Supporting Information Products and Mechanism of Acene Dimerization. A Computational Study Sanjio S. Zade,† Natalia Zamoshchik, A. Ravikumar Reddy, Galit Fridman-Marueli, Dennis Sheberla and Michael Bendikov* Department of Organic Chemistry, The Weizmann Institute of Science, 76100 Rehovot, Israel E-mail: michael.bendikov@weizmann.ac.il Optimized geometries: benzene --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.392812 0.000000 2 6 0 1.206211 0.696406 0.000000 3 6 0 1.206211 -0.696406 0.000000 4 6 0 0.000000 -1.392812 0.000000 5 6 0 -1.206211 -0.696406 0.000000 6 6 0 -1.206211 0.696406 0.000000 7 1 0 0.000000 2.478728 0.000000 8 1 0 2.146641 1.239364 0.000000 9 1 0 2.146641 -1.239364 0.000000 10 1 0 0.000000 -2.478728 0.000000 11 1 0 -2.146641 -1.239364 0.000000 12 1 0 -2.146641 1.239364 0.000000 --------------------------------------------------------------------- 1-complex --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103201 2.358203 1.121939 2 6 0 -0.506486 2.745271 -0.154611 3 6 0 0.103201 2.187557 -1.275714 4 6 0 1.113017 1.240055 -1.120615 5 6 0 1.512288 0.848808 0.154130 6 6 0 0.905968 1.410766 1.274876 7 1 0 -0.209898 2.490080 -2.270810 8 1 0 1.212940 1.099475 2.269260 9 6 0 0.506486 -2.745271 -0.154611 10 6 0 -0.103201 -2.187557 -1.275714 11 6 0 0.103201 -2.358203 1.121939 12 6 0 -1.113017 -1.240055 -1.120615 13 1 0 0.209898 -2.490080 -2.270810 14 6 0 -0.905968 -1.410766 1.274876 15 6 0 -1.512288 -0.848808 0.154130 16 1 0 -1.212940 -1.099475 2.269260 17 1 0 -0.576218 2.794955 1.996723 18 1 0 -1.292403 3.485124 -0.275440 19 1 0 1.579090 0.794358 -1.994529 20 1 0 2.281178 0.091782 0.274770 21 1 0 -2.281178 -0.091782 0.274770 22 1 0 -1.579090 -0.794358 -1.994529 23 1 0 1.292403 -3.485124 -0.275440 24 1 0 0.576218 -2.794955 1.996723 --------------------------------------------------------------------- 1Tsyn 1-2 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760043 -1.421323 0.379041 2 6 0 1.192745 -1.357220 -0.951401 3 6 0 0.887391 -0.193634 1.281389 4 6 0 1.882734 -0.262469 -1.431027 5 6 0 2.291291 0.789770 -0.531198 6 6 0 1.881158 0.813551 0.752585 7 1 0 1.168871 -0.497672 2.298684 8 1 0 2.208115 -0.231535 -2.465474 9 1 0 -0.875928 0.675565 2.299563 10 6 0 -0.581449 0.339096 1.289876 11 6 0 -1.369245 -0.895029 0.866152 12 6 0 -0.786758 1.484106 0.326508 13 6 0 -2.253467 -0.884957 -0.216328 14 6 0 -1.583761 1.400192 -0.756116 15 6 0 -2.336387 0.207603 -1.054843 16 1 0 -2.990382 0.192120 -1.919968 17 1 0 1.019066 -2.210030 -1.602713 18 1 0 0.611599 -2.395348 0.832955 19 1 0 -1.444637 -1.696926 1.595285 20 1 0 -2.841013 -1.775041 -0.424766 21 1 0 -0.262458 2.409517 0.544928 22 1 0 -1.687583 2.259091 -1.413578 23 1 0 2.221737 1.595343 1.427473 24 1 0 2.966849 1.556804 -0.900229 --------------------------------------------------------------------- 1Tsyn 1-4 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079995 1.801455 -0.668001 2 6 0 0.079995 1.943050 0.664266 3 6 0 0.520722 0.590612 -1.378056 4 6 0 0.885426 1.004431 1.391299 5 6 0 1.917861 0.322198 0.664721 6 6 0 1.797416 0.145181 -0.667659 7 1 0 0.756747 0.857668 -2.414890 8 1 0 0.972741 1.103744 2.468364 9 1 0 -0.756747 -0.857668 -2.414890 10 6 0 -0.520722 -0.590612 -1.378056 11 6 0 -1.797416 -0.145181 -0.667659 12 6 0 0.079995 -1.801455 -0.668001 13 6 0 -1.917861 -0.322198 0.664721 14 6 0 -0.079995 -1.943050 0.664266 15 6 0 -0.885426 -1.004431 1.391299 16 1 0 -0.972741 -1.103744 2.468364 17 1 0 0.429992 -2.737994 1.201784 18 1 0 0.653016 -2.517948 -1.249280 19 1 0 -0.429992 2.737994 1.201784 20 1 0 -0.653016 2.517948 -1.249280 21 1 0 -2.580710 0.333235 -1.248359 22 1 0 -2.770183 0.084014 1.202963 23 1 0 2.770183 -0.084014 1.202963 24 1 0 2.580710 -0.333235 -1.248359 --------------------------------------------------------------------- 1Tsyn 2-4 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361476 -1.408266 0.214908 2 6 0 -1.491063 -0.928087 -1.023918 3 6 0 -1.220358 0.491375 -1.300768 4 6 0 -1.411325 1.381617 -0.236032 5 6 0 -1.090087 0.971886 1.038774 6 6 0 -0.776188 -0.521163 1.300274 7 1 0 -1.375667 0.843807 -2.316311 8 1 0 -1.166360 -0.824217 2.278572 9 6 0 1.411368 1.381583 -0.236020 10 6 0 1.220385 0.491348 -1.300759 11 6 0 1.090107 0.971858 1.038782 12 6 0 1.491044 -0.928123 -1.023913 13 1 0 1.375710 0.843779 -2.316300 14 6 0 0.776167 -0.521182 1.300275 15 6 0 1.361431 -1.408302 0.214910 16 1 0 1.166334 -0.824249 2.278571 17 1 0 -1.626878 -2.432733 0.459761 18 1 0 -1.830571 -1.559890 -1.840440 19 1 0 -1.577855 2.437963 -0.431697 20 1 0 -1.305521 1.611563 1.890560 21 1 0 1.626765 -2.432788 0.459755 22 1 0 1.830526 -1.559937 -1.840438 23 1 0 1.577929 2.437924 -0.431681 24 1 0 1.305556 1.611523 1.890573 --------------------------------------------------------------------- 1T anti 1-2 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632281 -0.469307 -0.928187 2 6 0 -1.763172 -1.290416 -0.837563 3 6 0 -0.640998 0.965646 -0.427969 4 6 0 -2.877404 -0.889603 -0.128577 5 6 0 -2.896458 0.403638 0.512441 6 6 0 -1.871189 1.270933 0.387736 7 1 0 -0.569868 1.690765 -1.261087 8 1 0 -3.740043 -1.541118 -0.040617 9 1 0 0.569905 1.690875 1.261091 10 6 0 0.641013 0.965695 0.428028 11 6 0 1.871166 1.270952 -0.387776 12 6 0 0.632345 -0.469249 0.928318 13 6 0 2.896396 0.403627 -0.512544 14 6 0 1.763221 -1.290361 0.837635 15 6 0 2.877377 -0.889589 0.128520 16 1 0 3.739977 -1.541143 0.040447 17 1 0 -1.737503 -2.276029 -1.294634 18 1 0 0.187525 -0.745588 -1.585167 19 1 0 1.912380 2.246484 -0.867879 20 1 0 3.766580 0.679444 -1.102251 21 1 0 -0.187501 -0.745552 1.585231 22 1 0 1.737580 -2.275979 1.294697 23 1 0 -1.912431 2.246491 0.867787 24 1 0 -3.766695 0.679554 1.102023 --------------------------------------------------------------------- 1Psyn 1-4 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374410 1.223670 0.664177 2 6 0 1.374397 1.223683 -0.664138 3 6 0 0.813470 0.000013 -1.371086 4 6 0 1.374410 -1.223670 -0.664177 5 6 0 1.374397 -1.223683 0.664138 6 6 0 0.813470 -0.000013 1.371086 7 1 0 1.722170 2.069834 1.249840 8 1 0 1.722154 2.069858 -1.249788 9 1 0 1.124801 0.000050 -2.418766 10 1 0 1.722170 -2.069834 -1.249840 11 1 0 1.722154 -2.069858 1.249788 12 1 0 1.124801 -0.000050 2.418766 13 6 0 -1.374397 1.223683 0.664138 14 6 0 -1.374410 1.223670 -0.664177 15 6 0 -0.813470 0.000013 1.371086 16 1 0 -1.722154 2.069858 1.249788 17 6 0 -0.813470 -0.000013 -1.371086 18 1 0 -1.722170 2.069834 -1.249840 19 6 0 -1.374410 -1.223670 0.664177 20 1 0 -1.124801 0.000050 2.418766 21 6 0 -1.374397 -1.223683 -0.664138 22 1 0 -1.124801 -0.000050 -2.418766 23 1 0 -1.722170 -2.069834 1.249840 24 1 0 -1.722154 -2.069858 -1.249788 --------------------------------------------------------------------- 1Psyn 1-2 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424480 1.011224 0.976434 2 6 0 -0.692926 1.559063 -0.396657 3 6 0 -1.006939 -0.415069 1.196299 4 6 0 -1.585744 1.009057 -1.225574 5 6 0 -2.362691 -0.182840 -0.851382 6 6 0 -2.116365 -0.846082 0.283317 7 1 0 -1.296283 -0.555806 2.242975 8 1 0 -1.766235 1.450655 -2.201700 9 1 0 0.709627 -1.761976 1.725177 10 6 0 0.424499 -1.011361 0.976312 11 6 0 1.006949 0.414910 1.196350 12 6 0 0.692922 -1.559007 -0.396859 13 6 0 2.116376 0.846039 0.283421 14 6 0 1.585721 -1.008885 -1.225720 15 6 0 2.362682 0.182954 -0.851375 16 1 0 3.153411 0.510702 -1.520736 17 1 0 -0.145769 2.451404 -0.692129 18 1 0 -0.709619 1.761717 1.725418 19 1 0 1.296289 0.555545 2.243041 20 1 0 2.699831 1.723313 0.552952 21 1 0 0.145765 -2.451313 -0.692438 22 1 0 1.766192 -1.450352 -2.201909 23 1 0 -2.699804 -1.723402 0.552730 24 1 0 -3.153424 -0.510508 -1.520779 --------------------------------------------------------------------- 1Panti 1-2 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619587 0.993914 -0.470671 2 6 0 1.900118 1.350793 0.229635 3 6 0 0.440153 -0.541608 -0.647994 4 6 0 2.893608 0.470635 0.401539 5 6 0 2.813609 -0.904664 -0.115669 6 6 0 1.679028 -1.381797 -0.639935 7 1 0 -0.195444 -0.761363 -1.511085 8 1 0 3.806392 0.773451 0.907494 9 6 0 -0.440181 -0.541601 0.648097 10 6 0 -0.619628 0.993952 0.470722 11 6 0 -1.679070 -1.381751 0.640057 12 6 0 -1.900161 1.350836 -0.229554 13 6 0 -2.813569 -0.904681 0.115536 