%RWF=test %NoSave %mem=64GB %Chk=gs.chk # B3LYP/6-31g geom=connectivity Title Card Required 0 1 C C 1 B1 C 2 B2 1 A1 S 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 C 3 B5 2 A4 1 D3 0 C 6 B6 3 A5 2 D4 0 C 6 B7 3 A6 2 D5 0 C 7 B8 6 A7 3 D6 0 C 8 B9 6 A8 3 D7 0 C 9 B10 7 A9 6 D8 0 F 7 B11 6 A10 3 D9 0 F 9 B12 7 A11 6 D10 0 N 8 B13 6 A12 3 D11 0 N 10 B14 8 A13 6 D12 0 S 14 B15 8 A14 6 D13 0 C 11 B16 9 A15 7 D14 0 C 17 B17 11 A16 9 D15 0 S 17 B18 11 A17 9 D16 0 H 18 B19 17 A18 11 D17 0 C 19 B20 17 A19 11 D18 0 C 21 B21 19 A20 17 D19 0 C 22 B22 21 A21 19 D20 0 S 22 B23 21 A22 19 D21 0 C 23 B24 22 A23 21 D22 0 H 23 B25 22 A24 21 D23 0 C 25 B26 23 A25 22 D24 0 H 25 B27 23 A26 22 D25 0 C 27 B28 25 A27 23 D26 0 C 29 B29 27 A28 25 D27 0 S 29 B30 27 A29 25 D28 0 C 30 B31 29 A30 27 D29 0 H 30 B32 29 A31 27 D30 0 C 32 B33 30 A32 29 D31 0 H 32 B34 30 A33 29 D32 0 H 34 B35 32 A34 30 D33 0 C 1 B36 4 A35 3 D34 0 C 37 B37 1 A36 4 D35 0 H 38 B38 37 A37 1 D36 0 H 38 B39 37 A38 1 D37 0 H 38 B40 37 A39 1 D38 0 C 21 B41 19 A40 17 D39 0 C 42 B42 21 A41 19 D40 0 H 43 B43 42 A42 21 D41 0 H 43 B44 42 A43 21 D42 0 H 43 B45 42 A44 21 D43 0 C 1 B46 37 A45 2 D44 0 S 47 B47 1 A46 37 D45 0 C 47 B48 1 A47 37 D46 0 C 48 B49 47 A48 1 D47 0 C 50 B50 48 A49 47 D48 0 H 49 B51 47 A50 1 D49 0 C 50 B52 48 A51 47 D50 0 H 51 B53 50 A52 48 D51 0 S 53 B54 50 A53 48 D52 0 C 53 B55 50 A54 48 D53 0 C 55 B56 53 A55 50 D54 0 C 57 B57 55 A56 53 D55 0 H 56 B58 53 A57 50 D56 0 C 57 B59 55 A58 53 D57 0 H 58 B60 57 A59 55 D58 0 S 60 B61 57 A60 55 D59 0 C 60 B62 57 A61 55 D60 0 C 62 B63 60 A62 57 D61 0 C 64 B64 62 A63 60 D62 0 C 63 B65 60 A64 57 D63 0 C 64 B66 62 A65 60 D64 0 H 65 B67 64 A66 62 D65 0 H 66 B68 63 A67 60 D66 0 H 66 B69 63 A68 60 D67 0 H 66 B70 63 A69 60 D68 0 C 67 B71 64 A70 62 D69 0 C 67 B72 64 A71 62 D70 0 C 72 B73 67 A72 64 D71 0 F 72 B74 67 A73 64 D72 0 C 73 B75 67 A74 64 D73 0 N 73 B76 67 A75 64 D74 0 C 74 B77 72 A76 67 D75 0 F 74 B78 72 A77 67 D76 0 N 76 B79 73 A78 67 D77 0 S 80 B80 76 A79 73 D78 0 C 78 B81 74 A80 72 D79 0 C 82 B82 78 A81 74 D80 0 S 82 B83 78 A82 74 D81 0 H 83 B84 82 A83 78 D82 0 C 83 B85 82 A84 78 D83 0 C 86 B86 83 A85 82 D84 0 C 86 B87 83 A86 82 D85 0 H 87 B88 86 A87 83 D86 0 H 88 B89 86 A88 83 D87 0 H 88 B90 86 A89 83 D88 0 H 88 B91 86 A90 83 D89 0 B1 2.31098401 B2 1.37087762 B3 1.73237277 B4 1.07793497 B5 1.45745442 B6 1.36378549 B7 1.44338017 B8 1.42014079 B9 1.45113582 B10 1.36380380 B11 1.33729372 B12 1.33714290 B13 1.32238378 B14 1.32239887 B15 1.62178899 B16 1.45740196 B17 1.37092277 B18 1.74476709 