NBasis: 60 HOMO: 35 Groups: 2 C=C 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C6H4 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 54 55 56 57 58 59 MO eV Symmetry C=C C6H4 Accurate values (for UVVis.py) 60 L+24 21.62 Bu 12 88 0.122060909867 0.877938389778 59 L+23 21.21 Ag 30 70 0.300775974989 0.699223458767 58 L+22 19.52 Bu 75 25 0.751173496246 0.248827308416 57 L+21 18.58 Ag 62 38 0.624888300896 0.375107944012 56 L+20 17.41 Ag 63 37 0.633020043373 0.366962790489 55 L+19 17.01 Bu 66 34 0.659410059452 0.34058251977 54 L+18 16.31 Bu 18 82 0.176755577326 0.82323807478 53 L+17 15.67 Ag 16 84 0.156626030803 0.843378722668 52 L+16 14.85 Bu 33 67 0.328416526318 0.671576678753 51 L+15 14.32 Ag 33 67 0.332981079817 0.667014837265 50 L+14 13.01 Ag 42 58 0.420177519321 0.57982391119 49 L+13 12.32 Bu 60 40 0.597742557526 0.402264595032 48 L+12 11.96 Ag 37 63 0.36756247282 0.632437169552 47 L+11 11.61 Bu 42 58 0.423583745956 0.576404929161 46 L+10 11.21 Bu 49 51 0.491929113865 0.508066117764 45 L+9 11.18 Ag 57 43 0.567256569862 0.432748556137 44 L+8 10.38 Ag 70 30 0.702363371849 0.297637522221 43 L+7 10.32 Bu 39 61 0.393557369709 0.606440126896 42 L+6 9.27 Bu 56 44 0.561974823475 0.438021212816 41 L+5 9.04 Ag 39 61 0.393363624811 0.606632590294 40 L+4 7.42 Bg 13 87 0.128522008657 0.871487975121 39 L+3 4.96 Au 58 42 0.578738927841 0.421266436577 38 L+2 3.01 Bg 83 17 0.831570029259 0.16843020916 37 L+1 2.46 Au 0 100 0.000181859504664 0.999818682671 36 LUMO 1.02 Au 46 54 0.456725358963 0.543282151222 35 HOMO -4.17 Bg 46 54 0.458228588104 0.541778504848 34 H-1 -5.31 Bg 0 100 0.000141570359119 0.99987745285 33 H-2 -5.78 Au 85 15 0.845103025436 0.154899299145 32 H-3 -7.17 Bg 58 42 0.581544995308 0.418465554714 31 H-4 -7.82 Ag 23 77 0.228969946504 0.771028757095 30 H-5 -7.97 Ag 28 72 0.283262968063 0.716733694077 29 H-6 -8.47 Bu 75 25 0.747171938419 0.252818763256 28 H-7 -8.83 Au 12 88 0.119261011481 0.880729436874 27 H-8 -9.45 Ag 75 25 0.745600640774 0.254399329424 26 H-9 -9.56 Bu 54 46 0.540007352829 0.460004806519 25 H-10 -10.18 Bu 4 96 0.0411352664232 0.95887452364 24 H-11 -10.78 Ag 85 15 0.854034006596 0.145976662636 23 H-12 -10.83 Bu 48 52 0.478235006332 0.521770656109 22 H-13 -11.17 Bu 18 82 0.178717583418 0.821268677711 21 H-14 -11.96 Bu 61 39 0.605861961842 0.394132405519 20 H-15 -12.45 Ag 57 43 0.57129919529 0.428717464209 19 H-16 -13.88 Ag 31 69 0.314675450325 0.685335040092 18 H-17 -14.47 Bu 79 21 0.793617129326 0.206381574273 17 H-18 -15.21 Ag 11 89 0.108410328627 0.891603708267 16 H-19 -16.02 Ag 47 53 0.468213140965 0.531786561012 15 H-20 -18.16 Bu 52 48 0.518297016621 0.481704175472 14 H-21 -19.04 Bu 1 99 0.0134246759117 0.986563324928 13 H-22 -19.54 Ag 82 18 0.822625637054 0.177372470498 12 H-23 -20.52 Bu 58 42 0.576933324337 0.423073261976 11 H-24 -22.03 Ag 10 90 0.103909850121 0.896092474461 10 H-25 -271.91 Ag 100 0 1.00000047684 2.9453751722e-006 9 H-26 -271.91 Bu 100 0 1.00000047684 2.25563871936e-006 8 H-27 -272.27 Ag 0 100 0.000413944100728 0.999594867229 7 H-28 -272.28 Bu 0 100 2.74746234936e-005 0.999983966351 6 H-29 -272.3 Ag 0 100 1.34399078888e-005 0.999988675117 5 H-30 -272.3 Bu 0 100 0.000205922086025 0.999789059162 4 H-31 -272.33 Ag 100 0 0.99851244688 0.00148273725063 3 H-32 -272.33 Bu 100 0 0.998768687248 0.0012416318059 2 H-33 -272.66 Ag 0 100 0.0010508481646 0.998946905136 1 H-34 -272.66 Bu 0 100 0.00101272505708 0.998978197575