14 6 0 -2.893516 0.470598 -0.401748 15 1 0 -3.806200 0.773359 -0.907915 16 1 0 2.003496 2.373950 0.587095 17 1 0 0.499869 1.602747 -1.377937 18 1 0 -2.003540 2.374012 -0.586964 19 1 0 -1.629394 -2.392988 1.036177 20 1 0 -3.708163 -1.519691 0.075363 21 1 0 1.629288 -2.393104 -1.035863 22 1 0 3.708215 -1.519664 -0.075592 23 1 0 0.195464 -0.761321 1.511178 24 1 0 -0.499861 1.602853 1.377962 --------------------------------------------------------------------- Naphthalene --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.426199 0.708297 2 6 0 0.000000 1.242096 1.398956 3 6 0 0.000000 0.000000 0.711323 4 6 0 0.000000 0.000000 -0.711323 5 6 0 0.000000 1.242096 -1.398956 6 6 0 0.000000 2.426199 -0.708297 7 1 0 0.000000 -1.235845 2.486040 8 1 0 0.000000 3.370106 1.244658 9 1 0 0.000000 1.235845 2.486040 10 6 0 0.000000 -1.242096 1.398956 11 6 0 0.000000 -1.242096 -1.398956 12 1 0 0.000000 1.235845 -2.486040 13 1 0 0.000000 3.370106 -1.244658 14 6 0 0.000000 -2.426199 -0.708297 15 6 0 0.000000 -2.426199 0.708297 16 1 0 0.000000 -1.235845 -2.486040 17 1 0 0.000000 -3.370106 -1.244658 18 1 0 0.000000 -3.370106 1.244658 --------------------------------------------------------------------- 2-complex --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893780 -2.415760 -0.515263 2 6 0 -0.203545 -2.728248 0.245097 3 6 0 -0.536249 -1.946614 1.378125 4 6 0 0.247718 -0.879135 1.732397 5 6 0 1.395685 -0.535851 0.971269 6 6 0 1.717791 -1.309972 -0.178132 7 1 0 -1.422492 -2.188370 1.956364 8 6 0 0.009488 2.836971 0.115663 9 6 0 -1.121164 2.356540 0.723868 10 6 0 0.514657 2.215502 -1.053513 11 6 0 -1.810325 1.233878 0.192044 12 1 0 -1.510723 2.830501 1.621710 13 6 0 -0.123949 1.125955 -1.584312 14 6 0 -1.301034 0.608319 -0.980055 15 1 0 0.268644 0.631134 -2.469396 16 1 0 1.147576 -3.009020 -1.390404 17 1 0 -0.833621 -3.570022 -0.026484 18 1 0 -0.006754 -0.268252 2.595186 19 1 0 0.529364 3.695205 0.531516 20 1 0 1.421574 2.594419 -1.514421 21 6 0 2.224751 0.563618 1.313791 22 1 0 1.969302 1.154141 2.190024 23 6 0 2.847392 -0.946546 -0.957763 24 1 0 3.086585 -1.539159 -1.837576 25 6 0 3.625096 0.127335 -0.607600 26 1 0 4.487701 0.394447 -1.210718 27 6 0 3.313348 0.888451 0.545742 28 1 0 3.938761 1.734387 0.814627 29 6 0 -1.983380 -0.517431 -1.507959 30 1 0 -1.584572 -0.995849 -2.398996 31 6 0 -2.979667 0.708805 0.800509 32 1 0 -3.362228 1.190343 1.697394 33 6 0 -3.616028 -0.384151 0.268788 34 1 0 -4.511620 -0.776375 0.741569 35 6 0 -3.113080 -1.003272 -0.900713 36 1 0 -3.625201 -1.867893 -1.312280 --------------------------------------------------------------------- 2Tsyn 1-2 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.429097 -1.190164 -0.723436 2 6 0 2.458325 -1.564040 0.606223 3 6 0 1.117159 -0.795084 -1.386620 4 6 0 1.293464 -1.628347 1.359529 5 6 0 0.000795 -1.664664 0.706707 6 6 0 -0.082185 -1.390532 -0.675192 7 6 0 -1.285870 -1.585498 -1.338048 8 1 0 -1.339615 -1.390574 -2.407346 9 6 0 -2.430186 -1.988254 -0.648596 10 6 0 -2.365927 -2.204726 0.725190 11 6 0 -1.156530 -2.055186 1.393197 12 1 0 1.106992 -1.136951 -2.428455 13 1 0 1.336876 -1.846801 2.422517 14 1 0 -3.367033 -2.120347 -1.180863 15 1 0 -3.253906 -2.505104 1.272972 16 1 0 -1.092961 -2.258206 2.459494 17 1 0 1.107038 1.136826 -2.428480 18 6 0 1.117199 0.794981 -1.386637 19 6 0 2.429164 1.190009 -0.723478 20 6 0 -0.082109 1.390507 -0.675214 21 6 0 2.458425 1.563937 0.606166 22 6 0 0.000901 1.664693 0.706673 23 6 0 1.293575 1.628337 1.359481 24 1 0 1.337009 1.846833 2.422460 25 1 0 3.416067 -1.749021 1.085485 26 1 0 3.321462 -1.263779 -1.336407 27 1 0 3.321527 1.263553 -1.336459 28 1 0 3.416181 1.748883 1.085413 29 6 0 -1.285792 1.585507 -1.338064 30 1 0 -1.339559 1.390542 -2.407353 31 6 0 -1.156396 2.055304 1.393159 32 1 0 -1.092804 2.258371 2.459446 33 6 0 -2.365795 2.204874 0.725161 34 1 0 -3.253751 2.505323 1.272940 35 6 0 -2.430081 1.988345 -0.648615 36 1 0 -3.366928 2.120458 -1.180876 --------------------------------------------------------------------- 2Tsyn 2-4 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439952 1.079577 -0.695422 