B19 1.07794129 B20 1.73198995 B21 1.45515863 B22 1.36745059 B23 1.73916983 B24 1.41497830 B25 1.08129186 B26 1.36599735 B27 1.08137372 B28 1.45308735 B29 1.36604597 B30 1.73706561 B31 1.42046343 B32 1.08141278 B33 1.35753859 B34 1.08098467 B35 1.07848545 B36 1.37295389 B37 1.50119494 B38 1.09336892 B39 1.09033176 B40 1.09060700 B41 1.37279665 B42 1.50126577 B43 1.09333996 B44 1.09068561 B45 1.09026792 B46 1.45485757 B47 1.73984440 B48 1.36768702 B49 1.73620238 B50 1.36667449 B51 1.08124486 B52 1.45126517 B53 1.08138133 B54 1.73615705 B55 1.36664780 B56 1.73891539 B57 1.36757310 B58 1.08143255 B59 1.45512828 B60 1.08125165 B61 1.73206970 B62 1.37265249 B63 1.74455656 B64 1.37076383 B65 1.50124817 B66 1.45786417 B67 1.07795845 B68 1.09334243 B69 1.09069910 B70 1.09020927 B71 1.36329204 B72 1.44326404 B73 1.42099175 B74 1.33718820 B75 1.45119422 B76 1.32233668 B77 1.36316590 B78 1.33692467 B79 1.32250224 B80 1.62161964 B81 1.45965646 B82 1.37034456 B83 1.74878842 B84 1.07806702 B85 1.42127556 B86 1.36005790 B87 1.49955322 B88 1.07965499 B89 1.09269639 B90 1.09035621 B91 1.09268717 A1 81.28585450 A2 76.95650214 A3 156.44562563 A4 127.61291172 A5 123.72991529 A6 123.38752378 A7 125.01190663 A8 122.10357869 A9 125.02694348 A10 120.63176977 A11 114.34926781 A12 125.35539475 A13 112.53294362 A14 108.00812039 A15 123.72489144 A16 127.58992972 A17 122.71784587 A18 122.26051770 A19 92.04119074 A20 118.26128793 A21 127.62739844 A22 122.00188453 A23 113.56584893 A24 122.59056298 A25 113.34984231 A26 123.76248396 A27 128.77222119 A28 128.67337970 A29 120.74541811 A30 113.24032569 A31 122.84042812 A32 112.67312874 A33 123.88680660 A34 128.34297773 A35 111.61659146 A36 125.80321733 A37 111.61666721 A38 111.77222055 A39 110.20824024 A40 111.63646815 A41 125.77021173 A42 111.61837363 A43 110.21357171 A44 111.71121083 A45 130.13024368 A46 122.10892108 A47 127.55022680 A48 92.17943553 A49 110.56347095 A50 122.59594179 A51 120.69896739 A52 122.90563121 A53 120.68876788 A54 128.75054802 A55 92.16460876 A56 110.32054480 A57 122.89248329 A58 121.92784978 A59 122.58103886 A60 118.27117333 A61 130.07758988 A62 92.02811727 A63 109.71202155 A64 125.77353961 A65 122.68711406 A66 122.25648350 A67 111.61403580 A68 110.20704094 A69 111.71410937 A70 123.73490640 A71 123.39121894 A72 125.03962660 A73 120.61917728 A74 122.08197807 A75 125.34993356 A76 125.00073783 A77 114.27370483 A78 112.50442874 A79 108.02782428 A80 123.79073786 A81 127.55545144 A82 122.59348383 A83 122.27977412 A84 114.25019102 A85 111.42224490 A86 