3.545503 0.838718 C -3.199518 -1.631992 0.032949 C -3.140600 1.683743 2.047725 H -2.757768 2.247054 1.184248 C -4.551283 2.192309 2.372229 H -5.281846 1.945537 1.590434 H -4.544456 3.285199 2.509129 H -4.915506 1.745436 3.310421 C -2.223723 1.982855 3.233803 H -2.182508 3.069682 3.406394 H -1.207743 1.602944 3.071959 H -2.602999 1.517737 4.157024 C -3.245520 -2.168522 -1.384186 H -2.656928 -1.496921 -2.021652 C -2.660613 -3.567425 -1.555090 H -1.617787 -3.612598 -1.219225 H -2.669043 -3.842059 -2.620576 H -3.244755 -4.330932 -1.018222 C -4.705843 -2.170856 -1.853982 H -5.285352 -2.925585 -1.298904 H -4.773232 -2.414950 -2.926034 H -5.201525 -1.203269 -1.687517 Ru_02_syn E= -2707.07045542 A.U. Ru 0.277142 -0.898062 -0.262127 C 3.077891 0.022069 -0.623737 N 1.684417 1.723370 0.130767 Cl 0.246888 -1.371602 -2.553216 Cl 0.676732 -1.468505 1.970936 C -1.224138 0.122442 -0.159020 H -1.238144 1.217548 -0.136908 C -2.527496 -0.504696 -0.145988 C -2.603823 -1.919867 -0.142654 C -3.842276 -2.568768 -0.146264 H -3.910257 -3.655528 -0.148474 C -5.007934 -1.811439 -0.147271 H -5.990634 -2.283219 -0.150810 C -4.930251 -0.420039 -0.140654 C -3.709434 0.240265 -0.140546 H -3.680277 1.330800 -0.135589 O -1.410483 -2.527491 -0.146604 C -1.283935 -3.961064 0.020770 H -2.019049 -4.421629 -0.660797 C -1.562041 -4.338062 1.462173 H -0.820952 -3.856325 2.115761 H -1.489755 -5.429605 1.577249 H -2.564664 -4.027013 1.788530 C 0.109470 -4.327489 -0.429139 H 0.293245 -3.977456 -1.453735 H 0.229677 -5.419742 -0.392995 H 0.858796 -3.875909 0.237207 N -6.164827 0.363050 -0.132047 O -7.213586 -0.244619 -0.129437 O -6.060410 1.570450 -0.127298 C 1.643074 0.446703 -0.247483 C 3.064855 2.302133 0.296990 C 3.942976 1.058179 0.106363 H 4.251019 0.686075 1.090347 H 4.860309 1.285703 -0.455042 C 3.247245 2.875942 1.695170 H 3.049383 2.123755 2.469330 H 2.591833 3.742019 1.861779 H 4.288182 3.214695 1.804397 C 3.345004 3.419622 -0.704042 H 4.353372 3.816850 -0.518833 H 2.630514 4.244578 -0.572349 H 3.302653 3.087480 -1.747191 C 3.240006 0.213344 -2.142300 H 4.234170 -0.148287 -2.444396 H 3.171911 1.273213 -2.413731 H 2.468884 -0.321656 -2.709898 C 3.377070 -1.425392 -0.225983 C 3.300532 -2.463297 -1.164991 H 3.011539 -2.250823 -2.193158 C 3.570513 -3.783709 -0.805631 H 3.501187 -4.569246 -1.561853 C 3.920923 -4.097954 0.503376 H 4.135296 -5.131333 0.786249 C 3.988691 -3.079282 1.452434 H 4.243955 -3.309575 2.489198 C 3.717092 -1.764626 1.090586 H 3.744976 -0.998291 1.865501 C 0.545930 2.590709 0.279900 C -0.049130 2.798087 1.545240 C -1.094191 3.724592 1.635002 H -1.560493 3.900105 2.606795 C -1.571479 4.398158 0.519969 H -2.391405 5.113412 0.617625 C -1.021681 4.129210 -0.726185 H -1.428813 4.622323 -1.611390 C 0.033452 3.224853 -0.877887 C 0.277261 1.995455 2.791671 H 1.079314 1.285633 2.545252 C 0.715505 2.871775 3.966771 H 1.560435 3.527757 3.719080 H 1.013451 2.239971 4.817565 H -0.110037 3.513470 4.312764 C -0.936916 1.160184 3.207987 H -0.680513 0.525358 4.068563 H -1.260911 0.493736 2.398485 H -1.783168 1.803162 3.497373 C 0.489799 2.907060 -2.290709 H 1.362069 2.246593 -2.226080 C -0.592934 2.132966 -3.046900 H -0.818891 1.174086 -2.562276 H -0.251037 1.905313 -4.067917 H -1.521636 2.720384 -3.124465 C 0.892109 4.156903 -3.074413 H 0.022156 4.799907 -3.279174 H 1.318610 3.871554 -4.048386 H 1.636200 4.765269 -2.541186 Styrene E= -309.065736169 A.U. C 0.514541 -0.224713 0.000162 C -0.408198 -1.281619 0.000027 C -1.780159 -1.042030 -0.000149 H -2.478457 -1.882465 -0.000262 C -2.259492 0.265795 -0.000179 H -3.334830 0.458775 -0.000312 C -1.354472 1.329434 -0.000009 C 0.013949 1.087939 0.000166 H 0.706268 1.932659 0.000350 H -1.721912 2.358576 0.000004 H -0.036370 -2.310076 0.000051 C 1.950182 -0.532532 0.000289 H 2.186757 -1.602869 0.000871 C 2.967222 0.337286 -0.000258 H 2.815076 1.420090 -0.000917 H 4.002029 -0.012051 -0.000082 p-nitro styrenylether E= -706.024001584 A.U. C -0.058339 1.076561 0.023987 C 0.795132 -0.051969 -0.111507 C 0.253069 -1.343170 -0.212099 H 0.903577 -2.210834 -0.313971 C -1.120620 -1.534819 -0.185799 H -1.562436 -2.528088 -0.262512 C -1.950405 -0.427114 -0.052516 C -1.434687 0.857903 0.053511 H -2.134655 1.685451 0.166739 O 2.107080 0.210525 -0.151241 C 3.084310 -0.828481 -0.195347 H 2.747952 -1.598637 -0.912347 C 3.267460 -1.440612 1.181421 H 3.615257 -0.673989 1.890067 H 4.015721 -2.245963 1.145748 H 2.329157 -1.862663 1.568685 C 4.346929 -0.188080 -0.730437 H 4.165175 0.257138 -1.718648 H 5.146027 -0.937216 -0.824252 H 4.691653 0.605579 -0.050562 N -3.397936 -0.619660 -0.014172 O -3.814222 -1.755103 -0.103941 O -4.093544 0.366464 0.103998 C 0.531227 2.416131 0.128907 H 1.620395 2.431483 0.209552 C -0.134787 3.576919 0.126666 H -1.222707 3.635980 0.031755 H 0.400198 4.524674 0.217703 A_syn E= -2310.08655748 A.U. Ru -0.579079 1.109264 -0.389365 C -2.309180 -1.227325 -0.573297 N -0.161647 -1.799017 0.147201 C -0.878975 -0.746136 -0.255373 C -0.950658 -3.064081 0.344043 C -2.391920 -2.560156 0.178731 H -2.827963 -2.425901 1.174408 H -3.020265 -3.287871 -0.353748 C -0.737666 -3.624754 1.743307 H -1.010876 -2.894071 2.514906 H 0.305428 -3.934890 1.898388 H -1.376597 -4.511239 1.870462 C -0.561941 -4.147243 -0.658130 H -1.158803 -5.048436 -0.456332 H 0.497813 -4.415806 -0.546564 H -0.738128 -3.854116 -1.699272 C -2.415925 -1.484215 -2.086527 H -3.457286 -1.735483 -2.337527 H -1.780393 -2.327821 -2.383823 H -2.099942 -0.616549 -2.678711 C -3.313257 -0.162800 -0.124511 C -3.617397 0.908316 -0.978640 H -3.201193 0.944179 -1.984776 C -4.438529 1.955421 -0.559259 H -4.641427 2.781407 -1.244830 C -4.993186 1.944929 0.715327 H -5.635614 2.763692 1.047043 C -4.714944 0.878406 1.567452 H -5.135809 0.858277 2.575300 C -3.881565 -0.155732 1.154758 H -3.658057 -0.949174 1.867941 C 1.263679 -1.828779 0.317375 C 1.840438 -1.571914 1.581839 C 3.228174 -1.700169 1.706567 H 3.690779 -1.510296 2.677491 C 4.029286 -2.034506 0.623661 H 5.110435 -2.130779 0.748873 C 3.451645 -2.213500 -0.626580 H 4.087235 -2.428218 -1.488491 C 2.070331 -2.105534 -0.812015 C 1.069278 -1.056078 2.783842 H 0.009274 -0.973325 2.501546 C 1.199533 -1.968790 4.005308 H 0.921876 -3.009768 3.793803 H 0.556570 -1.602390 4.820258 H 2.233129 -1.973903 4.385755 C 1.542700 0.352195 3.153619 H 0.938843 0.745927 3.984045 H 1.433563 1.050741 2.314938 H 2.597304 0.345983 3.471501 C 1.536482 -2.180580 -2.231670 H 0.440846 -2.154140 -2.184747 C 1.975308 -0.953774 -3.035450 H 1.603125 -0.021072 -2.592174 H 1.572283 -1.007640 -4.058166 H 3.073250 -0.899093 -3.107022 C 1.954893 -3.461218 -2.954443 H 3.040646 -3.483084 -3.136621 H 1.462046 -3.518852 -3.937015 H 1.695368 -4.367493 -2.389405 Cl -0.696726 1.501454 -2.683725 Cl -1.216526 1.743117 1.740005 C 1.234627 1.195486 -0.221258 H 1.866466 0.299795 -0.254530 C 1.986906 2.432448 -0.117548 C 1.370481 3.688210 0.054415 C 2.135894 4.843911 0.130374 H 1.646773 5.811047 0.265803 C 3.528136 4.770630 0.040188 H 4.126629 5.682856 0.101217 C 4.155903 3.534591 -0.119949 C 3.392576 2.375759 -0.194231 H 3.873781 1.401045 -0.314484 H 0.283442 3.748838 0.152022 H 5.244979 3.477298 -0.184133 A_anti E= -2310.08043850 A.U. Ru -0.763633 -1.013927 0.000995 C -0.136806 1.485070 1.669094 N 1.658397 0.372948 0.637026 C 0.315816 0.356234 0.713213 C 2.294017 1.101605 1.785835 C 1.207287 2.126138 2.095979 H 1.389117 3.032421 1.500514 H 1.203882 2.419690 3.155031 C 3.620634 1.750683 1.435132 H 3.511438 2.526617 0.669991 H 4.353524 1.009428 1.085416 H 4.025078 2.227164 2.340208 C 2.515044 0.124269 2.941269 H 2.848266 0.677019 3.832154 H 3.294909 -0.604736 2.687494 H 1.600902 -0.428248 3.194843 C -0.901819 0.921317 2.872362 H -1.000694 1.687098 3.654261 H -0.387021 0.056871 3.307639 H -1.903212 0.577317 2.583753 C -0.954281 2.549127 0.935133 C -1.782742 3.426520 1.644084 H -1.894041 3.323557 2.724438 C -2.483939 4.438768 0.988905 H -3.126442 5.108163 1.566198 C -2.372643 4.594397 -0.390778 H -2.927255 5.383074 -0.904422 C -1.550407 3.726826 -1.108427 H -1.460902 3.820264 -2.193445 C -0.848538 2.720921 -0.450630 H -0.252859 2.021528 -1.036527 C 2.478202 -0.273125 -0.359430 C 2.911582 0.509302 -1.458055 C 3.773877 -0.073371 -2.387675 H 4.107587 0.516639 -3.243926 C 4.209242 -1.384617 -2.251953 H 4.888577 -1.818613 -2.989278 C 3.758505 -2.143478 -1.184361 H 4.077564 -3.183865 -1.091992 C 2.883387 -1.616399 -0.227560 C 2.460993 1.936111 -1.717877 H 1.895204 2.275787 -0.837903 C 3.632342 2.898311 -1.928242 H 4.383327 2.833498 -1.128242 H 3.267087 3.936044 -1.973704 H 4.150053 2.696105 -2.878531 C 1.521375 2.001256 -2.924527 H 1.132607 3.024129 -3.050827 H 0.679551 1.302597 -2.823140 H 2.056554 1.729482 -3.847981 C 2.364167 -2.559238 0.837558 H 1.681781 -2.003842 1.495514 C 1.552036 -3.682433 0.186331 H 0.787718 -3.284843 -0.500152 H 1.038325 -4.280873 0.951816 H 2.200895 -4.347695 -0.404574 C 3.479571 -3.148449 1.700059 H 4.135097 -3.808664 1.110732 H 3.051358 -3.750822 2.515920 H 4.117010 -2.371589 2.147392 Cl -0.254613 -1.010371 -2.247813 Cl -0.988927 -2.290261 1.931797 C -2.355370 -0.138387 0.008315 H -2.421205 0.934053 0.239265 C -3.612808 -0.758761 -0.362693 C -3.755515 -2.153399 -0.511105 C -4.970949 -2.699738 -0.899500 H -5.070337 -3.782119 -1.006566 C -6.066586 -1.868548 -1.145685 H -7.021938 -2.302581 -1.450431 C -5.945226 -0.486541 -0.995944 C -4.730705 0.063846 -0.603645 H -4.625739 1.145848 -0.485869 H -6.803414 0.162592 -1.184440 H -2.909560 -2.810941 -0.292418 Propagating species rotation E=-2310.06433381 A.U. Ru -0.897130 -0.166535 -0.632123 C 0.151025 1.617575 1.693272 N 1.668884 0.146151 0.691664 C 0.388451 0.512404 0.628626 C 2.552107 0.915861 1.627346 C 1.554290 1.856010 2.312088 H 1.858893 2.902916 2.195952 H 1.526611 1.653522 3.391494 C 3.636349 1.669250 0.863126 H 3.222987 2.384575 0.141952 H 4.296441 0.972790 0.327881 H 4.248345 2.233178 1.581956 C 3.245399 0.011571 2.639830 H 3.882434 0.636202 3.282938 H 3.887947 -0.729119 2.144309 H 2.529722 -0.511670 3.285662 C -0.780460 1.101748 2.791188 H -0.809874 1.832014 3.613420 H -0.407042 0.149556 3.198410 H -1.805301 0.948010 2.435799 C -0.362368 2.912896 1.068615 C -1.589034 3.480721 1.414961 H -2.246439 2.983950 2.128042 C -2.010617 4.681276 0.843474 H -2.978963 5.099947 1.127487 C -1.212879 5.336671 -0.087832 H -1.547052 6.273091 -0.540267 C 0.014966 4.780565 -0.444466 H 0.648659 5.274198 -1.184891 C 0.430221 3.586687 0.130951 H 1.385995 3.157778 -0.176493 C 2.240323 -0.924741 -0.080806 C 2.747520 -0.651950 -1.366970 C 3.368836 -1.693802 -2.059800 H 3.765441 -1.506113 -3.060042 C 3.464439 -2.965742 -1.512898 H 3.951320 -3.767458 -2.072905 C 2.905654 -3.226521 -0.268711 H 2.940337 -4.241545 0.132995 C 2.273605 -2.224367 0.470215 C 2.556398 0.680651 -2.069357 H 2.123659 1.384376 -1.345447 C 3.865322 1.275131 -2.587889 H 4.624006 1.371711 -1.798578 H 3.686653 2.274100 -3.014903 H 4.296284 0.653204 -3.387651 C 1.551149 0.551933 -3.215766 H 1.344408 1.538165 -3.657585 H 0.593867 0.125295 -2.885800 H 1.936489 -0.110917 -4.006207 C 1.595133 -2.606930 1.776172 H 1.238932 -1.681785 2.250586 C 0.364349 -3.486550 1.541219 H -0.361690 -3.000818 0.877902 H -0.121297 -3.715545 2.503522 H 0.646446 -4.442491 1.073418 C 2.546841 -3.309512 2.746533 H 2.832795 -4.303205 2.368613 H 2.054534 -3.464638 3.719279 H 3.472525 -2.743537 2.918522 Cl -1.699904 1.789344 -1.525156 Cl -0.278822 -2.184971 -1.573197 C -2.072497 -0.774684 0.620817 H -1.767488 -0.948244 1.661697 C -3.403102 -1.261391 0.295087 C -4.073355 -0.902572 -0.891784 C -5.326559 -1.428728 -1.178002 H -5.836793 -1.138442 -2.099215 C -5.935553 -2.320786 -0.292863 H -6.920236 -2.734000 -0.524293 C -5.289602 -2.678084 0.891429 C -4.039558 -2.147449 1.186627 H -3.530087 -2.426474 2.113034 H -5.765974 -3.372026 1.587981 H -3.608362 -0.183231 -1.571389 non-productive metathesis TS1 E= -2619.16155030 A.U. Ru 0.294901 0.874663 0.160854 Cl 0.504625 1.053307 2.561356 Cl -0.267869 0.794988 -2.145641 C 1.982868 1.443893 -0.410626 H -0.756099 2.930988 1.397993 H 1.422853 3.498786 0.646934 C 3.287963 1.683855 0.210977 C 4.401590 1.612540 -0.647246 C 3.506617 1.944751 1.575752 C 5.693896 1.769553 -0.157683 H 4.239206 1.406756 -1.708159 C 4.797757 2.124185 2.057192 H 2.647865 1.979157 2.250145 C 5.894324 2.030453 1.196906 H 6.546143 1.694743 -0.837021 H 4.952539 2.330705 3.118837 H 6.907277 2.164180 1.584812 H 2.059026 1.455507 -1.511808 C 1.634079 -1.924024 0.595099 N -0.704527 -1.864268 0.649619 C 0.349591 -1.091433 0.437095 C -0.357224 -3.202137 1.256767 C 1.063122 -3.357716 0.714228 H 1.017614 -3.814667 -0.285572 H 1.687805 -4.002430 1.347618 C -1.286901 -4.320983 0.826238 H -1.178696 -4.573084 -0.233625 H -2.337478 -4.060424 1.024208 H -1.050255 -5.221213 1.411510 C -0.381034 -3.122013 2.787027 H 0.142043 -3.998931 3.195950 H -1.407605 -3.139656 3.169903 H 0.108895 -2.218228 3.166801 C 2.416818 -1.516295 1.849308 H 3.176466 -2.279387 2.071372 H 1.771313 -1.403052 2.724533 H 2.915311 -0.552361 1.701629 C 2.510132 -1.807013 -0.650969 C 3.906743 -1.796719 -0.578960 H 4.410711 -1.823924 0.387060 C 4.683315 -1.734607 -1.735771 H 5.772722 -1.726506 -1.650273 C 4.078327 -1.665745 -2.988085 H 4.687308 -1.606361 -3.893449 C 2.686461 -1.667303 -3.073018 H 2.189224 -1.593736 -4.042926 C 1.916380 -1.746614 -1.917497 H 0.830845 -1.710812 -2.006513 C -2.030901 -1.400777 0.281984 C -2.476787 -1.647548 -1.040905 C -3.644833 -1.014026 -1.469895 H -3.978926 -1.165666 -2.497992 C -4.378826 -0.195417 -0.626014 H -5.271549 0.315544 -0.992467 C -3.982955 -0.047429 0.694273 H -4.591827 0.552635 1.372064 C -2.818115 -0.645914 1.183478 C -1.838564 -2.646762 -1.992947 H -0.894562 -2.987666 -1.543140 C -2.769983 -3.856781 -2.152577 H -3.114532 -4.260134 -1.191371 H -2.264875 -4.663409 -2.707384 H -3.665962 -3.572543 -2.726084 C -1.510043 -2.096294 -3.379525 H -1.017803 -2.877959 -3.979259 H -0.857404 -1.217131 -3.320777 H -2.422973 -1.798374 -3.918147 C -2.549520 -0.574029 2.673728 H -1.492662 -0.817544 2.841434 C -2.779976 0.800720 3.293167 H -2.136423 1.557247 2.828698 H -2.519530 0.771213 4.361771 H -3.831850 1.118804 3.222713 C -3.435299 -1.608419 3.378855 H -4.494032 -1.309358 3.320613 H -3.166856 -1.695143 4.443629 H -3.360569 -2.605304 2.919889 C -1.829783 3.153728 -0.463228 C -3.052423 3.147807 0.223554 C -4.247400 3.438177 -0.428738 H -5.187175 3.427420 0.129060 C -4.240704 3.743063 -1.787559 H -5.175036 3.972198 -2.305944 C -3.029074 3.766755 -2.481294 C -1.836785 3.479725 -1.828485 H -0.902185 3.492088 -2.388169 H -3.013709 4.012519 -3.545713 H -3.059457 2.909358 1.288933 C -0.607225 2.880689 0.314286 C 0.724436 3.129335 -0.106098 H 0.895660 3.469502 -1.131127 non-productive metathesis_TS2 E= -2619.16297589 A.U. Ru -0.688388 -0.722575 -0.338765 Cl -1.003461 -1.644685 1.872304 Cl -0.701785 0.249431 -2.518314 C -2.243270 -1.965197 -1.206832 C 0.699919 -1.968249 -0.491434 H 0.785200 -2.620845 0.391166 C -1.111108 -2.822792 -1.201082 H -1.064507 -3.631215 -0.466895 C -3.437332 -2.057783 -0.349162 C -3.600983 -2.991497 0.684798 C -4.478678 -1.151575 -0.605153 C -4.761714 -2.999905 1.448605 H -2.805922 -3.703601 0.905831 C -5.637677 -1.154424 0.166291 H -4.361064 -0.433529 -1.420680 C -5.780430 -2.077614 1.200547 H -4.871454 -3.730570 2.253322 H -6.434946 -0.437687 -0.045877 H -6.688264 -2.086721 1.808543 H -2.427958 -1.455504 -2.157624 C -1.395521 1.922351 1.015369 N 0.864352 1.319321 1.231795 C -0.260666 0.941352 0.646204 C 0.671129 2.415652 2.256969 C -0.620903 3.046929 1.735677 H -0.372675 3.848206 1.026714 H -1.216312 3.496121 2.542164 C 1.833035 3.393126 2.291416 H 1.922179 3.967775 1.362343 H 2.785013 2.873838 2.477618 H 1.672623 4.106541 3.112814 C 0.478187 1.829704 3.658419 H 0.055706 2.608198 4.310408 H 1.429497 1.512497 4.097752 H -0.202662 0.969992 3.655744 C -2.424705 1.272634 1.948928 H -3.188736 2.019724 2.209266 H -1.963332 0.905567 2.869734 H -2.913472 0.405695 1.486734 C -2.073597 2.437435 -0.259836 C -3.420197 2.183000 -0.537562 H -4.027406 1.608739 0.160407 C -4.013413 2.648133 -1.711182 H -5.068602 2.434403 -1.900150 C -3.272693 3.378652 -2.634353 H -3.736264 3.737435 -3.556130 C -1.930391 3.642059 -2.370681 H -1.326287 4.199618 -3.089931 C -1.345145 3.176054 -1.199846 H -0.286727 3.375372 -1.032624 C 2.154448 0.759400 0.872791 C 2.813479 1.315692 -0.249754 C 3.985326 0.707816 -0.708085 H 4.479933 1.114647 -1.592395 C 4.531161 -0.389550 -0.063245 H 5.437880 -0.862282 -0.446156 C 3.917455 -0.873628 1.081526 H 4.365589 -1.716689 1.610428 C 2.732891 -0.321265 1.579932 C 2.384766 2.592902 -0.948393 H 1.474354 2.950081 -0.449841 C 3.463279 3.670919 -0.790208 H 3.792344 3.786971 0.251990 H 3.088180 4.643456 -1.146107 H 4.353757 3.424792 -1.389050 C 2.055765 2.399311 -2.425653 H 1.786493 3.366147 -2.880429 H 1.212036 1.710742 -2.566608 H 2.925413 2.009486 -2.978272 C 2.224668 -0.853486 2.905772 H 1.198576 -0.493459 3.045700 C 2.160349 -2.376380 2.989852 H 1.477674 -2.789316 2.237954 H 1.766438 -2.672971 3.973802 H 3.151136 -2.844213 2.879998 C 3.122528 -0.323232 4.030682 H 4.117012 -0.795174 3.985036 H 2.689130 -0.548789 5.017825 H 3.283996 0.762832 3.963432 C 1.817350 -2.196471 -1.411296 C 2.718176 -3.218523 -1.050862 C 3.835274 -3.499993 -1.827647 H 4.521788 -4.295975 -1.529932 C 4.075325 -2.759310 -2.985362 H 4.953035 -2.974486 -3.600252 C 3.192476 -1.744580 -3.356681 C 2.075184 -1.460014 -2.579199 H 1.378288 -0.669794 -2.860486 H 3.378390 -1.162595 -4.262583 H 2.532979 -3.788910 -0.136837 H -0.632746 -3.013067 -2.164202 s1 E= -572.407906685 A.U. C 0.038340 0.765069 -0.875605 H 0.014890 1.222098 -1.875485 C 0.038327 -0.765103 -0.875545 H 0.014721 -1.222198 -1.875393 C 1.368691 -1.125143 -0.132777 H 1.690775 -2.161982 -0.285453 C 1.198609 -0.670646 1.301867 H 0.996555 -1.331680 2.146126 C 1.198544 0.670494 1.301912 H 0.996440 1.331448 2.146221 C 1.368627 1.125122 -0.132696 H 1.690672 2.161987 -0.285280 C 2.265607 0.000037 -0.675259 H 3.265011 0.000047 -0.216960 H 2.358136 0.000082 -1.773040 C -1.220076 1.143725 -0.130866 C -1.219934 -1.143676 -0.130502 O -1.875543 0.000045 0.261481 O -1.640080 2.225079 0.126603 O -1.640328 -2.225008 0.126427 B1 E= -2882.52177189 A.U. Ru -0.385725 -0.177296 -0.226452 Cl -0.259907 -1.034882 2.033819 Cl -0.673080 0.283367 -2.558078 C 0.402374 1.383926 0.320067 C 0.264995 2.785898 -0.045179 C 1.011060 3.710695 0.715962 C 0.957209 5.072602 0.444423 C 0.159291 5.538170 -0.600704 C -0.577124 4.636139 -1.373253 C -0.529700 3.275514 -1.100967 H 1.113010 1.270613 1.151393 H 1.646329 3.335699 1.522660 H 1.541022 5.773495 1.045473 H 0.113001 6.608112 -0.818556 H -1.192772 4.999970 -2.199104 H -1.075842 2.567009 -1.723514 C -4.743801 0.315729 1.593005 H -5.252970 0.304222 2.567518 C -4.717048 1.684880 0.904585 H -5.194857 2.494975 1.474159 C -3.184949 1.970716 0.733995 H -2.945500 3.017747 0.515269 C -2.722813 0.945604 -0.274407 H -2.677249 1.103323 -1.352396 C -2.737103 -0.268123 0.349776 H -2.767738 -1.244401 -0.145644 C -3.230237 -0.038514 1.761120 H -3.014598 -0.833602 2.480150 C -2.676567 1.363538 2.047822 H -1.582696 1.364172 2.133501 H -3.120578 1.830619 2.939843 C -5.495889 -0.575211 0.632533 C -5.475665 1.475313 -0.384776 O -5.875592 0.160240 -0.466002 O -5.746842 -1.734377 0.723028 O -5.721215 2.256192 -1.246297 C 1.232267 -1.236804 -0.457219 N 2.485783 -1.165073 -0.032898 C 3.242273 -2.472118 -0.117548 C 2.112956 -3.454988 -0.464286 H 1.769203 -3.936313 0.459400 H 2.456785 -4.250056 -1.141057 C 0.992407 -2.617711 -1.090058 C 3.871602 -2.852704 1.211983 H 3.130479 -2.891377 2.019724 H 4.673163 -2.156106 1.487483 H 4.318767 -3.852563 1.108383 C 4.363813 -2.400941 -1.149803 H 4.886529 -3.367716 -1.178174 H 5.095361 -1.631511 -0.863953 H 4.011809 -2.178663 -2.162151 C 1.223616 -2.514890 -2.608781 H 0.954380 -3.475811 -3.071549 H 2.276362 -2.317172 -2.835646 H 0.629577 -1.711808 -3.061760 C -0.433229 -3.107584 -0.800035 C -1.456414 -2.940530 -1.746729 H -1.245695 -2.466656 -2.703466 C -2.766584 -3.336387 -1.473819 H -3.542760 -3.175899 -2.225390 C -3.087313 -3.908262 -0.245887 H -4.118287 -4.188991 -0.020944 C -2.079838 -4.090171 0.701371 H -2.314420 -4.526199 1.674838 C -0.774235 -3.696380 0.426719 H -0.021517 -3.815453 1.205127 C 3.183355 0.059247 0.296234 C 3.464543 0.429252 1.637430 C 4.222553 1.585957 1.854909 H 4.449982 1.875579 2.882961 C 4.669598 2.382023 0.811727 H 5.255805 3.281469 1.014101 C 4.346786 2.032973 -0.489523 H 4.672312 2.670456 -1.313964 C 3.609782 0.880615 -0.779146 C 2.948186 -0.270053 2.886630 H 2.321747 -1.114977 2.573664 C 4.076725 -0.759753 3.798657 H 4.818416 -1.379743 3.279598 H 3.659640 -1.353041 4.626980 H 4.617205 0.088197 4.247820 C 2.042508 0.659326 3.702241 H 1.633175 0.113678 4.565711 H 1.184386 1.012348 3.118160 H 2.599231 1.528892 4.085865 C 3.308551 0.622249 -2.245225 H 2.729135 -0.305178 -2.326036 C 2.444107 1.737930 -2.831004 H 1.496702 1.832408 -2.290559 H 2.199527 1.515017 -3.880226 H 2.967630 2.706472 -2.802289 C 4.585740 0.467354 -3.075422 H 5.136130 1.419208 -3.138089 H 4.331760 0.171897 -4.105210 H 5.273606 -0.283641 -2.663870 B2 E= -2882.51306409 A.U. Ru -0.431112 -0.233444 -0.250363 Cl -0.340387 0.093103 2.124959 Cl -0.624221 -0.929656 -2.552286 C 0.436458 1.288727 -0.805052 C -4.697592 1.833074 -0.590645 H -5.240271 2.668027 -1.057006 C -4.917168 0.472712 -1.262798 H -5.605523 0.492867 -2.120082 C -3.481140 0.056331 -1.718809 H -3.444114 -0.736658 -2.471252 C -2.744059 -0.210456 -0.424866 H -2.784049 -1.175872 0.091406 C -2.552392 1.001153 0.186162 H -2.371416 1.135969 1.252845 C -3.150798 2.052682 -0.717970 H -2.830818 3.087844 -0.551758 C -2.930289 1.436109 -2.102951 H -1.874701 1.390596 -2.397603 H -3.516924 1.928989 -2.892762 C -5.203620 1.644522 0.820070 C -5.507139 -0.394235 -0.175245 O -5.637108 0.346755 0.975858 O -5.245019 2.427183 1.713599 O -5.818953 -1.541804 -0.215736 C 1.165165 -1.349004 0.033433 N 2.427855 -1.147871 0.379693 C 3.110551 -2.371753 0.960314 C 1.929735 -3.348677 1.082681 H 1.551027 -3.318495 2.111973 H 2.232229 -4.384414 0.872666 C 0.862328 -2.855624 0.101824 C 3.691185 -2.106663 2.340061 H 2.937535 -1.722334 3.037794 H 4.534494 -1.408106 2.295309 H 4.068909 -3.060309 2.738080 C 4.257058 -2.856554 0.078608 H 4.719629 -3.736028 0.548855 H 5.028287 -2.077287 -0.001539 H 3.949439 -3.140882 -0.932637 C 1.135108 -3.470631 -1.282343 H 0.846438 -4.531762 -1.256387 H 2.200071 -3.422761 -1.530142 H 0.580457 -2.955558 -2.076018 C -0.587320 -3.123310 0.525489 C -1.562991 -3.490662 -0.415488 H -1.299807 -3.587386 -1.466930 C -2.890542 -3.690123 -0.039767 H -3.634090 -3.947243 -0.797038 C -3.277953 -3.522867 1.287569 H -4.324945 -3.645239 1.572567 C -2.319883 -3.170472 2.236910 H -2.607498 -3.022385 3.279931 C -0.993631 -2.978015 1.859958 H -0.277372 -2.665313 2.619128 C 3.160301 0.069962 0.086338 C 3.412762 1.058781 1.070660 C 4.127722 2.200612 0.689007 H 4.318761 2.970136 1.439095 C 4.585304 2.388538 -0.604095 H 5.135867 3.294055 -0.869529 C 4.332689 1.413757 -1.556531 H 4.691377 1.553309 -2.578532 C 3.629121 0.247621 -1.243562 C 2.974935 1.010984 2.524836 H 2.346710 0.122667 2.662610 C 4.176896 0.968992 3.475850 H 4.921678 0.207461 3.211130 H 3.839626 0.772720 4.505467 H 4.697500 1.939581 3.483500 C 2.110178 2.213516 2.898804 H 1.748252 2.104430 3.932430 H 1.235879 2.287236 2.248466 H 2.674794 3.157268 2.839028 C 3.444837 -0.748100 -2.378048 H 2.869309 -1.599658 -1.999103 C 2.653861 -0.166694 -3.550616 H 1.617909 0.068546 -3.274845 H 2.599175 -0.906712 -4.363939 H 3.138297 0.735329 -3.956873 C 4.796508 -1.261841 -2.886406 H 5.341744 -0.470133 -3.423560 H 4.646099 -2.091429 -3.594769 H 5.448302 -1.616946 -2.077197 C 0.399966 2.689541 -0.420608 C 1.147127 3.586999 -1.211981 C -0.312714 3.206176 0.679577 C 1.173602 4.946848 -0.925842 H 1.715657 3.192601 -2.057885 C -0.284069 4.563888 0.965722 H -0.856094 2.516279 1.323700 C 0.453902 5.438161 0.163121 H 1.757100 5.626129 -1.551417 H -0.837170 4.946542 1.826510 H 0.469200 6.506838 0.391289 H 1.099937 1.144397 -1.672311 B3 E= -2882.51725126 A.U. Ru 0.377447 -0.221118 0.239268 Cl 0.363341 0.092501 -2.133486 Cl 0.608273 -0.873109 2.545285 C -0.505896 1.301190 0.759001 C -0.397171 2.707362 0.405938 C -1.139302 3.620711 1.183126 C -1.097563 4.985276 0.921552 C -0.318584 5.464243 -0.131581 C 0.411218 4.573199 -0.923307 C 0.375625 3.211328 -0.658552 H -1.232151 1.164217 1.574780 H -1.757323 3.235300 1.997984 H -1.676142 5.678025 1.536874 H -0.282706 6.536134 -0.341552 H 1.008079 4.946463 -1.758693 H 0.910778 2.508467 -1.295346 C 4.809792 1.763411 0.595049 H 5.371921 2.580034 1.070630 C 4.960794 0.399778 1.277743 H 5.629937 0.397417 2.150316 C 3.499368 0.040961 1.702602 H 3.414808 -0.746159 2.457283 C 2.776065 -0.202732 0.396132 H 2.751299 -1.176314 -0.104141 C 2.647278 1.006916 -0.221915 H 2.434634 1.145315 -1.282212 C 3.269018 2.041733 0.683859 H 