2 6 0 -2.418129 1.406953 0.646254 3 6 0 -1.114132 0.782057 -1.416576 4 6 0 -1.248359 1.201108 1.379835 5 6 0 0.033861 1.461171 0.702403 6 6 0 0.080669 1.376507 -0.699700 7 6 0 1.239862 1.734192 -1.371708 8 1 0 1.268712 1.670413 -2.457519 9 6 0 2.376906 2.135235 -0.666536 10 6 0 2.344362 2.183709 0.721835 11 6 0 1.172278 1.856750 1.401912 12 1 0 -1.140646 1.158947 -2.444711 13 1 0 -1.263174 1.352521 2.456568 14 1 0 3.283851 2.395689 -1.203236 15 1 0 3.226425 2.484537 1.278913 16 1 0 1.136000 1.916696 2.487125 17 1 0 -1.140644 -1.158951 -2.444710 18 6 0 -1.114131 -0.782060 -1.416575 19 6 0 -2.439950 -1.079581 -0.695420 20 6 0 0.080671 -1.376508 -0.699699 21 6 0 -2.418126 -1.406955 0.646257 22 6 0 0.033864 -1.461169 0.702405 23 6 0 -1.248356 -1.201107 1.379837 24 1 0 -1.263171 -1.352519 2.456570 25 1 0 -3.358823 1.571968 1.165788 26 1 0 -3.316622 1.303511 -1.296775 27 1 0 -3.316620 -1.303519 -1.296773 28 1 0 -3.358820 -1.571971 1.165791 29 6 0 1.239864 -1.734194 -1.371707 30 6 0 1.172281 -1.856746 1.401914 31 6 0 2.344365 -2.183705 0.721837 32 6 0 2.376909 -2.135234 -0.666534 33 1 0 1.136003 -1.916689 2.487127 34 1 0 3.226429 -2.484530 1.278916 35 1 0 3.283854 -2.395689 -1.203234 36 1 0 1.268713 -1.670417 -2.457517 --------------------------------------------------------------------- 2Tanti 1-2 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337699 1.262835 1.106263 2 6 0 -1.434025 2.088491 1.363254 3 6 0 -0.495409 -0.154010 0.595593 4 6 0 -2.713308 1.708384 1.021705 5 6 0 -2.974559 0.428896 0.395990 6 6 0 -1.917793 -0.480741 0.171700 7 1 0 -0.191249 -0.883349 1.364285 8 1 0 -3.554733 2.370267 1.203903 9 1 0 0.191213 -0.883309 -1.364080 10 6 0 0.495359 -0.153978 -0.595367 11 6 0 1.917796 -0.480685 -0.171608 12 6 0 0.337611 1.262883 -1.105999 13 6 0 2.974551 0.428916 -0.396087 14 6 0 1.433941 2.088468 -1.363224 15 6 0 2.713235 1.708348 -1.021885 16 1 0 3.554652 2.370193 -1.204265 17 1 0 -1.265785 3.067033 1.804508 18 1 0 0.649301 1.536997 1.467640 19 1 0 -0.649427 1.537082 -1.467250 20 1 0 1.265661 3.066993 -1.804503 21 6 0 -2.197248 -1.712375 -0.414311 22 1 0 -1.385228 -2.420100 -0.572011 23 6 0 -4.275598 0.070372 0.006640 24 1 0 -5.084994 0.775372 0.179710 25 6 0 4.275630 0.070406 -0.006867 26 1 0 5.085010 0.775393 -0.180070 27 6 0 2.197315 -1.712294 0.414431 28 1 0 1.385308 -2.420002 0.572273 29 6 0 -3.491730 -2.057299 -0.795806 30 1 0 -3.683818 -3.023574 -1.251514 31 6 0 -4.534870 -1.156188 -0.586471 32 1 0 -5.547639 -1.414090 -0.880610 33 6 0 3.491839 -2.057211 0.795789 34 1 0 3.683972 -3.023463 1.251525 35 6 0 4.534962 -1.156123 0.586281 36 1 0 5.547762 -1.414016 0.880322 --------------------------------------------------------------------- 2Tanti 1-4 --------------------------------------------------------------------- C -0.338451000 -0.620208000 -1.783732000 C -0.210055000 0.718763000 -1.920842000 C 0.420654000 -1.337980000 -0.680914000 C 0.728230000 1.435832000 -1.113074000 C 1.869361000 0.716306000 -0.595942000 C 1.776036000 -0.685999000 -0.462222000 C 2.889399000 -1.414312000 -0.061307000 H 2.814566000 -2.496537000 0.024815000 C 4.085715000 -0.771979000 0.255361000 C 4.167173000 0.617914000 0.174822000 C 3.068728000 1.354272000 -0.250067000 H 0.576901000 -2.384027000 -0.967060000 H 0.796679000 2.516414000 -1.196158000 H 4.946745000 -1.352459000 0.571909000 H 5.092823000 1.125117000 0.429442000 H 3.136815000 2.435954000 -0.338913000 H -0.576901000 -2.384027000 0.967060000 C -0.420654000 -1.337980000 0.680914000 C -1.776036000 -0.685999000 0.462222000 C 0.338451000 -0.620208000 1.783732000 C -2.889399000 -1.414312000 0.061307000 C -1.869361000 0.716306000 0.595942000 C 0.210055000 0.718763000 1.920842000 C -4.085715000 -0.771979000 -0.255361000 H -2.814566000 -2.496537000 -0.024815000 C -3.068728000 1.354272000 0.250067000 C -0.728230000 1.435832000 1.113074000 C -4.167173000 0.617914000 -0.174822000 H -4.946745000 -1.352459000 -0.571909000 H -3.136815000 2.435954000 0.338913000 H -0.796679000 2.516414000 1.196158000 H -5.092823000 1.125117000 -0.429442000 H 0.839649000 1.265843000 2.616963000 H 