123.59259250 A87 127.54552713 A88 111.09417249 A89 111.21443021 A90 111.08614408 D1 -0.65672402 D2 -178.87728854 D3 -179.51744570 D4 179.01591957 D5 -0.94437638 D6 -179.91594805 D7 179.92477733 D8 0.01331761 D9 0.17337042 D10 -179.95162975 D11 -0.08597170 D12 179.99883240 D13 -179.97738819 D14 179.91564481 D15 -179.55063887 D16 0.58560663 D17 0.35086938 D18 -179.22357649 D19 178.71927119 D20 -37.42847212 D21 138.94914243 D22 178.02842333 D23 -3.71856508 D24 -0.25315617 D25 177.56493954 D26 178.97129085 D27 -150.12280318 D28 30.32189514 D29 179.87967750 D30 1.32950797 D31 -0.08847337 D32 -179.46591281 D33 -179.56877048 D34 0.88004266 D35 -179.44664821 D36 -86.04440787 D37 34.43348249 D38 154.66144679 D39 -0.89650321 D40 179.39663350 D41 86.77348899 D42 -153.90595694 D43 -33.69738920 D44 178.79286445 D45 39.53878118 D46 -143.66945777 D47 177.14519617 D48 0.14715212 D49 3.44744355 D50 179.31513856 D51 -179.46212440 D52 -152.52852266 D53 27.69101000 D54 -178.41335055 D55 -1.54880299 D56 1.08337382 D57 -178.45785322 D58 179.54659180 D59 138.39972789 D60 -42.05898000 D61 178.79327663 D62 0.83729787 D63 -0.26516882 D64 -179.41592106 D65 -179.78789650 D66 87.46520148 D67 -153.23289518 D68 -33.02942603 D69 1.22625480 D70 -178.76682323 D71 -179.88381836 D72 -0.05037603 D73 179.92702599 D74 -0.04268535 D75 -0.12196820 D76 179.91092960 D77 -179.97743118 D78 0.01391541 D79 -179.98423146 D80 -179.82404515 D81 0.19856872 D82 0.01327424 D83 -179.98240934 D84 0.00656964 D85 179.99654714 D86 -179.97719387 D87 59.75871303 D88 -179.98944761 D89 -59.74616324 1 4 1.0 37 2.0 47 1.0 2 3 2.0 5 1.0 37 1.5 3 4 1.0 6 1.0 4 5 6 7 2.0 8 1.5 7 9 1.5 12 1.0 8 10 1.0 14 2.0 9 11 2.0 13 1.0 10 11 1.5 15 2.0 11 17 1.0 12 13 14 16 1.0 15 16 1.0 16 17 18 2.0 19 1.0 18 20 1.0 42 1.5 19 21 1.0 20 21 22 1.0 42 2.0 22 23 2.0 24 1.0 23 25 1.5 26 1.0 24 27 1.0 25 27 2.0 28 1.0 26 27 29 1.0 28 29 30 2.0 31 1.0 30 32 1.5 33 1.0 31 34 1.0 32 34 2.0 35 1.0 33 34 36 1.0 35 36 37 38 1.0 38 39 1.0 40 1.0 41 1.0 39 40 41 42 43 1.0 43 44 1.0 45 1.0 46 1.0 44 45 46 47 48 1.0 49 2.0 48 50 1.0 49 51 1.5 52 1.0 50 51 2.0 53 1.0 51 54 1.0 52 53 55 1.0 56 2.0 54 55 57 1.0 56 58 1.5 59 1.0 57 58 2.0 60 1.0 58 61 1.0 59 60 62 1.0 63 2.0 61 62 64 1.0 63 65 1.5 66 1.0 64 65 2.0 67 1.0 65 68 1.0 66 69 1.0 70 1.0 71 1.0 67 72 2.0 73 1.5 68 69 70 71 72 74 1.5 75 1.0 73 76 1.0 77 2.0 74 78 2.0 79 1.0 75 76 78 1.5 80 2.0 77 81 1.0 78 82 1.0 79 80 81 1.0 81 82 83 2.0 84 1.0 83 85 1.0 86 1.5 84 87 1.0 85 86 87 2.0 88 1.0 87 89 1.0 88 90 1.0 91 1.0 92 1.0 89 90 91 92