2.991478 3.086537 0.502689 C 2.990930 1.442837 2.067378 H 1.926046 1.437754 2.332547 H 3.574287 1.919149 2.869776 C 5.340063 1.548510 -0.802846 C 5.539889 -0.495478 0.207373 O 5.725196 0.233981 -0.943451 O 5.432193 2.324578 -1.698256 O 5.804345 -1.654390 0.259419 C -1.200242 -1.330633 -0.028014 N -2.466643 -1.133902 -0.373423 C -3.148661 -2.360480 -0.943773 C -1.970205 -3.341901 -1.053522 H -1.590514 -3.325638 -2.082725 H -2.275406 -4.374297 -0.831186 C -0.901636 -2.840414 -0.077878 C -3.723643 -2.098950 -2.326721 H -2.965488 -1.719902 -3.022599 H -4.562345 -1.394113 -2.285831 H -4.106267 -3.051002 -2.723799 C -4.299336 -2.838701 -0.063590 H -4.764735 -3.716624 -0.534009 H -5.067495 -2.056231 0.014843 H -3.994466 -3.124253 0.948234 C -1.175761 -3.434104 1.314831 H -0.890484 -4.496432 1.306291 H -2.240480 -3.378909 1.562215 H -0.619267 -2.908598 2.100640 C 0.546151 -3.120086 -0.499199 C 1.521263 -3.479072 0.445641 H 1.258575 -3.560725 1.498507 C 2.847564 -3.689311 0.071429 H 3.591214 -3.938896 0.831087 C 3.234337 -3.541486 -1.258426 H 4.280645 -3.672222 -1.542175 C 2.277021 -3.196732 -2.211257 H 2.564322 -3.062904 -3.256284 C 0.952066 -2.992987 -1.835539 H 0.236875 -2.685760 -2.598059 C -3.203227 0.083404 -0.096513 C -3.438315 1.067317 -1.089458 C -4.166518 2.207259 -0.727222 H -4.345483 2.973493 -1.483683 C -4.650958 2.397676 0.555908 H -5.211675 3.301255 0.806342 C -4.409682 1.429753 1.518769 H -4.784382 1.574415 2.534361 C -3.694372 0.266226 1.224015 C -2.956981 1.018058 -2.529561 H -2.323173 0.130294 -2.647578 C -4.125452 0.974296 -3.520597 H -4.869404 0.200853 -3.290828 H -3.750324 0.793688 -4.539881 H -4.656522 1.939168 -3.535791 C -2.082441 2.223086 -2.872748 H -1.680054 2.113551 -3.891118 H -1.233759 2.303086 -2.189952 H -2.653122 3.164452 -2.836245 C -3.504256 -0.715584 2.369195 H -2.933533 -1.572343 1.995194 C -2.698415 -0.117401 3.523159 H -1.666159 0.114388 3.230454 H -2.633358 -0.844483 4.347327 H -3.177497 0.791611 3.920217 C -4.850057 -1.223026 2.897281 H -5.394116 -0.424305 3.425139 H -4.691868 -2.039912 3.618558 H -5.506269 -1.594258 2.098709 B4 E= -2882.51995053 A.U. Ru -0.359423 -0.140090 -0.299384 Cl -0.500905 -0.817924 2.013748 Cl -0.496464 0.235497 -2.653933 C 0.483896 1.409702 0.219569 C 0.435822 2.805572 -0.180452 C 1.147950 3.719014 0.625923 C 1.166579 5.075727 0.326523 C 0.480592 5.546490 -0.793194 C -0.216265 4.654513 -1.612529 C -0.242662 3.299474 -1.311542 H 1.142544 1.285788 1.090615 H 1.694373 3.339886 1.493303 H 1.719687 5.768719 0.964464 H 0.493377 6.612572 -1.033381 H -0.738601 5.022142 -2.498897 H -0.748150 2.592098 -1.967305 C -4.837582 1.774325 0.217713 H -5.505731 2.597146 -0.075002 C -5.117686 0.443371 -0.490396 H -5.949040 0.475802 -1.209200 C -3.772268 0.140687 -1.230324 H -3.844918 -0.614081 -2.019451 C -2.782084 -0.136376 -0.121623 H -2.638756 -1.124802 0.330184 C -2.540099 1.051279 0.509451 H -2.117240 1.159253 1.509073 C -3.359328 2.103454 -0.198548 H -3.069028 3.147918 -0.036177 C -3.395161 1.568714 -1.635222 H -2.427667 1.590193 -2.147942 H -4.160825 2.058157 -2.256351 C -5.047223 1.472082 1.683809 C -5.471228 -0.511952 0.624598 O -5.397491 0.148154 1.827493 O -4.942844 2.195639 2.620366 O -5.769525 -1.661653 0.559727 C 1.203819 -1.272222 -0.363118 N 2.431361 -1.244502 0.142513 C 3.120879 -2.589099 0.162684 C 1.966539 -3.529043 -0.215799 H 1.540730 -3.951365 0.702218 H 2.310066 -4.369367 -0.835492 C 0.931225 -2.667241 -0.948124 C 3.645369 -2.939860 1.545010 H 2.853489 -2.909533 2.303486 H 4.460065 -2.268585 1.844277 H 4.049601 -3.962610 1.512958 C 4.305765 -2.622483 -0.798023 H 4.773205 -3.616667 -0.755938 H 5.061573 -1.883010 -0.496491 H 4.027972 -2.424170 -1.838067 C 1.254899 -2.653476 -2.452239 H 0.974485 -3.626232 -2.882688 H 2.326735 -2.508673 -2.623433 H 0.722665 -1.852902 -2.980683 C -0.530868 -3.071662 -0.715875 C -1.486403 -2.939630 -1.735918 H -1.196722 -2.544192 -2.707746 C -2.821680 -3.282318 -1.522719 H -3.540994 -3.171405 -2.337562 C -3.240235 -3.747017 -0.280009 H -4.291760 -3.979224 -0.101264 C -2.302893 -3.881943 0.744373 H -2.616134 -4.228276 1.731430 C -0.968563 -3.554632 0.526491 H -0.271422 -3.639133 1.359438 C 3.172824 -0.046052 0.463645 C 3.387914 0.366362 1.804514 C 4.202134 1.483475 2.025545 H 4.381802 1.803216 3.054159 C 4.762489 2.204957 0.982642 H 5.391473 3.074490 1.187352 C 4.496424 1.823073 -0.322657 H 4.909675 2.405870 -1.148264 C 3.708233 0.705508 -0.613734 C 2.736608 -0.239504 3.038895 H 2.083703 -1.060433 2.715614 C 3.758280 -0.751914 4.058358 H 4.496970 -1.439849 3.627844 H 3.241820 -1.278116 4.875821 H 4.315131 0.082869 4.512183 C 1.833674 0.782461 3.738647 H 1.324033 0.306113 4.589589 H 1.045707 1.159436 3.075962 H 2.415702 1.633038 4.127604 C 3.472532 0.403794 -2.083524 H 2.835249 -0.485851 -2.157763 C 2.717087 1.544366 -2.764503 H 1.749289 1.722284 -2.285399 H 2.518409 1.290223 -3.816321 H 3.299227 2.479206 -2.744683 C 4.779977 0.131783 -2.831927 H 5.392181 1.044427 -2.903948 H 4.565160 -0.196453 -3.860731 H 5.394456 -0.638890 -2.348003 B-C1 E= -2882.51138054 A.U. Ru -0.517775 -0.277793 -0.098214 Cl -0.346676 -1.309420 2.088199 Cl -0.815618 0.264080 -2.426957 C -0.092809 1.380087 0.633403 C 0.326508 2.695884 0.165529 C 0.662124 3.641370 1.156136 C 1.098790 4.914886 0.812527 C 1.201107 5.270576 -0.532311 C 0.861815 4.349845 -1.525494 C 0.432150 3.073894 -1.184238 H -0.150636 1.365553 1.734808 H 0.587034 3.354534 2.208163 H 1.358971 5.632987 1.593514 H 1.540753 6.272134 -0.807993 H 0.932570 4.630227 -2.578987 H 0.153339 2.351272 -1.951048 C -4.885429 0.291125 0.972467 H -5.639832 -0.006674 1.714926 C -4.523490 1.781661 0.996031 H -5.070437 2.371053 1.746142 C -2.993888 1.784750 1.332247 H -2.620585 2.751637 1.691238 C -2.341813 1.230215 0.083770 H -2.193072 1.842397 -0.808611 C -2.698422 -0.128960 0.024148 H -2.930667 -0.607963 -0.929642 C -3.521771 -0.412128 1.264415 H -3.598115 -1.463145 1.563321 C -2.953157 0.585981 2.281940 H -1.946048 0.308779 2.612535 H -3.607086 0.716380 3.157229 C -5.439202 0.057995 -0.412505 C -4.899791 2.282888 -0.379898 O -5.410741 1.238531 -1.117754 O -5.837517 -0.951089 -0.900527 O -4.799146 3.376993 -0.832135 C 1.125253 -1.364148 -0.364758 N 2.393393 -1.195725 -0.039954 C 3.200867 -2.479384 -0.028723 C 2.103783 -3.528468 -0.274609 H 1.823681 -3.958845 0.693257 H 2.456540 -4.349381 -0.914973 C 0.919406 -2.782964 -0.892671 C 3.848884 -2.722505 1.325816 H 3.112108 -2.721399 2.138099 H 4.625997 -1.978932 1.539094 H 4.330502 -3.711366 1.303228 C 4.316959 -2.487554 -1.067811 H 4.870556 -3.432954 -0.977053 H 5.024458 -1.669293 -0.878009 H 3.962120 -2.408342 -2.100901 C 1.074642 -2.719168 -2.427109 H 0.782534 -3.689717 -2.854023 H 2.114987 -2.520525 -2.709532 H 0.456986 -1.926629 -2.869695 C -0.470817 -3.319077 -0.538178 C -1.575140 -2.936636 -1.314409 H -1.438107 -2.297172 -2.187537 C -2.868670 -3.349454 -0.986229 H -3.713437 -3.017245 -1.594917 C -3.082319 -4.171439 0.114233 H -4.093319 -4.495431 0.371904 C -1.990455 -4.579122 0.879874 H -2.140081 -5.225557 1.747768 C -0.705267 -4.155200 0.559809 H 0.115473 -4.472569 1.201771 C 2.968789 0.117987 0.189113 C 3.100174 0.666533 1.490799 C 3.593395 1.971110 1.603946 H 3.698497 2.404421 2.600433 C 3.931533 2.733585 0.497854 H 4.286467 3.759002 0.620452 C 3.812241 2.178294 -0.764908 H 4.084469 2.770216 -1.640856 C 3.351615 0.871621 -0.949530 C 2.797839 -0.046127 2.799866 H 2.302675 -0.996561 2.566943 C 4.090126 -0.296241 3.588197 H 4.893210 -0.729770 2.978512 H 3.899000 -0.973750 4.435000 H 4.477726 0.647587 4.003304 C 1.833601 0.723106 3.703187 H 1.689986 0.167359 4.642268 H 0.845242 0.821922 3.242855 H 2.218184 1.721080 3.965915 C 3.361189 0.346256 -2.375897 H 2.966004 -0.674818 -2.362741 C 2.476878 1.146449 -3.328585 H 1.417018 1.056944 -3.062397 H 2.594041 0.760576 -4.353436 H 2.754860 2.211932 -3.343729 C 4.793305 0.306634 -2.921174 H 5.169767 1.325356 -3.102538 H 4.821579 -0.228556 -3.883253 H 5.497461 -0.183438 -2.235092 B-C2 E= -2882.50772550 A.U. Ru 0.471253 -0.399740 0.234153 Cl 0.318636 -0.725909 -2.142366 Cl 0.852933 -0.539770 2.618428 C -0.019864 1.372886 0.469102 C -0.142761 2.566063 -0.354920 C -0.302558 3.793317 0.321940 C -0.408206 4.989958 -0.376479 C -0.370051 4.981183 -1.771407 C -0.218573 3.774886 -2.458442 C -0.101026 2.580760 -1.759241 H -0.157715 1.636473 1.531139 H -0.344292 3.790395 1.414102 H -0.525180 5.931353 0.165142 H -0.457552 5.919199 -2.325591 H -0.191759 3.766241 -3.550669 H 0.016996 1.630168 -2.278198 C 5.000401 0.266181 -0.787376 H 5.697322 0.187904 -1.634289 C 4.756933 1.697447 -0.294020 H 5.301208 2.472630 -0.852327 C 3.210344 1.893118 -0.486447 H 2.883163 2.939154 -0.469338 C 2.601415 0.972004 0.540497 H 2.415442 1.246706 1.580205 C 2.821917 -0.318409 0.108988 H 2.926139 -1.157773 0.798734 C 3.573144 -0.219048 -1.201204 H 3.550111 -1.105929 -1.843127 C 3.029783 1.092664 -1.778332 H 1.988104 0.991008 -2.095675 H 3.637520 1.480433 -2.609742 C 5.586452 -0.450612 0.404940 C 5.246977 1.691653 1.135928 O 5.699886 0.430492 1.454066 O 5.900948 -1.593126 0.510584 O 5.266111 2.579449 1.925370 C -1.252430 -1.331040 0.395831 N -2.520700 -0.944291 0.337914 C -3.513170 -2.084440 0.463051 C -2.607361 -3.265314 0.103572 H -2.641980 -3.385501 -0.986949 H -2.945071 -4.206753 0.558848 C -1.202559 -2.863061 0.554646 C -4.680343 -1.980842 -0.503400 H -4.368775 -2.034205 -1.551252 H -5.248758 -1.055248 -0.340900 H -5.358133 -2.825490 -0.312048 C -4.128217 -2.163506 1.861209 H -4.682480 -3.108913 1.948913 H -4.843784 -1.345655 2.007072 H -3.399269 -2.121175 2.675078 C -0.978822 -3.286941 2.020093 H -0.868699 -4.381181 2.044979 H -1.822928 -3.013654 2.660289 H -0.090102 -2.819798 2.457305 C -0.046960 -3.406627 -0.286427 C 1.263283 -3.227208 0.183753 H 1.426478 -2.790822 1.173047 C 2.364624 -3.616593 -0.579156 H 3.375316 -3.451472 -0.195825 C 2.175150 -4.215120 -1.820399 H 3.033195 -4.523859 -2.421723 C 0.878130 -4.423333 -2.284722 H 0.715177 -4.895373 -3.256494 C -0.219584 -4.021654 -1.527840 H -1.217943 -4.181893 -1.934800 C -2.922509 0.442133 0.214967 C -3.193811 0.997419 -1.062862 C -3.491691 2.362297 -1.134535 H -3.682643 2.806282 -2.113173 C -3.553901 3.162192 -0.005089 H -3.781492 4.226420 -0.095679 C -3.328883 2.595641 1.239354 H -3.395938 3.219034 2.133345 C -3.008763 1.242438 1.383504 C -3.283906 0.224291 -2.372592 H -2.945409 -0.804991 -2.187851 C -4.736494 0.221646 -2.874630 H -5.470503 -0.024837 -2.097885 H -4.854759 -0.496015 -3.701671 H -5.001974 1.216091 -3.265999 C -2.407101 0.773993 -3.496795 H -2.633061 0.231915 -4.428219 H -1.345963 0.622846 -3.279153 H -2.598425 1.841846 -3.683589 C -2.858014 0.723774 2.805196 H -2.514369 -0.317105 2.757477 C -1.833096 1.485207 3.646043 H -0.808037 1.317908 3.294169 H -1.869059 1.120851 4.684119 H -2.044336 2.565655 3.672007 C -4.215378 0.779283 3.519528 H -4.477851 1.820751 3.763363 H -4.178868 0.217582 4.465861 H -5.036662 0.377321 2.910639 B-C3 E= -2882.50774796 A.U. Ru 0.507325 -0.289313 0.443351 Cl 0.409691 -0.037182 -1.945528 Cl 0.718855 -0.893007 2.771694 C 0.136131 1.452039 0.995737 C 4.541505 1.959020 0.540141 H 5.180873 2.693468 1.051262 C 4.955344 0.497710 0.758030 H 5.819568 0.363250 1.424306 C 3.678521 -0.142904 1.391799 H 3.845632 -1.109655 1.877469 C 2.659660 -0.118452 0.269289 H 2.762705 -0.780966 -0.598884 C 2.269083 1.229904 0.121982 H 1.983229 1.659700 -0.840292 C 3.088538 2.020754 1.119471 H 2.739797 3.036743 1.340724 C 3.243185 1.033244 2.276375 H 2.311864 0.823983 2.813912 H 4.023516 1.335275 2.990970 C 4.667003 2.166165 -0.952511 C 5.317957 -0.003405 -0.618843 O 5.110596 1.000388 -1.535916 O 4.437894 3.138381 -1.596099 O 5.716444 -1.075386 -0.946206 C -1.083745 -1.471696 0.179201 N -2.321069 -1.279215 -0.235556 C -3.058184 -2.567121 -0.560901 C -1.884425 -3.549016 -0.667918 H -1.574257 -3.606929 -1.718852 H -2.167201 -4.562800 -0.351948 C -0.764911 -2.968755 0.202391 C -3.822731 -2.541670 -1.871927 H -3.181901 -2.320060 -2.732613 H -4.652686 -1.827547 -1.841711 H -4.253652 -3.542494 -2.023491 C -4.076651 -2.887435 0.531482 H -4.528880 -3.868619 0.328136 H -4.881392 -2.138959 0.520638 H -3.650667 -2.909948 1.539013 C -0.903419 -3.529832 1.628021 H -0.580677 -4.581687 1.616800 H -1.945566 -3.503627 1.963295 H -0.308298 -2.967407 2.355746 C 0.660839 -3.174896 -0.328248 C 1.739584 -3.351441 0.553176 H 1.570883 -3.369175 1.628595 C 3.043863 -3.478595 0.075581 H 3.866900 -3.606478 0.782283 C 3.303112 -3.419636 -1.290271 H 4.328845 -3.482216 -1.658586 C 2.240840 -3.248618 -2.177727 H 2.427976 -3.182883 -3.251490 C 0.939525 -3.130002 -1.701613 H 0.137532 -2.955161 -2.418594 C -2.973838 0.015657 -0.165703 C -3.223982 0.795002 -1.325702 C -3.819680 2.049469 -1.153463 H -4.007061 2.663365 -2.036014 C -4.173582 2.537361 0.092668 H -4.628068 3.525547 0.190494 C -3.935787 1.758452 1.212845 H -4.213586 2.137248 2.198300 C -3.335292 0.500030 1.118763 C -2.971547 0.383635 -2.770104 H -2.404093 -0.555299 -2.759784 C -4.305045 0.201734 -3.512311 H -5.062371 -0.339973 -2.932478 H -4.149875 -0.333502 -4.462156 H -4.737222 1.184298 -3.758665 C -2.139087 1.383622 -3.574233 H -2.066020 1.035314 -4.616208 H -1.120856 1.466948 -3.184644 H -2.604838 2.380864 -3.597065 C -3.143480 -0.249161 2.429052 H -2.580203 -1.171058 2.233872 C -2.323737 0.555773 3.435375 H -1.327649 0.781234 3.041532 H -2.177949 -0.029413 4.355374 H -2.829622 1.494374 3.710338 C -4.491509 -0.617832 3.057306 H -5.025551 0.286000 3.389732 H -4.337800 -1.253226 3.943451 H -5.153987 -1.151917 2.363784 C -0.394729 2.692437 0.443976 C -0.827628 3.658956 1.375365 C -0.498385 2.988243 -0.924481 C -1.368810 4.866574 0.952130 H -0.744634 3.440313 2.443294 C -1.010817 4.208580 -1.345153 H -0.157416 2.239511 -1.638793 C -1.456496 5.145739 -0.412103 H -1.711623 5.598588 1.686974 H -1.070409 4.427383 -2.413693 H -1.867173 6.100906 -0.748912 H 0.341175 1.569332 2.075291 B-C4 E= -2882.51270817 A.U. Ru -0.448469 -0.229882 -0.255891 Cl -0.662959 -1.006509 2.012135 Cl -0.352703 0.048879 -2.657149 C -0.122740 1.484895 0.434623 C 0.255653 2.786716 -0.118693 C 0.489941 3.819370 0.810860 C 0.913047 5.076787 0.396262 C 1.116393 5.325088 -0.961256 C 0.889441 4.312829 -1.894874 C 0.462426 3.056209 -1.481771 H -0.050065 1.498953 1.531577 H 0.344943 3.615238 1.874935 H 1.090174 5.863759 1.132925 H 1.454892 6.310073 -1.292478 H 1.053811 4.502104 -2.958315 H 0.301068 2.256349 -2.205315 C -4.412777 2.038956 0.066281 H -4.978794 2.947757 -0.184966 C -4.764423 0.817328 -0.792664 H -5.516261 1.009046 -1.571798 C -3.397405 0.434658 -1.440763 H -3.473133 -0.235366 -2.303540 C -2.557390 -0.064204 -0.279421 H -2.841601 -0.984447 0.244051 C -2.199613 1.106829 0.476138 H -2.177604 1.046664 1.567796 C -2.893059 2.265633 -0.215520 H -2.531859 3.267630 0.044630 C -2.845579 1.845192 -1.683044 H -1.837695 1.829239 -2.106023 H -3.501362 2.455714 -2.321768 C -4.770229 1.622411 1.475104 C -5.319543 -0.188761 0.185935 O -5.273927 0.341516 1.455062 O -4.659889 2.234678 2.487817 O -5.737612 -1.283290 -0.018599 C 1.127818 -1.428106 -0.278885 N 2.329838 -1.294190 0.248698 C 3.045063 -2.615003 0.462257 C 1.938183 -3.624039 0.100957 H 1.487439 -3.988782 1.030656 H 2.339812 -4.495614 -0.434962 C 0.907708 -2.863041 -0.738506 C 3.456459 -2.818406 1.911953 H 2.601547 -2.736468 2.594396 H 4.234896 -2.110219 2.217545 H 3.872351 -3.832512 2.008140 C 4.301324 -2.728001 -0.392352 H 4.779380 -3.698259 -0.195777 H 5.018927 -1.941917 -0.119900 H 4.105967 -2.661220 -1.468053 C 1.289536 -2.946521 -2.229585 H 0.992693 -3.933331 -2.614269 H 2.372734 -2.841188 -2.361776 H 0.804522 -2.160802 -2.822639 C -0.560871 -3.259280 -0.541147 C -1.502587 -2.968328 -1.541526 H -1.186670 -2.503971 -2.474775 C -2.859114 -3.237713 -1.354676 H -3.572159 -2.986200 -2.143031 C -3.307091 -3.801883 -0.165241 H -4.372482 -3.980940 -0.007621 C -2.379593 -4.114651 0.827914 H -2.713865 -4.552018 1.771159 C -1.027312 -3.847651 0.641060 H -0.340444 -4.072884 1.456067 C 2.924405 0.016731 0.468292 C 2.909695 0.653793 1.736466 C 3.405114 1.960115 1.820464 H 3.392418 2.460356 2.790440 C 3.900494 2.637567 0.718740 H 4.259439 3.664485 0.815286 C 3.936534 1.992842 -0.505652 H 4.336924 2.515286 -1.376257 C 3.465365 0.685869 -0.661270 C 2.458466 0.035015 3.049997 H 1.956069 -0.913328 2.827285 C 3.669171 -0.204169 3.963151 H 4.515508 -0.675422 3.446084 H 3.389797 -0.840357 4.817432 H 4.037532 0.750992 4.370041 C 1.447128 0.885667 3.819661 H 1.189371 0.380787 4.763068 H 0.510225 1.004784 3.264729 H 1.850161 1.877052 4.078845 C 3.635890 0.074181 -2.042551 H 3.153881 -0.910206 -2.045509 C 2.974934 0.892399 -3.149549 H 1.890328 0.952222 -3.006138 H 3.154359 0.410326 -4.123310 H 3.389124 1.910974 -3.205491 C 5.123569 -0.105948 -2.367686 H 5.606381 0.871360 -2.523755 H 5.245163 -0.684290 -3.297040 H 5.677014 -0.619062 -1.570178 C1 E= -2882.53345487 A.U. Ru -0.455379 0.025721 0.027816 Cl -0.174461 -1.153024 2.110166 H -0.475248 1.535353 2.109874 H 1.820972 2.372456 1.806675 H 3.211144 4.300229 1.133260 H 2.313700 5.986345 -0.478586 H 0.016698 5.699872 -1.400415 H -1.359394 3.774156 -0.749805 Cl -0.744820 0.950014 -2.144539 C -0.622934 1.736938 1.038939 C 0.129571 2.928402 0.582983 C 1.421525 3.108424 1.105176 C 2.204184 4.193025 0.724221 C 1.704360 5.130805 -0.177870 C 0.419066 4.969574 -0.694714 C -0.361411 3.878902 -0.323453 C -4.738935 0.066433 0.868274 H -5.518573 -0.427252 1.466216 C -4.536352 1.554651 1.188608 H -5.250540 1.954425 1.923607 C -3.097987 1.627745 1.759787 H -2.918406 2.518463 2.375322 C -2.091185 1.508249 0.596418 H -2.300583 2.168087 -0.253487 C -2.406563 -0.004355 0.128658 H -2.793543 -0.042192 -0.898955 C -3.346810 -0.546143 1.193811 H -3.343508 -1.638508 1.276989 C -3.014907 0.267268 2.450772 H -2.025682 0.031224 2.857228 H -3.771294 0.150397 3.242207 C -5.164538 0.049092 -0.580107 C -4.775102 2.259349 -0.126721 O -5.146018 1.334965 -1.074737 O -5.481889 -0.871295 -1.262963 O -4.673818 3.415249 -0.386547 C 0.900483 -1.292624 -0.503802 N 2.203220 -1.320891 -0.335223 C 2.842066 -2.636703 -0.738400 C 1.606193 -3.507130 -1.000551 H 1.415915 -4.135694 -0.122698 H 1.753983 -4.178024 -1.858012 C 0.426053 -2.549599 -1.239726 C 3.673109 -3.215000 0.393405 H 3.080447 -3.346091 1.307147 H 4.542920 -2.582525 0.614359 H 4.045210 -4.202035 0.081101 C 3.747163 -2.463778 -1.950564 H 4.188163 -3.438247 -2.205053 H 4.569508 -1.770484 -1.724505 H 3.213301 -2.094918 -2.832623 C 0.347141 -2.201084 -2.737085 H 0.016845 -3.093792 -3.287831 H 1.328401 -1.903648 -3.123824 H -0.338043 -1.367263 -2.932817 C -0.915112 -3.089323 -0.733822 C -2.096645 -2.901835 -1.462689 H -2.084147 -2.341425 -2.397142 C -3.315205 -3.405381 -1.008113 H -4.222692 -3.217027 -1.584333 C -3.374570 -4.116875 0.186987 H -4.327296 -4.516630 0.542654 C -2.210229 -4.300129 0.931354 H -2.242447 -4.838265 1.881529 C -0.999109 -3.786909 0.477643 H -0.113909 -3.913184 1.101082 C 3.057148 -0.207988 0.047720 C 3.584838 -0.109135 1.361643 C 4.573085 0.851736 1.602581 H 4.989308 0.930943 2.608787 C 5.030243 1.702806 0.609211 H 5.816433 2.430839 0.822842 C 4.453177 1.641234 -0.647818 H 4.771036 2.343747 -1.420058 C 3.455755 0.711159 -0.958320 C 3.113488 -0.893426 2.575450 H 2.341299 -1.604626 2.253689 C 4.238239 -1.641756 3.294684 H 4.805223 -2.311046 2.635090 H 3.817473 -2.248806 4.110975 H 4.957097 -0.943449 3.751243 C 2.441561 0.057871 3.570798 H 2.022813 -0.512248 4.413575 H 1.609348 0.597341 3.103825 H 3.162086 0.786480 3.975676 C 2.846308 0.828524 -2.345749 H 2.032593 0.096721 -2.442942 C 2.220349 2.215585 -2.515565 H 1.514098 2.443617 -1.710145 H 1.663204 2.263838 -3.461836 H 2.994317 2.998547 -2.532041 C 3.860483 0.603932 -3.470499 H 4.623446 1.397881 -3.474757 H 3.349447 0.641470 -4.444761 H 4.386643 -0.355895 -3.398711 C2 E= -2882.52390623 A.U. 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Ru 0.440480 -0.126635 0.437316 Cl 0.596197 0.414424 -1.873155 Cl 0.258989 -0.784930 2.742194 C 0.642782 1.774079 0.997694 C 4.555372 1.633049 1.047850 H 5.293715 2.203359 1.631132 C 4.781463 0.115239 1.075945 H 5.574754 -0.213165 1.762768 C 3.407512 -0.425532 1.572942 H 3.436446 -1.470698 1.901781 C 2.407979 -0.144512 0.458447 H 2.735550 -0.430438 -0.552114 C 2.101013 1.423991 0.586641 H 2.266581 1.864150 -0.403180 C 3.142409 1.816570 1.652674 H 2.967187 2.819839 2.061305 C 3.113052 0.643925 2.632577 H 2.145607 0.496502 3.123641 H 3.904217 0.713016 3.394887 C 4.718817 2.009082 -0.407035 C 5.209189 -0.224776 -0.329613 O 5.108567 0.900060 -1.119773 O 4.553045 3.063630 -0.931466 O 5.604277 -1.256766 -0.767984 C -0.967269 -1.440699 0.025753 N -2.238281 -1.294706 -0.279693 C -2.899582 -2.576162 -0.759226 C -1.679095 -3.473066 -0.986809 H -1.400456 -3.436463 -2.047204 H -1.889253 -4.522545 -0.739207 C -0.546334 -2.906532 -0.115880 C -3.657581 -2.373253 -2.057913 H -3.005784 -1.992324 -2.852735 H -4.508465 -1.691180 -1.927779 H -4.052990 -3.348198 -2.379509 C -3.880667 -3.098831 0.281780 H -4.299929 -4.052240 -0.070279 H -4.712481 -2.392208 0.408821 H -3.418082 -3.269785 1.259503 C -0.581696 -3.582128 1.263730 H -0.318110 -4.642442 1.135413 H -1.582073 -3.529591 1.708242 H 0.102285 -3.107612 1.974579 C 0.838337 -3.025737 -0.755674 C 1.961583 -3.406434 -0.009653 H 1.860094 -3.648932 1.047753 C 3.225184 -3.459419 -0.593795 H 4.092416 -3.736747 0.009046 C 3.392418 -3.133479 -1.937370 H 4.388673 -3.145591 -2.382420 C 2.282912 -2.762412 -2.692791 H 2.399766 -2.484518 -3.742294 C 1.022504 -2.709722 -2.106654 H 0.180124 -2.371125 -2.710797 C -3.061986 -0.113497 -0.085856 C -3.405554 0.714736 -1.185887 C -4.378999 1.699340 -0.985887 H -4.653449 2.339110 -1.826498 C -4.986250 1.895709 0.243363 H -5.753558 2.664010 0.364930 C -4.585305 1.127392 1.324355 H -5.029362 1.307843 2.305253 C -3.621110 0.121767 1.197409 C -2.754933 0.695404 -2.559977 H -1.995381 -0.099341 -2.575736 C -3.752835 0.486550 -3.703626 H -4.379160 -0.406547 -3.588242 H -3.209360 0.399576 -4.656986 H -4.428172 1.350921 -3.798434 C -2.022314 2.018688 -2.800347 H -1.456770 1.967282 -3.742679 H -1.306662 2.237136 -2.002034 H -2.734680 2.855211 -2.875309 C -3.221616 -0.587530 2.481445 H -2.422325 -1.308689 2.259801 C -2.640956 0.423773 3.474420 H -1.795319 0.972449 3.043110 H -2.259932 -0.097425 4.364234 H -3.407738 1.144186 3.799766 C -4.387672 -1.318697 3.152295 H -5.150634 -0.606816 3.504100 H -4.025197 -1.868233 4.034592 H -4.888186 -2.034628 2.488814 C -0.051593 2.898816 0.325239 C 0.539000 3.723346 -0.642751 C -1.369066 3.177025 0.724999 C -0.170591 4.787288 -1.193592 H 1.565302 3.550162 -0.969068 C -2.078809 4.234416 0.166704 H -1.846377 2.541027 1.473923 C -1.480842 5.047126 -0.795352 H 0.310245 5.418963 -1.944008 H -3.106719 4.419570 0.485766 H -2.033626 5.881169 -1.234037 H 0.515591 1.810774 2.090011 C4 E= -2882.52396125 A.U. Ru -0.435735 0.024689 -0.201866 Cl -0.727156 -0.936017 1.978529 H -0.267010 1.616812 1.781989 H 1.690787 2.661788 1.771020 H 3.134767 4.535084 1.072461 H 2.497602 5.939900 -0.895420 H 0.414351 5.405840 -2.153443 H -0.988974 3.512478 -1.494827 Cl -0.161323 0.725473 -2.470678 C -0.513750 1.775867 0.725805 C 0.223793 2.952229 0.211071 C 1.403171 3.270392 0.910105 C 2.218480 4.325385 0.516050 C 1.864803 5.106137 -0.582506 C 0.697286 4.807972 -1.283959 C -0.108799 3.740339 -0.901316 C -4.439930 2.072313 0.205006 H -5.104217 2.916242 -0.032196 C -4.729735 0.805456 -0.611532 H -5.517020 0.926110 -1.369747 C -3.369586 0.527554 -1.315569 H -3.441182 -0.170574 -2.157239 C -2.402458 0.090776 -0.225112 H -2.777761 -0.698623 0.441266 C -2.048448 1.449000 0.556512 H -2.338017 1.253225 1.598265 C -2.978173 2.437690 -0.168487 H -2.732331 3.488077 0.029410 C -2.974629 1.971945 -1.627995 H -2.003152 2.025554 -2.128808 H -3.730064 2.495576 -2.234240 C -4.698898 1.663365 1.636965 C -5.209820 -0.199268 0.406140 O -5.128566 0.355859 1.663719 O -4.578337 2.301817 2.632104 O -5.625425 -1.300265 0.237728 C 0.925717 -1.365777 -0.482969 N 2.165027 -1.433110 -0.045704 C 2.795722 -2.802296 -0.224472 C 1.583136 -3.641869 -0.647425 H 1.192039 -4.172239 0.229042 H 1.851590 -4.399204 -1.396702 C 0.535646 -2.659563 -1.194919 C 3.372154 -3.322701 1.080211 H 2.615120 -3.357264 1.873119 H 4.221363 -2.712776 1.415687 H 3.738889 -4.346082 0.911525 C 3.917989 -2.760988 -1.252782 H 4.332613 -3.772827 -1.367410 H 4.728056 -2.101933 -0.910234 H 3.584231 -2.417301 -2.237472 C 0.759303 -2.466529 -2.705070 H 0.457670 -3.389816 -3.221251 H 1.815903 -2.279833 -2.927495 H 0.195587 -1.613239 -3.099342 C -0.914289 -3.048842 -0.899028 C -1.932689 -2.811768 -1.832111 H -1.697189 -2.369566 -2.799722 C -3.261062 -3.111941 -1.536118 H -4.040347 -2.907293 -2.273876 C -3.601309 -3.654311 -0.300174 H -4.645432 -3.859243 -0.058929 C -2.597945 -3.900447 0.633967 H -2.849477 -4.307474 1.615581 C -1.272543 -3.600341 0.336362 H -0.517487 -3.761063 1.106114 C 2.982076 -0.332010 0.439651 C 3.230844 -0.160558 1.827246 C 4.190716 0.782354 2.212291 H 4.393647 0.914847 3.276751 C 4.878272 1.552764 1.288745 H 5.632205 2.271372 1.618766 C 4.575232 1.420688 -0.055772 H 5.079413 2.058234 -0.784044 C 3.627972 0.499068 -0.513622 C 2.486810 -0.842951 2.964339 H 1.742582 -1.527817 2.536222 C 3.402521 -1.605666 3.926047 H 4.034131 -2.352659 3.429636 H 2.794377 -2.125651 4.682003 H 4.070896 -0.918771 4.468090 C 1.709881 0.203645 3.769393 H 1.063727 -0.289869 4.509786 H 1.057557 0.800636 3.122829 H 2.393628 0.879767 4.306597 C 3.341429 0.530361 -2.005790 H 2.535429 -0.181598 -2.230598 C 2.834223 1.920043 -2.402031 H 1.992912 2.238457 -1.777068 H 2.482845 1.910083 -3.443772 H 3.635300 2.671029 -2.317516 C 4.564651 0.188489 -2.860615 H 5.350223 0.951952 -2.747574 H 4.281655 0.170726 -3.924375 H 5.011899 -0.781702 -2.611874 C-D1 E= -2882.52272105 A.U. 