1.033043000 -1.185963000 2.396143000 H -0.839649000 1.265843000 -2.616962000 H -1.033043000 -1.185963000 -2.396143000 --------------------------------------------------------------------- 2Psyn 1-2 6 0.420226000 -2.347327000 0.106621000 6 0.363963000 -1.752788000 1.483316000 6 -0.450363000 -1.566662000 -0.910816000 6 -0.562146000 -0.863388000 1.854218000 6 -1.637823000 -0.409143000 0.961231000 6 -1.631234000 -0.803507000 -0.387449000 6 -2.684296000 -0.429422000 -1.216245000 1 -2.680055000 -0.748478000 -2.256728000 6 -3.727960000 0.359407000 -0.733599000 6 -3.722486000 0.772114000 0.595398000 6 -2.684611000 0.381583000 1.437039000 1 -0.759986000 -2.222040000 -1.731475000 1 -0.564726000 -0.468479000 2.867731000 1 -4.539790000 0.650073000 -1.393338000 1 -4.528381000 1.390603000 0.978520000 1 -2.683488000 0.689585000 2.479852000 1 0.926079000 -0.709697000 -2.458275000 6 0.837596000 -0.788019000 -1.368626000 6 1.678951000 -1.921898000 -0.723590000 6 1.065599000 0.580698000 -0.767487000 6 2.922963000 -1.521785000 0.004118000 6 2.176027000 0.824567000 0.061053000 6 3.126542000 -0.253768000 0.371980000 1 4.021106000 0.024591000 0.925123000 1 1.118835000 -2.078729000 2.195170000 1 0.254029000 -3.430614000 0.160931000 1 1.894154000 -2.699875000 -1.463397000 1 3.648494000 -2.291929000 0.255679000 6 0.204330000 1.632583000 -1.071956000 1 -0.647834000 1.449134000 -1.721236000 6 2.380032000 2.107670000 0.574506000 1 3.241653000 2.288578000 1.213043000 6 1.500482000 3.144919000 0.283056000 1 1.669742000 4.134439000 0.696664000 6 0.409593000 2.906608000 -0.546364000 1 -0.282131000 3.708189000 -0.786697000 --------------------------------------------------------- 2Psyn 1-4 symmetry c2v C 0.665204000 1.385536000 2.363819000 C -0.665204000 1.385536000 2.363819000 C -1.380524000 0.809159000 1.157311000 C -0.700554000 1.368921000 -0.079913000 C 0.700554000 1.368921000 -0.079913000 C 1.380524000 0.809159000 1.157311000 H -2.428516000 1.121683000 1.157171000 H 2.428516000 1.121683000 1.157171000 C 0.665204000 -1.385536000 2.363819000 C -0.665204000 -1.385536000 2.363819000 C 1.380524000 -0.809159000 1.157311000 C -1.380524000 -0.809159000 1.157311000 C 0.700554000 -1.368921000 -0.079913000 H 2.428516000 -1.121683000 1.157171000 C -0.700554000 -1.368921000 -0.079913000 H -2.428516000 -1.121683000 1.157171000 C -1.391415000 1.867611000 -1.174882000 C -0.694559000 2.368606000 -2.276483000 C 0.694559000 2.368606000 -2.276483000 H -1.240131000 2.760509000 -3.129610000 H 1.240131000 2.760509000 -3.129610000 C -1.391415000 -1.867611000 -1.174882000 C -0.694559000 -2.368606000 -2.276483000 C 0.694559000 -2.368606000 -2.276483000 H -1.240131000 -2.760509000 -3.129610000 H 1.240131000 -2.760509000 -3.129610000 C 1.391415000 -1.867611000 -1.174882000 C 1.391415000 1.867611000 -1.174882000 H -1.244778000 1.754700000 3.205104000 H 1.244778000 1.754700000 3.205104000 H -1.244778000 -1.754700000 3.205104000 H 1.244778000 -1.754700000 3.205104000 H 2.479033000 -1.866548000 -1.171777000 H -2.479033000 -1.866548000 -1.171777000 H -2.479033000 1.866548000 -1.171777000 H 2.479033000 1.866548000 -1.171777000 --------------------------------------------------------- 2Panti 1-2 symmetry c1 C 0.290383000 1.415841000 -0.728600000 C 1.493710000 2.255211000 -1.007143000 C 0.505256000 -0.114185000 -0.592621000 C 2.724768000 1.781705000 -0.791240000 C 2.971496000 0.414169000 -0.308352000 C 1.912447000 -0.504003000 -0.199371000 H 0.187882000 -0.708959000 -1.457806000 H 3.597971000 2.407100000 -0.964123000 H -0.187884000 -0.708955000 1.457815000 C -0.505257000 -0.114184000 0.592627000 C -1.912447000 -0.504004000 0.199374000 C -0.290387000 1.415844000 0.728597000 C -2.971497000 0.414167000 0.308351000 C -1.493714000 2.255212000 1.007144000 C -2.724771000 1.781704000 0.791239000 H -3.597975000 2.407098000 0.964124000 H 1.349505000 3.274063000 -1.358174000 H -0.522043000 1.625963000 -1.431669000 H 0.522042000 1.625970000 1.431661000 H -1.349509000 3.274063000 1.358175000 C 2.177553000 -1.796550000 0.247286000 H 1.356458000 -2.507103000 0.326123000 C 4.264834000 