------------------------------------------------------- 112 [Sb4] Orca PBE0-D3BJ/def2-TZVPD Singlet Sb 2.883459027 -1.679190544 0.943553339 Sb -3.194901438 -2.223566063 1.099085690 Sb 3.194901438 2.223566063 1.099085690 Sb -2.883459027 1.679190544 0.943553339 F 4.214254718 -3.939809307 2.342799717 F 3.847724409 -4.460159632 0.257750959 F 6.142040014 -2.208160324 1.596354338 F 5.739074661 -2.591395708 -0.491776713 F 6.476613510 -4.175972279 0.777081052 F 1.235591638 -4.149009357 1.595611138 F 0.040257341 -2.392465962 1.100295355 F 1.975519303 -2.906019870 3.960828231 F 0.703973780 -1.239479771 3.439903544 F -0.150512233 -3.201633119 3.723232475 F -6.074266791 -2.555803212 0.145681664 F -5.439853536 -0.477107104 0.189591766 F -7.322930355 -1.121507104 2.079461476 F -5.980884628 -2.599652851 2.902698867 F -5.418771483 -0.515337281 2.894807394 F 5.439853536 0.477107104 0.189591766 F 6.074266791 2.555803212 0.145681664 F 5.418771483 0.515337281 2.894807394 F 5.980884628 2.599652851 2.902698867 F 7.322930355 1.121507104 2.079461476 F 4.149886289 4.521666426 -0.653261040 F 4.546578594 4.839376105 1.468506976 F 2.660031174 6.523454023 0.425326343 F 1.469597640 4.828427766 -0.180507435 F 1.882534431 5.167431320 1.913430686 F -1.235591638 4.149009357 1.595611138 F -0.040257341 2.392465962 1.100295355 F -0.703973780 1.239479771 3.439903544 F 0.150512233 3.201633119 3.723232475 F -1.975519303 2.906019870 3.960828231 F -4.214254718 3.939809307 2.342799717 F -3.847724409 4.460159632 0.257750959 F -6.142040014 2.208160324 1.596354338 F -6.476613510 4.175972279 0.777081052 F -5.739074661 2.591395708 -0.491776713 C 1.949213322 -2.255448346 -3.573444420 C 0.920712284 -1.574696050 -4.229736970 C -0.145514111 -0.788473074 -3.507780302 H -0.173555320 -1.096507529 -2.462618354 C -1.464830735 -1.090329215 -4.163933838 C -2.632321513 -1.390513044 -3.457370913 C -3.827741674 -1.610819264 -4.157144358 H -4.724129707 -1.843261972 -3.596263379 C -3.852092776 -1.545631835 -5.534435068 H -4.779139625 -1.720087019 -6.066907168 C -2.684055478 -1.274203266 -6.235596191 H -2.696292977 -1.239016025 -7.319771152 C -1.499274679 -1.048204444 -5.557459656 C -0.200500555 -0.774591628 -6.269200811 H -0.305974003 -1.068481227 -7.314489825 C 0.867248258 -1.608298914 -5.621382880 C 1.788402258 -2.345034020 -6.344486374 H 1.728185757 -2.364439911 -7.427448744 C 2.789494658 -3.050539463 -5.688774251 H 3.506813772 -3.632138379 -6.254964410 C 2.877880489 -2.999630952 -4.313114204 H 3.664152825 -3.526025946 -3.786974917 C 2.117472693 -2.158496191 -2.169987771 C 2.315980735 -2.081228691 -0.977883381 C -2.665578610 -1.529644292 -2.044544638 C -2.812167856 -1.716169944 -0.855797513 C 2.632321513 1.390513044 -3.457370913 C 1.464830735 1.090329215 -4.163933838 C 0.145514111 0.788473074 -3.507780302 H 0.173555320 1.096507529 -2.462618354 C -0.920712284 1.574696050 -4.229736970 C -1.949213322 2.255448346 -3.573444420 C -2.877880489 2.999630952 -4.313114204 H -3.664152825 3.526025946 -3.786974917 C -2.789494658 3.050539463 -5.688774251 H -3.506813772 3.632138379 -6.254964410 C -1.788402258 2.345034020 -6.344486374 H -1.728185757 2.364439911 -7.427448744 C -0.867248258 1.608298914 -5.621382880 C 0.200500555 