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Ru 0.441380 0.200584 0.356638 Cl -0.146132 0.505742 -1.937042 Cl 0.928658 -0.176136 2.683039 C 0.692448 2.315458 0.721508 C 4.560832 0.348777 -0.625516 H 5.275106 0.235185 -1.453516 C 4.510077 1.760902 -0.029739 H 5.268829 2.436145 -0.452186 C 3.096543 2.306780 -0.372381 H 3.110539 3.401059 -0.480913 C 2.062059 1.911335 0.664429 H 2.446808 1.693766 1.666785 C 2.218434 -0.171037 0.021497 H 2.702485 -0.700734 0.861468 C 3.116017 0.132263 -1.148994 H 3.034849 -0.665620 -1.902227 C 2.822532 1.541121 -1.669773 H 1.798306 1.641334 -2.042236 H 3.530573 1.826467 -2.464275 C 5.021187 -0.526660 0.515553 C 4.851655 1.565183 1.429554 O 5.149504 0.239402 1.650765 O 5.265023 -1.691037 0.521517 O 4.891252 2.369175 2.303168 C -0.733039 -1.388242 0.185802 N -2.051233 -1.463631 0.146607 C -2.588181 -2.878606 0.058758 C -1.331305 -3.650048 -0.339591 H -1.320940 -3.784783 -1.428975 H -1.304119 -4.650470 0.113483 C -0.124519 -2.798004 0.096096 C -3.665268 -3.029290 -0.997164 H -3.300559 -2.741588 -1.989891 H -4.557898 -2.438478 -0.751742 H -3.962802 -4.087539 -1.038176 C -3.173514 -3.309022 1.397568 H -3.495001 -4.358133 1.326857 H -4.056936 -2.703136 1.640853 H -2.456182 -3.226841 2.221769 C 0.336855 -3.210433 1.499603 H 0.657078 -4.262402 1.478065 H -0.476386 -3.115463 2.229115 H 1.153499 -2.579161 1.867692 C 1.009965 -2.894563 -0.921675 C 2.305219 -3.284097 -0.563674 H 2.554186 -3.492203 0.476534 C 3.312621 -3.405403 -1.522478 H 4.316517 -3.692768 -1.205400 C 3.042025 -3.133180 -2.859970 H 3.828314 -3.228729 -3.612766 C 1.758633 -2.725664 -3.229507 H 1.534915 -2.486089 -4.271636 C 0.758173 -2.609633 -2.270802 H -0.229057 -2.259531 -2.575959 C -2.989652 -0.368444 0.351081 C -3.690941 0.202576 -0.748235 C -4.713150 1.117206 -0.473274 H -5.254239 1.558349 -1.311974 C -5.050575 1.485447 0.818283 H -5.865184 2.190559 0.999798 C -4.323759 0.964030 1.874349 H -4.561259 1.275339 2.893083 C -3.283598 0.048000 1.677781 C -3.416362 -0.023193 -2.229614 H -2.551476 -0.695239 -2.322037 C -4.617681 -0.600965 -2.987159 H -5.003962 -1.536715 -2.567323 H -4.337881 -0.790138 -4.035159 H -5.451148 0.118278 -3.003125 C -3.040551 1.301746 -2.907448 H -2.666635 1.105875 -3.924034 H -2.257348 1.838059 -2.361888 H -3.920772 1.958087 -2.998889 C -2.528692 -0.359852 2.934183 H -1.681136 -1.002160 2.656055 C -1.941264 0.883876 3.608641 H -1.338390 1.475633 2.909434 H -1.275349 0.592193 4.431788 H -2.736066 1.528573 4.014639 C -3.402099 -1.092331 3.956333 H -4.193680 -0.432371 4.344691 H -2.786731 -1.402359 4.814746 H -3.890369 -1.986412 3.550744 C -0.119592 3.184758 -0.152022 C -1.469876 3.333946 0.212934 C 0.333727 3.865759 -1.290471 C -2.338659 4.117026 -0.536691 H -1.846113 2.808442 1.094665 C -0.534222 4.659479 -2.034970 H 1.369620 3.779795 -1.611596 C -1.872559 4.786377 -1.667300 H -3.385569 4.198187 -0.236657 H -0.159201 5.180908 -2.918738 H -2.549907 5.403801 -2.261748 H 0.319720 2.308852 1.753895 C-D3 E= -2882.51853724 A.U. Ru 0.484400 0.336240 0.394138 Cl 1.130439 0.164908 -1.892756 Cl -0.309134 0.389822 2.683043 C 0.714118 2.465525 0.580485 C 4.503068 1.766756 1.133471 H 5.272135 2.403528 1.596170 C 4.528058 0.324896 1.651195 H 5.186092 0.166965 2.517459 C 3.053029 0.078137 2.057743 H 2.928306 -0.777120 2.739728 C 2.224551 -0.106113 0.810210 H 2.750824 -0.544405 -0.056600 C 2.068037 2.093323 0.389978 H 2.431964 2.089678 -0.641683 C 3.093627 2.314453 1.484713 H 3.129427 3.389081 1.718215 C 2.734663 1.438182 2.686561 H 1.690180 1.519726 3.008824 H 3.393237 1.640070 3.545741 C 4.864357 1.636811 -0.330334 C 5.061542 -0.485143 0.496100 O 5.217883 0.332214 -0.596196 O 4.882268 2.473667 -1.173219 O 5.333229 -1.643065 0.459321 C -0.718936 -1.265400 0.389420 N -2.038496 -1.304973 0.398100 C -2.600377 -2.658717 0.795983 C -1.427674 -3.554645 0.401859 H -1.549201 -3.867969 -0.642541 H -1.378989 -4.466016 1.012868 C -0.157123 -2.693157 0.556678 C -3.885105 -2.987828 0.056805 H -3.752414 -2.991620 -1.030152 H -4.681523 -2.270425 0.300210 H -4.222600 -3.988128 0.365728 C -2.870982 -2.733588 2.303640 H -2.899484 -3.791629 2.602090 H -3.838875 -2.295084 2.563560 H -2.098262 -2.225447 2.892513 C 0.462392 -2.871583 1.947155 H 0.867677 -3.889914 2.034102 H -0.270302 -2.713016 2.743083 H 1.267410 -2.149204 2.118280 C 0.869063 -2.992948 -0.541843 C 2.234999 -3.117061 -0.265111 H 2.606578 -3.026944 0.755294 C 3.162807 -3.346953 -1.280352 H 4.222650 -3.408269 -1.026485 C 2.741089 -3.471337 -2.599962 H 3.467583 -3.643458 -3.397243 C 1.383812 -3.366296 -2.892285 H 1.033616 -3.452054 -3.923535 C 0.465500 -3.129209 -1.875656 H -0.586446 -3.034451 -2.144048 C -2.924784 -0.250414 -0.053254 C -3.036676 -0.047517 -1.455305 C -4.056499 0.786935 -1.921741 H -4.160915 0.934219 -2.997529 C -4.923519 1.437435 -1.058871 H -5.718200 2.076477 -1.451293 C -4.749978 1.291153 0.307237 H -5.404650 1.833317 0.992674 C -3.763724 0.454630 0.842615 C -2.113879 -0.646749 -2.504303 H -1.196398 -0.987982 -2.007188 C -2.734920 -1.824081 -3.257016 H -2.902132 -2.704045 -2.621320 H -2.068477 -2.136151 -4.075910 H -3.704023 -1.547048 -3.702083 C -1.666906 0.413432 -3.512827 H -0.844000 0.013564 -4.121700 H -1.292347 1.313801 -3.010400 H -2.483169 0.701004 -4.194779 C -3.702525 0.382116 2.357294 H -2.877998 -0.283616 2.633738 C -3.376377 1.742815 2.974822 H -2.377859 2.080805 2.671207 H -3.368612 1.662652 4.072890 H -4.120191 2.507185 2.700063 C -5.016383 -0.144299 2.943230 H -5.817544 0.606933 2.860826 H -4.895872 -0.377325 4.012598 H -5.375295 -1.049841 2.432249 C -0.158279 3.023044 -0.476268 C -1.515542 3.219148 -0.177418 C 0.312755 3.398384 -1.744620 C -2.380250 3.772830 -1.117711 H -1.892389 2.932909 0.806210 C -0.552275 3.952017 -2.679896 H 1.362876 3.257840 -2.001489 C -1.901379 4.141121 -2.372046 H -3.432069 3.913858 -0.864099 H -0.168807 4.240369 -3.661195 H -2.576192 4.577823 -3.112043 H 0.411075 2.726038 1.601852 C-D4 E= -2882.50830403 A.U. Ru -0.414670 0.249073 -0.005062 Cl -1.051808 -0.726574 2.103543 H -0.040841 1.842845 1.917022 H 2.125844 2.386135 1.585855 H 3.859428 3.926226 0.743964 H 3.272129 5.661450 -0.956572 H 0.934352 5.811045 -1.798531 H -0.789726 4.270717 -0.976099 Cl 0.317663 1.110931 -2.112829 C -0.411876 2.255545 0.969808 C 0.534839 3.213560 0.376980 C 1.859264 3.144590 0.844424 C 2.836480 4.012607 0.371588 C 2.508706 4.977156 -0.579273 C 1.198618 5.060091 -1.050434 C 0.221203 4.188595 -0.581514 C -4.218512 2.288806 0.112502 H -4.905383 3.127493 -0.075869 C -4.425855 1.124332 -0.862066 H -5.115870 1.356669 -1.685576 C -3.008226 0.877744 -1.458273 H -3.052702 0.364974 -2.433274 C -2.162504 0.048938 -0.529052 H -2.709351 -0.745762 0.010465 C -1.789784 2.060880 0.827096 H -2.220222 1.535461 1.684722 C -2.755672 2.763400 -0.093613 H -2.670074 3.851463 0.049643 C -2.530603 2.328281 -1.548055 H -1.493062 2.407681 -1.887031 H -3.178436 2.904118 -2.228709 C -4.589060 1.715684 1.462511 C -5.070760 0.046888 -0.024317 O -5.072852 0.439613 1.294277 O -4.524133 2.225631 2.533616 O -5.563131 -0.978068 -0.370085 C 0.631016 -1.382056 -0.458165 N 1.895540 -1.622894 -0.142978 C 2.351704 -3.044126 -0.420067 C 1.050277 -3.704498 -0.878803 H 0.626429 -4.294270 -0.056371 H 1.213213 -4.390883 -1.721210 C 0.085395 -2.570481 -1.256931 C 2.868057 -3.703686 0.847008 H 2.113536 -3.688159 1.643088 H 3.785659 -3.220277 1.209237 H 3.105997 -4.753896 0.621821 C 3.450374 -3.098023 -1.468056 H 3.706651 -4.150981 -1.654333 H 4.355726 -2.593564 -1.106135 H 3.148649 -2.648024 -2.420532 C 0.259494 -2.196769 -2.737157 H -0.041609 -3.050084 -3.362384 H 1.306235 -1.959613 -2.962416 H -0.325886 -1.308502 -3.003467 C -1.354011 -2.934703 -0.931018 C -2.377145 -2.865858 -1.883806 H -2.160227 -2.537872 -2.900523 C -3.688739 -3.202911 -1.552646 H -4.474949 -3.126458 -2.306423 C -4.003923 -3.607022 -0.258794 H -5.036580 -3.838869 0.007098 C -2.995054 -3.678362 0.699586 H -3.230108 -3.969598 1.725529 C -1.685445 -3.352553 0.362748 H -0.918951 -3.380871 1.138691 C 2.870362 -0.683940 0.401852 C 3.072307 -0.596147 1.806934 C 4.147154 0.166032 2.280136 H 4.306164 0.229615 3.357899 C 5.008943 0.832826 1.426796 H 5.850646 1.405553 1.823388 C 4.773278 0.779315 0.063885 H 5.425184 1.333932 -0.612976 C 3.715098 0.045968 -0.483807 C 2.191292 -1.205860 2.886440 H 1.348726 -1.725869 2.409578 C 2.940599 -2.174326 3.806844 H 3.446632 -2.985416 3.269979 H 2.234551 -2.627647 4.519495 H 3.703911 -1.646760 4.400122 C 1.594557 -0.093632 3.755640 H 0.837836 -0.507592 4.436417 H 1.091609 0.667500 3.148479 H 2.372192 0.398108 4.361115 C 3.565708 0.174723 -1.994337 H 2.652623 -0.353461 -2.301434 C 3.392761 1.649960 -2.379936 H 2.630957 2.147993 -1.772022 H 3.080464 1.726270 -3.432046 H 4.343645 2.196372 -2.273310 C 4.768104 -0.364388 -2.777662 H 5.673226 0.222384 -2.555930 H 4.577458 -0.264506 -3.857437 H 5.001840 -1.414992 -2.573999 D1 E= -2882.52383572 A.U. Ru 0.406026 0.129764 -0.066637 Cl 0.509139 1.352676 1.892909 Cl -0.407542 0.085166 -2.247235 C -6.004437 0.279670 1.317461 C -2.307434 -2.832998 0.444376 H -2.129844 -3.726623 1.058361 C -3.773025 -2.406800 0.323941 H -4.492074 -3.110286 0.769505 C -3.886474 -1.007402 0.986305 H -4.005088 -1.188673 2.068141 C -5.019864 -0.159025 0.520867 H -5.018566 0.114682 -0.538745 C -0.134838 -1.457873 0.576449 H 0.512563 -2.335819 0.702196 C -1.550532 -1.598980 1.025269 H -1.496751 -1.750972 2.121666 C -2.491922 -0.422388 0.753331 H -2.395467 -0.089590 -0.296976 H -2.279206 0.441461 1.399011 C -1.898430 -3.172510 -0.974198 C -4.029542 -2.407945 -1.172743 O -2.917369 -2.874768 -1.833119 O -0.873475 -3.645169 -1.352422 O -5.011330 -2.093045 -1.762786 C 2.212196 -0.283305 -0.469149 N 3.187687 0.632331 -0.570207 C 4.326081 0.192607 -1.448262 C 4.239745 -1.319704 -1.265207 H 4.859436 -1.609741 -0.404273 H 4.613639 -1.867396 -2.141145 C 2.755605 -1.643931 -0.975169 C 5.677235 0.748193 -1.029001 H 5.993083 0.384100 -0.045557 H 5.676973 1.847599 -1.017755 H 6.427513 0.418927 -1.762596 C 4.056173 0.637892 -2.886613 H 4.800250 0.182361 -3.556512 H 4.149203 1.727999 -2.974500 H 3.055811 0.352824 -3.234802 C 2.031347 -2.090271 -2.247473 H 2.567986 -2.938340 -2.696757 H 1.989568 -1.285978 -2.989622 H 0.998162 -2.393067 -2.042983 C 2.674421 -2.710277 0.117071 C 2.259033 -4.018459 -0.149826 H 1.937694 -4.301195 -1.151152 C 2.205354 -4.972978 0.867106 H 1.871490 -5.986360 0.631671 C 2.557685 -4.638020 2.171332 H 2.506575 -5.384784 2.967179 C 2.972715 -3.335540 2.451079 H 3.242819 -3.048434 3.470229 C 3.034857 -2.390590 1.432909 H 3.333252 -1.371805 1.676516 C 3.179338 1.955326 0.006658 C 3.849221 2.136546 1.241039 C 3.892329 3.417689 1.790940 H 4.393502 3.567200 2.749460 C 3.305902 4.501252 1.150850 H 3.354900 5.497216 1.596958 C 2.643151 4.304859 -0.049246 H 2.161056 5.152347 -0.541104 C 2.553299 3.039324 -0.640489 C 4.489891 1.008640 2.030050 H 4.516793 0.123950 1.378839 C 5.928559 1.324325 2.443111 H 6.541629 1.665792 1.596763 H 6.404869 0.430890 2.875824 H 5.960810 2.111316 3.212020 C 3.658180 0.645632 3.261682 H 4.117867 -0.201601 3.795534 H 2.626065 0.387066 2.990637 H 3.607349 1.494988 3.960645 C 1.715308 2.917119 -1.897151 H 1.707441 1.864731 -2.213863 C 0.265348 3.315837 -1.605329 H -0.140104 2.779756 -0.733041 H -0.377462 3.085604 -2.466471 H 0.187552 4.392257 -1.387330 C 2.262727 3.757297 -3.051112 H 2.195930 4.833229 -2.826249 H 1.678806 3.573708 -3.966023 H 3.317178 3.534592 -3.268942 C -7.149754 1.094785 0.900829 C -7.553179 1.186103 -0.441914 C -7.881733 1.804580 1.864614 C -8.633503 1.981684 -0.805667 H -7.028042 0.604284 -1.203039 C -8.963222 2.602180 1.500185 H -7.587682 1.733836 2.915519 C -9.341029 2.697058 0.162186 H -8.934873 2.036190 -1.854575 H -9.515595 3.151766 2.266241 H -10.191681 3.318860 -0.126647 H -5.964738 0.028128 2.384851 D2 E= -2882.52101543 A.U. Ru 0.297299 0.027186 -0.479582 Cl 0.050575 1.914661 0.837976 Cl 0.067365 -0.832544 -2.627544 C -6.007305 1.215136 -1.061165 C -2.885144 -2.368346 0.406473 H -2.939476 -2.923922 1.353175 C -4.239110 -1.979595 -0.198592 H -5.111831 -2.355598 0.355183 C -4.256706 -0.427101 -0.261438 H -4.567098 -0.093309 0.742011 C -5.168305 0.187569 -1.271930 H -5.166796 -0.263944 -2.268015 C -0.612602 -1.158045 0.517134 H -0.153030 -1.941428 1.134017 C -2.096560 -1.039695 0.577541 H -2.313371 -0.671490 1.600914 C -2.770764 -0.091792 -0.415706 H -2.430944 -0.306213 -1.445260 H -2.543500 0.963866 -0.206916 C -2.259933 -3.285662 -0.624493 C -4.243717 -2.670199 -1.549318 O -3.079382 -3.386626 -1.711413 O -1.224076 -3.868796 -0.559368 O -5.084125 -2.665602 -2.388921 C 2.062924 -0.583208 -0.163156 N 3.157252 0.180622 -0.301623 C 4.403005 -0.612147 -0.584890 C 4.047019 -1.930633 0.097131 H 4.380122 -1.892378 1.144277 H 4.541888 -2.790091 -0.375624 C 2.506256 -2.054437 0.042682 C 5.668151 0.009882 -0.017085 H 5.665694 0.038460 1.077912 H 5.823301 1.029298 -0.398992 H 6.525353 -0.602885 -0.331889 C 4.577979 -0.754637 -2.097425 H 5.395040 -1.460743 -2.306510 H 4.845938 0.210450 -2.546035 H 3.668690 -1.120302 -2.589983 C 2.062192 -2.936251 -1.127412 H 2.560268 -3.914026 -1.057680 H 2.324748 -2.491459 -2.093532 H 0.976723 -3.089895 -1.130081 C 1.995041 -2.602369 1.375392 C 1.456541 -3.887301 1.495561 H 1.352038 -4.526178 0.619873 C 1.001714 -4.359986 2.727618 H 0.580306 -5.366092 2.791131 C 1.067553 -3.556324 3.862139 H 0.701929 -3.925114 4.823363 C 1.603053 -2.272264 3.755871 H 1.654582 -1.620711 4.631569 C 2.065269 -1.809818 2.528739 H 2.453328 -0.794554 2.460566 C 3.194427 1.623845 -0.274660 C 3.543422 2.247608 0.947814 C 3.630859 3.639157 0.983313 H 3.885514 4.130903 1.924366 C 3.393042 4.409005 -0.147302 H 3.470124 5.497631 -0.099163 C 3.041170 3.784894 -1.332459 H 2.832163 4.390754 -2.216504 C 2.923792 2.392998 -1.424295 C 3.788236 1.493551 2.241835 H 3.851713 0.425376 1.992363 C 5.103940 1.889700 2.914074 H 5.956298 1.848550 2.220853 H 5.315468 1.218473 3.760897 H 5.056380 2.912712 3.317603 C 2.624339 1.671274 3.218649 H 2.795846 1.075827 4.129768 H 1.667943 1.376373 2.766783 H 2.528695 2.726019 3.520542 C 2.435041 1.823821 -2.740750 H 2.352281 0.732286 -2.643489 C 1.036332 2.360733 -3.060637 H 0.345693 2.236168 -2.212298 H 0.607273 1.828983 -3.921373 H 1.069913 3.436235 -3.294250 C 3.384855 2.128159 -3.899445 H 3.425650 3.208973 -4.106916 H 3.038471 1.628027 -4.816832 H 4.413371 1.796000 -3.697706 C -6.207616 1.986133 0.176123 C -7.508897 2.374124 0.535593 C -5.146742 2.382100 1.007259 C -7.747244 3.092977 1.702436 H -8.344534 2.093677 -0.111288 C -5.384366 3.106628 2.173042 H -4.118531 2.156661 0.719105 C -6.684954 3.457873 2.529899 H -8.769269 3.375347 1.966656 H -4.541741 3.410754 2.798747 H -6.869802 4.028061 3.443320 H -6.656183 1.501990 -1.896402 D3 E= -2882.52196174 A.U. Ru 0.915113 -0.343095 1.185661 Cl 0.413443 -2.210500 -0.082908 H -5.914276 -2.240315 0.958995 H -7.468374 -3.722695 -0.158345 H -9.556237 -4.072662 -1.449503 H -10.714248 -2.131575 -2.499311 H -9.776089 0.160113 -2.222813 H -7.708200 0.511110 -0.913404 Cl 1.436432 0.352717 3.339631 C -6.174518 -1.418198 0.280548 C -7.419231 -1.587939 -0.475066 C -7.973368 -2.868871 -0.618518 C -9.144821 -3.065870 -1.344673 C -9.792104 -1.980984 -1.933125 C -9.262967 -0.698001 -1.781988 C -8.092711 -0.501312 -1.057870 C -4.043531 1.022972 1.948554 H -4.540871 0.809059 2.904644 C -2.564679 1.413687 2.057576 H -2.174543 1.502623 3.082089 C -1.785671 0.333486 1.263671 C -0.453576 0.718468 0.715243 H -0.408338 1.570038 0.020220 C -5.343525 -0.369510 0.201334 H -5.566721 0.439112 -0.502728 C -4.100876 -0.225724 1.011036 C -2.800592 -0.114526 0.206983 C -4.708656 2.247655 1.357340 C -2.499149 2.788426 1.424073 O -3.753679 3.193237 1.058781 O -5.859857 2.444523 1.141231 O -1.547176 3.477750 1.236381 C 2.317229 0.565635 0.288676 N 3.430573 0.001815 -0.195186 C 4.574502 0.962232 -0.404372 C 4.000588 2.219795 0.239385 H 4.380054 3.136205 -0.231383 H 4.279416 2.247942 1.304016 C 2.471851 2.094773 0.155025 C 4.922137 1.177178 -1.872181 H 4.079092 1.575470 -2.450227 H 5.271811 0.246205 -2.334418 H 5.744362 1.905252 -1.929262 C 5.815675 0.479081 0.331138 H 6.610892 1.230140 0.213536 H 6.184819 -0.474129 -0.074874 H 5.621397 0.357469 1.404031 C 1.837742 2.949038 1.254942 H 2.201659 3.982151 1.150039 H 2.121234 2.576538 2.247250 H 0.744067 2.980585 1.199981 C 1.935694 2.546190 -1.208975 C 2.233689 3.837541 -1.664969 H 2.850227 4.501496 -1.054242 C 1.754669 4.298865 -2.887163 H 2.003140 5.310314 -3.217429 C 0.958731 3.477482 -3.685534 H 0.581220 3.838329 -4.644949 C 0.646576 2.196135 -3.242204 H 0.020096 1.539432 -3.850611 C 1.130083 1.736594 -2.016438 H 0.873266 0.727751 -1.689510 C 3.621468 -1.406265 -0.454508 C 3.444653 -1.895704 -1.770642 C 3.723103 -3.242329 -2.016428 H 3.585178 -3.632798 -3.026847 C 4.153382 -4.093048 -1.008775 H 4.368716 -5.141628 -1.226890 C 4.281967 -3.606624 0.282770 H 4.586424 -4.283125 1.084150 C 4.012714 -2.269912 0.591819 C 2.908789 -1.073397 -2.929490 H 2.834473 -0.032008 -2.597488 C 3.819774 -1.118332 -4.158058 H 4.868861 -0.894562 -3.918960 H 3.478829 -0.387692 -4.907850 H 3.797394 -2.109709 -4.636566 C 1.499902 -1.518103 -3.327332 H 1.116360 -0.871957 -4.132657 H 0.806973 -1.485327 -2.476646 H 1.503800 -2.553475 -3.703256 C 4.071187 -1.867169 2.053505 H 3.838445 -0.794460 2.134043 C 3.002373 -2.627980 2.844402 H 2.005812 -2.541132 2.384085 H 2.932411 -2.241588 3.870942 H 3.238475 -3.702672 2.887955 C 5.443857 -2.106048 2.683996 H 5.683710 -3.180106 2.719977 H 5.454187 -1.733419 3.719789 H 6.251772 -1.606802 2.131896 H -2.510424 -1.058797 -0.273370 H -2.893459 0.650066 -0.586037 H -4.010431 -1.106415 1.667723 H -1.651696 -0.512942 1.963742 D4 E= -2882.52005397 A.U. Ru -0.328650 -0.294306 -1.026467 Cl 0.234792 -1.772434 0.668918 H 6.987252 -0.164818 2.242042 H 8.173977 -2.128271 1.225928 H 8.030065 -4.508972 0.557097 H 5.810398 -5.551313 0.109482 H 3.735060 -4.187422 0.373943 H 3.875998 -1.836734 1.061076 Cl -0.554940 -0.069093 -3.328182 C 6.185936 -0.372798 1.523983 C 6.043114 -1.787428 1.144408 C 7.197857 -2.579467 1.028314 C 7.116989 -3.916212 0.651875 C 5.875122 -4.500259 0.400497 C 4.716997 -3.738077 0.541278 C 4.799096 -2.398174 0.912831 C 4.456458 1.744670 -1.072394 H 5.191345 1.497674 -1.851518 C 3.010154 1.884099 -1.570865 H 2.869717 1.752018 -2.653369 C 2.194195 0.835767 -0.773481 C 0.738979 1.076151 -0.574780 H 0.428872 2.017592 -0.098183 C 5.496452 0.685208 1.063747 H 5.758774 1.669597 1.461911 C 4.425922 0.638828 0.024564 C 2.982696 0.718085 0.534423 C 4.798252 3.124503 -0.551381 C 2.631693 3.308665 -1.225509 O 3.696508 3.945649 -0.650770 O 5.824725 3.525557 -0.107631 O 1.589867 3.861112 -1.388617 C -1.996580 0.469350 -0.553718 N -3.080833 -0.206328 -0.155193 C -4.378902 0.542322 -0.332111 C -3.889249 1.764637 -1.101788 H -4.493276 2.656775 -0.889977 H -3.949662 1.567295 -2.183263 C -2.407956 1.945065 -0.739059 C -5.042593 0.920270 0.986002 H -4.407142 1.560967 1.610063 H -5.323734 0.024699 1.552913 H -5.965344 1.475071 0.762149 C -5.356620 -0.280712 -1.157626 H -6.261111 0.319445 -1.336371 H -5.655705 -1.200066 -0.633504 H -4.929975 -0.549300 -2.131927 C -1.710591 2.724781 -1.856904 H -2.256305 3.666555 -2.018415 H -1.715673 2.151273 -2.792223 H -0.673040 2.986853 -1.621172 C -2.225370 2.693953 0.586769 C -2.810328 3.957691 0.746242 H -3.403588 4.389166 -0.063709 C -2.647637 4.683589 1.922218 H -3.115046 5.666476 2.018802 C -1.889199 4.163251 2.970861 H -1.759739 4.732672 3.893986 C -1.294613 2.913917 2.823827 H -0.692320 2.491022 3.631407 C -1.461008 2.188609 1.643508 H -0.986000 1.210804 1.550430 C -3.096879 -1.563306 0.339871 C -3.111708 -1.787523 1.737504 C -3.221899 -3.103362 2.193391 H -3.228578 -3.289014 3.269480 C -3.306582 -4.173959 1.315400 H -3.396753 -5.193805 1.696504 C -3.248312 -3.939986 -0.049592 H -3.278033 -4.784599 -0.741209 C -3.131833 -2.645971 -0.566044 C -2.951878 -0.699544 2.784696 H -2.975464 0.268878 2.272646 C -4.069940 -0.714133 3.829033 H -5.073006 -0.732331 3.380125 H -4.000665 0.179112 4.469094 H -3.990696 -1.592826 4.488038 C -1.598141 -0.799281 3.490642 H -1.488794 0.026442 4.211242 H -0.765087 -0.768002 2.776727 H -1.512431 -1.744533 4.049609 C -2.954538 -2.507795 -2.066353 H -2.880780 -1.438549 -2.316347 C -1.640496 -3.169846 -2.492818 H -0.786991 -2.822999 -1.888832 H -1.418531 -2.948796 -3.546219 H -1.693894 -4.262239 -2.365000 C -4.114441 -3.104226 -2.864549 H -4.168408 -4.196258 -2.734038 H -3.973181 -2.909777 -3.938819 H -5.086577 -2.688390 -2.566184 H 2.673426 -0.154398 1.124841 H 2.830297 1.613508 1.163915 H 4.516646 -0.316487 -0.517080 H 2.328145 -0.120915 -1.313013 B5 E= -2882.50938575 A.U. Ru 0.303332 -0.012350 -0.385082 Cl 0.205872 -0.685544 -2.712955 Cl 0.086402 0.207755 1.970245 C 0.958477 1.614563 -0.934703 C 1.725759 2.680321 -0.307988 C 2.299891 3.640741 -1.166928 C 3.061070 4.688793 -0.665146 C 3.247661 4.808291 0.712790 C 2.672302 3.876508 1.578832 C 1.921871 2.819905 1.078735 H 0.818653 1.811009 -2.013308 H 2.136773 3.549119 -2.244268 H 3.505800 5.418107 -1.346140 H 3.842919 5.632662 1.113497 H 2.812499 3.974423 2.657772 H 1.460465 2.092019 1.748636 C 4.251635 -2.347432 -0.768061 H 4.898100 -2.817104 -1.523446 C 4.851840 -1.102813 -0.102979 H 5.845920 -0.817877 -0.476573 C 3.810199 0.019619 -0.433307 H 4.185712 1.038764 -0.284272 C 2.587860 -0.370926 0.363316 H 2.424516 -0.079446 1.400926 C 2.040405 -1.476700 -0.250361 H 1.426753 -2.225730 0.266323 C 2.938216 -1.811715 -1.424862 H 2.513564 -2.454834 -2.201653 C 3.427044 -0.420710 -1.849745 H 2.627067 0.177418 -2.302573 H 4.287675 -0.462950 -2.534094 C 4.039623 -3.316984 0.370656 C 4.966165 -1.471211 1.358022 O 4.471891 -2.742744 1.543217 O 3.566517 -4.407789 0.347620 O 5.391078 -0.828841 2.262951 C -2.246191 1.634921 -1.361915 N -2.605222 -0.459491 -0.387966 C -1.633755 0.389597 -0.687998 C -3.905344 -0.141117 -1.090337 C -3.760173 1.377599 -1.187634 H -4.110791 1.831079 -0.248502 H -4.354083 1.805350 -2.006852 C -5.146210 -0.576379 -0.334459 H -5.334963 0.026730 0.559219 H -5.079970 -1.635337 -0.043804 H -6.014692 -0.467367 -0.999757 C -3.927864 -0.825825 -2.462787 H -4.693441 -0.348289 -3.091846 H -4.191091 -1.885917 -2.366592 H -2.961834 -0.767371 -2.977361 C -1.905149 1.772433 -2.849009 H -2.452206 2.634866 -3.256785 H -2.192135 0.887328 -3.420784 H -0.833608 1.917530 -3.017555 C -1.781721 2.862437 -0.577289 C -1.284533 4.013010 -1.197117 H -1.224502 4.072685 -2.283666 C -0.834930 5.097424 -0.443139 H -0.439676 5.979314 -0.952382 C -0.868041 5.050077 0.946325 H -0.495777 5.890754 1.535933 C -1.370087 3.912217 1.578378 H -1.390690 3.848179 2.668679 C -1.825821 2.839095 0.823302 H -2.179588 1.946837 1.339348 C -2.376487 -1.575346 0.513649 C -2.668464 -1.398194 1.888608 C -2.237885 -2.380463 2.782733 H -2.430532 -2.243257 3.848522 C -1.544475 -3.502455 2.354977 H -1.183968 -4.236750 3.078749 C -1.339851 -3.700759 0.997906 H -0.846414 -4.611916 0.655765 C -1.772985 -2.767613 0.048474 C -3.484985 -0.250622 2.463629 H -3.681439 0.464295 1.651816 C -4.828246 -0.785191 2.979644 H -5.343078 -1.423170 2.249598 H -5.498322 0.047074 3.247482 H -4.674721 -1.388230 3.887907 C -2.803702 0.523597 3.592158 H -3.464614 1.336946 3.930664 H -1.843293 0.945779 3.274549 H -2.609438 -0.123379 4.461324 C -1.721508 -3.165319 -1.413152 H -1.786276 -2.253407 -2.020007 C -0.436418 -3.876178 -1.825486 H 0.449607 -3.283992 -1.571203 H -0.428166 -4.020849 -2.915757 H -0.342038 -4.870150 -1.361663 C -2.924501 -4.067774 -1.713700 H -2.816406 -5.035673 -1.198898 H -3.003749 -4.265950 -2.794250 H -3.873281 -3.628628 -1.371806 B6 E= -2882.51154218 A.U. Ru 0.257291 0.110589 -0.146538 Cl 0.456480 0.045603 -2.561530 Cl -0.029458 -0.273557 2.190974 C 0.847637 1.808700 0.276028 C 1.661665 2.832794 -0.367204 C 2.140078 3.868284 0.463979 C 2.939171 4.885214 -0.044006 C 3.260889 4.899833 -1.401807 C 2.781876 3.893249 -2.243179 C 1.995946 2.866381 -1.734931 H 0.609912 2.090929 1.318087 H 1.866758 3.860355 