0.010458000 0.038034000 H 5.079495000 0.725478000 -0.049580000 C -4.264834000 0.010456000 -0.038039000 H -5.079496000 0.725475000 0.049573000 C -2.177550000 -1.796551000 -0.247282000 H -1.356454000 -2.507103000 -0.326117000 C 3.467802000 -2.189637000 0.593798000 H 3.652261000 -3.201169000 0.942460000 C 4.516678000 -1.279758000 0.489620000 H 5.526748000 -1.574854000 0.756485000 C -3.467798000 -2.189639000 -0.593798000 H -3.652255000 -3.201172000 -0.942460000 C -4.516675000 -1.279761000 -0.489624000 H -5.526744000 -1.574858000 -0.756492000 ----------------------------------------------------------- 2Panti 1-4 symmetry c2h C 0.146431000 4.164420000 0.694487000 C -0.113474000 2.981655000 1.391394000 C -0.371738000 1.806120000 0.701209000 C -0.371738000 1.806120000 -0.701209000 C -0.113474000 2.981655000 -1.391394000 C 0.146431000 4.164420000 -0.694487000 H -0.906766000 0.663480000 2.429728000 H 0.343354000 5.082319000 1.240058000 H -0.115353000 2.978998000 2.479054000 C -0.649717000 0.478913000 1.382833000 C -0.649717000 0.478913000 -1.382833000 H -0.115353000 2.978998000 -2.479054000 H 0.343354000 5.082319000 -1.240058000 C -1.822954000 -0.164966000 -0.664878000 C -1.822954000 -0.164966000 0.664878000 H -0.906766000 0.663480000 -2.429728000 H -2.611391000 -0.636626000 -1.243706000 H -2.611391000 -0.636626000 1.243706000 C 1.822954000 0.164966000 0.664878000 C 0.649717000 -0.478913000 1.382833000 C 1.822954000 0.164966000 -0.664878000 H 2.611391000 0.636626000 1.243706000 C 0.371738000 -1.806120000 0.701209000 H 0.906766000 -0.663480000 2.429728000 C 0.649717000 -0.478913000 -1.382833000 H 2.611391000 0.636626000 -1.243706000 C 0.371738000 -1.806120000 -0.701209000 C 0.113474000 -2.981655000 1.391394000 H 0.906766000 -0.663480000 -2.429728000 C 0.113474000 -2.981655000 -1.391394000 C -0.146431000 -4.164420000 0.694487000 H 0.115353000 -2.978998000 2.479054000 C -0.146431000 -4.164420000 -0.694487000 H 0.115353000 -2.978998000 -2.479054000 H -0.343354000 -5.082319000 1.240058000 H -0.343354000 -5.082319000 -1.240058000 ----------------------------------------------------------------- Anthracene symmetry c1 C -3.648856000 0.714020000 0.000003000 C -2.473841000 1.404527000 0.000000000 C -1.218564000 0.717971000 -0.000001000 C -1.218564000 -0.717971000 -0.000001000 C -2.473841000 -1.404527000 0.000001000 C -3.648856000 -0.714020000 0.000003000 C 0.000000000 1.399486000 -0.000001000 C 0.000000000 -1.399486000 -0.000002000 C 1.218564000 -0.717971000 -0.000002000 C 1.218564000 0.717971000 -0.000001000 C 2.473841000 1.404527000 0.000000000 H 2.467788000 2.491477000 0.000001000 C 3.648856000 0.714020000 0.000001000 C 3.648856000 -0.714020000 0.000000000 C 2.473841000 -1.404527000 -0.000002000 H 0.000000000 2.487758000 -0.000001000 H -4.595033000 1.246276000 0.000005000 H -2.467788000 2.491477000 -0.000001000 H -2.467788000 -2.491477000 0.000000000 H -4.595033000 -1.246276000 0.000005000 H 0.000000000 -2.487758000 -0.000003000 H 4.595033000 1.246276000 0.000002000 H 4.595033000 -1.246276000 0.000000000 H 2.467788000 -2.491477000 -0.000004000 ----------------------------------------------------------- 3-complex symmetry c1 C 1.274197000 -2.203576000 -0.749546000 C 0.029037000 -2.162622000 -0.118245000 C -0.129431000 -1.370939000 1.069026000 C 0.968205000 -0.669609000 1.571746000 C 2.215681000 -0.718019000 0.946715000 C 2.371069000 -1.500523000 -0.247137000 C -0.029385000 2.162777000 0.118734000 C -1.274663000 2.203299000 0.749741000 C 0.129605000 1.371307000 -1.068630000 C -2.371185000 1.500050000 0.246912000 H -1.393167000 2.796711000 1.654868000 C -0.967653000 0.669747000 -1.571713000 C -2.215267000 0.717773000 -0.947025000 H -0.844934000 0.062115000 -2.466717000 H 1.392303000 -2.797152000 -1.654614000 H 0.845863000 -0.061824000 2.466693000 C 3.346643000 -0.003708000 1.452528000 H 3.219961000 0.587323000 2.356300000 C 3.647592000 -1.519046000 -0.893149000 H 3.759088000 -2.107690000 -1.800529000 C 4.699685000 -0.816362000 -0.384375000 H 5.663926000 -0.840139000 -0.883451000 C 4.548693000 -0.049487000 0.810805000 H 5.399725000 