0.774591628 -6.269200811 H 0.305974003 1.068481227 -7.314489825 C 1.499274679 1.048204444 -5.557459656 C 2.684055478 1.274203266 -6.235596191 H 2.696292977 1.239016025 -7.319771152 C 3.852092776 1.545631835 -5.534435068 H 4.779139625 1.720087019 -6.066907168 C 3.827741674 1.610819264 -4.157144358 H 4.724129707 1.843261972 -3.596263379 C 2.665578610 1.529644292 -2.044544638 C 2.812167856 1.716169944 -0.855797513 C -2.117472693 2.158496191 -2.169987771 C -2.315980735 2.081228691 -0.977883381 C 4.233216449 -3.472256472 1.077009715 C 5.685948229 -3.112282619 0.733358836 C 1.140492062 -2.824103911 1.768084691 C 0.904675037 -2.545685813 3.259020285 C -3.642727008 -4.370409932 0.579152673 F -4.546578594 -4.839376105 1.468506976 F -4.149886289 -4.521666426 -0.653261040 F -1.469597640 -4.828427766 -0.180507435 F -2.660031174 -6.523454023 0.425326343 F -1.882534431 -5.167431320 1.913430686 C -2.388617329 -5.250843413 0.682722990 C -5.364994560 -1.657297287 0.846167098 C -6.050291453 -1.467726501 2.205838430 C 5.364994560 1.657297287 0.846167098 C 6.050291453 1.467726501 2.205838430 C 3.642727008 4.370409932 0.579152673 C 2.388617329 5.250843413 0.682722990 C -1.140492062 2.824103911 1.768084691 C -0.904675037 2.545685813 3.259020285 C -4.233216449 3.472256472 1.077009715 C -5.685948229 3.112282619 0.733358836 ------------------------------------------------------- 113 [Sb4-F]- Orca PBE0-D3BJ/def2-TZVPD Singlet Sb 0.160466 -0.362125 3.504098 Sb -4.096275 0.835486 -0.563067 Sb 3.650707 0.938865 1.087513 Sb 0.709727 2.105805 -1.651253 F -2.504421 -0.303763 4.996048 F -2.520801 -2.064652 3.692947 F -0.653095 -1.478873 6.578649 F -0.595085 -3.216341 5.296751 F -2.421840 -2.685709 6.313275 F -2.535817 0.323574 2.251634 F -0.925667 0.643138 0.840181 F -0.140029 2.853542 2.203218 F -1.550507 2.426932 3.781509 F -2.254913 2.892666 1.795354 F -6.597626 -0.730605 0.198674 F -4.959978 -1.046695 1.593477 F -7.085513 0.360251 2.626274 F -5.253517 1.497714 2.524819 F -6.828143 1.859416 1.093313 F -5.955325 -0.557024 -2.557428 F -6.722960 1.368145 -1.866514 F -6.014916 1.302803 -4.505524 F -3.994929 0.771269 -3.960311 F -4.834335 2.654678 -3.308317 C 0.508692 -4.449785 1.244492 C 0.176903 -4.643791 -0.098144 C -0.305106 -3.529351 -0.979294 H -0.646068 -2.695713 -0.365584 C -1.463381 -4.050715 -1.796970 C -2.657579 -3.351770 -1.990009 C -3.692973 -3.928669 -2.742206 H -4.608724 -3.366160 -2.874335 C -3.547213 -5.185703 -3.287897 H -4.355576 -5.624930 -3.860503 C -2.363481 -5.885236 -3.092166 H -2.236916 -6.876619 -3.514918 C -1.335696 -5.321618 -2.358963 C -0.023496 -6.013827 -2.146535 H -0.124427 -7.070765 -2.399416 C 0.335789 -5.895614 -0.686751 C 0.802099 -6.960630 0.064384 H 0.922905 -7.934850 -0.397980 C 1.121123 -6.778062 1.404930 H 1.485479 -7.612115 1.993336 C 0.980234 -5.535910 1.992196 H 1.231675 -5.382655 3.034132 C 0.383052 -3.168111 1.840878 C 0.260321 -2.072788 2.342212 C -1.725526 -1.308122 4.486725 C -1.352703 -2.187384 5.684580 C -1.254991 0.761987 2.148551 C -1.295359 2.263511 2.481744 C -2.911527 -2.063380 -1.453101 C -3.297921 -0.988645 -1.051883 C -5.582964 -0.121424 0.848251 C -6.201811 0.913602 1.800826 C -5.603016 0.704047 -2.244762 C -5.104134 1.368753 -3.535102 C 3.281959 -3.261480 -0.956379 C 2.193766 -3.739310 -1.692229 C 0.909687 -2.966655 -1.860820 H 1.071907 -1.940694 -1.535444 C 0.549051 -3.002377 -3.313660 C 0.154466 -1.866472 -4.025778 C -0.220241 -1.992289 -5.368462 H -0.527751 -1.109352 -5.914561 C -0.184740 -3.229124 -5.981880 H -0.474807 -3.322007 -7.021804 C 0.235066 -4.351514 -5.275623 H 0.273929 -5.318135 -5.767299 C 0.601701 -4.243613 -3.945108 C 1.091336 -5.412952 -3.122533 H 1.376122 -6.218670 -3.801739 C 2.297577 -4.964685 -2.348005 C 3.454165 -5.718041 -2.260654 H 3.515524 -6.670574 -2.776986 C 4.529575 -5.254662 -1.512893 H 5.436183 -5.843856 -1.439010 C 4.447271 -4.036588 -0.870198 H 5.281622 -3.650205 -0.298334 C 3.268459 -1.996757 -0.313036 C 3.355025 -0.928937 0.250236 C 0.183980 -0.599676 -3.384881 C 0.283064 0.463261 -2.811442 C 5.899617 0.706767 0.533230 F 6.615753 1.545182 1.344402 F 6.432980 -0.533830 0.672664 F 5.781524 2.384784 -1.117364 F 5.651599 0.330500 -1.782032 F 7.543241 1.140804 -1.142335 C 6.227265 1.142631 -0.897799 C 4.230378 0.211720 3.154250 F 5.488554 -0.278532 3.205443 F 3.412522 -0.771808 3.582750 F 2.941723 1.845843 4.288811 F 4.543982 0.927295 5.400383 F 4.990236 2.335649 3.825534 C 4.170073 1.346824 4.190278 C 2.402845 2.608190 -3.048415 F 3.331888 1.657397 -2.798465 F 2.090437 2.539002 -4.354019 F 3.307049 4.120992 -1.491975 F 4.207836 4.097216 -3.455075 F 2.247909 4.953153 -3.180058 C 3.061784 3.971899 -2.793963 C -0.847842 3.330521 -2.739377 F -1.945854 2.558601 -2.909946 F -0.456361 3.757008 -3.954659 F -0.234029 5.338132 -1.678332 F -1.813130 4.177077 -0.771723 F -2.193053 5.283368 -2.585467 C -1.287349 4.560325 -1.932612 F 1.597519 0.532487 1.962227 ------------------------------------------------------- 113 [Sb4-Cl]- Orca PBE0-D3BJ/def2-TZVPD Singlet Sb -2.297905 -1.472567 2.062325 Sb -2.435483 2.429491 -0.630148 Sb 2.868463 -0.883405 1.763922 Sb 1.943437 1.917624 -0.481419 F -1.249766 -2.822058 4.585353 F 0.358326 -1.948205 3.418062 F -2.172004 -0.272383 5.144701 F -0.438258 0.536299 4.139092 F -0.186673 -0.744052 5.854282 F -4.090984 -2.706063 4.147997 F -3.104985 -4.322860 3.050826 F -4.594968 -3.673440 0.828841 F -5.572160 -2.112791 1.958545 F -5.763831 -4.172697 2.573682 F -5.350149 2.797837 0.250440 F -4.546976 0.884127 0.900336 F -3.660640 4.072313 2.008453 F -5.058240 2.694143 2.909884 F -2.980524 2.148039 2.721013 F -4.831002 3.117816 -2.491385 F -4.071755 4.828977 -1.358691 F -2.543151 3.124246 -3.999492 F -1.816763 4.825720 -2.882253 F -3.634081 4.984820 -4.036433 C -0.814647 -4.373632 -1.209706 C -0.914020 -3.780495 -2.472346 C -1.095463 -2.306385 -2.666055 H -1.378393 -1.834060 -1.726524 C -2.204266 -2.104191 -3.669327 C -3.184842 -1.119070 -3.527571 C -4.225837 -1.035782 -4.461209 H -4.979207 -0.268760 -4.332656 C -4.274232 -1.907032 -5.530428 H -5.085101 -1.839030 -6.246181 C -3.270343 -2.853451 -5.699979 H -3.283542 -3.517437 -6.558229 C -2.240910 -2.943020 -4.780525 C -1.064780 -3.859863 -4.941483 H -1.279266 -4.611791 -5.703067 C -0.835076 -4.560743 -3.623354 C -0.600786 -5.921260 -3.518068 H -0.531544 -6.527159 -4.415684 C -0.448169 -6.508508 -2.266915 H -0.256113 -7.572319 -2.188971 C -0.562743 -5.747243 -1.119536 H -0.478616 -6.201720 -0.140406 C -1.049249 -3.584203 -0.052846 C -1.345758 -2.874461 0.883909 C -0.914029 -1.755591 3.829140 C -0.918561 -0.532002 4.759945 C -3.661875 -3.099797 2.916199 C -4.921398 -3.273869 2.058052 C -3.078651 -0.143879 -2.505768 C -2.945877 0.742982 -1.693078 C -4.245161 2.188423 0.733188 C -3.985083 2.781867 2.124899 C -3.704886 3.703813 -2.031336 C -2.913762 4.170405 -3.260720 C 2.454740 -2.845686 -2.465629 C 1.402686 -2.615213 -3.355700 C 0.292667 -1.631305 -3.085446 H 0.575656 -0.990860 -2.251979 C 0.096002 -0.821680 -4.330062 C 0.008452 0.574319 -4.326082 C -0.252931 1.246058 -5.525058 H -0.323095 2.326020 -5.519046 C -0.404857 0.532053 -6.697742 H -0.609565 1.057525 -7.623053 C -0.270654 -0.852469 -6.702219 H -0.363918 -1.403522 -7.632403 C -0.016391 -1.532533 -5.523175 C 0.201010 -3.028693 -5.460364 H 0.412592 -3.385830 -6.469992 C 1.386281 -3.288386 -4.576441 C 2.398268 -4.168925 -4.912079 H 2.368727 -4.681134 -5.868341 C 3.444511 -4.398623 -4.026698 H 4.239551 -5.086829 -4.288592 C 3.472624 -3.745413 -2.812218 H 4.280251 -3.909579 -2.110045 C 2.530492 -2.193242 -1.208832 C 2.664937 -1.674059 -0.123809 C 0.288281 1.269159 -3.120499 C 0.638131 1.779005 -2.074659 C 4.991457 -0.204382 1.292439 F 5.925155 -1.169546 1.425556 F 5.057147 0.249826 0.022463 F 6.647692 1.366819 1.969763 F 5.333622 0.570230 3.486639 F 4.582027 1.990144 2.042537 C 5.405716 0.955555 2.209470 C 3.515939 -2.948961 2.449405 F 4.466197 -3.514565 1.678525 F 2.412581 -3.727978 2.364494 F 4.210148 -4.273660 4.295720 F 5.147373 -2.347556 4.040760 F 3.099974 -2.470073 4.715939 C 4.003483 -3.016754 3.903053 C 3.433884 3.036066 -1.814480 F 3.017679 4.232460 -2.289676 F 4.530593 3.265677 -1.040346 F 3.051480 2.265410 -4.027855 F 5.090286 2.685769 -3.490057 F 4.103416 0.943587 -2.681163 C 3.925166 2.221880 -3.028028 C 1.357250 3.926683 0.380899 F 0.472062 4.610113 -0.369052 F 2.501790 4.654376 0.435936 F 1.613667 3.114347 2.575305 F -0.411759 3.448328 1.896985 F 0.851500 5.122849 2.360434 C 0.831014 3.896938 1.830300 Cl -0.328838 0.419263 0.756416 ------------------------------------------------------- 113 [Sb4-Br]- Orca PBE0-D3BJ/def2-TZVPD Singlet Sb -2.251048306 -2.181703919 -0.738712081 Sb 3.157731144 -1.612825252 -0.909792626 Sb -3.157731144 1.612825252 -0.909792626 Sb 2.251048306 2.181703919 -0.738712081 F -4.677099237 -3.294403300 0.488181665 F -3.321651862 -4.973261994 0.188808909 F -3.836494499 -4.899814229 -2.496834575 F -5.121097121 -3.190707312 -2.210434653 F -5.615911387 -5.080770623 -1.292920953 F -1.116279365 -4.884793735 -1.511183204 F 0.457243447 -3.484735278 -0.987010199 F -1.637641481 -3.379611189 -3.779582869 F 0.324270777 -4.274812196 -3.646710158 F 0.082315718 -2.158863174 -3.320566524 F 4.926857242 -3.581093982 0.674231232 F 2.840522039 -4.175975098 0.502824845 F 4.514378692 -5.832604543 -0.824245719 F 5.320483404 -4.181872570 -1.954582652 F 3.238158411 -4.715714955 -2.160544864 F 5.323702539 0.424666531 -0.436091134 F 6.239849951 -1.539202517 -0.648010136 F 4.675991733 0.408061721 -3.084563709 F 6.783194088 0.109238772 -2.725579848 F 5.540158662 -1.558746334 -3.301436088 F -2.840522039 4.175975098 0.502824845 F -4.926857242 3.581093982 0.674231232 F -5.320483404 4.181872570 -1.954582652 F -3.238158411 4.715714955 -2.160544864 F -4.514378692 5.832604543 -0.824245719 F -5.323702539 -0.424666531 -0.436091134 F -6.239849951 1.539202517 -0.648010136 F -4.675991733 -0.408061721 -3.084563709 F -5.540158662 1.558746334 -3.301436088 F -6.783194088 -0.109238772 -2.725579848 F 1.637641481 3.379611189 -3.779582869 F -0.324270777 4.274812196 -3.646710158 F 1.116279365 4.884793735 -1.511183204 F -0.082315718 2.158863174 -3.320566524 F -0.457243447 3.484735278 -0.987010199 F 4.677099237 3.294403300 0.488181665 F 3.321651862 4.973261994 0.188808909 F 5.615911387 5.080770623 -1.292920953 F 3.836494499 4.899814229 -2.496834575 F 5.121097121 3.190707312 -2.210434653 C -1.217533561 -2.714166844 3.771763092 C -0.421362684 -1.772853998 4.430311234 C 0.367575499 -0.712760350 3.703343865 H 0.474614645 -0.992944542 2.655091630 C 1.718477340 -0.619264466 4.357115266 C 2.922089015 -0.592208954 3.646222859 C 4.130005250 -0.439051727 4.340367311 H 5.053523805 -0.414129247 3.775800318 C 4.137321118 -0.340144794 5.716457183 H 5.076282060 -0.221874645 6.244315926 C 2.943534504 -0.414631221 6.423425817 H 2.947423599 -0.361605759 7.507272637 C 1.742776203 -0.555381802 5.750224281 C 0.422771989 -0.678740117 6.465700983 H 0.614732849 -0.926031848 7.511390357 C -0.353398741 -1.791974247 5.821769954 C -1.018789210 -2.765130051 6.546058967 H -0.952816344 -2.767245126 7.629249718 C -1.777823410 -3.726152552 5.889082995 H -2.296814851 -4.490670573 6.455329278 C -1.887732801 -3.695385469 4.513667127 H -2.495098089 -4.420608711 3.986726597 C -2.922089015 0.592208954 3.646222859 C -1.718477340 0.619264466 4.357115266 C -0.367575499 0.712760350 3.703343865 H -0.474614645 0.992944542 2.655091630 C 0.421362684 1.772853998 4.430311234 C 1.217533561 2.714166844 3.771763092 C 1.887732801 3.695385469 4.513667127 H 2.495098089 4.420608711 3.986726597 C 1.777823410 3.726152552 5.889082995 H 2.296814851 4.490670573 6.455329278 C 1.018789210 2.765130051 6.546058967 H 0.952816344 2.767245126 7.629249718 C 0.353398741 1.791974247 5.821769954 C -0.422771989 0.678740117 6.465700983 H 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4.615128742 -1.294826745 C -5.253847339 0.743834400 -1.112467368 C -5.577779587 0.434524440 -2.581467182 C 0.724265329 3.598458448 -1.626457414 C 0.473941010 3.345842376 -3.121975480 C 3.791664073 3.847129748 -0.387288072 C 4.606438195 4.267528290 -1.613943539 Br 0.000000000 0.000000000 -0.623997208 ------------------------------------------------------- 113 [Sb4-I]- Orca PBE0-D3BJ/def2-TZVPD Singlet I 8.17081487330844 6.46847680691230 14.89778135522276 Sb 9.57413358921157 8.82039812339921 17.05545975073322 Sb 7.69627815539731 8.72053019856599 12.21596611466558 Sb 8.28578143248398 3.86761265475024 17.31335427435713 Sb 6.61988620604982 3.73597330683040 12.92002568669760 F 9.24774805528192 11.22545416777973 19.01317352634159 F 11.32033776642055 10.86640130010647 18.41908448299674 F 9.28109268496928 8.91353610283121 20.47442880548536 F 11.33625261264251 8.57753006215310 19.89295204870085 F 10.80820988355001 10.33177647023086 21.03331085123530 F 8.45186748121866 10.48182858071658 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