1.522113 H 3.306971 5.673323 0.617007 H 3.883617 5.701328 -1.807096 H 3.025690 3.909515 -3.308073 H 1.609648 2.080474 -2.387741 C 4.356707 -2.240741 -0.445630 H 5.033968 -2.672395 -1.196652 C 4.934052 -1.042371 0.314671 H 5.946237 -0.746244 0.004012 C 3.919078 0.109993 -0.004529 H 4.295572 1.115854 0.214985 C 2.655548 -0.307823 0.703187 H 2.405688 -0.048883 1.733262 C 2.125653 -1.369355 0.008309 H 1.453583 -2.116217 0.448063 C 3.080028 -1.653803 -1.133890 H 2.695557 -2.257420 -1.961805 C 3.597905 -0.248546 -1.458590 H 2.817316 0.376803 -1.902647 H 4.486948 -0.254033 -2.107160 C 4.086673 -3.271821 0.625333 C 4.976722 -1.492144 1.756699 O 4.466324 -2.767154 1.847115 O 3.612152 -4.356567 0.517218 O 5.362231 -0.903155 2.713905 C -2.249635 1.901668 -0.799307 N -2.558545 -0.409283 -0.575369 C -1.626352 0.533657 -0.480882 C -3.803591 0.061696 -1.283415 C -3.749660 1.548880 -0.923904 H -4.249037 1.702573 0.044051 H -4.264040 2.175516 -1.665276 C -5.071942 -0.621193 -0.807330 H -5.345375 -0.341737 0.215603 H -4.975377 -1.715764 -0.861631 H -5.899744 -0.326423 -1.468080 C -3.672053 -0.169762 -2.793202 H -4.433569 0.428295 -3.315084 H -3.843977 -1.221698 -3.049404 H -2.683421 0.111825 -3.175161 C -1.701176 2.493133 -2.099780 H -2.264435 3.403975 -2.350206 H -1.784043 1.794137 -2.936254 H -0.639958 2.746168 -2.002460 C -1.989247 2.837228 0.380138 C -1.504184 4.138759 0.219793 H -1.293632 4.531768 -0.774398 C -1.258984 4.952819 1.326139 H -0.876706 5.964859 1.172775 C -1.482393 4.476431 2.614861 H -1.278270 5.110233 3.481116 C -1.964476 3.178753 2.789155 H -2.128330 2.778315 3.792067 C -2.220332 2.377617 1.683157 H -2.562240 1.355582 1.840962 C -2.301122 -1.731053 -0.026496 C -2.663529 -1.978725 1.320665 C -2.181674 -3.138900 1.930726 H -2.426974 -3.323842 2.978200 C -1.374102 -4.037194 1.250597 H -0.971719 -4.914484 1.761848 C -1.111870 -3.832046 -0.096043 H -0.533445 -4.572968 -0.649650 C -1.592664 -2.704779 -0.772396 C -3.620429 -1.116455 2.126596 H -3.820181 -0.205492 1.544728 C -4.943323 -1.871033 2.315635 H -5.343823 -2.268718 1.373765 H -5.703303 -1.213527 2.766860 H -4.799594 -2.725046 2.995464 C -3.099640 -0.679599 3.495302 H -3.842555 -0.027287 3.980718 H -2.143630 -0.148148 3.414370 H -2.943061 -1.544163 4.158461 C -1.483769 -2.679589 -2.282866 H -1.561697 -1.636416 -2.613107 C -0.163497 -3.216804 -2.823601 H 0.686042 -2.692847 -2.370831 H -0.110960 -3.048856 -3.909427 H -0.053029 -4.298877 -2.652850 C -2.648172 -3.490312 -2.864896 H -2.529478 -4.558980 -2.625487 H -2.684347 -3.390637 -3.961296 H -3.620443 -3.177671 -2.456436 B7 E= -2882.51182597 A.U. Ru -0.327072 0.173033 0.045489 Cl -0.658948 0.097848 2.441578 Cl 0.322261 -0.070856 -2.242852 C -0.650945 1.939389 -0.335367 C -4.784722 -0.670765 -0.936224 H -5.685947 -0.227489 -1.383691 C -4.065386 -1.693649 -1.824455 H -4.553076 -1.881191 -2.792035 C -2.649093 -1.065694 -2.032419 H -2.073535 -1.476068 -2.867058 C -2.002700 -1.156405 -0.667611 H -1.480722 -2.063490 -0.338145 C -2.655282 -0.258866 0.154223 H -2.735706 -0.329982 1.239901 C -3.694666 0.430483 -0.703609 H -4.092114 1.379840 -0.326197 C -3.040138 0.415254 -2.089344 H -2.164598 1.070344 -2.175770 H -3.748987 0.640378 -2.900171 C -5.180060 -1.449706 0.295900 C -4.072621 -2.967268 -1.012426 O -4.723949 -2.743975 0.178736 O -5.773951 -1.083399 1.258014 O -3.598578 -4.026667 -1.272843 C -1.531676 2.955867 0.218897 C -1.631829 4.168340 -0.495835 C -2.284335 2.810338 1.401242 C -2.460714 5.193214 -0.055648 H -1.037076 4.291799 -1.404482 C -3.103466 3.840825 1.844226 H -2.191479 1.886038 1.973091 C -3.198738 5.030308 1.117310 H -2.530507 6.123278 -0.624477 H -3.677544 3.716045 2.765253 H -3.850682 5.834047 1.468644 H -0.110024 2.305324 -1.225459 C 2.285510 1.672223 1.142320 N 2.375791 -0.637224 0.781571 C 1.572721 0.404799 0.640762 C 3.541200 -0.360694 1.704263 C 3.704584 1.139752 1.455489 H 4.361600 1.290711 0.586431 H 4.162099 1.655485 2.310741 C 4.786057 -1.163773 1.378999 H 5.253383 -0.857600 0.437062 H 4.561209 -2.239822 1.332543 H 5.521227 -1.011965 2.182318 C 3.131575 -0.662546 3.149785 H 3.856502 -0.195253 3.832368 H 3.137730 -1.741358 3.346247 H 2.129355 -0.281173 3.382085 C 1.637073 2.288590 2.383747 H 2.238877 3.150585 2.706433 H 1.584494 1.578743 3.213070 H 0.611602 2.620350 2.179981 C 2.309015 2.681137 -0.008658 C 1.926998 4.017137 0.150177 H 1.591410 4.385876 1.118661 C 1.946325 4.901386 -0.928891 H 1.643160 5.939976 -0.775502 C 2.332817 4.464034 -2.192736 H 2.336707 5.154566 -3.039428 C 2.711434 3.132932 -2.366415 H 3.000569 2.763036 -3.352646 C 2.705709 2.260786 -1.284217 H 2.974759 1.218854 -1.448904 C 2.074499 -1.895339 0.113702 C 2.626665 -2.110997 -1.173203 C 2.147327 -3.183800 -1.927099 H 2.544284 -3.339776 -2.932034 C 1.163439 -4.031323 -1.441895 H 0.773126 -4.839836 -2.063908 C 0.705349 -3.867403 -0.143451 H -0.021114 -4.574047 0.261391 C 1.166327 -2.827387 0.673424 C 3.774684 -1.309451 -1.764273 H 3.977179 -0.466890 -1.088219 C 5.031351 -2.187364 -1.826709 H 5.249107 -2.684047 -0.871980 H 5.908816 -1.586514 -2.113787 H 4.909445 -2.976488 -2.584676 C 3.502314 -0.729474 -3.151680 H 4.368033 -0.132730 -3.479657 H 2.602991 -0.101557 -3.156276 H 3.354534 -1.526525 -3.896401 C 0.795364 -2.871257 2.142377 H 0.949425 -1.872587 2.566645 C -0.659219 -3.246399 2.413493 H -1.358210 -2.590428 1.879284 H -0.874962 -3.136871 3.486302 H -0.878395 -4.290130 2.141261 C 1.726115 -3.865769 2.846513 H 1.523618 -4.893456 2.505644 H 1.575344 -3.834585 3.937117 H 2.787045 -3.661642 2.638169 B8 E= -2882.50939243 A.U. Ru 0.317296 0.176571 -0.340021 Cl 0.774665 -0.474059 -2.629626 Cl -0.166567 0.416855 1.985261 C 0.451775 1.933901 -0.900840 C 0.354675 3.253802 -0.298839 C 0.739245 4.343444 -1.111672 C 0.685784 5.647543 -0.637585 C 0.241251 5.890487 0.663123 C -0.149619 4.826633 1.477456 C -0.099444 3.521177 1.006322 H 0.743041 2.008305 -1.966056 H 1.083594 4.145314 -2.130467 H 0.989499 6.477065 -1.280216 H 0.195486 6.914941 1.041350 H -0.509964 5.018692 2.490672 H -0.415751 2.684348 1.630461 C 4.891378 0.856758 0.549595 H 5.625620 1.572698 0.946050 C 4.500601 -0.262957 1.521244 H 5.019421 -0.227693 2.490088 C 2.962652 -0.059042 1.711292 H 2.530183 -0.559813 2.582607 C 2.375128 -0.430153 0.366250 H 2.200640 -1.471063 0.073431 C 2.729900 0.576171 -0.515545 H 2.790623 0.460956 -1.599596 C 3.531796 1.585333 0.271558 H 3.640009 2.582414 -0.171136 C 2.905693 1.473118 1.663768 H 1.878239 1.847630 1.713035 H 3.513544 1.950697 2.446787 C 5.497610 0.138188 -0.633459 C 4.881861 -1.535587 0.801798 O 5.441449 -1.220314 -0.414231 O 5.957983 0.590879 -1.630875 O 4.736195 -2.664543 1.147056 C -2.586575 0.554705 -1.546520 N -2.036993 -1.496110 -0.559317 C -1.550140 -0.282255 -0.782319 C -3.243646 -1.810310 -1.409305 C -3.807897 -0.397335 -1.570663 H -4.467800 -0.175002 -0.719854 H -4.400700 -0.286943 -2.488846 C -4.217712 -2.773821 -0.756859 H -4.733813 -2.338482 0.105788 H -3.707662 -3.695048 -0.437764 H -4.981478 -3.055354 -1.495896 C -2.798127 -2.407070 -2.748426 H -3.637202 -2.361039 -3.458131 H -2.513977 -3.460320 -2.638817 H -1.943721 -1.868849 -3.176874 C -2.142007 0.914431 -2.964521 H -2.959783 1.447330 -3.470785 H -1.890754 0.027752 -3.552406 H -1.250683 1.551963 -2.958156 C -2.884138 1.814543 -0.728931 C -2.874006 3.096227 -1.287803 H -2.621772 3.239198 -2.338120 C -3.177727 4.218616 -0.517541 H -3.156960 5.208218 -0.979744 C -3.488205 4.083278 0.831583 H -3.717317 4.963884 1.436074 C -3.488405 2.812829 1.406386 H -3.709959 2.685519 2.468699 C -3.191488 1.697156 0.632076 H -3.176975 0.716630 1.106378 C -1.367447 -2.372307 0.388171 C -1.801112 -2.345849 1.735866 C -0.999333 -2.957680 2.701409 H -1.310329 -2.917630 3.747164 C 0.194829 -3.576968 2.365782 H 0.830494 -4.009445 3.141738 C 0.557093 -3.681193 1.030991 H 1.462384 -4.228383 0.763346 C -0.224197 -3.122373 0.011765 C -3.125527 -1.762336 2.198349 H -3.579880 -1.245345 1.341624 C -4.062545 -2.899983 2.623662 H -4.142332 -3.688535 1.863432 H -5.072903 -2.512197 2.829144 H -3.695648 -3.372561 3.547949 C -3.017622 -0.749599 3.337592 H -4.018079 -0.357131 3.579011 H -2.353604 0.083021 3.075119 H -2.620808 -1.215845 4.252586 C 0.084379 -3.519999 -1.419141 H -0.351696 -2.767587 -2.087020 C 1.568627 -3.604018 -1.760435 H 2.078632 -2.643951 -1.612132 H 1.683597 -3.856232 -2.824967 H 2.090845 -4.383157 -1.184555 C -0.577053 -4.879602 -1.680908 H -0.080705 -5.667736 -1.092712 H -0.500283 -5.152007 -2.745276 H -1.639888 -4.888713 -1.396619 B-C-5 E= -2882.50710233 A.U. Ru 0.325608 -0.059906 -0.434446 Cl 0.074107 -0.761512 -2.739827 Cl 0.349401 0.277980 1.923595 C 1.375028 1.355453 -1.039941 C 1.860121 2.624922 -0.509773 C 2.520945 3.472278 -1.423757 C 3.011789 4.710262 -1.027455 C 2.867352 5.116627 0.299230 C 2.219898 4.286764 1.215694 C 1.708473 3.058235 0.819128 H 1.660060 1.236275 -2.101658 H 2.641001 3.143176 -2.459750 H 3.516256 5.355749 -1.750095 H 3.260222 6.084832 0.619597 H 2.099347 4.607800 2.252596 H 1.182890 2.414429 1.525847 C 4.002618 -2.705022 -0.383166 H 4.527346 -3.487489 -0.950265 C 4.754928 -1.371953 -0.296368 H 5.728610 -1.364341 -0.807340 C 3.784063 -0.360906 -0.987899 H 4.262952 0.578684 -1.289265 C 2.624393 -0.240920 -0.021459 H 2.714510 0.341525 0.898269 C 1.930696 -1.474772 -0.073705 H 1.513124 -1.928990 0.832465 C 2.667383 -2.319371 -1.097747 H 2.123775 -3.174271 -1.512098 C 3.213613 -1.272447 -2.076723 H 2.421376 -0.812135 -2.678032 H 3.992373 -1.678865 -2.739566 C 3.860119 -3.153085 1.051990 C 4.984479 -1.163064 1.183321 O 4.439542 -2.218759 1.878746 O 3.337615 -4.130544 1.482601 O 5.530850 -0.264995 1.737058 C -2.166150 1.700278 -1.239003 N -2.581099 -0.435873 -0.374789 C -1.599763 0.406922 -0.642976 C -3.886334 -0.052499 -1.031157 C -3.692702 1.464336 -1.105992 H -4.055049 1.921359 -0.173900 H -4.254385 1.913664 -1.936232 C -5.109318 -0.463200 -0.233258 H -5.204711 0.090655 0.707069 H -5.092221 -1.540548 -0.010892 H -6.007461 -0.261739 -0.834501 C -3.977928 -0.677233 -2.427047 H -4.778250 -0.174266 -2.989430 H -4.229082 -1.742893 -2.373627 H -3.038990 -0.574968 -2.985157 C -1.750301 1.903001 -2.696853 H -2.274550 2.779721 -3.103285 H -1.987998 1.034327 -3.317017 H -0.668024 2.060816 -2.780129 C -1.728795 2.886871 -0.374998 C -1.243196 4.078399 -0.922416 H -1.103052 4.176354 -1.998486 C -0.928870 5.165694 -0.107606 H -0.549988 6.084265 -0.561408 C -1.081851 5.079146 1.272687 H -0.829848 5.929981 1.909927 C -1.540211 3.888582 1.834316 H -1.642379 3.789660 2.917604 C -1.859238 2.810318 1.016481 H -2.197939 1.882916 1.476002 C -2.294905 -1.589812 0.465527 C -2.440621 -1.446234 1.866394 C -1.878136 -2.423486 2.690941 H -1.951434 -2.305961 3.773654 C -1.201384 -3.513738 2.165808 H -0.725072 -4.239376 2.828736 C -1.168217 -3.698461 0.790815 H -0.700750 -4.595143 0.381652 C -1.740052 -2.770717 -0.086838 C -3.256612 -0.351473 2.532200 H -3.515158 0.388097 1.761324 C -4.559040 -0.957463 3.071814 H -5.093516 -1.551174 2.318297 H -5.234071 -0.165536 3.433354 H -4.344775 -1.624239 3.921406 C -2.545786 0.391346 3.662086 H -3.201234 1.187407 4.048869 H -1.599157 0.831458 3.325918 H -2.319009 -0.280740 4.503750 C -1.918140 -3.163743 -1.538701 H -2.011056 -2.245495 -2.130971 C -0.759689 -3.952286 -2.136067 H 0.175328 -3.385229 -2.061512 H -0.948807 -4.129581 -3.205326 H -0.632911 -4.937334 -1.660678 C -3.212351 -3.979765 -1.651467 H -3.102372 -4.948364 -1.138319 H -3.456593 -4.181302 -2.706521 H -4.069947 -3.468462 -1.189381 B-C-6 E= -2882.50755245 A.U. Ru 0.301284 0.033792 -0.148318 Cl 0.359535 0.009096 -2.576666 Cl -0.058386 -0.266305 2.185617 C 1.428383 1.453777 0.289509 C 2.321067 2.368572 -0.418752 C 3.077072 3.249519 0.382046 C 3.951795 4.167181 -0.187564 C 4.083338 4.228256 -1.575258 C 3.337374 3.368376 -2.383531 C 2.466170 2.445831 -1.815783 H 1.404974 1.683682 1.369835 H 2.960300 3.205145 1.467890 H 4.530104 4.839150 0.450664 H 4.767079 4.950298 -2.028570 H 3.434519 3.419121 -3.470591 H 1.870261 1.778958 -2.442784 C 3.722992 -2.921745 -0.404800 H 4.288500 -3.527087 -1.127994 C 4.532137 -1.797446 0.251732 H 5.578240 -1.734158 -0.080953 C 3.763166 -0.501398 -0.167591 H 4.342659 0.421751 -0.050996 C 2.463739 -0.580982 0.600491 H 2.412260 -0.371975 1.671649 C 1.706844 -1.618231 0.007823 H 1.082947 -2.282888 0.617432 C 2.564518 -2.158774 -1.122973 H 2.050128 -2.747122 -1.889357 C 3.335272 -0.914602 -1.576578 H 2.684901 -0.188507 -2.073040 H 4.189295 -1.152857 -2.228164 C 3.298536 -3.803590 0.745193 C 4.511663 -2.128304 1.726361 O 3.784143 -3.279969 1.921634 O 2.643979 -4.795924 0.726702 O 5.009474 -1.541722 2.632179 C -1.846001 2.269143 -0.703512 N -2.604960 0.058199 -0.555140 C -1.509054 0.791098 -0.463337 C -3.753968 0.798556 -1.198066 C -3.390897 2.228237 -0.782166 H -3.822764 2.434552 0.207981 H -3.788735 2.977681 -1.480041 C -5.120141 0.358015 -0.706948 H -5.313152 0.646532 0.331684 H -5.239024 -0.731727 -0.800844 H -5.888879 0.831745 -1.334154 C -3.706724 0.609614 -2.718503 H -4.343046 1.370200 -3.194284 H -4.093443 -0.375168 -3.006753 H -2.688987 0.703822 -3.115908 C -1.239442 2.809622 -2.000215 H -1.580555 3.844842 -2.148025 H -1.538976 2.219593 -2.870632 H -0.145119 2.795964 -1.965920 C -1.348693 3.065743 0.505036 C -0.494603 4.166289 0.382096 H -0.162710 4.503317 -0.599183 C -0.032301 4.844106 1.510442 H 0.636539 5.698933 1.384491 C -0.407213 4.429276 2.785054 H -0.036285 4.954092 3.668589 C -1.256828 3.332256 2.922218 H -1.547385 2.977259 3.913392 C -1.721592 2.666470 1.794305 H -2.358526 1.792778 1.926643 C -2.581294 -1.310475 -0.058951 C -2.939502 -1.537662 1.292495 C -2.636653 -2.780178 1.853558 H -2.876358 -2.956061 2.903787 C -2.009888 -3.775453 1.119535 H -1.738873 -4.722096 1.592090 C -1.765401 -3.574938 -0.231490 H -1.338312 -4.384129 -0.825392 C -2.074307 -2.363213 -0.859653 C -3.727850 -0.558519 2.146279 H -3.778862 0.394909 1.601087 C -5.156487 -1.090351 2.323028 H -5.620954 -1.379534 1.371027 H -5.795143 -0.333792 2.806010 H -5.153661 -1.982093 2.968783 C -3.131950 -0.264696 3.521653 H -3.771414 0.458348 4.052105 H -2.114884 0.137477 3.443097 H -3.083150 -1.172447 4.142356 C -2.034165 -2.306117 -2.372576 H -1.930362 -1.255942 -2.671400 C -0.869541 -3.060906 -3.002417 H 0.087284 -2.704560 -2.603279 H -0.858014 -2.883735 -4.088105 H -0.945886 -4.148639 -2.849850 C -3.360603 -2.860298 -2.907213 H -3.439900 -3.938296 -2.694923 H -3.430051 -2.723231 -3.998001 H -4.232466 -2.377233 -2.441649 B-C-7 E= -2882.50492165 A.U. Ru -0.322331 0.117034 -0.025643 Cl -0.867513 -0.181211 2.312662 Cl 0.459558 0.115024 -2.274826 C -1.305917 1.648095 -0.425867 C -4.504082 -1.328446 -1.340032 H -5.349571 -1.198510 -2.030987 C -3.592029 -2.518027 -1.668258 H -3.892636 -3.091561 -2.556960 C -2.197696 -1.849757 -1.893299 H -1.464446 -2.477420 -2.410819 C -1.809139 -1.363219 -0.510885 H -1.541016 -2.080700 0.271695 C -2.630348 -0.245972 -0.238339 H -2.963688 0.011168 0.769775 C -3.546125 -0.094304 -1.434556 H -4.066103 0.866569 -1.530454 C -2.658736 -0.562292 -2.589464 H -1.821545 0.109036 -2.810676 H -3.229432 -0.760603 -3.509236 C -5.047143 -1.637700 0.036285 C -3.682842 -3.410161 -0.453157 O -4.525764 -2.836664 0.469621 O -5.795967 -1.004252 0.706921 O -3.133430 -4.443214 -0.238316 C -2.065168 2.674578 0.284940 C -2.458965 3.791333 -0.480739 C -2.408814 2.645409 1.649416 C -3.152900 4.849031 0.095555 H -2.194107 3.823329 -1.540674 C -3.113919 3.698440 2.219294 H -2.109154 1.783443 2.249543 C -3.482815 4.803993 1.449948 H -3.441741 5.708825 -0.513381 H -3.378344 3.657349 3.278446 H -4.032856 5.630216 1.907106 H -1.257918 1.875891 -1.505489 C 1.980307 1.922537 1.136155 N 2.442031 -0.349615 0.807935 C 1.498453 0.558469 0.635241 C 3.531623 0.111705 1.748393 C 3.454652 1.622618 1.501470 H 4.113613 1.886509 0.662138 H 3.786030 2.200813 2.374832 C 4.893297 -0.482808 1.440723 H 5.320917 -0.108228 0.504230 H 4.839813 -1.580505 1.390359 H 5.585703 -0.220389 2.253379 C 3.162016 -0.247725 3.191391 H 3.802220 0.326957 3.876685 H 3.330878 -1.311803 3.392841 H 2.113066 -0.022396 3.419649 C 1.192064 2.409656 2.352835 H 1.609704 3.370088 2.689059 H 1.241922 1.698123 3.182086 H 0.132230 2.544684 2.113994 C 1.857671 2.907509 -0.030951 C 1.069368 4.060182 0.040373 H 0.522037 4.301748 0.950738 C 0.953351 4.918183 -1.053287 H 0.329329 5.811077 -0.967318 C 1.617207 4.637215 -2.243900 H 1.520664 5.306327 -3.102186 C 2.402690 3.488971 -2.330330 H 2.917152 3.239651 -3.261076 C 2.519783 2.641060 -1.235394 H 3.120039 1.737212 -1.334872 C 2.307176 -1.633879 0.134534 C 2.876893 -1.770022 -1.154308 C 2.497573 -2.867261 -1.930918 H 2.908293 -2.967664 -2.937437 C 1.588147 -3.804394 -1.465575 H 1.269293 -4.629707 -2.106474 C 1.120193 -3.714310 -0.162289 H 0.459936 -4.491481 0.225391 C 1.496601 -2.661751 0.680052 C 3.954154 -0.855829 -1.711292 H 4.043275 0.002705 -1.031490 C 5.292990 -1.605511 -1.717043 H 5.520143 -2.072968 -0.749578 H 6.118250 -0.922872 -1.974900 H 5.278207 -2.406756 -2.472122 C 3.681081 -0.304620 -3.109129 H 4.509381 0.354814 -3.413217 H 2.739375 0.256216 -3.141330 H 3.618684 -1.112201 -3.854724 C 1.196062 -2.784878 2.160439 H 1.174370 -1.775994 2.590671 C -0.139358 -3.439293 2.497726 H -0.985149 -2.907381 2.045176 H -0.295099 -3.410364 3.586246 H -0.177794 -4.496149 2.192528 C 2.332158 -3.593966 2.801050 H 2.303254 -4.637548 2.449645 H 2.235002 -3.603018 3.898174 H 3.325618 -3.197679 2.543876 B-C-8 E= -2882.50876078 A.U. Ru 0.353801 0.034328 -0.296211 Cl 0.631995 -0.857111 -2.524487 Cl -0.154340 0.494356 1.985829 C 1.312370 1.525472 -0.887724 C 1.705842 2.799887 -0.292318 C 2.561831 3.618894 -1.057764 C 2.979784 4.857378 -0.586052 C 2.541449 5.304797 0.661105 C 1.683809 4.511332 1.423781 C 1.264652 3.272116 0.955505 H 1.608824 1.470732 -1.950526 H 2.898369 3.265169 -2.036417 H 3.645908 5.476770 -1.191021 H 2.864085 6.279577 1.035634 H 1.324008 4.868817 2.391302 H 0.572842 2.657718 1.534148 C 4.787822 -0.732002 0.688124 H 5.698377 -0.338541 1.162536 C 4.039370 -1.781381 1.520117 H 4.505463 -2.011819 2.489045 C 2.631756 -1.138073 1.729609 H 2.036457 -1.583120 2.533566 C 2.009306 -1.161379 0.345733 H 1.715663 -2.113199 -0.108939 C 2.691775 -0.166160 -0.406462 H 2.883457 -0.299426 -1.474279 C 3.740014 0.416431 0.519111 H 4.172504 1.378193 0.219114 C 3.054558 0.328637 1.882051 H 2.197057 0.999458 1.989134 H 3.751559 0.486466 2.718707 C 5.175621 -1.459578 -0.578321 C 4.051933 -3.022986 0.660960 O 4.711097 -2.753796 -0.516926 O 5.772217 -1.054094 -1.522854 O 3.578025 -4.091782 0.878866 C -2.155898 1.360202 -1.611963 N -2.467212 -0.726701 -0.587665 C -1.554756 0.206996 -0.793793 C -3.671572 -0.576831 -1.487535 C -3.645878 0.940608 -1.688988 H -4.210501 1.421795 -0.877508 H -4.109590 1.241001 -2.638437 C -4.962584 -1.078189 -0.867821 H -5.301794 -0.457413 -0.031292 H -4.854871 -2.116058 -0.519107 H -5.749881 -1.065210 -1.635114 C -3.439011 -1.331950 -2.800188 H -4.174026 -0.991174 -3.544039 H -3.576492 -2.411343 -2.667490 H -2.431220 -1.166114 -3.200191 C -1.548502 1.489917 -3.009291 H -2.075432 2.286907 -3.553674 H -1.636919 0.562134 -3.581039 H -0.480347 1.731837 -2.964823 C -1.980272 2.656457 -0.813959 C -1.415243 3.810264 -1.365992 H -1.053420 3.811719 -2.393592 C -1.297199 4.980891 -0.617205 H -0.848348 5.866252 -1.073280 C -1.728614 5.017653 0.704874 H -1.627385 5.932687 1.293004 C -2.276332 3.869215 1.274890 H -2.602309 3.869745 2.317702 C -2.401029 2.707979 0.520484 H -2.815688 1.816528 0.990077 C -2.206623 -1.766554 0.396126 C -2.643140 -1.549002 1.724467 C -2.151252 -2.388617 2.726271 H -2.461035 -2.215285 3.758697 C -1.253050 -3.406080 2.443427 H -0.844672 -4.021047 3.248671 C -0.907652 -3.665441 1.124935 H -0.251688 -4.506808 0.896735 C -1.401702 -2.887377 0.071620 C -3.679178 -0.513011 2.127178 H -3.876129 0.118592 1.249534 C -4.983410 -1.224116 2.509479 H -5.309676 -1.944291 1.747349 H -5.792735 -0.493376 2.665833 H -4.853550 -1.780830 3.450496 C -3.257291 0.410752 3.268826 H -4.060315 1.137033 3.471399 H -2.332171 0.950050 3.031083 H -3.086367 -0.152935 4.198871 C -1.219346 -3.399401 -1.343617 H -1.307038 -2.549148 -2.030805 C 0.126531 -4.058854 -1.624945 H 0.965898 -3.379894 -1.432547 H 0.182803 -4.334208 -2.688307 H 0.271810 -4.981086 -1.042087 C -2.344097 -4.405035 -1.625584 H -2.205990 -5.313390 -1.017991 H -2.344319 -4.703423 -2.685804 H -3.337513 -4.002532 -1.377798 C5 E= -2882.52865003 A.U. Ru 0.385414 0.046056 -0.446562 Cl -0.278900 -0.241889 -2.770608 H 2.237049 -0.131707 -2.203117 H 3.262234 1.773967 -2.812839 H 4.998500 3.507856 -2.443645 H 6.053786 3.750574 -0.194857 H 5.326866 2.265714 1.670601 H 3.559648 0.586275 1.315000 Cl 0.946630 0.489654 1.798727 C 2.275100 0.031586 -1.117351 C 3.295849 1.046932 -0.781684 C 3.712910 1.892972 -1.823220 C 4.688695 2.863598 -1.617249 C 5.278956 2.998186 -0.361272 C 4.874135 2.163897 0.681632 C 3.889795 1.202938 0.479388 C 1.376021 -4.208310 -0.149860 H 1.158232 -5.188455 -0.598588 C 2.833278 -3.752014 -0.294035 H 3.490984 -4.497627 -0.764741 C 2.745517 -2.489023 -1.187667 H 3.688784 -2.247183 -1.693872 C 2.216826 -1.313967 -0.338274 H 2.737528 -1.176373 0.617099 C 0.725364 -1.840287 -0.048123 H 0.525157 -1.978658 1.024956 C 0.592096 -3.094197 -0.897042 H -0.440835 -3.369986 -1.128846 C 1.551068 -2.862055 -2.068626 H 1.216875 -2.056542 -2.733733 H 1.731770 -3.773216 -2.659409 C 1.154582 -4.305550 1.339608 C 3.304200 -3.546416 1.127487 O 2.292018 -3.893852 1.994837 O 0.191045 -4.670266 1.934360 O 4.355054 -3.155039 1.520304 C -1.095655 2.719386 -0.912010 N -2.429495 0.880028 -0.311715 C -1.185258 1.236304 -0.544295 C -3.429052 1.914592 -0.782890 C -2.560037 3.176532 -0.711987 H -2.682888 3.651748 0.269422 H -2.854931 3.914871 -1.469516 C -4.659844 1.987120 0.099815 H -4.429668 2.341272 1.111035 H -5.152615 1.006382 0.172705 H -5.377243 2.689181 -0.348966 C -3.862192 1.631510 -2.223892 H -4.360487 2.527642 -2.621653 H -4.578792 0.804585 -2.277607 H -3.006725 1.391986 -2.868865 C -0.641001 2.955327 -2.355779 H -0.559446 4.039107 -2.524807 H -1.355589 2.537978 -3.072837 H 0.324375 2.482014 -2.567645 C -0.130088 3.372954 0.087806 C 1.148674 3.788066 -0.297276 H 1.478146 3.686091 -1.329720 C 2.036837 4.331508 0.628638 H 3.031648 4.633802 0.296531 C 1.666257 4.469365 1.961986 H 2.366521 4.886162 2.689421 C 0.396780 4.059163 2.361685 H 0.093406 4.142958 3.407634 C -0.485754 3.517641 1.434301 H -1.460610 3.178456 1.784993 C -2.676820 -0.401683 0.335360 C -2.603218 -0.447985 1.750126 C -2.512511 -1.699720 2.363803 H -2.408301 -1.749645 3.449183 C -2.556689 -2.872871 1.625401 H -2.437911 -3.839870 2.116913 C -2.779822 -2.806711 0.256617 H -2.895409 -3.732711 -0.309097 C -2.851689 -1.586250 -0.420205 C -2.786965 0.766382 2.642156 H -2.698918 1.658705 2.007220 C -4.207380 0.724705 3.223859 H -4.975520 0.560169 2.456268 H -4.437503 1.664097 3.751393 H -4.293327 -0.095971 3.952809 C -1.781946 0.908416 3.779947 H -2.000483 1.824957 4.350523 H -0.753977 0.957769 3.402706 H -1.850404 0.066554 4.486207 C -3.259560 -1.589864 -1.879320 H -2.928365 -0.642500 -2.319174 C -2.634330 -2.692279 -2.726356 H -1.541983 -2.596919 -2.745735 H -2.987302 -2.598753 -3.764701 H -2.913835 -3.700075 -2.381775 C -4.788498 -1.687965 -1.948561 H -5.126187 -2.675625 -1.596439 H -5.143273 -1.559255 -2.983479 H -5.284861 -0.936823 -1.316105 C6 E= -2882.52075551 A.U. Ru -0.365942 0.222148 0.102572 Cl -0.306713 0.184004 2.541234 Cl -0.079787 0.178265 -2.244823 C -2.171709 0.916963 -0.335742 C -2.576796 -3.533196 0.273340 H -2.837040 -4.355689 0.955378 C -3.776064 -2.709444 -0.215176 H -4.747830 -3.074788 0.147726 C -3.506510 -1.286977 0.345107 H -4.403336 -0.658121 0.407792 C -2.381711 -0.655075 -0.488200 H -2.491978 -0.769997 -1.575781 C -1.146744 -1.567988 -0.065637 H -0.664843 -2.069846 -0.916464 C -1.706837 -2.480105 1.013782 H -0.949304 -2.921128 1.669300 C -2.821964 -1.653677 1.662146 H -2.437107 -0.795729 2.219610 H -3.468712 -2.252727 2.321588 C -1.979532 -4.119482 -0.981748 C -3.748049 -2.864102 -1.718249 O -2.692781 -3.678462 -2.071405 O -1.045306 -4.847132 -1.098965 O -4.474073 -2.397608 -2.534862 C -3.100688 1.741955 0.481699 C -4.010096 2.537559 -0.238571 C -3.134956 1.807841 1.882015 C -4.937070 3.346853 0.411688 H -3.985917 2.510504 -1.331385 C -4.059117 2.621953 2.532649 H -2.396653 1.250663 2.459768 C -4.966555 3.390271 1.804798 H -5.636437 3.949205 -0.173139 H -4.060344 2.662247 3.624736 H -5.687624 4.028797 2.320802 H -2.131463 1.324969 -1.353569 C 1.542320 2.569043 0.622212 N 2.534541 0.438193 0.589522 C 1.383848 1.057169 0.462683 C 3.603023 1.331392 1.180851 C 3.079826 2.701322 0.722560 H 3.515426 2.943143 -0.255088 H 3.369856 3.501512 1.416681 C 4.994515 1.020968 0.664161 H 5.111827 1.249379 -0.401110 H 5.248695 -0.036387 0.828047 H 5.721827 1.628949 1.221181 C 3.605533 1.212814 2.707574 H 4.173263 2.055872 3.127665 H 4.093246 0.287792 3.036622 H 2.589386 