0.499379000 1.202741000 C -3.345932000 0.003346000 -1.453358000 H -3.218926000 -0.587482000 -2.357242000 C -3.647857000 1.518148000 0.892547000 H -3.759710000 2.106579000 1.800052000 C -4.699647000 0.815337000 0.383261000 H -5.663997000 0.838739000 0.882057000 C -4.548151000 0.048740000 -0.812045000 H -5.398995000 -0.500154000 -1.204485000 C 1.415936000 1.318351000 -1.692760000 H 1.533164000 0.701835000 -2.580711000 C 1.104903000 2.872002000 0.626720000 H 0.980213000 3.469512000 1.526743000 C -1.415667000 -1.317518000 1.693391000 H -1.532514000 -0.700880000 2.581319000 C -1.105606000 -2.871597000 -0.625892000 H -0.981299000 -3.469275000 -1.525853000 C 2.312741000 2.799287000 -0.001502000 H 3.169096000 3.334763000 0.397866000 C -2.313371000 -2.798354000 0.002477000 H -3.170009000 -3.333577000 -0.396703000 C 2.472725000 2.008710000 -1.179304000 H 3.448463000 1.944589000 -1.650542000 C -2.472850000 -2.007568000 1.180187000 H -3.448537000 -1.943045000 1.651551000 ----------------------------------------------------------- 3Tanti symmetry c1 C -3.622575000 -1.631813000 0.940693000 C -2.442607000 -0.942962000 1.160513000 C -1.234892000 -1.382341000 0.598574000 C -1.230487000 -2.556314000 -0.209531000 C -2.461140000 -3.216586000 -0.460389000 C -3.631383000 -2.767307000 0.109730000 C -0.000050000 -0.618358000 0.735835000 C 0.000087000 -3.067891000 -0.682344000 C 1.230593000 -2.556221000 -0.209452000 C 1.234857000 -1.382243000 0.598642000 C 2.442504000 -0.942766000 1.160650000 H 2.441441000 -0.039754000 1.767211000 C 3.622536000 -1.631534000 0.940920000 C 3.631482000 -2.767040000 0.109974000 C 2.461310000 -3.216408000 -0.460220000 H -0.000103000 0.118048000 1.543358000 H -4.546437000 -1.281207000 1.389872000 H -2.441646000 -0.039964000 1.767096000 H -2.457898000 -4.103323000 -1.089050000 H -4.562851000 -3.293385000 -0.076186000 H 0.000139000 -3.953785000 -1.312667000 H 4.546341000 -1.280854000 1.390157000 H 4.562999000 -3.293057000 -0.075867000 H 2.458170000 -4.103153000 -1.088871000 C 1.234831000 1.382245000 -0.598610000 C -0.000067000 0.618340000 -0.735774000 C 1.230555000 2.556250000 0.209448000 C 2.442476000 0.942772000 -1.160622000 C -1.234916000 1.382308000 -0.598531000 H -0.000114000 -0.118079000 -1.543286000 C 0.000042000 3.067922000 0.682324000 C 2.461265000 3.216463000 0.460182000 C 3.622501000 1.631564000 -0.940924000 H 2.441416000 0.039741000 -1.767155000 C -1.230527000 2.556312000 0.209529000 C -2.442621000 0.942899000 -1.160467000 H 0.000087000 3.953846000 1.312604000 H 2.458121000 4.103233000 1.088796000 C 3.631438000 2.767092000 -0.110009000 H 4.546307000 1.280888000 -1.390161000 C -2.461188000 3.216585000 0.460346000 C -3.622596000 1.631750000 -0.940689000 H -2.441647000 0.039874000 -1.767010000 H 4.562949000 3.293130000 0.075806000 C -3.631422000 2.767276000 -0.109771000 H -2.457954000 4.103353000 1.088964000 H -4.546449000 1.281123000 -1.389870000 H -4.562893000 3.293362000 0.076106000 -------------------------------------------------------------- 3Manti symmetry c2h C 1.671365000 0.984611000 3.610965000 C 0.961007000 1.176245000 2.427669000 C 1.359414000 0.561412000 1.246575000 C 2.526036000 -0.246300000 1.239591000 C 3.213637000 -0.460690000 2.453605000 C 2.790117000 0.146583000 3.623486000 C 0.520907000 0.621747000 0.000000000 C 3.018357000 -0.751132000 0.000000000 C 2.526036000 -0.246300000 -1.239591000 C 1.359414000 0.561412000 -1.246575000 C 0.961007000 1.176245000 -2.427669000 H 0.060682000 1.786914000 -2.428601000 C 1.671365000 0.984611000 -3.610965000 C 2.790117000 0.146583000 -3.623486000 C 3.213637000 -0.460690000 -2.453605000 H -0.104108000 1.523199000 0.000000000 H 1.342131000 1.469811000 4.524356000 H 0.060682000 1.786914000 2.428601000 H 4.100040000 -1.089932000 2.450316000 H 3.334867000 -0.019374000 4.547963000 H 3.895898000 -1.392123000 0.000000000 H 1.342131000 1.469811000 -4.524356000 H 3.334867000 -0.019374000 -4.547963000 H 4.100040000 -1.089932000 -2.450316000 C -1.359414000 -0.561412000 -1.246575000 C -0.520907000 -0.621747000 0.000000000 C -2.526036000 0.246300000 -1.239591000 