1.231446 3.121880 C 0.865954 3.127825 1.879551 H 0.966079 4.223313 1.870326 H 1.333412 2.738772 2.789784 H -0.194916 2.860068 1.935484 C 0.939693 3.191291 -0.646746 C -0.331717 3.778106 -0.626462 H -0.895005 3.848736 0.303334 C -0.915099 4.265994 -1.793994 H -1.909954 4.715109 -1.745214 C -0.240537 4.177591 -3.008376 H -0.699831 4.554949 -3.924788 C 1.022040 3.591424 -3.044334 H 1.557241 3.493779 -3.991374 C 1.599358 3.101537 -1.877847 H 2.571896 2.613205 -1.947956 C 2.607302 -0.951509 0.155313 C 2.859779 -1.198652 -1.215764 C 2.560206 -2.467931 -1.716854 H 2.704132 -2.662447 -2.781096 C 2.066461 -3.471730 -0.896311 H 1.778035 -4.437657 -1.315152 C 1.970176 -3.251273 0.472138 H 1.658928 -4.069687 1.122649 C 2.257910 -2.004854 1.034502 C 3.582829 -0.217073 -2.121856 H 3.567643 0.764494 -1.627152 C 5.042104 -0.679845 -2.247024 H 5.503177 -0.897398 -1.274327 H 5.650650 0.083017 -2.758393 H 5.093200 -1.602844 -2.845344 C 3.000627 -0.028937 -3.519258 H 3.634398 0.671535 -4.085925 H 1.978492 0.363350 -3.479415 H 2.982775 -0.974150 -4.083074 C 2.360818 -1.876469 2.540358 H 2.179203 -0.826612 2.798737 C 1.357150 -2.698147 3.339064 H 0.329751 -2.387546 3.113612 H 1.519301 -2.528810 4.414352 H 1.463391 -3.780000 3.163943 C 3.787849 -2.264237 2.949080 H 3.960425 -3.337076 2.768597 H 3.955408 -2.069579 4.020344 H 4.549248 -1.716444 2.374116 C7 E= -2882.52822164 A.U. Ru -0.336601 0.384388 -0.087743 Cl -1.053623 0.111833 2.193508 Cl 0.555664 0.690345 -2.266682 C -1.768930 1.694528 -0.612909 C -4.302794 -1.148958 -1.568600 H -5.134737 -1.156976 -2.288360 C -3.331781 -2.327763 -1.727561 H -3.533730 -2.972736 -2.594907 C -1.962287 -1.614897 -1.896716 H -1.157446 -2.264401 -2.259577 C -1.669242 -0.958836 -0.553367 H -1.853349 -1.589712 0.325459 C -2.578053 0.371243 -0.532859 H -3.157552 0.385414 0.398554 C -3.421646 0.107643 -1.798816 H -3.995223 0.990240 -2.109623 C -2.407339 -0.455835 -2.795354 H -1.587524 0.229711 -3.036385 H -2.881064 -0.801417 -3.727049 C -4.885630 -1.331044 -0.185498 C -3.511495 -3.140697 -0.470795 O -4.396873 -2.497623 0.363121 O -5.643166 -0.634214 0.407963 O -3.006577 -4.173852 -0.164510 C -2.124475 2.866293 0.213514 C -1.784988 4.127166 -0.306423 C -2.764973 2.810976 1.461357 C -2.053574 5.294186 0.401911 H -1.292611 4.179506 -1.280756 C -3.039655 3.979049 2.164833 H -3.021234 1.846690 1.900107 C -2.680827 5.223666 1.644962 H -1.777632 6.263083 -0.021655 H -3.537412 3.914829 3.135198 H -2.896381 6.136296 2.205733 H -1.573107 1.994086 -1.651118 C 2.156345 1.639980 1.179690 N 2.196550 -0.696107 0.885540 C 1.476490 0.378205 0.641438 C 3.287915 -0.433034 1.901868 C 3.507324 1.067126 1.670667 H 4.281592 1.207366 0.905272 H 3.850722 1.575189 2.581662 C 4.532779 -1.264715 1.660102 H 5.048418 -0.990964 0.732902 H 4.290589 -2.337413 1.627335 H 5.231606 -1.105858 2.493924 C 2.774733 -0.708053 3.318292 H 3.468695 -0.251490 4.039127 H 2.735905 -1.782052 3.530886 H 1.773203 -0.290641 3.482752 C 1.375878 2.281314 2.333379 H 1.906774 3.189534 2.653875 H 1.290877 1.602149 3.187294 H 0.350379 2.544032 2.046433 C 2.322140 2.624641 0.014030 C 1.596198 3.818047 -0.043778 H 0.900829 4.083030 0.751000 C 1.735043 4.690618 -1.122273 H 1.157449 5.618281 -1.136327 C 2.598457 4.386125 -2.169828 H 2.704712 5.068933 -3.015913 C 3.320415 3.195463 -2.130472 H 3.988304 2.927607 -2.952205 C 3.179617 2.329420 -1.052338 H 3.737021 1.392656 -1.062714 C 1.879803 -1.945912 0.205762 C 2.456154 -2.158280 -1.070299 C 1.961363 -3.206135 -1.850716 H 2.381515 -3.366421 -2.845648 C 0.951058 -4.036764 -1.388731 H 0.554818 -4.831494 -2.025397 C 0.471479 -3.879699 -0.095729 H -0.292611 -4.562361 0.277816 C 0.937990 -2.859135 0.739303 C 3.669475 -1.407801 -1.590528 H 3.856419 -0.568242 -0.907036 C 4.886011 -2.342611 -1.552174 H 5.007449 -2.840012 -0.580453 H 5.809727 -1.785368 -1.775490 H 4.783996 -3.132272 -2.312619 C 3.519773 -0.829801 -2.995053 H 4.445389 -0.303705 -3.278136 H 2.678163 -0.128973 -3.050881 H 3.359575 -1.623684 -3.741109 C 0.538837 -2.891603 2.200730 H 0.679237 -1.885497 2.613198 C -0.910823 -3.277288 2.474920 H -1.614634 -2.563425 2.031500 H -1.088924 -3.261791 3.560612 H -1.158810 -4.286881 2.116616 C 1.470068 -3.878271 2.918276 H 1.258943 -4.908661 2.591136 H 1.321354 -3.833294 4.008740 H 2.532147 -3.686062 2.704220 C8 E= -2882.52202646 A.U. Ru 0.411534 0.143629 -0.325785 Cl 0.309493 -0.856767 -2.528734 H 2.365813 0.478096 -1.930059 H 3.533287 2.185631 -2.463756 H 4.927472 4.169190 -1.968947 H 5.341893 4.840174 0.400925 H 4.319924 3.511768 2.246110 H 2.882260 1.583975 1.745978 Cl 0.306268 1.255222 1.759289 C 2.304485 0.563415 -0.838607 C 3.122047 1.716354 -0.397336 C 3.703354 2.481660 -1.424783 C 4.490133 3.595682 -1.148282 C 4.723219 3.968497 0.174376 C 4.155342 3.220760 1.205980 C 3.361387 2.113273 0.927468 C 3.649636 -2.708316 0.968759 H 4.535682 -2.916540 1.585955 C 2.344612 -3.287866 1.535783 H 2.456320 -3.793989 2.505672 C 1.444685 -2.030549 1.693053 H 0.570401 -2.181485 2.336345 C 1.104281 -1.580392 0.278721 H 0.743906 -2.374343 -0.385339 C 2.448067 -0.899807 -0.259220 H 2.699194 -1.459638 -1.171029 C 3.394348 -1.174905 0.920663 H 4.314271 -0.577526 0.891350 C 2.507488 -1.037521 2.162548 H 2.082787 -0.041910 2.317243 H 3.019233 -1.365937 3.080314 C 3.826228 -3.414346 -0.355478 C 1.902790 -4.305108 0.514232 O 2.787520 -4.303197 -0.538732 O 4.684367 -3.286240 -1.167128 O 0.958059 -5.028674 0.533452 C -1.595091 2.118606 -1.562227 N -2.511738 0.187236 -0.583503 C -1.374031 0.811666 -0.795824 C -3.631296 0.732900 -1.445529 C -3.136885 2.172258 -1.642034 H -3.549412 2.807830 -0.849084 H -3.473804 2.589684 -2.600253 C -4.988029 0.656066 -0.773755 H -5.061315 1.313814 0.099249 H -5.217774 -0.373246 -0.461039 H -5.757816 0.965279 -1.495338 C -3.690949 -0.019489 -2.777750 H -4.311728 0.556156 -3.479782 H -4.151319 -1.006940 -2.662391 H -2.695200 -0.155061 -3.219462 C -0.983929 2.117622 -2.968430 H -1.101301 3.122118 -3.400866 H -1.484199 1.391344 -3.617501 H 0.076473 1.843894 -2.965247 C -0.973016 3.220571 -0.690761 C 0.315604 3.696260 -0.960469 H 0.864088 3.341001 -1.831660 C 0.937902 4.612810 -0.117284 H 1.953176 4.944011 -0.345915 C 0.279338 5.083180 1.014479 H 0.769227 5.796069 1.681551 C -1.005253 4.625376 1.293862 H -1.531915 4.972477 2.185788 C -1.618356 3.700752 0.453776 H -2.609228 3.335556 0.725722 C -2.562904 -0.898935 0.385391 C -2.800306 -0.560091 1.739884 C -2.589323 -1.544132 2.709572 H -2.748571 -1.292070 3.759911 C -2.180793 -2.823973 2.364338 H -1.993004 -3.570668 3.139796 C -2.047607 -3.165900 1.025418 H -1.764164 -4.184620 0.758181 C -2.260793 -2.230217 0.008293 C -3.404367 0.757618 2.193434 H -3.383946 1.444534 1.335647 C -4.865667 0.517618 2.598710 H -5.429705 -0.048026 1.845351 H -5.381509 1.475297 2.773271 H -4.909792 -0.056698 3.537140 C -2.675727 1.445396 3.344544 H -3.187027 2.389358 3.591090 H -1.633748 1.662151 3.083358 H -2.686189 0.825940 4.254964 C -2.323481 -2.724399 -1.422687 H -2.148792 -1.867580 -2.084570 C -1.291960 -3.782744 -1.797430 H -0.267260 -3.403382 -1.710285 H -1.433767 -4.067034 -2.850942 H -1.381325 -4.699316 -1.196429 C -3.733330 -3.282409 -1.661347 H -3.880349 -4.207317 -1.081511 H -3.883418 -3.523649 -2.725530 H -4.521794 -2.581005 -1.349379 C-D-5 E= -2882.51746085 A.U. Ru -0.554054 0.199378 -0.485745 Cl 0.105779 -0.091762 -2.809047 H -1.949791 1.370440 -2.401792 H -3.406498 -0.319578 -2.971925 H -5.617295 -1.424413 -2.699546 H -6.945109 -1.046007 -0.621894 H -6.034156 0.423506 1.172481 H -3.833733 1.499439 0.909798 Cl -1.454580 0.167432 1.711196 C -2.167922 1.312052 -1.328734 C -3.465856 0.665182 -1.053937 C -3.987735 -0.167324 -2.057888 C -5.226590 -0.784126 -1.905058 C -5.967930 -0.572272 -0.744120 C -5.458475 0.253922 0.259785 C -4.220486 0.866782 0.111303 C 1.095674 4.095041 -0.010056 H 1.862557 4.779605 -0.399982 C -0.344205 4.566943 -0.234422 H -0.411255 5.579949 -0.658233 C -0.957388 3.546278 -1.227936 H -1.737374 4.006581 -1.851286 C -1.536698 2.321316 -0.529346 H -1.965405 2.472187 0.466603 C 0.409981 1.702451 0.005930 H 0.465112 1.808077 1.105162 C 1.146369 2.752139 -0.781893 H 2.170374 2.414875 -0.992776 C 0.291463 3.109609 -1.998383 H 0.124070 2.252369 -2.662717 H 0.727625 3.939213 -2.576295 C 1.243543 4.023881 1.490872 C -0.940456 4.618657 1.154448 O 0.034898 4.320804 2.078218 O 2.206558 3.769862 2.140534 O -2.054685 4.871474 1.480865 C -0.418892 -2.892467 -0.545764 N 1.649385 -1.836889 -0.215432 C 0.365110 -1.581101 -0.366644 C 2.013730 -3.283909 -0.489833 C 0.659815 -3.963752 -0.281557 H 0.587957 -4.336085 0.747464 H 0.534981 -4.829158 -0.946012 C 3.081305 -3.795625 0.458811 H 2.730336 -3.820610 1.496821 H 3.991228 -3.179331 0.407725 H 3.351485 -4.821692 0.170059 C 2.490123 -3.473524 -1.930518 H 2.515465 -4.551776 -2.144904 H 3.500999 -3.084655 -2.084405 H 1.817114 -2.994349 -2.652716 C -0.987802 -3.029192 -1.962840 H -1.545003 -3.974984 -2.030391 H -0.191732 -3.028204 -2.714829 H -1.656678 -2.200634 -2.224029 C -1.536936 -2.945439 0.504730 C -2.883092 -2.801617 0.155617 H -3.176284 -2.651792 -0.882109 C -3.884087 -2.836254 1.124904 H -4.924774 -2.719618 0.817559 C -3.561393 -3.006789 2.466584 H -4.346344 -3.026086 3.226061 C -2.224591 -3.143637 2.831711 H -1.948535 -3.260848 3.882039 C -1.230726 -3.112971 1.860936 H -0.192464 -3.200887 2.183309 C 2.606496 -0.821329 0.197646 C 2.717168 -0.546538 1.584776 C 3.508598 0.530896 1.991059 H 3.562832 0.775315 3.053054 C 4.227144 1.289281 1.081251 H 4.824817 2.136705 1.421955 C 4.181997 0.949542 -0.261384 H 4.781156 1.517480 -0.975940 C 3.377682 -0.092247 -0.739410 C 2.105266 -1.392249 2.686802 H 1.460307 -2.144949 2.213846 C 3.214920 -2.114813 3.462676 H 3.927898 -2.632919 2.807477 H 2.780521 -2.852359 4.155831 H 3.790845 -1.396603 4.066570 C 1.245778 -0.595334 3.664946 H 0.810195 -1.274781 4.414507 H 0.418493 -0.084093 3.157146 H 1.845895 0.149350 4.210534 C 3.473985 -0.394731 -2.223170 H 2.653424 -1.071362 -2.486270 C 3.314257 0.833002 -3.118042 H 2.337216 1.306491 -2.969076 H 3.366178 0.526372 -4.173949 H 4.111821 1.574893 -2.955567 C 4.823650 -1.061369 -2.516663 H 5.644047 -0.333713 -2.412153 H 4.852587 -1.450860 -3.546471 H 5.046278 -1.888629 -1.826538 C-D-6 E= -2882.51551915 A.U. Ru -0.622364 0.279602 0.039513 Cl -1.189278 0.721512 2.339630 Cl -0.300372 0.351251 -2.334234 C -2.633733 -0.435752 -0.476582 C 0.053880 -3.930854 0.506622 H 0.376419 -4.676185 1.247718 C -1.409493 -4.076644 0.071440 H -1.916151 -4.946987 0.513412 C -2.095096 -2.774543 0.556434 H -3.174407 -2.898286 0.723882 C -1.840563 -1.641374 -0.430540 H -1.550114 -1.926581 -1.449720 C 0.090323 -1.444967 0.089259 H 0.675952 -1.702114 -0.808707 C 0.098626 -2.518650 1.152092 H 0.969155 -2.378491 1.810167 C -1.271774 -2.503955 1.823485 H -1.482206 -1.541818 2.302744 H -1.383550 -3.314672 2.560448 C 0.848254 -4.163021 -0.754963 C -1.338690 -4.293356 -1.422355 O -0.016659 -4.317691 -1.813454 O 2.026411 -4.240552 -0.897819 O -2.222269 -4.429230 -2.204026 C -3.878788 -0.193479 0.275738 C -4.944412 0.353196 -0.463061 C -4.112419 -0.511979 1.623050 C -6.189797 0.575272 0.113976 H -4.782945 0.596944 -1.516092 C -5.358494 -0.286676 2.201712 H -3.305588 -0.895037 2.240736 C -6.401808 0.257252 1.454919 H -6.999478 0.995473 -0.487426 H -5.510255 -0.532050 3.255457 H -7.376633 0.433028 1.915898 H -2.681131 -0.019401 -1.488381 C 0.530625 3.095737 0.013671 N 2.156156 1.425949 0.070467 C 0.847881 1.606155 0.110606 C 2.941689 2.701357 -0.158462 C 1.820190 3.650544 -0.593024 H 1.767159 3.615679 -1.688144 H 2.014325 4.690483 -0.295275 C 3.970572 2.560728 -1.266444 H 3.516335 2.256607 -2.216054 H 4.755862 1.843959 -0.993609 H 4.449027 3.540036 -1.415868 C 3.694636 3.132447 1.095784 H 4.175523 4.102563 0.905284 H 4.487218 2.407799 1.325010 H 3.058271 3.236760 1.980000 C 0.311445 3.667705 1.429724 H 0.007960 4.720747 1.335608 H 1.228154 3.625199 2.028696 H -0.459028 3.113304 1.978417 C -0.740257 3.316977 -0.806873 C -1.977869 2.970211 -0.243724 H -2.032658 2.577075 0.774995 C -3.164179 3.144277 -0.955858 H -4.110817 2.877039 -0.483247 C -3.138943 3.660824 -2.247295 H -4.066731 3.798605 -2.807520 C -1.915563 4.008822 -2.815376 H -1.877723 4.414794 -3.828992 C -0.731707 3.842103 -2.101363 H 0.205096 4.123070 -2.581822 C 2.827548 0.167794 0.335104 C 3.278585 -0.662416 -0.725852 C 3.951433 -1.842964 -0.392609 H 4.284216 -2.500670 -1.196311 C 4.183957 -2.214693 0.920867 H 4.707996 -3.146597 1.143368 C 3.726142 -1.400872 1.944220 H 3.898447 -1.694999 2.981626 C 3.037592 -0.210311 1.687004 C 3.106725 -0.402362 -2.217238 H 2.497051 0.502558 -2.346120 C 4.465527 -0.228748 -2.910371 H 5.132031 0.477847 -2.401199 H 4.320629 0.121413 -3.944142 H 4.994644 -1.192894 -2.965746 C 2.368902 -1.536437 -2.934311 H 2.311413 -1.308335 -4.009422 H 1.335128 -1.643437 -2.589674 H 2.884024 -2.500995 -2.819945 C 2.560591 0.562659 2.908132 H 1.966488 1.422579 2.570305 C 1.644959 -0.289731 3.788007 H 0.764198 -0.631155 3.234195 H 1.275119 0.308778 4.634028 H 2.181873 -1.157446 4.202247 C 3.731875 1.061803 3.760868 H 4.255582 0.216414 4.233804 H 3.362398 1.710404 4.570269 H 4.476617 1.625219 3.185434 C-D-7 E= -2882.51912089 A.U. Ru 0.206903 0.684297 -0.196916 Cl -0.478331 1.115766 2.071535 Cl 1.221098 0.288651 -2.323524 C 0.368141 2.734689 -0.771937 C -3.425796 2.649234 -1.629423 H -4.000490 3.289951 -2.315140 C -3.720324 1.155074 -1.808989 H -4.325563 0.915813 -2.694701 C -2.301023 0.547282 -1.973773 H -2.299499 -0.473014 -2.386049 C -1.590556 0.571105 -0.642138 H -2.241996 0.463996 0.241932 C -1.055257 2.595585 -0.667932 H -1.489452 2.907303 0.287450 C -1.909364 2.807088 -1.913420 H -1.677341 3.790139 -2.347326 C -1.672684 1.627177 -2.858877 H -0.615346 1.430072 -3.073553 H -2.220993 1.746322 -3.806314 C -3.903021 2.955053 -0.227912 C -4.515785 0.779917 -0.583576 O -4.537196 1.846708 0.286256 O -3.795853 3.959208 0.398486 O -5.082958 -0.234960 -0.333222 C 1.247130 3.422214 0.193812 C 0.802141 4.017887 1.384274 C 2.614151 3.485973 -0.122221 C 1.705118 4.640213 2.237587 H -0.253930 3.984424 1.651690 C 3.516293 4.109469 0.735554 H 2.964661 3.023675 -1.048531 C 3.065071 4.684024 1.922197 H 1.343099 5.096944 3.161461 H 4.576602 4.147529 0.473399 H 3.768979 5.174924 2.598441 H 0.766736 2.734579 -1.793088 C 2.537058 -0.866267 1.102093 N 0.532047 -2.073550 0.891557 C 1.094268 -0.923615 0.564783 C 1.347846 -2.880726 1.881777 C 2.740845 -2.306937 1.619469 H 3.246308 -2.911240 0.854538 H 3.370129 -2.327689 2.519463 C 1.267120 -4.372982 1.616788 H 1.719862 -4.648211 0.657413 H 0.225048 -4.725117 1.629726 H 1.811933 -4.904090 2.410661 C 0.904624 -2.605134 3.320525 H 1.680929 -2.984086 4.001184 H -0.028852 -3.121514 3.565237 H 0.767202 -1.533926 3.511887 C 2.651839 0.160537 2.236673 H 3.673690 0.132373 2.641902 H 1.944638 -0.048254 3.044578 H 2.433854 1.181362 1.895342 C 3.529814 -0.550573 -0.022428 C 4.341115 0.586491 0.000958 H 4.273939 1.294962 0.824676 C 5.246257 0.847104 -1.028238 H 5.868439 1.744573 -0.980282 C 5.359852 -0.025693 -2.105085 H 6.066246 0.180193 -2.912572 C 4.558081 -1.164858 -2.142252 H 4.619845 -1.855243 -2.986448 C 3.658530 -1.417858 -1.114457 H 3.027467 -2.304134 -1.183541 C -0.730048 -2.511257 0.313434 C -0.682184 -3.128455 -0.961018 C -1.885878 -3.393860 -1.621409 H -1.852323 -3.851161 -2.612756 C -3.109845 -3.102652 -1.039760 H -4.042384 -3.295889 -1.574596 C -3.141082 -2.586226 0.246203 H -4.105072 -2.388586 0.714116 C -1.972550 -2.288117 0.954794 C 0.587376 -3.622248 -1.630467 H 1.434083 -3.302399 -1.008630 C 0.586527 -5.155002 -1.686298 H 0.361162 -5.614301 -0.714237 H 1.565362 -5.527483 -2.027484 H -0.169643 -5.515681 -2.400692 C 0.800514 -3.058679 -3.032627 H 1.757160 -3.421440 -3.441371 H 0.824105 -1.961355 -3.025645 H 0.007881 -3.394120 -3.719932 C -2.141325 -1.856080 2.398695 H -1.194468 -1.420726 2.737544 C -3.213098 -0.791955 2.624338 H -2.985973 0.136815 2.087912 H -3.248826 -0.534943 3.693883 H -4.217870 -1.131683 2.333433 C -2.479493 -3.095274 3.238257 H -3.492776 -3.454247 2.997940 H -2.453603 -2.858369 4.313570 H -1.792394 -3.934001 3.050731 C-D-8 E= -2882.51078276 A.U. Ru -0.551230 0.239913 -0.400222 Cl 0.344330 0.781868 -2.579838 H -2.054140 1.573366 -1.998887 H -4.059313 0.789612 -2.425162 H -6.425423 0.326996 -1.859056 H -7.245041 0.709039 0.468589 H -5.669625 1.559339 2.199523 H -3.322995 1.995457 1.644214 Cl -1.704259 -0.500352 1.537867 C -2.139441 1.682534 -0.911463 C -3.511342 1.433903 -0.440498 C -4.415426 0.953622 -1.404224 C -5.744681 0.695477 -1.087868 C -6.202898 0.911715 0.210611 C -5.320914 1.391983 1.177909 C -3.991652 1.649452 0.860776 C -0.012648 4.390962 0.926284 H -0.314291 5.266182 1.520425 C 1.159601 3.616345 1.542568 H 1.463738 3.982802 2.533359 C 0.603151 2.171558 1.685906 H 1.164295 1.561733 2.411716 C 0.605593 1.472448 0.349305 H 1.444192 1.751842 -0.311396 C -1.123987 2.540098 -0.396657 H -0.510866 2.937101 -1.213349 C -1.186836 3.377360 0.867589 H -2.165434 3.874719 0.938373 C -0.834898 2.504723 2.080488 H -1.449887 1.604651 2.186951 H -0.870276 3.088682 3.014013 C 0.527170 4.903813 -0.389112 C 2.308016 3.852622 0.593176 O 1.855622 4.553064 -0.500465 O -0.028176 5.519839 -1.238985 O 3.451362 3.543934 0.704219 C -0.519731 -2.642566 -1.406060 N 1.518638 -1.929661 -0.484624 C 0.274636 -1.533094 -0.686067 C 1.865760 -3.214643 -1.207063 C 0.471935 -3.821648 -1.381300 H 0.260122 -4.489456 -0.538083 H 0.401016 -4.424789 -2.296444 C 2.789932 -4.099855 -0.391870 H 2.310380 -4.456306 0.526502 H 3.717310 -3.571717 -0.124517 H 3.063218 -4.978800 -0.993521 C 2.517659 -2.932749 -2.562311 H 2.519804 -3.864103 -3.147302 H 3.557978 -2.610148 -2.453453 H 1.977499 -2.167099 -3.132675 C -0.857221 -2.259695 -2.853847 H -1.459124 -3.065366 -3.299261 H 0.047614 -2.118107 -3.453495 H -1.411171 -1.316878 -2.923700 C -1.800022 -2.924188 -0.608461 C -3.034194 -2.404420 -1.014959 H -3.113424 -1.823779 -1.933424 C -4.184790 -2.593851 -0.253383 H -5.126097 -2.153214 -0.587945 C -4.130683 -3.318078 0.932465 H -5.031096 -3.461816 1.533881 C -2.911441 -3.843807 1.351598 H -2.845102 -4.400119 2.289465 C -1.763774 -3.642922 0.592174 H -0.820129 -4.036714 0.972520 C 2.436391 -1.210649 0.380770 C 2.369137 -1.472227 1.772017 C 3.148473 -0.693344 2.633454 H 3.091490 -0.880607 3.707815 C 3.990329 0.298671 2.154413 H 4.578733 0.909706 2.842548 C 4.092228 0.498581 0.786741 H 4.765978 1.268394 0.410985 C 3.336005 -0.242571 -0.127422 C 1.559790 -2.589052 2.408165 H 0.956260 -3.061157 1.620526 C 2.494430 -3.644053 3.013845 H 3.273042 -3.979119 2.315680 H 1.918541 -4.524408 3.340264 H 3.005935 -3.240542 3.901512 C 0.598484 -2.093632 3.486510 H 0.000604 -2.935721 3.869347 H -0.096756 -1.343072 3.090087 H 1.146488 -1.668450 4.342424 C 3.618236 -0.006552 -1.599947 H 2.823592 -0.487270 -2.182479 C 3.631455 1.463222 -2.015325 H 2.647568 1.931485 -1.892211 H 3.877010 1.534941 -3.085854 H 4.376314 2.053906 -1.462992 C 4.974028 -0.636191 -1.946588 H 5.792434 -0.052056 -1.496908 H 5.132250 -0.649073 -3.036339 H 5.073618 -1.664867 -1.568801 D5 E= -2882.52578768 A.U. Ru -0.481659 0.893968 -0.387748 Cl -0.209859 1.387206 -2.659332 Cl 0.150050 1.256013 1.807679 C 5.885773 -0.297680 -1.081303 C 1.640066 -2.743072 -0.826580 H 1.386181 -3.389567 -1.676628 C 3.137343 -2.611265 -0.534148 H 3.762315 -3.373001 -1.025629 C 3.551606 -1.182430 -0.956941 H 3.660379 -1.204292 -2.054840 C 4.815334 -0.662240 -0.361407 H 4.836065 -0.575366 0.728764 C -0.216030 -0.882945 -0.599118 H -0.970169 -1.672572 -0.472049 C 1.140451 -1.283968 -1.082812 H 1.067651 -1.168284 -2.184612 C 2.293866 -0.384784 -0.613534 H 2.230196 -0.211728 0.474811 H 2.276717 0.602426 -1.101854 C 1.078603 -3.382523 0.418460 C 3.225760 -2.867339 0.961688 O 2.013098 -3.328273 1.419885 O 0.012193 -3.883306 0.583536 O 4.153977 -2.742953 1.692834 C 7.153975 0.211669 -0.550403 C 7.505690 0.091992 0.804831 C 8.061749 0.838181 -1.417690 C 8.710728 0.601469 1.273736 H 6.834808 -0.425731 1.494142 C 9.268961 1.349244 -0.948223 H 7.807874 0.930484 -2.477379 C 9.597121 1.235891 0.401156 H 8.966745 0.495177 2.330697 H 9.958109 1.837979 -1.641188 H 10.544679 1.632986 0.772752 H 5.826553 -0.365701 -2.174869 C -2.944639 2.457053 -0.251046 N -3.331101 0.187068 0.139720 C -2.354609 1.035324 -0.167733 C -4.652837 0.833776 0.458187 C -4.262648 2.317028 0.519515 H -4.137780 2.598108 1.570802 H -5.047458 2.963671 0.102689 C -5.184347 0.362716 1.804281 H -4.475963 0.572978 2.615039 H -5.406586 -0.713558 1.795283 H -6.119856 0.899699 2.020594 C -5.707860 0.515779 -0.596987 H -6.651698 1.003973 -0.314558 H -5.890352 -0.566846 -0.643061 H -5.435175 0.864746 -1.599403 C -3.245507 2.788278 -1.723386 H -3.588473 3.831317 -1.792546 H -4.039978 2.140834 -2.115203 H -2.370412 2.652582 -2.370395 C -1.943320 3.451917 0.340597 C -0.914860 3.964470 -0.465688 H -0.875544 3.725337 -1.528100 C 0.082871 4.779852 0.069777 H 0.877109 5.150024 -0.582582 C 0.063882 5.119131 1.417656 H 0.844730 5.755604 1.839757 C -0.961793 4.632990 2.225414 H -0.987527 4.883286 3.288369 C -1.945704 3.805596 1.694645 H -2.705160 3.413467 2.371011 C -3.243725 -1.246435 0.105086 C -2.950264 -1.971369 1.282228 C -3.002589 -3.366894 1.219020 H -2.771164 -3.945778 2.114724 C -3.293228 -4.031415 0.037164 H -3.317103 -5.123008 0.014662 C -3.502087 -3.303460 -1.125698 H -3.678317 -3.830178 -2.066151 C -3.475082 -1.905791 -1.124721 C -2.482593 -1.338591 2.581308 H -2.505436 -0.245541 2.460513 C -3.354029 -1.730858 3.776408 H -4.421153 -1.528878 3.612794 H -3.034720 -1.178455 4.673449 H -3.251798 -2.803305 4.003841 C -1.029017 -1.723265 2.867001 H -0.687763 -1.242493 3.795504 H -0.363344 -1.382149 2.064862 H -0.913462 -2.811806 2.974474 C -3.603770 -1.190497 -2.458916 H -3.639556 -0.109946 -2.268098 C -2.368514 -1.443810 -3.326258 H -1.458587 -1.064013 -2.844523 H -2.465251 -0.920426 -4.289557 H -2.242786 -2.518468 -3.532943 C -4.867739 -1.585099 -3.223816 H -4.826153 -2.635425 -3.551503 H -4.970986 -0.967595 -4.129307 H -5.779027 -1.462845 -2.622141 D6 E= -2882.52428581 A.U. Ru 0.188465 0.808013 -0.251567 Cl -0.926635 1.685150 1.617409 Cl 0.369486 0.684941 -2.550052 C -5.960628 -0.207606 -0.946177 C -1.931859 -2.812308 0.380810 H -1.806632 -3.237290 1.385940 C -3.364831 -2.849489 -0.170439 H -4.071102 -3.432194 0.439851 C -3.817592 -1.372742 -0.294363 H -4.088843 -1.059882 0.727566 C -4.971048 -1.082855 -1.196309 H -5.019556 -1.651166 -2.129162 C -0.096666 -0.917309 0.221114 H 0.672737 -1.660725 0.470810 C -1.526872 -1.311504 0.362925 H -1.803367 -0.903550 1.358936 C -2.498566 -0.679354 -0.637724 H -2.189685 -0.890583 -1.675951 H -2.554365 0.415877 -0.539651 C -1.136294 -3.661734 -0.580200 C -3.217651 -3.572752 -1.496491 O -1.919527 -4.002777 -1.650472 O -0.005341 -4.021199 -0.491450 O -4.039738 -3.794981 -2.325590 C -6.149828 0.661269 0.225716 C -7.459565 0.922222 0.664370 C -5.091723 1.269527 0.922978 C -7.701522 1.720250 1.777692 H -8.298707 0.477695 0.122299 C -5.333026 2.072090 2.035292 H -4.063507 1.154078 0.581008 C -6.637099 2.294809 2.472985 H -8.729128 1.899169 2.103521 H -4.487241 2.532813 2.551467 H -6.825591 2.925695 3.344860 H -6.764952 -0.153661 -1.688463 C 2.495904 2.531590 0.195814 N 3.043178 0.272931 0.431217 C 2.006454 1.070942 0.191253 C 4.377168 0.969536 0.480091 C 4.008237 2.379006 -0.005368 H 4.278545 2.463276 -1.063596 H 4.568604 3.156075 0.533130 C 5.371043 0.317923 -0.470597 H 4.999645 0.313150 -1.502906 H 5.599647 -0.713829 -0.168359 H 6.308716 0.892789 -0.447489 C 4.980986 0.938516 1.880622 H 5.952381 1.453243 1.860641 H 5.156953 -0.098132 2.199977 H 4.353750 1.431636 2.631906 C 2.224338 3.144149 1.580961 H 2.484626 4.212861 1.558352 H 2.840768 2.659219 2.348384 H 1.177791 3.033368 1.889834 C 1.762447 3.302828 -0.903995 C 0.502760 3.863298 -0.640534 H 0.082829 3.829146 0.364310 C -0.244454 4.466086 -1.653417 H -1.227495 4.879969 -1.417291 C 0.258312 4.540636 -2.947185 H -0.325536 5.009681 -3.742210 C 1.515230 4.004585 -3.218709 H 1.921798 4.046922 -4.231656 C 2.251722 3.388709 -2.212608 H 3.211664 2.946110 -2.478628 C 2.969951 -1.132333 0.722445 C 3.133792 -2.084341 -0.309174 C 3.159082 -3.436222 0.047442 H 3.272945 -4.187575 -0.736030 C 2.995239 -3.844884 1.362404 H 3.011786 -4.908112 1.611711 C 2.762904 -2.898587 2.350965 H 2.584724 -3.225598 3.377864 C 2.734074 -1.532031 2.058733 C 3.172133 -1.742748 -1.788411 H 3.128715 -0.648346 -1.889592 C 4.432086 -2.263778 -2.483079 H 5.358963 -1.937201 -1.992784 H 4.457216 -1.917558 -3.527759 H 4.441251 -3.364578 -2.507246 C 1.936471 -2.305427 -2.494510 H 1.942375 -2.010548 -3.554094 H 1.011900 -1.916191 -2.051923 H 1.906679 -3.403510 -2.437471 C 2.360068 -0.573863 3.176619 H 2.446849 0.451107 2.793173 C 0.898519 -0.768089 3.586752 H 0.219933 -0.575112 2.746558 H 0.629870 -0.062034 4.387047 H 0.722884 -1.789309 3.960339 C 3.266890 -0.709306 4.400421 H 3.126725 -1.682573 4.895990 H 3.024510 0.068695 5.140638 H 4.332118 -0.618523 4.146924 D7 E= -2882.52502949 A.U. Ru -1.153090 -1.194551 -0.301187 Cl -0.073908 -2.384069 1.390704 H 5.716160 -2.366544 -0.363418 H 7.491366 -3.196974 1.091483 H 9.721621 -2.895898 2.133305 H 10.808488 -0.653578 2.129694 H 9.654002 1.274129 1.052328 H 7.441109 0.966329 -0.009773 Cl -2.016492 -1.294078 -2.439818 C 5.964872 -1.333594 -0.089706 C 7.291022 -1.129966 0.501874 C 7.965084 -2.211431 1.088734 C 9.216467 -2.042129 1.675224 C 9.824203 -0.787872 1.674934 C 9.174367 0.292599 1.075927 C 7.924125 0.124164 0.491528 C 3.438811 0.197829 -2.241305 H 3.800807 -0.354655 -3.118820 C 1.936340 0.510261 -2.238932 H 1.408011 0.265546 -3.172688 C 1.351071 -0.281102 -1.044325 C 0.037118 0.146207 -0.472909 H -0.094522 1.199392 -0.191311 C 5.050430 -0.377489 -0.303410 H 5.269659 0.649017 0.010461 C 3.719770 -0.611524 -0.931588 C 2.514884 -0.276748 -0.045567 C 4.102907 1.556349 -2.251753 C 1.881278 2.015586 -2.064985 O 3.148984 2.534460 -2.094217 O 5.254765 1.827721 -2.357194 O 0.932412 2.719678 -1.929409 H 2.370132 -1.001643 0.766160 H 2.625028 0.723447 0.410880 H 3.644801 -1.676679 -1.203981 H 1.254354 -1.323096 -1.407514 C -3.693972 -1.394461 1.155134 N -2.991854 0.819792 0.906311 C -2.612891 -0.426331 0.633004 C -4.366450 0.946048 1.509017 C -4.910824 -0.477062 1.329266 H -5.551884 -0.496370 0.440960 H -5.532221 -0.787412 2.180996 C -5.222179 1.946229 0.745652 H -5.324663 1.670678 -0.310850 H -4.810078 2.962882 0.812577 H -6.227132 1.959113 1.192965 C -4.304904 1.408138 2.962172 H -5.328683 1.476943 3.357284 H -3.853074 2.407692 3.025893 H -3.738566 0.729806 3.610081 C -3.269616 -1.931246 2.532385 H -4.004545 -2.678480 2.866978 H -3.244607 -1.122828 3.273304 H -2.272405 -2.385731 2.517602 C -3.882028 -2.530470 0.147897 C -3.117640 -3.701930 0.252889 H -2.432689 -3.838811 1.089043 C -3.203415 -4.706238 -0.711742 H -2.586535 -5.601701 -0.606783 C -4.065937 -4.569717 -1.793605 H -4.133735 -5.354996 -2.549858 C -4.837099 -3.414886 -1.906561 H -5.509130 -3.284959 -2.757785 C -4.738754 -2.407987 -0.952884 H -5.325159 -1.500604 -1.100557 C -2.169587 1.988986 0.757372 C -2.258453 2.775443 -0.413673 C -1.509188 3.954218 -0.467267 H -1.555996 4.570307 -1.366884 C -0.672279 4.332053 0.572027 H -0.088220 5.251883 0.497974 C -0.546430 3.511443 1.684630 H 0.147968 3.787566 2.481368 C -1.279267 2.327011 1.803308 C -3.041519 2.373994 -1.651330 H -3.555815 1.426301 -1.434815 C -4.073799 3.426609 -2.062796 H -4.753650 3.705780 -1.247066 H -4.681371 3.053228 -2.901652 H -3.578094 4.347310 -2.407864 C -2.099860 2.108849 -2.827101 H -2.675070 1.742568 -3.690584 H -1.352615 1.347885 -2.576577 H -1.568255 3.024627 -3.125369 C -1.008973 1.441722 3.008068 H -1.697379 0.587569 2.965368 C 0.407994 0.867053 2.955822 H 0.554646 0.249354 2.061348 H 0.589327 0.221974 3.828753 H 1.163725 1.668386 2.963977 C -1.223985 2.172772 4.334117 H -0.475040 2.967153 4.476979 H -1.117549 1.471759 5.176304 H -2.216242 2.639367 4.402379 D8 E= -2882.52372480 A.U. Ru 0.449154 0.973459 -0.398761 Cl -0.850429 1.911073 1.305874 H -6.933179 -1.038976 1.483387 H -8.287835 0.889792 0.702703 H -8.471301 3.349981 0.485047 H -6.420343 4.766622 0.529090 H -4.185777 3.685985 0.829460 H -4.005881 1.260352 1.072306 Cl 1.095575 1.161317 -2.603971 C -6.086049 -0.587625 0.954589 C -6.133509 0.879231 0.851533 C -7.384612 1.505756 0.720360 C -7.487629 2.887400 0.596997 C -6.340204 3.680880 0.620925 C -5.093516 3.079507 0.781716 C -4.990573 1.695563 0.900392 C -3.653470 -1.926183 -1.614935 H -4.283480 -1.649704 -2.471797 C -2.140428 -1.768249 -1.845087 H -1.851091 -1.455280 -2.858934 C -1.671630 -0.738528 -0.787407 C -0.238757 -0.693030 -0.372077 H 0.255611 -1.624267 -0.065015 C -5.175574 -1.433853 0.442587 H -5.328097 -2.502394 0.619853 C -3.989541 -1.043143 -0.374951 C -2.650039 -0.989852 0.365273 C -3.836960 -3.408011 -1.373343 C -1.586611 -3.159148 -1.614554 O -2.609444 -4.028799 -1.344433 O -4.841379 -4.023534 -1.216001 O -0.455864 -3.527168 -1.647217 H -2.601806 -0.201508 1.126600 H -2.428013 -1.948896 0.866404 H -4.168435 -0.031086 -0.772339 H -1.942794 0.250896 -1.206220 C 2.878498 2.112381 0.800673 N 2.924410 -0.221762 0.754998 C 2.140624 0.806942 0.442635 C 4.304444 0.150804 1.226448 C 4.337895 1.654845 0.921827 H 4.882003 1.810462 -0.016030 H 4.872889 2.216883 1.700012 C 5.377151 -0.582318 0.434642 H 5.304456 -0.372466 -0.639369 H 5.320238 -1.668649 0.590913 H 6.363804 -0.241938 0.782206 C 4.508911 -0.183615 2.701280 H 5.528532 0.106153 2.993495 H 4.407837 -1.265116 2.866905 H 3.808433 0.336232 3.364525 C 2.392360 2.606502 2.173404 H 2.871588 3.571581 2.395760 H 2.671002 1.897874 2.963395 H 1.303679 2.725452 2.216312 C 2.616641 3.152458 -0.290144 C 1.508599 4.007731 -0.197883 H 0.865871 3.983299 0.681622 C 1.193834 4.892967 -1.229159 H 0.317182 5.537382 -1.130990 C 1.988447 4.955724 -2.368343 H 1.743367 5.648026 -3.176893 C 3.097351 4.118589 -2.469854 H 3.724689 4.145300 -3.363666 C 3.400060 3.225033 -1.448370 H 4.250244 2.556357 -1.586721 C 2.519096 -1.600364 0.750549 C 2.758387 -2.408384 -0.384160 C 2.409945 -3.760287 -0.308219 H 2.573476 -4.397639 -1.178912 C 1.817857 -4.297399 0.824948 H 1.543270 -5.354096 0.850819 C 1.537207 -3.474891 1.907415 H 1.031728 -3.890097 2.782195 C 1.870554 -2.117350 1.896684 C 3.275689 -1.888393 -1.714287 H 3.472281 -0.811197 -1.609447 C 4.558643 -2.593865 -2.160800 H 5.353374 -2.561605 -1.403881 H 4.944606 -2.130462 -3.081948 H 4.363312 -3.653275 -2.388710 C 2.212833 -2.043858 -2.803851 H 2.570062 -1.592570 -3.741496 H 1.278322 -1.542895 -2.527309 H 1.987491 -3.104112 -2.991632 C 1.438771 -1.271806 3.082664 H 1.828574 -0.256343 2.937436 C -0.084965 -1.153196 3.143809 H -0.481602 -0.666043 2.244944 H -0.384895 -0.538387 4.005989 H -0.558462 -2.141873 3.252139 C 1.973626 -1.809842 4.410763 H 1.511468 -2.776574 4.663630 H 1.733515 -1.112433 5.228043 H 3.062314 -1.957962 4.397347 E1 E= -3191.60794131 A.U. Ru 0.875415 0.207020 -0.802193 Cl -0.207305 1.348574 1.011124 Cl 1.860687 -0.641065 -2.815330 C -6.159233 0.867240 0.776728 C -2.574556 -2.306330 -0.364353 H -2.083444 -3.006998 0.324924 C -4.040314 -2.006542 -0.032097 H -4.426471 -2.539792 0.848345 C -4.137585 -0.468122 0.168372 H -3.881673 -0.278743 1.223510 C -5.461849 0.151926 -0.117437 H -5.861662 0.014552 -1.127203 C -0.627224 -0.766462 -1.165828 H -0.665722 -1.230752 -2.169294 C -1.849388 -0.933784 -0.330257 H -1.591649 -0.743615 0.716464 C -2.971309 0.057376 -0.674781 H -3.219443 0.037411 -1.751960 H -2.692258 1.081226 -0.395936 C -2.629986 -2.967182 -1.721004 C -4.805271 -2.507858 -1.238819 O -3.925810 -3.020281 -2.163959 O -1.736913 -3.411503 -2.372671 O -5.976686 -2.500004 -1.441463 C 1.961301 -1.129779 0.163499 N 3.264448 -0.940011 0.376795 C 4.031681 -2.210212 0.687478 C 2.894275 -3.053041 1.243492 H 2.766420 -2.834579 2.314217 H 3.074270 -4.131929 1.141797 C 1.625491 -2.595096 0.488731 C 5.165989 -1.977799 1.672154 H 4.825993 -1.550215 2.620892 H 5.926743 -1.306477 1.249017 H 5.648402 -2.943371 1.883713 C 4.614693 -2.855129 -0.574677 H 4.872915 -3.898616 -0.341705 H 5.533375 -2.356697 -0.894658 H 3.910758 -2.854494 -1.413538 C 1.387775 -3.356085 -0.831539 H 1.610905 -4.424541 -0.704013 H 1.998782 -2.964224 -1.651337 H 0.345157 -3.263355 -1.161781 C 0.447412 -2.802798 1.431944 C -0.130877 -4.077277 1.533463 H 0.211292 -4.885081 0.884417 C -1.149968 -4.335657 2.448576 H -1.581591 -5.337943 2.506070 C -1.622154 -3.319734 3.279351 H -2.426509 -3.517560 3.991849 C -1.049817 -2.052343 3.192850 H -1.408069 -1.239184 3.828970 C -0.018476 -1.801814 2.288264 H 0.381737 -0.790438 2.216822 C 3.942019 0.336348 0.456642 C 3.762278 1.098441 1.644629 C 4.617798 2.178444 1.870932 H 4.500782 2.757497 2.787168 C 5.595987 2.541584 0.956763 H 6.261783 3.382511 1.165581 C 5.695185 1.848518 -0.237265 H 6.431903 2.160697 -0.980385 C 4.885003 0.740777 -0.518045 C 2.667513 0.845133 2.668893 H 1.848446 0.349293 2.135882 C 3.084896 -0.038801 3.843914 H 3.250407 -1.082839 3.550011 H 2.288674 -0.044184 4.603768 H 4.004686 0.335163 4.321786 C 2.084910 2.156438 3.198619 H 1.147465 1.947808 3.733889 H 1.848217 2.850606 2.381084 H 2.766642 2.653272 3.907617 C 5.095681 0.080133 -1.867082 H 4.393845 -0.757727 -1.953642 C 4.759694 1.039665 -3.009482 H 3.709808 1.351500 -2.964466 H 4.900963 0.535731 -3.977503 H 5.404360 1.932881 -2.995395 C 6.533545 -0.421050 -2.035775 H 7.231553 0.418468 -2.180172 H 6.613146 -1.067655 -2.923173 H 6.893902 -0.987483 -1.164590 C 0.846298 2.288817 -2.102687 C -0.402397 1.762066 -2.295248 H 1.624924 1.972780 -2.804653 H -1.262218 2.101479 -1.716600 H -0.585375 1.121799 -3.159924 C 1.228530 3.358637 -1.171912 C 2.592108 3.634229 -0.992362 C 0.287354 4.124046 -0.464679 C 3.007545 4.635658 -0.119208 H 3.333644 3.046976 -1.537426 C 0.702371 5.123928 0.403472 H -0.777765 3.930657 -0.594006 C 2.063850 5.380632 0.583030 H 4.073520 4.829089 0.011702 H -0.041088 5.709639 0.948643 H 2.385689 6.168677 1.268127 C -7.468511 1.487834 0.553756 C -8.315243 1.094523 -0.496282 C -7.908127 2.503580 1.416245 C -9.543737 1.715958 -0.688510 H -8.016333 0.272773 -1.151296 C -9.138176 3.126818 1.223217 H -7.266406 2.811955 2.246302 C -9.959668 2.737968 0.166824 H -10.190368 1.392105 -1.507659 H -9.458106 3.919728 1.903620 H -10.927421 3.221819 0.015263 H -5.723041 1.025287 1.770994 E2 E= -3191.60908856 A.U. Ru 0.682762 -0.358934 -0.975766 Cl -0.540337 1.563993 -0.207284 Cl 1.908294 -2.127979 -2.025477 C -5.990365 1.678985 -0.901623 C -3.118791 -2.317724 -0.374560 H -2.878072 -2.758996 0.601052 C -4.549414 -1.774708 -0.495597 H -5.185852 -1.972960 0.379402 C -4.394096 -0.256191 -0.742537 H -4.181476 0.174110 0.248952 C -5.551671 0.480392 -1.325891 H -6.098498 -0.008368 -2.137561 C -0.832828 -1.354096 -1.200511 H -0.740320 -2.221684 -1.879919 C -2.189932 -1.100106 -0.649167 H -2.083456 -0.566796 0.302263 C -3.076883 -0.197406 -1.521868 H -3.196923 -0.597714 -2.545030 H -2.662424 0.814886 -1.592738 C -3.043605 -3.407753 -1.413470 C -5.130734 -2.536139 -1.668519 O -4.207632 -3.443875 -2.136652 O -2.149179 -4.162823 -1.635987 O -6.203778 -2.437024 -2.171256 C 1.340069 -1.067061 0.752623 N 2.595365 -0.883997 1.163526 C 3.040858 -1.855392 2.240657 C 1.684074 -2.211979 2.829552 H 1.406451 -1.467263 3.590210 H 1.675905 -3.198714 3.312148 C 0.681012 -2.123765 1.657237 C 3.995115 -1.219609 3.238429 H 3.579027 -0.324409 3.711777 H 4.945144 -0.941580 2.760412 H 4.216087 -1.954697 4.026319 C 3.711430 -3.101069 1.652521 H 3.728871 -3.881875 2.426995 H 4.747358 -2.908008 1.362966 H 3.176464 -3.493711 0.781510 C 0.555007 -3.437275 0.857982 H 0.558397 -4.303381 1.534351 H 1.362137 -3.554874 0.126539 H -0.375696 -3.463931 0.276358 C -0.667219 -1.724154 2.247739 C -1.557892 -2.713127 2.687983 H -1.312339 -3.768224 2.555525 C -2.769659 -2.375315 3.291179 H -3.444612 -3.167727 3.624442 C -3.123865 -1.037648 3.456401 H -4.080973 -0.769523 3.909747 C -2.237644 -0.044469 3.042663 H -2.502075 1.009896 3.150868 C -1.017338 -0.387491 2.464322 H -0.361732 0.409285 2.120078 C 3.480363 0.194896 0.773613 C 3.233271 1.478226 1.337319 C 4.222729 2.455691 1.216346 H 4.051461 3.435434 1.662972 C 5.405643 2.218071 0.532047 H 6.170372 2.995650 0.464713 C 5.588900 0.997490 -0.093483 H 6.497128 0.821711 -0.673507 C 4.647883 -0.035555 0.007794 C 1.936771 1.873128 2.025650 H 1.153272 1.240189 1.593294 C 1.935605 1.687712 3.542237 H 1.951250 0.631924 3.840463 H 1.020044 2.125020 3.969193 H 2.797955 2.190293 4.009096 C 1.531622 3.307435 1.685184 H 0.487457 3.470251 1.989208 H 1.593478 3.497881 0.605357 H 2.149502 4.049589 2.215786 C 4.985599 -1.316979 -0.731101 H 4.165291 -2.028501 -0.580336 C 5.076392 -1.079758 -2.239544 H 4.117109 -0.733629 -2.641920 H 5.315728 -2.023343 -2.753033 H 5.862714 -0.350547 -2.491284 C 6.303829 -1.922729 -0.237198 H 7.166156 -1.331847 -0.583742 H 6.429047 -2.943449 -0.630180 H 6.370036 -1.966317 0.859792 C 1.202722 0.766752 -3.084760 C -0.091036 0.351029 -3.254926 H 1.988264 0.071580 -3.397780 H -0.936555 1.014720 -3.068876 H -0.286695 -0.598214 -3.756740 C 1.665096 2.104601 -2.688262 C 3.030435 2.287251 -2.421342 C 0.804977 3.210596 -2.586895 C 3.524239 3.536392 -2.055401 H 3.709852 1.436186 -2.498886 C 1.298677 4.455376 -2.222418 H -0.259240 3.092799 -2.791046 C 2.659391 4.622626 -1.952647 H 4.588963 3.656231 -1.848960 H 0.617181 5.305543 -2.146240 H 3.043276 5.605027 -1.667229 C -5.447390 2.511694 0.184675 C -6.341384 3.228967 0.998354 C -4.072729 2.638586 0.448423 C -5.885632 4.003152 2.060629 H -7.414004 3.161811 0.796645 C -3.615449 3.417884 1.508653 H -3.332335 2.153779 -0.187831 C -4.518544 4.096081 2.325270 H -6.602366 4.541794 2.685419 H -2.538473 3.496692 1.678221 H -4.159759 4.708331 3.156165 H -6.892821 2.075191 -1.380869 E3 E= -3191.60941338 A.U. Ru -1.171547 0.848646 0.593397 Cl -0.876137 1.030730 -1.777826 H 5.699212 -0.958298 -1.644808 H 7.378026 -2.673378 -1.592013 H 9.672680 -3.440656 -1.046262 H 11.160416 -2.021377 0.362036 H 10.336857 0.177899 1.195699 H 8.058277 0.950710 0.633622 Cl -1.489852 1.071308 2.958547 C 6.171319 -0.417169 -0.816190 C 7.541385 -0.823810 -0.492043 C 8.028297 -2.048743 -0.972960 C 9.315835 -2.480524 -0.665682 C 10.148007 -1.687889 0.122496 C 9.684004 -0.457920 0.592786 C 8.398116 -0.027906 0.286776 C 3.752490 2.366082 -0.849646 H 3.934500 2.587294 -1.910009 C 2.317412 2.620846 -0.369698 H 1.664522 3.110037 -1.108054 C 1.754724 1.226446 0.004991 C 0.586831 1.209849 0.933711 H 0.826081 1.499630 1.974030 C 5.450807 0.518808 -0.182615 H 5.883535 1.041819 0.677033 C 4.047240 0.864120 -0.543225 C 3.006432 0.516143 0.526497 C 4.595754 3.315142 -0.030355 C 2.494151 3.563487 0.805613 O 3.809361 3.923799 0.920974 O 5.757908 3.548009 -0.112263 O 1.675210 3.982917 1.561309 C -1.202037 -1.130741 0.601685 N -2.262442 -1.854340 0.245763 C -2.013736 -3.354906 0.251903 C -0.915527 -3.403008 1.301402 H -0.291008 -4.302935 1.222711 H -1.371216 -3.384763 2.304356 C -0.110618 -2.100653 1.100270 C -1.515849 -3.857177 -1.104597 H -0.701405 -3.251684 -1.512574 H -2.326870 -3.893608 -1.836793 H -1.137823 -4.882150 -0.977009 C -3.253688 -4.150890 0.617332 H -2.977279 -5.213870 0.675849 H -4.035982 -4.046033 -0.147816 H -3.679446 -3.853625 1.578712 C 0.452922 -1.637180 2.448083 H 1.003465 -2.462903 2.921665 H -0.350716 -1.310199 3.121198 H 1.141519 -0.791011 2.333604 C 1.028663 -2.304180 0.103554 C 2.106859 -3.127605 0.458109 H 2.129543 -3.604360 1.440799 C 3.164063 -3.348966 -0.420963 H 3.995997 -3.988181 -0.116156 C 3.161741 -2.756069 -1.683219 H 3.986652 -2.934413 -2.377272 C 2.093624 -1.940680 -2.048980 H 2.071062 -1.467074 -3.033920 C 1.039005 -1.715900 -1.163996 H 0.222581 -1.055721 -1.471203 C -3.613844 -1.384745 0.032288 C -4.154265 -1.316633 -1.274279 C -5.530206 -1.110918 -1.413893 H -5.953705 -1.055007 -2.418465 C -6.363537 -0.986999 -0.314235 H -7.440179 -0.856360 -0.447890 C -5.814088 -1.008116 0.958089 H -6.466154 -0.881028 1.824083 C -4.443298 -1.189790 1.170943 C -3.357159 -1.459718 -2.556205 H -2.298077 -1.580629 -2.289145 C -3.824752 -2.668738 -3.375161 H -3.937301 -3.582506 -2.774204 H -3.116126 -2.878463 -4.191135 H -4.804817 -2.470417 -3.836408 C -3.471125 -0.201500 -3.418396 H -2.823470 -0.294827 -4.303895 H -3.157626 0.692694 -2.868984 H -4.503406 -0.054627 -3.773131 C -3.969839 -1.120996 2.617720 H -2.875848 -1.025280 2.627050 C -4.519717 0.141288 3.291191 H -4.348181 1.036677 2.680586 H -4.005364 0.305778 4.247724 H -5.598944 0.054915 3.494034 C -4.364368 -2.326185 3.477344 H -5.434406 -2.566216 3.371435 H -4.178726 -2.094266 4.536963 H -3.791095 -3.233898 3.249001 C -2.475832 2.923468 0.588616 C -1.175516 3.345928 0.546735 H -2.900551 2.747458 1.582908 H -0.703053 3.636309 -0.394126 H -0.632321 3.561720 1.466346 C -3.433741 2.871564 -0.524197 C -4.705596 2.329169 -0.288435 C -3.151879 3.396623 -1.796442 C -5.673430 2.317382 -1.289548 H -4.935966 1.912587 0.694773 C -4.117772 3.385648 -2.793140 H -2.167972 3.818248 -2.002317 C -5.383073 2.848739 -2.542939 H -6.657528 1.892109 -1.084685 H -3.884983 3.800602 -3.776367 H -6.141629 2.847476 -3.329390 H 2.878554 -0.568382 0.625590 H 3.304386 0.912476 1.515267 H 3.772890 0.302143 -1.449284 H 1.464438 0.770214 -0.948547 E4 E= -3191.61021440 A.U. Ru 1.065043 0.990308 -0.587667 Cl 0.355697 0.840907 1.698430 H -7.452357 -0.080964 -1.420953 H -7.567870 -2.549316 -0.793983 H -7.668175 -4.188979 1.063204 H -6.828012 -3.566941 3.326377 H -5.933861 -1.274877 3.720227 H -5.870951 0.370294 1.871353 Cl 1.784644 1.544685 -2.805349 C -6.594590 -0.053923 -0.739741 C -6.660521 -0.990538 0.392064 C -7.199834 -2.272195 0.197454 C -7.254333 -3.193186 1.239477 C -6.784016 -2.846115 2.506749 C -6.277207 -1.565291 2.724374 C -6.223336 -0.645085 1.680358 C -3.995264 2.238115 0.409252 H -4.284064 2.141144 1.464561 C -2.515036 2.558169 0.172916 H -1.952513 2.837331 1.077309 C -1.917940 1.279576 -0.454109 C -0.611465 1.433609 -1.156973 H -0.674387 1.917014 -2.149820 C -5.595514 0.788206 -1.045980 H -5.728869 1.420101 -1.932014 C -4.272909 0.905406 -0.362360 C -3.079402 0.783795 -1.316376 C -4.730293 3.424645 -0.165929 C -2.557838 3.753697 -0.759124 O -3.844561 4.205753 -0.876213 O -5.880357 3.707468 -0.084554 O -1.663940 4.286166 -1.338433 C 1.095797 -0.966135 -0.892327 N 2.083372 -1.764219 -0.488871 C 1.844526 -3.238036 -0.782062 C 0.925889 -3.091414 -1.983357 H 0.296424 -3.976181 -2.147741 H 1.535306 -2.927873 -2.886689 C 0.098863 -1.817928 -1.705631 C 1.146787 -3.945338 0.380457 H 0.271720 -3.402583 0.749394 H 1.835512 -4.111489 1.213376 H 0.805391 -4.930750 0.030984 C 3.128079 -3.990705 -1.081736 H 2.865934 -5.023173 -1.355816 H 3.785047 -4.030530 -0.201243 H 3.692019 -3.550510 -1.907744 C -0.243675 -1.138421 -3.035586 H -0.715149 -1.867091 -3.710857 H 0.657329 -0.735668 -3.516883 H -0.939578 -0.301223 -2.901159 C -1.182510 -2.149395 -0.941386 C -2.194826 -2.874662 -1.585841 H -2.066063 -3.185250 -2.625488 C -3.374814 -3.207578 -0.924555 H -4.152272 -3.765802 -1.451656 C -3.568992 -2.828370 0.403143 H -4.496474 -3.080233 0.920555 C -2.566609 -2.115245 1.055113 H -2.701213 -1.805287 2.094644 C -1.386635 -1.779338 0.390800 H -0.626416 -1.199942 0.922996 C 3.375760 -1.378810 0.035203 C 3.670493 -1.539260 1.410691 C 5.001071 -1.420161 1.823661 H 5.234251 -1.543950 2.882808 C 6.022381 -1.155957 0.925755 H 7.058376 -1.094669 1.267844 C 5.712287 -0.946246 -0.408837 H 6.512291 -0.706834 -1.111787 C 4.401125 -1.035933 -0.888483 C 2.648806 -1.818635 2.495551 H 1.655556 -1.865046 2.027582 C 2.936881 -3.134623 3.226531 H 3.143362 -3.973352 2.546507 H 2.085383 -3.412767 3.866413 H 3.816693 -3.032865 3.880844 C 2.624605 -0.677580 3.514306 H 1.812269 -0.836743 4.240167 H 2.452077 0.289225 3.029179 H 3.571538 -0.627604 4.074732 C 4.199572 -0.710015 -2.362977 H 3.123604 -0.608929 -2.559516 C 4.832047 0.648622 -2.685177 H 4.513420 1.423819 -1.977068 H 4.514716 0.980568 -3.683004 H 5.932148 0.594031 -2.675809 C 4.782094 -1.744084 -3.331104 H 5.825833 -1.990990 -3.079588 H 4.774720 -1.332420 -4.351594 H 4.214227 -2.682682 -3.365668 C 2.349451 3.003787 -0.046277 C 1.068198 3.459145 -0.193666 H 2.955569 2.947703 -0.957075 H 0.423699 3.640234 0.668962 H 0.712404 3.808420 -1.162444 C 3.074164 2.771351 1.210804 C 4.349287 2.189467 1.154156 C 2.566583 3.157771 2.462290 C 5.101897 2.006047 2.311327 H 4.753896 1.876468 0.188835 C 3.318702 2.976917 3.614871 H 1.576455 3.609164 2.529064 C 4.590519 2.403296 3.543606 H 6.092168 1.551858 2.244920 H 2.912223 3.287057 4.580128 H 5.180715 2.267226 4.453015 H -2.948775 -0.250514 -1.659254 H -3.209715 1.423562 -2.209138 H -4.173741 0.094210 0.372287 H -1.792078 0.591869 0.388500 E-F1 E= -3191.60274544 A.U. Ru 0.920277 0.050903 -0.808757 Cl -0.288795 1.353962 0.805687 Cl 2.050861 -1.171847 -2.541851 C -6.144439 0.767493 0.827862 C -2.642833 -2.342022 -0.670501 H -2.157183 -3.121942 -0.069932 C -4.092309 -2.050750 -0.270143 H -4.464555 -2.648601 0.573962 C -4.153112 -0.532268 0.062881 H -3.873968 -0.440575 1.125450 C -5.471357 0.131029 -0.141168 H -5.891051 0.094846 -1.151757 C -0.611968 -0.865296 -1.284314 H -0.540297 -1.485907 -2.192616 C -1.885831 -0.995111 -0.507836 H -1.634172 -0.907038 0.558745 C -2.991814 0.039332 -0.754608 H -3.257802 0.102174 -1.825575 H -2.691640 1.034302 -0.403481 C -2.743287 -2.855241 -2.087323 C -4.898946 -2.432717 -1.493255 O -4.053022 -2.854688 -2.492628 O -1.872838 -3.232934 -2.807725 O -6.076346 -2.401941 -1.654696 C 2.009880 -1.062146 0.435817 N 3.294757 -0.886923 0.711016 C 3.958562 -2.077593 1.378103 C 2.726379 -2.756352 1.963195 H 2.508617 -2.324689 2.951450 H 2.859581 -3.838914 2.094259 C 1.559912 -2.421461 1.005818 C 4.979721 -1.658891 2.423710 H 4.548958 -1.032390 3.211154 H 5.813412 -1.107242 1.966058 H 5.390920 -2.564485 2.893518 C 4.663054 -2.987167 0.368365 H 4.881820 -3.945359 0.862033 H 5.616786 -2.562506 0.043844 H 4.055855 -3.190219 -0.519803 C 1.423973 -3.424363 -0.152662 H 1.465619 -4.454329 0.228762 H 2.203574 -3.293388 -0.908506 H 0.474014 -3.283452 -0.685217 C 0.271645 -2.365217 1.821033 C -0.619811 -3.445353 1.846374 H -0.424087 -4.332479 1.242554 C -1.768658 -3.413931 2.638003 H -2.444548 -4.272996 2.641379 C -2.055352 -2.294597 3.416185 H -2.960885 -2.263078 4.026829 C -1.163164 -1.223303 3.419821 H -1.366935 -0.335252 4.021995 C -0.008637 -1.269347 2.644239 H 0.664935 -0.415209 2.654026 C 4.044649 0.343066 0.553265 C 3.833416 1.369641 1.513340 C 4.741025 2.430522 1.554776 H 4.601482 3.212309 2.302169 C 5.794908 2.526929 0.658537 H 6.496845 3.362132 0.718665 C 5.921706 1.574255 -0.338270 H 6.716302 1.677025 -1.080175 C 5.064108 0.469878 -0.419696 C 2.644511 1.433734 2.458506 H 1.845051 0.832999 2.007847 C 2.918037 0.906764 3.866837 H 3.047038 -0.182991 3.893634 H 2.067319 1.143772 4.523936 H 3.818168 1.368611 4.303239 C 2.079832 2.852775 2.540086 H 1.099082 2.825363 3.035427 H 1.929582 3.283482 1.541375 H 2.730428 3.524830 3.122459 C 5.298365 -0.474312 -1.584594 H 4.563277 -1.285980 -1.527190 C 5.048791 0.236974 -2.916162 H 4.010436 0.582082 -2.986888 H 5.211293 -0.461010 -3.751496 H 5.729310 1.092359 -3.051725 C 6.717330 -1.052005 -1.579481 H 7.456629 -0.292471 -1.878310 H 6.796056 -1.882295 -2.297996 H 7.026169 -1.422888 -0.591127 C 0.894914 1.625796 -2.325754 C -0.412442 1.116561 -2.397313 H 1.596625 1.246027 -3.074881 H -1.229418 1.632674 -1.893022 H -0.670193 0.504016 -3.263997 C 1.317398 2.879014 -1.669805 C 2.691715 3.156905 -1.604193 C 0.417164 3.820233 -1.146353 C 3.155722 4.334562 -1.023855 H 3.405214 2.437855 -2.011843 C 0.880961 4.996998 -0.573332 H -0.654971 3.628212 -1.187850 C 2.251614 5.258643 -0.506856 H 4.229597 4.524985 -0.977811 H 0.166329 5.719850 -0.173321 H 2.610731 6.186077 -0.054481 C -7.451015 1.416935 0.684900 C -8.326930 1.108519 -0.369602 C -7.858909 2.370014 1.630426 C -9.553634 1.752269 -0.484967 H -8.051908 0.333351 -1.088730 C -9.087154 3.015561 1.514321 H -7.193718 2.611173 2.464261 C -9.938183 2.711817 0.453302 H -10.223557 1.494531 -1.308860 H -9.382609 3.759114 2.258540 H -10.904605 3.213206 0.362251 H -5.688944 0.828925 1.824152 E-F2 E= -3191.60512202 A.U. Ru 0.690807 -0.543548 -0.880933 Cl -0.578379 1.445368 -0.389908 Cl 1.941964 -2.494077 -1.503219 C -6.037597 1.503986 -0.829959 C -3.103696 -2.460722 -0.239256 H -2.767643 -2.940029 0.689824 C -4.530708 -1.899011 -0.178414 H -5.023886 -2.005139 0.798147 C -4.403738 -0.400308 -0.570240 H -4.127111 0.118705 0.361210 C -5.612224 0.265603 -1.136173 H -6.218424 -0.314193 -1.838394 C -0.833573 -1.563302 -1.104833 H -0.699416 -2.559585 -1.557792 C -2.202073 -1.250474 -0.592728 H -2.067876 -0.681657 0.338621 C -3.146668 -0.396489 -1.446493 H -3.343193 -0.858372 -2.430940 H -2.746600 0.610867 -1.609364 C -3.166005 -3.519418 -1.315671 C -5.297545 -2.732480 -1.180811 O -4.440295 -3.606368 -1.811006 O -2.291637 -4.215573 -1.728443 O -6.454770 -2.704159 -1.451998 C 1.436338 -0.873436 0.942935 N 2.676749 -0.612100 1.330305 C 3.091932 -1.316961 2.609710 C 1.715896 -1.564490 3.215792 H 1.409958 -0.682323 3.797675 H 1.698985 -2.430520 3.891567 C 0.748901 -1.732721 2.022306 C 4.000049 -0.457391 3.474179 H 3.542714 0.496509 3.755469 H 4.947617 -0.242760 2.959724 H 4.233659 -1.011115 4.395421 C 3.814487 -2.637641 2.329987 H 3.825382 -3.228423 3.257636 H 4.854647 -2.472569 2.036821 H 3.327921 -3.232237 1.550017 C 0.660926 -3.181766 1.514364 H 0.513351 -3.873417 2.355569 H 1.551860 -3.482965 0.955960 H -0.176785 -3.293402 0.813732 C -0.631270 -1.230428 2.439935 C -1.645304 -2.119569 2.819474 H -1.469014 -3.195665 2.795624 C -2.895132 -1.655431 3.232024 H -3.666884 -2.373039 3.522570 C -3.160240 -0.288394 3.268854 H -4.143611 0.079612 3.570611 C -2.149518 0.608331 2.926619 H -2.342009 1.682485 2.945287 C -0.899271 0.139749 2.533792 H -0.134205 0.859892 2.253734 C 3.576768 0.349264 0.725253 C 3.337210 1.726292 0.986536 C 4.337403 2.644107 0.658897 H 4.171876 3.700066 0.874246 C 5.519382 2.251205 0.049026 H 6.290535 2.988148 -0.187882 C 5.692010 0.920576 -0.291685 H 6.597270 0.614820 -0.820177 C 4.741674 -0.056368 0.032040 C 2.034683 2.281945 1.540235 H 1.247805 1.563765 1.279514 C 2.022708 2.496516 3.053299 H 2.014759 1.553269 3.614341 H 1.114879 3.047223 3.343883 H 2.892975 3.085571 3.384199 C 1.634655 3.578081 0.834243 H 0.591091 3.818600 1.083100 H 1.695555 3.476568 -0.257385 H 2.256414 4.431991 1.147662 C 5.054554 -1.469009 -0.425979 H 4.228305 -2.122402 -0.121413 C 5.121406 -1.547658 -1.952601 H 4.160930 -1.272783 -2.404398 H 5.337146 -2.580574 -2.265587 H 5.913780 -0.899171 -2.358481 C 6.374454 -1.979229 0.161994 H 7.236849 -1.490116 -0.317488 H 6.478115 -3.061798 -0.008889 H 6.464568 -1.791732 1.242063 C 1.071907 0.020147 -2.964355 C -0.259709 -0.419815 -3.007614 H 1.826878 -0.706775 -3.279366 H -1.077812 0.300284 -2.984281 H -0.461868 -1.385105 -3.476565 C 1.537225 1.420609 -2.946216 C 2.908270 1.654951 -2.758487 C 0.688336 2.521522 -3.140229 C 3.417454 2.950873 -2.752564 H 3.580864 0.807447 -2.612294 C 1.198049 3.813198 -3.138449 H -0.379808 2.365004 -3.291711 C 2.563488 4.034162 -2.942162 H 4.486423 3.108632 -2.598787 H 0.523927 4.658781 -3.292635 H 2.958582 5.052812 -2.942439 C -5.439074 2.486034 0.087854 C -6.294369 3.336825 0.810199 C -4.053998 2.644837 0.264005 C -5.791269 4.279646 1.700532 H -7.375121 3.244095 0.671943 C -3.549527 3.596142 1.147757 H -3.341395 2.051876 -0.308680 C -4.413085 4.411858 1.876329 H -6.478936 4.921706 2.256439 H -2.465781 3.698834 1.247084 H -4.015768 5.159212 2.567392 H -6.980010 1.825055 -1.287983 E-F3 E= -3191.60547996 A.U. Ru 1.162109 0.826501 0.071521 Cl 0.691292 0.288724 2.380068 H -5.929179 -1.167426 1.208535 H -7.600106 -2.780036 0.571265 H -9.827567 -3.323693 -0.374813 H -11.138884 -1.570211 -1.564907 H -10.209054 0.731917 -1.777608 H -7.998621 1.277911 -0.815571 Cl 1.658795 1.679921 -2.096071 C -6.296455 -0.445914 0.469197 C -7.624938 -0.723589 -0.083567 C -8.172525 -2.008816 0.047969 C -9.422295 -2.314805 -0.484062 C -10.155706 -1.335064 -1.150625 C -9.631848 -0.046723 -1.273097 C -8.383431 0.257990 -0.743099 C -3.892745 2.177230 1.398339 H -4.217131 2.161133 2.447778 C -2.404958 2.487433 1.183485 H -1.859115 2.753387 2.100982 C -1.801092 1.208930 0.541791 C -0.552956 1.379485 -0.257673 H -0.689187 1.946869 -1.197480 C -5.498271 0.577999 0.136068 H -5.822967 1.286124 -0.633821 C -4.146192 0.795150 0.722307 C -2.987720 0.682852 -0.272884 C -4.615968 3.313908 0.712679 C -2.417059 3.702656 0.274790 O -3.705452 4.111632 0.059409 O -5.780137 3.549005 0.678366 O -1.498980 4.281720 -0.213696 C 1.172788 -1.081478 -0.464098 N 2.208398 -1.885117 -0.234465 C 1.927755 -3.345054 -0.542376 C 0.899144 -3.155025 -1.646509 H 0.247831 -4.029980 -1.773434 H 1.418980 -2.971449 -2.599884 C 0.112129 -1.882094 -1.248211 C 1.327553 -4.060102 0.668833 H 0.478957 -3.521492 1.100483 H 2.076195 -4.215483 1.451269 H 0.969320 -5.049781 0.349313 C 3.171141 -4.107185 -0.967225 H 2.871372 -5.124817 -1.257740 H 3.888081 -4.190178 -0.138305 H 3.688486 -3.646383 -1.812337 C -0.270685 -1.091453 -2.505493 H -0.802986 -1.744958 -3.211452 H 0.619631 -0.684291 -3.003090 H -0.919091 -0.240605 -2.262444 C -1.145431 -2.250684 -0.463665 C -2.197137 -2.893560 -1.133423 H -2.115774 -3.105275 -2.201886 C -3.357849 -3.269358 -0.462280 H -4.164864 -3.760453 -1.011052 C -3.489650 -3.019739 0.903338 H -4.395931 -3.321750 1.433741 C -2.450300 -2.387863 1.580934 H -2.531362 -2.183688 2.651825 C -1.291988 -2.005362 0.903730 H -0.501262 -1.491758 1.456603 C 3.565760 -1.493503 0.070522 C 4.104074 -1.676092 1.365323 C 5.485742 -1.530029 1.536172 H 5.911201 -1.674308 2.531253 C 6.321999 -1.236276 0.471613 H 7.401758 -1.161414 0.621915 C 5.773467 -1.013590 -0.782409 H 6.428765 -0.741639 -1.611164 C 4.399677 -1.113439 -1.017623 C 3.297493 -2.039604 2.596718 H 2.235022 -2.064422 2.316098 C 3.715499 -3.403099 3.157411 H 3.762294 -4.185839 2.386766 H 3.011649 -3.731311 3.937787 H 4.714729 -3.349295 3.617418 C 3.452174 -0.980115 3.689579 H 2.801295 -1.220996 4.543667 H 3.155757 0.012713 3.330161 H 4.488454 -0.935475 4.060167 C 3.917020 -0.766954 -2.420566 H 2.832625 -0.598145 -2.378571 C 4.541295 0.552984 -2.882186 H 4.451273 1.334150 -2.119110 H 4.020334 0.911680 -3.781000 H 5.605910 0.428887 -3.137622 C 4.208428 -1.834797 -3.479330 H 5.263142 -2.152788 -3.450769 H 4.014876 -1.417986 -4.479398 H 3.582773 -2.731650 -3.383435 C 2.353045 2.613467 1.100045 C 1.149110 3.182151 0.765614 H 2.413818 2.144972 2.088242 H 0.356841 3.211907 1.512439 H 1.003095 3.782203 -0.133175 C 3.641206 2.780191 0.413148 C 4.749364 2.068363 0.895754 C 3.825183 3.676531 -0.652749 C 6.011869 2.251862 0.337405 H 4.616133 1.362964 1.719987 C 5.085151 3.859960 -1.205818 H 2.973599 4.230919 -1.047109 C 6.183527 3.151341 -0.711256 H 6.862116 1.689281 0.727174 H 5.214951 4.562268 -2.032223 H 7.173433 3.303044 -1.148239 H -2.851507 -0.347376 -0.622033 H -3.165780 1.317979 -1.160855 H -3.977339 0.032925 1.498661 H -1.609852 0.522392 1.375524 E-F4 E= -3191.60624181 A.U. Ru 1.041280 0.870936 0.043293 Cl 0.200755 0.143627 2.194123 H -7.268163 0.526999 -1.912741 H -7.620485 -1.971282 -1.758402 H -8.085715 -3.903340 -0.275182 H -7.577418 -3.758760 2.161128 H -6.655787 -1.644547 3.102882 H -6.230777 0.294961 1.624147 Cl 1.890187 1.865582 -1.952422 C -6.543252 0.386746 -1.103262 C -6.838599 -0.720186 -0.182812 C -7.400975 -1.902716 -0.689616 C -7.659189 -2.988094 0.142290 C -7.375037 -2.908239 1.506215 C -6.852019 -1.726800 2.031127 C -6.594572 -0.641486 1.197210 C -4.110378 2.322786 0.815470 H -4.547225 2.071715 1.791434 C -2.608775 2.629672 0.841679 H -2.199524 2.772203 1.853881 C -1.928638 1.438129 0.130905 C -0.560230 1.643264 -0.429749 H -0.522246 2.323846 -1.299259 C -5.478252 1.203092 -1.091094 H -5.436152 1.976293 -1.867593 C -4.288844 1.136574 -0.189396 C -2.960293 1.102684 -0.951259 C -4.745112 3.608027 0.341698 C -2.508155 3.952859 0.102926 O -3.760983 4.455249 -0.120764 O -5.890949 3.916337 0.318779 O -1.535529 4.539859 -0.253463 C 1.059335 -0.993763 -0.665502 N 1.995741 -1.885695 -0.364685 C 1.686206 -3.287249 -0.862687 C 0.856860 -2.919652 -2.084231 H 0.185029 -3.729300 -2.398861 H 1.530132 -2.683209 -2.923010 C 0.088838 -1.637643 -1.678908 C 0.857840 -4.067466 0.159592 H -0.012405 -3.506573 0.513295 H 1.460488 -4.360838 1.024282 H 0.491092 -4.987827 -0.318144 C 2.937534 -4.091165 -1.169169 H 2.633336 -5.059925 -1.591947 H 3.515844 -4.287923 -0.255417 H 3.599826 -3.597130 -1.884799 C -0.049051 -0.707231 -2.890524 H -0.510377 -1.250932 -3.727368 H 0.928999 -0.325604 -3.211705 H -0.669750 0.166458 -2.655465 C -1.296626 -1.980329 -1.133771 C -2.270730 -2.475033 -2.013678 H -2.036800 -2.600749 -3.073365 C -3.546031 -2.808310 -1.563445 H -4.289113 -3.183597 -2.271249 C -3.878010 -2.663594 -0.216788 H -4.878411 -2.918370 0.137384 C -2.915738 -2.182487 0.666385 H -3.155174 -2.061062 1.726083 C -1.640462 -1.844453 0.212958 H -0.912222 -1.451992 0.926590 C 3.304354 -1.610828 0.184119 C 3.618233 -1.944639 1.521504 C 4.956925 -1.881606 1.924853 H 5.209391 -2.141395 2.954836 C 5.964384 -1.523186 1.043791 H 7.006652 -1.511414 1.371803 C 5.635062 -1.157067 -0.252315 H 6.424514 -0.837484 -0.934109 C 4.315473 -1.168865 -0.712560 C 2.609107 -2.389885 2.561553 H 1.606566 -2.322543 2.116272 C 2.877411 -3.828153 3.016459 H 3.006329 -4.524220 2.175027 H 2.050067 -4.196312 3.642605 H 3.797478 -3.883542 3.619157 C 2.624670 -1.463166 3.778456 H 1.833102 -1.755750 4.484867 H 2.429898 -0.423365 3.488617 H 3.586491 -1.517202 4.312388 C 4.081627 -0.665597 -2.131246 H 3.011259 -0.450414 -2.249333 C 4.813444 0.661730 -2.347084 H 4.616893 1.368184 -1.532984 H 4.461589 1.128982 -3.277483 H 5.901848 0.514740 -2.434489 C 4.510559 -1.641486 -3.230712 H 5.535640 -2.009774 -3.064019 H 4.497625 -1.124271 -4.202173 H 3.850375 -2.513401 -3.326952 C 2.029097 2.448810 1.335236 C 0.904017 3.104303 0.855052 H 1.918757 1.956035 2.306807 H 0.036336 3.183326 1.508447 H 0.946366 3.792463 0.010182 C 3.423969 2.638290 0.903783 C 4.409019 1.826058 1.485379 C 3.819840 3.637959 0.000841 C 5.755490 2.009477 1.180887 H 4.111126 1.039769 2.184089 C 5.163270 3.820693 -0.299411 H 3.068721 4.275961 -0.465081 C 6.136390 3.009822 0.290644 H 6.506427 1.366873 1.644237 H 5.457275 4.604916 -1.000618 H 7.192043 3.161505 0.053156 H -2.791338 0.124589 -1.418571 H -2.941123 1.866368 -1.751144 H -4.337157 0.218025 0.411413 H -1.902927 0.626780 0.868254 F1 E= -3191.62745657 A.U. Ru 0.882658 0.285645 -0.623509 Cl 0.326678 0.805911 1.635039 Cl 1.237440 -0.265162 -2.921720 C -6.894272 1.332176 0.452573 C -2.544000 -0.909962 0.251591 H -1.790566 -1.297337 0.953134 C -3.947619 -0.786406 0.841127 H -3.996466 -0.829556 1.936535 C -4.502672 0.589033 0.321067 H -4.385968 1.301289 1.152934 C -5.933278 0.577495 -0.097298 H -6.190536 -0.096897 -0.923053 C -1.003700 0.556337 -1.189765 H -1.190191 0.071982 -2.155820 C -2.170369 0.487080 -0.242695 H -1.914428 1.061775 0.659375 C -3.510197 0.993490 -0.782317 H -3.759150 0.494090 -1.736559 H -3.529929 2.077271 -0.969461 C -2.723409 -1.926542 -0.855500 C -4.683568 -1.985572 0.296208 O -3.941009 -2.545368 -0.719534 O -1.989824 -2.214833 -1.749130 O -5.737499 -2.435484 0.611816 C 2.064292 -1.213820 -0.126251 N 3.370209 -1.173075 0.068636 C 4.008666 -2.529448 0.309014 C 2.780927 -3.384291 0.591911 H 2.631488 -3.454334 1.677703 H 2.887988 -4.407790 0.208055 C 1.570136 -2.670312 -0.043432 C 4.945383 -2.513456 1.502927 H 4.409903 -2.253099 2.422394 H 5.782756 -1.815556 1.361817 H 5.361879 -3.523528 1.630273 C 4.786588 -2.992503 -0.913796 H 5.131231 -4.022265 -0.741440 H 5.673259 -2.365607 -1.061630 H 4.185379 -2.980068 -1.830367 C 1.310208 -3.173866 -1.470625 H 1.232325 -4.270537 -1.456561 H 2.123079 -2.893231 -2.150229 H 0.388560 -2.747667 -1.884653 C 0.367027 -2.896263 0.868694 C -0.658865 -3.782725 0.525113 H -0.675193 -4.249356 -0.458691 C -1.691234 -4.068572 1.419779 H -2.482841 -4.760507 1.122860 C -1.717781 -3.467702 2.676547 H -2.529295 -3.686152 3.374842 C -0.695347 -2.588793 3.035256 H -0.702745 -2.102231 4.013066 C 0.339106 -2.317545 2.144310 H 1.122287 -1.617588 2.439279 C 4.244913 -0.010132 0.052066 C 4.517307 0.658625 1.275124 C 5.539557 1.612528 1.295545 H 5.753846 2.127817 2.233285 C 6.279564 1.918582 0.165944 H 7.087283 2.652702 0.214398 C 5.962060 1.302177 -1.033082 H 6.514223 1.570953 -1.935600 C 4.945971 0.344171 -1.131843 C 3.765449 0.469870 2.583443 H 2.974348 -0.279097 2.428753 C 4.670075 0.025941 3.738868 H 5.274907 -0.860784 3.514327 H 4.058093 -0.192292 4.627576 H 5.366072 0.831571 4.019031 C 3.087833 1.781646 2.989647 H 2.442775 1.616097 3.865294 H 2.457820 2.181953 2.190033 H 3.838397 2.540819 3.259988 C 4.652817 -0.157459 -2.538199 H 3.829110 -0.882716 -2.495779 C 4.171480 1.008997 -3.407056 H 3.314483 1.517950 -2.954601 H 3.841940 0.639666 -4.388731 H 4.977355 1.743016 -3.567287 C 5.861937 -0.792536 -3.231314 H 6.646055 -0.044220 -3.425831 H 5.556335 -1.199508 -4.207246 H 6.323565 -1.606874 -2.659212 C 1.150652 2.169888 -1.168659 C -0.393099 1.992448 -1.374852 H 1.661576 2.189599 -2.138774 H -0.917226 2.669840 -0.691778 H -0.561950 2.239562 -2.431179 C 1.681616 3.206179 -0.253768 C 3.038649 3.538882 -0.390252 C 0.928498 3.880921 0.718387 C 3.626706 4.505285 0.419666 H 3.644029 3.017068 -1.135035 C 1.513265 4.855918 1.519167 H -0.120380 3.626822 0.870712 C 2.864761 5.172543 1.376153 H 4.687398 4.736337 0.298759 H 0.907770 5.368909 2.269969 H 3.320424 5.936361 2.010677 C -8.312726 1.324651 0.081173 C -9.119053 2.427757 0.399850 C -8.905347 0.236178 -0.580377 C -10.464675 2.459332 0.043808 H -8.676125 3.276514 0.928300 C -10.249205 0.267216 -0.935201 H -8.309913 -0.655648 -0.789162 C -11.034289 1.380280 -0.629624 H -11.073156 3.331187 0.296093 H -10.693311 -0.591808 -1.443978 H -12.091101 1.399922 -0.906045 H -6.613650 2.034749 1.247252 F2 E= -3191.62683510 A.U. Ru 0.650303 -1.094277 -0.255714 Cl -0.314428 1.088747 -0.432178 Cl 1.498817 -3.313512 -0.002210 C -5.627056 2.020316 -1.028538 C -3.534900 -2.323221 0.159553 H -3.338822 -2.807623 1.126696 C -4.822292 -1.491113 0.107636 H -5.346009 -1.380896 1.067130 C -4.388297 -0.098946 -0.446378 H -4.064524 0.476223 0.435175 C -5.423715 0.698584 -1.166172 H -6.092981 0.156864 -1.841478 C -1.078878 -2.004718 -0.568698 H -1.027748 -3.045217 -0.228450 C -2.399356 -1.351530 -0.230088 H -2.222851 -0.743048 0.670011 C -3.110759 -0.437391 -1.221761 H -3.354880 -0.967858 -2.161372 H -2.517774 0.447884 -1.476463 C -3.754671 -3.405287 -0.875218 C -5.723699 -2.264587 -0.827398 O -5.026080 -3.313758 -1.381206 O -2.994670 -4.238123 -1.258183 O -6.862091 -2.065683 -1.107924 C 1.624289 -0.430832 1.306911 N 2.718029 0.298550 1.393947 C 3.096501 0.674231 2.813246 C 1.823523 0.291821 3.570534 H 1.198744 1.184964 3.697955 H 2.042569 -0.101075 4.572803 C 1.084741 -0.748125 2.708037 C 3.373586 2.159718 2.953760 H 2.511356 2.762570 2.646183 H 4.253728 2.464657 2.371604 H 3.578940 2.373990 4.013041 C 4.338642 -0.083289 3.264859 H 4.549848 0.172966 4.313011 H 5.208490 0.216797 2.664716 H 4.226469 -1.170779 3.196347 C 1.549760 -2.162315 3.085635 H 1.286289 -2.354966 4.136015 H 2.636482 -2.262404 2.983259 H 1.108159 -2.927317 2.436860 C -0.433473 -0.605434 2.839366 C -1.249653 -1.686380 3.193017 H -0.821370 -2.680607 3.315927 C -2.618200 -1.514665 3.407987 H -3.226077 -2.371697 3.709097 C -3.202860 -0.260860 3.251678 H -4.272754 -0.122014 3.425447 C -2.407971 0.820756 2.870774 H -2.853085 1.806178 2.718136 C -1.041511 0.647082 2.672037 H -0.442608 1.502830 2.357414 C 3.626628 0.644792 0.313374 C 3.599291 1.943239 -0.260094 C 4.629263 2.294714 -1.139149 H 4.616984 3.291220 -1.584229 C 5.647694 1.415926 -1.469479 H 6.447178 1.724642 -2.147114 C 5.621862 0.130350 -0.953957 H 6.398325 -0.580095 -1.243691 C 4.621573 -0.291646 -0.071378 C 2.503264 2.980945 -0.076138 H 1.744665 2.566782 0.603753 C 3.015848 4.317993 0.469034 H 3.585025 4.226996 1.402178 H 2.166072 4.993371 0.653208 H 3.667342 4.817727 -0.264537 C 1.811659 3.244363 -1.417515 H 0.929448 3.884665 -1.265804 H 1.468059 2.317683 -1.887427 H 2.489109 3.762080 -2.114468 C 4.666351 -1.755513 0.337186 H 3.799955 -1.976322 0.976480 C 4.537328 -2.640027 -0.906261 H 3.638997 -2.392587 -1.482903 H 4.446760 -3.695559 -0.614251 H 5.418232 -2.536046 -1.559024 C 5.949529 -2.140415 1.077806 H 6.828341 -2.047339 0.420879 H 5.893426 -3.192600 1.396289 H 6.138494 -1.526807 1.967050 C 0.955201 -1.323389 -2.196014 C -0.500325 -1.892608 -2.026213 H 1.669549 -2.143356 -2.345102 H -1.183125 -1.278856 -2.619802 H -0.447715 -2.929458 -2.382870 C 1.234559 -0.182280 -3.096385 C 2.583766 0.084652 -3.381675 C 0.258208 0.629762 -3.690026 C 2.946016 1.125242 -4.230555 H 3.358609 -0.529554 -2.916307 C 0.619988 1.662607 -4.549091 H -0.797881 0.464253 -3.476202 C 1.963814 1.915615 -4.824643 H 4.003211 1.316781 -4.427599 H -0.157745 2.280189 -5.004173 H 2.242621 2.729305 -5.498185 C -4.887239 2.974536 -0.185817 C -5.594288 4.006356 0.455571 C -3.494543 2.924718 -0.010876 C -4.943411 4.926200 1.271489 H -6.676657 4.075137 0.316155 C -2.840533 3.852459 0.797131 H -2.892921 2.175526 -0.524834 C -3.560930 4.851337 1.449317 H -5.517745 5.712249 1.767938 H -1.754227 3.786860 0.900401 H -3.047914 5.579358 2.082432 H -6.471443 2.450716 -1.578897 F3 E= -3191.62593632 A.U. Ru -1.001769 0.945503 0.306908 Cl -0.384862 0.491206 -1.950528 H 5.140924 -0.273074 -2.172514 H 6.461854 -2.095809 -2.785301 H 8.133162 -3.861469 -2.298538 H 9.217093 -3.968498 -0.055307 H 8.615094 -2.285831 1.681885 H 6.949425 -0.534066 1.199402 Cl -1.506134 1.576295 2.564090 C 5.552305 -0.195486 -1.158922 C 6.576067 -1.190072 -0.831129 C 6.934504 -2.140419 -1.799997 C 7.873415 -3.132274 -1.527319 C 8.480011 -3.192618 -0.274689 C 8.140439 -2.249828 0.698242 C 7.201494 -1.262055 0.425471 C 3.962189 3.116694 -0.445504 H 4.585863 3.637093 -1.188185 C 2.511831 3.613734 -0.371262 H 2.219921 4.312428 -1.167441 C 1.622058 2.328612 -0.413939 C 0.370619 2.354485 0.422512 H 0.545366 2.641914 1.468275 C 5.044150 0.741690 -0.346365 H 5.417970 0.850570 0.675982 C 3.885928 1.597007 -0.731715 C 2.583949 1.212126 -0.030011 C 4.525328 3.454451 0.922131 C 2.437564 4.359548 0.938527 O 3.599432 4.168934 1.643935 O 5.591566 3.190963 1.378307 O 1.546087 5.018887 1.370477 C -1.087842 -0.944496 0.862313 N -2.116207 -1.770870 0.838366 C -1.814100 -3.146384 1.413781 C -0.542332 -2.851011 2.197410 H 0.134669 -3.714581 2.229852 H -0.810971 -2.588049 3.231881 C 0.123641 -1.625689 1.537433 C -1.604353 -4.166404 0.303529 H -0.834922 -3.859065 -0.414331 H -2.544702 -4.349757 -0.228812 H -1.286311 -5.116728 0.755944 C -2.919130 -3.637158 2.329377 H -2.630222 -4.623938 2.719954 H -3.876487 -3.748551 1.800605 H -3.055200 -2.964611 3.182653 C 0.726221 -0.739854 2.634409 H 1.411837 -1.335275 3.252564 H -0.060817 -0.330342 3.277242 H 1.282535 0.108025 2.216480 C 1.208752 -2.059721 0.545740 C 2.483255 -2.404457 1.023139 H 2.708540 -2.337793 2.088411 C 3.488913 -2.824773 0.158092 H 4.478773 -3.066484 0.552342 C 3.244690 -2.914974 -1.211797 H 4.040744 -3.233573 -1.888463 C 1.985781 -2.581081 -1.699255 H 1.774739 -2.627120 -2.770197 C 0.980472 -2.162908 -0.827086 H 0.024026 -1.854967 -1.245091 C -3.456593 -1.511809 0.332803 C -3.790032 -1.842899 -1.006217 C -5.136233 -1.796730 -1.384911 H -5.397530 -2.055204 -2.412460 C -6.134676 -1.418821 -0.503709 H -7.179463 -1.403354 -0.822820 C -5.786375 -1.033961 0.780706 H -6.564745 -0.699279 1.468996 C -4.462145 -1.064200 1.230649 C -2.806534 -2.170735 -2.116301 H -1.792570 -2.142713 -1.697947 C -3.041713 -3.541344 -2.756366 H -3.044714 -4.369741 -2.036844 H -2.255245 -3.744430 -3.499326 H -4.004671 -3.566234 -3.289608 C -2.893262 -1.101952 -3.210403 H -2.078993 -1.237030 -3.937614 H -2.802520 -0.090356 -2.801597 H -3.848950 -1.175910 -3.752470 C -4.235188 -0.553578 2.644809 H -3.161047 -0.607758 2.876178 C -4.643012 0.920252 2.732727 H -4.119646 1.528095 1.987034 H -4.380330 1.328942 3.718995 H -5.729249 1.035779 2.591165 C -5.028465 -1.330602 3.701457 H -6.108668 -1.142863 3.600630 H -4.736114 -0.994335 4.708005 H -4.883128 -2.416762 3.648590 C -2.243350 2.416075 -0.200036 C -0.864314 3.146320 -0.169912 H -2.842522 2.684398 0.678709 H -0.596430 3.457706 -1.185435 H -0.987423 3.992653 0.519035 C -3.070644 2.342603 -1.424117 C -4.387473 1.878618 -1.268849 C -2.641425 2.704143 -2.709193 C -5.242839 1.766223 -2.360223 H -4.737028 1.586704 -0.275643 C -3.501488 2.605328 -3.797568 H -1.619337 3.047303 -2.868312 C -4.804038 2.133388 -3.630646 H -6.257339 1.389276 -2.213009 H -3.147466 2.893169 -4.790171 H -5.473290 2.052614 -4.490440 H 2.211250 0.227346 -0.339556 H 2.742524 1.182841 1.063927 H 3.717916 1.490816 -1.816601 H 1.339248 2.166028 -1.462435 F4 E= -3191.62588810 A.U. Ru -0.577041 -1.098597 -0.085045 Cl 0.472916 0.230908 1.602427 H 6.527218 1.761722 -0.842908 H 7.000853 3.326754 0.844499 H 6.262576 4.798370 2.690206 H 4.031925 4.449796 3.753380 H 2.539946 2.628450 2.900026 H 3.236627 1.220047 1.055789 Cl -1.487867 -2.543710 -1.768597 C 5.744164 1.277452 -0.249036 C 5.211475 2.118925 0.832184 C 6.020946 3.169083 1.303425 C 5.607288 3.996207 2.341907 C 4.359872 3.802585 2.936419 C 3.531541 2.785037 2.467227 C 3.945114 1.959950 1.424024 C 4.759937 -2.377945 0.237938 H 5.524701 -2.574007 1.004311 C 3.402877 -3.049049 0.503893 H 3.312484 -3.542097 1.481962 C 2.342900 -1.912006 0.354599 C 0.970724 -2.326249 -0.105614 H 0.965944 -2.949077 -1.009426 C 5.458503 0.003261 -0.574192 H 6.003858 -0.439159 -1.412690 C 4.458476 -0.865456 0.110595 C 3.060976 -0.887624 -0.512658 C 5.234367 -3.025800 -1.048155 C 3.297255 -4.116441 -0.558108 O 4.345712 -4.001496 -1.434848 O 6.211157 -2.796790 -1.686735 O 2.461458 -4.953427 -0.689648 C -1.211480 0.353935 -1.256069 N -2.411903 0.901314 -1.293762 C -2.623122 1.794053 -2.507002 C -1.524313 1.254010 -3.410934 H -1.209906 1.986374 -4.164564 H -1.898593 0.359403 -3.932305 C -0.385916 0.830510 -2.471487 C -2.448293 3.260108 -2.128388 H -1.515111 3.453731 -1.587145 H -3.296044 3.589735 -1.513778 H -2.443661 3.868040 -3.044465 C -3.987911 1.619273 -3.141639 H -4.052380 2.304383 -3.999810 H -4.800392 1.874893 -2.447020 H -4.135371 0.600532 -3.514054 C 0.472342 -0.269956 -3.103991 H 0.942488 0.121023 -4.017153 H -0.129415 -1.153866 -3.346689 H 1.275398 -0.578648 -2.424509 C 0.524582 2.023679 -2.151940 C 1.101314 2.723431 -3.222422 H 0.895575 2.419012 -4.251741 C 1.944090 3.808401 -3.002784 H 2.380860 4.332917 -3.856115 C 2.231072 4.222389 -1.702191 H 2.893581 5.072449 -1.524606 C 1.672913 3.530578 -0.632881 H 1.901663 3.827183 0.392313 C 0.833371 2.437443 -0.855690 H 0.444607 1.890252 0.004281 C -3.469890 0.791192 -0.304163 C -3.476174 1.672072 0.808340 C -4.611636 1.698726 1.625396 H -4.626043 2.379647 2.478146 C -5.703345 0.880268 1.390704 H -6.582115 0.929707 2.038050 C -5.655599 -0.020951 0.339106 H -6.498031 -0.694910 0.172383 C -4.558325 -0.094621 -0.525297 C -2.323906 2.562746 1.240381 H -1.475843 2.387090 0.565842 C -2.670103 4.053618 1.210352 H -3.022405 4.399044 0.231215 H -1.781294 4.646543 1.475516 H -3.453435 4.290396 1.947340 C -1.882289 2.193789 2.660701 H -0.950394 2.721591 2.912795 H -1.690480 1.120435 2.768157 H -2.645341 2.490395 3.397373 C -4.633255 -1.170801 -1.596974 H -3.724461 -1.120164 -2.213486 C -4.653858 -2.559197 -0.952304 H -3.775355 -2.721866 -0.320576 H -4.637392 -3.337293 -1.729489 H -5.561918 -2.700863 -0.345065 C -5.874567 -1.044053 -2.488098 H -6.788123 -1.306880 -1.932517 H -5.800052 -1.746412 -3.332397 H -6.020670 -0.035574 -2.894387 C -1.367235 -2.360003 1.230305 C 0.054411 -2.967780 1.015088 H -2.125231 -2.970254 0.725266 H 0.609817 -2.915467 1.958149 H -0.108796 -3.998267 0.673488 C -1.831818 -1.883539 2.552753 C -3.195723 -1.570576 2.670008 C -1.013340 -1.715230 3.678618 C -3.721468 -1.087684 3.864108 H -3.847820 -1.687569 1.801872 C -1.541159 -1.244008 4.875554 H 0.052764 -1.934129 3.619008 C -2.895588 -0.923178 4.974010 H -4.783097 -0.838119 3.922622 H -0.885317 -1.119238 5.740264 H -3.303999 -0.547625 5.915181 H 2.563086 0.091164 -0.499153 H 3.122086 -1.212760 -1.567090 H 4.340603 -0.505542 1.145512 H 2.239289 -1.454323 1.347556 F-G1 E= -3191.61206053 A.U. Ru 0.828229 0.310066 -0.589599 Cl 0.103751 0.553999 1.681105 Cl 1.229594 -0.009490 -2.933898 C -7.021653 1.323482 0.577589 C -2.582455 -0.695157 0.129294 H -1.807828 -1.087870 0.807575 C -3.988661 -0.682140 0.726480 H -4.032194 -0.818364 1.814557 C -4.605709 0.705144 0.323565 H -4.496655 1.355192 1.205977 C -6.044223 0.669552 -0.064809 H -6.293382 0.064295 -0.944630 C -1.148083 0.980781 -1.241671 H -1.238467 0.499052 -2.221626 C -2.280350 0.750905 -0.277795 H -2.040277 1.277053 0.657609 C -3.651978 1.230218 -0.761539 H -3.894818 0.787804 -1.744993 H -3.716556 2.322335 -0.872262 C -2.710992 -1.643395 -1.038251 C -4.673590 -1.864383 0.085160 O -3.900238 -2.320386 -0.960570 O -1.953000 -1.840593 -1.937291 O -5.711821 -2.376485 0.353721 C 2.071813 -1.221013 -0.276133 N 3.391532 -1.234854 -0.151528 C 4.011186 -2.613062 -0.277022 C 2.806479 -3.470088 0.094664 H 2.782650 -3.602372 1.186241 H 2.841221 -4.469583 -0.359749 C 1.558718 -2.679322 -0.352291 C 5.186218 -2.821027 0.662489 H 4.885224 -2.812565 1.715190 H 5.963074 -2.057471 0.508182 H 5.633870 -3.802835 0.450958 C 4.493245 -2.892128 -1.702434 H 4.690640 -3.969919 -1.796142 H 5.428890 -2.367070 -1.919522 H 3.756777 -2.614392 -2.463452 C 1.147873 -3.033277 -1.788862 H 1.033454 -4.123952 -1.872425 H 1.887793 -2.702732 -2.522343 H 0.204110 -2.550192 -2.066161 C 0.414056 -2.953529 0.624944 C -0.713155 -3.698313 0.257982 H -0.829409 -4.052174 -0.765164 C -1.717750 -3.986649 1.182344 H -2.587573 -4.567740 0.866365 C -1.615572 -3.531736 2.495349 H -2.404997 -3.751699 3.218118 C -0.493145 -2.798385 2.877861 H -0.400117 -2.423007 3.899236 C 0.509507 -2.521592 1.953704 H 1.368601 -1.927753 2.269156 C 4.172136 -0.045132 0.125487 C 4.344661 0.334417 1.479094 C 5.003576 1.536848 1.752372 H 5.117681 1.851928 2.791419 C 5.517125 2.331023 0.740239 H 6.016280 3.273021 0.976412 C 5.396900 1.911732 -0.575085 H 5.827201 2.521804 -1.371420 C 4.734208 0.728792 -0.917745 C 3.939681 -0.509972 2.676561 H 3.451181 -1.419993 2.299241 C 5.179812 -0.923480 3.479710 H 5.977422 -1.340178 2.850140 H 4.910523 -1.673767 4.239657 H 5.602546 -0.057303 4.011723 C 2.949970 0.185974 3.607058 H 2.727266 -0.463666 4.468364 H 2.005651 0.409982 3.095838 H 3.367346 1.124717 4.004517 C 4.772749 0.313582 -2.377014 H 4.073340 -0.520516 -2.514661 C 4.343354 1.403101 -3.357193 H 3.284794 1.659009 -3.233495 H 4.458409 1.033405 -4.387454 H 4.957533 2.312555 -3.266048 C 6.198508 -0.134422 -2.727113 H 6.871738 0.736031 -2.778296 