C -0.961007000 -1.176245000 -2.427669000 C -1.359414000 -0.561412000 1.246575000 H 0.104108000 -1.523199000 0.000000000 C -3.018357000 0.751132000 0.000000000 C -3.213637000 0.460690000 -2.453605000 C -1.671365000 -0.984611000 -3.610965000 H -0.060682000 -1.786914000 -2.428601000 C -2.526036000 0.246300000 1.239591000 C -0.961007000 -1.176245000 2.427669000 H -3.895898000 1.392123000 0.000000000 H -4.100040000 1.089932000 -2.450316000 C -2.790117000 -0.146583000 -3.623486000 H -1.342131000 -1.469811000 -4.524356000 C -3.213637000 0.460690000 2.453605000 C -1.671365000 -0.984611000 3.610965000 H -0.060682000 -1.786914000 2.428601000 H -3.334867000 0.019374000 -4.547963000 C -2.790117000 -0.146583000 3.623486000 H -4.100040000 1.089932000 2.450316000 H -1.342131000 -1.469811000 4.524356000 H -3.334867000 0.019374000 4.547963000 ----------------------------------------------------------- 3Trot symmetry c1 C 0.078152000 -2.756420000 2.315344000 C -0.114506000 -1.420019000 1.973627000 C 0.788956000 -0.752370000 1.154754000 C 1.946588000 -1.430997000 0.698791000 C 2.118852000 -2.789600000 1.037604000 C 1.193705000 -3.444852000 1.830195000 C 0.497744000 0.637303000 0.656510000 C 2.926399000 -0.720859000 -0.052992000 C 2.884020000 0.698827000 -0.168376000 C 1.745468000 1.402848000 0.300291000 C 1.770144000 2.794008000 0.331460000 H 0.911379000 3.326935000 0.732955000 C 2.872638000 3.505174000 -0.137763000 C 3.975674000 2.817701000 -0.653159000 C 3.983857000 1.434360000 -0.661785000 H -0.051662000 1.183276000 1.429504000 H -0.642181000 -3.262884000 2.950058000 H -0.999014000 -0.891435000 2.323457000 H 3.000290000 -3.312245000 0.674368000 H 1.341002000 -4.490191000 2.083865000 H 3.798194000 -1.254584000 -0.422853000 H 2.873577000 4.590017000 -0.102235000 H 4.833138000 3.367741000 -1.028649000 H 4.852421000 0.892778000 -1.028361000 C -1.745469000 1.402847000 -0.300291000 C -0.497744000 0.637303000 -0.656510000 C -2.884021000 0.698826000 0.168376000 C -1.770145000 2.794007000 -0.331460000 C -0.788955000 -0.752370000 -1.154754000 H 0.051662000 1.183276000 -1.429504000 C -2.926399000 -0.720860000 0.052992000 C -3.983857000 1.434359000 0.661784000 C -2.872639000 3.505172000 0.137763000 H -0.911381000 3.326934000 -0.732955000 C -1.946588000 -1.430998000 -0.698791000 C 0.114507000 -1.420019000 -1.973626000 H -3.798194000 -1.254586000 0.422853000 H -4.852422000 0.892775000 1.028360000 C -3.975676000 2.817700000 0.653159000 H -2.873579000 4.590016000 0.102235000 C -2.118851000 -2.789601000 -1.037604000 C -0.078150000 -2.756420000 -2.315344000 H 0.999015000 -0.891435000 -2.323457000 H -4.833140000 3.367739000 1.028649000 C -1.193703000 -3.444852000 -1.830195000 H -3.000289000 -3.312246000 -0.674368000 H 0.642183000 -3.262884000 -2.950058000 H -1.341000000 -4.490192000 -2.083865000 ------------------------------------------------------------ 3Min symmetry c1 C -2.372336000 -1.010673000 2.522178000 C -1.727730000 0.108592000 2.007975000 C 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1.391977000 -0.567026000 C 2.416674000 1.534750000 -1.586459000 C 1.423316000 1.479555000 0.623931000 C -1.048608000 1.596135000 0.826060000 C -2.398669000 1.639263000 -1.180508000 C 3.665348000 1.811289000 -1.027216000 H 2.314801000 1.437428000 -2.665569000 C 2.693696000 1.720600000 1.175871000 C 0.239410000 1.425408000 1.429195000 C -2.178961000 1.977679000 1.569976000 H -2.493691000 1.486236000 -2.253375000 C -3.510401000 2.035293000 -0.436838000 C 3.803963000 1.878564000 0.358836000 H 4.528177000 1.955153000 -1.670236000 H 2.791329000 1.805111000 2.255407000 H 0.334209000 1.516613000 2.508300000 C -3.398843000 2.189625000 0.944931000 H -2.079433000 2.119408000 2.643414000 H -4.460489000 2.208902000 -0.931984000 H 4.777528000 2.068525000 0.800167000 H -4.263482000 2.485420000 1.531293000 --------------------------------------------------------------- 3Tin symmetry c1 C -2.523468000 -0.918790000 2.389749000 C -1.820226000 0.193938000 1.960845000 C -0.500494000 0.080243000 1.508467000 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