H 6.222741 -0.633330 -3.708526 H 6.623839 -0.818656 -1.978592 C 1.706222 1.951086 -0.779205 C -0.401758 2.179482 -1.192103 H 2.045726 2.107104 -1.814155 H -0.569653 2.867490 -0.358439 H -0.069752 2.615767 -2.137167 C 2.171232 3.050352 0.070182 C 2.836607 4.099835 -0.596497 C 2.042286 3.127434 1.466961 C 3.346006 5.188702 0.100032 H 2.957480 4.043241 -1.681487 C 2.552720 4.217440 2.163095 H 1.529562 2.320995 1.988958 C 3.204957 5.248559 1.486739 H 3.856697 5.990832 -0.437718 H 2.443219 4.259460 3.249427 H 3.605011 6.101425 2.041037 C -8.448717 1.288171 0.243386 C -9.294855 2.304362 0.712538 C -9.011739 0.257477 -0.527672 C -10.651512 2.310399 0.399566 H -8.874895 3.105884 1.326574 C -10.366312 0.263247 -0.840267 H -8.383336 -0.572743 -0.858236 C -11.192141 1.291547 -0.382590 H -11.291154 3.114722 0.770957 H -10.786259 -0.550587 -1.436358 H -12.257161 1.290799 -0.626252 H -6.748933 1.958056 1.430062 F-G2 E= -3191.61210271 A.U. Ru -0.556894 0.813543 0.199594 Cl 0.566078 -0.897118 -1.078832 Cl -1.381239 2.465621 1.720007 C 5.911643 -1.007703 -2.028060 C 3.555981 2.267234 0.858478 H 3.366792 2.243989 1.940627 C 4.892613 1.652397 0.424944 H 5.481306 1.199986 1.235157 C 4.528496 0.588585 -0.653221 H 4.274925 -0.321285 -0.087412 C 5.590358 0.238653 -1.641302 H 6.177961 1.062806 -2.056546 C 1.133991 2.168445 0.014794 H 0.945221 2.891088 0.814243 C 2.472312 1.482404 0.082520 H 2.347634 0.541384 0.642336 C 3.203391 1.122581 -1.205603 H 3.365539 2.016284 -1.836706 H 2.659847 0.381982 -1.802799 C 3.658367 3.715943 0.433970 C 5.679918 2.825172 -0.115970 O 4.893463 3.952730 -0.116081 O 2.845355 4.580183 0.524265 O 6.802867 2.857032 -0.507117 C -1.420753 -0.693300 1.144516 N -2.385366 -1.534658 0.814523 C -2.484202 -2.752773 1.711068 C -1.212963 -2.611400 2.555003 H -0.431897 -3.256422 2.135190 H -1.372753 -2.927956 3.595273 C -0.796556 -1.135536 2.472490 C -2.442905 -4.042052 0.909056 H -1.552100 -4.097506 0.271283 H -3.340873 -4.152717 0.287908 H -2.415174 -4.887710 1.612181 C -3.773893 -2.758176 2.523733 H -3.787400 -3.655922 3.158347 H -4.646728 -2.805946 1.858099 H -3.881877 -1.884460 3.174892 C -1.497036 -0.346445 3.592878 H -1.057597 -0.635125 4.559066 H -2.566110 -0.582753 3.625573 H -1.409220 0.738033 3.450028 C 0.721912 -0.935549 2.540216 C 1.285703 0.094395 3.306489 H 0.644864 0.823815 3.800619 C 2.667950 0.198412 3.468498 H 3.073902 0.992024 4.100953 C 3.519547 -0.710878 2.847639 H 4.601216 -0.643100 2.987826 C 2.977641 -1.709832 2.038310 H 3.627846 -2.415603 1.516751 C 1.598105 -1.815373 1.887564 H 1.205770 -2.595439 1.235307 C -3.397839 -1.305243 -0.199517 C -3.325440 -1.916997 -1.478127 C -4.409149 -1.747924 -2.348880 H -4.368203 -2.223434 -3.330958 C -5.518293 -0.990593 -2.009376 H -6.347597 -0.877625 -2.711576 C -5.552450 -0.361392 -0.775934 H -6.409218 0.262473 -0.514490 C -4.513785 -0.500756 0.149232 C -2.154545 -2.716385 -2.031697 H -1.350081 -2.717092 -1.284179 C -2.536052 -4.154963 -2.397282 H -3.017066 -4.703785 -1.578762 H -1.637539 -4.715158 -2.699185 H -3.229364 -4.171999 -3.252631 C -1.583173 -2.051329 -3.286982 H -0.683923 -2.590483 -3.620198 H -1.279135 -1.017372 -3.094805 H -2.309899 -2.062998 -4.114520 C -4.675720 0.252013 1.459306 H -3.799322 0.049656 2.087188 C -4.711481 1.760076 1.221010 H -3.795851 2.105307 0.732969 H -4.792687 2.292641 2.180538 H -5.573252 2.046699 0.597974 C -5.936610 -0.169106 2.220341 H -6.843696 0.165840 1.693742 H -5.949407 0.302079 3.215386 H -6.018124 -1.255440 2.355899 C -1.413824 1.326252 -1.372293 C 0.418704 2.395803 -1.184655 H -1.164310 0.674087 -2.225540 H 0.815854 1.984451 -2.116681 H -0.147760 3.324473 -1.268504 C -2.510391 2.244152 -1.692910 C -3.397038 1.810780 -2.695051 C -2.747818 3.482098 -1.071766 C -4.512294 2.569000 -3.036066 H -3.215754 0.853539 -3.189560 C -3.840724 4.254635 -1.443423 H -2.082272 3.816314 -0.274211 C -4.732807 3.797142 -2.415600 H -5.203807 2.203940 -3.798853 H -4.007656 5.218655 -0.957692 H -5.598381 4.403831 -2.692762 C 5.282433 -2.272085 -1.609236 C 6.092127 -3.392430 -1.355930 C 3.892643 -2.419573 -1.474109 C 5.538374 -4.600866 -0.944391 H 7.175548 -3.303499 -1.473919 C 3.336708 -3.632275 -1.072535 H 3.221177 -1.592319 -1.703993 C 4.155752 -4.725698 -0.797233 H 6.189714 -5.454725 -0.742107 H 2.249770 -3.709942 -0.987534 H 3.720516 -5.677359 -0.482575 H 6.764233 -1.114867 -2.708387 F-G3 E= -3191.60714513 A.U. Ru 0.846885 -0.507294 0.200553 Cl 1.929571 -1.752542 1.948537 H -4.882173 1.528044 -0.105643 H -6.007477 3.650106 -0.380116 H -8.097925 4.984124 -0.408566 H -10.308085 3.837734 -0.523497 H -10.402397 1.348414 -0.583426 H -8.317312 0.019451 -0.528168 Cl -0.317881 0.409474 -1.691038 C -5.753907 0.986823 -0.489981 C -7.011030 1.742861 -0.492854 C -6.975602 3.144080 -0.432932 C -8.148963 3.893358 -0.449963 C -9.385115 3.253153 -0.515540 C -9.436530 1.858710 -0.554592 C -8.264584 1.110656 -0.538761 C -4.434297 -2.475889 -0.293308 H -4.733858 -3.204008 -1.059683 C -3.088152 -2.756555 0.379834 H -2.625806 -3.718727 0.113745 C -2.166640 -1.570923 0.000421 C -0.977026 -1.421736 0.913189 H -0.570555 -2.369768 1.284311 C -5.596311 -0.269800 -0.928258 H -6.456313 -0.799841 -1.350093 C -4.315920 -1.038025 -0.895865 C -3.153141 -0.418856 -0.129142 C -5.441198 -2.553543 0.832751 C -3.425120 -2.810463 1.856730 O -4.781999 -2.684099 2.030100 O -6.628016 -2.509740 0.775455 O -2.693746 -2.944854 2.784825 C 2.549378 -0.675612 -0.786036 N 3.742325 -0.127224 -0.647571 C 4.847258 -0.865791 -1.375832 C 4.121372 -2.150990 -1.801072 H 4.343479 -2.940615 -1.072644 H 4.458599 -2.507436 -2.784610 C 2.624091 -1.817003 -1.800593 C 6.005185 -1.197792 -0.450970 H 5.676794 -1.767496 0.426781 H 6.521533 -0.287806 -0.120202 H 6.729529 -1.811027 -1.007444 C 5.405660 -0.042079 -2.531671 H 6.186981 -0.624934 -3.040184 H 5.868891 0.880564 -2.154079 H 4.651272 0.232663 -3.275555 C 2.221182 -1.262275 -3.178611 H 2.191040 -2.093490 -3.898782 H 2.953743 -0.532812 -3.539648 H 1.245908 -0.760224 -3.148686 C 1.699922 -2.968819 -1.391747 C 0.443645 -3.134417 -1.992480 H 0.110054 -2.440169 -2.762513 C -0.402483 -4.177852 -1.615617 H -1.366827 -4.292727 -2.117467 C -0.018728 -5.068163 -0.617139 H -0.678891 -5.886704 -0.319732 C 1.220740 -4.906565 0.000309 H 1.530014 -5.584606 0.798331 C 2.067227 -3.873395 -0.385763 H 3.016538 -3.756178 0.135792 C 4.014735 1.150453 -0.017575 C 4.576205 1.239866 1.282614 C 4.938758 2.507616 1.754833 H 5.381814 2.586160 2.749610 C 4.745235 3.657980 1.007179 H 5.044585 4.631624 1.402324 C 4.145785 3.558934 -0.237819 H 3.956612 4.464192 -0.817817 C 3.768736 2.324554 -0.775433 C 4.784687 0.089217 2.255991 H 4.405596 -0.831591 1.793138 C 6.251909 -0.090493 2.660563 H 6.934501 -0.182675 1.807128 H 6.360933 -0.994195 3.279846 H 6.600603 0.760156 3.267002 C 3.968772 0.301621 3.534624 H 4.058808 -0.579908 4.186551 H 2.901816 0.426985 3.321421 H 4.325995 1.177606 4.098777 C 3.090578 2.361376 -2.134457 H 2.857370 1.333328 -2.438087 C 1.761537 3.110828 -2.051432 H 1.084530 2.638777 -1.332987 H 1.258988 3.099092 -3.030175 H 1.912439 4.161379 -1.757154 C 3.973901 3.000529 -3.209408 H 4.104434 4.078110 -3.024281 H 3.497874 2.898423 -4.196924 H 4.975198 2.553115 -3.264548 C 0.783108 0.961843 1.344189 C -0.807486 -0.317188 1.792995 H 1.380403 0.821979 2.259311 H -0.373108 -0.531130 2.772706 H -1.532807 0.497884 1.744691 C 0.350771 2.354442 1.185328 C 1.186917 3.320122 1.772834 C -0.778373 2.786638 0.471190 C 0.928746 4.677897 1.613163 H 2.066229 2.993580 2.333777 C -1.053308 4.142195 0.344673 H -1.420920 2.050143 -0.008708 C -0.196288 5.092793 0.903573 H 1.604425 5.413447 2.055631 H -1.938201 4.462868 -0.209885 H -0.410701 6.157996 0.788460 H -2.710865 0.433947 -0.658828 H -3.494933 -0.079445 0.865516 H -3.981288 -1.184797 -1.939481 H -1.789997 -1.792296 -1.009903 F-G4 E= -3191.60529525 A.U. Ru 0.462457 -0.501339 0.125719 Cl 1.102979 -1.426656 2.253408 H -6.869258 2.046859 -2.110021 H -6.708760 1.127474 0.977023 H -5.693896 2.159945 2.993433 H -3.890409 3.866003 2.750473 H -3.134142 4.545321 0.478015 H -4.142636 3.496212 -1.535971 Cl -0.276083 0.097575 -2.082653 C -6.037509 1.541480 -1.603269 C -5.480967 2.231294 -0.412669 C -5.924448 1.880185 0.870192 C -5.353414 2.462610 2.000402 C -4.345387 3.416418 1.864727 C -3.923604 3.799055 0.591338 C -4.491630 3.214591 -0.539016 C -4.977087 -1.800209 -0.807530 H -5.316042 -2.611796 -1.466221 C -3.774605 -2.140878 0.080969 H -3.451261 -3.191522 0.043427 C -2.632293 -1.188596 -0.357527 C -1.565523 -1.005217 0.691677 H -1.360079 -1.895384 1.297570 C -5.655297 0.355612 -2.094117 H -6.221723 -0.024243 -2.951433 C -4.543537 -0.543601 -1.637398 C -3.399146 0.040459 -0.815532 C -6.091511 -1.505818 0.168117 C -4.273382 -1.872658 1.486876 O -5.597191 -1.508970 1.449567 O -7.238122 -1.281060 -0.053101 O -3.683666 -1.949059 2.516917 C 2.238163 -1.097400 -0.489599 N 3.473343 -0.696889 -0.248849 C 4.529433 -1.733733 -0.576054 C 3.662955 -2.969447 -0.866149 H 3.625393 -3.596406 0.033001 H 4.082095 -3.582181 -1.676671 C 2.266355 -2.441415 -1.216177 C 5.441274 -2.002405 0.608707 H 4.875285 -2.282491 1.505641 H 6.069724 -1.131413 0.833231 H 6.108226 -2.837794 0.348438 C 5.406965 -1.288567 -1.740702 H 6.162391 -2.063265 -1.935899 H 5.936428 -0.359682 -1.484846 H 4.848181 -1.121573 -2.667164 C 2.184868 -2.161445 -2.727349 H 2.101211 -3.119078 -3.262399 H 3.090819 -1.658328 -3.081275 H 1.330258 -1.519150 -2.976902 C 1.101772 -3.331070 -0.767610 C -0.053829 -3.451846 -1.552903 H -0.137230 -2.902469 -2.489495 C -1.116110 -4.261407 -1.150496 H -1.994577 -4.351171 -1.794841 C -1.055058 -4.952570 0.055836 H -1.885145 -5.588053 0.374402 C 0.078960 -4.826512 0.857198 H 0.135025 -5.345600 1.816206 C 1.142449 -4.029892 0.447521 H 2.002350 -3.929548 1.108951 C 3.862400 0.651992 0.112644 C 4.248470 0.994963 1.433894 C 4.751728 2.283080 1.657297 H 5.063707 2.552506 2.668439 C 4.855272 3.221970 0.643322 H 5.257785 4.216638 0.849243 C 4.418749 2.890153 -0.629060 H 4.461619 3.635691 -1.425335 C 3.916154 1.619731 -0.924404 C 4.116780 0.112177 2.665593 H 3.658805 -0.838535 2.362229 C 5.456886 -0.144591 3.362069 H 6.229738 -0.541925 2.692863 H 5.319320 -0.863493 4.184411 H 5.854327 0.781681 3.805792 C 3.167938 0.743832 3.688275 H 3.008355 0.051511 4.528096 H 2.182271 0.948281 3.256590 H 3.579502 1.681350 4.094934 C 3.439309 1.397906 -2.349349 H 3.071540 0.368405 -2.437293 C 2.263685 2.318963 -2.674262 H 1.428640 2.159025 -1.985278 H 1.891946 2.112694 -3.689048 H 2.562104 3.378171 -2.628398 C 4.553701 1.609692 -3.377918 H 4.849817 2.669159 -3.426504 H 4.197623 1.328271 -4.381144 H 5.457409 1.025392 -3.159832 C 0.467434 1.189076 0.904219 C -1.346636 0.232663 1.355211 H 0.896219 1.199469 1.918902 H -1.071897 0.184018 2.411749 H -1.927168 1.102681 1.039518 C 0.293626 2.544300 0.370597 C 1.210931 3.501109 0.841282 C -0.651105 2.934682 -0.590694 C 1.216995 4.794832 0.329745 H 1.949002 3.208931 1.592418 C -0.661452 4.236030 -1.077322 H -1.366710 2.206351 -0.965817 C 0.278050 5.167281 -0.630404 H 1.955628 5.515240 0.688582 H -1.404080 4.524089 -1.825243 H 0.273216 6.184836 -1.028513 H -2.776500 0.720563 -1.408962 H -3.781649 0.592181 0.055114 H -4.086532 -0.959447 -2.552216 H -2.169788 -1.651353 -1.242723 G1 E= -3191.62040491 A.U. Ru 0.985671 -0.675773 0.087572 Cl -0.298661 1.234166 -0.604389 Cl 1.814006 -2.647257 1.131854 C -6.049634 1.362712 -0.222681 C -3.171920 -2.396952 1.107027 H -2.784525 -2.630932 2.108478 C -4.530295 -1.689885 1.091013 H -4.953341 -1.471980 2.081773 C -4.326203 -0.375280 0.278392 H -3.993930 0.382566 1.005040 C -5.526945 0.146422 -0.432383 H -5.980462 -0.511598 -1.180823 C -1.010608 -2.157796 -0.245297 H -0.614674 -3.002901 0.324481 C -2.202202 -1.462314 0.341468 H -1.847433 -0.736227 1.093851 C -3.124463 -0.707248 -0.608119 H -3.427240 -1.354987 -1.451933 H -2.645895 0.190322 -1.019874 C -3.426098 -3.709939 0.397716 C -5.454918 -2.677753 0.410958 O -4.744296 -3.786311 0.020582 O -2.663751 -4.593038 0.166881 O -6.622145 -2.586634 0.201402 C 2.017853 0.589562 1.144503 N 2.937174 1.516523 0.886011 C 3.164643 2.512941 1.999397 C 2.040006 2.144251 2.971765 H 1.202416 2.836379 2.824508 H 2.356777 2.233621 4.020525 C 1.622674 0.707303 2.629188 C 2.989226 3.942894 1.513731 H 2.010084 4.095912 1.043366 H 3.778815 4.221909 0.804146 H 3.063521 4.616883 2.380089 C 4.566552 2.401334 2.591499 H 4.676162 3.155851 3.383656 H 5.325864 2.609074 1.824396 H 4.778905 1.421375 3.031324 C 2.500078 -0.273113 3.426693 H 2.210236 -0.231519 4.486973 H 3.556620 0.006891 3.360359 H 2.408047 -1.302185 3.056906 C 0.138395 0.442438 2.901631 C -0.290074 -0.746236 3.509491 H 0.422587 -1.545015 3.710188 C -1.622874 -0.928529 3.880909 H -1.916280 -1.853757 4.383117 C -2.563925 0.066359 3.632703 H -3.604013 -0.064302 3.941768 C -2.164660 1.231043 2.976335 H -2.893381 2.012723 2.749283 C -0.833820 1.411847 2.612733 H -0.556482 2.322415 2.081879 C 3.813266 1.546683 -0.263630 C 3.576459 2.422400 -1.354901 C 4.532068 2.471820 -2.376220 H 4.365390 3.149037 -3.216513 C 5.665228 1.672252 -2.363341 H 6.391405 1.730349 -3.177547 C 5.854712 0.783359 -1.317182 H 6.729765 0.130420 -1.317769 C 4.951520 0.700870 -0.252688 C 2.320735 3.255087 -1.568939 H 1.639628 3.077177 -0.725778 C 2.614897 4.752688 -1.696503 H 3.200083 5.154859 -0.860202 H 1.670915 5.316335 -1.751311 H 3.173791 4.968035 -2.620732 C 1.575545 2.806386 -2.831446 H 0.641367 3.378438 -2.933022 H 1.290106 1.748419 -2.792471 H 2.179485 2.981685 -3.735871 C 5.264947 -0.314530 0.832651 H 4.512206 -0.215831 1.622782 C 5.164237 -1.745614 0.306456 H 4.144941 -1.982933 -0.013863 H 5.429333 -2.457784 1.102631 H 5.849067 -1.912297 -0.539919 C 6.646035 -0.085993 1.453130 H 7.448868 -0.333063 0.741185 H 6.778046 -0.742297 2.327170 H 6.801037 0.951883 1.778479 C 2.061677 -0.634779 -1.400443 C -0.513322 -1.927010 -1.486504 H 2.268444 0.376549 -1.775139 H -0.935858 -1.161485 -2.141611 H 0.226299 -2.599949 -1.919209 C 2.700228 -1.633150 -2.240798 C 3.452081 -1.148596 -3.332439 C 2.657109 -3.025862 -2.022247 C 4.135495 -2.017369 -4.173847 H 3.502091 -0.069812 -3.499045 C 3.342401 -3.890711 -2.864923 H 2.111899 -3.410296 -1.158387 C 4.080616 -3.391851 -3.940949 H 4.714757 -1.623798 -5.012162 H 3.305568 -4.966551 -2.679556 H 4.616654 -4.079397 -4.600007 C -7.227927 1.924382 -0.890191 C -7.441541 3.310962 -0.866130 C -8.168373 1.119203 -1.554767 C -8.539508 3.880225 -1.505842 H -6.725346 3.950366 -0.342489 C -9.264791 1.687195 -2.193286 H -8.050084 0.033212 -1.546071 C -9.454176 3.070290 -2.176140 H -8.682471 4.963261 -1.479452 H -9.987133 1.043235 -2.700867 H -10.318926 3.513011 -2.676014 H -5.555240 2.023067 0.500890 G2 E= -3191.62421364 A.U. Ru 0.586759 -0.827521 0.195601 Cl -0.462153 0.788325 -1.242764 Cl 1.121190 -2.408054 1.887363 C -5.809215 1.300097 -2.030117 C -3.756883 -2.182687 0.828617 H -3.556433 -2.138461 1.907859 C -5.026370 -1.451249 0.377022 H -5.577486 -0.941728 1.179887 C -4.561014 -0.434032 -0.705178 H -4.212067 0.446697 -0.145128 C -5.595977 0.021365 -1.680247 H -6.256787 -0.740455 -2.104121 C -1.370353 -2.386131 -0.099236 H -1.139686 -3.033426 0.751608 C -2.604103 -1.544642 0.018960 H -2.343640 -0.624016 0.571875 C -3.300508 -1.099401 -1.261630 H -3.547013 -1.968471 -1.899335 H -2.681337 -0.411797 -1.849210 C -4.006465 -3.628691 0.461282 C -5.915046 -2.553583 -0.158363 O -5.249812 -3.755108 -0.106472 O -3.291971 -4.568407 0.607356 O -7.025725 -2.482280 -0.578508 C 1.426798 0.715343 1.034259 N 2.398775 1.562535 0.704493 C 2.430321 2.837993 1.515223 C 1.132508 2.719363 2.319899 H 0.354867 3.315533 1.828468 H 1.244040 3.107991 3.342039 C 0.754187 1.231738 2.320427 C 2.380003 4.067876 0.622502 H 1.513331 4.047331 -0.049922 H 3.297224 4.167762 0.028046 H 2.296509 4.959127 1.262029 C 3.691312 2.945230 2.368490 H 3.669288 3.901043 2.911357 H 4.587766 2.942223 1.732530 H 3.789772 2.143787 3.108317 C 1.444043 0.540592 3.509902 H 0.957175 0.861825 4.442351 H 2.498584 0.829298 3.568849 H 1.404171 -0.553047 3.428859 C -0.761726 1.009251 2.380517 C -1.316488 0.011139 3.195061 H -0.669049 -0.695928 3.711989 C -2.696628 -0.088621 3.374826 H -3.093879 -0.855597 4.044582 C -3.556112 0.795874 2.729204 H -4.635282 0.739399 2.891879 C -3.025097 1.754770 1.866241 H -3.680170 2.442203 1.326147 C -1.647544 1.851337 1.691796 H -1.268089 2.601899 0.999330 C 3.483303 1.294783 -0.214010 C 3.491378 1.821908 -1.531535 C 4.628911 1.606518 -2.318403 H 4.649836 2.017112 -3.330060 C 5.711107 0.868780 -1.862332 H 6.582487 0.712555 -2.502568 C 5.664659 0.314467 -0.593081 H 6.499917 -0.292732 -0.238801 C 4.571194 0.515588 0.254845 C 2.326879 2.523953 -2.214024 H 1.489581 2.571670 -1.505322 C 2.680539 3.932054 -2.700028 H 3.098844 4.572214 -1.913218 H 1.781862 4.428092 -3.097942 H 3.417212 3.894440 -3.517818 C 1.831782 1.710825 -3.415591 H 0.944225 2.193652 -3.851192 H 1.528509 0.696073 -3.131436 H 2.601896 1.647509 -4.200755 C 4.637032 -0.142002 1.622034 H 3.754602 0.167223 2.192156 C 4.576879 -1.664861 1.514730 H 3.621799 -1.995885 1.094305 H 4.665381 -2.115895 2.514789 H 5.395095 -2.058348 0.890942 C 5.884636 0.279577 2.402557 H 6.797280 -0.145871 1.957133 H 5.826174 -0.094993 3.436202 H 6.013344 1.370149 2.440973 C 1.942454 -1.189802 -0.991002 C -0.624577 -2.506836 -1.226135 H 2.273686 -0.320232 -1.574494 H -0.870840 -1.961607 -2.140355 H 0.154024 -3.265761 -1.295470 C 2.688273 -2.375897 -1.375772 C 3.665409 -2.204873 -2.380061 C 2.541185 -3.653306 -0.796020 C 4.464087 -3.264268 -2.791729 H 3.797953 -1.214088 -2.821907 C 3.343140 -4.708932 -1.208525 H 1.819026 -3.791074 0.010468 C 4.303103 -4.520113 -2.205668 H 5.216308 -3.111698 -3.568991 H 3.222827 -5.690665 -0.744945 H 4.929427 -5.356685 -2.525463 C -5.035798 2.475006 -1.583574 C -5.701207 3.615913 -1.106062 C -3.634313 2.500961 -1.640019 C -4.988226 4.728585 -0.667926 H -6.793873 3.619405 -1.067215 C -2.920168 3.619147 -1.215038 H -3.086624 1.643743 -2.032383 C -3.592916 4.734519 -0.719935 H -5.525181 5.601132 -0.287682 H -1.829300 3.601905 -1.278208 H -3.035337 5.612104 -0.383585 H -6.654647 1.510557 -2.695401 G3 E= -3191.61920849 A.U. Ru 0.927002 -0.453623 0.198267 Cl 1.995263 -1.587920 2.031075 H -4.926584 1.533502 -0.038860 H -5.966423 3.703842 -0.287522 H -8.007549 5.110881 -0.353441 H -10.248724 4.047556 -0.594831 H -10.424886 1.566303 -0.742406 H -8.389525 0.163593 -0.649221 Cl -0.319334 0.238959 -1.708787 C -5.798922 1.038238 -0.479607 C -7.028515 1.837629 -0.504184 C -6.948290 3.234044 -0.395190 C -8.093791 4.024467 -0.433350 C -9.347281 3.430768 -0.569719 C -9.444247 2.041032 -0.657960 C -8.299898 1.252052 -0.620972 C -4.582210 -2.470585 -0.398491 H -4.925582 -3.139357 -1.200673 C -3.243477 -2.859316 0.235619 H -2.790643 -3.780335 -0.157555 C -2.302095 -1.643293 0.021203 C -1.183527 -1.554959 1.013022 H -0.612679 -2.479118 1.176353 C -5.664408 -0.205012 -0.961339 H -6.522862 -0.688399 -1.438603 C -4.408174 -1.011064 -0.915924 C -3.265421 -0.469368 -0.067330 C -5.578869 -2.577054 0.736807 C -3.582356 -3.114233 1.689181 O -4.924893 -2.904845 1.897878 O -6.756868 -2.418077 0.707301 O -2.861713 -3.452866 2.571432 C 2.631596 -0.645379 -0.700776 N 3.849402 -0.126679 -0.588351 C 4.941419 -0.949847 -1.230577 C 4.179915 -2.230180 -1.603280 H 4.356106 -2.985760 -0.828197 H 4.527934 -2.651636 -2.557011 C 2.695712 -1.847488 -1.659621 C 6.052655 -1.270196 -0.243859 H 5.667775 -1.770229 0.653716 H 6.595281 -0.363253 0.052252 H 6.770308 -1.945665 -0.732854 C 5.572696 -0.223647 -2.415471 H 6.361765 -0.858743 -2.842864 H 6.040125 0.715372 -2.085823 H 4.860114 0.009622 -3.213339 C 2.350525 -1.357716 -3.076614 H 2.313739 -2.223903 -3.753911 H 3.118342 -0.674434 -3.454036 H 1.389748 -0.827937 -3.105979 C 1.735823 -2.961984 -1.226712 C 0.507356 -3.154518 -1.875495 H 0.211007 -2.494384 -2.688864 C -0.360303 -4.176222 -1.489014 H -1.298676 -4.313689 -2.032555 C -0.031178 -5.015085 -0.428452 H -0.711106 -5.812187 -0.118108 C 1.178605 -4.826113 0.238205 H 1.445225 -5.462623 1.084353 C 2.050277 -3.819090 -0.161635 H 2.974975 -3.680299 0.397107 C 4.159668 1.191236 -0.083109 C 4.710458 1.385007 1.209560 C 5.083318 2.683684 1.576190 H 5.517339 2.843507 2.565393 C 4.893624 3.769422 0.734633 H 5.193222 4.771661 1.050029 C 4.296750 3.571776 -0.500864 H 4.112593 4.427500 -1.153548 C 3.920885 2.297716 -0.936819 C 4.835579 0.319193 2.287073 H 4.463635 -0.629656 1.879149 C 6.270429 0.142246 2.790141 H 6.991715 -0.050633 1.985716 H 6.317834 -0.700742 3.496437 H 6.614888 1.037354 3.331765 C 3.939286 0.658210 3.483449 H 3.987920 -0.151570 4.226487 H 2.885935 0.754814 3.193814 H 4.263271 1.589779 3.973979 C 3.245600 2.209336 -2.293494 H 3.049738 1.153211 -2.511910 C 1.891278 2.917490 -2.276839 H 1.216965 2.473192 -1.536919 H 1.403926 2.824915 -3.259032 H 2.003891 3.989948 -2.052228 C 4.120481 2.777489 -3.413312 H 4.231347 3.868916 -3.318469 H 3.654458 2.583813 -4.391861 H 5.129639 2.343354 -3.422738 C 1.236754 1.213493 0.902183 C -0.971720 -0.518487 1.862545 H 2.225601 1.333393 1.366035 H -0.268515 -0.619921 2.690431 H -1.588159 0.382277 1.826764 C 0.463723 2.437393 1.022375 C 1.089609 3.520803 1.674998 C -0.832720 2.626899 0.504037 C 0.444569 4.743978 1.811061 H 2.103404 3.386825 2.062068 C -1.473348 3.850958 0.638167 H -1.307094 1.806822 -0.032472 C -0.840223 4.910395 1.293194 H 0.944299 5.572085 2.318673 H -2.475654 3.986137 0.224389 H -1.351018 5.870905 1.397163 H -2.789344 0.408660 -0.521794 G4 E= -3191.61655756 A.U. Ru 0.561291 -0.418745 0.125799 Cl 1.154089 -1.209046 2.319851 H -6.941372 2.094948 -2.177457 H -6.948059 1.076043 0.873246 H -6.048784 2.035489 2.979343 H -4.228395 3.737521 2.899867 H -3.342300 4.493525 0.699719 H -4.243634 3.524099 -1.405373 Cl -0.287978 -0.018138 -2.069887 C -6.129758 1.579206 -1.648938 C -5.643646 2.225672 -0.404459 C -6.159465 1.831069 0.837947 C -5.652324 2.371626 2.018369 C -4.635059 3.323800 1.974108 C -4.140202 3.748494 0.741066 C -4.646647 3.208649 -0.439425 C -5.071264 -1.776877 -0.927861 H -5.397699 -2.554308 -1.633010 C -3.897470 -2.173318 -0.024158 H -3.547038 -3.208048 -0.143324 C -2.760621 -1.161763 -0.328060 C -1.788210 -0.974414 0.796329 H -1.411100 -1.889597 1.272408 C -5.707265 0.418050 -2.165072 H -6.222555 0.066509 -3.065702 C -4.610918 -0.487387 -1.683802 C -3.520789 0.073747 -0.777303 C -6.211393 -1.527284 0.032578 C -4.452014 -2.046636 1.378957 O -5.765581 -1.646289 1.325328 O -7.344337 -1.258713 -0.210593 O -3.908323 -2.253284 2.415589 C 2.299578 -1.070727 -0.415239 N 3.567032 -0.728521 -0.206227 C 4.562696 -1.833871 -0.470479 C 3.632563 -3.033777 -0.703024 H 3.554633 -3.610443 0.226993 H 4.021593 -3.710729 -1.476944 C 2.267438 -2.452456 -1.091524 C 5.452041 -2.091989 0.735170 H 4.864862 -2.297243 1.638868 H 6.123619 -1.244893 0.924514 H 6.076249 -2.972884 0.523343 C 5.473852 -1.501371 -1.648888 H 6.190471 -2.323142 -1.790378 H 6.048946 -0.587404 -1.441314 H 4.934500 -1.360841 -2.591238 C 2.217580 -2.244637 -2.613888 H 2.125881 -3.224206 -3.106135 H 3.138974 -1.777479 -2.976093 H 1.378711 -1.602473 -2.910850 C 1.070314 -3.284528 -0.619478 C -0.051506 -3.476180 -1.439093 H -0.094584 -3.011778 -2.422809 C -1.131849 -4.247841 -1.012329 H -1.981421 -4.395316 -1.684204 C -1.125320 -4.828889 0.252655 H -1.971856 -5.430653 0.592404 C -0.025695 -4.632779 1.086740 H -0.011801 -5.064774 2.089418 C 1.057793 -3.876740 0.651973 H 1.891591 -3.718345 1.334906 C 4.038112 0.611527 0.059800 C 4.443633 1.019073 1.356761 C 4.987863 2.300868 1.503415 H 5.311875 2.620395 2.496116 C 5.101325 3.179375 0.436718 H 5.527261 4.174782 0.583288 C 4.646625 2.787434 -0.812532 H 4.703359 3.485784 -1.649928 C 4.115281 1.513243 -1.032704 C 4.250062 0.222793 2.638197 H 3.763999 -0.728313 2.383562 C 5.563543 -0.042543 3.378495 H 6.328541 -0.516956 2.750864 H 5.380257 -0.699106 4.242928 H 5.994215 0.893079 3.768539 C 3.298252 0.955410 3.590565 H 3.111524 0.334892 4.479613 H 2.321105 1.146325 3.130724 H 3.728116 1.911764 3.928475 C 3.638847 1.209084 -2.441967 H 3.292535 0.170356 -2.472903 C 2.444248 2.082715 -2.823463 H 1.587268 1.897567 -2.167055 H 2.122115 1.852437 -3.850320 H 2.699850 3.153278 -2.779821 C 4.757719 1.372132 -3.474098 H 5.041929 2.429578 -3.590607 H 4.416071 1.019295 -4.459552 H 5.665679 0.814000 -3.206803 C 1.078992 1.298633 0.519784 C -1.528786 0.213064 1.401800 H 1.971314 1.368010 1.157895 H -0.974588 0.242476 2.341211 H -1.974679 1.144576 1.043965 C 0.576548 2.622676 0.196811 C 1.323406 3.718153 0.680910 C -0.554760 2.883191 -0.600772 C 0.961198 5.023789 0.373801 H 2.210585 3.522058 1.288791 C -0.908895 4.188782 -0.912841 H -1.120976 2.041923 -0.997839 C -0.156284 5.261065 -0.427534 H 1.553480 5.859263 0.753755 H -1.778605 4.375603 -1.546839 H -0.442033 6.285971 -0.677375 H -2.877873 0.790644 -1.303466 H -3.952077 0.583322 0.096173 H -4.099910 -0.863153 -2.587573 H -2.210004 -1.564431 -1.193705